#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:12:27 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179831 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/27/7012727.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_7012727
loop_
_publ_author_name
'Lancaster, Simon J.'
'Hughes, David L.'
_publ_section_title
;
 The synthesis of half-sandwich bis(pentafluorophenyl)boryl-substituted
 cyclopentadienyl zirconium, niobium and tantalum complexes and the
 isolation and molecular structure of a zwitterionic niobocene
;
_journal_issue                   9
_journal_name_full               'Dalton Transactions'
_journal_page_first              1779
_journal_paper_doi               10.1039/b300552f
_journal_year                    2003
_chemical_formula_moiety         'C25 H17 B Cl3 F10 Nb Si, 1.5(C7 H8)'
_chemical_formula_structural
'[NbCl2{C5H4B(Cl)(C6F5)2}(C5H4SiMe3)].1.5(toluene)'
_chemical_formula_sum            'C35.5 H29 B Cl3 F10 Nb Si'
_chemical_formula_weight         883.75
_chemical_name_common            'complex 9'
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                116.58(3)
_cell_angle_beta                 99.60(2)
_cell_angle_gamma                96.390(10)
_cell_formula_units_Z            2
_cell_length_a                   9.601(2)
_cell_length_b                   14.492(4)
_cell_length_c                   15.252(8)
_cell_measurement_temperature    140(1)
_cell_volume                     1829.2(13)
_computing_cell_refinement       'DENZO/CELL (Otwinowski and Minor, 1985)'
_computing_data_collection       'MSC R-Axis-II control software'
_computing_data_reduction
'DENZO, SCALEPACK (Otwinowski and Minor, 1985)'
_computing_molecular_graphics    'ORTEP (Johnson, 1971)'
_computing_publication_material  'SHELXL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS (Sheldrick, 1997)'
_diffrn_ambient_temperature      140(1)
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device       'Rigaku R-Axis-IIc'
_diffrn_measurement_method       'image-plate oscillation photos'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10730
_diffrn_reflns_theta_full        25.46
_diffrn_reflns_theta_max         25.46
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'diamond-shaped plate'
_exptl_crystal_F_000             886
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.887
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         6318
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0656P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1123
_reflns_number_gt                5315
_reflns_number_total             6318
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b300552f.txt
_cod_data_source_block           simonl6a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1829.2(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012727
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nb Nb 0.55031(3) 0.21951(2) 0.47414(2) 0.02857(11) Uani 1 1 d . . .
B1 B 0.4554(4) 0.4449(3) 0.6855(3) 0.0301(7) Uani 1 1 d . . .
C11 C 0.5792(3) 0.3835(2) 0.6375(2) 0.0301(7) Uani 1 1 d . . .
C12 C 0.6443(3) 0.3095(3) 0.6585(2) 0.0330(7) Uani 1 1 d . . .
H12 H 0.6126 0.2784 0.6952 0.040 Uiso 1 1 calc R . .
C13 C 0.7634(4) 0.2907(3) 0.6154(2) 0.0379(8) Uani 1 1 d . . .
H13 H 0.8265 0.2486 0.6218 0.045 Uiso 1 1 calc R . .
C14 C 0.7700(4) 0.3474(3) 0.5604(3) 0.0375(8) Uani 1 1 d . . .
H14 H 0.8362 0.3473 0.5223 0.045 Uiso 1 1 calc R . .
C15 C 0.6568(3) 0.4045(2) 0.5739(2) 0.0327(7) Uani 1 1 d . . .
H15 H 0.6368 0.4483 0.5459 0.039 Uiso 1 1 calc R . .
Cl2 Cl 0.32855(8) 0.44800(6) 0.57501(5) 0.03211(19) Uani 1 1 d . . .
C31 C 0.5232(4) 0.5699(3) 0.7688(2) 0.0319(7) Uani 1 1 d . . .
C32 C 0.4313(4) 0.6359(3) 0.8095(2) 0.0369(8) Uani 1 1 d . . .
C33 C 0.4760(5) 0.7412(3) 0.8797(3) 0.0477(10) Uani 1 1 d . . .
C34 C 0.6214(5) 0.7857(3) 0.9145(3) 0.0522(11) Uani 1 1 d . . .
C35 C 0.7191(4) 0.7244(3) 0.8789(3) 0.0479(10) Uani 1 1 d . . .
C36 C 0.6686(4) 0.6203(3) 0.8085(2) 0.0396(8) Uani 1 1 d . . .
