#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:53:43 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263774 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/66/7706620.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_7706620
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_compound_source        'synthesis as described'
_chemical_formula_moiety         'C26 H46 B4 Nb2 Se'
_chemical_formula_sum            'C26 H46 B4 Nb2 Se'
_chemical_formula_weight         666.65
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc26s6dm
_audit_update_record
;
2020-12-08 deposited with the CCDC.	2021-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                101.994(3)
_cell_angle_beta                 94.204(3)
_cell_angle_gamma                106.275(4)
_cell_formula_units_Z            2
_cell_length_a                   8.0962(8)
_cell_length_b                   10.3403(11)
_cell_length_c                   19.0685(19)
_cell_measurement_reflns_used    9736
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.5052
_cell_measurement_theta_min      2.6063
_cell_measurement_wavelength     0.71073
_cell_volume                     1484.2(3)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      0.0423051
_diffrn_orient_matrix_UB_12      0.0488540
_diffrn_orient_matrix_UB_13      -0.0383333
_diffrn_orient_matrix_UB_21      -0.0484156
_diffrn_orient_matrix_UB_22      -0.0892164
_diffrn_orient_matrix_UB_23      -0.0376016
_diffrn_orient_matrix_UB_31      -0.1129327
_diffrn_orient_matrix_UB_32      0.0203906
_diffrn_orient_matrix_UB_33      -0.0069685
_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  0.0320
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26480
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.522
_diffrn_reflns_theta_min         2.113
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.011
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_description       prism
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         6760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0237P)²+1.3288P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0590
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6181
_reflns_number_total             6760
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0dt04362a2.cif
_cod_data_source_block           SGGAH11
_cod_depositor_comments
'Adding full bibliography for 7706618--7706622.cif.'
_cod_database_code               7706620
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.46774(2) 0.59978(2) 0.76209(2) 0.01372(5) Uani 1 1 d . . . . .
C1 C 0.7137(3) 0.7086(2) 0.85537(11) 0.0228(4) Uani 1 1 d . . . . .
C2 C 0.7267(3) 0.7865(2) 0.80102(10) 0.0204(4) Uani 1 1 d . . . . .
C3 C 0.5870(3) 0.84467(19) 0.80169(10) 0.0194(4) Uani 1 1 d . . . . .
C4 C 0.4859(3) 0.8009(2) 0.85547(10) 0.0202(4) Uani 1 1 d . . . . .
C5 C 0.5646(3) 0.7162(2) 0.88834(10) 0.0226(4) Uani 1 1 d . . . . .
C6 C 0.8432(4) 0.6401(3) 0.87754(15) 0.0404(6) Uani 1 1 d . . . . .
H6A H 0.932845 0.706512 0.915523 0.061 Uiso 1 1 calc R U . . .
H6B H 0.897280 0.608788 0.835561 0.061 Uiso 1 1 calc R U . . .
H6C H 0.783837 0.560150 0.895983 0.061 Uiso 1 1 calc R U . . .
C7 C 0.8751(3) 0.8188(2) 0.75777(13) 0.0315(5) Uani 1 1 d . . . . .
H7A H 0.832471 0.832509 0.711259 0.047 Uiso 1 1 calc R U . . .
H7B H 0.924426 0.741450 0.749192 0.047 Uiso 1 1 calc R U . . .
H7C H 0.964838 0.903462 0.784720 0.047 Uiso 1 1 calc R U . . .
C8 C 0.5577(4) 0.9433(2) 0.75764(12) 0.0309(5) Uani 1 1 d . . . . .
H8A H 0.639838 1.035819 0.778278 0.046 Uiso 1 1 calc R U . . .
H8B H 0.438550 0.947998 0.758381 0.046 Uiso 1 1 calc R U . . .
H8C H 0.575519 0.910462 0.707584 0.046 Uiso 1 1 calc R U . . .
C9 C 0.3372(3) 0.8501(3) 0.87974(13) 0.0334(5) Uani 1 1 d . . . . .
H9A H 0.381664 0.934767 0.918657 0.050 Uiso 1 1 calc R U . . .
H9B H 0.256835 0.778038 0.897567 0.050 Uiso 1 1 calc R U . . .
H9C H 0.275925 0.869773 0.838866 0.050 Uiso 1 1 calc R U . . .
C10 C 0.5051(4) 0.6540(3) 0.95024(12) 0.0394(6) Uani 1 1 d . . . . .
H10A H 0.531162 0.565945 0.945889 0.059 Uiso 1 1 calc R U . . .
H10B H 0.379518 0.637553 0.949008 0.059 Uiso 1 1 calc R U . . .
