3′,5′-Bis(tert-butyl­dimethyl­silyl)-5-iodo-2′-deoxy­cytidine

The title compound, C₂₁H₄₀IN₃O₄Si₂, crystallizes with two independent mol­ecules in the asymmetric unit. They are linked by N—H...N hydrogen bonds to form dimers. In each mol­ecule, there is an intra­molecular N—H...I hydrogen bond. In the crystal structure, the dimers are connected by an N—H...O hydrogen bond to form helical chains extending along the b direction.

Key indicators

• Single-crystal X-ray study
• T = 163 K
• Mean [sigma](C-C) = 0.005 Å
• Disorder in main residue
• R factor = 0.034
• wR factor = 0.072
• Data-to-parameter ratio = 30.9

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) .......          7
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.99 Ratio
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.93 Ratio
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.23 Ratio

Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.37 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Si1
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Si2
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C18'
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Si3
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Si4
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C33
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C39
PLAT301_ALERT_3_C Main Residue  Disorder .........................      10.00 Perc.
PLAT431_ALERT_2_C Short Inter HL..A Contact  I1     ..  O4      ..       3.29 Ang.
PLAT431_ALERT_2_C Short Inter HL..A Contact  I2     ..  N6      ..       3.51 Ang.
PLAT432_ALERT_2_C Short Inter X...Y Contact  I1     ..  C9      ..       3.39 Ang.
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2
              C21 H40 I N3 O4 Si2

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           31.20
           From the CIF: _reflns_number_total              17038
           Count of symmetry unique reflns         9609
           Completeness (_total/calc)            177.31%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      7429
           Fraction of Friedel pairs measured     0.773
           Are heavy atom types Z>Si present        yes
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C1     = .          R
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C3     = .          S
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C4     = .          R
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C22    = .          R
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C24    = .          S
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C25    = .          R

   0 ALERT level A = In general: serious problem
   4 ALERT level B = Potentially serious problem
  13 ALERT level C = Check and explain
   7 ALERT level G = General alerts; check

   6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  13 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

---

Computing details

Data collection: SMART (Siemens, 1995); cell refinement: SMART; data reduction: SAINT (Siemens, 1995); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Sheldrick, 1996); software used to prepare material for publication: SHELXL97.

3',5'-Bis(tert-butyldimethylsilyl)-5-iodo-2'-deoxycytidine

Crystal data

C21H40IN3O4Si2	F(000) = 1200
Mr = 581.64	Dx = 1.358 Mg m^−3
Monoclinic, P21	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2yb	Cell parameters from 314 reflections
a = 13.9645 (11) Å	θ = 3–23°
b = 12.1448 (13) Å	µ = 1.24 mm^−1
c = 16.906 (3) Å	T = 163 K
β = 97.134 (9)°	Plate, colourless
V = 2845.0 (6) Å^3	0.56 × 0.44 × 0.10 mm
Z = 4

Data collection

Siemens SMART 1K CCD area-detector diffractometer	17038 independent reflections
Radiation source: normal-focus sealed tube	14411 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.036
ω scans	θmax = 31.2°, θmin = 2.0°
Absorption correction: numerical (SHELXTL; Sheldrick, 1996)	h = −20→20
Tmin = 0.519, Tmax = 0.882	k = −17→17
49199 measured reflections	l = −24→24

