##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_global
_journal_date_recd_electronic     2018-05-25
_journal_date_accepted     2018-06-07
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2018
_journal_volume     74
_journal_issue      7
_journal_page_first     1002
_journal_page_last     1005
_journal_paper_category     GO
_journal_paper_doi     10.1107/S2056989018008423
_journal_coeditor_code     XU5928
_publ_contact_author_name     'Hamdouni,  Noudjoud'
_publ_contact_author_address
;
Laboratoire de Cristallographie
D\'epartement de Physique
Universit\'e Mentouri Constantine
25000 Algeria
;
_publ_contact_author_email     'n_hamdouni@yahoo.fr'
_publ_contact_author_fax     ' '
_publ_contact_author_phone     '00 213 57 53 20 93'
_publ_section_title
;
Crystal structure and Hirshfeld surface analysis of
<i>N</i>-[(2-hydroxynaphthalen-1-yl)(3-methylphenyl)methyl]acetamide
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Boudebbous, Khawla' .
;
Laboratoire de Synth\`ese de Mol\'ecules
d'Int\'er\^ets Biologiques
D\'epartement de Chimie
Universit\'e Mentouri-Constantine
25000 Constantine
Algeria
;
    'Zemamouche, Wissem' .
;
Laboratoire de Cristallographie
D\'epartement de Physique
Universit\'e Mentouri-Constantine
25000 Constantine
Algeria
;
    'Debache, Abdelmadjid' .
;
Laboratoire de Synth\`ese de Mol\'ecules
d'Int\'er\^ets Biologiques
D\'epartement de Chimie
Universit\'e Mentouri-Constantine
25000 Constantine
Algeria
;
    'Hamdouni, Noudjoud' .
;
Laboratoire de Cristallographie
D\'epartement de Physique
Universit\'e Mentouri-Constantine
25000 Constantine
Algeria
;
    'Boudjada, Ali' .
;
Laboratoire de Cristallographie
D\'epartement de Physique
Universit\'e Mentouri-Constantine
25000 Constantine
Algeria
;
_publ_section_synopsis
;
This compound crystallizes with two independent molecules (<i>A</i> and
<i>B</i>) in the asymmetric unit. In the crystal, the  <i>A</i> and <i>B</i>
molecules stack head-to-tail in columns along the <i>b</i>-axis direction.
;
data_I
_chemical_name_systematic
;
<i>N</i>-[(2-Hydroxynaphthalen-1-yl)(3-methylphenyl)methyl]acetamide
;
_chemical_formula_moiety     'C20 H19 N O2'
_chemical_formula_sum     'C20 H19 N O2'
_chemical_formula_iupac     'C20 H19 N O2'
_chemical_formula_weight     305.36
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system     monoclinic
_space_group_name_H-M_alt     'P 21/c'
_space_group_name_Hall     '-P 2ybc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     24.3079(16)
_cell_length_b     7.5677(4)
_cell_length_c     18.4555(14)
_cell_angle_alpha     90
_cell_angle_beta     110.024(8)
_cell_angle_gamma     90
_cell_volume     3189.7(4)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     5580
_cell_measurement_theta_min     3.5220
_cell_measurement_theta_max     32.3200
_cell_measurement_temperature     293(2)
_exptl_crystal_description     'needle'
_exptl_crystal_colour     'colorlese'
_exptl_crystal_size_max     0.260
_exptl_crystal_size_mid     0.130
_exptl_crystal_size_min     0.090
_exptl_crystal_density_diffrn     1.272
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     1296
_exptl_absorpt_coefficient_mu     0.082
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_shelx_estimated_absorpt_T_min     ?
_shelx_estimated_absorpt_T_max     ?
_exptl_absorpt_correction_T_min     0.90713
_exptl_absorpt_correction_T_max     1.00000
_exptl_special_details     ?
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_measurement_device_type     'Agilent Technologies Xcalibur Eos'
_diffrn_measurement_method     '\w scans'
_diffrn_detector_area_resol_mean     8.0226
_diffrn_reflns_number     23278
_diffrn_reflns_av_R_equivalents     0.0252
_diffrn_reflns_theta_min     3.184
_diffrn_reflns_theta_max     32.480
_diffrn_reflns_theta_full     25.241
_diffrn_measured_fraction_theta_max     0.893
_diffrn_measured_fraction_theta_full     0.995
_diffrn_reflns_limit_h_min     -36
_diffrn_reflns_limit_h_max     33
_diffrn_reflns_limit_k_min     -10
_diffrn_reflns_limit_k_max     10
_diffrn_reflns_limit_l_min     -12
_diffrn_reflns_limit_l_max     27
_refine_special_details     ?
_reflns_number_total     10300
_reflns_number_gt     6594
_reflns_threshold_expression     'I > 2\s(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0931
_refine_ls_R_factor_gt     0.0558
_refine_ls_wR_factor_gt     0.1396
_refine_ls_wR_factor_ref     0.1591
_refine_ls_goodness_of_fit_ref     1.026
_refine_ls_restrained_S_all     1.026
_refine_ls_number_reflns     10300
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[\s^2^(Fo^2^)+(0.0676P)^2^+0.4170P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.289
_refine_diff_density_min     -0.204
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     .
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1994)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015), PLATON (Spek, 2009) and publCIF
(Westrip, 2010)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    O O1 0.92362(5) 0.71780(12) 0.51690(7) 0.0382(3) Uani d 1 . .
    H H1 0.9195 0.8173 0.4982 0.057 Uiso calc 1 . .
    O O21 0.56936(5) -0.16567(13) 0.45919(8) 0.0464(3) Uani d 1 . .
    H H21 0.5613 -0.2681 0.4451 0.070 Uiso calc 1 . .
    N N1 0.92900(5) 0.35840(14) 0.50150(7) 0.0306(2) Uani d 1 . .
    H H1A 0.9321 0.4517 0.4766 0.037 Uiso calc 1 . .
    N N21 0.53975(5) 0.19657(14) 0.45137(7) 0.0306(2) Uani d 1 . .
    H H21A 0.5184 0.1032 0.4443 0.037 Uiso calc 1 . .
    C C21 0.61345(6) 0.12477(17) 0.57884(8) 0.0291(3) Uani d 1 . .
    C C216 0.67823(6) 0.12927(18) 0.42822(8) 0.0305(3) Uani d 1 . .
    O O22 0.54173(6) 0.48795(14) 0.43134(9) 0.0563(4) Uani d 1 . .
    C C27 0.60251(6) 0.17987(16) 0.49558(8) 0.0278(3) Uani d 1 . .
    H H27 0.6192 0.2984 0.4978 0.033 Uiso calc 1 . .
    C C7 0.92286(6) 0.37875(16) 0.57749(8) 0.0287(3) Uani d 1 . .
    H H7 0.9068 0.2665 0.5877 0.034 Uiso calc 1 . .
    C C217 0.70322(7) 0.3003(2) 0.44704(9) 0.0376(3) Uani d 1 . .
    H H217 0.6891 0.3759 0.4764 0.045 Uiso calc 1 . .
    C C22 0.57640(7) 0.18155(19) 0.61706(9) 0.0353(3) Uani d 1 . .
    H H22 0.5428 0.2445 0.5898 0.042 Uiso calc 1 . .
    C C15 0.78567(6) 0.60938(19) 0.59489(9) 0.0348(3) Uani d 1 . .
    C C9 0.92993(6) 0.20029(17) 0.46945(9) 0.0339(3) Uani d 1 . .
    C C2 1.03272(6) 0.33243(19) 0.63590(9) 0.0350(3) Uani d 1 . .
    H H2 1.0314 0.2807 0.5896 0.042 Uiso calc 1 . .
    C C16 0.83131(6) 0.48354(18) 0.60542(8) 0.0315(3) Uani d 1 . .
    O O2 0.92749(6) 0.06341(14) 0.50457(8) 0.0561(4) Uani d 1 . .
    C C211 0.63209(6) 0.06506(17) 0.45251(8) 0.0293(3) Uani d 1 . .
    C C12 0.87790(6) 0.68069(17) 0.54142(8) 0.0295(3) Uani d 1 . .
    C C1 0.98150(6) 0.40135(17) 0.64271(8) 0.0306(3) Uani d 1 . .
    C C212 0.61263(7) -0.10654(18) 0.43421(9) 0.0355(3) Uani d 1 . .
    C C11 0.87709(6) 0.51816(17) 0.57498(8) 0.0282(3) Uani d 1 . .
    C C17 0.82953(7) 0.3286(2) 0.64798(11) 0.0446(4) Uani d 1 . .
    H H17 0.8594 0.2455 0.6573 0.053 Uiso calc 1 . .
    C C24 0.63861(8) 0.0530(2) 0.73514(10) 0.0470(4) Uani d 1 . .
    H H24 0.6475 0.0298 0.7874 0.056 Uiso calc 1 . .
    C C14 0.78716(7) 0.7681(2) 0.55555(10) 0.0390(3) Uani d 1 . .
    H H14 0.7568 0.8490 0.5467 0.047 Uiso calc 1 . .
    C C13 0.83230(7) 0.80449(18) 0.53048(9) 0.0358(3) Uani d 1 . .
    H H13 0.8332 0.9113 0.5060 0.043 Uiso calc 1 . .
    C C214 0.67914(8) -0.1549(2) 0.36602(12) 0.0513(4) Uani d 1 . .
    H H214 0.6940 -0.2280 0.3366 0.062 Uiso calc 1 . .
    C C26 0.66307(7) 0.0296(2) 0.62030(10) 0.0402(3) Uani d 1 . .
    H H26 0.6883 -0.0107 0.5958 0.048 Uiso calc 1 . .
    C C6 0.98401(7) 0.4762(2) 0.71238(10) 0.0410(4) Uani d 1 . .
    H H6 0.9504 0.5239 0.7178 0.049 Uiso calc 1 . .
    C C25 0.67531(8) -0.0057(2) 0.69808(11) 0.0485(4) Uani d 1 . .
    H H25 0.7087 -0.0698 0.7252 0.058 Uiso calc 1 . .
    C C4 1.08714(8) 0.4130(2) 0.76614(11) 0.0468(4) Uani d 1 . .
    H H4 1.1222 0.4173 0.8076 0.056 Uiso calc 1 . .
    C C3 1.08604(7) 0.3394(2) 0.69714(10) 0.0412(4) Uani d 1 . .
    C C219 0.77018(7) 0.2456(3) 0.37928(11) 0.0519(4) Uani d 1 . .
    H H219 0.8004 0.2847 0.3632 0.062 Uiso calc 1 . .
    C C29 0.51402(6) 0.34835(18) 0.42162(9) 0.0336(3) Uani d 1 . .
    C C10 0.93414(8) 0.1965(2) 0.39073(11) 0.0473(4) Uani d 1 . .
    H H10A 0.9355 0.3153 0.3732 0.071 Uiso calc 1 . .
    H H10B 0.9005 0.1371 0.3560 0.071 Uiso calc 1 . .
    H H10C 0.9690 0.1347 0.3924 0.071 Uiso calc 1 . .
    C C20 0.73944(7) 0.5718(2) 0.62321(10) 0.0449(4) Uani d 1 . .
    H H20 0.7090 0.6523 0.6147 0.054 Uiso calc 1 . .
    C C215 0.70185(7) 0.0178(2) 0.38405(9) 0.0388(3) Uani d 1 . .
    C C220 0.74777(8) 0.0807(3) 0.36040(11) 0.0512(4) Uani d 1 . .
