# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_compound2
_database_code_depnum_ccdc_archive 'CCDC 2536751'
loop_
_audit_author_name
_audit_author_address
'Bin Li'
;Hunan Normal University
China
;
_audit_update_record             
;
2026-03-11 deposited with the CCDC.	2026-05-20 downloaded from the CCDC.
;
_audit_creation_date             2025-04-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7221)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.095(C33 H65 As N2 Si3), 0.048[]'
_chemical_formula_sum            'C33 H65 As N2 Si3'
_chemical_formula_weight         649.06
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6782(3)
_cell_length_b                   12.0098(3)
_cell_length_c                   16.4151(5)
_cell_angle_alpha                96.868(2)
_cell_angle_beta                 108.052(2)
_cell_angle_gamma                113.9550(10)
_cell_volume                     1918.95(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9190
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      68.305
_cell_measurement_theta_min      2.951
_shelx_estimated_absorpt_T_max   0.892
_shelx_estimated_absorpt_T_min   0.677
_exptl_absorpt_coefficient_mu    2.247
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.052
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35053
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.351
_diffrn_reflns_theta_min         2.951
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APX-II'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6300
_reflns_number_total             7031
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.641
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         7031
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0451P)²+1.7174P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.0994
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16), C25(H25), C28(H28), C19(H19), C22(H22), C31(H31)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C4(H4), C6(H6), C5(H5)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C15(H15A,H15B,H15C), C24(H24A,H24B,H24C), C14(H14A,H14B,
 H14C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C21(H21A,H21B,H21C), C18(H18A,
 H18B,H18C), C29(H29A,H29B,H29C), C26(H26A,H26B,H26C), C11(H11A,H11B,H11C),
 C27(H27A,H27B,H27C), C23(H23A,H23B,H23C), C13(H13A,H13B,H13C), C17(H17A,H17B,
 H17C), C30(H30A,H30B,H30C), C33(H33A,H33B,H33C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
As1 As 0.42272(2) 0.41983(2) 0.72595(2) 0.03038(9) Uani 1 1 d . . . . .
Si1 Si 0.55550(5) 0.62775(5) 0.77480(4) 0.02221(13) Uani 1 1 d . . . . .
Si2 Si 0.78351(6) 0.65205(5) 0.82858(4) 0.02409(13) Uani 1 1 d . . . . .
Si3 Si 0.18759(6) 0.34829(5) 0.66458(4) 0.02512(14) Uani 1 1 d . . . . .
N1 N 0.54018(18) 0.74679(16) 0.71487(12) 0.0246(4) Uani 1 1 d . . . . .
N2 N 0.53790(18) 0.74922(17) 0.84527(12) 0.0251(4) Uani 1 1 d . . . . .
C1 C 0.5341(2) 0.81299(19) 0.78365(14) 0.0244(4) Uani 1 1 d . . . . .
C2 C 0.5271(2) 0.9347(2) 0.79101(15) 0.0285(5) Uani 1 1 d . . . . .
C8 C 0.5290(2) 0.7677(2) 0.62582(14) 0.0286(5) Uani 1 1 d . . . . .
C16 C 0.8957(2) 0.7982(2) 0.80359(16) 0.0301(5) Uani 1 1 d . . . . .
H16 H 0.843254 0.791922 0.740651 0.036 Uiso 1 1 calc R U . . .
C12 C 0.5333(2) 0.7787(2) 0.93457(15) 0.0298(5) Uani 1 1 d . . . . .
C25 C 0.1249(2) 0.4618(2) 0.62232(17) 0.0335(5) Uani 1 1 d . . . . .
H25 H 0.165680 0.490666 0.578574 0.040 Uiso 1 1 calc R U . . .
C28 C 0.1082(2) 0.2874(2) 0.74644(16) 0.0337(5) Uani 1 1 d . . . . .
H28 H 0.104610 0.360440 0.779736 0.040 Uiso 1 1 calc R U . . .
C19 C 0.8434(2) 0.6689(2) 0.95399(15) 0.0300(5) Uani 1 1 d . . . . .
H19 H 0.814506 0.727813 0.979479 0.036 Uiso 1 1 calc R U . . .
C3 C 0.6469(3) 1.0500(2) 0.82526(16) 0.0349(5) Uani 1 1 d . . . . .
H3 H 0.732949 1.050969 0.844140 0.042 Uiso 1 1 calc R U . . .
C22 C 0.7750(2) 0.5014(2) 0.76891(16) 0.0322(5) Uani 1 1 d . . . . .
H22 H 0.697629 0.429107 0.773680 0.039 Uiso 1 1 calc R U . . .
C7 C 0.4021(3) 0.9351(2) 0.76381(17) 0.0367(5) Uani 1 1 d . . . . .
H7 H 0.319810 0.857100 0.740687 0.044 Uiso 1 1 calc R U . . .
C20 C 0.9983(2) 0.7271(3) 1.00666(17) 0.0398(6) Uani 1 1 d . . . . .
H20A H 1.032605 0.674685 0.982282 0.060 Uiso 1 1 calc R U . . .
H20B H 1.017404 0.730420 1.069650 0.060 Uiso 1 1 calc R U . . .
H20C H 1.043629 0.813250 1.001612 0.060 Uiso 1 1 calc R U . . .
C15 C 0.5168(3) 0.6614(2) 0.96764(16) 0.0354(5) Uani 1 1 d . . . . .
H15A H 0.432453 0.587264 0.925375 0.053 Uiso 1 1 calc R U . . .
H15B H 0.512460 0.675351 1.026434 0.053 Uiso 1 1 calc R U . . .
H15C H 0.594754 0.646466 0.972267 0.053 Uiso 1 1 calc R U . . .
C24 C 0.9021(3) 0.4844(3) 0.81123(19) 0.0398(6) Uani 1 1 d . . . . .
H24A H 0.981816 0.554379 0.809489 0.060 Uiso 1 1 calc R U . . .
H24B H 0.888230 0.403545 0.777749 0.060 Uiso 1 1 calc R U . . .
H24C H 0.917235 0.484421 0.873381 0.060 Uiso 1 1 calc R U . . .
C14 C 0.6660(3) 0.8942(2) 0.99903(16) 0.0384(6) Uani 1 1 d . . . . .
H14A H 0.743418 0.879586 1.001284 0.058 Uiso 1 1 calc R U . . .
H14B H 0.664823 0.907800 1.058783 0.058 Uiso 1 1 calc R U . . .
H14C H 0.674732 0.969406 0.978387 0.058 Uiso 1 1 calc R U . . .
C9 C 0.6473(3) 0.8932(2) 0.63463(17) 0.0389(6) Uani 1 1 d . . . . .
H9A H 0.639579 0.964046 0.664374 0.058 Uiso 1 1 calc R U . . .
H9B H 0.644264 0.899624 0.575120 0.058 Uiso 1 1 calc R U . . .
H9C H 0.733871 0.896437 0.670053 0.058 Uiso 1 1 calc R U . . .
C10 C 0.3931(3) 0.7646(3) 0.57601(17) 0.0400(6) Uani 1 1 d . . . . .
H10A H 0.318218 0.686171 0.574138 0.060 Uiso 1 1 calc R U . . .
H10B H 0.383329 0.767672 0.514951 0.060 Uiso 1 1 calc R U . . .
H10C H 0.390486 0.838001 0.606965 0.060 Uiso 1 1 calc R U . . .
C4 C 0.6403(3) 1.1629(2) 0.83173(18) 0.0423(6) Uani 1 1 d . . . . .
H4 H 0.722232 1.241238 0.855526 0.051 Uiso 1 1 calc R U . . .
C21 C 0.7694(3) 0.5416(2) 0.97220(17) 0.0365(5) Uani 1 1 d . . . . .
H21A H 0.671736 0.501733 0.934717 0.055 Uiso 1 1 calc R U . . .
H21B H 0.782910 0.556672 1.035267 0.055 Uiso 1 1 calc R U . . .
H21C H 0.806555 0.485288 0.958197 0.055 Uiso 1 1 calc R U . . .
C18 C 0.9144(3) 0.9192(2) 0.86164(17) 0.0368(5) Uani 1 1 d . . . . .
H18A H 0.825622 0.907968 0.859792 0.055 Uiso 1 1 calc R U . . .
H18B H 0.954468 0.991032 0.838852 0.055 Uiso 1 1 calc R U . . .
H18C H 0.975164 0.936054 0.923392 0.055 Uiso 1 1 calc R U . . .
C29 C 0.1925(3) 0.2480(3) 0.81701(18) 0.0447(6) Uani 1 1 d . . . . .
H29A H 0.195035 0.173247 0.788057 0.067 Uiso 1 1 calc R U . . .
H29B H 0.150950 0.227439 0.860305 0.067 Uiso 1 1 calc R U . . .
H29C H 0.285632 0.318026 0.847893 0.067 Uiso 1 1 calc R U . . .
C6 C 0.3973(3) 1.0492(3) 0.77041(19) 0.0442(6) Uani 1 1 d . . . . .
H6 H 0.311607 1.048967 0.751659 0.053 Uiso 1 1 calc R U . . .
C26 C 0.1719(3) 0.5803(2) 0.6951(2) 0.0436(6) Uani 1 1 d . . . . .
H26A H 0.133596 0.556304 0.739485 0.065 Uiso 1 1 calc R U . . .
H26B H 0.140745 0.637122 0.668750 0.065 Uiso 1 1 calc R U . . .
H26C H 0.271726 0.623945 0.724178 0.065 Uiso 1 1 calc R U . . .
C11 C 0.5362(3) 0.6582(2) 0.57389(16) 0.0381(6) Uani 1 1 d . . . . .
H11A H 0.622959 0.659260 0.605894 0.057 Uiso 1 1 calc R U . . .
H11B H 0.529750 0.667478 0.514366 0.057 Uiso 1 1 calc R U . . .
H11C H 0.460493 0.577406 0.568073 0.057 Uiso 1 1 calc R U . . .
C27 C -0.0307(2) 0.3985(3) 0.5718(2) 0.0467(7) Uani 1 1 d . . . . .
H27A H -0.060060 0.324291 0.523157 0.070 Uiso 1 1 calc R U . . .
H27B H -0.056294 0.459232 0.546965 0.070 Uiso 1 1 calc R U . . .
H27C H -0.074845 0.371561 0.612934 0.070 Uiso 1 1 calc R U . . .
C23 C 0.7399(3) 0.4856(3) 0.66896(17) 0.0449(6) Uani 1 1 d . . . . .
H23A H 0.653297 0.486983 0.641381 0.067 Uiso 1 1 calc R U . . .
H23B H 0.731744 0.404460 0.640973 0.067 Uiso 1 1 calc R U . . .
H23C H 0.812349 0.555338 0.660527 0.067 Uiso 1 1 calc R U . . .
C31 C 0.1207(3) 0.2108(2) 0.56243(17) 0.0409(6) Uani 1 1 d . . . . .
H31 H 0.019186 0.164975 0.541850 0.049 Uiso 1 1 calc R U . . .
C13 C 0.4121(3) 0.8014(3) 0.92984(18) 0.0479(7) Uani 1 1 d . . . . .
H13A H 0.424399 0.879721 0.912946 0.072 Uiso 1 1 calc R U . . .
H13B H 0.406255 0.809261 0.988362 0.072 Uiso 1 1 calc R U . . .
H13C H 0.327881 0.729684 0.885194 0.072 Uiso 1 1 calc R U . . .
C5 C 0.5163(3) 1.1632(2) 0.80407(19) 0.0444(6) Uani 1 1 d . . . . .
H5 H 0.512693 1.241216 0.808114 0.053 Uiso 1 1 calc R U . . .
C17 C 1.0345(3) 0.8127(3) 0.8072(2) 0.0430(6) Uani 1 1 d . . . . .
H17A H 1.088757 0.814740 0.866957 0.065 Uiso 1 1 calc R U . . .
H17B H 1.083177 0.891949 0.794083 0.065 Uiso 1 1 calc R U . . .
H17C H 1.020067 0.740713 0.762876 0.065 Uiso 1 1 calc R U . . .
C30 C -0.0394(3) 0.1795(3) 0.7019(2) 0.0505(7) Uani 1 1 d . . . . .
H30A H -0.094780 0.205163 0.657935 0.076 Uiso 1 1 calc R U . . .
H30B H -0.076720 0.161613 0.747504 0.076 Uiso 1 1 calc R U . . .
H30C H -0.040721 0.103075 0.672014 0.076 Uiso 1 1 calc R U . . .
C33 C 0.1717(3) 0.1153(3) 0.5836(2) 0.0607(9) Uani 1 1 d . . . . .
H33A H 0.271638 0.158102 0.607624 0.091 Uiso 1 1 calc R U . . .
H33B H 0.135719 0.047404 0.528904 0.091 Uiso 1 1 calc R U . . .
H33C H 0.140715 0.078977 0.627847 0.091 Uiso 1 1 calc R U . . .
C32 C 0.1518(3) 0.2572(4) 0.4850(2) 0.0633(9) Uani 1 1 d . . . . .
H32A H 0.107399 0.309339 0.467125 0.095 Uiso 1 1 calc R U . . .
H32B H 0.117296 0.183889 0.434176 0.095 Uiso 1 1 calc R U . . .
H32C H 0.250619 0.307992 0.504046 0.095 Uiso 1 1 calc R U . . .


_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
As1 Si1 2.2111(6) . ?
As1 Si3 2.3358(6) . ?
Si1 Si2 2.4094(8) . ?
Si1 N1 1.8652(18) . ?
Si1 N2 1.8696(18) . ?
Si2 C16 1.898(2) . ?
Si2 C19 1.913(2) . ?
Si2 C22 1.900(2) . ?
Si3 C25 1.897(2) . ?
Si3 C28 1.912(2) . ?
Si3 C31 1.904(3) . ?
N1 C1 1.339(3) . ?
N1 C8 1.487(3) . ?
N2 C1 1.340(3) . ?
N2 C12 1.489(3) . ?
C1 C2 1.489(3) . ?
C2 C3 1.394(3) . ?
C2 C7 1.391(3) . ?
C8 C9 1.528(3) . ?
C8 C10 1.526(3) . ?
C8 C11 1.526(3) . ?
C16 H16 1.0000 . ?
C16 C18 1.533(3) . ?
C16 C17 1.540(3) . ?
C12 C15 1.530(3) . ?
C12 C14 1.527(3) . ?
C12 C13 1.528(3) . ?
C25 H25 1.0000 . ?
C25 C26 1.519(4) . ?
C25 C27 1.536(3) . ?
C28 H28 1.0000 . ?
C28 C29 1.529(3) . ?
C28 C30 1.537(3) . ?
C19 H19 1.0000 . ?
C19 C20 1.539(3) . ?
C19 C21 1.540(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(4) . ?
C22 H22 1.0000 . ?
C22 C24 1.539(3) . ?
C22 C23 1.530(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.387(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.379(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C5 1.382(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C33 1.521(4) . ?
C31 C32 1.533(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C5 H5 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

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
Si1 As1 Si3 116.90(2) . . ?
As1 Si1 Si2 104.18(3) . . ?
N1 Si1 As1 126.60(6) . . ?
N1 Si1 Si2 112.33(6) . . ?
N1 Si1 N2 70.13(8) . . ?
N2 Si1 As1 128.12(6) . . ?
N2 Si1 Si2 112.80(6) . . ?
C16 Si2 Si1 107.77(8) . . ?
C16 Si2 C19 111.77(10) . . ?
C16 Si2 C22 112.29(11) . . ?
C19 Si2 Si1 108.39(7) . . ?
C22 Si2 Si1 107.42(8) . . ?
C22 Si2 C19 109.03(11) . . ?
C25 Si3 As1 117.95(7) . . ?
C25 Si3 C28 108.15(11) . . ?
C25 Si3 C31 105.85(12) . . ?
C28 Si3 As1 110.78(8) . . ?
C31 Si3 As1 104.28(8) . . ?
C31 Si3 C28 109.45(12) . . ?
C1 N1 Si1 91.81(13) . . ?
C1 N1 C8 129.75(18) . . ?
C8 N1 Si1 138.34(14) . . ?
C1 N2 Si1 91.58(13) . . ?
C1 N2 C12 129.69(18) . . ?
C12 N2 Si1 138.70(15) . . ?
N1 C1 N2 106.42(18) . . ?
N1 C1 C2 126.81(19) . . ?
N2 C1 C2 126.76(19) . . ?
C3 C2 C1 120.0(2) . . ?
C7 C2 C1 120.8(2) . . ?
C7 C2 C3 119.2(2) . . ?
N1 C8 C9 111.04(18) . . ?
N1 C8 C10 111.15(18) . . ?
N1 C8 C11 106.01(18) . . ?
C10 C8 C9 110.2(2) . . ?
C10 C8 C11 109.2(2) . . ?
C11 C8 C9 109.2(2) . . ?
Si2 C16 H16 105.9 . . ?
C18 C16 Si2 110.73(16) . . ?
C18 C16 H16 105.9 . . ?
C18 C16 C17 110.3(2) . . ?
C17 C16 Si2 117.21(17) . . ?
C17 C16 H16 105.9 . . ?
N2 C12 C15 105.95(18) . . ?
N2 C12 C14 110.41(19) . . ?
N2 C12 C13 112.33(19) . . ?
C14 C12 C15 109.9(2) . . ?
C14 C12 C13 109.8(2) . . ?
C13 C12 C15 108.4(2) . . ?
