# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1508340'
_audit_update_record             
;
2016-10-05 deposited with the CCDC.
2016-12-13 downloaded from the CCDC.
;

_exptl_special_details           
;
 The crystal was
placed in the cold stream of an Oxford
Cryosystems open-flow nitrogen cryostat (Cosier &
Glazer, 1986) with a nominal stability of 0.1K.

Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107.
;
_refine_special_details          ', SQUEEZE'
#---------------------------------------------------------------
_cell_length_a                   13.7763(12)
_cell_length_b                   16.0926(12)
_cell_length_c                   17.8036(10)
_cell_angle_alpha                82.048(5)
_cell_angle_beta                 72.999(6)
_cell_angle_gamma                68.508(8)
_cell_volume                     3509.9(2)
_cell_measurement_reflns_used    5642
_cell_measurement_theta_min      1.7510
_cell_measurement_theta_max      27.2570
_cell_oxdiff_length_a            13.8058(10)
_cell_oxdiff_length_b            16.0943(10)
_cell_oxdiff_length_c            17.8180(8)
_cell_oxdiff_angle_alpha         81.904(4)
_cell_oxdiff_angle_beta          72.758(5)
_cell_oxdiff_angle_gamma         68.535(6)
_cell_oxdiff_volume              3516.6(3)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Si 0.0817 0.0704 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            1

_chemical_formula_sum            'C128 H104 O28 Si8'
_chemical_formula_moiety         'C128 H104 O28 Si8'
_chemical_compound_source        ?
_chemical_formula_weight         2314.84


_cell_measurement_temperature    175

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.150
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_max          0.310
_exptl_absorpt_correction_T_min  0.84715
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_density_diffrn    1.095
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             1208
_exptl_absorpt_coefficient_mu    0.140
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3
_diffrn_detector_area_resol_mean 16.0143

_diffrn_measurement_device       Area
_diffrn_radiation_wavelength     0.71073
#montpellier_reflns_maxres is minimum d (highest resolution)
#where <I/sigI> <= 2.0
#(Z. Dauter, Acta Cryst. D55, 1703-1717, 1999)
_montpellier_reflns_maxres       0.88
_montpellier_reflns_completeness_maxres 99.97
_montpellier_reflns_redundancy_maxres 2.11

#montpellier_diffrn_reflns_class_completeness_shell is completeness in shell
#montpellier_diffrn_class_reflns_cumul_completeness is cumulative
#completeness to resolution of shell
#Note: completeness percentage takes into account the fact whether
#group is centrosymmetric or not
loop_
_montpellier_diffrn_reflns_class_number
_montpellier_diffrn_reflns_class_d_res_high
_montpellier_diffrn_reflns_class_d_res_low
_montpellier_diffrn_reflns_class_redundancy
_montpellier_diffrn_reflns_class_av_I/uI
_diffrn_reflns_class_av_R_eq
_montpellier_diffrn_reflns_class_completeness_shell
_montpellier_diffrn_reflns_class_cumul_completeness
0 100.0 1.75 3.4 39.63 0.028 99.8 99.78
1 1.75 1.39 2.8 16.82 0.050 100.0 99.89
2 1.39 1.21 2.4 12.15 0.060 100.0 99.93
3 1.21 1.10 2.0 7.69 0.077 100.0 99.95
4 1.10 1.02 1.8 4.89 0.098 100.0 99.96
5 1.02 0.96 1.6 3.75 0.116 100.0 99.96
6 0.96 0.92 1.5 2.52 0.176 100.0 99.97
7 0.92 0.88 1.4 2.12 0.208 100.0 99.97
8 0.88 0.84 1.3 1.88 0.234 94.9 99.39
9 0.84 0.76 1.2 1.49 0.268 31.7 81.87
#End reflection statistics
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_diffrn_orient_matrix_UB_11      0.0357852000
_diffrn_orient_matrix_UB_12      0.0196454000
_diffrn_orient_matrix_UB_13      0.0052753000
_diffrn_orient_matrix_UB_21      0.0399989000
_diffrn_orient_matrix_UB_22      -0.0224550000
_diffrn_orient_matrix_UB_23      -0.0330303000
_diffrn_orient_matrix_UB_31      -0.0199711000
_diffrn_orient_matrix_UB_32      0.0368156000
_diffrn_orient_matrix_UB_33      -0.0249158000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    1.00   42.00   1.0000  175.0000
omega____ theta____ kappa____ phi______ frames
    -       13.3138  -77.0000  -90.0000 41

#__ type_ start__ end____ width___ exp.time_
  2 omega  -12.00   21.00   1.0000  175.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.9388 -100.0000 -180.0000 33

#__ type_ start__ end____ width___ exp.time_
  3 omega  -42.00   60.00   1.0000  175.0000
omega____ theta____ kappa____ phi______ frames
    -       13.3138    0.0000 -180.0000 102

#__ type_ start__ end____ width___ exp.time_
  4 omega  -17.00   49.00   1.0000  175.0000
omega____ theta____ kappa____ phi______ frames
    -       13.3138 -100.0000   30.0000 66

#__ type_ start__ end____ width___ exp.time_
  5 omega  -22.00   23.00   1.0000  175.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.9388 -100.0000   60.0000 45

#__ type_ start__ end____ width___ exp.time_
  6 omega  -55.00   32.00   1.0000  175.0000
omega____ theta____ kappa____ phi______ frames
    -       13.3138  -57.0000  150.0000 87

;
_diffrn_measurement_method       'ω scans'

_diffrn_ambient_temperature      175
_diffrn_reflns_number            13712
_reflns_number_total             13712
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_av_unetI/netI     0.0587
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 13712 
# Theoretical number of reflections is about 20102 


_diffrn_reflns_theta_min         1.646
_diffrn_reflns_theta_max         27.861
_diffrn_measured_fraction_theta_max 0.821

_diffrn_reflns_theta_full        25.548
_diffrn_measured_fraction_theta_full 0.974


_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       23
_reflns_limit_h_min              -16
_reflns_limit_h_max              17
_reflns_limit_k_min              -20
_reflns_limit_k_max              20
_reflns_limit_l_min              0
_reflns_limit_l_max              23

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     iterative #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.63
_refine_diff_density_max         1.10


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_refine_ls_number_reflns         7005
_refine_ls_number_restraints     165
_refine_ls_number_parameters     697
_oxford_refine_ls_R_factor_ref   0.0989
_refine_ls_wR_factor_ref         0.1254
_refine_ls_goodness_of_fit_ref   1.1368
_refine_ls_shift/su_max          0.0005051
_refine_ls_shift/su_mean         0.0000176


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        10052
_refine_ls_R_factor_all          0.1262
_refine_ls_wR_factor_all         0.1518

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7005
_refine_ls_R_factor_gt           0.0989
_refine_ls_wR_factor_gt          0.1254

