# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_ga_91030c_a
_database_code_depnum_ccdc_archive 'CCDC 1971056'
loop_
_audit_author_name
_audit_author_address
'You Qing'
;Fudan university
China
;
_audit_update_record             
;
2020-02-22 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59 H82 B2 Cl N15 S2 Si2 Y2'
_chemical_formula_weight         1356.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
B B 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2153 0.2529 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.4654 1.5873 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   25.1705(5)
_cell_length_b                   13.2786(3)
_cell_length_c                   20.5853(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.8010(10)
_cell_angle_gamma                90
_cell_volume                     6876.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9619
_cell_measurement_theta_min      3.45
_cell_measurement_theta_max      54.86

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_F_000             2824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    2.586
_shelx_estimated_absorpt_T_min   0.613
_shelx_estimated_absorpt_T_max   0.653
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6320
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55483
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.274
_diffrn_reflns_theta_max         52.999
_diffrn_reflns_theta_full        52.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12130
_reflns_number_gt                10513
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+0.1974P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12130
_refine_ls_number_parameters     776
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.1056
_refine_ls_wR_factor_gt          0.0974
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_restrained_S_all      0.979
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.19742(2) 0.33456(2) 0.45148(2) 0.02720(8) Uani 1 1 d . . . . .
Y2 Y 0.38156(2) 0.57112(2) 0.32648(2) 0.02525(8) Uani 1 1 d . . . . .
B1 B 0.10412(13) 0.1498(2) 0.48146(16) 0.0393(7) Uani 1 1 d . . . . .
B2 B 0.49309(11) 0.5480(2) 0.23368(14) 0.0301(6) Uani 1 1 d . . . . .
N1 N 0.14041(9) 0.16603(15) 0.54256(10) 0.0335(5) Uani 1 1 d . . . . .
N2 N 0.18681(8) 0.22065(16) 0.54024(10) 0.0330(5) Uani 1 1 d . . . . .
N3 N 0.07480(9) 0.24674(18) 0.46156(12) 0.0432(6) Uani 1 1 d . . . . .
N4 N 0.10151(9) 0.33350(16) 0.44449(11) 0.0369(5) Uani 1 1 d . . . . .
N5 N 0.13686(9) 0.11211(16) 0.42419(10) 0.0358(5) Uani 1 1 d . . . . .
N6 N 0.17293(8) 0.17422(16) 0.39411(10) 0.0333(5) Uani 1 1 d . . . . .
N7 N 0.51053(8) 0.56050(14) 0.30579(10) 0.0290(4) Uani 1 1 d . . . . .
N8 N 0.47531(8) 0.58743(15) 0.35219(10) 0.0300(4) Uani 1 1 d . . . . .
N9 N 0.46053(8) 0.45024(14) 0.22589(9) 0.0271(4) Uani 1 1 d . . . . .
N10 N 0.41545(8) 0.43392(13) 0.26087(10) 0.0275(4) Uani 1 1 d . . . . .
N11 N 0.45957(8) 0.63763(14) 0.20891(9) 0.0290(4) Uani 1 1 d . . . . .
N12 N 0.40935(8) 0.65520(14) 0.23129(10) 0.0294(4) Uani 1 1 d . . . . .
N13 N 0.19923(8) 0.47794(15) 0.50904(10) 0.0312(4) Uani 1 1 d . . . . .
N14 N 0.29463(8) 0.32524(14) 0.44758(9) 0.0271(4) Uani 1 1 d . . . . .
N15 N 0.28910(7) 0.53146(14) 0.29694(9) 0.0243(4) Uani 1 1 d . . . . .
Si1 Si 0.16587(3) 0.51216(6) 0.57736(3) 0.03715(17) Uani 1 1 d . . . . .
Si2 Si 0.24150(3) 0.56161(5) 0.47486(3) 0.02855(15) Uani 1 1 d . . . . .
S1 S 0.38668(2) 0.42349(4) 0.42290(3) 0.03074(14) Uani 1 1 d . . . . .
S2 S 0.20309(3) 0.42317(5) 0.32986(3) 0.03314(15) Uani 1 1 d . . . . .
C1 C 0.08964(14) 0.0649(2) 0.62276(16) 0.0579(9) Uani 1 1 d . . . . .
H1A H 0.0937 0.0471 0.6688 0.087 Uiso 1 1 calc R U . . .
H1B H 0.0886 0.0033 0.5965 0.087 Uiso 1 1 calc R U . . .
H1C H 0.0565 0.1025 0.6155 0.087 Uiso 1 1 calc R U . . .
C2 C 0.13559(12) 0.1285(2) 0.60358(13) 0.0396(6) Uani 1 1 d . . . . .
C3 C 0.17861(12) 0.1593(2) 0.64046(13) 0.0410(6) Uani 1 1 d . . . . .
H3 H 0.1856 0.1447 0.6851 0.049 Uiso 1 1 calc R U . . .
C4 C 0.21016(11) 0.21625(19) 0.60000(12) 0.0343(6) Uani 1 1 d . . . . .
C5 C 0.26237(11) 0.2632(2) 0.61469(13) 0.0406(6) Uani 1 1 d . . . . .
H5A H 0.2907 0.2156 0.6047 0.061 Uiso 1 1 calc R U . . .
H5B H 0.2650 0.2812 0.6609 0.061 Uiso 1 1 calc R U . . .
H5C H 0.2660 0.3241 0.5883 0.061 Uiso 1 1 calc R U . . .
C6 C -0.01821(15) 0.1825(4) 0.4682(4) 0.120(2) Uani 1 1 d . . . . .
H6A H -0.0121 0.1246 0.4399 0.181 Uiso 1 1 calc R U . . .
H6B H -0.0541 0.2089 0.4594 0.181 Uiso 1 1 calc R U . . .
H6C H -0.0147 0.1613 0.5137 0.181 Uiso 1 1 calc R U . . .
C7 C 0.02213(12) 0.2633(3) 0.4552(2) 0.0647(10) Uani 1 1 d . . . . .
C8 C 0.01449(12) 0.3608(3) 0.4350(2) 0.0643(10) Uani 1 1 d . . . . .
H8 H -0.0186 0.3936 0.4267 0.077 Uiso 1 1 calc R U . . .
C9 C 0.06453(11) 0.4017(2) 0.42900(15) 0.0443(7) Uani 1 1 d . . . . .
C10 C 0.07826(12) 0.5060(2) 0.40732(17) 0.0539(8) Uani 1 1 d . . . . .
H10A H 0.1085 0.5312 0.4337 0.081 Uiso 1 1 calc R U . . .
H10B H 0.0476 0.5504 0.4125 0.081 Uiso 1 1 calc R U . . .
H10C H 0.0877 0.5045 0.3615 0.081 Uiso 1 1 calc R U . . .
C11 C 0.09771(16) -0.0613(2) 0.41223(17) 0.0632(10) Uani 1 1 d . . . . .
H11A H 0.1059 -0.0789 0.4577 0.095 Uiso 1 1 calc R U . . .
H11B H 0.1036 -0.1200 0.3846 0.095 Uiso 1 1 calc R U . . .
H11C H 0.0605 -0.0400 0.4076 0.095 Uiso 1 1 calc R U . . .
C12 C 0.13311(12) 0.0230(2) 0.39220(13) 0.0448(7) Uani 1 1 d . . . . .
C13 C 0.16644(13) 0.0266(2) 0.34037(14) 0.0485(7) Uani 1 1 d . . . . .
H13 H 0.1723 -0.0251 0.3095 0.058 Uiso 1 1 calc R U . . .
C14 C 0.18975(11) 0.1214(2) 0.34265(12) 0.0374(6) Uani 1 1 d . . . . .
C15 C 0.22661(12) 0.1654(2) 0.29495(13) 0.0436(7) Uani 1 1 d . . . . .
H15A H 0.2062 0.1877 0.2562 0.065 Uiso 1 1 calc R U . . .
H15B H 0.2525 0.1144 0.2826 0.065 Uiso 1 1 calc R U . . .
H15C H 0.2453 0.2231 0.3147 0.065 Uiso 1 1 calc R U . . .
C16 C 0.60662(11) 0.5161(2) 0.29621(16) 0.0467(7) Uani 1 1 d . . . . .
H16A H 0.5999 0.4520 0.2739 0.070 Uiso 1 1 calc R U . . .
H16B H 0.6376 0.5092 0.3259 0.070 Uiso 1 1 calc R U . . .
H16C H 0.6135 0.5686 0.2641 0.070 Uiso 1 1 calc R U . . .
C17 C 0.55896(10) 0.54450(17) 0.33418(13) 0.0331(6) Uani 1 1 d . . . . .
C18 C 0.55538(11) 0.56310(18) 0.39917(14) 0.0370(6) Uani 1 1 d . . . . .
H18 H 0.5832 0.5582 0.4312 0.044 Uiso 1 1 calc R U . . .
C19 C 0.50319(11) 0.59043(18) 0.40915(12) 0.0335(6) Uani 1 1 d . . . . .
C20 C 0.47819(12) 0.6239(2) 0.47066(13) 0.0434(7) Uani 1 1 d . . . . .
H20A H 0.4622 0.6906 0.4641 0.065 Uiso 1 1 calc R U . . .
H20B H 0.5054 0.6274 0.5057 0.065 Uiso 1 1 calc R U . . .
H20C H 0.4506 0.5757 0.4824 0.065 Uiso 1 1 calc R U . . .
C21 C 0.51811(12) 0.3610(2) 0.14782(16) 0.0490(7) Uani 1 1 d . . . . .
H21A H 0.5181 0.4181 0.1176 0.073 Uiso 1 1 calc R U . . .
H21B H 0.5160 0.2979 0.1231 0.073 Uiso 1 1 calc R U . . .
H21C H 0.5510 0.3618 0.1747 0.073 Uiso 1 1 calc R U . . .
C22 C 0.47140(10) 0.36888(18) 0.19049(12) 0.0332(5) Uani 1 1 d . . . . .
C23 C 0.43244(11) 0.29809(18) 0.20133(13) 0.0355(6) Uani 1 1 d . . . . .
H23 H 0.4294 0.2331 0.1822 0.043 Uiso 1 1 calc R U . . .
C24 C 0.39876(10) 0.34055(16) 0.24551(12) 0.0288(5) Uani 1 1 d . . . . .
C25 C 0.35051(11) 0.29470(19) 0.27408(13) 0.0352(6) Uani 1 1 d . . . . .
H25A H 0.3583 0.2770 0.3196 0.053 Uiso 1 1 calc R U . . .
H25B H 0.3405 0.2339 0.2497 0.053 Uiso 1 1 calc R U . . .
H25C H 0.3211 0.3432 0.2717 0.053 Uiso 1 1 calc R U . . .
C26 C 0.52006(12) 0.7040(2) 0.12498(15) 0.0483(7) Uani 1 1 d . . . . .
H26A H 0.5500 0.7063 0.1565 0.072 Uiso 1 1 calc R U . . .
H26B H 0.5210 0.7635 0.0969 0.072 Uiso 1 1 calc R U . . .
H26C H 0.5226 0.6430 0.0984 0.072 Uiso 1 1 calc R U . . .
C27 C 0.46929(11) 0.70253(19) 0.16014(12) 0.0343(6) Uani 1 1 d . . . . .
C28 C 0.42489(11) 0.76195(19) 0.15105(13) 0.0395(6) Uani 1 1 d . . . . .
H28 H 0.4201 0.8144 0.1200 0.047 Uiso 1 1 calc R U . . .
C29 C 0.38861(11) 0.73058(18) 0.19568(12) 0.0335(6) Uani 1 1 d . . . . .
C30 C 0.33327(11) 0.7677(2) 0.20578(15) 0.0437(7) Uani 1 1 d . . . . .
H30A H 0.3076 0.7194 0.1871 0.066 Uiso 1 1 calc R U . . .
H30B H 0.3284 0.8332 0.1844 0.066 Uiso 1 1 calc R U . . .
H30C H 0.3276 0.7749 0.2524 0.066 Uiso 1 1 calc R U . . .
C31 C 0.10955(14) 0.4263(2) 0.59538(18) 0.0581(9) Uani 1 1 d . . . . .
H31A H 0.0833 0.4280 0.5592 0.087 Uiso 1 1 calc R U . . .
H31B H 0.0928 0.4484 0.6353 0.087 Uiso 1 1 calc R U . . .
H31C H 0.1229 0.3575 0.6011 0.087 Uiso 1 1 calc R U . . .
C32 C 0.13783(12) 0.6425(2) 0.57022(15) 0.0470(7) Uani 1 1 d . . . . .
H32A H 0.1669 0.6912 0.5676 0.071 Uiso 1 1 calc R U . . .
H32B H 0.1169 0.6573 0.6084 0.071 Uiso 1 1 calc R U . . .
H32C H 0.1150 0.6472 0.5309 0.071 Uiso 1 1 calc R U . . .
C33 C 0.20938(15) 0.5149(3) 0.65294(14) 0.0611(9) Uani 1 1 d . . . . .
H33A H 0.2271 0.4497 0.6586 0.092 Uiso 1 1 calc R U . . .
H33B H 0.1876 0.5285 0.6906 0.092 Uiso 1 1 calc R U . . .
H33C H 0.2362 0.5680 0.6492 0.092 Uiso 1 1 calc R U . . .
C34 C 0.20994(12) 0.66645(19) 0.42649(14) 0.0402(6) Uani 1 1 d . . . . .
H34A H 0.1850 0.6383 0.3937 0.060 Uiso 1 1 calc R U . . .
H34B H 0.2375 0.7049 0.4049 0.060 Uiso 1 1 calc R U . . .
H34C H 0.1907 0.7110 0.4556 0.060 Uiso 1 1 calc R U . . .
C35 C 0.29230(12) 0.6160(2) 0.53286(13) 0.0463(7) Uani 1 1 d . . . . .
H35A H 0.2750 0.6629 0.5623 0.069 Uiso 1 1 calc R U . . .
H35B H 0.3192 0.6521 0.5086 0.069 Uiso 1 1 calc R U . . .
H35C H 0.3093 0.5617 0.5581 0.069 Uiso 1 1 calc R U . . .
C36 C 0.28565(9) 0.49829(17) 0.41093(11) 0.0255(5) Uani 1 1 d . . . . .
H36 H 0.3135 0.5508 0.4048 0.031 Uiso 1 1 calc R U . . .
C37 C 0.41035(15) -0.0378(3) 0.51548(19) 0.0659(10) Uani 1 1 d . . . . .
H37A H 0.4044 -0.0537 0.5612 0.099 Uiso 1 1 calc R U . . .
H37B H 0.4485 -0.0286 0.5092 0.099 Uiso 1 1 calc R U . . .
H37C H 0.3972 -0.0932 0.4880 0.099 Uiso 1 1 calc R U . . .
C38 C 0.38096(12) 0.0584(2) 0.49701(15) 0.0438(7) Uani 1 1 d . . . . .
C39 C 0.34079(13) 0.0586(2) 0.44969(16) 0.0496(7) Uani 1 1 d . . . . .
H39 H 0.3320 -0.0023 0.4276 0.059 Uiso 1 1 calc R U . . .
C40 C 0.31302(12) 0.1458(2) 0.43373(14) 0.0428(7) Uani 1 1 d . . . . .
H40 H 0.2852 0.1434 0.4015 0.051 Uiso 1 1 calc R U . . .
C41 C 0.32527(10) 0.23618(18) 0.46403(11) 0.0288(5) Uani 1 1 d . . . . .
C42 C 0.36512(11) 0.2361(2) 0.51172(12) 0.0364(6) Uani 1 1 d . . . . .
H42 H 0.3741 0.2969 0.5338 0.044 Uiso 1 1 calc R U . . .
C43 C 0.39207(11) 0.1483(2) 0.52764(14) 0.0426(7) Uani 1 1 d . . . . .
H43 H 0.4192 0.1502 0.5608 0.051 Uiso 1 1 calc R U . . .
C44 C 0.31892(9) 0.40752(17) 0.43041(10) 0.0251(5) Uani 1 1 d . . . . .
C45 C 0.21228(16) 0.5840(2) 0.03340(15) 0.0592(9) Uani 1 1 d . . . . .
H45A H 0.2370 0.6266 0.0099 0.089 Uiso 1 1 calc R U . . .
H45B H 0.1771 0.6157 0.0329 0.089 Uiso 1 1 calc R U . . .
H45C H 0.2097 0.5179 0.0124 0.089 Uiso 1 1 calc R U . . .
C46 C 0.23233(12) 0.57133(18) 0.10277(13) 0.0383(6) Uani 1 1 d . . . . .
C47 C 0.27927(11) 0.5209(2) 0.11682(12) 0.0380(6) Uani 1 1 d . . . . .
H47 H 0.2995 0.4957 0.0822 0.046 Uiso 1 1 calc R U . . .
C48 C 0.29741(10) 0.50620(18) 0.18024(11) 0.0315(5) Uani 1 1 d . . . . .
H48 H 0.3302 0.4725 0.1886 0.038 Uiso 1 1 calc R U . . .
C49 C 0.26810(9) 0.54025(17) 0.23152(11) 0.0268(5) Uani 1 1 d . . . . .
C50 C 0.22115(10) 0.59274(18) 0.21823(12) 0.0328(5) Uani 1 1 d . . . . .
H50 H 0.2010 0.6182 0.2529 0.039 Uiso 1 1 calc R U . . .
C51 C 0.20382(11) 0.6078(2) 0.15440(13) 0.0386(6) Uani 1 1 d . . . . .
H51 H 0.1718 0.6439 0.1458 0.046 Uiso 1 1 calc R U . . .
C52 C 0.26146(9) 0.48873(16) 0.34243(11) 0.0247(5) Uani 1 1 d . . . . .
C53 C 1.0710(2) 0.2352(5) 0.2719(3) 0.1119(18) Uani 1 1 d . . . . .
H53A H 1.0873 0.2301 0.2294 0.168 Uiso 1 1 calc R U . . .
H53B H 1.0780 0.1734 0.2967 0.168 Uiso 1 1 calc R U . . .
H53C H 1.0862 0.2929 0.2957 0.168 Uiso 1 1 calc R U . . .
C54 C 1.01345(17) 0.2491(3) 0.26268(19) 0.0727(10) Uani 1 1 d . . . . .
C55 C 0.9790(2) 0.1671(4) 0.2567(3) 0.0991(15) Uani 1 1 d . . . . .
H55 H 0.9932 0.1008 0.2580 0.119 Uiso 1 1 calc R U . . .
C56 C 0.9247(2) 0.1804(4) 0.2487(3) 0.1026(16) Uani 1 1 d . . . . .
H56 H 0.9022 0.1233 0.2436 0.123 Uiso 1 1 calc R U . . .
C57 C 0.90314(19) 0.2738(4) 0.2482(2) 0.0860(12) Uani 1 1 d . . . . .
H57 H 0.8658 0.2825 0.2428 0.103 Uiso 1 1 calc R U . . .
C58 C 0.9358(2) 0.3556(4) 0.2557(2) 0.0849(12) Uani 1 1 d . . . . .
H58 H 0.9212 0.4216 0.2559 0.102 Uiso 1 1 calc R U . . .
C59 C 0.9900(2) 0.3418(3) 0.2628(2) 0.0818(12) Uani 1 1 d . . . . .
H59 H 1.0121 0.3995 0.2680 0.098 Uiso 1 1 calc R U . . .
H2 H 0.5300(9) 0.5381(17) 0.2025(12) 0.022(6) Uiso 1 1 d . . . . .
H1 H 0.0740(11) 0.0962(19) 0.4947(13) 0.034(7) Uiso 1 1 d . . . . .
Cl1 Cl 0.35806(3) 0.73456(5) 0.38443(3) 0.04274(16) Uani 1 1 d . . . . .


_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
Y1 N13 2.242(2) . ?
Y1 N2 2.393(2) . ?
Y1 N4 2.414(2) . ?
Y1 N14 2.454(2) . ?
Y1 N6 2.502(2) . ?
Y1 S2 2.7739(6) . ?
Y1 Si2 3.2433(7) . ?
Y2 N12 2.379(2) . ?
Y2 N8 2.412(2) . ?
Y2 N10 2.4379(19) . ?
Y2 N15 2.4442(19) . ?
Y2 Cl1 2.5548(6) . ?
Y2 S1 2.7898(6) . ?
B1 N3 1.533(4) . ?
B1 N5 1.543(4) . ?
B1 N1 1.546(4) . ?
B1 H1 1.08(3) . ?
B2 N11 1.537(3) . ?
B2 N9 1.541(3) . ?
B2 N7 1.544(3) . ?
B2 H2 1.15(2) . ?
N1 C2 1.360(3) . ?
N1 N2 1.377(3) . ?
N2 C4 1.348(3) . ?
N3 C7 1.346(4) . ?
N3 N4 1.385(3) . ?
N4 C9 1.331(4) . ?
N5 C12 1.356(3) . ?
N5 N6 1.387(3) . ?
N6 C14 1.350(3) . ?
N7 C17 1.352(3) . ?
N7 N8 1.371(3) . ?
N8 C19 1.348(3) . ?
N9 C22 1.336(3) . ?
N9 N10 1.380(3) . ?
N10 C24 1.344(3) . ?
N11 C27 1.351(3) . ?
N11 N12 1.379(3) . ?
N12 C29 1.337(3) . ?
N13 Si2 1.706(2) . ?
N13 Si1 1.722(2) . ?
N14 C44 1.306(3) . ?
N14 C41 1.446(3) . ?
N15 C52 1.313(3) . ?
N15 C49 1.436(3) . ?
Si1 C31 1.866(3) . ?
Si1 C32 1.873(3) . ?
Si1 C33 1.875(3) . ?
Si2 C35 1.867(3) . ?
Si2 C34 1.874(3) . ?
Si2 C36 1.941(2) . ?
S1 C44 1.730(2) . ?
S2 C52 1.720(2) . ?
C1 C2 1.496(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.365(4) . ?
C3 C4 1.392(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.478(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.508(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.372(5) . ?
C8 C9 1.381(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.498(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.496(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.379(4) . ?
C13 C14 1.389(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.491(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.500(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.366(4) . ?
C18 C19 1.384(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.499(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.493(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.382(4) . ?
C23 C24 1.383(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.495(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.488(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.376(4) . ?
C28 C29 1.380(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.498(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C44 1.515(3) . ?
C36 C52 1.523(3) . ?
C36 H36 1.0000 . ?
C37 C38 1.518(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C43 1.375(4) . ?
C38 C39 1.382(4) . ?
C39 C40 1.387(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.383(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.381(3) . ?
C42 C43 1.383(4) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C45 C46 1.509(4) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.381(4) . ?
C46 C51 1.388(4) . ?
C47 C48 1.383(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.383(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.392(3) . ?
C50 C51 1.386(3) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C53 C54 1.467(6) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C59 1.364(6) . ?
C54 C55 1.395(6) . ?
C55 C56 1.384(7) . ?
C55 H55 0.9500 . ?
C56 C57 1.354(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.367(6) . ?
C57 H57 0.9500 . ?
C58 C59 1.380(6) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?

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
N13 Y1 N2 97.70(7) . . ?
N13 Y1 N4 92.29(7) . . ?
N2 Y1 N4 84.63(7) . . ?
N13 Y1 N14 93.24(7) . . ?
N2 Y1 N14 97.38(7) . . ?
N4 Y1 N14 173.81(7) . . ?
N13 Y1 N6 166.51(7) . . ?
N2 Y1 N6 77.93(7) . . ?
N4 Y1 N6 74.68(7) . . ?
N14 Y1 N6 99.95(7) . . ?
N13 Y1 S2 96.66(5) . . ?
N2 Y1 S2 165.28(5) . . ?
N4 Y1 S2 91.63(5) . . ?
N14 Y1 S2 84.97(5) . . ?
N6 Y1 S2 87.36(5) . . ?
N13 Y1 Si2 29.67(5) . . ?
N2 Y1 Si2 121.33(5) . . ?
N4 Y1 Si2 110.55(5) . . ?
N14 Y1 Si2 73.43(5) . . ?
N6 Y1 Si2 159.89(5) . . ?
S2 Y1 Si2 73.298(18) . . ?
N12 Y2 N8 80.08(7) . . ?
N12 Y2 N10 77.14(6) . . ?
N8 Y2 N10 80.31(7) . . ?
N12 Y2 N15 101.45(7) . . ?
N8 Y2 N15 172.44(6) . . ?
N10 Y2 N15 92.76(6) . . ?
N12 Y2 Cl1 93.69(5) . . ?
N8 Y2 Cl1 93.47(5) . . ?
N10 Y2 Cl1 169.63(5) . . ?
N15 Y2 Cl1 93.82(5) . . ?
N12 Y2 S1 155.15(5) . . ?
N8 Y2 S1 83.34(5) . . ?
N10 Y2 S1 81.95(5) . . ?
N15 Y2 S1 92.75(4) . . ?
Cl1 Y2 S1 105.72(2) . . ?
N3 B1 N5 109.4(2) . . ?
N3 B1 N1 111.5(2) . . ?
N5 B1 N1 110.5(2) . . ?
N3 B1 H1 106.5(14) . . ?
N5 B1 H1 112.0(14) . . ?
N1 B1 H1 106.7(14) . . ?
N11 B2 N9 109.5(2) . . ?
N11 B2 N7 111.9(2) . . ?
N9 B2 N7 108.97(19) . . ?
N11 B2 H2 110.3(12) . . ?
N9 B2 H2 106.3(12) . . ?
N7 B2 H2 109.7(12) . . ?
C2 N1 N2 109.0(2) . . ?
C2 N1 B1 129.2(2) . . ?
N2 N1 B1 121.69(19) . . ?
C4 N2 N1 106.94(19) . . ?
C4 N2 Y1 131.94(17) . . ?
N1 N2 Y1 118.33(14) . . ?
C7 N3 N4 108.9(2) . . ?
C7 N3 B1 128.9(2) . . ?
N4 N3 B1 122.2(2) . . ?
C9 N4 N3 106.6(2) . . ?
C9 N4 Y1 134.51(17) . . ?
N3 N4 Y1 118.84(16) . . ?
C12 N5 N6 109.8(2) . . ?
C12 N5 B1 128.6(2) . . ?
N6 N5 B1 121.4(2) . . ?
C14 N6 N5 105.5(2) . . ?
C14 N6 Y1 137.20(16) . . ?
N5 N6 Y1 116.77(15) . . ?
C17 N7 N8 109.5(2) . . ?
C17 N7 B2 128.6(2) . . ?
N8 N7 B2 121.84(19) . . ?
C19 N8 N7 106.5(2) . . ?
C19 N8 Y2 132.27(17) . . ?
N7 N8 Y2 118.25(14) . . ?
C22 N9 N10 110.08(19) . . ?
C22 N9 B2 128.4(2) . . ?
N10 N9 B2 121.42(19) . . ?
C24 N10 N9 106.16(19) . . ?
C24 N10 Y2 135.04(16) . . ?
N9 N10 Y2 118.65(13) . . ?
C27 N11 N12 109.2(2) . . ?
C27 N11 B2 129.1(2) . . ?
N12 N11 B2 121.32(18) . . ?
C29 N12 N11 106.85(19) . . ?
C29 N12 Y2 133.07(17) . . ?
N11 N12 Y2 119.48(14) . . ?
Si2 N13 Si1 119.45(12) . . ?
Si2 N13 Y1 109.73(10) . . ?
Si1 N13 Y1 130.82(11) . . ?
C44 N14 C41 119.8(2) . . ?
C44 N14 Y1 116.26(15) . . ?
C41 N14 Y1 123.96(14) . . ?
C52 N15 C49 121.09(19) . . ?
C52 N15 Y2 115.93(14) . . ?
C49 N15 Y2 122.37(14) . . ?
N13 Si1 C31 113.22(13) . . ?
N13 Si1 C32 111.84(12) . . ?
C31 Si1 C32 107.05(15) . . ?
N13 Si1 C33 113.33(13) . . ?
C31 Si1 C33 105.95(17) . . ?
C32 Si1 C33 104.83(15) . . ?
N13 Si2 C35 114.32(12) . . ?
N13 Si2 C34 116.33(12) . . ?
C35 Si2 C34 108.83(14) . . ?
N13 Si2 C36 112.05(10) . . ?
C35 Si2 C36 101.90(12) . . ?
C34 Si2 C36 101.76(11) . . ?
N13 Si2 Y1 40.60(7) . . ?
C35 Si2 Y1 132.75(11) . . ?
C34 Si2 Y1 118.32(9) . . ?
C36 Si2 Y1 72.36(7) . . ?
C44 S1 Y2 97.24(8) . . ?
C52 S2 Y1 98.44(8) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 108.2(2) . . ?
N1 C2 C1 122.9(3) . . ?
C3 C2 C1 128.9(3) . . ?
C2 C3 C4 106.7(2) . . ?
C2 C3 H3 126.7 . . ?
C4 C3 H3 126.7 . . ?
N2 C4 C3 109.2(2) . . ?
N2 C4 C5 121.9(2) . . ?
C3 C4 C5 128.9(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 108.2(3) . . ?
N3 C7 C6 122.2(3) . . ?
C8 C7 C6 129.6(3) . . ?
C7 C8 C9 106.2(3) . . ?
C7 C8 H8 126.9 . . ?
C9 C8 H8 126.9 . . ?
N4 C9 C8 110.1(3) . . ?
N4 C9 C10 122.3(2) . . ?
C8 C9 C10 127.6(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 C13 108.1(2) . . ?
N5 C12 C11 123.5(3) . . ?
C13 C12 C11 128.4(3) . . ?
C12 C13 C14 105.8(2) . . ?
C12 C13 H13 127.1 . . ?
C14 C13 H13 127.1 . . ?
N6 C14 C13 110.8(2) . . ?
N6 C14 C15 122.0(2) . . ?
C13 C14 C15 127.1(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N7 C17 C18 108.0(2) . . ?
N7 C17 C16 122.6(2) . . ?
C18 C17 C16 129.3(2) . . ?
C17 C18 C19 106.5(2) . . ?
C17 C18 H18 126.7 . . ?
C19 C18 H18 126.7 . . ?
N8 C19 C18 109.5(2) . . ?
N8 C19 C20 121.5(2) . . ?
C18 C19 C20 128.9(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N9 C22 C23 107.7(2) . . ?
N9 C22 C21 123.8(2) . . ?
C23 C22 C21 128.6(2) . . ?
C22 C23 C24 106.4(2) . . ?
C22 C23 H23 126.8 . . ?
C24 C23 H23 126.8 . . ?
N10 C24 C23 109.7(2) . . ?
N10 C24 C25 122.3(2) . . ?
C23 C24 C25 127.9(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N11 C27 C28 107.5(2) . . ?
N11 C27 C26 123.2(2) . . ?
C28 C27 C26 129.2(2) . . ?
C27 C28 C29 106.7(2) . . ?
C27 C28 H28 126.6 . . ?
C29 C28 H28 126.6 . . ?
N12 C29 C28 109.6(2) . . ?
N12 C29 C30 121.3(2) . . ?
C28 C29 C30 129.1(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si2 C34 H34A 109.5 . . ?
Si2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si2 C35 H35A 109.5 . . ?
Si2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C44 C36 C52 112.35(18) . . ?
C44 C36 Si2 119.27(15) . . ?
C52 C36 Si2 116.31(16) . . ?
C44 C36 H36 101.7 . . ?
C52 C36 H36 101.7 . . ?
Si2 C36 H36 101.7 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C43 C38 C39 117.1(3) . . ?
C43 C38 C37 121.7(3) . . ?
C39 C38 C37 121.2(3) . . ?
C38 C39 C40 121.4(3) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 H39 119.3 . . ?
C41 C40 C39 120.9(3) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C42 C41 C40 117.8(2) . . ?
C42 C41 N14 122.5(2) . . ?
C40 C41 N14 119.6(2) . . ?
C41 C42 C43 120.6(3) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C38 C43 C42 122.2(3) . . ?
C38 C43 H43 118.9 . . ?
C42 C43 H43 118.9 . . ?
N14 C44 C36 118.5(2) . . ?
N14 C44 S1 126.72(19) . . ?
C36 C44 S1 114.66(16) . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C51 117.9(2) . . ?
C47 C46 C45 120.7(3) . . ?
C51 C46 C45 121.3(3) . . ?
C46 C47 C48 121.4(2) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 H47 119.3 . . ?
C49 C48 C47 120.4(2) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C48 C49 C50 118.9(2) . . ?
C48 C49 N15 120.0(2) . . ?
C50 C49 N15 120.7(2) . . ?
C51 C50 C49 119.9(2) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C51 C46 121.4(3) . . ?
C50 C51 H51 119.3 . . ?
C46 C51 H51 119.3 . . ?
N15 C52 C36 114.8(2) . . ?
N15 C52 S2 125.49(17) . . ?
C36 C52 S2 119.73(16) . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C59 C54 C55 115.9(4) . . ?
C59 C54 C53 122.6(5) . . ?
C55 C54 C53 121.4(4) . . ?
C56 C55 C54 121.3(5) . . ?
C56 C55 H55 119.3 . . ?
C54 C55 H55 119.3 . . ?
C57 C56 C55 120.8(5) . . ?
C57 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C56 C57 C58 119.1(5) . . ?
C56 C57 H57 120.4 . . ?
C58 C57 H57 120.4 . . ?
C57 C58 C59 119.7(5) . . ?
C57 C58 H58 120.1 . . ?
C59 C58 H58 120.1 . . ?
C54 C59 C58 123.1(5) . . ?
C54 C59 H59 118.5 . . ?
C58 C59 H59 118.5 . . ?