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.034	H-atom parameters constrained
wR(F^2) = 0.072	w = 1/[σ^2(Fo^2) + (0.03P)^2 + 1.3P] where P = (Fo^2 + 2Fc^2)/3
S = 1.03	(Δ/σ)max = 0.005
17038 reflections	Δρmax = 1.23 e Å^−3
552 parameters	Δρmin = −1.13 e Å^−3
3 restraints	Absolute structure: Flack (1983)
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: −0.019 (8)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
I1	0.581591 (11)	0.636459 (14)	0.527144 (11)	0.03062 (4)
Si1	0.80223 (10)	0.54697 (11)	0.31941 (8)	0.0358 (4)*	0.663 (3)
Si1'	0.7533 (2)	0.5902 (2)	0.32009 (16)	0.0375 (8)*	0.337 (3)
Si2	0.62100 (5)	0.13151 (9)	0.11108 (5)	0.03627 (17)
O1	0.57645 (12)	0.27516 (14)	0.34390 (10)	0.0254 (4)
O2	0.55493 (14)	0.21277 (16)	0.16211 (12)	0.0334 (4)
O3	0.70595 (19)	0.4602 (2)	0.30461 (15)	0.0508 (6)
O4	0.30005 (14)	0.31145 (17)	0.34826 (12)	0.0344 (4)
N1	0.44940 (15)	0.39099 (17)	0.36623 (13)	0.0217 (4)
N2	0.35269 (17)	0.57254 (19)	0.54154 (14)	0.0311 (5)
H2C	0.2934	0.5619	0.5525	0.047*
H2D	0.3903	0.6206	0.5692	0.047*
N3	0.32603 (16)	0.44428 (18)	0.44271 (14)	0.0265 (5)
C1	0.48583 (18)	0.3163 (2)	0.30803 (15)	0.0222 (5)
H1A	0.4397	0.2538	0.2961	0.027*
C2	0.5049 (2)	0.3713 (2)	0.23036 (15)	0.0265 (5)
H2A	0.4479	0.3657	0.1894	0.032*
H2B	0.5219	0.4499	0.2389	0.032*
C3	0.58952 (19)	0.3061 (2)	0.20617 (16)	0.0271 (5)
H3A	0.6300	0.3529	0.1748	0.033*
C4	0.64558 (17)	0.2738 (2)	0.28654 (15)	0.0270 (5)
H4A	0.6693	0.1966	0.2823	0.032*
C5	0.7308 (2)	0.3461 (3)	0.3149 (2)	0.0464 (8)
H5A	0.7522	0.3312	0.3719	0.056*
H5B	0.7850	0.3286	0.2844	0.056*
C6	0.51074 (18)	0.4661 (2)	0.40562 (16)	0.0230 (5)
H6A	0.5744	0.4730	0.3920	0.028*
C7	0.48275 (18)	0.5305 (2)	0.46343 (16)	0.0235 (5)
C8	0.38557 (18)	0.5157 (2)	0.48272 (15)	0.0244 (5)
C9	0.35411 (18)	0.3800 (2)	0.38395 (16)	0.0242 (5)
C10	0.6553 (3)	0.0043 (3)	0.1682 (2)	0.0579 (10)
H10A	0.6974	0.0232	0.2171	0.087*
H10B	0.6896	−0.0454	0.1357	0.087*
H10C	0.5971	−0.0322	0.1821	0.087*
C11	0.7331 (3)	0.2040 (4)	0.0916 (3)	0.0710 (14)
H11A	0.7728	0.2196	0.1424	0.107*
H11B	0.7162	0.2733	0.0636	0.107*
H11C	0.7695	0.1573	0.0586	0.107*
C12	0.5408 (3)	0.0984 (3)	0.0164 (2)	0.0496 (9)
C13	0.4510 (3)	0.0360 (4)	0.0370 (3)	0.0643 (11)
H13A	0.4089	0.0187	−0.0122	0.096*
H13B	0.4159	0.0821	0.0713	0.096*
H13C	0.4711	−0.0325	0.0649	0.096*
C14	0.5952 (4)	0.0257 (4)	−0.0375 (3)	0.0797 (15)
H14A	0.5528	0.0085	−0.0866	0.120*
H14B	0.6151	−0.0428	−0.0095	0.120*
H14C	0.6524	0.0649	−0.0508	0.120*
C15	0.5110 (4)	0.2073 (4)	−0.0276 (3)	0.0798 (15)
H15A	0.4688	0.1909	−0.0769	0.120*
H15B	0.5689	0.2457	−0.0404	0.120*
H15C	0.4766	0.2541	0.0067	0.120*
C16	0.8311 (7)	0.5715 (8)	0.4283 (4)	0.0529 (13)*	0.663 (3)
H16A	0.8567	0.5038	0.4545	0.079*	0.663 (3)
H16B	0.7724	0.5936	0.4505	0.079*	0.663 (3)
H16C	0.8794	0.6302	0.4375	0.079*	0.663 (3)
C17	0.9172 (5)	0.4940 (6)	0.2829 (5)	0.0630 (18)*	0.663 (3)
H17A	0.9402	0.4288	0.3138	0.095*	0.663 (3)
H17B	0.9668	0.5515	0.2897	0.095*	0.663 (3)
H17C	0.9039	0.4744	0.2263	0.095*	0.663 (3)
C18	0.7519 (4)	0.6739 (4)	0.2629 (3)	0.0399 (11)*	0.663 (3)
C19	0.6644 (4)	0.7109 (5)	0.3095 (4)	0.0506 (15)*	0.663 (3)
H19A	0.6337	0.7766	0.2841	0.076*	0.663 (3)
H19B	0.6889	0.7276	0.3650	0.076*	0.663 (3)
H19C	0.6170	0.6511	0.3079	0.076*	0.663 (3)
C20	0.8270 (4)	0.7639 (6)	0.2713 (4)	0.0569 (14)*	0.663 (3)
H20A	0.8013	0.8294	0.2422	0.085*	0.663 (3)
H20B	0.8849	0.7386	0.2493	0.085*	0.663 (3)
H20C	0.8437	0.7821	0.3278	0.085*	0.663 (3)
C21	0.7315 (5)	0.6439 (8)	0.1741 (4)	0.0770 (19)*	0.663 (3)
H21A	0.7054	0.7082	0.1438	0.115*	0.663 (3)
H21B	0.6846	0.5836	0.1672	0.115*	0.663 (3)
H21C	0.7917	0.6207	0.1547	0.115*	0.663 (3)
C16'	0.8242 (12)	0.5899 (16)	0.4210 (7)	0.0529 (13)*	0.337 (3)
H16D	0.8666	0.5254	0.4264	0.079*	0.337 (3)
H16E	0.7800	0.5871	0.4617	0.079*	0.337 (3)
H16F	0.8632	0.6571	0.4280	0.079*	0.337 (3)
C17'	0.9177 (14)	0.5214 (16)	0.2521 (12)	0.088 (5)*	0.337 (3)