Si3 C25 H25 106.8 . . ?
C26 C25 Si3 113.32(17) . . ?
C26 C25 H25 106.8 . . ?
C26 C25 C27 109.7(2) . . ?
C27 C25 Si3 113.07(17) . . ?
C27 C25 H25 106.8 . . ?
Si3 C28 H28 106.1 . . ?
C29 C28 Si3 114.35(17) . . ?
C29 C28 H28 106.1 . . ?
C29 C28 C30 109.0(2) . . ?
C30 C28 Si3 114.44(18) . . ?
C30 C28 H28 106.1 . . ?
Si2 C19 H19 106.3 . . ?
C20 C19 Si2 116.33(17) . . ?
C20 C19 H19 106.3 . . ?
C20 C19 C21 109.9(2) . . ?
C21 C19 Si2 111.12(16) . . ?
C21 C19 H19 106.3 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.9(2) . . ?
C4 C3 H3 120.0 . . ?
Si2 C22 H22 106.2 . . ?
C24 C22 Si2 114.70(17) . . ?
C24 C22 H22 106.2 . . ?
C23 C22 Si2 112.88(17) . . ?
C23 C22 H22 106.2 . . ?
C23 C22 C24 110.1(2) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.1(2) . . ?
C6 C7 H7 120.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(2) . . ?
C5 C4 H4 119.6 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C7 C6 H6 119.8 . . ?
C5 C6 C7 120.4(2) . . ?
C5 C6 H6 119.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si3 C31 H31 107.0 . . ?
C33 C31 Si3 112.62(19) . . ?
C33 C31 H31 107.0 . . ?
C33 C31 C32 110.9(3) . . ?
C32 C31 Si3 111.9(2) . . ?
C32 C31 H31 107.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C4 C5 C6 119.5(2) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
As1 Si1 N1 C1 124.86(11) . . . . ?
As1 Si1 N1 C8 -51.5(2) . . . . ?
As1 Si1 N2 C1 -123.03(11) . . . . ?
As1 Si1 N2 C12 58.9(2) . . . . ?
As1 Si3 C25 C26 -62.44(19) . . . . ?
As1 Si3 C25 C27 171.87(16) . . . . ?
Si1 Si2 C16 C18 68.95(17) . . . . ?
Si1 Si2 C16 C17 -163.28(17) . . . . ?
Si1 N1 C1 N2 -2.12(16) . . . . ?
Si1 N1 C1 C2 176.8(2) . . . . ?
Si1 N1 C8 C9 -120.2(2) . . . . ?
Si1 N1 C8 C10 116.7(2) . . . . ?
Si1 N1 C8 C11 -1.8(3) . . . . ?
Si1 N2 C1 N1 2.11(16) . . . . ?
Si1 N2 C1 C2 -176.8(2) . . . . ?
Si1 N2 C12 C15 -11.9(3) . . . . ?
Si1 N2 C12 C14 107.0(2) . . . . ?
Si1 N2 C12 C13 -130.1(2) . . . . ?
Si2 Si1 N1 C1 -105.73(12) . . . . ?
Si2 Si1 N1 C8 77.9(2) . . . . ?
Si2 Si1 N2 C1 105.09(12) . . . . ?
Si2 Si1 N2 C12 -72.9(2) . . . . ?
N1 Si1 N2 C1 -1.55(12) . . . . ?
N1 Si1 N2 C12 -179.6(2) . . . . ?
N1 C1 C2 C3 -87.7(3) . . . . ?
N1 C1 C2 C7 92.1(3) . . . . ?
N2 Si1 N1 C1 1.55(12) . . . . ?
N2 Si1 N1 C8 -174.9(2) . . . . ?
N2 C1 C2 C3 91.0(3) . . . . ?
N2 C1 C2 C7 -89.2(3) . . . . ?
C1 N1 C8 C9 64.4(3) . . . . ?
C1 N1 C8 C10 -58.6(3) . . . . ?
C1 N1 C8 C11 -177.1(2) . . . . ?
C1 N2 C12 C15 170.6(2) . . . . ?
C1 N2 C12 C14 -70.4(3) . . . . ?
C1 N2 C12 C13 52.5(3) . . . . ?
C1 C2 C3 C4 179.7(2) . . . . ?
C1 C2 C7 C6 -179.5(2) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C2 C7 C6 C5 -0.1(4) . . . . ?
C8 N1 C1 N2 174.77(19) . . . . ?
C8 N1 C1 C2 -6.3(4) . . . . ?
C12 N2 C1 N1 -179.6(2) . . . . ?
C12 N2 C1 C2 1.5(4) . . . . ?
C28 Si3 C25 C26 64.18(19) . . . . ?
C28 Si3 C25 C27 -61.5(2) . . . . ?
C19 Si2 C16 C18 -50.04(19) . . . . ?
C19 Si2 C16 C17 77.7(2) . . . . ?
C3 C2 C7 C6 0.4(4) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C22 Si2 C16 C18 -172.94(16) . . . . ?
C22 Si2 C16 C17 -45.2(2) . . . . ?
C7 C2 C3 C4 -0.1(4) . . . . ?
C7 C6 C5 C4 -0.4(4) . . . . ?
C31 Si3 C25 C26 -178.61(17) . . . . ?
C31 Si3 C25 C27 55.7(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_compound1
_database_code_depnum_ccdc_archive 'CCDC 2536750'
loop_
_audit_author_name
_audit_author_address
'Bin Li'
;Hunan Normal University
China
;
_audit_update_record             
;
2026-03-11 deposited with the CCDC.	2026-05-20 downloaded from the CCDC.
;
_audit_creation_date             2025-07-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7311)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H100 As2 Na2 O2 Si4'
_chemical_formula_sum            'C44 H100 As2 Na2 O2 Si4'
_chemical_formula_weight         969.41
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.1747(2)
_cell_length_b                   18.1470(3)
_cell_length_c                   23.8700(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.1080(10)
_cell_angle_gamma                90
_cell_volume                     5599.96(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      68.236
_cell_measurement_theta_min      3.775
_shelx_estimated_absorpt_T_max   0.776
_shelx_estimated_absorpt_T_min   0.690
_exptl_absorpt_coefficient_mu    2.669
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1118 before and 0.0487 after correction.
The Ratio of minimum to maximum transmission is 0.7635.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            28152
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.230
_diffrn_reflns_theta_min         3.774
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APX-II'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4790
_reflns_number_total             5137
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         5137
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0243
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0278P)²+4.1562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0630
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-C19 \\sim O1-C19A
 with sigma of 0.02
 C20-C21 \\sim C20A-C21A
 with sigma of 0.02
 C20-C19 \\sim C20A-C19A
 with sigma of 0.02
 C21-C22 \\sim C21A-C22A
 with sigma of 0.02
 O1-C20 \\sim O1-C20A
 with sigma of 0.04
 O1-C21 \\sim O1-C21A
 with sigma of 0.04
 C20-C22 \\sim C20A-C22A
 with sigma of 0.04
 C21-C19 \\sim C21A-C19A
 with sigma of 0.04
 O1-C19A \\sim O1-C19
 with sigma of 0.02
 O1-C22 \\sim O1-C22A
 with sigma of 0.02
 C22-C21 \\sim C22A-C21A
 with sigma of 0.02
 C20A-C19A \\sim C20-C19
 with sigma of 0.02
 C21A-C20A \\sim C21-C20
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C20, C21, C22, C19, O1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C19A, C20A, C21A, C22A, O1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C21A)=Sof(H21C)=Sof(H21D)=Sof(C22A)=Sof(H22C)=Sof(H22D)=Sof(C20A)=
 Sof(H20C)=Sof(H20D)=Sof(C19A)=Sof(H19C)=Sof(H19D)=1-FVAR(1)
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C19)=Sof(H19A)=
 Sof(H19B)=Sof(C22)=Sof(H22A)=Sof(H22B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C10(H10), C1(H1), C16(H16), C13(H13), C7(H7), C4(H4)
5.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B), C19(H19A,H19B), C22(H22A,H22B), C21A(H21C,
 H21D), C22A(H22C,H22D), C20A(H20C,H20D), C19A(H19C,H19D)
5.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C11(H11A,H11B,H11C), C3(H3A,H3B,H3C), C14(H14A,H14B,
 H14C), C18(H18A,H18B,H18C), C9(H9A,H9B,H9C), C12(H12A,H12B,H12C), C2(H2A,H2B,
 H2C), C8(H8A,H8B,H8C), C6(H6A,H6B,H6C), C5(H5A,H5B,H5C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
As1 As 0.43724(2) 0.73016(2) 0.33227(2) 0.02658(6) Uani 1 1 d . . . . .
Si02 Si 0.43608(3) 0.83683(2) 0.38582(2) 0.02518(9) Uani 1 1 d . . . . .
Si03 Si 0.42158(3) 0.61742(2) 0.37590(2) 0.02491(9) Uani 1 1 d . . . . .
Na1 Na 0.62772(5) 0.72611(4) 0.29034(3) 0.04010(16) Uani 1 1 d . . . . .
C10 C 0.30621(11) 0.61091(8) 0.41287(6) 0.0295(3) Uani 1 1 d . . . . .
H10 H 0.317586 0.649917 0.443022 0.035 Uiso 1 1 calc R U . . .
C1 C 0.52853(13) 0.83559(8) 0.45787(6) 0.0329(3) Uani 1 1 d . . . . .
H1 H 0.503737 0.795394 0.480555 0.039 Uiso 1 1 calc R U . . .
C16 C 0.53786(12) 0.58569(9) 0.43134(7) 0.0343(3) Uani 1 1 d . . . . .
H16 H 0.524838 0.533046 0.440123 0.041 Uiso 1 1 calc R U . . .
C17 C 0.55003(14) 0.62784(9) 0.48775(7) 0.0405(4) Uani 1 1 d . . . . .
H17A H 0.561988 0.680126 0.481050 0.061 Uiso 1 1 calc R U . . .
H17B H 0.608974 0.607916 0.514919 0.061 Uiso 1 1 calc R U . . .
H17C H 0.486914 0.622474 0.503409 0.061 Uiso 1 1 calc R U . . .
C13 C 0.41372(13) 0.55029(10) 0.31314(7) 0.0400(4) Uani 1 1 d . . . . .
H13 H 0.472834 0.563519 0.294347 0.048 Uiso 1 1 calc R U . . .
C11 C 0.20215(12) 0.62921(10) 0.37476(8) 0.0409(4) Uani 1 1 d . . . . .
H11A H 0.208177 0.675256 0.354198 0.061 Uiso 1 1 calc R U . . .
H11B H 0.149500 0.634874 0.398380 0.061 Uiso 1 1 calc R U . . .
H11C H 0.182057 0.589229 0.347255 0.061 Uiso 1 1 calc R U . . .
C3 C 0.64035(13) 0.81664(10) 0.45502(7) 0.0418(4) Uani 1 1 d . . . . .
H3A H 0.641624 0.772878 0.431109 0.063 Uiso 1 1 calc R U . . .
H3B H 0.679195 0.806682 0.493588 0.063 Uiso 1 1 calc R U . . .
H3C H 0.672001 0.858190 0.438543 0.063 Uiso 1 1 calc R U . . .
C7 C 0.30422(13) 0.86455(9) 0.40081(8) 0.0403(4) Uani 1 1 d . . . . .
H7 H 0.311323 0.916037 0.416000 0.048 Uiso 1 1 calc R U . . .
C14 C 0.31662(15) 0.55695(11) 0.26647(8) 0.0487(5) Uani 1 1 d . . . . .
H14A H 0.258550 0.532552 0.279071 0.073 Uiso 1 1 calc R U . . .
H14B H 0.329009 0.533424 0.231443 0.073 Uiso 1 1 calc R U . . .
H14C H 0.300129 0.609119 0.259008 0.073 Uiso 1 1 calc R U . . .
C18 C 0.63967(13) 0.58726(12) 0.40954(9) 0.0518(5) Uani 1 1 d . . . . .
H18A H 0.632222 0.558448 0.374253 0.078 Uiso 1 1 calc R U . . .
H18B H 0.694862 0.566019 0.438454 0.078 Uiso 1 1 calc R U . . .
H18C H 0.657146 0.638311 0.401930 0.078 Uiso 1 1 calc R U . . .
C4 C 0.46936(15) 0.91255(10) 0.33615(7) 0.0425(4) Uani 1 1 d . . . . .
H4 H 0.426851 0.901261 0.297697 0.051 Uiso 1 1 calc R U . . .
C9 C 0.26822(16) 0.81722(11) 0.44608(9) 0.0529(5) Uani 1 1 d . . . . .
H9A H 0.258180 0.766363 0.432324 0.079 Uiso 1 1 calc R U . . .
H9B H 0.202772 0.836618 0.453664 0.079 Uiso 1 1 calc R U . . .
H9C H 0.320593 0.818286 0.481316 0.079 Uiso 1 1 calc R U . . .
C12 C 0.29765(15) 0.53843(10) 0.44456(9) 0.0473(4) Uani 1 1 d . . . . .
H12A H 0.284160 0.497917 0.416979 0.071 Uiso 1 1 calc R U . . .
H12B H 0.240748 0.541882 0.465513 0.071 Uiso 1 1 calc R U . . .
H12C H 0.362551 0.529128 0.471460 0.071 Uiso 1 1 calc R U . . .
C2 C 0.52586(19) 0.90665(11) 0.49240(9) 0.0591(6) Uani 1 1 d . . . . .
H2A H 0.553976 0.947422 0.473186 0.089 Uiso 1 1 calc R U . . .
H2B H 0.567617 0.900134 0.530742 0.089 Uiso 1 1 calc R U . . .
H2C H 0.454272 0.917780 0.495311 0.089 Uiso 1 1 calc R U . . .
C8 C 0.22117(15) 0.86638(12) 0.34643(10) 0.0597(6) Uani 1 1 d . . . . .
H8A H 0.243679 0.898739 0.318302 0.089 Uiso 1 1 calc R U . . .
H8B H 0.156367 0.885092 0.355398 0.089 Uiso 1 1 calc R U . . .
H8C H 0.210216 0.816481 0.330734 0.089 Uiso 1 1 calc R U . . .
C6 C 0.58165(18) 0.91252(12) 0.32788(9) 0.0589(6) Uani 1 1 d . . . . .
H6A H 0.626910 0.929334 0.363047 0.088 Uiso 1 1 calc R U . . .
H6B H 0.588562 0.945726 0.296454 0.088 Uiso 1 1 calc R U . . .
H6C H 0.601418 0.862488 0.318843 0.088 Uiso 1 1 calc R U . . .
C5 C 0.4394(2) 0.99101(11) 0.34992(12) 0.0693(6) Uani 1 1 d . . . . .
H5A H 0.366164 0.992253 0.352601 0.104 Uiso 1 1 calc R U . . .
H5B H 0.451311 1.024455 0.319597 0.104 Uiso 1 1 calc R U . . .
H5C H 0.481681 1.006572 0.386383 0.104 Uiso 1 1 calc R U . . .
C15 C 0.4297(2) 0.46882(12) 0.32991(11) 0.0737(7) Uani 1 1 d . . . . .
H15A H 0.493033 0.463537 0.358855 0.111 Uiso 1 1 calc R U . . .
H15B H 0.435835 0.439716 0.296141 0.111 Uiso 1 1 calc R U . . .
H15C H 0.370461 0.451210 0.345446 0.111 Uiso 1 1 calc R U . . .
O1 O 0.79700(9) 0.73626(9) 0.32854(5) 0.0510(3) Uani 1 1 d D . . . .
C20 C 0.9633(7) 0.7623(7) 0.3828(5) 0.052(2) Uani 0.481(9) 1 d D . P A 1
H20A H 0.992542 0.717986 0.404170 0.062 Uiso 0.481(9) 1 calc R U P A 1
H20B H 1.000436 0.806579 0.400313 0.062 Uiso 0.481(9) 1 calc R U P A 1
C21 C 0.9675(7) 0.7564(5) 0.3206(5) 0.0451(19) Uani 0.481(9) 1 d D . P A 1
H21A H 1.032501 0.732756 0.315046 0.054 Uiso 0.481(9) 1 calc R U P A 1
H21B H 0.961200 0.805400 0.302076 0.054 Uiso 0.481(9) 1 calc R U P A 1
C19 C 0.8510(5) 0.7683(4) 0.3809(3) 0.0443(14) Uani 0.481(9) 1 d D . P A 1
H19A H 0.832324 0.742196 0.413848 0.053 Uiso 0.481(9) 1 calc R U P A 1
H19B H 0.831245 0.820754 0.382847 0.053 Uiso 0.481(9) 1 calc R U P A 1
C22 C 0.8736(3) 0.7080(5) 0.2976(2) 0.0528(16) Uani 0.481(9) 1 d D . P A 1
H22A H 0.850753 0.714158 0.255851 0.063 Uiso 0.481(9) 1 calc R U P A 1
H22B H 0.888584 0.655275 0.306252 0.063 Uiso 0.481(9) 1 calc R U P A 1
C21A C 0.9707(7) 0.7300(6) 0.3219(4) 0.061(3) Uani 0.519(9) 1 d D . P A 2
H21C H 0.982913 0.676659 0.317435 0.073 Uiso 0.519(9) 1 calc R U P A 2
H21D H 1.026889 0.758425 0.309826 0.073 Uiso 0.519(9) 1 calc R U P A 2
C22A C 0.8651(3) 0.7532(4) 0.28921(15) 0.0452(14) Uani 0.519(9) 1 d D . P A 2
H22C H 0.863692 0.806489 0.280155 0.054 Uiso 0.519(9) 1 calc R U P A 2
H22D H 0.845596 0.724904 0.253297 0.054 Uiso 0.519(9) 1 calc R U P A 2
C20A C 0.9609(6) 0.7485(8) 0.3817(4) 0.084(4) Uani 0.519(9) 1 d D . P A 2
H20C H 1.010100 0.719117 0.409572 0.101 Uiso 0.519(9) 1 calc R U P A 2
H20D H 0.974521 0.801469 0.389642 0.101 Uiso 0.519(9) 1 calc R U P A 2
C19A C 0.8552(5) 0.7301(6) 0.3847(3) 0.076(3) Uani 0.519(9) 1 d D . P A 2
H19C H 0.851127 0.679305 0.399227 0.091 Uiso 0.519(9) 1 calc R U P A 2
H19D H 0.828355 0.764508 0.410619 0.091 Uiso 0.519(9) 1 calc R U P A 2


_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
As1 Si02 2.3214(4) . ?
