#------------------------------------------------------------------------------
#$Date: 2020-10-10 04:31:56 +0300 (Sat, 10 Oct 2020) $
#$Revision: 258285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/93/1559324.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_1559324
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         'C64 H67 B F15 N4 Nb O2, C4 H10 O'
_chemical_formula_sum            'C68 H77 B F15 N4 Nb O3'
_chemical_formula_weight         1387.05
_chemical_melting_point          458
_chemical_name_common            (BDI)Nb(NAr)(N(tBu)CO2B(C6F5)3)
_chemical_name_systematic
'(tris(pentafluorophenyl)borate-N-tert-butylcarbamidato-N,O)-(2,6-diisopropylphenyl)imino-(N,N?-bis(2,6-diisopropylphenyl)-3,5-dimethyl-B-diketiminato)-niobium(V) diethyl ether solvate'
_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
;
2020-05-14 deposited with the CCDC.	2020-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.576(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.2228(19)
_cell_length_b                   24.338(2)
_cell_length_c                   24.561(2)
_cell_measurement_reflns_used    9831
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      2.36
_cell_volume                     13279.0(19)
_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 0.994
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1107
_diffrn_reflns_av_unetI/netI     0.1368
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            63281
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.427
_diffrn_reflns_theta_min         1.659
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_description       plate
_exptl_crystal_F_000             5744
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Diethyl ether'
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.938
_refine_diff_density_min         -1.594
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1695
_refine_ls_number_reflns         24250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.1239
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0905P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1694
_refine_ls_wR_factor_ref         0.1923
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14154
_reflns_number_total             24250
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc03489d2.cif
_cod_data_source_block           bmkxr69
_cod_original_cell_volume        13279(2)
_cod_database_code               1559324
_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   0.989
_shelx_estimated_absorpt_t_min   0.963
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27), C36(H36), C39(H39), C76(H76),
 C79(H79), C88(H88), C91(H91), C100(H100), C103(H103)
2.b Secondary CH2 refined with riding coordinates:
 C130(H13D,H13E), C131(H13F,H13G), C134(H13N,H13O), C135(H13P,H13Q)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C32(H32),
 C33(H33), C34(H34), C66(H66), C72(H72), C73(H73), C74(H74), C84(H84), C85(H85),
  C86(H86), C96(H96), C97(H97), C98(H98)
2.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C),
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C68(H68A,H68B,H68C), C69(H69A,H69B,
 H69C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C80(H80A,H80B,H80C), C81(H81A,
 H81B,H81C), C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C92(H92A,H92B,H92C),
 C93(H93A,H93B,H93C), C101(H10A,H10B,H10C), C102(H10D,H10E,H10F), C104(H10G,
 H10H,H10I), C105(H10J,H10K,H10L), C107(H10M,H10N,H10O), C108(H10P,H10Q,H10R),
 C109(H10S,H10T,H10U), C129(H12A,H12B,H12C), C132(H13H,H13I,H13J), C133(H13K,
 H13L,H13M), C136(H13R,H13S,H13T)
;
_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
C1 C 0.3552(2) 0.7288(2) 0.8200(2) 0.0207(12) Uani 1 1 d . . . . .
C2 C 0.3703(2) 0.6920(2) 0.8607(2) 0.0232(13) Uani 1 1 d . . . . .
H2 H 0.342000 0.688627 0.888827 0.028 Uiso 1 1 calc R . . . .
C3 C 0.4220(2) 0.6588(2) 0.8664(2) 0.0204(12) Uani 1 1 d . . . . .
C4 C 0.2922(3) 0.7507(2) 0.8173(2) 0.0289(14) Uani 1 1 d . . . . .
H4A H 0.291061 0.786591 0.835387 0.043 Uiso 1 1 calc GR . . . .
H4B H 0.265429 0.725149 0.835738 0.043 Uiso 1 1 calc GR . . . .
H4C H 0.278919 0.754712 0.779167 0.043 Uiso 1 1 calc GR . . . .
C5 C 0.4198(3) 0.6157(2) 0.9101(2) 0.0300(14) Uani 1 1 d . . . . .
H5A H 0.416930 0.579241 0.893217 0.045 Uiso 1 1 calc GR . . . .
H5B H 0.384576 0.621904 0.932434 0.045 Uiso 1 1 calc GR . . . .
H5C H 0.456459 0.617701 0.933121 0.045 Uiso 1 1 calc GR . . . .
C6 C 0.3778(2) 0.7788(2) 0.7371(2) 0.0206(12) Uani 1 1 d . . . . .
C7 C 0.3705(2) 0.8357(2) 0.7448(2) 0.0208(13) Uani 1 1 d . . . . .
C8 C 0.3541(2) 0.8682(2) 0.7001(2) 0.0248(13) Uani 1 1 d . . . . .
H8 H 0.349420 0.906798 0.704334 0.030 Uiso 1 1 calc R . . . .
C9 C 0.3446(3) 0.8442(2) 0.6493(2) 0.0298(15) Uani 1 1 d . . . . .
H9 H 0.333401 0.866465 0.618938 0.036 Uiso 1 1 calc R . . . .
C10 C 0.3511(3) 0.7884(2) 0.6425(2) 0.0294(14) Uani 1 1 d . . . . .
H10 H 0.344177 0.773034 0.607313 0.035 Uiso 1 1 calc R . . . .
C11 C 0.3676(2) 0.7536(2) 0.6857(2) 0.0254(14) Uani 1 1 d . . . . .
C12 C 0.3774(2) 0.8638(2) 0.8006(2) 0.0207(13) Uani 1 1 d . . . . .
H12 H 0.383911 0.834496 0.828632 0.025 Uiso 1 1 calc R . . . .
C13 C 0.3194(2) 0.8954(2) 0.8147(2) 0.0247(13) Uani 1 1 d . . . . .
H13A H 0.322145 0.907495 0.852751 0.037 Uiso 1 1 calc GR . . . .
H13B H 0.284492 0.871165 0.809510 0.037 Uiso 1 1 calc GR . . . .
H13C H 0.314901 0.927455 0.790835 0.037 Uiso 1 1 calc GR . . . .
C14 C 0.4309(3) 0.9028(2) 0.8042(2) 0.0251(13) Uani 1 1 d . . . . .
H14A H 0.468075 0.882202 0.798363 0.038 Uiso 1 1 calc GR . . . .
H14B H 0.432856 0.920005 0.840236 0.038 Uiso 1 1 calc GR . . . .
H14C H 0.426258 0.931300 0.776161 0.038 Uiso 1 1 calc GR . . . .
C15 C 0.3721(2) 0.6926(2) 0.6778(2) 0.0246(13) Uani 1 1 d . . . . .
H15 H 0.409683 0.680064 0.697341 0.029 Uiso 1 1 calc R . . . .
C16 C 0.3181(3) 0.6617(2) 0.7039(3) 0.0358(16) Uani 1 1 d . . . . .
H16A H 0.316286 0.671396 0.742542 0.054 Uiso 1 1 calc GR . . . .
H16B H 0.323908 0.621931 0.700360 0.054 Uiso 1 1 calc GR . . . .
H16C H 0.280438 0.672387 0.685141 0.054 Uiso 1 1 calc GR . . . .
C17 C 0.3766(3) 0.6745(3) 0.6180(2) 0.0386(17) Uani 1 1 d . . . . .
H17A H 0.338978 0.683601 0.598211 0.058 Uiso 1 1 calc GR . . . .
H17B H 0.383399 0.634809 0.616451 0.058 Uiso 1 1 calc GR . . . .
H17C H 0.410138 0.693756 0.601348 0.058 Uiso 1 1 calc GR . . . .
C18 C 0.5104(2) 0.6151(2) 0.8409(2) 0.0190(12) Uani 1 1 d . . . . .
C19 C 0.4975(3) 0.5671(2) 0.8105(2) 0.0240(13) Uani 1 1 d . . . . .
C20 C 0.5315(3) 0.5200(2) 0.8224(2) 0.0250(13) Uani 1 1 d . . . . .
H20 H 0.523178 0.486938 0.803076 0.030 Uiso 1 1 calc R . . . .
C21 C 0.5765(3) 0.5211(2) 0.8614(2) 0.0283(14) Uani 1 1 d . . . . .
H21 H 0.598260 0.488402 0.869732 0.034 Uiso 1 1 calc R . . . .
C22 C 0.5908(3) 0.5686(2) 0.8887(2) 0.0275(14) Uani 1 1 d . . . . .
H22 H 0.623649 0.568904 0.914331 0.033 Uiso 1 1 calc R . . . .
C23 C 0.5576(3) 0.6170(2) 0.8793(2) 0.0220(13) Uani 1 1 d . . . . .
C24 C 0.4479(3) 0.5652(2) 0.7663(2) 0.0308(15) Uani 1 1 d . . . . .
H24 H 0.436509 0.603723 0.756481 0.037 Uiso 1 1 calc R . . . .
C25 C 0.3917(3) 0.5352(4) 0.7845(3) 0.065(3) Uani 1 1 d . . . . .
H25A H 0.402953 0.498871 0.798681 0.097 Uiso 1 1 calc GR . . . .
H25B H 0.363502 0.530969 0.753421 0.097 Uiso 1 1 calc GR . . . .