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 35.4 35.9 32.5 12.1 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Si1 Si 0.30951(9) 1.02620(8) 0.10805(7) 0.0377 1.0000 Uani . . . . . .
O2 O 0.4081(2) 0.9754(2) 0.14748(17) 0.0444 1.0000 Uani . . . . . .
Si3 Si 0.53428(10) 0.94486(9) 0.14219(7) 0.0405 1.0000 Uani . . . . . .
O4 O 0.6008(3) 0.8561(2) 0.09103(19) 0.0500 1.0000 Uani . . . . . .
Si5 Si 0.61753(10) 0.82420(8) 0.00413(7) 0.0428 1.0000 Uani . . . . . .
O6 O 0.6732(3) 0.8858(2) -0.05997(19) 0.0528 1.0000 Uani . . . . . .
O7 O 0.5025(3) 0.8392(2) -0.00889(19) 0.0512 1.0000 Uani . . . . . .
Si8 Si 0.39289(10) 0.90539(9) -0.02996(7) 0.0417 1.0000 Uani . . . . . .
O9 O 0.4208(3) 0.9759(2) -0.09877(18) 0.0498 1.0000 Uani . . . . . .
O10 O 0.3109(3) 0.9597(2) 0.04616(18) 0.0472 1.0000 Uani . . . . . .
C11 C 0.3326(4) 0.8411(4) -0.0667(3) 0.0542 1.0000 Uani . . . . . .
C12 C 0.3758(5) 0.7559(4) -0.0794(3) 0.0566 1.0000 Uani . . . . . .
C13 C 0.3409(5) 0.7042(4) -0.1218(3) 0.0644 1.0000 Uani D . . . . .
C14 C 0.3916(6) 0.6125(4) -0.1274(4) 0.0831 1.0000 Uani D . . . . .
C15 C 0.3628(6) 0.5657(5) -0.1734(5) 0.0955 1.0000 Uani D . . . . .
C16 C 0.2846(6) 0.6088(5) -0.2119(4) 0.0814 1.0000 Uani D . . . . .
C17 C 0.2296(7) 0.6985(5) -0.2019(5) 0.0953 1.0000 Uani D . . . . .
C18 C 0.2602(6) 0.7466(4) -0.1607(4) 0.0801 1.0000 Uani D . . . . .
C19 C 0.2542(9) 0.5591(6) -0.2624(5) 0.1012 1.0000 Uani D . . . . .
O20 O 0.3205(6) 0.4758(5) -0.2691(4) 0.1340 1.0000 Uani . . . . . .
C21 C 0.2944(12) 0.4343(10) -0.3294(6) 0.1733 1.0000 Uani . . . . . .
C22 C 0.2166(6) 0.3877(6) -0.2873(5) 0.0950 1.0000 Uani D . . . . .
C23 C 0.1094(7) 0.4273(5) -0.2889(5) 0.1089 1.0000 Uani D . . . . .
C24 C 0.0351(7) 0.3842(6) -0.2519(6) 0.1090 1.0000 Uani D . . . . .
C25 C 0.0697(6) 0.3046(5) -0.2117(5) 0.0941 1.0000 Uani D . . . . .
C26 C 0.1749(6) 0.2660(5) -0.2086(5) 0.1025 1.0000 Uani D . . . . .
C27 C 0.2472(6) 0.3074(5) -0.2475(5) 0.0973 1.0000 Uani D . . . . .
O28 O 0.1804(9) 0.5977(5) -0.2923(5) 0.1423 1.0000 Uani . . . . . .
C29 C 0.6962(4) 0.7027(4) -0.0050(3) 0.0594 1.0000 Uani . . . . . .
C30 C 0.7546(5) 0.6564(4) 0.0412(3) 0.0626 1.0000 Uani . . . . . .
C31 C 0.8163(4) 0.5598(3) 0.0413(3) 0.0582 1.0000 Uani D . . . . .
C32 C 0.8092(5) 0.5034(3) -0.0081(3) 0.0630 1.0000 Uani D . . . . .
C33 C 0.8667(5) 0.4125(3) -0.0064(3) 0.0629 1.0000 Uani D . . . . .
C34 C 0.9314(5) 0.3798(3) 0.0448(3) 0.0615 1.0000 Uani D U . . . .
C35 C 0.9387(5) 0.4366(3) 0.0930(3) 0.0634 1.0000 Uani D U . . . .
C36 C 0.8826(4) 0.5272(3) 0.0903(3) 0.0605 1.0000 Uani D U . . . .
C37 C 0.9915(6) 0.2825(4) 0.0544(4) 0.0751 1.0000 Uani . U . . . .
O38 O 0.9878(5) 0.2351(3) 0.0008(3) 0.1073 1.0000 Uani . U . . . .
C39 C 1.0412(11) 0.1387(4) 0.0092(5) 0.1464 1.0000 Uani . U . . . .
C40 C 1.0477(3) 0.0993(3) -0.0616(3) 0.0669 1.0000 Uani D U . . . .
C41 C 0.9545(4) 0.1042(5) -0.0807(5) 0.0945 1.0000 Uani D U . . . .
C42 C 0.9625(7) 0.0673(6) -0.1495(5) 0.1367 1.0000 Uani D U . . . .
C43 C 1.0643(7) 0.0267(6) -0.1994(5) 0.1342 1.0000 Uani D U . . . .
C44 C 1.1591(7) 0.0209(5) -0.1821(4) 0.1068 1.0000 Uani D U . . . .
C45 C 1.1481(4) 0.0597(4) -0.1135(4) 0.0795 1.0000 Uani D U . . . .
O46 O 1.0383(5) 0.2518(3) 0.1041(3) 0.0917 1.0000 Uani . U . . . .
C47 C 0.5490(4) 0.9244(4) 0.2426(3) 0.0532 1.0000 Uani . . . . . .
C48 C 0.4670(4) 0.9377(5) 0.3049(3) 0.0684 1.0000 Uani . . . . . .
C49 C 0.4669(4) 0.9276(5) 0.3878(3) 0.0711 1.0000 Uani . . . . . .
C50 C 0.5590(5) 0.8811(6) 0.4137(3) 0.0826 1.0000 Uani . . . . . .
C51 C 0.5540(5) 0.8669(6) 0.4917(3) 0.0821 1.0000 Uani . . . . . .
C52 C 0.4562(5) 0.8993(6) 0.5474(3) 0.0799 1.0000 Uani . . . . . .
C53 C 0.3645(5) 0.9462(6) 0.5246(4) 0.0924 1.0000 Uani . . . . . .
C54 C 0.3697(5) 0.9605(6) 0.4450(3) 0.0887 1.0000 Uani . . . . . .
C55 C 0.4454(6) 0.8843(6) 0.6344(3) 0.0867 1.0000 Uani . . . . . .
O56 O 0.5342(4) 0.8312(3) 0.6518(2) 0.0807 1.0000 Uani . . . . . .
C57 C 0.5231(6) 0.8128(6) 0.7360(3) 0.0838 1.0000 Uani . . . . . .
C58 C 0.6246(5) 0.7489(4) 0.7484(3) 0.0643 1.0000 Uani D . . . . .
C59 C 0.6974(6) 0.7752(5) 0.7689(4) 0.0790 1.0000 Uani D . . . . .
C60 C 0.7921(7) 0.7155(5) 0.7827(5) 0.1012 1.0000 Uani D . . . . .
C61 C 0.8115(7) 0.6265(5) 0.7779(5) 0.0955 1.0000 Uani D . . . . .
C62 C 0.7410(7) 0.5951(5) 0.7610(6) 0.1068 1.0000 Uani D . . . . .
C63 C 0.6487(7) 0.6580(5) 0.7442(5) 0.0952 1.0000 Uani D . . . . .
O64 O 0.3613(4) 0.9178(5) 0.6833(2) 0.1176 1.0000 Uani . . . . . .
C65 C 0.1813(4) 1.0626(4) 0.1835(3) 0.0548 1.0000 Uani . . . . . .
C66 C 0.1592(4) 1.0362(4) 0.2550(3) 0.0592 1.0000 Uani . . . . . .
C67 C 0.0558(5) 1.0744(4) 0.3155(3) 0.0683 1.0000 Uani D . . . . .
C68 C -0.0118(5) 1.1608(4) 0.3079(4) 0.0795 1.0000 Uani D . . . . .
C69 C -0.1074(6) 1.1974(5) 0.3655(4) 0.0991 1.0000 Uani D . . . . .
C70 C -0.1355(6) 1.1465(5) 0.4308(4) 0.0984 1.0000 Uani D U . . . .
C71 C -0.0692(5) 1.0584(5) 0.4375(4) 0.0910 1.0000 Uani D . . . . .
C72 C 0.0272(5) 1.0226(5) 0.3810(4) 0.0833 1.0000 Uani D . . . . .
C73 C -0.2304(8) 1.1863(7) 0.4955(6) 0.1245 1.0000 Uani . U . . . .
O74 O -0.2416(5) 1.1587(5) 0.5607(4) 0.1311 1.0000 Uani . U . . . .
O75 O -0.3083(7) 1.2537(6) 0.4690(5) 0.1892 1.0000 Uani . U . . . .
C76 C -0.4152(7) 1.2938(10) 0.5230(6) 0.1776 1.0000 Uani D U . . . .
