# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_sihbiano
_database_code_depnum_ccdc_archive 'CCDC 2395000'
loop_
_audit_author_name
_audit_author_address
'Evgeny Baranov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2024-10-31 deposited with the CCDC.	2025-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H82 N4 O Si2, 2(C7 H8)'
_chemical_formula_sum            'C86 H98 N4 O Si2'
_chemical_formula_weight         1259.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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                   12.1978(3)
_cell_length_b                   12.8300(3)
_cell_length_c                   23.1565(6)
_cell_angle_alpha                91.888(2)
_cell_angle_beta                 90.283(2)
_cell_angle_gamma                97.188(2)
_cell_volume                     3593.36(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14644
_cell_measurement_theta_min      2.3120
_cell_measurement_theta_max      25.3940

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_F_000             1356
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.099
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.957
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus tube'
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53173
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.172
_diffrn_reflns_theta_max         25.964
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14049
_reflns_number_gt                10414
_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       APEX3
_computing_cell_refinement       APEX3
_computing_data_reduction        'CrysAlis Pro 1.171.41.121a'
_computing_structure_solution    'SHELXT 2018/2'
_computing_structure_refinement  'SHELXL 2018/3'
_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)+(0.0761P)²+3.4748P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL 2018/3'
_refine_ls_extinction_coef       0.0051(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         14049
_refine_ls_number_parameters     892
_refine_ls_number_restraints     944
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0679
_refine_ls_wR_factor_ref         0.1859
_refine_ls_wR_factor_gt          0.1667
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.038
_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
Si1 Si 0.70215(6) 0.24945(6) 0.18157(3) 0.02939(19) Uani 1 1 d D . . . .
H1A H 0.771(2) 0.3171(19) 0.1382(10) 0.035 Uiso 1 1 d D U . . .
Si2 Si 0.83692(6) 0.33848(6) 0.29419(3) 0.03002(19) Uani 1 1 d D . . . .
H2A H 0.9454(18) 0.298(2) 0.2761(11) 0.036 Uiso 1 1 d D U . . .
O1 O 0.74876(15) 0.28850(14) 0.24545(8) 0.0326(4) Uani 1 1 d . . . . .
N1 N 0.70076(17) 0.11582(16) 0.16822(9) 0.0266(5) Uani 1 1 d . . . . .
N2 N 0.56022(17) 0.24856(16) 0.17495(9) 0.0276(5) Uani 1 1 d . . . . .
N3 N 0.84664(17) 0.47380(16) 0.30209(9) 0.0266(5) Uani 1 1 d . . . . .
N4 N 0.79285(17) 0.31250(16) 0.36416(9) 0.0263(5) Uani 1 1 d . . . . .
C1 C 0.5890(2) 0.0725(2) 0.16223(10) 0.0264(5) Uani 1 1 d . . . . .
C2 C 0.5149(2) 0.1433(2) 0.16631(11) 0.0275(5) Uani 1 1 d . . . . .
C3 C 0.4027(2) 0.0894(2) 0.16059(11) 0.0299(6) Uani 1 1 d . . . . .
C4 C 0.4174(2) -0.0187(2) 0.15241(11) 0.0287(6) Uani 1 1 d . . . . .
C5 C 0.5311(2) -0.0333(2) 0.15298(10) 0.0275(5) Uani 1 1 d . . . . .
C6 C 0.5578(2) -0.1332(2) 0.14319(11) 0.0316(6) Uani 1 1 d . . . . .
H6A H 0.632789 -0.146116 0.142572 0.038 Uiso 1 1 calc R U . . .
C7 C 0.4708(2) -0.2169(2) 0.13401(11) 0.0347(6) Uani 1 1 d . . . . .
H7A H 0.489264 -0.286134 0.127780 0.042 Uiso 1 1 calc R U . . .
C8 C 0.3613(2) -0.2018(2) 0.13377(12) 0.0364(6) Uani 1 1 d . . . . .
H8A H 0.305710 -0.260017 0.127695 0.044 Uiso 1 1 calc R U . . .
C9 C 0.3313(2) -0.0987(2) 0.14266(11) 0.0338(6) Uani 1 1 d . . . . .
C10 C 0.2230(2) -0.0678(2) 0.14179(13) 0.0401(7) Uani 1 1 d . . . . .
H10A H 0.160719 -0.119388 0.135662 0.048 Uiso 1 1 calc R U . . .
C11 C 0.2081(2) 0.0357(2) 0.14971(13) 0.0416(7) Uani 1 1 d . . . . .
H11A H 0.135054 0.053970 0.148943 0.050 Uiso 1 1 calc R U . . .
C12 C 0.2971(2) 0.1164(2) 0.15897(12) 0.0370(7) Uani 1 1 d . . . . .
H12A H 0.284245 0.187620 0.163970 0.044 Uiso 1 1 calc R U . . .
C13 C 0.7843(2) 0.05630(19) 0.14480(11) 0.0256(5) Uani 1 1 d . . . . .
C14 C 0.8487(2) 0.0057(2) 0.18256(11) 0.0287(6) Uani 1 1 d . . . . .
C15 C 0.9198(2) -0.0600(2) 0.15802(13) 0.0362(6) Uani 1 1 d . . . . .
H15A H 0.964400 -0.095576 0.182489 0.043 Uiso 1 1 calc R U . . .
C16 C 0.9267(2) -0.0743(2) 0.09891(13) 0.0421(7) Uani 1 1 d . . . . .
H16A H 0.973348 -0.121852 0.083275 0.051 Uiso 1 1 calc R U . . .
C17 C 0.8666(2) -0.0204(2) 0.06244(13) 0.0400(7) Uani 1 1 d . . . . .
H17A H 0.874047 -0.029217 0.021816 0.048 Uiso 1 1 calc R U . . .
C18 C 0.7947(2) 0.0472(2) 0.08447(11) 0.0308(6) Uani 1 1 d . . . . .
C19 C 0.8402(2) 0.0183(2) 0.24797(11) 0.0333(6) Uani 1 1 d . . . . .
H19A H 0.800249 0.080450 0.256377 0.040 Uiso 1 1 calc R U . . .
C20 C 0.7720(3) -0.0767(2) 0.27231(13) 0.0492(8) Uani 1 1 d . . . . .
H20A H 0.764627 -0.065996 0.314141 0.074 Uiso 1 1 calc R U . . .
H20B H 0.808698 -0.139352 0.264433 0.074 Uiso 1 1 calc R U . . .
H20C H 0.698566 -0.086308 0.254127 0.074 Uiso 1 1 calc R U . . .
C21 C 0.9531(3) 0.0399(3) 0.27745(15) 0.0569(9) Uani 1 1 d . . . . .
H21A H 0.994612 0.102584 0.261436 0.085 Uiso 1 1 calc R U . . .
H21B H 0.993763 -0.020534 0.270823 0.085 Uiso 1 1 calc R U . . .
H21C H 0.943462 0.051596 0.319055 0.085 Uiso 1 1 calc R U . . .
C22 C 0.7317(2) 0.1082(2) 0.04308(12) 0.0370(7) Uani 1 1 d . . . . .
H22A H 0.687112 0.153473 0.066949 0.044 Uiso 1 1 calc R U . . .
C23 C 0.6515(3) 0.0358(3) 0.00474(13) 0.0476(8) Uani 1 1 d . . . . .
H23A H 0.599831 -0.007803 0.028962 0.071 Uiso 1 1 calc R U . . .
H23B H 0.692759 -0.009464 -0.019488 0.071 Uiso 1 1 calc R U . . .
H23C H 0.610180 0.078112 -0.019920 0.071 Uiso 1 1 calc R U . . .
C24 C 0.8112(3) 0.1810(3) 0.00713(13) 0.0466(8) Uani 1 1 d . . . . .
H24A H 0.856595 0.231305 0.032868 0.070 Uiso 1 1 calc R U . . .
H24B H 0.768847 0.219157 -0.019277 0.070 Uiso 1 1 calc R U . . .
H24C H 0.859096 0.139194 -0.015238 0.070 Uiso 1 1 calc R U . . .
C25 C 0.4928(2) 0.3326(2) 0.16750(11) 0.0281(6) Uani 1 1 d . . . . .
C26 C 0.4615(2) 0.3561(2) 0.11120(12) 0.0325(6) Uani 1 1 d . . . . .
C27 C 0.3964(2) 0.4371(2) 0.10538(13) 0.0367(6) Uani 1 1 d . . . . .
H27A H 0.373696 0.454238 0.067937 0.044 Uiso 1 1 calc R U . . .
C28 C 0.3643(2) 0.4930(2) 0.15315(13) 0.0380(7) Uani 1 1 d . . . . .
H28A H 0.321523 0.549133 0.148298 0.046 Uiso 1 1 calc R U . . .
C29 C 0.3944(2) 0.4672(2) 0.20771(13) 0.0365(6) Uani 1 1 d . . . . .
H29A H 0.371642 0.505900 0.240214 0.044 Uiso 1 1 calc R U . . .
C30 C 0.4574(2) 0.3857(2) 0.21642(12) 0.0311(6) Uani 1 1 d . . . . .
C31 C 0.4942(3) 0.2961(2) 0.05774(12) 0.0400(7) Uani 1 1 d . . . . .
H31A H 0.522686 0.230828 0.070677 0.048 Uiso 1 1 calc R U . . .
C32 C 0.3960(3) 0.2627(3) 0.01685(15) 0.0581(9) Uani 1 1 d . . . . .
H32A H 0.335520 0.224625 0.038339 0.087 Uiso 1 1 calc R U . . .
H32B H 0.418746 0.216888 -0.014395 0.087 Uiso 1 1 calc R U . . .
H32C H 0.371051 0.325211 0.000459 0.087 Uiso 1 1 calc R U . . .
C33 C 0.5864(3) 0.3597(3) 0.02541(14) 0.0548(9) Uani 1 1 d . . . . .
H33A H 0.651459 0.375160 0.050697 0.082 Uiso 1 1 calc R U . . .
H33B H 0.561691 0.425644 0.013605 0.082 Uiso 1 1 calc R U . . .
H33C H 0.605502 0.319195 -0.008906 0.082 Uiso 1 1 calc R U . . .
C34 C 0.4767(2) 0.3506(2) 0.27747(12) 0.0365(7) Uani 1 1 d . . . . .
H34A H 0.535759 0.303190 0.275822 0.044 Uiso 1 1 calc R U . . .
C35 C 0.3710(3) 0.2874(2) 0.29871(13) 0.0451(7) Uani 1 1 d . . . . .
H35A H 0.351704 0.225348 0.273113 0.068 Uiso 1 1 calc R U . . .
H35B H 0.310680 0.331157 0.298573 0.068 Uiso 1 1 calc R U . . .
H35C H 0.382769 0.264981 0.338079 0.068 Uiso 1 1 calc R U . . .
C36 C 0.5137(3) 0.4409(3) 0.31998(13) 0.0445(7) Uani 1 1 d . . . . .
H36A H 0.527008 0.413034 0.357933 0.067 Uiso 1 1 calc R U . . .
H36B H 0.456007 0.487479 0.323172 0.067 Uiso 1 1 calc R U . . .
H36C H 0.582016 0.480541 0.306293 0.067 Uiso 1 1 calc R U . . .
C37 C 0.8057(2) 0.4954(2) 0.35761(10) 0.0256(5) Uani 1 1 d . . . . .
C38 C 0.77719(19) 0.41079(19) 0.39036(10) 0.0241(5) Uani 1 1 d . . . . .
C39 C 0.72557(19) 0.4435(2) 0.44365(11) 0.0255(5) Uani 1 1 d . . . . .
C40 C 0.7276(2) 0.5545(2) 0.43937(11) 0.0260(5) Uani 1 1 d . . . . .
C41 C 0.7781(2) 0.5909(2) 0.38704(11) 0.0266(5) Uani 1 1 d . . . . .
C42 C 0.7900(2) 0.6968(2) 0.37790(12) 0.0315(6) Uani 1 1 d . . . . .
H42A H 0.824246 0.724098 0.343874 0.038 Uiso 1 1 calc R U . . .
C43 C 0.7504(2) 0.7646(2) 0.42006(12) 0.0342(6) Uani 1 1 d . . . . .
H43A H 0.758455 0.837876 0.413586 0.041 Uiso 1 1 calc R U . . .
C44 C 0.7009(2) 0.7289(2) 0.46998(12) 0.0338(6) Uani 1 1 d . . . . .
H44A H 0.674798 0.777141 0.497055 0.041 Uiso 1 1 calc R U . . .
C45 C 0.6886(2) 0.6198(2) 0.48115(11) 0.0288(6) Uani 1 1 d . . . . .
C46 C 0.6418(2) 0.5694(2) 0.53106(12) 0.0326(6) Uani 1 1 d . . . . .
H46A H 0.612579 0.609853 0.561001 0.039 Uiso 1 1 calc R U . . .
C47 C 0.6390(2) 0.4630(2) 0.53592(11) 0.0331(6) Uani 1 1 d . . . . .
H47A H 0.607073 0.431283 0.569408 0.040 Uiso 1 1 calc R U . . .
C48 C 0.6821(2) 0.3978(2) 0.49281(11) 0.0299(6) Uani 1 1 d . . . . .
H48A H 0.680758 0.324515 0.497895 0.036 Uiso 1 1 calc R U . . .
C49 C 0.9098(2) 0.5547(2) 0.27006(11) 0.0295(6) Uani 1 1 d . . . . .
C50 C 0.8624(2) 0.5934(2) 0.22083(12) 0.0359(6) Uani 1 1 d . . . . .
C51 C 0.9276(3) 0.6685(3) 0.18988(15) 0.0507(8) Uani 1 1 d . . . . .
H51A H 0.898109 0.695254 0.156144 0.061 Uiso 1 1 calc R U . . .
C52 C 1.0337(3) 0.7048(3) 0.20720(18) 0.0642(11) Uani 1 1 d . . . . .
H52A H 1.076877 0.755556 0.185050 0.077 Uiso 1 1 calc R U . . .
C53 C 1.0783(3) 0.6687(2) 0.25617(16) 0.0497(8) Uani 1 1 d . . . . .
H53A H 1.151416 0.695564 0.267835 0.060 Uiso 1 1 calc R U . . .
C54 C 1.0174(2) 0.5930(2) 0.28892(13) 0.0358(6) Uani 1 1 d . . . . .
C55 C 0.7425(3) 0.5609(2) 0.20292(12) 0.0383(7) Uani 1 1 d . . . . .
H55A H 0.717702 0.490837 0.219365 0.046 Uiso 1 1 calc R U . . .
C56 C 0.7239(4) 0.5518(3) 0.13807(14) 0.0604(10) Uani 1 1 d . . . . .
H56A H 0.647264 0.522105 0.129743 0.091 Uiso 1 1 calc R U . . .
H56B H 0.774106 0.505873 0.120794 0.091 Uiso 1 1 calc R U . . .
H56C H 0.738233 0.621702 0.121758 0.091 Uiso 1 1 calc R U . . .
C57 C 0.6699(3) 0.6404(2) 0.22816(14) 0.0462(8) Uani 1 1 d . . . . .
H57A H 0.592188 0.616446 0.218838 0.069 Uiso 1 1 calc R U . . .
H57B H 0.691309 0.709176 0.211545 0.069 Uiso 1 1 calc R U . . .
H57C H 0.679866 0.646341 0.270215 0.069 Uiso 1 1 calc R U . . .
C58 C 1.0703(2) 0.5558(2) 0.34248(13) 0.0367(6) Uani 1 1 d . . . . .
H58A H 1.013595 0.506227 0.362078 0.044 Uiso 1 1 calc R U . . .
C59 C 1.1674(3) 0.4961(3) 0.32662(16) 0.0521(8) Uani 1 1 d . . . . .
H59A H 1.200121 0.472656 0.361886 0.078 Uiso 1 1 calc R U . . .
H59B H 1.223129 0.542573 0.306231 0.078 Uiso 1 1 calc R U . . .
H59C H 1.141165 0.434964 0.301559 0.078 Uiso 1 1 calc R U . . .
C60 C 1.1078(3) 0.6471(3) 0.38498(16) 0.0544(9) Uani 1 1 d . . . . .
H60A H 1.135088 0.619752 0.420596 0.082 Uiso 1 1 calc R U . . .
H60B H 1.045218 0.685801 0.393940 0.082 Uiso 1 1 calc R U . . .
H60C H 1.166989 0.694438 0.367659 0.082 Uiso 1 1 calc R U . . .
C61 C 0.8010(2) 0.22142(19) 0.39846(11) 0.0266(5) Uani 1 1 d . . . . .
C62 C 0.7069(2) 0.1486(2) 0.40566(11) 0.0293(6) Uani 1 1 d . . . . .
C63 C 0.7179(2) 0.0607(2) 0.43844(12) 0.0360(6) Uani 1 1 d . . . . .
H63A H 0.655798 0.009206 0.443164 0.043 Uiso 1 1 calc R U . . .
C64 C 0.8177(3) 0.0475(2) 0.46404(13) 0.0398(7) Uani 1 1 d . . . . .
H64A H 0.823305 -0.012296 0.486488 0.048 Uiso 1 1 calc R U . . .
C65 C 0.9092(2) 0.1209(2) 0.45710(12) 0.0375(7) Uani 1 1 d . . . . .
H65A H 0.976927 0.111431 0.475398 0.045 Uiso 1 1 calc R U . . .
C66 C 0.9039(2) 0.2088(2) 0.42371(11) 0.0292(6) Uani 1 1 d . . . . .
C67 C 0.5954(2) 0.1621(2) 0.37984(11) 0.0307(6) Uani 1 1 d . . . . .
H67A H 0.599707 0.235212 0.365550 0.037 Uiso 1 1 calc R U . . .
C68 C 0.5664(2) 0.0857(2) 0.32831(12) 0.0357(6) Uani 1 1 d . . . . .
H68A H 0.493640 0.095645 0.312851 0.054 Uiso 1 1 calc R U . . .
H68B H 0.564893 0.013326 0.340868 0.054 Uiso 1 1 calc R U . . .
H68C H 0.622110 0.099154 0.298221 0.054 Uiso 1 1 calc R U . . .
C69 C 0.5038(2) 0.1488(3) 0.42520(13) 0.0410(7) Uani 1 1 d . . . . .
H69A H 0.433376 0.160390 0.407526 0.062 Uiso 1 1 calc R U . . .
H69B H 0.521905 0.200033 0.457226 0.062 Uiso 1 1 calc R U . . .
H69C H 0.497714 0.077523 0.439825 0.062 Uiso 1 1 calc R U . . .
C70 C 1.0065(2) 0.2870(2) 0.41664(12) 0.0332(6) Uani 1 1 d . . . . .
H70A H 0.992924 0.331176 0.383200 0.040 Uiso 1 1 calc R U . . .
C71 C 1.1093(2) 0.2335(2) 0.40280(14) 0.0433(7) Uani 1 1 d . . . . .
H71A H 1.094706 0.186918 0.368516 0.065 Uiso 1 1 calc R U . . .
H71B H 1.127177 0.192358 0.435688 0.065 Uiso 1 1 calc R U . . .
H71C H 1.171678 0.287158 0.395352 0.065 Uiso 1 1 calc R U . . .
C72 C 1.0272(2) 0.3605(2) 0.46995(13) 0.0406(7) Uani 1 1 d . . . . .
H72A H 1.090131 0.413810 0.462972 0.061 Uiso 1 1 calc R U . . .
H72B H 1.043307 0.319836 0.503343 0.061 Uiso 1 1 calc R U . . .
H72C H 0.961258 0.395108 0.477686 0.061 Uiso 1 1 calc R U . . .
C1S C 0.31220(15) -0.10755(16) 0.35146(9) 0.0518(8) Uani 1 1 d DG . . . .
C2S C 0.34809(18) -0.14240(19) 0.29817(7) 0.0609(10) Uani 1 1 d DG . . . .
H2SA H 0.315323 -0.122448 0.263592 0.073 Uiso 1 1 calc R U . . .
C3S C 0.43192(19) -0.20644(19) 0.29549(7) 0.0652(10) Uani 1 1 d DG . . . .
H3SA H 0.456449 -0.230257 0.259067 0.078 Uiso 1 1 calc R U . . .
C4S C 0.47986(16) -0.23563(16) 0.34608(9) 0.0518(8) Uani 1 1 d DG . . . .
H4SA H 0.537156 -0.279403 0.344248 0.062 Uiso 1 1 calc R U . . .
C5S C 0.44397(15) -0.20079(16) 0.39937(7) 0.0409(7) Uani 1 1 d DG . . . .
H5SA H 0.476739 -0.220742 0.433954 0.049 Uiso 1 1 calc R U . . .
C6S C 0.36014(16) -0.13675(16) 0.40206(7) 0.0415(7) Uani 1 1 d DG . . . .
H6SA H 0.335614 -0.112932 0.438480 0.050 Uiso 1 1 calc R U . . .
C7S C 0.2218(3) -0.0371(4) 0.3549(2) 0.0958(16) Uani 1 1 d D . . . .
H7SA H 0.208177 -0.011503 0.316442 0.144 Uiso 1 1 calc R U . . .
H7SB H 0.244568 0.022739 0.381507 0.144 Uiso 1 1 calc R U . . .
H7SC H 0.153925 -0.076964 0.369005 0.144 Uiso 1 1 calc R U . . .
C8S C 0.0740(4) 0.3600(4) 0.10547(18) 0.0771(19) Uani 0.658(6) 1 d DG U P A 1
C9S C 0.1052(4) 0.3225(3) 0.0518(2) 0.076(2) Uani 0.658(6) 1 d DG U P A 1
H9SA H 0.106197 0.249251 0.044874 0.091 Uiso 0.658(6) 1 calc R U P A 1
C10S C 0.1350(4) 0.3923(4) 0.00823(16) 0.088(2) Uani 0.658(6) 1 d DG U P A 1
H10B H 0.156282 0.366685 -0.028460 0.105 Uiso 0.658(6) 1 calc R U P A 1
C11S C 0.1335(4) 0.4995(4) 0.01835(19) 0.084(2) Uani 0.658(6) 1 d DG U P A 1
H11B H 0.153830 0.547164 -0.011425 0.101 Uiso 0.658(6) 1 calc R U P A 1
C12S C 0.1023(4) 0.5369(3) 0.0720(2) 0.085(2) Uani 0.658(6) 1 d DG U P A 1
H12B H 0.101292 0.610211 0.078945 0.102 Uiso 0.658(6) 1 calc R U P A 1
C13S C 0.0725(4) 0.4672(4) 0.11559(17) 0.096(3) Uani 0.658(6) 1 d DG U P A 1
H13A H 0.051206 0.492779 0.152280 0.116 Uiso 0.658(6) 1 calc R U P A 1
C14S C 0.0415(7) 0.2828(5) 0.1523(3) 0.081(2) Uani 0.658(6) 1 d D U P A 1
H14A H 0.013760 0.214158 0.134504 0.122 Uiso 0.658(6) 1 calc R U P A 1
H14B H -0.016427 0.308341 0.176086 0.122 Uiso 0.658(6) 1 calc R U P A 1
H14C H 0.106119 0.276063 0.176522 0.122 Uiso 0.658(6) 1 calc R U P A 1
C8* C 0.0687(8) 0.4422(7) 0.1209(4) 0.067(4) Uani 0.342(6) 1 d DG U P A 2
C9* C 0.1058(6) 0.4415(6) 0.0643(4) 0.056(3) Uani 0.342(6) 1 d DG U P A 2
H9*A H 0.125616 0.505883 0.045607 0.067 Uiso 0.342(6) 1 calc R U P A 2
C10* C 0.1140(8) 0.3465(9) 0.0350(4) 0.095(5) Uani 0.342(6) 1 d DG U P A 2
H10C H 0.139392 0.346022 -0.003764 0.114 Uiso 0.342(6) 1 calc R U P A 2
C11* C 0.0851(9) 0.2523(6) 0.0623(6) 0.091(4) Uani 0.342(6) 1 d DG U P A 2
H11C H 0.090684 0.187403 0.042233 0.109 Uiso 0.342(6) 1 calc R U P A 2
C12* C 0.0480(9) 0.2530(7) 0.1189(6) 0.098(4) Uani 0.342(6) 1 d DG U P A 2
H12C H 0.028198 0.188644 0.137601 0.117 Uiso 0.342(6) 1 calc R U P A 2
C13* C 0.0398(10) 0.3480(10) 0.1483(4) 0.108(5) Uani 0.342(6) 1 d DG U P A 2
H13B H 0.014421 0.348503 0.186973 0.130 Uiso 0.342(6) 1 calc R U P A 2
C14* C 0.047(3) 0.5451(11) 0.1496(11) 0.314(15) Uani 0.342(6) 1 d D U P A 2
H14D H 0.008477 0.585125 0.122264 0.470 Uiso 0.342(6) 1 calc R U P A 2
H14E H 0.117044 0.585941 0.161445 0.470 Uiso 0.342(6) 1 calc R U P A 2
H14F H 0.000542 0.530970 0.183630 0.470 Uiso 0.342(6) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O1 1.6229(19) . ?
Si1 N1 1.730(2) . ?
Si1 N2 1.736(2) . ?
Si1 H1A 1.535(19) . ?
Si2 O1 1.6154(19) . ?
Si2 N3 1.729(2) . ?
Si2 N4 1.739(2) . ?
Si2 H2A 1.536(19) . ?
N1 C1 1.410(3) . ?
N1 C13 1.445(3) . ?
N2 C2 1.401(3) . ?
N2 C25 1.450(3) . ?
N3 C37 1.413(3) . ?
N3 C49 1.441(3) . ?
N4 C38 1.416(3) . ?
N4 C61 1.448(3) . ?
C1 C2 1.361(4) . ?
C1 C5 1.459(4) . ?
C2 C3 1.458(4) . ?
C3 C12 1.376(4) . ?
C3 C4 1.428(4) . ?
C4 C9 1.385(4) . ?
C4 C5 1.422(4) . ?
C5 C6 1.374(4) . ?
C6 C7 1.421(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.374(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.426(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.426(4) . ?
C10 C11 1.368(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.413(4) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.400(4) . ?
C13 C18 1.406(4) . ?
C14 C15 1.393(4) . ?
C14 C19 1.523(4) . ?
C15 C16 1.379(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.374(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.395(4) . ?
C17 H17A 0.9500 . ?
C18 C22 1.521(4) . ?
C19 C20 1.514(4) . ?
C19 C21 1.524(4) . ?
C19 H19A 1.0000 . ?
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 1.522(4) . ?
C22 C24 1.529(4) . ?
C22 H22A 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.401(4) . ?
C25 C26 1.409(4) . ?
C26 C27 1.394(4) . ?
C26 C31 1.518(4) . ?
C27 C28 1.383(4) . ?
C27 H27A 0.9500 . ?
C28 C29 1.376(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.391(4) . ?
C29 H29A 0.9500 . ?
C30 C34 1.524(4) . ?
C31 C33 1.520(4) . ?
C31 C32 1.532(4) . ?
C31 H31A 1.0000 . ?
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 C36 1.518(4) . ?
C34 C35 1.527(4) . ?
C34 H34A 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.356(3) . ?
C37 C41 1.459(4) . ?
C38 C39 1.461(3) . ?
C39 C48 1.376(4) . ?
C39 C40 1.428(4) . ?
C40 C45 1.384(4) . ?
C40 C41 1.427(3) . ?
C41 C42 1.372(4) . ?
C42 C43 1.413(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.372(4) . ?
C43 H43A 0.9500 . ?
C44 C45 1.421(4) . ?
C44 H44A 0.9500 . ?
C45 C46 1.429(4) . ?
C46 C47 1.370(4) . ?
C46 H46A 0.9500 . ?
C47 C48 1.425(4) . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9500 . ?
C49 C54 1.405(4) . ?
C49 C50 1.409(4) . ?
C50 C51 1.391(4) . ?
C50 C55 1.521(4) . ?
C51 C52 1.373(5) . ?
C51 H51A 0.9500 . ?
C52 C53 1.374(5) . ?
C52 H52A 0.9500 . ?
C53 C54 1.394(4) . ?
C53 H53A 0.9500 . ?
C54 C58 1.513(4) . ?
C55 C56 1.516(4) . ?
C55 C57 1.536(4) . ?
C55 H55A 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.528(4) . ?
C58 C60 1.529(4) . ?
C58 H58A 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.401(4) . ?
C61 C66 1.412(4) . ?
C62 C63 1.400(4) . ?
C62 C67 1.515(4) . ?
C63 C64 1.383(4) . ?
C63 H63A 0.9500 . ?
C64 C65 1.381(4) . ?
C64 H64A 0.9500 . ?
C65 C66 1.395(4) . ?
C65 H65A 0.9500 . ?
C66 C70 1.516(4) . ?
C67 C68 1.530(4) . ?
C67 C69 1.535(4) . ?
C67 H67A 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C72 1.529(4) . ?
C70 C71 1.532(4) . ?
C70 H70A 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S C7S 1.512(4) . ?
C2S C3S 1.3900 . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.3900 . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.3900 . ?
C5S H5SA 0.9500 . ?
C6S H6SA 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C8S C9S 1.3900 . ?
C8S C13S 1.3900 . ?
C8S C14S 1.512(5) . ?
C9S C10S 1.3900 . ?
C9S H9SA 0.9500 . ?
C10S C11S 1.3900 . ?
C10S H10B 0.9500 . ?
C11S C12S 1.3900 . ?
C11S H11B 0.9500 . ?
C12S C13S 1.3900 . ?
C12S H12B 0.9500 . ?
C13S H13A 0.9500 . ?
C14S H14A 0.9800 . ?
C14S H14B 0.9800 . ?
C14S H14C 0.9800 . ?
C8* C9* 1.3900 . ?
C8* C13* 1.3900 . ?
C8* C14* 1.512(5) . ?
C9* C10* 1.3900 . ?
C9* H9*A 0.9500 . ?
C10* C11* 1.3900 . ?
C10* H10C 0.9500 . ?
C11* C12* 1.3900 . ?
C11* H11C 0.9500 . ?
C12* C13* 1.3900 . ?
C12* H12C 0.9500 . ?
C13* H13B 0.9500 . ?
C14* H14D 0.9800 . ?
C14* H14E 0.9800 . ?
C14* H14F 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
O1 Si1 N1 113.36(10) . . ?
O1 Si1 N2 112.79(10) . . ?
N1 Si1 N2 95.47(10) . . ?
O1 Si1 H1A 106.7(10) . . ?
N1 Si1 H1A 113.4(10) . . ?
N2 Si1 H1A 115.1(10) . . ?
O1 Si2 N3 113.96(10) . . ?
O1 Si2 N4 113.00(10) . . ?
N3 Si2 N4 96.02(10) . . ?
O1 Si2 H2A 104.1(10) . . ?
N3 Si2 H2A 113.9(10) . . ?
N4 Si2 H2A 116.3(10) . . ?
Si2 O1 Si1 157.86(13) . . ?
C1 N1 C13 118.3(2) . . ?
C1 N1 Si1 106.90(16) . . ?
C13 N1 Si1 130.98(17) . . ?
C2 N2 C25 120.6(2) . . ?
C2 N2 Si1 106.76(16) . . ?
C25 N2 Si1 131.69(18) . . ?
C37 N3 C49 121.2(2) . . ?
C37 N3 Si2 106.31(16) . . ?
C49 N3 Si2 130.26(17) . . ?
C38 N4 C61 121.2(2) . . ?
C38 N4 Si2 106.14(16) . . ?
C61 N4 Si2 130.07(17) . . ?
C2 C1 N1 115.0(2) . . ?
C2 C1 C5 110.0(2) . . ?
N1 C1 C5 135.0(2) . . ?
C1 C2 N2 115.7(2) . . ?
C1 C2 C3 110.0(2) . . ?
N2 C2 C3 134.3(2) . . ?
C12 C3 C4 118.5(2) . . ?
C12 C3 C2 137.4(3) . . ?
C4 C3 C2 104.1(2) . . ?
C9 C4 C5 124.4(2) . . ?
C9 C4 C3 123.8(2) . . ?
C5 C4 C3 111.7(2) . . ?
C6 C5 C4 118.1(2) . . ?
C6 C5 C1 137.7(2) . . ?
C4 C5 C1 104.2(2) . . ?
C5 C6 C7 118.6(3) . . ?
C5 C6 H6A 120.7 . . ?
C7 C6 H6A 120.7 . . ?
C8 C7 C6 122.8(3) . . ?
C8 C7 H7A 118.6 . . ?
C6 C7 H7A 118.6 . . ?
C7 C8 C9 119.8(3) . . ?
C7 C8 H8A 120.1 . . ?
C9 C8 H8A 120.1 . . ?
C4 C9 C8 116.3(3) . . ?
C4 C9 C10 116.1(3) . . ?
C8 C9 C10 127.6(3) . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10A 119.8 . . ?
C9 C10 H10A 119.8 . . ?
C10 C11 C12 122.7(3) . . ?
C10 C11 H11A 118.7 . . ?
C12 C11 H11A 118.7 . . ?
C3 C12 C11 118.5(3) . . ?
C3 C12 H12A 120.8 . . ?
C11 C12 H12A 120.8 . . ?
C14 C13 C18 122.1(2) . . ?
C14 C13 N1 119.2(2) . . ?
C18 C13 N1 118.6(2) . . ?
C15 C14 C13 117.3(2) . . ?
C15 C14 C19 120.4(2) . . ?
C13 C14 C19 122.2(2) . . ?
C16 C15 C14 121.3(3) . . ?
C16 C15 H15A 119.3 . . ?
C14 C15 H15A 119.3 . . ?
C17 C16 C15 120.6(3) . . ?
C17 C16 H16A 119.7 . . ?
C15 C16 H16A 119.7 . . ?
C16 C17 C18 120.7(3) . . ?
C16 C17 H17A 119.7 . . ?
C18 C17 H17A 119.7 . . ?
C17 C18 C13 117.8(2) . . ?
C17 C18 C22 119.5(2) . . ?
C13 C18 C22 122.7(2) . . ?
C20 C19 C14 110.5(2) . . ?
C20 C19 C21 111.3(3) . . ?
C14 C19 C21 112.4(2) . . ?
C20 C19 H19A 107.4 . . ?
C14 C19 H19A 107.4 . . ?
C21 C19 H19A 107.4 . . ?
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 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C23 112.0(2) . . ?
C18 C22 C24 110.9(2) . . ?
C23 C22 C24 111.4(2) . . ?
C18 C22 H22A 107.4 . . ?
C23 C22 H22A 107.4 . . ?
C24 C22 H22A 107.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 121.8(2) . . ?
C30 C25 N2 119.2(2) . . ?
C26 C25 N2 118.9(2) . . ?
C27 C26 C25 117.7(2) . . ?
C27 C26 C31 119.6(2) . . ?
C25 C26 C31 122.8(2) . . ?
C28 C27 C26 121.2(3) . . ?
C28 C27 H27A 119.4 . . ?
C26 C27 H27A 119.4 . . ?
C29 C28 C27 119.9(3) . . ?
C29 C28 H28A 120.0 . . ?
C27 C28 H28A 120.0 . . ?
C28 C29 C30 121.6(3) . . ?
C28 C29 H29A 119.2 . . ?
C30 C29 H29A 119.2 . . ?
C29 C30 C25 117.7(2) . . ?
C29 C30 C34 119.9(2) . . ?
C25 C30 C34 122.1(2) . . ?
C26 C31 C33 111.3(3) . . ?
C26 C31 C32 112.4(3) . . ?
C33 C31 C32 109.8(3) . . ?
C26 C31 H31A 107.7 . . ?
C33 C31 H31A 107.7 . . ?
C32 C31 H31A 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 C30 113.5(2) . . ?
C36 C34 C35 110.0(2) . . ?
C30 C34 C35 109.1(2) . . ?
C36 C34 H34A 108.0 . . ?
C30 C34 H34A 108.0 . . ?
C35 C34 H34A 108.0 . . ?
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 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 N3 115.9(2) . . ?
C38 C37 C41 110.5(2) . . ?
N3 C37 C41 133.5(2) . . ?
C37 C38 N4 115.3(2) . . ?
C37 C38 C39 109.8(2) . . ?
N4 C38 C39 134.5(2) . . ?
C48 C39 C40 117.9(2) . . ?
C48 C39 C38 137.8(2) . . ?
C40 C39 C38 104.2(2) . . ?
C45 C40 C41 123.8(2) . . ?
C45 C40 C39 124.7(2) . . ?
C41 C40 C39 111.5(2) . . ?
C42 C41 C40 118.2(2) . . ?
C42 C41 C37 137.8(2) . . ?
C40 C41 C37 104.0(2) . . ?
C41 C42 C43 118.7(3) . . ?
C41 C42 H42A 120.6 . . ?
C43 C42 H42A 120.6 . . ?
C44 C43 C42 122.7(3) . . ?
C44 C43 H43A 118.6 . . ?
C42 C43 H43A 118.6 . . ?
C43 C44 C45 120.0(2) . . ?
C43 C44 H44A 120.0 . . ?
C45 C44 H44A 120.0 . . ?
C40 C45 C44 116.6(2) . . ?
C40 C45 C46 115.9(2) . . ?
C44 C45 C46 127.6(2) . . ?
C47 C46 C45 120.3(2) . . ?
C47 C46 H46A 119.9 . . ?
C45 C46 H46A 119.9 . . ?
C46 C47 C48 122.7(2) . . ?
C46 C47 H47A 118.7 . . ?
C48 C47 H47A 118.7 . . ?
C39 C48 C47 118.5(2) . . ?
C39 C48 H48A 120.7 . . ?
C47 C48 H48A 120.7 . . ?
C54 C49 C50 121.7(2) . . ?
C54 C49 N3 119.0(2) . . ?
C50 C49 N3 119.4(2) . . ?
C51 C50 C49 117.6(3) . . ?
C51 C50 C55 119.7(3) . . ?
C49 C50 C55 122.6(2) . . ?
C52 C51 C50 121.2(3) . . ?
C52 C51 H51A 119.4 . . ?
C50 C51 H51A 119.4 . . ?
C51 C52 C53 120.8(3) . . ?
C51 C52 H52A 119.6 . . ?
C53 C52 H52A 119.6 . . ?
C52 C53 C54 120.8(3) . . ?
C52 C53 H53A 119.6 . . ?
C54 C53 H53A 119.6 . . ?
C53 C54 C49 117.9(3) . . ?
C53 C54 C58 118.7(3) . . ?
C49 C54 C58 123.4(2) . . ?
C56 C55 C50 114.0(3) . . ?
C56 C55 C57 108.3(3) . . ?
C50 C55 C57 109.8(2) . . ?
C56 C55 H55A 108.2 . . ?
C50 C55 H55A 108.2 . . ?
C57 C55 H55A 108.2 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 C59 110.9(2) . . ?
C54 C58 C60 111.6(3) . . ?
C59 C58 C60 110.4(3) . . ?
C54 C58 H58A 108.0 . . ?
C59 C58 H58A 108.0 . . ?
C60 C58 H58A 108.0 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C66 122.0(2) . . ?
C62 C61 N4 119.1(2) . . ?
C66 C61 N4 118.9(2) . . ?
C63 C62 C61 117.7(2) . . ?
C63 C62 C67 119.6(2) . . ?
C61 C62 C67 122.7(2) . . ?
C64 C63 C62 121.1(3) . . ?
C64 C63 H63A 119.4 . . ?
C62 C63 H63A 119.4 . . ?
C65 C64 C63 120.3(3) . . ?
C65 C64 H64A 119.9 . . ?
C63 C64 H64A 119.9 . . ?
C64 C65 C66 121.2(3) . . ?
C64 C65 H65A 119.4 . . ?
C66 C65 H65A 119.4 . . ?
C65 C66 C61 117.7(2) . . ?
C65 C66 C70 119.6(2) . . ?
C61 C66 C70 122.7(2) . . ?
C62 C67 C68 111.3(2) . . ?
C62 C67 C69 111.5(2) . . ?
C68 C67 C69 110.3(2) . . ?
C62 C67 H67A 107.9 . . ?
C68 C67 H67A 107.9 . . ?
C69 C67 H67A 107.9 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C66 C70 C72 111.2(2) . . ?
C66 C70 C71 112.6(2) . . ?
C72 C70 C71 110.6(2) . . ?
C66 C70 H70A 107.4 . . ?
C72 C70 H70A 107.4 . . ?
C71 C70 H70A 107.4 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S C7S 120.5(2) . . ?
C6S C1S C7S 119.5(2) . . ?
C1S C2S C3S 120.0 . . ?
C1S C2S H2SA 120.0 . . ?
C3S C2S H2SA 120.0 . . ?
C4S C3S C2S 120.0 . . ?
C4S C3S H3SA 120.0 . . ?
C2S C3S H3SA 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C3S C4S H4SA 120.0 . . ?
C5S C4S H4SA 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C6S C5S H5SA 120.0 . . ?
C4S C5S H5SA 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6SA 120.0 . . ?
C1S C6S H6SA 120.0 . . ?
C1S C7S H7SA 109.5 . . ?
C1S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
C1S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C9S C8S C13S 120.0 . . ?
C9S C8S C14S 119.2(4) . . ?
C13S C8S C14S 120.8(4) . . ?
C10S C9S C8S 120.0 . . ?
C10S C9S H9SA 120.0 . . ?
C8S C9S H9SA 120.0 . . ?
C9S C10S C11S 120.0 . . ?
C9S C10S H10B 120.0 . . ?
C11S C10S H10B 120.0 . . ?
C12S C11S C10S 120.0 . . ?
C12S C11S H11B 120.0 . . ?
C10S C11S H11B 120.0 . . ?
C13S C12S C11S 120.0 . . ?
C13S C12S H12B 120.0 . . ?
C11S C12S H12B 120.0 . . ?
C12S C13S C8S 120.0 . . ?
C12S C13S H13A 120.0 . . ?
C8S C13S H13A 120.0 . . ?
C8S C14S H14A 109.5 . . ?
C8S C14S H14B 109.5 . . ?
H14A C14S H14B 109.5 . . ?
C8S C14S H14C 109.5 . . ?
H14A C14S H14C 109.5 . . ?
H14B C14S H14C 109.5 . . ?
C9* C8* C13* 120.0 . . ?
C9* C8* C14* 119.2(6) . . ?
C13* C8* C14* 120.4(5) . . ?
C8* C9* C10* 120.0 . . ?
C8* C9* H9*A 120.0 . . ?
C10* C9* H9*A 120.0 . . ?
C11* C10* C9* 120.0 . . ?
C11* C10* H10C 120.0 . . ?
C9* C10* H10C 120.0 . . ?
C10* C11* C12* 120.0 . . ?
C10* C11* H11C 120.0 . . ?
C12* C11* H11C 120.0 . . ?
C13* C12* C11* 120.0 . . ?
C13* C12* H12C 120.0 . . ?
C11* C12* H12C 120.0 . . ?
C12* C13* C8* 120.0 . . ?
C12* C13* H13B 120.0 . . ?
C8* C13* H13B 120.0 . . ?
C8* C14* H14D 109.5 . . ?
C8* C14* H14E 109.5 . . ?
H14D C14* H14E 109.5 . . ?
C8* C14* H14F 109.5 . . ?
H14D C14* H14F 109.5 . . ?
H14E C14* H14F 109.5 . . ?