F32 F 0.2868(2) 0.59787(17) 0.77939(15) 0.0490(5) Uani 1 1 d . . .
F33 F 0.3794(3) 0.80073(19) 0.91508(18) 0.0700(8) Uani 1 1 d . . .
F34 F 0.6673(3) 0.88854(17) 0.98494(17) 0.0746(9) Uani 1 1 d . . .
F35 F 0.8613(3) 0.7664(2) 0.91495(18) 0.0760(9) Uani 1 1 d . . .
F36 F 0.7728(2) 0.56398(19) 0.77923(17) 0.0582(7) Uani 1 1 d . . .
C41 C 0.3743(3) 0.3905(2) 0.7423(2) 0.0293(7) Uani 1 1 d . . .
C42 C 0.4550(3) 0.3981(2) 0.8309(2) 0.0303(7) Uani 1 1 d . . .
C43 C 0.4029(4) 0.3573(3) 0.8888(2) 0.0331(7) Uani 1 1 d . . .
C44 C 0.2619(4) 0.3033(3) 0.8569(3) 0.0401(8) Uani 1 1 d . . .
C45 C 0.1772(4) 0.2926(3) 0.7701(3) 0.0430(9) Uani 1 1 d . . .
C46 C 0.2319(4) 0.3372(3) 0.7159(2) 0.0366(8) Uani 1 1 d . . .
F42 F 0.59676(19) 0.44744(15) 0.86558(13) 0.0360(4) Uani 1 1 d . . .
F43 F 0.4887(2) 0.36949(15) 0.97419(13) 0.0409(5) Uani 1 1 d . . .
F44 F 0.2083(2) 0.2604(2) 0.90982(17) 0.0576(6) Uani 1 1 d . . .
F45 F 0.0381(2) 0.2394(2) 0.73765(19) 0.0675(8) Uani 1 1 d . . .
F46 F 0.1358(2) 0.32469(18) 0.63325(15) 0.0471(5) Uani 1 1 d . . .
Cl5 Cl 0.34234(9) 0.16966(6) 0.51667(6) 0.0371(2) Uani 1 1 d . . .
Cl6 Cl 0.65135(10) 0.07093(7) 0.44917(6) 0.0430(2) Uani 1 1 d . . .
C71 C 0.4378(3) 0.1103(2) 0.2915(2) 0.0301(7) Uani 1 1 d . . .
C72 C 0.3635(4) 0.1933(3) 0.3305(2) 0.0329(7) Uani 1 1 d . . .
H72 H 0.2664 0.1846 0.3314 0.039 Uiso 1 1 calc R . .
C73 C 0.4587(4) 0.2909(3) 0.3677(2) 0.0344(7) Uani 1 1 d . . .
H73 H 0.4364 0.3572 0.3988 0.041 Uiso 1 1 calc R . .
C74 C 0.5943(4) 0.2700(3) 0.3493(2) 0.0343(7) Uani 1 1 d . . .
H74 H 0.6767 0.3201 0.3648 0.041 Uiso 1 1 calc R . .
C75 C 0.5821(4) 0.1602(3) 0.3036(2) 0.0314(7) Uani 1 1 d . . .
H75 H 0.6562 0.1253 0.2843 0.038 Uiso 1 1 calc R . .
Si7 Si 0.35606(10) -0.03706(7) 0.21773(7) 0.0345(2) Uani 1 1 d . . .
C76 C 0.2630(4) -0.0822(3) 0.2938(3) 0.0470(9) Uani 1 1 d . . .
H76A H 0.1880 -0.0441 0.3125 0.070 Uiso 1 1 calc R . .
H76B H 0.3316 -0.0694 0.3536 0.070 Uiso 1 1 calc R . .
H76C H 0.2216 -0.1564 0.2544 0.070 Uiso 1 1 calc R . .
C77 C 0.5020(4) -0.1087(3) 0.1794(3) 0.0506(10) Uani 1 1 d . . .
H77A H 0.5483 -0.0839 0.1404 0.076 Uiso 1 1 calc R . .
H77B H 0.4616 -0.1829 0.1393 0.076 Uiso 1 1 calc R . .
H77C H 0.5718 -0.0962 0.2385 0.076 Uiso 1 1 calc R . .
C78 C 0.2226(4) -0.0536(3) 0.1045(3) 0.0480(9) Uani 1 1 d . . .
H78A H 0.1479 -0.0162 0.1260 0.072 Uiso 1 1 calc R . .