H10C H 0.565713 0.718154 0.996158 0.059 Uiso 1 1 calc R U . . .
Nb2 Nb 0.25805(2) 0.35666(2) 0.64781(2) 0.01339(5) Uani 1 1 d . . . . .
C11 C 0.1483(3) 0.1124(2) 0.60320(11) 0.0243(4) Uani 1 1 d . . . . .
C12 C 0.2394(3) 0.1655(2) 0.54905(11) 0.0237(4) Uani 1 1 d . . . . .
C13 C 0.1492(3) 0.2483(2) 0.52100(10) 0.0200(4) Uani 1 1 d . . . . .
C14 C 0.0037(3) 0.2479(2) 0.55807(10) 0.0208(4) Uani 1 1 d . . . . .
C15 C 0.0037(3) 0.1648(2) 0.60958(11) 0.0235(4) Uani 1 1 d . . . . .
C16 C 0.1924(4) 0.0113(2) 0.64194(14) 0.0394(6) Uani 1 1 d . . . . .
H16A H 0.135103 -0.083533 0.613355 0.059 Uiso 1 1 calc R U . . .
H16B H 0.152401 0.023157 0.689464 0.059 Uiso 1 1 calc R U . . .
H16C H 0.318557 0.028472 0.648271 0.059 Uiso 1 1 calc R U . . .
C17 C 0.3906(4) 0.1268(3) 0.52036(14) 0.0398(6) Uani 1 1 d . . . . .
H17A H 0.468485 0.120069 0.560368 0.060 Uiso 1 1 calc R U . . .
H17B H 0.453842 0.197887 0.496945 0.060 Uiso 1 1 calc R U . . .
H17C H 0.348615 0.037129 0.484966 0.060 Uiso 1 1 calc R U . . .
C18 C 0.1937(3) 0.3173(3) 0.45943(12) 0.0342(5) Uani 1 1 d . . . . .
H18A H 0.121573 0.258400 0.414350 0.051 Uiso 1 1 calc R U . . .
H18B H 0.316626 0.330868 0.454422 0.051 Uiso 1 1 calc R U . . .
H18C H 0.171771 0.407449 0.469575 0.051 Uiso 1 1 calc R U . . .
C19 C -0.1315(3) 0.3156(3) 0.54220(14) 0.0359(5) Uani 1 1 d . . . . .
H19A H -0.075884 0.403789 0.530044 0.054 Uiso 1 1 calc R U . . .
H19B H -0.189676 0.332990 0.584915 0.054 Uiso 1 1 calc R U . . .
H19C H -0.217210 0.254414 0.501279 0.054 Uiso 1 1 calc R U . . .
C20 C -0.1346(3) 0.1277(3) 0.65699(13) 0.0391(6) Uani 1 1 d . . . . .
H20A H -0.188984 0.201848 0.667583 0.059 Uiso 1 1 calc R U . . .
H20B H -0.081921 0.116385 0.702372 0.059 Uiso 1 1 calc R U . . .
H20C H -0.222927 0.040679 0.631846 0.059 Uiso 1 1 calc R U . . .
Se1 Se 0.33751(3) 0.24009(2) 0.84167(2) 0.02312(6) Uani 1 1 d . . . . .
C21 C 0.1177(3) 0.2195(2) 0.87688(10) 0.0216(4) Uani 1 1 d . . . . .
C22 C 0.0109(3) 0.3002(2) 0.86670(13) 0.0311(5) Uani 1 1 d . . . . .
H22 H 0.047600 0.372919 0.842629 0.037 Uiso 1 1 calc R U . . .
C23 C -0.1503(4) 0.2749(3) 0.89170(15) 0.0368(6) Uani 1 1 d . . . . .
H23 H -0.223617 0.329385 0.883849 0.044 Uiso 1 1 calc R U . . .
C24 C -0.2038(3) 0.1703(3) 0.92799(12) 0.0325(5) Uani 1 1 d . . . . .
H24 H -0.312667 0.154120 0.945622 0.039 Uiso 1 1 calc R U . . .
C25 C -0.0982(3) 0.0904(2) 0.93826(12) 0.0299(5) Uani 1 1 d . . . . .
H25 H -0.134877 0.018132 0.962652 0.036 Uiso 1 1 calc R U . . .
C26 C 0.0613(3) 0.1146(2) 0.91325(11) 0.0258(4) Uani 1 1 d . . . . .
H26 H 0.133308 0.059019 0.920950 0.031 Uiso 1 1 calc R U . . .
B31 B 0.3363(3) 0.3669(2) 0.77358(11) 0.0170(4) Uani 1 1 d . . . . .
H31A H 0.200(3) 0.323(2) 0.7371(12) 0.020 Uiso 1 1 d . U . . .