H25C H 0.372582 0.556486 0.813133 0.097 Uiso 1 1 calc GR . . . .
C26 C 0.4699(3) 0.5371(3) 0.7161(3) 0.048(2) Uani 1 1 d . . . . .
H26A H 0.472565 0.497443 0.722576 0.072 Uiso 1 1 calc GR . . . .
H26B H 0.509809 0.551350 0.707467 0.072 Uiso 1 1 calc GR . . . .
H26C H 0.441795 0.544248 0.685482 0.072 Uiso 1 1 calc GR . . . .
C27 C 0.5734(3) 0.6693(2) 0.9105(2) 0.0249(13) Uani 1 1 d . . . . .
H27 H 0.539982 0.696241 0.903960 0.030 Uiso 1 1 calc R . . . .
C28 C 0.5800(3) 0.6599(3) 0.9726(2) 0.0363(16) Uani 1 1 d . . . . .
H28A H 0.617564 0.640139 0.980801 0.054 Uiso 1 1 calc GR . . . .
H28B H 0.545858 0.638172 0.984973 0.054 Uiso 1 1 calc GR . . . .
H28C H 0.580720 0.695442 0.991360 0.054 Uiso 1 1 calc GR . . . .
C29 C 0.6306(3) 0.6944(2) 0.8895(2) 0.0268(14) Uani 1 1 d . . . . .
H29A H 0.664217 0.668975 0.895885 0.040 Uiso 1 1 calc GR . . . .
H29B H 0.638953 0.729073 0.908550 0.040 Uiso 1 1 calc GR . . . .
H29C H 0.625635 0.701483 0.850314 0.040 Uiso 1 1 calc GR . . . .
C30 C 0.5378(2) 0.8106(2) 0.8798(2) 0.0171(12) Uani 1 1 d . . . . .
C31 C 0.5945(2) 0.8367(2) 0.8753(2) 0.0199(12) Uani 1 1 d . . . . .
C32 C 0.6169(3) 0.8654(2) 0.9216(2) 0.0276(14) Uani 1 1 d . . . . .
H32 H 0.655339 0.882380 0.920194 0.033 Uiso 1 1 calc R . . . .
C33 C 0.5852(3) 0.8693(2) 0.9682(2) 0.0274(14) Uani 1 1 d . . . . .
H33 H 0.601307 0.889593 0.998264 0.033 Uiso 1 1 calc R . . . .
C34 C 0.5295(3) 0.8441(2) 0.9720(2) 0.0256(13) Uani 1 1 d . . . . .
H34 H 0.508236 0.846757 1.004940 0.031 Uiso 1 1 calc R . . . .
C35 C 0.5043(2) 0.8147(2) 0.9282(2) 0.0172(12) Uani 1 1 d . . . . .
C36 C 0.6302(2) 0.8379(2) 0.8244(2) 0.0233(13) Uani 1 1 d . . . . .
H36 H 0.610048 0.813082 0.797005 0.028 Uiso 1 1 calc R . . . .
C37 C 0.6289(3) 0.8975(2) 0.8012(2) 0.0292(14) Uani 1 1 d . . . . .
H37A H 0.586997 0.909651 0.796405 0.044 Uiso 1 1 calc GR . . . .
H37B H 0.648443 0.898123 0.765898 0.044 Uiso 1 1 calc GR . . . .
H37C H 0.650266 0.922169 0.826564 0.044 Uiso 1 1 calc GR . . . .
C38 C 0.6957(3) 0.8193(3) 0.8321(3) 0.0366(16) Uani 1 1 d . . . . .
H38A H 0.717032 0.844643 0.856863 0.055 Uiso 1 1 calc GR . . . .
H38B H 0.715169 0.819183 0.796766 0.055 Uiso 1 1 calc GR . . . .
H38C H 0.696766 0.782177 0.847530 0.055 Uiso 1 1 calc GR . . . .
C39 C 0.4425(2) 0.7905(2) 0.9347(2) 0.0216(13) Uani 1 1 d . . . . .
H39 H 0.430319 0.772657 0.899412 0.026 Uiso 1 1 calc R . . . .
C40 C 0.4423(3) 0.7458(2) 0.9791(2) 0.0290(14) Uani 1 1 d . . . . .
H40A H 0.471096 0.716969 0.970195 0.043 Uiso 1 1 calc GR . . . .
H40B H 0.401852 0.729952 0.981031 0.043 Uiso 1 1 calc GR . . . .
H40C H 0.453688 0.762204 1.014352 0.043 Uiso 1 1 calc GR . . . .
C41 C 0.3959(3) 0.8345(2) 0.9465(2) 0.0300(14) Uani 1 1 d . . . . .
H41A H 0.404691 0.850537 0.982498 0.045 Uiso 1 1 calc GR . . . .
H41B H 0.355702 0.818015 0.946013 0.045 Uiso 1 1 calc GR . . . .
H41C H 0.397503 0.863303 0.918734 0.045 Uiso 1 1 calc GR . . . .
C42 C 0.5492(2) 0.8008(2) 0.6742(2) 0.0189(12) Uani 1 1 d . . . . .
C43 C 0.5188(2) 0.8521(2) 0.6957(2) 0.0213(12) Uani 1 1 d . . . . .
H43A H 0.475689 0.845042 0.699354 0.032 Uiso 1 1 calc GR . . . .
H43B H 0.524439 0.882493 0.670169 0.032 Uiso 1 1 calc GR . . . .
H43C H 0.536720 0.861725 0.731290 0.032 Uiso 1 1 calc GR . . . .
C44 C 0.6168(2) 0.8117(2) 0.6698(2) 0.0236(13) Uani 1 1 d . . . . .
H44A H 0.635171 0.815076 0.706419 0.035 Uiso 1 1 calc GR . . . .
H44B H 0.622998 0.845913 0.649632 0.035 Uiso 1 1 calc GR . . . .
H44C H 0.635614 0.781179 0.650600 0.035 Uiso 1 1 calc GR . . . .
C45 C 0.5206(3) 0.7860(2) 0.6180(2) 0.0234(13) Uani 1 1 d . . . . .
H45A H 0.537033 0.750956 0.605618 0.035 Uiso 1 1 calc GR . . . .
H45B H 0.529772 0.814898 0.591745 0.035 Uiso 1 1 calc GR . . . .
H45C H 0.476864 0.782780 0.621131 0.035 Uiso 1 1 calc GR . . . .
C46 C 0.5639(2) 0.7068(2) 0.7118(2) 0.0154(11) Uani 1 1 d . . . . .
C47 C 0.6724(2) 0.6255(2) 0.7273(2) 0.0188(12) Uani 1 1 d . . . . .
C48 C 0.7078(2) 0.6638(2) 0.7554(2) 0.0201(12) Uani 1 1 d . . . . .
C49 C 0.7417(2) 0.6517(2) 0.8023(2) 0.0241(13) Uani 1 1 d . . . . .
C50 C 0.7397(3) 0.5994(3) 0.8225(2) 0.0282(14) Uani 1 1 d . . . . .
C51 C 0.7052(3) 0.5600(2) 0.7972(2) 0.0244(13) Uani 1 1 d . . . . .
C52 C 0.6712(2) 0.5743(2) 0.7511(2) 0.0199(12) Uani 1 1 d . . . . .
C53 C 0.6944(2) 0.6637(2) 0.6249(2) 0.0183(12) Uani 1 1 d . . . . .
C54 C 0.6761(2) 0.6897(2) 0.5765(2) 0.0206(12) Uani 1 1 d . . . . .
C55 C 0.7153(3) 0.7031(2) 0.5352(2) 0.0253(13) Uani 1 1 d . . . . .
C56 C 0.7740(3) 0.6883(2) 0.5399(2) 0.0260(14) Uani 1 1 d . . . . .
C57 C 0.7950(2) 0.6625(2) 0.5870(2) 0.0254(13) Uani 1 1 d . . . . .
C58 C 0.7547(2) 0.6511(2) 0.6275(2) 0.0197(12) Uani 1 1 d . . . . .
C59 C 0.6042(2) 0.5953(2) 0.6351(2) 0.0179(12) Uani 1 1 d . . . . .
C60 C 0.5454(3) 0.5982(2) 0.6170(2) 0.0228(13) Uani 1 1 d . . . . .
C61 C 0.5165(2) 0.5578(2) 0.5862(2) 0.0220(13) Uani 1 1 d . . . . .
C62 C 0.5481(3) 0.5118(2) 0.5718(2) 0.0246(14) Uani 1 1 d . . . . .
C63 C 0.6074(3) 0.5076(2) 0.5873(2) 0.0242(13) Uani 1 1 d . . . . .
C64 C 0.6342(2) 0.5486(2) 0.6178(2) 0.0191(12) Uani 1 1 d . . . . .
C65 C 1.1410(2) 0.5783(2) 0.1951(3) 0.0271(14) Uani 1 1 d . . . . .
C66 C 1.1269(2) 0.5417(2) 0.1535(2) 0.0252(14) Uani 1 1 d . . . . .
H66 H 1.155787 0.538460 0.125913 0.030 Uiso 1 1 calc R . . . .
C67 C 1.0761(2) 0.5095(2) 0.1470(2) 0.0206(12) Uani 1 1 d . . . . .