H17D	0.9602	0.5347	0.2111	0.133*	0.337 (3)
H17E	0.8895	0.4476	0.2450	0.133*	0.337 (3)
H17F	0.9550	0.5270	0.3050	0.133*	0.337 (3)
C18'	0.8394 (8)	0.6046 (9)	0.2447 (7)	0.054 (3)*	0.337 (3)
C19'	0.6538 (7)	0.6986 (8)	0.2779 (7)	0.033 (2)*	0.337 (3)
H19D	0.6307	0.6810	0.2222	0.050*	0.337 (3)
H19E	0.6819	0.7727	0.2810	0.050*	0.337 (3)
H19F	0.5997	0.6958	0.3096	0.050*	0.337 (3)
C20'	0.8871 (11)	0.7214 (12)	0.2532 (9)	0.072 (4)*	0.337 (3)
H20D	0.9331	0.7292	0.2143	0.107*	0.337 (3)
H20E	0.9210	0.7300	0.3072	0.107*	0.337 (3)
H20F	0.8370	0.7780	0.2435	0.107*	0.337 (3)
C21'	0.7882 (12)	0.5768 (14)	0.1599 (10)	0.089 (5)*	0.337 (3)
H21D	0.8343	0.5841	0.1210	0.133*	0.337 (3)
H21E	0.7342	0.6277	0.1461	0.133*	0.337 (3)
H21F	0.7638	0.5011	0.1592	0.133*	0.337 (3)
I2	−0.073245 (13)	0.260171 (18)	0.502201 (13)	0.04425 (6)
Si3	−0.32282 (6)	0.35972 (7)	0.68603 (5)	0.03389 (18)
Si4	−0.13021 (6)	0.80133 (7)	0.90730 (5)	0.03402 (18)
O5	−0.05704 (13)	0.50458 (15)	0.76877 (11)	0.0267 (4)
O6	−0.06948 (14)	0.72114 (17)	0.85181 (12)	0.0349 (5)
O7	−0.22761 (15)	0.43805 (18)	0.68340 (15)	0.0437 (5)
O8	0.17524 (14)	0.6183 (2)	0.67496 (14)	0.0439 (6)
N4	0.04251 (15)	0.51008 (19)	0.66611 (13)	0.0248 (5)
N5	0.12937 (19)	0.3802 (3)	0.46646 (16)	0.0437 (7)
H5C	0.1838	0.4033	0.4511	0.066*
H5D	0.0954	0.3288	0.4390	0.066*
N6	0.15316 (16)	0.5006 (2)	0.57043 (14)	0.0302 (5)
C22	0.0178 (2)	0.5643 (2)	0.73971 (17)	0.0288 (6)
H22A	0.0758	0.5648	0.7808	0.035*
C23	−0.0185 (2)	0.6820 (3)	0.7249 (2)	0.0394 (7)
H23A	−0.0386	0.6949	0.6674	0.047*
H23B	0.0321	0.7360	0.7443	0.047*
C24	−0.1047 (2)	0.6907 (2)	0.77213 (17)	0.0317 (6)
H24A	−0.1544	0.7435	0.7471	0.038*
C25	−0.14173 (19)	0.5727 (2)	0.76881 (17)	0.0282 (6)
H25A	−0.1731	0.5568	0.8176	0.034*
C26	−0.2136 (2)	0.5519 (3)	0.6950 (2)	0.0381 (7)
H26A	−0.2760	0.5875	0.7015	0.046*
H26B	−0.1891	0.5844	0.6477	0.046*
C27	−0.01387 (18)	0.4317 (2)	0.62696 (16)	0.0252 (5)
H27A	−0.0715	0.4091	0.6467	0.030*
C28	0.01168 (18)	0.3855 (2)	0.55965 (17)	0.0281 (6)
C29	0.09852 (19)	0.4226 (3)	0.53100 (16)	0.0318 (6)
C30	0.12746 (18)	0.5463 (2)	0.63766 (17)	0.0280 (5)
C31	−0.1651 (3)	0.9308 (3)	0.8525 (3)	0.0674 (12)
H31A	−0.2100	0.9138	0.8048	0.101*
H31B	−0.1073	0.9663	0.8368	0.101*
H31C	−0.1964	0.9805	0.8871	0.101*
C32	−0.2414 (3)	0.7298 (4)	0.9294 (3)	0.0704 (13)
H32A	−0.2841	0.7176	0.8797	0.106*
H32B	−0.2746	0.7752	0.9654	0.106*
H32C	−0.2241	0.6588	0.9548	0.106*
C33	−0.0446 (3)	0.8289 (3)	0.9999 (2)	0.0456 (8)
C34	0.0456 (3)	0.8867 (4)	0.9787 (3)	0.0676 (12)
H34A	0.0900	0.9000	1.0274	0.101*
H34B	0.0276	0.9572	0.9528	0.101*
H34C	0.0774	0.8402	0.9424	0.101*
C35	−0.0948 (4)	0.9013 (4)	1.0570 (3)	0.0709 (13)
H35A	−0.0502	0.9155	1.1054	0.106*
H35B	−0.1522	0.8633	1.0711	0.106*
H35C	−0.1139	0.9714	1.0308	0.106*
C36	−0.0142 (4)	0.7194 (4)	1.0406 (3)	0.0723 (13)
H36A	0.0308	0.7337	1.0887	0.109*
H36B	0.0175	0.6734	1.0039	0.109*
H36C	−0.0713	0.6813	1.0551	0.109*
C37	−0.3644 (3)	0.3164 (3)	0.5826 (2)	0.0625 (11)
H37A	−0.3864	0.3811	0.5506	0.094*
H37B	−0.4178	0.2641	0.5826	0.094*
H37C	−0.3110	0.2812	0.5596	0.094*
C38	−0.4195 (3)	0.4349 (4)	0.7282 (3)	0.0735 (13)
H38A	−0.3967	0.4571	0.7831	0.110*
H38B	−0.4761	0.3871	0.7281	0.110*
H38C	−0.4373	0.5005	0.6959	0.110*
C39	−0.2803 (2)	0.2371 (3)	0.7478 (2)	0.0450 (8)
C40	−0.1942 (3)	0.1851 (4)	0.7143 (3)	0.0798 (15)
H40A	−0.1720	0.1208	0.7464	0.120*
H40B	−0.1417	0.2391	0.7160	0.120*
H40C	−0.2135	0.1623	0.6590	0.120*
C41	−0.3601 (3)	0.1513 (3)	0.7466 (2)	0.0548 (9)
H41A	−0.3363	0.0879	0.7792	0.082*
H41B	−0.3797	0.1273	0.6917	0.082*
H41C	−0.4156	0.1836	0.7683	0.082*
C42	−0.2494 (4)	0.2738 (5)	0.8348 (3)	0.0849 (16)
H42A	−0.2272	0.2096	0.8671	0.127*
H42B	−0.3044	0.3076	0.8562	0.127*
H42C	−0.1968	0.3274	0.8361	0.127*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
I1	0.02727 (8)	0.02985 (8)	0.03428 (9)	−0.00060 (7)	0.00204 (6)	−0.01155 (8)
Si2	0.0367 (4)	0.0343 (4)	0.0408 (4)	0.0001 (4)	0.0167 (3)	−0.0107 (4)