    H H220 0.7630 0.0077 0.3313 0.061 Uiso calc 1 . .
    C C23 0.58816(8) 0.1468(2) 0.69530(10) 0.0433(4) Uani d 1 . .
    C C213 0.63629(8) -0.2162(2) 0.39051(11) 0.0484(4) Uani d 1 . .
    H H213 0.6224 -0.3309 0.3785 0.058 Uiso calc 1 . .
    C C210 0.44988(7) 0.3386(2) 0.37528(12) 0.0503(4) Uani d 1 . .
    H H210A 0.4366 0.2190 0.3747 0.076 Uiso calc 1 . .
    H H210B 0.4436 0.3766 0.3234 0.076 Uiso calc 1 . .
    H H210C 0.4285 0.4139 0.3981 0.076 Uiso calc 1 . .
    C C218 0.74773(7) 0.3560(2) 0.42277(10) 0.0461(4) Uani d 1 . .
    H H218 0.7631 0.4689 0.4355 0.055 Uiso calc 1 . .
    C C18 0.78482(8) 0.2994(3) 0.67542(12) 0.0529(5) Uani d 1 . .
    H H18 0.7849 0.1970 0.7033 0.063 Uiso calc 1 . .
    C C19 0.73898(8) 0.4201(3) 0.66252(11) 0.0507(4) Uani d 1 . .
    H H19 0.7084 0.3969 0.6807 0.061 Uiso calc 1 . .
    C C5 1.03648(8) 0.4802(2) 0.77408(11) 0.0492(4) Uani d 1 . .
    H H5 1.0376 0.5283 0.8209 0.059 Uiso calc 1 . .
    C C28 0.54747(12) 0.2098(4) 0.73576(14) 0.0749(7) Uani d 1 . .
    H H28A 0.5624 0.1741 0.7889 0.112 Uiso calc 1 . .
    H H28B 0.5094 0.1591 0.7114 0.112 Uiso calc 1 . .
    H H28C 0.5447 0.3363 0.7328 0.112 Uiso calc 1 . .
    C C8 1.14143(8) 0.2672(3) 0.68826(14) 0.0649(6) Uani d 1 . .
    H H8A 1.1327 0.2212 0.6371 0.097 Uiso calc 1 . .
    H H8B 1.1569 0.1745 0.7251 0.097 Uiso calc 1 . .
    H H8C 1.1698 0.3602 0.6969 0.097 Uiso calc 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    O1 0.0442(6) 0.0212(4) 0.0593(7) 0.0018(4) 0.0308(5) 0.0060(4)
    O21 0.0532(7) 0.0250(5) 0.0713(8) -0.0102(4) 0.0348(6) -0.0091(5)
    N1 0.0364(6) 0.0199(5) 0.0361(6) -0.0002(4) 0.0131(5) 0.0017(4)
    N21 0.0328(6) 0.0218(5) 0.0375(7) -0.0029(4) 0.0125(5) 0.0007(4)
    C21 0.0323(7) 0.0236(6) 0.0326(7) -0.0022(5) 0.0129(6) -0.0008(5)
    C216 0.0306(6) 0.0346(7) 0.0262(6) 0.0002(5) 0.0094(5) 0.0007(5)
    O22 0.0550(7) 0.0217(5) 0.0844(10) -0.0031(5) 0.0137(7) 0.0039(5)
    C27 0.0307(6) 0.0214(5) 0.0334(7) -0.0018(5) 0.0138(5) -0.0016(5)
    C7 0.0304(6) 0.0216(6) 0.0357(7) 0.0006(5) 0.0134(6) 0.0036(5)
    C217 0.0391(8) 0.0425(8) 0.0335(8) -0.0097(6) 0.0154(6) -0.0029(6)
    C22 0.0365(7) 0.0356(7) 0.0364(8) 0.0049(6) 0.0160(6) 0.0011(6)
    C15 0.0312(7) 0.0379(7) 0.0366(8) -0.0006(6) 0.0135(6) -0.0049(6)
    C9 0.0317(7) 0.0235(6) 0.0472(9) -0.0013(5) 0.0144(6) -0.0036(6)
    C2 0.0346(7) 0.0344(7) 0.0366(8) 0.0015(6) 0.0127(6) 0.0013(6)
    C16 0.0301(6) 0.0311(7) 0.0337(7) -0.0021(5) 0.0117(6) 0.0014(5)
    O2 0.0834(9) 0.0205(5) 0.0766(9) -0.0016(5) 0.0432(8) 0.0008(5)
    C211 0.0317(7) 0.0276(6) 0.0304(7) -0.0001(5) 0.0129(5) -0.0014(5)
    C12 0.0318(6) 0.0246(6) 0.0342(7) 0.0002(5) 0.0141(6) 0.0009(5)
    C1 0.0345(7) 0.0213(6) 0.0361(7) 0.0011(5) 0.0121(6) 0.0036(5)
    C212 0.0387(7) 0.0274(7) 0.0428(8) -0.0015(5) 0.0167(6) -0.0048(6)
    C11 0.0276(6) 0.0248(6) 0.0326(7) 0.0012(5) 0.0110(5) 0.0016(5)
    C17 0.0440(9) 0.0422(8) 0.0508(10) -0.0002(7) 0.0205(8) 0.0125(7)
    C24 0.0557(10) 0.0484(9) 0.0350(8) -0.0033(8) 0.0128(8) 0.0063(7)
    C14 0.0343(7) 0.0360(7) 0.0473(9) 0.0087(6) 0.0149(7) -0.0007(6)
    C13 0.0417(8) 0.0249(6) 0.0418(8) 0.0066(5) 0.0156(7) 0.0052(6)
    C214 0.0584(11) 0.0471(9) 0.0564(11) 0.0065(8) 0.0299(9) -0.0146(8)
    C26 0.0376(8) 0.0408(8) 0.0440(9) 0.0069(6) 0.0162(7) 0.0040(7)
    C6 0.0445(8) 0.0353(8) 0.0441(9) 0.0043(6) 0.0163(7) -0.0051(6)
    C25 0.0446(9) 0.0497(9) 0.0456(10) 0.0085(7) 0.0080(8) 0.0122(8)
    C4 0.0446(9) 0.0390(8) 0.0450(10) -0.0014(7) -0.0001(7) -0.0004(7)
    C3 0.0360(8) 0.0383(8) 0.0456(9) 0.0024(6) 0.0092(7) 0.0052(7)
    C219 0.0357(8) 0.0759(13) 0.0489(10) -0.0040(8) 0.0207(7) 0.0102(9)
    C29 0.0386(7) 0.0248(6) 0.0393(8) 0.0007(5) 0.0159(6) 0.0005(5)
    C10 0.0535(10) 0.0407(9) 0.0503(10) -0.0039(7) 0.0213(8) -0.0123(7)
    C20 0.0373(8) 0.0522(9) 0.0504(10) -0.0037(7) 0.0218(7) -0.0109(8)
    C215 0.0369(7) 0.0463(8) 0.0363(8) 0.0065(6) 0.0165(6) 0.0002(6)
    C220 0.0455(9) 0.0694(12) 0.0473(10) 0.0113(8) 0.0269(8) 0.0031(9)
    C23 0.0516(9) 0.0458(9) 0.0377(8) 0.0003(7) 0.0222(7) 0.0003(7)
    C213 0.0562(10) 0.0323(8) 0.0625(12) -0.0017(7) 0.0275(9) -0.0151(7)
    C210 0.0430(9) 0.0403(9) 0.0606(12) 0.0038(7) 0.0086(8) 0.0067(8)
    C218 0.0402(8) 0.0580(10) 0.0401(9) -0.0148(7) 0.0136(7) 0.0016(8)
    C18 0.0542(10) 0.0539(10) 0.0581(12) -0.0071(8) 0.0289(9) 0.0143(9)
    C19 0.0468(9) 0.0613(11) 0.0540(11) -0.0136(8) 0.0303(8) -0.0072(9)
    C5 0.0584(11) 0.0426(9) 0.0412(9) 0.0005(7) 0.0102(8) -0.0108(7)
    C28 0.0897(16) 0.0980(17) 0.0534(13) 0.0242(13) 0.0456(12) 0.0081(12)
    C8 0.0353(9) 0.0847(15) 0.0676(14) 0.0108(9) 0.0084(9) -0.0033(11)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes) are
estimated using the full covariance matrix. The cell esds are taken into
account individually in the estimation of esds in distances, angles and
torsion angles; correlations between esds in cell parameters are only used
when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    O1 C12 . 1.3651(17) ?
    O1 H1 . 0.8200 ?
    O21 C212 . 1.3605(19) ?
    O21 H21 . 0.8200 ?
    N1 C9 . 1.3384(17) ?
    N1 C7 . 1.4683(19) ?
    N1 H1A . 0.8600 ?
    N21 C29 . 1.3329(18) ?
    N21 C27 . 1.4685(18) ?
    N21 H21A . 0.8600 ?
    C21 C26 . 1.388(2) ?
    C21 C22 . 1.389(2) ?
    C21 C27 . 1.525(2) ?
    C216 C217 . 1.422(2) ?
    C216 C215 . 1.424(2) ?
    C216 C211 . 1.4281(19) ?
    O22 C29 . 1.2324(17) ?
    C27 C211 . 1.5149(19) ?
    C27 H27 . 0.9800 ?
    C7 C11 . 1.5224(18) ?
    C7 C1 . 1.528(2) ?
    C7 H7 . 0.9800 ?
    C217 C218 . 1.371(2) ?
    C217 H217 . 0.9300 ?
    C22 C23 . 1.398(2) ?
    C22 H22 . 0.9300 ?
    C15 C14 . 1.410(2) ?
    C15 C20 . 1.421(2) ?
    C15 C16 . 1.424(2) ?
    C9 O2 . 1.2341(18) ?
    C9 C10 . 1.491(2) ?
    C2 C1 . 1.395(2) ?
    C2 C3 . 1.399(2) ?
    C2 H2 . 0.9300 ?
    C16 C17 . 1.420(2) ?
    C16 C11 . 1.4323(19) ?
    C211 C212 . 1.3838(19) ?
    C12 C11 . 1.3803(18) ?
    C12 C13 . 1.4120(19) ?
    C1 C6 . 1.387(2) ?
    C212 C213 . 1.410(2) ?
    C17 C18 . 1.365(2) ?
    C17 H17 . 0.9300 ?
    C24 C25 . 1.371(3) ?
    C24 C23 . 1.390(2) ?
    C24 H24 . 0.9300 ?
    C14 C13 . 1.357(2) ?
    C14 H14 . 0.9300 ?
    C13 H13 . 0.9300 ?
    C214 C213 . 1.351(3) ?
    C214 C215 . 1.413(2) ?
    C214 H214 . 0.9300 ?
    C26 C25 . 1.389(2) ?
    C26 H26 . 0.9300 ?
    C6 C5 . 1.389(2) ?
    C6 H6 . 0.9300 ?
    C25 H25 . 0.9300 ?
    C4 C3 . 1.382(3) ?
    C4 C5 . 1.386(3) ?
    C4 H4 . 0.9300 ?
    C3 C8 . 1.513(2) ?
    C219 C220 . 1.359(3) ?
    C219 C218 . 1.393(3) ?
    C219 H219 . 0.9300 ?
    C29 C210 . 1.502(2) ?
    C10 H10A . 0.9600 ?
    C10 H10B . 0.9600 ?