_refine_diff_density_max         0.720
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_sibianphcch
_database_code_depnum_ccdc_archive 'CCDC 2395005'
loop_
_audit_author_name
_audit_author_address
'Evgeny Baranov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2024-10-31 deposited with the CCDC.	2025-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55.25 H55.50 N2 Si'
_chemical_formula_weight         775.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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                   9.1741(4)
_cell_length_b                   22.2346(6)
_cell_length_c                   24.0351(9)
_cell_angle_alpha                65.722(3)
_cell_angle_beta                 84.555(3)
_cell_angle_gamma                89.836(3)
_cell_volume                     4445.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10351
_cell_measurement_theta_min      1.8480
_cell_measurement_theta_max      27.6030

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_F_000             1660
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.092
_shelx_estimated_absorpt_T_min   0.949
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19416
_diffrn_reflns_av_unetI/netI     0.1036
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.631
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             19416
_reflns_number_gt                10611
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0956P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19416
_refine_ls_number_parameters     1118
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.1492
_refine_ls_R_factor_gt           0.0745
_refine_ls_wR_factor_ref         0.2056
_refine_ls_wR_factor_gt          0.1732
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.010
_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
Si1A Si 1.25082(12) 0.55397(4) 0.23121(4) 0.0276(2) Uani 1 1 d . . . . .
N1A N 1.0739(3) 0.52426(12) 0.25507(12) 0.0253(7) Uani 1 1 d . . . . .
N2A N 0.9145(3) 0.39198(12) 0.34453(12) 0.0269(7) Uani 1 1 d . . . . .
C1A C 1.0493(4) 0.46370(15) 0.24406(14) 0.0249(8) Uani 1 1 d . . . . .
C2A C 0.9224(4) 0.41452(15) 0.28623(15) 0.0238(7) Uani 1 1 d . . . . .
C3A C 0.8244(4) 0.40100(16) 0.24631(15) 0.0283(8) Uani 1 1 d . . . . .
C4A C 0.8771(4) 0.44156(16) 0.18433(15) 0.0277(8) Uani 1 1 d . . . . .
C5A C 1.0032(4) 0.47940(15) 0.17990(15) 0.0277(8) Uani 1 1 d . . . . .
C6A C 1.0684(5) 0.51906(16) 0.12268(15) 0.0344(9) Uani 1 1 d . . . . .
H6AA H 1.156569 0.543678 0.118173 0.041 Uiso 1 1 calc R U . . .
C7A C 1.0036(5) 0.52290(18) 0.07090(16) 0.0409(11) Uani 1 1 d . . . . .
H7AA H 1.046813 0.551972 0.031370 0.049 Uiso 1 1 calc R U . . .
C8A C 0.8799(5) 0.48601(17) 0.07545(16) 0.0395(10) Uani 1 1 d . . . . .
H8AA H 0.839142 0.489809 0.039308 0.047 Uiso 1 1 calc R U . . .
C9A C 0.8127(5) 0.44257(18) 0.13333(16) 0.0362(9) Uani 1 1 d . . . . .
C10A C 0.6902(5) 0.3991(2) 0.14625(18) 0.0468(11) Uani 1 1 d . . . . .
H10A H 0.643403 0.397117 0.113397 0.056 Uiso 1 1 calc R U . . .
C11A C 0.6377(5) 0.3595(2) 0.20568(17) 0.0463(12) Uani 1 1 d . . . . .
H11A H 0.554606 0.330893 0.212870 0.056 Uiso 1 1 calc R U . . .
C12A C 0.7030(5) 0.35971(18) 0.25651(17) 0.0360(11) Uani 1 1 d . . . . .
H12A H 0.664057 0.331886 0.297143 0.043 Uiso 1 1 calc R U . . .
C13A C 0.9687(4) 0.55166(15) 0.28589(14) 0.0256(8) Uani 1 1 d . . . . .
C14A C 0.8685(4) 0.59708(16) 0.25283(15) 0.0279(8) Uani 1 1 d . . . . .
C15A C 0.7739(5) 0.62510(17) 0.28372(17) 0.0374(9) Uani 1 1 d . . . . .
H15A H 0.701946 0.654106 0.262500 0.045 Uiso 1 1 calc R U . . .
C16A C 0.7835(5) 0.61124(18) 0.34436(17) 0.0402(10) Uani 1 1 d . . . . .
H16A H 0.719266 0.631074 0.364713 0.048 Uiso 1 1 calc R U . . .
C17A C 0.8863(4) 0.56854(17) 0.37583(17) 0.0351(9) Uani 1 1 d . . . . .
H17A H 0.893178 0.560222 0.417544 0.042 Uiso 1 1 calc R U . . .
C18A C 0.9797(4) 0.53754(16) 0.34830(15) 0.0280(8) Uani 1 1 d . . . . .
C19A C 0.8641(5) 0.61972(17) 0.18453(16) 0.0329(9) Uani 1 1 d . . . . .
H19A H 0.947414 0.599613 0.169196 0.040 Uiso 1 1 calc R U . . .
C20A C 0.8864(6) 0.69530(17) 0.15102(17) 0.0477(11) Uani 1 1 d . . . . .
H20A H 0.893433 0.708393 0.106592 0.072 Uiso 1 1 calc R U . . .
H20B H 0.976948 0.709197 0.161807 0.072 Uiso 1 1 calc R U . . .
H20C H 0.803164 0.716394 0.163324 0.072 Uiso 1 1 calc R U . . .
C21A C 0.7221(5) 0.59714(19) 0.16858(18) 0.0452(10) Uani 1 1 d . . . . .
H21A H 0.713572 0.548784 0.187093 0.068 Uiso 1 1 calc R U . . .
H21B H 0.724048 0.613478 0.123915 0.068 Uiso 1 1 calc R U . . .
H21C H 0.638027 0.614711 0.184538 0.068 Uiso 1 1 calc R U . . .
C22A C 1.0906(4) 0.49139(16) 0.38607(15) 0.0315(9) Uani 1 1 d . . . . .
H22A H 1.140466 0.469373 0.361020 0.038 Uiso 1 1 calc R U . . .
C23A C 1.2088(5) 0.53100(18) 0.40048(17) 0.0405(10) Uani 1 1 d . . . . .
H23A H 1.276674 0.500458 0.426400 0.061 Uiso 1 1 calc R U . . .
H23B H 1.161456 0.555997 0.422090 0.061 Uiso 1 1 calc R U . . .
H23C H 1.262979 0.561595 0.362086 0.061 Uiso 1 1 calc R U . . .
C24A C 1.0222(5) 0.43735(17) 0.44676(16) 0.0393(10) Uani 1 1 d . . . . .
H24A H 1.099569 0.410281 0.469198 0.059 Uiso 1 1 calc R U . . .
H24B H 0.953120 0.409432 0.438227 0.059 Uiso 1 1 calc R U . . .
H24C H 0.970138 0.457824 0.471619 0.059 Uiso 1 1 calc R U . . .
C25A C 0.7948(4) 0.34632(16) 0.37942(14) 0.0271(8) Uani 1 1 d . . . . .
C26A C 0.8119(4) 0.27809(16) 0.39644(14) 0.0284(8) Uani 1 1 d . . . . .
C27A C 0.6923(5) 0.23539(17) 0.42754(15) 0.0362(10) Uani 1 1 d . . . . .
H27A H 0.701850 0.189330 0.439282 0.043 Uiso 1 1 calc R U . . .
C28A C 0.5620(5) 0.25771(17) 0.44162(16) 0.0351(10) Uani 1 1 d . . . . .
H28A H 0.480646 0.227668 0.461304 0.042 Uiso 1 1 calc R U . . .
C29A C 0.5481(4) 0.32456(17) 0.42713(15) 0.0343(9) Uani 1 1 d . . . . .
H29A H 0.457213 0.339610 0.437872 0.041 Uiso 1 1 calc R U . . .
C30A C 0.6639(4) 0.36987(16) 0.39733(14) 0.0285(8) Uani 1 1 d . . . . .
C31A C 0.9579(5) 0.25180(16) 0.38328(16) 0.0340(9) Uani 1 1 d . . . . .
H31A H 1.008886 0.287278 0.345427 0.041 Uiso 1 1 calc R U . . .
C32A C 1.0529(7) 0.2406(3) 0.43525(19) 0.0748(17) Uani 1 1 d . . . . .
H32A H 1.145926 0.222358 0.427202 0.112 Uiso 1 1 calc R U . . .
H32B H 1.001600 0.209482 0.474142 0.112 Uiso 1 1 calc R U . . .
H32C H 1.072259 0.282665 0.437754 0.112 Uiso 1 1 calc R U . . .
C33A C 0.9403(6) 0.1908(2) 0.3695(2) 0.0763(17) Uani 1 1 d . . . . .
H33A H 1.036238 0.179645 0.355546 0.114 Uiso 1 1 calc R U . . .
H33B H 0.874384 0.200334 0.337379 0.114 Uiso 1 1 calc R U . . .
H33C H 0.899041 0.153545 0.406812 0.114 Uiso 1 1 calc R U . . .
C34A C 0.6465(4) 0.44198(16) 0.38481(15) 0.0334(9) Uani 1 1 d . . . . .
H34A H 0.744394 0.465450 0.368492 0.040 Uiso 1 1 calc R U . . .
C35A C 0.5944(5) 0.45010(19) 0.44375(17) 0.0430(10) Uani 1 1 d . . . . .
H35A H 0.667975 0.433469 0.472945 0.064 Uiso 1 1 calc R U . . .
H35B H 0.501341 0.425099 0.461912 0.064 Uiso 1 1 calc R U . . .
H35C H 0.580434 0.496936 0.434068 0.064 Uiso 1 1 calc R U . . .
C36A C 0.5402(5) 0.47359(18) 0.33615(17) 0.0445(10) Uani 1 1 d . . . . .
H36A H 0.530767 0.520192 0.328454 0.067 Uiso 1 1 calc R U . . .
H36B H 0.444006 0.450554 0.350854 0.067 Uiso 1 1 calc R U . . .
H36C H 0.577829 0.470220 0.298032 0.067 Uiso 1 1 calc R U . . .
C37A C 1.3162(5) 0.47532(18) 0.23424(17) 0.0320(9) Uani 1 1 d . . . . .
H37A H 1.411(4) 0.4667(16) 0.2297(16) 0.033(11) Uiso 1 1 d . . . . .
C38A C 1.2027(4) 0.43336(15) 0.24554(14) 0.0262(8) Uani 1 1 d . . . . .
C39A C 1.2232(5) 0.36341(17) 0.25452(16) 0.0304(9) Uani 1 1 d . . . . .
C40A C 1.1736(5) 0.33641(17) 0.21663(16) 0.0355(10) Uani 1 1 d . . . . .
H40A H 1.116743 0.361782 0.184528 0.043 Uiso 1 1 calc R U . . .
C41A C 1.2069(5) 0.27266(17) 0.22561(18) 0.0429(10) Uani 1 1 d . . . . .
H41A H 1.173445 0.254788 0.199139 0.052 Uiso 1 1 calc R U . . .
C42A C 1.2880(5) 0.23441(17) 0.27235(18) 0.0410(10) Uani 1 1 d . . . . .
H42A H 1.309924 0.190637 0.277939 0.049 Uiso 1 1 calc R U . . .
C43A C 1.3369(4) 0.26028(16) 0.31097(17) 0.0380(9) Uani 1 1 d . . . . .
H43A H 1.392116 0.234437 0.343520 0.046 Uiso 1 1 calc R U . . .
C44A C 1.3042(4) 0.32460(16) 0.30143(17) 0.0348(9) Uani 1 1 d . . . . .
H44A H 1.338265 0.342508 0.327773 0.042 Uiso 1 1 calc R U . . .
C45A C 1.3369(5) 0.62122(17) 0.23845(17) 0.0342(9) Uani 1 1 d . . . . .
H45A H 1.375(4) 0.6445(15) 0.2628(15) 0.039(10) Uiso 1 1 d . . . . .
C46A C 1.3147(4) 0.63638(17) 0.17949(16) 0.0318(9) Uani 1 1 d . . . . .
C47A C 1.3460(4) 0.69496(16) 0.12138(17) 0.0332(9) Uani 1 1 d . . . . .
C48A C 1.2719(5) 0.70441(18) 0.07067(17) 0.0461(11) Uani 1 1 d . . . . .
H48A H 1.201138 0.671999 0.073271 0.055 Uiso 1 1 calc R U . . .
C49A C 1.2995(6) 0.7598(2) 0.01709(19) 0.0627(14) Uani 1 1 d . . . . .
H49A H 1.247044 0.765289 -0.016795 0.075 Uiso 1 1 calc R U . . .
C50A C 1.4015(6) 0.8074(2) 0.0114(2) 0.0593(13) Uani 1 1 d . . . . .
H50A H 1.419450 0.845718 -0.025963 0.071 Uiso 1 1 calc R U . . .
C51A C 1.4781(5) 0.79893(19) 0.06110(19) 0.0523(12) Uani 1 1 d . . . . .
H51A H 1.548993 0.831594 0.057767 0.063 Uiso 1 1 calc R U . . .
C52A C 1.4515(5) 0.74314(17) 0.11540(18) 0.0422(10) Uani 1 1 d . . . . .
H52A H 1.505442 0.737457 0.148956 0.051 Uiso 1 1 calc R U . . .
Si1B Si 0.86680(12) -0.05325(4) 0.76416(4) 0.0274(2) Uani 1 1 d . . . . .
N1B N 0.7002(3) -0.02308(12) 0.74152(12) 0.0257(7) Uani 1 1 d . . . . .
N2B N 0.5823(3) 0.11189(12) 0.65365(12) 0.0265(7) Uani 1 1 d . . . . .
C1B C 0.6695(4) 0.03713(15) 0.75296(14) 0.0257(8) Uani 1 1 d . . . . .
C2B C 0.5623(4) 0.08702(15) 0.71229(15) 0.0250(8) Uani 1 1 d . . . . .
C3B C 0.4454(4) 0.09901(16) 0.75341(15) 0.0287(8) Uani 1 1 d . . . . .
C4B C 0.4707(4) 0.05793(16) 0.81439(15) 0.0287(8) Uani 1 1 d . . . . .
C5B C 0.5950(4) 0.02046(15) 0.81801(14) 0.0276(8) Uani 1 1 d . . . . .
C6B C 0.6361(5) -0.01995(16) 0.87434(15) 0.0331(9) Uani 1 1 d . . . . .
H6BA H 0.721963 -0.044708 0.877671 0.040 Uiso 1 1 calc R U . . .
C7B C 0.5476(5) -0.02397(17) 0.92759(16) 0.0375(10) Uani 1 1 d . . . . .
H7BA H 0.574637 -0.052474 0.966762 0.045 Uiso 1 1 calc R U . . .
C8B C 0.4260(5) 0.01141(18) 0.92448(16) 0.0405(10) Uani 1 1 d . . . . .
H8BA H 0.368660 0.006739 0.961179 0.049 Uiso 1 1 calc R U . . .
C9B C 0.3833(4) 0.05551(17) 0.86676(16) 0.0349(9) Uani 1 1 d . . . . .
C10B C 0.2643(5) 0.09878(19) 0.85479(17) 0.0444(10) Uani 1 1 d . . . . .
H10B H 0.202405 0.100354 0.888135 0.053 Uiso 1 1 calc R U . . .
C11B C 0.2381(5) 0.1378(2) 0.79637(17) 0.0445(11) Uani 1 1 d . . . . .
H11B H 0.156426 0.165424 0.790138 0.053 Uiso 1 1 calc R U . . .
C12B C 0.3271(5) 0.13927(19) 0.74426(17) 0.0371(11) Uani 1 1 d . . . . .
H12B H 0.305888 0.167289 0.703986 0.045 Uiso 1 1 calc R U . . .
C13B C 0.6092(4) -0.04940(15) 0.71053(15) 0.0245(8) Uani 1 1 d . . . . .
C14B C 0.4912(5) -0.09382(17) 0.74325(16) 0.0304(9) Uani 1 1 d . . . . .
C15B C 0.4101(5) -0.12078(17) 0.71175(16) 0.0362(9) Uani 1 1 d . . . . .
H15B H 0.327092 -0.149189 0.732931 0.043 Uiso 1 1 calc R U . . .
C16B C 0.4483(5) -0.10693(17) 0.65074(16) 0.0364(9) Uani 1 1 d . . . . .
H16B H 0.392199 -0.125854 0.630279 0.044 Uiso 1 1 calc R U . . .
C17B C 0.5681(5) -0.06552(16) 0.61951(16) 0.0348(9) Uani 1 1 d . . . . .
H17B H 0.595197 -0.057370 0.577815 0.042 Uiso 1 1 calc R U . . .
C18B C 0.6513(4) -0.03501(15) 0.64759(15) 0.0276(8) Uani 1 1 d . . . . .
C19B C 0.4549(5) -0.11779(17) 0.81225(16) 0.0335(10) Uani 1 1 d . . . . .
H19B H 0.530285 -0.097560 0.827477 0.040 Uiso 1 1 calc R U . . .
C20B C 0.4631(5) -0.19179(17) 0.84467(17) 0.0472(11) Uani 1 1 d . . . . .
H20D H 0.444393 -0.205380 0.889083 0.071 Uiso 1 1 calc R U . . .
H20E H 0.560851 -0.204999 0.834958 0.071 Uiso 1 1 calc R U . . .
H20F H 0.389320 -0.213065 0.831038 0.071 Uiso 1 1 calc R U . . .
C21B C 0.3052(5) -0.09453(19) 0.82746(18) 0.0464(11) Uani 1 1 d . . . . .
H21D H 0.305639 -0.046182 0.808169 0.070 Uiso 1 1 calc R U . . .
H21E H 0.284941 -0.109999 0.872040 0.070 Uiso 1 1 calc R U . . .
H21F H 0.229137 -0.112518 0.811909 0.070 Uiso 1 1 calc R U . . .
C22B C 0.7806(4) 0.00915(16) 0.61044(15) 0.0319(9) Uani 1 1 d . . . . .
H22B H 0.821142 0.029938 0.635816 0.038 Uiso 1 1 calc R U . . .
C23B C 0.9006(5) -0.03094(18) 0.59480(17) 0.0419(10) Uani 1 1 d . . . . .
H23D H 0.984687 -0.001490 0.571117 0.063 Uiso 1 1 calc R U . . .
H23E H 0.862614 -0.052403 0.570466 0.063 Uiso 1 1 calc R U . . .
H23F H 0.931530 -0.064626 0.632785 0.063 Uiso 1 1 calc R U . . .
C24B C 0.7398(5) 0.06448(18) 0.55100(16) 0.0430(11) Uani 1 1 d . . . . .
H24D H 0.825900 0.093792 0.530046 0.065 Uiso 1 1 calc R U . . .
H24E H 0.661537 0.089783 0.560723 0.065 Uiso 1 1 calc R U . . .
H24F H 0.705756 0.045231 0.524210 0.065 Uiso 1 1 calc R U . . .
C25B C 0.4801(4) 0.15828(16) 0.62002(15) 0.0288(8) Uani 1 1 d . . . . .
C26B C 0.5046(4) 0.22579(16) 0.60598(15) 0.0308(9) Uani 1 1 d . . . . .
C27B C 0.4003(4) 0.27009(17) 0.57616(16) 0.0340(9) Uani 1 1 d . . . . .
H27B H 0.415456 0.315703 0.566478 0.041 Uiso 1 1 calc R U . . .
C28B C 0.2735(6) 0.24866(18) 0.56017(16) 0.0393(10) Uani 1 1 d . . . . .
H28B H 0.200033 0.278763 0.542311 0.047 Uiso 1 1 calc R U . . .
C29B C 0.2577(4) 0.18361(17) 0.57079(15) 0.0354(9) Uani 1 1 d . . . . .
H29B H 0.174370 0.169392 0.558071 0.042 Uiso 1 1 calc R U . . .
C30B C 0.3603(4) 0.13718(16) 0.59982(15) 0.0291(8) Uani 1 1 d . . . . .
C31B C 0.6432(5) 0.24999(16) 0.62090(16) 0.0344(9) Uani 1 1 d . . . . .
H31B H 0.674445 0.214608 0.659139 0.041 Uiso 1 1 calc R U . . .
C32B C 0.7631(6) 0.2618(2) 0.56863(19) 0.0675(15) Uani 1 1 d . . . . .
H32D H 0.781187 0.220343 0.564463 0.101 Uiso 1 1 calc R U . . .
H32E H 0.853322 0.278067 0.577562 0.101 Uiso 1 1 calc R U . . .
H32F H 0.731913 0.294684 0.530281 0.101 Uiso 1 1 calc R U . . .
C33B C 0.6245(6) 0.31244(19) 0.6312(2) 0.0753(17) Uani 1 1 d . . . . .
H33D H 0.716370 0.324450 0.642476 0.113 Uiso 1 1 calc R U . . .
H33E H 0.546193 0.304998 0.664253 0.113 Uiso 1 1 calc R U . . .
H33F H 0.598829 0.348313 0.593361 0.113 Uiso 1 1 calc R U . . .
C34B C 0.3373(4) 0.06561(16) 0.60929(15) 0.0317(8) Uani 1 1 d . . . . .
H34B H 0.426816 0.041707 0.625726 0.038 Uiso 1 1 calc R U . . .
C35B C 0.3218(6) 0.06146(19) 0.54792(17) 0.0490(12) Uani 1 1 d . . . . .
H35D H 0.407972 0.082965 0.519053 0.073 Uiso 1 1 calc R U . . .
H35E H 0.233522 0.083744 0.531037 0.073 Uiso 1 1 calc R U . . .
H35F H 0.313962 0.015027 0.554476 0.073 Uiso 1 1 calc R U . . .
C36B C 0.2080(5) 0.03198(18) 0.65601(18) 0.0463(11) Uani 1 1 d . . . . .
H36D H 0.195209 -0.013555 0.660406 0.069 Uiso 1 1 calc R U . . .
H36E H 0.119216 0.055938 0.642254 0.069 Uiso 1 1 calc R U . . .
H36F H 0.225850 0.031769 0.695651 0.069 Uiso 1 1 calc R U . . .
C37B C 0.9330(4) 0.02494(17) 0.76197(16) 0.0297(8) Uani 1 1 d . . . . .
H37B H 1.031(4) 0.0394(15) 0.7627(15) 0.031(10) Uiso 1 1 d . . . . .
C38B C 0.8234(4) 0.06692(15) 0.75220(15) 0.0245(8) Uani 1 1 d . . . . .
C39B C 0.8463(5) 0.13604(16) 0.74550(15) 0.0253(9) Uani 1 1 d . . . . .
C40B C 0.7772(5) 0.16044(17) 0.78524(17) 0.0344(10) Uani 1 1 d . . . . .
H40B H 0.705215 0.134109 0.817079 0.041 Uiso 1 1 calc R U . . .
C41B C 0.8149(5) 0.22441(17) 0.77789(18) 0.0451(11) Uani 1 1 d . . . . .
H41B H 0.768363 0.241156 0.805302 0.054 Uiso 1 1 calc R U . . .
C42B C 0.9175(5) 0.26335(16) 0.73201(17) 0.0370(9) Uani 1 1 d . . . . .
H42B H 0.940815 0.306895 0.727299 0.044 Uiso 1 1 calc R U . . .
C43B C 0.9864(5) 0.23888(16) 0.69277(17) 0.0359(9) Uani 1 1 d . . . . .
H43B H 1.058381 0.265359 0.660974 0.043 Uiso 1 1 calc R U . . .
C44B C 0.9506(4) 0.17547(16) 0.69978(16) 0.0334(9) Uani 1 1 d . . . . .
H44B H 0.998834 0.158824 0.672599 0.040 Uiso 1 1 calc R U . . .
C45B C 0.9559(5) -0.12044(18) 0.75698(18) 0.0334(9) Uani 1 1 d . . . . .
H45B H 1.014(5) -0.1435(18) 0.7411(18) 0.060(14) Uiso 1 1 d . . . . .
C46B C 0.9074(4) -0.13534(16) 0.81533(16) 0.0304(9) Uani 1 1 d . . . . .
C47B C 0.9114(5) -0.19445(17) 0.87362(17) 0.0344(9) Uani 1 1 d . . . . .
C48B C 0.8117(5) -0.20227(18) 0.92313(17) 0.0437(11) Uani 1 1 d . . . . .
H48B H 0.743380 -0.169121 0.919937 0.052 Uiso 1 1 calc R U . . .
C49B C 0.8112(6) -0.25882(19) 0.97791(18) 0.0550(12) Uani 1 1 d . . . . .
H49B H 0.740623 -0.264675 1.011506 0.066 Uiso 1 1 calc R U . . .
C50B C 0.9130(6) -0.3062(2) 0.98325(19) 0.0569(13) Uani 1 1 d . . . . .
H50B H 0.913240 -0.344353 1.020675 0.068 Uiso 1 1 calc R U . . .
C51B C 1.0136(6) -0.29816(19) 0.9347(2) 0.0531(12) Uani 1 1 d . . . . .
H51B H 1.084313 -0.330612 0.938610 0.064 Uiso 1 1 calc R U . . .
C52B C 1.0129(5) -0.24297(18) 0.87977(18) 0.0409(10) Uani 1 1 d . . . . .
H52B H 1.082084 -0.238145 0.846045 0.049 Uiso 1 1 calc R U . . .
C1S C 1.4436(11) 0.4955(4) 0.0349(4) 0.075(3) Uani 0.5 1 d G U P A -1
H1SA H 1.381281 0.460376 0.063921 0.089 Uiso 0.5 1 calc R U P A -1
C2S C 1.4641(8) 0.5528(4) 0.0437(3) 0.073(3) Uani 0.5 1 d G U P A -1
H2SA H 1.415864 0.556764 0.078771 0.087 Uiso 0.5 1 calc R U P A -1
C3S C 1.5553(9) 0.6042(3) 0.0013(4) 0.098(4) Uani 0.5 1 d G U P A -1
H3SA H 1.569308 0.643380 0.007354 0.118 Uiso 0.5 1 calc R U P A -1
C4S C 1.6259(8) 0.5984(3) -0.0499(3) 0.087(3) Uani 0.5 1 d G U P A -1
H4SA H 1.688171 0.633608 -0.078914 0.104 Uiso 0.5 1 calc R U P A -1
C5S C 1.6053(11) 0.5412(4) -0.0587(3) 0.097(4) Uani 0.5 1 d G U P A -1
H5SA H 1.653590 0.537221 -0.093766 0.116 Uiso 0.5 1 calc R U P A -1
C6S C 1.5142(14) 0.4897(4) -0.0163(5) 0.145(7) Uani 0.5 1 d G U P A -1
H6SA H 1.500147 0.450604 -0.022349 0.174 Uiso 0.5 1 calc R U P A -1
C7S C -0.011(2) 0.0710(6) 1.0423(9) 0.145(6) Uani 0.5 1 d D U P B -1
H7SA H -0.057118 0.104083 1.008294 0.218 Uiso 0.5 1 calc R U P B -1
H7SB H 0.081966 0.089659 1.046706 0.218 Uiso 0.5 1 calc R U P B -1
H7SC H -0.076054 0.058346 1.080378 0.218 Uiso 0.5 1 calc R U P B -1
C8S C 0.0185(13) 0.0113(4) 1.0294(4) 0.080(3) Uani 0.5 1 d DG U P B -1
C9S C -0.0335(14) 0.0186(4) 0.9746(4) 0.105(5) Uani 0.5 1 d G U P B -1
H9SA H -0.076978 0.058416 0.950313 0.126 Uiso 0.5 1 calc R U P B -1
C10S C -0.0219(14) -0.0325(5) 0.9554(4) 0.122(6) Uani 0.5 1 d G U P B -1
H10C H -0.057463 -0.027489 0.917994 0.146 Uiso 0.5 1 calc R U P B -1
C11S C 0.0417(13) -0.0908(4) 0.9910(4) 0.141(7) Uani 0.5 1 d G U P B -1
H11C H 0.049655 -0.125656 0.977919 0.169 Uiso 0.5 1 calc R U P B -1
C12S C 0.0938(10) -0.0981(3) 1.0458(4) 0.087(3) Uani 0.5 1 d G U P B -1
H12C H 0.137260 -0.137919 1.070162 0.105 Uiso 0.5 1 calc R U P B -1
C13S C 0.0822(9) -0.0470(4) 1.0650(3) 0.080(3) Uani 0.5 1 d G U P B -1
H13A H 0.117747 -0.052014 1.102482 0.095 Uiso 0.5 1 calc R U P B -1


_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
Si1A N1A 1.708(3) . ?
Si1A C45A 1.771(4) . ?
Si1A C46A 1.800(4) . ?
Si1A C37A 1.822(4) . ?
N1A C13A 1.444(4) . ?
N1A C1A 1.497(4) . ?
N2A C2A 1.274(4) . ?
N2A C25A 1.439(4) . ?
C1A C5A 1.536(4) . ?
C1A C38A 1.556(5) . ?
C1A C2A 1.566(5) . ?
C2A C3A 1.491(4) . ?
C3A C12A 1.383(5) . ?
C3A C4A 1.424(4) . ?
C4A C9A 1.402(5) . ?
C4A C5A 1.403(5) . ?
C5A C6A 1.370(5) . ?
C6A C7A 1.401(5) . ?
C7A C8A 1.372(6) . ?
C8A C9A 1.408(5) . ?
C9A C10A 1.410(6) . ?
C10A C11A 1.373(5) . ?
C11A C12A 1.413(5) . ?
C13A C14A 1.403(5) . ?
C13A C18A 1.414(4) . ?
C14A C15A 1.396(5) . ?
C14A C19A 1.511(5) . ?
C15A C16A 1.372(5) . ?
C16A C17A 1.380(5) . ?
C17A C18A 1.382(5) . ?
C18A C22A 1.522(5) . ?
C19A C21A 1.534(5) . ?
C19A C20A 1.540(5) . ?
C22A C24A 1.535(5) . ?
C22A C23A 1.549(5) . ?
C25A C30A 1.409(5) . ?
C25A C26A 1.412(4) . ?
C26A C27A 1.389(5) . ?
C26A C31A 1.518(5) . ?
C27A C28A 1.359(6) . ?
C28A C29A 1.389(5) . ?
C29A C30A 1.387(5) . ?
C30A C34A 1.516(4) . ?
C31A C32A 1.527(6) . ?
C31A C33A 1.534(5) . ?
C34A C35A 1.533(5) . ?
C34A C36A 1.533(5) . ?
C37A C38A 1.331(5) . ?
C38A C39A 1.494(4) . ?
C39A C44A 1.387(5) . ?
C39A C40A 1.388(5) . ?
C40A C41A 1.381(5) . ?
C41A C42A 1.381(5) . ?
C42A C43A 1.384(5) . ?
C43A C44A 1.389(4) . ?
C45A C46A 1.351(5) . ?
C46A C47A 1.470(5) . ?
C47A C48A 1.392(5) . ?
C47A C52A 1.399(5) . ?
C48A C49A 1.369(5) . ?
C49A C50A 1.370(6) . ?
C50A C51A 1.389(6) . ?
C51A C52A 1.383(5) . ?
Si1B N1B 1.713(3) . ?
Si1B C45B 1.763(4) . ?
Si1B C46B 1.794(4) . ?
Si1B C37B 1.822(3) . ?
N1B C13B 1.440(4) . ?
N1B C1B 1.494(4) . ?
N2B C2B 1.279(4) . ?
N2B C25B 1.431(4) . ?
C1B C5B 1.540(4) . ?
C1B C38B 1.556(5) . ?
C1B C2B 1.562(5) . ?
C2B C3B 1.487(5) . ?
C3B C12B 1.380(6) . ?
C3B C4B 1.414(5) . ?
C4B C5B 1.398(5) . ?
C4B C9B 1.408(5) . ?
C5B C6B 1.370(5) . ?
C6B C7B 1.420(5) . ?
C7B C8B 1.353(6) . ?
C8B C9B 1.422(5) . ?
C9B C10B 1.423(5) . ?
C10B C11B 1.358(5) . ?
C11B C12B 1.418(5) . ?
C13B C14B 1.404(5) . ?
C13B C18B 1.425(4) . ?
C14B C15B 1.403(5) . ?
C14B C19B 1.521(5) . ?
C15B C16B 1.378(5) . ?
C16B C17B 1.379(5) . ?
C17B C18B 1.406(5) . ?
C18B C22B 1.501(5) . ?
C19B C20B 1.509(5) . ?
C19B C21B 1.531(6) . ?
C22B C23B 1.530(5) . ?
C22B C24B 1.532(5) . ?
C25B C30B 1.398(5) . ?
C25B C26B 1.410(4) . ?
C26B C27B 1.394(5) . ?
C26B C31B 1.511(5) . ?
C27B C28B 1.402(6) . ?
C28B C29B 1.367(5) . ?
C29B C30B 1.402(5) . ?
C30B C34B 1.524(4) . ?
C31B C33B 1.513(5) . ?
C31B C32B 1.525(6) . ?
C34B C36B 1.513(5) . ?
C34B C35B 1.535(5) . ?
C37B C38B 1.340(5) . ?
C38B C39B 1.491(4) . ?
C39B C44B 1.381(5) . ?
C39B C40B 1.385(5) . ?
C40B C41B 1.399(5) . ?
C41B C42B 1.369(5) . ?
C42B C43B 1.376(5) . ?
C43B C44B 1.386(4) . ?
C45B C46B 1.332(5) . ?
C46B C47B 1.479(5) . ?
C47B C48B 1.381(5) . ?
C47B C52B 1.394(5) . ?
C48B C49B 1.397(5) . ?
C49B C50B 1.380(6) . ?
C50B C51B 1.369(6) . ?
C51B C52B 1.384(5) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C2S C3S 1.3900 . ?
C3S C4S 1.3900 . ?
C4S C5S 1.3900 . ?
C5S C6S 1.3900 . ?
C7S C8S 1.501(5) . ?
C8S C9S 1.3900 . ?
C8S C13S 1.3900 . ?
C9S C10S 1.3900 . ?
C10S C11S 1.3900 . ?
C11S C12S 1.3900 . ?
C12S C13S 1.3900 . ?

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
N1A Si1A C45A 127.87(16) . . ?
N1A Si1A C46A 127.95(17) . . ?
C45A Si1A C46A 44.45(16) . . ?
N1A Si1A C37A 93.32(16) . . ?
C45A Si1A C37A 132.8(2) . . ?
C46A Si1A C37A 128.93(18) . . ?
C13A N1A C1A 125.8(3) . . ?
C13A N1A Si1A 123.6(2) . . ?
C1A N1A Si1A 110.5(2) . . ?
C2A N2A C25A 117.8(3) . . ?
N1A C1A C5A 112.9(3) . . ?
N1A C1A C38A 104.8(3) . . ?
C5A C1A C38A 106.0(3) . . ?
N1A C1A C2A 116.3(3) . . ?
C5A C1A C2A 101.6(3) . . ?
C38A C1A C2A 115.1(3) . . ?
N2A C2A C3A 129.8(3) . . ?
N2A C2A C1A 121.9(3) . . ?
C3A C2A C1A 108.3(3) . . ?
C12A C3A C4A 117.7(3) . . ?
C12A C3A C2A 135.0(3) . . ?
C4A C3A C2A 107.3(3) . . ?
C9A C4A C5A 123.6(3) . . ?
C9A C4A C3A 124.1(3) . . ?
C5A C4A C3A 112.3(3) . . ?
C6A C5A C4A 118.4(3) . . ?
C6A C5A C1A 131.2(3) . . ?
C4A C5A C1A 110.2(3) . . ?
C5A C6A C7A 119.2(4) . . ?
C8A C7A C6A 122.1(4) . . ?
C7A C8A C9A 120.5(3) . . ?
C4A C9A C8A 116.1(4) . . ?
C4A C9A C10A 116.0(3) . . ?
C8A C9A C10A 127.9(4) . . ?
C11A C10A C9A 120.9(4) . . ?
C10A C11A C12A 122.3(4) . . ?
C3A C12A C11A 119.1(4) . . ?
C14A C13A C18A 120.7(3) . . ?
C14A C13A N1A 120.4(3) . . ?
C18A C13A N1A 118.5(3) . . ?
C15A C14A C13A 118.6(3) . . ?
C15A C14A C19A 118.5(3) . . ?
C13A C14A C19A 122.8(3) . . ?
C16A C15A C14A 120.8(4) . . ?
C15A C16A C17A 120.1(4) . . ?
C16A C17A C18A 121.8(3) . . ?
C17A C18A C13A 117.9(3) . . ?
C17A C18A C22A 118.6(3) . . ?
C13A C18A C22A 123.5(3) . . ?
C14A C19A C21A 112.6(3) . . ?
C14A C19A C20A 110.9(3) . . ?
C21A C19A C20A 110.2(3) . . ?
C18A C22A C24A 113.7(3) . . ?
C18A C22A C23A 110.4(3) . . ?
C24A C22A C23A 108.5(3) . . ?
C30A C25A C26A 120.9(3) . . ?
C30A C25A N2A 119.9(3) . . ?
C26A C25A N2A 119.2(3) . . ?
C27A C26A C25A 118.0(3) . . ?
C27A C26A C31A 120.8(3) . . ?
C25A C26A C31A 121.1(3) . . ?
C28A C27A C26A 121.8(3) . . ?
C27A C28A C29A 119.8(4) . . ?
C30A C29A C28A 121.5(4) . . ?
C29A C30A C25A 117.7(3) . . ?
C29A C30A C34A 119.9(3) . . ?
C25A C30A C34A 122.3(3) . . ?
C26A C31A C32A 109.7(3) . . ?
C26A C31A C33A 112.6(3) . . ?
C32A C31A C33A 113.3(4) . . ?
C30A C34A C35A 111.2(3) . . ?
C30A C34A C36A 110.6(3) . . ?
C35A C34A C36A 110.4(3) . . ?
C38A C37A Si1A 109.6(3) . . ?
C37A C38A C39A 121.7(4) . . ?
C37A C38A C1A 115.3(3) . . ?
C39A C38A C1A 122.9(3) . . ?
C44A C39A C40A 118.4(3) . . ?
C44A C39A C38A 117.6(3) . . ?
C40A C39A C38A 123.9(4) . . ?
C41A C40A C39A 120.0(4) . . ?
C42A C41A C40A 121.2(3) . . ?
C41A C42A C43A 119.6(3) . . ?
C42A C43A C44A 119.0(4) . . ?
C39A C44A C43A 121.8(3) . . ?
C46A C45A Si1A 68.9(2) . . ?
C45A C46A C47A 134.6(3) . . ?
C45A C46A Si1A 66.6(2) . . ?
C47A C46A Si1A 158.7(3) . . ?
C48A C47A C52A 117.9(3) . . ?
C48A C47A C46A 121.3(3) . . ?
C52A C47A C46A 120.9(4) . . ?
C49A C48A C47A 120.9(4) . . ?
C48A C49A C50A 121.3(4) . . ?
C49A C50A C51A 119.0(4) . . ?
C52A C51A C50A 120.3(4) . . ?
C51A C52A C47A 120.6(4) . . ?
N1B Si1B C45B 128.50(16) . . ?
N1B Si1B C46B 128.28(16) . . ?
C45B Si1B C46B 43.97(16) . . ?
N1B Si1B C37B 93.07(16) . . ?
C45B Si1B C37B 133.1(2) . . ?
C46B Si1B C37B 128.29(17) . . ?
C13B N1B C1B 125.0(3) . . ?
C13B N1B Si1B 123.6(2) . . ?
C1B N1B Si1B 111.1(2) . . ?
C2B N2B C25B 118.2(3) . . ?
N1B C1B C5B 112.6(2) . . ?
N1B C1B C38B 104.8(3) . . ?
C5B C1B C38B 104.6(3) . . ?
N1B C1B C2B 117.5(3) . . ?
C5B C1B C2B 101.7(3) . . ?
C38B C1B C2B 115.3(3) . . ?
N2B C2B C3B 129.6(3) . . ?
N2B C2B C1B 122.0(3) . . ?
C3B C2B C1B 108.4(3) . . ?
C12B C3B C4B 118.2(3) . . ?
C12B C3B C2B 134.6(3) . . ?
C4B C3B C2B 107.2(3) . . ?
C5B C4B C9B 122.6(3) . . ?
C5B C4B C3B 113.1(3) . . ?
C9B C4B C3B 124.3(3) . . ?
C6B C5B C4B 119.6(3) . . ?
C6B C5B C1B 130.7(4) . . ?
C4B C5B C1B 109.5(3) . . ?
C5B C6B C7B 118.5(4) . . ?
C8B C7B C6B 122.3(4) . . ?
C7B C8B C9B 120.6(4) . . ?
C4B C9B C8B 116.4(4) . . ?
C4B C9B C10B 115.3(3) . . ?
C8B C9B C10B 128.3(4) . . ?
C11B C10B C9B 120.9(4) . . ?
C10B C11B C12B 122.9(4) . . ?
C3B C12B C11B 118.5(4) . . ?
C14B C13B C18B 120.8(3) . . ?
C14B C13B N1B 120.5(3) . . ?
C18B C13B N1B 118.3(3) . . ?
C15B C14B C13B 118.6(3) . . ?
C15B C14B C19B 118.6(3) . . ?
C13B C14B C19B 122.6(3) . . ?
C16B C15B C14B 121.4(4) . . ?
C15B C16B C17B 119.7(3) . . ?
C16B C17B C18B 121.9(3) . . ?
C17B C18B C13B 117.5(3) . . ?
C17B C18B C22B 118.5(3) . . ?
C13B C18B C22B 123.9(3) . . ?
C20B C19B C14B 111.5(3) . . ?
C20B C19B C21B 111.4(3) . . ?
C14B C19B C21B 111.0(3) . . ?
C18B C22B C23B 110.6(3) . . ?
C18B C22B C24B 112.6(3) . . ?
C23B C22B C24B 109.2(3) . . ?
C30B C25B C26B 120.5(3) . . ?
C30B C25B N2B 120.5(3) . . ?
C26B C25B N2B 119.0(3) . . ?
C27B C26B C25B 118.5(3) . . ?
C27B C26B C31B 120.6(3) . . ?
C25B C26B C31B 120.8(3) . . ?
C26B C27B C28B 121.3(3) . . ?
C29B C28B C27B 118.7(4) . . ?
C28B C29B C30B 122.2(4) . . ?
C25B C30B C29B 118.4(3) . . ?
C25B C30B C34B 122.1(3) . . ?
C29B C30B C34B 119.5(3) . . ?
C26B C31B C33B 113.3(4) . . ?
C26B C31B C32B 108.7(3) . . ?
C33B C31B C32B 109.6(4) . . ?
C36B C34B C30B 111.6(3) . . ?
C36B C34B C35B 111.7(3) . . ?
C30B C34B C35B 110.6(3) . . ?
C38B C37B Si1B 109.7(3) . . ?
C37B C38B C39B 121.9(3) . . ?
C37B C38B C1B 115.4(3) . . ?
C39B C38B C1B 122.5(3) . . ?
C44B C39B C40B 119.1(3) . . ?
C44B C39B C38B 117.2(3) . . ?
C40B C39B C38B 123.5(3) . . ?
C39B C40B C41B 119.1(4) . . ?
C42B C41B C40B 121.4(4) . . ?
C41B C42B C43B 119.4(3) . . ?
C42B C43B C44B 119.8(4) . . ?
C39B C44B C43B 121.3(3) . . ?
C46B C45B Si1B 69.3(2) . . ?
C45B C46B C47B 134.6(4) . . ?
C45B C46B Si1B 66.8(2) . . ?
C47B C46B Si1B 158.7(3) . . ?
C48B C47B C52B 119.0(4) . . ?
C48B C47B C46B 119.5(4) . . ?
C52B C47B C46B 121.5(4) . . ?
C47B C48B C49B 120.2(4) . . ?
C50B C49B C48B 120.0(4) . . ?
C51B C50B C49B 120.1(4) . . ?
C50B C51B C52B 120.3(4) . . ?
C51B C52B C47B 120.5(4) . . ?
C2S C1S C6S 120.0 . . ?
C1S C2S C3S 120.0 . . ?
C4S C3S C2S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C9S C8S C13S 120.0 . . ?
C9S C8S C7S 110.9(9) . . ?
C13S C8S C7S 129.0(9) . . ?
C10S C9S C8S 120.0 . . ?
C9S C10S C11S 120.0 . . ?
C12S C11S C10S 120.0 . . ?
C13S C12S C11S 120.0 . . ?
C12S C13S C8S 120.0 . . ?

