#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:53:43 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263774 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/66/7706622.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_7706622
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_formula_moiety         'C27 H45 B4 N Nb2 S2'
_chemical_formula_sum            'C27 H45 B4 N Nb2 S2'
_chemical_formula_weight         676.82
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-01-21 deposited with the CCDC.	2021-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                109.764(3)
_cell_angle_beta                 108.139(3)
_cell_angle_gamma                94.319(4)
_cell_formula_units_Z            2
_cell_length_a                   10.6906(2)
_cell_length_b                   11.8702(2)
_cell_length_c                   14.5084(3)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.89
_cell_measurement_theta_min      3.01
_cell_volume                     1612.63(8)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3(Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker axs kappa apex3 CMOS Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            43653
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.447
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.7001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         5657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0356
_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)+(0.0407P)²+0.6934P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0849
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4146
_reflns_number_total             5657
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt04362a2.cif
_cod_data_source_block           BMBT
_cod_depositor_comments
'Adding full bibliography for 7706618--7706622.cif.'
_cod_original_cell_volume        1612.63(7)
_cod_database_code               7706622
_shelx_shelxl_version_number     2014/7
_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   0.919
_shelx_estimated_absorpt_t_max   0.958
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
C1 C 0.4957(4) 0.8441(4) 0.0560(3) 0.0410(10) Uani 1 1 d . . . . .
C2 C 0.4265(4) 0.9363(4) 0.0928(3) 0.0420(11) Uani 1 1 d . . . . .
C3 C 0.4993(4) 1.0049(3) 0.2011(3) 0.0412(10) Uani 1 1 d . . . . .
C4 C 0.6140(4) 0.9533(4) 0.2312(3) 0.0396(10) Uani 1 1 d . . . . .
C5 C 0.6127(4) 0.8549(4) 0.1415(3) 0.0412(10) Uani 1 1 d . . . . .
C6 C 0.7214(5) 0.7824(5) 0.1353(4) 0.0664(14) Uani 1 1 d . . . . .
H6A H 0.6956 0.7212 0.0658 0.100 Uiso 1 1 calc R U . . .
H6B H 0.8036 0.8361 0.1511 0.100 Uiso 1 1 calc R U . . .
H6C H 0.7345 0.7437 0.1850 0.100 Uiso 1 1 calc R U . . .
C7 C 0.4585(6) 0.7574(4) -0.0571(3) 0.0662(15) Uani 1 1 d . . . . .
H7A H 0.5211 0.7037 -0.0615 0.099 Uiso 1 1 calc R U . . .
H7B H 0.3694 0.7101 -0.0817 0.099 Uiso 1 1 calc R U . . .
H7C H 0.4615 0.8035 -0.0997 0.099 Uiso 1 1 calc R U . . .
C8 C 0.3029(5) 0.9623(5) 0.0264(4) 0.0670(15) Uani 1 1 d . . . . .
H8A H 0.2753 1.0290 0.0695 0.101 Uiso 1 1 calc R U . . .
H8B H 0.3220 0.9836 -0.0268 0.101 Uiso 1 1 calc R U . . .
H8C H 0.2322 0.8910 -0.0063 0.101 Uiso 1 1 calc R U . . .
C9 C 0.4665(5) 1.1163(4) 0.2687(4) 0.0626(14) Uani 1 1 d . . . . .
H9A H 0.5314 1.1452 0.3388 0.094 Uiso 1 1 calc R U . . .
H9B H 0.4687 1.1789 0.2409 0.094 Uiso 1 1 calc R U . . .
H9C H 0.3785 1.0962 0.2698 0.094 Uiso 1 1 calc R U . . .
C10 C 0.7268(5) 1.0045(4) 0.3372(3) 0.0608(14) Uani 1 1 d . . . . .
H10A H 0.7034 1.0705 0.3846 0.091 Uiso 1 1 calc R U . . .
H10B H 0.7409 0.9414 0.3646 0.091 Uiso 1 1 calc R U . . .
H10C H 0.8078 1.0340 0.3297 0.091 Uiso 1 1 calc R U . . .
C11 C 0.2206(4) 0.5852(4) 0.3722(3) 0.0412(10) Uani 1 1 d . . . . .
C12 C 0.2462(4) 0.4779(4) 0.3055(4) 0.0431(11) Uani 1 1 d . . . . .
C13 C 0.1425(5) 0.4399(4) 0.2053(3) 0.0489(12) Uani 1 1 d . . . . .
C14 C 0.0546(4) 0.5222(4) 0.2121(3) 0.0478(12) Uani 1 1 d . . . . .
C15 C 0.1028(4) 0.6128(4) 0.3139(3) 0.0460(11) Uani 1 1 d . . . . .
C16 C 0.0343(5) 0.7153(5) 0.3568(4) 0.0758(16) Uani 1 1 d . . . . .
