#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:35:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179852 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/48/7014866.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_7014866
loop_
_publ_author_name
'Zhang, Furen'
'Song, Haibin'
'Zi, Guofu'
_publ_section_title
;
 Synthesis and catalytic activity of group 5 metal amides with chiral
 biaryldiamine-based ligands.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1547
_journal_page_last               1566
_journal_paper_doi               10.1039/c0dt01229g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C40 H52 N5 Nb O2'
_chemical_formula_sum            'C40 H52 N5 Nb O2'
_chemical_formula_weight         727.78
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                98.091(3)
_cell_angle_beta                 103.416(4)
_cell_angle_gamma                90.473(4)
_cell_formula_units_Z            2
_cell_length_a                   9.757(2)
_cell_length_b                   12.302(3)
_cell_length_c                   15.936(3)
_cell_measurement_reflns_used    7593
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      31.3
_cell_measurement_theta_min      1.7
_cell_volume                     1840.4(7)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31741
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.368
_exptl_absorpt_correction_T_max  0.9301
_exptl_absorpt_correction_T_min  0.9104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.0221(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         8743
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0419P)²+0.0316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0827
_reflns_number_gt                7881
_reflns_number_total             8743
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01229G.TXT
_cod_data_source_block           compound8
_cod_original_cell_volume        1840.3(6)
_cod_database_code               7014866
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
Nb1 Nb 0.190841(15) 0.993758(12) 0.298012(9) 0.01340(6) Uani 1 1 d . . .
O1 O 0.27870(12) 0.86086(9) 0.36827(7) 0.0173(2) Uani 1 1 d . . .
O2 O -0.01205(11) 0.94864(9) 0.30195(7) 0.0155(2) Uani 1 1 d . . .
N1 N 0.17357(15) 0.81640(11) 0.23103(9) 0.0155(3) Uani 1 1 d . . .
N2 N -0.20732(15) 0.83573(11) 0.23203(9) 0.0163(3) Uani 1 1 d . . .
N3 N 0.38752(14) 1.01873(12) 0.28557(9) 0.0176(3) Uani 1 1 d . . .
N4 N 0.22226(15) 1.08689(11) 0.41182(9) 0.0170(3) Uani 1 1 d . . .
N5 N 0.12519(14) 1.07888(11) 0.20129(9) 0.0161(3) Uani 1 1 d . . .
C1 C -0.02292(18) 0.68661(13) 0.15244(11) 0.0172(3) Uani 1 1 d . . .
C2 C 0.09647(17) 0.75184(13) 0.15396(10) 0.0154(3) Uani 1 1 d . . .
C3 C 0.13320(18) 0.76441(14) 0.07595(11) 0.0184(4) Uani 1 1 d . . .
H3 H 0.2135 0.8094 0.0772 0.022 Uiso 1 1 calc R . .
C4 C 0.05373(19) 0.71198(14) -0.00267(11) 0.0209(4) Uani 1 1 d . . .
H4 H 0.0805 0.7196 -0.0553 0.025 Uiso 1 1 calc R . .
C5 C -0.06496(19) 0.64823(14) -0.00498(11) 0.0219(4) Uani 1 1 d . . .
H5 H -0.1195 0.6124 -0.0594 0.026 Uiso 1 1 calc R . .
C6 C -0.10532(18) 0.63596(14) 0.07133(11) 0.0198(4) Uani 1 1 d . . .
C7 C -0.2402(2) 0.57147(16) 0.06501(13) 0.0287(4) Uani 1 1 d . . .
H7A H -0.2227 0.5181 0.1061 0.043 Uiso 1 1 calc R . .
H7B H -0.2740 0.5326 0.0055 0.043 Uiso 1 1 calc R . .
H7C H -0.3116 0.6218 0.0793 0.043 Uiso 1 1 calc R . .
C8 C -0.06887(17) 0.66804(13) 0.23341(11) 0.0163(3) Uani 1 1 d . . .
C9 C -0.15447(17) 0.74369(13) 0.27033(10) 0.0158(3) Uani 1 1 d . . .
C10 C -0.20780(18) 0.71724(14) 0.33989(11) 0.0202(4) Uani 1 1 d . . .
H10 H -0.2651 0.7675 0.3655 0.024 Uiso 1 1 calc R . .
C11 C -0.1781(2) 0.61932(15) 0.37154(12) 0.0240(4) Uani 1 1 d . . .
