#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:53:43 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263774 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/66/7706618.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_7706618
loop_
_publ_author_name
'Prakash, Rini'
'Haridas, Anagha'
'Bakthavachalam, K.'
'Roisnel, Thierry'
'Halet, Jean-François'
'Ghosh, Sundargopal'
_publ_section_title
;
 Chemistry of group 5 metallaboranes with heterocyclic thiol ligands: a
 combined experimental and theoretical study.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4036
_journal_page_last               4044
_journal_paper_doi               10.1039/d0dt04362a
_journal_volume                  50
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C27 H38 B4 N Nb2 O S'
_chemical_formula_sum            'C27 H38 B4 N Nb2 O S'
_chemical_formula_weight         653.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2020-01-21 deposited with the CCDC.	2021-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.009(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.3639(14)
_cell_length_b                   9.6186(9)
_cell_length_c                   13.6552(14)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.4734
_cell_measurement_theta_min      2.6100
_cell_measurement_wavelength     0.71073
_cell_volume                     1560.9(3)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2018)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15028
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_min         2.117
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_description       plate
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.140
_refine_diff_density_min         -1.118
_refine_diff_density_rms         0.175
_refine_ls_abs_structure_details
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.42(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         6903
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0974P)²+8.4148P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1800
_refine_ls_wR_factor_ref         0.1876
_reflns_Friedel_coverage         0.918
_reflns_Friedel_fraction_full    0.935
_reflns_Friedel_fraction_max     0.919
_reflns_number_gt                6300
_reflns_number_total             6903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0dt04362a2.cif
_cod_data_source_block           SGGR3
_cod_depositor_comments
'Adding full bibliography for 7706618--7706622.cif.'
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               7706618
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, 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
Nb1 Nb 0.59622(7) 0.31005(10) 0.28479(7) 0.0222(2) Uani 1 1 d . . . . .
C1 C 0.7981(11) 0.3129(12) 0.3371(11) 0.0292(12) Uani 1 1 d . . . . .
C2 C 0.7607(11) 0.4273(13) 0.3836(9) 0.0292(12) Uani 1 1 d . . . . .
C3 C 0.7020(11) 0.5202(12) 0.3059(10) 0.0292(12) Uani 1 1 d . . . . .
C4 C 0.7021(11) 0.4572(13) 0.2099(10) 0.0292(12) Uani 1 1 d . . . . .
C5 C 0.7638(11) 0.3296(12) 0.2318(10) 0.0292(12) Uani 1 1 d . . . . .
C6 C 0.8731(13) 0.1932(17) 0.3960(13) 0.0464(16) Uani 1 1 d . . . . .
H6A H 0.860485 0.108978 0.353936 0.070 Uiso 1 1 calc R U . . .
H6B H 0.853461 0.174954 0.459596 0.070 Uiso 1 1 calc R U . . .
H6C H 0.952418 0.220185 0.411490 0.070 Uiso 1 1 calc R U . . .
C7 C 0.7861(13) 0.4595(17) 0.4962(12) 0.0464(16) Uani 1 1 d . . . . .
H7A H 0.827223 0.547599 0.510763 0.070 Uiso 1 1 calc R U . . .
H7B H 0.832120 0.384743 0.535596 0.070 Uiso 1 1 calc R U . . .
H7C H 0.715480 0.466944 0.515251 0.070 Uiso 1 1 calc R U . . .
C8 C 0.6569(14) 0.6593(17) 0.3194(13) 0.0464(16) Uani 1 1 d . . . . .
H8A H 0.621299 0.656089 0.375240 0.070 Uiso 1 1 calc R U . . .
H8B H 0.600994 0.686888 0.256363 0.070 Uiso 1 1 calc R U . . .
H8C H 0.718423 0.727107 0.335559 0.070 Uiso 1 1 calc R U . . .
C9 C 0.6658(13) 0.5255(17) 0.1074(12) 0.0464(16) Uani 1 1 d . . . . .
