#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:12:27 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179831 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/27/7012731.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_7012731
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         'C27 H14 B Cl4 F10 N2 Nb'
_chemical_formula_structural     '[Nb(py)Cl4{C5H4B(py)(C6F5)2}]'
_chemical_formula_sum            'C27 H14 B Cl4 F10 N2 Nb'
_chemical_formula_weight         801.92
_chemical_name_common            'complex 16'
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.14(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.553(2)
_cell_length_b                   15.695(1)
_cell_length_c                   21.135(2)
_cell_measurement_temperature    293(2)
_cell_volume                     5700.5(10)
_computing_cell_refinement       'DENZO (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-97 (Sheldrick, 1997)'
_computing_structure_refinement  'XL (Sheldrick, 1997)'
_computing_structure_solution    'XS (Sheldrick, 1997)'
_diffrn_ambient_temperature      140(1)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_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  0.0718
_diffrn_reflns_av_sigmaI/netI    0.0690
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30927
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            'bright red'
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             3152
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.659
_refine_diff_density_min         -2.094
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1199
_refine_ls_number_reflns         9754
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1045P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1510
_refine_ls_wR_factor_ref         0.1699
_reflns_number_gt                5979
_reflns_number_total             9754
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b300552f.txt
_cod_data_source_block           simonl5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        5700.5(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7012731
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nb3X Nb 0.15153(13) 0.88424(17) 0.44243(12) 0.0323(6) Uani 0.15 1 d P A 1
C11X C 0.0965(18) 1.034(2) 0.3904(17) 0.045(7) Uiso 0.15 1 d P A 1
C12X C 0.0901(15) 1.0211(18) 0.4530(14) 0.031(6) Uiso 0.15 1 d P A 1
C13X C 0.1674(18) 1.015(2) 0.5076(17) 0.048(8) Uiso 0.15 1 d P A 1
C14X C 0.2165(16) 1.0212(19) 0.4720(15) 0.038(6) Uiso 0.15 1 d P A 1
C15X C 0.1728(18) 1.029(2) 0.4033(18) 0.048(8) Uiso 0.15 1 d P A 1
B1X B 0.0177(17) 1.060(2) 0.3224(17) 0.034(7) Uiso 0.15 1 d P A 1
N21X N 0.0479(14) 1.0901(17) 0.2592(13) 0.043(6) Uiso 0.15 1 d P A 1
C22X C 0.0960(14) 1.0428(18) 0.2441(13) 0.030(6) Uiso 0.15 1 d P A 1
C23X C 0.1120(19) 1.060(2) 0.1884(18) 0.051(8) Uiso 0.15 1 d P A 1
C24X C 0.087(2) 1.143(3) 0.154(2) 0.052(9) Uiso 0.15 1 d P A 1
C25X C 0.039(2) 1.184(3) 0.177(2) 0.043(9) Uiso 0.15 1 d P A 1
C26X C 0.0187(19) 1.167(2) 0.2258(18) 0.051(8) Uiso 0.15 1 d P A 1
C31X C -0.0233(19) 1.149(2) 0.3434(17) 0.031(9) Uiso 0.15 1 d P A 1
C32X C -0.094(2) 1.170(2) 0.3200(16) 0.028(6) Uiso 0.15 1 d P A 1
F32X F -0.1497(10) 1.1228(12) 0.2679(10) 0.050(4) Uiso 0.15 1 d P A 1
C33X C -0.129(2) 1.236(3) 0.335(2) 0.063(10) Uiso 0.15 1 d P A 1
F33X F -0.2017(16) 1.2605(18) 0.3083(15) 0.095(8) Uiso 0.15 1 d P A 1
C34X C -0.072(3) 1.296(3) 0.384(3) 0.086(13) Uiso 0.15 1 d P A 1
F34X F -0.1087(15) 1.3701(18) 0.3993(14) 0.094(8) Uiso 0.15 1 d P A 1
C35X C -0.001(2) 1.279(2) 0.4089(18) 0.054(8) Uiso 0.15 1 d P A 1
F35X F 0.050(2) 1.330(3) 0.457(2) 0.125(16) Uiso 0.15 1 d P A 1
C36X C 0.0257(19) 1.205(2) 0.3897(17) 0.049(8) Uiso 0.15 1 d P A 1
F36X F 0.1078(12) 1.1940(14) 0.4211(11) 0.053(5) Uiso 0.15 1 d P A 1
C41X C -0.0508(15) 0.9842(18) 0.2932(14) 0.032(6) Uiso 0.15 1 d P A 1
C42X C -0.0985(15) 0.9593(19) 0.3286(15) 0.037(6) Uiso 0.15 1 d P A 1
F42X F -0.0899(10) 1.0038(12) 0.3853(9) 0.049(4) Uiso 0.15 1 d P A 1
C43X C -0.153(2) 0.898(2) 0.309(2) 0.057(9) Uiso 0.15 1 d P A 1
F43X F -0.1901(12) 0.8775(14) 0.3528(11) 0.065(5) Uiso 0.15 1 d P A 1
C44X C -0.1627(16) 0.8481(19) 0.2538(15) 0.038(6) Uiso 0.15 1 d P A 1
F44X F -0.212(2) 0.786(2) 0.2320(18) 0.114(11) Uiso 0.15 1 d P A 1
C45X C -0.1239(18) 0.873(2) 0.2136(17) 0.046(7) Uiso 0.15 1 d P A 1
F45X F -0.1283(13) 0.8200(16) 0.1560(12) 0.067(6) Uiso 0.15 1 d P A 1
C46X C -0.0671(17) 0.936(2) 0.2319(16) 0.044(7) Uiso 0.15 1 d P A 1
F46X F -0.0293(10) 0.9488(12) 0.1890(9) 0.050(4) Uiso 0.15 1 d P A 1
Cl6X Cl 0.2183(6) 0.8489(7) 0.5621(6) 0.041(3) Uani 0.15 1 d P A 1
Cl7X Cl 0.2734(5) 0.8616(7) 0.4309(5) 0.040(2) Uani 0.15 1 d P A 1
Cl8X Cl 0.0923(5) 0.8501(6) 0.3225(4) 0.0389(17) Uani 0.15 1 d P A 1
N91X N 0.1566(15) 0.7320(19) 0.4396(14) 0.048(6) Uiso 0.15 1 d P A 1
C92X C 0.1787(18) 0.689(2) 0.3972(18) 0.050(8) Uiso 0.15 1 d P A 1
C93X C 0.178(2) 0.600(3) 0.390(2) 0.065(10) Uiso 0.15 1 d P A 1
C94X C 0.152(3) 0.553(3) 0.432(2) 0.070(11) Uiso 0.15 1 d P A 1
C95X C 0.1312(17) 0.595(2) 0.4789(16) 0.046(7) Uiso 0.15 1 d P A 1
C96X C 0.133(2) 0.684(2) 0.484(2) 0.058(9) Uiso 0.15 1 d P A 1
Nb4Y Nb 0.35573(14) 0.13203(17) 0.05508(13) 0.0336(6) Uani 0.15 1 d P B 1
C11Y C 0.4068(19) 0.278(2) 0.1086(18) 0.049(8) Uiso 0.15 1 d P B 1
C12Y C 0.4174(15) 0.2709(18) 0.0466(14) 0.032(6) Uiso 0.15 1 d P B 1