H11 H -0.2140 0.6030 0.4191 0.029 Uiso 1 1 calc R . .
C12 C -0.0964(2) 0.54483(14) 0.33430(12) 0.0242(4) Uani 1 1 d . . .
H12 H -0.0774 0.4771 0.3560 0.029 Uiso 1 1 calc R . .
C13 C -0.04147(19) 0.56805(14) 0.26497(11) 0.0203(4) Uani 1 1 d . . .
C14 C 0.0405(2) 0.48155(14) 0.22335(12) 0.0263(4) Uani 1 1 d . . .
H14A H 0.0803 0.4326 0.2655 0.039 Uiso 1 1 calc R . .
H14B H 0.1170 0.5171 0.2053 0.039 Uiso 1 1 calc R . .
H14C H -0.0225 0.4387 0.1722 0.039 Uiso 1 1 calc R . .
C15 C 0.24794(17) 0.78389(13) 0.30219(11) 0.0161(3) Uani 1 1 d . . .
C16 C 0.30985(18) 0.67503(14) 0.31283(11) 0.0172(3) Uani 1 1 d . . .
C17 C 0.29292(18) 0.62432(14) 0.38370(11) 0.0201(4) Uani 1 1 d . . .
C18 C 0.35969(19) 0.52625(14) 0.39638(12) 0.0224(4) Uani 1 1 d . . .
H18 H 0.3466 0.4901 0.4430 0.027 Uiso 1 1 calc R . .
C19 C 0.44442(19) 0.47951(14) 0.34361(12) 0.0231(4) Uani 1 1 d . . .
C20 C 0.46232(19) 0.53334(15) 0.27590(12) 0.0231(4) Uani 1 1 d . . .
H20 H 0.5209 0.5026 0.2395 0.028 Uiso 1 1 calc R . .
C21 C 0.39749(18) 0.63086(14) 0.25954(11) 0.0202(4) Uani 1 1 d . . .
C22 C 0.2099(2) 0.67503(15) 0.44693(12) 0.0243(4) Uani 1 1 d . . .
H22A H 0.2682 0.7328 0.4890 0.036 Uiso 1 1 calc R . .
H22B H 0.1821 0.6184 0.4780 0.036 Uiso 1 1 calc R . .
H22C H 0.1253 0.7069 0.4149 0.036 Uiso 1 1 calc R . .
C23 C 0.5199(2) 0.37525(15) 0.35970(14) 0.0307(5) Uani 1 1 d . . .
H23A H 0.5184 0.3596 0.4181 0.046 Uiso 1 1 calc R . .
H23B H 0.6178 0.3842 0.3554 0.046 Uiso 1 1 calc R . .
H23C H 0.4725 0.3142 0.3160 0.046 Uiso 1 1 calc R . .
C24 C 0.4336(2) 0.68746(16) 0.18869(12) 0.0274(4) Uani 1 1 d . . .
H24A H 0.5321 0.6753 0.1869 0.041 Uiso 1 1 calc R . .
H24B H 0.4204 0.7665 0.2010 0.041 Uiso 1 1 calc R . .
H24C H 0.3718 0.6573 0.1323 0.041 Uiso 1 1 calc R . .
C25 C -0.13732(17) 0.92805(13) 0.24791(10) 0.0148(3) Uani 1 1 d . . .
C26 C -0.20393(16) 1.02124(13) 0.20361(10) 0.0149(3) Uani 1 1 d . . .
C27 C -0.27538(17) 1.00265(14) 0.11472(11) 0.0167(3) Uani 1 1 d . . .
C28 C -0.33520(18) 1.09018(15) 0.07508(11) 0.0196(4) Uani 1 1 d . . .
H28 H -0.3826 1.0770 0.0151 0.023 Uiso 1 1 calc R . .
C29 C -0.32834(18) 1.19639(14) 0.11980(12) 0.0201(4) Uani 1 1 d . . .
C30 C -0.25705(18) 1.21314(14) 0.20696(12) 0.0201(4) Uani 1 1 d . . .
H30 H -0.2495 1.2853 0.2384 0.024 Uiso 1 1 calc R . .
C31 C -0.19618(17) 1.12837(14) 0.25008(11) 0.0167(3) Uani 1 1 d . . .
C32 C -0.28956(19) 0.89106(14) 0.05947(11) 0.0219(4) Uani 1 1 d . . .