C68 C 1.2046(2) 0.6012(2) 0.1989(3) 0.0346(16) Uani 1 1 d . . . . .
H68A H 1.212143 0.617051 0.235076 0.052 Uiso 1 1 calc GR . . . .
H68B H 1.209346 0.629651 0.171107 0.052 Uiso 1 1 calc GR . . . .
H68C H 1.233492 0.571472 0.192798 0.052 Uiso 1 1 calc GR . . . .
C69 C 1.0793(3) 0.4669(2) 0.1019(2) 0.0254(13) Uani 1 1 d . . . . .
H69A H 1.081482 0.430092 0.117949 0.038 Uiso 1 1 calc GR . . . .
H69B H 1.115189 0.473542 0.080549 0.038 Uiso 1 1 calc GR . . . .
H69C H 1.043273 0.469736 0.078167 0.038 Uiso 1 1 calc GR . . . .
C70 C 1.1175(2) 0.6301(2) 0.2768(2) 0.0252(14) Uani 1 1 d . . . . .
C71 C 1.1248(2) 0.6863(2) 0.2670(2) 0.0235(13) Uani 1 1 d . . . . .
C72 C 1.1389(2) 0.7197(2) 0.3112(2) 0.0292(15) Uani 1 1 d . . . . .
H72 H 1.144323 0.757942 0.305349 0.035 Uiso 1 1 calc R . . . .
C73 C 1.1454(3) 0.6995(3) 0.3632(3) 0.0382(17) Uani 1 1 d . . . . .
H73 H 1.153650 0.723842 0.392694 0.046 Uiso 1 1 calc R . . . .
C74 C 1.1400(3) 0.6436(3) 0.3726(3) 0.0401(18) Uani 1 1 d . . . . .
H74 H 1.146871 0.629667 0.408363 0.048 Uiso 1 1 calc R . . . .
C75 C 1.1246(3) 0.6072(2) 0.3301(3) 0.0300(15) Uani 1 1 d . . . . .
C76 C 1.1187(2) 0.7124(2) 0.2109(2) 0.0246(13) Uani 1 1 d . . . . .
H76 H 1.111971 0.682376 0.183550 0.030 Uiso 1 1 calc R . . . .
C77 C 1.1763(3) 0.7436(2) 0.1962(3) 0.0288(14) Uani 1 1 d . . . . .
H77A H 1.182204 0.774754 0.221034 0.043 Uiso 1 1 calc GR . . . .
H77B H 1.172512 0.757025 0.158665 0.043 Uiso 1 1 calc GR . . . .
H77C H 1.210991 0.718779 0.199596 0.043 Uiso 1 1 calc GR . . . .
C78 C 1.0642(3) 0.7519(2) 0.2071(3) 0.0296(14) Uani 1 1 d . . . . .
H78A H 1.027020 0.731233 0.212418 0.044 Uiso 1 1 calc GR . . . .
H78B H 1.062607 0.769365 0.171093 0.044 Uiso 1 1 calc GR . . . .
H78C H 1.068557 0.780235 0.235276 0.044 Uiso 1 1 calc GR . . . .
C79 C 1.1193(3) 0.5451(3) 0.3405(3) 0.0413(19) Uani 1 1 d . . . . .
H79 H 1.082103 0.532007 0.320614 0.050 Uiso 1 1 calc R . . . .
C80 C 1.1725(3) 0.5144(3) 0.3173(3) 0.056(2) Uani 1 1 d . . . . .
H80A H 1.173559 0.520563 0.277879 0.084 Uiso 1 1 calc GR . . . .
H80B H 1.168334 0.475005 0.324493 0.084 Uiso 1 1 calc GR . . . .
H80C H 1.210003 0.527869 0.334522 0.084 Uiso 1 1 calc GR . . . .
C81 C 1.1128(3) 0.5305(3) 0.4010(3) 0.049(2) Uani 1 1 d . . . . .
H81A H 1.103117 0.491384 0.404420 0.074 Uiso 1 1 calc GR . . . .
H81B H 1.080397 0.552495 0.416344 0.074 Uiso 1 1 calc GR . . . .
H81C H 1.150673 0.538309 0.420871 0.074 Uiso 1 1 calc GR . . . .
C82 C 0.9870(2) 0.4653(2) 0.1709(2) 0.0167(12) Uani 1 1 d . . . . .
C83 C 0.9398(2) 0.4681(2) 0.1319(2) 0.0171(12) Uani 1 1 d . . . . .
C84 C 0.9085(3) 0.4198(2) 0.1199(2) 0.0221(12) Uani 1 1 d . . . . .
H84 H 0.875650 0.420893 0.094320 0.027 Uiso 1 1 calc R . . . .
C85 C 0.9240(3) 0.3703(2) 0.1441(2) 0.0244(13) Uani 1 1 d . . . . .
H85 H 0.903395 0.337439 0.134030 0.029 Uiso 1 1 calc R . . . .
C86 C 0.9700(3) 0.3693(2) 0.1833(2) 0.0255(14) Uani 1 1 d . . . . .
H86 H 0.980249 0.335241 0.200100 0.031 Uiso 1 1 calc R . . . .
C87 C 1.0019(2) 0.4163(2) 0.1990(2) 0.0221(12) Uani 1 1 d . . . . .
C88 C 0.9219(2) 0.5215(2) 0.1040(2) 0.0199(12) Uani 1 1 d . . . . .
H88 H 0.954523 0.548857 0.111929 0.024 Uiso 1 1 calc R . . . .
C89 C 0.9145(3) 0.5163(2) 0.0418(2) 0.0287(14) Uani 1 1 d . . . . .
H89A H 0.951046 0.500157 0.027076 0.043 Uiso 1 1 calc GR . . . .
H89B H 0.907801 0.552745 0.025895 0.043 Uiso 1 1 calc GR . . . .
H89C H 0.879973 0.492589 0.032858 0.043 Uiso 1 1 calc GR . . . .
C90 C 0.8637(3) 0.5440(2) 0.1274(2) 0.0264(14) Uani 1 1 d . . . . .
H90A H 0.831643 0.516517 0.123039 0.040 Uiso 1 1 calc GR . . . .
H90B H 0.851874 0.577614 0.107884 0.040 Uiso 1 1 calc GR . . . .
H90C H 0.870167 0.552272 0.166141 0.040 Uiso 1 1 calc GR . . . .
C91 C 1.0507(3) 0.4139(2) 0.2438(2) 0.0277(14) Uani 1 1 d . . . . .
H91 H 1.058529 0.452431 0.256250 0.033 Uiso 1 1 calc R . . . .
C92 C 1.0295(3) 0.3812(3) 0.2931(2) 0.0336(15) Uani 1 1 d . . . . .
H92A H 1.026924 0.342179 0.283638 0.050 Uiso 1 1 calc GR . . . .
H92B H 0.989739 0.394473 0.303427 0.050 Uiso 1 1 calc GR . . . .
H92C H 1.058208 0.386216 0.323666 0.050 Uiso 1 1 calc GR . . . .
C93 C 1.1098(3) 0.3909(3) 0.2239(3) 0.0461(19) Uani 1 1 d . . . . .
H93A H 1.102699 0.354779 0.207312 0.069 Uiso 1 1 calc GR . . . .
H93B H 1.138386 0.387158 0.254828 0.069 Uiso 1 1 calc GR . . . .
H93C H 1.126428 0.415865 0.196918 0.069 Uiso 1 1 calc GR . . . .
C94 C 0.9562(3) 0.6588(2) 0.1356(2) 0.0220(13) Uani 1 1 d . . . . .
C95 C 0.9894(3) 0.6637(2) 0.0873(2) 0.0274(14) Uani 1 1 d . . . . .
C96 C 0.9620(3) 0.6895(3) 0.0430(3) 0.0418(17) Uani 1 1 d . . . . .
H96 H 0.983468 0.692688 0.010249 0.050 Uiso 1 1 calc R . . . .
C97 C 0.9043(3) 0.7109(3) 0.0446(3) 0.051(2) Uani 1 1 d . . . . .
H97 H 0.886351 0.727745 0.013262 0.061 Uiso 1 1 calc R . . . .
C98 C 0.8734(3) 0.7076(3) 0.0921(3) 0.0395(17) Uani 1 1 d . . . . .
H98 H 0.833932 0.722368 0.093160 0.047 Uiso 1 1 calc R . . . .
C99 C 0.8986(3) 0.6828(2) 0.1396(2) 0.0267(14) Uani 1 1 d . . . . .
C100 C 1.0529(3) 0.6425(2) 0.0824(2) 0.0265(14) Uani 1 1 d . . . . .
H100 H 1.065993 0.626332 0.118202 0.032 Uiso 1 1 calc R . . . .
C101 C 1.0576(3) 0.5983(2) 0.0390(2) 0.0317(15) Uani 1 1 d . . . . .
H10A H 1.031039 0.567558 0.047653 0.047 Uiso 1 1 calc GR . . . .
H10B H 1.099278 0.585159 0.037861 0.047 Uiso 1 1 calc GR . . . .
H10C H 1.045631 0.613580 0.003390 0.047 Uiso 1 1 calc GR . . . .