C13Y C 0.3414(17) 0.267(2) -0.0035(16) 0.044(7) Uiso 0.15 1 d P B 1
C14Y C 0.2896(17) 0.265(2) 0.0230(17) 0.045(7) Uiso 0.15 1 d P B 1
C15Y C 0.331(2) 0.275(2) 0.094(2) 0.051(9) Uiso 0.15 1 d P B 1
B1Y B 0.4830(18) 0.308(2) 0.1782(17) 0.034(7) Uiso 0.15 1 d P B 1
N21Y N 0.4514(13) 0.3333(16) 0.2387(13) 0.041(6) Uiso 0.15 1 d P B 1
C22Y C 0.3991(19) 0.287(2) 0.2525(18) 0.051(8) Uiso 0.15 1 d P B 1
C23Y C 0.3748(19) 0.310(2) 0.3037(18) 0.052(8) Uiso 0.15 1 d P B 1
C24Y C 0.404(2) 0.388(3) 0.343(2) 0.046(9) Uiso 0.15 1 d P B 1
C25Y C 0.452(3) 0.428(3) 0.327(2) 0.041(9) Uiso 0.15 1 d P B 1
C26Y C 0.4771(19) 0.410(2) 0.2772(18) 0.050(8) Uiso 0.15 1 d P B 1
C31Y C 0.5251(19) 0.399(2) 0.1613(18) 0.030(9) Uiso 0.15 1 d P B 1
C32Y C 0.597(2) 0.421(2) 0.1924(19) 0.046(8) Uiso 0.15 1 d P B 1
F32Y F 0.6496(10) 0.3727(12) 0.2468(10) 0.050(4) Uiso 0.15 1 d P B 1
C33Y C 0.6323(19) 0.494(2) 0.1799(18) 0.051(8) Uiso 0.15 1 d P B 1
F33Y F 0.7041(14) 0.5176(17) 0.2130(14) 0.075(7) Uiso 0.15 1 d P B 1
C34Y C 0.585(2) 0.543(3) 0.134(2) 0.070(10) Uiso 0.15 1 d P B 1
F34Y F 0.6136(12) 0.6256(14) 0.1230(12) 0.067(6) Uiso 0.15 1 d P B 1
C35Y C 0.497(2) 0.536(3) 0.092(2) 0.070(11) Uiso 0.15 1 d P B 1
C36Y C 0.4781(17) 0.457(2) 0.1157(16) 0.042(7) Uiso 0.15 1 d P B 1
F36Y F 0.3994(12) 0.4411(14) 0.0823(11) 0.062(5) Uiso 0.15 1 d P B 1
C41Y C 0.5529(17) 0.231(2) 0.2117(16) 0.043(7) Uiso 0.15 1 d P B 1
C42Y C 0.6018(18) 0.208(2) 0.1717(17) 0.049(8) Uiso 0.15 1 d P B 1
F42Y F 0.5926(9) 0.2575(11) 0.1200(9) 0.044(4) Uiso 0.15 1 d P B 1
C43Y C 0.654(2) 0.148(3) 0.190(2) 0.066(10) Uiso 0.15 1 d P B 1
F43Y F 0.6931(12) 0.1280(14) 0.1511(11) 0.067(6) Uiso 0.15 1 d P B 1
C44Y C 0.663(2) 0.097(3) 0.244(2) 0.075(11) Uiso 0.15 1 d P B 1
F44Y F 0.7110(13) 0.0296(15) 0.2615(12) 0.074(6) Uiso 0.15 1 d P B 1
C45Y C 0.6215(18) 0.117(2) 0.2867(17) 0.046(7) Uiso 0.15 1 d P B 1
F45Y F 0.6259(13) 0.0658(17) 0.3413(12) 0.069(6) Uiso 0.15 1 d P B 1
C46Y C 0.571(2) 0.177(3) 0.268(2) 0.065(10) Uiso 0.15 1 d P B 1
F46Y F 0.5278(13) 0.1910(16) 0.3107(12) 0.080(6) Uiso 0.15 1 d P B 1
Cl6Y Cl 0.2979(6) 0.0972(7) -0.0654(4) 0.054(2) Uani 0.15 1 d P B 1
Cl7Y Cl 0.2311(4) 0.1047(6) 0.0630(4) 0.048(2) Uani 0.15 1 d P B 1
Cl8Y Cl 0.4100(5) 0.0957(5) 0.1735(4) 0.0379(17) Uani 0.15 1 d P B 1
N91Y N 0.3547(15) -0.017(2) 0.0565(14) 0.046(7) Uiso 0.15 1 d P B 1
C92Y C 0.3302(16) -0.0652(19) 0.0964(15) 0.037(6) Uiso 0.15 1 d P B 1
C93Y C 0.3333(19) -0.150(2) 0.1029(18) 0.052(8) Uiso 0.15 1 d P B 1
C94Y C 0.362(2) -0.201(3) 0.062(2) 0.064(10) Uiso 0.15 1 d P B 1
C95Y C 0.381(2) -0.154(3) 0.014(2) 0.073(11) Uiso 0.15 1 d P B 1
C96Y C 0.3827(19) -0.063(2) 0.0154(19) 0.054(8) Uiso 0.15 1 d P B 1
Nb1A Nb 0.35024(2) 0.63330(3) 0.05628(2) 0.03589(16) Uani 0.85 1 d P C 2
C11A C 0.4093(3) 0.7771(3) 0.1097(3) 0.0383(12) Uani 0.85 1 d P C 2
C12A C 0.4135(3) 0.7689(3) 0.0441(3) 0.0405(12) Uani 0.85 1 d P C 2
H12A H 0.4593 0.7662 0.0361 0.049 Uiso 0.85 1 calc PR C 2
C13A C 0.3382(3) 0.7653(4) -0.0067(3) 0.0456(13) Uani 0.85 1 d P C 2
H13A H 0.3258 0.7617 -0.0535 0.055 Uiso 0.85 1 calc PR C 2
C14A C 0.2858(3) 0.7681(4) 0.0260(3) 0.0472(14) Uani 0.85 1 d P C 2
H14A H 0.2319 0.7669 0.0046 0.057 Uiso 0.85 1 calc PR C 2
C15A C 0.3280(3) 0.7731(4) 0.0968(3) 0.0435(13) Uani 0.85 1 d P C 2
H15A H 0.3064 0.7738 0.1300 0.052 Uiso 0.85 1 calc PR C 2
B1A B 0.4847(3) 0.8078(4) 0.1785(3) 0.0384(14) Uani 0.85 1 d P C 2
N21A N 0.4550(2) 0.8372(3) 0.2381(2) 0.0390(10) Uani 0.85 1 d P C 2
C22A C 0.4051(3) 0.7885(4) 0.2559(3) 0.0480(14) Uani 0.85 1 d P C 2
H22A H 0.3847 0.7393 0.2311 0.058 Uiso 0.85 1 calc PR C 2
C23A C 0.3840(3) 0.8099(4) 0.3094(3) 0.0532(16) Uani 0.85 1 d P C 2
H23A H 0.3503 0.7749 0.3207 0.064 Uiso 0.85 1 calc PR C 2
C24A C 0.4124(3) 0.8827(4) 0.3465(3) 0.0533(16) Uani 0.85 1 d P C 2
H24A H 0.3989 0.8972 0.3832 0.064 Uiso 0.85 1 calc PR C 2
C25A C 0.4617(4) 0.9340(5) 0.3278(4) 0.0494(17) Uani 0.85 1 d P C 2
H25A H 0.4808 0.9846 0.3511 0.059 Uiso 0.85 1 calc PR C 2
C26A C 0.4824(3) 0.9096(3) 0.2743(3) 0.0417(13) Uani 0.85 1 d P C 2
H26A H 0.5164 0.9439 0.2627 0.050 Uiso 0.85 1 calc PR C 2
C31A C 0.5198(3) 0.8954(4) 0.1553(3) 0.0410(13) Uani 0.85 1 d P C 2
C32A C 0.5981(4) 0.9199(4) 0.1835(4) 0.0459(15) Uani 0.85 1 d P C 2
F32A F 0.65062(17) 0.8724(2) 0.23266(19) 0.0566(9) Uani 0.85 1 d P C 2
C33A C 0.6262(3) 0.9916(4) 0.1631(4) 0.0622(18) Uani 0.85 1 d P C 2
F33A F 0.7029(2) 1.0111(3) 0.1929(3) 0.0872(14) Uani 0.85 1 d P C 2
C34A C 0.5767(4) 1.0451(4) 0.1163(4) 0.072(2) Uani 0.85 1 d P C 2
F34A F 0.6049(3) 1.1174(3) 0.0980(3) 0.1092(18) Uani 0.85 1 d P C 2
C35A C 0.4980(4) 1.0281(4) 0.0879(4) 0.0635(18) Uani 0.85 1 d P C 2
F35A F 0.4589(3) 1.0857(2) 0.04371(18) 0.0932(13) Uani 1 1 d . C 2
C36A C 0.4729(3) 0.9553(4) 0.1090(3) 0.0494(14) Uani 0.85 1 d P C 2
F36A F 0.39487(18) 0.9426(2) 0.08041(19) 0.0565(9) Uani 0.85 1 d P C 2
C41A C 0.5522(3) 0.7333(3) 0.2078(3) 0.0374(12) Uani 0.85 1 d P C 2
C42A C 0.5963(3) 0.7090(4) 0.1700(3) 0.0439(13) Uani 0.85 1 d P C 2
F42A F 0.58862(17) 0.7540(2) 0.11243(16) 0.0480(8) Uani 0.85 1 d P C 2
C43A C 0.6502(3) 0.6450(4) 0.1867(3) 0.0472(14) Uani 0.85 1 d P C 2
F43A F 0.68802(19) 0.6251(2) 0.14603(19) 0.0613(10) Uani 0.85 1 d P C 2
C44A C 0.6626(3) 0.5973(4) 0.2448(3) 0.0502(14) Uani 0.85 1 d P C 2
F44A F 0.71180(19) 0.5303(2) 0.2613(2) 0.0657(10) Uani 0.85 1 d P C 2
C45A C 0.6225(3) 0.6182(4) 0.2852(3) 0.0480(14) Uani 0.85 1 d P C 2