    C10 H10C . 0.9600 ?
    C20 C19 . 1.360(3) ?
    C20 H20 . 0.9300 ?
    C215 C220 . 1.413(2) ?
    C220 H220 . 0.9300 ?
    C23 C28 . 1.506(3) ?
    C213 H213 . 0.9300 ?
    C210 H210A . 0.9600 ?
    C210 H210B . 0.9600 ?
    C210 H210C . 0.9600 ?
    C218 H218 . 0.9300 ?
    C18 C19 . 1.397(3) ?
    C18 H18 . 0.9300 ?
    C19 H19 . 0.9300 ?
    C5 H5 . 0.9300 ?
    C28 H28A . 0.9600 ?
    C28 H28B . 0.9600 ?
    C28 H28C . 0.9600 ?
    C8 H8A . 0.9600 ?
    C8 H8B . 0.9600 ?
    C8 H8C . 0.9600 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C12 O1 H1 . . 109.5 ?
    C212 O21 H21 . . 109.5 ?
    C9 N1 C7 . . 122.58(12) ?
    C9 N1 H1A . . 118.7 ?
    C7 N1 H1A . . 118.7 ?
    C29 N21 C27 . . 123.69(11) ?
    C29 N21 H21A . . 118.2 ?
    C27 N21 H21A . . 118.2 ?
    C26 C21 C22 . . 118.21(14) ?
    C26 C21 C27 . . 121.07(13) ?
    C22 C21 C27 . . 120.50(12) ?
    C217 C216 C215 . . 117.21(13) ?
    C217 C216 C211 . . 123.30(13) ?
    C215 C216 C211 . . 119.48(13) ?
    N21 C27 C211 . . 110.32(11) ?
    N21 C27 C21 . . 111.90(11) ?
    C211 C27 C21 . . 114.93(11) ?
    N21 C27 H27 . . 106.4 ?
    C211 C27 H27 . . 106.4 ?
    C21 C27 H27 . . 106.4 ?
    N1 C7 C11 . . 110.84(11) ?
    N1 C7 C1 . . 113.06(11) ?
    C11 C7 C1 . . 114.91(11) ?
    N1 C7 H7 . . 105.7 ?
    C11 C7 H7 . . 105.7 ?
    C1 C7 H7 . . 105.7 ?
    C218 C217 C216 . . 121.25(15) ?
    C218 C217 H217 . . 119.4 ?
    C216 C217 H217 . . 119.4 ?
    C21 C22 C23 . . 121.86(14) ?
    C21 C22 H22 . . 119.1 ?
    C23 C22 H22 . . 119.1 ?
    C14 C15 C20 . . 121.51(14) ?
    C14 C15 C16 . . 118.93(13) ?
    C20 C15 C16 . . 119.55(14) ?
    O2 C9 N1 . . 120.47(15) ?
    O2 C9 C10 . . 121.82(14) ?
    N1 C9 C10 . . 117.71(13) ?
    C1 C2 C3 . . 121.46(15) ?
    C1 C2 H2 . . 119.3 ?
    C3 C2 H2 . . 119.3 ?
    C17 C16 C15 . . 117.26(14) ?
    C17 C16 C11 . . 122.87(13) ?
    C15 C16 C11 . . 119.85(13) ?
    C212 C211 C216 . . 118.84(13) ?
    C212 C211 C27 . . 118.84(12) ?
    C216 C211 C27 . . 122.30(12) ?
    O1 C12 C11 . . 118.06(12) ?
    O1 C12 C13 . . 120.29(12) ?
    C11 C12 C13 . . 121.63(13) ?
    C6 C1 C2 . . 118.62(14) ?
    C6 C1 C7 . . 120.59(13) ?
    C2 C1 C7 . . 120.53(13) ?
    O21 C212 C211 . . 117.73(13) ?
    O21 C212 C213 . . 120.96(13) ?
    C211 C212 C213 . . 121.31(14) ?
    C12 C11 C16 . . 118.12(12) ?
    C12 C11 C7 . . 120.58(12) ?
    C16 C11 C7 . . 121.29(11) ?
    C18 C17 C16 . . 121.15(16) ?
    C18 C17 H17 . . 119.4 ?
    C16 C17 H17 . . 119.4 ?
    C25 C24 C23 . . 120.58(16) ?
    C25 C24 H24 . . 119.7 ?
    C23 C24 H24 . . 119.7 ?
    C13 C14 C15 . . 120.97(13) ?
    C13 C14 H14 . . 119.5 ?
    C15 C14 H14 . . 119.5 ?
    C14 C13 C12 . . 120.22(13) ?
    C14 C13 H13 . . 119.9 ?
    C12 C13 H13 . . 119.9 ?
    C213 C214 C215 . . 121.49(15) ?
    C213 C214 H214 . . 119.3 ?
    C215 C214 H214 . . 119.3 ?
    C21 C26 C25 . . 120.53(15) ?
    C21 C26 H26 . . 119.7 ?
    C25 C26 H26 . . 119.7 ?
    C1 C6 C5 . . 120.36(15) ?
    C1 C6 H6 . . 119.8 ?
    C5 C6 H6 . . 119.8 ?
    C24 C25 C26 . . 120.51(15) ?
    C24 C25 H25 . . 119.7 ?
    C26 C25 H25 . . 119.7 ?
    C3 C4 C5 . . 120.53(16) ?
    C3 C4 H4 . . 119.7 ?
    C5 C4 H4 . . 119.7 ?
    C4 C3 C2 . . 118.70(15) ?
    C4 C3 C8 . . 120.54(16) ?
    C2 C3 C8 . . 120.76(17) ?
    C220 C219 C218 . . 119.79(16) ?
    C220 C219 H219 . . 120.1 ?
    C218 C219 H219 . . 120.1 ?
    O22 C29 N21 . . 121.52(14) ?
    O22 C29 C210 . . 122.30(13) ?
    N21 C29 C210 . . 116.19(12) ?
    C9 C10 H10A . . 109.5 ?
    C9 C10 H10B . . 109.5 ?
    H10A C10 H10B . . 109.5 ?
    C9 C10 H10C . . 109.5 ?
    H10A C10 H10C . . 109.5 ?
    H10B C10 H10C . . 109.5 ?
    C19 C20 C15 . . 121.13(16) ?
    C19 C20 H20 . . 119.4 ?
    C15 C20 H20 . . 119.4 ?
    C220 C215 C214 . . 121.67(15) ?
    C220 C215 C216 . . 119.56(15) ?
    C214 C215 C216 . . 118.76(15) ?
    C219 C220 C215 . . 121.34(17) ?
    C219 C220 H220 . . 119.3 ?
    C215 C220 H220 . . 119.3 ?
    C24 C23 C22 . . 118.29(15) ?
    C24 C23 C28 . . 120.65(17) ?
    C22 C23 C28 . . 121.06(16) ?
    C214 C213 C212 . . 120.09(15) ?
    C214 C213 H213 . . 120.0 ?
    C212 C213 H213 . . 120.0 ?
    C29 C210 H210A . . 109.5 ?
    C29 C210 H210B . . 109.5 ?
    H210A C210 H210B . . 109.5 ?
    C29 C210 H210C . . 109.5 ?
    H210A C210 H210C . . 109.5 ?
    H210B C210 H210C . . 109.5 ?
    C217 C218 C219 . . 120.84(16) ?
    C217 C218 H218 . . 119.6 ?
    C219 C218 H218 . . 119.6 ?
    C17 C18 C19 . . 121.43(17) ?
    C17 C18 H18 . . 119.3 ?
    C19 C18 H18 . . 119.3 ?
    C20 C19 C18 . . 119.41(16) ?
    C20 C19 H19 . . 120.3 ?
    C18 C19 H19 . . 120.3 ?
    C4 C5 C6 . . 120.32(16) ?
    C4 C5 H5 . . 119.8 ?
    C6 C5 H5 . . 119.8 ?
    C23 C28 H28A . . 109.5 ?
    C23 C28 H28B . . 109.5 ?
    H28A C28 H28B . . 109.5 ?
    C23 C28 H28C . . 109.5 ?
    H28A C28 H28C . . 109.5 ?
    H28B C28 H28C . . 109.5 ?
    C3 C8 H8A . . 109.5 ?
    C3 C8 H8B . . 109.5 ?
    H8A C8 H8B . . 109.5 ?
    C3 C8 H8C . . 109.5 ?
    H8A C8 H8C . . 109.5 ?
    H8B C8 H8C . . 109.5 ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C29 N21 C27 C211 . . . . -114.66(14) ?
    C29 N21 C27 C21 . . . . 116.05(14) ?
    C26 C21 C27 N21 . . . . 151.70(13) ?
    C22 C21 C27 N21 . . . . -33.75(17) ?
    C26 C21 C27 C211 . . . . 24.87(18) ?
    C22 C21 C27 C211 . . . . -160.59(12) ?
    C9 N1 C7 C11 . . . . -133.02(13) ?
    C9 N1 C7 C1 . . . . 96.29(15) ?
    C215 C216 C217 C218 . . . . 0.8(2) ?
    C211 C216 C217 C218 . . . . 179.63(15) ?
    C26 C21 C22 C23 . . . . 0.6(2) ?
    C27 C21 C22 C23 . . . . -174.10(14) ?
    C7 N1 C9 O2 . . . . -2.4(2) ?
    C7 N1 C9 C10 . . . . 177.78(13) ?
    C14 C15 C16 C17 . . . . 177.55(15) ?
    C20 C15 C16 C17 . . . . -3.2(2) ?
    C14 C15 C16 C11 . . . . -1.1(2) ?
    C20 C15 C16 C11 . . . . 178.11(14) ?
    C217 C216 C211 C212 . . . . -177.01(14) ?
    C215 C216 C211 C212 . . . . 1.8(2) ?
    C217 C216 C211 C27 . . . . 4.8(2) ?
    C215 C216 C211 C27 . . . . -176.35(13) ?
    N21 C27 C211 C212 . . . . -58.80(17) ?
    C21 C27 C211 C212 . . . . 68.83(17) ?
    N21 C27 C211 C216 . . . . 119.38(14) ?
    C21 C27 C211 C216 . . . . -112.99(14) ?
    C3 C2 C1 C6 . . . . -0.8(2) ?
    C3 C2 C1 C7 . . . . -174.92(13) ?
    N1 C7 C1 C6 . . . . 159.58(13) ?
    C11 C7 C1 C6 . . . . 30.96(18) ?
    N1 C7 C1 C2 . . . . -26.40(17) ?
    C11 C7 C1 C2 . . . . -155.01(13) ?
    C216 C211 C212 O21 . . . . 178.84(13) ?
    C27 C211 C212 O21 . . . . -2.9(2) ?
    C216 C211 C212 C213 . . . . -1.8(2) ?
    C27 C211 C212 C213 . . . . 176.44(15) ?
    O1 C12 C11 C16 . . . . 175.87(12) ?
    C13 C12 C11 C16 . . . . -5.8(2) ?
    O1 C12 C11 C7 . . . . -5.6(2) ?
    C13 C12 C11 C7 . . . . 172.67(13) ?
    C17 C16 C11 C12 . . . . -173.44(15) ?
    C15 C16 C11 C12 . . . . 5.1(2) ?
    C17 C16 C11 C7 . . . . 8.1(2) ?
    C15 C16 C11 C7 . . . . -173.32(13) ?
    N1 C7 C11 C12 . . . . -48.06(17) ?