H9A H 0.721129 0.596112 0.102448 0.070 Uiso 1 1 calc R U . . .
H9B H 0.592259 0.569552 0.098647 0.070 Uiso 1 1 calc R U . . .
H9C H 0.660163 0.455380 0.054166 0.070 Uiso 1 1 calc R U . . .
C10 C 0.7933(13) 0.2366(18) 0.1540(13) 0.0464(16) Uani 1 1 d . . . . .
H10A H 0.735552 0.245335 0.088687 0.070 Uiso 1 1 calc R U . . .
H10B H 0.797079 0.139925 0.177225 0.070 Uiso 1 1 calc R U . . .
H10C H 0.866451 0.264299 0.145409 0.070 Uiso 1 1 calc R U . . .
Nb2 Nb 0.38193(7) 0.16621(9) 0.27407(6) 0.0214(2) Uani 1 1 d . . . . .
C11 C 0.1888(14) 0.129(2) 0.1915(13) 0.0491(17) Uani 1 1 d . . . . .
C12 C 0.2435(13) -0.0047(19) 0.2016(13) 0.0491(17) Uani 1 1 d . . . . .
C13 C 0.2793(13) -0.0322(19) 0.3112(13) 0.0491(17) Uani 1 1 d . . . . .
C14 C 0.2495(13) 0.077(2) 0.3573(13) 0.0491(17) Uani 1 1 d . . . . .
C15 C 0.1937(14) 0.1729(18) 0.2904(14) 0.0491(17) Uani 1 1 d . . . . .
C16 C 0.124(2) 0.186(3) 0.090(2) 0.098(4) Uani 1 1 d . . . . .
H16A H 0.168459 0.175630 0.041255 0.147 Uiso 1 1 calc R U . . .
H16B H 0.107671 0.284512 0.097166 0.147 Uiso 1 1 calc R U . . .
H16C H 0.053065 0.134600 0.065483 0.147 Uiso 1 1 calc R U . . .
C17 C 0.246(2) -0.105(3) 0.117(2) 0.098(4) Uani 1 1 d . . . . .
H17A H 0.321705 -0.142902 0.128444 0.147 Uiso 1 1 calc R U . . .
H17B H 0.223379 -0.056885 0.051540 0.147 Uiso 1 1 calc R U . . .
H17C H 0.192886 -0.181677 0.116752 0.147 Uiso 1 1 calc R U . . .
C18 C 0.325(2) -0.174(3) 0.352(3) 0.098(4) Uani 1 1 d . . . . .
H18A H 0.264048 -0.231720 0.361649 0.147 Uiso 1 1 calc R U . . .
H18B H 0.382866 -0.162239 0.416736 0.147 Uiso 1 1 calc R U . . .
H18C H 0.358776 -0.218772 0.302510 0.147 Uiso 1 1 calc R U . . .
C19 C 0.260(2) 0.077(3) 0.474(2) 0.098(4) Uani 1 1 d . . . . .
H19A H 0.264058 0.173050 0.498322 0.147 Uiso 1 1 calc R U . . .
H19B H 0.328034 0.026766 0.510162 0.147 Uiso 1 1 calc R U . . .
H19C H 0.193843 0.031264 0.485870 0.147 Uiso 1 1 calc R U . . .
C20 C 0.144(2) 0.310(3) 0.315(2) 0.098(4) Uani 1 1 d . . . . .
H20A H 0.141023 0.308681 0.386176 0.147 Uiso 1 1 calc R U . . .
H20B H 0.067248 0.320913 0.270091 0.147 Uiso 1 1 calc R U . . .
H20C H 0.190542 0.387578 0.304792 0.147 Uiso 1 1 calc R U . . .
S1 S 0.4370(3) 0.4884(3) 0.4731(2) 0.0316(6) Uani 1 1 d . . . . .