H31B H 0.334(3) 0.479(2) 0.8111(12) 0.020 Uiso 1 1 d . U . . .
B32 B 0.5183(3) 0.3769(2) 0.72589(12) 0.0189(4) Uani 1 1 d . . . . .
H32A H 0.600(3) 0.316(2) 0.7414(13) 0.023 Uiso 1 1 d . U . . .
H32B H 0.617(3) 0.493(2) 0.7331(13) 0.023 Uiso 1 1 d . U . . .
H32C H 0.486(3) 0.339(2) 0.6613(13) 0.023 Uiso 1 1 d . U . . .
B33 B 0.2073(3) 0.5780(2) 0.68494(12) 0.0208(4) Uani 1 1 d . . . . .
H33A H 0.130(3) 0.640(3) 0.6689(13) 0.025 Uiso 1 1 d . U . . .
H33B H 0.109(3) 0.463(3) 0.6786(13) 0.025 Uiso 1 1 d . U . . .
H33C H 0.240(3) 0.619(2) 0.7500(13) 0.025 Uiso 1 1 d . U . . .
B34 B 0.3901(3) 0.5892(2) 0.63616(12) 0.0211(4) Uani 1 1 d . . . . .
H34A H 0.395(3) 0.655(3) 0.5990(13) 0.025 Uiso 1 1 d . U . . .
H34C H 0.403(3) 0.476(3) 0.5994(13) 0.025 Uiso 1 1 d . U . . .
H34B H 0.531(3) 0.635(2) 0.6741(13) 0.025 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'
Se Se -0.0929 2.2259 '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
C2 Nb1 C3 34.92(7) . . ?
C2 Nb1 C4 57.76(7) . . ?
C3 Nb1 C4 34.75(6) . . ?
C2 Nb1 C1 34.91(7) . . ?
C3 Nb1 C1 57.74(7) . . ?
C4 Nb1 C1 57.20(7) . . ?
C2 Nb1 B31 140.99(7) . . ?
C3 Nb1 B31 156.56(7) . . ?
C4 Nb1 B31 122.67(7) . . ?
C1 Nb1 B31 108.27(7) . . ?
C2 Nb1 B33 130.67(8) . . ?
C3 Nb1 B33 101.38(7) . . ?
C4 Nb1 B33 101.45(8) . . ?
C1 Nb1 B33 157.67(7) . . ?
B31 Nb1 B33 88.35(8) . . ?
C2 Nb1 B34 105.53(7) . . ?
C3 Nb1 B34 97.39(7) . . ?
C4 Nb1 B34 121.68(8) . . ?
C1 Nb1 B34 138.67(8) . . ?
B31 Nb1 B34 104.22(7) . . ?
B33 Nb1 B34 43.73(8) . . ?
C2 Nb1 C5 57.63(7) . . ?
C3 Nb1 C5 57.69(7) . . ?
C4 Nb1 C5 34.55(7) . . ?
C1 Nb1 C5 34.11(8) . . ?
B31 Nb1 C5 99.81(7) . . ?
B33 Nb1 C5 130.29(8) . . ?
B34 Nb1 C5 154.64(7) . . ?
C2 Nb1 B32 113.20(8) . . ?
C3 Nb1 B32 147.97(8) . . ?
C4 Nb1 B32 149.28(7) . . ?
C1 Nb1 B32 97.78(7) . . ?
B31 Nb1 B32 43.21(8) . . ?
B33 Nb1 B32 104.55(8) . . ?
B34 Nb1 B32 88.70(8) . . ?
C5 Nb1 B32 114.76(7) . . ?
C2 Nb1 Nb2 148.35(5) . . ?
C3 Nb1 Nb2 148.33(5) . . ?
C4 Nb1 Nb2 149.99(5) . . ?
C1 Nb1 Nb2 150.16(5) . . ?
B31 Nb1 Nb2 52.13(5) . . ?
B33 Nb1 Nb2 52.17(5) . . ?
B34 Nb1 Nb2 52.08(5) . . ?
C5 Nb1 Nb2 150.95(5) . . ?
B32 Nb1 Nb2 52.39(5) . . ?
C2 Nb1 H31B 131.8(7) . . ?
C3 Nb1 H31B 127.6(7) . . ?
C4 Nb1 H31B 92.9(7) . . ?
C1 Nb1 H31B 97.9(7) . . ?
B31 Nb1 H31B 30.3(7) . . ?
B33 Nb1 H31B 89.1(8) . . ?
B34 Nb1 H31B 122.7(7) . . ?
C5 Nb1 H31B 76.4(7) . . ?
B32 Nb1 H31B 71.6(7) . . ?