    C1 C7 C11 C12 . . . . 81.66(17) ?
    N1 C7 C11 C16 . . . . 130.38(13) ?
    C1 C7 C11 C16 . . . . -99.91(15) ?
    C15 C16 C17 C18 . . . . 2.0(3) ?
    C11 C16 C17 C18 . . . . -179.34(16) ?
    C20 C15 C14 C13 . . . . 178.32(15) ?
    C16 C15 C14 C13 . . . . -2.5(2) ?
    C15 C14 C13 C12 . . . . 1.9(2) ?
    O1 C12 C13 C14 . . . . -179.37(14) ?
    C11 C12 C13 C14 . . . . 2.4(2) ?
    C22 C21 C26 C25 . . . . -0.6(2) ?
    C27 C21 C26 C25 . . . . 174.04(14) ?
    C2 C1 C6 C5 . . . . -0.7(2) ?
    C7 C1 C6 C5 . . . . 173.47(14) ?
    C23 C24 C25 C26 . . . . 0.9(3) ?
    C21 C26 C25 C24 . . . . -0.1(3) ?
    C5 C4 C3 C2 . . . . -0.8(2) ?
    C5 C4 C3 C8 . . . . 179.53(18) ?
    C1 C2 C3 C4 . . . . 1.5(2) ?
    C1 C2 C3 C8 . . . . -178.80(16) ?
    C27 N21 C29 O22 . . . . -1.9(2) ?
    C27 N21 C29 C210 . . . . 177.50(14) ?
    C14 C15 C20 C19 . . . . -178.58(17) ?
    C16 C15 C20 C19 . . . . 2.2(2) ?
    C213 C214 C215 C220 . . . . 178.20(18) ?
    C213 C214 C215 C216 . . . . -0.8(3) ?
    C217 C216 C215 C220 . . . . -0.7(2) ?
    C211 C216 C215 C220 . . . . -179.58(14) ?
    C217 C216 C215 C214 . . . . 178.34(15) ?
    C211 C216 C215 C214 . . . . -0.6(2) ?
    C218 C219 C220 C215 . . . . 0.0(3) ?
    C214 C215 C220 C219 . . . . -178.66(18) ?
    C216 C215 C220 C219 . . . . 0.3(3) ?
    C25 C24 C23 C22 . . . . -0.9(3) ?
    C25 C24 C23 C28 . . . . 179.38(19) ?
    C21 C22 C23 C24 . . . . 0.1(2) ?
    C21 C22 C23 C28 . . . . 179.89(18) ?
    C215 C214 C213 C212 . . . . 0.9(3) ?
    O21 C212 C213 C214 . . . . 179.81(17) ?
    C211 C212 C213 C214 . . . . 0.5(3) ?
    C216 C217 C218 C219 . . . . -0.5(3) ?
    C220 C219 C218 C217 . . . . 0.1(3) ?
    C16 C17 C18 C19 . . . . 0.3(3) ?
    C15 C20 C19 C18 . . . . 0.2(3) ?
    C17 C18 C19 C20 . . . . -1.4(3) ?
    C3 C4 C5 C6 . . . . -0.7(3) ?
    C1 C6 C5 C4 . . . . 1.4(3) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    N1 H1A O1 . 0.86 2.18 2.7424(14) 123 yes
    N21 H21A O21 . 0.86 2.35 2.8254(15) 115 yes
    O1 H1 O2 1_565 0.82 1.87 2.6298(14) 153 yes
    O21 H21 O22 1_545 0.82 1.90 2.7111(15) 169 yes
    C2 H2 O1 3_766 0.93 2.56 3.358(2) 145 yes
    C13 H13 O2 1_565 0.93 2.57 3.191(2) 124 yes
_shelx_hkl_file
;
 -36   1   5-129.346 83.1898   1
 -36   1   6-34.0152 78.4023   1
 -36   2   8  163.35 89.2757   1
 -35   0   2 149.355 91.7632   1
 -35   0   3 19.6563 60.7463   1
 -35   0   4 55.5252 67.6269   1
 -35   0   5 103.663 89.6883   1
 -35   0   6 63.3104 70.5377   1
 -35   0   7 124.755 95.2136   1
 -35   0   8 195.914 100.959   1
 -35   0   9 13.5464 62.6058   1
 -35   0  10 -136.14 111.467   1
 -35   1   4 166.643 88.8105   1
 -35   1   5 334.058 108.803   1
 -35   1   6-107.045 72.6899   1
 -35   1   7-155.822 96.1921   1
 -35   1   8-37.3115 67.7758   1
 -35   1   9-146.005 95.6878   1
 -35   1  10 45.5772 66.3945   1
 -35   1  11 100.424 65.2388   1
 -35   2   7 296.968 98.1165   1
 -35   2   8 205.198 89.0298   1
 -35   2   9 39.9072  54.963   1
 -35   2  10 273.578 108.895   1
 -35   2  11 215.696 105.095   1
 -35   3  10 187.842 105.209   1
 -35   3  11 313.721 132.739   1
 -34   0   1 33.5828 62.2393   1
 -34   0   2 1027.58 186.464   1
 -34   0   3 98.6805 71.1581   1
 -34   0   4 695.105 148.415   1
 -34   0   5 212.582 99.6558   1
 -34   0   6 801.704 160.851   1
 -34   0   7 140.162 80.6921   1
 -34   0   8 120.829 80.0915   1
 -34   0   9 99.4329 81.7432   1
 -34   0  10 11.6321 72.4414   1
 -34   0  11-101.224 94.2343   1
 -34   0  12-114.943 95.8487   1
 -34   0  13 -83.606 87.5793   1
 -34   1   1-11.8485 62.7243   1
 -34   1   2-48.1836 68.2243   1
 -34   1   3 24.7169 52.3964   1
 -34   1   4  265.50 69.8383   1
 -34   1   5 78.5743 123.169   1
 -34   1   6 649.314 99.1719   1
 -34   1   7 264.409 100.548   1
 -34   1   8 98.8273 130.591   1
 -34   1   9 48.1361 237.325   1
 -34   1  10  282.93  100.78   1
 -34   1  11 445.654 165.681   1
 -34   1  12 56.3098 55.1585   1
 -34   1  13 817.903 163.482   1
 -34   1  14 94.8373 87.8832   1
 -34   2   5 161.624 86.3098   1
 -34   2   6-45.9861 62.8558   1
 -34   2   7 310.722 95.0856   1
 -34   2   8 53.3046 166.669   1
 -34   2   9 247.332 89.3771   1
 -34   2  10 145.265 83.3121   1
 -34   2  11 76.1328 76.0594   1
 -34   2  12 582.317 144.185   1
 -34   2  13 121.561 97.4056   1
 -34   3   9 231.288 100.981   1
 -34   3  10 434.745 131.771   1
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   2   5   7  9.7467 35.8386   1
   2   5   8 808.417 74.0638   1
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   2   5  15-35.9771 48.7035   1
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   2   5  19 101.486 50.3034   1
   2   5  20 0.25926 66.9326   1
   2   5  21 86.4599 82.1027   1
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   2   6   9 26.9151 40.3913   1
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   2   6  18 39.4935  85.066   1
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   2   8   5 54.3183 24.8303   1
   2   8   6 1301.52 88.0138   1
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   2   8   8 3598.81 164.981   1
   2   8   9 1301.57 96.7833   1
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   2   9   4 993.575  107.39   1
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   2   9   6 95.5567 51.1147   1
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   3   0   4 7509.21 253.811   1
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   3   0  15 149.618 68.0726   1
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   3   0  19 13.1706 46.6358   1
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   3   1   5124830.0 2718.93   1
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   3   1   751657.60 1238.79   1
   3   1   8 3002.03 345.796   1
   3   1   9 3216.75 185.421   1
   3   1  10 438.773 100.519   1
   3   1  11 2526.37 121.362   1
   3   1  12 3397.86 301.627   1
   3   1  13 553.227 65.4955   1
   3   1  14 819.666 68.2197   1
   3   1  15 3.31818 26.8312   1
   3   1  16  50.783 30.6172   1
   3   1  17 1066.27 108.979   1
   3   1  18 358.821 58.0032   1
   3   1  19 41.4413 69.5064   1
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   3   1  21 148.469 56.2635   1
   3   1  22 198.812  56.923   1
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   3   1  24  34.308 48.4926   1
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   3   2   222220.20 501.895   1
   3   2   3 294.193 27.8925   1
   3   2   4 2426.86  75.222   1
   3   2   514961.30 353.238   1
   3   2   613701.90 515.091   1
   3   2   7 870.877 77.7529   1
   3   2   8 891.305 48.0799   1
   3   2   9 2166.54 82.7377   1
   3   2  10 789.328 49.9977   1
   3   2  11  47.737 28.1217   1
   3   2  12 5674.96 207.097   1
   3   2  13 3392.59 643.545   1
   3   2  14-62.0308 83.1263   1
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   3   2  16 27.2462 53.5828   1
   3   2  17 86.5185 29.5146   1
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   3   3   366609.20 1457.10   1
   3   3   411056.40 256.294   1
   3   3   528793.40 641.621   1
   3   3   6 4795.39 144.973   1
   3   3   7 575.791 95.5541   1
   3   3   8 4288.73 144.185   1
   3   3   913784.50 601.245   1
   3   3  10 9731.09 518.328   1
   3   3  11 1722.11  103.21   1
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   3   3  13 1348.18 163.742   1
   3   3  14 717.164  58.085   1
   3   3  15 479.761 49.3665   1
   3   3  16 235.563 55.2754   1
   3   3  17 58.3578 38.1172   1
   3   3  18 546.244 133.488   1
   3   3  19 636.333 110.769   1
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   3   3  21 43.9802 55.3458   1
   3   3  22-75.5824 97.7928   1
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   3   4   213617.70 319.358   1
   3   4   316734.00 383.108   1
   3   4   4 53.8196 18.0522   1
   3   4   5 1186.26 70.9458   1
   3   4   6-4.30684 25.5656   1
   3   4   7 8974.03 227.577   1
   3   4   8 2758.92 193.321   1
   3   4   9 842.572 54.7449   1
   3   4  10 9133.58 592.518   1
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   3   4  12 442.262 72.7783   1
   3   4  13 247.244 33.6713   1
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   3   5   323284.30 572.028   1
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   3   5   5 8023.11 265.756   1
   3   5   6  668.70 91.4564   1
   3   5   7 23.0942 41.4681   1
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   3   5  12 882.511 76.0538   1
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   3  10   5-96.9311 80.6043   1
   3  10   6 -94.843 86.2898   1
   3  10   7 11.9378 50.9544   1
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   4   0   1-13.4127  49.662   1
   4   0   2219393.0 4579.43   1
   4   0   3 34.8018 27.5629   1
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  10   6   6 5116.87 241.331   1
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  13   1  16  315.69 61.5643   1
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  13   2   6 799.552 43.0942   1
  13   2   7 839.221 52.8216   1
  13   2   8 1151.53 90.1312   1
  13   2   9-3.64844 35.8924   1
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  13   2  16 98.8698 84.0333   1
  13   2  17  80.741 43.6808   1