F45A F 0.6315(2) 0.5703(3) 0.3417(2) 0.0647(11) Uani 0.85 1 d P C 2
C46A C 0.5696(3) 0.6846(4) 0.2664(3) 0.0439(13) Uani 0.85 1 d P C 2
F46A F 0.53245(18) 0.6986(2) 0.31061(16) 0.0519(8) Uani 0.85 1 d P C 2
Cl5A Cl 0.47133(7) 0.59444(9) 0.04615(7) 0.0401(3) Uani 0.85 1 d P C 2
Cl6A Cl 0.28568(11) 0.59553(13) -0.06283(10) 0.0472(5) Uani 0.85 1 d P C 2
Cl7A Cl 0.22626(11) 0.60894(13) 0.06715(11) 0.0472(5) Uani 0.85 1 d P C 2
Cl8A Cl 0.40902(8) 0.59893(9) 0.17664(7) 0.0412(3) Uani 0.85 1 d P C 2
N91A N 0.3450(2) 0.4812(3) 0.0588(2) 0.0388(10) Uani 0.85 1 d P C 2
C92A C 0.3200(3) 0.4384(4) 0.1023(3) 0.0422(13) Uani 0.85 1 d P C 2
H92A H 0.3027 0.4697 0.1311 0.051 Uiso 0.85 1 calc PR C 2
C93A C 0.3189(3) 0.3517(4) 0.1059(3) 0.0482(14) Uani 0.85 1 d P C 2
H93A H 0.3007 0.3254 0.1364 0.058 Uiso 0.85 1 calc PR C 2
C94A C 0.3448(4) 0.3031(4) 0.0644(3) 0.0525(15) Uani 0.85 1 d P C 2
H94A H 0.3451 0.2439 0.0667 0.063 Uiso 0.85 1 calc PR C 2
C95A C 0.3698(3) 0.3444(4) 0.0202(3) 0.0513(14) Uani 0.85 1 d P C 2
H95A H 0.3870 0.3134 -0.0088 0.062 Uiso 0.85 1 calc PR C 2
C96A C 0.3698(3) 0.4326(4) 0.0180(3) 0.0456(13) Uani 0.85 1 d P C 2
H96A H 0.3875 0.4595 -0.0126 0.055 Uiso 0.85 1 calc PR C 2
Nb2B Nb 0.14487(2) 0.38286(3) 0.44499(2) 0.03718(16) Uani 0.85 1 d P D 2
C11B C 0.0887(3) 0.5270(3) 0.3883(3) 0.0368(12) Uani 0.85 1 d P D 2
C12B C 0.0830(3) 0.5210(3) 0.4536(3) 0.0413(13) Uani 0.85 1 d P D 2
H12B H 0.0364 0.5198 0.4606 0.050 Uiso 0.85 1 calc PR D 2
C13B C 0.1573(3) 0.5174(4) 0.5060(3) 0.0471(14) Uani 0.85 1 d P D 2
H13B H 0.1681 0.5159 0.5527 0.056 Uiso 0.85 1 calc PR D 2
C14B C 0.2117(3) 0.5165(3) 0.4754(3) 0.0436(13) Uani 0.85 1 d P D 2
H14B H 0.2655 0.5136 0.4977 0.052 Uiso 0.85 1 calc PR D 2
C15B C 0.1701(3) 0.5209(4) 0.4036(3) 0.0423(13) Uani 0.85 1 d P D 2
H15B H 0.1929 0.5200 0.3712 0.051 Uiso 0.85 1 calc PR D 2
B1B B 0.0156(3) 0.5572(4) 0.3189(3) 0.0387(14) Uani 0.85 1 d P D 2
N21B N 0.0487(2) 0.5852(3) 0.2598(2) 0.0382(10) Uani 0.85 1 d P D 2
C22B C 0.1005(3) 0.5365(4) 0.2460(3) 0.0406(12) Uani 0.85 1 d P D 2
H22B H 0.1190 0.4871 0.2712 0.049 Uiso 0.85 1 calc PR D 2
C23B C 0.1270(3) 0.5580(4) 0.1955(3) 0.0529(15) Uani 0.85 1 d P D 2
H23B H 0.1627 0.5234 0.1866 0.063 Uiso 0.85 1 calc PR D 2
C24B C 0.0998(4) 0.6316(5) 0.1579(3) 0.0510(15) Uani 0.85 1 d P D 2
H24B H 0.1169 0.6474 0.1235 0.061 Uiso 0.85 1 calc PR D 2
C25B C 0.0466(4) 0.6808(5) 0.1730(3) 0.0462(15) Uani 0.85 1 d P D 2
H25B H 0.0275 0.7307 0.1488 0.055 Uiso 0.85 1 calc PR D 2
C26B C 0.0223(3) 0.6563(4) 0.2233(3) 0.0414(13) Uani 0.85 1 d P D 2
H26B H -0.0138 0.6899 0.2327 0.050 Uiso 0.85 1 calc PR D 2
C31B C -0.0210(3) 0.6450(4) 0.3384(3) 0.0396(13) Uani 0.85 1 d P D 2
C32B C -0.0987(3) 0.6701(4) 0.3045(3) 0.0443(14) Uani 0.85 1 d P D 2
F32B F -0.14885(17) 0.6208(2) 0.25565(18) 0.0534(8) Uani 0.85 1 d P D 2
C33B C -0.1289(3) 0.7452(4) 0.3166(3) 0.0529(15) Uani 0.85 1 d P D 2
F33B F -0.2043(2) 0.7661(3) 0.2799(3) 0.0746(12) Uani 0.85 1 d P D 2
C34B C -0.0823(4) 0.8014(4) 0.3627(4) 0.0593(17) Uani 0.85 1 d P D 2
F34B F -0.1113(3) 0.8776(2) 0.3725(2) 0.0788(12) Uani 0.85 1 d P D 2
C35B C -0.0058(4) 0.7816(4) 0.3984(3) 0.0551(15) Uani 0.85 1 d P D 2
F35B F 0.03756(17) 0.83857(18) 0.44786(16) 0.0618(8) Uani 1 1 d . D 2
C36B C 0.0233(3) 0.7050(4) 0.3849(3) 0.0463(14) Uani 0.85 1 d P D 2
F36B F 0.10046(18) 0.6919(2) 0.41992(19) 0.0570(9) Uani 0.85 1 d P D 2
C41B C -0.0516(3) 0.4823(3) 0.2890(3) 0.0393(12) Uani 0.85 1 d P D 2
C42B C -0.0984(3) 0.4606(4) 0.3253(3) 0.0447(13) Uani 0.85 1 d P D 2
F42B F -0.09270(17) 0.5069(2) 0.38058(17) 0.0508(8) Uani 0.85 1 d P D 2
C43B C -0.1514(3) 0.3952(4) 0.3080(3) 0.0536(16) Uani 0.85 1 d P D 2
F43B F -0.19271(19) 0.3781(2) 0.3474(2) 0.0655(10) Uani 0.85 1 d P D 2
C44B C -0.1616(3) 0.3466(4) 0.2518(4) 0.0540(16) Uani 0.85 1 d P D 2
F44B F -0.21072(18) 0.2795(2) 0.2350(2) 0.0722(11) Uani 0.85 1 d P D 2
C45B C -0.1191(3) 0.3658(4) 0.2126(3) 0.0522(15) Uani 0.85 1 d P D 2
F45B F -0.1268(2) 0.3158(3) 0.1575(2) 0.0649(12) Uani 0.85 1 d P D 2
C46B C -0.0663(3) 0.4324(4) 0.2311(3) 0.0441(13) Uani 0.85 1 d P D 2
F46B F -0.02784(17) 0.4437(2) 0.18861(16) 0.0498(8) Uani 0.85 1 d P D 2
Cl5B Cl 0.01992(10) 0.34808(10) 0.45183(8) 0.0448(4) Uani 0.85 1 d P D 2
Cl6B Cl 0.20331(10) 0.34693(11) 0.56486(7) 0.0502(4) Uani 0.85 1 d P D 2
Cl7B Cl 0.26930(8) 0.35515(11) 0.43700(8) 0.0463(4) Uani 0.85 1 d P D 2
Cl8B Cl 0.08849(8) 0.34628(9) 0.32465(7) 0.0395(3) Uani 0.85 1 d P D 2
N91B N 0.1469(3) 0.2307(3) 0.4447(2) 0.0431(11) Uani 0.85 1 d P D 2
C92B C 0.1719(3) 0.1842(4) 0.4028(3) 0.0437(13) Uani 0.85 1 d P D 2
H92B H 0.1910 0.2135 0.3741 0.052 Uiso 0.85 1 calc PR D 2
C93B C 0.1709(3) 0.0977(4) 0.3998(3) 0.0464(13) Uani 0.85 1 d P D 2
H93B H 0.1901 0.0696 0.3707 0.056 Uiso 0.85 1 calc PR D 2
C94B C 0.1411(3) 0.0514(4) 0.4406(3) 0.0486(14) Uani 0.85 1 d P D 2
H94B H 0.1391 -0.0078 0.4389 0.058 Uiso 0.85 1 calc PR D 2
C95B C 0.1151(4) 0.0961(4) 0.4831(3) 0.0526(14) Uani 0.85 1 d P D 2
H95B H 0.0946 0.0675 0.5110 0.063 Uiso 0.85 1 calc PR D 2
C96B C 0.1191(3) 0.1834(4) 0.4846(3) 0.0499(14) Uani 0.85 1 d P D 2
H96B H 0.1019 0.2121 0.5147 0.060 Uiso 0.85 1 calc PR D 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'
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'
F F 0.0171 0.0103 '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
Cl7X Nb3X N91X 78.6(7) . . ?