_refine_diff_density_max         0.469
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.056



####################################################################### 
# 
# 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_ga_91126j_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1985707'
loop_
_audit_author_name
_audit_author_address
'You Qing'
;Fudan university
China
;
_audit_update_record             
;
2020-02-22 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C101 H142 B5 K N30 O2 S9 Si3 Y4'
_chemical_formula_weight         2630.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
B B 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3778 0.8310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2153 0.2529 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.4654 1.5873 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.1551(10)
_cell_length_b                   19.7674(14)
_cell_length_c                   32.281(2)
_cell_angle_alpha                73.351(2)
_cell_angle_beta                 89.229(2)
_cell_angle_gamma                71.840(2)
_cell_volume                     8194.1(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9232
_cell_measurement_theta_min      3.64
_cell_measurement_theta_max      58.68

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_F_000             2720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.462
_shelx_estimated_absorpt_T_min   0.694
_shelx_estimated_absorpt_T_max   0.757
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.5767
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            104277
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.764
_diffrn_reflns_theta_max         53.000
_diffrn_reflns_theta_full        53.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             28933
_reflns_number_gt                23292
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²+0.7272P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         28933
_refine_ls_number_parameters     1451
_refine_ls_number_restraints     1328
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0684
_refine_ls_wR_factor_ref         0.2560
_refine_ls_wR_factor_gt          0.2393
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.72726(2) 0.69582(2) 0.09274(2) 0.03557(12) Uani 1 1 d . . . . .
Y2 Y 0.89020(3) 0.31163(2) 0.22485(2) 0.05119(14) Uani 1 1 d . . . . .
Y3 Y 0.85959(3) 0.60526(2) 0.32046(2) 0.04571(13) Uani 1 1 d . . . . .
Y4 Y 0.5000 0.5000 0.5000 0.0626(2) Uani 1 2 d S . P . .
Y5 Y 0.0000 1.0000 1.0000 0.04258(16) Uani 1 2 d S . P . .
K1 K 0.69072(11) 0.54305(8) 0.22637(4) 0.0292(4) Uani 0.555(3) 1 d . . P A 1
K1' K 0.98302(12) 0.52822(12) 0.20073(6) 0.0382(6) Uani 0.445(3) 1 d . . P A 2
B1 B 0.6690(4) 0.7362(3) -0.01848(17) 0.0450(11) Uani 1 1 d . . . . .
B2 B 0.9378(7) 0.1253(4) 0.2847(3) 0.084(2) Uani 1 1 d D . . . .
B3 B 0.8384(5) 0.7453(4) 0.3712(2) 0.0614(15) Uani 1 1 d . . . . .
B4 B 0.7175(5) 0.3779(4) 0.5567(2) 0.0661(18) Uani 1 1 d D . . . .
B5 B 0.2199(3) 0.8797(3) 0.98536(18) 0.0424(11) Uani 1 1 d . . . . .
N1 N 0.6514(3) 0.8101(2) -0.00854(11) 0.0416(8) Uani 1 1 d . . . . .
N2 N 0.6615(2) 0.81221(19) 0.03394(11) 0.0385(8) Uani 1 1 d . . . . .
N3 N 0.7798(3) 0.6878(2) -0.00703(12) 0.0468(9) Uani 1 1 d . . . . .
N4 N 0.8254(3) 0.6683(2) 0.03360(12) 0.0424(8) Uani 1 1 d . . . . .
N5 N 0.6015(3) 0.6935(2) 0.00736(12) 0.0425(8) Uani 1 1 d . . . . .
N6 N 0.6066(3) 0.6717(2) 0.05163(12) 0.0410(8) Uani 1 1 d . . . . .
N7 N 0.9208(4) 0.1317(3) 0.2372(2) 0.0771(15) Uani 1 1 d . . . . .
N8 N 0.9067(4) 0.1981(2) 0.20553(17) 0.0680(13) Uani 1 1 d . . . . .
N9 N 1.0277(5) 0.1479(3) 0.29188(19) 0.0860(16) Uani 1 1 d . . . . .
N10 N 1.0318(4) 0.2192(3) 0.27169(15) 0.0652(12) Uani 1 1 d . . . . .
N11 N 0.8461(5) 0.1711(3) 0.30133(19) 0.0912(18) Uani 1 1 d . . . . .
N12 N 0.8064(4) 0.2475(3) 0.28259(16) 0.0715(13) Uani 1 1 d . . . . .
N13 N 0.8574(3) 0.6691(3) 0.40615(13) 0.0554(10) Uani 1 1 d . . . . .
N14 N 0.8812(3) 0.6034(2) 0.39618(12) 0.0516(10) Uani 1 1 d . . . . .
N15 N 0.9258(3) 0.7415(3) 0.34175(14) 0.0587(11) Uani 1 1 d . . . . .
N16 N 0.9481(3) 0.6956(3) 0.31710(14) 0.0593(11) Uani 1 1 d . . . . .
N17 N 0.7399(3) 0.7648(2) 0.34320(13) 0.0554(10) Uani 1 1 d . . . . .
N18 N 0.7222(3) 0.7133(2) 0.32497(12) 0.0509(9) Uani 1 1 d . . . . .
N19 N 0.7183(3) 0.3742(3) 0.50989(16) 0.0631(12) Uani 1 1 d . . . . .
N20 N 0.6363(4) 0.4110(3) 0.48049(16) 0.0694(13) Uani 1 1 d . . . . .
N21 N 0.6284(3) 0.3548(3) 0.57814(14) 0.0672(13) Uani 1 1 d . . . . .
N22 N 0.5327(3) 0.3981(3) 0.56433(15) 0.0680(13) Uani 1 1 d . . . . .
N23 N 0.7091(3) 0.4577(3) 0.55729(14) 0.0640(12) Uani 1 1 d . . . . .
N24 N 0.6346(3) 0.5181(3) 0.53425(15) 0.0661(12) Uani 1 1 d . . . . .
N25 N 0.1395(3) 0.8399(2) 0.99200(12) 0.0424(8) Uani 1 1 d . . . . .
N26 N 0.0445(3) 0.8743(2) 1.00095(13) 0.0455(9) Uani 1 1 d . . . . .
N27 N 0.1871(3) 0.9476(2) 0.94365(12) 0.0428(8) Uani 1 1 d . . . . .
N28 N 0.1002(3) 1.0047(2) 0.93973(12) 0.0460(9) Uani 1 1 d . . . . .
N29 N 0.2345(2) 0.9050(2) 1.02495(12) 0.0428(8) Uani 1 1 d . . . . .
N30 N 0.1588(3) 0.9553(2) 1.03862(12) 0.0453(9) Uani 1 1 d . . . . .
S1 S 0.80009(10) 0.55415(6) 0.14046(4) 0.0541(3) Uani 1 1 d . . . . .
S2 S 0.71834(10) 0.40009(8) 0.17912(4) 0.0578(3) Uani 1 1 d . . . . .
S3 S 0.96132(9) 0.37991(7) 0.15336(4) 0.0538(3) Uani 1 1 d . . . . .
S4 S 0.89675(16) 0.41411(9) 0.26217(5) 0.0817(5) Uani 1 1 d . . . . .
S5 S 1.02074(10) 0.49079(9) 0.31839(5) 0.0692(4) Uani 1 1 d . . . . .
S6 S 0.77939(10) 0.49526(7) 0.33754(4) 0.0535(3) Uani 1 1 d . . . . .
S7 S 0.82119(11) 0.64324(7) 0.23538(4) 0.0554(3) Uani 1 1 d . . . . .
S8 S 0.85305(8) 0.73781(7) 0.13285(4) 0.0441(3) Uani 1 1 d . . . . .
S9 S 0.61718(8) 0.73189(6) 0.15686(4) 0.0439(3) Uani 1 1 d . . . . .
Si1 Si 0.80988(9) 0.44794(7) 0.13619(4) 0.0424(3) Uani 1 1 d . . . . .
Si2 Si 0.91887(12) 0.43138(8) 0.32194(4) 0.0582(4) Uani 1 1 d . . . . .
Si3 Si 0.75177(9) 0.73670(7) 0.18163(4) 0.0395(3) Uani 1 1 d . . . . .
C1 C 0.6110(4) 0.8966(3) -0.08499(16) 0.0643(14) Uani 1 1 d . U . . .
H1A H 0.6006 0.9496 -0.0992 0.096 Uiso 1 1 calc R U . . .
H1B H 0.5529 0.8841 -0.0924 0.096 Uiso 1 1 calc R U . . .
H1C H 0.6708 0.8665 -0.0949 0.096 Uiso 1 1 calc R U . . .
C2 C 0.6245(3) 0.8805(3) -0.03550(15) 0.0463(10) Uani 1 1 d . U . . .
C3 C 0.6157(3) 0.9286(3) -0.01204(15) 0.0474(10) Uani 1 1 d . U . . .
H3 H 0.5973 0.9813 -0.0229 0.057 Uiso 1 1 calc R U . . .
C4 C 0.6390(3) 0.8849(2) 0.03150(15) 0.0426(9) Uani 1 1 d . U . . .
C5 C 0.6377(4) 0.9104(3) 0.07028(18) 0.0567(12) Uani 1 1 d . U . . .
H5A H 0.6017 0.8850 0.0923 0.085 Uiso 1 1 calc R U . . .
H5B H 0.6042 0.9643 0.0623 0.085 Uiso 1 1 calc R U . . .
H5C H 0.7063 0.8987 0.0820 0.085 Uiso 1 1 calc R U . . .
C6 C 0.8212(5) 0.6715(4) -0.07994(19) 0.0793(18) Uani 1 1 d . U . . .
H6A H 0.7689 0.6495 -0.0821 0.119 Uiso 1 1 calc R U . . .
H6B H 0.8807 0.6468 -0.0925 0.119 Uiso 1 1 calc R U . . .
H6C H 0.7972 0.7248 -0.0958 0.119 Uiso 1 1 calc R U . . .
C7 C 0.8463(4) 0.6616(3) -0.03380(18) 0.0585(12) Uani 1 1 d . U . . .
C8 C 0.9362(4) 0.6235(3) -0.00970(18) 0.0577(12) Uani 1 1 d . U . . .
H8 H 0.9970 0.5984 -0.0195 0.069 Uiso 1 1 calc R U . . .
C9 C 0.9206(3) 0.6289(3) 0.03201(17) 0.0493(10) Uani 1 1 d . U . . .
C10 C 0.9937(3) 0.5971(3) 0.07098(18) 0.0577(13) Uani 1 1 d . U . . .
H10A H 0.9910 0.6360 0.0846 0.086 Uiso 1 1 calc R U . . .
H10B H 1.0610 0.5781 0.0622 0.086 Uiso 1 1 calc R U . . .
H10C H 0.9771 0.5562 0.0917 0.086 Uiso 1 1 calc R U . . .
C11 C 0.5071(4) 0.6855(3) -0.05502(18) 0.0634(13) Uani 1 1 d . U . . .
H11A H 0.4834 0.7394 -0.0694 0.095 Uiso 1 1 calc R U . . .
H11B H 0.4552 0.6642 -0.0589 0.095 Uiso 1 1 calc R U . . .
H11C H 0.5673 0.6624 -0.0678 0.095 Uiso 1 1 calc R U . . .
C12 C 0.5306(3) 0.6712(3) -0.00796(17) 0.0491(10) Uani 1 1 d . U . . .
C13 C 0.4910(3) 0.6351(3) 0.02680(16) 0.0488(10) Uani 1 1 d . U . . .
H13 H 0.4400 0.6135 0.0261 0.059 Uiso 1 1 calc R U . . .
C14 C 0.5400(3) 0.6362(2) 0.06360(16) 0.0440(9) Uani 1 1 d . U . . .
C15 C 0.5258(4) 0.6038(3) 0.10961(17) 0.0533(11) Uani 1 1 d . U . . .
H15A H 0.5846 0.5609 0.1231 0.080 Uiso 1 1 calc R U . . .
H15B H 0.4667 0.5877 0.1114 0.080 Uiso 1 1 calc R U . . .
H15C H 0.5166 0.6415 0.1249 0.080 Uiso 1 1 calc R U . . .
C16 C 0.9267(8) 0.0009(4) 0.2459(3) 0.117(3) Uani 1 1 d . U . . .
H16A H 0.8917 -0.0211 0.2301 0.176 Uiso 1 1 calc R U . . .
H16B H 0.8976 0.0017 0.2735 0.176 Uiso 1 1 calc R U . . .
H16C H 0.9975 -0.0289 0.2514 0.176 Uiso 1 1 calc R U . . .
C17 C 0.9162(6) 0.0795(4) 0.2191(3) 0.0933(19) Uani 1 1 d . U . . .
C18 C 0.8982(6) 0.1109(4) 0.1758(3) 0.0952(19) Uani 1 1 d . U . . .
H18 H 0.8906 0.0871 0.1549 0.114 Uiso 1 1 calc R U . . .
C19 C 0.8928(6) 0.1851(4) 0.1676(3) 0.0884(18) Uani 1 1 d . U . . .
C20 C 0.8713(7) 0.2430(5) 0.1247(3) 0.108(3) Uani 1 1 d . U . . .
H20A H 0.8094 0.2829 0.1248 0.162 Uiso 1 1 calc R U . . .
H20B H 0.8640 0.2206 0.1020 0.162 Uiso 1 1 calc R U . . .
H20C H 0.9264 0.2636 0.1191 0.162 Uiso 1 1 calc R U . . .
C21 C 1.1408(10) 0.0206(6) 0.3371(5) 0.193(5) Uani 1 1 d . U . . .
H21A H 1.0918 0.0116 0.3579 0.289 Uiso 1 1 calc R U . . .
H21B H 1.2076 0.0011 0.3524 0.289 Uiso 1 1 calc R U . . .
H21C H 1.1396 -0.0046 0.3152 0.289 Uiso 1 1 calc R U . . .
C22 C 1.1148(8) 0.1058(5) 0.3148(4) 0.133(3) Uani 1 1 d . U . . .
C23 C 1.1736(8) 0.1508(6) 0.3109(4) 0.141(3) Uani 1 1 d . U . . .
H23 H 1.2390 0.1366 0.3243 0.169 Uiso 1 1 calc R U . . .
C24 C 1.1185(7) 0.2223(5) 0.2833(3) 0.106(2) Uani 1 1 d . U . . .
C25 C 1.1479(6) 0.2883(5) 0.2691(3) 0.109(2) Uani 1 1 d . U . . .
H25A H 1.1075 0.3221 0.2424 0.163 Uiso 1 1 calc R U . . .
H25B H 1.2186 0.2743 0.2635 0.163 Uiso 1 1 calc R U . . .
H25C H 1.1377 0.3134 0.2917 0.163 Uiso 1 1 calc R U . . .
C26 C 0.8176(10) 0.0674(6) 0.3611(3) 0.156(4) Uani 1 1 d . U . . .
H26A H 0.8902 0.0455 0.3671 0.234 Uiso 1 1 calc R U . . .
H26B H 0.7931 0.0398 0.3453 0.234 Uiso 1 1 calc R U . . .
H26C H 0.7864 0.0647 0.3886 0.234 Uiso 1 1 calc R U . . .
C27 C 0.7914(8) 0.1489(5) 0.3336(3) 0.118(3) Uani 1 1 d . U . . .
C28 C 0.7194(8) 0.2118(5) 0.3375(3) 0.121(3) Uani 1 1 d . U . . .
H28 H 0.6717 0.2134 0.3585 0.146 Uiso 1 1 calc R U . . .
C29 C 0.7290(7) 0.2722(5) 0.3054(3) 0.101(2) Uani 1 1 d . U . . .
C30 C 0.6677(7) 0.3503(5) 0.2946(3) 0.106(3) Uani 1 1 d . U . . .
H30A H 0.7106 0.3811 0.2937 0.159 Uiso 1 1 calc R U . . .
H30B H 0.6203 0.3570 0.3166 0.159 Uiso 1 1 calc R U . . .
H30C H 0.6311 0.3653 0.2661 0.159 Uiso 1 1 calc R U . . .
C31 C 0.8299(6) 0.7161(4) 0.4716(2) 0.0783(17) Uani 1 1 d . U . . .
H31A H 0.8769 0.7445 0.4653 0.117 Uiso 1 1 calc R U . . .
H31B H 0.8323 0.6937 0.5030 0.117 Uiso 1 1 calc R U . . .
H31C H 0.7622 0.7496 0.4607 0.117 Uiso 1 1 calc R U . . .
C32 C 0.8579(4) 0.6555(4) 0.44975(16) 0.0615(13) Uani 1 1 d . U . . .
C33 C 0.8836(4) 0.5794(3) 0.46797(17) 0.0615(13) Uani 1 1 d . U . . .
H33 H 0.8908 0.5530 0.4980 0.074 Uiso 1 1 calc R U . . .
C34 C 0.8968(4) 0.5491(3) 0.43362(16) 0.0586(12) Uani 1 1 d . U . . .
C35 C 0.9276(5) 0.4690(3) 0.43582(18) 0.0713(15) Uani 1 1 d . U . . .
H35A H 0.8712 0.4580 0.4252 0.107 Uiso 1 1 calc R U . . .
H35B H 0.9487 0.4382 0.4659 0.107 Uiso 1 1 calc R U . . .
H35C H 0.9831 0.4580 0.4177 0.107 Uiso 1 1 calc R U . . .
C36 C 0.9785(6) 0.8426(4) 0.3566(3) 0.097(2) Uani 1 1 d . U . . .
H36A H 1.0165 0.8752 0.3420 0.146 Uiso 1 1 calc R U . . .
H36B H 1.0053 0.8183 0.3869 0.146 Uiso 1 1 calc R U . . .
H36C H 0.9082 0.8724 0.3555 0.146 Uiso 1 1 calc R U . . .
C37 C 0.9866(5) 0.7847(4) 0.33429(19) 0.0702(15) Uani 1 1 d . U . . .
C38 C 1.0458(5) 0.7669(4) 0.3042(2) 0.0763(16) Uani 1 1 d . U . . .
H38 H 1.0947 0.7889 0.2922 0.092 Uiso 1 1 calc R U . . .
C39 C 1.0232(4) 0.7095(4) 0.29306(18) 0.0684(14) Uani 1 1 d . U . . .
C40 C 1.0671(5) 0.6695(5) 0.2622(2) 0.0867(19) Uani 1 1 d . U . . .
H40A H 1.0692 0.6174 0.2735 0.130 Uiso 1 1 calc R U . . .
H40B H 1.1351 0.6714 0.2581 0.130 Uiso 1 1 calc R U . . .
H40C H 1.0267 0.6928 0.2344 0.130 Uiso 1 1 calc R U . . .
C41 C 0.6577(6) 0.8946(4) 0.3449(2) 0.092(2) Uani 1 1 d . U . . .
H41A H 0.6199 0.8959 0.3705 0.138 Uiso 1 1 calc R U . . .
H41B H 0.6250 0.9392 0.3208 0.138 Uiso 1 1 calc R U . . .
H41C H 0.7257 0.8932 0.3517 0.138 Uiso 1 1 calc R U . . .
C42 C 0.6615(5) 0.8279(3) 0.33273(19) 0.0668(13) Uani 1 1 d . U . . .
C43 C 0.5917(5) 0.8179(3) 0.30690(19) 0.0677(14) Uani 1 1 d . U . . .
H43 H 0.5292 0.8533 0.2941 0.081 Uiso 1 1 calc R U . . .
C44 C 0.6315(4) 0.7464(3) 0.30370(15) 0.0524(11) Uani 1 1 d . U . . .
C45 C 0.5863(4) 0.7063(4) 0.28123(17) 0.0630(14) Uani 1 1 d . U . . .
H45A H 0.6067 0.7137 0.2516 0.095 Uiso 1 1 calc R U . . .
H45B H 0.5135 0.7259 0.2803 0.095 Uiso 1 1 calc R U . . .
H45C H 0.6091 0.6530 0.2970 0.095 Uiso 1 1 calc R U . . .
C46 C 0.8188(4) 0.4824(3) 0.04429(17) 0.0597(11) Uani 1 1 d . U . . .
H46 H 0.8799 0.4903 0.0493 0.072 Uiso 1 1 calc R U . . .
C47 C 0.7809(5) 0.4953(3) 0.0019(2) 0.0704(13) Uani 1 1 d . U . . .
H47 H 0.8176 0.5112 -0.0217 0.085 Uiso 1 1 calc R U . . .
C48 C 0.6951(5) 0.4858(3) -0.0062(2) 0.0673(13) Uani 1 1 d . U . . .
H48 H 0.6715 0.4944 -0.0353 0.081 Uiso 1 1 calc R U . . .
C49 C 0.6390(5) 0.4632(3) 0.02809(19) 0.0645(12) Uani 1 1 d . U . . .
H49 H 0.5760 0.4587 0.0223 0.077 Uiso 1 1 calc R U . . .
C50 C 0.6762(4) 0.4477(3) 0.06990(18) 0.0561(11) Uani 1 1 d . U . . .
H50 H 0.6403 0.4296 0.0933 0.067 Uiso 1 1 calc R U . . .
C51 C 0.7666(4) 0.4582(3) 0.07871(16) 0.0487(10) Uani 1 1 d . U . . .
C52 C 0.9294(7) 0.2827(4) 0.3676(2) 0.0957(18) Uani 1 1 d . U . . .
H52 H 0.8719 0.2933 0.3490 0.115 Uiso 1 1 calc R U . . .
C53 C 0.9676(8) 0.2119(5) 0.3971(2) 0.110(2) Uani 1 1 d . U . . .
H53 H 0.9371 0.1751 0.3978 0.132 Uiso 1 1 calc R U . . .
C54 C 1.0473(8) 0.1956(5) 0.4245(3) 0.115(2) Uani 1 1 d . U . . .
H54 H 1.0726 0.1477 0.4451 0.137 Uiso 1 1 calc R U . . .
C55 C 1.0919(8) 0.2485(5) 0.4226(3) 0.114(2) Uani 1 1 d . U . . .
H55 H 1.1484 0.2372 0.4420 0.137 Uiso 1 1 calc R U . . .
C56 C 1.0538(7) 0.3203(4) 0.3918(2) 0.104(2) Uani 1 1 d . U . . .
H56A H 1.0386 0.3575 0.4081 0.125 Uiso 1 1 calc R U . . .
H56B H 1.1083 0.3284 0.3735 0.125 Uiso 1 1 calc R U . . .
C57 C 0.9704(6) 0.3368(4) 0.36424(19) 0.0873(18) Uani 1 1 d . U . . .
C58 C 0.7937(4) 0.8292(3) 0.22754(16) 0.0580(11) Uani 1 1 d . U . . .
H58 H 0.8548 0.7895 0.2370 0.070 Uiso 1 1 calc R U . . .
C59 C 0.7752(5) 0.8904(3) 0.24171(19) 0.0645(12) Uani 1 1 d . U . . .
H59 H 0.8220 0.8919 0.2620 0.077 Uiso 1 1 calc R U . . .
C60 C 0.6896(5) 0.9499(3) 0.22693(19) 0.0672(12) Uani 1 1 d . U . . .
H60 H 0.6783 0.9929 0.2364 0.081 Uiso 1 1 calc R U . . .
C61 C 0.6204(5) 0.9476(3) 0.19851(19) 0.0652(13) Uani 1 1 d . U . . .
H61 H 0.5617 0.9890 0.1878 0.078 Uiso 1 1 calc R U . . .
C62 C 0.6370(4) 0.8835(3) 0.18539(17) 0.0542(11) Uani 1 1 d . U . . .
H62 H 0.5877 0.8812 0.1667 0.065 Uiso 1 1 calc R U . . .
C63 C 0.7232(4) 0.8238(3) 0.19899(15) 0.0481(10) Uani 1 1 d . U . . .
C72 C 0.8977(6) 0.2900(5) 0.5123(3) 0.108(3) Uani 1 1 d . U . . .
H72A H 0.9431 0.2789 0.4902 0.162 Uiso 1 1 calc R U . . .
H72B H 0.8942 0.2434 0.5325 0.162 Uiso 1 1 calc R U . . .
H72C H 0.9224 0.3172 0.5284 0.162 Uiso 1 1 calc R U . . .
C73 C 0.7935(5) 0.3379(4) 0.4904(2) 0.0833(17) Uani 1 1 d . U . . .
C74 C 0.7585(6) 0.3494(4) 0.4481(2) 0.0866(17) Uani 1 1 d . U . . .
H74 H 0.7942 0.3294 0.4269 0.104 Uiso 1 1 calc R U . . .
C75 C 0.6616(5) 0.3958(4) 0.4433(2) 0.0771(15) Uani 1 1 d . U . . .
C76 C 0.5883(6) 0.4269(5) 0.4042(2) 0.0909(19) Uani 1 1 d . U . . .
H76A H 0.5747 0.3860 0.3967 0.136 Uiso 1 1 calc R U . . .
H76B H 0.6162 0.4549 0.3798 0.136 Uiso 1 1 calc R U . . .
H76C H 0.5261 0.4602 0.4105 0.136 Uiso 1 1 calc R U . . .
C77 C 0.7266(6) 0.2328(5) 0.6319(3) 0.116(3) Uani 1 1 d . U . . .
H77A H 0.7318 0.1878 0.6237 0.174 Uiso 1 1 calc R U . . .
H77B H 0.7260 0.2219 0.6634 0.174 Uiso 1 1 calc R U . . .
H77C H 0.7839 0.2495 0.6224 0.174 Uiso 1 1 calc R U . . .
C78 C 0.6285(5) 0.2953(4) 0.6097(2) 0.0823(17) Uani 1 1 d . U . . .
C79 C 0.5323(5) 0.2986(4) 0.6169(2) 0.0808(17) Uani 1 1 d . U . . .
H79 H 0.5104 0.2629 0.6376 0.097 Uiso 1 1 calc R U . . .
C80 C 0.4734(4) 0.3643(4) 0.58825(18) 0.0702(14) Uani 1 1 d . U . . .
C81 C 0.3618(5) 0.3974(5) 0.5818(2) 0.0827(18) Uani 1 1 d . U . . .
H81A H 0.3383 0.4260 0.6024 0.124 Uiso 1 1 calc R U . . .
H81B H 0.3322 0.3573 0.5869 0.124 Uiso 1 1 calc R U . . .
H81C H 0.3422 0.4305 0.5521 0.124 Uiso 1 1 calc R U . . .
C82 C 0.8667(6) 0.4214(5) 0.6040(3) 0.111(3) Uani 1 1 d . U . . .
H82A H 0.9031 0.4461 0.6169 0.167 Uiso 1 1 calc R U . . .
H82B H 0.9085 0.3979 0.5842 0.167 Uiso 1 1 calc R U . . .
H82C H 0.8498 0.3833 0.6269 0.167 Uiso 1 1 calc R U . . .
C83 C 0.7699(5) 0.4796(4) 0.5784(2) 0.0752(16) Uani 1 1 d . U . . .
C84 C 0.7354(5) 0.5539(4) 0.5686(2) 0.0749(15) Uani 1 1 d . U . . .
H84 H 0.7641 0.5842 0.5788 0.090 Uiso 1 1 calc R U . . .
C85 C 0.6501(5) 0.5784(4) 0.5408(2) 0.0733(15) Uani 1 1 d . U . . .
C86 C 0.5832(6) 0.6546(4) 0.5200(3) 0.0893(19) Uani 1 1 d . U . . .
H86A H 0.6016 0.6728 0.4905 0.134 Uiso 1 1 calc R U . . .
H86B H 0.5894 0.6873 0.5368 0.134 Uiso 1 1 calc R U . . .
H86C H 0.5142 0.6544 0.5188 0.134 Uiso 1 1 calc R U . . .
C87 C 0.2409(4) 0.7213(3) 0.9785(2) 0.0704(15) Uani 1 1 d . U . . .
H87A H 0.2335 0.6726 0.9813 0.106 Uiso 1 1 calc R U . . .
H87B H 0.2951 0.7153 0.9992 0.106 Uiso 1 1 calc R U . . .
H87C H 0.2565 0.7427 0.9489 0.106 Uiso 1 1 calc R U . . .
C88 C 0.1449(4) 0.7726(3) 0.98792(17) 0.0513(11) Uani 1 1 d . U . . .
C89 C 0.0545(4) 0.7638(3) 0.99451(18) 0.0579(12) Uani 1 1 d . U . . .
H89 H 0.0365 0.7217 0.9936 0.069 Uiso 1 1 calc R U . . .
C90 C -0.0064(3) 0.8268(3) 1.00281(16) 0.0484(10) Uani 1 1 d . U . . .
C91 C -0.1136(4) 0.8455(3) 1.0136(2) 0.0629(14) Uani 1 1 d . U . . .
H91A H -0.1171 0.8169 1.0436 0.094 Uiso 1 1 calc R U . . .
H91B H -0.1524 0.8328 0.9939 0.094 Uiso 1 1 calc R U . . .
H91C H -0.1409 0.8989 1.0105 0.094 Uiso 1 1 calc R U . . .
C92 C 0.3303(5) 0.9079(4) 0.9003(2) 0.0778(18) Uani 1 1 d . U . . .
H92A H 0.3791 0.8980 0.9244 0.117 Uiso 1 1 calc R U . . .
H92B H 0.3546 0.9302 0.8729 0.117 Uiso 1 1 calc R U . . .
H92C H 0.3210 0.8610 0.8998 0.117 Uiso 1 1 calc R U . . .
C93 C 0.2324(4) 0.9608(3) 0.90643(16) 0.0514(11) Uani 1 1 d . U . . .
C94 C 0.1742(4) 1.0272(3) 0.87871(17) 0.0562(12) Uani 1 1 d . U . . .
H94 H 0.1874 1.0507 0.8502 0.067 Uiso 1 1 calc R U . . .
C95 C 0.0927(4) 1.0532(3) 0.90038(16) 0.0508(11) Uani 1 1 d . U . . .
C96 C 0.0056(4) 1.1233(3) 0.88523(19) 0.0667(15) Uani 1 1 d . U . . .
H96A H -0.0405 1.1258 0.9081 0.100 Uiso 1 1 calc R U . . .
H96B H -0.0289 1.1235 0.8591 0.100 Uiso 1 1 calc R U . . .
H96C H 0.0292 1.1666 0.8786 0.100 Uiso 1 1 calc R U . . .
C97 C 0.4163(4) 0.8322(3) 1.0446(2) 0.0682(15) Uani 1 1 d . U . . .
H97A H 0.4045 0.7898 1.0381 0.102 Uiso 1 1 calc R U . . .
H97B H 0.4616 0.8141 1.0709 0.102 Uiso 1 1 calc R U . . .
H97C H 0.4462 0.8584 1.0203 0.102 Uiso 1 1 calc R U . . .
C98 C 0.3186(3) 0.8847(3) 1.05150(17) 0.0499(11) Uani 1 1 d . U . . .
C99 C 0.2961(4) 0.9217(3) 1.08209(17) 0.0518(11) Uani 1 1 d . U . . .
H99 H 0.3402 0.9183 1.1051 0.062 Uiso 1 1 calc R U . . .
C100 C 0.1966(4) 0.9650(3) 1.07308(16) 0.0512(11) Uani 1 1 d . U . . .
C101 C 0.1345(4) 1.0174(3) 1.09593(19) 0.0630(13) Uani 1 1 d . U . . .
H10D H 0.1281 1.0688 1.0793 0.094 Uiso 1 1 calc R U . . .
H10E H 0.1667 1.0060 1.1249 0.094 Uiso 1 1 calc R U . . .
H10F H 0.0681 1.0118 1.0985 0.094 Uiso 1 1 calc R U . . .
H1 H 0.648(3) 0.745(2) -0.0506(15) 0.036(11) Uiso 1 1 d . . . . .
H6 H 0.827(4) 0.792(3) 0.3907(17) 0.059(15) Uiso 1 1 d . . . . .
H4 H 0.786(2) 0.346(3) 0.571(2) 0.10(2) Uiso 1 1 d D . . . .
H5 H 0.282(4) 0.836(3) 0.9869(16) 0.049(13) Uiso 1 1 d . . . . .
H2 H 0.956(5) 0.0703(8) 0.298(2) 0.10(2) Uiso 1 1 d D . . . .
C67 C 0.4226(10) 0.6237(8) 0.2403(5) 0.173(4) Uani 1 1 d . U . . .
H67A H 0.3858 0.6190 0.2160 0.207 Uiso 1 1 calc R U . . .
H67B H 0.4442 0.6683 0.2300 0.207 Uiso 1 1 calc R U . . .
C64 C 0.4844(10) 0.5218(8) 0.3007(5) 0.176(4) Uani 1 1 d . U . . .
H64A H 0.4823 0.4718 0.3018 0.211 Uiso 1 1 calc R U . . .
H64B H 0.5383 0.5158 0.3220 0.211 Uiso 1 1 calc R U . . .
C66 C 0.3604(10) 0.6278(9) 0.2774(5) 0.186(4) Uani 1 1 d . U . . .
H66A H 0.3624 0.6703 0.2874 0.223 Uiso 1 1 calc R U . . .
H66B H 0.2903 0.6362 0.2680 0.223 Uiso 1 1 calc R U . . .
C65 C 0.3945(11) 0.5637(9) 0.3104(5) 0.191(4) Uani 1 1 d . U . . .
H65A H 0.3462 0.5358 0.3140 0.229 Uiso 1 1 calc R U . . .
H65B H 0.4030 0.5749 0.3378 0.229 Uiso 1 1 calc R U . . .
O1 O 0.5026(5) 0.5608(5) 0.2573(2) 0.149(3) Uani 1 1 d . . . . .
C71 C 1.2407(16) 0.4537(15) 0.1498(5) 0.482(16) Uani 1 1 d G U . . .
H71A H 1.2239 0.5013 0.1261 0.579 Uiso 1 1 calc R U . . .
H71B H 1.2179 0.4180 0.1397 0.579 Uiso 1 1 calc R U . . .
O2 O 1.1902(9) 0.4662(9) 0.1898(6) 0.281(7) Uani 1 1 d G . . . .
C68 C 1.2704(14) 0.4430(14) 0.2262(5) 0.487(16) Uani 1 1 d G U . . .
H68A H 1.2670 0.4858 0.2370 0.585 Uiso 1 1 calc R U . . .
H68B H 1.2610 0.4025 0.2506 0.585 Uiso 1 1 calc R U . . .
C69 C 1.3705(14) 0.4161(16) 0.2088(7) 0.487(16) Uani 1 1 d G U . . .
H69A H 1.4061 0.3636 0.2253 0.584 Uiso 1 1 calc R U . . .
H69B H 1.4121 0.4468 0.2117 0.584 Uiso 1 1 calc R U . . .
C70 C 1.3521(17) 0.4227(17) 0.1615(7) 0.485(16) Uani 1 1 d G U . . .
H70A H 1.3855 0.4564 0.1431 0.582 Uiso 1 1 calc R U . . .
H70B H 1.3794 0.3731 0.1568 0.582 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
Y1 N6 2.416(4) . ?
Y1 N4 2.434(3) . ?
Y1 N2 2.444(3) . ?
Y1 S1 2.6552(12) . ?
Y1 S8 2.6712(12) . ?
Y1 S9 2.6994(11) . ?
Y1 Si3 3.2460(12) . ?
Y2 N10 2.420(5) . ?
Y2 N8 2.440(5) . ?
Y2 N12 2.451(5) . ?
Y2 S4 2.6609(16) . ?
Y2 S2 2.6684(14) . ?
Y2 S3 2.6759(13) . ?
Y2 Si1 3.2409(13) . ?
Y3 N18 2.438(4) . ?
Y3 N14 2.456(4) . ?
Y3 N16 2.460(4) . ?
Y3 S7 2.6467(12) . ?
Y3 S6 2.6750(13) . ?
Y3 S5 2.6819(15) . ?
Y3 Si2 3.2602(16) . ?
Y3 K1 4.5406(15) . ?
Y4 N22 2.373(5) . ?
Y4 N22 2.373(5) 2_666 ?
Y4 N24 2.385(4) 2_666 ?
Y4 N24 2.385(4) . ?
Y4 N20 2.388(5) . ?
Y4 N20 2.388(5) 2_666 ?
Y5 N26 2.357(4) . ?
Y5 N26 2.357(4) 2_577 ?
Y5 N30 2.366(4) 2_577 ?
Y5 N30 2.366(4) . ?
Y5 N28 2.389(3) 2_577 ?
Y5 N28 2.389(3) . ?
K1 O1 2.784(7) . ?
K1 S1 3.1439(19) . ?
K1 S7 3.169(2) . ?
K1 S4 3.179(2) . ?
K1 S2 3.497(2) . ?
K1 S6 3.5757(19) . ?
K1 S9 3.5909(18) . ?
K1' O2 2.866(13) . ?
K1' S1 3.081(2) . ?
K1' S4 3.099(3) . ?
K1' S7 3.132(2) . ?
K1' S5 3.668(2) . ?