H16A H 0.0885 0.7645 0.4285 0.114 Uiso 1 1 calc R U . . .
H16B H 0.0233 0.7651 0.3158 0.114 Uiso 1 1 calc R U . . .
H16C H -0.0522 0.6811 0.3531 0.114 Uiso 1 1 calc R U . . .
C17 C -0.0783(5) 0.5084(6) 0.1271(4) 0.0868(19) Uani 1 1 d . . . . .
H17A H -0.0885 0.4398 0.0646 0.130 Uiso 1 1 calc R U . . .
H17B H -0.1507 0.4954 0.1506 0.130 Uiso 1 1 calc R U . . .
H17C H -0.0797 0.5813 0.1122 0.130 Uiso 1 1 calc R U . . .
C18 C 0.1230(6) 0.3242(4) 0.1114(4) 0.089(2) Uani 1 1 d . . . . .
H18A H 0.1975 0.2847 0.1271 0.133 Uiso 1 1 calc R U . . .
H18B H 0.0412 0.2702 0.0958 0.133 Uiso 1 1 calc R U . . .
H18C H 0.1179 0.3446 0.0519 0.133 Uiso 1 1 calc R U . . .
C19 C 0.3572(6) 0.4127(5) 0.3375(5) 0.0828(18) Uani 1 1 d . . . . .
H19A H 0.3524 0.3429 0.2777 0.124 Uiso 1 1 calc R U . . .
H19B H 0.4424 0.4672 0.3640 0.124 Uiso 1 1 calc R U . . .
H19C H 0.3476 0.3865 0.3911 0.124 Uiso 1 1 calc R U . . .
C20 C 0.2978(5) 0.6486(5) 0.4882(3) 0.0693(15) Uani 1 1 d . . . . .
H20A H 0.3737 0.6120 0.5080 0.104 Uiso 1 1 calc R U . . .
H20B H 0.3285 0.7336 0.5046 0.104 Uiso 1 1 calc R U . . .
H20C H 0.2406 0.6406 0.5261 0.104 Uiso 1 1 calc R U . . .
C21 C 0.7350(4) 0.6364(4) 0.4095(3) 0.0376(10) Uani 1 1 d . . . . .
C22 C 0.9008(4) 0.6772(4) 0.5592(3) 0.0415(10) Uani 1 1 d . . . . .
C23 C 1.0124(4) 0.6600(5) 0.6311(4) 0.0541(12) Uani 1 1 d . . . . .
H23 H 1.0459 0.5889 0.6128 0.065 Uiso 1 1 calc R U . . .
C24 C 1.0708(5) 0.7501(5) 0.7284(4) 0.0657(14) Uani 1 1 d . . . . .
H24 H 1.1460 0.7403 0.7764 0.079 Uiso 1 1 calc R U . . .
C25 C 1.0209(5) 0.8560(5) 0.7577(4) 0.0676(15) Uani 1 1 d . . . . .
H25 H 1.0624 0.9153 0.8251 0.081 Uiso 1 1 calc R U . . .
C26 C 0.9106(5) 0.8745(5) 0.6881(4) 0.0612(13) Uani 1 1 d . . . . .
H26 H 0.8769 0.9454 0.7074 0.073 Uiso 1 1 calc R U . . .
C27 C 0.8519(4) 0.7841(4) 0.5889(3) 0.0447(11) Uani 1 1 d . . . . .
B1 B 0.3098(5) 0.8562(4) 0.3056(4) 0.0388(12) Uani 1 1 d . . . . .
B2 B 0.1964(5) 0.7901(5) 0.1735(4) 0.0433(12) Uani 1 1 d . . . . .
B3 B 0.4975(4) 0.6483(4) 0.2539(4) 0.0321(10) Uani 1 1 d . . . . .
B4 B 0.3862(5) 0.5807(4) 0.1210(4) 0.0354(11) Uani 1 1 d . . . . .
N1 N 0.8319(3) 0.5944(3) 0.4575(3) 0.0402(8) Uani 1 1 d . . . . .
S1 S 0.71388(12) 0.78039(11) 0.48470(9) 0.0497(3) Uani 1 1 d . . . . .
S2 S 0.63614(11) 0.55842(10) 0.27739(9) 0.0438(3) Uani 1 1 d . . . . .
Nb1 Nb 0.26721(3) 0.63757(3) 0.24154(3) 0.02917(11) Uani 1 1 d . . . . .
Nb2 Nb 0.42572(3) 0.80101(3) 0.18493(3) 0.02928(11) Uani 1 1 d . . . . .
H1A H 0.282(3) 0.932(3) 0.356(3) 0.036(10) Uiso 1 1 d . . . . .
H2A H 0.115(4) 0.837(4) 0.161(3) 0.054(12) Uiso 1 1 d . . . . .
H4A H 0.419(4) 0.504(4) 0.078(3) 0.045(11) Uiso 1 1 d . . . . .