Nb2 Nb1 H31B 74.7(7) . . ?
C2 Nb1 H32B 85.0(8) . . ?
C3 Nb1 H32B 119.0(8) . . ?
C4 Nb1 H32B 136.0(8) . . ?
C1 Nb1 H32B 78.9(7) . . ?
B31 Nb1 H32B 71.3(7) . . ?
B33 Nb1 H32B 121.5(7) . . ?
B34 Nb1 H32B 88.1(7) . . ?
C5 Nb1 H32B 107.4(7) . . ?
B32 Nb1 H32B 29.5(7) . . ?
Nb2 Nb1 H32B 73.4(7) . . ?
H31B Nb1 H32B 96.5(10) . . ?
C2 Nb1 H33C 124.6(7) . . ?
C3 Nb1 H33C 89.7(7) . . ?
C4 Nb1 H33C 76.5(7) . . ?
C1 Nb1 H33C 132.9(7) . . ?
B31 Nb1 H33C 88.4(7) . . ?
B33 Nb1 H33C 29.7(7) . . ?
B34 Nb1 H33C 71.9(7) . . ?
C5 Nb1 H33C 101.0(7) . . ?
B32 Nb1 H33C 121.9(7) . . ?
Nb2 Nb1 H33C 73.9(7) . . ?
H31B Nb1 H33C 74.6(10) . . ?
H32B Nb1 H33C 147.3(11) . . ?
C2 Nb1 H34B 78.4(8) . . ?
C3 Nb1 H34B 82.1(8) . . ?
C4 Nb1 H34B 115.4(8) . . ?
C1 Nb1 H34B 109.3(8) . . ?
B31 Nb1 H34B 121.3(8) . . ?
B33 Nb1 H34B 72.1(8) . . ?
B34 Nb1 H34B 29.8(8) . . ?
C5 Nb1 H34B 135.3(8) . . ?
B32 Nb1 H34B 88.2(8) . . ?
Nb2 Nb1 H34B 73.5(8) . . ?
H31B Nb1 H34B 148.2(11) . . ?
H32B Nb1 H34B 73.5(11) . . ?
H33C Nb1 H34B 97.3(11) . . ?
C5 C1 C2 108.15(18) . . ?
C5 C1 C6 125.8(2) . . ?
C2 C1 C6 125.9(2) . . ?
C5 C1 Nb1 73.44(12) . . ?
C2 C1 Nb1 70.87(11) . . ?
C6 C1 Nb1 124.96(14) . . ?
C3 C2 C1 108.07(18) . . ?
C3 C2 C7 125.09(19) . . ?
C1 C2 C7 126.3(2) . . ?
C3 C2 Nb1 73.05(11) . . ?
C1 C2 Nb1 74.21(11) . . ?
C7 C2 Nb1 125.09(14) . . ?
C2 C3 C4 107.78(17) . . ?
C2 C3 C8 126.36(19) . . ?
C4 C3 C8 125.7(2) . . ?
C2 C3 Nb1 72.03(11) . . ?
C4 C3 Nb1 73.63(11) . . ?
C8 C3 Nb1 123.37(14) . . ?
C3 C4 C5 108.06(19) . . ?
C3 C4 C9 125.6(2) . . ?
C5 C4 C9 125.86(19) . . ?
C3 C4 Nb1 71.62(11) . . ?
C5 C4 Nb1 73.38(11) . . ?
C9 C4 Nb1 126.65(15) . . ?
C1 C5 C4 107.91(17) . . ?
C1 C5 C10 126.3(2) . . ?
C4 C5 C10 125.7(2) . . ?
C1 C5 Nb1 72.45(11) . . ?
C4 C5 Nb1 72.08(11) . . ?
C10 C5 Nb1 124.06(15) . . ?
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 . . ?
C15 Nb2 C11 34.98(8) . . ?
C15 Nb2 C12 57.82(8) . . ?
C11 Nb2 C12 34.81(7) . . ?
C15 Nb2 B34 142.75(8) . . ?
C11 Nb2 B34 153.68(7) . . ?
C12 Nb2 B34 119.20(8) . . ?
C15 Nb2 B31 104.74(7) . . ?
C11 Nb2 B31 99.30(7) . . ?
C12 Nb2 B31 125.28(7) . . ?
B34 Nb2 B31 104.29(7) . . ?
C15 Nb2 B33 114.84(8) . . ?
C11 Nb2 B33 149.81(8) . . ?
C12 Nb2 B33 146.20(7) . . ?
B34 Nb2 B33 43.75(8) . . ?
B31 Nb2 B33 88.32(7) . . ?
C15 Nb2 C14 34.88(7) . . ?