C77 C -0.4952(7) 1.3538(6) 0.4800(5) 0.151(2) 1.0000 Uiso DG U . . . .
C78 C -0.4637(6) 1.4181(7) 0.4253(6) 0.154(2) 1.0000 Uiso G U . . . .
C79 C -0.5381(8) 1.4819(6) 0.3890(5) 0.156(2) 1.0000 Uiso G U . . . .
C80 C -0.6440(7) 1.4815(6) 0.4072(6) 0.157(2) 1.0000 Uiso G U . . . .
C81 C -0.6754(6) 1.4172(7) 0.4619(6) 0.155(2) 1.0000 Uiso G U . . . .
C82 C -0.6011(8) 1.3534(6) 0.4982(5) 0.153(2) 1.0000 Uiso G U . . . .
H121 H 0.4362 0.7234 -0.0591 0.1094 1.0000 Uiso R . . . . .
H141 H 0.4469 0.5822 -0.1014 0.0968 1.0000 Uiso R . . . . .
H151 H 0.3970 0.5029 -0.1788 0.1087 1.0000 Uiso R . . . . .
H171 H 0.1706 0.7279 -0.2245 0.1020 1.0000 Uiso R . . . . .
H181 H 0.2250 0.8095 -0.1582 0.0990 1.0000 Uiso R . . . . .
H211 H 0.2565 0.4817 -0.3595 0.2032 1.0000 Uiso R . . . . .
H212 H 0.3577 0.3962 -0.3633 0.2032 1.0000 Uiso R . . . . .
H231 H 0.0876 0.4838 -0.3154 0.1296 1.0000 Uiso R . . . . .
H241 H -0.0389 0.4097 -0.2519 0.1201 1.0000 Uiso R . . . . .
H251 H 0.0207 0.2744 -0.1854 0.1050 1.0000 Uiso R . . . . .
H261 H 0.1974 0.2096 -0.1821 0.1214 1.0000 Uiso R . . . . .
H271 H 0.3198 0.2797 -0.2443 0.1114 1.0000 Uiso R . . . . .
H301 H 0.7559 0.6890 0.0812 0.0647 1.0000 Uiso R . . . . .
H321 H 0.7652 0.5281 -0.0435 0.0703 1.0000 Uiso R . . . . .
H331 H 0.8610 0.3729 -0.0386 0.0725 1.0000 Uiso R . . . . .
H351 H 0.9847 0.4134 0.1273 0.0723 1.0000 Uiso R . . . . .
H361 H 0.8888 0.5658 0.1231 0.0642 1.0000 Uiso R . . . . .
H391 H 1.1112 0.1249 0.0163 0.1606 1.0000 Uiso R . . . . .
H392 H 0.9983 0.1162 0.0532 0.1606 1.0000 Uiso R . . . . .
H411 H 0.8860 0.1323 -0.0458 0.1033 1.0000 Uiso R . . . . .
H421 H 0.8974 0.0711 -0.1602 0.1515 1.0000 Uiso R . . . . .
H431 H 1.0675 0.0028 -0.2463 0.1542 1.0000 Uiso R . . . . .
H441 H 1.2279 -0.0087 -0.2160 0.1202 1.0000 Uiso R . . . . .
H451 H 1.2116 0.0585 -0.1017 0.0889 1.0000 Uiso R . . . . .
H481 H 0.3983 0.9555 0.2944 0.0738 1.0000 Uiso R . . . . .
H501 H 0.6265 0.8586 0.3759 0.0925 1.0000 Uiso R . . . . .
H511 H 0.6181 0.8354 0.5081 0.0953 1.0000 Uiso R . . . . .
H531 H 0.2977 0.9704 0.5625 0.1070 1.0000 Uiso R . . . . .
H541 H 0.3053 0.9921 0.4291 0.0940 1.0000 Uiso R . . . . .
H571 H 0.5065 0.8667 0.7609 0.0974 1.0000 Uiso R . . . . .
H572 H 0.4665 0.7891 0.7578 0.0974 1.0000 Uiso R . . . . .
H591 H 0.6819 0.8375 0.7715 0.0878 1.0000 Uiso R . . . . .
H601 H 0.8393 0.7362 0.7984 0.1102 1.0000 Uiso R . . . . .
H611 H 0.8779 0.5850 0.7857 0.1180 1.0000 Uiso R . . . . .
H621 H 0.7561 0.5330 0.7576 0.1171 1.0000 Uiso R . . . . .
H631 H 0.5971 0.6384 0.7333 0.1099 1.0000 Uiso R . . . . .
H661 H 0.2143 0.9880 0.2717 0.0628 1.0000 Uiso R . . . . .
H681 H 0.0076 1.1949 0.2617 0.0901 1.0000 Uiso R . . . . .
H691 H -0.1514 1.2580 0.3602 0.1085 1.0000 Uiso R . . . . .
H711 H -0.0897 1.0223 0.4818 0.1069 1.0000 Uiso R . . . . .
H721 H 0.0735 0.9630 0.3870 0.1000 1.0000 Uiso R . . . . .
H761 H -0.4086 1.3286 0.5590 0.2070 1.0000 Uiso R . . . . .
H762 H -0.4398 1.2475 0.5510 0.2070 1.0000 Uiso R . . . . .
H781 H -0.3928 1.4173 0.4131 0.1788 1.0000 Uiso . . . . . .
H791 H -0.5178 1.5224 0.3505 0.1795 1.0000 Uiso . . . . . .
H801 H -0.6956 1.5218 0.3817 0.1797 1.0000 Uiso . . . . . .
H811 H -0.7483 1.4165 0.4750 0.1789 1.0000 Uiso . . . . . .
H821 H -0.6233 1.3113 0.5375 0.1780 1.0000 Uiso . . . . . .
H471 H 0.6112 0.9017 0.2524 0.0751 1.0000 Uiso R . . . . .
H111 H 0.2613 0.8773 -0.0797 0.0750 1.0000 Uiso R . . . . .
H291 H 0.6862 0.6694 -0.0546 0.0800 1.0000 Uiso R . . . . .
H651 H 0.1232 1.1073 0.1670 0.0661 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          3.165(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Si1 . O6 2_675 1.608(4) yes
Si1 . O2 . 1.609(3) yes
Si1 . Si3 . 3.0953(17) yes
Si1 . Si8 . 3.0284(17) yes
Si1 . O10 . 1.631(3) yes
Si1 . C65 . 1.827(5) yes
O2 . Si3 . 1.602(3) yes
Si3 . O9 2_675 1.622(4) yes
Si3 . O4 . 1.619(4) yes
Si3 . Si5 . 3.0278(18) yes
Si3 . C47 . 1.830(5) yes
O4 . Si5 . 1.623(4) yes
Si5 . O6 . 1.614(4) yes
Si5 . O7 . 1.594(4) yes
Si5 . Si8 . 3.0935(18) yes
Si5 . C29 . 1.859(6) yes
O7 . Si8 . 1.612(3) yes
Si8 . O9 . 1.611(4) yes
Si8 . O10 . 1.608(3) yes
Si8 . C11 . 1.823(5) yes
C11 . C12 . 1.302(8) yes
C11 . H111 . 1.016 no
C12 . C13 . 1.473(8) yes
C12 . H121 . 0.950 no
C13 . C14 . 1.386(7) yes
C13 . C18 . 1.395(7) yes
C14 . C15 . 1.405(7) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.366(7) yes
C15 . H151 . 0.950 no
C16 . C17 . 1.372(7) yes
C16 . C19 . 1.512(8) yes
C17 . C18 . 1.376(7) yes
C17 . H171 . 0.950 no
C18 . H181 . 0.950 no
C19 . O20 . 1.316(11) yes
C19 . O28 . 1.211(11) yes
O20 . C21 . 1.525(12) yes
C21 . C22 . 1.495(12) yes
C21 . H211 . 0.950 no
C21 . H212 . 0.950 no
C22 . C23 . 1.384(8) yes
C22 . C27 . 1.369(8) yes
C23 . C24 . 1.400(8) yes
C23 . H231 . 0.950 no
C24 . C25 . 1.371(8) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.366(8) yes
C25 . H251 . 0.950 no
C26 . C27 . 1.368(8) yes
C26 . H261 . 0.950 no
C27 . H271 . 0.950 no
C29 . C30 . 1.288(8) yes
C29 . H291 . 1.159 no
C30 . C31 . 1.473(8) yes
C30 . H301 . 0.950 no
C31 . C32 . 1.393(6) yes
C31 . C36 . 1.363(6) yes
C32 . C33 . 1.387(6) yes
C32 . H321 . 0.950 no
C33 . C34 . 1.380(6) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.385(6) yes
C34 . C37 . 1.490(8) yes
C35 . C36 . 1.379(6) yes
C35 . H351 . 0.950 no
