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#$Date: 2024-04-05 02:28:36 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290948 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/55/7715505.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_7715505
loop_
_publ_author_name
'Tran, Phuong M.'
'Wang, Yuzhong'
'Lahm, Mitchell E.'
'Wei, Pingrong'
'Schaefer, 3rd, Henry F'
'Robinson, Gregory H.'
_publ_section_title
;
 Unusual nucleophilic reactivity of a dithiolene-based N-heterocyclic
 silane.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6178
_journal_page_last               6183
_journal_paper_doi               10.1039/d3dt03843b
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C67 H86 B2 I6 N4 S3 Si'
_chemical_formula_weight         1854.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-01-23 deposited with the CCDC.	2024-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.17(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.950(19)
_cell_length_b                   12.762(11)
_cell_length_c                   28.79(2)
_cell_measurement_reflns_used    4581
_cell_measurement_temperature    135(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.21
_cell_volume                     7552(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      135(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Quest PHOTON 100 CMOS'
_diffrn_measurement_method       'Omega/phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1128
_diffrn_reflns_av_unetI/netI     0.1720
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            35959
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         1.751
_diffrn_source                   Imus
_exptl_absorpt_coefficient_mu    2.606
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_description       plate
_exptl_crystal_F_000             3624
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.873
_refine_diff_density_min         -1.282
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     738
_refine_ls_number_reflns         13805
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1552
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0210P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.1052
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7518
_reflns_number_total             13805
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03843b2.cif
_cod_data_source_block           j1_a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7715503--7715508.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7715505
_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   0.624
_shelx_estimated_absorpt_t_max   0.903
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'
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
I1 I 0.35472(3) 0.86049(4) 0.70792(2) 0.02346(16) Uani 1 1 d . . . . .
I2 I 0.34559(3) 0.71714(5) 0.59880(2) 0.02824(18) Uani 1 1 d . . . . .
I3 I 0.41176(3) 0.98439(4) 0.60792(2) 0.02944(18) Uani 1 1 d . . . . .
I4 I 0.71852(3) 0.94198(4) 0.52397(2) 0.02835(18) Uani 1 1 d . . . . .
I5 I 1.01308(3) 0.47866(5) 0.56548(2) 0.0388(2) Uani 1 1 d . . . . .
I6 I 0.97644(3) 0.28576(5) 0.64952(3) 0.0449(2) Uani 1 1 d . . . . .
Si1 Si 0.73660(11) 0.79123(18) 0.57500(8) 0.0142(6) Uani 1 1 d . . . . .
S1 S 0.48714(10) 0.78896(17) 0.68095(8) 0.0184(6) Uani 1 1 d . . . . .
S2 S 0.73400(10) 0.83481(17) 0.64719(8) 0.0201(6) Uani 1 1 d . . . . .
S3 S 0.65594(10) 0.68343(16) 0.56106(8) 0.0187(6) Uani 1 1 d . . . . .
B1 B 0.4039(5) 0.8338(7) 0.6449(4) 0.020(3) Uani 1 1 d . . . . .
B2 B 0.9524(5) 0.4296(8) 0.6123(4) 0.021(3) Uani 1 1 d . . . . .
N1 N 0.6069(3) 0.8350(4) 0.6657(2) 0.0079(16) Uani 1 1 d . . . . .
N2 N 0.5554(3) 0.7350(5) 0.6090(2) 0.0114(16) Uani 1 1 d . . . . .
N3 N 0.8066(3) 0.7298(5) 0.5693(2) 0.0152(17) Uani 1 1 d . . . . .
N4 N 0.8978(3) 0.4873(5) 0.6176(2) 0.0157(17) Uani 1 1 d . . . . .
C1 C 0.5478(4) 0.7902(6) 0.6478(3) 0.0098(19) Uani 1 1 d . U . . .
C2 C 0.6508(4) 0.8063(6) 0.6377(3) 0.010(2) Uani 1 1 d . U . . .
C3 C 0.6204(4) 0.7442(6) 0.6033(3) 0.014(2) Uani 1 1 d . . . . .
C4 C 0.5098(4) 0.6632(6) 0.5805(3) 0.011(2) Uani 1 1 d . . . . .
C5 C 0.5013(4) 0.5641(6) 0.6002(3) 0.018(2) Uani 1 1 d . . . . .
C6 C 0.4604(4) 0.4965(7) 0.5714(3) 0.024(2) Uani 1 1 d . . . . .
H6 H 0.451586 0.429740 0.583339 0.029 Uiso 1 1 calc R U . . .
C7 C 0.4320(4) 0.5230(7) 0.5260(3) 0.026(2) Uani 1 1 d . U . . .
H7 H 0.404995 0.473209 0.506977 0.031 Uiso 1 1 calc R U . . .
C8 C 0.4414(4) 0.6190(7) 0.5070(3) 0.022(2) Uani 1 1 d . . . . .
H8 H 0.421074 0.635060 0.475405 0.026 Uiso 1 1 calc R U . . .
C9 C 0.4808(4) 0.6930(6) 0.5344(3) 0.016(2) Uani 1 1 d . . . . .