C102 C 1.0964(3) 0.6899(2) 0.0688(3) 0.0373(16) Uani 1 1 d . . . . .
H10D H 1.088223 0.702503 0.031456 0.056 Uiso 1 1 calc GR . . . .
H10E H 1.138065 0.676796 0.072249 0.056 Uiso 1 1 calc GR . . . .
H10F H 1.090584 0.720404 0.094174 0.056 Uiso 1 1 calc GR . . . .
C103 C 0.8651(2) 0.6854(2) 0.1916(2) 0.0250(13) Uani 1 1 d . . . . .
H103 H 0.885751 0.660700 0.218806 0.030 Uiso 1 1 calc R . . . .
C104 C 0.8670(3) 0.7440(2) 0.2139(3) 0.0343(16) Uani 1 1 d . . . . .
H10G H 0.908383 0.757824 0.213588 0.051 Uiso 1 1 calc GR . . . .
H10H H 0.852703 0.744217 0.251287 0.051 Uiso 1 1 calc GR . . . .
H10I H 0.840991 0.767646 0.191043 0.051 Uiso 1 1 calc GR . . . .
C105 C 0.7982(3) 0.6677(2) 0.1859(3) 0.0348(16) Uani 1 1 d . . . . .
H10J H 0.776142 0.694079 0.162774 0.052 Uiso 1 1 calc GR . . . .
H10K H 0.780457 0.666722 0.222002 0.052 Uiso 1 1 calc GR . . . .
H10L H 0.795674 0.631091 0.169377 0.052 Uiso 1 1 calc GR . . . .
C106 C 0.9444(3) 0.6456(2) 0.3422(2) 0.0288(14) Uani 1 1 d . . . . .
C107 C 0.9712(3) 0.6313(3) 0.3976(2) 0.0393(17) Uani 1 1 d . . . . .
H10M H 0.953766 0.596748 0.410279 0.059 Uiso 1 1 calc GR . . . .
H10N H 0.962319 0.660713 0.423450 0.059 Uiso 1 1 calc GR . . . .
H10O H 1.014896 0.627181 0.395094 0.059 Uiso 1 1 calc GR . . . .
C108 C 0.8759(3) 0.6541(2) 0.3440(3) 0.0322(15) Uani 1 1 d . . . . .
H10P H 0.859283 0.658265 0.306883 0.048 Uiso 1 1 calc GR . . . .
H10Q H 0.867313 0.687273 0.365104 0.048 Uiso 1 1 calc GR . . . .
H10R H 0.857372 0.622246 0.361320 0.048 Uiso 1 1 calc GR . . . .
C109 C 0.9745(3) 0.6977(2) 0.3214(3) 0.0342(16) Uani 1 1 d . . . . .
H10S H 1.017753 0.691214 0.318226 0.051 Uiso 1 1 calc GR . . . .
H10T H 0.967991 0.727826 0.347046 0.051 Uiso 1 1 calc GR . . . .
H10U H 0.956973 0.707418 0.285639 0.051 Uiso 1 1 calc GR . . . .
C110 C 0.9341(2) 0.5511(2) 0.3036(2) 0.0170(12) Uani 1 1 d . . . . .
C111 C 0.8080(2) 0.5040(2) 0.3893(2) 0.0197(12) Uani 1 1 d . . . . .
C112 C 0.7462(3) 0.4961(2) 0.3861(2) 0.0218(13) Uani 1 1 d . . . . .
C113 C 0.7071(3) 0.5115(2) 0.4272(2) 0.0260(14) Uani 1 1 d . . . . .
C114 C 0.7300(3) 0.5347(2) 0.4734(2) 0.0248(13) Uani 1 1 d . . . . .
C115 C 0.7913(3) 0.5426(2) 0.4797(2) 0.0254(13) Uani 1 1 d . . . . .
C116 C 0.8280(2) 0.5262(2) 0.4387(2) 0.0216(13) Uani 1 1 d . . . . .
C117 C 0.8949(2) 0.4353(2) 0.3776(2) 0.0208(12) Uani 1 1 d . . . . .
C118 C 0.8628(3) 0.3900(2) 0.3966(2) 0.0236(13) Uani 1 1 d . . . . .
C119 C 0.8862(3) 0.3513(2) 0.4317(2) 0.0302(15) Uani 1 1 d . . . . .
C120 C 0.9455(3) 0.3557(2) 0.4497(3) 0.0361(17) Uani 1 1 d . . . . .
C121 C 0.9799(3) 0.3983(3) 0.4315(2) 0.0328(15) Uani 1 1 d . . . . .
C122 C 0.9543(3) 0.4369(2) 0.3966(2) 0.0261(14) Uani 1 1 d . . . . .
C123 C 0.8280(2) 0.4683(2) 0.2862(2) 0.0203(12) Uani 1 1 d . . . . .
C124 C 0.8304(2) 0.4181(2) 0.2603(2) 0.0221(13) Uani 1 1 d . . . . .
C125 C 0.7973(3) 0.4067(2) 0.2120(2) 0.0245(13) Uani 1 1 d . . . . .
C126 C 0.7629(3) 0.4454(2) 0.1880(2) 0.0233(13) Uani 1 1 d . . . . .
C127 C 0.7601(3) 0.4981(2) 0.2107(2) 0.0251(13) Uani 1 1 d . . . . .
C128 C 0.7925(2) 0.5074(2) 0.2584(2) 0.0200(12) Uani 1 1 d . . . . .
C129 C 0.7520(4) 0.2823(4) 1.0091(4) 0.071(3) Uani 1 1 d . . . . .
H12A H 0.708378 0.278211 1.003896 0.106 Uiso 1 1 calc GR . . . .
H12B H 0.766340 0.257835 1.038346 0.106 Uiso 1 1 calc GR . . . .
H12C H 0.771885 0.272682 0.975208 0.106 Uiso 1 1 calc GR . . . .
C130 C 0.7664(4) 0.3400(4) 1.0237(3) 0.067(2) Uani 1 1 d . . . . .
H13D H 0.752219 0.348494 1.060671 0.080 Uiso 1 1 calc R . . . .
H13E H 0.810439 0.346223 1.023304 0.080 Uiso 1 1 calc R . . . .
C131 C 0.7468(4) 0.4325(3) 0.9923(4) 0.072(3) Uani 1 1 d . . . . .
H13F H 0.790647 0.439638 0.991892 0.086 Uiso 1 1 calc R . . . .
H13G H 0.731956 0.443245 1.028375 0.086 Uiso 1 1 calc R . . . .
C132 C 0.7162(5) 0.4644(4) 0.9498(4) 0.096(4) Uani 1 1 d . . . . .
H13H H 0.735907 0.458439 0.915053 0.143 Uiso 1 1 calc GR . . . .
H13I H 0.717926 0.503482 0.959201 0.143 Uiso 1 1 calc GR . . . .
H13J H 0.674018 0.452716 0.946376 0.143 Uiso 1 1 calc GR . . . .
C133 C 0.5683(6) 0.5202(5) 1.0374(5) 0.168(8) Uani 1 1 d . . . . .
H13K H 0.561004 0.538100 1.002133 0.253 Uiso 1 1 calc GR . . . .
H13L H 0.531883 0.522448 1.058951 0.253 Uiso 1 1 calc GR . . . .
H13M H 0.578683 0.481524 1.031670 0.253 Uiso 1 1 calc GR . . . .
C134 C 0.6194(5) 0.5485(5) 1.0674(4) 0.108(4) Uani 1 1 d . . . . .
H13N H 0.603702 0.581710 1.085534 0.129 Uiso 1 1 calc R . . . .
H13O H 0.635615 0.523655 1.096146 0.129 Uiso 1 1 calc R . . . .
C135 C 0.7173(5) 0.5980(5) 1.0513(5) 0.128(5) Uani 1 1 d . . . . .
H13P H 0.738478 0.577498 1.080930 0.153 Uiso 1 1 calc R . . . .
H13Q H 0.699949 0.631289 1.067839 0.153 Uiso 1 1 calc R . . . .
C136 C 0.7637(6) 0.6163(6) 1.0118(5) 0.132(5) Uani 1 1 d . . . . .
H13R H 0.783786 0.584062 0.996759 0.198 Uiso 1 1 calc GR . . . .
H13S H 0.793500 0.639649 1.030677 0.198 Uiso 1 1 calc GR . . . .
H13T H 0.744013 0.637138 0.982160 0.198 Uiso 1 1 calc GR . . . .
B1 B 0.6419(3) 0.6438(2) 0.6683(3) 0.0181(14) Uani 1 1 d . . . . .
B2 B 0.8581(3) 0.4842(2) 0.3449(3) 0.0187(14) Uani 1 1 d . . . . .
N1 N 0.39600(19) 0.74376(17) 0.78248(17) 0.0163(10) Uani 1 1 d . . . . .
N2 N 0.46924(19) 0.66188(17) 0.83445(17) 0.0161(10) Uani 1 1 d . . . . .
N3 N 0.51448(19) 0.77876(17) 0.83510(17) 0.0165(10) Uani 1 1 d . . . . .
N4 N 0.53630(19) 0.75510(16) 0.71286(16) 0.0139(9) Uani 1 1 d . . . . .
N5 N 1.1004(2) 0.59357(18) 0.23202(19) 0.0242(11) Uani 1 1 d . . . . .