K1' S3 3.764(3) . ?
B1 N1 1.529(7) . ?
B1 N3 1.546(6) . ?
B1 N5 1.549(6) . ?
B1 H1 1.03(4) . ?
B2 N9 1.515(11) . ?
B2 N7 1.516(11) . ?
B2 N11 1.524(11) . ?
B2 H2 0.999(5) . ?
B3 N15 1.545(8) . ?
B3 N13 1.548(8) . ?
B3 N17 1.552(8) . ?
B3 H6 1.23(5) . ?
B4 H4 1.002(5) . ?
B4 N19 1.534(9) . ?
B4 N23 1.550(9) . ?
B4 N21 1.560(7) . ?
B4 H4 1.002(5) . ?
B5 N29 1.537(7) . ?
B5 N25 1.554(6) . ?
B5 N27 1.556(6) . ?
B5 H5 1.02(5) . ?
N1 C2 1.351(6) . ?
N1 N2 1.394(5) . ?
N2 C4 1.349(6) . ?
N3 C7 1.353(6) . ?
N3 N4 1.365(5) . ?
N4 C9 1.338(6) . ?
N5 C12 1.363(6) . ?
N5 N6 1.365(5) . ?
N6 C14 1.333(6) . ?
N7 C17 1.342(9) . ?
N7 N8 1.372(7) . ?
N8 C19 1.351(9) . ?
N9 C22 1.339(10) . ?
N9 N10 1.392(7) . ?
N10 C24 1.312(9) . ?
N11 C27 1.344(9) . ?
N11 N12 1.386(7) . ?
N12 C29 1.352(9) . ?
N13 C32 1.355(6) . ?
N13 N14 1.367(6) . ?
N14 C34 1.333(6) . ?
N15 N16 1.336(6) . ?
N15 C37 1.365(7) . ?
N16 C39 1.358(6) . ?
N17 C42 1.343(7) . ?
N17 N18 1.398(6) . ?
N18 C44 1.338(7) . ?
N19 C73 1.345(8) . ?
N19 N20 1.373(7) . ?
N20 C75 1.336(8) . ?
N21 C78 1.315(8) . ?
N21 N22 1.357(7) . ?
N22 C80 1.336(7) . ?
N23 C83 1.346(7) . ?
N23 N24 1.348(7) . ?
N24 C85 1.349(8) . ?
N25 C88 1.353(6) . ?
N25 N26 1.373(5) . ?
N26 C90 1.339(6) . ?
N27 C93 1.352(6) . ?
N27 N28 1.364(5) . ?
N28 C95 1.337(6) . ?
N29 C98 1.358(6) . ?
N29 N30 1.380(5) . ?
N30 C100 1.327(6) . ?
S1 Si1 2.1048(18) . ?
S2 Si1 2.1116(18) . ?
S3 Si1 2.1257(17) . ?
S4 Si2 2.097(2) . ?
S5 Si2 2.109(2) . ?
S6 Si2 2.128(2) . ?
S7 Si3 2.1135(17) . ?
S8 Si3 2.1151(15) . ?
S9 Si3 2.1154(17) . ?
Si1 C51 1.896(5) . ?
Si2 C57 1.899(7) . ?
Si3 C63 1.886(5) . ?
C1 C2 1.539(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.352(7) . ?
C3 C4 1.403(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.476(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.479(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.373(8) . ?
C8 C9 1.390(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.491(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.486(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.362(7) . ?
C13 C14 1.392(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.478(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.508(11) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.347(12) . ?
C18 C19 1.391(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.483(11) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.554(14) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.377(14) . ?
C23 C24 1.418(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.442(12) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.529(12) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.377(12) . ?
C28 C29 1.381(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.457(11) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.507(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.378(8) . ?
C33 C34 1.389(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.486(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.493(10) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.327(9) . ?
C38 C39 1.407(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.460(9) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.466(9) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.395(9) . ?
C43 C44 1.383(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.490(8) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C51 1.380(7) . ?
C46 C47 1.401(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.324(9) . ?
C47 H47 0.9500 . ?
C48 C49 1.403(9) . ?
C48 H48 0.9500 . ?
C49 C50 1.369(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.404(7) . ?
C50 H50 0.9500 . ?
C52 C57 1.346(12) . ?
C52 C53 1.390(10) . ?
C52 H52 0.9500 . ?
C53 C54 1.341(13) . ?
C53 H53 0.9500 . ?
C54 C55 1.366(14) . ?
C54 H54 0.9500 . ?
C55 C56 1.423(11) . ?
C55 H55 0.9500 . ?
C56 C57 1.383(11) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C58 C59 1.364(8) . ?
C58 C63 1.416(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.373(9) . ?
C59 H59 0.9500 . ?
C60 C61 1.372(9) . ?
C60 H60 0.9500 . ?
C61 C62 1.399(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.376(7) . ?
C62 H62 0.9500 . ?
C72 C73 1.531(11) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.389(11) . ?
C74 C75 1.373(10) . ?
C74 H74 0.9500 . ?
C75 C76 1.497(10) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.555(10) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.363(9) . ?
C79 C80 1.376(9) . ?
C79 H79 0.9500 . ?
C80 C81 1.501(9) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C83 1.544(10) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C84 1.335(10) . ?
C84 C85 1.383(9) . ?
C84 H84 0.9500 . ?
C85 C86 1.471(10) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.508(7) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C89 1.349(7) . ?
C89 C90 1.372(7) . ?
C89 H89 0.9500 . ?
C90 C91 1.506(6) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 C93 1.503(7) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.370(7) . ?
C94 C95 1.378(7) . ?
C94 H94 0.9500 . ?
C95 C96 1.498(7) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.507(7) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 C99 1.367(7) . ?
C99 C100 1.385(7) . ?
C99 H99 0.9500 . ?
C100 C101 1.498(7) . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C67 O1 1.369(13) . ?
C67 C66 1.482(16) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C64 C65 1.371(16) . ?
C64 O1 1.457(14) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C66 C65 1.354(17) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C71 O2 1.512(10) . ?
C71 C70 1.512(10) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
O2 C68 1.512(10) . ?
C68 C69 1.512(10) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.512(10) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 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
N6 Y1 N4 80.32(12) . . ?
N6 Y1 N2 76.58(12) . . ?
N4 Y1 N2 77.78(12) . . ?
N6 Y1 S1 92.95(9) . . ?
N4 Y1 S1 90.71(9) . . ?
N2 Y1 S1 165.50(9) . . ?
N6 Y1 S8 173.82(9) . . ?
N4 Y1 S8 99.45(9) . . ?
N2 Y1 S8 97.31(9) . . ?
S1 Y1 S8 93.23(4) . . ?
N6 Y1 S9 100.14(9) . . ?
N4 Y1 S9 177.81(9) . . ?
N2 Y1 S9 100.22(8) . . ?
S1 Y1 S9 91.40(4) . . ?
S8 Y1 S9 79.86(3) . . ?
N6 Y1 Si3 140.36(9) . . ?
N4 Y1 Si3 139.28(9) . . ?
N2 Y1 Si3 108.28(9) . . ?
S1 Y1 Si3 86.19(4) . . ?
S8 Y1 Si3 40.44(3) . . ?
S9 Y1 Si3 40.39(3) . . ?
N10 Y2 N8 75.96(17) . . ?
N10 Y2 N12 78.91(17) . . ?
N8 Y2 N12 78.56(18) . . ?
N10 Y2 S4 91.77(12) . . ?
N8 Y2 S4 167.04(13) . . ?
N12 Y2 S4 95.20(14) . . ?
N10 Y2 S2 171.31(13) . . ?
N8 Y2 S2 99.65(13) . . ?
N12 Y2 S2 92.94(13) . . ?
S4 Y2 S2 91.95(5) . . ?
N10 Y2 S3 107.21(12) . . ?
N8 Y2 S3 96.45(13) . . ?
N12 Y2 S3 171.11(13) . . ?
S4 Y2 S3 91.11(5) . . ?
S2 Y2 S3 80.56(4) . . ?
N10 Y2 Si1 147.75(12) . . ?
N8 Y2 Si1 105.98(12) . . ?
N12 Y2 Si1 133.34(12) . . ?
S4 Y2 Si1 86.60(4) . . ?
S2 Y2 Si1 40.43(3) . . ?
S3 Y2 Si1 40.72(3) . . ?
N18 Y3 N14 77.07(14) . . ?
N18 Y3 N16 79.17(15) . . ?
N14 Y3 N16 75.62(14) . . ?
N18 Y3 S7 91.19(10) . . ?
N14 Y3 S7 165.87(11) . . ?
N16 Y3 S7 94.63(10) . . ?
N18 Y3 S6 103.86(10) . . ?
N14 Y3 S6 95.90(10) . . ?
N16 Y3 S6 170.28(11) . . ?
S7 Y3 S6 94.54(4) . . ?
N18 Y3 S5 175.27(11) . . ?
N14 Y3 S5 99.91(11) . . ?
N16 Y3 S5 96.61(12) . . ?
S7 Y3 S5 91.26(5) . . ?
S6 Y3 S5 79.96(5) . . ?
N18 Y3 Si2 144.06(10) . . ?
N14 Y3 Si2 106.07(10) . . ?
N16 Y3 Si2 136.71(12) . . ?
S7 Y3 Si2 88.05(4) . . ?
S6 Y3 Si2 40.54(4) . . ?
S5 Y3 Si2 40.10(5) . . ?
N18 Y3 K1 95.70(10) . . ?
N14 Y3 K1 144.85(10) . . ?
N16 Y3 K1 137.51(10) . . ?
S7 Y3 K1 43.00(4) . . ?
S6 Y3 K1 51.91(3) . . ?
S5 Y3 K1 88.85(4) . . ?
Si2 Y3 K1 60.67(3) . . ?
N22 Y4 N22 180.0 . 2_666 ?
N22 Y4 N24 99.67(16) . 2_666 ?
N22 Y4 N24 80.33(16) 2_666 2_666 ?
N22 Y4 N24 80.34(16) . . ?
N22 Y4 N24 99.66(16) 2_666 . ?
N24 Y4 N24 180.0 2_666 . ?
N22 Y4 N20 79.52(17) . . ?
N22 Y4 N20 100.48(17) 2_666 . ?
N24 Y4 N20 99.22(18) 2_666 . ?
N24 Y4 N20 80.78(18) . . ?
N22 Y4 N20 100.47(17) . 2_666 ?
N22 Y4 N20 79.53(17) 2_666 2_666 ?
N24 Y4 N20 80.78(18) 2_666 2_666 ?
N24 Y4 N20 99.22(18) . 2_666 ?
N20 Y4 N20 180.0 . 2_666 ?
N26 Y5 N26 180.0 . 2_577 ?
N26 Y5 N30 98.79(14) . 2_577 ?
N26 Y5 N30 81.21(14) 2_577 2_577 ?
N26 Y5 N30 81.21(14) . . ?
N26 Y5 N30 98.79(14) 2_577 . ?
N30 Y5 N30 180.0 2_577 . ?
N26 Y5 N28 99.11(13) . 2_577 ?
N26 Y5 N28 80.89(13) 2_577 2_577 ?
N30 Y5 N28 81.39(13) 2_577 2_577 ?
N30 Y5 N28 98.61(13) . 2_577 ?
N26 Y5 N28 80.89(13) . . ?
N26 Y5 N28 99.11(13) 2_577 . ?
N30 Y5 N28 98.61(13) 2_577 . ?
N30 Y5 N28 81.39(13) . . ?
N28 Y5 N28 180.0(2) 2_577 . ?
O1 K1 S1 142.22(17) . . ?
O1 K1 S7 122.7(2) . . ?
S1 K1 S7 78.71(5) . . ?
O1 K1 S4 129.98(17) . . ?
S1 K1 S4 80.01(5) . . ?
S7 K1 S4 81.49(5) . . ?
O1 K1 S2 102.3(2) . . ?
S1 K1 S2 63.06(4) . . ?
S7 K1 S2 135.03(5) . . ?
S4 K1 S2 69.87(5) . . ?
O1 K1 S6 85.36(17) . . ?
S1 K1 S6 132.42(6) . . ?
S7 K1 S6 70.55(4) . . ?
S4 K1 S6 60.57(4) . . ?
S2 K1 S6 118.85(5) . . ?
O1 K1 S9 92.64(17) . . ?
S1 K1 S9 69.00(4) . . ?
S7 K1 S9 62.23(4) . . ?
S4 K1 S9 135.58(6) . . ?
S2 K1 S9 118.37(5) . . ?
S6 K1 S9 121.78(5) . . ?
O1 K1 Y3 104.12(19) . . ?
S1 K1 Y3 108.41(4) . . ?
S7 K1 Y3 34.72(3) . . ?
S4 K1 Y3 70.11(4) . . ?
S2 K1 Y3 139.96(5) . . ?
S6 K1 Y3 36.07(3) . . ?
S9 K1 Y3 89.96(3) . . ?
O2 K1' S1 128.6(4) . . ?
O2 K1' S4 113.2(3) . . ?
S1 K1' S4 82.27(6) . . ?
O2 K1' S7 146.9(4) . . ?
S1 K1' S7 80.23(5) . . ?
S4 K1' S7 83.37(6) . . ?
O2 K1' S5 94.7(4) . . ?
S1 K1' S5 132.58(6) . . ?
S4 K1' S5 60.88(5) . . ?
S7 K1' S5 67.60(5) . . ?
O2 K1' S3 82.3(3) . . ?
S1 K1' S3 58.52(4) . . ?
S4 K1' S3 66.63(5) . . ?
S7 K1' S3 130.71(6) . . ?
S5 K1' S3 121.00(7) . . ?
N1 B1 N3 110.0(4) . . ?
N1 B1 N5 110.6(4) . . ?
N3 B1 N5 109.9(4) . . ?
N1 B1 H1 111(2) . . ?
N3 B1 H1 111(2) . . ?
N5 B1 H1 105(2) . . ?
N9 B2 N7 110.5(6) . . ?
N9 B2 N11 110.6(7) . . ?
N7 B2 N11 112.1(7) . . ?
N9 B2 H2 108(4) . . ?
N7 B2 H2 101(4) . . ?
N11 B2 H2 115(4) . . ?
N15 B3 N13 109.9(5) . . ?
N15 B3 N17 109.4(4) . . ?
N13 B3 N17 109.4(4) . . ?
N15 B3 H6 114(2) . . ?
N13 B3 H6 106(2) . . ?
N17 B3 H6 108(3) . . ?
H4 B4 N19 106(4) . . ?
H4 B4 N23 105(4) . . ?
N19 B4 N23 110.1(5) . . ?
H4 B4 N21 116(4) . . ?
N19 B4 N21 109.3(5) . . ?
N23 B4 N21 110.7(5) . . ?
H4 B4 H4 0(10) . . ?
N19 B4 H4 106(4) . . ?
N23 B4 H4 105(4) . . ?
N21 B4 H4 116(4) . . ?
N29 B5 N25 111.1(4) . . ?
N29 B5 N27 110.7(4) . . ?
N25 B5 N27 108.6(4) . . ?
N29 B5 H5 105(3) . . ?
N25 B5 H5 100(3) . . ?
N27 B5 H5 121(3) . . ?
C2 N1 N2 108.7(4) . . ?
C2 N1 B1 130.2(4) . . ?
N2 N1 B1 121.1(3) . . ?
C4 N2 N1 106.2(3) . . ?
C4 N2 Y1 133.8(3) . . ?
N1 N2 Y1 119.7(3) . . ?
C7 N3 N4 110.0(4) . . ?
C7 N3 B1 128.0(4) . . ?
N4 N3 B1 121.9(3) . . ?
C9 N4 N3 106.5(4) . . ?
C9 N4 Y1 133.1(3) . . ?
N3 N4 Y1 119.9(2) . . ?
C12 N5 N6 109.0(4) . . ?
C12 N5 B1 128.8(4) . . ?
N6 N5 B1 122.3(4) . . ?
C14 N6 N5 107.4(4) . . ?
C14 N6 Y1 132.3(3) . . ?
N5 N6 Y1 120.3(3) . . ?
C17 N7 N8 109.6(6) . . ?
C17 N7 B2 129.5(6) . . ?
N8 N7 B2 120.9(5) . . ?
C19 N8 N7 106.1(5) . . ?
C19 N8 Y2 132.9(4) . . ?
N7 N8 Y2 120.5(4) . . ?
C22 N9 N10 109.2(7) . . ?
C22 N9 B2 128.6(7) . . ?
N10 N9 B2 122.0(5) . . ?
C24 N10 N9 108.6(6) . . ?
C24 N10 Y2 131.9(5) . . ?
N9 N10 Y2 119.5(4) . . ?
C27 N11 N12 109.5(7) . . ?
C27 N11 B2 129.7(7) . . ?
N12 N11 B2 120.8(5) . . ?
C29 N12 N11 106.8(5) . . ?
C29 N12 Y2 132.9(5) . . ?
N11 N12 Y2 119.9(4) . . ?
C32 N13 N14 109.7(4) . . ?
C32 N13 B3 127.7(5) . . ?
N14 N13 B3 122.6(4) . . ?
C34 N14 N13 107.0(4) . . ?
C34 N14 Y3 132.3(4) . . ?
N13 N14 Y3 119.6(3) . . ?
N16 N15 C37 109.6(5) . . ?
N16 N15 B3 122.3(4) . . ?
C37 N15 B3 128.0(5) . . ?
N15 N16 C39 107.8(5) . . ?
N15 N16 Y3 121.4(3) . . ?
C39 N16 Y3 130.8(4) . . ?
C42 N17 N18 109.9(5) . . ?
C42 N17 B3 129.2(5) . . ?
N18 N17 B3 120.8(4) . . ?
C44 N18 N17 106.0(4) . . ?
C44 N18 Y3 131.6(3) . . ?
N17 N18 Y3 120.2(3) . . ?
C73 N19 N20 108.9(5) . . ?
C73 N19 B4 128.7(6) . . ?
N20 N19 B4 122.3(5) . . ?
C75 N20 N19 107.1(5) . . ?
C75 N20 Y4 134.2(5) . . ?
N19 N20 Y4 117.5(3) . . ?
C78 N21 N22 109.1(5) . . ?
C78 N21 B4 129.9(5) . . ?
N22 N21 B4 120.9(5) . . ?
C80 N22 N21 107.4(5) . . ?
C80 N22 Y4 132.2(4) . . ?
N21 N22 Y4 119.4(3) . . ?
C83 N23 N24 109.2(6) . . ?
C83 N23 B4 128.9(6) . . ?
N24 N23 B4 121.9(5) . . ?
N23 N24 C85 107.2(5) . . ?
N23 N24 Y4 118.7(4) . . ?
C85 N24 Y4 133.5(4) . . ?
C88 N25 N26 109.0(4) . . ?
C88 N25 B5 129.5(4) . . ?
N26 N25 B5 121.5(4) . . ?
C90 N26 N25 106.4(4) . . ?
C90 N26 Y5 134.3(3) . . ?
N25 N26 Y5 118.6(3) . . ?
C93 N27 N28 108.9(4) . . ?
C93 N27 B5 129.4(4) . . ?
N28 N27 B5 121.7(3) . . ?
C95 N28 N27 107.4(4) . . ?
C95 N28 Y5 134.6(3) . . ?
N27 N28 Y5 118.1(3) . . ?
C98 N29 N30 108.8(4) . . ?
C98 N29 B5 128.5(4) . . ?
N30 N29 B5 122.7(3) . . ?
C100 N30 N29 107.1(4) . . ?
C100 N30 Y5 135.4(3) . . ?
N29 N30 Y5 117.5(3) . . ?
Si1 S1 Y1 138.72(7) . . ?
Si1 S1 K1' 105.21(7) . . ?
Y1 S1 K1' 111.29(6) . . ?
Si1 S1 K1 96.81(6) . . ?
Y1 S1 K1 105.68(5) . . ?
Si1 S2 Y2 84.52(5) . . ?
Si1 S2 K1 86.87(6) . . ?
Y2 S2 K1 94.99(5) . . ?
Si1 S3 Y2 84.07(5) . . ?
Si1 S3 K1' 85.10(6) . . ?
Y2 S3 K1' 92.56(5) . . ?
Si2 S4 Y2 143.70(9) . . ?
Si2 S4 K1' 101.07(9) . . ?
Y2 S4 K1' 109.67(6) . . ?
Si2 S4 K1 99.66(7) . . ?
Y2 S4 K1 102.94(6) . . ?
Si2 S5 Y3 84.88(6) . . ?
Si2 S5 K1' 84.78(7) . . ?
Y3 S5 K1' 93.47(5) . . ?
Si2 S6 Y3 84.68(6) . . ?
Si2 S6 K1 87.84(6) . . ?
Y3 S6 K1 92.02(4) . . ?
Si3 S7 Y3 141.30(7) . . ?
Si3 S7 K1' 107.55(6) . . ?
Y3 S7 K1' 107.64(5) . . ?
Si3 S7 K1 97.88(6) . . ?
Y3 S7 K1 102.29(5) . . ?
Si3 S8 Y1 84.55(5) . . ?
Si3 S9 Y1 83.84(5) . . ?
Si3 S9 K1 86.13(5) . . ?
Y1 S9 K1 93.74(4) . . ?
C51 Si1 S1 108.38(15) . . ?
C51 Si1 S2 108.44(17) . . ?
S1 Si1 S2 111.53(8) . . ?
C51 Si1 S3 112.38(16) . . ?
S1 Si1 S3 106.89(8) . . ?
S2 Si1 S3 109.25(7) . . ?
C51 Si1 Y2 136.01(15) . . ?
S1 Si1 Y2 115.60(6) . . ?
S2 Si1 Y2 55.04(5) . . ?
S3 Si1 Y2 55.21(4) . . ?
C57 Si2 S4 108.2(2) . . ?
C57 Si2 S5 109.3(3) . . ?
S4 Si2 S5 110.85(10) . . ?
C57 Si2 S6 111.5(2) . . ?
S4 Si2 S6 108.23(9) . . ?
S5 Si2 S6 108.66(9) . . ?
C57 Si2 Y3 136.3(2) . . ?
S4 Si2 Y3 115.45(7) . . ?
S5 Si2 Y3 55.02(5) . . ?
S6 Si2 Y3 54.78(5) . . ?
C63 Si3 S7 108.86(16) . . ?
C63 Si3 S8 110.74(15) . . ?
S7 Si3 S8 107.25(7) . . ?
C63 Si3 S9 108.58(17) . . ?
S7 Si3 S9 112.29(7) . . ?
S8 Si3 S9 109.14(7) . . ?
C63 Si3 Y1 136.99(16) . . ?
S7 Si3 Y1 114.13(6) . . ?
S8 Si3 Y1 55.00(4) . . ?
S9 Si3 Y1 55.77(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 109.4(4) . . ?
N1 C2 C1 121.3(5) . . ?
C3 C2 C1 129.3(4) . . ?
C2 C3 C4 106.2(4) . . ?
C2 C3 H3 126.9 . . ?
C4 C3 H3 126.9 . . ?
N2 C4 C3 109.5(4) . . ?
N2 C4 C5 122.5(4) . . ?
C3 C4 C5 127.9(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 107.4(5) . . ?
N3 C7 C6 124.1(5) . . ?
C8 C7 C6 128.4(5) . . ?
C7 C8 C9 106.2(4) . . ?
C7 C8 H8 126.9 . . ?
C9 C8 H8 126.9 . . ?
N4 C9 C8 109.8(4) . . ?
N4 C9 C10 121.9(4) . . ?
C8 C9 C10 128.3(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N5 107.8(4) . . ?
C13 C12 C11 129.5(5) . . ?
N5 C12 C11 122.7(5) . . ?
C12 C13 C14 106.4(4) . . ?
C12 C13 H13 126.8 . . ?
C14 C13 H13 126.8 . . ?
N6 C14 C13 109.4(4) . . ?
N6 C14 C15 122.4(4) . . ?
C13 C14 C15 128.2(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N7 C17 C18 108.6(7) . . ?
N7 C17 C16 122.0(8) . . ?
C18 C17 C16 129.4(8) . . ?
C17 C18 C19 106.7(7) . . ?
C17 C18 H18 126.7 . . ?
C19 C18 H18 126.7 . . ?
N8 C19 C18 109.0(7) . . ?
N8 C19 C20 124.1(6) . . ?
C18 C19 C20 126.8(7) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N9 C22 C23 107.2(8) . . ?
N9 C22 C21 123.0(9) . . ?
C23 C22 C21 129.6(9) . . ?
C22 C23 C24 107.3(8) . . ?
C22 C23 H23 126.3 . . ?
C24 C23 H23 126.3 . . ?
N10 C24 C23 107.7(8) . . ?
N10 C24 C25 123.8(7) . . ?
C23 C24 C25 128.5(8) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N11 C27 C28 107.4(7) . . ?
N11 C27 C26 121.8(9) . . ?
C28 C27 C26 130.5(8) . . ?
C27 C28 C29 107.6(7) . . ?
C27 C28 H28 126.2 . . ?
C29 C28 H28 126.2 . . ?
N12 C29 C28 108.6(8) . . ?
N12 C29 C30 122.5(6) . . ?
C28 C29 C30 128.8(8) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N13 C32 C33 107.3(5) . . ?
N13 C32 C31 123.4(5) . . ?
C33 C32 C31 129.2(5) . . ?
C32 C33 C34 106.2(5) . . ?
C32 C33 H33 126.9 . . ?
C34 C33 H33 126.9 . . ?
N14 C34 C33 109.8(5) . . ?
N14 C34 C35 122.5(5) . . ?
C33 C34 C35 127.7(5) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 N15 107.8(6) . . ?
C38 C37 C36 129.9(6) . . ?
N15 C37 C36 122.2(6) . . ?
C37 C38 C39 107.9(5) . . ?
C37 C38 H38 126.1 . . ?
C39 C38 H38 126.1 . . ?
N16 C39 C38 106.8(5) . . ?
N16 C39 C40 123.2(6) . . ?
C38 C39 C40 129.9(5) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N17 C42 C43 107.2(5) . . ?
N17 C42 C41 123.9(6) . . ?
C43 C42 C41 128.7(6) . . ?
C44 C43 C42 106.5(5) . . ?
C44 C43 H43 126.8 . . ?
C42 C43 H43 126.8 . . ?
N18 C44 C43 110.3(5) . . ?
N18 C44 C45 120.9(5) . . ?
C43 C44 C45 128.8(5) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C51 C46 C47 119.5(6) . . ?
C51 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C48 C47 C46 121.7(6) . . ?
C48 C47 H47 119.2 . . ?
C46 C47 H47 119.2 . . ?
C47 C48 C49 120.1(6) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C50 C49 C48 119.3(6) . . ?
C50 C49 H49 120.4 . . ?
C48 C49 H49 120.4 . . ?
C49 C50 C51 120.8(6) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
C46 C51 C50 118.5(5) . . ?
C46 C51 Si1 120.6(4) . . ?
C50 C51 Si1 120.6(4) . . ?
C57 C52 C53 122.9(9) . . ?
C57 C52 H52 118.5 . . ?
C53 C52 H52 118.5 . . ?
C54 C53 C52 120.1(10) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 119.5(8) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
C54 C55 C56 120.2(9) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C57 C56 C55 119.7(9) . . ?
C57 C56 H56A 107.4 . . ?
C55 C56 H56A 107.4 . . ?
C57 C56 H56B 107.4 . . ?
C55 C56 H56B 107.4 . . ?
H56A C56 H56B 106.9 . . ?
C52 C57 C56 117.6(7) . . ?
C52 C57 Si2 121.4(6) . . ?
C56 C57 Si2 120.9(7) . . ?
C59 C58 C63 121.0(6) . . ?
C59 C58 H58 119.5 . . ?
C63 C58 H58 119.5 . . ?
C58 C59 C60 120.6(6) . . ?
C58 C59 H59 119.7 . . ?
C60 C59 H59 119.7 . . ?
C61 C60 C59 120.2(6) . . ?
C61 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?
C60 C61 C62 119.4(6) . . ?
C60 C61 H61 120.3 . . ?
C62 C61 H61 120.3 . . ?
C63 C62 C61 121.5(5) . . ?
C63 C62 H62 119.3 . . ?
C61 C62 H62 119.3 . . ?
C62 C63 C58 117.3(5) . . ?
C62 C63 Si3 123.8(4) . . ?
C58 C63 Si3 118.9(4) . . ?
C73 C72 H72A 109.5 . . ?
C73 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C73 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N19 C73 C74 108.0(7) . . ?
N19 C73 C72 125.0(7) . . ?
C74 C73 C72 126.9(7) . . ?
C75 C74 C73 105.8(6) . . ?
C75 C74 H74 127.1 . . ?
C73 C74 H74 127.1 . . ?
N20 C75 C74 110.1(6) . . ?
N20 C75 C76 121.1(7) . . ?
C74 C75 C76 128.9(7) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 H77A 109.5 . . ?
C78 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C78 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N21 C78 C79 108.9(6) . . ?
N21 C78 C77 122.2(6) . . ?
C79 C78 C77 128.9(6) . . ?
C78 C79 C80 106.1(6) . . ?
C78 C79 H79 127.0 . . ?
C80 C79 H79 127.0 . . ?
N22 C80 C79 108.4(5) . . ?
N22 C80 C81 121.8(6) . . ?
C79 C80 C81 129.7(5) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C83 C82 H82A 109.5 . . ?
C83 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C83 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C84 C83 N23 108.4(6) . . ?
C84 C83 C82 131.9(6) . . ?
N23 C83 C82 119.4(7) . . ?
C83 C84 C85 107.3(6) . . ?
C83 C84 H84 126.3 . . ?
C85 C84 H84 126.3 . . ?
N24 C85 C84 107.9(6) . . ?
N24 C85 C86 122.1(6) . . ?
C84 C85 C86 130.0(7) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C88 C87 H87A 109.5 . . ?
C88 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C88 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C89 C88 N25 107.9(4) . . ?
C89 C88 C87 130.9(5) . . ?
N25 C88 C87 121.1(5) . . ?
C88 C89 C90 107.2(5) . . ?
C88 C89 H89 126.4 . . ?
C90 C89 H89 126.4 . . ?
N26 C90 C89 109.5(4) . . ?
N26 C90 C91 120.9(4) . . ?
C89 C90 C91 129.6(5) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C93 C92 H92A 109.5 . . ?
C93 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C93 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N27 C93 C94 108.0(4) . . ?
N27 C93 C92 122.0(5) . . ?
C94 C93 C92 130.0(5) . . ?
C93 C94 C95 106.4(4) . . ?
C93 C94 H94 126.8 . . ?
C95 C94 H94 126.8 . . ?
N28 C95 C94 109.4(5) . . ?
N28 C95 C96 121.6(4) . . ?
C94 C95 C96 129.0(5) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C98 C97 H97A 109.5 . . ?
C98 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C98 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
N29 C98 C99 107.7(4) . . ?
N29 C98 C97 122.4(5) . . ?
C99 C98 C97 129.9(5) . . ?
C98 C99 C100 106.7(5) . . ?
C98 C99 H99 126.7 . . ?
C100 C99 H99 126.7 . . ?
N30 C100 C99 109.7(4) . . ?
N30 C100 C101 121.3(5) . . ?
C99 C100 C101 129.0(5) . . ?
C100 C101 H10D 109.5 . . ?
C100 C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C100 C101 H10F 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
O1 C67 C66 103.6(11) . . ?
O1 C67 H67A 111.0 . . ?
C66 C67 H67A 111.0 . . ?
O1 C67 H67B 111.0 . . ?
C66 C67 H67B 111.0 . . ?
H67A C67 H67B 109.0 . . ?
C65 C64 O1 107.7(12) . . ?
C65 C64 H64A 110.2 . . ?
O1 C64 H64A 110.2 . . ?
C65 C64 H64B 110.2 . . ?
O1 C64 H64B 110.2 . . ?
H64A C64 H64B 108.5 . . ?
C65 C66 C67 110.1(13) . . ?
C65 C66 H66A 109.6 . . ?
C67 C66 H66A 109.6 . . ?
C65 C66 H66B 109.6 . . ?
C67 C66 H66B 109.6 . . ?
H66A C66 H66B 108.1 . . ?
C66 C65 C64 108.2(14) . . ?
C66 C65 H65A 110.1 . . ?
C64 C65 H65A 110.1 . . ?
C66 C65 H65B 110.1 . . ?
C64 C65 H65B 110.1 . . ?
H65A C65 H65B 108.4 . . ?
C67 O1 C64 109.3(9) . . ?
C67 O1 K1 122.6(8) . . ?
C64 O1 K1 124.5(6) . . ?
O2 C71 C70 108.0 . . ?
O2 C71 H71A 110.1 . . ?
C70 C71 H71A 110.1 . . ?
O2 C71 H71B 110.1 . . ?
C70 C71 H71B 110.1 . . ?
H71A C71 H71B 108.4 . . ?
C71 O2 C68 108.0 . . ?
C71 O2 K1' 129.9(10) . . ?
C68 O2 K1' 122.0(10) . . ?
C69 C68 O2 108.0 . . ?
C69 C68 H68A 110.1 . . ?
O2 C68 H68A 110.1 . . ?
C69 C68 H68B 110.1 . . ?
O2 C68 H68B 110.1 . . ?
H68A C68 H68B 108.4 . . ?
C68 C69 C70 108.0 . . ?
C68 C69 H69A 110.1 . . ?
C70 C69 H69A 110.1 . . ?
C68 C69 H69B 110.1 . . ?
C70 C69 H69B 110.1 . . ?
H69A C69 H69B 108.4 . . ?
C71 C70 C69 108.0 . . ?
C71 C70 H70A 110.1 . . ?
C69 C70 H70A 110.1 . . ?
C71 C70 H70B 110.1 . . ?
C69 C70 H70B 110.1 . . ?
H70A C70 H70B 108.4 . . ?