O1	0.0283 (8)	0.0258 (9)	0.0225 (8)	0.0062 (7)	0.0048 (7)	0.0020 (7)
O2	0.0330 (10)	0.0367 (11)	0.0319 (11)	−0.0015 (8)	0.0103 (8)	−0.0133 (9)
O3	0.0608 (15)	0.0436 (13)	0.0477 (14)	−0.0237 (12)	0.0055 (12)	−0.0037 (11)
O4	0.0269 (10)	0.0366 (11)	0.0402 (11)	−0.0072 (8)	0.0068 (8)	−0.0135 (9)
N1	0.0223 (10)	0.0212 (10)	0.0221 (11)	−0.0012 (8)	0.0049 (8)	−0.0052 (8)
N2	0.0300 (11)	0.0322 (12)	0.0335 (13)	−0.0034 (10)	0.0129 (10)	−0.0100 (10)
N3	0.0252 (10)	0.0263 (11)	0.0293 (12)	0.0019 (9)	0.0078 (9)	−0.0021 (9)
C1	0.0254 (12)	0.0204 (11)	0.0208 (12)	−0.0004 (9)	0.0020 (10)	−0.0049 (9)
C2	0.0348 (14)	0.0282 (13)	0.0164 (12)	0.0055 (11)	0.0030 (10)	0.0000 (10)
C3	0.0310 (13)	0.0252 (12)	0.0267 (13)	−0.0012 (10)	0.0097 (11)	−0.0050 (10)
C4	0.0234 (11)	0.0289 (13)	0.0294 (13)	0.0010 (10)	0.0063 (10)	−0.0043 (11)
C5	0.0345 (16)	0.051 (2)	0.054 (2)	−0.0108 (14)	0.0044 (14)	−0.0057 (16)
C6	0.0210 (11)	0.0214 (12)	0.0268 (14)	0.0001 (9)	0.0034 (10)	0.0021 (10)
C7	0.0258 (12)	0.0211 (12)	0.0234 (13)	0.0007 (9)	0.0018 (10)	−0.0024 (9)
C8	0.0264 (12)	0.0228 (12)	0.0247 (13)	0.0023 (10)	0.0055 (10)	−0.0009 (10)
C9	0.0237 (12)	0.0252 (12)	0.0237 (13)	0.0005 (10)	0.0037 (10)	0.0008 (10)
C10	0.058 (2)	0.056 (2)	0.061 (2)	0.0192 (19)	0.0084 (18)	0.0006 (19)
C11	0.054 (2)	0.065 (3)	0.105 (4)	−0.0150 (19)	0.052 (2)	−0.031 (2)
C12	0.073 (2)	0.0418 (18)	0.0355 (18)	0.0058 (17)	0.0122 (17)	−0.0139 (14)
C13	0.061 (2)	0.059 (3)	0.069 (3)	−0.0072 (19)	−0.010 (2)	−0.019 (2)
C14	0.126 (4)	0.066 (3)	0.052 (3)	0.012 (3)	0.031 (3)	−0.031 (2)
C15	0.126 (4)	0.066 (3)	0.045 (2)	0.022 (3)	0.003 (3)	0.009 (2)
I2	0.02771 (9)	0.05773 (13)	0.04801 (13)	−0.01029 (9)	0.00746 (8)	−0.02647 (10)
Si3	0.0262 (4)	0.0359 (4)	0.0386 (5)	−0.0042 (3)	0.0006 (3)	−0.0026 (3)
Si4	0.0317 (4)	0.0342 (4)	0.0359 (4)	0.0065 (3)	0.0031 (3)	−0.0073 (3)
O5	0.0257 (9)	0.0282 (9)	0.0271 (10)	0.0015 (7)	0.0069 (7)	0.0021 (7)
O6	0.0318 (10)	0.0375 (11)	0.0340 (11)	0.0052 (8)	−0.0011 (8)	−0.0123 (9)
O7	0.0297 (10)	0.0324 (11)	0.0695 (16)	−0.0054 (9)	0.0086 (10)	−0.0110 (11)
O8	0.0278 (9)	0.0513 (15)	0.0545 (13)	−0.0148 (10)	0.0126 (9)	−0.0188 (11)
N4	0.0219 (10)	0.0280 (11)	0.0250 (12)	−0.0015 (9)	0.0054 (8)	0.0001 (9)
N5	0.0334 (13)	0.0576 (17)	0.0428 (16)	−0.0097 (12)	0.0158 (12)	−0.0180 (13)
N6	0.0244 (11)	0.0329 (12)	0.0343 (13)	−0.0031 (9)	0.0081 (9)	−0.0007 (10)
C22	0.0258 (13)	0.0345 (14)	0.0268 (14)	−0.0039 (11)	0.0055 (11)	−0.0033 (11)
C23	0.0507 (19)	0.0268 (13)	0.0442 (18)	−0.0096 (13)	0.0193 (15)	−0.0053 (13)
C24	0.0327 (14)	0.0348 (15)	0.0269 (14)	0.0009 (12)	0.0010 (12)	−0.0031 (11)
C25	0.0249 (12)	0.0294 (14)	0.0311 (15)	0.0034 (11)	0.0062 (11)	0.0006 (11)
C26	0.0315 (14)	0.0325 (15)	0.0475 (19)	−0.0004 (12)	−0.0061 (13)	−0.0060 (13)
C27	0.0232 (12)	0.0286 (13)	0.0239 (14)	−0.0025 (10)	0.0030 (10)	−0.0012 (10)
C28	0.0200 (12)	0.0333 (14)	0.0307 (15)	−0.0033 (11)	0.0015 (10)	−0.0031 (11)
C29	0.0239 (12)	0.0457 (17)	0.0260 (14)	−0.0005 (12)	0.0042 (11)	0.0011 (12)
C30	0.0221 (12)	0.0312 (14)	0.0309 (14)	−0.0024 (10)	0.0042 (10)	0.0013 (11)
C31	0.080 (3)	0.054 (2)	0.066 (3)	0.031 (2)	0.001 (2)	0.006 (2)
C32	0.051 (2)	0.086 (3)	0.078 (3)	−0.013 (2)	0.022 (2)	−0.025 (2)
C33	0.054 (2)	0.0382 (17)	0.0421 (19)	0.0046 (15)	−0.0041 (16)	−0.0105 (15)
C34	0.054 (2)	0.060 (3)	0.084 (3)	−0.008 (2)	−0.012 (2)	−0.020 (2)
C35	0.088 (3)	0.072 (3)	0.052 (2)	0.012 (2)	0.007 (2)	−0.027 (2)
C36	0.094 (3)	0.058 (3)	0.058 (3)	0.017 (2)	−0.018 (2)	0.001 (2)
C37	0.081 (3)	0.0404 (19)	0.058 (2)	−0.0010 (19)	−0.024 (2)	−0.0061 (17)
C38	0.052 (2)	0.079 (3)	0.097 (4)	0.010 (2)	0.040 (2)	0.003 (3)
C39	0.0361 (15)	0.053 (2)	0.0450 (19)	−0.0049 (14)	0.0008 (13)	0.0133 (15)
C40	0.058 (3)	0.071 (3)	0.115 (4)	0.018 (2)	0.027 (3)	0.052 (3)
C41	0.0511 (19)	0.050 (2)	0.063 (2)	−0.0147 (17)	0.0032 (16)	0.0154 (18)
C42	0.101 (4)	0.088 (4)	0.057 (3)	−0.033 (3)	−0.023 (2)	0.024 (3)