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  13   3   417819.80 412.267   1
  13   3   5 18.7663 14.6686   1
  13   3   6 67.3573 22.6092   1
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  13   3   8 7.84297 23.0287   1
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  13   3  15 329.176 68.0824   1
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  13   9   5 518.816 99.5915   1
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  14   1   4 145.817  17.358   1
  14   1   5 164.362  22.189   1
  14   1   6 2889.52 97.2286   1
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  14   1   8 10.2252 39.5941   1
  14   1   9 41.7411 68.4314   1
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  14   1  13 89.2708 40.0293   1
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  14   1  16-112.581 124.447   1
  14   1  17 184.289  54.459   1
  14   1  18-92.0659 74.9848   1
  14   1  19 1.21369 140.915   1
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  14   2   4 18.4478 13.1884   1
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  14   2   6 298.637 26.5202   1
  14   2   7 132.268 18.1863   1
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  14   2  10 207.193  31.347   1
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  14   2  12 128.103  42.417   1
  14   2  13 36.8358 49.6552   1
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  14   2  15-40.8349 62.2193   1
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  14   2  19 39.9205 69.8903   1
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  14   3   6 11.8879 14.0201   1
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  14   4   7 413.043 39.6463   1
  14   4   8 28.5425 30.0803   1
  14   4   9 44.8885 21.1056   1
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  16   0   4 93.9957 94.2089   1
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  23   4   7 247.455 95.2576   1
  23   4   8 252.138 103.794   1
  23   4   9-23.7673 59.3245   1
  23   5   0  71.513 49.5635   1
  23   5   1 231.828  58.004   1
  23   5   2 104.013 33.7165   1
  23   5   3 44.7182 70.2593   1
  23   5   4-54.9215 62.2797   1
  23   5   5-2.33774 75.0054   1
  23   5   6 104.396 50.8298   1
  23   5   7 282.899 68.4985   1
  23   5   8  73.359  77.196   1
  23   6   0 10.2176  31.021   1
  23   6   1 241.546 51.2026   1
  23   6   2 44.0342  36.482   1
  23   6   3 127.007 44.6333   1
  23   6   4 58.8692 36.6654   1
  23   6   5 22.9956 55.2613   1
  23   6   6 118.676 55.4888   1
  23   6   7 406.144 138.365   1
  23   7   0 180.182 50.6266   1
  23   7   1 169.044 48.0198   1
  23   7   2 91.5658  40.509   1
  23   7   3 583.916 96.0453   1
  23   7   4 437.504 85.9488   1
  23   7   5 5.37517 47.0535   1
  23   7   6  32.704 67.3035   1
  23   8   2-93.6841 79.5012   1
  24   0   0 7200.15 263.291   1
  24   0   1 69.2625  40.994   1
  24   0   2 3691.31 337.471   1
  24   0   3  136.75 49.6308   1
  24   0   4 116.236 49.0633   1
  24   0   5 139.999 54.5914   1
  24   0   6 4902.22 232.266   1
  24   0   7 46.5569 36.6635   1
  24   0   8 558.383  77.486   1
  24   0   9-24.9169 61.9895   1
  24   0  10 153.236  87.342   1
  24   0  11   49.70 66.5003   1
  24   1   0 56.5317 32.1824   1
  24   1   1 2081.91 108.888   1
  24   1   2 62.1813 31.5721   1
  24   1   3 53.6379 27.0916   1
  24   1   4  37.769 24.6557   1
  24   1   5 1990.40 104.074   1
  24   1   6 2000.14 154.946   1
  24   1   7 469.689 63.4181   1
  24   1   8 1365.50 105.326   1
  24   1   9 115.413 43.6703   1
  24   1  10 155.529   44.48   1
  24   1  11 981.516 124.965   1
  24   1  12 624.891 149.474   1
  24   2   0 310.483 41.7796   1
  24   2   1 35.8105 27.8949   1
  24   2   2 70.1601 33.9823   1
  24   2   3 76.7314  27.603   1
  24   2   4 739.721 72.1897   1
  24   2   5 89.1255 36.6335   1
  24   2   6 122.608 37.1991   1
  24   2   7 34.6549 33.2129   1
  24   2   8 757.731 84.3386   1
  24   2   9 388.674 85.8496   1
  24   2  10 471.793 72.2763   1
  24   2  11 383.636 155.352   1
  24   2  12 137.432 81.7111   1
  24   3   0 828.661 87.2445   1
  24   3   1 62.3913 35.7527   1
  24   3   2-12.6774 53.9733   1
  24   3   3 295.214 59.8141   1
  24   3   4 267.783 58.5659   1
  24   3   5-12.5752 54.3579   1
  24   3   6 40.8599 47.0296   1
  24   3   7 356.399 64.6683   1
  24   3   8 244.217 57.9526   1
  24   3   9 239.801 54.5651   1
  24   3  10 45.4394  45.143   1
  24   3  11 298.751 79.3061   1
  24   3  12 207.503 104.191   1
  24   4   0 382.948 103.392   1
  24   4   1 222.978 53.7547   1
  24   4   2 160.473   82.41   1
  24   4   3 -92.495 186.893   1
  24   4   4-104.404 85.3102   1
  24   4   5-52.5352 145.463   1
  24   4   6-56.0279 75.9181   1
  24   4   7 108.661 58.3215   1
  24   4   8 153.334 64.3624   1
  24   5   0 18.2372 28.8375   1
  24   5   1 470.557 78.4851   1
  24   5   2  325.43   70.07   1
  24   5   3  278.56  65.999   1
  24   5   4-12.7242 56.0495   1
  24   5   5-1.95258 60.2244   1
  24   5   6 330.981 76.3235   1
  24   5   7 129.088 72.3238   1
  24   6   0 879.467  85.371   1
  24   6   1 1022.96 141.633   1
  24   6   2 91.9792 76.6422   1
  24   6   3 605.935 100.316   1
  24   6   4  472.27 92.7309   1
  24   6   5 188.874 104.429   1
  24   6   6 290.072 100.987   1
  24   7   0 736.761 110.071   1
  24   7   1 525.418 93.8396   1
  24   7   2-33.9842 61.6316   1
  24   7   3-62.4089 69.1818   1
  24   7   4-24.7857 59.9085   1
  25   0   0 270.614 63.8151   1
  25   0   1 14.1867 31.3988   1
  25   0   2 2844.67 250.885   1
  25   0   3 63.5112 66.3145   1
  25   0   4 1570.71  123.28   1
  25   0   5 95.8333  60.685   1
  25   0   6 221.817  58.907   1
  25   0   7 28.0439 34.7501   1
  25   0   8 88.1931 79.0413   1
  25   0   9-79.0901 81.7727   1
  25   0  10 1048.87 180.253   1
  25   1   0 261.005 38.6372   1
  25   1   1 44.9121  33.091   1
  25   1   2 184.012 44.8735   1
  25   1   3 1022.35 70.8424   1
  25   1   4 608.741 59.3039   1
  25   1   5 1651.60 95.9964   1
  25   1   6 192.877 87.5411   1
  25   1   7 219.451   50.68   1
  25   1   8 150.408 48.2962   1
  25   1   9 112.405 66.7675   1
  25   1  10 297.521 78.3126   1
  25   2   0 74.4401 30.9738   1
  25   2   1-8.63537 59.3774   1
  25   2   2 627.726 59.3244   1
  25   2   3 409.016 97.4506   1
  25   2   4 14.7104 34.2474   1
  25   2   5 588.978 68.9886   1
  25   2   6 281.846 54.6356   1
  25   2   7 225.944 49.9334   1
  25   2   8 2348.59 152.461   1
  25   2   9  425.27 73.3824   1
  25   2  10 357.924  81.723   1
  25   2  11 64.0616 140.884   1
  25   3   0 421.329 77.9818   1
  25   3   1  34.894 41.0928   1
  25   3   2 287.669 59.5289   1
  25   3   3 57.4663 119.596   1
  25   3   4  101.09  48.554   1
  25   3   5 550.747 189.673   1
  25   3   6 87.7741 51.4776   1
  25   3   7 1173.82 106.387   1
  25   3   8 72.7458 45.4602   1
  25   3   9 116.749  101.67   1
  25   3  10 162.973 63.8783   1
  25   3  11 232.941 107.234   1
  25   4   0 244.368 57.5345   1
  25   4   1 1342.06  122.53   1
  25   4   2 109.632 65.2764   1
  25   4   3 311.871 61.2625   1
  25   4   4 135.751 132.827   1
  25   4   5-100.521 72.6545   1
  25   4   6 15.8966 77.5159   1
  25   4   7 77.5635 96.3677   1
  25   4   8 89.5663 77.6452   1
  25   5   0 109.833 49.8855   1
  25   5   1 791.341 100.529   1
  25   5   2 37.6585 42.6635   1
  25   5   3 286.004 121.274   1
  25   5   4 93.9871  57.044   1
  25   5   5 1145.42  134.29   1
  25   5   6-18.9013 62.6572   1
  25   6   0  521.89  91.644   1
  25   6   1 1682.93 164.167   1
  25   6   2 221.256  100.04   1
  25   6   3 602.181 103.815   1
  25   6   4 57.2784 81.6895   1
  25   6   5 884.782 181.408   1
  25   7   1 19.8868 65.6207   1
  25   7   2-15.7159 49.0911   1
  25   7   3-57.8897 65.2488   1
  26   0   0 222.225 60.1505   1
  26   0   1-41.4482 105.791   1
  26   0   2 1941.78 134.469   1
  26   0   3-15.9014 40.8556   1
  26   0   4 1748.23 135.229   1
  26   0   5 58.6596 112.052   1
  26   0   6 136.012 44.1838   1
  26   0   7 16.7982 53.8063   1
  26   0   8-63.4317 67.1052   1
  26   0   9 16.3469 59.5395   1
  26   1   0 1022.13 73.5051   1
  26   1   1-60.4697 55.6673   1
  26   1   2 722.501 57.5526   1
  26   1   3 1134.40 75.6678   1
  26   1   4 2611.38 128.827   1
  26   1   5 556.033 89.7912   1
  26   1   6 22.7465  33.947   1
  26   1   7 26.5634 39.3379   1
  26   1   8 835.612 90.7555   1
  26   1   9 316.852 78.8753   1
  26   2   0 115.193 59.4983   1
  26   2   1 85.6922 46.5249   1
  26   2   2 61.3747 39.0298   1
  26   2   3  198.34 54.8007   1
  26   2   4 19.6228 36.8127   1
  26   2   5 308.091 69.0578   1
  26   2   6-45.9937 107.469   1
  26   2   7 594.795 77.8644   1
  26   2   8 929.222 99.7888   1
  26   2   9 426.525 112.147   1
  26   2  10 154.883 92.3292   1
  26   3   0 222.239  67.706   1
  26   3   1 93.5501 80.1718   1
  26   3   2 420.722 75.4214   1
  26   3   3 63.5489 73.1229   1
  26   3   4  743.67 100.145   1
  26   3   5 432.796 91.3349   1
  26   3   6 244.153 71.3386   1
  26   3   7 473.673  93.491   1
  26   3   8 106.273  84.485   1
  26   3   9 502.286 97.2209   1
  26   4   0 24.8964 125.553   1
  26   4   1 295.898 115.056   1
  26   4   2  586.11 85.8149   1
