#------------------------------------------------------------------------------
#$Date: 2020-10-10 04:31:56 +0300 (Sat, 10 Oct 2020) $
#$Revision: 258285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/93/1559328.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_1559328
loop_
_publ_author_name
'Fostvedt, Jade I.'
'Grant, Lauren N.'
'Kriegel, Benjamin M.'
'Obenhuber, Andreas H.'
'Lohrey, Trevor D.'
'Bergman, Robert G.'
'Arnold, John'
_publ_section_title
;
 1,2-Addition and cycloaddition reactions of niobium bis(imido) and oxo
 imido complexes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC03489D
_journal_year                    2020
_chemical_formula_moiety         'C51 H69 N4 Nb O'
_chemical_formula_sum            'C51 H69 N4 Nb O'
_chemical_formula_weight         847.01
_chemical_melting_point          423
_chemical_name_common            (BDI)Nb(NAr)(N(tBu)C(CPh2)O)
_chemical_name_systematic
(N-tert-butylamino-2,2-diphenylethenolato-N,O)-(2,6-diisopropylphenyl)imino-(tert-butyl)imino-(N,N?-bis(2,6-diisopropylphenyl)-3,5-dimethyl-B-diketiminato)-niobium(V)
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-05-14
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-05-15 deposited with the CCDC.	2020-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.813(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.1485(11)
_cell_length_b                   15.8759(7)
_cell_length_c                   24.2007(11)
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      2.18
_cell_volume                     9081.5(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            123296
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.441
_diffrn_reflns_theta_min         1.544
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.306
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0864 before and 0.0475 after correction.
The Ratio of minimum to maximum transmission is 0.9538.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_description       block
_exptl_crystal_F_000             3616
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: n-hexane'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.385
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1059
_refine_ls_number_reflns         16641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0584P)²+6.4150P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1145
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12840
_reflns_number_total             16641
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc03489d2.cif
_cod_data_source_block           bmkxr74
_cod_database_code               1559328
_shelx_shelxl_version_number     2018/3
_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_max   0.953
_shelx_estimated_absorpt_t_min   0.941
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C27(H27), C75(H75), C63(H63), C24(H24), C12(H12), C78(H78), C66(H66), C15(H15)
2.b Aromatic/amide H refined with riding coordinates:
 C53(H53), C2(H2), C61(H61), C92(H92), C51(H51), C93(H93), C60(H60), C10(H10),
 C72(H72), C9(H9), C41(H41), C20(H20), C73(H73), C102(H102), C59(H59), C8(H8),
 C21(H21), C22(H22), C71(H71), C42(H42), C100(H100), C96(H96), C95(H95),
 C94(H94), C49(H49), C50(H50), C43(H43), C101(H101), C98(H98), C99(H99),
 C45(H45), C48(H48), C47(H47), C44(H44)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C),
 C87(H87A,H87B,H87C), C25(H25A,H25B,H25C), C36(H36A,H36B,H36C), C88(H88A,H88B,
 H88C), C83(H83A,H83B,H83C), C37(H37A,H37B,H37C), C77(H77A,H77B,H77C), C28(H28A,
 H28B,H28C), C29(H29A,H29B,H29C), C35(H35A,H35B,H35C), C33(H33A,H33B,H33C),
 C84(H84A,H84B,H84C), C86(H86A,H86B,H86C), C79(H79A,H79B,H79C), C82(H82A,H82B,
 H82C), C32(H32A,H32B,H32C), C13(H13A,H13B,H13C), C65(H65A,H65B,H65C), C67(H67A,
 H67B,H67C), C26(H26A,H26B,H26C), C76(H76A,H76B,H76C), C68(H68A,H68B,H68C),
 C64(H64A,H64B,H64C), C80(H80A,H80B,H80C), C31(H31A,H31B,H31C), C17(H17A,H17B,
 H17C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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 0.36651(2) 0.18728(2) 0.64439(2) 0.01209(7) Uani 1 1 d . . . . .
Nb2 Nb 0.86850(2) 0.18881(2) 0.65073(2) 0.01179(7) Uani 1 1 d . . . . .
O1 O 0.31057(6) 0.18031(10) 0.56618(6) 0.0190(3) Uani 1 1 d . . . . .
O2 O 0.81171(6) 0.17834(10) 0.57336(6) 0.0193(3) Uani 1 1 d . . . . .
N2 N 0.28892(7) 0.24026(10) 0.66173(7) 0.0136(4) Uani 1 1 d . . . . .
N6 N 0.79093(7) 0.24024(11) 0.66920(7) 0.0138(4) Uani 1 1 d . . . . .
N5 N 0.90855(7) 0.30620(10) 0.67712(7) 0.0133(4) Uani 1 1 d . . . . .
N8 N 0.90177(7) 0.13730(11) 0.58776(7) 0.0152(4) Uani 1 1 d . . . . .
N4 N 0.39882(7) 0.13112(11) 0.58228(7) 0.0156(4) Uani 1 1 d . . . . .
N1 N 0.40639(7) 0.30443(11) 0.66992(7) 0.0137(4) Uani 1 1 d . . . . .
N7 N 0.88607(7) 0.12735(11) 0.71297(7) 0.0154(4) Uani 1 1 d . . . . .
N3 N 0.38319(7) 0.12704(11) 0.70753(7) 0.0162(4) Uani 1 1 d . . . . .
C54 C 0.79540(9) 0.28508(13) 0.71638(9) 0.0146(4) Uani 1 1 d . . . . .
C52 C 0.89273(9) 0.34913(13) 0.71920(9) 0.0150(4) Uani 1 1 d . . . . .
C58 C 1.00856(9) 0.29962(14) 0.66803(9) 0.0167(5) Uani 1 1 d . . . . .
C6 C 0.45497(9) 0.33333(13) 0.64846(9) 0.0146(4) Uani 1 1 d . . . . .
C3 C 0.29284(9) 0.28699(13) 0.70792(9) 0.0156(4) Uani 1 1 d . . . . .
C53 C 0.84509(9) 0.32999(13) 0.74132(9) 0.0164(5) Uani 1 1 d . . . . .
H53 H 0.846123 0.349976 0.778516 0.020 Uiso 1 1 calc R . . . .
C2 C 0.34313(9) 0.32970(14) 0.73404(9) 0.0171(5) Uani 1 1 d . . . . .
H2 H 0.343547 0.350383 0.770963 0.021 Uiso 1 1 calc R . . . .
C7 C 0.50942(9) 0.30387(14) 0.67333(9) 0.0173(5) Uani 1 1 d . . . . .
C1 C 0.39179(9) 0.34562(13) 0.71346(9) 0.0155(4) Uani 1 1 d . . . . .
