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#$Date: 2025-07-01 13:54:44 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1144 $
#$URL: svn://crystallography.net/testcod/cif/7/70/00/7700018.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_7700018
loop_
_publ_author_name
'Benjamin, Sophie L.'
'Chang, Yao-Pang'
'Hector, Andrew L.'
'Jura, Marek'
'Levason, William'
'Reid, Gillian'
'Stenning, Gavin'
_publ_section_title
;
 Niobium tetrahalide complexes with neutral diphosphine ligands
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              8192
_journal_page_last               8200
_journal_paper_doi               10.1039/C6DT01099G
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C20 H48 Cl4 Nb P4'
_chemical_formula_sum            'C20 H48 Cl4 Nb P4'
_chemical_formula_weight         647.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-02-15 deposited with the CCDC.
2016-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.008(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.5571(5)
_cell_length_b                   11.6652(5)
_cell_length_c                   11.9053(8)
_cell_measurement_reflns_used    13285
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1460.55(14)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12265
_diffrn_reflns_point_group_measured_fraction_full 0.851
_diffrn_reflns_point_group_measured_fraction_max 0.838
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         3.028
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    1.005
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details
; 
Jacobson, R. (1998). REQAB. Private communication to the 
Rigaku Corporation, Tokyo, Japan. 
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chip
_exptl_crystal_F_000             674
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details
; 
 Flack x determined using 1758 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.039(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4819
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0170
_refine_ls_R_factor_gt           0.0166
_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)+(0.0170P)²+0.5735P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0402
_refine_ls_wR_factor_ref         0.0404
_reflns_Friedel_coverage         0.597
_reflns_Friedel_fraction_full    0.688
_reflns_Friedel_fraction_max     0.661
_reflns_number_gt                4748
_reflns_number_total             4819
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt01099g2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7700018
_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   0.933
_shelx_estimated_absorpt_t_max   0.980
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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 0.24668(2) 0.88419(2) 0.26926(2) 0.00786(6) Uani 1 1 d . . . . .
Cl1 Cl 0.05310(6) 0.95379(6) 0.35934(5) 0.01401(14) Uani 1 1 d . . . . .
Cl2 Cl 0.37989(6) 0.95755(6) 0.44047(5) 0.01333(14) Uani 1 1 d . . . . .
Cl3 Cl 0.39192(6) 0.92684(6) 0.11662(5) 0.01573(15) Uani 1 1 d . . . . .
Cl4 Cl 0.16435(6) 0.70996(6) 0.16035(5) 0.01178(13) Uani 1 1 d . . . . .
P1 P 0.07933(7) 0.94956(6) 0.09886(6) 0.01091(15) Uani 1 1 d . . . . .
P2 P 0.27052(7) 1.11180(7) 0.25016(6) 0.01238(15) Uani 1 1 d . . . . .
P3 P 0.19680(7) 0.73556(6) 0.43534(5) 0.01026(14) Uani 1 1 d . . . . .
P4 P 0.43808(7) 0.72854(6) 0.28681(6) 0.01116(15) Uani 1 1 d . . . . .
C1 C -0.0828(3) 0.8942(3) 0.1025(2) 0.0203(6) Uani 1 1 d . . . . .
H1A H -0.0854 0.8163 0.0695 0.024 Uiso 1 1 calc R U . . .
H1B H -0.1001 0.8862 0.1825 0.024 Uiso 1 1 calc R U . . .
C2 C -0.1902(3) 0.9632(3) 0.0428(3) 0.0304(8) Uani 1 1 d . . . . .
H2A H -0.1962 1.0377 0.0801 0.046 Uiso 1 1 calc R U . . .
H2B H -0.2704 0.9216 0.0458 0.046 Uiso 1 1 calc R U . . .
H2C H -0.1734 0.9751 -0.0360 0.046 Uiso 1 1 calc R U . . .
C3 C 0.1230(3) 0.9123(3) -0.0425(2) 0.0240(8) Uani 1 1 d . . . . .
H3AA H 0.2170 0.9075 -0.0384 0.029 Uiso 0.5 1 calc R U P A 1
H3AB H 0.0900 0.8343 -0.0601 0.029 Uiso 0.5 1 calc R U P A 1
H3BC H 0.2074 0.9465 -0.0513 0.029 Uiso 0.5 1 calc R U P B 2
H3BD H 0.1335 0.8281 -0.0452 0.029 Uiso 0.5 1 calc R U P B 2
C5 C 0.1977(3) 1.1993(3) 0.3552(2) 0.0189(6) Uani 1 1 d . . . . .
H5A H 0.1047 1.1868 0.3454 0.023 Uiso 1 1 calc R U . . .