H78B H 0.1806 -0.1272 0.0612 0.072 Uiso 1 1 calc R . .
H78C H 0.2708 -0.0260 0.0683 0.072 Uiso 1 1 calc R . .
C81 C 0.9783(4) 0.2651(4) 0.3209(3) 0.0537(11) Uani 1 1 d . . .
C82 C 0.9268(5) 0.2003(4) 0.2194(3) 0.0660(13) Uani 1 1 d . . .
H82 H 0.9107 0.2292 0.1760 0.079 Uiso 1 1 calc R . .
C83 C 0.8992(5) 0.0950(5) 0.1817(4) 0.0694(14) Uani 1 1 d . . .
H83 H 0.8667 0.0527 0.1121 0.083 Uiso 1 1 calc R . .
C84 C 0.9169(5) 0.0474(4) 0.2413(5) 0.0755(16) Uani 1 1 d . . .
H84 H 0.8951 -0.0258 0.2131 0.091 Uiso 1 1 calc R . .
C85 C 0.9697(4) 0.1125(4) 0.3480(4) 0.0685(13) Uani 1 1 d . . .
H85 H 0.9830 0.0831 0.3910 0.082 Uiso 1 1 calc R . .
C86 C 1.0004(4) 0.2212(4) 0.3856(3) 0.0511(10) Uani 1 1 d . . .
H86 H 1.0362 0.2653 0.4547 0.061 Uiso 1 1 calc R . .
C87 C 1.0108(5) 0.3857(4) 0.3632(5) 0.0809(16) Uani 1 1 d . . .
H87A H 1.0719 0.4043 0.3272 0.121 Uiso 1 1 calc R . .
H87B H 1.0588 0.4192 0.4337 0.121 Uiso 1 1 calc R . .
H87C H 0.9219 0.4089 0.3551 0.121 Uiso 1 1 calc R . .
C91 C 1.0396(18) 0.5350(11) -0.0115(8) 0.127(6) Uiso 0.481(4) 1 d PD . .
C92 C 0.9480(11) 0.4549(8) -0.0824(6) 0.221(8) Uani 0.963(8) 1 d PD . .
C93 C 0.882(2) 0.3763(11) -0.0622(10) 0.157(8) Uiso 0.481(4) 1 d PD . .
C94 C 0.8720(8) 0.3877(9) 0.0300(10) 0.159(4) Uani 0.963(8) 1 d PD . .
C95 C 0.959(2) 0.4817(13) 0.1070(10) 0.152(7) Uiso 0.481(4) 1 d PD . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Cl5 Nb Cl6 97.90(4) . . ?
Cl5 Nb C14 136.40(9) . . ?
Cl6 Nb C14 96.51(9) . . ?
Cl5 Nb C73 101.94(9) . . ?
Cl6 Nb C73 134.67(8) . . ?
C14 Nb C73 96.43(13) . . ?
Cl5 Nb C15 113.12(8) . . ?
Cl6 Nb C15 130.23(9) . . ?
C14 Nb C15 34.71(11) . . ?
C73 Nb C15 76.99(12) . . ?
Cl5 Nb C74 134.19(9) . . ?
Cl6 Nb C74 108.42(9) . . ?
C14 Nb C74 77.79(12) . . ?
C73 Nb C74 34.30(12) . . ?
C15 Nb C74 77.08(12) . . ?
Cl5 Nb C75 125.90(8) . . ?
Cl6 Nb C75 79.05(9) . . ?
C14 Nb C75 97.18(12) . . ?
C73 Nb C75 56.30(11) . . ?
C15 Nb C75 108.67(11) . . ?
C74 Nb C75 33.74(11) . . ?
Cl5 Nb C72 79.15(9) . . ?
Cl6 Nb C72 114.73(9) . . ?
C14 Nb C72 129.79(12) . . ?
C73 Nb C72 33.86(11) . . ?
C15 Nb C72 108.85(12) . . ?
C74 Nb C72 56.05(12) . . ?
C75 Nb C72 55.45(11) . . ?
Cl5 Nb C13 112.09(9) . . ?
Cl6 Nb C13 76.40(9) . . ?
C14 Nb C13 34.17(12) . . ?
C73 Nb C13 129.92(12) . . ?
C15 Nb C13 56.54(12) . . ?
C74 Nb C13 110.19(12) . . ?
C75 Nb C13 119.19(11) . . ?
C72 Nb C13 163.75(12) . . ?