As1 Si03 2.3228(4) . ?
As1 Na1 2.8875(6) 2_655 ?
As1 Na1 2.8762(6) . ?
Si02 C1 1.9067(15) . ?
Si02 C7 1.9076(17) . ?
Si02 C4 1.9199(17) . ?
Si03 C10 1.9026(15) . ?
Si03 C16 1.9100(15) . ?
Si03 C13 1.9181(16) . ?
Na1 Na1 3.5407(12) 2_655 ?
Na1 O1 2.2484(13) . ?
C10 H10 1.0000 . ?
C10 C11 1.529(2) . ?
C10 C12 1.532(2) . ?
C1 H1 1.0000 . ?
C1 C3 1.527(2) . ?
C1 C2 1.534(2) . ?
C16 H16 1.0000 . ?
C16 C17 1.530(2) . ?
C16 C18 1.530(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.531(2) . ?
C13 C15 1.536(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C7 H7 1.0000 . ?
C7 C9 1.526(3) . ?
C7 C8 1.528(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C4 H4 1.0000 . ?
C4 C6 1.530(3) . ?
C4 C5 1.530(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
O1 C19 1.436(6) . ?
O1 C22 1.455(5) . ?
O1 C22A 1.451(4) . ?
O1 C19A 1.415(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.500(10) . ?
C20 C19 1.475(10) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.531(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C21A C22A 1.518(9) . ?
C21A C20A 1.496(9) . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C20A C19A 1.447(9) . ?
C19A H19C 0.9900 . ?
C19A H19D 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
Si02 As1 Si03 118.490(15) . . ?
Si02 As1 Na1 123.171(18) . 2_655 ?
Si02 As1 Na1 108.156(18) . . ?
Si03 As1 Na1 113.423(18) . 2_655 ?
Si03 As1 Na1 106.998(18) . . ?
Na1 As1 Na1 75.802(19) . 2_655 ?
C1 Si02 As1 114.58(5) . . ?
C1 Si02 C7 106.29(8) . . ?
C1 Si02 C4 112.54(7) . . ?
C7 Si02 As1 115.22(6) . . ?
C7 Si02 C4 104.58(8) . . ?
C4 Si02 As1 103.32(6) . . ?
C10 Si03 As1 114.24(5) . . ?
C10 Si03 C16 105.41(7) . . ?
C10 Si03 C13 113.27(7) . . ?
C16 Si03 As1 116.58(5) . . ?
C16 Si03 C13 105.37(7) . . ?
C13 Si03 As1 101.84(6) . . ?
As1 Na1 As1 104.120(19) . 2_655 ?
As1 Na1 Na1 51.954(16) 2_655 2_655 ?
As1 Na1 Na1 52.243(16) . 2_655 ?
O1 Na1 As1 136.10(4) . . ?
O1 Na1 As1 119.08(4) . 2_655 ?
O1 Na1 Na1 170.10(5) . 2_655 ?
Si03 C10 H10 105.5 . . ?
C11 C10 Si03 114.55(11) . . ?
C11 C10 H10 105.5 . . ?
C11 C10 C12 109.72(13) . . ?
C12 C10 Si03 115.07(11) . . ?
C12 C10 H10 105.5 . . ?
Si02 C1 H1 106.2 . . ?
C3 C1 Si02 114.62(11) . . ?
C3 C1 H1 106.2 . . ?
C3 C1 C2 109.60(15) . . ?
C2 C1 Si02 113.44(12) . . ?
C2 C1 H1 106.2 . . ?
Si03 C16 H16 106.6 . . ?
C17 C16 Si03 113.15(11) . . ?
C17 C16 H16 106.6 . . ?
C18 C16 Si03 113.42(12) . . ?
C18 C16 H16 106.6 . . ?
C18 C16 C17 109.88(14) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si03 C13 H13 105.6 . . ?
C14 C13 Si03 115.48(12) . . ?
C14 C13 H13 105.6 . . ?
C14 C13 C15 108.61(15) . . ?
C15 C13 Si03 115.07(14) . . ?
C15 C13 H13 105.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si02 C7 H7 106.8 . . ?
C9 C7 Si02 113.77(12) . . ?
C9 C7 H7 106.8 . . ?
C9 C7 C8 110.14(16) . . ?
C8 C7 Si02 112.04(14) . . ?
C8 C7 H7 106.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si02 C4 H4 105.4 . . ?
C6 C4 Si02 114.90(14) . . ?
C6 C4 H4 105.4 . . ?
C6 C4 C5 108.88(16) . . ?
C5 C4 Si02 115.75(14) . . ?
C5 C4 H4 105.4 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C19 O1 Na1 132.2(3) . . ?
C19 O1 C22 108.0(3) . . ?
C22 O1 Na1 119.75(19) . . ?
C22A O1 Na1 116.34(16) . . ?
C19A O1 Na1 133.8(3) . . ?
C19A O1 C22A 109.9(3) . . ?
H20A C20 H20B 109.3 . . ?
C21 C20 H20A 111.4 . . ?
C21 C20 H20B 111.4 . . ?
C19 C20 H20A 111.4 . . ?
C19 C20 H20B 111.4 . . ?
C19 C20 C21 101.6(7) . . ?
C20 C21 H21A 111.3 . . ?
C20 C21 H21B 111.3 . . ?
C20 C21 C22 102.5(7) . . ?
H21A C21 H21B 109.2 . . ?
C22 C21 H21A 111.3 . . ?
C22 C21 H21B 111.3 . . ?
O1 C19 C20 108.9(5) . . ?
O1 C19 H19A 109.9 . . ?
O1 C19 H19B 109.9 . . ?
C20 C19 H19A 109.9 . . ?
C20 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
O1 C22 C21 101.9(5) . . ?
O1 C22 H22A 111.4 . . ?
O1 C22 H22B 111.4 . . ?
C21 C22 H22A 111.4 . . ?
C21 C22 H22B 111.4 . . ?
H22A C22 H22B 109.3 . . ?
H21C C21A H21D 109.4 . . ?
C22A C21A H21C 111.6 . . ?
C22A C21A H21D 111.6 . . ?
C20A C21A H21C 111.6 . . ?
C20A C21A H21D 111.6 . . ?
C20A C21A C22A 100.9(6) . . ?
O1 C22A C21A 103.2(5) . . ?
O1 C22A H22C 111.1 . . ?
O1 C22A H22D 111.1 . . ?
C21A C22A H22C 111.1 . . ?
C21A C22A H22D 111.1 . . ?
H22C C22A H22D 109.1 . . ?
C21A C20A H20C 110.8 . . ?
C21A C20A H20D 110.8 . . ?
H20C C20A H20D 108.8 . . ?
C19A C20A C21A 104.9(7) . . ?
C19A C20A H20C 110.8 . . ?
C19A C20A H20D 110.8 . . ?
O1 C19A C20A 106.6(5) . . ?
O1 C19A H19C 110.4 . . ?
O1 C19A H19D 110.4 . . ?
C20A C19A H19C 110.4 . . ?
C20A C19A H19D 110.4 . . ?
H19C C19A H19D 108.6 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Na1 O1 C19 C20 -177.4(6) . . . . ?
Na1 O1 C22 C21 153.5(5) . . . . ?
Na1 O1 C22A C21A -160.7(5) . . . . ?
Na1 O1 C19A C20A -175.6(6) . . . . ?
C20 C21 C22 O1 39.8(10) . . . . ?
C21 C20 C19 O1 23.7(10) . . . . ?
C19 O1 C22 C21 -25.5(7) . . . . ?
C19 C20 C21 C22 -38.5(11) . . . . ?
C22 O1 C19 C20 1.5(7) . . . . ?
C21A C20A C19A O1 -26.4(13) . . . . ?
C22A O1 C19A C20A 3.9(9) . . . . ?
C22A C21A C20A C19A 37.3(13) . . . . ?
C20A C21A C22A O1 -34.2(10) . . . . ?
C19A O1 C22A C21A 19.6(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_compound3
_database_code_depnum_ccdc_archive 'CCDC 2536752'
loop_
_audit_author_name
_audit_author_address
'Bin Li'
;Hunan Normal University
China
;
_audit_update_record             
;
2026-03-11 deposited with the CCDC.	2026-05-20 downloaded from the CCDC.
;
_audit_creation_date             2026-03-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C33 H65 As N2 Si3, C33 H66 As N2 Si3, 2(B C24 F20), H'
_chemical_formula_sum            'C114 H132 As2 B2 F40 N4 Si6'
_chemical_formula_weight         2658.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8541(3)
_cell_length_b                   21.8293(6)
_cell_length_c                   23.7012(6)
_cell_angle_alpha                87.5220(10)
_cell_angle_beta                 89.0510(10)
_cell_angle_gamma                88.9880(10)
_cell_volume                     6125.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9527
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      68.138
_cell_measurement_theta_min      2.696
_shelx_estimated_absorpt_T_max   0.898
_shelx_estimated_absorpt_T_min   0.734
_exptl_absorpt_coefficient_mu    2.202
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1503 before and 0.0865 after correction.
The Ratio of minimum to maximum transmission is 0.7763.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2728
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            150189
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.397
_diffrn_reflns_theta_min         1.866
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APX-II'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19860
_reflns_number_total             22416
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2025/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1605
_refine_ls_number_reflns         22416
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0641P)²+4.5736P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1210
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C59-C58
 1.54 with sigma of 0.01
 C59A-C58 = C59-C58
 1.54 with sigma of 0.02
 C59A-C58
 1.52 with sigma of 0.01
 Si5-Si4 \\sim Si5-Si2A
 with sigma of 0.02
 N4-Si4 \\sim N4-Si2A
 with sigma of 0.02
 N3-Si4 \\sim N3-Si2A
 with sigma of 0.02
 C34-Si4 \\sim C34-Si2A
 with sigma of 0.02
 As2-Si4 \\sim As2-Si2A
 with sigma of 0.02
 Si6-As2 \\sim Si6-As2A
 with sigma of 0.02
 As2-Si4 \\sim As2A-Si4
 with sigma of 0.02
 As2-Si2A \\sim As2A-Si2A
 with sigma of 0.02
 Si6-C61 \\sim Si7-C61
 with sigma of 0.02
 Si6-C64 \\sim Si7-C64
 with sigma of 0.02
 Si6-C58 \\sim Si7-C58
 with sigma of 0.02
 Si6-As2 \\sim Si7-As2
 with sigma of 0.02
 Si5-C49 \\sim Si5A-C49
 with sigma of 0.02
 Si5-C52 \\sim Si5A-C52
 with sigma of 0.02
 Si5-C55 \\sim Si5A-C55
 with sigma of 0.02
 Si5-Si4 \\sim Si5A-Si4
 with sigma of 0.02
 Si5-As2A \\sim Si5A-As2A
 with sigma of 0.02
 As2A-H2 \\sim As2-H2
 with sigma of 0.02
 C58-C59 \\sim C58-C59A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Si2A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Si2A) \\sim Ueq, Uanis(Si7) \\sim Ueq: with sigma of 0.004 and sigma for
terminal atoms of 0.008
Uanis(Si6) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(Si5) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(Si5A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Si7) \\sim Ueq, Uanis(Si5A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(Si7) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C59A) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
4. Others
 Sof(H49A)=Sof(H52A)=Sof(H55A)=Sof(H61A)=Sof(H64A)=Sof(H58A)=Sof(Si2A)=
 Sof(As2A)=Sof(Si7)=Sof(Si5A)=1-FVAR(1)
 Sof(Si5)=Sof(Si6)=Sof(H49)=Sof(H52)=Sof(H55)=Sof(H61)=Sof(H64)=Sof(H58)=
 Sof(As2)=Sof(Si4)=FVAR(1)
 Sof(C59A)=Sof(H59D)=Sof(H59E)=Sof(H59F)=1-FVAR(2)
 Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C31(H31), C16(H16), C22(H22), C19(H19), C28(H28), C49(H49), C49(H49A),
 C52(H52), C52(H52A), C55(H55), C55(H55A), C61(H61), C61(H61A), C25(H25),
 C64(H64), C64(H64A), C58(H58), C58(H58A)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C36(H36), C40(H40), C7(H7), C4(H4), C39(H39), C37(H37), C5(H5),
 C6(H6), C38(H38)
5.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C9(H9A,H9B,H9C), C48(H48A,H48B,H48C), C10(H10A,H10B,
 H10C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C54(H54A,H54B,H54C), C13(H13A,
 H13B,H13C), C24(H24A,H24B,H24C), C17(H17A,H17B,H17C), C21(H21A,H21B,H21C),
 C20(H20A,H,H20B), C23(H23A,H23B,H23C), C43(H43A,H43B,H43C), C33(H33A,H33B,
 H33C), C14(H14A,H14B,H14C), C50(H50A,H50B,H50C), C62(H62A,H62B,H62C), C29(H29A,
 H29B,H29C), C30(H30A,H30B,H30C), C51(H51A,H51B,H51C), C32(H32A,H32B,H32C),
 C57(H57A,H57B,H57C), C18(H18A,H18B,H18C), C56(H56A,H56B,H56C), C53(H53A,H53B,
 H53C), C42(H42A,H42B,H42C), C26(H26A,H26B,H26C), C15(H15A,H15B,H15C), C27(H27A,
 H27B,H27C), C44(H44A,H44B,H44C), C60(H60A,H60B,H60C), C63(H63A,H63B,H63C),
 C66(H66A,H66B,H66C), C65(H65A,H65B,H65C), C59(H59A,H59B,H59C), C59A(H59D,H59E,
 H59F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
As1 As 1.14143(2) -0.02810(2) 0.81992(2) 0.02843(7) Uani 1 1 d . . . . .
Si1 Si 1.17157(5) 0.00401(3) 0.72640(2) 0.02249(12) Uani 1 1 d . . . . .
Si2 Si 1.35305(5) -0.03691(3) 0.69724(2) 0.02776(13) Uani 1 1 d . . . . .
Si3 Si 0.95734(5) -0.05327(3) 0.85519(3) 0.02869(13) Uani 1 1 d . . . . .
Si5 Si -0.36648(8) 0.56312(4) 0.81287(3) 0.02935(17) Uani 0.8861(10) 1 d D U P
A 1
Si6 Si 0.02291(7) 0.60770(5) 0.65425(4) 0.0353(2) Uani 0.8861(10) 1 d D U P A 1
F6 F 0.28170(11) 0.17610(6) 0.93699(6) 0.0332(3) Uani 1 1 d . . . . .
F25 F 0.33956(12) 0.18025(6) 0.52443(6) 0.0357(3) Uani 1 1 d . . . . .
F16 F 0.40903(12) 0.23493(7) 0.84566(6) 0.0380(3) Uani 1 1 d . . . . .
F1 F 0.46978(12) 0.34782(6) 0.88709(6) 0.0391(3) Uani 1 1 d . . . . .
F10 F 0.66654(12) 0.11943(6) 0.96188(7) 0.0410(3) Uani 1 1 d . . . . .
F5 F 0.34694(13) 0.21721(7) 1.04000(6) 0.0388(3) Uani 1 1 d . . . . .
F15 F 0.65898(13) 0.33349(6) 0.95734(6) 0.0426(4) Uani 1 1 d . . . . .
F21 F 0.46160(14) 0.31415(7) 0.37348(6) 0.0429(4) Uani 1 1 d . . . . .
F40 F 0.51218(12) 0.19073(7) 0.60162(6) 0.0408(3) Uani 1 1 d . . . . .
F7 F 0.23404(13) 0.06060(7) 0.92415(6) 0.0431(4) Uani 1 1 d . . . . .
F9 F 0.61698(15) 0.00403(6) 0.94285(7) 0.0469(4) Uani 1 1 d . . . . .
F11 F 0.55763(14) 0.15529(6) 1.06627(6) 0.0419(3) Uani 1 1 d . . . . .
F20 F 0.77430(12) 0.22517(7) 0.92480(7) 0.0429(3) Uani 1 1 d . . . . .
F8 F 0.39897(16) -0.02795(6) 0.92560(7) 0.0493(4) Uani 1 1 d . . . . .
F36 F 0.66334(13) 0.26149(7) 0.42448(6) 0.0436(4) Uani 1 1 d . . . . .
F35 F 0.22507(12) 0.29488(8) 0.52242(7) 0.0455(4) Uani 1 1 d . . . . .
F22 F 0.34483(15) 0.25079(7) 0.30312(6) 0.0470(4) Uani 1 1 d . . . . .