B21 B 0.4117(12) 0.4096(13) 0.2547(9) 0.0237(18) Uani 1 1 d . . . . .
H21 H 0.368889 0.491094 0.218082 0.028 Uiso 1 1 calc R U . . .
B22 B 0.4662(12) 0.3495(13) 0.3837(10) 0.0237(18) Uani 1 1 d . . . . .
C23 C 0.4622(10) 0.3921(11) 0.5846(9) 0.026(2) Uani 1 1 d . . . . .
N24 N 0.4813(10) 0.2616(12) 0.6004(9) 0.036(2) Uani 1 1 d . . . . .
C25 C 0.4892(11) 0.2437(15) 0.7040(11) 0.035(3) Uani 1 1 d . . . . .
C26 C 0.5052(13) 0.1279(16) 0.7665(15) 0.049(4) Uani 1 1 d . . . . .
H26 H 0.514479 0.038051 0.741114 0.058 Uiso 1 1 calc R U . . .
C27 C 0.5072(14) 0.1470(18) 0.8641(15) 0.048(4) Uani 1 1 d . . . . .
H27 H 0.518812 0.067846 0.907331 0.058 Uiso 1 1 calc R U . . .
C28 C 0.4939(12) 0.2694(17) 0.9045(14) 0.044(3) Uani 1 1 d . . . . .
H28 H 0.496359 0.274821 0.974530 0.053 Uiso 1 1 calc R U . . .
C29 C 0.4761(13) 0.3926(15) 0.8442(12) 0.039(3) Uani 1 1 d . . . . .
H29 H 0.466317 0.481439 0.870868 0.046 Uiso 1 1 calc R U . . .
C30 C 0.4742(10) 0.3721(13) 0.7447(11) 0.031(3) Uani 1 1 d . . . . .
O31 O 0.4562(8) 0.4702(9) 0.6700(6) 0.0325(19) Uani 1 1 d . . . . .
B41 B 0.5104(12) 0.1204(13) 0.1760(10) 0.0260(19) Uani 1 1 d . . . . .
H41 H 0.507047 0.085344 0.106323 0.031 Uiso 1 1 calc R U . . .
B42 B 0.5676(12) 0.0656(13) 0.3042(11) 0.0260(19) Uani 1 1 d . . . . .
H42A H 0.494(12) 0.065(15) 0.364(11) 0.031 Uiso 1 1 d . U . . .
H42B H 0.600(12) -0.033(15) 0.308(11) 0.031 Uiso 1 1 d . 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'
S S 0.1246 0.1234 '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'
Nb Nb -2.0727 0.6215 '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'
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
C4 Nb1 C3 35.6(4) . . ?
C4 Nb1 C5 35.3(4) . . ?
C3 Nb1 C5 58.4(4) . . ?
C4 Nb1 C2 58.1(4) . . ?
C3 Nb1 C2 34.7(4) . . ?
C5 Nb1 C2 57.2(4) . . ?
C4 Nb1 B22 133.8(4) . . ?
C3 Nb1 B22 103.2(4) . . ?
C5 Nb1 B22 158.8(4) . . ?
C2 Nb1 B22 101.8(4) . . ?
C4 Nb1 C1 57.5(4) . . ?
C3 Nb1 C1 57.5(4) . . ?
C5 Nb1 C1 33.8(4) . . ?
C2 Nb1 C1 34.3(4) . . ?
B22 Nb1 C1 129.4(5) . . ?
C4 Nb1 B21 107.6(4) . . ?
C3 Nb1 B21 98.4(4) . . ?
C5 Nb1 B21 141.3(4) . . ?
C2 Nb1 B21 121.9(4) . . ?
B22 Nb1 B21 44.0(4) . . ?
C1 Nb1 B21 155.1(4) . . ?
C4 Nb1 B42 139.0(5) . . ?
C3 Nb1 B42 155.5(5) . . ?