C57 C 0.95467(9) 0.33737(13) 0.65244(9) 0.0148(4) Uani 1 1 d . . . . .
C61 C 0.98979(9) 0.42929(14) 0.58817(9) 0.0203(5) Uani 1 1 d . . . . .
H61 H 0.983894 0.473817 0.561384 0.024 Uiso 1 1 calc R . . . .
C38 C 0.35374(9) 0.16385(14) 0.54007(9) 0.0160(5) Uani 1 1 d . . . . .
C40 C 0.40392(9) 0.19555(14) 0.46202(9) 0.0182(5) Uani 1 1 d . . . . .
C27 C 0.23537(9) 0.07192(14) 0.66318(10) 0.0204(5) Uani 1 1 d . . . . .
H27 H 0.273306 0.091253 0.684103 0.025 Uiso 1 1 calc R . . . .
C91 C 0.90194(9) 0.20205(14) 0.46659(9) 0.0186(5) Uani 1 1 d . . . . .
C89 C 0.85457(9) 0.16681(14) 0.54620(9) 0.0157(5) Uani 1 1 d . . . . .
C69 C 0.73440(8) 0.22114(13) 0.63723(9) 0.0151(4) Uani 1 1 d . . . . .
C97 C 0.79555(9) 0.21416(14) 0.45591(9) 0.0187(5) Uani 1 1 d . . . . .
C90 C 0.85117(9) 0.18999(13) 0.49144(9) 0.0172(5) Uani 1 1 d . . . . .
C74 C 0.70921(9) 0.14270(14) 0.64270(9) 0.0182(5) Uani 1 1 d . . . . .
C92 C 0.94640(9) 0.25381(14) 0.49316(9) 0.0211(5) Uani 1 1 d . . . . .
H92 H 0.944804 0.278584 0.528532 0.025 Uiso 1 1 calc R . . . .
C46 C 0.29692(9) 0.20951(15) 0.44840(9) 0.0195(5) Uani 1 1 d . . . . .
C51 C 0.24581(10) 0.17075(15) 0.45302(10) 0.0223(5) Uani 1 1 d . . . . .
H51 H 0.246112 0.127009 0.479866 0.027 Uiso 1 1 calc R . . . .
C39 C 0.35192(9) 0.18550(13) 0.48514(9) 0.0178(5) Uani 1 1 d . . . . .
C75 C 0.73599(9) 0.36301(14) 0.58744(9) 0.0208(5) Uani 1 1 d . . . . .
H75 H 0.777724 0.352847 0.597034 0.025 Uiso 1 1 calc R . . . .
C93 C 0.99252(10) 0.26972(15) 0.46916(10) 0.0247(5) Uani 1 1 d . . . . .
H93 H 1.022054 0.305349 0.487938 0.030 Uiso 1 1 calc R . . . .
C63 C 1.02198(9) 0.23329(15) 0.71429(10) 0.0210(5) Uani 1 1 d . . . . .
H63 H 0.986926 0.199369 0.713487 0.025 Uiso 1 1 calc R . . . .
C62 C 0.94495(9) 0.40301(14) 0.61291(9) 0.0184(5) Uani 1 1 d . . . . .
C60 C 1.04202(9) 0.39177(15) 0.60202(9) 0.0209(5) Uani 1 1 d . . . . .
H60 H 1.071787 0.409914 0.584559 0.025 Uiso 1 1 calc R . . . .
C10 C 0.49444(9) 0.41877(14) 0.58403(9) 0.0211(5) Uani 1 1 d . . . . .
H10 H 0.490001 0.458784 0.554258 0.025 Uiso 1 1 calc R . . . .
C72 C 0.62628(10) 0.18816(14) 0.57581(10) 0.0229(5) Uani 1 1 d . . . . .
H72 H 0.588684 0.177969 0.555966 0.027 Uiso 1 1 calc R . . . .
C70 C 0.70706(9) 0.28139(14) 0.59900(9) 0.0171(5) Uani 1 1 d . . . . .
C4 C 0.42914(9) 0.41670(14) 0.74113(9) 0.0203(5) Uani 1 1 d . . . . .
H4A H 0.467338 0.395207 0.755919 0.030 Uiso 1 1 calc GR . . . .
H4B H 0.413503 0.440058 0.772169 0.030 Uiso 1 1 calc GR . . . .
H4C H 0.430761 0.460880 0.713227 0.030 Uiso 1 1 calc GR . . . .
C9 C 0.54778(9) 0.38985(15) 0.60767(9) 0.0213(5) Uani 1 1 d . . . . .
H9 H 0.579606 0.409449 0.593936 0.026 Uiso 1 1 calc R . . . .
C24 C 0.23526(9) 0.37250(14) 0.58548(9) 0.0192(5) Uani 1 1 d . . . . .
H24 H 0.273891 0.371051 0.610186 0.023 Uiso 1 1 calc R . . . .
C19 C 0.20636(9) 0.28899(14) 0.59217(9) 0.0161(5) Uani 1 1 d . . . . .
C23 C 0.20700(9) 0.14546(14) 0.62815(9) 0.0174(5) Uani 1 1 d . . . . .
C5 C 0.24160(9) 0.30095(14) 0.73405(10) 0.0201(5) Uani 1 1 d . . . . .
H5A H 0.217324 0.344278 0.712666 0.030 Uiso 1 1 calc GR . . . .
H5B H 0.254025 0.319379 0.773277 0.030 Uiso 1 1 calc GR . . . .
H5C H 0.220339 0.248202 0.733077 0.030 Uiso 1 1 calc GR . . . .
C41 C 0.45046(9) 0.23976(15) 0.49243(9) 0.0219(5) Uani 1 1 d . . . . .
H41 H 0.449494 0.259379 0.529310 0.026 Uiso 1 1 calc R . . . .
C20 C 0.15329(9) 0.27324(15) 0.55864(9) 0.0201(5) Uani 1 1 d . . . . .
H20 H 0.134880 0.316441 0.534522 0.024 Uiso 1 1 calc R . . . .
C18 C 0.23268(9) 0.22465(14) 0.62779(9) 0.0154(4) Uani 1 1 d . . . . .
C55 C 0.92544(9) 0.42665(14) 0.74256(9) 0.0204(5) Uani 1 1 d . . . . .
H55A H 0.965782 0.417787 0.743499 0.031 Uiso 1 1 calc GR . . . .
H55B H 0.919794 0.437415 0.780897 0.031 Uiso 1 1 calc GR . . . .
H55C H 0.911989 0.475124 0.718452 0.031 Uiso 1 1 calc GR . . . .