F31 F 0.57905(13) 0.31563(8) 0.60856(7) 0.0472(4) Uani 1 1 d . . . . .
F30 F 0.71459(14) 0.33982(8) 0.51381(8) 0.0525(4) Uani 1 1 d . . . . .
F24 F 0.22851(15) 0.11587(8) 0.45178(7) 0.0512(4) Uani 1 1 d . . . . .
F2 F 0.30512(16) 0.42657(7) 0.91157(8) 0.0567(5) Uani 1 1 d . . . . .
F23 F 0.23050(15) 0.14988(9) 0.33913(7) 0.0545(4) Uani 1 1 d . . . . .
F19 F 0.86235(14) 0.20984(8) 0.82346(9) 0.0588(5) Uani 1 1 d . . . . .
F26 F 0.34330(16) 0.38268(7) 0.45000(7) 0.0513(4) Uani 1 1 d . . . . .
F33 F 0.24478(17) 0.35264(8) 0.70944(7) 0.0593(5) Uani 1 1 d . . . . .
F34 F 0.12345(14) 0.32642(9) 0.61727(8) 0.0596(5) Uani 1 1 d . . . . .
F17 F 0.50150(16) 0.21663(9) 0.74429(7) 0.0590(5) Uani 1 1 d . . . . .
F12 F 0.68251(18) 0.19152(9) 1.14983(7) 0.0613(5) Uani 1 1 d . . . . .
F32 F 0.47361(17) 0.34950(9) 0.70273(7) 0.0593(5) Uani 1 1 d . . . . .
F39 F 0.66023(16) 0.09955(8) 0.60338(8) 0.0596(5) Uani 1 1 d . . . . .
F4 F 0.17196(15) 0.29271(9) 1.05739(7) 0.0593(5) Uani 1 1 d . . . . .
F37 F 0.81736(14) 0.17167(9) 0.43030(7) 0.0579(5) Uani 1 1 d . . . . .
F18 F 0.72855(19) 0.20261(9) 0.73201(8) 0.0688(6) Uani 1 1 d . . . . .
F38 F 0.81503(16) 0.08719(9) 0.51866(9) 0.0652(5) Uani 1 1 d . . . . .
F14 F 0.78494(18) 0.36822(9) 1.04143(9) 0.0698(6) Uani 1 1 d . . . . .
F3 F 0.15194(17) 0.40011(9) 0.99471(9) 0.0678(6) Uani 1 1 d . . . . .
N1 N 1.06573(15) 0.01551(8) 0.67198(7) 0.0238(4) Uani 1 1 d . . . . .
F29 F 0.76851(19) 0.45446(9) 0.48597(10) 0.0752(6) Uani 1 1 d . . . . .
N2 N 1.14754(16) 0.08640(8) 0.71493(8) 0.0265(4) Uani 1 1 d . . . . .
F27 F 0.4052(2) 0.49517(8) 0.41580(8) 0.0738(6) Uani 1 1 d . . . . .
N4 N -0.07225(17) 0.51071(8) 0.82091(8) 0.0300(4) Uani 1 1 d D . . . .
F28 F 0.6201(2) 0.53231(8) 0.43183(9) 0.0850(8) Uani 1 1 d . . . . .
F13 F 0.7971(2) 0.29797(11) 1.13992(9) 0.0783(6) Uani 1 1 d . . . . .
N3 N -0.15759(19) 0.45101(9) 0.76680(9) 0.0360(5) Uani 1 1 d D . . . .
C34 C -0.0805(2) 0.45164(10) 0.80760(10) 0.0292(5) Uani 1 1 d D . . . .
C1 C 1.07513(18) 0.07661(10) 0.67363(9) 0.0248(4) Uani 1 1 d . . . . .
C74 C 0.3694(2) 0.13584(10) 0.94148(9) 0.0287(5) Uani 1 1 d . . . . .
C73 C 0.47751(19) 0.15498(10) 0.95250(9) 0.0266(4) Uani 1 1 d . . . . .
C2 C 1.0199(2) 0.12476(10) 0.63643(9) 0.0292(5) Uani 1 1 d . . . . .
C35 C -0.0185(2) 0.39819(10) 0.83383(10) 0.0294(5) Uani 1 1 d . . . . .
C67 C 0.41624(19) 0.27697(10) 0.96147(10) 0.0285(5) Uani 1 1 d . . . . .
C109 C 0.58055(19) 0.23292(10) 0.51298(10) 0.0290(5) Uani 1 1 d . . . . .
C8 C 0.99469(18) -0.02152(10) 0.63528(9) 0.0255(4) Uani 1 1 d . . . . .
C85 C 0.5855(2) 0.23112(10) 0.89105(10) 0.0290(5) Uani 1 1 d . . . . .
C76 C 0.4245(2) 0.03074(10) 0.93388(10) 0.0359(6) Uani 1 1 d . . . . .
C91 C 0.4049(2) 0.25246(10) 0.45423(10) 0.0296(5) Uani 1 1 d . . . . .
C11 C 1.0231(2) -0.08833(11) 0.65128(10) 0.0305(5) Uani 1 1 d . . . . .
H11A H 1.008269 -0.096145 0.691730 0.046 Uiso 1 1 calc R U . . .
H11B H 1.102915 -0.096702 0.642808 0.046 Uiso 1 1 calc R U . . .
H11C H 0.976265 -0.115093 0.629588 0.046 Uiso 1 1 calc R U . . .
C103 C 0.4085(2) 0.30170(10) 0.56044(10) 0.0296(5) Uani 1 1 d . . . . .
C9 C 0.87004(19) -0.00791(11) 0.64721(10) 0.0316(5) Uani 1 1 d . . . . .
H9A H 0.823754 -0.033745 0.624327 0.047 Uiso 1 1 calc R U . . .
H9B H 0.853219 0.035370 0.637630 0.047 Uiso 1 1 calc R U . . .
H9C H 0.853104 -0.016633 0.687339 0.047 Uiso 1 1 calc R U . . .
C78 C 0.5575(2) 0.10714(10) 0.95296(10) 0.0311(5) Uani 1 1 d . . . . .
C3 C 0.9171(2) 0.15109(11) 0.65283(10) 0.0333(5) Uani 1 1 d . . . . .
H3 H 0.878409 0.135771 0.685778 0.040 Uiso 1 1 calc R U . . .
C75 C 0.3416(2) 0.07535(11) 0.93323(9) 0.0326(5) Uani 1 1 d . . . . .
C36 C -0.0685(2) 0.36326(12) 0.87774(11) 0.0381(6) Uani 1 1 d . . . . .
H36 H -0.141861 0.373531 0.891424 0.046 Uiso 1 1 calc R U . . .
C79 C 0.6027(2) 0.24168(10) 1.00633(10) 0.0305(5) Uani 1 1 d . . . . .
C72 C 0.3385(2) 0.26781(11) 1.00563(10) 0.0332(5) Uani 1 1 d . . . . .
C45 C -0.0017(2) 0.53854(10) 0.86441(9) 0.0287(5) Uani 1 1 d . . . . .
C86 C 0.5232(2) 0.22899(11) 0.84247(11) 0.0328(5) Uani 1 1 d . . . . .
C114 C 0.5845(2) 0.18891(11) 0.55707(11) 0.0327(5) Uani 1 1 d . . . . .
C40 C 0.0888(2) 0.38270(11) 0.81431(10) 0.0359(5) Uani 1 1 d . . . . .
H40 H 0.123192 0.406627 0.784563 0.043 Uiso 1 1 calc R U . . .
C68 C 0.4010(2) 0.33183(11) 0.93101(10) 0.0321(5) Uani 1 1 d . . . . .
C92 C 0.4040(2) 0.26640(11) 0.39659(10) 0.0331(5) Uani 1 1 d . . . . .
C77 C 0.5336(2) 0.04690(11) 0.94313(10) 0.0346(5) Uani 1 1 d . . . . .
C48 C 0.1233(2) 0.53253(12) 0.84985(11) 0.0360(5) Uani 1 1 d . . . . .
H48A H 0.146125 0.489129 0.851874 0.054 Uiso 1 1 calc R U . . .
H48B H 0.166989 0.554897 0.876769 0.054 Uiso 1 1 calc R U . . .
H48C H 0.137355 0.549681 0.811540 0.054 Uiso 1 1 calc R U . . .
C95 C 0.2860(2) 0.16550(12) 0.43283(11) 0.0367(5) Uani 1 1 d . . . . .
C108 C 0.2924(2) 0.30705(11) 0.56589(10) 0.0352(5) Uani 1 1 d . . . . .
C96 C 0.3441(2) 0.20025(11) 0.46973(10) 0.0306(5) Uani 1 1 d . . . . .
C10 C 1.0230(2) -0.00823(13) 0.57289(10) 0.0361(5) Uani 1 1 d . . . . .
H10A H 1.104107 -0.014707 0.566307 0.054 Uiso 1 1 calc R U . . .
H10B H 1.002365 0.034391 0.562473 0.054 Uiso 1 1 calc R U . . .
H10C H 0.980759 -0.035833 0.549851 0.054 Uiso 1 1 calc R U . . .
C31 C 0.8796(2) -0.10531(12) 0.80802(11) 0.0376(5) Uani 1 1 d . . . . .
H31 H 0.880927 -0.084805 0.769468 0.045 Uiso 1 1 calc R U . . .
C46 C -0.0369(2) 0.60611(11) 0.86370(11) 0.0341(5) Uani 1 1 d . . . . .
H46A H -0.025397 0.624470 0.825618 0.051 Uiso 1 1 calc R U . . .
H46B H 0.008791 0.627509 0.890462 0.051 Uiso 1 1 calc R U . . .
H46C H -0.116826 0.609773 0.874550 0.051 Uiso 1 1 calc R U . . .
C16 C 1.3642(2) -0.11675(12) 0.73175(10) 0.0349(5) Uani 1 1 d . . . . .
H16 H 1.348018 -0.111850 0.772860 0.042 Uiso 1 1 calc R U . . .
C89 C 0.7496(2) 0.21498(12) 0.82941(13) 0.0434(6) Uani 1 1 d . . . . .
C80 C 0.6628(2) 0.29602(11) 1.00413(11) 0.0357(5) Uani 1 1 d . . . . .
C69 C 0.3149(2) 0.37388(11) 0.94252(12) 0.0409(6) Uani 1 1 d . . . . .
C7 C 1.0744(2) 0.14617(13) 0.58777(11) 0.0397(6) Uani 1 1 d . . . . .
H7 H 1.143843 0.127853 0.576262 0.048 Uiso 1 1 calc R U . . .
C90 C 0.7009(2) 0.22425(11) 0.88172(11) 0.0346(5) Uani 1 1 d . . . . .
C47 C -0.0250(2) 0.50900(12) 0.92317(10) 0.0365(5) Uani 1 1 d . . . . .
H47A H -0.106315 0.510460 0.931376 0.055 Uiso 1 1 calc R U . . .
H47B H 0.014729 0.531429 0.951519 0.055 Uiso 1 1 calc R U . . .
H47C H 0.001577 0.466209 0.924209 0.055 Uiso 1 1 calc R U . . .
C110 C 0.6612(2) 0.22344(11) 0.47095(10) 0.0332(5) Uani 1 1 d . . . . .
C113 C 0.6609(2) 0.14010(12) 0.55921(12) 0.0406(6) Uani 1 1 d . . . . .
C84 C 0.6122(2) 0.20815(11) 1.05694(11) 0.0348(5) Uani 1 1 d . . . . .
C4 C 0.8718(2) 0.19967(12) 0.62076(11) 0.0410(6) Uani 1 1 d . . . . .
H4 H 0.802262 0.218107 0.631998 0.049 Uiso 1 1 calc R U . . .
C93 C 0.3450(2) 0.23321(12) 0.35820(10) 0.0367(6) Uani 1 1 d . . . . .
C111 C 0.7400(2) 0.17618(13) 0.47225(11) 0.0403(6) Uani 1 1 d . . . . .
C104 C 0.4654(2) 0.31740(11) 0.60851(11) 0.0359(5) Uani 1 1 d . . . . .
C107 C 0.2365(2) 0.32401(12) 0.61471(12) 0.0414(6) Uani 1 1 d . . . . .
C97 C 0.5272(2) 0.35370(11) 0.48106(10) 0.0354(5) Uani 1 1 d . . . . .
C22 C 1.3546(2) -0.03528(12) 0.61703(10) 0.0341(5) Uani 1 1 d . . . . .
H22 H 1.282690 -0.054333 0.605851 0.041 Uiso 1 1 calc R U . . .
C19 C 1.4630(2) 0.01419(13) 0.72750(10) 0.0378(6) Uani 1 1 d . . . . .
H19 H 1.437147 0.057488 0.719395 0.045 Uiso 1 1 calc R U . . .
C28 C 0.8765(2) 0.02134(12) 0.86193(11) 0.0387(6) Uani 1 1 d . . . . .
H28 H 0.802577 0.010950 0.880613 0.046 Uiso 1 1 calc R U . . .
C87 C 0.5680(3) 0.21883(12) 0.78954(11) 0.0416(6) Uani 1 1 d . . . . .
C12 C 1.1916(2) 0.14528(11) 0.73468(11) 0.0365(5) Uani 1 1 d . . . . .
C39 C 0.1456(2) 0.33224(12) 0.83827(12) 0.0439(7) Uani 1 1 d . . . . .
H39 H 0.218852 0.321551 0.824640 0.053 Uiso 1 1 calc R U . . .
C94 C 0.2865(2) 0.18250(13) 0.37632(11) 0.0393(6) Uani 1 1 d . . . . .
C37 C -0.0091(3) 0.31302(12) 0.90125(13) 0.0471(7) Uani 1 1 d . . . . .
H37 H -0.042243 0.289061 0.931338 0.056 Uiso 1 1 calc R U . . .
C54 C -0.4941(2) 0.54372(16) 0.71282(12) 0.0500(7) Uani 1 1 d . . . . .
H54A H -0.533454 0.583510 0.714168 0.075 Uiso 1 1 calc R U . . .
H54B H -0.540089 0.515239 0.692556 0.075 Uiso 1 1 calc R U . . .
H54C H -0.421297 0.548893 0.693188 0.075 Uiso 1 1 calc R U . . .
C88 C 0.6827(3) 0.21122(12) 0.78364(12) 0.0469(7) Uani 1 1 d . . . . .
C13 C 1.2522(3) 0.12945(13) 0.78956(12) 0.0482(7) Uani 1 1 d . . . . .
H13A H 1.198150 0.112962 0.817771 0.072 Uiso 1 1 calc R U . . .
H13B H 1.285951 0.166491 0.803433 0.072 Uiso 1 1 calc R U . . .
H13C H 1.311620 0.098710 0.782867 0.072 Uiso 1 1 calc R U . . .
C98 C 0.4502(3) 0.39727(12) 0.45703(11) 0.0448(7) Uani 1 1 d . . . . .
C49 C -0.3617(2) 0.54433(13) 0.89114(11) 0.0392(6) Uani 1 1 d D . . . .
H49 H -0.291299 0.563153 0.904632 0.047 Uiso 0.8861(10) 1 calc R U P A 1
H49A H -0.290195 0.564808 0.900840 0.047 Uiso 0.1139(10) 1 calc R U P A 2
C83 C 0.6766(3) 0.22634(13) 1.10158(12) 0.0448(6) Uani 1 1 d . . . . .
C106 C 0.2978(3) 0.33778(12) 0.66090(11) 0.0423(6) Uani 1 1 d . . . . .
C5 C 0.9272(3) 0.22142(13) 0.57256(12) 0.0473(7) Uani 1 1 d . . . . .
H5 H 0.896125 0.255058 0.550889 0.057 Uiso 1 1 calc R U . . .
C102 C 0.6329(3) 0.37577(12) 0.48942(12) 0.0438(6) Uani 1 1 d . . . . .
C70 C 0.2382(2) 0.36069(13) 0.98489(12) 0.0454(7) Uani 1 1 d . . . . .
C105 C 0.4128(3) 0.33497(12) 0.65771(11) 0.0409(6) Uani 1 1 d . . . . .
C52 C -0.4747(2) 0.51793(14) 0.77313(12) 0.0421(6) Uani 1 1 d D . . . .
H52 H -0.440335 0.476152 0.769025 0.051 Uiso 0.8861(10) 1 calc R U P A 1
H52A H -0.426974 0.479672 0.773543 0.051 Uiso 0.1139(10) 1 calc R U P A 2
B1 B 0.5204(2) 0.22667(11) 0.95340(11) 0.0266(5) Uani 1 1 d . . . . .
C71 C 0.2489(2) 0.30701(13) 1.01660(11) 0.0425(6) Uani 1 1 d . . . . .
C24 C 1.4504(2) -0.07275(16) 0.59011(12) 0.0478(7) Uani 1 1 d . . . . .
H24A H 1.523243 -0.057414 0.601780 0.072 Uiso 1 1 calc R U . . .
H24B H 1.445292 -0.068801 0.548880 0.072 Uiso 1 1 calc R U . . .
H24C H 1.443846 -0.115986 0.602466 0.072 Uiso 1 1 calc R U . . .
C55 C -0.3886(2) 0.64807(13) 0.79501(12) 0.0443(6) Uani 1 1 d D . . . .