_refine_diff_density_max         3.384
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.128




####################################################################### 
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#######################################################################

data_ga_240305b
_database_code_depnum_ccdc_archive 'CCDC 2365569'
loop_
_audit_author_name
_audit_author_address
'Cai Jiamin'
;Fudan University
China
;
_audit_update_record             
;
2024-06-25 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;
_audit_creation_date             2024-03-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H53 B N7 O S Si3 Y'
_chemical_formula_sum            'C31 H53 B N7 O S Si3 Y'
_chemical_formula_weight         755.85
_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 0.0137 0.0067 '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'
B B 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2153 0.2529 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.4654 1.5873 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.1492(6)
_cell_length_b                   29.6721(12)
_cell_length_c                   9.7824(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.0320(10)
_cell_angle_gamma                90
_cell_volume                     3926.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      53.119
_cell_measurement_theta_min      4.988
_shelx_estimated_absorpt_T_max   0.588
_shelx_estimated_absorpt_T_min   0.423
_exptl_absorpt_coefficient_mu    2.472
_exptl_absorpt_correction_T_max  0.7505
_exptl_absorpt_correction_T_min  0.5325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            33650
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        53.138
_diffrn_reflns_theta_max         53.138
_diffrn_reflns_theta_min         3.847
_diffrn_ambient_temperature      173.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           2.86
_diffrn_source_power             0.1999426
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           69.91
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6506
_reflns_number_total             6888
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.083
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         6888
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0471
_refine_ls_restrained_S_all      1.041
_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)+(0.0548P)²+5.2305P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1230
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups, All Si(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq: with sigma of 0.02 and
sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C1(H1), B1(H1A)
3.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C30(H30A,H30B), C28(H28A,H28B), C29(H29A,H29B)
3.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C25(H25), C20(H20), C8(H8), C9(H9), C12(H12), C10(H10), C11(H11)
3.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C13(H13A,H13B,H13C), C4(H4A,H4B,H4C), C23(H23A,H23B,H23C),
 C17(H17A,H17B,H17C), C27(H27A,H27B,H27C), C5(H5A,H5B,H5C), C3(H3C,H3D,H3E),
 C18(H18A,H18B,H18C), C22(H22A,H22B,H22C), C2(H2A,H2B,H2C)
;
_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
Y1 Y 0.25452(2) 0.61918(2) 0.30362(3) 0.04357(12) Uani 1 1 d . . . . .
Si1 Si 0.21682(7) 0.50549(3) 0.16164(10) 0.0480(2) Uani 1 1 d . . . . .
S1 S 0.37645(7) 0.66108(3) 0.18657(12) 0.0642(3) Uani 1 1 d . . . . .
Si2 Si 0.40167(7) 0.55627(3) 0.18089(10) 0.0530(2) Uani 1 1 d . . . . .
Si3 Si 0.58004(10) 0.62775(5) 0.23343(17) 0.0819(4) Uani 1 1 d . . . . .
H3A H 0.557(4) 0.6510(17) 0.132(6) 0.098 Uiso 1 1 d . U . . .
H3B H 0.654(4) 0.5913(17) 0.263(5) 0.098 Uiso 1 1 d . U . . .
N7 N 0.1550(2) 0.58879(9) 0.4459(3) 0.0452(6) Uani 1 1 d . . . . .
O1 O 0.3626(2) 0.63016(9) 0.5472(3) 0.0615(6) Uani 1 1 d . . . . .
N1 N 0.2887(2) 0.55297(9) 0.2109(3) 0.0433(6) Uani 1 1 d . . . . .
N6 N 0.0592(2) 0.60293(9) 0.4233(3) 0.0483(6) Uani 1 1 d . . . . .
N3 N 0.0960(2) 0.62873(9) 0.1287(3) 0.0501(7) Uani 1 1 d . . . . .
N2 N 0.0123(2) 0.63626(9) 0.1723(3) 0.0535(7) Uani 1 1 d . . . . .
N5 N 0.1787(3) 0.68881(9) 0.3684(3) 0.0607(8) Uani 1 1 d . . . . .
N4 N 0.0862(3) 0.68560(10) 0.3876(4) 0.0628(8) Uani 1 1 d . . . . .
C14 C 0.1678(3) 0.55371(11) 0.5359(3) 0.0459(7) Uani 1 1 d . . . . .
C15 C 0.0821(3) 0.54512(12) 0.5712(4) 0.0526(8) Uani 1 1 d . . . . .
H15 H 0.071856 0.522123 0.632948 0.063 Uiso 1 1 calc R U . . .
C6 C 0.0904(3) 0.51228(12) 0.1824(4) 0.0551(8) Uani 1 1 d . . . . .
H6A H 0.095496 0.516195 0.283794 0.083 Uiso 1 1 calc R U . . .
H6B H 0.050869 0.485401 0.145601 0.083 Uiso 1 1 calc R U . . .
H6C H 0.058489 0.538812 0.128699 0.083 Uiso 1 1 calc R U . . .
C16 C 0.0145(3) 0.57660(12) 0.4990(4) 0.0536(8) Uani 1 1 d . . . . .
C24 C 0.0655(3) 0.62584(11) -0.0144(4) 0.0553(9) Uani 1 1 d . . . . .
C13 C 0.2646(3) 0.52911(13) 0.5837(4) 0.0590(9) Uani 1 1 d . . . . .
H13A H 0.298128 0.531222 0.509258 0.089 Uiso 1 1 calc R U . . .
H13B H 0.252712 0.497365 0.600792 0.089 Uiso 1 1 calc R U . . .
H13C H 0.306323 0.542684 0.672183 0.089 Uiso 1 1 calc R U . . .
C26 C -0.0676(3) 0.63730(12) 0.0557(5) 0.0646(10) Uani 1 1 d . . . . .
C25 C -0.0360(3) 0.63094(13) -0.0631(4) 0.0659(10) Uani 1 1 d . . . . .
H25 H -0.076135 0.630192 -0.159757 0.079 Uiso 1 1 calc R U . . .
C31 C 0.3285(3) 0.64508(15) 0.6670(4) 0.0639(10) Uani 1 1 d . . . . .
H31A H 0.304595 0.619267 0.711722 0.077 Uiso 1 1 calc R U . . .
H31B H 0.274541 0.667403 0.635128 0.077 Uiso 1 1 calc R U . . .
C4 C 0.2719(3) 0.45383(14) 0.2691(5) 0.0725(11) Uani 1 1 d . . . . .
H4A H 0.329521 0.443736 0.241048 0.109 Uiso 1 1 calc R U . . .
H4B H 0.222432 0.429723 0.250658 0.109 Uiso 1 1 calc R U . . .
H4C H 0.292290 0.461293 0.371137 0.109 Uiso 1 1 calc R U . . .
C23 C 0.1373(3) 0.61950(14) -0.0984(4) 0.0672(11) Uani 1 1 d . . . . .
H23A H 0.101307 0.617103 -0.200294 0.101 Uiso 1 1 calc R U . . .
H23B H 0.175490 0.591882 -0.066956 0.101 Uiso 1 1 calc R U . . .
H23C H 0.182325 0.645358 -0.083125 0.101 Uiso 1 1 calc R U . . .
C17 C -0.0904(3) 0.58266(16) 0.4978(6) 0.0792(13) Uani 1 1 d . . . . .
H17A H -0.099877 0.613415 0.527827 0.119 Uiso 1 1 calc R U . . .
H17B H -0.106094 0.561083 0.563824 0.119 Uiso 1 1 calc R U . . .
H17C H -0.134090 0.577452 0.400972 0.119 Uiso 1 1 calc R U . . .
C19 C 0.2175(4) 0.72851(13) 0.4247(5) 0.0786(13) Uani 1 1 d . . . . .
C21 C 0.0689(4) 0.72288(15) 0.4567(6) 0.0866(14) Uani 1 1 d . . . . .
C27 C -0.1704(3) 0.64456(19) 0.0638(6) 0.0915(15) Uani 1 1 d . . . . .
H27A H -0.217529 0.640051 -0.030945 0.137 Uiso 1 1 calc R U . . .
H27B H -0.176619 0.675345 0.096391 0.137 Uiso 1 1 calc R U . . .
H27C H -0.184319 0.623026 0.131404 0.137 Uiso 1 1 calc R U . . .
C5 C 0.1963(3) 0.48832(15) -0.0303(4) 0.0697(11) Uani 1 1 d . . . . .
H5A H 0.172571 0.514300 -0.092728 0.105 Uiso 1 1 calc R U . . .
H5B H 0.147064 0.464141 -0.054842 0.105 Uiso 1 1 calc R U . . .
H5C H 0.258710 0.477593 -0.043012 0.105 Uiso 1 1 calc R U . . .
C7 C 0.6354(3) 0.67117(15) 0.3699(5) 0.0691(11) Uani 1 1 d . U . . .
C20 C 0.1500(5) 0.75023(15) 0.4816(6) 0.0968(18) Uani 1 1 d . . . . .
H20 H 0.158697 0.778610 0.528564 0.116 Uiso 1 1 calc R U . . .
C30 C 0.4191(4) 0.66624(19) 0.7705(5) 0.0850(14) Uani 1 1 d . . . . .
H30A H 0.425422 0.698275 0.746269 0.102 Uiso 1 1 calc R U . . .
H30B H 0.415411 0.664382 0.869861 0.102 Uiso 1 1 calc R U . . .
C8 C 0.7002(3) 0.65817(19) 0.5023(6) 0.0856(14) Uani 1 1 d . U . . .
H8 H 0.718732 0.627400 0.518394 0.103 Uiso 1 1 calc R U . . .
C1 C 0.4576(3) 0.61088(14) 0.2543(5) 0.0652(10) Uani 1 1 d . . . . .
H1 H 0.466834 0.609542 0.359521 0.078 Uiso 1 1 calc R U . . .
C3 C 0.3993(5) 0.5546(2) -0.0119(5) 0.111(2) Uani 1 1 d . . . . .
H3C H 0.366481 0.526946 -0.056257 0.166 Uiso 1 1 calc R U . . .
H3D H 0.467202 0.555190 -0.018168 0.166 Uiso 1 1 calc R U . . .
H3E H 0.363146 0.580841 -0.061883 0.166 Uiso 1 1 calc R U . . .
B1 B 0.0189(3) 0.64490(14) 0.3305(5) 0.0585(10) Uani 1 1 d . . . . .
H1A H -0.048835 0.651719 0.337157 0.070 Uiso 1 1 calc R U . . .
C9 C 0.7379(4) 0.6895(2) 0.6105(6) 0.1021(18) Uani 1 1 d . U . . .
H9 H 0.783556 0.680009 0.697809 0.122 Uiso 1 1 calc R U . . .
C18 C 0.3151(5) 0.74427(17) 0.4197(6) 0.108(2) Uani 1 1 d . . . . .
H18A H 0.312613 0.750805 0.320500 0.162 Uiso 1 1 calc R U . . .
H18B H 0.364563 0.720818 0.457953 0.162 Uiso 1 1 calc R U . . .
H18C H 0.333146 0.771685 0.477338 0.162 Uiso 1 1 calc R U . . .
C28 C 0.4708(4) 0.6296(2) 0.5968(5) 0.1017(19) Uani 1 1 d . . . . .
H28A H 0.497504 0.652536 0.544631 0.122 Uiso 1 1 calc R U . . .
H28B H 0.495533 0.599656 0.578421 0.122 Uiso 1 1 calc R U . . .
C22 C -0.0249(6) 0.7296(2) 0.4968(9) 0.137(3) Uani 1 1 d . . . . .
H22A H -0.026795 0.708235 0.572377 0.206 Uiso 1 1 calc R U . . .
H22B H -0.081851 0.724408 0.412822 0.206 Uiso 1 1 calc R U . . .
H22C H -0.027083 0.760450 0.531285 0.206 Uiso 1 1 calc R U . . .
C12 C 0.6093(4) 0.71643(18) 0.3590(6) 0.1039(19) Uani 1 1 d . U . . .
H12 H 0.564133 0.726900 0.272625 0.125 Uiso 1 1 calc R U . . .
C2 C 0.4897(4) 0.5114(2) 0.2755(8) 0.108(2) Uani 1 1 d . . . . .
H2A H 0.500306 0.513973 0.378786 0.162 Uiso 1 1 calc R U . . .
H2B H 0.552923 0.515106 0.254599 0.162 Uiso 1 1 calc R U . . .
H2C H 0.462049 0.481705 0.242644 0.162 Uiso 1 1 calc R U . . .
C29 C 0.5038(4) 0.6395(2) 0.7539(6) 0.106(2) Uani 1 1 d . . . . .
H29A H 0.513331 0.611495 0.811277 0.128 Uiso 1 1 calc R U . . .
H29B H 0.565811 0.657236 0.781140 0.128 Uiso 1 1 calc R U . . .
C10 C 0.7104(5) 0.7334(3) 0.5929(7) 0.115(2) Uani 1 1 d . U . . .
H10 H 0.735939 0.754551 0.667490 0.137 Uiso 1 1 calc R U . . .
C11 C 0.6461(6) 0.7467(2) 0.4679(8) 0.132(3) Uani 1 1 d . U . . .
H11 H 0.626054 0.777322 0.455169 0.158 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
Y1 S1 2.6438(10) . ?
Y1 Si2 3.2748(10) . ?
Y1 N7 2.426(3) . ?
Y1 O1 2.447(2) . ?
Y1 N1 2.275(3) . ?
Y1 N3 2.407(3) . ?
Y1 N5 2.494(3) . ?
Si1 N1 1.722(3) . ?
Si1 C6 1.870(4) . ?
Si1 C4 1.892(4) . ?
Si1 C5 1.884(4) . ?
S1 C1 1.879(4) . ?
Si2 N1 1.710(3) . ?
Si2 C1 1.853(4) . ?
Si2 C3 1.877(5) . ?
Si2 C2 1.872(5) . ?
Si3 H3A 1.17(5) . ?
Si3 H3B 1.47(5) . ?
Si3 C7 1.856(5) . ?
Si3 C1 1.871(4) . ?
N7 N6 1.372(4) . ?
N7 C14 1.341(4) . ?
O1 C31 1.459(4) . ?
O1 C28 1.464(5) . ?
N6 C16 1.355(4) . ?
N6 B1 1.548(5) . ?
N3 N2 1.389(4) . ?
N3 C24 1.342(5) . ?
N2 C26 1.351(5) . ?
N2 B1 1.544(5) . ?
N5 N4 1.379(5) . ?
N5 C19 1.347(5) . ?
N4 C21 1.356(5) . ?
N4 B1 1.538(6) . ?
C14 C15 1.379(5) . ?
C14 C13 1.501(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.375(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C16 C17 1.491(5) . ?
C24 C25 1.383(6) . ?
C24 C23 1.494(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C26 C25 1.374(6) . ?
C26 C27 1.495(6) . ?
C25 H25 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30 1.518(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 C20 1.397(7) . ?
C19 C18 1.472(7) . ?
C21 C20 1.368(8) . ?
C21 C22 1.502(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C7 C8 1.404(6) . ?
C7 C12 1.389(7) . ?
C20 H20 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.485(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(8) . ?
C1 H1 1.0000 . ?
C3 H3C 0.9800 . ?
C3 H3D 0.9800 . ?
C3 H3E 0.9800 . ?
B1 H1A 1.0000 . ?
C9 H9 0.9500 . ?
C9 C10 1.356(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.499(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C11 1.373(8) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C10 H10 0.9500 . ?
C10 C11 1.352(8) . ?
C11 H11 0.9500 . ?

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
S1 Y1 Si2 62.85(3) . . ?
N7 Y1 S1 170.28(7) . . ?
N7 Y1 Si2 122.47(6) . . ?
N7 Y1 O1 78.05(9) . . ?
N7 Y1 N5 78.27(9) . . ?
O1 Y1 S1 93.35(7) . . ?
O1 Y1 Si2 98.62(7) . . ?
O1 Y1 N5 80.49(10) . . ?
N1 Y1 S1 89.51(7) . . ?
N1 Y1 Si2 29.45(7) . . ?
N1 Y1 N7 97.74(9) . . ?
N1 Y1 O1 110.98(9) . . ?
N1 Y1 N3 94.65(9) . . ?
N1 Y1 N5 167.03(11) . . ?
N3 Y1 S1 103.15(7) . . ?
N3 Y1 Si2 111.52(7) . . ?
N3 Y1 N7 82.79(9) . . ?
N3 Y1 O1 149.66(9) . . ?
N3 Y1 N5 72.68(10) . . ?
N5 Y1 S1 96.00(8) . . ?
N5 Y1 Si2 158.82(7) . . ?
N1 Si1 C6 112.77(15) . . ?
N1 Si1 C4 113.19(18) . . ?
N1 Si1 C5 113.95(17) . . ?
C6 Si1 C4 106.18(19) . . ?
C6 Si1 C5 105.34(18) . . ?
C5 Si1 C4 104.6(2) . . ?
C1 S1 Y1 83.30(13) . . ?
N1 Si2 Y1 40.83(9) . . ?
N1 Si2 C1 107.34(16) . . ?
N1 Si2 C3 115.4(2) . . ?
N1 Si2 C2 113.2(2) . . ?
C1 Si2 Y1 66.72(13) . . ?
C1 Si2 C3 107.0(2) . . ?
C1 Si2 C2 106.5(3) . . ?
C3 Si2 Y1 123.9(2) . . ?
C2 Si2 Y1 128.8(2) . . ?
C2 Si2 C3 106.9(3) . . ?
H3A Si3 H3B 127(3) . . ?
C7 Si3 H3A 99(2) . . ?
C7 Si3 H3B 104.2(19) . . ?
C7 Si3 C1 108.46(19) . . ?
C1 Si3 H3A 102(2) . . ?
C1 Si3 H3B 114.2(19) . . ?
N6 N7 Y1 120.37(19) . . ?
C14 N7 Y1 132.5(2) . . ?
C14 N7 N6 106.3(3) . . ?
C31 O1 Y1 124.3(2) . . ?
C31 O1 C28 107.3(3) . . ?
C28 O1 Y1 128.0(2) . . ?
Si1 N1 Y1 129.88(14) . . ?
Si2 N1 Y1 109.72(13) . . ?
Si2 N1 Si1 120.27(15) . . ?
N7 N6 B1 121.2(3) . . ?
C16 N6 N7 109.5(3) . . ?
C16 N6 B1 129.3(3) . . ?
N2 N3 Y1 120.1(2) . . ?
C24 N3 Y1 133.0(3) . . ?
C24 N3 N2 106.8(3) . . ?
N3 N2 B1 121.9(3) . . ?
C26 N2 N3 108.8(3) . . ?
C26 N2 B1 129.2(3) . . ?
N4 N5 Y1 118.3(2) . . ?
C19 N5 Y1 132.3(3) . . ?
C19 N5 N4 107.1(3) . . ?
N5 N4 B1 121.1(3) . . ?
C21 N4 N5 109.2(4) . . ?
C21 N4 B1 129.7(4) . . ?
N7 C14 C15 110.4(3) . . ?
N7 C14 C13 121.2(3) . . ?
C15 C14 C13 128.4(3) . . ?
C14 C15 H15 127.0 . . ?
C16 C15 C14 106.1(3) . . ?
C16 C15 H15 127.0 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N6 C16 C15 107.8(3) . . ?
N6 C16 C17 123.4(3) . . ?
C15 C16 C17 128.8(3) . . ?
N3 C24 C25 109.6(4) . . ?
N3 C24 C23 121.3(3) . . ?
C25 C24 C23 129.0(4) . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C26 C25 108.2(4) . . ?
N2 C26 C27 123.0(4) . . ?
C25 C26 C27 128.8(4) . . ?
C24 C25 H25 126.7 . . ?
C26 C25 C24 106.6(4) . . ?
C26 C25 H25 126.7 . . ?
O1 C31 H31A 110.9 . . ?
O1 C31 H31B 110.9 . . ?
O1 C31 C30 104.4(3) . . ?
H31A C31 H31B 108.9 . . ?
C30 C31 H31A 110.9 . . ?
C30 C31 H31B 110.9 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
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 . . ?
N5 C19 C20 108.7(5) . . ?
N5 C19 C18 122.6(4) . . ?
C20 C19 C18 128.7(4) . . ?
N4 C21 C20 107.9(4) . . ?
N4 C21 C22 122.7(5) . . ?
C20 C21 C22 129.4(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C8 C7 Si3 119.8(4) . . ?
C12 C7 Si3 124.7(4) . . ?
C12 C7 C8 115.1(5) . . ?
C19 C20 H20 126.5 . . ?
C21 C20 C19 107.0(4) . . ?
C21 C20 H20 126.5 . . ?
C31 C30 H30A 110.8 . . ?
C31 C30 H30B 110.8 . . ?
H30A C30 H30B 108.8 . . ?
C29 C30 C31 104.9(4) . . ?
C29 C30 H30A 110.8 . . ?
C29 C30 H30B 110.8 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.3(5) . . ?
C9 C8 H8 119.4 . . ?
S1 C1 H1 106.1 . . ?
Si2 C1 S1 114.2(2) . . ?
Si2 C1 Si3 119.7(2) . . ?
Si2 C1 H1 106.1 . . ?
Si3 C1 S1 103.8(2) . . ?
Si3 C1 H1 106.1 . . ?
Si2 C3 H3C 109.5 . . ?
Si2 C3 H3D 109.5 . . ?
Si2 C3 H3E 109.5 . . ?
H3C C3 H3D 109.5 . . ?
H3C C3 H3E 109.5 . . ?
H3D C3 H3E 109.5 . . ?
N6 B1 H1A 108.7 . . ?
N2 B1 N6 111.0(3) . . ?
N2 B1 H1A 108.7 . . ?
N4 B1 N6 109.6(3) . . ?
N4 B1 N2 110.1(3) . . ?
N4 B1 H1A 108.7 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.9(5) . . ?
C10 C9 H9 119.6 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 C28 H28A 110.0 . . ?
O1 C28 H28B 110.0 . . ?
O1 C28 C29 108.6(4) . . ?
H28A C28 H28B 108.4 . . ?
C29 C28 H28A 110.0 . . ?
C29 C28 H28B 110.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C7 C12 H12 118.7 . . ?
C11 C12 C7 122.7(5) . . ?
C11 C12 H12 118.7 . . ?
Si2 C2 H2A 109.5 . . ?
Si2 C2 H2B 109.5 . . ?
Si2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C30 C29 C28 101.4(4) . . ?
C30 C29 H29A 111.5 . . ?
C30 C29 H29B 111.5 . . ?
C28 C29 H29A 111.5 . . ?
C28 C29 H29B 111.5 . . ?
H29A C29 H29B 109.3 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.1(6) . . ?
C11 C10 H10 120.4 . . ?
C12 C11 H11 119.6 . . ?
C10 C11 C12 120.9(6) . . ?
C10 C11 H11 119.6 . . ?

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
Y1 S1 C1 Si2 59.91(19) . . . . ?
Y1 S1 C1 Si3 -168.03(19) . . . . ?
Y1 Si2 N1 Si1 176.3(2) . . . . ?
Y1 Si2 C1 S1 -49.05(17) . . . . ?
Y1 Si2 C1 Si3 -173.0(3) . . . . ?
Y1 N7 N6 C16 170.7(2) . . . . ?
Y1 N7 N6 B1 -12.6(4) . . . . ?
Y1 N7 C14 C15 -169.1(2) . . . . ?
Y1 N7 C14 C13 10.2(5) . . . . ?
Y1 O1 C31 C30 -155.8(3) . . . . ?
Y1 O1 C28 C29 178.0(4) . . . . ?
Y1 N3 N2 C26 -175.8(2) . . . . ?
Y1 N3 N2 B1 8.0(4) . . . . ?
Y1 N3 C24 C25 175.2(2) . . . . ?
Y1 N3 C24 C23 -6.5(5) . . . . ?
Y1 N5 N4 C21 164.4(3) . . . . ?
Y1 N5 N4 B1 -17.2(4) . . . . ?
Y1 N5 C19 C20 -161.3(3) . . . . ?
Y1 N5 C19 C18 19.8(7) . . . . ?
Si3 C7 C8 C9 -175.7(4) . . . . ?
Si3 C7 C12 C11 174.3(6) . . . . ?
N7 N6 C16 C15 0.0(4) . . . . ?
N7 N6 C16 C17 -179.6(4) . . . . ?
N7 N6 B1 N2 67.4(4) . . . . ?
N7 N6 B1 N4 -54.4(4) . . . . ?
N7 C14 C15 C16 -0.1(4) . . . . ?
O1 C31 C30 C29 -33.5(5) . . . . ?
O1 C28 C29 C30 -26.4(7) . . . . ?
N1 Si2 C1 S1 -53.2(2) . . . . ?
N1 Si2 C1 Si3 -177.1(2) . . . . ?
N6 N7 C14 C15 0.1(4) . . . . ?
N6 N7 C14 C13 179.4(3) . . . . ?
N3 N2 C26 C25 -0.6(4) . . . . ?
N3 N2 C26 C27 179.7(4) . . . . ?
N3 N2 B1 N6 -64.7(4) . . . . ?
N3 N2 B1 N4 56.9(4) . . . . ?
N3 C24 C25 C26 0.2(4) . . . . ?
N2 N3 C24 C25 -0.6(4) . . . . ?
N2 N3 C24 C23 177.7(3) . . . . ?
N2 C26 C25 C24 0.2(4) . . . . ?
N5 N4 C21 C20 0.3(6) . . . . ?
N5 N4 C21 C22 -178.8(5) . . . . ?
N5 N4 B1 N6 72.7(4) . . . . ?
N5 N4 B1 N2 -49.6(4) . . . . ?
N5 C19 C20 C21 -0.7(6) . . . . ?
N4 N5 C19 C20 0.9(5) . . . . ?
N4 N5 C19 C18 -178.0(5) . . . . ?
N4 C21 C20 C19 0.3(6) . . . . ?
C14 N7 N6 C16 -0.1(3) . . . . ?
C14 N7 N6 B1 176.6(3) . . . . ?
C14 C15 C16 N6 0.0(4) . . . . ?
C14 C15 C16 C17 179.6(4) . . . . ?
C6 Si1 N1 Y1 3.0(2) . . . . ?
C6 Si1 N1 Si2 -172.45(17) . . . . ?
C16 N6 B1 N2 -116.7(4) . . . . ?
C16 N6 B1 N4 121.5(4) . . . . ?
C24 N3 N2 C26 0.7(4) . . . . ?
C24 N3 N2 B1 -175.5(3) . . . . ?
C13 C14 C15 C16 -179.3(3) . . . . ?
C26 N2 B1 N6 119.9(4) . . . . ?
C26 N2 B1 N4 -118.5(4) . . . . ?
C31 O1 C28 C29 6.1(6) . . . . ?
C31 C30 C29 C28 36.1(6) . . . . ?
C4 Si1 N1 Y1 -117.6(2) . . . . ?
C4 Si1 N1 Si2 67.0(2) . . . . ?
C23 C24 C25 C26 -177.8(4) . . . . ?
C19 N5 N4 C21 -0.7(5) . . . . ?
C19 N5 N4 B1 177.7(4) . . . . ?
C21 N4 B1 N6 -109.2(5) . . . . ?
C21 N4 B1 N2 128.4(4) . . . . ?
C27 C26 C25 C24 179.9(4) . . . . ?
C5 Si1 N1 Y1 123.0(2) . . . . ?
C5 Si1 N1 Si2 -52.4(2) . . . . ?
C7 Si3 C1 S1 71.8(2) . . . . ?
C7 Si3 C1 Si2 -159.4(2) . . . . ?
C7 C8 C9 C10 2.3(9) . . . . ?
C7 C12 C11 C10 -0.1(12) . . . . ?
C8 C7 C12 C11 1.8(9) . . . . ?
C8 C9 C10 C11 -0.6(11) . . . . ?
C1 Si2 N1 Y1 5.89(19) . . . . ?
C1 Si2 N1 Si1 -177.84(19) . . . . ?
C1 Si3 C7 C8 93.1(4) . . . . ?
C1 Si3 C7 C12 -79.1(5) . . . . ?
C3 Si2 N1 Y1 -113.2(3) . . . . ?
C3 Si2 N1 Si1 63.0(3) . . . . ?
C3 Si2 C1 S1 71.2(3) . . . . ?
C3 Si2 C1 Si3 -52.8(4) . . . . ?
B1 N6 C16 C15 -176.3(3) . . . . ?
B1 N6 C16 C17 4.1(6) . . . . ?
B1 N2 C26 C25 175.3(3) . . . . ?
B1 N2 C26 C27 -4.5(6) . . . . ?
B1 N4 C21 C20 -178.0(4) . . . . ?
B1 N4 C21 C22 3.0(8) . . . . ?
C9 C10 C11 C12 -0.5(12) . . . . ?
C18 C19 C20 C21 178.1(6) . . . . ?
C28 O1 C31 C30 16.6(5) . . . . ?
C22 C21 C20 C19 179.2(6) . . . . ?
C12 C7 C8 C9 -2.8(7) . . . . ?
C2 Si2 N1 Y1 123.1(3) . . . . ?
C2 Si2 N1 Si1 -60.6(3) . . . . ?
C2 Si2 C1 S1 -174.8(3) . . . . ?
C2 Si2 C1 Si3 61.3(3) . . . . ?

_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_ga_91113f_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1971089'
loop_
_audit_author_name
_audit_author_address
'You Qing'
;Fudan university
China
;
_audit_update_record             
;
2020-02-21 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H124 B4 Cl4 K N26 Si4 Y3'
_chemical_formula_weight         1957.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
B B 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2153 0.2529 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.4654 1.5873 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3778 0.8310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.1010(12)
_cell_length_b                   14.5774(14)
_cell_length_c                   16.2856(17)
_cell_angle_alpha                97.075(3)
_cell_angle_beta                 106.057(3)
_cell_angle_gamma                93.058(4)
_cell_volume                     2728.2(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9819
_cell_measurement_theta_min      3.32
_cell_measurement_theta_max      54.91

