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#$Date: 2025-04-05 06:15:08 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298917 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/78/7717859.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7717859
loop_
_publ_author_name
'Dodonov, Vladimir A.'
'Kryuchenkova, Alina A.'
'Kushnerova, Olga A.'
'Baranov, Evgeny V.'
'Zhao, Yanxia'
'Osmanov, Vladimir K.'
'Fedushkin, Igor L.'
_publ_section_title
;
 Cooperative and non-cooperative additions involving a silicon atom and a
 redox-active ligand.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3921
_journal_page_last               3929
_journal_paper_doi               10.1039/d4dt03409k
_journal_volume                  54
_journal_year                    2025
_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
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-10-31 deposited with the CCDC.	2025-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.547(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8470(4)
_cell_length_b                   31.9750(6)
_cell_length_c                   19.4524(6)
_cell_measurement_reflns_used    18486
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.05
_cell_measurement_theta_min      2.48
_cell_volume                     7799.9(4)
_computing_cell_refinement       'CAP 43.121a'
_computing_data_collection       'CAP 43.121a'
_computing_data_reduction        'CAP 43.121a'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_structure_solution    'SHELXT 2018/2'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku OD Xcalibur E'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0976
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            154942
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.064
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.391
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'CAP 43.121a'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_description       prism
_exptl_crystal_F_000             3052
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1028
_refine_ls_number_reflns         17208
_refine_ls_number_restraints     1162
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0230P)²+15.6000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1207
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13242
_reflns_number_total             17208
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03409k3.cif
_cod_data_source_block           sesibiancnphf
_cod_depositor_comments
'Adding full bibliography for 7717857--7717862.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7717859
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.751
_shelx_estimated_absorpt_t_max   0.928
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'
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
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'
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 . . ?
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 . ?