N6 N 1.02747(19) 0.51227(17) 0.17807(18) 0.0189(10) Uani 1 1 d . . . . .
N7 N 0.98080(19) 0.62859(17) 0.18092(17) 0.0171(10) Uani 1 1 d . . . . .
N8 N 0.95914(19) 0.60062(17) 0.30282(18) 0.0191(10) Uani 1 1 d . . . . .
O1 O 0.54842(15) 0.67411(14) 0.75094(13) 0.0158(8) Uani 1 1 d . . . . .
O2 O 0.60328(15) 0.69444(14) 0.67599(14) 0.0173(8) Uani 1 1 d . . . . .
O3 O 0.95029(16) 0.52008(14) 0.26265(14) 0.0189(8) Uani 1 1 d . . . . .
O4 O 0.89675(16) 0.53598(15) 0.33959(15) 0.0216(9) Uani 1 1 d . . . . .
O5 O 0.7353(3) 0.3753(2) 0.9828(2) 0.0653(16) Uani 1 1 d . . . . .
O6 O 0.6687(4) 0.5648(3) 1.0319(3) 0.112(3) Uani 1 1 d . . . . .
F1 F 0.71292(15) 0.71562(12) 0.73557(13) 0.0266(8) Uani 1 1 d . . . . .
F2 F 0.77534(15) 0.69073(13) 0.82719(13) 0.0337(9) Uani 1 1 d . . . . .
F3 F 0.77245(16) 0.58690(15) 0.86862(13) 0.0393(9) Uani 1 1 d . . . . .
F4 F 0.70433(16) 0.50899(13) 0.81752(13) 0.0354(9) Uani 1 1 d . . . . .
F5 F 0.63713(15) 0.53276(12) 0.73003(13) 0.0284(8) Uani 1 1 d . . . . .
F6 F 0.61791(14) 0.70346(13) 0.56761(12) 0.0269(8) Uani 1 1 d . . . . .
F7 F 0.69483(16) 0.72825(14) 0.48984(13) 0.0385(9) Uani 1 1 d . . . . .
F8 F 0.81165(15) 0.69829(15) 0.49937(14) 0.0398(9) Uani 1 1 d . . . . .
F9 F 0.85298(14) 0.64909(14) 0.59305(14) 0.0357(9) Uani 1 1 d . . . . .
F10 F 0.77930(14) 0.62408(13) 0.67139(12) 0.0265(8) Uani 1 1 d . . . . .
F11 F 0.51009(14) 0.64175(13) 0.63036(13) 0.0295(8) Uani 1 1 d . . . . .
F12 F 0.45771(14) 0.56297(14) 0.57187(13) 0.0348(9) Uani 1 1 d . . . . .
F13 F 0.52084(16) 0.47081(13) 0.54420(14) 0.0381(9) Uani 1 1 d . . . . .
F14 F 0.64039(16) 0.46433(12) 0.57092(13) 0.0335(9) Uani 1 1 d . . . . .
F15 F 0.69326(13) 0.54205(12) 0.63158(12) 0.0238(7) Uani 1 1 d . . . . .
F16 F 0.71893(14) 0.47276(12) 0.34173(13) 0.0261(8) Uani 1 1 d . . . . .
F17 F 0.64762(15) 0.50272(14) 0.42086(14) 0.0347(9) Uani 1 1 d . . . . .
F18 F 0.69338(16) 0.55193(14) 0.51309(14) 0.0398(9) Uani 1 1 d . . . . .
F19 F 0.81408(16) 0.56468(14) 0.52613(13) 0.0358(9) Uani 1 1 d . . . . .
F20 F 0.88773(15) 0.53197(13) 0.44952(13) 0.0306(8) Uani 1 1 d . . . . .
F21 F 0.80416(14) 0.38404(12) 0.38139(13) 0.0300(8) Uani 1 1 d . . . . .
F22 F 0.85168(17) 0.30941(14) 0.45021(15) 0.0461(10) Uani 1 1 d . . . . .
F23 F 0.96892(19) 0.31764(15) 0.48416(16) 0.0553(12) Uani 1 1 d . . . . .
F24 F 1.03733(17) 0.40324(16) 0.44810(16) 0.0501(11) Uani 1 1 d . . . . .
F25 F 0.99072(15) 0.47821(14) 0.38101(14) 0.0344(9) Uani 1 1 d . . . . .
F26 F 0.86365(14) 0.37671(12) 0.28068(13) 0.0288(8) Uani 1 1 d . . . . .
F27 F 0.80001(15) 0.35533(12) 0.18993(13) 0.0316(8) Uani 1 1 d . . . . .
F28 F 0.73266(15) 0.43497(14) 0.14071(13) 0.0354(9) Uani 1 1 d . . . . .
F29 F 0.72699(15) 0.53716(13) 0.18664(13) 0.0332(8) Uani 1 1 d . . . . .
F30 F 0.78737(15) 0.55863(12) 0.27970(12) 0.0267(8) Uani 1 1 d . . . . .
Nb1 Nb 0.48877(2) 0.73347(2) 0.78370(2) 0.01486(13) Uani 1 1 d . . . . .
Nb2 Nb 1.00779(2) 0.58217(2) 0.23115(2) 0.01750(13) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C2 C1 C4 118.1(5) . . ?
N1 C1 C2 120.9(5) . . ?
N1 C1 C4 121.0(5) . . ?
C1 C2 H2 115.6 . . ?
C1 C2 C3 128.8(5) . . ?
C3 C2 H2 115.6 . . ?
C2 C3 C5 115.4(5) . . ?
N2 C3 C2 124.3(5) . . ?
N2 C3 C5 120.2(5) . . ?
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 . . ?
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 . . ?
C7 C6 C11 121.9(5) . . ?
C7 C6 N1 120.5(5) . . ?
C11 C6 N1 117.6(5) . . ?
C6 C7 C12 123.2(5) . . ?
C8 C7 C6 118.8(5) . . ?
C8 C7 C12 117.9(5) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.9(5) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(5) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 119.0 . . ?
C9 C10 C11 122.1(5) . . ?
C11 C10 H10 119.0 . . ?
C6 C11 C15 122.2(5) . . ?
C10 C11 C6 116.5(5) . . ?
C10 C11 C15 121.2(5) . . ?
C7 C12 H12 107.8 . . ?
C7 C12 C13 111.0(4) . . ?
C13 C12 H12 107.8 . . ?
C14 C12 C7 112.8(5) . . ?
C14 C12 H12 107.8 . . ?
C14 C12 C13 109.4(4) . . ?
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 . . ?
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 . . ?
C11 C15 H15 107.2 . . ?
C11 C15 C16 111.5(5) . . ?
C11 C15 C17 114.3(5) . . ?
C16 C15 H15 107.2 . . ?
C17 C15 H15 107.2 . . ?
C17 C15 C16 108.9(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 . . ?
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 . . ?
C19 C18 N2 117.9(5) . . ?
C23 C18 C19 121.6(5) . . ?
C23 C18 N2 120.3(5) . . ?
C18 C19 C24 122.3(5) . . ?
C20 C19 C18 117.8(5) . . ?
C20 C19 C24 119.9(5) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(5) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 121.0(5) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.9(5) . . ?
C23 C22 H22 119.6 . . ?
C18 C23 C22 117.8(5) . . ?
C18 C23 C27 121.8(5) . . ?
C22 C23 C27 120.3(5) . . ?
C19 C24 H24 108.4 . . ?
C25 C24 C19 112.7(5) . . ?
C25 C24 H24 108.4 . . ?
C26 C24 C19 110.7(5) . . ?
C26 C24 H24 108.4 . . ?
C26 C24 C25 108.2(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 . . ?
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 . . ?
C23 C27 H27 107.9 . . ?
C23 C27 C28 112.8(5) . . ?
C28 C27 H27 107.9 . . ?
C29 C27 C23 110.4(5) . . ?
C29 C27 H27 107.9 . . ?
C29 C27 C28 109.9(5) . . ?
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 . . ?
C31 C30 C35 121.2(4) . . ?
C31 C30 N3 119.2(5) . . ?
C35 C30 N3 119.5(5) . . ?
C30 C31 C36 124.4(5) . . ?
C32 C31 C30 117.0(5) . . ?
C32 C31 C36 118.5(5) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 C31 122.0(6) . . ?
C33 C32 H32 119.0 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.5(5) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 119.5 . . ?
C33 C34 C35 120.9(6) . . ?
C35 C34 H34 119.5 . . ?
C30 C35 C39 124.0(4) . . ?
C34 C35 C30 118.2(5) . . ?
C34 C35 C39 117.7(5) . . ?
C31 C36 H36 108.2 . . ?
C31 C36 C37 108.5(5) . . ?
C31 C36 C38 114.5(5) . . ?
C37 C36 H36 108.2 . . ?
C38 C36 H36 108.2 . . ?
C38 C36 C37 109.2(5) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39 107.6 . . ?
C35 C39 C40 111.8(4) . . ?
C35 C39 C41 111.8(4) . . ?
C40 C39 H39 107.6 . . ?
C41 C39 H39 107.6 . . ?
C41 C39 C40 110.3(5) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C44 109.1(4) . . ?