  26   4   3 468.043 83.0778   1
  26   4   4 34.6543 43.6963   1
  26   4   5-67.3375 100.089   1
  26   4   6 68.4966 55.4933   1
  26   4   7 -3.9268 69.4689   1
  26   5   0-0.11901 58.3304   1
  26   5   1 420.325 81.6196   1
  26   5   2 368.271 74.6316   1
  26   5   3 262.581  115.44   1
  26   5   4 773.448 114.678   1
  26   5   5 142.406 92.5697   1
  26   6   0  227.77 148.271   1
  26   6   1  662.43  111.41   1
  26   6   2 480.115 131.108   1
  26   6   3 122.104 89.0187   1
  26   6   4  309.83 112.023   1
  26   7   2-9.11367 54.9628   1
  27   0   0 237.683 71.5532   1
  27   0   1-71.3855 158.046   1
  27   0   2 973.367 96.9391   1
  27   0   3  14.118 37.9734   1
  27   0   4 173.854 51.1566   1
  27   0   5-56.1398 57.5824   1
  27   0   6 72.0438 71.8493   1
  27   0   7 -80.518 67.9631   1
  27   0   8 278.257 108.289   1
  27   1   0-2.47525  47.738   1
  27   1   1-81.7391 59.8208   1
  27   1   2 104.701 41.6926   1
  27   1   3 38.5152 25.2904   1
  27   1   4 150.214 43.9679   1
  27   1   5 29.1475  56.934   1
  27   1   6 383.171 62.2467   1
  27   1   7 14.1378 38.5308   1
  27   1   8 43.7048 59.1199   1
  27   2   0 44.8014 35.2472   1
  27   2   1 41.3745 53.3673   1
  27   2   2-18.7643 57.1396   1
  27   2   3 0.43916 35.9656   1
  27   2   4-31.3023 63.6755   1
  27   2   5 270.232 126.263   1
  27   2   6-32.3292 71.2383   1
  27   2   7 64.4971 56.6478   1
  27   2   8 54.1709 44.5056   1
  27   2   9  115.65 90.0136   1
  27   3   0 617.649 94.9501   1
  27   3   1 1939.11  155.79   1
  27   3   2 460.346 104.734   1
  27   3   3 242.461 155.827   1
  27   3   4 41.8317 50.3827   1
  27   3   5 596.429 98.7819   1
  27   3   6 160.505 69.0347   1
  27   3   7 247.477 106.678   1
  27   3   8 53.8915 67.3987   1
  27   4   0 185.113 188.108   1
  27   4   1 242.753 67.5581   1
  27   4   2 308.184 78.1926   1
  27   4   3 288.655 146.759   1
  27   4   4 174.063 64.7087   1
  27   4   5 341.883  89.887   1
  27   4   6 77.3617 80.0062   1
  27   5   0 49.2408 122.583   1
  27   5   1 23.1628 60.9505   1
  27   5   2-1.51722 82.3516   1
  27   5   3 238.956 70.6893   1
  27   5   4 43.9524 67.0929   1
  27   6   0 265.301 103.235   1
  27   6   1 51.9335 71.4342   1
  27   6   2 39.1047 72.9892   1
  28   0   0 1559.73 173.405   1
  28   0   1-21.5485 41.0401   1
  28   0   2 687.432  87.562   1
  28   0   3-29.4712 176.298   1
  28   0   4 68.1909 36.0101   1
  28   0   5-34.9143 59.3469   1
  28   0   6 118.711 71.5691   1
  28   0   7-12.2389 69.7392   1
  28   1   0-26.1272 52.9332   1
  28   1   1  120.02  50.102   1
  28   1   2-52.7553 62.8136   1
  28   1   3 567.761 82.2317   1
  28   1   4 65.4645 34.5112   1
  28   1   5-27.2851 63.5626   1
  28   1   6 266.582 56.6596   1
  28   1   7 297.297 107.159   1
  28   2   0 1339.81 97.8464   1
  28   2   1-28.0904 59.1711   1
  28   2   2 91.6617 68.0859   1
  28   2   3  203.14 59.5777   1
  28   2   4-83.8616 71.7455   1
  28   2   5 85.1035 48.9825   1
  28   2   6-6.80152 77.2139   1
  28   2   7 192.128 123.633   1
  28   2   8-3.99237  57.256   1
  28   3   0 225.759 66.3924   1
  28   3   1 465.751 88.1998   1
  28   3   2 401.853  79.355   1
  28   3   3 92.7805 52.7139   1
  28   3   4 308.151  74.768   1
  28   3   5 281.115 79.6416   1
  28   3   6 335.912  119.37   1
  28   3   7  48.088 74.0271   1
  28   4   0 239.513 67.4126   1
  28   4   1 21.7624  38.077   1
  28   4   2 578.007  95.983   1
  28   4   3 340.703 85.3011   1
  28   4   4 197.777 77.4795   1
  28   5   0 129.565 56.7474   1
  28   5   1  367.60 123.036   1
  28   5   2 19.7608 68.9943   1
  28   6   0 92.6662 70.8073   1
  28   6   1 688.859 165.426   1
  29   0   0 604.638 113.015   1
  29   0   1 11.3245 49.0988   1
  29   0   2 53.8972 52.4757   1
  29   0   3-76.9017 66.2353   1
  29   0   4 96.3003 77.1147   1
  29   0   5-33.5182  66.708   1
  29   1   0-18.3982 113.571   1
  29   1   1-40.0284 60.1427   1
  29   1   2-36.7334 54.8003   1
  29   1   3-22.4035 66.2403   1
  29   1   4-33.4951 62.7976   1
  29   1   5 19.4435 43.2754   1
  29   1   6 184.926 61.5325   1
  29   2   0 655.915 91.7903   1
  29   2   1 74.4035 44.0922   1
  29   2   2 23.5107 39.3195   1
  29   2   3  32.806  57.923   1
  29   2   4 -67.944 70.9093   1
  29   2   5 5.32887 50.8621   1
  29   2   6 158.796 88.9896   1
  29   2   7 32.2248 59.3559   1
  29   3   0 269.195 178.366   1
  29   3   1  507.33 87.0405   1
  29   3   2 29.3857 47.1985   1
  29   3   3 216.179 66.4879   1
  29   3   4 12.1676 59.5204   1
  29   3   5 18.0118  57.045   1
  29   4   0 40.3759 47.9893   1
  29   4   1 423.877 99.9372   1
  29   4   2 78.8419 58.5732   1
  29   5   0 876.754 167.365   1
  29   5   1 179.166   99.74   1
  30   0   0 19.2056 45.6912   1
  30   0   1-27.4939 54.1975   1
  30   0   2 1132.58 162.996   1
  30   0   3 42.0199 52.1857   1
  30   0   4 955.444 174.675   1
  30   1   0 205.076 88.0529   1
  30   1   1 112.854  45.501   1
  30   1   2-32.8583 99.8164   1
  30   1   3 85.0884 100.119   1
  30   1   4-79.3546 70.6295   1
  30   1   5 31.1249 50.8722   1
  30   2   0 21.5393 52.7273   1
  30   2   1 64.4871 75.6959   1
  30   2   2 172.862 88.1583   1
  30   2   3 296.306 88.9461   1
  30   2   4 158.173 84.1664   1
  30   2   5 99.0735 58.9326   1
  30   2   6 167.058 94.9647   1
  30   3   0 313.194 139.677   1
  30   3   1  65.113  46.014   1
  30   3   2 34.7318 69.5009   1
  30   3   3-170.372 91.4054   1
  30   4   0 1094.99 183.167   1
  30   4   1 35.0536 77.1415   1
  31   0   0 379.148 98.6467   1
  31   0   1 70.8477 67.8049   1
  31   0   2 60.5981 64.0186   1
  31   1   0 811.883 101.877   1
  31   1   1-28.6464 58.2479   1
  31   1   2 692.719  140.17   1
  31   1   3 -89.799 76.7611   1
  31   1   4-48.8355 67.8149   1
  31   2   0-18.2907 58.5006   1
  31   2   1 443.631 122.295   1
  31   2   2  42.258 61.1273   1
  31   2   3 53.7659 61.3185   1
  31   2   4-22.1497  64.785   1
  31   3   0 187.714  93.305   1
  31   3   1-21.2928 56.9878   1
  32   0   0 1366.69 194.269   1
  32   0   1-40.4273 49.8038   1
  32   1   0 189.873 80.3321   1
  32   1   1-69.9174 72.8512   1
  32   1   2 18.8372 53.9919   1
  32   1   3 75.1603 65.2982   1
  32   2   0-182.005 89.8942   1
  32   2   1-136.705 94.9818   1
  32   2   2 64.7814 56.0983   1
  33   0   0 66.9093 52.4186   1
  33   1   0 183.478 94.2849   1
  33   1   1-50.3854 70.3859   1
  33   1   2-40.1486 69.6216   1
   0   0   0    0.00    0.00   1
TITL SIR92 run in space group P 21/c
CELL  0.71070  24.3079   7.5677  18.4555   90.000  110.024   90.000
ZERR     8.00   0.0016   0.0004   0.0014    0.000    0.008    0.000
LATT   1
SYMM  - X, 1/2 + Y, 1/2 - Z
SFAC  C    H    N    O
UNIT  160 152 8 16
MERG   2
OMIT     3   4   4
OMIT     7   3   2
OMIT    -3   2   6
OMIT    -3   3   8
OMIT     2   1  10
OMIT     9   3   4
OMIT     1   4   6
OMIT   -12   0  24
OMIT     6   1  13
OMIT   -10   2   7
OMIT    17   1   4
OMIT   -26   0  12
OMIT    -5   3   7
OMIT   -14   4  11
OMIT     4   7   1
OMIT     8   5   2
OMIT    11   5   4
FMAP   2
PLAN   10
ACTA
BOND   $H
CONF
L.S.  10
WGHT    0.067600    0.417000
FVAR       2.89604
O1    4    0.923622    0.717799    0.516903    11.00000    0.04423    0.02116 =
         0.05934    0.00599    0.03081    0.00183
AFIX  83
H1    2    0.919521    0.817262    0.498173    11.00000   -1.50000
AFIX   0
O21   4    0.569362   -0.165666    0.459194    11.00000    0.05323    0.02502 =
         0.07128   -0.00907    0.03477   -0.01018
AFIX  83
H21   2    0.561257   -0.268120    0.445118    11.00000   -1.50000
AFIX   0
N1    3    0.928996    0.358398    0.501501    11.00000    0.03638    0.01994 =
         0.03612    0.00174    0.01306   -0.00023
AFIX  43
H1A   2    0.932115    0.451742    0.476611    11.00000   -1.20000
AFIX   0
N21   3    0.539753    0.196573    0.451367    11.00000    0.03277    0.02175 =
         0.03751    0.00072    0.01251   -0.00285
AFIX  43
H21A  2    0.518399    0.103175    0.444269    11.00000   -1.20000
AFIX   0
C21   1    0.613453    0.124768    0.578840    11.00000    0.03235    0.02365 =
         0.03264   -0.00083    0.01289   -0.00220
C216  1    0.678233    0.129274    0.428223    11.00000    0.03062    0.03457 =
         0.02615    0.00068    0.00943    0.00022
O22   4    0.541727    0.487946    0.431343    11.00000    0.05496    0.02168 =
         0.08445    0.00391    0.01366   -0.00313
C27   1    0.602511    0.179869    0.495576    11.00000    0.03073    0.02136 =
         0.03341   -0.00158    0.01383   -0.00180
AFIX  13
H27   2    0.619248    0.298394    0.497777    11.00000   -1.20000
AFIX   0
C7    1    0.922863    0.378747    0.577488    11.00000    0.03044    0.02160 =
         0.03566    0.00360    0.01343    0.00058
AFIX  13
H7    2    0.906792    0.266513    0.587737    11.00000   -1.20000
AFIX   0
C217  1    0.703219    0.300349    0.447039    11.00000    0.03907    0.04249 =
         0.03354   -0.00293    0.01541   -0.00968
AFIX  43
H217  2    0.689110    0.375948    0.476362    11.00000   -1.20000
AFIX   0
C22   1    0.576401    0.181551    0.617059    11.00000    0.03653    0.03556 =
         0.03643    0.00115    0.01598    0.00492
AFIX  43
H22   2    0.542816    0.244476    0.589821    11.00000   -1.20000