C36 . H361 . 0.950 no
C37 . O38 . 1.325(8) yes
C37 . O46 . 1.192(8) yes
O38 . C39 . 1.460(8) yes
C39 . C40 . 1.454(9) yes
C39 . H391 . 0.950 no
C39 . H392 . 0.950 no
C40 . C41 . 1.3935(10) yes
C40 . C45 . 1.3937(10) yes
C41 . C42 . 1.3937(10) yes
C41 . H411 . 0.950 no
C42 . C43 . 1.3941(10) yes
C42 . H421 . 0.950 no
C43 . C44 . 1.3940(10) yes
C43 . H431 . 0.950 no
C44 . C45 . 1.3939(10) yes
C44 . H441 . 0.950 no
C45 . H451 . 0.950 no
C47 . C48 . 1.307(8) yes
C47 . H471 . 0.859 no
C48 . C49 . 1.463(8) yes
C48 . H481 . 0.950 no
C49 . C50 . 1.391(8) yes
C49 . C54 . 1.393(8) yes
C50 . C51 . 1.362(8) yes
C50 . H501 . 0.950 no
C51 . C52 . 1.384(8) yes
C51 . H511 . 0.950 no
C52 . C53 . 1.358(9) yes
C52 . C55 . 1.507(8) yes
C53 . C54 . 1.389(9) yes
C53 . H531 . 0.950 no
C54 . H541 . 0.950 no
C55 . O56 . 1.305(8) yes
C55 . O64 . 1.214(8) yes
O56 . C57 . 1.461(6) yes
C57 . C58 . 1.459(9) yes
C57 . H571 . 0.950 no
C57 . H572 . 0.950 no
C58 . C59 . 1.375(7) yes
C58 . C63 . 1.384(7) yes
C59 . C60 . 1.375(8) yes
C59 . H591 . 0.950 no
C60 . C61 . 1.369(8) yes
C60 . H601 . 0.950 no
C61 . C62 . 1.364(8) yes
C61 . H611 . 0.950 no
C62 . C63 . 1.388(8) yes
C62 . H621 . 0.950 no
C63 . H631 . 0.950 no
C65 . C66 . 1.270(8) yes
C65 . H651 . 0.950 no
C66 . C67 . 1.487(8) yes
C66 . H661 . 0.950 no
C67 . C68 . 1.375(7) yes
C67 . C72 . 1.382(7) yes
C68 . C69 . 1.394(7) yes
C68 . H681 . 0.950 no
C69 . C70 . 1.370(7) yes
C69 . H691 . 0.950 no
C70 . C71 . 1.388(7) yes
C70 . C73 . 1.469(11) yes
C71 . C72 . 1.388(7) yes
C71 . H711 . 0.950 no
C72 . H721 . 0.950 no
C73 . O74 . 1.171(11) yes
C73 . O75 . 1.362(12) yes
O75 . C76 . 1.468(11) yes
C76 . C77 . 1.498(8) yes
C76 . H761 . 0.950 no
C76 . H762 . 0.950 no
C77 . C78 . 1.41699(11) yes
C77 . C82 . 1.40062(13) yes
C78 . C79 . 1.39911(13) yes
C78 . H781 . 0.933 no
C79 . C80 . 1.40061(13) yes
C79 . H791 . 0.933 no
C80 . C81 . 1.41700(11) yes
C80 . H801 . 0.950 no
C81 . C82 . 1.39910(13) yes
C81 . H811 . 0.966 no
C82 . H821 . 0.968 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O6 2_675 Si1 . O2 . 109.39(18) yes
O6 2_675 Si1 . Si3 . 96.96(13) yes
O2 . Si1 . Si3 . 15.37(12) yes
O6 2_675 Si1 . Si8 . 97.78(12) yes
O2 . Si1 . Si8 . 96.33(12) yes
Si3 . Si1 . Si8 . 89.31(4) yes
O6 2_675 Si1 . O10 . 108.26(18) yes
O2 . Si1 . O10 . 108.29(17) yes
Si3 . Si1 . O10 . 105.14(12) yes
Si8 . Si1 . O10 . 20.60(12) yes
O6 2_675 Si1 . C65 . 107.4(2) yes
O2 . Si1 . C65 . 110.7(2) yes
Si3 . Si1 . C65 . 124.45(17) yes
Si8 . Si1 . C65 . 133.41(18) yes
O10 . Si1 . C65 . 112.8(2) yes
Si1 . O2 . Si3 . 149.2(2) yes
O9 2_675 Si3 . O2 . 109.09(18) yes
O9 2_675 Si3 . Si1 . 96.70(13) yes
O2 . Si3 . Si1 . 15.44(11) yes
O9 2_675 Si3 . O4 . 108.32(18) yes
O2 . Si3 . O4 . 110.25(18) yes
Si1 . Si3 . O4 . 107.12(13) yes
O9 2_675 Si3 . Si5 . 98.19(12) yes
O2 . Si3 . Si5 . 97.67(13) yes
Si1 . Si3 . Si5 . 90.65(5) yes
O4 . Si3 . Si5 . 20.99(11) yes
O9 2_675 Si3 . C47 . 110.2(2) yes
O2 . Si3 . C47 . 107.6(2) yes
Si1 . Si3 . C47 . 121.74(17) yes
O4 . Si3 . C47 . 111.3(2) yes
Si5 . Si3 . C47 . 132.19(18) yes
Si3 . O4 . Si5 . 138.1(2) yes
O4 . Si5 . Si3 . 20.94(12) yes
O4 . Si5 . O6 . 108.20(19) yes
Si3 . Si5 . O6 . 97.83(13) yes
O4 . Si5 . O7 . 109.26(18) yes
Si3 . Si5 . O7 . 96.60(13) yes
O6 . Si5 . O7 . 108.41(19) yes
O4 . Si5 . Si8 . 105.82(12) yes
Si3 . Si5 . Si8 . 89.36(5) yes
O6 . Si5 . Si8 . 96.15(13) yes
O7 . Si5 . Si8 . 15.35(13) yes
O4 . Si5 . C29 . 110.7(2) yes
Si3 . Si5 . C29 . 131.41(17) yes
O6 . Si5 . C29 . 113.3(2) yes
O7 . Si5 . C29 . 106.9(2) yes
Si8 . Si5 . C29 . 121.3(2) yes
Si5 . O6 . Si1 2_675 159.7(2) yes
Si5 . O7 . Si8 . 149.5(3) yes
O7 . Si8 . Si1 . 97.81(12) yes
O7 . Si8 . Si5 . 15.17(13) yes
Si1 . Si8 . Si5 . 90.68(5) yes
O7 . Si8 . O9 . 109.58(19) yes
Si1 . Si8 . O9 . 98.31(13) yes
Si5 . Si8 . O9 . 97.59(13) yes
O7 . Si8 . O10 . 109.95(17) yes
Si1 . Si8 . O10 . 20.91(12) yes
Si5 . Si8 . O10 . 106.70(13) yes
O9 . Si8 . O10 . 108.62(19) yes
O7 . Si8 . C11 . 109.5(2) yes
Si1 . Si8 . C11 . 132.46(18) yes
Si5 . Si8 . C11 . 123.34(19) yes
O9 . Si8 . C11 . 107.5(2) yes
O10 . Si8 . C11 . 111.6(2) yes
Si3 2_675 O9 . Si8 . 157.9(2) yes
Si1 . O10 . Si8 . 138.5(2) yes
Si8 . C11 . C12 . 125.0(5) yes
Si8 . C11 . H111 . 115.1 no
C12 . C11 . H111 . 119.9 no
C11 . C12 . C13 . 127.0(6) yes
C11 . C12 . H121 . 116.6 no
C13 . C12 . H121 . 116.4 no
C12 . C13 . C14 . 120.7(6) yes
C12 . C13 . C18 . 121.0(5) yes
C14 . C13 . C18 . 118.3(6) yes
C13 . C14 . C15 . 119.6(7) yes
C13 . C14 . H141 . 119.7 no
C15 . C14 . H141 . 120.7 no
C14 . C15 . C16 . 121.1(6) yes
C14 . C15 . H151 . 121.3 no
C16 . C15 . H151 . 117.6 no
C15 . C16 . C17 . 119.1(6) yes
C15 . C16 . C19 . 121.5(7) yes
C17 . C16 . C19 . 119.4(7) yes
C16 . C17 . C18 . 120.6(7) yes
C16 . C17 . H171 . 119.6 no
C18 . C17 . H171 . 119.8 no
C13 . C18 . C17 . 121.0(6) yes
C13 . C18 . H181 . 119.7 no
C17 . C18 . H181 . 119.3 no
C16 . C19 . O20 . 110.3(9) yes
C16 . C19 . O28 . 120.3(8) yes
O20 . C19 . O28 . 129.3(8) yes
C19 . O20 . C21 . 106.9(10) yes
O20 . C21 . C22 . 109.0(7) yes
O20 . C21 . H211 . 107.6 no
C22 . C21 . H211 . 105.6 no
O20 . C21 . H212 . 112.1 no
C22 . C21 . H212 . 112.7 no
H211 . C21 . H212 . 109.5 no
C21 . C22 . C23 . 118.7(10) yes
C21 . C22 . C27 . 122.6(10) yes
C23 . C22 . C27 . 118.7(7) yes
C22 . C23 . C24 . 120.1(7) yes
C22 . C23 . H231 . 118.9 no