C5 Nb1 B42 106.1(5) . . ?
C2 Nb1 B42 121.8(4) . . ?
B22 Nb1 B42 87.2(5) . . ?
C1 Nb1 B42 98.7(5) . . ?
B21 Nb1 B42 104.3(5) . . ?
C4 Nb1 B41 113.1(5) . . ?
C3 Nb1 B41 148.5(5) . . ?
C5 Nb1 B41 98.3(5) . . ?
C2 Nb1 B41 150.2(5) . . ?
B22 Nb1 B41 102.6(5) . . ?
C1 Nb1 B41 116.0(5) . . ?
B21 Nb1 B41 87.7(5) . . ?
B42 Nb1 B41 43.3(5) . . ?
C4 Nb1 Nb2 149.4(3) . . ?
C3 Nb1 Nb2 149.1(3) . . ?
C5 Nb1 Nb2 149.8(3) . . ?
C2 Nb1 Nb2 149.3(3) . . ?
B22 Nb1 Nb2 51.0(3) . . ?
C1 Nb1 Nb2 149.8(3) . . ?
B21 Nb1 Nb2 51.9(3) . . ?
B42 Nb1 Nb2 52.4(4) . . ?
B41 Nb1 Nb2 51.5(4) . . ?
C5 C1 C2 109.4(11) . . ?
C5 C1 C6 126.0(13) . . ?
C2 C1 C6 124.5(13) . . ?
C5 C1 Nb1 72.4(8) . . ?
C2 C1 Nb1 72.5(7) . . ?
C6 C1 Nb1 124.6(9) . . ?
C1 C2 C3 108.5(11) . . ?
C1 C2 C7 128.0(12) . . ?
C3 C2 C7 123.3(12) . . ?
C1 C2 Nb1 73.2(7) . . ?
C3 C2 Nb1 72.3(7) . . ?
C7 C2 Nb1 125.2(9) . . ?
C2 C3 C4 106.6(11) . . ?
C2 C3 C8 127.3(13) . . ?
C4 C3 C8 125.9(12) . . ?
C2 C3 Nb1 73.0(7) . . ?
C4 C3 Nb1 70.9(7) . . ?
C8 C3 Nb1 124.7(9) . . ?
C5 C4 C3 107.7(11) . . ?
C5 C4 C9 125.2(12) . . ?
C3 C4 C9 126.0(12) . . ?
C5 C4 Nb1 73.8(7) . . ?
C3 C4 Nb1 73.5(7) . . ?
C9 C4 Nb1 127.7(9) . . ?
C1 C5 C4 107.9(11) . . ?
C1 C5 C10 126.6(12) . . ?
C4 C5 C10 125.4(12) . . ?
C1 C5 Nb1 73.7(8) . . ?
C4 C5 Nb1 70.9(7) . . ?
C10 C5 Nb1 124.5(9) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
B22 Nb2 C11 128.7(6) . . ?
B22 Nb2 C12 156.8(5) . . ?
C11 Nb2 C12 35.3(6) . . ?
B22 Nb2 B41 104.4(5) . . ?
C11 Nb2 B41 116.4(5) . . ?
C12 Nb2 B41 98.8(5) . . ?
B22 Nb2 B21 44.4(4) . . ?
C11 Nb2 B21 105.1(6) . . ?
C12 Nb2 B21 138.0(6) . . ?
B41 Nb2 B21 88.4(5) . . ?
B22 Nb2 C14 102.0(5) . . ?
C11 Nb2 C14 56.0(6) . . ?
C12 Nb2 C14 56.1(6) . . ?
B41 Nb2 C14 148.0(6) . . ?
B21 Nb2 C14 123.4(6) . . ?
B22 Nb2 C15 101.0(5) . . ?
C11 Nb2 C15 34.1(6) . . ?
C12 Nb2 C15 56.8(6) . . ?
B41 Nb2 C15 150.6(6) . . ?