AFIX   0
C15   1    0.785673    0.609376    0.594887    11.00000    0.03125    0.03791 =
         0.03655   -0.00488    0.01348   -0.00056
C9    1    0.929925    0.200291    0.469449    11.00000    0.03167    0.02346 =
         0.04717   -0.00357    0.01438   -0.00129
C2    1    1.032723    0.332431    0.635905    11.00000    0.03457    0.03436 =
         0.03661    0.00129    0.01272    0.00145
AFIX  43
H2    2    1.031402    0.280676    0.589634    11.00000   -1.20000
AFIX   0
C16   1    0.831305    0.483536    0.605424    11.00000    0.03013    0.03112 =
         0.03371    0.00138    0.01170   -0.00213
O2    4    0.927489    0.063410    0.504573    11.00000    0.08344    0.02047 =
         0.07658    0.00085    0.04315   -0.00164
C211  1    0.632090    0.065058    0.452511    11.00000    0.03173    0.02756 =
         0.03040   -0.00142    0.01289   -0.00006
C12   1    0.877898    0.680688    0.541422    11.00000    0.03183    0.02464 =
         0.03424    0.00095    0.01409    0.00018
C1    1    0.981500    0.401354    0.642705    11.00000    0.03446    0.02130 =
         0.03608    0.00357    0.01211    0.00115
C212  1    0.612631   -0.106544    0.434213    11.00000    0.03868    0.02735 =
         0.04279   -0.00482    0.01675   -0.00147
C11   1    0.877094    0.518156    0.574982    11.00000    0.02757    0.02477 =
         0.03262    0.00161    0.01096    0.00118
C17   1    0.829531    0.328551    0.647982    11.00000    0.04400    0.04224 =
         0.05077    0.01254    0.02052   -0.00024
AFIX  43
H17   2    0.859352    0.245473    0.657316    11.00000   -1.20000
AFIX   0
C24   1    0.638608    0.052961    0.735139    11.00000    0.05565    0.04840 =
         0.03498    0.00628    0.01279   -0.00325
AFIX  43
H24   2    0.647548    0.029787    0.787406    11.00000   -1.20000
AFIX   0
C14   1    0.787164    0.768098    0.555551    11.00000    0.03431    0.03600 =
         0.04728   -0.00074    0.01490    0.00873
AFIX  43
H14   2    0.756765    0.849013    0.546665    11.00000   -1.20000
AFIX   0
C13   1    0.832303    0.804488    0.530479    11.00000    0.04166    0.02493 =
         0.04177    0.00520    0.01561    0.00657
AFIX  43
H13   2    0.833208    0.911321    0.506008    11.00000   -1.20000
AFIX   0
C214  1    0.679138   -0.154899    0.366024    11.00000    0.05837    0.04713 =
         0.05636   -0.01463    0.02994    0.00647
AFIX  43
H214  2    0.694012   -0.228000    0.336649    11.00000   -1.20000
AFIX   0
C26   1    0.663070    0.029632    0.620301    11.00000    0.03757    0.04078 =
         0.04396    0.00401    0.01620    0.00692
AFIX  43
H26   2    0.688323   -0.010745    0.595793    11.00000   -1.20000
AFIX   0
C6    1    0.984006    0.476197    0.712376    11.00000    0.04452    0.03525 =
         0.04415   -0.00513    0.01627    0.00426
AFIX  43
H6    2    0.950376    0.523928    0.717808    11.00000   -1.20000
AFIX   0
C25   1    0.675307   -0.005745    0.698081    11.00000    0.04460    0.04966 =
         0.04559    0.01217    0.00804    0.00852
AFIX  43
H25   2    0.708659   -0.069762    0.725237    11.00000   -1.20000
AFIX   0
C4    1    1.087138    0.412953    0.766142    11.00000    0.04457    0.03903 =
         0.04496   -0.00040   -0.00009   -0.00136
AFIX  43
H4    2    1.122154    0.417328    0.807594    11.00000   -1.20000
AFIX   0
C3    1    1.086036    0.339429    0.697137    11.00000    0.03602    0.03827 =
         0.04564    0.00523    0.00920    0.00240
C219  1    0.770183    0.245643    0.379280    11.00000    0.03575    0.07594 =
         0.04893    0.01015    0.02067   -0.00400
AFIX  43
H219  2    0.800419    0.284713    0.363207    11.00000   -1.20000
AFIX   0
C29   1    0.514024    0.348352    0.421620    11.00000    0.03862    0.02478 =
         0.03931    0.00046    0.01589    0.00074
C10   1    0.934139    0.196503    0.390725    11.00000    0.05351    0.04070 =
         0.05034   -0.01230    0.02132   -0.00385
AFIX  33
H10A  2    0.935544    0.315260    0.373155    11.00000   -1.50000
H10B  2    0.900546    0.137088    0.355978    11.00000   -1.50000
H10C  2    0.969039    0.134722    0.392368    11.00000   -1.50000
AFIX   0
C20   1    0.739435    0.571800    0.623215    11.00000    0.03733    0.05218 =
         0.05041   -0.01085    0.02178   -0.00370
AFIX  43
H20   2    0.708967    0.652319    0.614727    11.00000   -1.20000
AFIX   0
C215  1    0.701853    0.017790    0.384052    11.00000    0.03688    0.04634 =
         0.03635    0.00024    0.01651    0.00649
C220  1    0.747769    0.080678    0.360405    11.00000    0.04554    0.06941 =
         0.04725    0.00307    0.02691    0.01131
AFIX  43
H220  2    0.762961    0.007701    0.331334    11.00000   -1.20000
AFIX   0
C23   1    0.588159    0.146807    0.695300    11.00000    0.05156    0.04583 =
         0.03774    0.00035    0.02218    0.00027
C213  1    0.636290   -0.216193    0.390511    11.00000    0.05616    0.03227 =
         0.06246   -0.01512    0.02750   -0.00173
AFIX  43
H213  2    0.622395   -0.330859    0.378516    11.00000   -1.20000
AFIX   0
C210  1    0.449875    0.338555    0.375281    11.00000    0.04301    0.04033 =
         0.06063    0.00666    0.00861    0.00381
AFIX  33
H21B  2    0.436556    0.218968    0.374706    11.00000   -1.50000
H21C  2    0.443560    0.376577    0.323427    11.00000   -1.50000
H21D  2    0.428501    0.413856    0.398088    11.00000   -1.50000
AFIX   0
C218  1    0.747732    0.356011    0.422769    11.00000    0.04015    0.05797 =
         0.04013    0.00158    0.01358   -0.01477
AFIX  43
H218  2    0.763123    0.468902    0.435515    11.00000   -1.20000
AFIX   0
C18   1    0.784820    0.299433    0.675417    11.00000    0.05422    0.05388 =
         0.05813    0.01433    0.02892   -0.00714
AFIX  43
H18   2    0.784881    0.197023    0.703299    11.00000   -1.20000
AFIX   0
C19   1    0.738981    0.420102    0.662524    11.00000    0.04684    0.06131 =
         0.05403   -0.00717    0.03027   -0.01358
AFIX  43
H19   2    0.708419    0.396933    0.680656    11.00000   -1.20000
AFIX   0
C5    1    1.036477    0.480240    0.774080    11.00000    0.05840    0.04257 =
         0.04123   -0.01076    0.01018    0.00054
AFIX  43
H5    2    1.037615    0.528332    0.820944    11.00000   -1.20000
AFIX   0
C28   1    0.547469    0.209814    0.735761    11.00000    0.08967    0.09805 =
         0.05340    0.00815    0.04560    0.02424
AFIX  33
H28A  2    0.562439    0.174131    0.788865    11.00000   -1.50000
H28B  2    0.509371    0.159147    0.711405    11.00000   -1.50000
H28C  2    0.544664    0.336318    0.732800    11.00000   -1.50000
AFIX   0
C8    1    1.141427    0.267206    0.688257    11.00000    0.03525    0.08469 =
         0.06759   -0.00328    0.00840    0.01084
AFIX  33
H8A   2    1.132728    0.221155    0.637076    11.00000   -1.50000
H8B   2    1.156859    0.174488    0.725144    11.00000   -1.50000
H8C   2    1.169835    0.360154    0.696918    11.00000   -1.50000
AFIX   0
HKLF 4
REM  SIR92 run in space group P 21/c
REM R1 =  0.0558 for    6594 Fo > 4sig(Fo)  and  0.0931 for all   10300 data
REM    415 parameters refined using      0 restraints
END
WGHT      0.0676      0.4170
REM Highest difference peak  0.289,  deepest hole -0.204,  1-sigma level  0.042
Q1    1   0.5133  0.2638  0.7001  11.00000  0.05    0.29
Q2    1   0.4324  0.4510  0.3592  11.00000  0.05    0.28
Q3    1   0.6154  0.1125  0.4690  11.00000  0.05    0.26
Q4    1   0.5974  0.1405  0.6007  11.00000  0.05    0.25
Q5    1   0.8596  0.5279  0.5962  11.00000  0.05    0.25
Q6    1   0.8906  0.6164  0.5797  11.00000  0.05    0.24
Q7    1   0.6245 -0.0208  0.4471  11.00000  0.05    0.24
Q8    1   0.6827  0.2212  0.4222  11.00000  0.05    0.23
Q9    1   0.9315  0.0741  0.3721  11.00000  0.05    0.23
Q10   1   1.0080  0.3433  0.6469  11.00000  0.05    0.23
;
_shelx_hkl_checksum     96070
_shelx_res_file
;
TITL SIR92 run in space group P 21/c
CELL  0.71070  24.3079   7.5677  18.4555   90.000  110.024   90.000
ZERR     8.00   0.0016   0.0004   0.0014    0.000    0.008    0.000
LATT   1
SYMM  - X, 1/2 + Y, 1/2 - Z
SFAC  C    H    N    O
UNIT  160 152 8 16
MERG   2
OMIT     3   4   4
OMIT     7   3   2
OMIT    -3   2   6
OMIT    -3   3   8
OMIT     2   1  10
OMIT     9   3   4
OMIT     1   4   6
OMIT   -12   0  24
OMIT     6   1  13
OMIT   -10   2   7
OMIT    17   1   4
OMIT   -26   0  12
OMIT    -5   3   7
OMIT   -14   4  11
OMIT     4   7   1
OMIT     8   5   2
OMIT    11   5   4
FMAP   2
PLAN   10
ACTA
BOND   $H
CONF
L.S.  10
WGHT    0.067600    0.417000
FVAR       2.89604
O1    4    0.923622    0.717799    0.516903    11.00000    0.04423    0.02116 =
         0.05934    0.00599    0.03081    0.00183
AFIX  83
H1    2    0.919521    0.817262    0.498173    11.00000   -1.50000
AFIX   0
O21   4    0.569362   -0.165666    0.459194    11.00000    0.05323    0.02502 =
         0.07128   -0.00907    0.03477   -0.01018
AFIX  83
H21   2    0.561257   -0.268120    0.445118    11.00000   -1.50000
AFIX   0
N1    3    0.928996    0.358398    0.501501    11.00000    0.03638    0.01994 =
         0.03612    0.00174    0.01306   -0.00023
AFIX  43
H1A   2    0.932115    0.451742    0.476611    11.00000   -1.20000
AFIX   0
N21   3    0.539753    0.196573    0.451367    11.00000    0.03277    0.02175 =