C10 C 0.4899(4) 0.8001(6) 0.5132(3) 0.025(2) Uani 1 1 d . . . . .
H10 H 0.514698 0.846450 0.538386 0.029 Uiso 1 1 calc R U . . .
C11 C 0.5262(4) 0.7923(7) 0.4730(3) 0.041(3) Uani 1 1 d . . . . .
H11A H 0.531163 0.862426 0.460253 0.061 Uiso 1 1 calc R U . . .
H11B H 0.569295 0.761837 0.484619 0.061 Uiso 1 1 calc R U . . .
H11C H 0.501873 0.747685 0.448023 0.061 Uiso 1 1 calc R U . . .
C12 C 0.4238(5) 0.8510(7) 0.4931(3) 0.042(3) Uani 1 1 d . . . . .
H12A H 0.398553 0.857456 0.518281 0.063 Uiso 1 1 calc R U . . .
H12B H 0.430764 0.920657 0.480681 0.063 Uiso 1 1 calc R U . . .
H12C H 0.399922 0.807232 0.467552 0.063 Uiso 1 1 calc R U . . .
C13 C 0.5363(4) 0.5310(7) 0.6489(3) 0.022(2) Uani 1 1 d . . . . .
H13 H 0.555056 0.595293 0.666216 0.026 Uiso 1 1 calc R U . . .
C14 C 0.4913(4) 0.4800(7) 0.6778(3) 0.039(3) Uani 1 1 d . . . . .
H14A H 0.516311 0.460157 0.708966 0.058 Uiso 1 1 calc R U . . .
H14B H 0.457071 0.529642 0.681835 0.058 Uiso 1 1 calc R U . . .
H14C H 0.471489 0.417384 0.661337 0.058 Uiso 1 1 calc R U . . .
C15 C 0.5921(5) 0.4589(7) 0.6444(3) 0.041(3) Uani 1 1 d . . . . .
H15A H 0.614791 0.437402 0.675934 0.062 Uiso 1 1 calc R U . . .
H15B H 0.575183 0.396823 0.626001 0.062 Uiso 1 1 calc R U . . .
H15C H 0.622498 0.495892 0.628162 0.062 Uiso 1 1 calc R U . . .
C16 C 0.6259(4) 0.8929(6) 0.7094(3) 0.011(2) Uani 1 1 d . U . . .
C17 C 0.6489(4) 0.8350(6) 0.7507(3) 0.014(2) Uani 1 1 d . . . . .
C18 C 0.6703(4) 0.8922(7) 0.7916(3) 0.025(2) Uani 1 1 d . . . . .
H18 H 0.685105 0.855657 0.820459 0.030 Uiso 1 1 calc R U . . .
C19 C 0.6708(4) 0.9996(7) 0.7921(3) 0.030(3) Uani 1 1 d . . . . .
H19 H 0.687182 1.036337 0.820590 0.036 Uiso 1 1 calc R U . . .
C20 C 0.6474(4) 1.0539(7) 0.7510(3) 0.027(2) Uani 1 1 d . . . . .
H20 H 0.646880 1.128348 0.751785 0.032 Uiso 1 1 calc R U . . .
C21 C 0.6243(4) 1.0026(6) 0.7084(3) 0.015(2) Uani 1 1 d . . . . .
C22 C 0.5998(4) 1.0644(6) 0.6641(3) 0.023(2) Uani 1 1 d . . . . .
H22 H 0.575579 1.015403 0.639812 0.027 Uiso 1 1 calc R U . . .
C23 C 0.5530(4) 1.1512(6) 0.6724(3) 0.033(3) Uani 1 1 d . . . . .
H23A H 0.516987 1.120565 0.685073 0.049 Uiso 1 1 calc R U . . .
H23B H 0.576203 1.201895 0.695180 0.049 Uiso 1 1 calc R U . . .
H23C H 0.535817 1.186654 0.642444 0.049 Uiso 1 1 calc R U . . .
C24 C 0.6558(5) 1.1105(7) 0.6446(3) 0.040(3) Uani 1 1 d . . . . .
H24A H 0.685480 1.054387 0.639331 0.059 Uiso 1 1 calc R U . . .
H24B H 0.638816 1.145938 0.614498 0.059 Uiso 1 1 calc R U . . .
H24C H 0.679202 1.161178 0.667234 0.059 Uiso 1 1 calc R U . . .
C25 C 0.6483(4) 0.7162(6) 0.7526(3) 0.022(2) Uani 1 1 d . . . . .
H25 H 0.629928 0.689859 0.720007 0.026 Uiso 1 1 calc R U . . .
C26 C 0.7169(4) 0.6729(7) 0.7671(4) 0.041(3) Uani 1 1 d . . . . .
H26A H 0.743914 0.699026 0.745318 0.062 Uiso 1 1 calc R U . . .
H26B H 0.735486 0.695539 0.799366 0.062 Uiso 1 1 calc R U . . .
H26C H 0.715529 0.596148 0.765800 0.062 Uiso 1 1 calc R U . . .
C27 C 0.6052(5) 0.6780(7) 0.7850(4) 0.045(3) Uani 1 1 d . . . . .