B21 Nb2 C15 99.6(5) . . ?
C14 Nb2 C15 32.7(6) . . ?
B22 Nb2 B42 87.7(5) . . ?
C11 Nb2 B42 143.6(6) . . ?
C12 Nb2 B42 109.5(5) . . ?
B41 Nb2 B42 43.4(5) . . ?
B21 Nb2 B42 104.0(5) . . ?
C14 Nb2 B42 121.1(6) . . ?
C15 Nb2 B42 153.4(5) . . ?
B22 Nb2 C13 128.4(5) . . ?
C11 Nb2 C13 57.5(6) . . ?
C12 Nb2 C13 35.4(6) . . ?
B41 Nb2 C13 116.1(5) . . ?
B21 Nb2 C13 154.0(6) . . ?
C14 Nb2 C13 31.9(6) . . ?
C15 Nb2 C13 54.8(6) . . ?
B42 Nb2 C13 100.2(5) . . ?
B22 Nb2 Nb1 52.2(4) . . ?
C11 Nb2 Nb1 150.0(4) . . ?
C12 Nb2 Nb1 151.0(4) . . ?
B41 Nb2 Nb1 52.2(3) . . ?
B21 Nb2 Nb1 52.1(3) . . ?
C14 Nb2 Nb1 149.9(4) . . ?
C15 Nb2 Nb1 149.5(4) . . ?
B42 Nb2 Nb1 51.9(3) . . ?
C13 Nb2 Nb1 150.8(4) . . ?
B22 Nb2 H42A 82(4) . . ?
C11 Nb2 H42A 135(4) . . ?
C12 Nb2 H42A 103(4) . . ?
B41 Nb2 H42A 77(4) . . ?
B21 Nb2 H42A 118(4) . . ?
C14 Nb2 H42A 89(4) . . ?
C15 Nb2 H42A 121(4) . . ?
B42 Nb2 H42A 34(4) . . ?
C13 Nb2 H42A 78(4) . . ?
Nb1 Nb2 H42A 74(4) . . ?
C15 C11 C12 106.4(16) . . ?
C15 C11 C16 131(2) . . ?
C12 C11 C16 122.1(18) . . ?
C15 C11 Nb2 74.1(9) . . ?
C12 C11 Nb2 72.8(9) . . ?
C16 C11 Nb2 126.7(13) . . ?
C11 C12 C13 105.1(15) . . ?
C11 C12 C17 127.2(19) . . ?
C13 C12 C17 126.9(19) . . ?
C11 C12 Nb2 71.8(9) . . ?
C13 C12 Nb2 73.8(9) . . ?
C17 C12 Nb2 126.7(12) . . ?
C14 C13 C12 107.4(17) . . ?
C14 C13 C18 131(2) . . ?
C12 C13 C18 120.7(19) . . ?
C14 C13 Nb2 73.0(10) . . ?
C12 C13 Nb2 70.8(9) . . ?
C18 C13 Nb2 128.1(13) . . ?
C13 C14 C15 112.2(17) . . ?
C13 C14 C19 122(2) . . ?
C15 C14 C19 125(2) . . ?
C13 C14 Nb2 75.1(10) . . ?
C15 C14 Nb2 73.8(10) . . ?
C19 C14 Nb2 127.4(12) . . ?
C14 C15 C11 108.9(17) . . ?
C14 C15 C20 127(2) . . ?
C11 C15 C20 124(2) . . ?
C14 C15 Nb2 73.5(10) . . ?
C11 C15 Nb2 71.7(9) . . ?
C20 C15 Nb2 120.3(12) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 S1 B22 99.6(5) . . ?
B22 B21 Nb2 66.8(6) . . ?
B22 B21 Nb1 67.9(6) . . ?
Nb2 B21 Nb1 76.1(4) . . ?
B22 B21 H21 138.2 . . ?
Nb2 B21 H21 138.2 . . ?