Cl7X Nb3X Cl8X 86.2(3) . . ?
N91X Nb3X Cl8X 76.0(7) . . ?
Cl7X Nb3X Cl6X 86.7(4) . . ?
N91X Nb3X Cl6X 77.7(7) . . ?
Cl8X Nb3X Cl6X 153.7(4) . . ?
Cl7X Nb3X C14X 76.1(7) . . ?
N91X Nb3X C14X 150.4(9) . . ?
Cl8X Nb3X C14X 116.9(7) . . ?
Cl6X Nb3X C14X 85.7(8) . . ?
Cl7X Nb3X C13X 105.5(8) . . ?
N91X Nb3X C13X 149.5(10) . . ?
Cl8X Nb3X C13X 133.9(8) . . ?
Cl6X Nb3X C13X 72.4(8) . . ?
C14X Nb3X C13X 33.2(10) . . ?
Cl7X Nb3X C12X 128.5(7) . . ?
N91X Nb3X C12X 152.9(8) . . ?
Cl8X Nb3X C12X 104.1(7) . . ?
Cl6X Nb3X C12X 100.1(7) . . ?
C14X Nb3X C12X 53.9(9) . . ?
C13X Nb3X C12X 34.7(10) . . ?
Cl7X Nb3X C15X 80.1(8) . . ?
N91X Nb3X C15X 152.5(10) . . ?
Cl8X Nb3X C15X 85.5(8) . . ?
Cl6X Nb3X C15X 118.1(8) . . ?
C14X Nb3X C15X 32.4(10) . . ?
C13X Nb3X C15X 54.4(11) . . ?
C12X Nb3X C15X 51.5(9) . . ?
Cl7X Nb3X C11X 108.8(7) . . ?
N91X Nb3X C11X 153.4(10) . . ?
Cl8X Nb3X C11X 78.9(8) . . ?
Cl6X Nb3X C11X 127.3(8) . . ?
C14X Nb3X C11X 52.7(10) . . ?
C13X Nb3X C11X 55.0(11) . . ?
C12X Nb3X C11X 31.3(9) . . ?
C15X Nb3X C11X 30.1(10) . . ?
C15X C11X C12X 105(3) . . ?
C15X C11X B1X 135(3) . . ?
C12X C11X B1X 120(2) . . ?
C15X C11X Nb3X 70(2) . . ?
C12X C11X Nb3X 68.4(17) . . ?
B1X C11X Nb3X 131(2) . . ?
C11X C12X C13X 110(2) . . ?
C11X C12X Nb3X 80.3(18) . . ?
C13X C12X Nb3X 70.8(17) . . ?
C14X C13X C12X 103(3) . . ?
C14X C13X Nb3X 73.3(19) . . ?
C12X C13X Nb3X 74.5(17) . . ?
C15X C14X C13X 109(3) . . ?
C15X C14X Nb3X 77(2) . . ?
C13X C14X Nb3X 73.6(19) . . ?
C11X C15X C14X 112(3) . . ?
C11X C15X Nb3X 80(2) . . ?
C14X C15X Nb3X 70.9(19) . . ?
C11X B1X C41X 116(2) . . ?
C11X B1X N21X 108(2) . . ?
C41X B1X N21X 110(2) . . ?
C11X B1X C31X 108(2) . . ?
C41X B1X C31X 109(2) . . ?
N21X B1X C31X 107(2) . . ?
C22X N21X C26X 123(3) . . ?
C22X N21X B1X 120(2) . . ?
C26X N21X B1X 117(2) . . ?
N21X C22X C23X 120(3) . . ?
C22X C23X C24X 119(3) . . ?
C25X C24X C23X 111(3) . . ?
C26X C25X C24X 131(4) . . ?
C25X C26X N21X 115(3) . . ?
C32X C31X C36X 115(3) . . ?
C32X C31X B1X 128(3) . . ?
C36X C31X B1X 118(3) . . ?
C31X C32X C33X 130(4) . . ?
C31X C32X F32X 121(3) . . ?
C33X C32X F32X 109(3) . . ?
C32X C33X F33X 130(4) . . ?
C32X C33X C34X 113(4) . . ?
F33X C33X C34X 117(4) . . ?
C35X C34X F34X 126(4) . . ?
C35X C34X C33X 121(4) . . ?
F34X C34X C33X 113(4) . . ?
C34X C35X F35X 122(4) . . ?
C34X C35X C36X 120(4) . . ?
F35X C35X C36X 118(3) . . ?
C31X C36X C35X 122(3) . . ?
C31X C36X F36X 124(3) . . ?
C35X C36X F36X 114(3) . . ?
C42X C41X C46X 112(3) . . ?
C42X C41X B1X 123(2) . . ?
C46X C41X B1X 126(2) . . ?
C43X C42X F42X 118(3) . . ?
C43X C42X C41X 126(3) . . ?
F42X C42X C41X 116(3) . . ?
C42X C43X C44X 122(3) . . ?
C42X C43X F43X 118(3) . . ?
C44X C43X F43X 120(3) . . ?
F44X C44X C45X 118(3) . . ?
F44X C44X C43X 126(3) . . ?
C45X C44X C43X 116(3) . . ?
C44X C45X C46X 124(3) . . ?
C44X C45X F45X 119(3) . . ?
C46X C45X F45X 116(3) . . ?
F46X C46X C45X 117(3) . . ?
F46X C46X C41X 122(3) . . ?
C45X C46X C41X 121(3) . . ?
C92X N91X C96X 116(3) . . ?
C92X N91X Nb3X 124(2) . . ?
C96X N91X Nb3X 120(2) . . ?
N91X C92X C93X 126(3) . . ?
C94X C93X C92X 118(4) . . ?
C93X C94X C95X 117(4) . . ?
C94X C95X C96X 123(3) . . ?
C95X C96X N91X 119(3) . . ?
N91Y Nb4Y C14Y 150.7(10) . . ?
N91Y Nb4Y Cl8Y 75.5(7) . . ?
C14Y Nb4Y Cl8Y 118.4(8) . . ?