C11 Nb2 C14 57.78(7) . . ?
C12 Nb2 C14 57.24(7) . . ?
B34 Nb2 C14 109.08(7) . . ?
B31 Nb2 C14 136.69(7) . . ?
B33 Nb2 C14 97.05(8) . . ?
C15 Nb2 B32 128.48(8) . . ?
C11 Nb2 B32 100.81(8) . . ?
C12 Nb2 B32 103.57(7) . . ?
B34 Nb2 B32 88.76(8) . . ?
B31 Nb2 B32 43.20(8) . . ?
B33 Nb2 B32 104.53(8) . . ?
C14 Nb2 B32 158.26(7) . . ?
C15 Nb2 C13 57.49(7) . . ?
C11 Nb2 C13 57.57(7) . . ?
C12 Nb2 C13 34.44(7) . . ?
B34 Nb2 C13 98.25(7) . . ?
B31 Nb2 C13 156.87(7) . . ?
B33 Nb2 C13 112.00(7) . . ?
C14 Nb2 C13 34.07(7) . . ?
B32 Nb2 C13 133.66(7) . . ?
C15 Nb2 Nb1 148.74(5) . . ?
C11 Nb2 Nb1 149.56(5) . . ?
C12 Nb2 Nb1 150.36(5) . . ?
B34 Nb2 Nb1 52.17(5) . . ?
B31 Nb2 Nb1 52.11(5) . . ?
B33 Nb2 Nb1 52.15(6) . . ?
C14 Nb2 Nb1 149.13(5) . . ?
B32 Nb2 Nb1 52.38(5) . . ?
C13 Nb2 Nb1 150.06(5) . . ?
C15 Nb2 H31A 79.1(7) . . ?
C11 Nb2 H31A 85.6(7) . . ?
C12 Nb2 H31A 119.5(7) . . ?
B34 Nb2 H31A 120.7(7) . . ?
B31 Nb2 H31A 28.7(8) . . ?
B33 Nb2 H31A 87.6(7) . . ?
C14 Nb2 H31A 108.4(8) . . ?
B32 Nb2 H31A 70.5(8) . . ?
C13 Nb2 H31A 136.5(8) . . ?
Nb1 Nb2 H31A 72.5(7) . . ?
C15 Nb2 H32C 123.5(7) . . ?
C11 Nb2 H32C 88.8(7) . . ?
C12 Nb2 H32C 78.6(7) . . ?
B34 Nb2 H32C 88.0(7) . . ?
B31 Nb2 H32C 71.0(7) . . ?
B33 Nb2 H32C 121.2(7) . . ?
C14 Nb2 H32C 135.7(7) . . ?
B32 Nb2 H32C 29.1(7) . . ?
C13 Nb2 H32C 105.0(7) . . ?
Nb1 Nb2 H32C 73.0(7) . . ?
H31A Nb2 H32C 95.7(10) . . ?
C15 Nb2 H33B 86.5(8) . . ?
C11 Nb2 H33B 121.1(8) . . ?
C12 Nb2 H33B 135.0(8) . . ?
B34 Nb2 H33B 72.1(7) . . ?
B31 Nb2 H33B 87.2(7) . . ?
B33 Nb2 H33B 29.6(7) . . ?
C14 Nb2 H33B 77.8(8) . . ?
B32 Nb2 H33B 120.7(8) . . ?
C13 Nb2 H33B 104.9(7) . . ?
Nb1 Nb2 H33B 73.0(8) . . ?
H31A Nb2 H33B 73.0(10) . . ?
H32C Nb2 H33B 146.1(11) . . ?
C15 Nb2 H34C 133.8(8) . . ?
C11 Nb2 H34C 123.7(7) . . ?
C12 Nb2 H34C 88.9(7) . . ?
B34 Nb2 H34C 31.6(8) . . ?
B31 Nb2 H34C 121.1(8) . . ?
B33 Nb2 H34C 74.1(8) . . ?
C14 Nb2 H34C 101.5(8) . . ?
B32 Nb2 H34C 87.1(8) . . ?
C13 Nb2 H34C 76.8(7) . . ?
Nb1 Nb2 H34C 74.3(8) . . ?
H31A Nb2 H34C 146.7(11) . . ?
H32C Nb2 H34C 71.8(10) . . ?
H33B Nb2 H34C 99.9(11) . . ?
C15 C11 C12 107.67(18) . . ?
C15 C11 C16 127.0(2) . . ?
C12 C11 C16 125.2(2) . . ?
C15 C11 Nb2 72.23(11) . . ?
C12 C11 Nb2 73.32(11) . . ?
C16 C11 Nb2 123.35(15) . . ?