H32A H -0.3547 0.8433 0.0777 0.033 Uiso 1 1 calc R . .
H32B H -0.1970 0.8585 0.0668 0.033 Uiso 1 1 calc R . .
H32C H -0.3263 0.8989 -0.0020 0.033 Uiso 1 1 calc R . .
C33 C -0.3996(2) 1.28902(15) 0.07655(13) 0.0293(4) Uani 1 1 d . . .
H33A H -0.5010 1.2839 0.0737 0.044 Uiso 1 1 calc R . .
H33B H -0.3849 1.2839 0.0174 0.044 Uiso 1 1 calc R . .
H33C H -0.3595 1.3595 0.1104 0.044 Uiso 1 1 calc R . .
C34 C -0.12834(18) 1.15593(14) 0.34595(11) 0.0216(4) Uani 1 1 d . . .
H34A H -0.0263 1.1673 0.3541 0.032 Uiso 1 1 calc R . .
H34B H -0.1472 1.0953 0.3761 0.032 Uiso 1 1 calc R . .
H34C H -0.1674 1.2232 0.3701 0.032 Uiso 1 1 calc R . .
C35 C 0.51403(19) 1.00115(17) 0.35245(13) 0.0290(4) Uani 1 1 d . . .
H35A H 0.5585 0.9344 0.3325 0.043 Uiso 1 1 calc R . .
H35B H 0.4871 0.9930 0.4069 0.043 Uiso 1 1 calc R . .
H35C H 0.5807 1.0643 0.3626 0.043 Uiso 1 1 calc R . .
C36 C 0.43180(19) 1.03689(17) 0.20673(12) 0.0278(4) Uani 1 1 d . . .
H36A H 0.4924 1.1039 0.2192 0.042 Uiso 1 1 calc R . .
H36B H 0.3485 1.0448 0.1603 0.042 Uiso 1 1 calc R . .
H36C H 0.4842 0.9741 0.1879 0.042 Uiso 1 1 calc R . .
C37 C 0.16168(19) 1.05173(15) 0.47991(11) 0.0226(4) Uani 1 1 d . . .
H37A H 0.2376 1.0339 0.5275 0.034 Uiso 1 1 calc R . .
H37B H 0.0992 0.9866 0.4555 0.034 Uiso 1 1 calc R . .
H37C H 0.1077 1.1111 0.5024 0.034 Uiso 1 1 calc R . .
C38 C 0.3224(2) 1.18017(16) 0.44681(12) 0.0285(4) Uani 1 1 d . . .
H38A H 0.2718 1.2449 0.4640 0.043 Uiso 1 1 calc R . .
H38B H 0.3710 1.1955 0.4021 0.043 Uiso 1 1 calc R . .
H38C H 0.3917 1.1627 0.4978 0.043 Uiso 1 1 calc R . .
C39 C 0.1532(2) 1.19713(15) 0.21245(13) 0.0328(5) Uani 1 1 d . . .
H39A H 0.2105 1.2139 0.1725 0.049 Uiso 1 1 calc R . .
H39B H 0.2042 1.2229 0.2727 0.049 Uiso 1 1 calc R . .
H39C H 0.0637 1.2341 0.1996 0.049 Uiso 1 1 calc R . .
C40 C 0.05799(18) 1.03664(15) 0.11075(11) 0.0199(4) Uani 1 1 d . . .
H40A H -0.0260 1.0781 0.0914 0.030 Uiso 1 1 calc R . .
H40B H 0.0305 0.9588 0.1059 0.030 Uiso 1 1 calc R . .
H40C H 0.1243 1.0446 0.0741 0.030 Uiso 1 1 calc R . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
N4 Nb1 N5 111.67(6) . . ?
N4 Nb1 N3 94.07(6) . . ?
N5 Nb1 N3 88.03(6) . . ?
N4 Nb1 O2 92.10(5) . . ?
N5 Nb1 O2 93.15(5) . . ?
N3 Nb1 O2 172.80(5) . . ?
N4 Nb1 O1 87.15(5) . . ?
N5 Nb1 O1 160.34(5) . . ?
N3 Nb1 O1 84.85(5) . . ?
O2 Nb1 O1 91.76(4) . . ?
N4 Nb1 N1 143.82(5) . . ?
N5 Nb1 N1 103.87(6) . . ?
N3 Nb1 N1 93.70(5) . . ?
O2 Nb1 N1 79.12(5) . . ?