N91Y Nb4Y C13Y 152.0(10) . . ?
C14Y Nb4Y C13Y 31.0(10) . . ?
Cl8Y Nb4Y C13Y 131.9(8) . . ?
N91Y Nb4Y Cl7Y 79.0(6) . . ?
C14Y Nb4Y Cl7Y 76.8(7) . . ?
Cl8Y Nb4Y Cl7Y 85.5(3) . . ?
C13Y Nb4Y Cl7Y 105.5(7) . . ?
N91Y Nb4Y Cl6Y 77.6(7) . . ?
C14Y Nb4Y Cl6Y 85.5(8) . . ?
Cl8Y Nb4Y Cl6Y 153.1(4) . . ?
C13Y Nb4Y Cl6Y 74.9(8) . . ?
Cl7Y Nb4Y Cl6Y 88.6(3) . . ?
N91Y Nb4Y C15Y 153.5(10) . . ?
C14Y Nb4Y C15Y 33.5(12) . . ?
Cl8Y Nb4Y C15Y 86.0(9) . . ?
C13Y Nb4Y C15Y 51.6(12) . . ?
Cl7Y Nb4Y C15Y 80.9(9) . . ?
Cl6Y Nb4Y C15Y 119.0(9) . . ?
N91Y Nb4Y C12Y 151.5(8) . . ?
C14Y Nb4Y C12Y 54.4(9) . . ?
Cl8Y Nb4Y C12Y 105.0(7) . . ?
C13Y Nb4Y C12Y 33.3(10) . . ?
Cl7Y Nb4Y C12Y 129.4(6) . . ?
Cl6Y Nb4Y C12Y 98.9(7) . . ?
C15Y Nb4Y C12Y 51.8(10) . . ?
N91Y Nb4Y C11Y 152.6(10) . . ?
C14Y Nb4Y C11Y 54.0(11) . . ?
Cl8Y Nb4Y C11Y 79.1(8) . . ?
C13Y Nb4Y C11Y 52.9(11) . . ?
Cl7Y Nb4Y C11Y 109.4(7) . . ?
Cl6Y Nb4Y C11Y 127.4(8) . . ?
C15Y Nb4Y C11Y 30.1(11) . . ?
C12Y Nb4Y C11Y 32.0(9) . . ?
C15Y C11Y C12Y 107(3) . . ?
C15Y C11Y B1Y 133(3) . . ?
C12Y C11Y B1Y 118(3) . . ?
C15Y C11Y Nb4Y 72(2) . . ?
C12Y C11Y Nb4Y 71.3(18) . . ?
B1Y C11Y Nb4Y 134(2) . . ?
C11Y C12Y C13Y 105(2) . . ?
C11Y C12Y Nb4Y 76.7(18) . . ?
C13Y C12Y Nb4Y 70.0(17) . . ?
C14Y C13Y C12Y 112(3) . . ?
C14Y C13Y Nb4Y 73(2) . . ?
C12Y C13Y Nb4Y 76.7(18) . . ?
C13Y C14Y C15Y 105(3) . . ?
C13Y C14Y Nb4Y 76(2) . . ?
C15Y C14Y Nb4Y 77(2) . . ?
C11Y C15Y C14Y 112(3) . . ?
C11Y C15Y Nb4Y 78(2) . . ?
C14Y C15Y Nb4Y 69(2) . . ?
N21Y B1Y C11Y 109(2) . . ?
N21Y B1Y C41Y 106(2) . . ?
C11Y B1Y C41Y 114(3) . . ?
N21Y B1Y C31Y 107(2) . . ?
C11Y B1Y C31Y 111(2) . . ?
C41Y B1Y C31Y 110(2) . . ?
C22Y N21Y C26Y 117(3) . . ?
C22Y N21Y B1Y 123(3) . . ?
C26Y N21Y B1Y 120(2) . . ?
N21Y C22Y C23Y 121(3) . . ?
C22Y C23Y C24Y 121(3) . . ?
C25Y C24Y C23Y 114(3) . . ?
C24Y C25Y C26Y 128(4) . . ?
C25Y C26Y N21Y 120(3) . . ?
C32Y C31Y C36Y 116(3) . . ?
C32Y C31Y B1Y 125(3) . . ?
C36Y C31Y B1Y 118(3) . . ?
C31Y C32Y C33Y 126(4) . . ?
C31Y C32Y F32Y 122(3) . . ?
C33Y C32Y F32Y 111(3) . . ?
C34Y C33Y F33Y 120(4) . . ?
C34Y C33Y C32Y 114(3) . . ?
F33Y C33Y C32Y 126(3) . . ?
C33Y C34Y F34Y 118(3) . . ?
C33Y C34Y C35Y 131(4) . . ?
F34Y C34Y C35Y 111(3) . . ?
C36Y C35Y C34Y 102(3) . . ?
C31Y C36Y F36Y 120(3) . . ?
C31Y C36Y C35Y 130(3) . . ?
F36Y C36Y C35Y 109(3) . . ?
C46Y C41Y C42Y 110(3) . . ?
C46Y C41Y B1Y 133(3) . . ?
C42Y C41Y B1Y 117(3) . . ?
F42Y C42Y C43Y 121(3) . . ?
F42Y C42Y C41Y 115(3) . . ?
C43Y C42Y C41Y 123(3) . . ?
C42Y C43Y F43Y 121(4) . . ?
C42Y C43Y C44Y 121(4) . . ?
F43Y C43Y C44Y 117(4) . . ?
F44Y C44Y C43Y 124(4) . . ?
F44Y C44Y C45Y 118(4) . . ?
C43Y C44Y C45Y 119(4) . . ?
C46Y C45Y F45Y 119(3) . . ?
C46Y C45Y C44Y 119(4) . . ?
F45Y C45Y C44Y 121(3) . . ?
C45Y C46Y C41Y 128(4) . . ?
C45Y C46Y F46Y 116(4) . . ?
C41Y C46Y F46Y 116(3) . . ?
C92Y N91Y C96Y 114(3) . . ?
C92Y N91Y Nb4Y 126(2) . . ?
C96Y N91Y Nb4Y 121(2) . . ?
N91Y C92Y C93Y 128(3) . . ?
C92Y C93Y C94Y 120(3) . . ?
C95Y C94Y C93Y 114(4) . . ?
C94Y C95Y C96Y 121(4) . . ?
N91Y C96Y C95Y 122(3) . . ?
N91A Nb1A C14A 150.19(17) . . ?
N91A Nb1A Cl5A 78.26(10) . . ?
C14A Nb1A Cl5A 125.92(14) . . ?
N91A Nb1A Cl6A 76.73(11) . . ?
C14A Nb1A Cl6A 86.37(15) . . ?
Cl5A Nb1A Cl6A 87.60(6) . . ?
N91A Nb1A Cl8A 76.10(11) . . ?
C14A Nb1A Cl8A 117.36(15) . . ?
Cl5A Nb1A Cl8A 88.35(5) . . ?
Cl6A Nb1A Cl8A 152.78(7) . . ?
N91A Nb1A Cl7A 78.03(11) . . ?
C14A Nb1A Cl7A 76.66(14) . . ?
Cl5A Nb1A Cl7A 156.29(6) . . ?
Cl6A Nb1A Cl7A 86.82(7) . . ?
Cl8A Nb1A Cl7A 86.16(6) . . ?
N91A Nb1A C13A 150.32(17) . . ?
C14A Nb1A C13A 33.46(19) . . ?
Cl5A Nb1A C13A 93.64(13) . . ?
Cl6A Nb1A C13A 74.42(15) . . ?
Cl8A Nb1A C13A 132.72(15) . . ?
Cl7A Nb1A C13A 106.96(14) . . ?
N91A Nb1A C15A 150.95(17) . . ?
C14A Nb1A C15A 33.74(19) . . ?
Cl5A Nb1A C15A 122.89(12) . . ?
Cl6A Nb1A C15A 120.10(14) . . ?
Cl8A Nb1A C15A 84.30(14) . . ?
Cl7A Nb1A C15A 79.47(13) . . ?
C13A Nb1A C15A 55.5(2) . . ?
N91A Nb1A C12A 151.71(16) . . ?
C14A Nb1A C12A 54.86(18) . . ?
Cl5A Nb1A C12A 73.53(13) . . ?
Cl6A Nb1A C12A 99.79(13) . . ?