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_F_000             1018
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.748
_shelx_estimated_absorpt_T_min   0.734
_shelx_estimated_absorpt_T_max   0.810
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6004
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35305
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.320
_diffrn_reflns_theta_max         52.996
_diffrn_reflns_theta_full        52.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             9610
_reflns_number_gt                8607
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1300P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9610
_refine_ls_number_parameters     543
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1550
_refine_ls_wR_factor_gt          0.1470
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.07298(2) 0.20983(2) 0.71293(2) 0.02463(12) Uani 1 1 d . . . . .
Y2 Y 0.5000 0.5000 0.5000 0.03020(13) Uani 1 2 d S . P . .
K1 K 0.0000 0.0000 0.5000 0.0373(2) Uani 1 2 d S . P . .
B1 B 0.2785(3) 0.0511(2) 0.6789(2) 0.0315(7) Uani 1 1 d . . . . .
B2 B 0.6935(3) 0.6038(2) 0.6888(2) 0.0283(7) Uani 1 1 d . . . . .
N1 N 0.1705(2) -0.00324(15) 0.68884(15) 0.0308(5) Uani 1 1 d . . . . .
N2 N 0.0760(2) 0.04144(16) 0.69804(15) 0.0317(5) Uani 1 1 d . . . . .
N3 N 0.24203(19) 0.10144(15) 0.59837(14) 0.0268(5) Uani 1 1 d . . . . .
N4 N 0.16526(18) 0.16827(15) 0.59389(14) 0.0260(5) Uani 1 1 d . . . . .
N5 N 0.3342(2) 0.12278(16) 0.75893(15) 0.0314(5) Uani 1 1 d . . . . .
N6 N 0.2760(2) 0.19377(16) 0.78554(14) 0.0297(5) Uani 1 1 d . . . . .
N7 N 0.0088(2) 0.22209(16) 0.83232(14) 0.0295(5) Uani 1 1 d . . . . .
N8 N 0.61695(19) 0.67728(15) 0.64855(14) 0.0274(5) Uani 1 1 d . . . . .
N9 N 0.5345(2) 0.65674(16) 0.56928(14) 0.0326(5) Uani 1 1 d . . . . .
N10 N 0.61690(19) 0.52656(15) 0.70997(13) 0.0268(5) Uani 1 1 d . . . . .
N11 N 0.53339(19) 0.47136(16) 0.64586(14) 0.0307(5) Uani 1 1 d . . . . .
N12 N 0.76083(19) 0.56102(15) 0.62762(14) 0.0272(5) Uani 1 1 d . . . . .
N13 N 0.7054(2) 0.51704(17) 0.54529(15) 0.0326(5) Uani 1 1 d . . . . .
Si1 Si -0.07398(8) 0.31315(6) 0.84097(5) 0.0385(2) Uani 1 1 d . . . . .
Si2 Si 0.04411(8) 0.16106(6) 0.91814(5) 0.0386(2) Uani 1 1 d . . . . .
Cl1 Cl 0.13048(6) 0.38226(5) 0.70781(4) 0.03470(18) Uani 1 1 d . . . . .
Cl2 Cl -0.11182(6) 0.16377(5) 0.57785(4) 0.03839(19) Uani 1 1 d . . . . .
C1 C 0.2329(4) -0.1650(2) 0.6774(2) 0.0537(9) Uani 1 1 d . . . . .
H1A H 0.2117 -0.2229 0.6965 0.081 Uiso 1 1 calc R U . . .
H1B H 0.3110 -0.1402 0.7122 0.081 Uiso 1 1 calc R U . . .
H1C H 0.2310 -0.1772 0.6165 0.081 Uiso 1 1 calc R U . . .
C2 C 0.1489(3) -0.09553(19) 0.68822(19) 0.0381(7) Uani 1 1 d . . . . .
C3 C 0.0401(3) -0.1097(2) 0.6977(2) 0.0456(8) Uani 1 1 d . . . . .
H3 H 0.0017 -0.1675 0.7001 0.055 Uiso 1 1 calc R U . . .
C4 C -0.0028(3) -0.0238(2) 0.70309(18) 0.0374(7) Uani 1 1 d . . . . .
C5 C -0.1186(3) -0.0012(2) 0.7098(2) 0.0529(9) Uani 1 1 d . . . . .
H5A H -0.1130 0.0622 0.7398 0.079 Uiso 1 1 calc R U . . .
H5B H -0.1466 -0.0449 0.7423 0.079 Uiso 1 1 calc R U . . .
H5C H -0.1724 -0.0060 0.6518 0.079 Uiso 1 1 calc R U . . .
C6 C 0.3710(3) 0.0304(3) 0.5158(2) 0.0476(8) Uani 1 1 d . . . . .
H6A H 0.4422 0.0454 0.5634 0.071 Uiso 1 1 calc R U . . .
H6B H 0.3876 0.0366 0.4610 0.071 Uiso 1 1 calc R U . . .
H6C H 0.3403 -0.0335 0.5144 0.071 Uiso 1 1 calc R U . . .
C7 C 0.2832(2) 0.0960(2) 0.52888(18) 0.0315(6) Uani 1 1 d . . . . .
C8 C 0.2321(3) 0.1587(2) 0.47845(18) 0.0342(6) Uani 1 1 d . . . . .
H8 H 0.2438 0.1701 0.4251 0.041 Uiso 1 1 calc R U . . .
C9 C 0.1594(2) 0.20278(18) 0.52048(16) 0.0272(6) Uani 1 1 d . . . . .
C10 C 0.0862(3) 0.2786(2) 0.49254(19) 0.0377(7) Uani 1 1 d . . . . .
H10A H 0.0047 0.2569 0.4816 0.057 Uiso 1 1 calc R U . . .
H10B H 0.0990 0.2964 0.4396 0.057 Uiso 1 1 calc R U . . .
H10C H 0.1068 0.3324 0.5381 0.057 Uiso 1 1 calc R U . . .
C11 C 0.5323(3) 0.0669(3) 0.7984(3) 0.0640(11) Uani 1 1 d . . . . .
H11A H 0.6007 0.0785 0.8488 0.096 Uiso 1 1 calc R U . . .
H11B H 0.5547 0.0764 0.7464 0.096 Uiso 1 1 calc R U . . .
H11C H 0.4988 0.0029 0.7922 0.096 Uiso 1 1 calc R U . . .
C12 C 0.4452(3) 0.1325(2) 0.8104(2) 0.0413(7) Uani 1 1 d . . . . .
C13 C 0.4577(3) 0.2092(2) 0.8706(2) 0.0433(8) Uani 1 1 d . . . . .
H13 H 0.5255 0.2327 0.9156 0.052 Uiso 1 1 calc R U . . .
C14 C 0.3517(2) 0.2457(2) 0.85286(18) 0.0328(6) Uani 1 1 d . . . . .
C15 C 0.3196(3) 0.3296(2) 0.9003(2) 0.0446(8) Uani 1 1 d . . . . .
H15A H 0.3233 0.3826 0.8692 0.067 Uiso 1 1 calc R U . . .
H15B H 0.3735 0.3435 0.9585 0.067 Uiso 1 1 calc R U . . .
H15C H 0.2409 0.3179 0.9044 0.067 Uiso 1 1 calc R U . . .
C16 C -0.1890(4) 0.2929(3) 0.8972(3) 0.0667(12) Uani 1 1 d . . . . .
H16A H -0.2450 0.2415 0.8634 0.100 Uiso 1 1 calc R U . . .
H16B H -0.2286 0.3493 0.9024 0.100 Uiso 1 1 calc R U . . .
H16C H -0.1529 0.2773 0.9549 0.100 Uiso 1 1 calc R U . . .
C17 C 0.0160(4) 0.4221(3) 0.9004(2) 0.0571(10) Uani 1 1 d . . . . .
H17A H 0.0541 0.4131 0.9599 0.086 Uiso 1 1 calc R U . . .
H17B H -0.0336 0.4731 0.9007 0.086 Uiso 1 1 calc R U . . .
H17C H 0.0745 0.4371 0.8717 0.086 Uiso 1 1 calc R U . . .
C18 C -0.1577(3) 0.3398(2) 0.73294(19) 0.0380(7) Uani 1 1 d . . . . .
H18A H -0.1042 0.3561 0.7004 0.057 Uiso 1 1 calc R U . . .
H18B H -0.2033 0.3920 0.7407 0.057 Uiso 1 1 calc R U . . .
H18C H -0.2095 0.2852 0.7011 0.057 Uiso 1 1 calc R U . . .
C19 C 0.0909(4) 0.2369(3) 1.0256(2) 0.0678(12) Uani 1 1 d . . . . .
H19A H 0.1646 0.2723 1.0318 0.102 Uiso 1 1 calc R U . . .
H19B H 0.1002 0.1982 1.0717 0.102 Uiso 1 1 calc R U . . .
H19C H 0.0323 0.2799 1.0294 0.102 Uiso 1 1 calc R U . . .
C20 C -0.0802(3) 0.0812(3) 0.9252(3) 0.0606(10) Uani 1 1 d . . . . .
H20A H -0.1532 0.1009 0.8916 0.091 Uiso 1 1 calc R U . . .
H20B H -0.0800 0.0839 0.9857 0.091 Uiso 1 1 calc R U . . .
H20C H -0.0720 0.0175 0.9020 0.091 Uiso 1 1 calc R U . . .
C21 C 0.1658(3) 0.0860(3) 0.9176(2) 0.0571(10) Uani 1 1 d . . . . .
H21A H 0.1441 0.0404 0.8651 0.086 Uiso 1 1 calc R U . . .
H21B H 0.1816 0.0536 0.9683 0.086 Uiso 1 1 calc R U . . .
H21C H 0.2352 0.1249 0.9193 0.086 Uiso 1 1 calc R U . . .
C22 C 0.6884(3) 0.8097(2) 0.76736(19) 0.0396(7) Uani 1 1 d . . . . .
H22A H 0.6794 0.7732 0.8122 0.059 Uiso 1 1 calc R U . . .
H22B H 0.6684 0.8729 0.7807 0.059 Uiso 1 1 calc R U . . .
H22C H 0.7687 0.8117 0.7654 0.059 Uiso 1 1 calc R U . . .
C23 C 0.6115(2) 0.76619(19) 0.68293(17) 0.0295(6) Uani 1 1 d . . . . .
C24 C 0.5257(3) 0.8034(2) 0.62466(18) 0.0331(6) Uani 1 1 d . . . . .
H24 H 0.5029 0.8646 0.6307 0.040 Uiso 1 1 calc R U . . .
C25 C 0.4795(2) 0.7335(2) 0.55561(18) 0.0335(6) Uani 1 1 d . . . . .
C26 C 0.3856(3) 0.7359(3) 0.4733(2) 0.0477(8) Uani 1 1 d . . . . .
H26A H 0.3705 0.6744 0.4385 0.071 Uiso 1 1 calc R U . . .
H26B H 0.4101 0.7814 0.4408 0.071 Uiso 1 1 calc R U . . .
H26C H 0.3151 0.7535 0.4871 0.071 Uiso 1 1 calc R U . . .
C27 C 0.7010(3) 0.5451(2) 0.87001(19) 0.0429(8) Uani 1 1 d . . . . .
H27A H 0.7806 0.5437 0.8669 0.064 Uiso 1 1 calc R U . . .
H27B H 0.6916 0.5123 0.9170 0.064 Uiso 1 1 calc R U . . .
H27C H 0.6839 0.6097 0.8808 0.064 Uiso 1 1 calc R U . . .
C28 C 0.6202(2) 0.49898(19) 0.78683(17) 0.0313(6) Uani 1 1 d . . . . .
C29 C 0.5386(3) 0.4249(2) 0.77191(19) 0.0365(7) Uani 1 1 d . . . . .
H29 H 0.5220 0.3909 0.8139 0.044 Uiso 1 1 calc R U . . .
C30 C 0.4857(3) 0.4098(2) 0.6844(2) 0.0351(7) Uani 1 1 d . . . . .
C31 C 0.3911(3) 0.3381(2) 0.6337(2) 0.0475(8) Uani 1 1 d . . . . .
H31A H 0.3197 0.3509 0.6485 0.071 Uiso 1 1 calc R U . . .
H31B H 0.4122 0.2766 0.6473 0.071 Uiso 1 1 calc R U . . .
H31C H 0.3792 0.3397 0.5719 0.071 Uiso 1 1 calc R U . . .
C32 C 0.9616(3) 0.5914(2) 0.7281(2) 0.0439(8) Uani 1 1 d . . . . .
H32A H 0.9540 0.6579 0.7402 0.066 Uiso 1 1 calc R U . . .
H32B H 1.0395 0.5823 0.7237 0.066 Uiso 1 1 calc R U . . .
H32C H 0.9482 0.5603 0.7750 0.066 Uiso 1 1 calc R U . . .
C33 C 0.8743(2) 0.55090(19) 0.64449(18) 0.0311(6) Uani 1 1 d . . . . .
C34 C 0.8933(3) 0.4997(2) 0.57292(19) 0.0348(6) Uani 1 1 d . . . . .
H34 H 0.9651 0.4816 0.5666 0.042 Uiso 1 1 calc R U . . .
C35 C 0.7866(3) 0.4806(2) 0.51270(19) 0.0338(6) Uani 1 1 d . . . . .
C36 C 0.7598(3) 0.4307(3) 0.4228(2) 0.0503(8) Uani 1 1 d . . . . .
H36A H 0.6761 0.4166 0.3989 0.075 Uiso 1 1 calc R U . . .
H36B H 0.7973 0.3727 0.4235 0.075 Uiso 1 1 calc R U . . .
H36C H 0.7885 0.4699 0.3870 0.075 Uiso 1 1 calc R U . . .
H1 H 0.341(3) 0.000(2) 0.6736(19) 0.035(8) Uiso 1 1 d . . . . .
H2 H 0.752(3) 0.641(2) 0.747(2) 0.041(9) Uiso 1 1 d . . . . .


_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
Y1 N7 2.276(2) . ?
Y1 N2 2.440(2) . ?
Y1 N6 2.451(2) . ?
Y1 N4 2.520(2) . ?
Y1 Cl1 2.5896(7) . ?
Y1 Cl2 2.6544(7) . ?
Y1 K1 4.1912(4) . ?
Y2 N13 2.379(2) 2_666 ?
Y2 N13 2.379(2) . ?
Y2 N9 2.381(2) 2_666 ?
Y2 N9 2.381(2) . ?
Y2 N11 2.390(2) 2_666 ?
Y2 N11 2.390(2) . ?
K1 N4 3.036(2) . ?
K1 N4 3.036(2) 2_556 ?
K1 N2 3.071(2) . ?
K1 N2 3.071(2) 2_556 ?
K1 Cl2 3.1123(7) . ?
K1 Cl2 3.1123(7) 2_556 ?
K1 N3 3.113(2) . ?
K1 N3 3.113(2) 2_556 ?
K1 N1 3.202(2) . ?
K1 N1 3.202(2) 2_556 ?
K1 C9 3.371(3) 2_556 ?
K1 C9 3.371(3) . ?
B1 N5 1.532(4) . ?
B1 N1 1.549(4) . ?
B1 N3 1.551(4) . ?
B1 H1 1.10(3) . ?
B2 N8 1.543(4) . ?
B2 N12 1.548(4) . ?
B2 N10 1.551(4) . ?
B2 H2 1.07(3) . ?
N1 C2 1.355(4) . ?
N1 N2 1.380(3) . ?
N2 C4 1.337(4) . ?
N3 C7 1.352(4) . ?
N3 N4 1.376(3) . ?
N4 C9 1.339(3) . ?
N5 C12 1.362(4) . ?
N5 N6 1.376(3) . ?
N6 C14 1.334(4) . ?
N7 Si2 1.716(2) . ?
N7 Si1 1.721(2) . ?
N8 C23 1.360(3) . ?
N8 N9 1.383(3) . ?
N9 C25 1.342(4) . ?
N10 C28 1.352(4) . ?
N10 N11 1.372(3) . ?
N11 C30 1.349(4) . ?
N12 C33 1.344(4) . ?
N12 N13 1.380(3) . ?
N13 C35 1.343(4) . ?
Si1 C18 1.870(3) . ?
Si1 C17 1.870(4) . ?
Si1 C16 1.895(4) . ?
Si2 C19 1.874(4) . ?
Si2 C21 1.882(4) . ?
Si2 C20 1.890(4) . ?
C1 C2 1.502(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.375(5) . ?
C3 C4 1.382(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.486(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.508(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.362(4) . ?
C8 C9 1.393(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.489(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.496(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.366(5) . ?
C13 C14 1.386(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.493(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.474(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.384(4) . ?
C24 C25 1.387(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.504(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.488(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.374(4) . ?
C29 C30 1.375(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.490(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.503(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.385(4) . ?
C34 C35 1.378(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.492(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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
N7 Y1 N2 95.37(8) . . ?
N7 Y1 N6 97.41(8) . . ?
N2 Y1 N6 78.40(8) . . ?
N7 Y1 N4 167.93(8) . . ?
N2 Y1 N4 74.57(7) . . ?
N6 Y1 N4 74.32(7) . . ?
N7 Y1 Cl1 101.23(6) . . ?
N2 Y1 Cl1 160.08(6) . . ?
N6 Y1 Cl1 88.54(6) . . ?
N4 Y1 Cl1 87.53(5) . . ?
N7 Y1 Cl2 106.63(6) . . ?
N2 Y1 Cl2 81.16(6) . . ?
N6 Y1 Cl2 149.68(6) . . ?
N4 Y1 Cl2 78.81(5) . . ?
Cl1 Y1 Cl2 104.23(2) . . ?
N7 Y1 K1 130.41(6) . . ?
N2 Y1 K1 46.47(6) . . ?
N6 Y1 K1 102.21(5) . . ?
N4 Y1 K1 45.90(5) . . ?
Cl1 Y1 K1 124.149(18) . . ?
Cl2 Y1 K1 47.871(16) . . ?
N13 Y2 N13 180.0 2_666 . ?
N13 Y2 N9 79.57(8) 2_666 2_666 ?
N13 Y2 N9 100.43(8) . 2_666 ?
N13 Y2 N9 100.43(8) 2_666 . ?
N13 Y2 N9 79.57(8) . . ?
N9 Y2 N9 180.0 2_666 . ?
N13 Y2 N11 80.36(8) 2_666 2_666 ?
N13 Y2 N11 99.64(8) . 2_666 ?
N9 Y2 N11 81.47(8) 2_666 2_666 ?
N9 Y2 N11 98.53(8) . 2_666 ?
N13 Y2 N11 99.64(8) 2_666 . ?
N13 Y2 N11 80.36(8) . . ?
N9 Y2 N11 98.53(8) 2_666 . ?
N9 Y2 N11 81.47(8) . . ?
N11 Y2 N11 180.0 2_666 . ?
N4 K1 N4 180.0 . 2_556 ?
N4 K1 N2 58.96(6) . . ?
N4 K1 N2 121.04(6) 2_556 . ?
N4 K1 N2 121.03(6) . 2_556 ?
N4 K1 N2 58.96(6) 2_556 2_556 ?
N2 K1 N2 180.0 . 2_556 ?
N4 K1 Cl2 64.62(4) . . ?
N4 K1 Cl2 115.38(4) 2_556 . ?
N2 K1 Cl2 64.90(5) . . ?
N2 K1 Cl2 115.10(5) 2_556 . ?
N4 K1 Cl2 115.38(4) . 2_556 ?
N4 K1 Cl2 64.62(4) 2_556 2_556 ?
N2 K1 Cl2 115.10(5) . 2_556 ?
N2 K1 Cl2 64.90(5) 2_556 2_556 ?
Cl2 K1 Cl2 180.0 . 2_556 ?
N4 K1 N3 25.83(6) . . ?
N4 K1 N3 154.17(6) 2_556 . ?
N2 K1 N3 59.44(6) . . ?
N2 K1 N3 120.55(6) 2_556 . ?
Cl2 K1 N3 88.80(4) . . ?
Cl2 K1 N3 91.20(4) 2_556 . ?
N4 K1 N3 154.17(6) . 2_556 ?
N4 K1 N3 25.83(6) 2_556 2_556 ?
N2 K1 N3 120.55(6) . 2_556 ?
N2 K1 N3 59.45(6) 2_556 2_556 ?
Cl2 K1 N3 91.20(4) . 2_556 ?
Cl2 K1 N3 88.80(4) 2_556 2_556 ?
N3 K1 N3 180.00(8) . 2_556 ?
N4 K1 N1 59.36(6) . . ?
N4 K1 N1 120.64(6) 2_556 . ?
N2 K1 N1 25.31(6) . . ?
N2 K1 N1 154.69(6) 2_556 . ?
Cl2 K1 N1 88.51(4) . . ?
Cl2 K1 N1 91.49(4) 2_556 . ?
N3 K1 N1 47.07(6) . . ?
N3 K1 N1 132.93(6) 2_556 . ?
N4 K1 N1 120.64(6) . 2_556 ?
N4 K1 N1 59.36(6) 2_556 2_556 ?
N2 K1 N1 154.69(6) . 2_556 ?
N2 K1 N1 25.31(6) 2_556 2_556 ?
Cl2 K1 N1 91.49(4) . 2_556 ?
Cl2 K1 N1 88.51(4) 2_556 2_556 ?
N3 K1 N1 132.93(6) . 2_556 ?
N3 K1 N1 47.07(6) 2_556 2_556 ?
N1 K1 N1 180.0 . 2_556 ?
N4 K1 C9 156.62(6) . 2_556 ?
N4 K1 C9 23.38(6) 2_556 2_556 ?
N2 K1 C9 97.91(6) . 2_556 ?
N2 K1 C9 82.09(6) 2_556 2_556 ?
Cl2 K1 C9 110.81(5) . 2_556 ?
Cl2 K1 C9 69.19(5) 2_556 2_556 ?
N3 K1 C9 141.15(6) . 2_556 ?
N3 K1 C9 38.85(6) 2_556 2_556 ?
N1 K1 C9 98.51(6) . 2_556 ?
N1 K1 C9 81.49(6) 2_556 2_556 ?
N4 K1 C9 23.38(6) . . ?
N4 K1 C9 156.62(6) 2_556 . ?
N2 K1 C9 82.09(6) . . ?
N2 K1 C9 97.91(6) 2_556 . ?
Cl2 K1 C9 69.19(5) . . ?
Cl2 K1 C9 110.81(5) 2_556 . ?
N3 K1 C9 38.85(6) . . ?
N3 K1 C9 141.15(6) 2_556 . ?
N1 K1 C9 81.49(6) . . ?
N1 K1 C9 98.51(6) 2_556 . ?
C9 K1 C9 180.0 2_556 . ?
N5 B1 N1 111.0(2) . . ?
N5 B1 N3 109.3(2) . . ?
N1 B1 N3 108.9(2) . . ?
N5 B1 H1 108.1(16) . . ?
N1 B1 H1 106.7(17) . . ?
N3 B1 H1 112.8(16) . . ?
N8 B2 N12 111.4(2) . . ?
N8 B2 N10 109.3(2) . . ?
N12 B2 N10 110.1(2) . . ?
N8 B2 H2 104.4(18) . . ?
N12 B2 H2 110.4(17) . . ?
N10 B2 H2 111.1(18) . . ?
C2 N1 N2 109.3(2) . . ?
C2 N1 B1 129.5(3) . . ?
N2 N1 B1 121.2(2) . . ?
C2 N1 K1 95.00(17) . . ?
N2 N1 K1 72.04(13) . . ?
B1 N1 K1 98.81(15) . . ?
C4 N2 N1 106.8(2) . . ?
C4 N2 Y1 129.8(2) . . ?
N1 N2 Y1 123.15(17) . . ?
C4 N2 K1 91.29(16) . . ?
N1 N2 K1 82.66(14) . . ?
Y1 N2 K1 98.36(8) . . ?
C7 N3 N4 109.9(2) . . ?
C7 N3 B1 128.9(2) . . ?
N4 N3 B1 121.0(2) . . ?
C7 N3 K1 95.71(16) . . ?
N4 N3 K1 73.95(13) . . ?
B1 N3 K1 102.41(16) . . ?
C9 N4 N3 106.1(2) . . ?
C9 N4 Y1 132.11(17) . . ?
N3 N4 Y1 121.70(15) . . ?
C9 N4 K1 92.50(15) . . ?
N3 N4 K1 80.22(13) . . ?
Y1 N4 K1 97.50(7) . . ?
C12 N5 N6 109.3(2) . . ?
C12 N5 B1 128.3(3) . . ?
N6 N5 B1 122.3(2) . . ?
C14 N6 N5 106.3(2) . . ?
C14 N6 Y1 131.30(19) . . ?
N5 N6 Y1 122.42(16) . . ?
Si2 N7 Si1 116.81(13) . . ?
Si2 N7 Y1 128.66(13) . . ?
Si1 N7 Y1 114.15(11) . . ?
C23 N8 N9 109.2(2) . . ?
C23 N8 B2 128.8(2) . . ?
N9 N8 B2 121.9(2) . . ?
C25 N9 N8 106.8(2) . . ?
C25 N9 Y2 134.06(19) . . ?
N8 N9 Y2 118.35(16) . . ?
C28 N10 N11 109.2(2) . . ?
C28 N10 B2 129.6(2) . . ?
N11 N10 B2 121.2(2) . . ?
C30 N11 N10 106.7(2) . . ?
C30 N11 Y2 134.14(19) . . ?
N10 N11 Y2 119.12(16) . . ?
C33 N12 N13 108.7(2) . . ?
C33 N12 B2 129.0(2) . . ?
N13 N12 B2 122.0(2) . . ?
C35 N13 N12 107.1(2) . . ?
C35 N13 Y2 133.62(19) . . ?
N12 N13 Y2 118.43(16) . . ?
N7 Si1 C18 112.05(13) . . ?
N7 Si1 C17 111.92(16) . . ?
C18 Si1 C17 107.08(17) . . ?
N7 Si1 C16 115.01(16) . . ?
C18 Si1 C16 103.57(17) . . ?
C17 Si1 C16 106.5(2) . . ?
N7 Si2 C19 113.49(16) . . ?
N7 Si2 C21 113.82(14) . . ?
C19 Si2 C21 105.09(19) . . ?
N7 Si2 C20 113.44(15) . . ?
C19 Si2 C20 104.2(2) . . ?
C21 Si2 C20 105.93(19) . . ?
Y1 Cl2 K1 92.89(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 107.4(3) . . ?
N1 C2 C1 123.3(3) . . ?
C3 C2 C1 129.4(3) . . ?
C2 C3 C4 106.9(3) . . ?
C2 C3 H3 126.6 . . ?
C4 C3 H3 126.6 . . ?
N2 C4 C3 109.6(3) . . ?
N2 C4 C5 121.8(3) . . ?
C3 C4 C5 128.5(3) . . ?
N2 C4 K1 65.40(15) . . ?
C3 C4 K1 92.04(18) . . ?
C5 C4 K1 106.5(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 107.8(2) . . ?
N3 C7 C6 122.7(3) . . ?
C8 C7 C6 129.5(3) . . ?
N3 C7 K1 61.78(14) . . ?
C8 C7 K1 85.23(17) . . ?
C6 C7 K1 117.6(2) . . ?
C7 C8 C9 106.5(2) . . ?
C7 C8 H8 126.8 . . ?
C9 C8 H8 126.8 . . ?
N4 C9 C8 109.8(2) . . ?
N4 C9 C10 122.8(2) . . ?
C8 C9 C10 127.4(3) . . ?
N4 C9 K1 64.13(13) . . ?
C8 C9 K1 90.69(16) . . ?
C10 C9 K1 111.98(18) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 C13 107.9(3) . . ?
N5 C12 C11 122.9(3) . . ?
C13 C12 C11 129.2(3) . . ?
C12 C13 C14 106.1(3) . . ?
C12 C13 H13 127.0 . . ?
C14 C13 H13 127.0 . . ?
N6 C14 C13 110.5(3) . . ?
N6 C14 C15 122.1(3) . . ?
C13 C14 C15 127.4(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N8 C23 C24 107.7(2) . . ?
N8 C23 C22 122.8(3) . . ?
C24 C23 C22 129.6(3) . . ?
C23 C24 C25 106.4(3) . . ?
C23 C24 H24 126.8 . . ?
C25 C24 H24 126.8 . . ?
N9 C25 C24 109.9(2) . . ?
N9 C25 C26 120.8(3) . . ?
C24 C25 C26 129.3(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N10 C28 C29 107.9(2) . . ?
N10 C28 C27 122.9(3) . . ?
C29 C28 C27 129.2(3) . . ?
C28 C29 C30 106.6(3) . . ?
C28 C29 H29 126.7 . . ?
C30 C29 H29 126.7 . . ?
N11 C30 C29 109.5(3) . . ?
N11 C30 C31 121.5(3) . . ?
C29 C30 C31 129.0(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N12 C33 C34 108.5(2) . . ?
N12 C33 C32 123.3(3) . . ?
C34 C33 C32 128.2(3) . . ?
C35 C34 C33 105.9(3) . . ?
C35 C34 H34 127.0 . . ?
C33 C34 H34 127.0 . . ?
N13 C35 C34 109.8(3) . . ?
N13 C35 C36 122.7(3) . . ?
C34 C35 C36 127.5(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

_refine_diff_density_max         2.033
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.088




####################################################################### 
# 
# 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_ga_200523a_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2363555'
loop_
_audit_author_name
_audit_author_address
'You Qing'
;fudan University
China
;
_audit_update_record             
;
2024-06-18 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H99 B2 N15 O2 Si6 Y2'
_chemical_formula_weight         1430.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
B B 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2153 0.2529 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.4654 1.5873 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.6139(13)
_cell_length_b                   15.8993(14)
_cell_length_c                   18.6213(16)
_cell_angle_alpha                77.834(3)
_cell_angle_beta                 82.261(3)
_cell_angle_gamma                86.714(3)
_cell_volume                     4189.1(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9850
_cell_measurement_theta_min      4.97
_cell_measurement_theta_max      59.52