H55 H -0.376823 0.653807 0.753256 0.053 Uiso 0.8861(10) 1 calc R U P A 1
H55A H -0.376204 0.652183 0.753195 0.053 Uiso 0.1139(10) 1 calc R U P A 2
C61 C 0.1091(2) 0.64592(13) 0.70901(12) 0.0441(6) Uani 1 1 d D . . . .
H61 H 0.114965 0.616444 0.742361 0.053 Uiso 0.8861(10) 1 calc R U P A 1
H61A H 0.124685 0.622869 0.745505 0.053 Uiso 0.1139(10) 1 calc R U P A 2
C81 C 0.7280(3) 0.31531(13) 1.04748(13) 0.0480(7) Uani 1 1 d . . . . .
C112 C 0.7388(2) 0.13403(13) 0.51641(13) 0.0455(7) Uani 1 1 d . . . . .
C17 C 1.2787(3) -0.16212(13) 0.71228(13) 0.0458(6) Uani 1 1 d . . . . .
H17A H 1.202168 -0.146318 0.719632 0.069 Uiso 1 1 calc R U . . .
H17B H 1.289515 -0.201586 0.732949 0.069 Uiso 1 1 calc R U . . .
H17C H 1.289150 -0.167700 0.671711 0.069 Uiso 1 1 calc R U . . .
C21 C 1.5817(2) 0.00777(18) 0.70053(13) 0.0545(8) Uani 1 1 d . . . . .
H21A H 1.612745 -0.033248 0.709881 0.082 Uiso 1 1 calc R U . . .
H21B H 1.631045 0.038728 0.715135 0.082 Uiso 1 1 calc R U . . .
H21C H 1.576590 0.013732 0.659422 0.082 Uiso 1 1 calc R U . . .
C20 C 1.4712(2) 0.00567(15) 0.79197(11) 0.0462(7) Uani 1 1 d . . . . .
H20A H 1.395650 0.009019 0.809088 0.069 Uiso 1 1 calc R U . . .
H H 1.519248 0.037432 0.806268 0.069 Uiso 1 1 calc R U . . .
H20B H 1.503974 -0.034870 0.801694 0.069 Uiso 1 1 calc R U . . .
C6 C 1.0275(3) 0.19441(14) 0.55578(12) 0.0498(7) Uani 1 1 d . . . . .
H6 H 1.064638 0.208967 0.522118 0.060 Uiso 1 1 calc R U . . .
C100 C 0.5882(4) 0.47481(13) 0.44805(13) 0.0587(9) Uani 1 1 d . . . . .
C25 C 0.9925(2) -0.08696(15) 0.92797(11) 0.0450(6) Uani 1 1 d . . . . .
H25 H 1.019585 -0.051746 0.949418 0.054 Uiso 1 1 calc R U . . .
C38 C 0.0970(3) 0.29766(12) 0.88147(13) 0.0479(7) Uani 1 1 d . . . . .
H38 H 0.136438 0.263161 0.897704 0.057 Uiso 1 1 calc R U . . .
C23 C 1.3518(2) 0.03053(14) 0.59180(11) 0.0453(6) Uani 1 1 d . . . . .
H23A H 1.287422 0.052961 0.607822 0.068 Uiso 1 1 calc R U . . .
H23B H 1.344409 0.029771 0.550721 0.068 Uiso 1 1 calc R U . . .
H23C H 1.421910 0.050946 0.600731 0.068 Uiso 1 1 calc R U . . .
C82 C 0.7348(3) 0.27991(15) 1.09681(13) 0.0516(7) Uani 1 1 d . . . . .
C43 C -0.2630(3) 0.42589(14) 0.68428(14) 0.0542(8) Uani 1 1 d . . . . .
H43A H -0.325974 0.452279 0.696131 0.081 Uiso 1 1 calc R U . . .
H43B H -0.291652 0.392832 0.662100 0.081 Uiso 1 1 calc R U . . .
H43C H -0.209392 0.450225 0.661183 0.081 Uiso 1 1 calc R U . . .
C33 C 0.9349(3) -0.16833(13) 0.80187(15) 0.0525(7) Uani 1 1 d . . . . .
H33A H 1.014355 -0.163493 0.790808 0.079 Uiso 1 1 calc R U . . .
H33B H 0.895947 -0.190204 0.772866 0.079 Uiso 1 1 calc R U . . .
H33C H 0.929849 -0.191794 0.837997 0.079 Uiso 1 1 calc R U . . .
C14 C 1.2749(3) 0.17225(15) 0.69078(14) 0.0556(8) Uani 1 1 d . . . . .
H14A H 1.334730 0.141972 0.683408 0.083 Uiso 1 1 calc R U . . .
H14B H 1.308085 0.209194 0.705110 0.083 Uiso 1 1 calc R U . . .
H14C H 1.235120 0.182864 0.655667 0.083 Uiso 1 1 calc R U . . .
B2 B 0.4802(2) 0.28593(12) 0.50238(11) 0.0291(5) Uani 1 1 d . . . . .
C50 C -0.4578(3) 0.56943(17) 0.92757(13) 0.0559(8) Uani 1 1 d . . . . .
H50A H -0.458873 0.614339 0.924218 0.084 Uiso 1 1 calc R U . . .
H50B H -0.446545 0.556026 0.967098 0.084 Uiso 1 1 calc R U . . .
H50C H -0.529821 0.554036 0.914774 0.084 Uiso 1 1 calc R U . . .
C41 C -0.2032(3) 0.39823(12) 0.73667(14) 0.0540(8) Uani 1 1 d . . . . .
C101 C 0.6646(3) 0.43580(14) 0.47397(13) 0.0540(8) Uani 1 1 d . . . . .
C62 C 0.0579(3) 0.70582(14) 0.73042(14) 0.0547(8) Uani 1 1 d . . . . .
H62A H 0.060422 0.737692 0.700034 0.082 Uiso 1 1 calc R U . . .
H62B H 0.101132 0.718837 0.762541 0.082 Uiso 1 1 calc R U . . .
H62C H -0.020685 0.699172 0.742351 0.082 Uiso 1 1 calc R U . . .
C29 C 0.8491(3) 0.05174(14) 0.80422(13) 0.0515(7) Uani 1 1 d . . . . .
H29A H 0.803390 0.088947 0.809475 0.077 Uiso 1 1 calc R U . . .
H29B H 0.807059 0.023206 0.782060 0.077 Uiso 1 1 calc R U . . .
H29C H 0.919486 0.062509 0.784178 0.077 Uiso 1 1 calc R U . . .
C99 C 0.4806(3) 0.45589(13) 0.43952(12) 0.0528(8) Uani 1 1 d . . . . .
C30 C 0.9334(3) 0.06662(16) 0.89938(15) 0.0602(9) Uani 1 1 d . . . . .
H30A H 1.005589 0.078968 0.882103 0.090 Uiso 1 1 calc R U . . .
H30B H 0.946564 0.047017 0.936723 0.090 Uiso 1 1 calc R U . . .
H30C H 0.884401 0.102876 0.903311 0.090 Uiso 1 1 calc R U . . .
C51 C -0.3477(3) 0.47473(14) 0.90339(14) 0.0528(7) Uani 1 1 d . . . . .
H51A H -0.417757 0.454292 0.894474 0.079 Uiso 1 1 calc R U . . .
H51B H -0.330755 0.466854 0.943408 0.079 Uiso 1 1 calc R U . . .
H51C H -0.285703 0.458791 0.880093 0.079 Uiso 1 1 calc R U . . .
C32 C 0.7548(2) -0.11240(16) 0.82472(15) 0.0549(8) Uani 1 1 d . . . . .
H32A H 0.748870 -0.133181 0.862107 0.082 Uiso 1 1 calc R U . . .
H32B H 0.717415 -0.136734 0.796940 0.082 Uiso 1 1 calc R U . . .
H32C H 0.718392 -0.071797 0.825772 0.082 Uiso 1 1 calc R U . . .
C57 C -0.3043(3) 0.68923(14) 0.82236(14) 0.0544(8) Uani 1 1 d . . . . .
H57A H -0.313719 0.685699 0.863518 0.082 Uiso 1 1 calc R U . . .
H57B H -0.317629 0.731901 0.809264 0.082 Uiso 1 1 calc R U . . .
H57C H -0.227352 0.676511 0.811840 0.082 Uiso 1 1 calc R U . . .
C18 C 1.4834(3) -0.14514(16) 0.72803(15) 0.0574(8) Uani 1 1 d . . . . .
H18A H 1.502343 -0.152894 0.688547 0.086 Uiso 1 1 calc R U . . .
H18B H 1.486048 -0.183866 0.750517 0.086 Uiso 1 1 calc R U . . .
H18C H 1.537841 -0.116772 0.742664 0.086 Uiso 1 1 calc R U . . .
C56 C -0.5089(3) 0.66938(17) 0.80756(15) 0.0610(9) Uani 1 1 d . . . . .
H56A H -0.561893 0.641119 0.791598 0.092 Uiso 1 1 calc R U . . .
H56B H -0.521206 0.710674 0.790659 0.092 Uiso 1 1 calc R U . . .
H56C H -0.521081 0.670091 0.848530 0.092 Uiso 1 1 calc R U . . .
C53 C -0.5873(3) 0.5078(2) 0.80421(16) 0.0809(13) Uani 1 1 d . . . . .
H53A H -0.626587 0.547306 0.808052 0.121 Uiso 1 1 calc R U . . .
H53B H -0.573504 0.488886 0.841769 0.121 Uiso 1 1 calc R U . . .
H53C H -0.633849 0.480736 0.782723 0.121 Uiso 1 1 calc R U . . .
C42 C -0.2887(4) 0.36498(15) 0.77555(17) 0.0741(12) Uani 1 1 d . . . . .
H42A H -0.249721 0.346082 0.808215 0.111 Uiso 1 1 calc R U . . .
H42B H -0.325323 0.333124 0.754839 0.111 Uiso 1 1 calc R U . . .
H42C H -0.345776 0.394430 0.788509 0.111 Uiso 1 1 calc R U . . .
C64 C 0.0976(3) 0.53301(16) 0.63655(14) 0.0636(9) Uani 1 1 d D . . . .
H64 H 0.165272 0.544673 0.612972 0.076 Uiso 0.8861(10) 1 calc R U P A 1
H64A H 0.160534 0.552083 0.613728 0.076 Uiso 0.1139(10) 1 calc R U P A 2
C26 C 0.8881(3) -0.1093(2) 0.95981(14) 0.0678(10) Uani 1 1 d . . . . .
H26A H 0.830032 -0.076818 0.958935 0.102 Uiso 1 1 calc R U . . .
H26B H 0.907319 -0.120182 0.999080 0.102 Uiso 1 1 calc R U . . .
H26C H 0.859437 -0.145518 0.941976 0.102 Uiso 1 1 calc R U . . .
C15 C 1.0964(3) 0.19168(16) 0.74518(18) 0.0685(11) Uani 1 1 d . . . . .
H15A H 1.063214 0.205315 0.709068 0.103 Uiso 1 1 calc R U . . .
H15B H 1.126548 0.227057 0.763662 0.103 Uiso 1 1 calc R U . . .
H15C H 1.038245 0.172447 0.769539 0.103 Uiso 1 1 calc R U . . .
C27 C 1.0866(3) -0.1345(2) 0.93144(15) 0.0728(11) Uani 1 1 d . . . . .
H27A H 1.067134 -0.169559 0.909301 0.109 Uiso 1 1 calc R U . . .
H27B H 1.097193 -0.148188 0.970942 0.109 Uiso 1 1 calc R U . . .
H27C H 1.156628 -0.116489 0.916315 0.109 Uiso 1 1 calc R U . . .
C58 C 0.0027(4) 0.66113(18) 0.58961(13) 0.0695(10) Uani 1 1 d D . . . .
H58 H 0.077744 0.681047 0.584634 0.083 Uiso 0.8861(10) 1 calc R U P A 1
H58A H -0.056517 0.636705 0.571694 0.083 Uiso 0.1139(10) 1 calc R U P A 2
C44 C -0.1080(4) 0.35530(15) 0.71703(18) 0.0777(13) Uani 1 1 d . . . . .
H44A H -0.049798 0.379399 0.696948 0.117 Uiso 1 1 calc R U . . .
H44B H -0.138547 0.325622 0.691681 0.117 Uiso 1 1 calc R U . . .
H44C H -0.074958 0.333422 0.749908 0.117 Uiso 1 1 calc R U . . .
C60 C -0.0762(3) 0.71410(18) 0.59982(16) 0.0718(11) Uani 1 1 d . . . . .
H60A H -0.153848 0.699469 0.602677 0.108 Uiso 1 1 calc R U . . .
H60B H -0.069795 0.744566 0.568385 0.108 Uiso 1 1 calc R U . . .
H60C H -0.056490 0.732872 0.635084 0.108 Uiso 1 1 calc R U . . .
C63 C 0.2296(3) 0.6568(2) 0.6864(2) 0.0794(12) Uani 1 1 d . . . . .
H63A H 0.262631 0.618013 0.674027 0.119 Uiso 1 1 calc R U . . .
H63B H 0.275617 0.672588 0.716290 0.119 Uiso 1 1 calc R U . . .
H63C H 0.227492 0.686653 0.654298 0.119 Uiso 1 1 calc R U . . .
C66 C 0.1422(6) 0.4979(2) 0.68852(19) 0.110(2) Uani 1 1 d . . . . .
H66A H 0.189521 0.524815 0.709804 0.165 Uiso 1 1 calc R U . . .
H66B H 0.187144 0.462407 0.676845 0.165 Uiso 1 1 calc R U . . .
H66C H 0.078696 0.483908 0.712425 0.165 Uiso 1 1 calc R U . . .
C65 C 0.0282(5) 0.4916(2) 0.6009(2) 0.1061(18) Uani 1 1 d . . . . .
H65A H -0.029090 0.471068 0.624892 0.159 Uiso 1 1 calc R U . . .
H65B H 0.077857 0.460784 0.584087 0.159 Uiso 1 1 calc R U . . .
H65C H -0.008914 0.516354 0.570896 0.159 Uiso 1 1 calc R U . . .
C59 C -0.0120(6) 0.6310(3) 0.53513(18) 0.088(3) Uani 0.794(14) 1 d D . P A 1
H59A H 0.055442 0.606138 0.526736 0.133 Uiso 0.794(14) 1 calc R U P A 1
H59B H -0.023045 0.662329 0.504800 0.133 Uiso 0.794(14) 1 calc R U P A 1
H59C H -0.077983 0.604527 0.537986 0.133 Uiso 0.794(14) 1 calc R U P A 1
As2 As -0.16550(2) 0.58526(2) 0.68548(2) 0.03158(10) Uani 0.8861(10) 1 d D . P
A 1
Si4 Si -0.18674(5) 0.53277(3) 0.77259(3) 0.02312(15) Uani 0.8861(10) 1 d D . P
A 1
Si2A Si -0.1013(5) 0.5401(3) 0.7498(3) 0.0351(14) Uani 0.1139(10) 1 d D U P A 2
As2A As -0.2400(2) 0.61340(13) 0.76895(14) 0.0489(9) Uani 0.1139(10) 1 d D . P
A 2
Si7 Si 0.0187(6) 0.5890(3) 0.6725(3) 0.0340(18) Uani 0.1139(10) 1 d D U P A 2
Si5A Si -0.4114(7) 0.5766(3) 0.8111(3) 0.0366(18) Uani 0.1139(10) 1 d D U P A 2
H1 H 1.185(3) -0.0913(16) 0.8114(15) 0.065(10) Uiso 1 1 d . . . . .
H2 H -0.184(3) 0.6371(18) 0.7180(10) 0.084(13) Uiso 1 1 d D . . . .
C59A C 0.079(3) 0.6609(17) 0.5384(9) 0.132(14) Uani 0.206(14) 1 d D U P A 2
H59D H 0.149139 0.682049 0.546277 0.199 Uiso 0.206(14) 1 calc R U P A 2
H59E H 0.041457 0.682033 0.506436 0.199 Uiso 0.206(14) 1 calc R U P A 2
H59F H 0.097072 0.618483 0.529032 0.199 Uiso 0.206(14) 1 calc R U P A 2


_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
As1 Si1 2.3195(6) . ?
As1 Si3 2.3885(7) . ?
As1 H1 1.48(4) . ?
Si1 Si2 2.4165(8) . ?
Si1 N1 1.8209(18) . ?
Si1 N2 1.8253(19) . ?
Si2 C16 1.896(3) . ?
Si2 C22 1.900(2) . ?
Si2 C19 1.900(3) . ?
Si3 C31 1.889(3) . ?
Si3 C28 1.887(3) . ?
Si3 C25 1.896(3) . ?
Si5 C49 1.884(3) . ?
Si5 C52 1.916(3) . ?
Si5 C55 1.899(3) . ?
Si5 Si4 2.4140(12) . ?
Si6 C61 1.895(3) . ?
Si6 C64 1.901(3) . ?
Si6 C58 1.901(3) . ?
Si6 As2 2.3934(10) . ?
F6 C74 1.352(3) . ?
F25 C96 1.350(3) . ?
F16 C86 1.358(3) . ?
F1 C68 1.349(3) . ?
F10 C78 1.346(3) . ?
F5 C72 1.347(3) . ?
F15 C80 1.350(3) . ?
F21 C92 1.347(3) . ?
F40 C114 1.351(3) . ?
F7 C75 1.343(3) . ?
F9 C77 1.349(3) . ?
F11 C84 1.341(3) . ?
F20 C90 1.353(3) . ?
F8 C76 1.345(3) . ?