H1B H 0.320(3) 0.791(3) 0.350(2) 0.027(9) Uiso 1 1 d . . . . .
H1C H 0.429(4) 0.893(3) 0.319(3) 0.048(11) Uiso 1 1 d . . . . .
H2B H 0.152(4) 0.687(3) 0.146(3) 0.038(10) Uiso 1 1 d . . . . .
H3A H 0.553(4) 0.756(3) 0.279(3) 0.041(10) Uiso 1 1 d . . . . .
H2C H 0.243(3) 0.783(3) 0.104(3) 0.037(10) Uiso 1 1 d . . . . .
H3B H 0.451(4) 0.651(3) 0.317(3) 0.040(10) Uiso 1 1 d . . . . .
H4C H 0.370(3) 0.649(3) 0.076(3) 0.038(10) Uiso 1 1 d . . . . .
H4B H 0.270(4) 0.545(3) 0.110(3) 0.052(12) Uiso 1 1 d . . . . .
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'
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'
Nb Nb -2.0727 0.6215 '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 C1 C5 108.1(4) . . ?
C2 C1 C7 125.7(4) . . ?
C5 C1 C7 126.0(4) . . ?
C2 C1 Nb2 73.3(2) . . ?
C5 C1 Nb2 71.8(2) . . ?
C7 C1 Nb2 125.2(3) . . ?
C1 C2 C3 108.6(4) . . ?
C1 C2 C8 125.4(4) . . ?
C3 C2 C8 125.9(4) . . ?
C1 C2 Nb2 72.6(2) . . ?
C3 C2 Nb2 72.3(2) . . ?
C8 C2 Nb2 124.5(3) . . ?
C2 C3 C4 107.3(4) . . ?
C2 C3 C9 126.1(4) . . ?
C4 C3 C9 126.5(4) . . ?
C2 C3 Nb2 73.4(2) . . ?
C4 C3 Nb2 71.0(2) . . ?
C9 C3 Nb2 124.2(3) . . ?
C5 C4 C3 108.4(3) . . ?
C5 C4 C10 125.6(4) . . ?
C3 C4 C10 125.6(4) . . ?
C5 C4 Nb2 73.4(2) . . ?
C3 C4 Nb2 74.1(2) . . ?
C10 C4 Nb2 124.2(3) . . ?
C4 C5 C1 107.7(4) . . ?
C4 C5 C6 126.2(4) . . ?
C1 C5 C6 125.9(4) . . ?
C4 C5 Nb2 71.7(2) . . ?
C1 C5 Nb2 73.6(2) . . ?
C6 C5 Nb2 124.4(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C11 C12 108.5(4) . . ?
C15 C11 C20 126.3(4) . . ?
C12 C11 C20 124.8(4) . . ?
C15 C11 Nb1 72.5(2) . . ?
C12 C11 Nb1 74.2(2) . . ?
C20 C11 Nb1 124.7(3) . . ?
C11 C12 C13 107.2(4) . . ?
C11 C12 C19 126.0(4) . . ?
C13 C12 C19 126.7(4) . . ?
C11 C12 Nb1 71.1(2) . . ?
C13 C12 Nb1 73.2(2) . . ?
C19 C12 Nb1 124.0(3) . . ?
C14 C13 C12 107.8(4) . . ?
C14 C13 C18 126.2(5) . . ?
C12 C13 C18 125.8(5) . . ?
C14 C13 Nb1 72.5(2) . . ?
C12 C13 Nb1 72.4(2) . . ?
C18 C13 Nb1 125.4(3) . . ?
C15 C14 C13 109.0(4) . . ?
C15 C14 C17 125.2(5) . . ?
C13 C14 C17 125.6(5) . . ?
C15 C14 Nb1 71.2(2) . . ?
C13 C14 Nb1 73.5(2) . . ?
C17 C14 Nb1 126.1(3) . . ?
C14 C15 C11 107.6(4) . . ?
C14 C15 C16 126.3(4) . . ?
C11 C15 C16 125.9(4) . . ?
C14 C15 Nb1 74.5(2) . . ?
C11 C15 Nb1 72.7(2) . . ?
C16 C15 Nb1 122.7(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 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 . . ?
C12 C19 H19A 109.5 . . ?
C12 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C12 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C11 C20 H20A 109.5 . . ?
C11 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C11 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 S2 122.0(3) . . ?
N1 C21 S1 115.7(3) . . ?
S2 C21 S1 122.3(2) . . ?
N1 C22 C27 115.5(4) . . ?
N1 C22 C23 124.9(4) . . ?
C27 C22 C23 119.6(4) . . ?
C24 C23 C22 118.4(5) . . ?
C24 C23 H23 120.8 . . ?
C22 C23 H23 120.8 . . ?