Cl8A Nb1A C12A 104.81(13) . . ?
Cl7A Nb1A C12A 130.15(13) . . ?
C13A Nb1A C12A 33.21(18) . . ?
C15A Nb1A C12A 54.37(18) . . ?
N91A Nb1A C11A 151.52(16) . . ?
C14A Nb1A C11A 55.27(18) . . ?
Cl5A Nb1A C11A 90.24(11) . . ?
Cl6A Nb1A C11A 129.28(13) . . ?
Cl8A Nb1A C11A 77.62(13) . . ?
Cl7A Nb1A C11A 110.98(12) . . ?
C13A Nb1A C11A 55.16(18) . . ?
C15A Nb1A C11A 32.93(16) . . ?
C12A Nb1A C11A 32.58(16) . . ?
C12A C11A C15A 104.5(5) . . ?
C12A C11A B1A 122.7(4) . . ?
C15A C11A B1A 131.2(5) . . ?
C12A C11A Nb1A 70.3(3) . . ?
C15A C11A Nb1A 68.6(3) . . ?
B1A C11A Nb1A 135.7(4) . . ?
C13A C12A C11A 110.2(5) . . ?
C13A C12A Nb1A 71.0(3) . . ?
C11A C12A Nb1A 77.1(3) . . ?
C13A C12A H12A 124.9 . . ?
C11A C12A H12A 124.9 . . ?
Nb1A C12A H12A 118.7 . . ?
C14A C13A C12A 107.4(5) . . ?
C14A C13A Nb1A 72.1(3) . . ?
C12A C13A Nb1A 75.8(3) . . ?
C14A C13A H13A 126.3 . . ?
C12A C13A H13A 126.3 . . ?
Nb1A C13A H13A 117.8 . . ?
C13A C14A C15A 108.5(5) . . ?
C13A C14A Nb1A 74.5(3) . . ?
C15A C14A Nb1A 75.1(3) . . ?
C13A C14A H14A 125.7 . . ?
C15A C14A H14A 125.7 . . ?
Nb1A C14A H14A 116.7 . . ?
C14A C15A C11A 109.3(5) . . ?
C14A C15A Nb1A 71.1(3) . . ?
C11A C15A Nb1A 78.5(3) . . ?
C14A C15A H15A 125.4 . . ?
C11A C15A H15A 125.4 . . ?
Nb1A C15A H15A 116.8 . . ?
N21A B1A C41A 110.0(4) . . ?
N21A B1A C11A 109.9(4) . . ?
C41A B1A C11A 113.0(4) . . ?
N21A B1A C31A 106.1(4) . . ?
C41A B1A C31A 111.6(4) . . ?
C11A B1A C31A 105.9(5) . . ?
C26A N21A C22A 117.6(4) . . ?
C26A N21A B1A 120.8(4) . . ?
C22A N21A B1A 121.5(4) . . ?
N21A C22A C23A 121.8(6) . . ?
N21A C22A H22A 119.1 . . ?
C23A C22A H22A 119.1 . . ?
C22A C23A C24A 120.5(5) . . ?
C22A C23A H23A 119.8 . . ?
C24A C23A H23A 119.8 . . ?
C23A C24A C25A 118.4(6) . . ?
C23A C24A H24A 120.8 . . ?
C25A C24A H24A 120.8 . . ?
C26A C25A C24A 119.4(6) . . ?
C26A C25A H25A 120.3 . . ?
C24A C25A H25A 120.3 . . ?
N21A C26A C25A 122.3(5) . . ?
N21A C26A H26A 118.8 . . ?
C25A C26A H26A 118.8 . . ?
C36A C31A C32A 112.6(6) . . ?
C36A C31A B1A 123.4(5) . . ?
C32A C31A B1A 123.9(5) . . ?
F32A C32A C33A 116.4(5) . . ?
F32A C32A C31A 120.5(5) . . ?
C33A C32A C31A 123.1(6) . . ?
F33A C33A C34A 120.1(6) . . ?
F33A C33A C32A 119.6(6) . . ?
C34A C33A C32A 120.2(6) . . ?
C33A C34A F34A 119.6(6) . . ?
C33A C34A C35A 120.7(6) . . ?
F34A C34A C35A 119.6(6) . . ?
F35A C35A C36A 130.2(6) . . ?
F35A C35A C34A 112.8(6) . . ?
C36A C35A C34A 117.0(6) . . ?
F36A C36A C35A 114.4(6) . . ?
F36A C36A C31A 119.4(5) . . ?
C35A C36A C31A 126.2(6) . . ?
C46A C41A C42A 111.8(5) . . ?
C46A C41A B1A 127.8(5) . . ?
C42A C41A B1A 120.3(5) . . ?
C43A C42A F42A 115.5(5) . . ?
C43A C42A C41A 125.7(5) . . ?
F42A C42A C41A 118.8(5) . . ?
F43A C43A C42A 121.1(5) . . ?
F43A C43A C44A 119.6(5) . . ?
C42A C43A C44A 119.2(5) . . ?
F44A C44A C45A 120.0(6) . . ?
F44A C44A C43A 121.4(5) . . ?
C45A C44A C43A 118.5(5) . . ?
C44A C45A F45A 119.7(6) . . ?
C44A C45A C46A 119.8(6) . . ?
F45A C45A C46A 120.4(5) . . ?
F46A C46A C45A 114.2(5) . . ?
F46A C46A C41A 120.9(5) . . ?
C45A C46A C41A 124.9(5) . . ?
C92A N91A C96A 116.0(5) . . ?
C92A N91A Nb1A 122.6(4) . . ?
C96A N91A Nb1A 121.4(4) . . ?
N91A C92A C93A 123.3(5) . . ?
N91A C92A H92A 118.3 . . ?
C93A C92A H92A 118.3 . . ?
C92A C93A C94A 120.1(6) . . ?
C92A C93A H93A 120.0 . . ?
C94A C93A H93A 120.0 . . ?
C95A C94A C93A 117.7(6) . . ?
C95A C94A H94A 121.1 . . ?
C93A C94A H94A 121.1 . . ?
C94A C95A C96A 120.4(6) . . ?
C94A C95A H95A 119.8 . . ?
C96A C95A H95A 119.8 . . ?
N91A C96A C95A 122.4(5) . . ?
N91A C96A H96A 118.8 . . ?
C95A C96A H96A 118.8 . . ?
N91B Nb2B C14B 150.26(17) . . ?
N91B Nb2B Cl7B 78.66(11) . . ?
C14B Nb2B Cl7B 76.39(14) . . ?
N91B Nb2B Cl6B 76.61(12) . . ?
C14B Nb2B Cl6B 86.63(14) . . ?
Cl7B Nb2B Cl6B 88.18(5) . . ?
N91B Nb2B Cl8B 76.19(12) . . ?
C14B Nb2B Cl8B 117.56(14) . . ?
Cl7B Nb2B Cl8B 85.98(5) . . ?
Cl6B Nb2B Cl8B 152.80(6) . . ?
N91B Nb2B Cl5B 78.03(11) . . ?
C14B Nb2B Cl5B 125.98(13) . . ?
Cl7B Nb2B Cl5B 156.69(6) . . ?
Cl6B Nb2B Cl5B 86.94(6) . . ?
Cl8B Nb2B Cl5B 88.01(5) . . ?
N91B Nb2B C13B 150.28(17) . . ?
C14B Nb2B C13B 33.39(18) . . ?
Cl7B Nb2B C13B 106.86(14) . . ?
Cl6B Nb2B C13B 74.45(14) . . ?
Cl8B Nb2B C13B 132.58(14) . . ?
Cl5B Nb2B C13B 93.74(14) . . ?
N91B Nb2B C15B 151.50(18) . . ?
C14B Nb2B C15B 34.08(19) . . ?
Cl7B Nb2B C15B 79.49(14) . . ?
Cl6B Nb2B C15B 120.70(15) . . ?
Cl8B Nb2B C15B 84.25(14) . . ?
Cl5B Nb2B C15B 122.27(13) . . ?
C13B Nb2B C15B 55.3(2) . . ?
N91B Nb2B C12B 151.45(16) . . ?
C14B Nb2B C12B 54.93(18) . . ?
Cl7B Nb2B C12B 129.80(13) . . ?
Cl6B Nb2B C12B 99.42(13) . . ?