O1 Nb1 N1 58.48(5) . . ?
N4 Nb1 C15 115.70(5) . . ?
N5 Nb1 C15 132.62(5) . . ?
N3 Nb1 C15 87.59(5) . . ?
O2 Nb1 C15 86.39(5) . . ?
O1 Nb1 C15 28.90(5) . . ?
N1 Nb1 C15 29.66(5) . . ?
C15 O1 Nb1 96.30(10) . . ?
C25 O2 Nb1 138.72(10) . . ?
C15 N1 C2 128.62(14) . . ?
C15 N1 Nb1 91.24(10) . . ?
C2 N1 Nb1 139.00(11) . . ?
C25 N2 C9 122.20(14) . . ?
C36 N3 C35 108.24(14) . . ?
C36 N3 Nb1 127.48(11) . . ?
C35 N3 Nb1 123.43(11) . . ?
C38 N4 C37 111.16(14) . . ?
C38 N4 Nb1 128.43(11) . . ?
C37 N4 Nb1 119.32(11) . . ?
C39 N5 C40 110.85(14) . . ?
C39 N5 Nb1 121.32(11) . . ?
C40 N5 Nb1 127.58(11) . . ?
C2 C1 C6 118.85(15) . . ?
C2 C1 C8 123.32(15) . . ?
C6 C1 C8 117.83(15) . . ?
C3 C2 C1 120.01(15) . . ?
C3 C2 N1 117.46(15) . . ?
C1 C2 N1 122.14(14) . . ?
C4 C3 C2 120.46(16) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.00(16) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.74(16) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 119.91(16) . . ?
C5 C6 C7 118.76(16) . . ?
C1 C6 C7 121.30(15) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C8 C9 119.93(15) . . ?
C13 C8 C1 118.92(14) . . ?
C9 C8 C1 120.62(14) . . ?
C10 C9 N2 117.73(15) . . ?
C10 C9 C8 118.71(15) . . ?
N2 C9 C8 122.76(14) . . ?
C11 C10 C9 120.90(16) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 120.19(16) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 120.65(16) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C8 119.60(16) . . ?
C12 C13 C14 118.64(16) . . ?
C8 C13 C14 121.70(15) . . ?
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 . . ?
O1 C15 N1 113.70(15) . . ?
O1 C15 C16 117.72(14) . . ?
N1 C15 C16 128.32(15) . . ?
O1 C15 Nb1 54.79(8) . . ?
N1 C15 Nb1 59.11(9) . . ?
C16 C15 Nb1 168.31(12) . . ?
C21 C16 C17 120.61(16) . . ?
C21 C16 C15 120.25(15) . . ?
C17 C16 C15 118.69(15) . . ?
C18 C17 C16 118.08(16) . . ?
C18 C17 C22 119.98(16) . . ?
C16 C17 C22 121.91(15) . . ?
C19 C18 C17 122.48(17) . . ?
C19 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C18 C19 C20 117.97(16) . . ?
C18 C19 C23 122.02(17) . . ?
C20 C19 C23 119.98(17) . . ?
C19 C20 C21 122.19(17) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
C20 C21 C16 118.60(16) . . ?
C20 C21 C24 117.76(16) . . ?
C16 C21 C24 123.50(16) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 O2 125.02(15) . . ?
N2 C25 C26 117.83(14) . . ?
O2 C25 C26 117.12(14) . . ?
C31 C26 C27 118.97(15) . . ?
C31 C26 C25 120.63(14) . . ?
C27 C26 C25 120.39(14) . . ?
C28 C27 C26 119.33(16) . . ?
C28 C27 C32 117.70(15) . . ?
C26 C27 C32 122.97(15) . . ?
C27 C28 C29 122.50(16) . . ?
C27 C28 H28 118.8 . . ?
C29 C28 H28 118.8 . . ?
C30 C29 C28 117.32(16) . . ?
C30 C29 C33 121.09(16) . . ?
C28 C29 C33 121.55(17) . . ?
C29 C30 C31 122.59(16) . . ?
C29 C30 H30 118.7 . . ?
C31 C30 H30 118.7 . . ?
C30 C31 C26 119.27(16) . . ?
C30 C31 C34 117.54(15) . . ?
C26 C31 C34 123.16(15) . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C35 H35A 109.5 . . ?
N3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N3 C36 H36A 109.5 . . ?
N3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C37 H37A 109.5 . . ?