C43 C42 C45 109.0(4) . . ?
C44 C42 C45 110.9(5) . . ?
N4 C42 C43 107.2(4) . . ?
N4 C42 C44 112.2(4) . . ?
N4 C42 C45 108.2(4) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N4 C46 Nb1 56.5(3) . . ?
O1 C46 N4 113.3(5) . . ?
O1 C46 Nb1 56.8(3) . . ?
O2 C46 N4 122.9(5) . . ?
O2 C46 O1 123.8(5) . . ?
O2 C46 Nb1 178.1(4) . . ?
C48 C47 B1 118.0(5) . . ?
C52 C47 C48 114.5(5) . . ?
C52 C47 B1 127.3(5) . . ?
C49 C48 C47 123.7(5) . . ?
F1 C48 C47 119.7(5) . . ?
F1 C48 C49 116.5(5) . . ?
C50 C49 C48 118.5(5) . . ?
F2 C49 C48 120.7(5) . . ?
F2 C49 C50 120.8(5) . . ?
C51 C50 C49 120.7(5) . . ?
F3 C50 C49 119.3(5) . . ?
F3 C50 C51 120.0(5) . . ?
C50 C51 C52 118.8(5) . . ?
F4 C51 C50 119.7(5) . . ?
F4 C51 C52 121.5(5) . . ?
C47 C52 C51 123.7(5) . . ?
F5 C52 C47 122.0(5) . . ?
F5 C52 C51 114.2(5) . . ?
C54 C53 B1 118.8(5) . . ?
C58 C53 C54 113.6(5) . . ?
C58 C53 B1 126.9(5) . . ?
C55 C54 C53 123.5(5) . . ?
F6 C54 C53 120.4(5) . . ?
F6 C54 C55 116.1(5) . . ?
C56 C55 C54 119.7(5) . . ?
F7 C55 C54 120.4(5) . . ?
F7 C55 C56 119.9(5) . . ?
C55 C56 C57 119.5(5) . . ?
F8 C56 C55 120.5(5) . . ?
F8 C56 C57 120.0(5) . . ?
C58 C57 C56 118.7(5) . . ?
F9 C57 C56 120.4(5) . . ?
F9 C57 C58 120.9(5) . . ?
C53 C58 C57 124.8(5) . . ?
F10 C58 C53 120.9(5) . . ?
F10 C58 C57 114.2(5) . . ?
C60 C59 C64 113.8(5) . . ?
C60 C59 B1 126.1(5) . . ?
C64 C59 B1 119.6(5) . . ?
C59 C60 C61 124.2(5) . . ?
F11 C60 C59 120.8(5) . . ?
F11 C60 C61 115.0(5) . . ?
C62 C61 C60 119.1(5) . . ?
F12 C61 C60 120.4(5) . . ?
F12 C61 C62 120.4(5) . . ?
C63 C62 C61 119.0(5) . . ?
F13 C62 C61 120.7(5) . . ?
F13 C62 C63 120.3(5) . . ?
C62 C63 C64 119.9(5) . . ?
F14 C63 C62 120.2(5) . . ?
F14 C63 C64 119.8(5) . . ?
C63 C64 C59 123.8(5) . . ?
F15 C64 C59 119.2(5) . . ?
F15 C64 C63 117.0(5) . . ?
C66 C65 C68 118.0(5) . . ?
N5 C65 C66 122.1(5) . . ?
N5 C65 C68 119.8(5) . . ?
C65 C66 H66 115.9 . . ?
C67 C66 C65 128.2(6) . . ?
C67 C66 H66 115.9 . . ?
C66 C67 C69 114.7(5) . . ?
N6 C67 C66 125.1(5) . . ?
N6 C67 C69 120.2(5) . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 C75 121.9(5) . . ?
C71 C70 N5 119.8(5) . . ?
C75 C70 N5 118.3(5) . . ?
C70 C71 C76 123.7(5) . . ?
C72 C71 C70 117.7(5) . . ?
C72 C71 C76 118.6(5) . . ?
C71 C72 H72 118.8 . . ?
C73 C72 C71 122.3(6) . . ?
C73 C72 H72 118.8 . . ?
C72 C73 H73 120.0 . . ?
C72 C73 C74 120.0(6) . . ?
C74 C73 H73 120.0 . . ?
C73 C74 H74 119.5 . . ?
C73 C74 C75 121.0(6) . . ?
C75 C74 H74 119.5 . . ?
C70 C75 C79 121.9(5) . . ?
C74 C75 C70 117.1(5) . . ?
C74 C75 C79 120.9(6) . . ?
C71 C76 H76 108.2 . . ?
C71 C76 C77 111.3(5) . . ?
C71 C76 C78 111.4(5) . . ?
C77 C76 H76 108.2 . . ?
C77 C76 C78 109.5(4) . . ?
C78 C76 H76 108.2 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C75 C79 H79 107.4 . . ?
C75 C79 C81 113.5(6) . . ?
C80 C79 C75 110.8(5) . . ?
C80 C79 H79 107.4 . . ?
C80 C79 C81 110.0(5) . . ?
C81 C79 H79 107.4 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C83 C82 C87 122.4(5) . . ?
C83 C82 N6 119.3(4) . . ?
C87 C82 N6 117.8(4) . . ?
C82 C83 C88 122.2(5) . . ?
C84 C83 C82 117.5(5) . . ?
C84 C83 C88 120.3(5) . . ?
C83 C84 H84 119.1 . . ?
C85 C84 C83 121.8(5) . . ?
C85 C84 H84 119.1 . . ?
C84 C85 H85 120.5 . . ?
C84 C85 C86 119.0(5) . . ?
C86 C85 H85 120.5 . . ?
C85 C86 H86 118.7 . . ?
C85 C86 C87 122.5(5) . . ?
C87 C86 H86 118.7 . . ?
C82 C87 C91 122.6(5) . . ?
C86 C87 C82 116.5(5) . . ?
C86 C87 C91 120.9(5) . . ?
C83 C88 H88 107.7 . . ?
C83 C88 C89 113.5(4) . . ?
C83 C88 C90 110.6(5) . . ?
C89 C88 H88 107.7 . . ?
C90 C88 H88 107.7 . . ?
C90 C88 C89 109.5(4) . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C87 C91 H91 107.4 . . ?
C87 C91 C92 111.2(5) . . ?
C92 C91 H91 107.4 . . ?
C93 C91 C87 112.8(5) . . ?
C93 C91 H91 107.4 . . ?
C93 C91 C92 110.4(5) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C95 C94 N7 119.9(5) . . ?
C99 C94 C95 121.0(5) . . ?
C99 C94 N7 119.0(5) . . ?
C94 C95 C100 123.1(5) . . ?
C96 C95 C94 117.9(6) . . ?
C96 C95 C100 119.0(6) . . ?
C95 C96 H96 118.8 . . ?
C95 C96 C97 122.5(6) . . ?
C97 C96 H96 118.8 . . ?
C96 C97 H97 120.4 . . ?
C98 C97 C96 119.1(6) . . ?
C98 C97 H97 120.4 . . ?
C97 C98 H98 119.0 . . ?
C97 C98 C99 122.1(6) . . ?
C99 C98 H98 119.0 . . ?
C94 C99 C103 123.3(5) . . ?
C98 C99 C94 117.2(6) . . ?
C98 C99 C103 119.4(5) . . ?
C95 C100 H100 108.3 . . ?
C95 C100 C101 112.4(5) . . ?
C95 C100 C102 110.7(5) . . ?
C101 C100 H100 108.3 . . ?
C101 C100 C102 108.7(5) . . ?
C102 C100 H100 108.3 . . ?
C100 C101 H10A 109.5 . . ?
C100 C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C100 C102 H10D 109.5 . . ?
C100 C102 H10E 109.5 . . ?
C100 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C99 C103 H103 108.3 . . ?
C99 C103 C104 109.6(5) . . ?
C99 C103 C105 114.1(5) . . ?
C104 C103 H103 108.3 . . ?
C104 C103 C105 107.9(5) . . ?
C105 C103 H103 108.3 . . ?
C103 C104 H10G 109.5 . . ?
C103 C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
H10G C104 H10H 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C103 C105 H10J 109.5 . . ?
C103 C105 H10K 109.5 . . ?
C103 C105 H10L 109.5 . . ?
H10J C105 H10K 109.5 . . ?
H10J C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?
C107 C106 C108 111.7(5) . . ?
C107 C106 C109 109.0(5) . . ?
C109 C106 C108 109.9(5) . . ?
N8 C106 C107 108.9(5) . . ?
N8 C106 C108 110.6(4) . . ?
N8 C106 C109 106.5(5) . . ?
C106 C107 H10M 109.5 . . ?
C106 C107 H10N 109.5 . . ?
C106 C107 H10O 109.5 . . ?
H10M C107 H10N 109.5 . . ?
H10M C107 H10O 109.5 . . ?
H10N C107 H10O 109.5 . . ?
C106 C108 H10P 109.5 . . ?
C106 C108 H10Q 109.5 . . ?
C106 C108 H10R 109.5 . . ?
H10P C108 H10Q 109.5 . . ?
H10P C108 H10R 109.5 . . ?
H10Q C108 H10R 109.5 . . ?