C73 C 0.65460(9) 0.12815(15) 0.61148(10) 0.0233(5) Uani 1 1 d . . . . .
H73 H 0.636774 0.075660 0.615069 0.028 Uiso 1 1 calc R . . . .
C102 C 0.74471(9) 0.17524(15) 0.46114(10) 0.0223(5) Uani 1 1 d . . . . .
H102 H 0.745337 0.131436 0.488001 0.027 Uiso 1 1 calc R . . . .
C59 C 1.05125(9) 0.32747(14) 0.64145(9) 0.0195(5) Uani 1 1 d . . . . .
H59 H 1.087483 0.301725 0.650607 0.023 Uiso 1 1 calc R . . . .
C8 C 0.55500(9) 0.33226(15) 0.65141(10) 0.0212(5) Uani 1 1 d . . . . .
H8 H 0.591859 0.311647 0.666821 0.025 Uiso 1 1 calc R . . . .
C21 C 0.12666(9) 0.19620(14) 0.55958(10) 0.0222(5) Uani 1 1 d . . . . .
H21 H 0.090208 0.186853 0.536778 0.027 Uiso 1 1 calc R . . . .
C30 C 0.38828(9) 0.07975(14) 0.76031(9) 0.0190(5) Uani 1 1 d . . . . .
C22 C 0.15376(9) 0.13325(14) 0.59403(9) 0.0212(5) Uani 1 1 d . . . . .
H22 H 0.135652 0.080205 0.594513 0.025 Uiso 1 1 calc R . . . .
C71 C 0.65276(9) 0.26394(15) 0.56879(9) 0.0216(5) Uani 1 1 d . . . . .
H71 H 0.633508 0.304498 0.542961 0.026 Uiso 1 1 calc R . . . .
C12 C 0.52078(9) 0.24346(15) 0.72326(10) 0.0231(5) Uani 1 1 d . . . . .
H12 H 0.483745 0.229099 0.733296 0.028 Uiso 1 1 calc R . . . .
C78 C 0.73895(10) 0.07160(14) 0.67879(10) 0.0221(5) Uani 1 1 d . . . . .
H78 H 0.777156 0.092178 0.698108 0.026 Uiso 1 1 calc R . . . .
C42 C 0.49787(10) 0.25565(15) 0.47016(10) 0.0249(5) Uani 1 1 d . . . . .
H42 H 0.528817 0.285979 0.491706 0.030 Uiso 1 1 calc R . . . .
C56 C 0.74568(9) 0.29403(14) 0.74532(9) 0.0199(5) Uani 1 1 d . . . . .
H56A H 0.716049 0.327802 0.721618 0.030 Uiso 1 1 calc GR . . . .
H56B H 0.758148 0.321964 0.781865 0.030 Uiso 1 1 calc GR . . . .
H56C H 0.730684 0.238117 0.751198 0.030 Uiso 1 1 calc GR . . . .
C81 C 0.89471(9) 0.07996(14) 0.76602(9) 0.0192(5) Uani 1 1 d . . . . .
C100 C 0.69145(10) 0.26418(17) 0.38835(10) 0.0307(6) Uani 1 1 d . . . . .
H100 H 0.656310 0.280996 0.365638 0.037 Uiso 1 1 calc R . . . .
C85 C 0.93432(9) 0.06052(14) 0.57733(9) 0.0192(5) Uani 1 1 d . . . . .
C96 C 0.90575(10) 0.16765(15) 0.41434(10) 0.0226(5) Uani 1 1 d . . . . .
H96 H 0.875991 0.133032 0.394831 0.027 Uiso 1 1 calc R . . . .
C95 C 0.95225(10) 0.18325(16) 0.39057(10) 0.0263(6) Uani 1 1 d . . . . .
H95 H 0.954149 0.158847 0.355169 0.032 Uiso 1 1 calc R . . . .
C94 C 0.99583(10) 0.23383(16) 0.41774(10) 0.0273(6) Uani 1 1 d . . . . .
H94 H 1.027769 0.243960 0.401390 0.033 Uiso 1 1 calc R . . . .
C87 C 0.98964(10) 0.08345(16) 0.55878(10) 0.0271(6) Uani 1 1 d . . . . .
H87A H 0.981208 0.100216 0.518968 0.041 Uiso 1 1 calc GR . . . .
H87B H 1.014899 0.034506 0.563690 0.041 Uiso 1 1 calc GR . . . .
H87C H 1.008063 0.130251 0.581870 0.041 Uiso 1 1 calc GR . . . .
C25 C 0.24208(11) 0.38241(15) 0.52453(10) 0.0274(6) Uani 1 1 d . . . . .
H25A H 0.263887 0.334873 0.514365 0.041 Uiso 1 1 calc GR . . . .
H25B H 0.262055 0.435125 0.520658 0.041 Uiso 1 1 calc GR . . . .
H25C H 0.204687 0.383592 0.499423 0.041 Uiso 1 1 calc GR . . . .
C49 C 0.19323(10) 0.25827(16) 0.37944(10) 0.0276(6) Uani 1 1 d . . . . .
H49 H 0.158228 0.274370 0.356140 0.033 Uiso 1 1 calc R . . . .
C11 C 0.44671(9) 0.39061(14) 0.60284(9) 0.0195(5) Uani 1 1 d . . . . .
C50 C 0.19508(10) 0.19506(15) 0.41924(10) 0.0265(6) Uani 1 1 d . . . . .
H50 H 0.161039 0.168097 0.423343 0.032 Uiso 1 1 calc R . . . .
C43 C 0.50028(10) 0.22741(17) 0.41654(10) 0.0285(6) Uani 1 1 d . . . . .
H43 H 0.532802 0.237851 0.401160 0.034 Uiso 1 1 calc R . . . .
C101 C 0.69349(10) 0.19978(16) 0.42766(11) 0.0277(6) Uani 1 1 d . . . . .
H101 H 0.659563 0.172348 0.431637 0.033 Uiso 1 1 calc R . . . .
C98 C 0.79269(10) 0.27846(15) 0.41581(9) 0.0220(5) Uani 1 1 d . . . . .
H98 H 0.826505 0.305523 0.411110 0.026 Uiso 1 1 calc R . . . .
C36 C 0.48753(10) 0.06790(16) 0.56094(10) 0.0262(5) Uani 1 1 d . . . . .
H36A H 0.484173 0.090984 0.522843 0.039 Uiso 1 1 calc GR . . . .
H36B H 0.509143 0.015255 0.564138 0.039 Uiso 1 1 calc GR . . . .
H36C H 0.507093 0.108557 0.588670 0.039 Uiso 1 1 calc GR . . . .