H27A H 0.561445 0.707013 0.774856 0.068 Uiso 1 1 calc R U . . .
H27B H 0.603092 0.601295 0.783857 0.068 Uiso 1 1 calc R U . . .
H27C H 0.623048 0.700686 0.817424 0.068 Uiso 1 1 calc R U . . .
C28 C 0.8258(4) 0.6374(6) 0.5962(3) 0.014(2) Uani 1 1 d . . . . .
H28 H 0.800653 0.615083 0.618548 0.016 Uiso 1 1 calc R U . . .
C29 C 0.8774(4) 0.5815(6) 0.5912(3) 0.014(2) Uani 1 1 d . . . . .
H29 H 0.902353 0.604943 0.568998 0.017 Uiso 1 1 calc R U . . .
C30 C 0.8565(4) 0.4556(6) 0.6496(3) 0.018(2) Uani 1 1 d . . . . .
C31 C 0.8696(4) 0.4950(6) 0.6962(3) 0.023(2) Uani 1 1 d . . . . .
C32 C 0.8266(5) 0.4664(7) 0.7249(3) 0.033(3) Uani 1 1 d . . . . .
H32 H 0.834489 0.490231 0.756808 0.040 Uiso 1 1 calc R U . . .
C33 C 0.7723(5) 0.4039(7) 0.7088(4) 0.037(3) Uani 1 1 d . . . . .
H33 H 0.743159 0.386523 0.729152 0.045 Uiso 1 1 calc R U . . .
C34 C 0.7615(4) 0.3677(7) 0.6629(4) 0.031(3) Uani 1 1 d . . . . .
H34 H 0.724656 0.324638 0.652080 0.037 Uiso 1 1 calc R U . . .
C35 C 0.8024(4) 0.3919(6) 0.6321(3) 0.018(2) Uani 1 1 d . . . . .
C36 C 0.7892(4) 0.3494(6) 0.5829(3) 0.021(2) Uani 1 1 d . . . . .
H36 H 0.824892 0.373774 0.566880 0.026 Uiso 1 1 calc R U . . .
C37 C 0.7246(4) 0.3904(7) 0.5543(3) 0.045(3) Uani 1 1 d . . . . .
H37A H 0.717491 0.361107 0.522211 0.068 Uiso 1 1 calc R U . . .
H37B H 0.688948 0.369332 0.569772 0.068 Uiso 1 1 calc R U . . .
H37C H 0.726197 0.467048 0.552520 0.068 Uiso 1 1 calc R U . . .
C38 C 0.7879(5) 0.2300(6) 0.5812(4) 0.046(3) Uani 1 1 d . . . . .
H38A H 0.779125 0.206567 0.548200 0.068 Uiso 1 1 calc R U . . .
H38B H 0.830137 0.202557 0.597350 0.068 Uiso 1 1 calc R U . . .
H38C H 0.753699 0.204060 0.597140 0.068 Uiso 1 1 calc R U . . .
C39 C 0.9271(4) 0.5645(7) 0.7149(3) 0.031(3) Uani 1 1 d . . . . .
H39 H 0.952925 0.572558 0.689307 0.037 Uiso 1 1 calc R U . . .
C40 C 0.9714(5) 0.5138(8) 0.7580(4) 0.056(3) Uani 1 1 d . . . . .
H40A H 1.008387 0.560068 0.769510 0.085 Uiso 1 1 calc R U . . .
H40B H 0.946639 0.502623 0.783124 0.085 Uiso 1 1 calc R U . . .
H40C H 0.987387 0.446291 0.748622 0.085 Uiso 1 1 calc R U . . .
C41 C 0.9047(5) 0.6750(7) 0.7273(4) 0.050(3) Uani 1 1 d . . . . .
H41A H 0.942958 0.718381 0.739283 0.075 Uiso 1 1 calc R U . . .
H41B H 0.879091 0.707439 0.698853 0.075 Uiso 1 1 calc R U . . .
H41C H 0.878032 0.668924 0.751595 0.075 Uiso 1 1 calc R U . . .
C42 C 0.8471(4) 0.7590(6) 0.5357(3) 0.015(2) Uani 1 1 d . . . . .
C43 C 0.9025(4) 0.8206(6) 0.5527(3) 0.021(2) Uani 1 1 d . . . . .
C44 C 0.9418(4) 0.8414(6) 0.5201(4) 0.029(3) Uani 1 1 d . . . . .
H44 H 0.980194 0.881559 0.530205 0.034 Uiso 1 1 calc R U . . .
C45 C 0.9281(5) 0.8069(8) 0.4740(4) 0.039(3) Uani 1 1 d . . . . .
H45 H 0.956404 0.822599 0.452846 0.047 Uiso 1 1 calc R U . . .
C46 C 0.8722(4) 0.7487(6) 0.4591(3) 0.025(2) Uani 1 1 d . . . . .
H46 H 0.861703 0.726295 0.427103 0.030 Uiso 1 1 calc R U . . .
C47 C 0.8304(4) 0.7217(6) 0.4899(3) 0.015(2) Uani 1 1 d . . . . .
C48 C 0.7725(4) 0.6517(7) 0.4726(3) 0.030(3) Uani 1 1 d . . . . .