Cl8B Nb2B C12B 104.71(13) . . ?
Cl5B Nb2B C12B 73.51(13) . . ?
C13B Nb2B C12B 33.16(18) . . ?
C15B Nb2B C12B 53.93(18) . . ?
N91B Nb2B C11B 151.22(16) . . ?
C14B Nb2B C11B 55.73(18) . . ?
Cl7B Nb2B C11B 110.70(11) . . ?
Cl6B Nb2B C11B 129.25(12) . . ?
Cl8B Nb2B C11B 77.41(12) . . ?
Cl5B Nb2B C11B 89.84(11) . . ?
C13B Nb2B C11B 55.24(18) . . ?
C15B Nb2B C11B 32.71(17) . . ?
C12B Nb2B C11B 32.55(16) . . ?
C15B C11B C12B 103.6(5) . . ?
C15B C11B B1B 131.9(5) . . ?
C12B C11B B1B 122.9(4) . . ?
C15B C11B Nb2B 68.2(3) . . ?
C12B C11B Nb2B 70.0(3) . . ?
B1B C11B Nb2B 135.8(4) . . ?
C13B C12B C11B 110.9(5) . . ?
C13B C12B Nb2B 71.4(3) . . ?
C11B C12B Nb2B 77.4(3) . . ?
C13B C12B H12B 124.6 . . ?
C11B C12B H12B 124.6 . . ?
Nb2B C12B H12B 118.3 . . ?
C14B C13B C12B 107.5(5) . . ?
C14B C13B Nb2B 71.7(3) . . ?
C12B C13B Nb2B 75.5(3) . . ?
C14B C13B H13B 126.2 . . ?
C12B C13B H13B 126.2 . . ?
Nb2B C13B H13B 118.6 . . ?
C13B C14B C15B 107.4(5) . . ?
C13B C14B Nb2B 74.9(3) . . ?
C15B C14B Nb2B 74.9(3) . . ?
C13B C14B H14B 126.3 . . ?
C15B C14B H14B 126.3 . . ?
Nb2B C14B H14B 116.1 . . ?
C14B C15B C11B 110.4(5) . . ?
C14B C15B Nb2B 71.1(3) . . ?
C11B C15B Nb2B 79.1(3) . . ?
C14B C15B H15B 124.8 . . ?
C11B C15B H15B 124.8 . . ?
Nb2B C15B H15B 116.8 . . ?
N21B B1B C11B 109.6(4) . . ?
N21B B1B C41B 110.0(4) . . ?
C11B B1B C41B 112.6(4) . . ?
N21B B1B C31B 105.8(4) . . ?
C11B B1B C31B 107.1(4) . . ?
C41B B1B C31B 111.3(4) . . ?
C26B N21B C22B 119.0(4) . . ?
C26B N21B B1B 120.0(4) . . ?
C22B N21B B1B 121.0(4) . . ?
N21B C22B C23B 121.6(5) . . ?
N21B C22B H22B 119.2 . . ?
C23B C22B H22B 119.2 . . ?
C22B C23B C24B 119.4(5) . . ?
C22B C23B H23B 120.3 . . ?
C24B C23B H23B 120.3 . . ?
C25B C24B C23B 118.1(5) . . ?
C25B C24B H24B 121.0 . . ?
C23B C24B H24B 121.0 . . ?
C26B C25B C24B 120.0(6) . . ?
C26B C25B H25B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
N21B C26B C25B 121.9(5) . . ?
N21B C26B H26B 119.0 . . ?
C25B C26B H26B 119.0 . . ?
C36B C31B C32B 113.1(6) . . ?
C36B C31B B1B 123.5(5) . . ?
C32B C31B B1B 123.0(5) . . ?
F32B C32B C33B 115.2(5) . . ?
F32B C32B C31B 120.8(5) . . ?
C33B C32B C31B 124.0(6) . . ?
C34B C33B F33B 119.5(5) . . ?
C34B C33B C32B 120.0(6) . . ?
F33B C33B C32B 120.4(6) . . ?
C33B C34B F34B 120.0(6) . . ?
C33B C34B C35B 119.7(6) . . ?
F34B C34B C35B 120.2(6) . . ?
C34B C35B F35B 117.2(5) . . ?
C34B C35B C36B 119.1(6) . . ?
F35B C35B C36B 123.7(6) . . ?
F36B C36B C31B 120.4(5) . . ?
F36B C36B C35B 115.6(5) . . ?
C31B C36B C35B 124.1(6) . . ?
C46B C41B C42B 112.9(5) . . ?
C46B C41B B1B 127.2(5) . . ?
C42B C41B B1B 119.8(5) . . ?
F42B C42B C43B 116.7(5) . . ?
F42B C42B C41B 118.8(5) . . ?
C43B C42B C41B 124.5(6) . . ?
F43B C43B C44B 120.0(5) . . ?
F43B C43B C42B 120.0(6) . . ?
C44B C43B C42B 120.1(6) . . ?
F44B C44B C43B 121.7(6) . . ?
F44B C44B C45B 119.7(6) . . ?
C43B C44B C45B 118.6(5) . . ?
F45B C45B C44B 119.2(6) . . ?
F45B C45B C46B 120.7(6) . . ?
C44B C45B C46B 120.1(6) . . ?
F46B C46B C45B 114.0(5) . . ?
F46B C46B C41B 122.2(5) . . ?
C45B C46B C41B 123.8(6) . . ?
C92B N91B C96B 114.4(5) . . ?
C92B N91B Nb2B 123.3(4) . . ?
C96B N91B Nb2B 122.2(4) . . ?
N91B C92B C93B 124.4(5) . . ?
N91B C92B H92B 117.8 . . ?
C93B C92B H92B 117.8 . . ?
C92B C93B C94B 119.7(5) . . ?
C92B C93B H93B 120.1 . . ?
C94B C93B H93B 120.1 . . ?
C95B C94B C93B 117.4(6) . . ?
C95B C94B H94B 121.3 . . ?
C93B C94B H94B 121.3 . . ?
C94B C95B C96B 120.0(6) . . ?
C94B C95B H95B 120.0 . . ?
C96B C95B H95B 120.0 . . ?
N91B C96B C95B 124.0(6) . . ?
N91B C96B H96B 118.0 . . ?
C95B C96B H96B 118.0 . . ?
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
Nb3X Cl7X 2.391(9) . ?
Nb3X N91X 2.39(3) . ?
Nb3X Cl8X 2.412(9) . ?
Nb3X Cl6X 2.425(11) . ?
Nb3X C14X 2.43(3) . ?
Nb3X C13X 2.43(3) . ?
Nb3X C12X 2.48(3) . ?
Nb3X C15X 2.50(4) . ?
Nb3X C11X 2.63(3) . ?
C11X C15X 1.34(4) . ?
C11X C12X 1.39(4) . ?
C11X B1X 1.67(5) . ?
C12X C13X 1.47(4) . ?
C13X C14X 1.39(4) . ?
C14X C15X 1.38(4) . ?
B1X C41X 1.68(4) . ?
B1X N21X 1.70(4) . ?
B1X C31X 1.72(4) . ?
N21X C22X 1.29(3) . ?
N21X C26X 1.40(4) . ?
C22X C23X 1.34(4) . ?
C23X C24X 1.48(5) . ?
C24X C25X 1.33(5) . ?
C25X C26X 1.25(5) . ?
C31X C32X 1.27(4) . ?
C31X C36X 1.38(5) . ?
C32X C33X 1.31(5) . ?
C32X F32X 1.40(4) . ?
C33X F33X 1.31(4) . ?
C33X C34X 1.50(6) . ?
C34X C35X 1.25(5) . ?
C34X F34X 1.44(5) . ?
C35X F35X 1.36(5) . ?
C35X C36X 1.39(5) . ?
C36X F36X 1.42(4) . ?
C41X C42X 1.41(4) . ?
C41X C46X 1.43(4) . ?
C42X C43X 1.34(5) . ?
C42X F42X 1.34(3) . ?
C43X C44X 1.36(5) . ?
C43X F43X 1.39(4) . ?
C44X F44X 1.30(4) . ?
C44X C45X 1.36(4) . ?
C45X C46X 1.39(4) . ?
C45X F45X 1.45(4) . ?
C46X F46X 1.36(3) . ?
N91X C92X 1.30(4) . ?
N91X C96X 1.39(4) . ?