C99 C 0.74105(10) 0.30348(16) 0.38263(10) 0.0259(6) Uani 1 1 d . . . . .
H99 H 0.739975 0.347726 0.356004 0.031 Uiso 1 1 calc R . . . .
C45 C 0.40719(10) 0.16822(16) 0.40802(10) 0.0248(5) Uani 1 1 d . . . . .
H45 H 0.376254 0.138324 0.386102 0.030 Uiso 1 1 calc R . . . .
C88 C 0.89861(10) 0.00301(15) 0.53368(10) 0.0280(6) Uani 1 1 d . . . . .
H88A H 0.862854 -0.009626 0.545117 0.042 Uiso 1 1 calc GR . . . .
H88B H 0.919210 -0.049515 0.530971 0.042 Uiso 1 1 calc GR . . . .
H88C H 0.890797 0.031171 0.496864 0.042 Uiso 1 1 calc GR . . . .
C48 C 0.24292(10) 0.29769(16) 0.37401(10) 0.0254(5) Uani 1 1 d . . . . .
H48 H 0.242046 0.341445 0.347066 0.030 Uiso 1 1 calc R . . . .
C34 C 0.42835(9) 0.05053(14) 0.57216(9) 0.0206(5) Uani 1 1 d . . . . .
C83 C 0.87672(10) -0.01188(14) 0.75569(10) 0.0257(5) Uani 1 1 d . . . . .
H83A H 0.836626 -0.014310 0.737315 0.039 Uiso 1 1 calc GR . . . .
H83B H 0.882522 -0.041837 0.791827 0.039 Uiso 1 1 calc GR . . . .
H83C H 0.899467 -0.038429 0.731304 0.039 Uiso 1 1 calc GR . . . .
C66 C 0.88796(10) 0.44669(15) 0.59419(10) 0.0251(5) Uani 1 1 d . . . . .
H66 H 0.861530 0.424356 0.617544 0.030 Uiso 1 1 calc R . . . .
C47 C 0.29433(10) 0.27341(15) 0.40796(9) 0.0227(5) Uani 1 1 d . . . . .
H47 H 0.328192 0.300689 0.403604 0.027 Uiso 1 1 calc R . . . .
C37 C 0.39390(11) -0.00002(15) 0.52334(10) 0.0281(6) Uani 1 1 d . . . . .
H37A H 0.355449 -0.008261 0.529646 0.042 Uiso 1 1 calc GR . . . .
H37B H 0.411833 -0.054949 0.521116 0.042 Uiso 1 1 calc GR . . . .
H37C H 0.392282 0.030677 0.487915 0.042 Uiso 1 1 calc GR . . . .
C77 C 0.72068(12) 0.38647(16) 0.52510(10) 0.0324(6) Uani 1 1 d . . . . .
H77A H 0.730346 0.339743 0.502363 0.049 Uiso 1 1 calc GR . . . .
H77B H 0.741832 0.436854 0.518440 0.049 Uiso 1 1 calc GR . . . .
H77C H 0.680007 0.397918 0.514420 0.049 Uiso 1 1 calc GR . . . .
C44 C 0.45464(11) 0.18379(17) 0.38570(11) 0.0307(6) Uani 1 1 d . . . . .
H44 H 0.455858 0.164322 0.348848 0.037 Uiso 1 1 calc R . . . .
C28 C 0.24459(11) -0.00121(15) 0.62478(11) 0.0300(6) Uani 1 1 d . . . . .
H28A H 0.207923 -0.021005 0.603547 0.045 Uiso 1 1 calc GR . . . .
H28B H 0.263954 -0.047381 0.647832 0.045 Uiso 1 1 calc GR . . . .
H28C H 0.267777 0.017958 0.598397 0.045 Uiso 1 1 calc GR . . . .
C29 C 0.20140(10) 0.04309(16) 0.70666(11) 0.0298(6) Uani 1 1 d . . . . .
H29A H 0.196723 0.090432 0.731283 0.045 Uiso 1 1 calc GR . . . .
H29B H 0.221601 -0.002721 0.729429 0.045 Uiso 1 1 calc GR . . . .
H29C H 0.164131 0.023088 0.687105 0.045 Uiso 1 1 calc GR . . . .
C35 C 0.43370(11) -0.00316(15) 0.62560(10) 0.0299(6) Uani 1 1 d . . . . .
H35A H 0.455705 0.027598 0.657853 0.045 Uiso 1 1 calc GR . . . .
H35B H 0.452898 -0.056152 0.620580 0.045 Uiso 1 1 calc GR . . . .
H35C H 0.395918 -0.015281 0.632536 0.045 Uiso 1 1 calc GR . . . .
C15 C 0.38846(10) 0.42084(16) 0.57295(10) 0.0287(6) Uani 1 1 d . . . . .
H15 H 0.361113 0.374574 0.575900 0.034 Uiso 1 1 calc R . . . .
C33 C 0.36751(10) -0.01078(14) 0.74923(10) 0.0262(5) Uani 1 1 d . . . . .
H33A H 0.327796 -0.010414 0.729485 0.039 Uiso 1 1 calc GR . . . .
H33B H 0.370977 -0.040606 0.785230 0.039 Uiso 1 1 calc GR . . . .
H33C H 0.390429 -0.039387 0.725869 0.039 Uiso 1 1 calc GR . . . .
C84 C 0.95770(10) 0.08419(17) 0.79408(10) 0.0297(6) Uani 1 1 d . . . . .
H84A H 0.980308 0.060681 0.768456 0.045 Uiso 1 1 calc GR . . . .
H84B H 0.964401 0.051597 0.829207 0.045 Uiso 1 1 calc GR . . . .
H84C H 0.968606 0.142998 0.802483 0.045 Uiso 1 1 calc GR . . . .
C86 C 0.94979(11) 0.01279(16) 0.63337(10) 0.0306(6) Uani 1 1 d . . . . .
H86A H 0.971989 0.049560 0.662148 0.046 Uiso 1 1 calc GR . . . .
H86B H 0.972140 -0.037152 0.628458 0.046 Uiso 1 1 calc GR . . . .
H86C H 0.915125 -0.004582 0.645364 0.046 Uiso 1 1 calc GR . . . .
C79 C 0.70671(11) 0.04467(16) 0.72446(11) 0.0316(6) Uani 1 1 d . . . . .
H79A H 0.701229 0.093656 0.747386 0.047 Uiso 1 1 calc GR . . . .
H79B H 0.728553 0.001663 0.748641 0.047 Uiso 1 1 calc GR . . . .
H79C H 0.669801 0.021505 0.706465 0.047 Uiso 1 1 calc GR . . . .