C23 C24 C25 121.6(4) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C26 C25 C24 120.9(5) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 117.7(5) . . ?
C25 C26 H26 121.1 . . ?
C27 C26 H26 121.1 . . ?
C26 C27 C22 121.8(4) . . ?
C26 C27 S1 128.7(4) . . ?
C22 C27 S1 109.5(3) . . ?
B2 B1 Nb2 68.3(2) . . ?
B2 B1 Nb1 68.6(2) . . ?
Nb2 B1 Nb1 76.36(15) . . ?
B2 B1 H1A 115.1(19) . . ?
Nb2 B1 H1A 143.9(19) . . ?
Nb1 B1 H1A 139.6(19) . . ?
B2 B1 H1B 114.6(16) . . ?
Nb2 B1 H1B 109.7(16) . . ?
Nb1 B1 H1B 49.7(16) . . ?
H1A B1 H1B 101(2) . . ?
B2 B1 H1C 116.1(17) . . ?
Nb2 B1 H1C 50.6(17) . . ?
Nb1 B1 H1C 108.1(17) . . ?
H1A B1 H1C 105(3) . . ?
H1B B1 H1C 103(2) . . ?
B1 B2 Nb2 68.2(2) . . ?
B1 B2 Nb1 68.0(2) . . ?
Nb2 B2 Nb1 76.16(15) . . ?
B1 B2 H2A 111(2) . . ?
Nb2 B2 H2A 143(2) . . ?
Nb1 B2 H2A 140(2) . . ?
B1 B2 H2B 113.9(17) . . ?
Nb2 B2 H2B 105.3(18) . . ?
Nb1 B2 H2B 47.9(17) . . ?
H2A B2 H2B 108(3) . . ?
B1 B2 H2C 117.5(17) . . ?
Nb2 B2 H2C 51.6(16) . . ?
Nb1 B2 H2C 107.5(16) . . ?
H2A B2 H2C 107(3) . . ?
H2B B2 H2C 98(2) . . ?
B4 B3 S2 110.0(3) . . ?
B4 B3 Nb1 68.8(2) . . ?
S2 B3 Nb1 139.2(2) . . ?
B4 B3 Nb2 68.4(2) . . ?
S2 B3 Nb2 143.7(2) . . ?
Nb1 B3 Nb2 75.81(13) . . ?
B4 B3 H3A 113.1(16) . . ?
S2 B3 H3A 107.0(17) . . ?
Nb1 B3 H3A 110.5(17) . . ?
Nb2 B3 H3A 49.3(16) . . ?
B4 B3 H3B 116.3(18) . . ?
S2 B3 H3B 104.4(18) . . ?
Nb1 B3 H3B 50.6(18) . . ?
Nb2 B3 H3B 108.4(18) . . ?
H3A B3 H3B 105(2) . . ?
B3 B4 Nb2 68.5(2) . . ?
B3 B4 Nb1 67.9(2) . . ?
Nb2 B4 Nb1 75.56(14) . . ?
B3 B4 H4A 111(2) . . ?
Nb2 B4 H4A 142(2) . . ?
Nb1 B4 H4A 141(2) . . ?
B3 B4 H4C 114.3(17) . . ?
Nb2 B4 H4C 48.3(16) . . ?
Nb1 B4 H4C 105.8(17) . . ?
H4A B4 H4C 109(3) . . ?
B3 B4 H4B 114.2(18) . . ?
Nb2 B4 H4B 107.2(18) . . ?
Nb1 B4 H4B 49.3(18) . . ?
H4A B4 H4B 107(3) . . ?
H4C B4 H4B 101(2) . . ?
C21 N1 C22 110.7(3) . . ?
C27 S1 C21 88.5(2) . . ?
C21 S2 B3 103.99(19) . . ?
C15 Nb1 C11 34.85(14) . . ?
C15 Nb1 B1 97.15(16) . . ?
C11 Nb1 B1 105.96(16) . . ?
C15 Nb1 C14 34.34(15) . . ?
C11 Nb1 C14 57.03(14) . . ?
B1 Nb1 C14 121.15(17) . . ?
C15 Nb1 C12 57.78(15) . . ?
C11 Nb1 C12 34.70(14) . . ?
B1 Nb1 C12 138.97(16) . . ?
C14 Nb1 C12 56.89(15) . . ?
C15 Nb1 B3 148.70(16) . . ?
C11 Nb1 B3 114.12(15) . . ?
B1 Nb1 B3 88.03(16) . . ?
C14 Nb1 B3 150.48(16) . . ?
C12 Nb1 B3 98.98(15) . . ?
C15 Nb1 B2 100.68(17) . . ?
C11 Nb1 B2 130.23(17) . . ?
B1 Nb1 B2 43.42(17) . . ?
C14 Nb1 B2 101.01(17) . . ?
C12 Nb1 B2 156.94(17) . . ?
B3 Nb1 B2 104.08(17) . . ?