C24 . C23 . H231 . 121.0 no
C23 . C24 . C25 . 118.8(8) yes
C23 . C24 . H241 . 122.0 no
C25 . C24 . H241 . 119.1 no
C24 . C25 . C26 . 121.4(8) yes
C24 . C25 . H251 . 120.5 no
C26 . C25 . H251 . 118.0 no
C25 . C26 . C27 . 118.9(8) yes
C25 . C26 . H261 . 119.8 no
C27 . C26 . H261 . 121.2 no
C22 . C27 . C26 . 122.0(8) yes
C22 . C27 . H271 . 120.3 no
C26 . C27 . H271 . 117.7 no
Si5 . C29 . C30 . 124.0(5) yes
Si5 . C29 . H291 . 114.9 no
C30 . C29 . H291 . 121.0 no
C29 . C30 . C31 . 128.5(5) yes
C29 . C30 . H301 . 115.0 no
C31 . C30 . H301 . 116.4 no
C30 . C31 . C32 . 121.4(5) yes
C30 . C31 . C36 . 117.9(5) yes
C32 . C31 . C36 . 120.7(5) yes
C31 . C32 . C33 . 120.6(5) yes
C31 . C32 . H321 . 119.3 no
C33 . C32 . H321 . 120.1 no
C32 . C33 . C34 . 118.2(5) yes
C32 . C33 . H331 . 121.6 no
C34 . C33 . H331 . 120.2 no
C33 . C34 . C35 . 120.6(5) yes
C33 . C34 . C37 . 122.4(5) yes
C35 . C34 . C37 . 116.9(5) yes
C34 . C35 . C36 . 120.9(5) yes
C34 . C35 . H351 . 119.8 no
C36 . C35 . H351 . 119.3 no
C35 . C36 . C31 . 118.9(5) yes
C35 . C36 . H361 . 120.3 no
C31 . C36 . H361 . 120.8 no
C34 . C37 . O38 . 112.1(5) yes
C34 . C37 . O46 . 123.6(6) yes
O38 . C37 . O46 . 124.3(5) yes
C37 . O38 . C39 . 114.7(5) yes
O38 . C39 . C40 . 107.2(5) yes
O38 . C39 . H391 . 111.3 no
C40 . C39 . H391 . 110.7 no
O38 . C39 . H392 . 108.9 no
C40 . C39 . H392 . 109.1 no
H391 . C39 . H392 . 109.5 no
C39 . C40 . C41 . 121.0(7) yes
C39 . C40 . C45 . 119.8(7) yes
C41 . C40 . C45 . 119.1(5) yes
C40 . C41 . C42 . 120.1(6) yes
C40 . C41 . H411 . 119.1 no
C42 . C41 . H411 . 120.8 no
C41 . C42 . C43 . 119.4(7) yes
C41 . C42 . H421 . 117.7 no
C43 . C42 . H421 . 122.9 no
C42 . C43 . C44 . 121.9(8) yes
C42 . C43 . H431 . 117.7 no
C44 . C43 . H431 . 120.4 no
C43 . C44 . C45 . 117.2(6) yes
C43 . C44 . H441 . 120.9 no
C45 . C44 . H441 . 121.9 no
C44 . C45 . C40 . 122.2(5) yes
C44 . C45 . H451 . 118.5 no
C40 . C45 . H451 . 119.3 no
Si3 . C47 . C48 . 123.3(4) yes
Si3 . C47 . H471 . 122.1 no
C48 . C47 . H471 . 114.5 no
C47 . C48 . C49 . 128.9(5) yes
C47 . C48 . H481 . 115.0 no
C49 . C48 . H481 . 116.0 no
C48 . C49 . C50 . 123.0(5) yes
C48 . C49 . C54 . 119.6(5) yes
C50 . C49 . C54 . 117.3(5) yes
C49 . C50 . C51 . 121.3(5) yes
C49 . C50 . H501 . 119.0 no
C51 . C50 . H501 . 119.7 no
C50 . C51 . C52 . 120.3(6) yes
C50 . C51 . H511 . 119.9 no
C52 . C51 . H511 . 119.8 no
C51 . C52 . C53 . 120.3(5) yes
C51 . C52 . C55 . 122.7(6) yes
C53 . C52 . C55 . 117.1(5) yes
C52 . C53 . C54 . 119.4(5) yes
C52 . C53 . H531 . 120.6 no
C54 . C53 . H531 . 120.0 no
C49 . C54 . C53 . 121.5(6) yes
C49 . C54 . H541 . 119.1 no
C53 . C54 . H541 . 119.3 no
C52 . C55 . O56 . 113.6(5) yes
C52 . C55 . O64 . 122.6(6) yes
O56 . C55 . O64 . 123.7(5) yes
C55 . O56 . C57 . 114.0(5) yes
O56 . C57 . C58 . 109.4(5) yes
O56 . C57 . H571 . 109.5 no
C58 . C57 . H571 . 109.1 no
O56 . C57 . H572 . 109.6 no
C58 . C57 . H572 . 109.9 no
H571 . C57 . H572 . 109.5 no
C57 . C58 . C59 . 121.9(6) yes
C57 . C58 . C63 . 120.9(7) yes
C59 . C58 . C63 . 117.1(6) yes
C58 . C59 . C60 . 122.6(7) yes
C58 . C59 . H591 . 117.7 no
C60 . C59 . H591 . 119.6 no
C59 . C60 . C61 . 117.7(8) yes
C59 . C60 . H601 . 120.1 no
C61 . C60 . H601 . 122.0 no
C60 . C61 . C62 . 123.0(8) yes
C60 . C61 . H611 . 118.1 no
C62 . C61 . H611 . 119.0 no
C61 . C62 . C63 . 117.2(7) yes
C61 . C62 . H621 . 121.8 no
C63 . C62 . H621 . 120.9 no
C62 . C63 . C58 . 122.3(7) yes
C62 . C63 . H631 . 119.4 no
C58 . C63 . H631 . 118.1 no
Si1 . C65 . C66 . 128.8(5) yes
Si1 . C65 . H651 . 115.6 no
C66 . C65 . H651 . 115.5 no
C65 . C66 . C67 . 126.2(5) yes
C65 . C66 . H661 . 117.0 no
C67 . C66 . H661 . 116.7 no
C66 . C67 . C68 . 121.2(5) yes
C66 . C67 . C72 . 119.6(5) yes
C68 . C67 . C72 . 119.2(6) yes
C67 . C68 . C69 . 121.2(6) yes
C67 . C68 . H681 . 118.4 no
C69 . C68 . H681 . 120.4 no
C68 . C69 . C70 . 119.7(7) yes
C68 . C69 . H691 . 119.9 no
C70 . C69 . H691 . 120.3 no
C69 . C70 . C71 . 119.2(6) yes
C69 . C70 . C73 . 120.5(7) yes
C71 . C70 . C73 . 120.1(7) yes
C70 . C71 . C72 . 121.0(7) yes
C70 . C71 . H711 . 119.5 no
C72 . C71 . H711 . 119.6 no
C71 . C72 . C67 . 119.6(6) yes
C71 . C72 . H721 . 120.5 no
C67 . C72 . H721 . 119.9 no
C70 . C73 . O74 . 124.3(9) yes
C70 . C73 . O75 . 111.5(8) yes
O74 . C73 . O75 . 123.9(8) yes
C73 . O75 . C76 . 119.7(7) yes
O75 . C76 . C77 . 111.5(8) yes
O75 . C76 . H761 . 108.6 no
C77 . C76 . H761 . 108.2 no
O75 . C76 . H762 . 109.1 no
C77 . C76 . H762 . 109.9 no
H761 . C76 . H762 . 109.5 no
C76 . C77 . C78 . 117.4(8) yes
C76 . C77 . C82 . 121.8(8) yes
C78 . C77 . C82 . 120.459(7) yes
C77 . C78 . C79 . 120.354(7) yes
C77 . C78 . H781 . 119.8 no
C79 . C78 . H781 . 119.9 no
C78 . C79 . C80 . 119.187(7) yes
C78 . C79 . H791 . 121.5 no
C80 . C79 . H791 . 119.1 no
C79 . C80 . C81 . 120.460(8) yes
C79 . C80 . H801 . 121.6 no
C81 . C80 . H801 . 117.9 no
C80 . C81 . C82 . 120.353(7) yes
C80 . C81 . H811 . 121.1 no
C82 . C81 . H811 . 118.5 no
C77 . C82 . C81 . 119.187(8) yes
C77 . C82 . H821 . 120.2 no
C81 . C82 . H821 . 120.5 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C21 . H212 . C82 1_644 132.2(5) 0.950 2.499 3.215(11) yes
C44 . H441 . O64 1_644 163.6(3) 0.950 2.250 3.172(11) yes
C69 . H691 . O28 2_575 150.3(3) 0.950 2.416 3.275(11) yes
C65 . H651 . O46 1_465 153.94(18) 0.950 2.466 3.345(11) yes