C11 C12 C13 108.29(19) . . ?
C11 C12 C17 125.6(2) . . ?
C13 C12 C17 125.7(2) . . ?
C11 C12 Nb2 71.87(11) . . ?
C13 C12 Nb2 74.11(11) . . ?
C17 C12 Nb2 125.50(15) . . ?
C14 C13 C12 108.01(18) . . ?
C14 C13 C18 125.6(2) . . ?
C12 C13 C18 126.3(2) . . ?
C14 C13 Nb2 72.43(11) . . ?
C12 C13 Nb2 71.45(11) . . ?
C18 C13 Nb2 124.65(14) . . ?
C13 C14 C15 107.94(19) . . ?
C13 C14 C19 125.35(19) . . ?
C15 C14 C19 126.6(2) . . ?
C13 C14 Nb2 73.50(11) . . ?
C15 C14 Nb2 70.76(11) . . ?
C19 C14 Nb2 124.28(15) . . ?
C11 C15 C14 108.08(18) . . ?
C11 C15 C20 125.7(2) . . ?
C14 C15 C20 126.0(2) . . ?
C11 C15 Nb2 72.79(11) . . ?
C14 C15 Nb2 74.36(11) . . ?
C20 C15 Nb2 123.27(15) . . ?
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 . . ?
C21 Se1 B31 103.19(9) . . ?
C22 C21 C26 118.6(2) . . ?
C22 C21 Se1 123.90(16) . . ?
C26 C21 Se1 117.51(17) . . ?
C21 C22 C23 120.2(2) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 120.3(2) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 119.6(2) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 120.3(2) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 121.0(2) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
B32 B31 Se1 108.99(13) . . ?
B32 B31 Nb1 68.83(10) . . ?
Se1 B31 Nb1 142.14(10) . . ?
B32 B31 Nb2 68.82(10) . . ?
Se1 B31 Nb2 140.59(10) . . ?
Nb1 B31 Nb2 75.76(6) . . ?
B32 B31 H31A 115.3(12) . . ?
Se1 B31 H31A 106.7(11) . . ?
Nb1 B31 H31A 107.9(11) . . ?
Nb2 B31 H31A 49.7(11) . . ?
B32 B31 H31B 114.6(12) . . ?
Se1 B31 H31B 106.6(11) . . ?
Nb1 B31 H31B 49.9(11) . . ?
Nb2 B31 H31B 109.7(11) . . ?
H31A B31 H31B 104.1(17) . . ?
B31 B32 Nb1 67.96(10) . . ?
B31 B32 Nb2 67.98(10) . . ?
Nb1 B32 Nb2 75.23(7) . . ?
B31 B32 H32A 113.2(13) . . ?
Nb1 B32 H32A 142.1(13) . . ?
Nb2 B32 H32A 142.1(13) . . ?
B31 B32 H32B 115.3(12) . . ?
Nb1 B32 H32B 50.3(12) . . ?
Nb2 B32 H32B 107.9(12) . . ?
H32A B32 H32B 105.1(18) . . ?
B31 B32 H32C 115.9(12) . . ?
Nb1 B32 H32C 108.0(12) . . ?
Nb2 B32 H32C 50.9(12) . . ?
H32A B32 H32C 104.9(17) . . ?
H32B B32 H32C 101.1(16) . . ?
B34 B33 Nb1 68.14(11) . . ?
B34 B33 Nb2 68.02(11) . . ?
Nb1 B33 Nb2 75.68(7) . . ?
B34 B33 H33A 110.7(13) . . ?
Nb1 B33 H33A 141.0(13) . . ?
Nb2 B33 H33A 142.1(13) . . ?
B34 B33 H33B 116.2(12) . . ?
Nb1 B33 H33B 108.1(12) . . ?
Nb2 B33 H33B 51.0(12) . . ?
H33A B33 H33B 106.7(19) . . ?
B34 B33 H33C 116.5(13) . . ?
Nb1 B33 H33C 51.9(13) . . ?
Nb2 B33 H33C 110.2(12) . . ?
H33A B33 H33C 103.9(17) . . ?
H33B B33 H33C 101.6(16) . . ?
B33 B34 Nb2 68.23(10) . . ?
B33 B34 Nb1 68.13(10) . . ?
Nb2 B34 Nb1 75.74(6) . . ?
B33 B34 H34A 112.6(14) . . ?
Nb2 B34 H34A 142.2(13) . . ?
Nb1 B34 H34A 141.4(13) . . ?
B33 B34 H34C 116.7(12) . . ?
Nb2 B34 H34C 51.1(11) . . ?
Nb1 B34 H34C 107.6(11) . . ?
H34A B34 H34C 105.6(17) . . ?