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
C45A Si1A N1A C13A -0.4(4) . . . . ?
C46A Si1A N1A C13A -57.7(3) . . . . ?
C37A Si1A N1A C13A 154.8(3) . . . . ?
C45A Si1A N1A C1A -175.8(2) . . . . ?
C46A Si1A N1A C1A 126.9(2) . . . . ?
C37A Si1A N1A C1A -20.6(2) . . . . ?
C13A N1A C1A C5A 96.5(4) . . . . ?
Si1A N1A C1A C5A -88.2(3) . . . . ?
C13A N1A C1A C38A -148.6(3) . . . . ?
Si1A N1A C1A C38A 26.6(3) . . . . ?
C13A N1A C1A C2A -20.4(5) . . . . ?
Si1A N1A C1A C2A 154.9(2) . . . . ?
C25A N2A C2A C3A 0.0(5) . . . . ?
C25A N2A C2A C1A -179.2(3) . . . . ?
N1A C1A C2A N2A -53.0(4) . . . . ?
C5A C1A C2A N2A -175.9(3) . . . . ?
C38A C1A C2A N2A 70.1(4) . . . . ?
N1A C1A C2A C3A 127.7(3) . . . . ?
C5A C1A C2A C3A 4.7(3) . . . . ?
C38A C1A C2A C3A -109.2(3) . . . . ?
N2A C2A C3A C12A -4.0(7) . . . . ?
C1A C2A C3A C12A 175.2(4) . . . . ?
N2A C2A C3A C4A 176.8(3) . . . . ?
C1A C2A C3A C4A -4.0(4) . . . . ?
C12A C3A C4A C9A 0.6(5) . . . . ?
C2A C3A C4A C9A 180.0(3) . . . . ?
C12A C3A C4A C5A -177.9(3) . . . . ?
C2A C3A C4A C5A 1.4(4) . . . . ?
C9A C4A C5A C6A -0.7(5) . . . . ?
C3A C4A C5A C6A 177.8(3) . . . . ?
C9A C4A C5A C1A -176.8(3) . . . . ?
C3A C4A C5A C1A 1.8(4) . . . . ?
N1A C1A C5A C6A 55.4(5) . . . . ?
C38A C1A C5A C6A -58.7(4) . . . . ?
C2A C1A C5A C6A -179.3(4) . . . . ?
N1A C1A C5A C4A -129.2(3) . . . . ?
C38A C1A C5A C4A 116.6(3) . . . . ?
C2A C1A C5A C4A -4.0(3) . . . . ?
C4A C5A C6A C7A 3.0(5) . . . . ?
C1A C5A C6A C7A 178.0(3) . . . . ?
C5A C6A C7A C8A -2.8(6) . . . . ?
C6A C7A C8A C9A 0.2(6) . . . . ?
C5A C4A C9A C8A -1.8(5) . . . . ?
C3A C4A C9A C8A 179.9(3) . . . . ?
C5A C4A C9A C10A 177.1(3) . . . . ?
C3A C4A C9A C10A -1.3(5) . . . . ?
C7A C8A C9A C4A 2.0(5) . . . . ?
C7A C8A C9A C10A -176.7(4) . . . . ?
C4A C9A C10A C11A 1.1(6) . . . . ?
C8A C9A C10A C11A 179.9(4) . . . . ?
C9A C10A C11A C12A -0.4(7) . . . . ?
C4A C3A C12A C11A 0.2(6) . . . . ?
C2A C3A C12A C11A -179.0(4) . . . . ?
C10A C11A C12A C3A -0.3(7) . . . . ?
C1A N1A C13A C14A -87.9(4) . . . . ?
Si1A N1A C13A C14A 97.4(3) . . . . ?
C1A N1A C13A C18A 99.1(4) . . . . ?
Si1A N1A C13A C18A -75.6(4) . . . . ?
C18A C13A C14A C15A -3.8(5) . . . . ?
N1A C13A C14A C15A -176.6(3) . . . . ?
C18A C13A C14A C19A 172.9(3) . . . . ?
N1A C13A C14A C19A 0.1(5) . . . . ?
C13A C14A C15A C16A 3.4(6) . . . . ?
C19A C14A C15A C16A -173.4(3) . . . . ?
C14A C15A C16A C17A -0.8(6) . . . . ?
C15A C16A C17A C18A -1.4(6) . . . . ?
C16A C17A C18A C13A 1.0(5) . . . . ?
C16A C17A C18A C22A 179.7(3) . . . . ?
C14A C13A C18A C17A 1.6(5) . . . . ?
N1A C13A C18A C17A 174.6(3) . . . . ?
C14A C13A C18A C22A -177.0(3) . . . . ?
N1A C13A C18A C22A -4.0(5) . . . . ?
C15A C14A C19A C21A -69.3(4) . . . . ?
C13A C14A C19A C21A 114.0(4) . . . . ?
C15A C14A C19A C20A 54.7(5) . . . . ?
C13A C14A C19A C20A -122.0(4) . . . . ?
C17A C18A C22A C24A 53.6(4) . . . . ?
C13A C18A C22A C24A -127.8(3) . . . . ?
C17A C18A C22A C23A -68.6(4) . . . . ?
C13A C18A C22A C23A 110.0(4) . . . . ?
C2A N2A C25A C30A -92.6(4) . . . . ?
C2A N2A C25A C26A 88.9(4) . . . . ?
C30A C25A C26A C27A 4.5(5) . . . . ?
N2A C25A C26A C27A -177.0(3) . . . . ?
C30A C25A C26A C31A -173.3(3) . . . . ?
N2A C25A C26A C31A 5.2(5) . . . . ?
C25A C26A C27A C28A -0.1(5) . . . . ?
C31A C26A C27A C28A 177.8(3) . . . . ?
C26A C27A C28A C29A -2.8(6) . . . . ?
C27A C28A C29A C30A 1.3(5) . . . . ?
C28A C29A C30A C25A 3.0(5) . . . . ?
C28A C29A C30A C34A -177.3(3) . . . . ?
C26A C25A C30A C29A -5.9(5) . . . . ?
N2A C25A C30A C29A 175.6(3) . . . . ?
C26A C25A C30A C34A 174.4(3) . . . . ?
N2A C25A C30A C34A -4.1(5) . . . . ?
C27A C26A C31A C32A -91.8(4) . . . . ?
C25A C26A C31A C32A 86.0(4) . . . . ?
C27A C26A C31A C33A 35.4(5) . . . . ?
C25A C26A C31A C33A -146.8(3) . . . . ?
C29A C30A C34A C35A 53.7(5) . . . . ?
C25A C30A C34A C35A -126.6(4) . . . . ?
C29A C30A C34A C36A -69.4(4) . . . . ?
C25A C30A C34A C36A 110.3(4) . . . . ?
N1A Si1A C37A C38A 7.3(3) . . . . ?
C45A Si1A C37A C38A 160.5(3) . . . . ?
C46A Si1A C37A C38A -139.7(3) . . . . ?
Si1A C37A C38A C39A -176.1(2) . . . . ?
Si1A C37A C38A C1A 8.0(4) . . . . ?
N1A C1A C38A C37A -22.2(4) . . . . ?
C5A C1A C38A C37A 97.4(3) . . . . ?
C2A C1A C38A C37A -151.2(3) . . . . ?
N1A C1A C38A C39A 161.9(3) . . . . ?
C5A C1A C38A C39A -78.5(4) . . . . ?
C2A C1A C38A C39A 32.9(4) . . . . ?
C37A C38A C39A C44A 58.3(5) . . . . ?
C1A C38A C39A C44A -126.2(4) . . . . ?
C37A C38A C39A C40A -117.8(5) . . . . ?
C1A C38A C39A C40A 57.7(5) . . . . ?
C44A C39A C40A C41A -0.9(6) . . . . ?
C38A C39A C40A C41A 175.2(4) . . . . ?
C39A C40A C41A C42A 0.7(6) . . . . ?
C40A C41A C42A C43A 0.0(6) . . . . ?
C41A C42A C43A C44A -0.5(6) . . . . ?
C40A C39A C44A C43A 0.3(6) . . . . ?
C38A C39A C44A C43A -176.0(4) . . . . ?
C42A C43A C44A C39A 0.4(6) . . . . ?
N1A Si1A C45A C46A -108.6(3) . . . . ?
C37A Si1A C45A C46A 106.2(3) . . . . ?
Si1A C45A C46A C47A -179.7(5) . . . . ?
N1A Si1A C46A C45A 108.5(3) . . . . ?
C37A Si1A C46A C45A -115.1(3) . . . . ?
N1A Si1A C46A C47A -72.1(9) . . . . ?
C45A Si1A C46A C47A 179.4(10) . . . . ?
C37A Si1A C46A C47A 64.3(9) . . . . ?
C45A C46A C47A C48A -159.9(5) . . . . ?
Si1A C46A C47A C48A 20.9(11) . . . . ?
C45A C46A C47A C52A 20.0(7) . . . . ?
Si1A C46A C47A C52A -159.3(7) . . . . ?
C52A C47A C48A C49A -1.3(6) . . . . ?
C46A C47A C48A C49A 178.6(4) . . . . ?
C47A C48A C49A C50A 0.4(8) . . . . ?
C48A C49A C50A C51A 0.2(8) . . . . ?
C49A C50A C51A C52A 0.0(7) . . . . ?
C50A C51A C52A C47A -0.9(7) . . . . ?
C48A C47A C52A C51A 1.5(6) . . . . ?
C46A C47A C52A C51A -178.4(4) . . . . ?
C45B Si1B N1B C13B -1.9(4) . . . . ?
C46B Si1B N1B C13B -58.9(3) . . . . ?
C37B Si1B N1B C13B 154.7(3) . . . . ?
C45B Si1B N1B C1B -176.7(2) . . . . ?
C46B Si1B N1B C1B 126.3(2) . . . . ?
C37B Si1B N1B C1B -20.1(2) . . . . ?
C13B N1B C1B C5B 97.7(4) . . . . ?
Si1B N1B C1B C5B -87.6(3) . . . . ?
C13B N1B C1B C38B -149.3(3) . . . . ?
Si1B N1B C1B C38B 25.4(3) . . . . ?
C13B N1B C1B C2B -19.9(4) . . . . ?
Si1B N1B C1B C2B 154.8(2) . . . . ?
C25B N2B C2B C3B -0.3(5) . . . . ?
C25B N2B C2B C1B -178.7(3) . . . . ?
N1B C1B C2B N2B -54.4(4) . . . . ?
C5B C1B C2B N2B -177.7(3) . . . . ?
C38B C1B C2B N2B 69.8(4) . . . . ?
N1B C1B C2B C3B 126.9(3) . . . . ?
C5B C1B C2B C3B 3.6(3) . . . . ?
C38B C1B C2B C3B -108.9(3) . . . . ?
N2B C2B C3B C12B -1.8(7) . . . . ?
C1B C2B C3B C12B 176.8(4) . . . . ?
N2B C2B C3B C4B 178.4(3) . . . . ?
C1B C2B C3B C4B -3.0(3) . . . . ?
C12B C3B C4B C5B -178.8(3) . . . . ?
C2B C3B C4B C5B 1.1(4) . . . . ?
C12B C3B C4B C9B -0.3(5) . . . . ?
C2B C3B C4B C9B 179.5(3) . . . . ?
C9B C4B C5B C6B -0.8(5) . . . . ?
C3B C4B C5B C6B 177.7(3) . . . . ?
C9B C4B C5B C1B -177.2(3) . . . . ?
C3B C4B C5B C1B 1.3(4) . . . . ?
N1B C1B C5B C6B 54.6(5) . . . . ?
C38B C1B C5B C6B -58.5(4) . . . . ?
C2B C1B C5B C6B -178.8(3) . . . . ?
N1B C1B C5B C4B -129.5(3) . . . . ?
C38B C1B C5B C4B 117.3(3) . . . . ?
C2B C1B C5B C4B -3.0(3) . . . . ?
C4B C5B C6B C7B 2.0(5) . . . . ?
C1B C5B C6B C7B 177.5(3) . . . . ?
C5B C6B C7B C8B -1.1(5) . . . . ?
C6B C7B C8B C9B -1.1(6) . . . . ?
C5B C4B C9B C8B -1.3(5) . . . . ?
C3B C4B C9B C8B -179.7(3) . . . . ?
C5B C4B C9B C10B 177.6(3) . . . . ?
C3B C4B C9B C10B -0.7(5) . . . . ?
C7B C8B C9B C4B 2.3(5) . . . . ?
C7B C8B C9B C10B -176.5(4) . . . . ?
C4B C9B C10B C11B 1.5(6) . . . . ?
C8B C9B C10B C11B -179.7(4) . . . . ?
C9B C10B C11B C12B -1.3(6) . . . . ?
C4B C3B C12B C11B 0.6(5) . . . . ?
C2B C3B C12B C11B -179.2(4) . . . . ?
C10B C11B C12B C3B 0.2(6) . . . . ?
C1B N1B C13B C14B -86.9(4) . . . . ?
Si1B N1B C13B C14B 99.0(4) . . . . ?
C1B N1B C13B C18B 99.8(4) . . . . ?
Si1B N1B C13B C18B -74.3(4) . . . . ?
C18B C13B C14B C15B -3.7(5) . . . . ?
N1B C13B C14B C15B -176.8(3) . . . . ?
C18B C13B C14B C19B 171.6(3) . . . . ?
N1B C13B C14B C19B -1.5(5) . . . . ?
C13B C14B C15B C16B 3.1(6) . . . . ?
C19B C14B C15B C16B -172.4(3) . . . . ?
C14B C15B C16B C17B -0.3(6) . . . . ?
C15B C16B C17B C18B -1.9(6) . . . . ?
C16B C17B C18B C13B 1.2(5) . . . . ?
C16B C17B C18B C22B 179.7(3) . . . . ?
C14B C13B C18B C17B 1.6(5) . . . . ?
N1B C13B C18B C17B 174.9(3) . . . . ?
C14B C13B C18B C22B -176.8(3) . . . . ?
N1B C13B C18B C22B -3.5(5) . . . . ?
C15B C14B C19B C20B 55.7(5) . . . . ?
C13B C14B C19B C20B -119.6(4) . . . . ?
C15B C14B C19B C21B -69.2(4) . . . . ?
C13B C14B C19B C21B 115.6(4) . . . . ?
C17B C18B C22B C23B -67.1(4) . . . . ?
C13B C18B C22B C23B 111.3(4) . . . . ?
C17B C18B C22B C24B 55.3(4) . . . . ?
C13B C18B C22B C24B -126.3(3) . . . . ?
C2B N2B C25B C30B -93.9(4) . . . . ?
C2B N2B C25B C26B 88.0(4) . . . . ?
C30B C25B C26B C27B 5.4(5) . . . . ?
N2B C25B C26B C27B -176.6(3) . . . . ?
C30B C25B C26B C31B -172.5(3) . . . . ?
N2B C25B C26B C31B 5.5(5) . . . . ?
C25B C26B C27B C28B -0.1(5) . . . . ?
C31B C26B C27B C28B 177.9(3) . . . . ?
C26B C27B C28B C29B -4.2(6) . . . . ?
C27B C28B C29B C30B 3.2(6) . . . . ?
C26B C25B C30B C29B -6.3(5) . . . . ?
N2B C25B C30B C29B 175.7(3) . . . . ?
C26B C25B C30B C34B 174.6(3) . . . . ?
N2B C25B C30B C34B -3.4(5) . . . . ?
C28B C29B C30B C25B 1.9(5) . . . . ?
C28B C29B C30B C34B -179.0(3) . . . . ?
C27B C26B C31B C33B 29.1(5) . . . . ?
C25B C26B C31B C33B -153.0(3) . . . . ?
C27B C26B C31B C32B -93.0(4) . . . . ?
C25B C26B C31B C32B 84.9(4) . . . . ?
C25B C30B C34B C36B 110.0(4) . . . . ?
C29B C30B C34B C36B -69.1(4) . . . . ?
C25B C30B C34B C35B -125.1(4) . . . . ?
C29B C30B C34B C35B 55.9(5) . . . . ?
N1B Si1B C37B C38B 7.7(3) . . . . ?
C45B Si1B C37B C38B 162.4(3) . . . . ?
C46B Si1B C37B C38B -138.7(3) . . . . ?
Si1B C37B C38B C39B -177.4(2) . . . . ?
Si1B C37B C38B C1B 6.8(4) . . . . ?
N1B C1B C38B C37B -20.5(4) . . . . ?
C5B C1B C38B C37B 98.1(3) . . . . ?
C2B C1B C38B C37B -151.2(3) . . . . ?
N1B C1B C38B C39B 163.6(3) . . . . ?
C5B C1B C38B C39B -77.8(4) . . . . ?
C2B C1B C38B C39B 33.0(4) . . . . ?
C37B C38B C39B C44B 57.2(5) . . . . ?
C1B C38B C39B C44B -127.2(4) . . . . ?
C37B C38B C39B C40B -117.7(5) . . . . ?
C1B C38B C39B C40B 57.9(5) . . . . ?
C44B C39B C40B C41B 0.1(6) . . . . ?
C38B C39B C40B C41B 174.9(4) . . . . ?
C39B C40B C41B C42B 0.5(6) . . . . ?
C40B C41B C42B C43B -0.9(6) . . . . ?
C41B C42B C43B C44B 0.5(6) . . . . ?
C40B C39B C44B C43B -0.5(6) . . . . ?
C38B C39B C44B C43B -175.6(3) . . . . ?
C42B C43B C44B C39B 0.2(6) . . . . ?
N1B Si1B C45B C46B -108.4(3) . . . . ?
C37B Si1B C45B C46B 104.6(3) . . . . ?
Si1B C45B C46B C47B 179.6(5) . . . . ?
N1B Si1B C46B C45B 108.9(3) . . . . ?
C37B Si1B C46B C45B -115.8(3) . . . . ?
N1B Si1B C46B C47B -70.4(8) . . . . ?
C45B Si1B C46B C47B -179.3(10) . . . . ?
C37B Si1B C46B C47B 64.9(9) . . . . ?
C45B C46B C47B C48B -159.0(5) . . . . ?
Si1B C46B C47B C48B 20.1(10) . . . . ?
C45B C46B C47B C52B 20.5(7) . . . . ?
Si1B C46B C47B C52B -160.4(7) . . . . ?
C52B C47B C48B C49B -1.5(6) . . . . ?
C46B C47B C48B C49B 178.0(4) . . . . ?
C47B C48B C49B C50B 1.8(7) . . . . ?
C48B C49B C50B C51B -0.7(7) . . . . ?
C49B C50B C51B C52B -0.7(7) . . . . ?
C50B C51B C52B C47B 1.0(7) . . . . ?
C48B C47B C52B C51B 0.0(6) . . . . ?
C46B C47B C52B C51B -179.4(4) . . . . ?
C6S C1S C2S C3S 0.0 . . . . ?
C1S C2S C3S C4S 0.0 . . . . ?
C2S C3S C4S C5S 0.0 . . . . ?
C3S C4S C5S C6S 0.0 . . . . ?
C4S C5S C6S C1S 0.0 . . . . ?
C2S C1S C6S C5S 0.0 . . . . ?
C13S C8S C9S C10S 0.0 . . . . ?
C7S C8S C9S C10S -177.7(13) . . . . ?
C8S C9S C10S C11S 0.0 . . . . ?
C9S C10S C11S C12S 0.0 . . . . ?
C10S C11S C12S C13S 0.0 . . . . ?
C11S C12S C13S C8S 0.0 . . . . ?
C9S C8S C13S C12S 0.0 . . . . ?
C7S C8S C13S C12S 177.2(15) . . . . ?

_refine_diff_density_max         0.715
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_sesibiancnphf
_database_code_depnum_ccdc_archive 'CCDC 2395003'
loop_
_audit_author_name
_audit_author_address
'Evgeny Baranov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2024-10-31 deposited with the CCDC.	2025-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'0.96(C79 H84 F1 N5 Se1 Si2), 0.04(C72 H80 N4 Se2 Si2), 2(C7 H8)'
_chemical_formula_sum            'C92.72 H99.84 F0.96 N4.96 Se1.04 Si2'
_chemical_formula_weight         1440.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.8470(4)
_cell_length_b                   31.9750(6)
_cell_length_c                   19.4524(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.547(3)
_cell_angle_gamma                90
_cell_volume                     7799.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18486
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      28.05