Cl5 Nb C12 81.88(9) . . ?
Cl6 Nb C12 93.91(9) . . ?
C14 Nb C12 56.20(12) . . ?
C73 Nb C12 128.86(11) . . ?
C15 Nb C12 55.84(12) . . ?
C74 Nb C12 130.96(12) . . ?
C75 Nb C12 151.85(11) . . ?
C72 Nb C12 147.40(11) . . ?
C13 Nb C12 33.34(11) . . ?
Cl5 Nb C71 91.96(8) . . ?
Cl6 Nb C71 82.52(9) . . ?
C14 Nb C71 130.70(11) . . ?
C73 Nb C71 56.65(11) . . ?
C15 Nb C71 131.28(11) . . ?
C74 Nb C71 56.62(11) . . ?
C75 Nb C71 33.94(10) . . ?
C72 Nb C71 33.47(11) . . ?
C13 Nb C71 149.73(11) . . ?
C12 Nb C71 172.43(11) . . ?
Cl5 Nb C11 82.03(8) . . ?
Cl6 Nb C11 127.17(8) . . ?
C14 Nb C11 56.80(11) . . ?
C73 Nb C11 95.89(11) . . ?
C15 Nb C11 33.81(11) . . ?
C74 Nb C11 108.38(11) . . ?
C75 Nb C11 141.66(11) . . ?
C72 Nb C11 117.02(11) . . ?
C13 Nb C11 55.93(11) . . ?
C12 Nb C11 33.42(11) . . ?
C71 Nb C11 150.19(11) . . ?
C41 B1 C11 112.2(3) . . ?
C41 B1 C31 107.3(2) . . ?
C11 B1 C31 112.1(3) . . ?
C41 B1 Cl2 114.4(2) . . ?
C11 B1 Cl2 105.6(2) . . ?
C31 B1 Cl2 105.1(2) . . ?
C12 C11 C15 105.7(3) . . ?
C12 C11 B1 128.5(3) . . ?
C15 C11 B1 125.4(3) . . ?
C12 C11 Nb 71.52(18) . . ?
C15 C11 Nb 69.28(17) . . ?
B1 C11 Nb 129.1(2) . . ?
C13 C12 C11 110.0(3) . . ?
C13 C12 Nb 72.81(18) . . ?
C11 C12 Nb 75.06(18) . . ?
C13 C12 H12 125.0 . . ?
C11 C12 H12 125.0 . . ?
Nb C12 H12 118.8 . . ?
C12 C13 C14 107.6(3) . . ?
C12 C13 Nb 73.85(18) . . ?
C14 C13 Nb 70.27(19) . . ?
C12 C13 H13 126.2 . . ?
C14 C13 H13 126.2 . . ?
Nb C13 H13 121.4 . . ?
C13 C14 C15 107.7(3) . . ?
C13 C14 Nb 75.56(19) . . ?
C15 C14 Nb 73.72(18) . . ?
C13 C14 H14 126.1 . . ?
C15 C14 H14 126.1 . . ?
Nb C14 H14 116.7 . . ?
C14 C15 C11 108.9(3) . . ?
C14 C15 Nb 71.57(18) . . ?
C11 C15 Nb 76.91(18) . . ?
C14 C15 H15 125.6 . . ?
C11 C15 H15 125.6 . . ?
Nb C15 H15 117.8 . . ?
C32 C31 C36 112.8(3) . . ?
C32 C31 B1 119.6(3) . . ?
C36 C31 B1 127.5(3) . . ?
F32 C32 C33 115.6(3) . . ?
F32 C32 C31 119.8(3) . . ?
C33 C32 C31 124.5(3) . . ?
F33 C33 C34 119.8(3) . . ?
F33 C33 C32 121.0(4) . . ?
C34 C33 C32 119.2(4) . . ?
F34 C34 C35 120.6(4) . . ?
F34 C34 C33 120.0(4) . . ?
C35 C34 C33 119.4(3) . . ?
F35 C35 C36 121.3(4) . . ?
F35 C35 C34 119.8(3) . . ?
C36 C35 C34 118.9(3) . . ?
F36 C36 C35 115.2(3) . . ?
F36 C36 C31 119.7(3) . . ?
C35 C36 C31 125.1(3) . . ?
C46 C41 C42 113.1(3) . . ?
C46 C41 B1 129.3(3) . . ?
C42 C41 B1 117.6(3) . . ?