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_F_000             1504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.003
_shelx_estimated_absorpt_T_min   0.634
_shelx_estimated_absorpt_T_max   0.690
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.5896
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46257
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.581
_diffrn_reflns_theta_max         52.998
_diffrn_reflns_theta_full        52.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             14716
_reflns_number_gt                12852
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.6505P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14716
_refine_ls_number_parameters     833
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1400
_refine_ls_wR_factor_gt          0.1345
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.86319(2) 0.67562(2) 0.32910(2) 0.03310(9) Uani 1 1 d . . . . .
Y2 Y 0.65041(2) 0.37491(2) 0.22416(2) 0.03257(9) Uani 1 1 d . . . . .
B1 B 0.9868(2) 0.7235(2) 0.46209(18) 0.0399(7) Uani 1 1 d . . . . .
B2 B 0.4393(2) 0.4822(2) 0.18526(19) 0.0417(7) Uani 1 1 d . . . . .
N1 N 0.98812(16) 0.80237(15) 0.39769(14) 0.0431(5) Uani 1 1 d . . . . .
N2 N 0.94652(17) 0.80135(14) 0.33540(13) 0.0422(5) Uani 1 1 d . . . . .
N3 N 1.03219(15) 0.64408(14) 0.43530(12) 0.0389(5) Uani 1 1 d . . . . .
N4 N 0.99067(15) 0.60200(14) 0.39108(12) 0.0384(5) Uani 1 1 d . . . . .
N5 N 0.88555(15) 0.70483(14) 0.49648(12) 0.0387(5) Uani 1 1 d . . . . .
N6 N 0.82502(15) 0.67170(14) 0.45936(12) 0.0372(5) Uani 1 1 d . . . . .
N7 N 0.94480(15) 0.65804(14) 0.20432(13) 0.0393(5) Uani 1 1 d . . . . .
N8 N 0.74066(15) 0.74663(14) 0.27814(12) 0.0373(5) Uani 1 1 d . . . . .
N9 N 0.46084(15) 0.49843(14) 0.25924(13) 0.0399(5) Uani 1 1 d . . . . .
N10 N 0.53433(15) 0.45539(14) 0.29242(12) 0.0374(5) Uani 1 1 d . . . . .
N11 N 0.51449(16) 0.51845(14) 0.12091(13) 0.0398(5) Uani 1 1 d . . . . .
N12 N 0.60488(16) 0.48892(14) 0.11952(12) 0.0397(5) Uani 1 1 d . . . . .
N13 N 0.42994(15) 0.38490(14) 0.18997(13) 0.0399(5) Uani 1 1 d . . . . .
N14 N 0.50479(15) 0.32855(14) 0.19229(13) 0.0389(5) Uani 1 1 d . . . . .
N15 N 0.66346(14) 0.25382(13) 0.30976(12) 0.0347(5) Uani 1 1 d . . . . .
O1 O 0.80786(12) 0.55170(11) 0.31536(10) 0.0369(4) Uani 1 1 d . . . . .
O2 O 0.73473(13) 0.47628(11) 0.25406(12) 0.0418(4) Uani 1 1 d . . . . .
Si1 Si 0.67031(6) 0.82507(5) 0.31139(5) 0.0497(2) Uani 1 1 d . . . . .
Si2 Si 0.71567(5) 0.71528(4) 0.20158(4) 0.03688(17) Uani 1 1 d . . . . .
Si3 Si 0.59583(5) 0.20109(5) 0.38620(4) 0.04348(19) Uani 1 1 d . . . . .
Si4 Si 0.77572(5) 0.22544(5) 0.28157(4) 0.03843(18) Uani 1 1 d . . . . .
Si5 Si 0.78255(6) 0.27988(5) 0.10597(4) 0.04294(19) Uani 1 1 d . . . . .
Si6 Si 0.91471(6) 0.35778(6) 0.18125(6) 0.0583(2) Uani 1 1 d . . . . .
C1 C 1.0701(4) 0.9039(3) 0.4516(3) 0.0882(14) Uani 1 1 d . . . . .
H1A H 1.0341 0.8848 0.5001 0.132 Uiso 1 1 calc R U . . .
H1B H 1.0771 0.9663 0.4421 0.132 Uiso 1 1 calc R U . . .
H1C H 1.1313 0.8751 0.4510 0.132 Uiso 1 1 calc R U . . .
C2 C 1.0211(2) 0.8815(2) 0.3926(2) 0.0566(8) Uani 1 1 d . . . . .
C3 C 1.0035(3) 0.9310(2) 0.3263(2) 0.0626(9) Uani 1 1 d . . . . .
H3 H 1.0201 0.9891 0.3072 0.075 Uiso 1 1 calc R U . . .
C4 C 0.9563(2) 0.88008(18) 0.29212(18) 0.0502(7) Uani 1 1 d . . . . .
C5 C 0.9193(3) 0.9041(2) 0.21900(19) 0.0613(9) Uani 1 1 d . . . . .
H5A H 0.8888 0.8546 0.2100 0.092 Uiso 1 1 calc R U . . .
H5B H 0.9703 0.9209 0.1795 0.092 Uiso 1 1 calc R U . . .
H5C H 0.8747 0.9524 0.2197 0.092 Uiso 1 1 calc R U . . .
C6 C 1.1744(2) 0.6279(3) 0.5000(2) 0.0711(11) Uani 1 1 d . . . . .
H6A H 1.1729 0.6909 0.4912 0.107 Uiso 1 1 calc R U . . .
H6B H 1.2375 0.6070 0.4864 0.107 Uiso 1 1 calc R U . . .
H6C H 1.1548 0.6045 0.5526 0.107 Uiso 1 1 calc R U . . .
C7 C 1.1105(2) 0.5992(2) 0.45416(17) 0.0471(7) Uani 1 1 d . . . . .
C8 C 1.1186(2) 0.5283(2) 0.42255(17) 0.0493(7) Uani 1 1 d . . . . .
H8 H 1.1667 0.4854 0.4261 0.059 Uiso 1 1 calc R U . . .
C9 C 1.0434(2) 0.53141(18) 0.38459(16) 0.0426(6) Uani 1 1 d . . . . .
C10 C 1.0184(2) 0.4681(2) 0.3426(2) 0.0556(8) Uani 1 1 d . . . . .
H10A H 0.9898 0.4187 0.3772 0.083 Uiso 1 1 calc R U . . .
H10B H 1.0742 0.4487 0.3143 0.083 Uiso 1 1 calc R U . . .
H10C H 0.9746 0.4953 0.3085 0.083 Uiso 1 1 calc R U . . .
C11 C 0.8867(2) 0.7523(2) 0.61700(18) 0.0551(8) Uani 1 1 d . . . . .
H11A H 0.9417 0.7179 0.6312 0.083 Uiso 1 1 calc R U . . .
H11B H 0.8426 0.7538 0.6613 0.083 Uiso 1 1 calc R U . . .
H11C H 0.9046 0.8111 0.5931 0.083 Uiso 1 1 calc R U . . .
C12 C 0.8431(2) 0.71294(18) 0.56432(16) 0.0429(6) Uani 1 1 d . . . . .
C13 C 0.7546(2) 0.68313(19) 0.57184(16) 0.0437(7) Uani 1 1 d . . . . .
H13 H 0.7088 0.6803 0.6136 0.052 Uiso 1 1 calc R U . . .
C14 C 0.74629(18) 0.65808(17) 0.50603(15) 0.0382(6) Uani 1 1 d . . . . .
C15 C 0.6677(2) 0.6175(2) 0.48470(18) 0.0497(7) Uani 1 1 d . . . . .
H15A H 0.6756 0.6224 0.4309 0.075 Uiso 1 1 calc R U . . .
H15B H 0.6097 0.6468 0.4999 0.075 Uiso 1 1 calc R U . . .
H15C H 0.6660 0.5566 0.5093 0.075 Uiso 1 1 calc R U . . .
C16 C 0.5544(3) 0.7848(3) 0.3554(2) 0.0778(12) Uani 1 1 d . . . . .
H16A H 0.5238 0.7634 0.3194 0.117 Uiso 1 1 calc R U . . .
H16B H 0.5167 0.8319 0.3719 0.117 Uiso 1 1 calc R U . . .
H16C H 0.5617 0.7381 0.3981 0.117 Uiso 1 1 calc R U . . .
C17 C 0.7230(3) 0.8677(2) 0.38241(19) 0.0641(10) Uani 1 1 d . . . . .
H17A H 0.7356 0.8201 0.4230 0.096 Uiso 1 1 calc R U . . .
H17B H 0.6800 0.9096 0.4017 0.096 Uiso 1 1 calc R U . . .
H17C H 0.7808 0.8957 0.3596 0.096 Uiso 1 1 calc R U . . .
C18 C 0.6455(3) 0.9191(2) 0.2363(2) 0.0652(10) Uani 1 1 d . . . . .
H18A H 0.7038 0.9427 0.2094 0.098 Uiso 1 1 calc R U . . .
H18B H 0.6099 0.9636 0.2583 0.098 Uiso 1 1 calc R U . . .
H18C H 0.6098 0.9002 0.2020 0.098 Uiso 1 1 calc R U . . .
C19 C 0.5954(2) 0.6825(2) 0.20288(19) 0.0519(8) Uani 1 1 d . . . . .
H19A H 0.5781 0.6391 0.2478 0.078 Uiso 1 1 calc R U . . .
H19B H 0.5913 0.6582 0.1593 0.078 Uiso 1 1 calc R U . . .
H19C H 0.5534 0.7329 0.2022 0.078 Uiso 1 1 calc R U . . .
C20 C 0.7482(2) 0.7932(2) 0.11296(17) 0.0540(8) Uani 1 1 d . . . . .
H20A H 0.7132 0.8476 0.1137 0.081 Uiso 1 1 calc R U . . .
H20B H 0.7339 0.7694 0.0714 0.081 Uiso 1 1 calc R U . . .
H20C H 0.8145 0.8036 0.1071 0.081 Uiso 1 1 calc R U . . .
C21 C 0.79080(18) 0.61236(16) 0.18909(15) 0.0365(6) Uani 1 1 d . . . . .
H21 H 0.7688 0.5910 0.1478 0.044 Uiso 1 1 calc R U . . .
C22 C 1.0859(3) 0.5948(3) 0.1422(3) 0.0767(12) Uani 1 1 d . . . . .
H22A H 1.1498 0.6056 0.1196 0.115 Uiso 1 1 calc R U . . .
H22B H 1.0504 0.5792 0.1061 0.115 Uiso 1 1 calc R U . . .
H22C H 1.0853 0.5475 0.1855 0.115 Uiso 1 1 calc R U . . .
C23 C 1.0404(3) 0.7480(2) 0.09808(19) 0.0654(9) Uani 1 1 d . . . . .
H23A H 1.0085 0.7987 0.1129 0.098 Uiso 1 1 calc R U . . .
H23B H 1.0075 0.7295 0.0619 0.098 Uiso 1 1 calc R U . . .
H23C H 1.1037 0.7625 0.0759 0.098 Uiso 1 1 calc R U . . .
C24 C 1.0429(2) 0.6754(2) 0.16588(18) 0.0512(7) Uani 1 1 d . . . . .
C25 C 1.0980(2) 0.7021(3) 0.2208(2) 0.0659(10) Uani 1 1 d . . . . .
H25A H 1.0707 0.7553 0.2342 0.099 Uiso 1 1 calc R U . . .
H25B H 1.1621 0.7117 0.1983 0.099 Uiso 1 1 calc R U . . .
H25C H 1.0966 0.6564 0.2655 0.099 Uiso 1 1 calc R U . . .
C26 C 0.8896(2) 0.63488(17) 0.16509(16) 0.0410(6) Uani 1 1 d . . . . .
H26 H 0.9136 0.6317 0.1157 0.049 Uiso 1 1 calc R U . . .
C27 C 0.3335(3) 0.6053(3) 0.2831(3) 0.0819(12) Uani 1 1 d . . . . .
H27A H 0.3524 0.6488 0.2387 0.123 Uiso 1 1 calc R U . . .
H27B H 0.3091 0.6338 0.3238 0.123 Uiso 1 1 calc R U . . .
H27C H 0.2855 0.5703 0.2731 0.123 Uiso 1 1 calc R U . . .
C28 C 0.4156(2) 0.54835(19) 0.30435(18) 0.0510(8) Uani 1 1 d . . . . .
C29 C 0.4601(3) 0.5380(2) 0.36598(17) 0.0570(8) Uani 1 1 d . . . . .
H29 H 0.4440 0.5655 0.4068 0.068 Uiso 1 1 calc R U . . .
C30 C 0.5334(2) 0.47958(18) 0.35730(15) 0.0454(7) Uani 1 1 d . . . . .
C31 C 0.6029(3) 0.4436(2) 0.40751(18) 0.0582(8) Uani 1 1 d . . . . .
H31A H 0.6333 0.3923 0.3925 0.087 Uiso 1 1 calc R U . . .
H31B H 0.5723 0.4279 0.4584 0.087 Uiso 1 1 calc R U . . .
H31C H 0.6492 0.4868 0.4048 0.087 Uiso 1 1 calc R U . . .
C32 C 0.4158(3) 0.6261(2) 0.0442(2) 0.0686(10) Uani 1 1 d . . . . .
H32A H 0.3681 0.5840 0.0479 0.103 Uiso 1 1 calc R U . . .
H32B H 0.4230 0.6621 -0.0058 0.103 Uiso 1 1 calc R U . . .
H32C H 0.3977 0.6624 0.0805 0.103 Uiso 1 1 calc R U . . .
C33 C 0.5058(2) 0.57977(18) 0.05921(17) 0.0492(7) Uani 1 1 d . . . . .
C34 C 0.5904(2) 0.58921(19) 0.01768(16) 0.0521(8) Uani 1 1 d . . . . .
H34 H 0.6052 0.6272 -0.0287 0.062 Uiso 1 1 calc R U . . .
C35 C 0.6505(2) 0.53228(17) 0.05679(15) 0.0448(7) Uani 1 1 d . . . . .
C36 C 0.7503(2) 0.5149(2) 0.03435(18) 0.0563(8) Uani 1 1 d . . . . .
H36A H 0.7787 0.4841 0.0776 0.084 Uiso 1 1 calc R U . . .
H36B H 0.7811 0.5695 0.0140 0.084 Uiso 1 1 calc R U . . .
H36C H 0.7568 0.4796 -0.0034 0.084 Uiso 1 1 calc R U . . .
C37 C 0.2588(2) 0.3850(2) 0.1892(2) 0.0625(9) Uani 1 1 d . . . . .
H37A H 0.2413 0.4058 0.2353 0.094 Uiso 1 1 calc R U . . .
H37B H 0.2139 0.3434 0.1850 0.094 Uiso 1 1 calc R U . . .
H37C H 0.2596 0.4337 0.1470 0.094 Uiso 1 1 calc R U . . .
C38 C 0.3521(2) 0.34283(19) 0.19000(16) 0.0455(7) Uani 1 1 d . . . . .
C39 C 0.3777(2) 0.25739(19) 0.19080(17) 0.0482(7) Uani 1 1 d . . . . .
H39 H 0.3383 0.2120 0.1906 0.058 Uiso 1 1 calc R U . . .
C40 C 0.4727(2) 0.25145(18) 0.19198(16) 0.0439(6) Uani 1 1 d . . . . .
C41 C 0.5344(2) 0.1733(2) 0.1928(2) 0.0573(8) Uani 1 1 d . . . . .
H41A H 0.5615 0.1712 0.1421 0.086 Uiso 1 1 calc R U . . .
H41B H 0.4985 0.1217 0.2138 0.086 Uiso 1 1 calc R U . . .
H41C H 0.5838 0.1756 0.2230 0.086 Uiso 1 1 calc R U . . .
C42 C 0.4759(2) 0.24735(19) 0.39044(17) 0.0471(7) Uani 1 1 d . . . . .
H42A H 0.4773 0.3093 0.3885 0.071 Uiso 1 1 calc R U . . .
H42B H 0.4397 0.2196 0.4367 0.071 Uiso 1 1 calc R U . . .
H42C H 0.4474 0.2375 0.3483 0.071 Uiso 1 1 calc R U . . .
C43 C 0.5847(3) 0.0827(2) 0.3909(3) 0.0822(14) Uani 1 1 d . . . . .
H43A H 0.5622 0.0743 0.3457 0.123 Uiso 1 1 calc R U . . .
H43B H 0.5408 0.0588 0.4340 0.123 Uiso 1 1 calc R U . . .
H43C H 0.6451 0.0535 0.3954 0.123 Uiso 1 1 calc R U . . .
C44 C 0.6395(3) 0.2061(3) 0.4765(2) 0.0749(11) Uani 1 1 d . . . . .
H44A H 0.6984 0.1737 0.4799 0.112 Uiso 1 1 calc R U . . .
H44B H 0.5942 0.1809 0.5181 0.112 Uiso 1 1 calc R U . . .
H44C H 0.6485 0.2662 0.4781 0.112 Uiso 1 1 calc R U . . .
C45 C 0.7916(3) 0.1106(2) 0.27126(19) 0.0625(10) Uani 1 1 d . . . . .
H45A H 0.7807 0.0724 0.3201 0.094 Uiso 1 1 calc R U . . .
H45B H 0.8547 0.1008 0.2486 0.094 Uiso 1 1 calc R U . . .
H45C H 0.7475 0.0985 0.2397 0.094 Uiso 1 1 calc R U . . .
C46 C 0.8525(3) 0.2359(4) 0.3523(2) 0.0948(17) Uani 1 1 d . . . . .
H46A H 0.8462 0.2945 0.3617 0.142 Uiso 1 1 calc R U . . .
H46B H 0.9169 0.2241 0.3337 0.142 Uiso 1 1 calc R U . . .
H46C H 0.8346 0.1946 0.3985 0.142 Uiso 1 1 calc R U . . .
C47 C 0.7415(3) 0.1347(3) 0.0494(3) 0.0907(14) Uani 1 1 d . . . . .
H47 H 0.6813 0.1604 0.0475 0.109 Uiso 1 1 calc R U . . .
C48 C 0.7606(5) 0.0609(4) 0.0223(4) 0.128(2) Uani 1 1 d . . . . .
H48 H 0.7150 0.0371 0.0012 0.153 Uiso 1 1 calc R U . . .
C49 C 0.8462(5) 0.0220(3) 0.0261(3) 0.1033(19) Uani 1 1 d . . . . .
H49 H 0.8596 -0.0300 0.0086 0.124 Uiso 1 1 calc R U . . .
C50 C 0.9133(4) 0.0576(3) 0.0550(2) 0.0847(14) Uani 1 1 d . . . . .
H50 H 0.9735 0.0318 0.0561 0.102 Uiso 1 1 calc R U . . .
C51 C 0.8914(3) 0.1314(2) 0.08229(17) 0.0631(9) Uani 1 1 d . . . . .
H51 H 0.9367 0.1547 0.1041 0.076 Uiso 1 1 calc R U . . .
C52 C 0.8048(2) 0.17310(19) 0.07895(16) 0.0493(7) Uani 1 1 d . . . . .
C53 C 1.0486(2) 0.2176(3) 0.1961(2) 0.0671(10) Uani 1 1 d . . . . .
H53 H 1.0166 0.1995 0.2443 0.081 Uiso 1 1 calc R U . . .
C54 C 1.1224(3) 0.1671(3) 0.1716(2) 0.0755(11) Uani 1 1 d . . . . .
H54 H 1.1394 0.1149 0.2029 0.091 Uiso 1 1 calc R U . . .
C55 C 1.1699(3) 0.1917(3) 0.1035(3) 0.0799(12) Uani 1 1 d . . . . .
H55 H 1.2196 0.1569 0.0863 0.096 Uiso 1 1 calc R U . . .
C56 C 1.1451(3) 0.2676(3) 0.0603(3) 0.0874(14) Uani 1 1 d . . . . .
H56 H 1.1788 0.2865 0.0128 0.105 Uiso 1 1 calc R U . . .
C57 C 1.0710(3) 0.3179(3) 0.0846(2) 0.0685(10) Uani 1 1 d . . . . .
H57 H 1.0551 0.3706 0.0534 0.082 Uiso 1 1 calc R U . . .
C58 C 1.02088(19) 0.2930(2) 0.15230(18) 0.0484(7) Uani 1 1 d . . . . .
C59 C 0.80694(18) 0.30210(18) 0.19226(16) 0.0405(6) Uani 1 1 d . . . . .
C60 C 0.77660(17) 0.54134(16) 0.25695(16) 0.0356(6) Uani 1 1 d . . . . .
H1 H 1.019(2) 0.7387(19) 0.5045(17) 0.048(8) Uiso 1 1 d . . . . .
H2 H 0.377(2) 0.5199(19) 0.1712(16) 0.046(8) Uiso 1 1 d . . . . .
H5 H 0.826(2) 0.333(2) 0.051(2) 0.072(11) Uiso 1 1 d . . . . .
H6 H 0.936(3) 0.393(2) 0.243(2) 0.082(12) Uiso 1 1 d . . . . .
H7 H 0.919(3) 0.436(3) 0.124(2) 0.088(13) Uiso 1 1 d . . . . .
H9 H 0.694(2) 0.295(2) 0.1022(19) 0.066(10) Uiso 1 1 d . . . . .


_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
Y1 O1 2.2477(18) . ?
Y1 N8 2.271(2) . ?
Y1 N6 2.403(2) . ?
Y1 N2 2.431(2) . ?
Y1 N4 2.436(2) . ?
Y1 N7 2.528(2) . ?
Y2 N15 2.243(2) . ?
Y2 O2 2.2840(18) . ?
Y2 N10 2.447(2) . ?
Y2 N14 2.476(2) . ?
Y2 N12 2.500(2) . ?
Y2 C59 2.559(3) . ?
B1 N3 1.538(4) . ?
B1 N1 1.541(4) . ?
B1 N5 1.550(4) . ?
B1 H1 1.05(3) . ?
B2 N9 1.530(4) . ?
B2 N13 1.543(4) . ?
B2 N11 1.550(4) . ?
B2 H2 1.09(3) . ?
N1 C2 1.353(4) . ?
N1 N2 1.383(3) . ?
N2 C4 1.342(4) . ?
N3 C7 1.361(3) . ?
N3 N4 1.381(3) . ?
N4 C9 1.342(3) . ?
N5 C12 1.359(4) . ?
N5 N6 1.382(3) . ?
N6 C14 1.344(3) . ?
N7 C26 1.276(4) . ?
N7 C24 1.527(3) . ?
N8 Si2 1.696(2) . ?
N8 Si1 1.733(2) . ?
N9 C28 1.358(4) . ?
N9 N10 1.386(3) . ?
N10 C30 1.341(4) . ?
N11 C33 1.356(4) . ?
N11 N12 1.375(3) . ?
N12 C35 1.337(4) . ?
N13 C38 1.352(4) . ?
N13 N14 1.373(3) . ?
N14 C40 1.339(4) . ?
N15 Si3 1.709(2) . ?
N15 Si4 1.719(2) . ?
O1 C60 1.279(3) . ?
O2 C60 1.246(3) . ?
Si1 C16 1.866(4) . ?
Si1 C17 1.874(4) . ?
Si1 C18 1.874(3) . ?
Si2 C19 1.857(3) . ?
Si2 C20 1.865(3) . ?
Si2 C21 1.955(3) . ?
Si3 C42 1.860(3) . ?
Si3 C43 1.881(4) . ?
Si3 C44 1.895(4) . ?
Si4 C59 1.861(3) . ?
Si4 C45 1.874(3) . ?
Si4 C46 1.881(4) . ?
Si5 C59 1.800(3) . ?
Si5 C52 1.869(3) . ?
Si5 H5 1.30(4) . ?
Si5 H9 1.32(3) . ?
Si6 C59 1.817(3) . ?
Si6 C58 1.893(3) . ?
Si6 H6 1.46(4) . ?
Si6 H7 1.45(4) . ?
C1 C2 1.500(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.366(5) . ?
C3 C4 1.391(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.499(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.496(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.370(4) . ?
C8 C9 1.377(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.486(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.495(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.381(4) . ?
C13 C14 1.388(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.486(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.493(4) . ?
C21 C60 1.507(4) . ?
C21 H21 1.0000 . ?
C22 C24 1.519(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.523(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.523(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 0.9500 . ?
C27 C28 1.506(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.369(5) . ?
C29 C30 1.393(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.483(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.500(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.366(5) . ?
C34 C35 1.387(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.489(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.485(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.386(4) . ?
C39 C40 1.389(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.492(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C52 1.370(5) . ?
C47 C48 1.373(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.366(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.382(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.379(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.398(5) . ?
C51 H51 0.9500 . ?
C53 C58 1.374(5) . ?
C53 C54 1.392(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.352(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.362(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.392(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.363(5) . ?
C57 H57 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y1 N8 88.72(7) . . ?
O1 Y1 N6 103.16(7) . . ?
N8 Y1 N6 104.08(8) . . ?
O1 Y1 N2 170.87(7) . . ?
N8 Y1 N2 97.47(8) . . ?
N6 Y1 N2 81.91(8) . . ?
O1 Y1 N4 92.69(7) . . ?
N8 Y1 N4 176.39(8) . . ?
N6 Y1 N4 72.37(7) . . ?
N2 Y1 N4 81.53(8) . . ?
O1 Y1 N7 77.28(7) . . ?
N8 Y1 N7 92.29(8) . . ?
N6 Y1 N7 163.62(7) . . ?
N2 Y1 N7 95.70(8) . . ?
N4 Y1 N7 91.25(7) . . ?
N15 Y2 O2 107.09(8) . . ?
N15 Y2 N10 100.26(7) . . ?
O2 Y2 N10 76.77(7) . . ?
N15 Y2 N14 91.91(7) . . ?
O2 Y2 N14 150.79(7) . . ?
N10 Y2 N14 78.17(8) . . ?
N15 Y2 N12 165.32(8) . . ?
O2 Y2 N12 87.38(7) . . ?
N10 Y2 N12 80.23(7) . . ?
N14 Y2 N12 73.75(7) . . ?
N15 Y2 C59 71.92(8) . . ?
O2 Y2 C59 85.22(8) . . ?
N10 Y2 C59 157.41(8) . . ?
N14 Y2 C59 122.39(8) . . ?
N12 Y2 C59 112.81(8) . . ?
N3 B1 N1 111.0(2) . . ?
N3 B1 N5 109.9(2) . . ?
N1 B1 N5 109.4(2) . . ?
N3 B1 H1 112.1(16) . . ?
N1 B1 H1 109.0(17) . . ?
N5 B1 H1 105.3(17) . . ?
N9 B2 N13 110.3(2) . . ?
N9 B2 N11 111.6(2) . . ?
N13 B2 N11 109.9(2) . . ?
N9 B2 H2 107.9(16) . . ?
N13 B2 H2 113.1(16) . . ?
N11 B2 H2 103.8(16) . . ?
C2 N1 N2 109.5(2) . . ?
C2 N1 B1 129.1(3) . . ?
N2 N1 B1 121.3(2) . . ?
C4 N2 N1 106.4(2) . . ?
C4 N2 Y1 133.5(2) . . ?
N1 N2 Y1 119.75(16) . . ?
C7 N3 N4 108.9(2) . . ?
C7 N3 B1 128.8(2) . . ?
N4 N3 B1 122.1(2) . . ?
C9 N4 N3 106.5(2) . . ?
C9 N4 Y1 134.36(19) . . ?
N3 N4 Y1 118.19(15) . . ?
C12 N5 N6 109.7(2) . . ?
C12 N5 B1 128.9(2) . . ?
N6 N5 B1 121.4(2) . . ?
C14 N6 N5 106.1(2) . . ?
C14 N6 Y1 133.21(18) . . ?
N5 N6 Y1 119.35(16) . . ?
C26 N7 C24 115.2(2) . . ?
C26 N7 Y1 111.53(18) . . ?
C24 N7 Y1 133.07(19) . . ?
Si2 N8 Si1 118.42(13) . . ?
Si2 N8 Y1 114.92(11) . . ?
Si1 N8 Y1 126.62(12) . . ?
C28 N9 N10 108.9(2) . . ?
C28 N9 B2 130.5(2) . . ?
N10 N9 B2 120.5(2) . . ?
C30 N10 N9 107.0(2) . . ?
C30 N10 Y2 131.26(19) . . ?
N9 N10 Y2 120.89(16) . . ?
C33 N11 N12 109.2(2) . . ?
C33 N11 B2 128.9(2) . . ?
N12 N11 B2 121.8(2) . . ?
C35 N12 N11 106.5(2) . . ?
C35 N12 Y2 134.10(19) . . ?
N11 N12 Y2 119.37(15) . . ?
C38 N13 N14 110.2(2) . . ?
C38 N13 B2 127.5(2) . . ?
N14 N13 B2 122.2(2) . . ?
C40 N14 N13 106.4(2) . . ?
C40 N14 Y2 133.17(18) . . ?
N13 N14 Y2 118.55(16) . . ?
Si3 N15 Si4 125.42(12) . . ?
Si3 N15 Y2 136.07(11) . . ?
Si4 N15 Y2 98.34(10) . . ?
C60 O1 Y1 124.43(16) . . ?
C60 O2 Y2 167.24(19) . . ?
N8 Si1 C16 112.66(16) . . ?
N8 Si1 C17 111.77(13) . . ?
C16 Si1 C17 107.1(2) . . ?
N8 Si1 C18 112.62(14) . . ?
C16 Si1 C18 104.81(19) . . ?
C17 Si1 C18 107.47(16) . . ?
N8 Si2 C19 116.78(14) . . ?
N8 Si2 C20 114.53(13) . . ?
C19 Si2 C20 108.16(15) . . ?
N8 Si2 C21 108.75(11) . . ?
C19 Si2 C21 103.94(13) . . ?
C20 Si2 C21 103.31(13) . . ?
N15 Si3 C42 110.85(12) . . ?
N15 Si3 C43 114.94(15) . . ?
C42 Si3 C43 105.73(17) . . ?
N15 Si3 C44 113.39(15) . . ?
C42 Si3 C44 107.12(16) . . ?
C43 Si3 C44 104.2(2) . . ?
N15 Si4 C59 104.44(11) . . ?
N15 Si4 C45 113.57(14) . . ?
C59 Si4 C45 111.97(14) . . ?
N15 Si4 C46 110.46(15) . . ?
C59 Si4 C46 111.53(19) . . ?
C45 Si4 C46 105.0(2) . . ?
C59 Si5 C52 124.10(13) . . ?
C59 Si5 H5 109.8(16) . . ?
C52 Si5 H5 103.3(16) . . ?
C59 Si5 H9 107.6(15) . . ?
C52 Si5 H9 103.8(15) . . ?
H5 Si5 H9 107(2) . . ?
C59 Si6 C58 114.29(13) . . ?
C59 Si6 H6 117.8(15) . . ?
C58 Si6 H6 106.5(15) . . ?
C59 Si6 H7 113.6(16) . . ?
C58 Si6 H7 103.3(16) . . ?
H6 Si6 H7 100(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 107.8(3) . . ?
N1 C2 C1 122.7(3) . . ?
C3 C2 C1 129.4(3) . . ?
C2 C3 C4 106.8(3) . . ?
C2 C3 H3 126.6 . . ?
C4 C3 H3 126.6 . . ?
N2 C4 C3 109.5(3) . . ?
N2 C4 C5 122.1(3) . . ?
C3 C4 C5 128.3(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 107.9(3) . . ?
N3 C7 C6 123.3(3) . . ?
C8 C7 C6 128.8(3) . . ?
C7 C8 C9 106.6(3) . . ?
C7 C8 H8 126.7 . . ?
C9 C8 H8 126.7 . . ?
N4 C9 C8 110.0(3) . . ?
N4 C9 C10 121.9(3) . . ?
C8 C9 C10 128.0(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 C13 107.7(3) . . ?
N5 C12 C11 123.7(3) . . ?
C13 C12 C11 128.5(3) . . ?
C12 C13 C14 106.0(3) . . ?
C12 C13 H13 127.0 . . ?
C14 C13 H13 127.0 . . ?
N6 C14 C13 110.5(3) . . ?
N6 C14 C15 120.0(3) . . ?
C13 C14 C15 129.4(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C60 113.8(2) . . ?
C26 C21 Si2 110.35(18) . . ?
C60 C21 Si2 111.66(18) . . ?
C26 C21 H21 106.9 . . ?
C60 C21 H21 106.9 . . ?
Si2 C21 H21 106.9 . . ?
C24 C22 H22A 109.5 . . ?
C24 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C24 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 C25 110.5(3) . . ?
C22 C24 C23 109.5(3) . . ?
C25 C24 C23 109.8(3) . . ?
C22 C24 N7 109.9(3) . . ?
C25 C24 N7 107.6(2) . . ?
C23 C24 N7 109.5(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N7 C26 C21 126.5(3) . . ?
N7 C26 H26 116.8 . . ?
C21 C26 H26 116.8 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N9 C28 C29 108.0(3) . . ?
N9 C28 C27 122.0(3) . . ?
C29 C28 C27 129.9(3) . . ?
C28 C29 C30 106.8(3) . . ?
C28 C29 H29 126.6 . . ?
C30 C29 H29 126.6 . . ?
N10 C30 C29 109.3(3) . . ?
N10 C30 C31 120.6(3) . . ?
C29 C30 C31 130.1(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N11 C33 C34 108.0(3) . . ?
N11 C33 C32 122.8(3) . . ?
C34 C33 C32 129.3(3) . . ?
C33 C34 C35 106.3(3) . . ?
C33 C34 H34 126.9 . . ?
C35 C34 H34 126.9 . . ?
N12 C35 C34 110.0(3) . . ?
N12 C35 C36 122.1(3) . . ?
C34 C35 C36 127.9(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N13 C38 C39 107.1(3) . . ?
N13 C38 C37 123.7(3) . . ?
C39 C38 C37 129.1(3) . . ?
C38 C39 C40 106.2(3) . . ?
C38 C39 H39 126.9 . . ?
C40 C39 H39 126.9 . . ?
N14 C40 C39 110.1(3) . . ?
N14 C40 C41 122.3(3) . . ?
C39 C40 C41 127.7(3) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si3 C42 H42A 109.5 . . ?
Si3 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si3 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si3 C43 H43A 109.5 . . ?
Si3 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si3 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si3 C44 H44A 109.5 . . ?
Si3 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si3 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si4 C45 H45A 109.5 . . ?
Si4 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Si4 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si4 C46 H46A 109.5 . . ?
Si4 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
Si4 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C52 C47 C48 123.3(5) . . ?
C52 C47 H47 118.4 . . ?
C48 C47 H47 118.4 . . ?
C49 C48 C47 119.1(5) . . ?
C49 C48 H48 120.4 . . ?
C47 C48 H48 120.4 . . ?
C48 C49 C50 120.5(4) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C51 C50 C49 118.8(5) . . ?
C51 C50 H50 120.6 . . ?
C49 C50 H50 120.6 . . ?
C50 C51 C52 122.1(4) . . ?
C50 C51 H51 118.9 . . ?
C52 C51 H51 118.9 . . ?
C47 C52 C51 116.1(3) . . ?
C47 C52 Si5 123.0(3) . . ?
C51 C52 Si5 120.7(3) . . ?
C58 C53 C54 121.7(3) . . ?
C58 C53 H53 119.1 . . ?
C54 C53 H53 119.1 . . ?
C55 C54 C53 120.5(4) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C54 C55 C56 118.5(4) . . ?
C54 C55 H55 120.8 . . ?
C56 C55 H55 120.8 . . ?
C55 C56 C57 121.0(4) . . ?
C55 C56 H56 119.5 . . ?
C57 C56 H56 119.5 . . ?
C58 C57 C56 121.2(4) . . ?
C58 C57 H57 119.4 . . ?
C56 C57 H57 119.4 . . ?
C57 C58 C53 117.0(3) . . ?
C57 C58 Si6 120.6(3) . . ?
C53 C58 Si6 122.4(3) . . ?
Si5 C59 Si6 111.71(15) . . ?
Si5 C59 Si4 121.23(15) . . ?
Si6 C59 Si4 117.14(16) . . ?
Si5 C59 Y2 96.17(11) . . ?
Si6 C59 Y2 121.96(13) . . ?
Si4 C59 Y2 84.52(10) . . ?
O2 C60 O1 123.2(2) . . ?
O2 C60 C21 119.1(2) . . ?
O1 C60 C21 117.6(2) . . ?

_refine_diff_density_max         0.626
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.073




####################################################################### 
# 
# 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_ga_91105c_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1985708'
loop_
_audit_author_name
_audit_author_address
'You Qing'
;Fudan university
China
;
_audit_update_record             
;
2020-02-22 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H84 B3 Cl N18 O S8 Si2 Y4'
_chemical_formula_weight         1821.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
B B 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2153 0.2529 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.4654 1.5873 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.1824(8)
_cell_length_b                   19.7505(13)
_cell_length_c                   20.5607(13)
_cell_angle_alpha                94.847(3)
_cell_angle_beta                 97.001(2)
_cell_angle_gamma                104.799(2)
_cell_volume                     5099.6(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9959
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      52.09