H48 H 0.747489 0.644790 0.498691 0.036 Uiso 1 1 calc R U . . .
C49 C 0.7269(5) 0.7007(8) 0.4294(4) 0.064(4) Uani 1 1 d . . . . .
H49A H 0.713597 0.770767 0.437687 0.096 Uiso 1 1 calc R U . . .
H49B H 0.749942 0.706005 0.402908 0.096 Uiso 1 1 calc R U . . .
H49C H 0.688341 0.656412 0.420156 0.096 Uiso 1 1 calc R U . . .
C50 C 0.7941(5) 0.5429(7) 0.4609(4) 0.050(3) Uani 1 1 d . . . . .
H50A H 0.755790 0.499162 0.449780 0.075 Uiso 1 1 calc R U . . .
H50B H 0.820062 0.547930 0.436102 0.075 Uiso 1 1 calc R U . . .
H50C H 0.820483 0.511504 0.489348 0.075 Uiso 1 1 calc R U . . .
C51 C 0.9208(4) 0.8582(7) 0.6028(3) 0.029(2) Uani 1 1 d . . . . .
H51 H 0.886821 0.832994 0.620222 0.035 Uiso 1 1 calc R U . . .
C52 C 0.9212(5) 0.9775(7) 0.6045(4) 0.050(3) Uani 1 1 d . . . . .
H52A H 0.933195 1.000850 0.637433 0.075 Uiso 1 1 calc R U . . .
H52B H 0.952865 1.004372 0.586448 0.075 Uiso 1 1 calc R U . . .
H52C H 0.877786 1.004038 0.590592 0.075 Uiso 1 1 calc R U . . .
C53 C 0.9863(4) 0.8152(7) 0.6281(3) 0.044(3) Uani 1 1 d . . . . .
H53A H 0.996151 0.841841 0.660611 0.067 Uiso 1 1 calc R U . . .
H53B H 0.984550 0.738468 0.628621 0.067 Uiso 1 1 calc R U . . .
H53C H 1.020419 0.837602 0.611251 0.067 Uiso 1 1 calc R U . . .
C54 C 0.8522(4) -0.0012(6) 0.7909(3) 0.044(3) Uani 1 1 d G . . . .
C55 C 0.8772(4) 0.0959(7) 0.8071(2) 0.069(4) Uani 1 1 d G . . . .
H55 H 0.891873 0.107299 0.840083 0.083 Uiso 1 1 calc R U . . .
C56 C 0.8808(4) 0.1762(5) 0.7751(4) 0.080(4) Uani 1 1 d G . . . .
H56 H 0.897931 0.242551 0.786233 0.096 Uiso 1 1 calc R U . . .
C57 C 0.8594(4) 0.1595(6) 0.7269(3) 0.060(4) Uani 1 1 d G . . . .
H57 H 0.861857 0.214428 0.705073 0.073 Uiso 1 1 calc R U . . .
C58 C 0.8344(4) 0.0625(8) 0.7107(2) 0.067(4) Uani 1 1 d G . . . .
H58 H 0.819723 0.051054 0.677763 0.081 Uiso 1 1 calc R U . . .
C59 C 0.8308(3) -0.0179(6) 0.7427(3) 0.063(4) Uani 1 1 d G . . . .
H59 H 0.813665 -0.084199 0.731613 0.076 Uiso 1 1 calc R U . . .
C60 C 0.8444(5) -0.0905(9) 0.8235(4) 0.079(4) Uani 1 1 d . . . . .
H60A H 0.886883 -0.108449 0.842797 0.118 Uiso 1 1 calc R U . . .
H60B H 0.826605 -0.151566 0.804755 0.118 Uiso 1 1 calc R U . . .
H60C H 0.814665 -0.069675 0.844294 0.118 Uiso 1 1 calc R U . . .
C61 C 0.1667(5) 0.9052(10) 0.5841(5) 0.056(3) Uani 1 1 d . . . . .
C62 C 0.1396(6) 0.9177(9) 0.5377(5) 0.058(4) Uani 1 1 d . . . . .
H62 H 0.136915 0.986066 0.524358 0.069 Uiso 1 1 calc R U . . .
C63 C 0.1159(6) 0.8339(11) 0.5093(4) 0.065(4) Uani 1 1 d . . . . .
H63 H 0.098749 0.844808 0.476582 0.078 Uiso 1 1 calc R U . . .
C64 C 0.1169(6) 0.7349(10) 0.5279(5) 0.058(3) Uani 1 1 d . . . . .
H64 H 0.098788 0.677432 0.508826 0.069 Uiso 1 1 calc R U . . .
C65 C 0.1450(6) 0.7208(9) 0.5751(5) 0.062(4) Uani 1 1 d . . . . .
H65 H 0.147932 0.652355 0.588308 0.075 Uiso 1 1 calc R U . . .
C66 C 0.1686(5) 0.8039(9) 0.6029(4) 0.056(4) Uani 1 1 d . . . . .
H66 H 0.186543 0.792969 0.635453 0.067 Uiso 1 1 calc R U . . .