F42 C42 C43 115.3(3) . . ?
F42 C42 C41 119.7(3) . . ?
C43 C42 C41 125.0(3) . . ?
F43 C43 C44 120.4(3) . . ?
F43 C43 C42 120.9(3) . . ?
C44 C43 C42 118.8(3) . . ?
F44 C44 C45 120.5(3) . . ?
F44 C44 C43 120.5(3) . . ?
C45 C44 C43 119.0(3) . . ?
F45 C45 C44 119.7(3) . . ?
F45 C45 C46 119.7(3) . . ?
C44 C45 C46 120.6(3) . . ?
F46 C46 C45 115.1(3) . . ?
F46 C46 C41 121.4(3) . . ?
C45 C46 C41 123.5(3) . . ?
C72 C71 C75 105.6(3) . . ?
C72 C71 Si7 127.1(2) . . ?
C75 C71 Si7 126.5(2) . . ?
C72 C71 Nb 72.10(17) . . ?
C75 C71 Nb 71.60(17) . . ?
Si7 C71 Nb 128.68(15) . . ?
C73 C72 C71 109.7(3) . . ?
C73 C72 Nb 71.10(19) . . ?
C71 C72 Nb 74.44(19) . . ?
C73 C72 H72 125.1 . . ?
C71 C72 H72 125.1 . . ?
Nb C72 H72 121.0 . . ?
C72 C73 C74 107.6(3) . . ?
C72 C73 Nb 75.05(19) . . ?
C74 C73 Nb 73.45(19) . . ?
C72 C73 H73 126.2 . . ?
C74 C73 H73 126.2 . . ?
Nb C73 H73 117.4 . . ?
C75 C74 C73 107.7(3) . . ?
C75 C74 Nb 74.22(18) . . ?
C73 C74 Nb 72.25(18) . . ?
C75 C74 H74 126.1 . . ?
C73 C74 H74 126.1 . . ?
Nb C74 H74 119.3 . . ?
C74 C75 C71 109.3(3) . . ?
C74 C75 Nb 72.04(18) . . ?
C71 C75 Nb 74.46(17) . . ?
C74 C75 H75 125.4 . . ?
C71 C75 H75 125.4 . . ?
Nb C75 H75 119.9 . . ?
C77 Si7 C76 111.1(2) . . ?
C77 Si7 C78 110.80(19) . . ?
C76 Si7 C78 110.29(19) . . ?
C77 Si7 C71 108.54(16) . . ?
C76 Si7 C71 111.30(16) . . ?
C78 Si7 C71 104.60(16) . . ?
Si7 C76 H76A 109.5 . . ?
Si7 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
Si7 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
Si7 C77 H77A 109.5 . . ?
Si7 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
Si7 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
Si7 C78 H78A 109.5 . . ?
Si7 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
Si7 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C82 C81 C86 119.5(5) . . ?
C82 C81 C87 120.0(5) . . ?
C86 C81 C87 120.5(4) . . ?
C83 C82 C81 120.4(5) . . ?
C83 C82 H82 119.8 . . ?
C81 C82 H82 119.8 . . ?
C82 C83 C84 122.8(5) . . ?
C82 C83 H83 118.6 . . ?
C84 C83 H83 118.6 . . ?
C83 C84 C85 118.4(5) . . ?
C83 C84 H84 120.8 . . ?
C85 C84 H84 120.8 . . ?
C86 C85 C84 118.0(5) . . ?
C86 C85 H85 121.0 . . ?
C84 C85 H85 121.0 . . ?
C85 C86 C81 120.8(4) . . ?
C85 C86 H86 119.6 . . ?
C81 C86 H86 119.6 . . ?
C81 C87 H87A 109.5 . . ?
C81 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C81 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C92 C91 C93 172(2) . 2_765 ?
C92 C91 C92 115.6(10) . 2_765 ?
C93 C91 C92 64.5(7) 2_765 2_765 ?
C92 C91 C95 64.9(7) . 2_765 ?
C93 C91 C95 116.1(10) 2_765 2_765 ?
C92 C91 C95 173(2) 2_765 2_765 ?
C92 C91 C91 60.7(7) . 2_765 ?
C93 C91 C91 118.9(11) 2_765 2_765 ?
C92 C91 C91 54.9(7) 2_765 2_765 ?
C95 C91 C91 125.0(11) 2_765 2_765 ?
C92 C91 C94 122.4(10) . 2_765 ?
C93 C91 C94 58.1(6) 2_765 2_765 ?