# start Validation Reply Form
_vrf_PLAT602_1                   
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info
RESPONSE: Probably two heavily disordered hexane molecules present which
were treated with the Squeeze procedure
;
_vrf_PLAT732_1                   
;
PROBLEM: Angle   Calc    120.5(9), Rep   120.46(1) ......       9.90 s.u.-R
RESPONSE: Probably due to the use of restraints for regularizing the geometry
of some fragments.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dv202
_database_code_depnum_ccdc_archive 'CCDC 1509522'
_audit_update_record             
;
2016-10-12 deposited with the CCDC.
2016-12-13 downloaded from the CCDC.
;






_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H88 O30 Si8'
_chemical_formula_weight         1754.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.894(3)
_cell_length_b                   12.114(3)
_cell_length_c                   15.800(3)
_cell_angle_alpha                85.936(10)
_cell_angle_beta                 76.182(9)
_cell_angle_gamma                78.08(2)
_cell_volume                     1980.6(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6903
_cell_measurement_theta_min      1.631
_cell_measurement_theta_max      32.677

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_F_000             920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.224
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.8729
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'ESRF synchrotron'
_diffrn_source_type              'ID23-2 microfocus'
_diffrn_radiation_monochromator  Si111
_diffrn_measurement_device_type  'ESRF-EMBL  MD2M diffractometer'
_diffrn_measurement_method       oscillation
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Dectris PILATUS2 6M'
_diffrn_reflns_number            19447
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.631
_diffrn_reflns_theta_max         32.677
_diffrn_reflns_theta_full        31.583
_diffrn_measured_fraction_theta_max 0.739
_diffrn_measured_fraction_theta_full 0.800
_diffrn_reflns_Laue_measured_fraction_max 0.739
_diffrn_reflns_Laue_measured_fraction_full 0.800
_diffrn_reflns_point_group_measured_fraction_max 0.739
_diffrn_reflns_point_group_measured_fraction_full 0.800
_reflns_number_total             5795
_reflns_number_gt                4132
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1129P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5795
_refine_ls_number_parameters     528
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_ref         0.1825
_refine_ls_wR_factor_gt          0.1621
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.83811(9) 0.35676(9) 0.51414(6) 0.0386(3) Uani 1 1 d . . . . .
Si2 Si 1.02619(9) 0.36581(9) 0.64085(6) 0.0381(3) Uani 1 1 d . . . . .
Si3 Si 0.75368(9) 0.61530(9) 0.51873(6) 0.0390(3) Uani 1 1 d . . . . .
Si4 Si 0.94116(9) 0.62493(9) 0.64567(6) 0.0391(3) Uani 1 1 d . . . . .
O1 O 0.9301(2) 0.3452(2) 0.58202(14) 0.0427(7) Uani 1 1 d . . . . .
O2 O 0.7475(2) 0.4825(2) 0.52251(15) 0.0413(7) Uani 1 1 d . . . . .
O3 O 1.0711(2) 0.6599(2) 0.58412(15) 0.0429(7) Uani 1 1 d . . . . .
O4 O 0.8329(2) 0.6388(2) 0.58839(15) 0.0423(7) Uani 1 1 d . . . . .
O5 O 1.1712(2) 0.3535(2) 0.57871(15) 0.0407(6) Uani 1 1 d . . . . .
O6 O 0.9775(2) 0.4946(2) 0.67661(15) 0.0424(7) Uani 1 1 d . . . . .
O7 O 0.8008(3) 0.2537(2) 1.07242(18) 0.0536(8) Uani 1 1 d . . . . .
H7 H 0.7601 0.2073 1.1028 0.080 Uiso 1 1 calc R U . . .
O8 O 0.6021(2) 0.3329(2) 1.05715(17) 0.0505(7) Uani 1 1 d . . . . .
O9 O 0.2433(2) 0.3365(2) 0.85127(17) 0.0483(7) Uani 1 1 d . . . . .
O10 O 0.5617(2) -0.2924(2) 1.11771(17) 0.0504(7) Uani 1 1 d . . . . .
H10 H 0.5846 -0.2307 1.1018 0.076 Uiso 1 1 calc R U . . .
O11 O 0.6378(2) -0.1176(2) 1.03710(19) 0.0551(8) Uani 1 1 d . . . . .
O12 O 0.8438(2) -0.1806(2) 1.04023(17) 0.0495(7) Uani 1 1 d . . . . .
H12 H 0.8117 -0.2303 1.0727 0.074 Uiso 1 1 calc R U . . .
O13 O 0.5052(3) 0.1716(2) 1.15469(18) 0.0528(8) Uani 1 1 d . . . . .
H13 H 0.5461 0.2185 1.1252 0.079 Uiso 1 1 calc R U . . .
O14 O 0.7049(3) 0.0867(2) 1.16425(18) 0.0550(8) Uani 1 1 d . . . . .
C1 C 0.7355(4) 0.2503(3) 0.5419(2) 0.0436(10) Uani 1 1 d . . . . .
H1A H 0.6960 0.2444 0.4926 0.052 Uiso 1 1 calc R U . . .
H1B H 0.7898 0.1760 0.5506 0.052 Uiso 1 1 calc R U . . .
C2 C 0.6278(4) 0.2790(3) 0.6250(2) 0.0437(10) Uani 1 1 d . . . . .
H2A H 0.6625 0.3134 0.6670 0.052 Uiso 1 1 calc R U . . .
H2B H 0.5571 0.3362 0.6095 0.052 Uiso 1 1 calc R U . . .
C3 C 0.5723(3) 0.1795(3) 0.6697(2) 0.0417(9) Uani 1 1 d . . . . .
C4 C 0.5593(4) -0.1786(4) 1.3126(2) 0.0476(10) Uani 1 1 d . . . . .
H4A H 0.6153 -0.2395 1.3336 0.057 Uiso 1 1 calc R U . . .
C5 C 0.6102(4) -0.0919(4) 1.2656(3) 0.0499(11) Uani 1 1 d . . . . .
H5A H 0.7003 -0.0940 1.2542 0.060 Uiso 1 1 calc R U . . .
C6 C 0.5299(4) -0.0009(3) 1.2347(2) 0.0443(10) Uani 1 1 d . . . . .
C7 C 0.3982(4) 0.0013(4) 1.2529(3) 0.0486(10) Uani 1 1 d . . . . .
H7A H 0.3422 0.0628 1.2325 0.058 Uiso 1 1 calc R U . . .
C8 C 0.3485(4) -0.0865(3) 1.3008(2) 0.0485(10) Uani 1 1 d . . . . .
H8A H 0.2581 -0.0832 1.3139 0.058 Uiso 1 1 calc R U . . .
C9 C 0.5845(4) 0.0905(3) 1.1816(2) 0.0445(10) Uani 1 1 d . . . . .
C10 C 1.0231(3) 0.2626(3) 0.7323(2) 0.0405(9) Uani 1 1 d . . . . .
H10A H 1.0671 0.1868 0.7100 0.049 Uiso 1 1 calc R U . . .
H10B H 1.0699 0.2834 0.7734 0.049 Uiso 1 1 calc R U . . .
C11 C 0.8830(3) 0.2597(3) 0.7801(2) 0.0440(10) Uani 1 1 d . . . . .
H11A H 0.8476 0.3308 0.8123 0.053 Uiso 1 1 calc R U . . .
H11B H 0.8329 0.2599 0.7354 0.053 Uiso 1 1 calc R U . . .
C12 C 0.8578(4) 0.1628(3) 0.8438(2) 0.0405(9) Uani 1 1 d . . . . .