B33 B34 H34B 114.7(12) . . ?
Nb2 B34 H34B 108.1(11) . . ?
Nb1 B34 H34B 49.7(11) . . ?
H34A B34 H34B 105.2(18) . . ?
H34C B34 H34B 100.6(17) . . ?
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 C2 2.362(2) . ?
Nb1 C3 2.3755(19) . ?
Nb1 C4 2.4016(19) . ?
Nb1 C1 2.406(2) . ?
Nb1 B31 2.407(2) . ?
Nb1 B33 2.409(2) . ?
Nb1 B34 2.409(2) . ?
Nb1 C5 2.4186(19) . ?
Nb1 B32 2.422(2) . ?
Nb1 Nb2 2.9563(3) . ?
Nb1 H31B 1.87(2) . ?
Nb1 H32B 1.89(2) . ?
Nb1 H33C 1.92(3) . ?
Nb1 H34B 1.87(2) . ?
C1 C5 1.415(3) . ?
C1 C2 1.431(3) . ?
C1 C6 1.502(3) . ?
C2 C3 1.422(3) . ?
C2 C7 1.507(3) . ?
C3 C4 1.427(3) . ?
C3 C8 1.505(3) . ?
C4 C5 1.431(3) . ?
C4 C9 1.500(3) . ?
C5 C10 1.505(3) . ?
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 C15 2.365(2) . ?
Nb2 C11 2.373(2) . ?
Nb2 C12 2.392(2) . ?
Nb2 B34 2.406(2) . ?
Nb2 B31 2.408(2) . ?
Nb2 B33 2.410(2) . ?
Nb2 C14 2.412(2) . ?
Nb2 B32 2.422(2) . ?
Nb2 C13 2.4263(19) . ?
Nb2 H31A 1.87(2) . ?
Nb2 H32C 1.91(3) . ?
Nb2 H33B 1.90(3) . ?
Nb2 H34C 1.89(2) . ?
C11 C15 1.424(3) . ?
C11 C12 1.425(3) . ?
C11 C16 1.502(3) . ?
C12 C13 1.427(3) . ?
C12 C17 1.497(3) . ?
C13 C14 1.418(3) . ?
C13 C18 1.511(3) . ?
C14 C15 1.433(3) . ?
C14 C19 1.500(3) . ?
C15 C20 1.507(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 . ?
Se1 C21 1.920(2) . ?
Se1 B31 2.030(2) . ?
C21 C22 1.389(3) . ?
C21 C26 1.395(3) . ?
C22 C23 1.396(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
B31 B32 1.778(3) . ?
B31 H31A 1.18(2) . ?
B31 H31B 1.23(2) . ?
B32 H32A 1.10(2) . ?
B32 H32B 1.21(2) . ?
B32 H32C 1.20(2) . ?
B33 B34 1.794(3) . ?
B33 H33A 1.08(3) . ?
B33 H33B 1.21(2) . ?
B33 H33C 1.21(2) . ?
B34 H34A 1.07(2) . ?
B34 H34C 1.27(2) . ?
B34 H34B 1.22(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 1.3(2) . . . . ?
C6 C1 C2 C3 -174.42(19) . . . . ?
Nb1 C1 C2 C3 65.73(13) . . . . ?
C5 C1 C2 C7 173.29(19) . . . . ?
C6 C1 C2 C7 -2.4(3) . . . . ?
Nb1 C1 C2 C7 -122.2(2) . . . . ?
C5 C1 C2 Nb1 -64.46(14) . . . . ?
C6 C1 C2 Nb1 119.8(2) . . . . ?
C1 C2 C3 C4 -1.0(2) . . . . ?
C7 C2 C3 C4 -173.18(19) . . . . ?
Nb1 C2 C3 C4 65.47(13) . . . . ?
C1 C2 C3 C8 174.85(19) . . . . ?
C7 C2 C3 C8 2.7(3) . . . . ?
Nb1 C2 C3 C8 -118.6(2) . . . . ?
C1 C2 C3 Nb1 -66.51(13) . . . . ?
C7 C2 C3 Nb1 121.36(19) . . . . ?
C2 C3 C4 C5 0.4(2) . . . . ?
C8 C3 C4 C5 -175.51(19) . . . . ?
Nb1 C3 C4 C5 64.82(13) . . . . ?
C2 C3 C4 C9 173.20(19) . . . . ?
C8 C3 C4 C9 -2.7(3) . . . . ?
Nb1 C3 C4 C9 -122.4(2) . . . . ?
C2 C3 C4 Nb1 -64.41(13) . . . . ?
C8 C3 C4 Nb1 119.7(2) . . . . ?