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_F_000             3052
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.583
_shelx_estimated_absorpt_T_min   0.751
_shelx_estimated_absorpt_T_max   0.928
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.391
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'CAP 43.121a'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku OD Xcalibur E'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            154942
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_av_R_equivalents  0.0976
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.064
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17208
_reflns_number_gt                13242
_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       'CAP 43.121a'
_computing_cell_refinement       'CAP 43.121a'
_computing_data_reduction        'CAP 43.121a'
_computing_structure_solution    'SHELXT 2018/2'
_computing_structure_refinement  'SHELXL 2018/3'
_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)+(0.0230P)²+15.6000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17208
_refine_ls_number_parameters     1028
_refine_ls_number_restraints     1162
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0599
_refine_ls_wR_factor_ref         0.1207
_refine_ls_wR_factor_gt          0.1107
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.071
_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
Se1 Se 0.68513(2) 0.21023(2) 0.27554(2) 0.01406(7) Uani 1 1 d D . . . .
Si1 Si 0.72853(6) 0.26078(2) 0.36203(4) 0.01114(15) Uani 1 1 d D . . . .
Si2 Si 0.75865(6) 0.16977(2) 0.36855(4) 0.01156(15) Uani 1 1 d D . . . .
N1 N 0.62277(18) 0.29296(7) 0.37002(12) 0.0119(4) Uani 1 1 d . . . . .
N2 N 0.80605(18) 0.30212(6) 0.34361(12) 0.0121(5) Uani 1 1 d . . . . .
N3 N 0.86465(18) 0.13686(7) 0.36155(12) 0.0125(5) Uani 1 1 d . . . . .
N4 N 0.67977(18) 0.12945(7) 0.38980(12) 0.0136(5) Uani 1 1 d . . . . .
C1 C 0.6431(2) 0.33313(8) 0.34564(14) 0.0139(5) Uani 1 1 d . . . . .
C2 C 0.7406(2) 0.33771(8) 0.33065(14) 0.0131(5) Uani 1 1 d . . . . .
C3 C 0.7507(2) 0.37951(8) 0.30219(14) 0.0143(6) Uani 1 1 d . . . . .
C4 C 0.6506(2) 0.39862(8) 0.30138(14) 0.0148(6) Uani 1 1 d . . . . .
C5 C 0.5805(2) 0.37129(8) 0.32806(14) 0.0145(6) Uani 1 1 d . . . . .
C6 C 0.4800(2) 0.38538(9) 0.32925(16) 0.0196(6) Uani 1 1 d . . . . .
H6A H 0.431895 0.368334 0.347611 0.023 Uiso 1 1 calc R U . . .
C7 C 0.4492(3) 0.42605(9) 0.30241(16) 0.0226(7) Uani 1 1 d . . . . .
H7A H 0.379415 0.435748 0.302751 0.027 Uiso 1 1 calc R U . . .
C8 C 0.5169(3) 0.45171(9) 0.27608(16) 0.0222(7) Uani 1 1 d . . . . .
H8A H 0.493012 0.478516 0.258254 0.027 Uiso 1 1 calc R U . . .
C9 C 0.6226(2) 0.43852(8) 0.27523(15) 0.0173(6) Uani 1 1 d . . . . .
C10 C 0.7020(3) 0.46097(9) 0.24918(16) 0.0223(6) Uani 1 1 d . . . . .
H10A H 0.687073 0.488254 0.230281 0.027 Uiso 1 1 calc R U . . .
C11 C 0.7997(3) 0.44323(9) 0.25139(17) 0.0230(7) Uani 1 1 d . . . . .
H11A H 0.851765 0.458913 0.234484 0.028 Uiso 1 1 calc R U . . .
C12 C 0.8264(2) 0.40222(9) 0.27800(16) 0.0200(6) Uani 1 1 d . . . . .
H12A H 0.894954 0.390798 0.279022 0.024 Uiso 1 1 calc R U . . .
C13 C 0.5350(2) 0.28914(8) 0.40484(14) 0.0134(5) Uani 1 1 d . . . . .
C14 C 0.5497(2) 0.30321(8) 0.47469(15) 0.0166(6) Uani 1 1 d . . . . .
C15 C 0.4613(2) 0.30251(9) 0.50612(16) 0.0198(6) Uani 1 1 d . . . . .
H15A H 0.469131 0.311847 0.553325 0.024 Uiso 1 1 calc R U . . .
C16 C 0.3631(2) 0.28849(9) 0.46973(16) 0.0218(6) Uani 1 1 d . . . . .
H16A H 0.304206 0.288146 0.491996 0.026 Uiso 1 1 calc R U . . .
C17 C 0.3504(2) 0.27498(9) 0.40105(16) 0.0204(6) Uani 1 1 d . . . . .
H17A H 0.282476 0.265376 0.376515 0.025 Uiso 1 1 calc R U . . .
C18 C 0.4355(2) 0.27514(8) 0.36685(15) 0.0152(6) Uani 1 1 d . . . . .
C19 C 0.6559(2) 0.31958(10) 0.51637(16) 0.0225(6) Uani 1 1 d . . . . .
H19A H 0.709189 0.316628 0.486072 0.027 Uiso 1 1 calc R U . . .
C20 C 0.6479(3) 0.36622(10) 0.53314(19) 0.0319(8) Uani 1 1 d . . . . .
H20A H 0.626516 0.381991 0.489129 0.048 Uiso 1 1 calc R U . . .
H20B H 0.717388 0.376285 0.559162 0.048 Uiso 1 1 calc R U . . .
H20C H 0.594693 0.370164 0.561825 0.048 Uiso 1 1 calc R U . . .
C21 C 0.6968(3) 0.29447(11) 0.58362(17) 0.0315(8) Uani 1 1 d . . . . .
H21A H 0.705646 0.265136 0.571491 0.047 Uiso 1 1 calc R U . . .
H21B H 0.645318 0.296363 0.614032 0.047 Uiso 1 1 calc R U . . .
H21C H 0.765541 0.305816 0.608476 0.047 Uiso 1 1 calc R U . . .
C22 C 0.4177(2) 0.26068(9) 0.29088(15) 0.0171(6) Uani 1 1 d . . . . .
H22A H 0.484964 0.265822 0.274260 0.020 Uiso 1 1 calc R U . . .
C23 C 0.3276(2) 0.28471(10) 0.24218(16) 0.0254(7) Uani 1 1 d . . . . .
H23A H 0.342788 0.314762 0.246066 0.038 Uiso 1 1 calc R U . . .
H23B H 0.260009 0.279038 0.255921 0.038 Uiso 1 1 calc R U . . .
H23C H 0.322587 0.275700 0.193410 0.038 Uiso 1 1 calc R U . . .
C24 C 0.3937(2) 0.21377(9) 0.28436(18) 0.0249(7) Uani 1 1 d . . . . .
H24A H 0.452480 0.198212 0.313975 0.037 Uiso 1 1 calc R U . . .
H24B H 0.385886 0.205131 0.235169 0.037 Uiso 1 1 calc R U . . .
H24C H 0.327437 0.207951 0.299769 0.037 Uiso 1 1 calc R U . . .
C25 C 0.9139(2) 0.30757(8) 0.33497(15) 0.0145(6) Uani 1 1 d . . . . .
C26 C 0.9363(2) 0.30278(9) 0.26779(16) 0.0176(6) Uani 1 1 d . . . . .
C27 C 1.0369(2) 0.31492(9) 0.25846(18) 0.0240(7) Uani 1 1 d . . . . .
H27A H 1.053985 0.311754 0.213606 0.029 Uiso 1 1 calc R U . . .
C28 C 1.1115(3) 0.33139(10) 0.31343(19) 0.0275(7) Uani 1 1 d . . . . .
H28A H 1.178400 0.340591 0.305740 0.033 Uiso 1 1 calc R U . . .
C29 C 1.0898(2) 0.33462(9) 0.37977(18) 0.0244(7) Uani 1 1 d . . . . .
H29A H 1.143262 0.345104 0.417438 0.029 Uiso 1 1 calc R U . . .
C30 C 0.9914(2) 0.32288(8) 0.39276(16) 0.0179(6) Uani 1 1 d . . . . .
C31 C 0.8546(3) 0.28693(10) 0.20489(15) 0.0222(6) Uani 1 1 d . . . . .
H31A H 0.789527 0.278840 0.222151 0.027 Uiso 1 1 calc R U . . .
C32 C 0.8214(3) 0.32079(11) 0.14889(17) 0.0311(8) Uani 1 1 d . . . . .
H32A H 0.783672 0.343165 0.167804 0.047 Uiso 1 1 calc R U . . .
H32B H 0.774357 0.308603 0.107269 0.047 Uiso 1 1 calc R U . . .
H32C H 0.885069 0.332297 0.135701 0.047 Uiso 1 1 calc R U . . .
C33 C 0.8946(3) 0.24762(10) 0.17349(18) 0.0324(8) Uani 1 1 d . . . . .
H33A H 0.914846 0.226433 0.210383 0.049 Uiso 1 1 calc R U . . .
H33B H 0.956678 0.254749 0.154138 0.049 Uiso 1 1 calc R U . . .
H33C H 0.837804 0.236558 0.135890 0.049 Uiso 1 1 calc R U . . .
C34 C 0.9686(2) 0.32790(9) 0.46557(16) 0.0224(6) Uani 1 1 d . . . . .
H34A H 0.917140 0.305534 0.472013 0.027 Uiso 1 1 calc R U . . .
C35 C 0.9168(3) 0.37053(11) 0.47367(18) 0.0318(8) Uani 1 1 d . . . . .
H35A H 0.847907 0.372377 0.440219 0.048 Uiso 1 1 calc R U . . .
H35B H 0.963628 0.392999 0.464162 0.048 Uiso 1 1 calc R U . . .
H35C H 0.905974 0.373345 0.521792 0.048 Uiso 1 1 calc R U . . .
C36 C 1.0683(3) 0.32345(10) 0.52443(18) 0.0302(8) Uani 1 1 d . . . . .
H36A H 1.105568 0.297530 0.517706 0.045 Uiso 1 1 calc R U . . .
H36B H 1.047650 0.322590 0.570037 0.045 Uiso 1 1 calc R U . . .
H36C H 1.115594 0.347361 0.523290 0.045 Uiso 1 1 calc R U . . .
C37 C 0.8396(2) 0.09635(8) 0.38160(14) 0.0132(5) Uani 1 1 d . . . . .
C38 C 0.7414(2) 0.09259(8) 0.39694(15) 0.0146(6) Uani 1 1 d . . . . .
C39 C 0.7257(2) 0.05004(9) 0.42066(15) 0.0175(6) Uani 1 1 d . . . . .
C40 C 0.8216(2) 0.02889(8) 0.41608(15) 0.0166(6) Uani 1 1 d . . . . .
C41 C 0.8956(2) 0.05601(8) 0.39290(14) 0.0147(6) Uani 1 1 d . . . . .
C42 C 0.9908(2) 0.03951(9) 0.38542(15) 0.0186(6) Uani 1 1 d . . . . .
H42A H 1.041731 0.056432 0.369605 0.022 Uiso 1 1 calc R U . . .
C43 C 1.0122(3) -0.00357(9) 0.40181(16) 0.0222(7) Uani 1 1 d . . . . .
H43A H 1.078659 -0.014929 0.397095 0.027 Uiso 1 1 calc R U . . .
C44 C 0.9408(3) -0.02914(9) 0.42404(16) 0.0225(7) Uani 1 1 d . . . . .
H44A H 0.958054 -0.057675 0.434286 0.027 Uiso 1 1 calc R U . . .
C45 C 0.8408(3) -0.01318(9) 0.43189(16) 0.0206(6) Uani 1 1 d . . . . .
C46 C 0.7578(3) -0.03531(9) 0.45451(17) 0.0269(7) Uani 1 1 d . . . . .
H46A H 0.766500 -0.064116 0.466294 0.032 Uiso 1 1 calc R U . . .
C47 C 0.6650(3) -0.01506(10) 0.45933(19) 0.0296(8) Uani 1 1 d . . . . .
H47A H 0.610880 -0.030387 0.474663 0.036 Uiso 1 1 calc R U . . .
C48 C 0.6473(3) 0.02798(9) 0.44217(17) 0.0240(7) Uani 1 1 d . . . . .
H48A H 0.582278 0.041141 0.445588 0.029 Uiso 1 1 calc R U . . .
C49 C 0.9493(2) 0.14411(8) 0.32426(15) 0.0134(5) Uani 1 1 d . . . . .
C50 C 1.0423(2) 0.16491(8) 0.35933(15) 0.0151(6) Uani 1 1 d . . . . .
C51 C 1.1221(2) 0.17204(9) 0.32278(16) 0.0216(6) Uani 1 1 d . . . . .
H51A H 1.184866 0.186446 0.345474 0.026 Uiso 1 1 calc R U . . .
C52 C 1.1123(2) 0.15869(10) 0.25422(17) 0.0236(7) Uani 1 1 d . . . . .
H52A H 1.168261 0.163619 0.230298 0.028 Uiso 1 1 calc R U . . .
C53 C 1.0211(2) 0.13818(9) 0.22062(16) 0.0199(6) Uani 1 1 d . . . . .
H53A H 1.014683 0.129148 0.173361 0.024 Uiso 1 1 calc R U . . .
C54 C 0.9377(2) 0.13038(8) 0.25463(15) 0.0149(6) Uani 1 1 d . . . . .
C55 C 1.0588(2) 0.17642(9) 0.43662(15) 0.0170(6) Uani 1 1 d . . . . .
H55A H 0.987028 0.181789 0.446961 0.020 Uiso 1 1 calc R U . . .
C56 C 1.1084(3) 0.13936(9) 0.48176(16) 0.0225(7) Uani 1 1 d . . . . .
H56A H 1.062646 0.114715 0.469796 0.034 Uiso 1 1 calc R U . . .
H56B H 1.115142 0.146152 0.531667 0.034 Uiso 1 1 calc R U . . .
H56C H 1.179051 0.133449 0.472757 0.034 Uiso 1 1 calc R U . . .
C57 C 1.1262(3) 0.21560(9) 0.45667(17) 0.0253(7) Uani 1 1 d . . . . .
H57A H 1.097918 0.238306 0.424109 0.038 Uiso 1 1 calc R U . . .
H57B H 1.200081 0.209776 0.453977 0.038 Uiso 1 1 calc R U . . .
H57C H 1.123867 0.223888 0.504817 0.038 Uiso 1 1 calc R U . . .
C58 C 0.8401(2) 0.10691(9) 0.21490(16) 0.0197(6) Uani 1 1 d . . . . .
H58A H 0.790099 0.103207 0.247333 0.024 Uiso 1 1 calc R U . . .
C59 C 0.8712(3) 0.06352(9) 0.19314(17) 0.0280(7) Uani 1 1 d . . . . .
H59A H 0.910414 0.048552 0.234730 0.042 Uiso 1 1 calc R U . . .
H59B H 0.916396 0.066380 0.158812 0.042 Uiso 1 1 calc R U . . .
H59C H 0.806673 0.047818 0.171949 0.042 Uiso 1 1 calc R U . . .
C60 C 0.7816(3) 0.13117(10) 0.15058(17) 0.0277(7) Uani 1 1 d . . . . .
H60A H 0.760473 0.158607 0.165362 0.042 Uiso 1 1 calc R U . . .
H60B H 0.718004 0.115600 0.127312 0.042 Uiso 1 1 calc R U . . .
H60C H 0.828902 0.134897 0.117706 0.042 Uiso 1 1 calc R U . . .
C61 C 0.5652(2) 0.12475(8) 0.38022(16) 0.0160(6) Uani 1 1 d . . . . .
C62 C 0.5074(2) 0.10675(8) 0.31780(16) 0.0192(6) Uani 1 1 d . . . . .
C63 C 0.4004(3) 0.09785(10) 0.31348(19) 0.0282(7) Uani 1 1 d . . . . .
H63A H 0.359946 0.085439 0.271789 0.034 Uiso 1 1 calc R U . . .
C64 C 0.3515(3) 0.10666(10) 0.3685(2) 0.0316(8) Uani 1 1 d . . . . .
H64A H 0.278709 0.099522 0.365047 0.038 Uiso 1 1 calc R U . . .
C65 C 0.4085(3) 0.12583(10) 0.42845(19) 0.0286(7) Uani 1 1 d . . . . .
H65A H 0.373915 0.132582 0.465481 0.034 Uiso 1 1 calc R U . . .
C66 C 0.5164(2) 0.13549(9) 0.43563(16) 0.0198(6) Uani 1 1 d . . . . .
C67 C 0.5560(2) 0.09708(9) 0.25488(16) 0.0223(6) Uani 1 1 d . . . . .
H67A H 0.628385 0.110210 0.263967 0.027 Uiso 1 1 calc R U . . .
C68 C 0.4913(3) 0.11562(11) 0.18659(18) 0.0319(8) Uani 1 1 d . . . . .
H68A H 0.484320 0.145888 0.192133 0.048 Uiso 1 1 calc R U . . .
H68B H 0.420250 0.102834 0.175614 0.048 Uiso 1 1 calc R U . . .
H68C H 0.527612 0.110050 0.148155 0.048 Uiso 1 1 calc R U . . .
C69 C 0.5707(3) 0.04976(10) 0.24567(19) 0.0337(8) Uani 1 1 d . . . . .
H69A H 0.605520 0.044946 0.206280 0.051 Uiso 1 1 calc R U . . .
H69B H 0.500808 0.036019 0.235935 0.051 Uiso 1 1 calc R U . . .
H69C H 0.614953 0.038205 0.288926 0.051 Uiso 1 1 calc R U . . .
C70 C 0.5769(2) 0.15607(9) 0.50284(16) 0.0221(6) Uani 1 1 d . . . . .
H70A H 0.646545 0.166185 0.494023 0.026 Uiso 1 1 calc R U . . .
C71 C 0.5181(3) 0.19388(10) 0.52359(19) 0.0342(8) Uani 1 1 d . . . . .
H71A H 0.504459 0.214060 0.484754 0.051 Uiso 1 1 calc R U . . .
H71B H 0.561788 0.207044 0.565569 0.051 Uiso 1 1 calc R U . . .
H71C H 0.450119 0.184800 0.533770 0.051 Uiso 1 1 calc R U . . .
C72 C 0.6015(3) 0.12437(11) 0.56296(19) 0.0380(9) Uani 1 1 d . . . . .
H72A H 0.644013 0.101421 0.549974 0.057 Uiso 1 1 calc R U . . .
H72B H 0.534581 0.113238 0.571878 0.057 Uiso 1 1 calc R U . . .
H72C H 0.641617 0.138102 0.605580 0.057 Uiso 1 1 calc R U . . .
C73 C 0.7868(3) 0.21889(10) 0.4274(2) 0.0128(7) Uani 0.96 1 d . . P A 1
N5 N 0.8350(2) 0.22762(7) 0.49176(14) 0.0139(5) Uani 0.96 1 d . . P A 1
C74 C 0.8834(2) 0.19709(9) 0.54104(15) 0.0153(6) Uani 0.96 1 d . . P A 1
C75 C 0.9620(3) 0.21064(10) 0.59796(16) 0.0206(6) Uani 0.96 1 d . . P A 1
F1 F 0.98729(16) 0.25170(6) 0.60323(10) 0.0319(5) Uani 0.96 1 d . . P A 1
C76 C 1.0174(3) 0.18395(11) 0.64906(17) 0.0271(7) Uani 0.96 1 d . . P A 1
H76A H 1.072992 0.194147 0.685696 0.032 Uiso 0.96 1 calc R U P A 1
C77 C 0.9899(3) 0.14197(11) 0.64546(17) 0.0287(8) Uani 0.96 1 d . . P A 1
H77A H 1.025965 0.123078 0.680282 0.034 Uiso 0.96 1 calc R U P A 1
C78 C 0.9101(3) 0.12763(10) 0.59134(17) 0.0247(7) Uani 0.96 1 d . . P A 1
H78A H 0.890226 0.098965 0.589772 0.030 Uiso 0.96 1 calc R U P A 1
C79 C 0.8584(3) 0.15464(9) 0.53918(16) 0.0189(6) Uani 0.96 1 d . . P A 1
H79A H 0.805143 0.144019 0.501532 0.023 Uiso 0.96 1 calc R U P A 1
Se2 Se 0.7942(9) 0.2202(2) 0.4549(4) 0.016(2) Uani 0.04 1 d D U P A 2
C1S C 0.2498(2) 0.00886(8) 0.21012(16) 0.0344(10) Uani 0.872(5) 1 d DG U P B 1
C2S C 0.2583(3) 0.00107(10) 0.28142(16) 0.0454(12) Uani 0.872(5) 1 d DG U P B 1
H2SA H 0.217699 0.017110 0.307328 0.054 Uiso 0.872(5) 1 calc R U P B 1
C3S C 0.3260(3) -0.03017(11) 0.31480(13) 0.0642(16) Uani 0.872(5) 1 d DG U P B
1
H3SA H 0.331760 -0.035493 0.363533 0.077 Uiso 0.872(5) 1 calc R U P B 1
C4S C 0.3853(3) -0.05364(9) 0.27689(18) 0.0641(16) Uani 0.872(5) 1 d DG U P B 1
H4SA H 0.431646 -0.074993 0.299708 0.077 Uiso 0.872(5) 1 calc R U P B 1
C5S C 0.3769(2) -0.04585(9) 0.20559(18) 0.0498(13) Uani 0.872(5) 1 d DG U P B 1
H5SA H 0.417472 -0.061890 0.179679 0.060 Uiso 0.872(5) 1 calc R U P B 1
C6S C 0.3092(2) -0.01461(9) 0.17220(12) 0.0380(11) Uani 0.872(5) 1 d DG U P B 1
H6SA H 0.303411 -0.009287 0.123473 0.046 Uiso 0.872(5) 1 calc R U P B 1
C7S C 0.1744(5) 0.04172(19) 0.1722(4) 0.0568(17) Uani 0.872(5) 1 d D U P B 1
H7SA H 0.159501 0.062177 0.206313 0.085 Uiso 0.872(5) 1 calc R U P B 1
H7SB H 0.107722 0.028420 0.148139 0.085 Uiso 0.872(5) 1 calc R U P B 1
H7SC H 0.207143 0.055907 0.137526 0.085 Uiso 0.872(5) 1 calc R U P B 1
C1* C 0.311(2) -0.0174(8) 0.2809(12) 0.072(8) Uani 0.128(5) 1 d DG U P B 2
C2* C 0.238(2) 0.0088(8) 0.3025(10) 0.059(8) Uani 0.128(5) 1 d DG U P B 2
H2SB H 0.230651 0.008175 0.350007 0.070 Uiso 0.128(5) 1 calc R U P B 2
C3* C 0.1763(17) 0.0360(7) 0.2547(13) 0.043(6) Uani 0.128(5) 1 d DG U P B 2
H3SB H 0.126424 0.053907 0.269442 0.052 Uiso 0.128(5) 1 calc R U P B 2
C4* C 0.187(2) 0.0369(8) 0.1852(12) 0.048(8) Uani 0.128(5) 1 d DG U P B 2
H4SB H 0.145085 0.055464 0.152457 0.057 Uiso 0.128(5) 1 calc R U P B 2
C5* C 0.260(2) 0.0107(8) 0.1635(10) 0.059(8) Uani 0.128(5) 1 d DG U P B 2
H5SB H 0.267974 0.011288 0.116036 0.071 Uiso 0.128(5) 1 calc R U P B 2
C6* C 0.3223(18) -0.0165(7) 0.2114(13) 0.045(7) Uani 0.128(5) 1 d DG U P B 2
H6SB H 0.372203 -0.034444 0.196601 0.053 Uiso 0.128(5) 1 calc R U P B 2
C7* C 0.398(3) -0.0369(15) 0.3353(19) 0.094(10) Uani 0.128(5) 1 d D U P B 2
H7SD H 0.403034 -0.022535 0.380397 0.141 Uiso 0.128(5) 1 calc R U P B 2
H7SE H 0.465810 -0.034552 0.320554 0.141 Uiso 0.128(5) 1 calc R U P B 2
H7SF H 0.381332 -0.066535 0.340658 0.141 Uiso 0.128(5) 1 calc R U P B 2
C8S C 0.6977(6) 0.5385(3) 0.4920(6) 0.046(3) Uani 0.508(11) 1 d DG U P C 1
C9S C 0.7984(7) 0.55444(18) 0.4925(6) 0.038(3) Uani 0.508(11) 1 d DG U P C 1
H9SA H 0.816578 0.581944 0.509410 0.046 Uiso 0.508(11) 1 calc R U P C 1
C10S C 0.8727(5) 0.5302(2) 0.4682(5) 0.038(2) Uani 0.508(11) 1 d DG U P C 1
H10B H 0.941600 0.541066 0.468529 0.046 Uiso 0.508(11) 1 calc R U P C 1