C13 C 0.9534(3) 0.0766(3) 0.8645(2) 0.0425(9) Uani 1 1 d . . . . .
H13A H 1.0415 0.0785 0.8402 0.051 Uiso 1 1 calc R U . . .
C14 C 0.9211(3) -0.0118(3) 0.9203(2) 0.0412(9) Uani 1 1 d . . . . .
H14A H 0.9870 -0.0701 0.9338 0.049 Uiso 1 1 calc R U . . .
C15 C 0.7923(3) -0.0152(3) 0.9566(2) 0.0401(9) Uani 1 1 d . . . . .
C16 C 0.6968(4) 0.0710(3) 0.9367(2) 0.0459(10) Uani 1 1 d . . . . .
H17A H 0.6086 0.0692 0.9610 0.055 Uiso 1 1 calc R U . . .
C17 C 0.7295(4) 0.1585(3) 0.8822(2) 0.0462(10) Uani 1 1 d . . . . .
H16A H 0.6633 0.2177 0.8703 0.055 Uiso 1 1 calc R U . . .
C18 C 0.7524(4) -0.1087(3) 1.0143(2) 0.0442(10) Uani 1 1 d . . . . .
C20 C 0.8793(4) 0.7181(3) 0.7403(2) 0.0440(10) Uani 1 1 d . . . . .
H20A H 0.8957 0.7943 0.7208 0.053 Uiso 1 1 calc R U . . .
H20B H 0.7847 0.7243 0.7578 0.053 Uiso 1 1 calc R U . . .
C21 C 0.9338(4) 0.6843(4) 0.8226(2) 0.0452(10) Uani 1 1 d . . . . .
H21A H 1.0285 0.6594 0.8043 0.054 Uiso 1 1 calc R U . . .
H21B H 0.9163 0.7517 0.8589 0.054 Uiso 1 1 calc R U . . .
C22 C 0.8775(3) 0.5908(3) 0.8781(2) 0.0394(9) Uani 1 1 d . . . . .
C23 C 0.7454(4) 0.6017(3) 0.9109(2) 0.0441(10) Uani 1 1 d . . . . .
H23A H 0.6892 0.6683 0.8976 0.053 Uiso 1 1 calc R U . . .
C24 C 0.6937(4) 0.5170(3) 0.9630(2) 0.0438(10) Uani 1 1 d . . . . .
H24A H 0.6030 0.5245 0.9826 0.053 Uiso 1 1 calc R U . . .
C25 C 0.7755(4) 0.4215(3) 0.9862(2) 0.0418(9) Uani 1 1 d . . . . .
C26 C 0.9082(4) 0.4109(3) 0.9548(2) 0.0445(10) Uani 1 1 d . . . . .
H26A H 0.9648 0.3464 0.9709 0.053 Uiso 1 1 calc R U . . .
C27 C 0.9579(4) 0.4931(3) 0.9008(2) 0.0451(10) Uani 1 1 d . . . . .
H27A H 1.0484 0.4834 0.8786 0.054 Uiso 1 1 calc R U . . .
C28 C 0.7219(4) 0.3309(3) 1.0418(2) 0.0436(10) Uani 1 1 d . . . . .
C29 C 0.5904(3) 0.7051(3) 0.5414(2) 0.0444(10) Uani 1 1 d . . . . .
H29A H 0.5957 0.7774 0.5087 0.053 Uiso 1 1 calc R U . . .
H29B H 0.5339 0.6677 0.5173 0.053 Uiso 1 1 calc R U . . .
C30 C 0.5240(4) 0.7322(3) 0.6374(2) 0.0459(10) Uani 1 1 d . . . . .
H30A H 0.5842 0.7607 0.6644 0.055 Uiso 1 1 calc R U . . .
H30B H 0.4476 0.7934 0.6389 0.055 Uiso 1 1 calc R U . . .
C31 C 0.4822(4) 0.6340(3) 0.6905(2) 0.0438(10) Uani 1 1 d . . . . .
C32 C 0.3650(4) 0.6037(4) 0.6880(2) 0.0493(11) Uani 1 1 d . . . . .
H32A H 0.3134 0.6459 0.6516 0.059 Uiso 1 1 calc R U . . .
C33 C 0.3233(4) 0.5138(4) 0.7375(2) 0.0488(10) Uani 1 1 d . . . . .
H33A H 0.2438 0.4950 0.7351 0.059 Uiso 1 1 calc R U . . .
C34 C 0.3985(4) 0.4510(3) 0.7909(2) 0.0426(10) Uani 1 1 d . . . . .
C35 C 0.5152(4) 0.4783(4) 0.7928(2) 0.0465(10) Uani 1 1 d . . . . .
H35A H 0.5679 0.4345 0.8278 0.056 Uiso 1 1 calc R U . . .
C36 C 0.5554(4) 0.5690(3) 0.7437(2) 0.0455(10) Uani 1 1 d . . . . .
H36A H 0.6350 0.5873 0.7466 0.055 Uiso 1 1 calc R U . . .
C37 C 0.3536(4) 0.3558(3) 0.8438(2) 0.0450(10) Uani 1 1 d . . . . .
014 O 0.9781(6) -0.0721(5) 0.4145(4) 0.0850(18) Uiso 0.675(6) 1 d . . P . .
C52 C 0.8587(8) -0.0670(6) 0.4804(5) 0.072(2) Uani 0.675(6) 1 d . . P . .
H52A H 0.8569 -0.0190 0.5290 0.086 Uiso 0.675(6) 1 calc R U P . .
H52B H 0.8490 -0.1434 0.5040 0.086 Uiso 0.675(6) 1 calc R U P . .
C53 C 0.7524(7) -0.0166(6) 0.4342(4) 0.063(2) Uani 0.675(6) 1 d . . P . .
H53A H 0.6801 0.0323 0.4735 0.075 Uiso 0.675(6) 1 calc R U P . .
H53B H 0.7192 -0.0762 0.4121 0.075 Uiso 0.675(6) 1 calc R U P . .
C54 C 0.8216(6) 0.0540(5) 0.3575(4) 0.0590(19) Uani 0.675(6) 1 d . . P . .
H54A H 0.8170 0.0284 0.3004 0.071 Uiso 0.675(6) 1 calc R U P . .
H54B H 0.7829 0.1354 0.3629 0.071 Uiso 0.675(6) 1 calc R U P . .
C55 C 0.9583(7) 0.0312(6) 0.3677(5) 0.070(2) Uani 0.675(6) 1 d . . P . .
H55A H 1.0190 0.0261 0.3098 0.084 Uiso 0.675(6) 1 calc R U P . .
H55B H 0.9727 0.0928 0.3998 0.084 Uiso 0.675(6) 1 calc R U P . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O1 1.615(3) . ?
Si1 O2 1.630(3) . ?
Si1 O3 1.630(2) 2_766 ?
Si1 C1 1.840(4) . ?
Si2 O1 1.622(3) . ?
Si2 O5 1.632(2) . ?
Si2 O6 1.636(3) . ?
Si2 C10 1.841(4) . ?
Si3 O5 1.621(2) 2_766 ?
Si3 O2 1.620(3) . ?
Si3 O4 1.624(3) . ?
Si3 C29 1.851(4) . ?
Si4 O6 1.616(3) . ?
Si4 O4 1.626(3) . ?
Si4 O3 1.631(3) . ?
Si4 C20 1.846(4) . ?
O3 Si1 1.630(2) 2_766 ?
O5 Si3 1.621(2) 2_766 ?
O7 C28 1.284(4) . ?
O7 H7 0.8400 . ?
O8 C28 1.265(4) . ?
O9 C37 1.248(5) . ?
O10 C37 1.312(4) 2_657 ?
O10 H10 0.8400 . ?
O11 C18 1.240(4) . ?
O12 C18 1.305(4) . ?
O12 H12 0.8400 . ?
O13 C9 1.288(4) . ?
O13 H13 0.8400 . ?
O14 C9 1.266(5) . ?
C1 C2 1.543(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.514(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.396(5) 2_657 ?
C3 C4 1.395(5) 2_657 ?
C4 C5 1.377(5) . ?
C4 C3 1.395(5) 2_657 ?
C4 H4A 0.9500 . ?
C5 C6 1.396(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.389(5) . ?
C6 C9 1.479(5) . ?
C7 C8 1.387(5) . ?
C7 H7A 0.9500 . ?
C8 C3 1.396(5) 2_657 ?
C8 H8A 0.9500 . ?
C10 C11 1.539(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.516(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.394(5) . ?
C12 C13 1.396(5) . ?
C13 C14 1.386(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.391(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.390(5) . ?
C15 C18 1.473(5) . ?
C16 C17 1.368(5) . ?
C16 H17A 0.9500 . ?
C17 H16A 0.9500 . ?
C20 C21 1.550(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.522(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.390(5) . ?
C22 C27 1.399(5) . ?
C23 C24 1.394(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.392(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.393(5) . ?
C25 C28 1.483(5) . ?
C26 C27 1.377(5) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C29 C30 1.543(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.493(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C36 1.390(5) . ?