Geometric parameters (Å, º)

I1—C7	2.086 (3)	C18'—C21'	1.56 (2)
Si1—O3	1.702 (3)	C18'—C20'	1.565 (18)
Si1—C16	1.860 (6)	C19'—H19D	0.9800
Si1—C18	1.902 (5)	C19'—H19E	0.9800
Si1—C17	1.903 (8)	C19'—H19F	0.9800
Si1'—O3	1.719 (3)	C20'—H20D	0.9800
Si1'—C16'	1.863 (9)	C20'—H20E	0.9800
Si1'—C18'	1.867 (12)	C20'—H20F	0.9800
Si1'—C19'	1.982 (10)	C21'—H21D	0.9800
Si2—O2	1.663 (2)	C21'—H21E	0.9800
Si2—C10	1.854 (4)	C21'—H21F	0.9800
Si2—C11	1.861 (4)	I2—C28	2.093 (3)
Si2—C12	1.879 (4)	Si3—O7	1.640 (2)
O1—C1	1.424 (3)	Si3—C38	1.846 (4)
O1—C4	1.451 (3)	Si3—C37	1.850 (4)
O2—C3	1.408 (3)	Si3—C39	1.873 (3)
O3—C5	1.433 (4)	Si4—O6	1.657 (2)
O4—C9	1.231 (3)	Si4—C32	1.857 (4)
N1—C6	1.366 (3)	Si4—C31	1.859 (4)
N1—C9	1.406 (3)	Si4—C33	1.878 (3)
N1—C1	1.474 (3)	O5—C22	1.409 (3)
N2—C8	1.338 (3)	O5—C25	1.443 (3)
N2—H2C	0.8800	O6—C24	1.424 (3)
N2—H2D	0.8800	O7—C26	1.406 (4)
N3—C8	1.327 (3)	O8—C30	1.226 (3)
N3—C9	1.359 (3)	N4—C27	1.354 (3)
C1—C2	1.526 (4)	N4—C30	1.405 (3)
C1—H1A	1.0000	N4—C22	1.486 (4)
C2—C3	1.520 (4)	N5—C29	1.326 (4)
C2—H2A	0.9900	N5—H5C	0.8800
C2—H2B	0.9900	N5—H5D	0.8800
C3—C4	1.533 (4)	N6—C29	1.340 (4)
C3—H3A	1.0000	N6—C30	1.353 (4)
C4—C5	1.509 (4)	C22—C23	1.527 (4)
C4—H4A	1.0000	C22—H22A	1.0000
C5—H5A	0.9900	C23—C24	1.528 (4)
C5—H5B	0.9900	C23—H23A	0.9900
C6—C7	1.347 (4)	C23—H23B	0.9900
C6—H6A	0.9500	C24—C25	1.522 (4)
C7—C8	1.446 (4)	C24—H24A	1.0000
C10—H10A	0.9800	C25—C26	1.523 (4)
C10—H10B	0.9800	C25—H25A	1.0000
C10—H10C	0.9800	C26—H26A	0.9900
C11—H11A	0.9800	C26—H26B	0.9900
C11—H11B	0.9800	C27—C28	1.356 (4)
C11—H11C	0.9800	C27—H27A	0.9500
C12—C14	1.536 (5)	C28—C29	1.433 (4)
C12—C13	1.542 (6)	C31—H31A	0.9800
C12—C15	1.548 (6)	C31—H31B	0.9800
C13—H13A	0.9800	C31—H31C	0.9800
C13—H13B	0.9800	C32—H32A	0.9800
C13—H13C	0.9800	C32—H32B	0.9800
C14—H14A	0.9800	C32—H32C	0.9800
C14—H14B	0.9800	C33—C34	1.524 (6)
C14—H14C	0.9800	C33—C36	1.533 (5)
C15—H15A	0.9800	C33—C35	1.538 (5)
C15—H15B	0.9800	C34—H34A	0.9800
C15—H15C	0.9800	C34—H34B	0.9800
C16—H16A	0.9800	C34—H34C	0.9800
C16—H16B	0.9800	C35—H35A	0.9800
C16—H16C	0.9800	C35—H35B	0.9800
C17—H17A	0.9800	C35—H35C	0.9800
C17—H17B	0.9800	C36—H36A	0.9800
C17—H17C	0.9800	C36—H36B	0.9800
C18—C20	1.509 (8)	C36—H36C	0.9800
C18—C21	1.537 (9)	C37—H37A	0.9800
C18—C19	1.598 (8)	C37—H37B	0.9800
C19—H19A	0.9800	C37—H37C	0.9800
C19—H19B	0.9800	C38—H38A	0.9800
C19—H19C	0.9800	C38—H38B	0.9800
C20—H20A	0.9800	C38—H38C	0.9800
C20—H20B	0.9800	C39—C41	1.523 (5)
C20—H20C	0.9800	C39—C40	1.528 (6)
C21—H21A	0.9800	C39—C42	1.546 (6)
C21—H21B	0.9800	C40—H40A	0.9800
C21—H21C	0.9800	C40—H40B	0.9800
C16'—H16D	0.9800	C40—H40C	0.9800
C16'—H16E	0.9800	C41—H41A	0.9800
C16'—H16F	0.9800	C41—H41B	0.9800
C17'—C18'	1.48 (2)	C41—H41C	0.9800
C17'—H17D	0.9800	C42—H42A	0.9800
C17'—H17E	0.9800	C42—H42B	0.9800
C17'—H17F	0.9800	C42—H42C	0.9800
O3—Si1—C16	108.4 (3)	C17'—C18'—Si1'	114.1 (11)
O3—Si1—C18	101.10 (19)	C21'—C18'—Si1'	110.3 (9)
C16—Si1—C18	112.9 (3)	C20'—C18'—Si1'	109.0 (9)
O3—Si1—C17	115.2 (3)	Si1'—C19'—H19D	109.5
C16—Si1—C17	106.7 (4)	Si1'—C19'—H19E	109.5
C18—Si1—C17	112.6 (3)	H19D—C19'—H19E	109.5
O3—Si1'—C16'	106.8 (6)	Si1'—C19'—H19F	109.5
O3—Si1'—C18'	104.5 (4)	H19D—C19'—H19F	109.5
C16'—Si1'—C18'	108.1 (7)	H19E—C19'—H19F	109.5
O3—Si1'—C19'	108.5 (3)	C18'—C20'—H20D	109.5