C11S C 0.8462(7) 0.4899(2) 0.4435(3) 0.040(2) Uani 0.508(11) 1 d DG U P C 1
H11B H 0.896939 0.473326 0.426862 0.048 Uiso 0.508(11) 1 calc R U P C 1
C12S C 0.7454(8) 0.47396(14) 0.4430(4) 0.040(3) Uani 0.508(11) 1 d DG U P C 1
H12B H 0.727257 0.446463 0.426077 0.048 Uiso 0.508(11) 1 calc R U P C 1
C13S C 0.6711(5) 0.4982(3) 0.4673(5) 0.045(2) Uani 0.508(11) 1 d DG U P C 1
H13A H 0.602233 0.487341 0.466959 0.053 Uiso 0.508(11) 1 calc R U P C 1
C14S C 0.6157(9) 0.5648(4) 0.5154(6) 0.067(3) Uani 0.508(11) 1 d D U P C 1
H14A H 0.629919 0.594358 0.508072 0.101 Uiso 0.508(11) 1 calc R U P C 1
H14B H 0.618572 0.559759 0.565437 0.101 Uiso 0.508(11) 1 calc R U P C 1
H14C H 0.544713 0.557416 0.487860 0.101 Uiso 0.508(11) 1 calc R U P C 1
C8* C 0.7075(6) 0.5487(2) 0.4992(5) 0.031(2) Uani 0.492(11) 1 d DG U P C 2
C9* C 0.8119(6) 0.5486(2) 0.4902(6) 0.031(3) Uani 0.492(11) 1 d DG U P C 2
H9SB H 0.856598 0.572129 0.504538 0.037 Uiso 0.492(11) 1 calc R U P C 2
C10* C 0.8511(6) 0.5142(3) 0.4603(5) 0.048(3) Uani 0.492(11) 1 d DG U P C 2
H10C H 0.922430 0.514125 0.454160 0.057 Uiso 0.492(11) 1 calc R U P C 2
C11* C 0.7857(10) 0.4798(2) 0.4393(4) 0.045(3) Uani 0.492(11) 1 d DG U P C 2
H11C H 0.812449 0.456210 0.418863 0.054 Uiso 0.492(11) 1 calc R U P C 2
C12* C 0.6813(9) 0.47981(19) 0.4483(4) 0.047(3) Uani 0.492(11) 1 d DG U P C 2
H12C H 0.636635 0.456299 0.433943 0.056 Uiso 0.492(11) 1 calc R U P C 2
C13* C 0.6422(5) 0.5143(3) 0.4782(4) 0.045(2) Uani 0.492(11) 1 d DG U P C 2
H13B H 0.570801 0.514303 0.484321 0.054 Uiso 0.492(11) 1 calc R U P C 2
C14* C 0.6642(8) 0.5854(3) 0.5324(5) 0.047(3) Uani 0.492(11) 1 d D U P C 2
H14D H 0.669666 0.610672 0.505036 0.070 Uiso 0.492(11) 1 calc R U P C 2
H14E H 0.705502 0.589078 0.580709 0.070 Uiso 0.492(11) 1 calc R U P C 2
H14F H 0.589300 0.580243 0.533285 0.070 Uiso 0.492(11) 1 calc R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 Si2 2.2576(8) . ?
Se1 Si1 2.3122(8) . ?
Si1 N1 1.738(2) . ?
Si1 N2 1.739(2) . ?
Si1 C73 1.886(3) . ?
Si1 Se2 2.235(7) . ?
Si2 N4 1.744(2) . ?
Si2 N3 1.749(2) . ?
Si2 C73 1.931(4) . ?
Si2 Se2 2.300(7) . ?
N1 C1 1.413(3) . ?
N1 C13 1.441(3) . ?
N2 C2 1.405(3) . ?
N2 C25 1.442(3) . ?
N3 C37 1.410(3) . ?
N3 C49 1.451(3) . ?
N4 C38 1.410(3) . ?
N4 C61 1.451(3) . ?
C1 C2 1.355(4) . ?
C1 C5 1.460(4) . ?
C2 C3 1.463(4) . ?
C3 C12 1.376(4) . ?
C3 C4 1.421(4) . ?
C4 C9 1.392(4) . ?
C4 C5 1.430(4) . ?
C5 C6 1.373(4) . ?
C6 C7 1.425(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.373(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.426(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.427(4) . ?
C10 C11 1.369(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.424(4) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.404(4) . ?
C13 C18 1.404(4) . ?
C14 C15 1.402(4) . ?
C14 C19 1.521(4) . ?
C15 C16 1.380(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.380(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.398(4) . ?
C17 H17A 0.9500 . ?
C18 C22 1.517(4) . ?
C19 C21 1.527(4) . ?
C19 C20 1.535(4) . ?
C19 H19A 1.0000 . ?
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 C24 1.531(4) . ?
C22 C23 1.533(4) . ?
C22 H22A 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.407(4) . ?
C25 C30 1.417(4) . ?
C26 C27 1.398(4) . ?
C26 C31 1.516(4) . ?
C27 C28 1.376(5) . ?
C27 H27A 0.9500 . ?
C28 C29 1.382(5) . ?
C28 H28A 0.9500 . ?
C29 C30 1.393(4) . ?
C29 H29A 0.9500 . ?
C30 C34 1.516(4) . ?
C31 C32 1.529(4) . ?
C31 C33 1.534(4) . ?
C31 H31A 1.0000 . ?
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 C36 1.528(4) . ?
C34 C35 1.540(4) . ?
C34 H34A 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.363(4) . ?
C37 C41 1.471(4) . ?
C38 C39 1.464(4) . ?
C39 C48 1.368(4) . ?
C39 C40 1.425(4) . ?
C40 C45 1.390(4) . ?
C40 C41 1.430(4) . ?
C41 C42 1.368(4) . ?
C42 C43 1.427(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.368(4) . ?
C43 H43A 0.9500 . ?
C44 C45 1.421(4) . ?
C44 H44A 0.9500 . ?
C45 C46 1.427(4) . ?
C46 C47 1.377(5) . ?
C46 H46A 0.9500 . ?
C47 C48 1.423(4) . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9500 . ?
C49 C54 1.401(4) . ?
C49 C50 1.407(4) . ?
C50 C51 1.388(4) . ?
C50 C55 1.517(4) . ?
C51 C52 1.380(4) . ?
C51 H51A 0.9500 . ?
C52 C53 1.378(4) . ?
C52 H52A 0.9500 . ?
C53 C54 1.398(4) . ?
C53 H53A 0.9500 . ?
C54 C58 1.521(4) . ?
C55 C57 1.525(4) . ?
C55 C56 1.529(4) . ?
C55 H55A 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C60 1.524(4) . ?
C58 C59 1.529(4) . ?
C58 H58A 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C66 1.402(4) . ?
C61 C62 1.402(4) . ?
C62 C63 1.387(4) . ?
C62 C67 1.522(4) . ?
C63 C64 1.384(5) . ?
C63 H63A 0.9500 . ?
C64 C65 1.378(5) . ?
C64 H64A 0.9500 . ?
C65 C66 1.397(4) . ?
C65 H65A 0.9500 . ?
C66 C70 1.518(4) . ?
C67 C68 1.526(4) . ?
C67 C69 1.540(4) . ?
C67 H67A 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.526(4) . ?
C70 C72 1.528(4) . ?
C70 H70A 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 N5 1.301(4) . ?
N5 C74 1.414(4) . ?
C74 C79 1.393(4) . ?
C74 C75 1.395(4) . ?
C75 F1 1.351(4) . ?
C75 C76 1.384(4) . ?
C76 C77 1.386(5) . ?
C76 H76A 0.9500 . ?
C77 C78 1.379(5) . ?
C77 H77A 0.9500 . ?
C78 C79 1.387(4) . ?
C78 H78A 0.9500 . ?
C79 H79A 0.9500 . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S C7S 1.508(6) . ?
C2S C3S 1.3900 . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.3900 . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.3900 . ?
C5S H5SA 0.9500 . ?
C6S H6SA 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C1* C2* 1.3900 . ?
C1* C6* 1.3900 . ?
C1* C7* 1.495(18) . ?
C2* C3* 1.3900 . ?
C2* H2SB 0.9500 . ?
C3* C4* 1.3900 . ?
C3* H3SB 0.9500 . ?
C4* C5* 1.3900 . ?
C4* H4SB 0.9500 . ?
C5* C6* 1.3900 . ?
C5* H5SB 0.9500 . ?
C6* H6SB 0.9500 . ?
C7* H7SD 0.9800 . ?
C7* H7SE 0.9800 . ?
C7* H7SF 0.9800 . ?
C8S C9S 1.3900 . ?
C8S C13S 1.3900 . ?
C8S C14S 1.493(9) . ?
C9S C10S 1.3900 . ?
C9S H9SA 0.9500 . ?
C10S C11S 1.3900 . ?
C10S H10B 0.9500 . ?
C11S C12S 1.3900 . ?
C11S H11B 0.9500 . ?
C12S C13S 1.3900 . ?
C12S H12B 0.9500 . ?
C13S H13A 0.9500 . ?
C14S H14A 0.9800 . ?
C14S H14B 0.9800 . ?
C14S H14C 0.9800 . ?
C8* C9* 1.3900 . ?
C8* C13* 1.3900 . ?
C8* C14* 1.504(8) . ?
C9* C10* 1.3900 . ?
C9* H9SB 0.9500 . ?
C10* C11* 1.3900 . ?
C10* H10C 0.9500 . ?
C11* C12* 1.3900 . ?
C11* H11C 0.9500 . ?
C12* C13* 1.3900 . ?
C12* H12C 0.9500 . ?
C13* H13B 0.9500 . ?
C14* H14D 0.9800 . ?
C14* H14E 0.9800 . ?
C14* H14F 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
Si2 Se1 Si1 79.90(3) . . ?
N1 Si1 N2 93.56(11) . . ?
N1 Si1 C73 124.29(14) . . ?
N2 Si1 C73 121.18(14) . . ?
N1 Si1 Se2 115.9(3) . . ?
N2 Si1 Se2 118.4(3) . . ?
N1 Si1 Se1 114.16(8) . . ?
N2 Si1 Se1 116.10(8) . . ?
C73 Si1 Se1 89.54(12) . . ?
Se2 Si1 Se1 99.83(19) . . ?
N4 Si2 N3 94.37(11) . . ?
N4 Si2 C73 120.26(13) . . ?
N3 Si2 C73 119.13(14) . . ?
N4 Si2 Se1 116.75(9) . . ?
N3 Si2 Se1 118.65(8) . . ?
C73 Si2 Se1 90.06(11) . . ?
N4 Si2 Se2 112.2(3) . . ?
N3 Si2 Se2 116.3(3) . . ?
Se1 Si2 Se2 99.54(17) . . ?
C1 N1 C13 117.1(2) . . ?
C1 N1 Si1 107.64(17) . . ?
C13 N1 Si1 134.31(18) . . ?
C2 N2 C25 115.7(2) . . ?
C2 N2 Si1 107.80(17) . . ?
C25 N2 Si1 136.36(18) . . ?
C37 N3 C49 121.7(2) . . ?
C37 N3 Si2 107.60(17) . . ?
C49 N3 Si2 128.58(17) . . ?
C38 N4 C61 117.3(2) . . ?
C38 N4 Si2 107.36(18) . . ?
C61 N4 Si2 132.20(18) . . ?
C2 C1 N1 114.7(2) . . ?
C2 C1 C5 110.3(2) . . ?
N1 C1 C5 134.9(3) . . ?
C1 C2 N2 114.8(2) . . ?
C1 C2 C3 110.0(2) . . ?
N2 C2 C3 135.2(2) . . ?
C12 C3 C4 118.3(3) . . ?
C12 C3 C2 137.7(3) . . ?
C4 C3 C2 104.0(2) . . ?
C9 C4 C3 124.0(3) . . ?
C9 C4 C5 124.1(3) . . ?
C3 C4 C5 111.9(2) . . ?
C6 C5 C4 118.3(3) . . ?
C6 C5 C1 137.9(3) . . ?
C4 C5 C1 103.8(2) . . ?
C5 C6 C7 118.7(3) . . ?
C5 C6 H6A 120.6 . . ?
C7 C6 H6A 120.6 . . ?
C8 C7 C6 122.3(3) . . ?
C8 C7 H7A 118.9 . . ?
C6 C7 H7A 118.9 . . ?
C7 C8 C9 120.6(3) . . ?
C7 C8 H8A 119.7 . . ?
C9 C8 H8A 119.7 . . ?
C4 C9 C8 116.0(3) . . ?
C4 C9 C10 116.3(3) . . ?
C8 C9 C10 127.7(3) . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C10 C11 C12 122.6(3) . . ?
C10 C11 H11A 118.7 . . ?
C12 C11 H11A 118.7 . . ?
C3 C12 C11 118.6(3) . . ?
C3 C12 H12A 120.7 . . ?
C11 C12 H12A 120.7 . . ?
C14 C13 C18 121.8(3) . . ?
C14 C13 N1 118.3(2) . . ?
C18 C13 N1 119.7(2) . . ?
C15 C14 C13 117.8(3) . . ?
C15 C14 C19 119.4(3) . . ?
C13 C14 C19 122.8(3) . . ?
C16 C15 C14 121.2(3) . . ?
C16 C15 H15A 119.4 . . ?
C14 C15 H15A 119.4 . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C16 C17 C18 121.3(3) . . ?
C16 C17 H17A 119.3 . . ?
C18 C17 H17A 119.3 . . ?
C17 C18 C13 117.9(3) . . ?
C17 C18 C22 119.6(3) . . ?
C13 C18 C22 122.5(2) . . ?
C14 C19 C21 112.2(3) . . ?
C14 C19 C20 110.7(3) . . ?
C21 C19 C20 110.8(3) . . ?
C14 C19 H19A 107.6 . . ?
C21 C19 H19A 107.6 . . ?
C20 C19 H19A 107.6 . . ?
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 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C24 111.4(2) . . ?
C18 C22 C23 112.5(2) . . ?
C24 C22 C23 109.2(2) . . ?
C18 C22 H22A 107.9 . . ?
C24 C22 H22A 107.9 . . ?
C23 C22 H22A 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 121.6(3) . . ?
C26 C25 N2 119.4(3) . . ?
C30 C25 N2 118.5(2) . . ?
C27 C26 C25 118.2(3) . . ?
C27 C26 C31 119.1(3) . . ?
C25 C26 C31 122.7(3) . . ?
C28 C27 C26 120.8(3) . . ?
C28 C27 H27A 119.6 . . ?
C26 C27 H27A 119.6 . . ?
C27 C28 C29 120.4(3) . . ?
C27 C28 H28A 119.8 . . ?
C29 C28 H28A 119.8 . . ?
C28 C29 C30 121.6(3) . . ?
C28 C29 H29A 119.2 . . ?
C30 C29 H29A 119.2 . . ?
C29 C30 C25 117.3(3) . . ?
C29 C30 C34 120.5(3) . . ?
C25 C30 C34 122.2(3) . . ?
C26 C31 C32 112.0(3) . . ?
C26 C31 C33 111.2(3) . . ?
C32 C31 C33 111.2(3) . . ?
C26 C31 H31A 107.4 . . ?
C32 C31 H31A 107.4 . . ?
C33 C31 H31A 107.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 C36 112.9(3) . . ?
C30 C34 C35 111.4(3) . . ?
C36 C34 C35 108.4(3) . . ?
C30 C34 H34A 108.0 . . ?
C36 C34 H34A 108.0 . . ?
C35 C34 H34A 108.0 . . ?
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 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 N3 114.8(2) . . ?
C38 C37 C41 109.7(2) . . ?
N3 C37 C41 135.5(2) . . ?
C37 C38 N4 115.5(2) . . ?
C37 C38 C39 110.4(2) . . ?
N4 C38 C39 134.0(3) . . ?
C48 C39 C40 118.6(3) . . ?
C48 C39 C38 137.4(3) . . ?
C40 C39 C38 104.0(2) . . ?
C45 C40 C39 124.0(3) . . ?
C45 C40 C41 124.0(3) . . ?
C39 C40 C41 112.0(2) . . ?
C42 C41 C40 118.1(3) . . ?
C42 C41 C37 137.9(3) . . ?
C40 C41 C37 104.0(2) . . ?
C41 C42 C43 118.8(3) . . ?
C41 C42 H42A 120.6 . . ?
C43 C42 H42A 120.6 . . ?
C44 C43 C42 122.5(3) . . ?
C44 C43 H43A 118.7 . . ?
C42 C43 H43A 118.7 . . ?
C43 C44 C45 120.3(3) . . ?
C43 C44 H44A 119.9 . . ?
C45 C44 H44A 119.9 . . ?
C40 C45 C44 116.4(3) . . ?
C40 C45 C46 116.1(3) . . ?
C44 C45 C46 127.5(3) . . ?
C47 C46 C45 120.2(3) . . ?
C47 C46 H46A 119.9 . . ?
C45 C46 H46A 119.9 . . ?
C46 C47 C48 122.4(3) . . ?
C46 C47 H47A 118.8 . . ?
C48 C47 H47A 118.8 . . ?
C39 C48 C47 118.6(3) . . ?
C39 C48 H48A 120.7 . . ?
C47 C48 H48A 120.7 . . ?
C54 C49 C50 121.2(3) . . ?
C54 C49 N3 120.0(2) . . ?
C50 C49 N3 118.9(2) . . ?
C51 C50 C49 118.2(3) . . ?
C51 C50 C55 120.5(3) . . ?
C49 C50 C55 121.1(2) . . ?
C52 C51 C50 121.5(3) . . ?
C52 C51 H51A 119.3 . . ?
C50 C51 H51A 119.3 . . ?
C53 C52 C51 119.7(3) . . ?
C53 C52 H52A 120.2 . . ?
C51 C52 H52A 120.2 . . ?
C52 C53 C54 121.4(3) . . ?
C52 C53 H53A 119.3 . . ?
C54 C53 H53A 119.3 . . ?
C53 C54 C49 118.0(3) . . ?
C53 C54 C58 118.7(3) . . ?
C49 C54 C58 123.3(3) . . ?
C50 C55 C57 113.7(2) . . ?
C50 C55 C56 109.4(2) . . ?
C57 C55 C56 110.3(2) . . ?
C50 C55 H55A 107.7 . . ?
C57 C55 H55A 107.7 . . ?
C56 C55 H55A 107.7 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 C60 111.8(2) . . ?
C54 C58 C59 110.6(2) . . ?
C60 C58 C59 110.3(2) . . ?
C54 C58 H58A 108.0 . . ?
C60 C58 H58A 108.0 . . ?
C59 C58 H58A 108.0 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C66 C61 C62 121.7(3) . . ?
C66 C61 N4 119.1(3) . . ?
C62 C61 N4 119.0(3) . . ?
C63 C62 C61 117.9(3) . . ?
C63 C62 C67 118.9(3) . . ?
C61 C62 C67 123.2(3) . . ?
C64 C63 C62 121.5(3) . . ?
C64 C63 H63A 119.3 . . ?
C62 C63 H63A 119.3 . . ?
C65 C64 C63 119.8(3) . . ?
C65 C64 H64A 120.1 . . ?
C63 C64 H64A 120.1 . . ?
C64 C65 C66 121.1(3) . . ?
C64 C65 H65A 119.4 . . ?
C66 C65 H65A 119.4 . . ?
C65 C66 C61 117.9(3) . . ?
C65 C66 C70 119.6(3) . . ?
C61 C66 C70 122.5(3) . . ?
C62 C67 C68 112.3(3) . . ?
C62 C67 C69 112.0(3) . . ?
C68 C67 C69 109.7(3) . . ?
C62 C67 H67A 107.5 . . ?
C68 C67 H67A 107.5 . . ?
C69 C67 H67A 107.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C66 C70 C71 112.4(3) . . ?
C66 C70 C72 110.7(3) . . ?
C71 C70 C72 110.8(3) . . ?
C66 C70 H70A 107.6 . . ?
C71 C70 H70A 107.6 . . ?
C72 C70 H70A 107.6 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N5 C73 Si1 122.2(2) . . ?
N5 C73 Si2 137.2(2) . . ?
Si1 C73 Si2 100.48(19) . . ?
C73 N5 C74 123.5(3) . . ?
C79 C74 C75 116.5(3) . . ?
C79 C74 N5 126.2(3) . . ?
C75 C74 N5 117.3(3) . . ?
F1 C75 C76 117.8(3) . . ?
F1 C75 C74 118.9(3) . . ?
C76 C75 C74 123.3(3) . . ?
C75 C76 C77 118.3(3) . . ?
C75 C76 H76A 120.8 . . ?
C77 C76 H76A 120.8 . . ?
C78 C77 C76 120.0(3) . . ?
C78 C77 H77A 120.0 . . ?
C76 C77 H77A 120.0 . . ?
C77 C78 C79 120.6(3) . . ?
C77 C78 H78A 119.7 . . ?
C79 C78 H78A 119.7 . . ?
C78 C79 C74 121.1(3) . . ?
C78 C79 H79A 119.4 . . ?
C74 C79 H79A 119.4 . . ?
Si1 Se2 Si2 80.6(3) . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S C7S 121.0(3) . . ?
C6S C1S C7S 119.0(3) . . ?
C1S C2S C3S 120.0 . . ?
C1S C2S H2SA 120.0 . . ?
C3S C2S H2SA 120.0 . . ?
C4S C3S C2S 120.0 . . ?
C4S C3S H3SA 120.0 . . ?
C2S C3S H3SA 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C3S C4S H4SA 120.0 . . ?
C5S C4S H4SA 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C6S C5S H5SA 120.0 . . ?
C4S C5S H5SA 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6SA 120.0 . . ?
C1S C6S H6SA 120.0 . . ?
C1S C7S H7SA 109.5 . . ?
C1S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
C1S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C2* C1* C6* 120.0 . . ?
C2* C1* C7* 119.0(18) . . ?
C6* C1* C7* 118.7(18) . . ?
C3* C2* C1* 120.0 . . ?
C3* C2* H2SB 120.0 . . ?
C1* C2* H2SB 120.0 . . ?
C2* C3* C4* 120.0 . . ?
C2* C3* H3SB 120.0 . . ?
C4* C3* H3SB 120.0 . . ?
C3* C4* C5* 120.0 . . ?
C3* C4* H4SB 120.0 . . ?
C5* C4* H4SB 120.0 . . ?
C6* C5* C4* 120.0 . . ?
C6* C5* H5SB 120.0 . . ?
C4* C5* H5SB 120.0 . . ?
C5* C6* C1* 120.0 . . ?
C5* C6* H6SB 120.0 . . ?
C1* C6* H6SB 120.0 . . ?
C1* C7* H7SD 109.5 . . ?
C1* C7* H7SE 109.5 . . ?
H7SD C7* H7SE 109.5 . . ?
C1* C7* H7SF 109.5 . . ?
H7SD C7* H7SF 109.5 . . ?
H7SE C7* H7SF 109.5 . . ?
C9S C8S C13S 120.0 . . ?
C9S C8S C14S 120.6(7) . . ?
C13S C8S C14S 119.3(7) . . ?
C10S C9S C8S 120.0 . . ?
C10S C9S H9SA 120.0 . . ?
C8S C9S H9SA 120.0 . . ?
C9S C10S C11S 120.0 . . ?
C9S C10S H10B 120.0 . . ?
C11S C10S H10B 120.0 . . ?
C10S C11S C12S 120.0 . . ?
C10S C11S H11B 120.0 . . ?
C12S C11S H11B 120.0 . . ?
C13S C12S C11S 120.0 . . ?
C13S C12S H12B 120.0 . . ?
C11S C12S H12B 120.0 . . ?
C12S C13S C8S 120.0 . . ?
C12S C13S H13A 120.0 . . ?
C8S C13S H13A 120.0 . . ?
C8S C14S H14A 109.5 . . ?
C8S C14S H14B 109.5 . . ?
H14A C14S H14B 109.5 . . ?
C8S C14S H14C 109.5 . . ?
H14A C14S H14C 109.5 . . ?
H14B C14S H14C 109.5 . . ?
C9* C8* C13* 120.0 . . ?
C9* C8* C14* 120.8(7) . . ?
C13* C8* C14* 119.2(7) . . ?
C10* C9* C8* 120.0 . . ?
C10* C9* H9SB 120.0 . . ?
C8* C9* H9SB 120.0 . . ?
C9* C10* C11* 120.0 . . ?
C9* C10* H10C 120.0 . . ?
C11* C10* H10C 120.0 . . ?
C12* C11* C10* 120.0 . . ?
C12* C11* H11C 120.0 . . ?
C10* C11* H11C 120.0 . . ?
C11* C12* C13* 120.0 . . ?
C11* C12* H12C 120.0 . . ?
C13* C12* H12C 120.0 . . ?
C12* C13* C8* 120.0 . . ?
C12* C13* H13B 120.0 . . ?
C8* C13* H13B 120.0 . . ?
C8* C14* H14D 109.5 . . ?
C8* C14* H14E 109.5 . . ?
H14D C14* H14E 109.5 . . ?
C8* C14* H14F 109.5 . . ?
H14D C14* H14F 109.5 . . ?
H14E C14* H14F 109.5 . . ?