N4 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N4 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N4 C38 H38A 109.5 . . ?
N4 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N4 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N5 C39 H39A 109.5 . . ?
N5 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N5 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N5 C40 H40A 109.5 . . ?
N5 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N5 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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 N4 1.9614(14) . ?
Nb1 N5 1.9723(14) . ?
Nb1 N3 2.0000(14) . ?
Nb1 O2 2.0688(12) . ?
Nb1 O1 2.1804(12) . ?
Nb1 N1 2.2766(14) . ?
Nb1 C15 2.6524(17) . ?
O1 C15 1.2898(19) . ?
O2 C25 1.321(2) . ?
N1 C15 1.313(2) . ?
N1 C2 1.411(2) . ?
N2 C25 1.283(2) . ?
N2 C9 1.407(2) . ?
N3 C36 1.464(2) . ?
N3 C35 1.471(2) . ?
N4 C38 1.460(2) . ?
N4 C37 1.463(2) . ?
N5 C39 1.456(2) . ?
N5 C40 1.458(2) . ?
C1 C2 1.403(2) . ?
C1 C6 1.410(2) . ?
C1 C8 1.506(2) . ?
C2 C3 1.399(2) . ?
C3 C4 1.378(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.507(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C13 1.398(2) . ?
C8 C9 1.413(2) . ?
C9 C10 1.404(2) . ?
C10 C11 1.378(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.397(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.508(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.489(2) . ?
C16 C21 1.401(2) . ?
C16 C17 1.405(2) . ?
C17 C18 1.393(2) . ?
C17 C22 1.507(2) . ?
C18 C19 1.384(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(2) . ?
C19 C23 1.508(2) . ?
C20 C21 1.390(2) . ?
C20 H20 0.9500 . ?
C21 C24 1.512(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.504(2) . ?
C26 C31 1.410(2) . ?
C26 C27 1.412(2) . ?
C27 C28 1.389(2) . ?
C27 C32 1.510(2) . ?
C28 C29 1.391(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(2) . ?
C29 C33 1.506(2) . ?
C30 C31 1.391(2) . ?
C30 H30 0.9500 . ?
C31 C34 1.506(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
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
N4 Nb1 O1 C15 171.31(10) . . . . ?
N5 Nb1 O1 C15 -25.13(19) . . . . ?
N3 Nb1 O1 C15 -94.34(10) . . . . ?
O2 Nb1 O1 C15 79.29(10) . . . . ?
N1 Nb1 O1 C15 3.21(9) . . . . ?
N4 Nb1 O2 C25 142.99(16) . . . . ?
N5 Nb1 O2 C25 31.15(16) . . . . ?
N3 Nb1 O2 C25 -68.0(4) . . . . ?
O1 Nb1 O2 C25 -129.80(15) . . . . ?
N1 Nb1 O2 C25 -72.38(16) . . . . ?
C15 Nb1 O2 C25 -101.38(16) . . . . ?
N4 Nb1 N1 C15 -23.54(14) . . . . ?
N5 Nb1 N1 C15 167.40(9) . . . . ?
N3 Nb1 N1 C15 78.52(10) . . . . ?
O2 Nb1 N1 C15 -102.02(10) . . . . ?
O1 Nb1 N1 C15 -3.13(9) . . . . ?
N4 Nb1 N1 C2 144.04(15) . . . . ?
N5 Nb1 N1 C2 -25.02(17) . . . . ?
N3 Nb1 N1 C2 -113.90(16) . . . . ?
O2 Nb1 N1 C2 65.56(16) . . . . ?
O1 Nb1 N1 C2 164.45(18) . . . . ?
C15 Nb1 N1 C2 167.6(2) . . . . ?
N4 Nb1 N3 C36 -139.07(15) . . . . ?
N5 Nb1 N3 C36 -27.48(15) . . . . ?
O2 Nb1 N3 C36 72.0(4) . . . . ?
O1 Nb1 N3 C36 134.17(15) . . . . ?
N1 Nb1 N3 C36 76.29(15) . . . . ?
C15 Nb1 N3 C36 105.33(15) . . . . ?
N4 Nb1 N3 C35 52.77(15) . . . . ?
N5 Nb1 N3 C35 164.36(15) . . . . ?
O2 Nb1 N3 C35 -96.1(4) . . . . ?
O1 Nb1 N3 C35 -33.99(14) . . . . ?