C82 C 0.86033(10) 0.12095(15) 0.80591(9) 0.0242(5) Uani 1 1 d . . . . .
H82A H 0.872196 0.179692 0.812862 0.036 Uiso 1 1 calc GR . . . .
H82B H 0.866945 0.090184 0.841769 0.036 Uiso 1 1 calc GR . . . .
H82C H 0.819969 0.119048 0.788479 0.036 Uiso 1 1 calc GR . . . .
C32 C 0.35291(11) 0.12363(15) 0.79776(10) 0.0277(6) Uani 1 1 d . . . . .
H32A H 0.367853 0.180365 0.807265 0.042 Uiso 1 1 calc GR . . . .
H32B H 0.354797 0.091059 0.832490 0.042 Uiso 1 1 calc GR . . . .
H32C H 0.313481 0.127510 0.777438 0.042 Uiso 1 1 calc GR . . . .
C13 C 0.55913(11) 0.28253(17) 0.77540(10) 0.0333(6) Uani 1 1 d . . . . .
H13A H 0.597248 0.290276 0.768097 0.050 Uiso 1 1 calc GR . . . .
H13B H 0.560860 0.245032 0.807873 0.050 Uiso 1 1 calc GR . . . .
H13C H 0.543752 0.337231 0.783512 0.050 Uiso 1 1 calc GR . . . .
C65 C 1.06926(11) 0.17254(16) 0.70726(11) 0.0313(6) Uani 1 1 d . . . . .
H65A H 1.061032 0.149018 0.669016 0.047 Uiso 1 1 calc GR . . . .
H65B H 1.071694 0.126796 0.734849 0.047 Uiso 1 1 calc GR . . . .
H65C H 1.105339 0.202902 0.713431 0.047 Uiso 1 1 calc GR . . . .
C67 C 0.89230(11) 0.54275(16) 0.60244(11) 0.0339(6) Uani 1 1 d . . . . .
H67A H 0.912243 0.555364 0.641039 0.051 Uiso 1 1 calc GR . . . .
H67B H 0.854228 0.567098 0.595979 0.051 Uiso 1 1 calc GR . . . .
H67C H 0.913207 0.566963 0.575554 0.051 Uiso 1 1 calc GR . . . .
C26 C 0.20346(11) 0.44813(15) 0.60343(11) 0.0302(6) Uani 1 1 d . . . . .
H26A H 0.165931 0.452240 0.578759 0.045 Uiso 1 1 calc GR . . . .
H26B H 0.224784 0.499860 0.600411 0.045 Uiso 1 1 calc GR . . . .
H26C H 0.199354 0.440580 0.642584 0.045 Uiso 1 1 calc GR . . . .
C76 C 0.72352(12) 0.43660(16) 0.62359(11) 0.0357(6) Uani 1 1 d . . . . .
H76A H 0.682799 0.448235 0.615228 0.054 Uiso 1 1 calc GR . . . .
H76B H 0.744055 0.486639 0.615145 0.054 Uiso 1 1 calc GR . . . .
H76C H 0.735686 0.422176 0.663612 0.054 Uiso 1 1 calc GR . . . .
C68 C 0.86351(11) 0.42564(17) 0.53235(10) 0.0330(6) Uani 1 1 d . . . . .
H68A H 0.891185 0.439993 0.509356 0.049 Uiso 1 1 calc GR . . . .
H68B H 0.828775 0.458106 0.519322 0.049 Uiso 1 1 calc GR . . . .
H68C H 0.854902 0.365319 0.528727 0.049 Uiso 1 1 calc GR . . . .
C64 C 1.03857(12) 0.27367(17) 0.77239(10) 0.0332(6) Uani 1 1 d . . . . .
H64A H 1.071252 0.310641 0.773387 0.050 Uiso 1 1 calc GR . . . .
H64B H 1.048387 0.229589 0.801072 0.050 Uiso 1 1 calc GR . . . .
H64C H 1.006738 0.306758 0.780104 0.050 Uiso 1 1 calc GR . . . .
C80 C 0.74730(11) -0.00330(15) 0.64136(11) 0.0321(6) Uani 1 1 d . . . . .
H80A H 0.710322 -0.025436 0.622663 0.048 Uiso 1 1 calc GR . . . .
H80B H 0.768752 -0.047525 0.664698 0.048 Uiso 1 1 calc GR . . . .
H80C H 0.768177 0.015180 0.612808 0.048 Uiso 1 1 calc GR . . . .
C31 C 0.45042(10) 0.07908(18) 0.79070(11) 0.0338(6) Uani 1 1 d . . . . .
H31A H 0.473320 0.052510 0.766469 0.051 Uiso 1 1 calc GR . . . .
H31B H 0.454368 0.047238 0.825987 0.051 Uiso 1 1 calc GR . . . .
H31C H 0.463378 0.137050 0.799120 0.051 Uiso 1 1 calc GR . . . .
C17 C 0.38500(11) 0.43725(17) 0.51020(10) 0.0329(6) Uani 1 1 d . . . . .
H17A H 0.345379 0.445181 0.491392 0.049 Uiso 1 1 calc GR . . . .
H17B H 0.400789 0.389029 0.493383 0.049 Uiso 1 1 calc GR . . . .
H17C H 0.406631 0.488058 0.505532 0.049 Uiso 1 1 calc GR . . . .
C14 C 0.54806(13) 0.16187(17) 0.70884(12) 0.0385(7) Uani 1 1 d . . . . .
H14A H 0.521916 0.132364 0.678738 0.058 Uiso 1 1 calc GR . . . .
H14B H 0.556682 0.125915 0.742425 0.058 Uiso 1 1 calc GR . . . .
H14C H 0.583089 0.174916 0.696106 0.058 Uiso 1 1 calc GR . . . .
C16 C 0.36971(12) 0.49711(19) 0.60123(11) 0.0439(7) Uani 1 1 d . . . . .
H16A H 0.365411 0.482135 0.639409 0.066 Uiso 1 1 calc GR . . . .
H16B H 0.333411 0.517106 0.579303 0.066 Uiso 1 1 calc GR . . . .
H16C H 0.398115 0.541732 0.603382 0.066 Uiso 1 1 calc GR . . . .
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'
Nb Nb -2.0727 0.6215 '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'
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
O1 Nb1 N2 76.84(6) . . ?
O1 Nb1 N1 118.65(6) . . ?
O1 Nb1 C38 32.58(6) . . ?
N2 Nb1 C38 108.59(6) . . ?
N4 Nb1 O1 65.34(6) . . ?
N4 Nb1 N2 142.06(7) . . ?