Nb1 B21 H21 138.2 . . ?
B21 B22 S1 108.4(8) . . ?
B21 B22 Nb2 68.8(6) . . ?
S1 B22 Nb2 143.1(8) . . ?
B21 B22 Nb1 68.1(6) . . ?
S1 B22 Nb1 138.1(7) . . ?
Nb2 B22 Nb1 76.8(4) . . ?
N24 C23 O31 115.6(11) . . ?
N24 C23 S1 130.5(9) . . ?
O31 C23 S1 113.9(8) . . ?
C23 N24 C25 104.3(11) . . ?
C26 C25 C30 118.8(15) . . ?
C26 C25 N24 132.8(14) . . ?
C30 C25 N24 108.4(13) . . ?
C27 C26 C25 117.6(15) . . ?
C27 C26 H26 121.2 . . ?
C25 C26 H26 121.2 . . ?
C28 C27 C26 124.4(17) . . ?
C28 C27 H27 117.8 . . ?
C26 C27 H27 117.8 . . ?
C27 C28 C29 120.9(18) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C30 C29 C28 114.4(14) . . ?
C30 C29 H29 122.8 . . ?
C28 C29 H29 122.8 . . ?
O31 C30 C29 126.8(12) . . ?
O31 C30 C25 109.2(12) . . ?
C29 C30 C25 124.0(13) . . ?
C30 O31 C23 102.5(9) . . ?
B42 B41 Nb2 69.4(7) . . ?
B42 B41 Nb1 68.2(6) . . ?
Nb2 B41 Nb1 76.2(4) . . ?
B42 B41 H41 137.6 . . ?
Nb2 B41 H41 137.6 . . ?
Nb1 B41 H41 137.6 . . ?
B41 B42 Nb1 68.4(6) . . ?
B41 B42 Nb2 67.2(6) . . ?
Nb1 B42 Nb2 75.6(4) . . ?
B41 B42 H42A 116(6) . . ?
Nb1 B42 H42A 102(6) . . ?
Nb2 B42 H42A 50(6) . . ?
B41 B42 H42B 111(8) . . ?
Nb1 B42 H42B 148(8) . . ?
Nb2 B42 H42B 136(8) . . ?
H42A B42 H42B 106(10) . . ?
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
Nb1 C4 2.346(12) . ?
Nb1 C3 2.381(12) . ?
Nb1 C5 2.383(13) . ?
Nb1 C2 2.390(12) . ?
Nb1 B22 2.398(14) . ?
Nb1 C1 2.400(13) . ?
Nb1 B21 2.402(14) . ?
Nb1 B42 2.404(13) . ?
Nb1 B41 2.407(13) . ?
Nb1 Nb2 2.9566(14) . ?
C1 C5 1.391(19) . ?
C1 C2 1.411(18) . ?
C1 C6 1.56(2) . ?
C2 C3 1.424(17) . ?
C2 C7 1.51(2) . ?
C3 C4 1.445(18) . ?
C3 C8 1.48(2) . ?
C4 C5 1.433(17) . ?
C4 C9 1.498(19) . ?
C5 C10 1.51(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
Nb2 B22 2.362(13) . ?
Nb2 C11 2.369(16) . ?
Nb2 C12 2.382(16) . ?
Nb2 B41 2.383(15) . ?
Nb2 B21 2.395(13) . ?
Nb2 C14 2.396(16) . ?
Nb2 C15 2.400(17) . ?
Nb2 B42 2.420(15) . ?
Nb2 C13 2.422(16) . ?
Nb2 H42A 1.86(14) . ?
C11 C15 1.40(3) . ?
C11 C12 1.44(3) . ?
C11 C16 1.50(3) . ?
C12 C13 1.46(2) . ?
C12 C17 1.51(3) . ?
C13 C14 1.32(3) . ?
C13 C18 1.52(3) . ?
C14 C15 1.35(3) . ?