C15 Nb1 C13 57.33(15) . . ?
C11 Nb1 C13 57.30(14) . . ?
B1 Nb1 C13 153.86(17) . . ?
C14 Nb1 C13 33.98(15) . . ?
C12 Nb1 C13 34.40(15) . . ?
B3 Nb1 C13 116.51(16) . . ?
B2 Nb1 C13 129.24(18) . . ?
C15 Nb1 B4 156.84(16) . . ?
C11 Nb1 B4 141.28(16) . . ?
B1 Nb1 B4 103.96(17) . . ?
C14 Nb1 B4 123.23(16) . . ?
C12 Nb1 B4 108.68(15) . . ?
B3 Nb1 B4 43.26(15) . . ?
B2 Nb1 B4 88.48(17) . . ?
C13 Nb1 B4 100.48(15) . . ?
C15 Nb1 Nb2 147.59(11) . . ?
C11 Nb1 Nb2 149.23(10) . . ?
B1 Nb1 Nb2 51.80(12) . . ?
C14 Nb1 Nb2 149.33(11) . . ?
C12 Nb1 Nb2 151.26(10) . . ?
B3 Nb1 Nb2 52.29(11) . . ?
B2 Nb1 Nb2 51.80(13) . . ?
C13 Nb1 Nb2 151.20(10) . . ?
B4 Nb1 Nb2 52.16(11) . . ?
C15 Nb1 H1B 82.4(10) . . ?
C11 Nb1 H1B 80.2(10) . . ?
B1 Nb1 H1B 28.1(10) . . ?
C14 Nb1 H1B 115.0(10) . . ?
C12 Nb1 H1B 111.2(10) . . ?
B3 Nb1 H1B 88.3(10) . . ?
B2 Nb1 H1B 70.0(10) . . ?
C13 Nb1 H1B 136.3(10) . . ?
B4 Nb1 H1B 120.7(10) . . ?
Nb2 Nb1 H1B 72.5(10) . . ?
C15 Nb1 H2B 91.7(11) . . ?
C11 Nb1 H2B 126.5(11) . . ?
B1 Nb1 H2B 70.4(12) . . ?
C14 Nb1 H2B 78.9(11) . . ?
C12 Nb1 H2B 134.7(12) . . ?
B3 Nb1 H2B 118.9(11) . . ?
B2 Nb1 H2B 28.0(11) . . ?
C13 Nb1 H2B 102.2(12) . . ?
B4 Nb1 H2B 86.5(11) . . ?
Nb2 Nb1 H2B 70.8(11) . . ?
H1B Nb1 H2B 94.7(15) . . ?
C15 Nb1 H3B 120.8(11) . . ?
C11 Nb1 H3B 87.2(11) . . ?
B1 Nb1 H3B 87.3(11) . . ?
C14 Nb1 H3B 137.9(11) . . ?
C12 Nb1 H3B 81.1(11) . . ?
B3 Nb1 H3B 28.2(11) . . ?
B2 Nb1 H3B 120.1(11) . . ?
C13 Nb1 H3B 109.8(11) . . ?
B4 Nb1 H3B 70.2(11) . . ?
Nb2 Nb1 H3B 72.3(11) . . ?
H1B Nb1 H3B 74.7(14) . . ?
H2B Nb1 H3B 143.1(16) . . ?
C15 Nb1 H4B 128.4(13) . . ?
C11 Nb1 H4B 133.0(12) . . ?
B1 Nb1 H4B 121.0(12) . . ?
C14 Nb1 H4B 94.1(13) . . ?
C12 Nb1 H4B 99.4(12) . . ?
B3 Nb1 H4B 71.7(13) . . ?
B2 Nb1 H4B 87.9(12) . . ?
C13 Nb1 H4B 77.9(12) . . ?
B4 Nb1 H4B 29.8(12) . . ?
Nb2 Nb1 H4B 73.4(12) . . ?
H1B Nb1 H4B 145.9(16) . . ?
H2B Nb1 H4B 72.7(16) . . ?
H3B Nb1 H4B 96.1(17) . . ?
C4 Nb2 C5 34.87(14) . . ?
C4 Nb2 B1 112.10(16) . . ?
C5 Nb2 B1 146.90(16) . . ?
C4 Nb2 B2 137.73(17) . . ?
C5 Nb2 B2 153.66(16) . . ?
B1 Nb2 B2 43.51(17) . . ?
C4 Nb2 C3 34.88(14) . . ?
C5 Nb2 C3 57.76(14) . . ?
B1 Nb2 C3 96.16(16) . . ?
B2 Nb2 C3 104.73(17) . . ?
C4 Nb2 C1 57.59(14) . . ?
C5 Nb2 C1 34.57(14) . . ?
B1 Nb2 C1 147.88(16) . . ?
B2 Nb2 C1 120.58(16) . . ?