H5B H 0.2281 1.1702 0.4309 0.023 Uiso 1 1 calc R U . . .
C6 C 0.2217(4) 1.3287(3) 0.3539(3) 0.0306(8) Uani 1 1 d . . . . .
H6A H 0.3133 1.3434 0.3654 0.046 Uiso 1 1 calc R U . . .
H6B H 0.1789 1.3652 0.4143 0.046 Uiso 1 1 calc R U . . .
H6C H 0.1882 1.3603 0.2810 0.046 Uiso 1 1 calc R U . . .
C7 C 0.4346(3) 1.1667(3) 0.2561(3) 0.0198(6) Uani 1 1 d . . . . .
H7A H 0.4535 1.2059 0.3294 0.024 Uiso 1 1 calc R U . . .
H7B H 0.4928 1.1003 0.2548 0.024 Uiso 1 1 calc R U . . .
C8 C 0.4655(4) 1.2487(4) 0.1637(3) 0.0431(11) Uani 1 1 d . . . . .
H8A H 0.4551 1.2094 0.0908 0.065 Uiso 1 1 calc R U . . .
H8B H 0.5536 1.2751 0.1781 0.065 Uiso 1 1 calc R U . . .
H8C H 0.4079 1.3147 0.1626 0.065 Uiso 1 1 calc R U . . .
C9 C 0.0609(3) 1.1063(2) 0.0968(2) 0.0145(6) Uani 1 1 d . . . . .
H9A H 0.0185 1.1308 0.0233 0.017 Uiso 1 1 calc R U . . .
H9B H 0.0071 1.1302 0.1567 0.017 Uiso 1 1 calc R U . . .
C10 C 0.1911(3) 1.1630(3) 0.1158(2) 0.0151(6) Uani 1 1 d . . . . .
H10A H 0.1813 1.2474 0.1180 0.018 Uiso 1 1 calc R U . . .
H10B H 0.2431 1.1436 0.0531 0.018 Uiso 1 1 calc R U . . .
C11 C 0.0709(3) 0.6279(2) 0.4078(2) 0.0135(6) Uani 1 1 d . . . . .
H11A H 0.0964 0.5753 0.3486 0.016 Uiso 1 1 calc R U . . .
H11B H 0.0657 0.5821 0.4772 0.016 Uiso 1 1 calc R U . . .
C12 C -0.0617(3) 0.6740(3) 0.3710(2) 0.0182(6) Uani 1 1 d . . . . .
H12A H -0.0855 0.7317 0.4251 0.027 Uiso 1 1 calc R U . . .
H12B H -0.1232 0.6109 0.3680 0.027 Uiso 1 1 calc R U . . .
H12C H -0.0616 0.7090 0.2961 0.027 Uiso 1 1 calc R U . . .
C13 C 0.1628(3) 0.7965(3) 0.5723(2) 0.0165(6) Uani 1 1 d . . . . .
H13A H 0.2176 0.8645 0.5877 0.020 Uiso 1 1 calc R U . . .
H13B H 0.0734 0.8230 0.5665 0.020 Uiso 1 1 calc R U . . .
C14 C 0.1831(3) 0.7141(3) 0.6725(2) 0.0190(6) Uani 1 1 d . . . . .
H14A H 0.1301 0.6459 0.6580 0.029 Uiso 1 1 calc R U . . .
H14B H 0.1595 0.7524 0.7409 0.029 Uiso 1 1 calc R U . . .
H14C H 0.2728 0.6915 0.6827 0.029 Uiso 1 1 calc R U . . .
C15 C 0.5894(3) 0.7678(3) 0.3653(2) 0.0162(6) Uani 1 1 d . . . . .
H15A H 0.5720 0.7926 0.4420 0.019 Uiso 1 1 calc R U . . .
H15B H 0.6439 0.6988 0.3733 0.019 Uiso 1 1 calc R U . . .
C16 C 0.6629(3) 0.8631(3) 0.3110(3) 0.0230(7) Uani 1 1 d . . . . .
H16A H 0.6829 0.8388 0.2358 0.035 Uiso 1 1 calc R U . . .
H16B H 0.7420 0.8788 0.3579 0.035 Uiso 1 1 calc R U . . .
H16C H 0.6109 0.9328 0.3047 0.035 Uiso 1 1 calc R U . . .
C17 C 0.4861(3) 0.6653(3) 0.1560(2) 0.0186(6) Uani 1 1 d . . . . .
H17A H 0.4092 0.6347 0.1125 0.022 Uiso 1 1 calc R U . . .
H17B H 0.5206 0.7270 0.1104 0.022 Uiso 1 1 calc R U . . .