C14 C19 1.56(3) . ?
C15 C20 1.53(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
S1 C23 1.736(13) . ?
S1 B22 1.910(14) . ?
B21 B22 1.799(17) . ?
B21 H21 1.0000 . ?
C23 N24 1.285(16) . ?
C23 O31 1.406(13) . ?
N24 C25 1.401(18) . ?
C25 C26 1.38(2) . ?
C25 C30 1.388(18) . ?
C26 C27 1.34(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.33(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.43(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.37(2) . ?
C29 H29 0.9500 . ?
C30 O31 1.361(16) . ?
B41 B42 1.777(19) . ?
B41 H41 1.0000 . ?
B42 H42A 1.38(14) . ?
B42 H42B 1.03(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
C5 C1 C2 C3 -0.7(15) . . . . ?
C6 C1 C2 C3 175.5(12) . . . . ?
Nb1 C1 C2 C3 -64.2(9) . . . . ?
C5 C1 C2 C7 -174.6(13) . . . . ?
C6 C1 C2 C7 2(2) . . . . ?
Nb1 C1 C2 C7 121.9(13) . . . . ?
C5 C1 C2 Nb1 63.5(9) . . . . ?
C6 C1 C2 Nb1 -120.3(12) . . . . ?
C1 C2 C3 C4 1.5(14) . . . . ?
C7 C2 C3 C4 175.7(12) . . . . ?
Nb1 C2 C3 C4 -63.4(8) . . . . ?
C1 C2 C3 C8 -174.2(13) . . . . ?
C7 C2 C3 C8 0(2) . . . . ?
Nb1 C2 C3 C8 121.0(14) . . . . ?
C1 C2 C3 Nb1 64.8(9) . . . . ?
C7 C2 C3 Nb1 -120.9(12) . . . . ?
C2 C3 C4 C5 -1.7(13) . . . . ?
C8 C3 C4 C5 174.0(13) . . . . ?
Nb1 C3 C4 C5 -66.4(8) . . . . ?
C2 C3 C4 C9 -170.2(12) . . . . ?
C8 C3 C4 C9 6(2) . . . . ?
Nb1 C3 C4 C9 125.0(13) . . . . ?
C2 C3 C4 Nb1 64.8(8) . . . . ?
C8 C3 C4 Nb1 -119.5(13) . . . . ?
C2 C1 C5 C4 -0.4(14) . . . . ?
C6 C1 C5 C4 -176.5(12) . . . . ?
Nb1 C1 C5 C4 63.2(9) . . . . ?
C2 C1 C5 C10 175.2(12) . . . . ?
C6 C1 C5 C10 -1(2) . . . . ?
Nb1 C1 C5 C10 -121.2(13) . . . . ?
C2 C1 C5 Nb1 -63.5(9) . . . . ?
C6 C1 C5 Nb1 120.4(13) . . . . ?
C3 C4 C5 C1 1.3(14) . . . . ?
C9 C4 C5 C1 169.9(13) . . . . ?
Nb1 C4 C5 C1 -65.0(9) . . . . ?
C3 C4 C5 C10 -174.4(12) . . . . ?
C9 C4 C5 C10 -6(2) . . . . ?
Nb1 C4 C5 C10 119.3(13) . . . . ?
C3 C4 C5 Nb1 66.3(8) . . . . ?
C9 C4 C5 Nb1 -125.1(13) . . . . ?
C15 C11 C12 C13 -0.3(16) . . . . ?
C16 C11 C12 C13 -170.2(16) . . . . ?
Nb2 C11 C12 C13 66.8(10) . . . . ?
C15 C11 C12 C17 170.2(17) . . . . ?
C16 C11 C12 C17 0(3) . . . . ?
Nb2 C11 C12 C17 -122.7(18) . . . . ?
C15 C11 C12 Nb2 -67.1(10) . . . . ?
C16 C11 C12 Nb2 123.0(16) . . . . ?