_refine_diff_density_max         0.828
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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_sibianphccph
_database_code_depnum_ccdc_archive 'CCDC 2395004'
loop_
_audit_author_name
_audit_author_address
'Evgeny Baranov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2024-10-31 deposited with the CCDC.	2025-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H50 N2 Si'
_chemical_formula_weight         707.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.5811(3)
_cell_length_b                   16.4451(4)
_cell_length_c                   16.0981(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.055(2)
_cell_angle_gamma                90
_cell_volume                     4073.45(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10104
_cell_measurement_theta_min      1.8730
_cell_measurement_theta_max      27.4530

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_F_000             1512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.480
_exptl_crystal_size_min          0.410
_exptl_absorpt_coefficient_mu    0.094
_shelx_estimated_absorpt_T_min   0.950
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.76a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.920
_oxdiff_exptl_absorpt_empirical_full_max 1.181
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0704
_diffrn_reflns_number            30457
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.812
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9350
_reflns_number_gt                6841
_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       'CrysAlisPro 1.171.42.76a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.76a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.76a (Rigaku OD, 2022)'
_computing_structure_solution    SHELXT-2014/5
_computing_structure_refinement  SHELXL-2018/3
_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)+(0.0566P)²+1.7257P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9350
_refine_ls_number_parameters     504
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1364
_refine_ls_wR_factor_gt          0.1193
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.50348(3) 0.26915(3) 0.26009(3) 0.02321(11) Uani 1 1 d . . . . .
N1 N 0.58846(8) 0.32290(8) 0.31736(8) 0.0236(3) Uani 1 1 d D . . . .
N2 N 0.46838(8) 0.23067(8) 0.34925(8) 0.0235(3) Uani 1 1 d . . . . .
C1 C 0.58912(10) 0.30884(10) 0.40314(10) 0.0237(3) Uani 1 1 d . . . . .
C2 C 0.52452(10) 0.25895(10) 0.42061(10) 0.0229(3) Uani 1 1 d . . . . .
C3 C 0.53139(10) 0.24758(10) 0.51149(10) 0.0239(3) Uani 1 1 d . . . . .
C4 C 0.60594(10) 0.29452(10) 0.54543(10) 0.0249(3) Uani 1 1 d . . . . .
C5 C 0.64396(10) 0.33319(10) 0.48122(10) 0.0259(3) Uani 1 1 d . . . . .
C6 C 0.71605(12) 0.38064(11) 0.50426(12) 0.0356(4) Uani 1 1 d . . . . .
H6A H 0.743161 0.407667 0.463130 0.043 Uiso 1 1 calc R U . . .
C7 C 0.74944(13) 0.38839(13) 0.59200(12) 0.0424(5) Uani 1 1 d . . . . .
H7A H 0.799900 0.420593 0.608301 0.051 Uiso 1 1 calc R U . . .
C8 C 0.71180(13) 0.35143(11) 0.65336(12) 0.0377(4) Uani 1 1 d . . . . .
H8A H 0.735903 0.358434 0.710886 0.045 Uiso 1 1 calc R U . . .
C9 C 0.63631(11) 0.30237(10) 0.63074(10) 0.0291(4) Uani 1 1 d . . . . .
C10 C 0.58856(12) 0.26088(11) 0.68627(11) 0.0332(4) Uani 1 1 d . . . . .
H10A H 0.606456 0.264212 0.745378 0.040 Uiso 1 1 calc R U . . .
C11 C 0.51670(12) 0.21610(11) 0.65423(11) 0.0324(4) Uani 1 1 d . . . . .
H11A H 0.485566 0.189108 0.692350 0.039 Uiso 1 1 calc R U . . .
C12 C 0.48658(11) 0.20823(10) 0.56614(11) 0.0285(4) Uani 1 1 d . . . . .
H12A H 0.436697 0.176490 0.545965 0.034 Uiso 1 1 calc R U . . .
C13 C 0.6319(2) 0.38952(13) 0.2881(3) 0.0270(6) Uani 0.765(8) 1 d DG . P A 1
C14 C 0.5977(2) 0.46734(16) 0.29108(16) 0.0334(6) Uani 0.765(8) 1 d DG . P A 1
C15 C 0.6440(3) 0.53399(12) 0.26873(16) 0.0468(9) Uani 0.765(8) 1 d G . P A 1
H15A H 0.620623 0.587184 0.270757 0.056 Uiso 0.765(8) 1 calc R U P A 1
C16 C 0.7244(2) 0.52282(18) 0.2434(2) 0.0556(12) Uani 0.765(8) 1 d G . P A 1
H16A H 0.756068 0.568374 0.228148 0.067 Uiso 0.765(8) 1 calc R U P A 1
C17 C 0.7586(2) 0.4450(2) 0.2405(3) 0.0531(10) Uani 0.765(8) 1 d G . P A 1
H17A H 0.813628 0.437360 0.223156 0.064 Uiso 0.765(8) 1 calc R U P A 1
C18 C 0.7124(2) 0.37834(16) 0.2628(3) 0.0375(6) Uani 0.765(8) 1 d DG . P A 1
C19 C 0.5076(3) 0.48232(19) 0.3163(2) 0.0447(8) Uani 0.765(8) 1 d D . P A 1
H19A H 0.483447 0.428096 0.328595 0.054 Uiso 0.765(8) 1 calc R U P A 1
C20 C 0.4445(3) 0.5204(3) 0.2444(3) 0.0582(11) Uani 0.765(8) 1 d D . P A 1
H20A H 0.438313 0.484330 0.195287 0.087 Uiso 0.765(8) 1 calc R U P A 1
H20B H 0.467102 0.573140 0.229582 0.087 Uiso 0.765(8) 1 calc R U P A 1
H20C H 0.387726 0.527938 0.262148 0.087 Uiso 0.765(8) 1 calc R U P A 1
C21 C 0.5126(3) 0.5336(3) 0.3960(2) 0.0592(11) Uani 0.765(8) 1 d D . P A 1
H21A H 0.554029 0.508871 0.441101 0.089 Uiso 0.765(8) 1 calc R U P A 1
H21B H 0.455081 0.536122 0.413265 0.089 Uiso 0.765(8) 1 calc R U P A 1
H21C H 0.531932 0.588691 0.384936 0.089 Uiso 0.765(8) 1 calc R U P A 1
C22 C 0.7473(6) 0.2909(3) 0.2573(4) 0.0465(8) Uani 0.765(8) 1 d D . P A 1
H22A H 0.702217 0.254114 0.274587 0.056 Uiso 0.765(8) 1 calc R U P A 1
C23 C 0.7624(3) 0.2612(4) 0.1694(3) 0.0556(12) Uani 0.765(8) 1 d D . P A 1
H23A H 0.708691 0.267705 0.129177 0.083 Uiso 0.765(8) 1 calc R U P A 1
H23B H 0.779071 0.203651 0.172692 0.083 Uiso 0.765(8) 1 calc R U P A 1
H23C H 0.808820 0.293259 0.150869 0.083 Uiso 0.765(8) 1 calc R U P A 1
C24 C 0.8321(8) 0.2734(14) 0.3184(6) 0.0818(19) Uani 0.765(8) 1 d D . P A 1
H24A H 0.823369 0.285751 0.376053 0.123 Uiso 0.765(8) 1 calc R U P A 1
H24B H 0.878989 0.307398 0.303486 0.123 Uiso 0.765(8) 1 calc R U P A 1
H24C H 0.847558 0.215928 0.314467 0.123 Uiso 0.765(8) 1 calc R U P A 1
C13' C 0.6474(7) 0.3856(6) 0.2933(10) 0.0270(6) Uani 0.235(8) 1 d DG . P A 2
C14' C 0.6269(6) 0.4677(6) 0.2964(6) 0.0334(6) Uani 0.235(8) 1 d DG . P A 2
C15' C 0.6809(7) 0.5256(5) 0.2687(6) 0.0468(9) Uani 0.235(8) 1 d G . P A 2
H15B H 0.666866 0.581693 0.270872 0.056 Uiso 0.235(8) 1 calc R U P A 2
C16' C 0.7553(7) 0.5014(7) 0.2379(7) 0.0556(12) Uani 0.235(8) 1 d G . P A 2
H16B H 0.792219 0.541001 0.218936 0.067 Uiso 0.235(8) 1 calc R U P A 2
C17' C 0.7758(7) 0.4193(7) 0.2347(10) 0.0531(10) Uani 0.235(8) 1 d G . P A 2
H17B H 0.826695 0.402797 0.213663 0.064 Uiso 0.235(8) 1 calc R U P A 2
C18' C 0.7218(9) 0.3614(5) 0.2625(12) 0.0375(6) Uani 0.235(8) 1 d DG . P A 2
C19' C 0.5387(7) 0.4933(7) 0.3182(8) 0.0447(8) Uani 0.235(8) 1 d D . P A 2
H19B H 0.510440 0.443671 0.337525 0.054 Uiso 0.235(8) 1 calc R U P A 2
C20' C 0.4759(9) 0.5296(11) 0.2439(11) 0.0582(11) Uani 0.235(8) 1 d D . P A 2
H20D H 0.467934 0.490824 0.197103 0.087 Uiso 0.235(8) 1 calc R U P A 2
H20E H 0.500069 0.580382 0.225851 0.087 Uiso 0.235(8) 1 calc R U P A 2
H20F H 0.419614 0.540518 0.261662 0.087 Uiso 0.235(8) 1 calc R U P A 2
C21' C 0.5533(10) 0.5533(9) 0.3924(8) 0.0592(11) Uani 0.235(8) 1 d D . P A 2
H21D H 0.585835 0.526306 0.441784 0.089 Uiso 0.235(8) 1 calc R U P A 2
H21E H 0.496970 0.571610 0.405310 0.089 Uiso 0.235(8) 1 calc R U P A 2
H21F H 0.586313 0.600343 0.377343 0.089 Uiso 0.235(8) 1 calc R U P A 2
C22' C 0.756(2) 0.2750(10) 0.2562(14) 0.0465(8) Uani 0.235(8) 1 d D . P A 2
H22B H 0.710763 0.232429 0.259031 0.056 Uiso 0.235(8) 1 calc R U P A 2
C23' C 0.7779(12) 0.2868(14) 0.1668(13) 0.0556(12) Uani 0.235(8) 1 d D . P A 2
H23D H 0.724267 0.297374 0.127523 0.083 Uiso 0.235(8) 1 calc R U P A 2
H23E H 0.805667 0.237521 0.149444 0.083 Uiso 0.235(8) 1 calc R U P A 2
H23F H 0.817499 0.333043 0.166500 0.083 Uiso 0.235(8) 1 calc R U P A 2
C24' C 0.829(3) 0.274(5) 0.333(2) 0.0818(19) Uani 0.235(8) 1 d D . P A 2
H24D H 0.802590 0.277878 0.384764 0.123 Uiso 0.235(8) 1 calc R U P A 2
H24E H 0.867100 0.321039 0.330275 0.123 Uiso 0.235(8) 1 calc R U P A 2
H24F H 0.862043 0.223926 0.333689 0.123 Uiso 0.235(8) 1 calc R U P A 2
C25 C 0.39071(10) 0.18728(11) 0.35996(10) 0.0266(4) Uani 1 1 d . . . . .
C26 C 0.32263(11) 0.23054(12) 0.38730(11) 0.0323(4) Uani 1 1 d . . . . .
C27 C 0.25112(12) 0.18580(14) 0.40331(13) 0.0440(5) Uani 1 1 d . . . . .
H27A H 0.204127 0.213148 0.422311 0.053 Uiso 1 1 calc R U . . .
C28 C 0.24705(13) 0.10267(15) 0.39219(13) 0.0502(6) Uani 1 1 d . . . . .
H28A H 0.198045 0.073349 0.404506 0.060 Uiso 1 1 calc R U . . .
C29 C 0.31379(13) 0.06199(13) 0.36327(12) 0.0433(5) Uani 1 1 d . . . . .
H29A H 0.309800 0.004854 0.354863 0.052 Uiso 1 1 calc R U . . .
C30 C 0.38690(11) 0.10330(11) 0.34621(11) 0.0318(4) Uani 1 1 d . . . . .
C31 C 0.32535(12) 0.32231(12) 0.39762(12) 0.0377(4) Uani 1 1 d . . . . .
H31A H 0.387686 0.338941 0.402652 0.045 Uiso 1 1 calc R U . . .
C32 C 0.2776(2) 0.36349(15) 0.32019(17) 0.0717(8) Uani 1 1 d . . . . .
H32A H 0.301747 0.345365 0.270664 0.108 Uiso 1 1 calc R U . . .
H32B H 0.284232 0.422558 0.326169 0.108 Uiso 1 1 calc R U . . .
H32C H 0.215806 0.349305 0.313420 0.108 Uiso 1 1 calc R U . . .
C33 C 0.2931(2) 0.35148(18) 0.47691(19) 0.0843(10) Uani 1 1 d . . . . .
H33A H 0.326072 0.324382 0.526043 0.126 Uiso 1 1 calc R U . . .
H33B H 0.231255 0.338417 0.473344 0.126 Uiso 1 1 calc R U . . .
H33C H 0.301171 0.410446 0.482420 0.126 Uiso 1 1 calc R U . . .
C34 C 0.46136(14) 0.05884(11) 0.31590(12) 0.0401(4) Uani 1 1 d . . . . .
H34A H 0.491217 0.098455 0.282941 0.048 Uiso 1 1 calc R U . . .
C35 C 0.43257(19) -0.01271(14) 0.25860(15) 0.0687(8) Uani 1 1 d . . . . .
H35A H 0.482259 -0.033387 0.234478 0.103 Uiso 1 1 calc R U . . .
H35B H 0.386930 0.004963 0.213222 0.103 Uiso 1 1 calc R U . . .
H35C H 0.409958 -0.055873 0.291133 0.103 Uiso 1 1 calc R U . . .
C36 C 0.52756(14) 0.03015(17) 0.38935(16) 0.0636(7) Uani 1 1 d . . . . .
H36A H 0.547993 0.076669 0.425119 0.095 Uiso 1 1 calc R U . . .
H36B H 0.576896 0.005079 0.368113 0.095 Uiso 1 1 calc R U . . .
H36C H 0.500576 -0.009836 0.422283 0.095 Uiso 1 1 calc R U . . .
C37 C 0.50202(10) 0.22588(10) 0.15863(10) 0.0274(4) Uani 1 1 d . . . . .
C38 C 0.44802(10) 0.29197(10) 0.15689(10) 0.0268(3) Uani 1 1 d . . . . .
C39 C 0.52757(11) 0.17020(11) 0.09596(11) 0.0316(4) Uani 1 1 d . . . . .
C40 C 0.58570(12) 0.10784(13) 0.12231(12) 0.0402(5) Uani 1 1 d . . . . .
H40A H 0.607505 0.102187 0.180535 0.048 Uiso 1 1 calc R U . . .
C41 C 0.61247(13) 0.05398(15) 0.06597(14) 0.0522(6) Uani 1 1 d . . . . .
H41A H 0.651912 0.011536 0.085453 0.063 Uiso 1 1 calc R U . . .
C42 C 0.58202(15) 0.06186(17) -0.01815(15) 0.0611(7) Uani 1 1 d . . . . .
H42A H 0.600315 0.024943 -0.057249 0.073 Uiso 1 1 calc R U . . .
C43 C 0.52504(18) 0.12322(18) -0.04582(14) 0.0684(8) Uani 1 1 d . . . . .
H43A H 0.504466 0.128831 -0.104297 0.082 Uiso 1 1 calc R U . . .
C44 C 0.49716(15) 0.17697(15) 0.01023(13) 0.0512(6) Uani 1 1 d . . . . .
H44A H 0.457067 0.218726 -0.009829 0.061 Uiso 1 1 calc R U . . .
C45 C 0.39274(11) 0.33806(11) 0.09041(10) 0.0290(4) Uani 1 1 d . . . . .
C46 C 0.42854(13) 0.38786(13) 0.03540(12) 0.0422(5) Uani 1 1 d . . . . .
H46A H 0.489880 0.391044 0.038894 0.051 Uiso 1 1 calc R U . . .
C47 C 0.37493(16) 0.43340(14) -0.02515(13) 0.0518(6) Uani 1 1 d . . . . .
H47A H 0.399940 0.467625 -0.062442 0.062 Uiso 1 1 calc R U . . .
C48 C 0.28619(15) 0.42881(14) -0.03090(13) 0.0481(5) Uani 1 1 d . . . . .
H48A H 0.249974 0.460245 -0.071813 0.058 Uiso 1 1 calc R U . . .
C49 C 0.24978(13) 0.37905(14) 0.02219(13) 0.0459(5) Uani 1 1 d . . . . .
H49A H 0.188356 0.375297 0.017417 0.055 Uiso 1 1 calc R U . . .
C50 C 0.30257(12) 0.33402(12) 0.08304(12) 0.0368(4) Uani 1 1 d . . . . .
H50A H 0.276851 0.300075 0.120065 0.044 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
Si1 N1 1.7322(13) . ?
Si1 N2 1.7340(14) . ?
Si1 C37 1.7784(17) . ?
Si1 C38 1.7876(17) . ?
N1 C1 1.399(2) . ?
N1 C13 1.407(2) . ?
N1 C13' 1.472(6) . ?
N2 C2 1.4088(19) . ?
N2 C25 1.438(2) . ?
C1 C2 1.362(2) . ?
C1 C5 1.460(2) . ?
C2 C3 1.462(2) . ?
C3 C12 1.369(2) . ?
C3 C4 1.430(2) . ?
C4 C9 1.386(2) . ?
C4 C5 1.420(2) . ?
C5 C6 1.370(2) . ?
C6 C7 1.432(2) . ?
C7 C8 1.368(3) . ?
C8 C9 1.426(3) . ?
C9 C10 1.424(3) . ?
C10 C11 1.371(3) . ?
C11 C12 1.428(2) . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 C15 1.3900 . ?
C14 C19 1.541(3) . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C18 C22 1.545(3) . ?
C19 C21 1.528(3) . ?
C19 C20 1.530(3) . ?
C22 C24 1.544(4) . ?
C22 C23 1.548(4) . ?
C13' C14' 1.3900 . ?
C13' C18' 1.3900 . ?
C14' C15' 1.3900 . ?
C14' C19' 1.530(7) . ?
C15' C16' 1.3900 . ?
C16' C17' 1.3900 . ?
C17' C18' 1.3900 . ?
C18' C22' 1.527(8) . ?
C19' C20' 1.540(6) . ?
C19' C21' 1.539(5) . ?
C22' C24' 1.541(6) . ?
C22' C23' 1.542(6) . ?
C25 C30 1.398(2) . ?
C25 C26 1.404(2) . ?
C26 C27 1.393(3) . ?
C26 C31 1.518(3) . ?
C27 C28 1.379(3) . ?
C28 C29 1.378(3) . ?
C29 C30 1.390(3) . ?
C30 C34 1.516(3) . ?
C31 C32 1.508(3) . ?
C31 C33 1.521(3) . ?
C34 C36 1.517(3) . ?
C34 C35 1.519(3) . ?
C37 C38 1.372(2) . ?
C37 C39 1.463(2) . ?
C38 C45 1.474(2) . ?
C39 C44 1.391(3) . ?
C39 C40 1.390(3) . ?
C40 C41 1.379(3) . ?
C41 C42 1.369(3) . ?
C42 C43 1.371(3) . ?
C43 C44 1.381(3) . ?
C45 C46 1.386(3) . ?
C45 C50 1.393(2) . ?
C46 C47 1.397(3) . ?
C47 C48 1.373(3) . ?
C48 C49 1.369(3) . ?
C49 C50 1.390(3) . ?