C3 Nb2 C1 57.27(14) . . ?
C4 Nb2 C2 57.39(14) . . ?
C5 Nb2 C2 57.21(14) . . ?
B1 Nb2 C2 113.75(16) . . ?
B2 Nb2 C2 96.95(16) . . ?
C3 Nb2 C2 34.33(14) . . ?
C1 Nb2 C2 34.14(14) . . ?
C4 Nb2 B4 133.48(16) . . ?
C5 Nb2 B4 103.93(16) . . ?
B1 Nb2 B4 104.11(17) . . ?
B2 Nb2 B4 88.76(18) . . ?
C3 Nb2 B4 159.59(16) . . ?
C1 Nb2 B4 102.76(15) . . ?
C2 Nb2 B4 130.24(15) . . ?
C4 Nb2 B3 109.25(15) . . ?
C5 Nb2 B3 100.99(15) . . ?
B1 Nb2 B3 87.77(16) . . ?
B2 Nb2 B3 103.94(17) . . ?
C3 Nb2 B3 141.94(15) . . ?
C1 Nb2 B3 124.13(15) . . ?
C2 Nb2 B3 157.36(15) . . ?
B4 Nb2 B3 43.18(15) . . ?
C4 Nb2 Nb1 150.34(10) . . ?
C5 Nb2 Nb1 151.77(10) . . ?
B1 Nb2 Nb1 51.83(12) . . ?
B2 Nb2 Nb1 52.04(12) . . ?
C3 Nb2 Nb1 147.87(10) . . ?
C1 Nb2 Nb1 150.11(10) . . ?
C2 Nb2 Nb1 147.94(10) . . ?
B4 Nb2 Nb1 52.28(12) . . ?
B3 Nb2 Nb1 51.90(11) . . ?
C4 Nb2 H1C 83.3(12) . . ?
C5 Nb2 H1C 117.0(12) . . ?
B1 Nb2 H1C 31.0(12) . . ?
B2 Nb2 H1C 73.3(12) . . ?
C3 Nb2 H1C 78.4(11) . . ?
C1 Nb2 H1C 135.3(12) . . ?
C2 Nb2 H1C 108.1(11) . . ?
B4 Nb2 H1C 120.7(11) . . ?
B3 Nb2 H1C 86.4(11) . . ?
Nb1 Nb2 H1C 73.7(12) . . ?
C4 Nb2 H3A 80.5(11) . . ?
C5 Nb2 H3A 83.0(11) . . ?
B1 Nb2 H3A 89.5(11) . . ?
B2 Nb2 H3A 123.2(11) . . ?
C3 Nb2 H3A 111.6(11) . . ?
C1 Nb2 H3A 115.7(11) . . ?
C2 Nb2 H3A 136.7(11) . . ?
B4 Nb2 H3A 71.4(11) . . ?
B3 Nb2 H3A 30.4(11) . . ?
Nb1 Nb2 H3A 75.2(11) . . ?
H1C Nb2 H3A 73.0(16) . . ?
C4 Nb2 H2C 130.5(10) . . ?
C5 Nb2 H2C 125.5(11) . . ?
B1 Nb2 H2C 73.5(11) . . ?
B2 Nb2 H2C 31.0(11) . . ?
C3 Nb2 H2C 97.0(10) . . ?
C1 Nb2 H2C 90.9(11) . . ?
C2 Nb2 H2C 75.0(11) . . ?
B4 Nb2 H2C 86.7(10) . . ?
B3 Nb2 H2C 120.2(10) . . ?
Nb1 Nb2 H2C 73.2(11) . . ?
H1C Nb2 H2C 100.8(16) . . ?
H3A Nb2 H2C 148.2(16) . . ?
C4 Nb2 H4C 127.7(11) . . ?
C5 Nb2 H4C 92.8(11) . . ?
B1 Nb2 H4C 120.1(11) . . ?
B2 Nb2 H4C 87.4(11) . . ?
C3 Nb2 H4C 134.6(11) . . ?
C1 Nb2 H4C 78.7(11) . . ?
C2 Nb2 H4C 101.8(11) . . ?
B4 Nb2 H4C 28.9(11) . . ?
B3 Nb2 H4C 71.0(11) . . ?
Nb1 Nb2 H4C 72.3(11) . . ?
H1C Nb2 H4C 145.9(16) . . ?
H3A Nb2 H4C 96.1(16) . . ?
H2C Nb2 H4C 71.3(15) . . ?
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
C1 C2 1.414(6) . ?
C1 C5 1.422(6) . ?
C1 C7 1.517(6) . ?
C1 Nb2 2.404(4) . ?
C2 C3 1.420(6) . ?
C2 C8 1.497(6) . ?
C2 Nb2 2.413(4) . ?
C3 C4 1.426(6) . ?
C3 C9 1.496(6) . ?