C67 C 0.1946(6) 0.9973(8) 0.6136(5) 0.093(5) Uani 1 1 d . . . . .
H67A H 0.194288 1.058931 0.593293 0.139 Uiso 1 1 calc R U . . .
H67B H 0.239417 0.981618 0.629277 0.139 Uiso 1 1 calc R U . . .
H67C H 0.168317 1.011515 0.637631 0.139 Uiso 1 1 calc R U . . .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
S S 0.1246 0.1234 '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'
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
N3 Si1 S3 110.4(3) . . ?
N3 Si1 S2 113.2(2) . . ?
S3 Si1 S2 100.27(13) . . ?
N3 Si1 I4 110.3(3) . . ?
S3 Si1 I4 111.82(12) . . ?
S2 Si1 I4 110.54(12) . . ?
C1 S1 B1 112.6(4) . . ?
C2 S2 Si1 90.4(3) . . ?
C3 S3 Si1 90.7(3) . . ?
S1 B1 I3 111.7(5) . . ?
S1 B1 I2 117.4(5) . . ?
I3 B1 I2 112.4(4) . . ?
S1 B1 I1 96.7(4) . . ?
I3 B1 I1 109.9(4) . . ?
I2 B1 I1 107.4(4) . . ?
N4 B2 I5 121.3(7) . . ?
N4 B2 I6 121.2(7) . . ?
I5 B2 I6 117.4(5) . . ?
C2 N1 C1 108.9(6) . . ?
C2 N1 C16 122.7(6) . . ?
C1 N1 C16 128.0(7) . . ?
C3 N2 C1 108.8(6) . . ?
C3 N2 C4 122.1(7) . . ?
C1 N2 C4 128.5(7) . . ?
C28 N3 C42 115.8(6) . . ?
C28 N3 Si1 119.1(6) . . ?
C42 N3 Si1 124.9(5) . . ?
B2 N4 C30 121.9(7) . . ?
B2 N4 C29 123.4(7) . . ?
C30 N4 C29 114.7(7) . . ?
N2 C1 N1 106.6(7) . . ?
N2 C1 S1 131.7(6) . . ?
N1 C1 S1 120.2(6) . . ?
C3 C2 N1 108.4(7) . . ?
C3 C2 S2 123.9(7) . . ?
N1 C2 S2 127.5(6) . . ?
N2 C3 C2 107.3(7) . . ?
N2 C3 S3 127.0(6) . . ?
C2 C3 S3 125.7(7) . . ?
C9 C4 C5 123.9(7) . . ?
C9 C4 N2 118.6(7) . . ?
C5 C4 N2 117.3(7) . . ?
C6 C5 C4 115.6(8) . . ?
C6 C5 C13 121.1(8) . . ?
C4 C5 C13 123.2(7) . . ?
C5 C6 C7 121.7(8) . . ?
C8 C7 C6 122.1(8) . . ?
C7 C8 C9 119.7(8) . . ?
C4 C9 C8 116.9(8) . . ?
C4 C9 C10 123.9(7) . . ?
C8 C9 C10 119.2(7) . . ?
C11 C10 C9 111.7(7) . . ?
C11 C10 C12 107.0(7) . . ?
C9 C10 C12 110.9(7) . . ?
C5 C13 C14 112.8(7) . . ?
C5 C13 C15 109.4(7) . . ?
C14 C13 C15 111.1(7) . . ?
C17 C16 C21 123.2(7) . . ?
C17 C16 N1 117.3(7) . . ?
C21 C16 N1 119.3(7) . . ?
C16 C17 C18 116.4(7) . . ?
C16 C17 C25 123.6(7) . . ?
C18 C17 C25 120.0(7) . . ?
C19 C18 C17 122.4(8) . . ?
C18 C19 C20 119.7(8) . . ?
C19 C20 C21 121.7(8) . . ?
C16 C21 C20 116.6(7) . . ?
C16 C21 C22 123.1(7) . . ?
C20 C21 C22 120.3(7) . . ?
C24 C22 C23 110.1(7) . . ?
C24 C22 C21 110.9(7) . . ?
C23 C22 C21 111.8(7) . . ?
C27 C25 C26 111.2(7) . . ?
C27 C25 C17 111.0(7) . . ?
C26 C25 C17 111.0(7) . . ?
C29 C28 N3 122.4(8) . . ?
C28 C29 N4 123.8(8) . . ?
C35 C30 C31 122.8(8) . . ?
C35 C30 N4 118.4(8) . . ?
C31 C30 N4 118.7(8) . . ?
C30 C31 C32 116.5(8) . . ?
C30 C31 C39 122.9(9) . . ?
C32 C31 C39 120.6(9) . . ?
C33 C32 C31 122.4(9) . . ?
C32 C33 C34 118.9(9) . . ?
C35 C34 C33 122.4(9) . . ?
C30 C35 C34 117.1(8) . . ?
C30 C35 C36 122.6(8) . . ?
C34 C35 C36 120.4(8) . . ?
C35 C36 C38 113.0(7) . . ?
C35 C36 C37 111.6(7) . . ?
C38 C36 C37 108.4(7) . . ?
C31 C39 C41 111.2(7) . . ?