N4 Nb1 N1 112.24(7) . . ?
N4 Nb1 C38 34.75(7) . . ?
N1 Nb1 N2 87.85(6) . . ?
N1 Nb1 C38 112.16(7) . . ?
N3 Nb1 O1 137.75(7) . . ?
N3 Nb1 N2 95.44(7) . . ?
N3 Nb1 N4 110.21(7) . . ?
N3 Nb1 N1 102.20(7) . . ?
N3 Nb1 C38 138.17(8) . . ?
O2 Nb2 N6 77.22(6) . . ?
O2 Nb2 N5 120.76(6) . . ?
O2 Nb2 C89 32.50(6) . . ?
N6 Nb2 C89 108.47(7) . . ?
N5 Nb2 N6 88.12(6) . . ?
N5 Nb2 C89 112.47(7) . . ?
N8 Nb2 O2 65.42(6) . . ?
N8 Nb2 N6 142.63(7) . . ?
N8 Nb2 N5 110.53(7) . . ?
N8 Nb2 C89 34.92(7) . . ?
N7 Nb2 O2 135.83(7) . . ?
N7 Nb2 N6 95.66(7) . . ?
N7 Nb2 N5 102.20(7) . . ?
N7 Nb2 N8 110.67(7) . . ?
N7 Nb2 C89 137.76(8) . . ?
C38 O1 Nb1 90.93(12) . . ?
C89 O2 Nb2 91.10(11) . . ?
C3 N2 Nb1 117.58(13) . . ?
C3 N2 C18 117.83(17) . . ?
C18 N2 Nb1 124.51(13) . . ?
C54 N6 Nb2 117.11(13) . . ?
C54 N6 C69 118.01(17) . . ?
C69 N6 Nb2 124.49(13) . . ?
C52 N5 Nb2 119.16(14) . . ?
C52 N5 C57 119.94(17) . . ?
C57 N5 Nb2 120.80(13) . . ?
C89 N8 Nb2 90.86(12) . . ?
C89 N8 C85 121.04(17) . . ?
C85 N8 Nb2 138.93(14) . . ?
C38 N4 Nb1 91.00(12) . . ?
C38 N4 C34 120.55(17) . . ?
C34 N4 Nb1 139.17(14) . . ?
C6 N1 Nb1 121.57(13) . . ?
C1 N1 Nb1 118.44(14) . . ?
C1 N1 C6 119.13(17) . . ?
C81 N7 Nb2 173.59(15) . . ?
C30 N3 Nb1 171.52(15) . . ?
N6 C54 C53 123.10(19) . . ?
N6 C54 C56 120.92(19) . . ?
C53 C54 C56 115.92(19) . . ?
N5 C52 C53 124.31(19) . . ?
N5 C52 C55 119.29(19) . . ?
C53 C52 C55 116.28(19) . . ?
C57 C58 C63 122.4(2) . . ?
C59 C58 C57 118.1(2) . . ?
C59 C58 C63 119.50(19) . . ?
C7 C6 N1 119.61(19) . . ?
C7 C6 C11 121.2(2) . . ?
C11 C6 N1 119.21(18) . . ?
N2 C3 C2 123.23(19) . . ?
N2 C3 C5 120.56(19) . . ?
C2 C3 C5 116.14(19) . . ?
C54 C53 H53 115.2 . . ?
C52 C53 C54 129.5(2) . . ?
C52 C53 H53 115.2 . . ?
C3 C2 H2 115.3 . . ?
C1 C2 C3 129.4(2) . . ?
C1 C2 H2 115.3 . . ?
C6 C7 C12 123.3(2) . . ?
C8 C7 C6 118.1(2) . . ?
C8 C7 C12 118.58(19) . . ?
N1 C1 C2 124.6(2) . . ?
N1 C1 C4 118.73(19) . . ?
C2 C1 C4 116.63(19) . . ?
C58 C57 N5 119.16(19) . . ?
C62 C57 N5 119.88(18) . . ?
C62 C57 C58 120.9(2) . . ?
C62 C61 H61 119.4 . . ?
C60 C61 H61 119.4 . . ?
C60 C61 C62 121.2(2) . . ?
O1 C38 Nb1 56.49(10) . . ?
O1 C38 N4 106.49(17) . . ?
O1 C38 C39 122.20(19) . . ?
N4 C38 Nb1 54.25(10) . . ?
C39 C38 Nb1 156.33(17) . . ?
C39 C38 N4 131.0(2) . . ?
C41 C40 C39 120.4(2) . . ?
C45 C40 C39 122.3(2) . . ?
C45 C40 C41 117.1(2) . . ?
C23 C27 H27 107.9 . . ?
C23 C27 C28 110.40(19) . . ?
C23 C27 C29 111.67(18) . . ?
C28 C27 H27 107.9 . . ?
C29 C27 H27 107.9 . . ?
C29 C27 C28 110.81(19) . . ?
C92 C91 C90 120.6(2) . . ?
C96 C91 C90 121.9(2) . . ?
C96 C91 C92 117.3(2) . . ?
O2 C89 Nb2 56.40(10) . . ?
O2 C89 N8 106.35(17) . . ?
O2 C89 C90 122.60(19) . . ?
N8 C89 Nb2 54.21(10) . . ?
C90 C89 Nb2 155.96(16) . . ?
C90 C89 N8 130.6(2) . . ?
C74 C69 N6 120.77(19) . . ?
C70 C69 N6 118.24(18) . . ?
C70 C69 C74 120.92(19) . . ?
C102 C97 C90 122.5(2) . . ?
C98 C97 C90 119.9(2) . . ?
C98 C97 C102 117.6(2) . . ?
C91 C90 C97 117.06(19) . . ?
C89 C90 C91 122.6(2) . . ?
C89 C90 C97 119.9(2) . . ?
C69 C74 C78 123.49(19) . . ?
C73 C74 C69 118.3(2) . . ?
C73 C74 C78 118.1(2) . . ?
C91 C92 H92 119.2 . . ?
C93 C92 C91 121.5(2) . . ?
C93 C92 H92 119.2 . . ?
C51 C46 C39 122.1(2) . . ?
C47 C46 C51 117.3(2) . . ?
C47 C46 C39 120.6(2) . . ?
C46 C51 H51 119.4 . . ?
C50 C51 C46 121.2(2) . . ?
C50 C51 H51 119.4 . . ?
C38 C39 C40 122.2(2) . . ?
C38 C39 C46 119.5(2) . . ?
C40 C39 C46 117.87(19) . . ?
C70 C75 H75 107.3 . . ?
C70 C75 C76 113.2(2) . . ?
C77 C75 H75 107.3 . . ?