C3 Nb2 2.398(4) . ?
C4 C5 1.420(6) . ?
C4 C10 1.514(6) . ?
C4 Nb2 2.358(4) . ?
C5 C6 1.504(6) . ?
C5 Nb2 2.381(4) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C15 1.412(6) . ?
C11 C12 1.420(6) . ?
C11 C20 1.505(6) . ?
C11 Nb1 2.360(4) . ?
C12 C13 1.423(6) . ?
C12 C19 1.503(6) . ?
C12 Nb1 2.400(4) . ?
C13 C14 1.406(6) . ?
C13 C18 1.517(6) . ?
C13 Nb1 2.412(4) . ?
C14 C15 1.405(6) . ?
C14 C17 1.518(6) . ?
C14 Nb1 2.399(4) . ?
C15 C16 1.520(6) . ?
C15 Nb1 2.357(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 N1 1.292(5) . ?
C21 S2 1.743(4) . ?
C21 S1 1.764(4) . ?
C22 N1 1.385(5) . ?
C22 C27 1.392(6) . ?
C22 C23 1.399(6) . ?
C23 C24 1.363(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.388(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.381(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.382(6) . ?
C26 H26 0.9300 . ?
C27 S1 1.739(4) . ?
B1 B2 1.775(7) . ?
B1 Nb2 2.393(5) . ?
B1 Nb1 2.394(5) . ?
B1 H1A 1.07(4) . ?
B1 H1B 1.15(3) . ?
B1 H1C 1.25(4) . ?
B2 Nb2 2.395(5) . ?
B2 Nb1 2.403(5) . ?
B2 H2A 1.07(4) . ?
B2 H2B 1.16(4) . ?
B2 H2C 1.24(3) . ?
B3 B4 1.777(6) . ?
B3 S2 1.903(4) . ?
B3 Nb1 2.402(4) . ?
B3 Nb2 2.415(4) . ?
B3 H3A 1.24(4) . ?
B3 H3B 1.16(4) . ?
B4 Nb2 2.414(5) . ?
B4 Nb1 2.418(5) . ?
B4 H4A 1.07(4) . ?
B4 H4C 1.20(4) . ?
B4 H4B 1.23(4) . ?
Nb1 Nb2 2.9597(5) . ?
Nb1 H1B 1.87(3) . ?
Nb1 H2B 1.84(3) . ?
Nb1 H3B 1.89(4) . ?
Nb1 H4B 1.87(4) . ?
Nb2 H1C 1.87(4) . ?
Nb2 H3A 1.86(3) . ?
Nb2 H2C 1.89(3) . ?
Nb2 H4C 1.85(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 -0.1(4) . . . . ?
C7 C1 C2 C3 -174.6(4) . . . . ?
Nb2 C1 C2 C3 63.7(3) . . . . ?
C5 C1 C2 C8 175.8(4) . . . . ?
C7 C1 C2 C8 1.3(7) . . . . ?
Nb2 C1 C2 C8 -120.4(4) . . . . ?
C5 C1 C2 Nb2 -63.8(3) . . . . ?
C7 C1 C2 Nb2 121.7(4) . . . . ?
C1 C2 C3 C4 -0.5(4) . . . . ?
C8 C2 C3 C4 -176.4(4) . . . . ?
Nb2 C2 C3 C4 63.4(3) . . . . ?
C1 C2 C3 C9 175.4(4) . . . . ?
C8 C2 C3 C9 -0.4(7) . . . . ?
Nb2 C2 C3 C9 -120.6(4) . . . . ?
C1 C2 C3 Nb2 -64.0(3) . . . . ?
C8 C2 C3 Nb2 120.2(4) . . . . ?
C2 C3 C4 C5 1.0(4) . . . . ?
C9 C3 C4 C5 -175.0(4) . . . . ?
Nb2 C3 C4 C5 66.0(3) . . . . ?
C2 C3 C4 C10 174.0(4) . . . . ?
C9 C3 C4 C10 -2.0(7) . . . . ?
Nb2 C3 C4 C10 -121.0(4) . . . . ?
C2 C3 C4 Nb2 -65.0(3) . . . . ?
C9 C3 C4 Nb2 119.0(4) . . . . ?
C3 C4 C5 C1 -1.0(4) . . . . ?
C10 C4 C5 C1 -174.1(4) . . . . ?
Nb2 C4 C5 C1 65.4(3) . . . . ?
C3 C4 C5 C6 173.9(4) . . . . ?
C10 C4 C5 C6 0.9(7) . . . . ?
Nb2 C4 C5 C6 -119.7(4) . . . . ?
C3 C4 C5 Nb2 -66.4(3) . . . . ?
C10 C4 C5 Nb2 120.6(4) . . . . ?
C2 C1 C5 C4 0.7(4) . . . . ?
C7 C1 C5 C4 175.2(4) . . . . ?