C106 C109 H10S 109.5 . . ?
C106 C109 H10T 109.5 . . ?
C106 C109 H10U 109.5 . . ?
H10S C109 H10T 109.5 . . ?
H10S C109 H10U 109.5 . . ?
H10T C109 H10U 109.5 . . ?
N8 C110 Nb2 56.4(3) . . ?
O3 C110 N8 112.8(5) . . ?
O3 C110 Nb2 56.4(3) . . ?
O4 C110 N8 123.3(5) . . ?
O4 C110 O3 123.8(5) . . ?
O4 C110 Nb2 179.3(4) . . ?
C112 C111 C116 113.4(5) . . ?
C112 C111 B2 127.3(5) . . ?
C116 C111 B2 119.0(5) . . ?
C111 C112 C113 123.7(5) . . ?
F16 C112 C111 121.5(5) . . ?
F16 C112 C113 114.8(5) . . ?
C114 C113 C112 119.3(5) . . ?
F17 C113 C112 120.1(5) . . ?
F17 C113 C114 120.6(5) . . ?
C113 C114 C115 119.9(5) . . ?
F18 C114 C113 120.9(5) . . ?
F18 C114 C115 119.1(5) . . ?
C116 C115 C114 118.7(5) . . ?
F19 C115 C114 119.8(5) . . ?
F19 C115 C116 121.4(5) . . ?
C115 C116 C111 124.8(5) . . ?
F20 C116 C111 120.1(5) . . ?
F20 C116 C115 115.0(5) . . ?
C118 C117 B2 118.9(5) . . ?
C122 C117 C118 113.5(5) . . ?
C122 C117 B2 126.9(5) . . ?
C119 C118 C117 124.3(5) . . ?
F21 C118 C117 119.2(5) . . ?
F21 C118 C119 116.5(5) . . ?
C118 C119 C120 119.4(6) . . ?
F22 C119 C118 121.1(5) . . ?
F22 C119 C120 119.4(5) . . ?
C121 C120 C119 119.3(6) . . ?
F23 C120 C119 119.7(6) . . ?
F23 C120 C121 121.0(6) . . ?
C120 C121 C122 119.5(6) . . ?
F24 C121 C120 120.4(6) . . ?
F24 C121 C122 120.1(6) . . ?
C121 C122 C117 124.0(6) . . ?
F25 C122 C117 119.7(5) . . ?
F25 C122 C121 116.3(5) . . ?
C124 C123 C128 113.9(5) . . ?
C124 C123 B2 126.9(5) . . ?
C128 C123 B2 119.1(5) . . ?
C123 C124 C125 122.5(5) . . ?
F26 C124 C123 121.6(5) . . ?
F26 C124 C125 115.9(5) . . ?
C126 C125 C124 120.7(5) . . ?
C126 C125 F27 120.0(5) . . ?
F27 C125 C124 119.3(5) . . ?
C125 C126 C127 119.9(5) . . ?
C125 C126 F28 120.7(5) . . ?
F28 C126 C127 119.3(5) . . ?
C128 C127 C126 117.5(5) . . ?
F29 C127 C126 120.5(5) . . ?
F29 C127 C128 122.0(5) . . ?
C127 C128 C123 125.4(5) . . ?
F30 C128 C123 119.1(4) . . ?
F30 C128 C127 115.5(5) . . ?
H12A C129 H12B 109.5 . . ?
H12A C129 H12C 109.5 . . ?
H12B C129 H12C 109.5 . . ?
C130 C129 H12A 109.5 . . ?
C130 C129 H12B 109.5 . . ?
C130 C129 H12C 109.5 . . ?
C129 C130 H13D 110.3 . . ?
C129 C130 H13E 110.3 . . ?
H13D C130 H13E 108.6 . . ?
O5 C130 C129 106.9(7) . . ?
O5 C130 H13D 110.3 . . ?
O5 C130 H13E 110.3 . . ?
H13F C131 H13G 108.3 . . ?
C132 C131 H13F 109.9 . . ?
C132 C131 H13G 109.9 . . ?
O5 C131 H13F 109.9 . . ?
O5 C131 H13G 109.9 . . ?
O5 C131 C132 108.9(7) . . ?
C131 C132 H13H 109.5 . . ?
C131 C132 H13I 109.5 . . ?
C131 C132 H13J 109.5 . . ?
H13H C132 H13I 109.5 . . ?
H13H C132 H13J 109.5 . . ?
H13I C132 H13J 109.5 . . ?
H13K C133 H13L 109.5 . . ?
H13K C133 H13M 109.5 . . ?
H13L C133 H13M 109.5 . . ?
C134 C133 H13K 109.5 . . ?
C134 C133 H13L 109.5 . . ?
C134 C133 H13M 109.5 . . ?
C133 C134 H13N 108.9 . . ?
C133 C134 H13O 108.9 . . ?
H13N C134 H13O 107.7 . . ?
O6 C134 C133 113.3(10) . . ?
O6 C134 H13N 108.9 . . ?
O6 C134 H13O 108.9 . . ?
H13P C135 H13Q 107.1 . . ?
C136 C135 H13P 107.6 . . ?
C136 C135 H13Q 107.6 . . ?
O6 C135 H13P 107.6 . . ?
O6 C135 H13Q 107.6 . . ?
O6 C135 C136 118.7(11) . . ?
C135 C136 H13R 109.5 . . ?
C135 C136 H13S 109.5 . . ?
C135 C136 H13T 109.5 . . ?
H13R C136 H13S 109.5 . . ?
H13R C136 H13T 109.5 . . ?
H13S C136 H13T 109.5 . . ?
C47 B1 C53 111.3(4) . . ?
C47 B1 C59 115.6(4) . . ?
C59 B1 C53 104.3(4) . . ?
O2 B1 C47 109.3(4) . . ?
O2 B1 C53 104.5(4) . . ?
O2 B1 C59 111.2(4) . . ?
C117 B2 C111 102.9(5) . . ?
C123 B2 C111 112.8(4) . . ?
C123 B2 C117 116.8(5) . . ?
O4 B2 C111 101.8(4) . . ?
O4 B2 C117 111.4(4) . . ?
O4 B2 C123 109.9(5) . . ?
C1 N1 C6 120.0(4) . . ?
C1 N1 Nb1 129.7(4) . . ?
C6 N1 Nb1 109.7(3) . . ?
C3 N2 C18 113.1(4) . . ?
C3 N2 Nb1 123.5(4) . . ?
C18 N2 Nb1 123.1(3) . . ?
C30 N3 Nb1 174.0(4) . . ?
C42 N4 Nb1 144.3(3) . . ?
C46 N4 C42 123.4(4) . . ?
C46 N4 Nb1 92.2(3) . . ?
C65 N5 C70 120.7(5) . . ?
C65 N5 Nb2 129.6(4) . . ?
C70 N5 Nb2 109.1(4) . . ?
C67 N6 C82 113.3(4) . . ?
C67 N6 Nb2 123.6(4) . . ?
C82 N6 Nb2 123.1(3) . . ?
C94 N7 Nb2 171.1(4) . . ?
C106 N8 Nb2 143.8(4) . . ?
C110 N8 C106 123.6(5) . . ?
C110 N8 Nb2 92.4(3) . . ?
C46 O1 Nb1 92.5(3) . . ?
C46 O2 B1 132.1(4) . . ?
C110 O3 Nb2 92.8(3) . . ?
C110 O4 B2 132.0(4) . . ?
C131 O5 C130 112.0(6) . . ?
C135 O6 C134 121.6(10) . . ?
N1 Nb1 C46 133.62(16) . . ?
N1 Nb1 N2 83.80(16) . . ?
N1 Nb1 N4 118.27(16) . . ?
N1 Nb1 O1 134.70(14) . . ?
N2 Nb1 C46 109.63(16) . . ?
N3 Nb1 C46 116.81(18) . . ?
N3 Nb1 N1 103.74(18) . . ?
N3 Nb1 N2 98.94(17) . . ?
N3 Nb1 N4 105.86(18) . . ?
N3 Nb1 O1 120.14(16) . . ?
N4 Nb1 C46 31.33(15) . . ?
N4 Nb1 N2 140.58(16) . . ?
N4 Nb1 O1 62.04(14) . . ?
O1 Nb1 C46 30.72(14) . . ?
O1 Nb1 N2 79.11(14) . . ?
N5 Nb2 C110 133.13(17) . . ?
N5 Nb2 N6 84.03(17) . . ?
N5 Nb2 N8 119.13(17) . . ?
N5 Nb2 O3 133.87(15) . . ?
N6 Nb2 C110 108.98(16) . . ?
N7 Nb2 C110 117.54(18) . . ?
N7 Nb2 N5 103.84(19) . . ?
N7 Nb2 N6 98.65(18) . . ?
N7 Nb2 N8 105.73(18) . . ?
N7 Nb2 O3 120.69(17) . . ?
N8 Nb2 C110 31.13(16) . . ?
N8 Nb2 N6 139.93(16) . . ?
O3 Nb2 C110 30.82(14) . . ?
O3 Nb2 N6 78.34(15) . . ?
O3 Nb2 N8 61.95(15) . . ?
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
C1 C2 1.378(8) . ?
C1 C4 1.498(8) . ?