C11 C12 C13 C14 -1.1(17) . . . . ?
C17 C12 C13 C14 -171.6(17) . . . . ?
Nb2 C12 C13 C14 64.3(11) . . . . ?
C11 C12 C13 C18 171.0(16) . . . . ?
C17 C12 C13 C18 1(3) . . . . ?
Nb2 C12 C13 C18 -123.5(16) . . . . ?
C11 C12 C13 Nb2 -65.5(10) . . . . ?
C17 C12 C13 Nb2 124.1(17) . . . . ?
C12 C13 C14 C15 2.2(18) . . . . ?
C18 C13 C14 C15 -168.8(18) . . . . ?
Nb2 C13 C14 C15 65.1(12) . . . . ?
C12 C13 C14 C19 172.0(15) . . . . ?
C18 C13 C14 C19 1(3) . . . . ?
Nb2 C13 C14 C19 -125.1(16) . . . . ?
C12 C13 C14 Nb2 -62.9(10) . . . . ?
C18 C13 C14 Nb2 126(2) . . . . ?
C13 C14 C15 C11 -2.4(19) . . . . ?
C19 C14 C15 C11 -171.8(16) . . . . ?
Nb2 C14 C15 C11 63.5(11) . . . . ?
C13 C14 C15 C20 178.2(17) . . . . ?
C19 C14 C15 C20 9(3) . . . . ?
Nb2 C14 C15 C20 -115.9(18) . . . . ?
C13 C14 C15 Nb2 -65.9(12) . . . . ?
C19 C14 C15 Nb2 124.7(17) . . . . ?
C12 C11 C15 C14 1.6(17) . . . . ?
C16 C11 C15 C14 170.3(19) . . . . ?
Nb2 C11 C15 C14 -64.6(11) . . . . ?
C12 C11 C15 C20 -179.1(16) . . . . ?
C16 C11 C15 C20 -10(3) . . . . ?
Nb2 C11 C15 C20 114.7(16) . . . . ?
C12 C11 C15 Nb2 66.2(10) . . . . ?
C16 C11 C15 Nb2 -125.0(19) . . . . ?
Nb2 B21 B22 S1 -140.8(8) . . . . ?
Nb1 B21 B22 S1 135.4(7) . . . . ?
Nb1 B21 B22 Nb2 -83.8(3) . . . . ?
Nb2 B21 B22 Nb1 83.8(3) . . . . ?
B22 S1 C23 N24 -7.5(14) . . . . ?
B22 S1 C23 O31 175.1(9) . . . . ?
O31 C23 N24 C25 0.3(15) . . . . ?
S1 C23 N24 C25 -176.9(10) . . . . ?
C23 N24 C25 C26 177.7(16) . . . . ?
C23 N24 C25 C30 -0.5(15) . . . . ?
C30 C25 C26 C27 -1(2) . . . . ?
N24 C25 C26 C27 -179.1(15) . . . . ?
C25 C26 C27 C28 1(3) . . . . ?
C26 C27 C28 C29 0(3) . . . . ?
C27 C28 C29 C30 0(2) . . . . ?
C28 C29 C30 O31 178.4(12) . . . . ?
C28 C29 C30 C25 -1(2) . . . . ?
C26 C25 C30 O31 -178.0(12) . . . . ?
N24 C25 C30 O31 0.5(15) . . . . ?
C26 C25 C30 C29 1(2) . . . . ?
N24 C25 C30 C29 179.6(13) . . . . ?
C29 C30 O31 C23 -179.4(14) . . . . ?
C25 C30 O31 C23 -0.3(13) . . . . ?
N24 C23 O31 C30 0.0(14) . . . . ?
S1 C23 O31 C30 177.7(8) . . . . ?
Nb2 B41 B42 Nb1 -82.9(3) . . . . ?
Nb1 B41 B42 Nb2 82.9(3) . . . . ?