C31 C39 C40 110.7(8) . . ?
C41 C39 C40 111.0(8) . . ?
C47 C42 C43 124.3(8) . . ?
C47 C42 N3 118.3(7) . . ?
C43 C42 N3 117.3(8) . . ?
C44 C43 C42 115.4(9) . . ?
C44 C43 C51 121.0(8) . . ?
C42 C43 C51 123.6(8) . . ?
C43 C44 C45 123.4(9) . . ?
C46 C45 C44 118.5(9) . . ?
C45 C46 C47 122.1(9) . . ?
C42 C47 C46 116.3(8) . . ?
C42 C47 C48 124.0(8) . . ?
C46 C47 C48 119.6(8) . . ?
C50 C48 C47 111.1(7) . . ?
C50 C48 C49 110.8(8) . . ?
C47 C48 C49 111.0(8) . . ?
C43 C51 C52 110.5(8) . . ?
C43 C51 C53 112.5(8) . . ?
C52 C51 C53 110.2(7) . . ?
C55 C54 C59 120.0 . . ?
C55 C54 C60 123.0(8) . . ?
C59 C54 C60 117.0(8) . . ?
C54 C55 C56 120.0 . . ?
C57 C56 C55 120.0 . . ?
C56 C57 C58 120.0 . . ?
C59 C58 C57 120.0 . . ?
C58 C59 C54 120.0 . . ?
C62 C61 C66 117.7(12) . . ?
C62 C61 C67 120.5(12) . . ?
C66 C61 C67 121.8(12) . . ?
C63 C62 C61 121.8(12) . . ?
C62 C63 C64 120.4(12) . . ?
C65 C64 C63 118.4(12) . . ?
C66 C65 C64 120.8(12) . . ?
C65 C66 C61 120.9(12) . . ?
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
I1 B1 2.278(10) . ?
I2 B1 2.200(10) . ?
I3 B1 2.219(10) . ?
I4 Si1 2.406(3) . ?
I5 B2 2.119(11) . ?
I6 B2 2.136(10) . ?
Si1 N3 1.699(7) . ?
Si1 S3 2.156(3) . ?
Si1 S2 2.162(4) . ?
S1 C1 1.731(8) . ?
S1 B1 1.936(10) . ?
S2 C2 1.750(8) . ?
S3 C3 1.728(9) . ?
B2 N4 1.393(11) . ?
N1 C2 1.383(9) . ?
N1 C1 1.371(9) . ?
N1 C16 1.447(9) . ?
N2 C3 1.409(9) . ?
N2 C1 1.357(9) . ?
N2 C4 1.455(9) . ?
N3 C28 1.425(9) . ?
N3 C42 1.454(10) . ?
N4 C30 1.439(10) . ?
N4 C29 1.442(9) . ?
C2 C3 1.331(10) . ?
C4 C9 1.401(10) . ?
C4 C5 1.411(10) . ?
C5 C6 1.375(10) . ?
C5 C13 1.512(11) . ?
C6 C7 1.371(11) . ?
C7 C8 1.370(11) . ?
C8 C9 1.394(10) . ?
C9 C10 1.525(11) . ?
C10 C11 1.506(12) . ?
C10 C12 1.537(11) . ?
C13 C14 1.519(11) . ?
C13 C15 1.514(11) . ?
C16 C17 1.403(10) . ?
C16 C21 1.401(10) . ?
C17 C18 1.385(11) . ?
C17 C25 1.517(10) . ?
C18 C19 1.371(11) . ?
C19 C20 1.377(11) . ?
C20 C21 1.393(10) . ?
C21 C22 1.502(10) . ?
C22 C24 1.514(12) . ?
C22 C23 1.529(11) . ?
C25 C27 1.499(12) . ?
C25 C26 1.521(11) . ?
C28 C29 1.326(10) . ?
C30 C35 1.407(11) . ?
C30 C31 1.410(11) . ?
C31 C32 1.384(12) . ?
C31 C39 1.509(12) . ?
C32 C33 1.395(12) . ?
C33 C34 1.375(12) . ?
C34 C35 1.384(12) . ?
C35 C36 1.492(11) . ?
C36 C38 1.525(10) . ?
C36 C37 1.533(11) . ?
C39 C41 1.549(12) . ?
C39 C40 1.541(11) . ?
C42 C47 1.380(11) . ?
C42 C43 1.410(11) . ?
C43 C44 1.388(12) . ?
C43 C51 1.498(11) . ?
C44 C45 1.376(12) . ?
C45 C46 1.383(12) . ?
C46 C47 1.405(11) . ?
C47 C48 1.510(11) . ?
C48 C50 1.518(11) . ?
C48 C49 1.546(12) . ?
C51 C52 1.523(11) . ?
C51 C53 1.527(11) . ?
C54 C55 1.3900 . ?
C54 C59 1.3900 . ?
C54 C60 1.506(11) . ?
C55 C56 1.3900 . ?
C56 C57 1.3900 . ?
C57 C58 1.3900 . ?
C58 C59 1.3900 . ?
C61 C62 1.358(14) . ?
C61 C66 1.398(14) . ?
C61 C67 1.501(14) . ?