F36 C110 1.351(3) . ?
F35 C108 1.352(3) . ?
F22 C93 1.345(3) . ?
F31 C104 1.347(3) . ?
F30 C102 1.356(4) . ?
F24 C95 1.347(3) . ?
F2 C69 1.341(3) . ?
F23 C94 1.347(3) . ?
F19 C89 1.345(3) . ?
F26 C98 1.327(4) . ?
F33 C106 1.351(3) . ?
F34 C107 1.340(3) . ?
F17 C87 1.345(3) . ?
F12 C83 1.348(3) . ?
F32 C105 1.350(3) . ?
F39 C113 1.341(3) . ?
F4 C71 1.349(3) . ?
F37 C111 1.347(3) . ?
F18 C88 1.350(3) . ?
F38 C112 1.352(3) . ?
F14 C81 1.349(3) . ?
F3 C70 1.348(3) . ?
N1 C1 1.343(3) . ?
N1 C8 1.493(3) . ?
F29 C101 1.343(4) . ?
N2 C1 1.339(3) . ?
N2 C12 1.493(3) . ?
F27 C99 1.341(4) . ?
N4 C34 1.346(3) . ?
N4 C45 1.494(3) . ?
N4 Si4 1.8346(19) . ?
N4 Si2A 1.813(6) . ?
F28 C100 1.355(3) . ?
F13 C82 1.348(3) . ?
N3 C34 1.342(3) . ?
N3 C41 1.495(3) . ?
N3 Si4 1.822(2) . ?
N3 Si2A 2.087(6) . ?
C34 C35 1.487(3) . ?
C1 C2 1.492(3) . ?
C74 C73 1.387(3) . ?
C74 C75 1.389(3) . ?
C73 C78 1.398(3) . ?
C73 B1 1.655(3) . ?
C2 C3 1.395(3) . ?
C2 C7 1.380(3) . ?
C35 C36 1.394(4) . ?
C35 C40 1.387(4) . ?
C67 C72 1.393(4) . ?
C67 C68 1.382(3) . ?
C67 B1 1.652(3) . ?
C109 C114 1.389(3) . ?
C109 C110 1.389(3) . ?
C109 B2 1.660(3) . ?
C8 C11 1.524(3) . ?
C8 C9 1.526(3) . ?
C8 C10 1.528(3) . ?
C85 C86 1.381(3) . ?
C85 C90 1.388(3) . ?
C85 B1 1.656(3) . ?
C76 C75 1.372(4) . ?
C76 C77 1.370(4) . ?
C91 C92 1.387(3) . ?
C91 C96 1.392(3) . ?
C91 B2 1.661(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C103 C108 1.384(4) . ?
C103 C104 1.392(4) . ?
C103 B2 1.651(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C78 C77 1.381(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.394(4) . ?
C79 C80 1.393(3) . ?
C79 C84 1.383(3) . ?
C79 B1 1.649(3) . ?
C72 C71 1.381(3) . ?
C45 C48 1.521(4) . ?
C45 C46 1.525(3) . ?
C45 C47 1.532(3) . ?
C86 C87 1.380(4) . ?
C114 C113 1.386(4) . ?
C40 H40 0.9500 . ?
C40 C39 1.387(4) . ?
C68 C69 1.392(4) . ?
C92 C93 1.393(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C95 C96 1.382(4) . ?
C95 C94 1.374(4) . ?
C108 C107 1.385(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C33 1.525(4) . ?
C31 C32 1.534(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.521(4) . ?
C16 C18 1.535(4) . ?
C89 C90 1.380(4) . ?
C89 C88 1.360(5) . ?
C80 C81 1.380(4) . ?
C69 C70 1.369(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.385(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C110 C111 1.379(4) . ?
C113 C112 1.370(4) . ?
C84 C83 1.390(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(4) . ?
C93 C94 1.366(4) . ?
C111 C112 1.363(4) . ?
C104 C105 1.379(4) . ?
C107 C106 1.371(4) . ?
C97 C98 1.415(4) . ?
C97 C102 1.371(4) . ?
C97 B2 1.646(3) . ?
C22 H22 1.0000 . ?
C22 C24 1.534(3) . ?
C22 C23 1.532(4) . ?
C19 H19 1.0000 . ?
C19 C21 1.542(4) . ?
C19 C20 1.536(4) . ?
C28 H28 1.0000 . ?
C28 C29 1.531(4) . ?
C28 C30 1.529(4) . ?
C87 C88 1.373(4) . ?
C12 C13 1.520(4) . ?
C12 C14 1.529(4) . ?
C12 C15 1.528(4) . ?
C39 H39 0.9500 . ?
C39 C38 1.371(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.375(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54 C52 1.533(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C98 C99 1.380(4) . ?
C49 H49 1.0000 . ?
C49 H49A 1.0000 . ?
C49 C50 1.527(4) . ?
C49 C51 1.541(4) . ?
C49 Si5A 2.086(8) . ?
C83 C82 1.367(4) . ?
C106 C105 1.365(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.379(5) . ?
C102 C101 1.401(4) . ?
C70 C71 1.369(4) . ?
C52 H52 1.0000 . ?
C52 H52A 1.0000 . ?
C52 C53 1.528(4) . ?
C52 Si5A 1.780(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C55 H55 1.0000 . ?
C55 H55A 1.0000 . ?
C55 C57 1.527(4) . ?
C55 C56 1.520(4) . ?
C55 Si5A 1.616(7) . ?
C61 H61 1.0000 . ?
C61 H61A 1.0000 . ?
C61 C62 1.534(4) . ?
C61 C63 1.537(4) . ?
C61 Si7 1.901(7) . ?
C81 C82 1.376(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H 0.9800 . ?
C20 H20B 0.9800 . ?
C6 H6 0.9500 . ?
C100 C101 1.367(5) . ?
C100 C99 1.369(5) . ?
C25 H25 1.0000 . ?
C25 C26 1.517(4) . ?
C25 C27 1.510(4) . ?
C38 H38 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C41 1.535(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C41 C42 1.530(6) . ?
C41 C44 1.533(5) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C64 H64 1.0000 . ?
C64 H64A 1.0000 . ?
C64 C66 1.519(6) . ?
C64 C65 1.524(6) . ?
C64 Si7 1.766(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C58 H58 1.0000 . ?
C58 H58A 1.0000 . ?
C58 C60 1.500(5) . ?
C58 C59 1.489(5) . ?
C58 Si7 2.473(9) . ?
C58 C59A 1.504(8) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
As2 Si4 2.3297(7) . ?
As2 H2 1.41(3) . ?
Si2A As2A 2.328(7) . ?
Si2A Si7 2.513(10) . ?
As2A Si5A 2.386(8) . ?
As2A H2 1.45(3) . ?
C59A H59D 0.9800 . ?
C59A H59E 0.9800 . ?
C59A H59F 0.9800 . ?

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
Si1 As1 Si3 121.38(2) . . ?
Si1 As1 H1 93.9(14) . . ?
Si3 As1 H1 98.5(14) . . ?
As1 Si1 Si2 107.41(3) . . ?
N1 Si1 As1 127.11(6) . . ?
N1 Si1 Si2 116.92(6) . . ?
N1 Si1 N2 72.00(8) . . ?
N2 Si1 As1 112.17(6) . . ?
N2 Si1 Si2 117.08(7) . . ?
C16 Si2 Si1 105.91(8) . . ?
C16 Si2 C22 114.15(12) . . ?
C16 Si2 C19 109.76(12) . . ?
C22 Si2 Si1 106.81(8) . . ?
C19 Si2 Si1 106.23(9) . . ?
C19 Si2 C22 113.34(11) . . ?
C31 Si3 As1 113.03(8) . . ?
C31 Si3 C25 115.76(13) . . ?
C28 Si3 As1 106.95(9) . . ?
C28 Si3 C31 110.09(12) . . ?
C28 Si3 C25 109.74(13) . . ?
C25 Si3 As1 100.63(9) . . ?
C49 Si5 C52 114.72(12) . . ?
C49 Si5 C55 113.19(13) . . ?
C49 Si5 Si4 107.48(9) . . ?
C52 Si5 Si4 104.37(10) . . ?
C55 Si5 C52 108.85(13) . . ?
C55 Si5 Si4 107.61(10) . . ?
C61 Si6 C64 107.96(16) . . ?
C61 Si6 C58 110.53(16) . . ?
C61 Si6 As2 113.47(9) . . ?
C64 Si6 As2 108.59(13) . . ?
C58 Si6 C64 112.45(16) . . ?
C58 Si6 As2 103.88(14) . . ?
C1 N1 Si1 90.90(13) . . ?
C1 N1 C8 129.74(18) . . ?
C8 N1 Si1 139.32(14) . . ?
C1 N2 Si1 90.83(14) . . ?
C1 N2 C12 129.68(19) . . ?
C12 N2 Si1 139.21(16) . . ?
C34 N4 C45 129.61(19) . . ?
C34 N4 Si4 90.72(14) . . ?
C34 N4 Si2A 93.9(2) . . ?
C45 N4 Si4 139.30(15) . . ?
C45 N4 Si2A 128.2(2) . . ?
C34 N3 C41 129.9(2) . . ?
C34 N3 Si4 91.37(14) . . ?
C34 N3 Si2A 82.5(2) . . ?
C41 N3 Si4 138.36(17) . . ?
C41 N3 Si2A 140.0(2) . . ?
N4 C34 C35 126.8(2) . . ?
N3 C34 N4 105.85(19) . . ?
N3 C34 C35 127.4(2) . . ?
N1 C1 C2 127.88(19) . . ?
N2 C1 N1 106.10(18) . . ?
N2 C1 C2 126.0(2) . . ?
F6 C74 C73 121.48(19) . . ?
F6 C74 C75 114.4(2) . . ?
C73 C74 C75 124.1(2) . . ?
C74 C73 C78 113.0(2) . . ?
C74 C73 B1 126.68(19) . . ?
C78 C73 B1 119.3(2) . . ?
C3 C2 C1 120.0(2) . . ?
C7 C2 C1 119.8(2) . . ?
C7 C2 C3 120.1(2) . . ?
C36 C35 C34 120.0(2) . . ?
C40 C35 C34 120.1(2) . . ?
C40 C35 C36 119.9(2) . . ?
C72 C67 B1 119.4(2) . . ?
C68 C67 C72 113.9(2) . . ?
C68 C67 B1 126.6(2) . . ?
C114 C109 B2 126.4(2) . . ?
C110 C109 C114 113.4(2) . . ?
C110 C109 B2 119.5(2) . . ?
N1 C8 C11 105.67(17) . . ?
N1 C8 C9 109.79(17) . . ?
N1 C8 C10 110.97(19) . . ?
C11 C8 C9 110.22(19) . . ?
C11 C8 C10 109.73(19) . . ?
C9 C8 C10 110.37(19) . . ?
C86 C85 C90 113.5(2) . . ?
C86 C85 B1 119.5(2) . . ?
C90 C85 B1 125.7(2) . . ?
F8 C76 C75 120.4(2) . . ?
F8 C76 C77 120.6(2) . . ?
C77 C76 C75 119.0(2) . . ?
C92 C91 C96 113.1(2) . . ?
C92 C91 B2 127.1(2) . . ?
C96 C91 B2 119.4(2) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C108 C103 C104 113.4(2) . . ?
C108 C103 B2 126.3(2) . . ?
C104 C103 B2 120.0(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
F10 C78 C73 119.4(2) . . ?
F10 C78 C77 116.2(2) . . ?
C77 C78 C73 124.4(2) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.5(2) . . ?
C4 C3 H3 120.2 . . ?
F7 C75 C74 120.2(2) . . ?
F7 C75 C76 120.0(2) . . ?
C76 C75 C74 119.7(2) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 C35 118.9(3) . . ?
C37 C36 H36 120.5 . . ?
C80 C79 B1 119.2(2) . . ?
C84 C79 C80 113.9(2) . . ?
C84 C79 B1 126.7(2) . . ?
F5 C72 C67 119.8(2) . . ?
F5 C72 C71 115.9(2) . . ?
C71 C72 C67 124.3(2) . . ?
N4 C45 C48 111.24(19) . . ?
N4 C45 C46 105.40(17) . . ?
N4 C45 C47 111.1(2) . . ?
C48 C45 C46 109.8(2) . . ?
C48 C45 C47 109.66(19) . . ?
C46 C45 C47 109.55(19) . . ?
F16 C86 C85 119.6(2) . . ?
F16 C86 C87 115.8(2) . . ?
C87 C86 C85 124.6(2) . . ?
F40 C114 C109 121.6(2) . . ?
F40 C114 C113 114.7(2) . . ?
C113 C114 C109 123.7(2) . . ?
C35 C40 H40 120.1 . . ?
C39 C40 C35 119.9(3) . . ?
C39 C40 H40 120.1 . . ?
F1 C68 C67 121.2(2) . . ?
F1 C68 C69 115.4(2) . . ?
C67 C68 C69 123.4(2) . . ?
F21 C92 C91 121.5(2) . . ?
F21 C92 C93 114.7(2) . . ?
C91 C92 C93 123.8(2) . . ?
F9 C77 C76 120.1(2) . . ?
F9 C77 C78 120.3(2) . . ?
C76 C77 C78 119.7(2) . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
F24 C95 C96 120.7(2) . . ?
F24 C95 C94 120.1(2) . . ?
C94 C95 C96 119.2(2) . . ?
F35 C108 C103 120.7(2) . . ?
F35 C108 C107 115.2(2) . . ?
C103 C108 C107 124.1(2) . . ?
F25 C96 C91 119.7(2) . . ?
F25 C96 C95 115.4(2) . . ?
C95 C96 C91 124.9(2) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si3 C31 H31 106.2 . . ?
C33 C31 Si3 114.52(19) . . ?
C33 C31 H31 106.2 . . ?
C33 C31 C32 109.9(2) . . ?
C32 C31 Si3 113.1(2) . . ?
C32 C31 H31 106.2 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si2 C16 H16 106.0 . . ?
C17 C16 Si2 115.21(17) . . ?
C17 C16 H16 106.0 . . ?
C17 C16 C18 109.6(2) . . ?
C18 C16 Si2 113.3(2) . . ?
C18 C16 H16 106.0 . . ?
F19 C89 C90 120.5(3) . . ?
F19 C89 C88 119.9(3) . . ?
C88 C89 C90 119.6(3) . . ?
F15 C80 C79 119.7(2) . . ?
F15 C80 C81 116.0(2) . . ?
C81 C80 C79 124.2(2) . . ?
F2 C69 C68 120.5(3) . . ?
F2 C69 C70 119.8(2) . . ?
C70 C69 C68 119.7(2) . . ?
C2 C7 H7 120.1 . . ?
C2 C7 C6 119.8(3) . . ?
C6 C7 H7 120.1 . . ?
F20 C90 C85 121.2(2) . . ?
F20 C90 C89 115.0(2) . . ?
C89 C90 C85 123.8(3) . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
F36 C110 C109 119.3(2) . . ?
F36 C110 C111 116.2(2) . . ?
C111 C110 C109 124.5(2) . . ?
F39 C113 C114 120.4(3) . . ?
F39 C113 C112 119.9(2) . . ?
C112 C113 C114 119.6(2) . . ?
F11 C84 C79 121.3(2) . . ?
F11 C84 C83 115.3(2) . . ?
C79 C84 C83 123.5(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.9 . . ?
F22 C93 C92 120.4(2) . . ?
F22 C93 C94 119.5(2) . . ?
C94 C93 C92 120.1(2) . . ?
F37 C111 C110 120.3(3) . . ?
F37 C111 C112 120.3(2) . . ?
C112 C111 C110 119.4(2) . . ?
F31 C104 C103 119.7(2) . . ?
F31 C104 C105 116.2(2) . . ?
C105 C104 C103 124.2(2) . . ?
F34 C107 C108 120.6(3) . . ?
F34 C107 C106 120.0(2) . . ?
C106 C107 C108 119.4(3) . . ?
C98 C97 B2 118.7(2) . . ?
C102 C97 C98 114.5(2) . . ?
C102 C97 B2 126.5(2) . . ?
Si2 C22 H22 106.3 . . ?
C24 C22 Si2 115.09(18) . . ?
C24 C22 H22 106.3 . . ?
C23 C22 Si2 111.56(18) . . ?
C23 C22 H22 106.3 . . ?
C23 C22 C24 110.7(2) . . ?
Si2 C19 H19 106.7 . . ?
C21 C19 Si2 114.4(2) . . ?
C21 C19 H19 106.7 . . ?
C20 C19 Si2 112.47(19) . . ?
C20 C19 H19 106.7 . . ?
C20 C19 C21 109.4(2) . . ?
Si3 C28 H28 106.6 . . ?
C29 C28 Si3 111.98(18) . . ?
C29 C28 H28 106.6 . . ?
C30 C28 Si3 113.80(19) . . ?
C30 C28 H28 106.6 . . ?
C30 C28 C29 110.7(3) . . ?
F17 C87 C86 121.1(3) . . ?
F17 C87 C88 120.2(2) . . ?
C88 C87 C86 118.7(3) . . ?
N2 C12 C13 106.3(2) . . ?
N2 C12 C14 109.6(2) . . ?
N2 C12 C15 111.6(2) . . ?
C13 C12 C14 109.8(2) . . ?
C13 C12 C15 109.8(3) . . ?
C15 C12 C14 109.7(3) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 C40 120.5(3) . . ?
C38 C39 H39 119.7 . . ?