C18 C 0.5840(4) 0.5700(4) 0.1705(3) 0.0390(10) Uani 1 1 d . . . . .
H18A H 0.6648 0.6014 0.2040 0.059 Uiso 1 1 calc R U . . .
H18B H 0.5965 0.5365 0.0968 0.059 Uiso 1 1 calc R U . . .
H18C H 0.5541 0.5107 0.2201 0.059 Uiso 1 1 calc R U . . .
C19 C 0.3338(3) 0.6419(3) 0.4726(2) 0.0142(6) Uani 1 1 d . . . . .
H19A H 0.3983 0.6838 0.5220 0.017 Uiso 1 1 calc R U . . .
H19B H 0.3062 0.5742 0.5143 0.017 Uiso 1 1 calc R U . . .
C20 C 0.3919(3) 0.6028(3) 0.3659(2) 0.0143(6) Uani 1 1 d . . . . .
H20A H 0.3293 0.5565 0.3186 0.017 Uiso 1 1 calc R U . . .
H20B H 0.4675 0.5544 0.3864 0.017 Uiso 1 1 calc R U . . .
C4 C 0.0815(9) 0.9866(8) -0.1395(8) 0.026(2) Uani 0.5 1 d . . P C 1
H4A H -0.0103 1.0001 -0.1410 0.039 Uiso 0.5 1 calc R U P C 1
H4B H 0.1006 0.9490 -0.2096 0.039 Uiso 0.5 1 calc R U P C 1
H4C H 0.1266 1.0600 -0.1321 0.039 Uiso 0.5 1 calc R U P C 1
C4A C 0.0367(8) 0.9464(8) -0.1425(8) 0.0192(18) Uani 0.5 1 d . . P C 2
H4AA H -0.0440 0.9050 -0.1418 0.029 Uiso 0.5 1 calc R U P C 2
H4AB H 0.0765 0.9274 -0.2116 0.029 Uiso 0.5 1 calc R U P C 2
H4AC H 0.0208 1.0291 -0.1401 0.029 Uiso 0.5 1 calc R U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
Cl2 Nb1 Cl1 87.85(2) . . ?
Cl2 Nb1 Cl4 146.19(2) . . ?
Cl1 Nb1 Cl4 102.83(2) . . ?
Cl2 Nb1 Cl3 100.59(2) . . ?
Cl1 Nb1 Cl3 143.79(2) . . ?
Cl4 Nb1 Cl3 89.57(2) . . ?
Cl2 Nb1 P2 71.49(2) . . ?
Cl1 Nb1 P2 78.62(2) . . ?
Cl4 Nb1 P2 141.75(2) . . ?
Cl3 Nb1 P2 71.12(2) . . ?
Cl2 Nb1 P1 143.01(2) . . ?
Cl1 Nb1 P1 74.07(2) . . ?
Cl4 Nb1 P1 70.48(2) . . ?
Cl3 Nb1 P1 78.53(2) . . ?
P2 Nb1 P1 73.41(2) . . ?
Cl2 Nb1 P4 78.80(2) . . ?
Cl1 Nb1 P4 143.95(2) . . ?
Cl4 Nb1 P4 73.81(2) . . ?
Cl3 Nb1 P4 72.08(2) . . ?
P2 Nb1 P4 126.55(2) . . ?
P1 Nb1 P4 133.32(2) . . ?
Cl2 Nb1 P3 76.00(2) . . ?
Cl1 Nb1 P3 71.36(2) . . ?
Cl4 Nb1 P3 77.29(2) . . ?
Cl3 Nb1 P3 144.84(2) . . ?
P2 Nb1 P3 136.08(2) . . ?
P1 Nb1 P3 125.13(2) . . ?
P4 Nb1 P3 72.95(2) . . ?
C1 P1 C3 104.38(15) . . ?
C1 P1 C9 104.62(15) . . ?
C3 P1 C9 104.95(14) . . ?
C1 P1 Nb1 115.88(9) . . ?
C3 P1 Nb1 115.13(10) . . ?
C9 P1 Nb1 110.78(9) . . ?
C5 P2 C10 103.05(14) . . ?
C5 P2 C7 103.23(15) . . ?
C10 P2 C7 106.00(13) . . ?
C5 P2 Nb1 116.48(10) . . ?
C10 P2 Nb1 110.90(10) . . ?
C7 P2 Nb1 115.88(11) . . ?
C19 P3 C11 100.29(13) . . ?
C19 P3 C13 103.08(13) . . ?
C11 P3 C13 103.15(13) . . ?
C19 P3 Nb1 110.92(9) . . ?
C11 P3 Nb1 119.33(9) . . ?