C92 C91 C94 121.9(9) 2_765 2_765 ?
C95 C91 C94 58.0(6) 2_765 2_765 ?
C91 C91 C94 176.9(13) 2_765 2_765 ?
C91 C92 C91 64.4(10) . 2_765 ?
C91 C92 C95 60.8(7) . 2_765 ?
C91 C92 C95 124.6(10) 2_765 2_765 ?
C91 C92 C93 119.5(10) . . ?
C91 C92 C93 55.8(7) 2_765 . ?
C95 C92 C93 165.7(17) 2_765 . ?
C91 C93 C94 67.8(7) 2_765 . ?
C91 C93 C92 59.7(6) 2_765 . ?
C94 C93 C92 126.7(10) . . ?
C93 C94 C95 110.8(8) . . ?
C93 C94 C91 54.1(7) . 2_765 ?
C95 C94 C91 56.8(7) . 2_765 ?
C91 C95 C94 65.2(7) 2_765 . ?
C91 C95 C92 54.4(6) 2_765 2_765 ?
C94 C95 C92 119.2(9) . 2_765 ?
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
Nb Cl5 2.3367(9) . ?
Nb Cl6 2.3615(11) . ?
Nb C14 2.374(3) . ?
Nb C73 2.389(3) . ?
Nb C15 2.402(3) . ?
Nb C74 2.405(3) . ?
Nb C75 2.433(3) . ?
Nb C72 2.440(3) . ?
Nb C13 2.442(3) . ?
Nb C12 2.455(3) . ?
Nb C71 2.470(3) . ?
Nb C11 2.501(3) . ?
B1 C41 1.637(5) . ?
B1 C11 1.638(5) . ?
B1 C31 1.649(5) . ?
B1 Cl2 1.929(4) . ?
C11 C12 1.426(5) . ?
C11 C15 1.429(4) . ?
C12 C13 1.405(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.416(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.425(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C31 C32 1.385(5) . ?
C31 C36 1.394(5) . ?
C32 F32 1.353(4) . ?
C32 C33 1.378(5) . ?
C33 F33 1.350(5) . ?
C33 C34 1.376(6) . ?
C34 F34 1.353(4) . ?
C34 C35 1.374(6) . ?
C35 F35 1.342(4) . ?
C35 C36 1.370(5) . ?
C36 F36 1.369(4) . ?
C41 C46 1.390(4) . ?
C41 C42 1.392(4) . ?
C42 F42 1.359(4) . ?
C42 C43 1.389(4) . ?
C43 F43 1.346(4) . ?
C43 C44 1.373(5) . ?
C44 F44 1.349(4) . ?
C44 C45 1.365(5) . ?
C45 F45 1.353(4) . ?
C45 C46 1.387(5) . ?
C46 F46 1.358(4) . ?
C71 C72 1.414(5) . ?
C71 C75 1.432(4) . ?
C71 Si7 1.904(3) . ?
C72 C73 1.407(5) . ?
C72 H72 0.9300 . ?
C73 C74 1.414(5) . ?
C73 H73 0.9300 . ?
C74 C75 1.404(5) . ?
C74 H74 0.9300 . ?
C75 H75 0.9300 . ?
Si7 C77 1.854(4) . ?
Si7 C76 1.861(4) . ?
Si7 C78 1.872(4) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C81 C82 1.366(6) . ?
C81 C86 1.394(6) . ?
C81 C87 1.540(7) . ?
C82 C83 1.343(7) . ?
C82 H82 0.9300 . ?
C83 C84 1.366(8) . ?
C83 H83 0.9300 . ?
C84 C85 1.428(7) . ?
C84 H84 0.9300 . ?
C85 C86 1.389(7) . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C91 C92 1.274(9) . ?
C91 C93 1.300(16) 2_765 ?
C91 C92 1.357(9) 2_765 ?
C91 C95 1.368(16) 2_765 ?
C91 C91 1.40(2) 2_765 ?
C91 C94 1.485(12) 2_765 ?
C92 C91 1.357(9) 2_765 ?
C92 C95 1.419(10) 2_765 ?
C92 C93 1.419(9) . ?
C93 C91 1.300(16) 2_765 ?
C93 C94 1.362(9) . ?
C94 C95 1.387(9) . ?
C94 C91 1.485(12) 2_765 ?
C95 C91 1.368(16) 2_765 ?
C95 C92 1.419(10) 2_765 ?