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
N1 Si1 N2 93.43(6) . . ?
N1 Si1 C37 126.24(7) . . ?
N2 Si1 C37 130.85(7) . . ?
N1 Si1 C38 127.21(7) . . ?
N2 Si1 C38 132.58(7) . . ?
C37 Si1 C38 45.26(8) . . ?
C1 N1 C13 122.0(2) . . ?
C1 N1 C13' 117.9(6) . . ?
C1 N1 Si1 109.11(10) . . ?
C13 N1 Si1 125.93(19) . . ?
C13' N1 Si1 132.3(6) . . ?
C2 N2 C25 119.47(13) . . ?
C2 N2 Si1 108.57(10) . . ?
C25 N2 Si1 131.39(11) . . ?
C2 C1 N1 114.37(14) . . ?
C2 C1 C5 109.81(14) . . ?
N1 C1 C5 135.80(15) . . ?
C1 C2 N2 114.50(14) . . ?
C1 C2 C3 110.09(14) . . ?
N2 C2 C3 135.41(15) . . ?
C12 C3 C4 118.39(15) . . ?
C12 C3 C2 137.66(15) . . ?
C4 C3 C2 103.92(14) . . ?
C9 C4 C5 124.26(15) . . ?
C9 C4 C3 123.99(16) . . ?
C5 C4 C3 111.74(14) . . ?
C6 C5 C4 118.43(15) . . ?
C6 C5 C1 137.14(16) . . ?
C4 C5 C1 104.42(14) . . ?
C5 C6 C7 118.22(17) . . ?
C8 C7 C6 122.83(17) . . ?
C7 C8 C9 119.82(16) . . ?
C4 C9 C8 116.43(16) . . ?
C4 C9 C10 116.53(16) . . ?
C8 C9 C10 127.04(16) . . ?
C11 C10 C9 119.84(16) . . ?
C10 C11 C12 122.93(17) . . ?
C3 C12 C11 118.32(16) . . ?
C14 C13 C18 120.0 . . ?
C14 C13 N1 119.9(2) . . ?
C18 C13 N1 119.9(2) . . ?
C15 C14 C13 120.0 . . ?
C15 C14 C19 118.23(18) . . ?
C13 C14 C19 121.74(18) . . ?
C14 C15 C16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C16 C17 C18 120.0 . . ?
C17 C18 C13 120.0 . . ?
C17 C18 C22 121.1(4) . . ?
C13 C18 C22 118.8(4) . . ?
C14 C19 C21 112.4(2) . . ?
C14 C19 C20 111.7(3) . . ?
C21 C19 C20 110.6(3) . . ?
C18 C22 C24 114.2(10) . . ?
C18 C22 C23 116.9(5) . . ?
C24 C22 C23 106.6(6) . . ?
C14' C13' C18' 120.0 . . ?
C14' C13' N1 121.0(8) . . ?
C18' C13' N1 118.9(8) . . ?
C13' C14' C15' 120.0 . . ?
C13' C14' C19' 119.7(8) . . ?
C15' C14' C19' 119.7(8) . . ?
C16' C15' C14' 120.0 . . ?
C17' C16' C15' 120.0 . . ?
C16' C17' C18' 120.0 . . ?
C17' C18' C13' 120.0 . . ?
C17' C18' C22' 112.4(14) . . ?
C13' C18' C22' 127.6(14) . . ?
C14' C19' C20' 114.4(10) . . ?
C14' C19' C21' 109.0(9) . . ?
C20' C19' C21' 110.6(11) . . ?
C18' C22' C24' 100(3) . . ?
C18' C22' C23' 94.3(15) . . ?
C24' C22' C23' 121(3) . . ?
C30 C25 C26 122.31(16) . . ?
C30 C25 N2 119.12(15) . . ?
C26 C25 N2 118.52(15) . . ?
C27 C26 C25 117.14(18) . . ?
C27 C26 C31 120.95(17) . . ?
C25 C26 C31 121.90(15) . . ?
C28 C27 C26 121.4(2) . . ?
C29 C28 C27 120.23(18) . . ?
C28 C29 C30 121.0(2) . . ?
C29 C30 C25 117.84(18) . . ?
C29 C30 C34 121.36(18) . . ?
C25 C30 C34 120.78(16) . . ?
C32 C31 C33 111.5(2) . . ?
C32 C31 C26 110.75(18) . . ?
C33 C31 C26 113.46(18) . . ?
C30 C34 C36 111.11(16) . . ?
C30 C34 C35 113.67(19) . . ?
C36 C34 C35 109.40(17) . . ?
C38 C37 C39 135.57(16) . . ?
C38 C37 Si1 67.72(10) . . ?
C39 C37 Si1 156.65(14) . . ?
C37 C38 C45 135.13(16) . . ?
C37 C38 Si1 67.02(10) . . ?
C45 C38 Si1 157.63(14) . . ?
C44 C39 C40 117.75(18) . . ?
C44 C39 C37 123.14(17) . . ?
C40 C39 C37 119.10(16) . . ?
C41 C40 C39 121.58(19) . . ?
C42 C41 C40 119.8(2) . . ?
C43 C42 C41 119.8(2) . . ?
C42 C43 C44 120.9(2) . . ?
C39 C44 C43 120.3(2) . . ?
C46 C45 C50 118.40(16) . . ?
C46 C45 C38 121.33(16) . . ?
C50 C45 C38 120.25(16) . . ?
C45 C46 C47 120.39(19) . . ?
C48 C47 C46 120.2(2) . . ?
C47 C48 C49 120.17(19) . . ?
C48 C49 C50 120.07(19) . . ?
C49 C50 C45 120.79(18) . . ?

_refine_diff_density_max         0.410
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_sibiandba
_database_code_depnum_ccdc_archive 'CCDC 2395002'
loop_
_audit_author_name
_audit_author_address
'Evgeny Baranov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2024-10-31 deposited with the CCDC.	2025-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H59 N2 O2 Si'
_chemical_formula_weight         808.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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                   11.0080(3)
_cell_length_b                   11.7815(2)
_cell_length_c                   18.8076(5)
_cell_angle_alpha                81.4346(19)
_cell_angle_beta                 78.744(2)
_cell_angle_gamma                76.859(2)
_cell_volume                     2315.63(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11061
_cell_measurement_theta_min      1.8940
_cell_measurement_theta_max      28.2320

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_F_000             866
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.094
_shelx_estimated_absorpt_T_min   0.948
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.76a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.907
_oxdiff_exptl_absorpt_empirical_full_max 1.203
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0704
_diffrn_reflns_number            42853
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.927
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11493
_reflns_number_gt                8125
_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       'CrysAlisPro 1.171.42.76a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.76a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.76a (Rigaku OD, 2022)'
_computing_structure_solution    SHELXT-2014/5
_computing_structure_refinement  SHELXL-2019/2
_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)+(0.0447P)²+0.5460P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11493
_refine_ls_number_parameters     566
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.1138
_refine_ls_wR_factor_gt          0.0993
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.27853(4) 0.66800(3) 0.70577(2) 0.01470(9) Uani 1 1 d . . . . .
O1 O 0.39173(10) 0.70884(9) 0.64043(5) 0.0183(2) Uani 1 1 d . . . . .
N1 N 0.12831(11) 0.72377(10) 0.68597(6) 0.0156(3) Uani 1 1 d . . . . .
N2 N 0.25531(11) 0.74555(10) 0.77994(6) 0.0160(3) Uani 1 1 d . . . . .
C1 C 0.07351(14) 0.81731(12) 0.72802(8) 0.0162(3) Uani 1 1 d . . . . .
C2 C 0.14229(14) 0.82955(12) 0.77821(8) 0.0161(3) Uani 1 1 d . . . . .
C3 C 0.08140(14) 0.93464(13) 0.81490(8) 0.0187(3) Uani 1 1 d . . . . .
C4 C -0.02809(14) 0.98195(13) 0.78183(8) 0.0187(3) Uani 1 1 d . . . . .
C5 C -0.03647(14) 0.91395(12) 0.72708(8) 0.0177(3) Uani 1 1 d . . . . .
C6 C -0.13442(14) 0.95142(13) 0.68849(8) 0.0211(3) Uani 1 1 d . . . . .
H6A H -0.143250 0.908136 0.651687 0.025 Uiso 1 1 calc R U . . .
C7 C -0.22268(15) 1.05679(14) 0.70486(9) 0.0249(4) Uani 1 1 d . . . . .
H7A H -0.290173 1.083411 0.677849 0.030 Uiso 1 1 calc R U . . .
C8 C -0.21439(15) 1.12113(14) 0.75771(9) 0.0251(4) Uani 1 1 d . . . . .
H8A H -0.275798 1.190585 0.767066 0.030 Uiso 1 1 calc R U . . .
C9 C -0.11364(15) 1.08427(13) 0.79896(9) 0.0220(3) Uani 1 1 d . . . . .
C10 C -0.08826(16) 1.14219(14) 0.85399(9) 0.0277(4) Uani 1 1 d . . . . .
H10A H -0.143792 1.212493 0.868137 0.033 Uiso 1 1 calc R U . . .
C11 C 0.01591(16) 1.09697(15) 0.88665(9) 0.0298(4) Uani 1 1 d . . . . .
H11A H 0.030699 1.137145 0.923327 0.036 Uiso 1 1 calc R U . . .
C12 C 0.10297(15) 0.99214(14) 0.86784(9) 0.0248(3) Uani 1 1 d . . . . .
H12A H 0.174381 0.962811 0.891497 0.030 Uiso 1 1 calc R U . . .
C13 C 0.04955(14) 0.67066(12) 0.65363(8) 0.0175(3) Uani 1 1 d . . . . .
C14 C -0.03928(14) 0.61220(13) 0.69984(9) 0.0210(3) Uani 1 1 d . . . . .
C15 C -0.12179(16) 0.57077(15) 0.66718(10) 0.0294(4) Uani 1 1 d . . . . .
H15A H -0.184297 0.532791 0.696975 0.035 Uiso 1 1 calc R U . . .
C16 C -0.11422(17) 0.58395(16) 0.59257(10) 0.0349(4) Uani 1 1 d . . . . .
H16A H -0.172799 0.556983 0.571581 0.042 Uiso 1 1 calc R U . . .
C17 C -0.02207(16) 0.63611(16) 0.54803(9) 0.0307(4) Uani 1 1 d . . . . .
H17A H -0.015869 0.641765 0.496585 0.037 Uiso 1 1 calc R U . . .
C18 C 0.06206(15) 0.68061(13) 0.57746(8) 0.0214(3) Uani 1 1 d . . . . .
C19 C -0.04716(15) 0.59333(14) 0.78218(9) 0.0238(3) Uani 1 1 d . . . . .
H19A H 0.022078 0.625395 0.794301 0.029 Uiso 1 1 calc R U . . .
C20 C -0.02680(18) 0.46275(15) 0.81079(10) 0.0353(4) Uani 1 1 d . . . . .
H20A H 0.055098 0.421748 0.786607 0.053 Uiso 1 1 calc R U . . .
H20B H -0.094530 0.429356 0.800509 0.053 Uiso 1 1 calc R U . . .
H20C H -0.027955 0.453671 0.863557 0.053 Uiso 1 1 calc R U . . .
C21 C -0.17304(17) 0.65970(15) 0.82066(10) 0.0313(4) Uani 1 1 d . . . . .
H21A H -0.182653 0.743559 0.803751 0.047 Uiso 1 1 calc R U . . .
H21B H -0.174302 0.647743 0.873469 0.047 Uiso 1 1 calc R U . . .
H21C H -0.242799 0.630332 0.809403 0.047 Uiso 1 1 calc R U . . .
C22 C 0.15932(16) 0.74311(14) 0.52812(8) 0.0251(4) Uani 1 1 d . . . . .
H22A H 0.229036 0.739733 0.555903 0.030 Uiso 1 1 calc R U . . .
C23 C 0.21825(19) 0.68712(16) 0.45807(10) 0.0388(5) Uani 1 1 d . . . . .
H23A H 0.250805 0.603205 0.470000 0.058 Uiso 1 1 calc R U . . .
H23B H 0.287840 0.724496 0.432308 0.058 Uiso 1 1 calc R U . . .
H23C H 0.154012 0.697654 0.426866 0.058 Uiso 1 1 calc R U . . .
C24 C 0.1004(2) 0.87161(16) 0.51038(11) 0.0443(5) Uani 1 1 d . . . . .
H24A H 0.068005 0.908047 0.555757 0.066 Uiso 1 1 calc R U . . .
H24B H 0.030661 0.877743 0.483706 0.066 Uiso 1 1 calc R U . . .
H24C H 0.164512 0.911869 0.480250 0.066 Uiso 1 1 calc R U . . .
C25 C 0.33669(14) 0.74285(13) 0.83182(8) 0.0168(3) Uani 1 1 d . . . . .
C26 C 0.32223(14) 0.66976(13) 0.89791(8) 0.0194(3) Uani 1 1 d . . . . .
C27 C 0.40609(15) 0.66474(14) 0.94558(8) 0.0240(3) Uani 1 1 d . . . . .
H27A H 0.398832 0.615601 0.990434 0.029 Uiso 1 1 calc R U . . .
C28 C 0.49951(15) 0.72985(15) 0.92880(9) 0.0263(4) Uani 1 1 d . . . . .
H28A H 0.556516 0.724340 0.961724 0.032 Uiso 1 1 calc R U . . .
C29 C 0.51031(15) 0.80286(14) 0.86442(9) 0.0247(3) Uani 1 1 d . . . . .
H29A H 0.574210 0.848082 0.853857 0.030 Uiso 1 1 calc R U . . .
C30 C 0.42935(14) 0.81163(13) 0.81452(8) 0.0200(3) Uani 1 1 d . . . . .
C31 C 0.21764(15) 0.59982(14) 0.91740(8) 0.0222(3) Uani 1 1 d . . . . .
H31A H 0.204005 0.576290 0.871082 0.027 Uiso 1 1 calc R U . . .
C32 C 0.24994(17) 0.48812(15) 0.96847(9) 0.0303(4) Uani 1 1 d . . . . .
H32A H 0.333735 0.443685 0.949439 0.045 Uiso 1 1 calc R U . . .
H32B H 0.186594 0.440213 0.971777 0.045 Uiso 1 1 calc R U . . .
H32C H 0.250265 0.508684 1.017035 0.045 Uiso 1 1 calc R U . . .
C33 C 0.09324(16) 0.67479(16) 0.95107(11) 0.0360(4) Uani 1 1 d . . . . .
H33A H 0.068089 0.742909 0.916363 0.054 Uiso 1 1 calc R U . . .
H33B H 0.104486 0.701468 0.995847 0.054 Uiso 1 1 calc R U . . .
H33C H 0.027361 0.628075 0.962613 0.054 Uiso 1 1 calc R U . . .
C34 C 0.44470(15) 0.89300(14) 0.74399(9) 0.0239(3) Uani 1 1 d . . . . .
H34A H 0.376843 0.889584 0.716395 0.029 Uiso 1 1 calc R U . . .
C35 C 0.57275(16) 0.85246(16) 0.69650(9) 0.0300(4) Uani 1 1 d . . . . .
H35A H 0.579744 0.772084 0.685819 0.045 Uiso 1 1 calc R U . . .
H35B H 0.640911 0.854848 0.722519 0.045 Uiso 1 1 calc R U . . .
H35C H 0.579583 0.904485 0.650745 0.045 Uiso 1 1 calc R U . . .
C36 C 0.42868(18) 1.02039(15) 0.75934(10) 0.0331(4) Uani 1 1 d . . . . .
H36A H 0.346836 1.044170 0.790429 0.050 Uiso 1 1 calc R U . . .
H36B H 0.432095 1.071630 0.713202 0.050 Uiso 1 1 calc R U . . .
H36C H 0.496875 1.026708 0.784196 0.050 Uiso 1 1 calc R U . . .
C37 C 0.33913(14) 0.50595(13) 0.70273(8) 0.0172(3) Uani 1 1 d . . . . .
H37 H 0.2690(16) 0.4695(14) 0.6989(9) 0.022(4) Uiso 1 1 d . . . . .
C38 C 0.42971(14) 0.50890(13) 0.63112(8) 0.0189(3) Uani 1 1 d . . . . .
H38 H 0.4702(15) 0.4391(14) 0.6086(9) 0.022(4) Uiso 1 1 d . . . . .
C39 C 0.45622(14) 0.61344(13) 0.60312(8) 0.0177(3) Uani 1 1 d . . . . .
C40 C 0.54793(14) 0.63768(14) 0.53946(8) 0.0197(3) Uani 1 1 d . . . . .
H40 H 0.5915(17) 0.5689(15) 0.5159(9) 0.029(5) Uiso 1 1 d . . . . .
C41 C 0.57472(15) 0.74296(14) 0.51565(8) 0.0217(3) Uani 1 1 d . . . . .
H41 H 0.5244(17) 0.8088(16) 0.5415(10) 0.034(5) Uiso 1 1 d . . . . .
C42 C 0.67466(15) 0.76891(15) 0.45534(8) 0.0239(3) Uani 1 1 d . . . . .
C43 C 0.69137(18) 0.88366(16) 0.43605(10) 0.0346(4) Uani 1 1 d . . . . .
H43A H 0.635789 0.944723 0.461112 0.041 Uiso 1 1 calc R U . . .
C44 C 0.7877(2) 0.91076(19) 0.38088(11) 0.0456(5) Uani 1 1 d . . . . .
H44A H 0.797248 0.989748 0.368262 0.055 Uiso 1 1 calc R U . . .
C45 C 0.86965(19) 0.8224(2) 0.34435(11) 0.0461(5) Uani 1 1 d . . . . .
H45A H 0.935997 0.840445 0.306775 0.055 Uiso 1 1 calc R U . . .
C46 C 0.85479(17) 0.70813(19) 0.36261(10) 0.0388(5) Uani 1 1 d . . . . .
H46A H 0.911087 0.647437 0.337541 0.047 Uiso 1 1 calc R U . . .
C47 C 0.75839(16) 0.68129(16) 0.41723(9) 0.0283(4) Uani 1 1 d . . . . .
H47A H 0.748836 0.602194 0.429060 0.034 Uiso 1 1 calc R U . . .
C48 C 0.40742(14) 0.43820(13) 0.76349(8) 0.0180(3) Uani 1 1 d . . . . .
C49 C 0.50870(15) 0.47495(13) 0.78105(8) 0.0216(3) Uani 1 1 d . . . . .
H49A H 0.532454 0.544917 0.756146 0.026 Uiso 1 1 calc R U . . .
C50 C 0.57521(16) 0.41066(14) 0.83439(9) 0.0257(4) Uani 1 1 d . . . . .
H50A H 0.643432 0.437097 0.846205 0.031 Uiso 1 1 calc R U . . .
C51 C 0.54202(16) 0.30789(14) 0.87041(8) 0.0270(4) Uani 1 1 d . . . . .
H51A H 0.587955 0.263386 0.906640 0.032 Uiso 1 1 calc R U . . .
C52 C 0.44195(17) 0.27013(14) 0.85356(9) 0.0274(4) Uani 1 1 d . . . . .
H52A H 0.418854 0.199878 0.878427 0.033 Uiso 1 1 calc R U . . .
C53 C 0.37512(15) 0.33494(13) 0.80025(8) 0.0231(3) Uani 1 1 d . . . . .
H53A H 0.306660 0.308390 0.788811 0.028 Uiso 1 1 calc R U . . .
O1S O 0.35309(11) 0.10324(10) 1.00121(7) 0.0322(3) Uani 1 1 d . . . . .
C1S C 0.22700(17) 0.10741(17) 1.03712(11) 0.0379(4) Uani 1 1 d . . . . .
H1SA H 0.174437 0.183316 1.022848 0.057 Uiso 1 1 calc R U . . .
H1SB H 0.224612 0.097480 1.090007 0.057 Uiso 1 1 calc R U . . .
H1SC H 0.194545 0.044343 1.023389 0.057 Uiso 1 1 calc R U . . .
C2S C 0.43412(16) -0.00324(14) 1.01988(9) 0.0278(4) Uani 1 1 d . . . . .
H2SA H 0.406117 -0.069381 1.005488 0.033 Uiso 1 1 calc R U . . .
H2SB H 0.433019 -0.015794 1.073214 0.033 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
Si1 O1 1.6713(10) . ?
Si1 N2 1.7263(12) . ?
Si1 N1 1.7258(13) . ?
Si1 C37 1.8793(15) . ?
O1 C39 1.3918(17) . ?
N1 C1 1.4053(18) . ?
N1 C13 1.4419(18) . ?
N2 C2 1.4052(18) . ?
N2 C25 1.4404(18) . ?
C1 C2 1.362(2) . ?
C1 C5 1.462(2) . ?
C2 C3 1.468(2) . ?
C3 C12 1.369(2) . ?
C3 C4 1.426(2) . ?
C4 C9 1.387(2) . ?
C4 C5 1.424(2) . ?
C5 C6 1.370(2) . ?
C6 C7 1.424(2) . ?
C7 C8 1.365(2) . ?
C8 C9 1.427(2) . ?
C9 C10 1.423(2) . ?
C10 C11 1.370(2) . ?
C11 C12 1.424(2) . ?
C13 C18 1.402(2) . ?
C13 C14 1.408(2) . ?
C14 C15 1.396(2) . ?
C14 C19 1.520(2) . ?
C15 C16 1.377(2) . ?
C16 C17 1.381(2) . ?
C17 C18 1.395(2) . ?
C18 C22 1.522(2) . ?
C19 C20 1.533(2) . ?
C19 C21 1.530(2) . ?
C22 C24 1.520(2) . ?
C22 C23 1.524(2) . ?
C25 C26 1.406(2) . ?
C25 C30 1.404(2) . ?
C26 C27 1.394(2) . ?
C26 C31 1.522(2) . ?
C27 C28 1.380(2) . ?
C28 C29 1.379(2) . ?
C29 C30 1.393(2) . ?
C30 C34 1.521(2) . ?
C31 C32 1.525(2) . ?
C31 C33 1.528(2) . ?
C34 C35 1.530(2) . ?
C34 C36 1.535(2) . ?
C37 C48 1.516(2) . ?
C37 C38 1.512(2) . ?
C38 C39 1.338(2) . ?
C39 C40 1.446(2) . ?
C40 C41 1.332(2) . ?
C41 C42 1.467(2) . ?
C42 C43 1.391(2) . ?
C42 C47 1.400(2) . ?
C43 C44 1.389(2) . ?
C44 C45 1.384(3) . ?
C45 C46 1.377(3) . ?
C46 C47 1.383(2) . ?
C48 C53 1.391(2) . ?
C48 C49 1.395(2) . ?
C49 C50 1.387(2) . ?
C50 C51 1.385(2) . ?
C51 C52 1.383(2) . ?
C52 C53 1.391(2) . ?
O1S C1S 1.413(2) . ?
O1S C2S 1.405(2) . ?
C2S C2S 1.509(3) 2_657 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Si1 N2 110.89(6) . . ?
O1 Si1 N1 112.90(6) . . ?
N2 Si1 N1 94.31(6) . . ?
O1 Si1 C37 95.73(6) . . ?
N2 Si1 C37 127.28(6) . . ?
N1 Si1 C37 116.53(6) . . ?
C39 O1 Si1 109.59(9) . . ?
C1 N1 C13 120.05(12) . . ?
C1 N1 Si1 107.46(9) . . ?
C13 N1 Si1 129.69(10) . . ?
C2 N2 C25 121.77(12) . . ?
C2 N2 Si1 107.40(9) . . ?
C25 N2 Si1 130.43(10) . . ?
C2 C1 N1 114.59(13) . . ?
C2 C1 C5 109.93(13) . . ?
N1 C1 C5 135.20(13) . . ?
C1 C2 N2 114.57(13) . . ?
C1 C2 C3 109.92(13) . . ?
N2 C2 C3 135.38(13) . . ?
C12 C3 C4 118.34(14) . . ?
C12 C3 C2 137.67(15) . . ?
C4 C3 C2 103.99(13) . . ?
C9 C4 C5 123.99(15) . . ?
C9 C4 C3 124.14(14) . . ?
C5 C4 C3 111.83(13) . . ?
C6 C5 C4 118.44(14) . . ?
C6 C5 C1 137.24(14) . . ?
C4 C5 C1 104.31(13) . . ?
C5 C6 C7 118.42(15) . . ?
C8 C7 C6 122.78(15) . . ?
C7 C8 C9 120.13(15) . . ?
C4 C9 C10 116.13(15) . . ?
C4 C9 C8 116.24(15) . . ?
C10 C9 C8 127.61(15) . . ?
C11 C10 C9 120.26(15) . . ?
C10 C11 C12 122.65(16) . . ?
C3 C12 C11 118.48(16) . . ?
C18 C13 C14 122.11(14) . . ?
C18 C13 N1 119.16(13) . . ?
C14 C13 N1 118.72(13) . . ?
C15 C14 C13 117.39(15) . . ?
C15 C14 C19 120.13(14) . . ?
C13 C14 C19 122.49(13) . . ?
C16 C15 C14 121.20(16) . . ?
C15 C16 C17 120.46(16) . . ?
C16 C17 C18 120.99(16) . . ?
C13 C18 C17 117.70(15) . . ?
C13 C18 C22 121.57(14) . . ?
C17 C18 C22 120.66(14) . . ?
C14 C19 C20 111.69(13) . . ?
C14 C19 C21 111.37(14) . . ?
C20 C19 C21 110.39(13) . . ?
C24 C22 C23 110.18(14) . . ?
C24 C22 C18 110.01(14) . . ?
C23 C22 C18 113.72(14) . . ?
C26 C25 C30 121.93(14) . . ?
C26 C25 N2 118.91(13) . . ?
C30 C25 N2 119.15(13) . . ?
C27 C26 C25 117.66(14) . . ?
C27 C26 C31 120.98(14) . . ?
C25 C26 C31 121.35(14) . . ?
C28 C27 C26 121.20(15) . . ?
C27 C28 C29 120.18(15) . . ?
C30 C29 C28 121.30(15) . . ?
C29 C30 C25 117.69(14) . . ?
C29 C30 C34 119.65(14) . . ?
C25 C30 C34 122.66(14) . . ?
C26 C31 C32 113.49(14) . . ?
C26 C31 C33 111.09(13) . . ?
C32 C31 C33 109.30(13) . . ?
C30 C34 C35 110.79(14) . . ?
C30 C34 C36 111.21(13) . . ?
C35 C34 C36 110.77(13) . . ?
C48 C37 C38 110.46(12) . . ?
C48 C37 Si1 117.94(10) . . ?
C38 C37 Si1 99.00(10) . . ?
C39 C38 C37 116.27(13) . . ?
C38 C39 O1 116.71(13) . . ?
C38 C39 C40 127.01(14) . . ?
O1 C39 C40 116.25(13) . . ?
C41 C40 C39 124.62(15) . . ?
C40 C41 C42 126.07(15) . . ?
C43 C42 C47 117.72(15) . . ?
C43 C42 C41 119.82(16) . . ?
C47 C42 C41 122.42(15) . . ?
C42 C43 C44 121.32(19) . . ?
C45 C44 C43 119.80(19) . . ?
C44 C45 C46 119.81(17) . . ?
C45 C46 C47 120.36(19) . . ?
C46 C47 C42 120.98(17) . . ?
C53 C48 C49 118.51(14) . . ?
C53 C48 C37 120.90(14) . . ?
C49 C48 C37 120.49(13) . . ?
C50 C49 C48 120.87(14) . . ?
C49 C50 C51 119.92(15) . . ?
C52 C51 C50 119.93(15) . . ?
C53 C52 C51 120.05(15) . . ?
C52 C53 C48 120.71(15) . . ?
C1S O1S C2S 112.43(13) . . ?
O1S C2S C2S 107.85(16) . 2_657 ?