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_F_000             1856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    3.513
_shelx_estimated_absorpt_T_min   0.817
_shelx_estimated_absorpt_T_max   0.872
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.5201
_exptl_absorpt_correction_T_max  0.7503
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60529
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.344
_diffrn_reflns_theta_max         52.321
_diffrn_reflns_theta_full        52.321
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             17383
_reflns_number_gt                13588
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1200P)²+0.2815P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17383
_refine_ls_number_parameters     910
_refine_ls_number_restraints     738
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1904
_refine_ls_wR_factor_gt          0.1800
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.40443(4) 0.85147(2) 0.32777(2) 0.05007(15) Uani 1 1 d . . . . .
Y2 Y 0.71856(3) 0.67961(2) 0.40579(2) 0.04115(13) Uani 1 1 d . . . . .
Y3 Y 0.43089(3) 0.64495(2) 0.27709(2) 0.04190(14) Uani 1 1 d . . . . .
Y4 Y 0.29208(4) 0.48420(3) 0.14257(2) 0.04755(14) Uani 1 1 d . . . . .
B1 B 0.2667(6) 0.9770(4) 0.3536(4) 0.0680(19) Uani 1 1 d . . . . .
H1 H 0.224(3) 1.015(3) 0.3615(7) 0.082 Uiso 1 1 calc R U . . .
B2 B 0.9650(4) 0.6533(3) 0.4535(3) 0.0504(14) Uani 1 1 d . . . . .
B3 B 0.1533(6) 0.4012(4) -0.0073(3) 0.0638(18) Uani 1 1 d . . . . .
N1 N 0.1895(4) 0.9091(2) 0.3138(2) 0.0600(12) Uani 1 1 d . . . . .
N2 N 0.2169(4) 0.8461(3) 0.3030(3) 0.0612(12) Uani 1 1 d . . . . .
N3 N 0.3548(4) 1.0067(3) 0.3133(3) 0.0746(15) Uani 1 1 d . . . . .
N4 N 0.4091(4) 0.9644(3) 0.2844(3) 0.0757(15) Uani 1 1 d . . . . .
N5 N 0.3120(4) 0.9602(3) 0.4206(3) 0.0627(13) Uani 1 1 d . . . . .
N6 N 0.3804(3) 0.9173(2) 0.4254(2) 0.0558(11) Uani 1 1 d . . . . .
N7 N 0.9188(3) 0.6094(2) 0.3868(2) 0.0479(10) Uani 1 1 d . . . . .
N8 N 0.8154(3) 0.6026(2) 0.3575(2) 0.0463(10) Uani 1 1 d . . . . .
N9 N 0.8941(3) 0.6297(2) 0.5065(2) 0.0496(10) Uani 1 1 d . . . . .
N10 N 0.7885(3) 0.6295(2) 0.4990(2) 0.0445(9) Uani 1 1 d . . . . .
N11 N 0.9801(3) 0.7307(2) 0.4471(2) 0.0520(11) Uani 1 1 d . . . . .
N12 N 0.8956(3) 0.7551(2) 0.4232(2) 0.0547(11) Uani 1 1 d . . . . .
N13 N 0.2681(4) 0.3948(3) -0.0046(2) 0.0619(12) Uani 1 1 d . . . . .
N14 N 0.3445(4) 0.4251(3) 0.0489(2) 0.0619(12) Uani 1 1 d . . . . .
N15 N 0.0999(4) 0.3646(3) 0.0483(2) 0.0616(12) Uani 1 1 d . . . . .
N16 N 0.1266(4) 0.3944(3) 0.1136(2) 0.0586(12) Uani 1 1 d . . . . .
N17 N 0.1542(4) 0.4784(3) -0.0027(2) 0.0564(11) Uani 1 1 d . . . . .
N18 N 0.2197(4) 0.5290(3) 0.0467(2) 0.0561(11) Uani 1 1 d . . . . .
S1 S 0.61394(10) 0.88678(7) 0.33676(7) 0.0558(3) Uani 1 1 d . . . . .
S2 S 0.42808(10) 0.76790(7) 0.21955(6) 0.0502(3) Uani 1 1 d . . . . .
S3 S 0.64515(9) 0.71746(7) 0.28514(6) 0.0459(3) Uani 1 1 d . . . . .
S4 S 0.51514(9) 0.59612(6) 0.38867(6) 0.0410(3) Uani 1 1 d . . . . .
S5 S 0.63148(9) 0.75681(7) 0.48292(6) 0.0457(3) Uani 1 1 d . . . . .
S6 S 0.37858(9) 0.72191(6) 0.37928(6) 0.0420(3) Uani 1 1 d . . . . .
S7 S 0.28560(11) 0.51867(7) 0.27330(6) 0.0531(3) Uani 1 1 d . . . . .
S8 S 0.22708(10) 0.58423(7) 0.21227(6) 0.0529(3) Uani 1 1 d . . . . .
Si1 Si 0.59421(11) 0.80743(8) 0.25900(7) 0.0492(3) Uani 1 1 d . . . . .
Si2 Si 0.48589(10) 0.68470(7) 0.44508(6) 0.0399(3) Uani 1 1 d . . . . .
O1 O 0.3482(4) 0.3896(2) 0.1857(2) 0.0708(11) Uani 1 1 d . . . . .
Cl1 Cl 0.47849(10) 0.57794(8) 0.16802(6) 0.0580(3) Uani 1 1 d . . . . .
C1 C 0.0387(6) 0.9606(4) 0.2862(4) 0.094(2) Uani 1 1 d . U . . .
H1A H 0.0403 0.9799 0.3320 0.141 Uiso 1 1 calc R U . . .
H1B H -0.0350 0.9432 0.2645 0.141 Uiso 1 1 calc R U . . .
H1C H 0.0774 0.9977 0.2626 0.141 Uiso 1 1 calc R U . . .
C2 C 0.0900(5) 0.9012(4) 0.2856(4) 0.0756(16) Uani 1 1 d . U . . .
C3 C 0.0498(5) 0.8323(4) 0.2572(4) 0.0820(18) Uani 1 1 d . U . . .
H3 H -0.0197 0.8113 0.2340 0.098 Uiso 1 1 calc R U . . .
C4 C 0.1315(5) 0.7992(4) 0.2692(3) 0.0708(16) Uani 1 1 d . U . . .
C5 C 0.1308(5) 0.7254(4) 0.2487(4) 0.084(2) Uani 1 1 d . U . . .
H5A H 0.1630 0.7233 0.2083 0.127 Uiso 1 1 calc R U . . .
H5B H 0.0575 0.6957 0.2403 0.127 Uiso 1 1 calc R U . . .
H5C H 0.1715 0.7084 0.2838 0.127 Uiso 1 1 calc R U . . .
C6 C 0.3389(8) 1.1315(4) 0.3199(5) 0.112(3) Uani 1 1 d . U . . .
H6A H 0.3872 1.1768 0.3146 0.168 Uiso 1 1 calc R U . . .
H6B H 0.3313 1.1297 0.3666 0.168 Uiso 1 1 calc R U . . .
H6C H 0.2693 1.1266 0.2940 0.168 Uiso 1 1 calc R U . . .
C7 C 0.3831(7) 1.0723(4) 0.2961(5) 0.097(2) Uani 1 1 d . U . . .
C8 C 0.4589(8) 1.0730(5) 0.2570(5) 0.109(2) Uani 1 1 d . U . . .
H8 H 0.4969 1.1129 0.2389 0.130 Uiso 1 1 calc R U . . .
C9 C 0.4714(7) 1.0045(4) 0.2478(5) 0.096(2) Uani 1 1 d . U . . .
C10 C 0.5387(7) 0.9775(5) 0.2060(5) 0.109(2) Uani 1 1 d . U . . .
H10A H 0.5970 0.9669 0.2339 0.163 Uiso 1 1 calc R U . . .
H10B H 0.5678 1.0132 0.1779 0.163 Uiso 1 1 calc R U . . .
H10C H 0.4962 0.9345 0.1781 0.163 Uiso 1 1 calc R U . . .
C11 C 0.2365(5) 1.0348(4) 0.4951(4) 0.085(2) Uani 1 1 d . U . . .
H11A H 0.2573 1.0753 0.4705 0.128 Uiso 1 1 calc R U . . .
H11B H 0.2481 1.0511 0.5424 0.128 Uiso 1 1 calc R U . . .
H11C H 0.1613 1.0107 0.4808 0.128 Uiso 1 1 calc R U . . .
C12 C 0.3008(5) 0.9856(3) 0.4823(4) 0.0673(15) Uani 1 1 d . U . . .
C13 C 0.3613(5) 0.9597(3) 0.5272(4) 0.0691(15) Uani 1 1 d . U . . .
H13 H 0.3687 0.9684 0.5740 0.083 Uiso 1 1 calc R U . . .
C14 C 0.4105(4) 0.9172(3) 0.4905(3) 0.0628(14) Uani 1 1 d . U . . .
C15 C 0.4809(5) 0.8746(3) 0.5152(3) 0.0693(16) Uani 1 1 d . U . . .
H15A H 0.4380 0.8273 0.5198 0.104 Uiso 1 1 calc R U . . .
H15B H 0.5210 0.8972 0.5582 0.104 Uiso 1 1 calc R U . . .
H15C H 0.5302 0.8710 0.4839 0.104 Uiso 1 1 calc R U . . .
C16 C 1.0784(5) 0.5710(4) 0.3641(3) 0.0710(16) Uani 1 1 d . U . . .
H16A H 1.1255 0.6190 0.3697 0.106 Uiso 1 1 calc R U . . .
H16B H 1.0969 0.5425 0.3283 0.106 Uiso 1 1 calc R U . . .
H16C H 1.0866 0.5499 0.4052 0.106 Uiso 1 1 calc R U . . .
C17 C 0.9648(5) 0.5736(3) 0.3473(3) 0.0591(13) Uani 1 1 d . U . . .
C18 C 0.8924(5) 0.5409(3) 0.2924(3) 0.0592(13) Uani 1 1 d . U . . .
H18 H 0.9033 0.5114 0.2565 0.071 Uiso 1 1 calc R U . . .
C19 C 0.8006(4) 0.5600(3) 0.3008(3) 0.0550(12) Uani 1 1 d . U . . .
C20 C 0.6955(5) 0.5390(4) 0.2567(3) 0.0717(16) Uani 1 1 d . U . . .
H20A H 0.6383 0.5349 0.2836 0.108 Uiso 1 1 calc R U . . .
H20B H 0.6872 0.4935 0.2307 0.108 Uiso 1 1 calc R U . . .
H20C H 0.6924 0.5749 0.2269 0.108 Uiso 1 1 calc R U . . .
C21 C 1.0281(5) 0.5982(4) 0.5863(4) 0.0811(19) Uani 1 1 d . U . . .
H21A H 1.0438 0.5616 0.5570 0.122 Uiso 1 1 calc R U . . .
H21B H 1.0317 0.5854 0.6314 0.122 Uiso 1 1 calc R U . . .
H21C H 1.0802 0.6434 0.5856 0.122 Uiso 1 1 calc R U . . .
C22 C 0.9192(4) 0.6045(3) 0.5632(3) 0.0566(13) Uani 1 1 d . U . . .
C23 C 0.8291(4) 0.5879(3) 0.5927(3) 0.0543(12) Uani 1 1 d . U . . .
H23 H 0.8229 0.5695 0.6337 0.065 Uiso 1 1 calc R U . . .
C24 C 0.7504(4) 0.6032(3) 0.5516(2) 0.0463(11) Uani 1 1 d . U . . .
C25 C 0.6367(4) 0.5915(3) 0.5605(3) 0.0563(13) Uani 1 1 d . U . . .
H25A H 0.6227 0.6370 0.5725 0.084 Uiso 1 1 calc R U . . .
H25B H 0.6216 0.5615 0.5957 0.084 Uiso 1 1 calc R U . . .
H25C H 0.5911 0.5684 0.5192 0.084 Uiso 1 1 calc R U . . .
C26 C 1.1753(4) 0.7750(4) 0.4825(4) 0.0785(18) Uani 1 1 d . U . . .
H26A H 1.1753 0.7620 0.5275 0.118 Uiso 1 1 calc R U . . .
H26B H 1.2298 0.8194 0.4829 0.118 Uiso 1 1 calc R U . . .
H26C H 1.1907 0.7378 0.4539 0.118 Uiso 1 1 calc R U . . .
C27 C 1.0689(4) 0.7839(3) 0.4570(3) 0.0604(14) Uani 1 1 d . U . . .
C28 C 1.0436(5) 0.8424(4) 0.4395(4) 0.0714(16) Uani 1 1 d . U . . .
H28 H 1.0910 0.8880 0.4418 0.086 Uiso 1 1 calc R U . . .
C29 C 0.9352(4) 0.8236(3) 0.4173(3) 0.0621(14) Uani 1 1 d . U . . .
C30 C 0.8652(5) 0.8652(3) 0.3910(4) 0.0786(18) Uani 1 1 d . U . . .
H30A H 0.8601 0.8612 0.3429 0.118 Uiso 1 1 calc R U . . .
H30B H 0.8944 0.9147 0.4096 0.118 Uiso 1 1 calc R U . . .
H30C H 0.7945 0.8472 0.4032 0.118 Uiso 1 1 calc R U . . .
C31 C 0.2497(7) 0.3283(5) -0.1165(3) 0.093(2) Uani 1 1 d . U . . .
H31A H 0.1864 0.2928 -0.1092 0.140 Uiso 1 1 calc R U . . .
H31B H 0.2938 0.3053 -0.1408 0.140 Uiso 1 1 calc R U . . .
H31C H 0.2284 0.3633 -0.1422 0.140 Uiso 1 1 calc R U . . .
C32 C 0.3113(6) 0.3639(4) -0.0520(3) 0.0687(15) Uani 1 1 d . U . . .
C33 C 0.4167(6) 0.3733(4) -0.0273(3) 0.0721(16) Uani 1 1 d . U . . .
H33 H 0.4666 0.3561 -0.0487 0.086 Uiso 1 1 calc R U . . .
C34 C 0.4365(5) 0.4123(4) 0.0342(3) 0.0672(14) Uani 1 1 d . U . . .
C35 C 0.5380(5) 0.4378(4) 0.0794(3) 0.0773(18) Uani 1 1 d . U . . .
H35A H 0.5610 0.4895 0.0838 0.116 Uiso 1 1 calc R U . . .
H35B H 0.5919 0.4186 0.0617 0.116 Uiso 1 1 calc R U . . .
H35C H 0.5284 0.4223 0.1228 0.116 Uiso 1 1 calc R U . . .
C36 C -0.0239(8) 0.2582(5) -0.0203(4) 0.108(3) Uani 1 1 d . U . . .
H36A H -0.0510 0.2865 -0.0516 0.162 Uiso 1 1 calc R U . . .
H36B H -0.0823 0.2191 -0.0127 0.162 Uiso 1 1 calc R U . . .
H36C H 0.0301 0.2394 -0.0384 0.162 Uiso 1 1 calc R U . . .
C37 C 0.0244(6) 0.3036(4) 0.0437(3) 0.0743(16) Uani 1 1 d . U . . .
C38 C -0.0023(6) 0.2936(4) 0.1050(3) 0.0800(17) Uani 1 1 d . U . . .
H38 H -0.0545 0.2552 0.1162 0.096 Uiso 1 1 calc R U . . .
C39 C 0.0631(5) 0.3515(3) 0.1481(3) 0.0677(14) Uani 1 1 d . U . . .
C40 C 0.0636(7) 0.3675(4) 0.2202(3) 0.090(2) Uani 1 1 d . U . . .
H40A H 0.1232 0.3548 0.2447 0.135 Uiso 1 1 calc R U . . .
H40B H -0.0032 0.3403 0.2324 0.135 Uiso 1 1 calc R U . . .
H40C H 0.0711 0.4180 0.2310 0.135 Uiso 1 1 calc R U . . .
C41 C 0.0364(5) 0.4729(4) -0.1096(3) 0.0778(18) Uani 1 1 d . U . . .
H41A H -0.0072 0.5026 -0.1270 0.117 Uiso 1 1 calc R U . . .
H41B H -0.0097 0.4297 -0.0979 0.117 Uiso 1 1 calc R U . . .
H41C H 0.0775 0.4607 -0.1432 0.117 Uiso 1 1 calc R U . . .
C42 C 0.1108(5) 0.5124(4) -0.0492(2) 0.0613(14) Uani 1 1 d . U . . .
C43 C 0.1481(5) 0.5828(4) -0.0299(3) 0.0678(15) Uani 1 1 d . U . . .
H43 H 0.1321 0.6193 -0.0532 0.081 Uiso 1 1 calc R U . . .
C44 C 0.2138(5) 0.5918(3) 0.0297(3) 0.0602(13) Uani 1 1 d . U . . .
C45 C 0.2753(6) 0.6595(4) 0.0712(3) 0.0814(19) Uani 1 1 d . U . . .
H45A H 0.2387 0.6679 0.1086 0.122 Uiso 1 1 calc R U . . .
H45B H 0.2806 0.6987 0.0443 0.122 Uiso 1 1 calc R U . . .
H45C H 0.3466 0.6562 0.0876 0.122 Uiso 1 1 calc R U . . .
C46 C 0.6642(5) 0.8387(4) 0.1884(3) 0.0777(15) Uani 1 1 d . U . . .
C47 C 0.6273(7) 0.8083(5) 0.1247(4) 0.104(2) Uani 1 1 d . U . . .
H47 H 0.5635 0.7712 0.1161 0.125 Uiso 1 1 calc R U . . .
C48 C 0.6797(7) 0.8297(6) 0.0725(5) 0.113(2) Uani 1 1 d . U . . .
H48 H 0.6511 0.8087 0.0286 0.136 Uiso 1 1 calc R U . . .
C49 C 0.7730(7) 0.8814(6) 0.0851(4) 0.111(2) Uani 1 1 d . U . . .
H49 H 0.8132 0.8944 0.0506 0.133 Uiso 1 1 calc R U . . .
C50 C 0.8074(7) 0.9137(6) 0.1470(5) 0.123(2) Uani 1 1 d . U . . .
H50 H 0.8698 0.9519 0.1552 0.148 Uiso 1 1 calc R U . . .
C51 C 0.7553(6) 0.8933(5) 0.1984(4) 0.108(2) Uani 1 1 d . U . . .
H51 H 0.7822 0.9170 0.2416 0.129 Uiso 1 1 calc R U . . .
C52 C 0.4101(4) 0.6505(3) 0.5127(2) 0.0479(11) Uani 1 1 d . U . . .
C53 C 0.3342(4) 0.5867(3) 0.5012(3) 0.0559(12) Uani 1 1 d . U . . .
H53 H 0.3191 0.5602 0.4587 0.067 Uiso 1 1 calc R U . . .
C54 C 0.2792(5) 0.5607(4) 0.5517(3) 0.0687(14) Uani 1 1 d . U . . .
H54 H 0.2286 0.5159 0.5434 0.082 Uiso 1 1 calc R U . . .
C55 C 0.2965(5) 0.5982(4) 0.6123(3) 0.0635(13) Uani 1 1 d . U . . .
H55 H 0.2596 0.5797 0.6466 0.076 Uiso 1 1 calc R U . . .
C56 C 0.3681(5) 0.6632(4) 0.6230(3) 0.0750(15) Uani 1 1 d . U . . .
H56 H 0.3779 0.6910 0.6644 0.090 Uiso 1 1 calc R U . . .
C57 C 0.4271(5) 0.6896(4) 0.5743(3) 0.0670(14) Uani 1 1 d . U . . .
H57 H 0.4785 0.7341 0.5833 0.080 Uiso 1 1 calc R U . . .
C58 C 0.3169(8) 0.3178(4) 0.1535(4) 0.0988(19) Uani 1 1 d . U . . .
H58A H 0.3605 0.3129 0.1184 0.119 Uiso 1 1 calc R U . . .
H58B H 0.2414 0.3051 0.1331 0.119 Uiso 1 1 calc R U . . .
C59 C 0.3321(11) 0.2720(6) 0.2030(6) 0.144(3) Uani 1 1 d . U . . .
H59A H 0.3827 0.2452 0.1914 0.172 Uiso 1 1 calc R U . . .
H59B H 0.2639 0.2381 0.2067 0.172 Uiso 1 1 calc R U . . .
C60 C 0.3745(11) 0.3181(6) 0.2654(6) 0.150(3) Uani 1 1 d . U . . .
H60A H 0.3189 0.3145 0.2943 0.180 Uiso 1 1 calc R U . . .
H60B H 0.4349 0.3043 0.2889 0.180 Uiso 1 1 calc R U . . .
C61 C 0.4093(8) 0.3897(5) 0.2494(4) 0.104(2) Uani 1 1 d . U . . .
H61A H 0.4862 0.4028 0.2468 0.125 Uiso 1 1 calc R U . . .
H61B H 0.3949 0.4235 0.2831 0.125 Uiso 1 1 calc R U . . .
H4 H 0.109(5) 0.375(3) -0.062(3) 0.073(18) Uiso 1 1 d . . . . .
H2 H 1.047(3) 0.647(2) 0.473(2) 0.031(11) Uiso 1 1 d . . . . .


_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
Y1 N6 2.397(5) . ?
Y1 N2 2.436(4) . ?
Y1 N4 2.460(5) . ?
Y1 S1 2.6491(14) . ?
Y1 S2 2.7540(14) . ?
Y1 S6 2.8082(13) . ?
Y1 Si1 3.2834(15) . ?
Y2 N12 2.393(4) . ?
Y2 N10 2.420(4) . ?
Y2 N8 2.444(4) . ?
Y2 S5 2.6621(13) . ?
Y2 S4 2.7289(12) . ?
Y2 S3 2.7832(13) . ?
Y2 Si2 3.2891(13) . ?
Y3 S7 2.7176(14) . ?
Y3 Cl1 2.7276(13) . ?
Y3 S6 2.7477(12) . ?
Y3 S8 2.7647(14) . ?
Y3 S4 2.7796(12) . ?
Y3 S2 2.7962(14) . ?
Y3 S3 2.7992(13) . ?
Y3 Si2 3.4225(13) . ?
Y3 Y4 3.9232(6) . ?
Y4 O1 2.377(4) . ?
Y4 N16 2.405(5) . ?
Y4 N18 2.418(4) . ?
Y4 N14 2.429(4) . ?
Y4 Cl1 2.6341(14) . ?
Y4 S8 2.7160(14) . ?
Y4 S7 2.7336(13) . ?
B1 N5 1.531(10) . ?
B1 N3 1.532(9) . ?
B1 N1 1.556(9) . ?
B1 H1 1.06(7) . ?
B2 N11 1.510(8) . ?
B2 N7 1.527(8) . ?
B2 N9 1.546(7) . ?
B2 H2 1.14(4) . ?
B3 N17 1.516(9) . ?
B3 N13 1.545(9) . ?
B3 N15 1.550(9) . ?
B3 H4 1.21(6) . ?
N1 C2 1.332(7) . ?
N1 N2 1.389(6) . ?
N2 C4 1.331(7) . ?
N3 C7 1.344(8) . ?
N3 N4 1.374(8) . ?
N4 C9 1.338(9) . ?
N5 C12 1.364(8) . ?
N5 N6 1.386(6) . ?
N6 C14 1.350(8) . ?
N7 C17 1.329(7) . ?
N7 N8 1.390(5) . ?
N8 C19 1.342(7) . ?
N9 C22 1.343(7) . ?
N9 N10 1.381(5) . ?
N10 C24 1.336(6) . ?
N11 C27 1.339(7) . ?
N11 N12 1.376(6) . ?
N12 C29 1.341(7) . ?
N13 C32 1.363(7) . ?
N13 N14 1.377(6) . ?
N14 C34 1.364(8) . ?
N15 C37 1.339(8) . ?
N15 N16 1.386(6) . ?
N16 C39 1.344(7) . ?
N17 C42 1.366(7) . ?
N17 N18 1.397(6) . ?
N18 C44 1.335(8) . ?
S1 Si1 2.085(2) . ?
S2 Si1 2.1563(19) . ?
S3 Si1 2.1402(19) . ?
S4 Si2 2.1600(17) . ?
S5 Si2 2.0903(17) . ?
S6 Si2 2.1458(18) . ?
S7 S8 2.097(2) . ?
Si1 C46 1.878(6) . ?
Si2 C52 1.880(5) . ?
O1 C58 1.446(9) . ?
O1 C61 1.451(8) . ?
C1 C2 1.496(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.377(10) . ?
C3 C4 1.404(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.480(9) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.506(12) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.355(12) . ?
C8 C9 1.404(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.471(12) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.471(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.363(9) . ?
C13 C14 1.409(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.477(9) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.510(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.378(8) . ?
C18 C19 1.381(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.501(8) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.497(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.377(7) . ?
C23 C24 1.368(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.495(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.495(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.347(9) . ?
C28 C29 1.389(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.469(9) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.484(9) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.378(9) . ?
C33 C34 1.383(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.477(9) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.499(9) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.366(10) . ?
C38 C39 1.406(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.489(9) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.504(8) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.357(9) . ?
C43 C44 1.382(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.502(9) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.369(11) . ?
C46 C51 1.373(11) . ?
C47 C48 1.385(10) . ?
C47 H47 0.9500 . ?
C48 C49 1.363(12) . ?
C48 H48 0.9500 . ?
C49 C50 1.345(13) . ?
C49 H49 0.9500 . ?
C50 C51 1.363(11) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C53 1.377(8) . ?
C52 C57 1.389(8) . ?
C53 C54 1.397(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.357(9) . ?
C54 H54 0.9500 . ?
C55 C56 1.367(9) . ?
C55 H55 0.9500 . ?
C56 C57 1.396(8) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C59 1.447(13) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.469(14) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.450(13) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 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
N6 Y1 N2 79.19(16) . . ?
N6 Y1 N4 81.00(19) . . ?
N2 Y1 N4 77.47(17) . . ?
N6 Y1 S1 101.50(11) . . ?
N2 Y1 S1 164.63(13) . . ?
N4 Y1 S1 87.44(13) . . ?
N6 Y1 S2 176.25(12) . . ?
N2 Y1 S2 100.62(12) . . ?
N4 Y1 S2 102.65(15) . . ?
S1 Y1 S2 79.68(4) . . ?
N6 Y1 S6 96.38(12) . . ?
N2 Y1 S6 97.17(12) . . ?
N4 Y1 S6 174.36(13) . . ?
S1 Y1 S6 98.00(4) . . ?
S2 Y1 S6 79.91(4) . . ?
N6 Y1 Si1 140.00(11) . . ?
N2 Y1 Si1 140.52(12) . . ?
N4 Y1 Si1 100.37(13) . . ?
S1 Y1 Si1 39.35(4) . . ?
S2 Y1 Si1 40.68(4) . . ?
S6 Y1 Si1 84.86(4) . . ?
N12 Y2 N10 82.01(14) . . ?
N12 Y2 N8 78.43(15) . . ?
N10 Y2 N8 75.94(13) . . ?
N12 Y2 S5 98.63(12) . . ?
N10 Y2 S5 91.77(10) . . ?
N8 Y2 S5 167.62(10) . . ?
N12 Y2 S4 178.30(12) . . ?
N10 Y2 S4 97.83(10) . . ?
N8 Y2 S4 103.19(10) . . ?
S5 Y2 S4 79.67(4) . . ?
N12 Y2 S3 99.27(11) . . ?
N10 Y2 S3 169.83(10) . . ?
N8 Y2 S3 94.38(10) . . ?
S5 Y2 S3 97.97(4) . . ?
S4 Y2 S3 81.18(4) . . ?
N12 Y2 Si2 137.59(11) . . ?
N10 Y2 Si2 100.85(9) . . ?
N8 Y2 Si2 143.69(10) . . ?
S5 Y2 Si2 39.38(3) . . ?
S4 Y2 Si2 40.75(3) . . ?
S3 Y2 Si2 85.06(3) . . ?
S7 Y3 Cl1 82.04(4) . . ?
S7 Y3 S6 100.75(4) . . ?
Cl1 Y3 S6 174.42(4) . . ?
S7 Y3 S8 44.96(4) . . ?
Cl1 Y3 S8 81.11(4) . . ?
S6 Y3 S8 97.40(4) . . ?
S7 Y3 S4 79.64(4) . . ?
Cl1 Y3 S4 108.77(4) . . ?
S6 Y3 S4 76.58(4) . . ?
S8 Y3 S4 122.69(4) . . ?
S7 Y3 S2 133.59(4) . . ?
Cl1 Y3 S2 94.34(4) . . ?
S6 Y3 S2 80.23(4) . . ?
S8 Y3 S2 88.67(4) . . ?
S4 Y3 S2 142.81(4) . . ?
S7 Y3 S3 147.07(4) . . ?
Cl1 Y3 S3 80.35(4) . . ?
S6 Y3 S3 99.37(4) . . ?
S8 Y3 S3 154.54(4) . . ?
S4 Y3 S3 80.02(4) . . ?
S2 Y3 S3 75.53(4) . . ?
S7 Y3 Si2 97.56(4) . . ?
Cl1 Y3 Si2 146.03(4) . . ?
S6 Y3 Si2 38.79(3) . . ?
S8 Y3 Si2 122.22(4) . . ?
S4 Y3 Si2 39.06(3) . . ?
S2 Y3 Si2 109.27(4) . . ?
S3 Y3 Si2 82.32(3) . . ?
S7 Y3 Y4 44.13(3) . . ?
Cl1 Y3 Y4 42.05(3) . . ?
S6 Y3 Y4 138.46(3) . . ?
S8 Y3 Y4 43.79(3) . . ?
S4 Y3 Y4 109.22(3) . . ?
S2 Y3 Y4 107.46(3) . . ?
S3 Y3 Y4 122.16(3) . . ?
Si2 Y3 Y4 140.05(3) . . ?
O1 Y4 N16 82.02(16) . . ?
O1 Y4 N18 147.10(15) . . ?
N16 Y4 N18 81.10(16) . . ?
O1 Y4 N14 75.76(16) . . ?
N16 Y4 N14 84.48(17) . . ?
N18 Y4 N14 74.68(16) . . ?
O1 Y4 Cl1 96.63(12) . . ?
N16 Y4 Cl1 176.07(12) . . ?
N18 Y4 Cl1 98.30(12) . . ?
N14 Y4 Cl1 91.61(13) . . ?
O1 Y4 S8 126.03(11) . . ?
N16 Y4 S8 100.06(12) . . ?
N18 Y4 S8 84.76(11) . . ?
N14 Y4 S8 158.06(13) . . ?
Cl1 Y4 S8 83.73(4) . . ?
O1 Y4 S7 81.00(11) . . ?
N16 Y4 S7 99.93(11) . . ?
N18 Y4 S7 129.72(11) . . ?
N14 Y4 S7 155.52(12) . . ?
Cl1 Y4 S7 83.46(4) . . ?
S8 Y4 S7 45.25(4) . . ?
O1 Y4 Y3 103.03(10) . . ?
N16 Y4 Y3 139.98(11) . . ?
N18 Y4 Y3 108.07(11) . . ?
N14 Y4 Y3 135.48(12) . . ?
Cl1 Y4 Y3 43.91(3) . . ?
S8 Y4 Y3 44.79(3) . . ?
S7 Y4 Y3 43.81(3) . . ?
N5 B1 N3 111.5(5) . . ?
N5 B1 N1 109.8(5) . . ?
N3 B1 N1 109.1(6) . . ?
N5 B1 H1 108.8 . . ?
N3 B1 H1 108.8 . . ?
N1 B1 H1 108.8 . . ?
N11 B2 N7 110.2(5) . . ?
N11 B2 N9 111.1(5) . . ?
N7 B2 N9 111.1(4) . . ?
N11 B2 H2 107(2) . . ?
N7 B2 H2 112(2) . . ?
N9 B2 H2 106(2) . . ?
N17 B3 N13 109.5(5) . . ?
N17 B3 N15 111.5(5) . . ?
N13 B3 N15 110.6(5) . . ?
N17 B3 H4 106(3) . . ?
N13 B3 H4 105(3) . . ?
N15 B3 H4 113(3) . . ?
C2 N1 N2 109.8(5) . . ?
C2 N1 B1 127.0(5) . . ?
N2 N1 B1 123.2(5) . . ?
C4 N2 N1 106.9(5) . . ?
C4 N2 Y1 135.0(4) . . ?
N1 N2 Y1 116.7(3) . . ?
C7 N3 N4 111.1(6) . . ?
C7 N3 B1 127.0(6) . . ?
N4 N3 B1 121.6(5) . . ?
C9 N4 N3 106.3(6) . . ?
C9 N4 Y1 134.5(5) . . ?
N3 N4 Y1 117.4(4) . . ?
C12 N5 N6 109.4(5) . . ?
C12 N5 B1 129.1(5) . . ?
N6 N5 B1 121.3(5) . . ?
C14 N6 N5 106.2(5) . . ?
C14 N6 Y1 133.6(4) . . ?
N5 N6 Y1 119.6(4) . . ?
C17 N7 N8 109.1(4) . . ?
C17 N7 B2 129.2(5) . . ?
N8 N7 B2 121.7(4) . . ?
C19 N8 N7 106.0(4) . . ?
C19 N8 Y2 135.1(3) . . ?
N7 N8 Y2 117.8(3) . . ?
C22 N9 N10 109.4(4) . . ?
C22 N9 B2 128.5(4) . . ?
N10 N9 B2 122.0(4) . . ?
C24 N10 N9 106.2(4) . . ?
C24 N10 Y2 135.1(3) . . ?
N9 N10 Y2 118.5(3) . . ?
C27 N11 N12 109.4(5) . . ?
C27 N11 B2 130.0(5) . . ?
N12 N11 B2 120.4(4) . . ?
C29 N12 N11 106.5(4) . . ?
C29 N12 Y2 132.6(4) . . ?
N11 N12 Y2 120.8(3) . . ?
C32 N13 N14 110.1(5) . . ?
C32 N13 B3 128.4(5) . . ?
N14 N13 B3 121.4(4) . . ?
C34 N14 N13 106.4(4) . . ?
C34 N14 Y4 135.5(4) . . ?
N13 N14 Y4 118.2(3) . . ?
C37 N15 N16 109.6(5) . . ?
C37 N15 B3 128.9(5) . . ?
N16 N15 B3 121.5(5) . . ?
C39 N16 N15 106.4(5) . . ?
C39 N16 Y4 134.1(4) . . ?
N15 N16 Y4 117.0(3) . . ?
C42 N17 N18 108.3(5) . . ?
C42 N17 B3 127.9(5) . . ?
N18 N17 B3 122.7(4) . . ?
C44 N18 N17 106.7(4) . . ?
C44 N18 Y4 136.8(4) . . ?
N17 N18 Y4 115.9(3) . . ?
Si1 S1 Y1 86.97(6) . . ?
Si1 S2 Y1 82.97(6) . . ?
Si1 S2 Y3 87.48(6) . . ?
Y1 S2 Y3 99.49(4) . . ?
Si1 S3 Y2 132.43(7) . . ?
Si1 S3 Y3 87.72(6) . . ?
Y2 S3 Y3 98.09(4) . . ?
Si2 S4 Y2 83.70(5) . . ?
Si2 S4 Y3 86.76(5) . . ?
Y2 S4 Y3 99.87(4) . . ?
Si2 S5 Y2 86.72(5) . . ?
Si2 S6 Y3 87.86(5) . . ?
Si2 S6 Y1 130.63(6) . . ?
Y3 S6 Y1 99.35(4) . . ?
S8 S7 Y3 68.71(5) . . ?
S8 S7 Y4 66.93(5) . . ?
Y3 S7 Y4 92.06(4) . . ?
S7 S8 Y4 67.82(5) . . ?
S7 S8 Y3 66.33(5) . . ?
Y4 S8 Y3 91.42(4) . . ?
C46 Si1 S1 113.3(3) . . ?
C46 Si1 S3 106.4(2) . . ?
S1 Si1 S3 114.92(8) . . ?
C46 Si1 S2 106.4(2) . . ?
S1 Si1 S2 109.44(8) . . ?
S3 Si1 S2 105.79(8) . . ?
C46 Si1 Y1 132.9(2) . . ?
S1 Si1 Y1 53.68(5) . . ?
S3 Si1 Y1 120.15(6) . . ?
S2 Si1 Y1 56.35(5) . . ?
C52 Si2 S5 111.74(17) . . ?
C52 Si2 S6 105.94(16) . . ?
S5 Si2 S6 116.50(8) . . ?
C52 Si2 S4 108.12(17) . . ?
S5 Si2 S4 108.69(7) . . ?
S6 Si2 S4 105.40(7) . . ?
C52 Si2 Y2 133.62(16) . . ?
S5 Si2 Y2 53.90(4) . . ?
S6 Si2 Y2 119.98(6) . . ?
S4 Si2 Y2 55.55(4) . . ?
C52 Si2 Y3 131.61(17) . . ?
S5 Si2 Y3 116.61(6) . . ?
S6 Si2 Y3 53.35(4) . . ?
S4 Si2 Y3 54.18(4) . . ?
Y2 Si2 Y3 77.80(3) . . ?
C58 O1 C61 107.3(5) . . ?
C58 O1 Y4 124.2(4) . . ?
C61 O1 Y4 128.3(4) . . ?
Y4 Cl1 Y3 94.04(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 107.9(6) . . ?
N1 C2 C1 122.7(6) . . ?
C3 C2 C1 129.4(6) . . ?
C2 C3 C4 106.5(6) . . ?
C2 C3 H3 126.8 . . ?
C4 C3 H3 126.8 . . ?
N2 C4 C3 108.9(6) . . ?
N2 C4 C5 122.4(5) . . ?
C3 C4 C5 128.7(6) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 106.3(7) . . ?
N3 C7 C6 124.3(8) . . ?
C8 C7 C6 129.3(7) . . ?
C7 C8 C9 108.0(7) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
N4 C9 C8 108.1(8) . . ?
N4 C9 C10 123.2(7) . . ?
C8 C9 C10 128.7(7) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N5 108.4(5) . . ?
C13 C12 C11 128.0(7) . . ?
N5 C12 C11 123.6(7) . . ?
C12 C13 C14 106.2(6) . . ?
C12 C13 H13 126.9 . . ?
C14 C13 H13 126.9 . . ?
N6 C14 C13 109.7(5) . . ?
N6 C14 C15 122.0(5) . . ?
C13 C14 C15 128.3(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N7 C17 C18 109.0(5) . . ?
N7 C17 C16 122.6(6) . . ?
C18 C17 C16 128.4(5) . . ?
C17 C18 C19 105.5(5) . . ?
C17 C18 H18 127.3 . . ?
C19 C18 H18 127.3 . . ?
N8 C19 C18 110.3(5) . . ?
N8 C19 C20 120.9(5) . . ?
C18 C19 C20 128.8(5) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N9 C22 C23 107.5(5) . . ?
N9 C22 C21 123.0(5) . . ?
C23 C22 C21 129.5(5) . . ?
C24 C23 C22 106.6(5) . . ?
C24 C23 H23 126.7 . . ?
C22 C23 H23 126.7 . . ?
N10 C24 C23 110.2(4) . . ?
N10 C24 C25 122.7(4) . . ?
C23 C24 C25 127.1(5) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N11 C27 C28 108.2(5) . . ?
N11 C27 C26 123.0(6) . . ?
C28 C27 C26 128.8(6) . . ?
C27 C28 C29 107.2(5) . . ?
C27 C28 H28 126.4 . . ?
C29 C28 H28 126.4 . . ?
N12 C29 C28 108.6(5) . . ?
N12 C29 C30 120.3(5) . . ?
C28 C29 C30 131.1(6) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N13 C32 C33 106.8(5) . . ?
N13 C32 C31 123.1(6) . . ?
C33 C32 C31 130.1(6) . . ?
C32 C33 C34 107.7(6) . . ?
C32 C33 H33 126.2 . . ?
C34 C33 H33 126.2 . . ?
N14 C34 C33 109.0(6) . . ?
N14 C34 C35 122.7(5) . . ?
C33 C34 C35 128.3(6) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N15 C37 C38 108.7(6) . . ?
N15 C37 C36 123.5(7) . . ?
C38 C37 C36 127.7(7) . . ?
C37 C38 C39 106.0(6) . . ?
C37 C38 H38 127.0 . . ?
C39 C38 H38 127.0 . . ?
N16 C39 C38 109.2(5) . . ?
N16 C39 C40 122.8(6) . . ?
C38 C39 C40 127.9(6) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 N17 107.8(5) . . ?
C43 C42 C41 130.3(6) . . ?
N17 C42 C41 121.9(6) . . ?
C42 C43 C44 107.5(6) . . ?
C42 C43 H43 126.3 . . ?
C44 C43 H43 126.3 . . ?
N18 C44 C43 109.7(6) . . ?
N18 C44 C45 121.9(5) . . ?
C43 C44 C45 128.4(6) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C51 116.9(6) . . ?
C47 C46 Si1 121.8(6) . . ?
C51 C46 Si1 121.4(6) . . ?
C46 C47 C48 122.3(8) . . ?
C46 C47 H47 118.8 . . ?
C48 C47 H47 118.8 . . ?
C49 C48 C47 118.9(9) . . ?
C49 C48 H48 120.5 . . ?
C47 C48 H48 120.5 . . ?
C50 C49 C48 119.0(8) . . ?
C50 C49 H49 120.5 . . ?
C48 C49 H49 120.5 . . ?
C49 C50 C51 122.0(9) . . ?
C49 C50 H50 119.0 . . ?
C51 C50 H50 119.0 . . ?
C50 C51 C46 120.7(9) . . ?
C50 C51 H51 119.6 . . ?
C46 C51 H51 119.6 . . ?
C53 C52 C57 118.6(5) . . ?
C53 C52 Si2 120.2(4) . . ?
C57 C52 Si2 121.1(4) . . ?
C52 C53 C54 120.3(5) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C55 C54 C53 121.4(6) . . ?
C55 C54 H54 119.3 . . ?
C53 C54 H54 119.3 . . ?
C54 C55 C56 118.5(5) . . ?
C54 C55 H55 120.7 . . ?
C56 C55 H55 120.7 . . ?
C55 C56 C57 121.5(6) . . ?
C55 C56 H56 119.2 . . ?
C57 C56 H56 119.2 . . ?
C52 C57 C56 119.6(6) . . ?
C52 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
O1 C58 C59 107.9(7) . . ?
O1 C58 H58A 110.1 . . ?
C59 C58 H58A 110.1 . . ?
O1 C58 H58B 110.1 . . ?
C59 C58 H58B 110.1 . . ?
H58A C58 H58B 108.4 . . ?
C58 C59 C60 106.2(9) . . ?
C58 C59 H59A 110.5 . . ?
C60 C59 H59A 110.5 . . ?
C58 C59 H59B 110.5 . . ?
C60 C59 H59B 110.5 . . ?
H59A C59 H59B 108.7 . . ?
C61 C60 C59 107.4(9) . . ?
C61 C60 H60A 110.2 . . ?
C59 C60 H60A 110.2 . . ?
C61 C60 H60B 110.2 . . ?
C59 C60 H60B 110.2 . . ?
H60A C60 H60B 108.5 . . ?
C60 C61 O1 105.1(7) . . ?
C60 C61 H61A 110.7 . . ?
O1 C61 H61A 110.7 . . ?
C60 C61 H61B 110.7 . . ?
O1 C61 H61B 110.7 . . ?
H61A C61 H61B 108.8 . . ?