C1 N1 1.359(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.409(7) . ?
C3 C5 1.503(7) . ?
C3 N2 1.330(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.407(7) . ?
C6 C11 1.418(7) . ?
C6 N1 1.452(7) . ?
C7 C8 1.394(7) . ?
C7 C12 1.535(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.376(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.398(8) . ?
C11 C15 1.503(8) . ?
C12 H12 1.0000 . ?
C12 C13 1.547(7) . ?
C12 C14 1.523(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.567(8) . ?
C15 C17 1.538(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.412(7) . ?
C18 C23 1.392(7) . ?
C18 N2 1.466(6) . ?
C19 C20 1.398(7) . ?
C19 C24 1.527(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.368(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.370(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.405(7) . ?
C23 C27 1.523(7) . ?
C24 H24 1.0000 . ?
C24 C25 1.524(9) . ?
C24 C26 1.503(9) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.544(7) . ?
C27 C29 1.515(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.418(7) . ?
C30 C35 1.423(7) . ?
C30 N3 1.429(6) . ?
C31 C32 1.412(7) . ?
C31 C36 1.501(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.365(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.396(7) . ?
C35 C39 1.509(7) . ?
C36 H36 1.0000 . ?
C36 C37 1.559(7) . ?
C36 C38 1.530(8) . ?
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 H39 1.0000 . ?
C39 C40 1.539(7) . ?
C39 C41 1.522(7) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.519(7) . ?
C42 C44 1.534(7) . ?
C42 C45 1.545(7) . ?
C42 N4 1.495(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 N4 1.325(6) . ?
C46 O1 1.302(6) . ?
C46 O2 1.293(6) . ?
C46 Nb1 2.547(5) . ?
C47 C48 1.391(7) . ?
C47 C52 1.376(7) . ?
C47 B1 1.646(8) . ?
C48 C49 1.388(7) . ?
C48 F1 1.358(6) . ?
C49 C50 1.368(8) . ?
C49 F2 1.345(6) . ?
C50 C51 1.367(8) . ?
C50 F3 1.363(6) . ?
C51 C52 1.389(7) . ?
C51 F4 1.339(6) . ?
C52 F5 1.357(6) . ?
C53 C54 1.396(7) . ?
C53 C58 1.375(7) . ?
C53 B1 1.672(8) . ?
C54 C55 1.395(8) . ?
C54 F6 1.348(6) . ?
C55 C56 1.354(8) . ?
C55 F7 1.340(6) . ?
C56 C57 1.386(8) . ?
C56 F8 1.340(6) . ?
C57 C58 1.384(8) . ?
C57 F9 1.334(6) . ?
C58 F10 1.365(6) . ?
C59 C60 1.372(7) . ?
C59 C64 1.391(7) . ?
C59 B1 1.649(8) . ?
C60 C61 1.388(7) . ?
C60 F11 1.363(6) . ?
C61 C62 1.374(8) . ?
C61 F12 1.349(6) . ?
C62 C63 1.366(8) . ?
C62 F13 1.341(6) . ?
C63 C64 1.374(7) . ?
C63 F14 1.350(6) . ?
C64 F15 1.354(6) . ?
C65 C66 1.386(8) . ?
C65 C68 1.521(7) . ?
C65 N5 1.347(7) . ?
C66 H66 0.9500 . ?
C66 C67 1.379(7) . ?
C67 C69 1.520(7) . ?
C67 N6 1.342(7) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.398(7) . ?
C70 C75 1.427(8) . ?
C70 N5 1.457(7) . ?
C71 C72 1.385(8) . ?
C71 C76 1.521(8) . ?
C72 H72 0.9500 . ?
C72 C73 1.371(8) . ?
C73 H73 0.9500 . ?
C73 C74 1.386(8) . ?
C74 H74 0.9500 . ?
C74 C75 1.404(8) . ?
C75 C79 1.538(8) . ?
C76 H76 1.0000 . ?
C76 C77 1.541(7) . ?
C76 C78 1.547(7) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79 1.0000 . ?
C79 C80 1.525(10) . ?
C79 C81 1.540(9) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C83 1.404(7) . ?
C82 C87 1.411(7) . ?
C82 N6 1.462(6) . ?
C83 C84 1.394(7) . ?
C83 C88 1.515(7) . ?
C84 H84 0.9500 . ?
C84 C85 1.384(7) . ?
C85 H85 0.9500 . ?
C85 C86 1.385(8) . ?
C86 H86 0.9500 . ?
C86 C87 1.397(7) . ?
C87 C91 1.523(7) . ?
C88 H88 1.0000 . ?
C88 C89 1.538(7) . ?
C88 C90 1.532(7) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91 1.0000 . ?
C91 C92 1.533(8) . ?
C91 C93 1.521(8) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 C95 1.419(8) . ?
C94 C99 1.414(8) . ?
C94 N7 1.430(6) . ?
C95 C96 1.383(8) . ?
C95 C100 1.510(8) . ?
C96 H96 0.9500 . ?
C96 C97 1.385(9) . ?
C97 H97 0.9500 . ?
C97 C98 1.372(10) . ?
C98 H98 0.9500 . ?
C98 C99 1.414(8) . ?
C99 C103 1.498(8) . ?
C100 H100 1.0000 . ?
C100 C101 1.521(8) . ?
C100 C102 1.548(8) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 H103 1.0000 . ?
C103 C104 1.529(7) . ?
C103 C105 1.551(7) . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C105 H10J 0.9800 . ?
C105 H10K 0.9800 . ?
C105 H10L 0.9800 . ?
C106 C107 1.512(8) . ?
C106 C108 1.538(8) . ?
C106 C109 1.528(8) . ?
C106 N8 1.503(7) . ?
C107 H10M 0.9800 . ?
C107 H10N 0.9800 . ?
C107 H10O 0.9800 . ?
C108 H10P 0.9800 . ?
C108 H10Q 0.9800 . ?
C108 H10R 0.9800 . ?
C109 H10S 0.9800 . ?
C109 H10T 0.9800 . ?
C109 H10U 0.9800 . ?
C110 N8 1.327(6) . ?
C110 O3 1.315(6) . ?
C110 O4 1.284(6) . ?
C110 Nb2 2.564(5) . ?
C111 C112 1.387(7) . ?
C111 C116 1.389(7) . ?
C111 B2 1.653(8) . ?
C112 C113 1.400(8) . ?
C112 F16 1.357(6) . ?
C113 C114 1.355(8) . ?
C113 F17 1.343(6) . ?
C114 C115 1.381(8) . ?
C114 F18 1.353(6) . ?
C115 C116 1.374(8) . ?
C115 F19 1.345(6) . ?
C116 F20 1.354(6) . ?
C117 C118 1.399(8) . ?
C117 C122 1.390(7) . ?
C117 B2 1.642(8) . ?
C118 C119 1.369(8) . ?
C118 F21 1.353(6) . ?
C119 C120 1.382(9) . ?
C119 F22 1.362(7) . ?
C120 C121 1.370(9) . ?
C120 F23 1.350(7) . ?
C121 C122 1.383(8) . ?
C121 F24 1.335(7) . ?
C122 F25 1.353(6) . ?
C123 C124 1.379(7) . ?
C123 C128 1.400(7) . ?
C123 B2 1.618(8) . ?
C124 C125 1.407(8) . ?
C124 F26 1.338(6) . ?
C125 C126 1.340(8) . ?
C125 F27 1.365(6) . ?
C126 C127 1.400(8) . ?
C126 F28 1.349(6) . ?
C127 C128 1.376(7) . ?
C127 F29 1.331(6) . ?
C128 F30 1.360(6) . ?
C129 H12A 0.9800 . ?
C129 H12B 0.9800 . ?
C129 H12C 0.9800 . ?
C129 C130 1.484(11) . ?
C130 H13D 0.9900 . ?
C130 H13E 0.9900 . ?
C130 O5 1.479(9) . ?
C131 H13F 0.9900 . ?
C131 H13G 0.9900 . ?
C131 C132 1.455(11) . ?
C131 O5 1.433(9) . ?
C132 H13H 0.9800 . ?
C132 H13I 0.9800 . ?
C132 H13J 0.9800 . ?
C133 H13K 0.9800 . ?
C133 H13L 0.9800 . ?
C133 H13M 0.9800 . ?
C133 C134 1.504(14) . ?
C134 H13N 0.9900 . ?
C134 H13O 0.9900 . ?
C134 O6 1.474(12) . ?
C135 H13P 0.9900 . ?
C135 H13Q 0.9900 . ?
C135 C136 1.503(16) . ?
C135 O6 1.421(11) . ?
C136 H13R 0.9800 . ?
C136 H13S 0.9800 . ?
C136 H13T 0.9800 . ?
B1 O2 1.517(7) . ?
B2 O4 1.533(7) . ?
N1 Nb1 2.076(4) . ?
N2 Nb1 2.192(4) . ?
N3 Nb1 1.759(4) . ?
N4 Nb1 2.126(4) . ?
N5 Nb2 2.077(5) . ?
N6 Nb2 2.194(4) . ?
N7 Nb2 1.766(4) . ?
N8 Nb2 2.139(5) . ?
O1 Nb1 2.133(3) . ?
O3 Nb2 2.138(4) . ?