Nb2 C1 C5 C4 -64.1(3) . . . . ?
C2 C1 C5 C6 -174.3(4) . . . . ?
C7 C1 C5 C6 0.2(7) . . . . ?
Nb2 C1 C5 C6 120.9(4) . . . . ?
C2 C1 C5 Nb2 64.8(3) . . . . ?
C7 C1 C5 Nb2 -120.7(4) . . . . ?
C15 C11 C12 C13 0.0(4) . . . . ?
C20 C11 C12 C13 173.5(4) . . . . ?
Nb1 C11 C12 C13 -64.9(3) . . . . ?
C15 C11 C12 C19 -176.4(4) . . . . ?
C20 C11 C12 C19 -2.9(7) . . . . ?
Nb1 C11 C12 C19 118.8(4) . . . . ?
C15 C11 C12 Nb1 64.9(3) . . . . ?
C20 C11 C12 Nb1 -121.6(4) . . . . ?
C11 C12 C13 C14 -0.9(5) . . . . ?
C19 C12 C13 C14 175.5(4) . . . . ?
Nb1 C12 C13 C14 -64.3(3) . . . . ?
C11 C12 C13 C18 -175.2(4) . . . . ?
C19 C12 C13 C18 1.1(7) . . . . ?
Nb1 C12 C13 C18 121.3(4) . . . . ?
C11 C12 C13 Nb1 63.4(3) . . . . ?
C19 C12 C13 Nb1 -120.2(4) . . . . ?
C12 C13 C14 C15 1.5(5) . . . . ?
C18 C13 C14 C15 175.8(4) . . . . ?
Nb1 C13 C14 C15 -62.8(3) . . . . ?
C12 C13 C14 C17 -172.8(4) . . . . ?
C18 C13 C14 C17 1.5(7) . . . . ?
Nb1 C13 C14 C17 123.0(4) . . . . ?
C12 C13 C14 Nb1 64.2(3) . . . . ?
C18 C13 C14 Nb1 -121.5(4) . . . . ?
C13 C14 C15 C11 -1.5(5) . . . . ?
C17 C14 C15 C11 172.8(4) . . . . ?
Nb1 C14 C15 C11 -65.7(3) . . . . ?
C13 C14 C15 C16 -176.3(4) . . . . ?
C17 C14 C15 C16 -2.0(7) . . . . ?
Nb1 C14 C15 C16 119.5(4) . . . . ?
C13 C14 C15 Nb1 64.2(3) . . . . ?
C17 C14 C15 Nb1 -121.5(4) . . . . ?
C12 C11 C15 C14 0.9(5) . . . . ?
C20 C11 C15 C14 -172.5(4) . . . . ?
Nb1 C11 C15 C14 66.9(3) . . . . ?
C12 C11 C15 C16 175.7(4) . . . . ?
C20 C11 C15 C16 2.3(7) . . . . ?
Nb1 C11 C15 C16 -118.3(4) . . . . ?
C12 C11 C15 Nb1 -66.0(3) . . . . ?
C20 C11 C15 Nb1 120.6(4) . . . . ?
N1 C22 C23 C24 179.4(4) . . . . ?
C27 C22 C23 C24 -0.6(7) . . . . ?
C22 C23 C24 C25 1.1(8) . . . . ?
C23 C24 C25 C26 -0.9(8) . . . . ?
C24 C25 C26 C27 0.1(8) . . . . ?
C25 C26 C27 C22 0.4(7) . . . . ?
C25 C26 C27 S1 -179.7(4) . . . . ?
N1 C22 C27 C26 179.9(4) . . . . ?
C23 C22 C27 C26 -0.1(7) . . . . ?
N1 C22 C27 S1 0.0(5) . . . . ?
C23 C22 C27 S1 180.0(3) . . . . ?
Nb1 B1 B2 Nb2 -83.32(13) . . . . ?
Nb2 B1 B2 Nb1 83.32(13) . . . . ?
S2 B3 B4 Nb2 -141.1(3) . . . . ?
Nb1 B3 B4 Nb2 82.58(11) . . . . ?
S2 B3 B4 Nb1 136.3(3) . . . . ?
Nb2 B3 B4 Nb1 -82.58(11) . . . . ?
S2 C21 N1 C22 175.7(3) . . . . ?
S1 C21 N1 C22 -1.8(4) . . . . ?
C27 C22 N1 C21 1.1(5) . . . . ?
C23 C22 N1 C21 -178.8(4) . . . . ?
C26 C27 S1 C21 179.4(5) . . . . ?
C22 C27 S1 C21 -0.8(3) . . . . ?
N1 C21 S1 C27 1.5(3) . . . . ?
S2 C21 S1 C27 -176.0(3) . . . . ?
N1 C21 S2 B3 172.4(3) . . . . ?
S1 C21 S2 B3 -10.3(3) . . . . ?