C2 C1 C5 C4 -1.0(2) . . . . ?
C6 C1 C5 C4 174.69(19) . . . . ?
Nb1 C1 C5 C4 -63.81(13) . . . . ?
C2 C1 C5 C10 -177.44(19) . . . . ?
C6 C1 C5 C10 -1.7(3) . . . . ?
Nb1 C1 C5 C10 119.8(2) . . . . ?
C2 C1 C5 Nb1 62.79(13) . . . . ?
C6 C1 C5 Nb1 -121.5(2) . . . . ?
C3 C4 C5 C1 0.4(2) . . . . ?
C9 C4 C5 C1 -172.4(2) . . . . ?
Nb1 C4 C5 C1 64.05(14) . . . . ?
C3 C4 C5 C10 176.82(19) . . . . ?
C9 C4 C5 C10 4.1(3) . . . . ?
Nb1 C4 C5 C10 -119.5(2) . . . . ?
C3 C4 C5 Nb1 -63.68(13) . . . . ?
C9 C4 C5 Nb1 123.6(2) . . . . ?
C15 C11 C12 C13 -1.1(2) . . . . ?
C16 C11 C12 C13 174.91(19) . . . . ?
Nb2 C11 C12 C13 -65.69(14) . . . . ?
C15 C11 C12 C17 -174.3(2) . . . . ?
C16 C11 C12 C17 1.7(3) . . . . ?
Nb2 C11 C12 C17 121.1(2) . . . . ?
C15 C11 C12 Nb2 64.55(13) . . . . ?
C16 C11 C12 Nb2 -119.4(2) . . . . ?
C11 C12 C13 C14 0.6(2) . . . . ?
C17 C12 C13 C14 173.7(2) . . . . ?
Nb2 C12 C13 C14 -63.65(14) . . . . ?
C11 C12 C13 C18 -175.92(19) . . . . ?
C17 C12 C13 C18 -2.8(3) . . . . ?
Nb2 C12 C13 C18 119.8(2) . . . . ?
C11 C12 C13 Nb2 64.23(13) . . . . ?
C17 C12 C13 Nb2 -122.6(2) . . . . ?
C12 C13 C14 C15 0.2(2) . . . . ?
C18 C13 C14 C15 176.75(19) . . . . ?
Nb2 C13 C14 C15 -62.80(13) . . . . ?
C12 C13 C14 C19 -176.3(2) . . . . ?
C18 C13 C14 C19 0.2(3) . . . . ?
Nb2 C13 C14 C19 120.7(2) . . . . ?
C12 C13 C14 Nb2 63.01(13) . . . . ?
C18 C13 C14 Nb2 -120.5(2) . . . . ?
C12 C11 C15 C14 1.3(2) . . . . ?
C16 C11 C15 C14 -174.7(2) . . . . ?
Nb2 C11 C15 C14 66.55(14) . . . . ?
C12 C11 C15 C20 175.7(2) . . . . ?
C16 C11 C15 C20 -0.2(3) . . . . ?
Nb2 C11 C15 C20 -119.0(2) . . . . ?
C12 C11 C15 Nb2 -65.27(14) . . . . ?
C16 C11 C15 Nb2 118.8(2) . . . . ?
C13 C14 C15 C11 -0.9(2) . . . . ?
C19 C14 C15 C11 175.5(2) . . . . ?
Nb2 C14 C15 C11 -65.51(13) . . . . ?
C13 C14 C15 C20 -175.4(2) . . . . ?
C19 C14 C15 C20 1.1(3) . . . . ?
Nb2 C14 C15 C20 120.1(2) . . . . ?
C13 C14 C15 Nb2 64.58(14) . . . . ?
C19 C14 C15 Nb2 -118.9(2) . . . . ?
C26 C21 C22 C23 -0.8(3) . . . . ?
Se1 C21 C22 C23 177.53(19) . . . . ?
C21 C22 C23 C24 1.1(4) . . . . ?
C22 C23 C24 C25 -1.0(4) . . . . ?
C23 C24 C25 C26 0.6(4) . . . . ?
C24 C25 C26 C21 -0.4(3) . . . . ?
C22 C21 C26 C25 0.5(3) . . . . ?
Se1 C21 C26 C25 -177.97(16) . . . . ?
Se1 B31 B32 Nb1 -139.65(11) . . . . ?
Nb2 B31 B32 Nb1 82.36(5) . . . . ?
Se1 B31 B32 Nb2 137.99(11) . . . . ?
Nb1 B31 B32 Nb2 -82.36(5) . . . . ?
Nb1 B33 B34 Nb2 82.80(6) . . . . ?
Nb2 B33 B34 Nb1 -82.80(6) . . . . ?