_refine_diff_density_max         0.389
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_sibianchcl3_autored_a
_database_code_depnum_ccdc_archive 'CCDC 2395001'
loop_
_audit_author_name
_audit_author_address
'Evgeny Baranov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2024-10-31 deposited with the CCDC.	2025-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H41 Cl3 N2 Si'
_chemical_formula_weight         648.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   17.5347(3)
_cell_length_b                   12.8904(2)
_cell_length_c                   15.1094(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.008(2)
_cell_angle_gamma                90
_cell_volume                     3373.05(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    18641
_cell_measurement_theta_min      1.7690
_cell_measurement_theta_max      31.8990

_exptl_crystal_description       rhombus
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.570
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    0.336
_shelx_estimated_absorpt_T_min   0.832
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66004
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.969
_diffrn_reflns_theta_max         30.506
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10295
_reflns_number_gt                7943
_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       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0613P)²+1.5438P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10295
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1264
_refine_ls_wR_factor_gt          0.1151
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.78389(2) 0.48434(3) 0.60755(3) 0.02017(9) Uani 1 1 d . . . . .
Cl1 Cl 0.75365(3) 0.39531(4) 0.49506(3) 0.03839(11) Uani 1 1 d . . . . .
Cl2 Cl 0.87518(3) 0.60962(5) 0.49512(3) 0.04695(13) Uani 1 1 d . . . . .
Cl3 Cl 0.94987(3) 0.43452(5) 0.59913(3) 0.04615(13) Uani 1 1 d . . . . .
N1 N 0.71603(7) 0.57713(9) 0.62143(8) 0.0189(2) Uani 1 1 d . . . . .
N2 N 0.77886(7) 0.41896(9) 0.70565(8) 0.0194(2) Uani 1 1 d . . . . .
C1 C 0.68011(8) 0.54322(11) 0.69300(9) 0.0188(2) Uani 1 1 d . . . . .
C2 C 0.71340(8) 0.45810(11) 0.73776(9) 0.0190(3) Uani 1 1 d . . . . .
C3 C 0.66617(8) 0.42292(11) 0.80349(10) 0.0214(3) Uani 1 1 d . . . . .
C4 C 0.60291(8) 0.49380(12) 0.79413(10) 0.0218(3) Uani 1 1 d . . . . .
C5 C 0.60903(8) 0.57030(11) 0.72748(9) 0.0203(3) Uani 1 1 d . . . . .
C6 C 0.55344(9) 0.64630(13) 0.71316(10) 0.0259(3) Uani 1 1 d . . . . .
H6A H 0.556127 0.699572 0.670306 0.031 Uiso 1 1 calc R U . . .
C7 C 0.49165(9) 0.64316(15) 0.76424(11) 0.0313(4) Uani 1 1 d . . . . .
H7A H 0.452818 0.695087 0.754179 0.038 Uiso 1 1 calc R U . . .
C8 C 0.48600(9) 0.56812(15) 0.82738(11) 0.0320(4) Uani 1 1 d . . . . .
H8A H 0.443683 0.568724 0.859696 0.038 Uiso 1 1 calc R U . . .
C9 C 0.54337(9) 0.48939(13) 0.84458(10) 0.0265(3) Uani 1 1 d . . . . .
C10 C 0.54697(10) 0.40706(15) 0.90840(11) 0.0333(4) Uani 1 1 d . . . . .
H10A H 0.507190 0.399448 0.943972 0.040 Uiso 1 1 calc R U . . .
C11 C 0.60767(11) 0.33920(14) 0.91832(12) 0.0337(4) Uani 1 1 d . . . . .
H11A H 0.609086 0.285368 0.961488 0.040 Uiso 1 1 calc R U . . .
C12 C 0.66884(10) 0.34578(13) 0.86672(11) 0.0279(3) Uani 1 1 d . . . . .
H12A H 0.710555 0.297953 0.875788 0.033 Uiso 1 1 calc R U . . .
C13 C 0.70139(8) 0.67878(11) 0.58270(9) 0.0194(3) Uani 1 1 d . . . . .
C14 C 0.64423(8) 0.69197(12) 0.50736(10) 0.0222(3) Uani 1 1 d . . . . .
C15 C 0.63301(9) 0.79136(13) 0.47102(11) 0.0288(3) Uani 1 1 d . . . . .
H15A H 0.595452 0.801718 0.419230 0.035 Uiso 1 1 calc R U . . .
C16 C 0.67548(10) 0.87509(13) 0.50890(12) 0.0323(4) Uani 1 1 d . . . . .
H16A H 0.666623 0.942281 0.483538 0.039 Uiso 1 1 calc R U . . .
C17 C 0.73077(10) 0.86081(12) 0.58361(12) 0.0290(3) Uani 1 1 d . . . . .
H17A H 0.759590 0.918748 0.609310 0.035 Uiso 1 1 calc R U . . .
C18 C 0.74514(9) 0.76312(11) 0.62209(10) 0.0228(3) Uani 1 1 d . . . . .
C19 C 0.59519(9) 0.60326(12) 0.46384(11) 0.0268(3) Uani 1 1 d . . . . .
H19A H 0.606543 0.540489 0.502553 0.032 Uiso 1 1 calc R U . . .
C20 C 0.50854(10) 0.62676(15) 0.45599(14) 0.0379(4) Uani 1 1 d . . . . .
H20A H 0.478803 0.567927 0.427664 0.057 Uiso 1 1 calc R U . . .
H20B H 0.495287 0.638254 0.515873 0.057 Uiso 1 1 calc R U . . .
H20C H 0.496227 0.689115 0.419430 0.057 Uiso 1 1 calc R U . . .
C21 C 0.61537(13) 0.57802(17) 0.37147(13) 0.0437(5) Uani 1 1 d . . . . .
H21A H 0.582969 0.520617 0.344862 0.065 Uiso 1 1 calc R U . . .
H21B H 0.606224 0.639247 0.332817 0.065 Uiso 1 1 calc R U . . .
H21C H 0.669852 0.558009 0.377481 0.065 Uiso 1 1 calc R U . . .
C22 C 0.80508(10) 0.75159(12) 0.70545(11) 0.0301(3) Uani 1 1 d . . . . .
H22A H 0.819485 0.676561 0.711252 0.036 Uiso 1 1 calc R U . . .
C23 C 0.77074(14) 0.78166(18) 0.78859(13) 0.0489(5) Uani 1 1 d . . . . .
H23A H 0.810047 0.773857 0.841908 0.073 Uiso 1 1 calc R U . . .
H23B H 0.753369 0.853975 0.783380 0.073 Uiso 1 1 calc R U . . .
H23C H 0.726738 0.736460 0.793872 0.073 Uiso 1 1 calc R U . . .
C24 C 0.87884(12) 0.81289(18) 0.70031(17) 0.0514(6) Uani 1 1 d . . . . .
H24A H 0.915420 0.802701 0.755671 0.077 Uiso 1 1 calc R U . . .
H24B H 0.902039 0.788489 0.649143 0.077 Uiso 1 1 calc R U . . .
H24C H 0.866377 0.886793 0.692802 0.077 Uiso 1 1 calc R U . . .
C25 C 0.83206(8) 0.35295(11) 0.76265(10) 0.0211(3) Uani 1 1 d . . . . .
C26 C 0.82899(9) 0.24538(12) 0.74967(11) 0.0264(3) Uani 1 1 d . . . . .
C27 C 0.87932(10) 0.18352(13) 0.80806(13) 0.0343(4) Uani 1 1 d . . . . .
H27A H 0.878726 0.110447 0.799795 0.041 Uiso 1 1 calc R U . . .
C28 C 0.92984(10) 0.22639(15) 0.87744(13) 0.0369(4) Uani 1 1 d . . . . .
H28A H 0.962980 0.182927 0.917157 0.044 Uiso 1 1 calc R U . . .
C29 C 0.93222(10) 0.33294(15) 0.88918(12) 0.0334(4) Uani 1 1 d . . . . .
H29A H 0.967423 0.361989 0.936937 0.040 Uiso 1 1 calc R U . . .
C30 C 0.88393(9) 0.39821(12) 0.83224(10) 0.0250(3) Uani 1 1 d . . . . .
C31 C 0.77331(10) 0.19493(13) 0.67536(14) 0.0346(4) Uani 1 1 d . . . . .
H31A H 0.737996 0.250029 0.645871 0.042 Uiso 1 1 calc R U . . .
C32 C 0.72374(12) 0.11276(16) 0.71272(19) 0.0521(6) Uani 1 1 d . . . . .
H32A H 0.688313 0.081399 0.663363 0.078 Uiso 1 1 calc R U . . .
H32B H 0.757261 0.058937 0.743755 0.078 Uiso 1 1 calc R U . . .
H32C H 0.693971 0.145409 0.754912 0.078 Uiso 1 1 calc R U . . .
C33 C 0.81638(12) 0.14828(15) 0.60461(14) 0.0419(4) Uani 1 1 d . . . . .
H33A H 0.779296 0.116124 0.557281 0.063 Uiso 1 1 calc R U . . .
H33B H 0.844708 0.203103 0.578689 0.063 Uiso 1 1 calc R U . . .
H33C H 0.852798 0.095659 0.632409 0.063 Uiso 1 1 calc R U . . .
C34 C 0.88846(10) 0.51479(13) 0.84700(11) 0.0290(3) Uani 1 1 d . . . . .
H34A H 0.853389 0.548157 0.796422 0.035 Uiso 1 1 calc R U . . .
C35 C 0.85976(13) 0.54490(16) 0.93389(13) 0.0422(4) Uani 1 1 d . . . . .
H35A H 0.863281 0.620307 0.941766 0.063 Uiso 1 1 calc R U . . .
H35B H 0.805907 0.522988 0.931014 0.063 Uiso 1 1 calc R U . . .
H35C H 0.891669 0.510736 0.984623 0.063 Uiso 1 1 calc R U . . .
C36 C 0.97008(12) 0.55615(17) 0.84525(14) 0.0443(5) Uani 1 1 d . . . . .
H36A H 0.970888 0.631336 0.854953 0.066 Uiso 1 1 calc R U . . .
H36B H 1.006239 0.522678 0.892732 0.066 Uiso 1 1 calc R U . . .
H36C H 0.985350 0.540897 0.786939 0.066 Uiso 1 1 calc R U . . .
C37 C 0.88233(9) 0.53687(14) 0.59684(11) 0.0297(3) Uani 1 1 d . . . . .
H37A H 0.899548 0.584330 0.648461 0.036 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
Si1 N2 1.7193(13) . ?
Si1 N1 1.7230(12) . ?
Si1 C37 1.8846(17) . ?
Si1 Cl1 2.0506(6) . ?
Cl2 C37 1.7880(17) . ?
Cl3 C37 1.7696(17) . ?
N1 C1 1.4038(18) . ?
N1 C13 1.4416(17) . ?
N2 C2 1.4077(18) . ?
N2 C25 1.4438(18) . ?
C1 C2 1.3705(19) . ?
C1 C5 1.4663(19) . ?
C2 C3 1.4613(19) . ?
C3 C12 1.375(2) . ?
C3 C4 1.427(2) . ?
C4 C9 1.387(2) . ?
C4 C5 1.425(2) . ?
C5 C6 1.375(2) . ?
C6 C7 1.426(2) . ?
C7 C8 1.373(3) . ?
C8 C9 1.424(2) . ?
C9 C10 1.429(2) . ?
C10 C11 1.368(3) . ?
C11 C12 1.424(2) . ?
C13 C14 1.404(2) . ?
C13 C18 1.408(2) . ?
C14 C15 1.396(2) . ?
C14 C19 1.517(2) . ?
C15 C16 1.383(2) . ?
C16 C17 1.380(2) . ?
C17 C18 1.393(2) . ?
C18 C22 1.516(2) . ?
C19 C21 1.527(3) . ?
C19 C20 1.536(2) . ?
C22 C23 1.526(3) . ?
C22 C24 1.528(3) . ?
C25 C26 1.400(2) . ?
C25 C30 1.405(2) . ?
C26 C27 1.396(2) . ?
C26 C31 1.514(2) . ?
C27 C28 1.378(3) . ?
C28 C29 1.385(3) . ?
C29 C30 1.392(2) . ?
C30 C34 1.519(2) . ?
C31 C33 1.526(3) . ?
C31 C32 1.533(3) . ?
C34 C35 1.528(3) . ?
C34 C36 1.531(3) . ?

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
N2 Si1 N1 96.07(6) . . ?
N2 Si1 C37 114.93(7) . . ?
N1 Si1 C37 114.86(7) . . ?
N2 Si1 Cl1 113.50(5) . . ?
N1 Si1 Cl1 113.30(5) . . ?
C37 Si1 Cl1 104.56(6) . . ?
C1 N1 C13 121.53(11) . . ?
C1 N1 Si1 106.22(9) . . ?
C13 N1 Si1 131.61(10) . . ?
C2 N2 C25 119.42(12) . . ?
C2 N2 Si1 106.03(9) . . ?
C25 N2 Si1 133.44(10) . . ?
C2 C1 N1 114.94(12) . . ?
C2 C1 C5 109.59(12) . . ?
N1 C1 C5 135.11(13) . . ?
C1 C2 N2 115.10(12) . . ?
C1 C2 C3 109.93(12) . . ?
N2 C2 C3 134.62(13) . . ?
C12 C3 C4 118.25(14) . . ?
C12 C3 C2 137.36(14) . . ?
C4 C3 C2 104.39(12) . . ?
C9 C4 C5 124.27(14) . . ?
C9 C4 C3 124.03(14) . . ?
C5 C4 C3 111.69(12) . . ?
C6 C5 C4 118.30(13) . . ?
C6 C5 C1 137.29(14) . . ?
C4 C5 C1 104.39(12) . . ?
C5 C6 C7 118.33(15) . . ?
C8 C7 C6 122.67(15) . . ?
C7 C8 C9 120.21(15) . . ?
C4 C9 C8 116.20(15) . . ?
C4 C9 C10 116.36(15) . . ?
C8 C9 C10 127.44(15) . . ?
C11 C10 C9 120.03(15) . . ?
C10 C11 C12 122.82(16) . . ?
C3 C12 C11 118.49(15) . . ?
C14 C13 C18 121.46(13) . . ?
C14 C13 N1 119.88(13) . . ?
C18 C13 N1 118.66(12) . . ?
C15 C14 C13 117.95(14) . . ?
C15 C14 C19 119.07(13) . . ?
C13 C14 C19 122.97(13) . . ?
C16 C15 C14 121.32(14) . . ?
C17 C16 C15 119.87(15) . . ?
C16 C17 C18 121.32(15) . . ?
C17 C18 C13 118.07(14) . . ?
C17 C18 C22 119.46(14) . . ?
C13 C18 C22 122.45(13) . . ?
C14 C19 C21 111.09(14) . . ?
C14 C19 C20 111.81(14) . . ?
C21 C19 C20 109.84(15) . . ?
C18 C22 C23 110.33(15) . . ?
C18 C22 C24 112.91(15) . . ?
C23 C22 C24 110.91(17) . . ?
C26 C25 C30 121.48(14) . . ?
C26 C25 N2 119.53(13) . . ?
C30 C25 N2 118.94(13) . . ?
C27 C26 C25 118.06(15) . . ?
C27 C26 C31 119.57(15) . . ?
C25 C26 C31 122.36(14) . . ?
C28 C27 C26 121.28(16) . . ?
C27 C28 C29 119.88(16) . . ?
C28 C29 C30 121.15(16) . . ?
C29 C30 C25 118.13(15) . . ?
C29 C30 C34 119.63(15) . . ?
C25 C30 C34 122.23(13) . . ?
C26 C31 C33 110.87(15) . . ?
C26 C31 C32 111.14(17) . . ?
C33 C31 C32 110.92(15) . . ?
C30 C34 C35 111.15(15) . . ?
C30 C34 C36 111.67(15) . . ?
C35 C34 C36 111.15(15) . . ?
Cl3 C37 Cl2 111.38(9) . . ?
Cl3 C37 Si1 110.46(10) . . ?
Cl2 C37 Si1 108.68(9) . . ?

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
N2 Si1 N1 C1 -11.36(10) . . . . ?
C37 Si1 N1 C1 -132.45(10) . . . . ?
Cl1 Si1 N1 C1 107.47(9) . . . . ?
N2 Si1 N1 C13 159.28(13) . . . . ?
C37 Si1 N1 C13 38.19(15) . . . . ?
Cl1 Si1 N1 C13 -81.88(13) . . . . ?
N1 Si1 N2 C2 11.72(10) . . . . ?
C37 Si1 N2 C2 132.75(10) . . . . ?
Cl1 Si1 N2 C2 -106.97(9) . . . . ?
N1 Si1 N2 C25 -155.66(14) . . . . ?
C37 Si1 N2 C25 -34.63(16) . . . . ?
Cl1 Si1 N2 C25 85.65(14) . . . . ?
C13 N1 C1 C2 -163.88(13) . . . . ?
Si1 N1 C1 C2 7.92(15) . . . . ?
C13 N1 C1 C5 23.9(2) . . . . ?
Si1 N1 C1 C5 -164.26(14) . . . . ?
N1 C1 C2 N2 0.77(18) . . . . ?
C5 C1 C2 N2 174.92(12) . . . . ?
N1 C1 C2 C3 -173.43(12) . . . . ?
C5 C1 C2 C3 0.72(16) . . . . ?
C25 N2 C2 C1 160.45(13) . . . . ?
Si1 N2 C2 C1 -9.06(15) . . . . ?
C25 N2 C2 C3 -27.2(2) . . . . ?
Si1 N2 C2 C3 163.27(14) . . . . ?
C1 C2 C3 C12 -179.21(18) . . . . ?
N2 C2 C3 C12 8.2(3) . . . . ?
C1 C2 C3 C4 -0.15(16) . . . . ?
N2 C2 C3 C4 -172.76(15) . . . . ?
C12 C3 C4 C9 -0.5(2) . . . . ?
C2 C3 C4 C9 -179.74(14) . . . . ?
C12 C3 C4 C5 178.77(13) . . . . ?
C2 C3 C4 C5 -0.51(16) . . . . ?
C9 C4 C5 C6 1.5(2) . . . . ?
C3 C4 C5 C6 -177.76(13) . . . . ?
C9 C4 C5 C1 -179.86(14) . . . . ?
C3 C4 C5 C1 0.91(16) . . . . ?
C2 C1 C5 C6 177.29(17) . . . . ?
N1 C1 C5 C6 -10.2(3) . . . . ?
C2 C1 C5 C4 -0.99(16) . . . . ?
N1 C1 C5 C4 171.49(15) . . . . ?
C4 C5 C6 C7 -1.4(2) . . . . ?
C1 C5 C6 C7 -179.55(16) . . . . ?
C5 C6 C7 C8 0.6(2) . . . . ?
C6 C7 C8 C9 0.3(3) . . . . ?
C5 C4 C9 C8 -0.5(2) . . . . ?
C3 C4 C9 C8 178.62(14) . . . . ?
C5 C4 C9 C10 -179.94(14) . . . . ?
C3 C4 C9 C10 -0.8(2) . . . . ?
C7 C8 C9 C4 -0.4(2) . . . . ?
C7 C8 C9 C10 178.97(16) . . . . ?
C4 C9 C10 C11 1.3(2) . . . . ?
C8 C9 C10 C11 -178.10(16) . . . . ?
C9 C10 C11 C12 -0.5(3) . . . . ?
C4 C3 C12 C11 1.3(2) . . . . ?
C2 C3 C12 C11 -179.77(17) . . . . ?
C10 C11 C12 C3 -0.8(3) . . . . ?
C1 N1 C13 C14 -94.05(17) . . . . ?
Si1 N1 C13 C14 96.50(16) . . . . ?
C1 N1 C13 C18 85.75(17) . . . . ?
Si1 N1 C13 C18 -83.70(17) . . . . ?
C18 C13 C14 C15 1.4(2) . . . . ?
N1 C13 C14 C15 -178.79(14) . . . . ?
C18 C13 C14 C19 -179.15(14) . . . . ?
N1 C13 C14 C19 0.6(2) . . . . ?
C13 C14 C15 C16 -1.4(2) . . . . ?
C19 C14 C15 C16 179.12(16) . . . . ?
C14 C15 C16 C17 0.7(3) . . . . ?
C15 C16 C17 C18 0.2(3) . . . . ?
C16 C17 C18 C13 -0.2(2) . . . . ?
C16 C17 C18 C22 -178.54(16) . . . . ?
C14 C13 C18 C17 -0.6(2) . . . . ?
N1 C13 C18 C17 179.56(14) . . . . ?
C14 C13 C18 C22 177.68(14) . . . . ?
N1 C13 C18 C22 -2.1(2) . . . . ?
C15 C14 C19 C21 68.4(2) . . . . ?
C13 C14 C19 C21 -111.03(17) . . . . ?
C15 C14 C19 C20 -54.7(2) . . . . ?
C13 C14 C19 C20 125.86(16) . . . . ?
C17 C18 C22 C23 81.1(2) . . . . ?
C13 C18 C22 C23 -97.16(18) . . . . ?
C17 C18 C22 C24 -43.6(2) . . . . ?
C13 C18 C22 C24 138.10(17) . . . . ?
C2 N2 C25 C26 101.07(16) . . . . ?
Si1 N2 C25 C26 -92.88(17) . . . . ?
C2 N2 C25 C30 -76.56(17) . . . . ?
Si1 N2 C25 C30 89.49(17) . . . . ?
C30 C25 C26 C27 -0.1(2) . . . . ?
N2 C25 C26 C27 -177.66(14) . . . . ?
C30 C25 C26 C31 179.73(15) . . . . ?
N2 C25 C26 C31 2.2(2) . . . . ?
C25 C26 C27 C28 1.0(3) . . . . ?
C31 C26 C27 C28 -178.82(17) . . . . ?
C26 C27 C28 C29 -1.2(3) . . . . ?
C27 C28 C29 C30 0.4(3) . . . . ?
C28 C29 C30 C25 0.5(3) . . . . ?
C28 C29 C30 C34 -179.74(17) . . . . ?
C26 C25 C30 C29 -0.6(2) . . . . ?
N2 C25 C30 C29 176.95(14) . . . . ?
C26 C25 C30 C34 179.60(15) . . . . ?
N2 C25 C30 C34 -2.8(2) . . . . ?
C27 C26 C31 C33 -69.0(2) . . . . ?
C25 C26 C31 C33 111.19(18) . . . . ?
C27 C26 C31 C32 54.9(2) . . . . ?
C25 C26 C31 C32 -124.94(17) . . . . ?
C29 C30 C34 C35 -67.9(2) . . . . ?
C25 C30 C34 C35 111.92(17) . . . . ?
C29 C30 C34 C36 56.9(2) . . . . ?
C25 C30 C34 C36 -123.33(16) . . . . ?
N2 Si1 C37 Cl3 61.52(11) . . . . ?
N1 Si1 C37 Cl3 171.63(7) . . . . ?
Cl1 Si1 C37 Cl3 -63.58(9) . . . . ?
N2 Si1 C37 Cl2 -176.01(7) . . . . ?
N1 Si1 C37 Cl2 -65.90(10) . . . . ?
Cl1 Si1 C37 Cl2 58.89(9) . . . . ?

_refine_diff_density_max         0.835
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.058