C77 C75 C70 111.22(19) . . ?
C77 C75 C76 110.1(2) . . ?
C76 C75 H75 107.3 . . ?
C92 C93 H93 119.9 . . ?
C92 C93 C94 120.2(2) . . ?
C94 C93 H93 119.9 . . ?
C58 C63 H63 107.8 . . ?
C58 C63 C65 113.92(19) . . ?
C65 C63 H63 107.8 . . ?
C64 C63 C58 111.34(19) . . ?
C64 C63 H63 107.8 . . ?
C64 C63 C65 107.86(19) . . ?
C57 C62 C61 118.4(2) . . ?
C57 C62 C66 123.8(2) . . ?
C61 C62 C66 117.8(2) . . ?
C61 C60 H60 120.1 . . ?
C61 C60 C59 119.9(2) . . ?
C59 C60 H60 120.1 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.5(2) . . ?
C11 C10 H10 119.3 . . ?
C73 C72 H72 120.1 . . ?
C73 C72 C71 119.7(2) . . ?
C71 C72 H72 120.1 . . ?
C69 C70 C75 122.03(18) . . ?
C71 C70 C69 118.5(2) . . ?
C71 C70 C75 119.4(2) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.0(2) . . ?
C8 C9 H9 120.0 . . ?
C19 C24 H24 108.0 . . ?
C19 C24 C25 109.59(18) . . ?
C19 C24 C26 112.60(18) . . ?
C25 C24 H24 108.0 . . ?
C25 C24 C26 110.63(19) . . ?
C26 C24 H24 108.0 . . ?
C20 C19 C24 118.8(2) . . ?
C20 C19 C18 118.3(2) . . ?
C18 C19 C24 122.68(18) . . ?
C18 C23 C27 122.84(19) . . ?
C22 C23 C27 118.7(2) . . ?
C22 C23 C18 118.5(2) . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C40 C41 H41 119.1 . . ?
C42 C41 C40 121.7(2) . . ?
C42 C41 H41 119.1 . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.6(2) . . ?
C21 C20 H20 119.2 . . ?
C19 C18 N2 118.38(18) . . ?
C19 C18 C23 120.77(19) . . ?
C23 C18 N2 120.74(19) . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C74 C73 H73 119.4 . . ?
C72 C73 C74 121.3(2) . . ?
C72 C73 H73 119.4 . . ?
C97 C102 H102 119.5 . . ?
C101 C102 C97 121.0(2) . . ?
C101 C102 H102 119.5 . . ?
C58 C59 H59 119.3 . . ?
C60 C59 C58 121.5(2) . . ?
C60 C59 H59 119.3 . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.4(2) . . ?
C9 C8 H8 119.3 . . ?
C20 C21 H21 120.5 . . ?
C22 C21 C20 119.1(2) . . ?
C22 C21 H21 120.5 . . ?
N3 C30 C33 111.30(18) . . ?
N3 C30 C32 108.96(17) . . ?
N3 C30 C31 108.77(18) . . ?
C33 C30 C32 109.18(19) . . ?
C33 C30 C31 109.40(19) . . ?
C31 C30 C32 109.2(2) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 C23 121.6(2) . . ?
C21 C22 H22 119.2 . . ?
C72 C71 C70 121.1(2) . . ?
C72 C71 H71 119.5 . . ?
C70 C71 H71 119.5 . . ?
C7 C12 H12 108.1 . . ?
C7 C12 C13 112.22(19) . . ?
C7 C12 C14 111.7(2) . . ?
C13 C12 H12 108.1 . . ?
C14 C12 H12 108.1 . . ?
C14 C12 C13 108.4(2) . . ?
C74 C78 H78 108.0 . . ?
C74 C78 C79 111.82(19) . . ?
C74 C78 C80 109.97(19) . . ?
C79 C78 H78 108.0 . . ?
C80 C78 H78 108.0 . . ?
C80 C78 C79 110.9(2) . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.1(2) . . ?
C43 C42 H42 119.9 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N7 C81 C83 111.22(18) . . ?
N7 C81 C84 108.40(18) . . ?
N7 C81 C82 109.50(17) . . ?
C83 C81 C84 109.70(19) . . ?
C83 C81 C82 109.51(19) . . ?
C84 C81 C82 108.46(19) . . ?
C101 C100 H100 120.3 . . ?
C99 C100 H100 120.3 . . ?
C99 C100 C101 119.4(2) . . ?
N8 C85 C87 111.92(18) . . ?
N8 C85 C88 111.23(18) . . ?
N8 C85 C86 107.11(17) . . ?
C88 C85 C87 109.99(19) . . ?
C88 C85 C86 108.6(2) . . ?
C86 C85 C87 107.87(19) . . ?
C91 C96 H96 119.5 . . ?
C95 C96 C91 121.0(2) . . ?
C95 C96 H96 119.5 . . ?
C96 C95 H95 119.6 . . ?
C94 C95 C96 120.7(2) . . ?
C94 C95 H95 119.6 . . ?
C93 C94 H94 120.4 . . ?
C95 C94 C93 119.3(2) . . ?
C95 C94 H94 120.4 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C50 C49 H49 120.4 . . ?
C48 C49 H49 120.4 . . ?
C48 C49 C50 119.2(2) . . ?
C6 C11 C15 122.9(2) . . ?
C10 C11 C6 117.8(2) . . ?
C10 C11 C15 119.2(2) . . ?
C51 C50 C49 120.8(2) . . ?
C51 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C42 C43 H43 120.5 . . ?
C44 C43 C42 119.1(2) . . ?
C44 C43 H43 120.5 . . ?
C102 C101 C100 120.5(2) . . ?
C102 C101 H101 119.7 . . ?
C100 C101 H101 119.7 . . ?
C97 C98 H98 119.4 . . ?
C99 C98 C97 121.2(2) . . ?
C99 C98 H98 119.4 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
C100 C99 C98 120.3(2) . . ?
C100 C99 H99 119.9 . . ?
C98 C99 H99 119.9 . . ?
C40 C45 H45 119.3 . . ?
C44 C45 C40 121.3(2) . . ?
C44 C45 H45 119.3 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C49 C48 H48 119.9 . . ?
C49 C48 C47 120.2(2) . . ?
C47 C48 H48 119.9 . . ?
N4 C34 C36 111.41(18) . . ?
N4 C34 C37 111.75(18) . . ?
N4 C34 C35 107.20(17) . . ?
C37 C34 C36 109.73(19) . . ?
C37 C34 C35 107.4(2) . . ?
C35 C34 C36 109.21(19) . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C62 C66 H66 108.2 . . ?