C13 P3 Nb1 117.60(10) . . ?
C20 P4 C17 102.68(14) . . ?
C20 P4 C15 101.37(13) . . ?
C17 P4 C15 103.88(14) . . ?
C20 P4 Nb1 110.25(9) . . ?
C17 P4 Nb1 117.60(10) . . ?
C15 P4 Nb1 118.77(10) . . ?
C2 C1 P1 117.6(2) . . ?
C2 C1 H1A 107.9 . . ?
P1 C1 H1A 107.9 . . ?
C2 C1 H1B 107.9 . . ?
P1 C1 H1B 107.9 . . ?
H1A C1 H1B 107.2 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 P1 119.7(4) . . ?
C4A C3 P1 119.0(4) . . ?
C4 C3 H3AA 107.4 . . ?
P1 C3 H3AA 107.4 . . ?
C4 C3 H3AB 107.4 . . ?
P1 C3 H3AB 107.4 . . ?
H3AA C3 H3AB 106.9 . . ?
C4A C3 H3BC 107.6 . . ?
P1 C3 H3BC 107.6 . . ?
C4A C3 H3BD 107.6 . . ?
P1 C3 H3BD 107.6 . . ?
H3BC C3 H3BD 107.0 . . ?
C6 C5 P2 117.5(2) . . ?
C6 C5 H5A 107.9 . . ?
P2 C5 H5A 107.9 . . ?
C6 C5 H5B 107.9 . . ?
P2 C5 H5B 107.9 . . ?
H5A C5 H5B 107.2 . . ?
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 . . ?
C8 C7 P2 117.0(2) . . ?
C8 C7 H7A 108.1 . . ?
P2 C7 H7A 108.1 . . ?
C8 C7 H7B 108.1 . . ?
P2 C7 H7B 108.1 . . ?
H7A C7 H7B 107.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 P1 109.67(19) . . ?
C10 C9 H9A 109.7 . . ?
P1 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
P1 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C9 C10 P2 108.90(19) . . ?
C9 C10 H10A 109.9 . . ?
P2 C10 H10A 109.9 . . ?
C9 C10 H10B 109.9 . . ?
P2 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
C12 C11 P3 116.2(2) . . ?
C12 C11 H11A 108.2 . . ?
P3 C11 H11A 108.2 . . ?
C12 C11 H11B 108.2 . . ?
P3 C11 H11B 108.2 . . ?
H11A C11 H11B 107.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 P3 115.0(2) . . ?
C14 C13 H13A 108.5 . . ?
P3 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
P3 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 P4 114.7(2) . . ?
C16 C15 H15A 108.6 . . ?
P4 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
P4 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
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 . . ?
C18 C17 P4 115.7(2) . . ?
C18 C17 H17A 108.3 . . ?
P4 C17 H17A 108.3 . . ?
C18 C17 H17B 108.3 . . ?
P4 C17 H17B 108.3 . . ?
H17A C17 H17B 107.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 P3 110.03(19) . . ?
C20 C19 H19A 109.7 . . ?
P3 C19 H19A 109.7 . . ?
C20 C19 H19B 109.7 . . ?
P3 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
C19 C20 P4 109.4(2) . . ?
C19 C20 H20A 109.8 . . ?
P4 C20 H20A 109.8 . . ?
C19 C20 H20B 109.8 . . ?
P4 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C4A H4AA 109.5 . . ?
C3 C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
C3 C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nb1 Cl2 2.5228(7) . ?
Nb1 Cl1 2.5235(7) . ?
Nb1 Cl4 2.5240(7) . ?
Nb1 Cl3 2.5273(7) . ?
Nb1 P2 2.6785(8) . ?
Nb1 P1 2.6818(7) . ?
Nb1 P4 2.7111(7) . ?
Nb1 P3 2.7157(7) . ?
P1 C1 1.833(3) . ?
P1 C3 1.836(3) . ?
P1 C9 1.839(3) . ?
P2 C5 1.834(3) . ?
P2 C10 1.840(3) . ?
P2 C7 1.843(3) . ?
P3 C19 1.835(3) . ?
P3 C11 1.837(3) . ?
P3 C13 1.842(3) . ?
P4 C20 1.832(3) . ?
P4 C17 1.834(3) . ?
P4 C15 1.836(3) . ?
C1 C2 1.516(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.479(9) . ?
C3 C4A 1.489(9) . ?
C3 H3AA 0.9900 . ?
C3 H3AB 0.9900 . ?
C3 H3BC 0.9900 . ?
C3 H3BD 0.9900 . ?
C5 C6 1.530(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.514(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.525(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.528(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.532(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.531(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.518(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.528(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