N1 Nb1 N3 C35 -91.86(15) . . . . ?
C15 Nb1 N3 C35 -62.83(15) . . . . ?
N5 Nb1 N4 C38 -62.33(16) . . . . ?
N3 Nb1 N4 C38 27.16(15) . . . . ?
O2 Nb1 N4 C38 -156.55(15) . . . . ?
O1 Nb1 N4 C38 111.79(15) . . . . ?
N1 Nb1 N4 C38 129.11(14) . . . . ?
C15 Nb1 N4 C38 116.44(15) . . . . ?
N5 Nb1 N4 C37 130.77(12) . . . . ?
N3 Nb1 N4 C37 -139.74(13) . . . . ?
O2 Nb1 N4 C37 36.54(13) . . . . ?
O1 Nb1 N4 C37 -55.11(12) . . . . ?
N1 Nb1 N4 C37 -37.80(17) . . . . ?
C15 Nb1 N4 C37 -50.47(14) . . . . ?
N4 Nb1 N5 C39 23.00(15) . . . . ?
N3 Nb1 N5 C39 -70.59(14) . . . . ?
O2 Nb1 N5 C39 116.52(14) . . . . ?
O1 Nb1 N5 C39 -139.29(16) . . . . ?
N1 Nb1 N5 C39 -163.92(14) . . . . ?
C15 Nb1 N5 C39 -155.49(13) . . . . ?
N4 Nb1 N5 C40 -163.32(13) . . . . ?
N3 Nb1 N5 C40 103.08(14) . . . . ?
O2 Nb1 N5 C40 -69.80(14) . . . . ?
O1 Nb1 N5 C40 34.4(2) . . . . ?
N1 Nb1 N5 C40 9.75(14) . . . . ?
C15 Nb1 N5 C40 18.19(17) . . . . ?
C6 C1 C2 C3 -1.0(2) . . . . ?
C8 C1 C2 C3 179.42(15) . . . . ?
C6 C1 C2 N1 171.65(15) . . . . ?
C8 C1 C2 N1 -8.0(2) . . . . ?
C15 N1 C2 C3 -121.34(18) . . . . ?
Nb1 N1 C2 C3 74.6(2) . . . . ?
C15 N1 C2 C1 65.9(2) . . . . ?
Nb1 N1 C2 C1 -98.15(19) . . . . ?
C1 C2 C3 C4 -0.8(2) . . . . ?
N1 C2 C3 C4 -173.73(15) . . . . ?
C2 C3 C4 C5 1.4(3) . . . . ?
C3 C4 C5 C6 -0.2(3) . . . . ?
C4 C5 C6 C1 -1.6(3) . . . . ?
C4 C5 C6 C7 176.28(16) . . . . ?
C2 C1 C6 C5 2.1(2) . . . . ?
C8 C1 C6 C5 -178.23(15) . . . . ?
C2 C1 C6 C7 -175.69(16) . . . . ?
C8 C1 C6 C7 4.0(2) . . . . ?
C2 C1 C8 C13 -103.00(19) . . . . ?
C6 C1 C8 C13 77.4(2) . . . . ?
C2 C1 C8 C9 85.4(2) . . . . ?
C6 C1 C8 C9 -94.27(19) . . . . ?
C25 N2 C9 C10 102.91(18) . . . . ?
C25 N2 C9 C8 -87.5(2) . . . . ?
C13 C8 C9 C10 1.4(2) . . . . ?
C1 C8 C9 C10 173.00(15) . . . . ?
C13 C8 C9 N2 -168.04(15) . . . . ?
C1 C8 C9 N2 3.5(2) . . . . ?
N2 C9 C10 C11 169.72(16) . . . . ?
C8 C9 C10 C11 -0.3(3) . . . . ?
C9 C10 C11 C12 -0.8(3) . . . . ?
C10 C11 C12 C13 0.8(3) . . . . ?
C11 C12 C13 C8 0.4(3) . . . . ?
C11 C12 C13 C14 -176.73(17) . . . . ?
C9 C8 C13 C12 -1.5(3) . . . . ?
C1 C8 C13 C12 -173.19(16) . . . . ?
C9 C8 C13 C14 175.53(16) . . . . ?
C1 C8 C13 C14 3.8(3) . . . . ?
Nb1 O1 C15 N1 -5.18(14) . . . . ?
Nb1 O1 C15 C16 169.46(12) . . . . ?