C16'—Si1'—C19'	126.8 (7)	C18'—C20'—H20E	109.5
C18'—Si1'—C19'	100.0 (5)	H20D—C20'—H20E	109.5
O2—Si2—C10	110.39 (15)	C18'—C20'—H20F	109.5
O2—Si2—C11	110.13 (15)	H20D—C20'—H20F	109.5
C10—Si2—C11	108.5 (2)	H20E—C20'—H20F	109.5
O2—Si2—C12	104.97 (14)	C18'—C21'—H21D	109.5
C10—Si2—C12	110.73 (18)	C18'—C21'—H21E	109.5
C11—Si2—C12	112.1 (2)	H21D—C21'—H21E	109.5
C1—O1—C4	110.45 (18)	C18'—C21'—H21F	109.5
C3—O2—Si2	125.17 (17)	H21D—C21'—H21F	109.5
C5—O3—Si1	113.9 (2)	H21E—C21'—H21F	109.5
C5—O3—Si1'	141.8 (2)	O7—Si3—C38	110.98 (18)
C6—N1—C9	120.8 (2)	O7—Si3—C37	107.43 (18)
C6—N1—C1	119.2 (2)	C38—Si3—C37	110.3 (2)
C9—N1—C1	119.9 (2)	O7—Si3—C39	105.95 (14)
C8—N2—H2C	120.0	C38—Si3—C39	112.0 (2)
C8—N2—H2D	120.0	C37—Si3—C39	109.98 (17)
H2C—N2—H2D	120.0	O6—Si4—C32	109.77 (16)
C8—N3—C9	121.9 (2)	O6—Si4—C31	109.64 (17)
O1—C1—N1	107.08 (19)	C32—Si4—C31	108.8 (2)
O1—C1—C2	106.2 (2)	O6—Si4—C33	105.02 (14)
N1—C1—C2	114.6 (2)	C32—Si4—C33	112.2 (2)
O1—C1—H1A	109.6	C31—Si4—C33	111.40 (19)
N1—C1—H1A	109.6	C22—O5—C25	110.4 (2)
C2—C1—H1A	109.6	C24—O6—Si4	123.18 (18)
C3—C2—C1	103.2 (2)	C26—O7—Si3	131.7 (2)
C3—C2—H2A	111.1	C27—N4—C30	121.1 (2)
C1—C2—H2A	111.1	C27—N4—C22	122.6 (2)
C3—C2—H2B	111.1	C30—N4—C22	116.2 (2)
C1—C2—H2B	111.1	C29—N5—H5C	120.0
H2A—C2—H2B	109.1	C29—N5—H5D	120.0
O2—C3—C2	109.5 (2)	H5C—N5—H5D	120.0
O2—C3—C4	111.5 (2)	C29—N6—C30	120.9 (2)
C2—C3—C4	102.9 (2)	O5—C22—N4	108.9 (2)
O2—C3—H3A	110.9	O5—C22—C23	107.1 (2)
C2—C3—H3A	110.9	N4—C22—C23	112.6 (2)
C4—C3—H3A	110.9	O5—C22—H22A	109.4
O1—C4—C5	110.2 (2)	N4—C22—H22A	109.4
O1—C4—C3	106.29 (19)	C23—C22—H22A	109.4
C5—C4—C3	115.4 (2)	C22—C23—C24	104.2 (2)
O1—C4—H4A	108.3	C22—C23—H23A	110.9
C5—C4—H4A	108.3	C24—C23—H23A	110.9
C3—C4—H4A	108.3	C22—C23—H23B	110.9
O3—C5—C4	110.7 (3)	C24—C23—H23B	110.9
O3—C5—H5A	109.5	H23A—C23—H23B	108.9
C4—C5—H5A	109.5	O6—C24—C25	110.8 (2)
O3—C5—H5B	109.5	O6—C24—C23	108.1 (2)
C4—C5—H5B	109.5	C25—C24—C23	101.6 (2)
H5A—C5—H5B	108.1	O6—C24—H24A	111.9
C7—C6—N1	121.4 (2)	C25—C24—H24A	111.9
C7—C6—H6A	119.3	C23—C24—H24A	111.9
N1—C6—H6A	119.3	O5—C25—C24	105.4 (2)
C6—C7—C8	117.2 (2)	O5—C25—C26	111.2 (2)
C6—C7—I1	119.99 (19)	C24—C25—C26	111.9 (2)
C8—C7—I1	122.66 (19)	O5—C25—H25A	109.4
N3—C8—N2	117.7 (2)	C24—C25—H25A	109.4
N3—C8—C7	120.8 (2)	C26—C25—H25A	109.4
N2—C8—C7	121.5 (2)	O7—C26—C25	110.1 (3)
O4—C9—N3	122.1 (2)	O7—C26—H26A	109.6
O4—C9—N1	119.9 (2)	C25—C26—H26A	109.6
N3—C9—N1	117.9 (2)	O7—C26—H26B	109.6
Si2—C10—H10A	109.5	C25—C26—H26B	109.6
Si2—C10—H10B	109.5	H26A—C26—H26B	108.2
H10A—C10—H10B	109.5	N4—C27—C28	120.3 (2)
Si2—C10—H10C	109.5	N4—C27—H27A	119.9
H10A—C10—H10C	109.5	C28—C27—H27A	119.9
H10B—C10—H10C	109.5	C27—C28—C29	118.3 (3)
Si2—C11—H11A	109.5	C27—C28—I2	119.86 (19)
Si2—C11—H11B	109.5	C29—C28—I2	121.8 (2)
H11A—C11—H11B	109.5	N5—C29—N6	117.4 (2)
Si2—C11—H11C	109.5	N5—C29—C28	122.0 (3)
H11A—C11—H11C	109.5	N6—C29—C28	120.5 (2)
H11B—C11—H11C	109.5	O8—C30—N6	122.7 (2)
C14—C12—C13	109.1 (3)	O8—C30—N4	118.4 (3)
C14—C12—C15	109.2 (3)	N6—C30—N4	118.8 (2)
C13—C12—C15	110.5 (4)	Si4—C31—H31A	109.5
C14—C12—Si2	110.0 (3)	Si4—C31—H31B	109.5
C13—C12—Si2	109.2 (3)	H31A—C31—H31B	109.5
C15—C12—Si2	108.8 (3)	Si4—C31—H31C	109.5
C12—C13—H13A	109.5	H31A—C31—H31C	109.5
C12—C13—H13B	109.5	H31B—C31—H31C	109.5
H13A—C13—H13B	109.5	Si4—C32—H32A	109.5