F23 C94 C95 120.9(3) . . ?
F23 C94 C93 120.2(2) . . ?
C93 C94 C95 118.9(2) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.9(3) . . ?
C38 C37 H37 119.6 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
F18 C88 C89 120.6(3) . . ?
F18 C88 C87 119.6(3) . . ?
C89 C88 C87 119.7(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
F26 C98 C97 120.3(2) . . ?
F26 C98 C99 116.7(3) . . ?
C99 C98 C97 123.0(3) . . ?
Si5 C49 H49 106.0 . . ?
C50 C49 Si5 117.2(2) . . ?
C50 C49 H49 106.0 . . ?
C50 C49 H49A 108.9 . . ?
C50 C49 C51 109.7(2) . . ?
C50 C49 Si5A 100.7(3) . . ?
C51 C49 Si5 111.1(2) . . ?
C51 C49 H49 106.0 . . ?
C51 C49 H49A 108.9 . . ?
C51 C49 Si5A 119.4(3) . . ?
Si5A C49 H49A 108.9 . . ?
F12 C83 C84 120.5(3) . . ?
F12 C83 C82 119.4(3) . . ?
C82 C83 C84 120.1(3) . . ?
F33 C106 C107 120.3(3) . . ?
F33 C106 C105 120.4(3) . . ?
C105 C106 C107 119.3(2) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.1(2) . . ?
C6 C5 H5 120.0 . . ?
F30 C102 C97 121.1(2) . . ?
F30 C102 C101 115.5(3) . . ?
C97 C102 C101 123.4(3) . . ?
F3 C70 C69 119.9(3) . . ?
F3 C70 C71 120.5(3) . . ?
C69 C70 C71 119.6(2) . . ?
F32 C105 C104 120.8(3) . . ?
F32 C105 C106 119.6(2) . . ?
C106 C105 C104 119.6(3) . . ?
Si5 C52 H52 105.7 . . ?
C54 C52 Si5 113.0(2) . . ?
C54 C52 H52 105.7 . . ?
C54 C52 H52A 111.7 . . ?
C54 C52 Si5A 107.4(3) . . ?
C53 C52 Si5 115.2(2) . . ?
C53 C52 C54 110.5(2) . . ?
C53 C52 H52 105.7 . . ?
C53 C52 H52A 111.7 . . ?
C53 C52 Si5A 103.4(4) . . ?
Si5A C52 H52A 111.7 . . ?
C73 B1 C85 98.89(17) . . ?
C67 B1 C73 113.36(18) . . ?
C67 B1 C85 114.93(18) . . ?
C79 B1 C73 115.19(18) . . ?
C79 B1 C67 101.71(18) . . ?
C79 B1 C85 113.47(19) . . ?
F4 C71 C72 120.9(3) . . ?
F4 C71 C70 120.1(2) . . ?
C70 C71 C72 119.0(3) . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si5 C55 H55 106.5 . . ?
C57 C55 Si5 114.09(19) . . ?
C57 C55 H55 106.5 . . ?
C57 C55 H55A 107.6 . . ?
C57 C55 Si5A 126.9(3) . . ?
C56 C55 Si5 112.1(2) . . ?
C56 C55 H55 106.5 . . ?
C56 C55 H55A 107.6 . . ?
C56 C55 C57 110.6(3) . . ?
C56 C55 Si5A 95.0(4) . . ?
Si5A C55 H55A 107.6 . . ?
Si6 C61 H61 107.1 . . ?
C62 C61 Si6 115.1(2) . . ?
C62 C61 H61 107.1 . . ?
C62 C61 H61A 100.9 . . ?
C62 C61 C63 110.0(3) . . ?
C62 C61 Si7 121.0(3) . . ?
C63 C61 Si6 110.1(3) . . ?
C63 C61 H61 107.1 . . ?
C63 C61 H61A 100.9 . . ?
C63 C61 Si7 118.4(3) . . ?
Si7 C61 H61A 100.9 . . ?
F14 C81 C80 120.3(3) . . ?
F14 C81 C82 120.4(2) . . ?
C82 C81 C80 119.3(3) . . ?
F38 C112 C113 120.0(3) . . ?
F38 C112 C111 120.5(3) . . ?
C111 C112 C113 119.4(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H C20 H20B 109.5 . . ?
C7 C6 H6 119.9 . . ?
C5 C6 C7 120.3(3) . . ?
C5 C6 H6 119.9 . . ?
F28 C100 C101 119.2(4) . . ?
F28 C100 C99 120.9(3) . . ?
C101 C100 C99 120.0(3) . . ?
Si3 C25 H25 105.3 . . ?
C26 C25 Si3 111.8(2) . . ?
C26 C25 H25 105.3 . . ?
C27 C25 Si3 117.0(2) . . ?
C27 C25 H25 105.3 . . ?
C27 C25 C26 111.0(3) . . ?
C39 C38 C37 119.9(2) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
F13 C82 C83 120.5(3) . . ?
F13 C82 C81 120.5(3) . . ?
C83 C82 C81 119.0(3) . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C109 B2 C91 99.96(17) . . ?
C103 B2 C109 113.22(19) . . ?
C103 B2 C91 114.2(2) . . ?
C97 B2 C109 114.3(2) . . ?
C97 B2 C91 113.53(19) . . ?
C97 B2 C103 102.28(18) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N3 C41 C43 106.3(2) . . ?
N3 C41 C42 108.7(3) . . ?
N3 C41 C44 111.3(3) . . ?
C42 C41 C43 109.8(3) . . ?
C42 C41 C44 112.2(3) . . ?
C44 C41 C43 108.4(3) . . ?
F29 C101 C102 119.5(3) . . ?
F29 C101 C100 121.1(3) . . ?
C100 C101 C102 119.4(3) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
F27 C99 C98 120.9(3) . . ?
F27 C99 C100 119.5(3) . . ?
C100 C99 C98 119.6(3) . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si6 C64 H64 106.2 . . ?
C66 C64 Si6 112.7(3) . . ?
C66 C64 H64 106.2 . . ?
C66 C64 H64A 111.1 . . ?
C66 C64 C65 110.9(4) . . ?
C66 C64 Si7 97.1(4) . . ?
C65 C64 Si6 114.0(3) . . ?
C65 C64 H64 106.2 . . ?
C65 C64 H64A 111.1 . . ?
C65 C64 Si7 114.9(4) . . ?
Si7 C64 H64A 111.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si6 C58 H58 103.2 . . ?
C60 C58 Si6 113.5(2) . . ?
C60 C58 H58 103.2 . . ?
C60 C58 H58A 93.5 . . ?
C60 C58 Si7 112.9(3) . . ?
C60 C58 C59A 121.2(12) . . ?
C59 C58 Si6 116.0(3) . . ?
C59 C58 H58 103.2 . . ?
C59 C58 C60 115.4(3) . . ?
Si7 C58 H58A 93.5 . . ?
C59A C58 H58A 93.5 . . ?
C59A C58 Si7 124.8(11) . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si6 As2 H2 97.7(15) . . ?
Si4 As2 Si6 117.09(3) . . ?
Si4 As2 H2 83.0(14) . . ?
N4 Si4 Si5 118.15(7) . . ?
N4 Si4 As2 125.65(7) . . ?
N3 Si4 Si5 117.71(8) . . ?
N3 Si4 N4 71.81(9) . . ?
N3 Si4 As2 111.21(8) . . ?
As2 Si4 Si5 107.84(3) . . ?
N4 Si2A N3 66.3(2) . . ?
N4 Si2A As2A 100.1(3) . . ?
N4 Si2A Si7 133.4(3) . . ?
N3 Si2A As2A 112.0(3) . . ?
N3 Si2A Si7 133.7(3) . . ?
As2A Si2A Si7 104.8(3) . . ?
Si2A As2A Si5A 116.6(3) . . ?
Si2A As2A H2 75.6(15) . . ?
Si5A As2A H2 146.5(16) . . ?
C61 Si7 C58 90.0(3) . . ?
C61 Si7 Si2A 105.2(4) . . ?
C64 Si7 C61 113.7(4) . . ?
C64 Si7 C58 95.0(4) . . ?
C64 Si7 Si2A 110.9(4) . . ?
C58 Si7 Si2A 140.5(3) . . ?
C49 Si5A As2A 103.1(4) . . ?
C52 Si5A C49 111.5(4) . . ?
C52 Si5A As2A 113.7(4) . . ?
C55 Si5A C49 116.5(4) . . ?
C55 Si5A C52 132.0(5) . . ?
C55 Si5A As2A 56.2(3) . . ?
C58 C59A H59D 109.5 . . ?
C58 C59A H59E 109.5 . . ?
C58 C59A H59F 109.5 . . ?
H59D C59A H59E 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
As1 Si1 N1 C1 107.28(12) . . . . ?
As1 Si1 N1 C8 -75.1(2) . . . . ?
As1 Si1 N2 C1 -126.25(11) . . . . ?
As1 Si1 N2 C12 59.9(3) . . . . ?
As1 Si3 C31 C33 63.3(2) . . . . ?
As1 Si3 C31 C32 -169.82(18) . . . . ?
As1 Si3 C28 C29 69.8(2) . . . . ?
As1 Si3 C28 C30 -56.7(2) . . . . ?
As1 Si3 C25 C26 -178.0(2) . . . . ?
As1 Si3 C25 C27 -48.4(3) . . . . ?
Si1 Si2 C16 C17 64.3(2) . . . . ?
Si1 Si2 C16 C18 -168.2(2) . . . . ?
Si1 Si2 C22 C24 -166.38(19) . . . . ?
Si1 Si2 C22 C23 66.39(19) . . . . ?
Si1 Si2 C19 C21 -163.58(19) . . . . ?
Si1 Si2 C19 C20 70.8(2) . . . . ?
Si1 N1 C1 N2 -3.65(17) . . . . ?
Si1 N1 C1 C2 174.7(2) . . . . ?
Si1 N1 C8 C11 1.1(3) . . . . ?
Si1 N1 C8 C9 119.9(2) . . . . ?
Si1 N1 C8 C10 -117.8(2) . . . . ?
Si1 N2 C1 N1 3.64(17) . . . . ?
Si1 N2 C1 C2 -174.7(2) . . . . ?
Si1 N2 C12 C13 -18.8(4) . . . . ?
Si1 N2 C12 C14 99.8(3) . . . . ?
Si1 N2 C12 C15 -138.5(3) . . . . ?
Si2 Si1 N1 C1 -109.13(12) . . . . ?
Si2 Si1 N1 C8 68.5(2) . . . . ?
Si2 Si1 N2 C1 108.92(12) . . . . ?
Si2 Si1 N2 C12 -64.9(3) . . . . ?
F6 C74 C73 C78 -177.17(19) . . . . ?
F6 C74 C73 B1 -8.6(3) . . . . ?
F6 C74 C75 F7 -2.7(3) . . . . ?
F6 C74 C75 C76 176.7(2) . . . . ?
F16 C86 C87 F17 1.6(4) . . . . ?
F16 C86 C87 C88 -178.7(2) . . . . ?
F1 C68 C69 F2 -1.0(3) . . . . ?
F1 C68 C69 C70 177.5(2) . . . . ?
F10 C78 C77 F9 0.1(3) . . . . ?
F10 C78 C77 C76 179.8(2) . . . . ?
F5 C72 C71 F4 -3.7(4) . . . . ?
F5 C72 C71 C70 177.1(2) . . . . ?
F15 C80 C81 F14 -1.2(4) . . . . ?
F15 C80 C81 C82 179.1(3) . . . . ?
F21 C92 C93 F22 -2.3(3) . . . . ?
F21 C92 C93 C94 177.8(2) . . . . ?
F40 C114 C113 F39 -0.7(4) . . . . ?
F40 C114 C113 C112 -179.5(2) . . . . ?
F11 C84 C83 F12 0.8(4) . . . . ?
F11 C84 C83 C82 -179.2(3) . . . . ?
F8 C76 C75 F7 -0.2(3) . . . . ?
F8 C76 C75 C74 -179.6(2) . . . . ?
F8 C76 C77 F9 1.4(3) . . . . ?
F8 C76 C77 C78 -178.4(2) . . . . ?
F36 C110 C111 F37 3.6(4) . . . . ?
F36 C110 C111 C112 -176.4(2) . . . . ?
F35 C108 C107 F34 1.2(4) . . . . ?
F35 C108 C107 C106 -179.4(2) . . . . ?
F22 C93 C94 F23 0.9(4) . . . . ?
F22 C93 C94 C95 -179.1(2) . . . . ?
F31 C104 C105 F32 0.2(4) . . . . ?
F31 C104 C105 C106 -179.9(2) . . . . ?
F30 C102 C101 F29 -2.8(4) . . . . ?
F30 C102 C101 C100 178.7(2) . . . . ?
F24 C95 C96 F25 0.9(3) . . . . ?
F24 C95 C96 C91 -179.4(2) . . . . ?
F24 C95 C94 F23 -0.4(4) . . . . ?
F24 C95 C94 C93 179.6(2) . . . . ?
F2 C69 C70 F3 1.2(4) . . . . ?
F2 C69 C70 C71 -179.6(2) . . . . ?
F19 C89 C90 F20 -2.4(3) . . . . ?
F19 C89 C90 C85 178.8(2) . . . . ?
F19 C89 C88 F18 -0.3(4) . . . . ?
F19 C89 C88 C87 -177.5(2) . . . . ?
F26 C98 C99 F27 -1.1(4) . . . . ?
F26 C98 C99 C100 176.9(2) . . . . ?
F33 C106 C105 F32 -2.6(4) . . . . ?
F33 C106 C105 C104 177.5(2) . . . . ?
F34 C107 C106 F33 1.3(4) . . . . ?
F34 C107 C106 C105 179.8(2) . . . . ?
F17 C87 C88 F18 1.2(4) . . . . ?
F17 C87 C88 C89 178.4(2) . . . . ?
F12 C83 C82 F13 -0.2(5) . . . . ?
F12 C83 C82 C81 -179.8(3) . . . . ?
F39 C113 C112 F38 0.0(4) . . . . ?
F39 C113 C112 C111 -178.8(2) . . . . ?
F37 C111 C112 F38 -0.1(4) . . . . ?
F37 C111 C112 C113 178.7(2) . . . . ?
F14 C81 C82 F13 0.8(5) . . . . ?
F14 C81 C82 C83 -179.6(3) . . . . ?
F3 C70 C71 F4 1.1(4) . . . . ?
F3 C70 C71 C72 -179.7(2) . . . . ?
N1 Si1 N2 C1 -2.71(12) . . . . ?
N1 Si1 N2 C12 -176.5(3) . . . . ?
N1 C1 C2 C3 93.0(3) . . . . ?
N1 C1 C2 C7 -91.5(3) . . . . ?
N2 Si1 N1 C1 2.70(12) . . . . ?
N2 Si1 N1 C8 -179.7(2) . . . . ?
N2 C1 C2 C3 -89.0(3) . . . . ?
N2 C1 C2 C7 86.5(3) . . . . ?
N4 C34 C35 C36 95.3(3) . . . . ?
N4 C34 C35 C40 -85.3(3) . . . . ?
F28 C100 C101 F29 3.2(4) . . . . ?
F28 C100 C101 C102 -178.3(2) . . . . ?
F28 C100 C99 F27 -1.3(4) . . . . ?
F28 C100 C99 C98 -179.3(2) . . . . ?
N3 C34 C35 C36 -83.3(3) . . . . ?
N3 C34 C35 C40 96.2(3) . . . . ?
C34 N4 C45 C48 66.5(3) . . . . ?
C34 N4 C45 C46 -174.5(2) . . . . ?
C34 N4 C45 C47 -56.0(3) . . . . ?
C34 N4 Si4 Si5 109.01(14) . . . . ?
C34 N4 Si4 N3 -3.28(15) . . . . ?
C34 N4 Si4 As2 -106.75(14) . . . . ?
C34 N4 Si2A N3 21.13(18) . . . . ?
C34 N4 Si2A As2A 130.9(2) . . . . ?
C34 N4 Si2A Si7 -107.4(4) . . . . ?
C34 N3 C41 C43 -164.8(3) . . . . ?
C34 N3 C41 C42 77.1(4) . . . . ?
C34 N3 C41 C44 -47.0(4) . . . . ?
C34 N3 Si4 Si5 -109.56(15) . . . . ?
C34 N3 Si4 N4 3.29(15) . . . . ?
C34 N3 Si4 As2 125.34(14) . . . . ?
C34 C35 C36 C37 179.4(2) . . . . ?
C34 C35 C40 C39 -179.0(2) . . . . ?
C1 N1 C8 C11 178.0(2) . . . . ?
C1 N1 C8 C9 -63.2(3) . . . . ?
C1 N1 C8 C10 59.1(3) . . . . ?
C1 N2 C12 C13 169.2(2) . . . . ?
C1 N2 C12 C14 -72.2(3) . . . . ?
C1 N2 C12 C15 49.6(4) . . . . ?
C1 C2 C3 C4 173.9(2) . . . . ?
C1 C2 C7 C6 -174.6(2) . . . . ?
C74 C73 C78 F10 178.5(2) . . . . ?
C74 C73 C78 C77 0.5(3) . . . . ?
C74 C73 B1 C67 19.9(3) . . . . ?
C74 C73 B1 C85 -102.2(2) . . . . ?
C74 C73 B1 C79 136.5(2) . . . . ?
C73 C74 C75 F7 178.3(2) . . . . ?