C2 N1 C15 O1 -164.66(15) . . . . ?
Nb1 N1 C15 O1 4.93(14) . . . . ?
C2 N1 C15 C16 21.4(3) . . . . ?
Nb1 N1 C15 C16 -169.02(16) . . . . ?
C2 N1 C15 Nb1 -169.60(18) . . . . ?
N4 Nb1 C15 O1 -9.64(11) . . . . ?
N5 Nb1 C15 O1 168.80(9) . . . . ?
N3 Nb1 C15 O1 83.72(10) . . . . ?
O2 Nb1 C15 O1 -100.24(9) . . . . ?
N1 Nb1 C15 O1 -174.47(15) . . . . ?
N4 Nb1 C15 N1 164.83(9) . . . . ?
N5 Nb1 C15 N1 -16.73(13) . . . . ?
N3 Nb1 C15 N1 -101.81(10) . . . . ?
O2 Nb1 C15 N1 74.23(10) . . . . ?
O1 Nb1 C15 N1 174.47(15) . . . . ?
N4 Nb1 C15 C16 -62.7(6) . . . . ?
N5 Nb1 C15 C16 115.7(6) . . . . ?
N3 Nb1 C15 C16 30.6(6) . . . . ?
O2 Nb1 C15 C16 -153.3(6) . . . . ?
O1 Nb1 C15 C16 -53.1(5) . . . . ?
N1 Nb1 C15 C16 132.4(6) . . . . ?
O1 C15 C16 C21 -119.97(18) . . . . ?
N1 C15 C16 C21 53.8(3) . . . . ?
Nb1 C15 C16 C21 -72.4(6) . . . . ?
O1 C15 C16 C17 52.3(2) . . . . ?
N1 C15 C16 C17 -133.93(18) . . . . ?
Nb1 C15 C16 C17 99.9(6) . . . . ?
C21 C16 C17 C18 -3.3(3) . . . . ?
C15 C16 C17 C18 -175.59(16) . . . . ?
C21 C16 C17 C22 174.49(17) . . . . ?
C15 C16 C17 C22 2.2(3) . . . . ?
C16 C17 C18 C19 1.9(3) . . . . ?
C22 C17 C18 C19 -175.91(18) . . . . ?
C17 C18 C19 C20 0.0(3) . . . . ?
C17 C18 C19 C23 178.00(17) . . . . ?
C18 C19 C20 C21 -0.5(3) . . . . ?
C23 C19 C20 C21 -178.62(17) . . . . ?
C19 C20 C21 C16 -0.8(3) . . . . ?
C19 C20 C21 C24 175.11(17) . . . . ?
C17 C16 C21 C20 2.8(3) . . . . ?
C15 C16 C21 C20 174.94(16) . . . . ?
C17 C16 C21 C24 -172.90(17) . . . . ?
C15 C16 C21 C24 -0.7(3) . . . . ?
C9 N2 C25 O2 -1.5(2) . . . . ?
C9 N2 C25 C26 -179.85(14) . . . . ?
Nb1 O2 C25 N2 118.48(17) . . . . ?
Nb1 O2 C25 C26 -63.2(2) . . . . ?
N2 C25 C26 C31 137.19(16) . . . . ?
O2 C25 C26 C31 -41.3(2) . . . . ?
N2 C25 C26 C27 -42.7(2) . . . . ?
O2 C25 C26 C27 138.78(15) . . . . ?
C31 C26 C27 C28 0.5(2) . . . . ?
C25 C26 C27 C28 -179.55(14) . . . . ?
C31 C26 C27 C32 -179.93(15) . . . . ?
C25 C26 C27 C32 0.0(2) . . . . ?
C26 C27 C28 C29 -0.4(2) . . . . ?
C32 C27 C28 C29 -179.96(15) . . . . ?
C27 C28 C29 C30 0.7(2) . . . . ?
C27 C28 C29 C33 -177.17(16) . . . . ?
C28 C29 C30 C31 -1.2(2) . . . . ?
C33 C29 C30 C31 176.67(16) . . . . ?
C29 C30 C31 C26 1.4(2) . . . . ?
C29 C30 C31 C34 -176.82(15) . . . . ?
C27 C26 C31 C30 -1.0(2) . . . . ?
C25 C26 C31 C30 179.07(14) . . . . ?
C27 C26 C31 C34 177.11(15) . . . . ?
C25 C26 C31 C34 -2.8(2) . . . . ?