C92X C93X 1.40(5) . ?
C93X C94X 1.37(6) . ?
C94X C95X 1.37(6) . ?
C95X C96X 1.39(5) . ?
Nb4Y N91Y 2.34(3) . ?
Nb4Y C14Y 2.38(3) . ?
Nb4Y Cl8Y 2.388(8) . ?
Nb4Y C13Y 2.41(3) . ?
Nb4Y Cl7Y 2.419(8) . ?
Nb4Y Cl6Y 2.423(9) . ?
Nb4Y C15Y 2.49(4) . ?
Nb4Y C12Y 2.50(3) . ?
Nb4Y C11Y 2.57(3) . ?
C11Y C15Y 1.32(5) . ?
C11Y C12Y 1.40(4) . ?
C11Y B1Y 1.68(5) . ?
C12Y C13Y 1.41(4) . ?
C13Y C14Y 1.28(4) . ?
C14Y C15Y 1.41(5) . ?
B1Y N21Y 1.64(4) . ?
B1Y C41Y 1.72(4) . ?
B1Y C31Y 1.73(4) . ?
N21Y C22Y 1.33(4) . ?
N21Y C26Y 1.43(4) . ?
C22Y C23Y 1.37(4) . ?
C23Y C24Y 1.47(5) . ?
C24Y C25Y 1.25(5) . ?
C25Y C26Y 1.33(5) . ?
C31Y C32Y 1.29(5) . ?
C31Y C36Y 1.37(5) . ?
C32Y C33Y 1.39(5) . ?
C32Y F32Y 1.41(4) . ?
C33Y C34Y 1.30(5) . ?
C33Y F33Y 1.30(4) . ?
C34Y F34Y 1.45(5) . ?
C34Y C35Y 1.53(5) . ?
C35Y C36Y 1.42(5) . ?
C36Y F36Y 1.38(4) . ?
C41Y C46Y 1.39(5) . ?
C41Y C42Y 1.50(4) . ?
C42Y F42Y 1.30(4) . ?
C42Y C43Y 1.30(5) . ?
C43Y F43Y 1.32(4) . ?
C43Y C44Y 1.36(6) . ?
C44Y F44Y 1.34(5) . ?
C44Y C45Y 1.42(5) . ?
C45Y C46Y 1.28(5) . ?
C45Y F45Y 1.39(4) . ?
C46Y F46Y 1.42(4) . ?
N91Y C92Y 1.34(4) . ?
N91Y C96Y 1.37(4) . ?
C92Y C93Y 1.34(5) . ?
C93Y C94Y 1.42(5) . ?
C94Y C95Y 1.40(6) . ?
C95Y C96Y 1.43(6) . ?
Nb1A N91A 2.391(5) . ?
Nb1A C14A 2.396(6) . ?
Nb1A Cl5A 2.4140(12) . ?
Nb1A Cl6A 2.419(2) . ?
Nb1A Cl8A 2.4209(15) . ?
Nb1A Cl7A 2.427(2) . ?
Nb1A C13A 2.427(5) . ?
Nb1A C15A 2.447(5) . ?
Nb1A C12A 2.489(5) . ?
Nb1A C11A 2.576(5) . ?
C11A C12A 1.423(7) . ?
C11A C15A 1.429(7) . ?
C11A B1A 1.665(8) . ?
C12A C13A 1.406(8) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.389(8) . ?
C13A H13A 0.9300 . ?
C14A C15A 1.406(8) . ?
C14A H14A 0.9300 . ?
C15A H15A 0.9300 . ?
B1A N21A 1.620(7) . ?
B1A C41A 1.653(8) . ?
B1A C31A 1.671(8) . ?
N21A C26A 1.357(7) . ?
N21A C22A 1.359(6) . ?
C22A C23A 1.371(8) . ?
C22A H22A 0.9300 . ?
C23A C24A 1.373(9) . ?
C23A H23A 0.9300 . ?
C24A C25A 1.383(9) . ?
C24A H24A 0.9300 . ?
C25A C26A 1.378(8) . ?
C25A H25A 0.9300 . ?
C26A H26A 0.9300 . ?
C31A C36A 1.399(8) . ?
C31A C32A 1.401(8) . ?
C32A F32A 1.350(7) . ?
C32A C33A 1.376(9) . ?
C33A F33A 1.356(7) . ?
C33A C34A 1.357(10) . ?
C34A F34A 1.364(7) . ?
C34A C35A 1.380(9) . ?
C35A F35A 1.306(7) . ?
C35A C36A 1.370(8) . ?
C36A F36A 1.357(6) . ?
C41A C46A 1.386(8) . ?
C41A C42A 1.395(7) . ?
C42A C43A 1.366(8) . ?
C42A F42A 1.368(6) . ?
C43A F43A 1.335(6) . ?
C43A C44A 1.382(8) . ?
C44A F44A 1.349(6) . ?
C44A C45A 1.366(8) . ?
C45A F45A 1.367(7) . ?
C45A C46A 1.382(8) . ?
C46A F46A 1.371(6) . ?
N91A C92A 1.352(6) . ?
N91A C96A 1.355(7) . ?
C92A C93A 1.364(8) . ?
C92A H92A 0.9300 . ?
C93A C94A 1.377(9) . ?
C93A H93A 0.9300 . ?
C94A C95A 1.355(9) . ?
C94A H94A 0.9300 . ?
C95A C96A 1.385(8) . ?
C95A H95A 0.9300 . ?
C96A H96A 0.9300 . ?
Nb2B N91B 2.388(5) . ?
Nb2B C14B 2.398(5) . ?
Nb2B Cl7B 2.4168(14) . ?
Nb2B Cl6B 2.4169(15) . ?
Nb2B Cl8B 2.4263(14) . ?
Nb2B Cl5B 2.4384(16) . ?
Nb2B C13B 2.440(6) . ?
Nb2B C15B 2.448(5) . ?
Nb2B C12B 2.493(5) . ?
Nb2B C11B 2.588(5) . ?
C11B C15B 1.424(7) . ?
C11B C12B 1.427(7) . ?
C11B B1B 1.648(8) . ?
C12B C13B 1.408(8) . ?
C12B H12B 0.9300 . ?
C13B C14B 1.390(8) . ?
C13B H13B 0.9300 . ?
C14B C15B 1.421(8) . ?
C14B H14B 0.9300 . ?
C15B H15B 0.9300 . ?
B1B N21B 1.644(7) . ?
B1B C41B 1.656(8) . ?
B1B C31B 1.657(9) . ?
N21B C26B 1.341(7) . ?
N21B C22B 1.344(6) . ?
C22B C23B 1.373(7) . ?
C22B H22B 0.9300 . ?
C23B C24B 1.385(9) . ?
C23B H23B 0.9300 . ?
C24B C25B 1.383(8) . ?
C24B H24B 0.9300 . ?
C25B C26B 1.356(8) . ?
C25B H25B 0.9300 . ?
C26B H26B 0.9300 . ?
C31B C36B 1.385(8) . ?
C31B C32B 1.402(8) . ?
C32B F32B 1.344(7) . ?
C32B C33B 1.369(8) . ?
C33B C34B 1.356(9) . ?
C33B F33B 1.360(7) . ?
C34B F34B 1.360(7) . ?
C34B C35B 1.368(9) . ?
C35B F35B 1.381(7) . ?
C35B C36B 1.390(8) . ?
C36B F36B 1.357(6) . ?
C41B C46B 1.392(8) . ?
C41B C42B 1.401(7) . ?
C42B F42B 1.346(6) . ?
C42B C43B 1.371(8) . ?
C43B F43B 1.354(7) . ?
C43B C44B 1.363(9) . ?
C44B F44B 1.350(6) . ?
C44B C45B 1.377(9) . ?
C45B F45B 1.365(7) . ?
C45B C46B 1.384(8) . ?
C46B F46B 1.352(6) . ?
N91B C92B 1.357(7) . ?
N91B C96B 1.362(7) . ?
C92B C93B 1.358(8) . ?
C92B H92B 0.9300 . ?
C93B C94B 1.390(8) . ?
C93B H93B 0.9300 . ?
C94B C95B 1.364(8) . ?
C94B H94B 0.9300 . ?
C95B C96B 1.372(8) . ?
C95B H95B 0.9300 . ?
C96B H96B 0.9300 . ?