_refine_diff_density_max         2.204
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.113




####################################################################### 
# 
# 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_ga_210316a_a
_database_code_depnum_ccdc_archive 'CCDC 2365039'
loop_
_audit_author_name
_audit_author_address
'Cai Jiamin'
;Fudan University
China
;
_audit_update_record             
;
2024-06-24 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;
_audit_creation_date             2022-02-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H58 B N8 O S Si3 Y'
_chemical_formula_sum            'C38 H58 B N8 O S Si3 Y'
_chemical_formula_weight         858.97
_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 0.0137 0.0067 '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'
B B 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2153 0.2529 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.4654 1.5873 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.6116(13)
_cell_length_b                   31.558(4)
_cell_length_c                   13.2103(17)
_cell_angle_alpha                90
_cell_angle_beta                 93.169(4)
_cell_angle_gamma                90
_cell_volume                     4417.2(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9656
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      59
_cell_measurement_theta_min      3
_shelx_estimated_absorpt_T_max   0.841
_shelx_estimated_absorpt_T_min   0.626
_exptl_absorpt_coefficient_mu    2.244
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.4247
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            72364
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         59.488
_diffrn_reflns_theta_min         3.159
_diffrn_ambient_temperature      173.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           2.86
_diffrn_source_power             0.1999426
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           69.91
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8936
_reflns_number_total             9753
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.807
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.00056(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         9753
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.030
_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)+(0.0900P)²+1.7896P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1288
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups, All Si(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C37) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C17(H17), B1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C36(H36A,H36B), C39(H39A,H39B), C37(H37A,H37B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C13(H13), C30(H30), C8(H8), C26(H26), C19(H19), C29(H29), C23(H23),
 C27(H27), C28(H28), C22(H22), C20(H20), C21(H21)
3.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C32(H32A,H32B,H32C), C5(H5A,H5B,H5C), C34(H34A,H34B,H34C),
 C10(H10A,H10B,H10C), C31(H31A,H31B,H31C), C11(H11A,H11B,H11C), C35(H35A,H35B,
 H35C), C6(H6A,H6B,H6C), C15(H15A,H15B,H15C), C33(H33A,H33B,H33C)
;
_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
Y1 Y 0.30590(2) 0.36406(2) 0.38134(2) 0.02020(9) Uani 1 1 d . . . . .
S1 S 0.51658(5) 0.38649(2) 0.27985(4) 0.02729(13) Uani 1 1 d . . . . .
Si3 Si 0.49569(6) 0.44254(2) 0.08763(5) 0.02746(14) Uani 1 1 d . . . . .
H3A H 0.442(3) 0.4607(9) -0.001(2) 0.033 Uiso 1 1 d . U . . .
H3B H 0.486(3) 0.4684(9) 0.165(2) 0.033 Uiso 1 1 d . U . . .
Si2 Si 0.38231(6) 0.28537(2) 0.26406(4) 0.02504(14) Uani 1 1 d . . . . .
Si1 Si 0.34939(6) 0.25411(2) 0.47572(5) 0.02803(14) Uani 1 1 d . . . . .
O1 O 0.09177(16) 0.36830(5) 0.30736(13) 0.0323(4) Uani 1 1 d . . . . .
N8 N 0.41508(17) 0.39419(5) 0.09292(13) 0.0248(4) Uani 1 1 d . . . . .
N5 N 0.45180(17) 0.38076(5) 0.52457(13) 0.0241(3) Uani 1 1 d . . . . .
N6 N 0.41496(17) 0.40755(5) 0.59976(13) 0.0246(4) Uani 1 1 d . . . . .
N7 N 0.34451(18) 0.29371(5) 0.38696(13) 0.0240(3) Uani 1 1 d . . . . .
N1 N 0.26528(19) 0.44211(5) 0.39448(14) 0.0277(4) Uani 1 1 d . . . . .
N4 N 0.17749(18) 0.40741(6) 0.58253(14) 0.0270(4) Uani 1 1 d . . . . .
N2 N 0.29733(18) 0.46098(5) 0.48595(14) 0.0271(4) Uani 1 1 d . . . . .
C2 C 0.4986(2) 0.40556(7) 0.68072(16) 0.0276(4) Uani 1 1 d . . . . .
N3 N 0.17145(19) 0.36962(6) 0.53045(15) 0.0266(4) Uani 1 1 d . . . . .
C4 C 0.5604(2) 0.36279(6) 0.56061(18) 0.0253(4) Uani 1 1 d . . . . .
C3 C 0.5915(2) 0.37732(7) 0.65848(17) 0.0295(4) Uani 1 1 d . . . . .
H3 H 0.662481 0.369309 0.701121 0.035 Uiso 1 1 calc R U . . .
C17 C 0.3399(2) 0.33448(6) 0.19044(15) 0.0249(4) Uani 1 1 d . . . . .
H17 H 0.262945 0.332899 0.143320 0.030 Uiso 1 1 calc R U . . .
C14 C 0.2566(2) 0.47338(7) 0.32588(18) 0.0298(5) Uani 1 1 d . . . . .
C24 C 0.6665(2) 0.43842(7) 0.06592(19) 0.0312(5) Uani 1 1 d . . . . .
C25 C 0.3508(2) 0.37792(7) 0.00222(16) 0.0255(4) Uani 1 1 d . . . . .
C1 C 0.4860(3) 0.43115(8) 0.77448(18) 0.0359(5) Uani 1 1 d . . . . .
H1A H 0.479986 0.461254 0.756656 0.054 Uiso 1 1 calc R U . . .
H1B H 0.560080 0.426546 0.820828 0.054 Uiso 1 1 calc R U . . .
H1C H 0.409750 0.422476 0.807577 0.054 Uiso 1 1 calc R U . . .
C32 C 0.2131(3) 0.21599(8) 0.4582(2) 0.0424(6) Uani 1 1 d . . . . .
H32A H 0.221605 0.199678 0.395799 0.064 Uiso 1 1 calc R U . . .
H32B H 0.133657 0.231862 0.453448 0.064 Uiso 1 1 calc R U . . .
H32C H 0.213360 0.196625 0.516174 0.064 Uiso 1 1 calc R U . . .
C7 C 0.0700(2) 0.41350(9) 0.6305(2) 0.0377(5) Uani 1 1 d . . . . .
C5 C 0.6323(2) 0.33241(7) 0.49972(19) 0.0324(5) Uani 1 1 d . . . . .
H5A H 0.573379 0.315953 0.455592 0.049 Uiso 1 1 calc R U . . .
H5B H 0.680740 0.313197 0.545315 0.049 Uiso 1 1 calc R U . . .
H5C H 0.690173 0.348089 0.458154 0.049 Uiso 1 1 calc R U . . .
C16 C 0.4172(2) 0.36892(6) 0.17973(16) 0.0236(4) Uani 1 1 d . . . . .
C34 C 0.5523(2) 0.27291(8) 0.2460(2) 0.0387(5) Uani 1 1 d . . . . .
H34A H 0.605706 0.294879 0.278579 0.058 Uiso 1 1 calc R U . . .
H34B H 0.566592 0.272005 0.173375 0.058 Uiso 1 1 calc R U . . .
H34C H 0.573361 0.245346 0.276584 0.058 Uiso 1 1 calc R U . . .
C12 C 0.3099(2) 0.50330(7) 0.4736(2) 0.0330(5) Uani 1 1 d . . . . .
C10 C 0.0228(3) 0.30979(8) 0.5065(2) 0.0398(6) Uani 1 1 d . . . . .
H10A H 0.031516 0.288135 0.559595 0.060 Uiso 1 1 calc R U . . .
H10B H 0.077222 0.302606 0.451458 0.060 Uiso 1 1 calc R U . . .
H10C H -0.065236 0.311013 0.480020 0.060 Uiso 1 1 calc R U . . .
C9 C 0.0608(2) 0.35205(8) 0.55003(19) 0.0323(5) Uani 1 1 d . . . . .
C13 C 0.2837(2) 0.51217(7) 0.3722(2) 0.0354(5) Uani 1 1 d . . . . .
H13 H 0.283995 0.539211 0.340646 0.043 Uiso 1 1 calc R U . . .
C31 C 0.3483(3) 0.27607(8) 0.60695(18) 0.0359(5) Uani 1 1 d . . . . .
H31A H 0.428487 0.290480 0.623835 0.054 Uiso 1 1 calc R U . . .
H31B H 0.337001 0.252939 0.655105 0.054 Uiso 1 1 calc R U . . .
H31C H 0.278667 0.296327 0.610765 0.054 Uiso 1 1 calc R U . . .
C11 C 0.3467(3) 0.53292(8) 0.5589(2) 0.0480(7) Uani 1 1 d . . . . .
H11A H 0.281864 0.532431 0.608898 0.072 Uiso 1 1 calc R U . . .
H11B H 0.354591 0.561738 0.532307 0.072 Uiso 1 1 calc R U . . .
H11C H 0.427712 0.523975 0.591213 0.072 Uiso 1 1 calc R U . . .
C30 C 0.2392(2) 0.39591(9) -0.03499(19) 0.0365(5) Uani 1 1 d . . . . .
H30 H 0.203646 0.419001 -0.000295 0.044 Uiso 1 1 calc R U . . .
C38 C -0.1041(3) 0.34216(10) 0.2408(3) 0.0511(7) Uani 1 1 d . . . . .
H38A H -0.150990 0.340676 0.173985 0.061 Uiso 1 1 calc R U . . .
H38B H -0.131781 0.318587 0.283769 0.061 Uiso 1 1 calc R U . . .
C8 C -0.0068(2) 0.37860(9) 0.6118(2) 0.0418(6) Uani 1 1 d . . . . .
H8 H -0.088233 0.373746 0.635947 0.050 Uiso 1 1 calc R U . . .
C35 C 0.2873(3) 0.24233(8) 0.1980(2) 0.0405(6) Uani 1 1 d . . . . .
H35A H 0.197727 0.246350 0.209819 0.061 Uiso 1 1 calc R U . . .
H35B H 0.315111 0.214699 0.224758 0.061 Uiso 1 1 calc R U . . .
H35C H 0.299516 0.243474 0.125102 0.061 Uiso 1 1 calc R U . . .
C26 C 0.4018(3) 0.34413(7) -0.04878(19) 0.0350(5) Uani 1 1 d . . . . .
H26 H 0.477964 0.331314 -0.022928 0.042 Uiso 1 1 calc R U . . .
C19 C 0.7468(3) 0.47149(9) 0.0981(3) 0.0452(6) Uani 1 1 d . . . . .
H19 H 0.715151 0.493976 0.137235 0.054 Uiso 1 1 calc R U . . .
C36 C -0.0054(3) 0.39947(9) 0.3302(2) 0.0438(6) Uani 1 1 d . . . . .
H36A H -0.007374 0.403532 0.404411 0.053 Uiso 1 1 calc R U . . .
H36B H 0.013377 0.427086 0.298835 0.053 Uiso 1 1 calc R U . . .
C29 C 0.1785(3) 0.38023(11) -0.1234(2) 0.0459(6) Uani 1 1 d . . . . .
H29 H 0.100846 0.392364 -0.148094 0.055 Uiso 1 1 calc R U . . .
C23 C 0.7170(3) 0.40585(8) 0.0102(2) 0.0434(6) Uani 1 1 d . . . . .
H23 H 0.664340 0.382878 -0.011626 0.052 Uiso 1 1 calc R U . . .
C6 C 0.0451(3) 0.45274(11) 0.6891(3) 0.0549(8) Uani 1 1 d . . . . .
H6A H 0.038192 0.476988 0.642832 0.082 Uiso 1 1 calc R U . . .
H6B H 0.114707 0.457513 0.739744 0.082 Uiso 1 1 calc R U . . .
H6C H -0.033928 0.449480 0.723363 0.082 Uiso 1 1 calc R U . . .
C15 C 0.2149(3) 0.46540(8) 0.21791(19) 0.0395(6) Uani 1 1 d . . . . .
H15A H 0.123962 0.470533 0.208341 0.059 Uiso 1 1 calc R U . . .
H15B H 0.233256 0.435943 0.200427 0.059 Uiso 1 1 calc R U . . .
H15C H 0.260161 0.484483 0.173995 0.059 Uiso 1 1 calc R U . . .
C27 C 0.3415(3) 0.32899(9) -0.1378(2) 0.0450(6) Uani 1 1 d . . . . .
H27 H 0.377082 0.306009 -0.172906 0.054 Uiso 1 1 calc R U . . .
C39 C 0.0357(3) 0.34049(11) 0.2292(2) 0.0501(7) Uani 1 1 d . . . . .
H39A H 0.067448 0.311179 0.238652 0.060 Uiso 1 1 calc R U . . .
H39B H 0.056341 0.350466 0.161037 0.060 Uiso 1 1 calc R U . . .
C33 C 0.4923(3) 0.21896(8) 0.4716(2) 0.0469(7) Uani 1 1 d . . . . .
H33A H 0.493972 0.205631 0.404697 0.070 Uiso 1 1 calc R U . . .
H33B H 0.488634 0.196971 0.523746 0.070 Uiso 1 1 calc R U . . .
H33C H 0.568838 0.235982 0.484266 0.070 Uiso 1 1 calc R U . . .
C28 C 0.2304(3) 0.34722(10) -0.1754(2) 0.0463(7) Uani 1 1 d . . . . .
H28 H 0.189879 0.337097 -0.236584 0.056 Uiso 1 1 calc R U . . .
B1 B 0.2965(2) 0.43546(7) 0.58523(19) 0.0275(5) Uani 1 1 d . . . . .
H1 H 0.293927 0.455605 0.643520 0.033 Uiso 1 1 calc R U . . .
C22 C 0.8421(3) 0.40604(10) -0.0143(3) 0.0603(9) Uani 1 1 d . . . . .
H22 H 0.874866 0.383476 -0.052504 0.072 Uiso 1 1 calc R U . . .
C20 C 0.8720(3) 0.47180(11) 0.0737(4) 0.0663(10) Uani 1 1 d . . . . .
H20 H 0.925701 0.494437 0.095806 0.080 Uiso 1 1 calc R U . . .
C21 C 0.9185(3) 0.43926(12) 0.0173(4) 0.0731(12) Uani 1 1 d . . . . .
H21 H 1.004196 0.439740 -0.000065 0.088 Uiso 1 1 calc R U . . .
C37 C -0.1237(3) 0.38389(14) 0.2904(5) 0.0948(17) Uani 1 1 d . U . . .
H37A H -0.161600 0.404210 0.240424 0.114 Uiso 1 1 calc R U . . .
H37B H -0.182160 0.380572 0.345802 0.114 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
Y1 S1 2.7620(6) . ?
Y1 Si2 3.0598(6) . ?
Y1 O1 2.4271(17) . ?
Y1 N5 2.4354(18) . ?
Y1 N7 2.2579(17) . ?
Y1 N1 2.5083(17) . ?
Y1 N3 2.502(2) . ?
Y1 C17 2.732(2) . ?
Y1 C16 2.976(2) . ?
S1 C16 1.736(2) . ?
Si3 H3A 1.40(3) . ?
Si3 H3B 1.32(3) . ?
Si3 N8 1.7524(18) . ?
Si3 C24 1.855(2) . ?
Si2 N7 1.7142(18) . ?
Si2 C17 1.871(2) . ?
Si2 C34 1.874(3) . ?
Si2 C35 1.877(2) . ?
Si1 N7 1.7124(18) . ?
Si1 C32 1.885(3) . ?
Si1 C31 1.868(3) . ?
Si1 C33 1.882(3) . ?
O1 C36 1.468(3) . ?
O1 C39 1.457(3) . ?
N8 C25 1.440(3) . ?
N8 C16 1.396(3) . ?
N5 N6 1.377(2) . ?
N5 C4 1.348(3) . ?
N6 C2 1.353(3) . ?
N6 B1 1.538(3) . ?
N1 N2 1.373(3) . ?
N1 C14 1.340(3) . ?
N4 N3 1.376(2) . ?
N4 C7 1.349(3) . ?
N4 B1 1.542(3) . ?
N2 C12 1.353(3) . ?
N2 B1 1.539(3) . ?
C2 C3 1.372(3) . ?
C2 C1 1.491(3) . ?
N3 C9 1.336(3) . ?
C4 C3 1.394(3) . ?
C4 C5 1.489(3) . ?
C3 H3 0.9500 . ?
C17 H17 1.0000 . ?
C17 C16 1.374(3) . ?
C14 C13 1.392(3) . ?
C14 C15 1.491(3) . ?
C24 C19 1.399(3) . ?
C24 C23 1.389(4) . ?
C25 C30 1.379(3) . ?
C25 C26 1.387(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C7 C8 1.384(4) . ?
C7 C6 1.492(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C12 C13 1.382(4) . ?
C12 C11 1.499(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C9 1.499(3) . ?
C9 C8 1.396(4) . ?
C13 H13 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C29 1.393(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.501(4) . ?
C38 C37 1.491(5) . ?
C8 H8 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C27 1.392(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.422(4) . ?
C29 H29 0.9500 . ?
C29 C28 1.379(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.384(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.379(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C28 H28 0.9500 . ?
B1 H1 1.0000 . ?
C22 H22 0.9500 . ?
C22 C21 1.376(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.376(5) . ?
C21 H21 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 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
S1 Y1 Si2 73.615(17) . . ?
S1 Y1 C16 34.98(4) . . ?
O1 Y1 S1 123.73(5) . . ?
O1 Y1 Si2 96.28(4) . . ?
O1 Y1 N5 147.32(6) . . ?
O1 Y1 N1 79.22(6) . . ?
O1 Y1 N3 75.59(6) . . ?
O1 Y1 C17 79.37(6) . . ?
O1 Y1 C16 92.62(6) . . ?
N5 Y1 S1 79.91(5) . . ?
N5 Y1 Si2 113.22(4) . . ?
N5 Y1 N1 80.67(6) . . ?
N5 Y1 N3 74.86(6) . . ?
N5 Y1 C17 132.89(6) . . ?
N5 Y1 C16 114.67(6) . . ?
N7 Y1 S1 96.76(5) . . ?
N7 Y1 Si2 33.50(5) . . ?
N7 Y1 O1 103.40(6) . . ?
N7 Y1 N5 94.64(6) . . ?
N7 Y1 N1 174.15(6) . . ?
N7 Y1 N3 98.83(6) . . ?
N7 Y1 C17 70.21(6) . . ?
N7 Y1 C16 90.00(6) . . ?
N1 Y1 S1 85.91(5) . . ?
N1 Y1 Si2 152.04(5) . . ?
N1 Y1 C17 115.55(6) . . ?
N1 Y1 C16 95.13(6) . . ?
N3 Y1 S1 151.22(5) . . ?
N3 Y1 Si2 129.37(4) . . ?
N3 Y1 N1 76.64(6) . . ?
N3 Y1 C17 149.44(6) . . ?
N3 Y1 C16 166.60(6) . . ?
C17 Y1 S1 59.19(5) . . ?
C17 Y1 Si2 37.16(5) . . ?
C17 Y1 C16 27.42(6) . . ?
C16 Y1 Si2 57.28(4) . . ?
C16 S1 Y1 79.27(7) . . ?
H3A Si3 H3B 110.4(17) . . ?
N8 Si3 H3A 102.2(12) . . ?
N8 Si3 H3B 116.8(12) . . ?
N8 Si3 C24 115.36(10) . . ?
C24 Si3 H3A 104.9(11) . . ?
C24 Si3 H3B 106.4(12) . . ?
N7 Si2 Y1 46.64(6) . . ?
N7 Si2 C17 107.63(9) . . ?
N7 Si2 C34 115.47(11) . . ?
N7 Si2 C35 113.78(11) . . ?
C17 Si2 Y1 61.85(6) . . ?
C17 Si2 C34 108.26(11) . . ?
C17 Si2 C35 104.49(11) . . ?
C34 Si2 Y1 121.24(9) . . ?
C34 Si2 C35 106.55(13) . . ?
C35 Si2 Y1 132.21(10) . . ?
N7 Si1 C32 112.80(11) . . ?
N7 Si1 C31 111.29(10) . . ?
N7 Si1 C33 113.85(11) . . ?
C31 Si1 C32 107.85(12) . . ?
C31 Si1 C33 106.98(14) . . ?
C33 Si1 C32 103.54(14) . . ?
C36 O1 Y1 127.34(14) . . ?
C39 O1 Y1 126.06(15) . . ?
C39 O1 C36 106.58(19) . . ?
C25 N8 Si3 119.15(14) . . ?
C16 N8 Si3 122.99(15) . . ?
C16 N8 C25 117.71(17) . . ?
N6 N5 Y1 119.97(13) . . ?
C4 N5 Y1 132.68(14) . . ?
C4 N5 N6 105.95(17) . . ?
N5 N6 B1 121.61(17) . . ?
C2 N6 N5 109.97(17) . . ?
C2 N6 B1 128.39(18) . . ?
Si2 N7 Y1 99.86(8) . . ?
Si1 N7 Y1 137.62(10) . . ?
Si1 N7 Si2 122.45(10) . . ?
N2 N1 Y1 116.85(13) . . ?
C14 N1 Y1 133.03(15) . . ?
C14 N1 N2 106.28(17) . . ?
N3 N4 B1 121.65(18) . . ?
C7 N4 N3 109.95(19) . . ?
C7 N4 B1 128.34(19) . . ?
N1 N2 B1 120.69(17) . . ?
C12 N2 N1 110.10(19) . . ?
C12 N2 B1 128.61(19) . . ?
N6 C2 C3 107.96(19) . . ?
N6 C2 C1 123.1(2) . . ?
C3 C2 C1 128.9(2) . . ?
N4 N3 Y1 116.20(13) . . ?
C9 N3 Y1 131.96(16) . . ?
C9 N3 N4 106.25(19) . . ?
N5 C4 C3 110.05(19) . . ?
N5 C4 C5 122.3(2) . . ?
C3 C4 C5 127.7(2) . . ?
C2 C3 C4 106.05(19) . . ?
C2 C3 H3 127.0 . . ?
C4 C3 H3 127.0 . . ?
Y1 C17 H17 116.5 . . ?
Si2 C17 Y1 80.99(7) . . ?
Si2 C17 H17 116.5 . . ?
C16 C17 Y1 86.26(13) . . ?
C16 C17 Si2 125.51(16) . . ?
C16 C17 H17 116.5 . . ?
N1 C14 C13 110.2(2) . . ?
N1 C14 C15 121.9(2) . . ?
C13 C14 C15 127.8(2) . . ?
C19 C24 Si3 119.01(19) . . ?
C23 C24 Si3 122.86(19) . . ?
C23 C24 C19 117.8(2) . . ?
C30 C25 N8 120.5(2) . . ?
C30 C25 C26 119.6(2) . . ?
C26 C25 N8 119.9(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 C7 C8 107.9(2) . . ?
N4 C7 C6 122.8(2) . . ?
C8 C7 C6 129.3(3) . . ?
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 . . ?
S1 C16 Y1 65.75(7) . . ?
N8 C16 Y1 140.86(14) . . ?
N8 C16 S1 115.13(15) . . ?
C17 C16 Y1 66.32(12) . . ?
C17 C16 S1 121.01(16) . . ?
C17 C16 N8 123.7(2) . . ?
Si2 C34 H34A 109.5 . . ?
Si2 C34 H34B 109.5 . . ?
Si2 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N2 C12 C13 107.5(2) . . ?
N2 C12 C11 123.3(2) . . ?
C13 C12 C11 129.2(2) . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
N3 C9 C10 121.1(2) . . ?
N3 C9 C8 110.5(2) . . ?
C8 C9 C10 128.5(2) . . ?
C14 C13 H13 127.0 . . ?
C12 C13 C14 105.9(2) . . ?
C12 C13 H13 127.0 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C25 C30 H30 120.0 . . ?
C25 C30 C29 120.0(2) . . ?
C29 C30 H30 120.0 . . ?
H38A C38 H38B 109.0 . . ?
C39 C38 H38A 111.0 . . ?
C39 C38 H38B 111.0 . . ?
C37 C38 H38A 111.0 . . ?
C37 C38 H38B 111.0 . . ?
C37 C38 C39 103.8(2) . . ?
C7 C8 C9 105.4(2) . . ?
C7 C8 H8 127.3 . . ?
C9 C8 H8 127.3 . . ?
Si2 C35 H35A 109.5 . . ?
Si2 C35 H35B 109.5 . . ?
Si2 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0(2) . . ?
C27 C26 H26 120.0 . . ?
C24 C19 H19 119.6 . . ?
C20 C19 C24 120.7(3) . . ?
C20 C19 H19 119.6 . . ?
O1 C36 H36A 110.1 . . ?
O1 C36 H36B 110.1 . . ?
H36A C36 H36B 108.4 . . ?
C37 C36 O1 108.0(2) . . ?
C37 C36 H36A 110.1 . . ?
C37 C36 H36B 110.1 . . ?
C30 C29 H29 119.8 . . ?
C28 C29 C30 120.5(3) . . ?
C28 C29 H29 119.8 . . ?
C24 C23 H23 119.2 . . ?
C22 C23 C24 121.6(3) . . ?
C22 C23 H23 119.2 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.3(3) . . ?
C28 C27 H27 119.9 . . ?
O1 C39 C38 105.9(2) . . ?
O1 C39 H39A 110.6 . . ?
O1 C39 H39B 110.6 . . ?
C38 C39 H39A 110.6 . . ?
C38 C39 H39B 110.6 . . ?
H39A C39 H39B 108.7 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C28 C27 119.5(2) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
N6 B1 N4 109.68(17) . . ?
N6 B1 N2 111.29(19) . . ?
N6 B1 H1 109.0 . . ?
N4 B1 H1 109.0 . . ?
N2 B1 N4 108.89(18) . . ?
N2 B1 H1 109.0 . . ?
C23 C22 H22 120.3 . . ?
C21 C22 C23 119.3(3) . . ?
C21 C22 H22 120.3 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.6(3) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C38 C37 H37A 109.9 . . ?
C38 C37 H37B 109.9 . . ?
C36 C37 C38 109.0(3) . . ?
C36 C37 H37A 109.9 . . ?
C36 C37 H37B 109.9 . . ?
H37A C37 H37B 108.3 . . ?

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
Y1 S1 C16 N8 136.74(16) . . . . ?
Y1 S1 C16 C17 -38.30(17) . . . . ?
Y1 Si2 N7 Si1 -177.54(18) . . . . ?
Y1 Si2 C17 C16 78.80(18) . . . . ?
Y1 O1 C36 C37 -165.1(3) . . . . ?
Y1 O1 C39 C38 155.7(2) . . . . ?
Y1 N5 N6 C2 167.37(13) . . . . ?
Y1 N5 N6 B1 -14.4(2) . . . . ?
Y1 N5 C4 C3 -164.93(15) . . . . ?
Y1 N5 C4 C5 15.7(3) . . . . ?
Y1 N1 N2 C12 160.01(15) . . . . ?
Y1 N1 N2 B1 -28.2(2) . . . . ?
Y1 N1 C14 C13 -155.95(18) . . . . ?
Y1 N1 C14 C15 27.7(3) . . . . ?
Y1 N3 C9 C10 29.2(3) . . . . ?
Y1 N3 C9 C8 -149.94(19) . . . . ?
Y1 C17 C16 S1 38.10(16) . . . . ?
Y1 C17 C16 N8 -136.51(19) . . . . ?
Si3 N8 C25 C30 -73.9(3) . . . . ?
Si3 N8 C25 C26 105.5(2) . . . . ?
Si3 N8 C16 Y1 76.6(3) . . . . ?
Si3 N8 C16 S1 -5.3(2) . . . . ?
Si3 N8 C16 C17 169.63(17) . . . . ?
Si3 C24 C19 C20 -172.9(3) . . . . ?
Si3 C24 C23 C22 172.7(3) . . . . ?
Si2 C17 C16 Y1 -76.15(15) . . . . ?
Si2 C17 C16 S1 -38.0(3) . . . . ?
Si2 C17 C16 N8 147.35(17) . . . . ?
O1 C36 C37 C38 -0.1(6) . . . . ?
N8 Si3 C24 C19 -155.7(2) . . . . ?
N8 Si3 C24 C23 30.8(3) . . . . ?
N8 C25 C30 C29 179.3(2) . . . . ?
N8 C25 C26 C27 -178.4(2) . . . . ?
N5 N6 C2 C3 0.2(2) . . . . ?
N5 N6 C2 C1 179.4(2) . . . . ?
N5 N6 B1 N4 69.5(2) . . . . ?
N5 N6 B1 N2 -51.1(3) . . . . ?
N5 C4 C3 C2 -1.0(2) . . . . ?
N6 N5 C4 C3 1.1(2) . . . . ?
N6 N5 C4 C5 -178.30(19) . . . . ?
N6 C2 C3 C4 0.5(2) . . . . ?
N7 Si2 C17 Y1 9.17(9) . . . . ?
N7 Si2 C17 C16 88.0(2) . . . . ?
N1 N2 C12 C13 0.9(3) . . . . ?
N1 N2 C12 C11 -178.9(2) . . . . ?
N1 N2 B1 N6 78.3(2) . . . . ?
N1 N2 B1 N4 -42.8(3) . . . . ?
N1 C14 C13 C12 0.1(3) . . . . ?
N4 N3 C9 C10 -179.1(2) . . . . ?
N4 N3 C9 C8 1.8(3) . . . . ?
N4 C7 C8 C9 -0.4(3) . . . . ?
N2 N1 C14 C13 0.4(3) . . . . ?
N2 N1 C14 C15 -175.9(2) . . . . ?
N2 C12 C13 C14 -0.6(3) . . . . ?
C2 N6 B1 N4 -112.6(2) . . . . ?
C2 N6 B1 N2 126.9(2) . . . . ?
N3 N4 C7 C8 1.5(3) . . . . ?
N3 N4 C7 C6 -176.8(3) . . . . ?
N3 N4 B1 N6 -42.0(3) . . . . ?
N3 N4 B1 N2 80.0(2) . . . . ?
N3 C9 C8 C7 -0.9(3) . . . . ?
C4 N5 N6 C2 -0.8(2) . . . . ?
C4 N5 N6 B1 177.47(19) . . . . ?
C17 Si2 N7 Y1 -11.15(11) . . . . ?
C17 Si2 N7 Si1 171.32(12) . . . . ?
C14 N1 N2 C12 -0.8(3) . . . . ?
C14 N1 N2 B1 171.0(2) . . . . ?
C24 Si3 N8 C25 -94.35(18) . . . . ?
C24 Si3 N8 C16 81.09(19) . . . . ?
C24 C19 C20 C21 -0.1(6) . . . . ?
C24 C23 C22 C21 0.0(6) . . . . ?
C25 N8 C16 Y1 -107.9(2) . . . . ?
C25 N8 C16 S1 170.23(15) . . . . ?
C25 N8 C16 C17 -14.9(3) . . . . ?
C25 C30 C29 C28 -1.2(4) . . . . ?
C25 C26 C27 C28 -0.5(4) . . . . ?
C1 C2 C3 C4 -178.7(2) . . . . ?
C32 Si1 N7 Y1 108.82(16) . . . . ?
C32 Si1 N7 Si2 -74.77(16) . . . . ?
C7 N4 N3 Y1 154.82(16) . . . . ?
C7 N4 N3 C9 -2.1(3) . . . . ?
C7 N4 B1 N6 134.8(2) . . . . ?
C7 N4 B1 N2 -103.2(3) . . . . ?
C5 C4 C3 C2 178.4(2) . . . . ?
C16 N8 C25 C30 110.4(2) . . . . ?
C16 N8 C25 C26 -70.1(3) . . . . ?
C34 Si2 N7 Y1 109.89(11) . . . . ?
C34 Si2 N7 Si1 -67.65(16) . . . . ?
C34 Si2 C17 Y1 -116.28(10) . . . . ?
C34 Si2 C17 C16 -37.5(2) . . . . ?
C12 N2 B1 N6 -111.6(2) . . . . ?
C12 N2 B1 N4 127.4(2) . . . . ?
C10 C9 C8 C7 -179.9(3) . . . . ?
C31 Si1 N7 Y1 -12.6(2) . . . . ?
C31 Si1 N7 Si2 163.84(13) . . . . ?
C11 C12 C13 C14 179.2(3) . . . . ?
C30 C25 C26 C27 1.0(4) . . . . ?
C30 C29 C28 C27 1.6(5) . . . . ?
C35 Si2 N7 Y1 -126.42(11) . . . . ?
C35 Si2 N7 Si1 56.05(17) . . . . ?
C35 Si2 C17 Y1 130.44(10) . . . . ?
C35 Si2 C17 C16 -150.8(2) . . . . ?
C26 C25 C30 C29 -0.2(4) . . . . ?
C26 C27 C28 C29 -0.8(5) . . . . ?
C19 C24 C23 C22 -0.9(4) . . . . ?
C19 C20 C21 C22 -0.7(7) . . . . ?
C36 O1 C39 C38 -25.5(3) . . . . ?
C23 C24 C19 C20 0.9(5) . . . . ?
C23 C22 C21 C20 0.8(7) . . . . ?
C6 C7 C8 C9 177.7(3) . . . . ?
C15 C14 C13 C12 176.2(2) . . . . ?
C39 O1 C36 C37 16.1(4) . . . . ?
C39 C38 C37 C36 -15.2(6) . . . . ?
C33 Si1 N7 Y1 -133.55(17) . . . . ?
C33 Si1 N7 Si2 42.85(18) . . . . ?
B1 N6 C2 C3 -177.9(2) . . . . ?
B1 N6 C2 C1 1.3(3) . . . . ?
B1 N4 N3 Y1 -27.8(2) . . . . ?
B1 N4 N3 C9 175.3(2) . . . . ?
B1 N4 C7 C8 -175.6(2) . . . . ?
B1 N4 C7 C6 6.1(4) . . . . ?
B1 N2 C12 C13 -170.0(2) . . . . ?
B1 N2 C12 C11 10.2(4) . . . . ?
C37 C38 C39 O1 24.8(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