C73 C74 C75 C76 -2.3(4) . . . . ?
C73 C78 C77 F9 178.1(2) . . . . ?
C73 C78 C77 C76 -2.2(4) . . . . ?
C2 C3 C4 C5 0.8(4) . . . . ?
C2 C7 C6 C5 0.5(4) . . . . ?
C35 C36 C37 C38 -0.4(4) . . . . ?
C35 C40 C39 C38 -0.4(4) . . . . ?
C67 C72 C71 F4 174.7(2) . . . . ?
C67 C72 C71 C70 -4.5(4) . . . . ?
C67 C68 C69 F2 179.5(2) . . . . ?
C67 C68 C69 C70 -2.0(4) . . . . ?
C109 C114 C113 F39 179.5(2) . . . . ?
C109 C114 C113 C112 0.8(4) . . . . ?
C109 C110 C111 F37 -178.0(2) . . . . ?
C109 C110 C111 C112 2.1(4) . . . . ?
C8 N1 C1 N2 178.38(19) . . . . ?
C8 N1 C1 C2 -3.3(4) . . . . ?
C85 C86 C87 F17 179.2(2) . . . . ?
C85 C86 C87 C88 -1.1(4) . . . . ?
C91 C92 C93 F22 177.6(2) . . . . ?
C91 C92 C93 C94 -2.3(4) . . . . ?
C103 C108 C107 F34 -178.0(2) . . . . ?
C103 C108 C107 C106 1.3(4) . . . . ?
C103 C104 C105 F32 179.9(2) . . . . ?
C103 C104 C105 C106 -0.1(4) . . . . ?
C78 C73 B1 C67 -172.2(2) . . . . ?
C78 C73 B1 C85 65.7(2) . . . . ?
C78 C73 B1 C79 -55.6(3) . . . . ?
C3 C2 C7 C6 1.0(4) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C75 C74 C73 C78 1.7(3) . . . . ?
C75 C74 C73 B1 170.3(2) . . . . ?
C75 C76 C77 F9 -178.7(2) . . . . ?
C75 C76 C77 C78 1.6(3) . . . . ?
C36 C35 C40 C39 0.4(4) . . . . ?
C36 C37 C38 C39 0.4(4) . . . . ?
C79 C80 C81 F14 179.0(3) . . . . ?
C79 C80 C81 C82 -0.7(5) . . . . ?
C79 C84 C83 F12 -180.0(2) . . . . ?
C79 C84 C83 C82 0.0(4) . . . . ?
C72 C67 C68 F1 179.5(2) . . . . ?
C72 C67 C68 C69 -1.0(3) . . . . ?
C72 C67 B1 C73 51.2(3) . . . . ?
C72 C67 B1 C85 163.9(2) . . . . ?
C72 C67 B1 C79 -73.1(2) . . . . ?
C45 N4 C34 N3 178.4(2) . . . . ?
C45 N4 C34 C35 -0.4(4) . . . . ?
C45 N4 Si4 Si5 -63.8(3) . . . . ?
C45 N4 Si4 N3 -176.1(3) . . . . ?
C45 N4 Si4 As2 80.4(3) . . . . ?
C45 N4 Si2A N3 171.2(2) . . . . ?
C45 N4 Si2A As2A -79.1(3) . . . . ?
C45 N4 Si2A Si7 42.7(6) . . . . ?
C86 C85 C90 F20 -179.9(2) . . . . ?
C86 C85 C90 C89 -1.2(3) . . . . ?
C86 C85 B1 C73 67.4(2) . . . . ?
C86 C85 B1 C67 -53.6(3) . . . . ?
C86 C85 B1 C79 -170.1(2) . . . . ?
C86 C87 C88 F18 -178.5(2) . . . . ?
C86 C87 C88 C89 -1.3(4) . . . . ?
C114 C109 C110 F36 177.2(2) . . . . ?
C114 C109 C110 C111 -1.3(4) . . . . ?
C114 C109 B2 C91 -98.9(3) . . . . ?
C114 C109 B2 C103 23.0(3) . . . . ?
C114 C109 B2 C97 139.5(2) . . . . ?
C114 C113 C112 F38 178.8(2) . . . . ?
C114 C113 C112 C111 0.0(4) . . . . ?
C40 C35 C36 C37 -0.1(4) . . . . ?
C40 C39 C38 C37 0.0(4) . . . . ?
C68 C67 C72 F5 -177.4(2) . . . . ?
C68 C67 C72 C71 4.3(4) . . . . ?
C68 C67 B1 C73 -134.3(2) . . . . ?
C68 C67 B1 C85 -21.6(3) . . . . ?
C68 C67 B1 C79 101.4(2) . . . . ?
C68 C69 C70 F3 -177.3(2) . . . . ?
C68 C69 C70 C71 1.9(4) . . . . ?
C92 C91 C96 F25 178.5(2) . . . . ?
C92 C91 C96 C95 -1.2(3) . . . . ?
C92 C91 B2 C109 -103.3(2) . . . . ?
C92 C91 B2 C103 135.5(2) . . . . ?
C92 C91 B2 C97 18.8(3) . . . . ?
C92 C93 C94 F23 -179.2(2) . . . . ?
C92 C93 C94 C95 0.9(4) . . . . ?
C77 C76 C75 F7 179.9(2) . . . . ?
C77 C76 C75 C74 0.5(3) . . . . ?
C108 C103 C104 F31 -178.5(2) . . . . ?
C108 C103 C104 C105 1.8(4) . . . . ?
C108 C103 B2 C109 -134.1(2) . . . . ?
C108 C103 B2 C91 -20.5(3) . . . . ?
C108 C103 B2 C97 102.5(3) . . . . ?
C108 C107 C106 F33 -178.0(2) . . . . ?
C108 C107 C106 C105 0.5(4) . . . . ?
C96 C91 C92 F21 -177.7(2) . . . . ?
C96 C91 C92 C93 2.4(3) . . . . ?
C96 C91 B2 C109 68.9(2) . . . . ?
C96 C91 B2 C103 -52.3(3) . . . . ?
C96 C91 B2 C97 -169.0(2) . . . . ?
C96 C95 C94 F23 -179.7(2) . . . . ?
C96 C95 C94 C93 0.3(4) . . . . ?
C31 Si3 C28 C29 -53.4(2) . . . . ?
C31 Si3 C28 C30 -179.9(2) . . . . ?
C31 Si3 C25 C26 -55.9(3) . . . . ?
C31 Si3 C25 C27 73.7(3) . . . . ?
C16 Si2 C22 C24 -49.7(2) . . . . ?
C16 Si2 C22 C23 -176.91(17) . . . . ?
C16 Si2 C19 C21 82.4(2) . . . . ?
C16 Si2 C19 C20 -43.3(2) . . . . ?
C80 C79 C84 F11 178.6(2) . . . . ?
C80 C79 C84 C83 -0.6(4) . . . . ?
C80 C79 B1 C73 165.9(2) . . . . ?
C80 C79 B1 C67 -71.1(3) . . . . ?
C80 C79 B1 C85 52.9(3) . . . . ?
C80 C81 C82 F13 -179.5(3) . . . . ?
C80 C81 C82 C83 0.1(5) . . . . ?
C69 C70 C71 F4 -178.1(3) . . . . ?
C69 C70 C71 C72 1.1(4) . . . . ?
C7 C2 C3 C4 -1.6(4) . . . . ?
C90 C85 C86 F16 179.8(2) . . . . ?
C90 C85 C86 C87 2.3(3) . . . . ?
C90 C85 B1 C73 -98.4(2) . . . . ?
C90 C85 B1 C67 140.6(2) . . . . ?
C90 C85 B1 C79 24.1(3) . . . . ?
C90 C89 C88 F18 179.5(2) . . . . ?
C90 C89 C88 C87 2.3(4) . . . . ?
C110 C109 C114 F40 -179.9(2) . . . . ?
C110 C109 C114 C113 -0.2(4) . . . . ?
C110 C109 B2 C91 70.5(3) . . . . ?
C110 C109 B2 C103 -167.7(2) . . . . ?
C110 C109 B2 C97 -51.1(3) . . . . ?
C110 C111 C112 F38 179.9(2) . . . . ?
C110 C111 C112 C113 -1.3(4) . . . . ?
C84 C79 C80 F15 -178.9(2) . . . . ?
C84 C79 C80 C81 0.9(4) . . . . ?
C84 C79 B1 C73 -20.4(3) . . . . ?
C84 C79 B1 C67 102.6(3) . . . . ?
C84 C79 B1 C85 -133.4(2) . . . . ?
C84 C83 C82 F13 179.8(3) . . . . ?
C84 C83 C82 C81 0.2(5) . . . . ?
C4 C5 C6 C7 -1.3(5) . . . . ?
C104 C103 C108 F35 178.4(2) . . . . ?
C104 C103 C108 C107 -2.4(4) . . . . ?
C104 C103 B2 C109 52.8(3) . . . . ?
C104 C103 B2 C91 166.3(2) . . . . ?
C104 C103 B2 C97 -70.7(3) . . . . ?
C107 C106 C105 F32 178.9(2) . . . . ?
C107 C106 C105 C104 -1.1(4) . . . . ?
C97 C98 C99 F27 178.5(2) . . . . ?
C97 C98 C99 C100 -3.5(4) . . . . ?
C97 C102 C101 F29 177.1(2) . . . . ?
C97 C102 C101 C100 -1.4(4) . . . . ?
C22 Si2 C16 C17 -52.9(2) . . . . ?
C22 Si2 C16 C18 74.5(2) . . . . ?
C22 Si2 C19 C21 -46.6(2) . . . . ?
C22 Si2 C19 C20 -172.27(19) . . . . ?
C19 Si2 C16 C17 178.58(19) . . . . ?
C19 Si2 C16 C18 -54.0(2) . . . . ?
C19 Si2 C22 C24 77.0(2) . . . . ?
C19 Si2 C22 C23 -50.3(2) . . . . ?
C28 Si3 C31 C33 -177.2(2) . . . . ?
C28 Si3 C31 C32 -50.3(2) . . . . ?
C28 Si3 C25 C26 69.5(3) . . . . ?
C28 Si3 C25 C27 -160.9(3) . . . . ?
C12 N2 C1 N1 178.4(2) . . . . ?
C12 N2 C1 C2 0.1(4) . . . . ?
C94 C95 C96 F25 -179.8(2) . . . . ?
C94 C95 C96 C91 -0.1(4) . . . . ?
C54 C52 Si5A C49 -172.9(3) . . . . ?
C54 C52 Si5A C55 8.1(8) . . . . ?
C54 C52 Si5A As2A -56.9(5) . . . . ?
C88 C89 C90 F20 177.8(2) . . . . ?
C88 C89 C90 C85 -1.0(4) . . . . ?
C98 C97 C102 F30 177.9(2) . . . . ?
C98 C97 C102 C101 -2.0(4) . . . . ?
C98 C97 B2 C109 163.9(2) . . . . ?
C98 C97 B2 C91 50.1(3) . . . . ?
C98 C97 B2 C103 -73.4(3) . . . . ?
C49 Si5 C55 C57 53.4(3) . . . . ?
C49 Si5 C55 C56 -73.2(3) . . . . ?
C102 C97 C98 F26 -175.9(2) . . . . ?
C102 C97 C98 C99 4.5(4) . . . . ?
C102 C97 B2 C109 -23.6(3) . . . . ?
C102 C97 B2 C91 -137.4(2) . . . . ?
C102 C97 B2 C103 99.1(3) . . . . ?
C52 Si5 C49 C50 -74.9(3) . . . . ?
C52 Si5 C49 C51 52.3(2) . . . . ?
C52 Si5 C55 C57 -177.7(2) . . . . ?
C52 Si5 C55 C56 55.6(3) . . . . ?
B1 C73 C78 F10 9.0(3) . . . . ?
B1 C73 C78 C77 -169.0(2) . . . . ?
B1 C67 C72 F5 -2.2(3) . . . . ?
B1 C67 C72 C71 179.5(2) . . . . ?
B1 C67 C68 F1 4.8(3) . . . . ?
B1 C67 C68 C69 -175.8(2) . . . . ?
B1 C85 C86 F16 12.4(3) . . . . ?
B1 C85 C86 C87 -165.1(2) . . . . ?
B1 C85 C90 F20 -13.4(3) . . . . ?
B1 C85 C90 C89 165.3(2) . . . . ?
B1 C79 C80 F15 -4.4(4) . . . . ?
B1 C79 C80 C81 175.4(3) . . . . ?
B1 C79 C84 F11 4.6(4) . . . . ?
B1 C79 C84 C83 -174.6(2) . . . . ?
C55 Si5 C49 C50 50.8(3) . . . . ?
C55 Si5 C49 C51 178.0(2) . . . . ?
C25 Si3 C31 C33 -52.1(2) . . . . ?
C25 Si3 C31 C32 74.9(2) . . . . ?
C25 Si3 C28 C29 178.1(2) . . . . ?
C25 Si3 C28 C30 51.6(3) . . . . ?
B2 C109 C114 F40 -10.0(4) . . . . ?
B2 C109 C114 C113 169.8(2) . . . . ?
B2 C109 C110 F36 6.5(3) . . . . ?
B2 C109 C110 C111 -172.0(2) . . . . ?
B2 C91 C92 F21 -5.1(4) . . . . ?
B2 C91 C92 C93 175.0(2) . . . . ?
B2 C91 C96 F25 5.2(3) . . . . ?
B2 C91 C96 C95 -174.4(2) . . . . ?
B2 C103 C108 F35 4.9(4) . . . . ?
B2 C103 C108 C107 -175.9(2) . . . . ?
B2 C103 C104 F31 -4.4(3) . . . . ?
B2 C103 C104 C105 175.8(2) . . . . ?
B2 C97 C98 F26 -2.5(3) . . . . ?
B2 C97 C98 C99 177.9(2) . . . . ?
B2 C97 C102 F30 5.1(4) . . . . ?
B2 C97 C102 C101 -174.8(2) . . . . ?
C41 N3 C34 N4 -178.4(3) . . . . ?
C41 N3 C34 C35 0.3(5) . . . . ?
C41 N3 Si4 Si5 63.5(3) . . . . ?
C41 N3 Si4 N4 176.4(3) . . . . ?
C41 N3 Si4 As2 -61.6(3) . . . . ?
C101 C100 C99 F27 177.7(2) . . . . ?
C101 C100 C99 C98 -0.3(4) . . . . ?
C99 C100 C101 F29 -175.8(3) . . . . ?
C99 C100 C101 C102 2.7(4) . . . . ?
C57 C55 Si5A C49 20.8(7) . . . . ?
C57 C55 Si5A C52 -160.3(5) . . . . ?
C57 C55 Si5A As2A -67.5(4) . . . . ?
C56 C55 Si5A C49 -99.6(5) . . . . ?
C56 C55 Si5A C52 79.3(7) . . . . ?
C56 C55 Si5A As2A 172.1(3) . . . . ?
C53 C52 Si5A C49 70.2(5) . . . . ?
C53 C52 Si5A C55 -108.8(7) . . . . ?
C53 C52 Si5A As2A -173.8(3) . . . . ?
C64 Si6 C61 C62 -177.3(2) . . . . ?
C64 Si6 C61 C63 57.8(3) . . . . ?
C58 Si6 C61 C62 59.4(3) . . . . ?
C58 Si6 C61 C63 -65.6(3) . . . . ?
C66 C64 Si7 C61 70.3(5) . . . . ?
C66 C64 Si7 C58 162.5(4) . . . . ?
C66 C64 Si7 Si2A -48.0(5) . . . . ?
C65 C64 Si7 C61 -172.8(4) . . . . ?
C65 C64 Si7 C58 -80.6(4) . . . . ?
C65 C64 Si7 Si2A 68.9(5) . . . . ?
As2 Si6 C61 C62 -56.8(2) . . . . ?
As2 Si6 C61 C63 178.2(2) . . . . ?
Si4 Si5 C49 C50 169.5(2) . . . . ?
Si4 Si5 C49 C51 -63.3(2) . . . . ?
Si4 Si5 C55 C57 -65.2(2) . . . . ?
Si4 Si5 C55 C56 168.2(2) . . . . ?
Si4 N4 C34 N3 4.4(2) . . . . ?
Si4 N4 C34 C35 -174.4(2) . . . . ?
Si4 N4 C45 C48 -122.8(2) . . . . ?
Si4 N4 C45 C46 -3.8(3) . . . . ?
Si4 N4 C45 C47 114.7(2) . . . . ?
Si4 N3 C34 N4 -4.4(2) . . . . ?
Si4 N3 C34 C35 174.3(2) . . . . ?
Si4 N3 C41 C43 24.2(5) . . . . ?
Si4 N3 C41 C42 -93.9(3) . . . . ?
Si4 N3 C41 C44 142.0(3) . . . . ?
Si2A N4 C34 N3 -32.2(3) . . . . ?
Si2A N4 C34 C35 149.0(3) . . . . ?
Si2A N4 C45 C48 -73.2(3) . . . . ?
Si2A N4 C45 C46 45.7(4) . . . . ?
Si2A N4 C45 C47 164.3(3) . . . . ?
Si2A N3 C34 N4 27.8(2) . . . . ?
Si2A N3 C34 C35 -153.4(3) . . . . ?
Si2A N3 C41 C43 -27.8(5) . . . . ?
Si2A N3 C41 C42 -145.9(4) . . . . ?
Si2A N3 C41 C44 90.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