C62 C63 1.380(14) . ?
C63 C64 1.370(14) . ?
C64 C65 1.386(15) . ?
C65 C66 1.362(14) . ?
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
S3 Si1 N3 C28 -55.1(6) . . . . ?
S2 Si1 N3 C28 56.4(6) . . . . ?
I4 Si1 N3 C28 -179.2(5) . . . . ?
S3 Si1 N3 C42 119.4(6) . . . . ?
S2 Si1 N3 C42 -129.1(6) . . . . ?
I4 Si1 N3 C42 -4.7(7) . . . . ?
I5 B2 N4 C30 -179.3(6) . . . . ?
I6 B2 N4 C30 2.7(11) . . . . ?
I5 B2 N4 C29 1.7(11) . . . . ?
I6 B2 N4 C29 -176.3(6) . . . . ?
C3 N2 C1 N1 1.1(8) . . . . ?
C4 N2 C1 N1 171.9(6) . . . . ?
C3 N2 C1 S1 -164.2(6) . . . . ?
C4 N2 C1 S1 6.6(12) . . . . ?
C2 N1 C1 N2 -0.3(8) . . . . ?
C16 N1 C1 N2 -173.3(6) . . . . ?
C2 N1 C1 S1 167.0(5) . . . . ?
C16 N1 C1 S1 -6.0(10) . . . . ?
B1 S1 C1 N2 -63.7(8) . . . . ?
B1 S1 C1 N1 132.6(6) . . . . ?
C1 N1 C2 C3 -0.6(9) . . . . ?
C16 N1 C2 C3 172.8(6) . . . . ?
C1 N1 C2 S2 -175.4(6) . . . . ?
C16 N1 C2 S2 -1.9(10) . . . . ?
Si1 S2 C2 C3 20.9(7) . . . . ?
Si1 S2 C2 N1 -165.1(6) . . . . ?
C1 N2 C3 C2 -1.5(9) . . . . ?
C4 N2 C3 C2 -173.0(6) . . . . ?
C1 N2 C3 S3 176.6(6) . . . . ?
C4 N2 C3 S3 5.1(11) . . . . ?
N1 C2 C3 N2 1.3(9) . . . . ?
S2 C2 C3 N2 176.3(5) . . . . ?
N1 C2 C3 S3 -176.9(6) . . . . ?
S2 C2 C3 S3 -1.9(11) . . . . ?
Si1 S3 C3 N2 163.6(7) . . . . ?
Si1 S3 C3 C2 -18.6(7) . . . . ?
C3 N2 C4 C9 -79.5(9) . . . . ?
C1 N2 C4 C9 110.7(9) . . . . ?
C3 N2 C4 C5 95.9(9) . . . . ?
C1 N2 C4 C5 -73.8(10) . . . . ?
C9 C4 C5 C6 -1.7(12) . . . . ?
N2 C4 C5 C6 -176.9(7) . . . . ?
C9 C4 C5 C13 176.1(8) . . . . ?
N2 C4 C5 C13 0.9(12) . . . . ?
C4 C5 C6 C7 2.5(12) . . . . ?
C13 C5 C6 C7 -175.4(8) . . . . ?
C5 C6 C7 C8 -1.7(14) . . . . ?
C6 C7 C8 C9 -0.1(13) . . . . ?
C5 C4 C9 C8 0.1(12) . . . . ?
N2 C4 C9 C8 175.2(7) . . . . ?
C5 C4 C9 C10 179.9(8) . . . . ?
N2 C4 C9 C10 -5.0(12) . . . . ?
C7 C8 C9 C4 0.8(12) . . . . ?
C7 C8 C9 C10 -179.0(8) . . . . ?
C4 C9 C10 C11 113.9(9) . . . . ?
C8 C9 C10 C11 -66.3(10) . . . . ?
C4 C9 C10 C12 -126.9(8) . . . . ?
C8 C9 C10 C12 52.9(10) . . . . ?
C6 C5 C13 C14 -48.8(11) . . . . ?
C4 C5 C13 C14 133.5(8) . . . . ?
C6 C5 C13 C15 75.4(10) . . . . ?
C4 C5 C13 C15 -102.3(9) . . . . ?
C2 N1 C16 C17 -85.9(9) . . . . ?
C1 N1 C16 C17 86.2(9) . . . . ?
C2 N1 C16 C21 90.2(9) . . . . ?
C1 N1 C16 C21 -97.7(9) . . . . ?
C21 C16 C17 C18 0.5(12) . . . . ?
N1 C16 C17 C18 176.4(7) . . . . ?
C21 C16 C17 C25 177.5(8) . . . . ?
N1 C16 C17 C25 -6.6(12) . . . . ?
C16 C17 C18 C19 -1.7(13) . . . . ?
C25 C17 C18 C19 -178.8(8) . . . . ?
C17 C18 C19 C20 2.3(14) . . . . ?
C18 C19 C20 C21 -1.5(14) . . . . ?
C17 C16 C21 C20 0.1(12) . . . . ?
N1 C16 C21 C20 -175.7(7) . . . . ?
C17 C16 C21 C22 179.8(8) . . . . ?