         0.03751    0.00072    0.01251   -0.00285
AFIX  43
H21A  2    0.518399    0.103175    0.444269    11.00000   -1.20000
AFIX   0
C21   1    0.613453    0.124768    0.578840    11.00000    0.03235    0.02365 =
         0.03264   -0.00083    0.01289   -0.00220
C216  1    0.678233    0.129274    0.428223    11.00000    0.03062    0.03457 =
         0.02615    0.00068    0.00943    0.00022
O22   4    0.541727    0.487946    0.431343    11.00000    0.05496    0.02168 =
         0.08445    0.00391    0.01366   -0.00313
C27   1    0.602511    0.179869    0.495576    11.00000    0.03073    0.02136 =
         0.03341   -0.00158    0.01383   -0.00180
AFIX  13
H27   2    0.619248    0.298394    0.497777    11.00000   -1.20000
AFIX   0
C7    1    0.922863    0.378747    0.577488    11.00000    0.03044    0.02160 =
         0.03566    0.00360    0.01343    0.00058
AFIX  13
H7    2    0.906792    0.266513    0.587737    11.00000   -1.20000
AFIX   0
C217  1    0.703219    0.300349    0.447039    11.00000    0.03907    0.04249 =
         0.03354   -0.00293    0.01541   -0.00968
AFIX  43
H217  2    0.689110    0.375948    0.476362    11.00000   -1.20000
AFIX   0
C22   1    0.576401    0.181551    0.617059    11.00000    0.03653    0.03556 =
         0.03643    0.00115    0.01598    0.00492
AFIX  43
H22   2    0.542816    0.244476    0.589821    11.00000   -1.20000
AFIX   0
C15   1    0.785673    0.609376    0.594887    11.00000    0.03125    0.03791 =
         0.03655   -0.00488    0.01348   -0.00056
C9    1    0.929925    0.200291    0.469449    11.00000    0.03167    0.02346 =
         0.04717   -0.00357    0.01438   -0.00129
C2    1    1.032723    0.332431    0.635905    11.00000    0.03457    0.03436 =
         0.03661    0.00129    0.01272    0.00145
AFIX  43
H2    2    1.031402    0.280676    0.589634    11.00000   -1.20000
AFIX   0
C16   1    0.831305    0.483536    0.605424    11.00000    0.03013    0.03112 =
         0.03371    0.00138    0.01170   -0.00213
O2    4    0.927489    0.063410    0.504573    11.00000    0.08344    0.02047 =
         0.07658    0.00085    0.04315   -0.00164
C211  1    0.632090    0.065058    0.452511    11.00000    0.03173    0.02756 =
         0.03040   -0.00142    0.01289   -0.00006
C12   1    0.877898    0.680688    0.541422    11.00000    0.03183    0.02464 =
         0.03424    0.00095    0.01409    0.00018
C1    1    0.981500    0.401354    0.642705    11.00000    0.03446    0.02130 =
         0.03608    0.00357    0.01211    0.00115
C212  1    0.612631   -0.106544    0.434213    11.00000    0.03868    0.02735 =
         0.04279   -0.00482    0.01675   -0.00147
C11   1    0.877094    0.518156    0.574982    11.00000    0.02757    0.02477 =
         0.03262    0.00161    0.01096    0.00118
C17   1    0.829531    0.328551    0.647982    11.00000    0.04400    0.04224 =
         0.05077    0.01254    0.02052   -0.00024
AFIX  43
H17   2    0.859352    0.245473    0.657316    11.00000   -1.20000
AFIX   0
C24   1    0.638608    0.052961    0.735139    11.00000    0.05565    0.04840 =
         0.03498    0.00628    0.01279   -0.00325
AFIX  43
H24   2    0.647548    0.029787    0.787406    11.00000   -1.20000
AFIX   0
C14   1    0.787164    0.768098    0.555551    11.00000    0.03431    0.03600 =
         0.04728   -0.00074    0.01490    0.00873
AFIX  43
H14   2    0.756765    0.849013    0.546665    11.00000   -1.20000
AFIX   0
C13   1    0.832303    0.804488    0.530479    11.00000    0.04166    0.02493 =
         0.04177    0.00520    0.01561    0.00657
AFIX  43
H13   2    0.833208    0.911321    0.506008    11.00000   -1.20000
AFIX   0
C214  1    0.679138   -0.154899    0.366024    11.00000    0.05837    0.04713 =
         0.05636   -0.01463    0.02994    0.00647
AFIX  43
H214  2    0.694012   -0.228000    0.336649    11.00000   -1.20000
AFIX   0
C26   1    0.663070    0.029632    0.620301    11.00000    0.03757    0.04078 =
         0.04396    0.00401    0.01620    0.00692
AFIX  43
H26   2    0.688323   -0.010745    0.595793    11.00000   -1.20000
AFIX   0
C6    1    0.984006    0.476197    0.712376    11.00000    0.04452    0.03525 =
         0.04415   -0.00513    0.01627    0.00426
AFIX  43
H6    2    0.950376    0.523928    0.717808    11.00000   -1.20000
AFIX   0
C25   1    0.675307   -0.005745    0.698081    11.00000    0.04460    0.04966 =
         0.04559    0.01217    0.00804    0.00852
AFIX  43
H25   2    0.708659   -0.069762    0.725237    11.00000   -1.20000
AFIX   0
C4    1    1.087138    0.412953    0.766142    11.00000    0.04457    0.03903 =
         0.04496   -0.00040   -0.00009   -0.00136
AFIX  43
H4    2    1.122154    0.417328    0.807594    11.00000   -1.20000
AFIX   0
C3    1    1.086036    0.339429    0.697137    11.00000    0.03602    0.03827 =
         0.04564    0.00523    0.00920    0.00240
C219  1    0.770183    0.245643    0.379280    11.00000    0.03575    0.07594 =
         0.04893    0.01015    0.02067   -0.00400
AFIX  43
H219  2    0.800419    0.284713    0.363207    11.00000   -1.20000
AFIX   0
C29   1    0.514024    0.348352    0.421620    11.00000    0.03862    0.02478 =
         0.03931    0.00046    0.01589    0.00074
C10   1    0.934139    0.196503    0.390725    11.00000    0.05351    0.04070 =
         0.05034   -0.01230    0.02132   -0.00385
AFIX  33
H10A  2    0.935544    0.315260    0.373155    11.00000   -1.50000
H10B  2    0.900546    0.137088    0.355978    11.00000   -1.50000
H10C  2    0.969039    0.134722    0.392368    11.00000   -1.50000
AFIX   0
C20   1    0.739435    0.571800    0.623215    11.00000    0.03733    0.05218 =
         0.05041   -0.01085    0.02178   -0.00370
AFIX  43
H20   2    0.708967    0.652319    0.614727    11.00000   -1.20000
AFIX   0
C215  1    0.701853    0.017790    0.384052    11.00000    0.03688    0.04634 =
         0.03635    0.00024    0.01651    0.00649
C220  1    0.747769    0.080678    0.360405    11.00000    0.04554    0.06941 =
         0.04725    0.00307    0.02691    0.01131
AFIX  43
H220  2    0.762961    0.007701    0.331334    11.00000   -1.20000
AFIX   0
C23   1    0.588159    0.146807    0.695300    11.00000    0.05156    0.04583 =
         0.03774    0.00035    0.02218    0.00027
C213  1    0.636290   -0.216193    0.390511    11.00000    0.05616    0.03227 =
         0.06246   -0.01512    0.02750   -0.00173
AFIX  43
H213  2    0.622395   -0.330859    0.378516    11.00000   -1.20000
AFIX   0
C210  1    0.449875    0.338555    0.375281    11.00000    0.04301    0.04033 =
         0.06063    0.00666    0.00861    0.00381
AFIX  33
H21B  2    0.436556    0.218968    0.374706    11.00000   -1.50000
H21C  2    0.443560    0.376577    0.323427    11.00000   -1.50000
H21D  2    0.428501    0.413856    0.398088    11.00000   -1.50000
AFIX   0
C218  1    0.747732    0.356011    0.422769    11.00000    0.04015    0.05797 =
         0.04013    0.00158    0.01358   -0.01477
AFIX  43
H218  2    0.763123    0.468902    0.435515    11.00000   -1.20000
AFIX   0
C18   1    0.784820    0.299433    0.675417    11.00000    0.05422    0.05388 =
         0.05813    0.01433    0.02892   -0.00714
AFIX  43
H18   2    0.784881    0.197023    0.703299    11.00000   -1.20000
AFIX   0
C19   1    0.738981    0.420102    0.662524    11.00000    0.04684    0.06131 =
         0.05403   -0.00717    0.03027   -0.01358
AFIX  43
H19   2    0.708419    0.396933    0.680656    11.00000   -1.20000
AFIX   0
C5    1    1.036477    0.480240    0.774080    11.00000    0.05840    0.04257 =
         0.04123   -0.01076    0.01018    0.00054
AFIX  43
H5    2    1.037615    0.528332    0.820944    11.00000   -1.20000
AFIX   0
C28   1    0.547469    0.209814    0.735761    11.00000    0.08967    0.09805 =
         0.05340    0.00815    0.04560    0.02424
AFIX  33
H28A  2    0.562439    0.174131    0.788865    11.00000   -1.50000
H28B  2    0.509371    0.159147    0.711405    11.00000   -1.50000
H28C  2    0.544664    0.336318    0.732800    11.00000   -1.50000
AFIX   0
C8    1    1.141427    0.267206    0.688257    11.00000    0.03525    0.08469 =
         0.06759   -0.00328    0.00840    0.01084
AFIX  33
H8A   2    1.132728    0.221155    0.637076    11.00000   -1.50000
H8B   2    1.156859    0.174488    0.725144    11.00000   -1.50000
H8C   2    1.169835    0.360154    0.696918    11.00000   -1.50000
AFIX   0
HKLF 4
REM  SIR92 run in space group P 21/c
REM R1 =  0.0558 for    6594 Fo > 4sig(Fo)  and  0.0931 for all   10300 data
REM    415 parameters refined using      0 restraints
END
WGHT      0.0676      0.4170
REM Highest difference peak  0.289,  deepest hole -0.204,  1-sigma level  0.042
Q1    1   0.5133  0.2638  0.7001  11.00000  0.05    0.29
Q2    1   0.4324  0.4510  0.3592  11.00000  0.05    0.28
Q3    1   0.6154  0.1125  0.4690  11.00000  0.05    0.26
Q4    1   0.5974  0.1405  0.6007  11.00000  0.05    0.25
Q5    1   0.8596  0.5279  0.5962  11.00000  0.05    0.25
Q6    1   0.8906  0.6164  0.5797  11.00000  0.05    0.24
Q7    1   0.6245 -0.0208  0.4471  11.00000  0.05    0.24
Q8    1   0.6827  0.2212  0.4222  11.00000  0.05    0.23
Q9    1   0.9315  0.0741  0.3721  11.00000  0.05    0.23
Q10   1   1.0080  0.3433  0.6469  11.00000  0.05    0.23
;
_shelx_res_checksum     35741