C12—C13—H13C	109.5	Si4—C32—H32B	109.5
H13A—C13—H13C	109.5	H32A—C32—H32B	109.5
H13B—C13—H13C	109.5	Si4—C32—H32C	109.5
C12—C14—H14A	109.5	H32A—C32—H32C	109.5
C12—C14—H14B	109.5	H32B—C32—H32C	109.5
H14A—C14—H14B	109.5	C34—C33—C36	108.3 (4)
C12—C14—H14C	109.5	C34—C33—C35	109.8 (4)
H14A—C14—H14C	109.5	C36—C33—C35	109.7 (3)
H14B—C14—H14C	109.5	C34—C33—Si4	110.3 (3)
C12—C15—H15A	109.5	C36—C33—Si4	109.4 (3)
C12—C15—H15B	109.5	C35—C33—Si4	109.4 (3)
H15A—C15—H15B	109.5	C33—C34—H34A	109.5
C12—C15—H15C	109.5	C33—C34—H34B	109.5
H15A—C15—H15C	109.5	H34A—C34—H34B	109.5
H15B—C15—H15C	109.5	C33—C34—H34C	109.5
Si1—C16—H16A	109.5	H34A—C34—H34C	109.5
Si1—C16—H16B	109.5	H34B—C34—H34C	109.5
H16A—C16—H16B	109.5	C33—C35—H35A	109.5
Si1—C16—H16C	109.5	C33—C35—H35B	109.5
H16A—C16—H16C	109.5	H35A—C35—H35B	109.5
H16B—C16—H16C	109.5	C33—C35—H35C	109.5
Si1—C17—H17A	109.5	H35A—C35—H35C	109.5
Si1—C17—H17B	109.5	H35B—C35—H35C	109.5
H17A—C17—H17B	109.5	C33—C36—H36A	109.5
Si1—C17—H17C	109.5	C33—C36—H36B	109.5
H17A—C17—H17C	109.5	H36A—C36—H36B	109.5
H17B—C17—H17C	109.5	C33—C36—H36C	109.5
C20—C18—C21	107.8 (5)	H36A—C36—H36C	109.5
C20—C18—C19	108.4 (5)	H36B—C36—H36C	109.5
C21—C18—C19	119.2 (5)	Si3—C37—H37A	109.5
C20—C18—Si1	109.3 (4)	Si3—C37—H37B	109.5
C21—C18—Si1	108.1 (4)	H37A—C37—H37B	109.5
C19—C18—Si1	103.7 (3)	Si3—C37—H37C	109.5
C18—C19—H19A	109.5	H37A—C37—H37C	109.5
C18—C19—H19B	109.5	H37B—C37—H37C	109.5
H19A—C19—H19B	109.5	Si3—C38—H38A	109.5
C18—C19—H19C	109.5	Si3—C38—H38B	109.5
H19A—C19—H19C	109.5	H38A—C38—H38B	109.5
H19B—C19—H19C	109.5	Si3—C38—H38C	109.5
C18—C20—H20A	109.5	H38A—C38—H38C	109.5
C18—C20—H20B	109.5	H38B—C38—H38C	109.5
H20A—C20—H20B	109.5	C41—C39—C40	108.7 (3)
C18—C20—H20C	109.5	C41—C39—C42	109.1 (3)
H20A—C20—H20C	109.5	C40—C39—C42	109.3 (4)
H20B—C20—H20C	109.5	C41—C39—Si3	110.9 (2)
C18—C21—H21A	109.5	C40—C39—Si3	109.3 (2)
C18—C21—H21B	109.5	C42—C39—Si3	109.4 (3)
H21A—C21—H21B	109.5	C39—C40—H40A	109.5
C18—C21—H21C	109.5	C39—C40—H40B	109.5
H21A—C21—H21C	109.5	H40A—C40—H40B	109.5
H21B—C21—H21C	109.5	C39—C40—H40C	109.5
Si1'—C16'—H16D	109.5	H40A—C40—H40C	109.5
Si1'—C16'—H16E	109.5	H40B—C40—H40C	109.5
H16D—C16'—H16E	109.5	C39—C41—H41A	109.5
Si1'—C16'—H16F	109.5	C39—C41—H41B	109.5
H16D—C16'—H16F	109.5	H41A—C41—H41B	109.5
H16E—C16'—H16F	109.5	C39—C41—H41C	109.5
C18'—C17'—H17D	109.5	H41A—C41—H41C	109.5
C18'—C17'—H17E	109.5	H41B—C41—H41C	109.5
H17D—C17'—H17E	109.5	C39—C42—H42A	109.5
C18'—C17'—H17F	109.5	C39—C42—H42B	109.5
H17D—C17'—H17F	109.5	H42A—C42—H42B	109.5
H17E—C17'—H17F	109.5	C39—C42—H42C	109.5
C17'—C18'—C21'	100.3 (12)	H42A—C42—H42C	109.5
C17'—C18'—C20'	108.0 (11)	H42B—C42—H42C	109.5
C21'—C18'—C20'	115.0 (11)
C10—Si2—O2—C3	100.9 (3)	O3—Si1'—C18'—C21'	52.7 (10)
C11—Si2—O2—C3	−18.9 (3)	C16'—Si1'—C18'—C21'	166.2 (10)
C12—Si2—O2—C3	−139.7 (2)	C19'—Si1'—C18'—C21'	−59.5 (10)
C16—Si1—O3—C5	−82.6 (4)	O3—Si1'—C18'—C20'	179.9 (8)
C18—Si1—O3—C5	158.6 (3)	C16'—Si1'—C18'—C20'	−66.7 (11)
C17—Si1—O3—C5	36.9 (4)	C19'—Si1'—C18'—C20'	67.6 (9)
C16'—Si1'—O3—C5	−43.0 (7)	C32—Si4—O6—C24	66.4 (3)
C18'—Si1'—O3—C5	71.4 (6)	C31—Si4—O6—C24	−53.0 (3)
C19'—Si1'—O3—C5	177.5 (5)	C33—Si4—O6—C24	−172.8 (2)
C4—O1—C1—N1	−137.8 (2)	C38—Si3—O7—C26	−11.5 (4)
C4—O1—C1—C2	−14.9 (2)	C37—Si3—O7—C26	109.2 (3)
C6—N1—C1—O1	45.3 (3)	C39—Si3—O7—C26	−133.3 (3)