C31 C32 1.409(6) . ?
C32 C33 1.384(5) . ?
C32 H32A 0.9500 . ?
C33 C34 1.395(5) . ?
C33 H33A 0.9500 . ?
C34 C35 1.386(6) . ?
C34 C37 1.471(5) . ?
C35 C36 1.384(5) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 O10 1.312(4) 2_657 ?
014 C55 1.411(8) . ?
014 C52 1.453(9) . ?
C52 C53 1.515(10) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.566(9) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.503(10) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Si1 O2 108.25(15) . . ?
O1 Si1 O3 108.48(13) . 2_766 ?
O2 Si1 O3 110.00(13) . 2_766 ?
O1 Si1 C1 109.37(16) . . ?
O2 Si1 C1 109.36(16) . . ?
O3 Si1 C1 111.33(16) 2_766 . ?
O1 Si2 O5 108.31(13) . . ?
O1 Si2 O6 107.70(14) . . ?
O5 Si2 O6 109.18(14) . . ?
O1 Si2 C10 109.98(16) . . ?
O5 Si2 C10 110.79(15) . . ?
O6 Si2 C10 110.79(16) . . ?
O5 Si3 O2 108.17(14) 2_766 . ?
O5 Si3 O4 109.26(13) 2_766 . ?
O2 Si3 O4 109.33(14) . . ?
O5 Si3 C29 108.18(15) 2_766 . ?
O2 Si3 C29 111.50(16) . . ?
O4 Si3 C29 110.35(16) . . ?
O6 Si4 O4 109.86(15) . . ?
O6 Si4 O3 107.97(14) . . ?
O4 Si4 O3 108.52(13) . . ?
O6 Si4 C20 111.02(15) . . ?
O4 Si4 C20 109.42(16) . . ?
O3 Si4 C20 110.01(17) . . ?
Si1 O1 Si2 165.29(18) . . ?
Si3 O2 Si1 142.43(17) . . ?
Si1 O3 Si4 140.96(19) 2_766 . ?
Si3 O4 Si4 161.71(18) . . ?
Si3 O5 Si2 141.28(17) 2_766 . ?
Si4 O6 Si2 143.09(17) . . ?
C28 O7 H7 109.5 . . ?
C37 O10 H10 109.5 2_657 . ?
C18 O12 H12 109.5 . . ?
C9 O13 H13 109.5 . . ?
C2 C1 Si1 112.6(3) . . ?
C2 C1 H1A 109.1 . . ?
Si1 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
Si1 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
C3 C2 C1 115.0(3) . . ?
C3 C2 H2A 108.5 . . ?
C1 C2 H2A 108.5 . . ?
C3 C2 H2B 108.5 . . ?
C1 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C8 C3 C4 117.1(4) 2_657 2_657 ?
C8 C3 C2 120.5(3) 2_657 . ?
C4 C3 C2 122.3(3) 2_657 . ?
C5 C4 C3 121.8(4) . 2_657 ?
C5 C4 H4A 119.1 . . ?
C3 C4 H4A 119.1 2_657 . ?
C4 C5 C6 120.2(4) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
C7 C6 C5 119.1(4) . . ?
C7 C6 C9 120.4(3) . . ?
C5 C6 C9 120.5(3) . . ?
C8 C7 C6 119.9(4) . . ?
C8 C7 H7A 120.1 . . ?
C6 C7 H7A 120.1 . . ?
C7 C8 C3 121.8(4) . 2_657 ?
C7 C8 H8A 119.1 . . ?
C3 C8 H8A 119.1 2_657 . ?
O14 C9 O13 122.8(4) . . ?
O14 C9 C6 119.9(3) . . ?
O13 C9 C6 117.3(3) . . ?
C11 C10 Si2 110.2(2) . . ?
C11 C10 H10A 109.6 . . ?
Si2 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
Si2 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C12 C11 C10 118.4(3) . . ?
C12 C11 H11A 107.7 . . ?
C10 C11 H11A 107.7 . . ?
C12 C11 H11B 107.7 . . ?
C10 C11 H11B 107.7 . . ?
H11A C11 H11B 107.1 . . ?
C17 C12 C13 118.1(3) . . ?
C17 C12 C11 117.3(3) . . ?
C13 C12 C11 124.6(3) . . ?
C14 C13 C12 120.7(3) . . ?
C14 C13 H13A 119.6 . . ?
C12 C13 H13A 119.6 . . ?
C13 C14 C15 120.1(3) . . ?
C13 C14 H14A 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C16 C15 C14 119.4(3) . . ?
C16 C15 C18 118.2(3) . . ?
C14 C15 C18 122.3(3) . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H17A 119.9 . . ?
C15 C16 H17A 119.9 . . ?
C16 C17 C12 121.6(4) . . ?
C16 C17 H16A 119.2 . . ?
C12 C17 H16A 119.2 . . ?
O11 C18 O12 122.1(4) . . ?
O11 C18 C15 121.3(3) . . ?
O12 C18 C15 116.5(3) . . ?
C21 C20 Si4 118.0(3) . . ?
C21 C20 H20A 107.8 . . ?
Si4 C20 H20A 107.8 . . ?
C21 C20 H20B 107.8 . . ?
Si4 C20 H20B 107.8 . . ?
H20A C20 H20B 107.2 . . ?
C22 C21 C20 113.9(3) . . ?
C22 C21 H21A 108.8 . . ?
C20 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C20 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C23 C22 C27 117.9(3) . . ?
C23 C22 C21 121.2(4) . . ?
C27 C22 C21 120.8(3) . . ?
C24 C23 C22 121.3(4) . . ?
C24 C23 H23A 119.3 . . ?
C22 C23 H23A 119.3 . . ?
C23 C24 C25 119.8(4) . . ?
C23 C24 H24A 120.1 . . ?
C25 C24 H24A 120.1 . . ?
C26 C25 C24 119.1(4) . . ?
C26 C25 C28 120.5(4) . . ?
C24 C25 C28 120.4(3) . . ?
C27 C26 C25 120.5(4) . . ?
C27 C26 H26A 119.7 . . ?
C25 C26 H26A 119.7 . . ?
C26 C27 C22 121.2(4) . . ?
C26 C27 H27A 119.4 . . ?
C22 C27 H27A 119.4 . . ?
O8 C28 O7 123.1(4) . . ?
O8 C28 C25 119.3(3) . . ?
O7 C28 C25 117.7(3) . . ?
C30 C29 Si3 117.6(3) . . ?
C30 C29 H29A 107.9 . . ?
Si3 C29 H29A 107.9 . . ?
C30 C29 H29B 107.9 . . ?
Si3 C29 H29B 107.9 . . ?
H29A C29 H29B 107.2 . . ?
C31 C30 C29 114.1(3) . . ?
C31 C30 H30A 108.7 . . ?
C29 C30 H30A 108.7 . . ?
C31 C30 H30B 108.7 . . ?
C29 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C36 C31 C32 117.3(4) . . ?
C36 C31 C30 122.3(4) . . ?
C32 C31 C30 120.4(3) . . ?
C33 C32 C31 121.5(4) . . ?
C33 C32 H32A 119.3 . . ?
C31 C32 H32A 119.3 . . ?
C32 C33 C34 119.8(4) . . ?
C32 C33 H33A 120.1 . . ?
C34 C33 H33A 120.1 . . ?
C35 C34 C33 119.5(4) . . ?
C35 C34 C37 120.9(3) . . ?
C33 C34 C37 119.6(4) . . ?
C36 C35 C34 120.3(4) . . ?
C36 C35 H35A 119.8 . . ?
C34 C35 H35A 119.8 . . ?
C35 C36 C31 121.6(4) . . ?
C35 C36 H36A 119.2 . . ?
C31 C36 H36A 119.2 . . ?
O9 C37 O10 122.3(4) . 2_657 ?
O9 C37 C34 122.6(3) . . ?
O10 C37 C34 115.1(3) 2_657 . ?
C55 014 C52 103.7(6) . . ?
014 C52 C53 105.4(6) . . ?
014 C52 H52A 110.7 . . ?
C53 C52 H52A 110.7 . . ?
014 C52 H52B 110.7 . . ?
C53 C52 H52B 110.7 . . ?
H52A C52 H52B 108.8 . . ?
C52 C53 C54 103.0(6) . . ?
C52 C53 H53A 111.2 . . ?
C54 C53 H53A 111.2 . . ?
C52 C53 H53B 111.2 . . ?
C54 C53 H53B 111.2 . . ?
H53A C53 H53B 109.1 . . ?
C55 C54 C53 103.3(6) . . ?
C55 C54 H54A 111.1 . . ?
C53 C54 H54A 111.1 . . ?
C55 C54 H54B 111.1 . . ?
C53 C54 H54B 111.1 . . ?
H54A C54 H54B 109.1 . . ?
014 C55 C54 107.3(6) . . ?
014 C55 H55A 110.3 . . ?
C54 C55 H55A 110.3 . . ?
014 C55 H55B 110.3 . . ?
C54 C55 H55B 110.3 . . ?
H55A C55 H55B 108.5 . . ?

_refine_diff_density_max         0.454
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.071