C62 C66 C67 112.25(19) . . ?
C62 C66 C68 109.6(2) . . ?
C67 C66 H66 108.2 . . ?
C68 C66 H66 108.2 . . ?
C68 C66 C67 110.2(2) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 C46 121.2(2) . . ?
C48 C47 H47 119.4 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C43 C44 C45 120.7(2) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C11 C15 H15 107.1 . . ?
C11 C15 C17 112.6(2) . . ?
C17 C15 H15 107.1 . . ?
C16 C15 C11 111.9(2) . . ?
C16 C15 H15 107.1 . . ?
C16 C15 C17 110.8(2) . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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 O1 2.0910(15) . ?
Nb1 N2 2.1718(17) . ?
Nb1 N4 2.0353(17) . ?
Nb1 N1 2.1271(17) . ?
Nb1 N3 1.7777(17) . ?
Nb1 C38 2.507(2) . ?
Nb2 O2 2.0888(15) . ?
Nb2 N6 2.1721(17) . ?
Nb2 N5 2.1363(17) . ?
Nb2 N8 2.0342(17) . ?
Nb2 N7 1.7718(17) . ?
Nb2 C89 2.507(2) . ?
O1 C38 1.351(3) . ?
O2 C89 1.347(3) . ?
N2 C3 1.329(3) . ?
N2 C18 1.457(3) . ?
N6 C54 1.331(3) . ?
N6 C69 1.457(3) . ?
N5 C52 1.344(3) . ?
N5 C57 1.454(3) . ?
N8 C89 1.436(3) . ?
N8 C85 1.500(3) . ?
N4 C38 1.429(3) . ?
N4 C34 1.509(3) . ?
N1 C6 1.451(3) . ?
N1 C1 1.347(3) . ?
N7 C81 1.466(3) . ?
N3 C30 1.465(3) . ?
C54 C53 1.420(3) . ?
C54 C56 1.515(3) . ?
C52 C53 1.398(3) . ?
C52 C55 1.508(3) . ?
C58 C57 1.412(3) . ?
C58 C63 1.523(3) . ?
C58 C59 1.394(3) . ?
C6 C7 1.409(3) . ?
C6 C11 1.412(3) . ?
C3 C2 1.421(3) . ?
C3 C5 1.517(3) . ?
C53 H53 0.9500 . ?
C2 H2 0.9500 . ?
C2 C1 1.390(3) . ?
C7 C8 1.391(3) . ?
C7 C12 1.523(3) . ?
C1 C4 1.512(3) . ?
C57 C62 1.402(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.404(3) . ?
C61 C60 1.373(3) . ?
C38 C39 1.365(3) . ?
C40 C39 1.484(3) . ?
C40 C41 1.399(3) . ?
C40 C45 1.394(3) . ?
C27 H27 1.0000 . ?
C27 C23 1.521(3) . ?
C27 C28 1.532(3) . ?
C27 C29 1.531(3) . ?
C91 C90 1.484(3) . ?
C91 C92 1.400(3) . ?
C91 C96 1.398(3) . ?
C89 C90 1.361(3) . ?
C69 C74 1.404(3) . ?
C69 C70 1.399(3) . ?
C97 C90 1.489(3) . ?
C97 C102 1.403(3) . ?
C97 C98 1.400(3) . ?
C74 C73 1.398(3) . ?
C74 C78 1.515(3) . ?
C92 H92 0.9500 . ?
C92 C93 1.381(3) . ?
C46 C51 1.404(3) . ?
C46 C39 1.489(3) . ?
C46 C47 1.402(3) . ?
C51 H51 0.9500 . ?
C51 C50 1.381(3) . ?
C75 H75 1.0000 . ?
C75 C70 1.525(3) . ?
C75 C77 1.524(3) . ?
C75 C76 1.526(3) . ?
C93 H93 0.9500 . ?
C93 C94 1.386(3) . ?
C63 H63 1.0000 . ?
C63 C65 1.531(3) . ?
C63 C64 1.522(3) . ?
C62 C66 1.525(3) . ?
C60 H60 0.9500 . ?
C60 C59 1.384(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.377(3) . ?
C10 C11 1.397(3) . ?
C72 H72 0.9500 . ?
C72 C73 1.371(3) . ?
C72 C71 1.389(3) . ?
C70 C71 1.392(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C8 1.382(3) . ?
C24 H24 1.0000 . ?
C24 C19 1.522(3) . ?
C24 C25 1.525(3) . ?
C24 C26 1.535(3) . ?
C19 C20 1.392(3) . ?
C19 C18 1.402(3) . ?
C23 C18 1.403(3) . ?
C23 C22 1.392(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C41 H41 0.9500 . ?
C41 C42 1.385(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(3) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C73 H73 0.9500 . ?
C102 H102 0.9500 . ?
C102 C101 1.388(3) . ?
C59 H59 0.9500 . ?
C8 H8 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.378(3) . ?
C30 C33 1.528(3) . ?
C30 C32 1.534(3) . ?
C30 C31 1.530(3) . ?
C22 H22 0.9500 . ?
C71 H71 0.9500 . ?
C12 H12 1.0000 . ?
C12 C13 1.535(3) . ?
C12 C14 1.526(4) . ?
C78 H78 1.0000 . ?
C78 C79 1.537(3) . ?
C78 C80 1.533(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.385(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C81 C83 1.527(3) . ?
C81 C84 1.535(3) . ?
C81 C82 1.541(3) . ?
C100 H100 0.9500 . ?
C100 C101 1.390(4) . ?
C100 C99 1.382(4) . ?
C85 C87 1.537(3) . ?
C85 C88 1.523(3) . ?
C85 C86 1.532(3) . ?
C96 H96 0.9500 . ?
C96 C95 1.385(3) . ?
C95 H95 0.9500 . ?
C95 C94 1.379(3) . ?
C94 H94 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C49 H49 0.9500 . ?
C49 C50 1.385(4) . ?
C49 C48 1.383(4) . ?
C11 C15 1.522(3) . ?
C50 H50 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.384(4) . ?
C101 H101 0.9500 . ?
C98 H98 0.9500 . ?
C98 C99 1.396(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C34 1.533(3) . ?
C99 H99 0.9500 . ?
C45 H45 0.9500 . ?
C45 C44 1.386(3) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C48 H48 0.9500 . ?
C48 C47 1.396(3) . ?
C34 C37 1.526(3) . ?
C34 C35 1.532(3) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C66 H66 1.0000 . ?
C66 C67 1.539(3) . ?
C66 C68 1.529(3) . ?
C47 H47 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C44 H44 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C17 1.526(3) . ?
C15 C16 1.505(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