C9—N1—C1—O1	−131.0 (2)	C25—O5—C22—N4	−118.1 (2)
C6—N1—C1—C2	−72.2 (3)	C25—O5—C22—C23	3.9 (3)
C9—N1—C1—C2	111.4 (3)	C27—N4—C22—O5	13.0 (3)
O1—C1—C2—C3	29.8 (2)	C30—N4—C22—O5	−168.4 (2)
N1—C1—C2—C3	147.8 (2)	C27—N4—C22—C23	−105.6 (3)
Si2—O2—C3—C2	168.77 (18)	C30—N4—C22—C23	73.0 (3)
Si2—O2—C3—C4	−78.0 (3)	O5—C22—C23—C24	17.3 (3)
C1—C2—C3—O2	86.4 (2)	N4—C22—C23—C24	137.0 (2)
C1—C2—C3—C4	−32.4 (2)	Si4—O6—C24—C25	−103.6 (2)
C1—O1—C4—C5	119.6 (2)	Si4—O6—C24—C23	145.8 (2)
C1—O1—C4—C3	−6.1 (3)	C22—C23—C24—O6	86.4 (3)
O2—C3—C4—O1	−93.0 (2)	C22—C23—C24—C25	−30.2 (3)
C2—C3—C4—O1	24.3 (3)	C22—O5—C25—C24	−23.8 (3)
O2—C3—C4—C5	144.5 (2)	C22—O5—C25—C26	97.6 (3)
C2—C3—C4—C5	−98.1 (3)	O6—C24—C25—O5	−81.6 (3)
Si1—O3—C5—C4	−169.7 (2)	C23—C24—C25—O5	33.1 (3)
Si1'—O3—C5—C4	179.0 (3)	O6—C24—C25—C26	157.4 (2)
O1—C4—C5—O3	−75.2 (3)	C23—C24—C25—C26	−87.9 (3)
C3—C4—C5—O3	45.1 (4)	Si3—O7—C26—C25	115.3 (3)
C9—N1—C6—C7	1.2 (4)	O5—C25—C26—O7	47.8 (3)
C1—N1—C6—C7	−175.1 (2)	C24—C25—C26—O7	165.3 (2)
N1—C6—C7—C8	0.8 (4)	C30—N4—C27—C28	0.9 (4)
N1—C6—C7—I1	175.88 (18)	C22—N4—C27—C28	179.5 (3)
C9—N3—C8—N2	−177.6 (2)	N4—C27—C28—C29	−0.8 (4)
C9—N3—C8—C7	1.9 (4)	N4—C27—C28—I2	177.62 (19)
C6—C7—C8—N3	−2.4 (4)	C30—N6—C29—N5	−178.7 (3)
I1—C7—C8—N3	−177.32 (19)	C30—N6—C29—C28	−0.4 (4)
C6—C7—C8—N2	177.1 (2)	C27—C28—C29—N5	178.8 (3)
I1—C7—C8—N2	2.2 (4)	I2—C28—C29—N5	0.4 (4)
C8—N3—C9—O4	177.9 (3)	C27—C28—C29—N6	0.6 (4)
C8—N3—C9—N1	0.1 (4)	I2—C28—C29—N6	−177.8 (2)
C6—N1—C9—O4	−179.5 (2)	C29—N6—C30—O8	−179.5 (3)
C1—N1—C9—O4	−3.2 (4)	C29—N6—C30—N4	0.5 (4)
C6—N1—C9—N3	−1.7 (4)	C27—N4—C30—O8	179.2 (3)
C1—N1—C9—N3	174.6 (2)	C22—N4—C30—O8	0.6 (4)
O2—Si2—C12—C14	178.4 (3)	C27—N4—C30—N6	−0.8 (4)
C10—Si2—C12—C14	−62.5 (3)	C22—N4—C30—N6	−179.4 (2)
C11—Si2—C12—C14	58.9 (3)	O6—Si4—C33—C34	60.4 (3)
O2—Si2—C12—C13	−61.9 (3)	C32—Si4—C33—C34	179.5 (3)
C10—Si2—C12—C13	57.2 (3)	C31—Si4—C33—C34	−58.2 (3)
C11—Si2—C12—C13	178.5 (3)	O6—Si4—C33—C36	−58.6 (3)
O2—Si2—C12—C15	58.8 (3)	C32—Si4—C33—C36	60.6 (4)
C10—Si2—C12—C15	177.9 (3)	C31—Si4—C33—C36	−177.2 (3)
C11—Si2—C12—C15	−60.8 (3)	O6—Si4—C33—C35	−178.8 (3)
O3—Si1—C18—C20	178.1 (4)	C32—Si4—C33—C35	−59.6 (3)
C16—Si1—C18—C20	62.6 (5)	C31—Si4—C33—C35	62.6 (3)
C17—Si1—C18—C20	−58.4 (5)	O7—Si3—C39—C41	−173.3 (3)
O3—Si1—C18—C21	−64.8 (4)	C38—Si3—C39—C41	65.5 (3)
C16—Si1—C18—C21	179.7 (5)	C37—Si3—C39—C41	−57.5 (3)
C17—Si1—C18—C21	58.7 (5)	O7—Si3—C39—C40	−53.5 (3)
O3—Si1—C18—C19	62.7 (4)	C38—Si3—C39—C40	−174.6 (3)
C16—Si1—C18—C19	−52.9 (5)	C37—Si3—C39—C40	62.3 (4)
C17—Si1—C18—C19	−173.8 (4)	O7—Si3—C39—C42	66.3 (3)
O3—Si1'—C18'—C17'	−59.3 (11)	C38—Si3—C39—C42	−54.9 (3)
C16'—Si1'—C18'—C17'	54.1 (12)	C37—Si3—C39—C42	−177.9 (3)
C19'—Si1'—C18'—C17'	−171.5 (10)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N2—H2C···N6	0.88	2.15	3.017 (3)	168
N2—H2D···I1	0.88	2.85	3.328 (2)	115
N2—H2D···O1^i	0.88	2.39	3.211 (3)	155
N5—H5C···N3	0.88	2.07	2.930 (4)	166
N5—H5D···I2	0.88	2.83	3.305 (3)	115
C1—H1A···O4	1.00	2.34	2.763 (3)	104
C4—H4A···O8^ii	1.00	2.40	3.138 (3)	130
C6—H6A···O3	0.95	2.50	3.392 (4)	156
C24—H24A···O4^iii	1.00	2.57	3.515 (3)	158
C27—H27A···O5	0.95	2.35	2.693 (3)	100
C27—H27A···O7	0.95	2.37	3.245 (3)	154

Symmetry codes: (i) −x+1, y+1/2, −z+1; (ii) −x+1, y−1/2, −z+1; (iii) −x, y+1/2, −z+1.