N1 C16 C21 C22 4.0(12) . . . . ?
C19 C20 C21 C16 0.4(13) . . . . ?
C19 C20 C21 C22 -179.3(8) . . . . ?
C16 C21 C22 C24 -103.7(9) . . . . ?
C20 C21 C22 C24 75.9(10) . . . . ?
C16 C21 C22 C23 133.0(8) . . . . ?
C20 C21 C22 C23 -47.3(11) . . . . ?
C16 C17 C25 C27 -116.8(9) . . . . ?
C18 C17 C25 C27 60.1(11) . . . . ?
C16 C17 C25 C26 119.0(9) . . . . ?
C18 C17 C25 C26 -64.1(11) . . . . ?
C42 N3 C28 C29 0.3(10) . . . . ?
Si1 N3 C28 C29 175.3(6) . . . . ?
N3 C28 C29 N4 -179.5(6) . . . . ?
B2 N4 C29 C28 -179.4(8) . . . . ?
C30 N4 C29 C28 1.5(11) . . . . ?
B2 N4 C30 C35 -92.0(10) . . . . ?
C29 N4 C30 C35 87.0(9) . . . . ?
B2 N4 C30 C31 92.0(10) . . . . ?
C29 N4 C30 C31 -89.0(9) . . . . ?
C35 C30 C31 C32 1.1(12) . . . . ?
N4 C30 C31 C32 176.9(7) . . . . ?
C35 C30 C31 C39 -179.1(7) . . . . ?
N4 C30 C31 C39 -3.3(12) . . . . ?
C30 C31 C32 C33 -1.4(13) . . . . ?
C39 C31 C32 C33 178.8(8) . . . . ?
C31 C32 C33 C34 1.2(14) . . . . ?
C32 C33 C34 C35 -0.5(14) . . . . ?
C31 C30 C35 C34 -0.5(12) . . . . ?
N4 C30 C35 C34 -176.3(7) . . . . ?
C31 C30 C35 C36 -179.3(7) . . . . ?
N4 C30 C35 C36 4.9(11) . . . . ?
C33 C34 C35 C30 0.2(13) . . . . ?
C33 C34 C35 C36 179.0(8) . . . . ?
C30 C35 C36 C38 119.9(9) . . . . ?
C34 C35 C36 C38 -58.9(11) . . . . ?
C30 C35 C36 C37 -117.6(9) . . . . ?
C34 C35 C36 C37 63.6(10) . . . . ?
C30 C31 C39 C41 115.5(9) . . . . ?
C32 C31 C39 C41 -64.7(11) . . . . ?
C30 C31 C39 C40 -120.6(9) . . . . ?
C32 C31 C39 C40 59.2(11) . . . . ?
C28 N3 C42 C47 91.4(8) . . . . ?
Si1 N3 C42 C47 -83.2(8) . . . . ?
C28 N3 C42 C43 -86.2(8) . . . . ?
Si1 N3 C42 C43 99.1(8) . . . . ?
C47 C42 C43 C44 -1.2(12) . . . . ?
N3 C42 C43 C44 176.3(7) . . . . ?
C47 C42 C43 C51 -178.5(8) . . . . ?
N3 C42 C43 C51 -1.0(11) . . . . ?
C42 C43 C44 C45 1.2(13) . . . . ?
C51 C43 C44 C45 178.6(8) . . . . ?
C43 C44 C45 C46 0.2(14) . . . . ?
C44 C45 C46 C47 -1.8(13) . . . . ?
C43 C42 C47 C46 -0.2(12) . . . . ?
N3 C42 C47 C46 -177.7(7) . . . . ?
C43 C42 C47 C48 177.1(7) . . . . ?
N3 C42 C47 C48 -0.3(11) . . . . ?
C45 C46 C47 C42 1.8(12) . . . . ?
C45 C46 C47 C48 -175.7(8) . . . . ?
C42 C47 C48 C50 -112.3(9) . . . . ?
C46 C47 C48 C50 65.0(10) . . . . ?
C42 C47 C48 C49 123.9(9) . . . . ?
C46 C47 C48 C49 -58.8(10) . . . . ?
C44 C43 C51 C52 64.1(11) . . . . ?
C42 C43 C51 C52 -118.7(9) . . . . ?
C44 C43 C51 C53 -59.5(11) . . . . ?
C42 C43 C51 C53 117.7(9) . . . . ?
C59 C54 C55 C56 0.0 . . . . ?
C60 C54 C55 C56 -177.6(8) . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C54 0.0 . . . . ?
C55 C54 C59 C58 0.0 . . . . ?
C60 C54 C59 C58 177.7(8) . . . . ?
C66 C61 C62 C63 -1.4(18) . . . . ?
C67 C61 C62 C63 177.4(11) . . . . ?
C61 C62 C63 C64 2.4(19) . . . . ?
C62 C63 C64 C65 -3.0(18) . . . . ?
C63 C64 C65 C66 2.8(18) . . . . ?
C64 C65 C66 C61 -1.8(18) . . . . ?
C62 C61 C66 C65 1.1(17) . . . . ?
C67 C61 C66 C65 -177.7(11) . . . . ?
