#------------------------------------------------------------------------------
#$Date: 2020-10-10 04:31:56 +0300 (Sat, 10 Oct 2020) $
#$Revision: 258285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/93/1559321.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_1559321
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         'C78 H118 N8 Nb2 O8, C7 H8'
_chemical_formula_sum            'C85 H126 N8 Nb2 O8'
_chemical_formula_weight         1573.75
_chemical_melting_point          451
_chemical_name_common            '[(BDI)Nb(NtBu)(μ-O2CN(tBu)CO2)]2'
_chemical_name_systematic
'bis(μ2-(tert-butyl)iminodicarboxylato)-bis(tert-butyl)imino-bis(N,N?-bis(2,6-diisopropylphenyl)-3,5-dimethyl-B-diketiminato)-diniobium(V) toluene 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             2020-05-13
_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                 111.348(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1406(16)
_cell_length_b                   25.100(3)
_cell_length_c                   22.772(3)
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      2.46
_cell_volume                     9125.0(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 0.998
_diffrn_measured_fraction_theta_max 0.994
_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  0.0901
_diffrn_reflns_av_unetI/netI     0.0966
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            71870
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.415
_diffrn_reflns_theta_min         1.257
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6712
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0702 before and 0.0511 after correction.
The Ratio of minimum to maximum transmission is 0.9007.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_description       plate
_exptl_crystal_F_000             3352
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Toluene'
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
TITL bmkxr31_0m in P2(1)/c
CELL   17.1406   25.1000   22.7720     90.00    111.35     90.00
SPGR P21/c
# Solvent Accessible Volume =      1306
# Electrons Found in S.A.V. =       329
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.189 0.531 0.752 !       6.39 eA-3
C102 0.754 0.382 0.243 !       5.03 eA-3
C103 0.305 0.892 0.297 !       4.78 eA-3
C104 0.258 0.977 0.313 !       4.48 eA-3
C105 0.317 0.563 0.827 !       4.45 eA-3
C106 0.251 0.936 0.290 !       4.29 eA-3
C107 0.821 0.078 0.781 !       4.09 eA-3
C108 0.141 0.891 0.178 !       4.03 eA-3
C109 0.785 0.366 0.273 !       3.89 eA-3
C110 0.530 0.029 0.481 !       3.72 eA-3
C111 0.900 0.411 0.336 !       3.48 eA-3
C112 0.133 0.946 0.184 !       3.46 eA-3
C113 0.596 0.960 0.528 !       2.91 eA-3
C114 0.458 0.494 0.992 !       2.77 eA-3
C115 0.377 0.489 0.000 !       2.01 eA-3
C116 0.328 0.984 0.499 !       1.91 eA-3
C117 0.340 0.026 0.476 !       1.87 eA-3
C118 0.605 0.037 0.480 !       1.83 eA-3
C119 0.721 0.507 0.159 !       1.15 eA-3
C120 0.543 0.581 0.029 !       0.99 eA-3
C121 0.761 0.994 0.671 !       0.97 eA-3
C122 0.640 0.455 0.109 !       0.94 eA-3
Q123 0.663 0.063 0.453 !       0.90 eA-3
C124 0.326 0.932 0.282 !       0.90 eA-3
C125 0.674 0.424 0.121 !       0.89 eA-3
C126 0.920 0.461 0.344 !       0.87 eA-3
C127 0.631 0.037 0.651 !       0.84 eA-3
C128 0.282 0.983 0.461 !       0.83 eA-3
C129 0.871 0.445 0.261 !       0.81 eA-3
C130 0.757 0.473 0.139 !       0.81 eA-3
C131 0.428 0.937 0.475 !       0.80 eA-3
C132 0.564 0.029 0.523 !       0.77 eA-3
Q133 0.706 0.446 0.111 !       0.77 eA-3
C134 0.294 0.643 0.750 !       0.77 eA-3
C135 0.254 0.028 0.454 !       0.76 eA-3
Q136 0.735 0.163 0.693 !       0.75 eA-3
C137 0.401 0.495 0.945 !       0.75 eA-3
C138 0.096 0.572 0.623 !       0.75 eA-3
C139 0.950 0.061 0.828 !       0.75 eA-3
C140 0.835 0.008 0.709 !       0.74 eA-3
C141 0.205 0.637 0.775 !       0.74 eA-3
C142 0.690 0.133 0.659 !       0.73 eA-3
C143 0.062 0.869 0.155 !       0.73 eA-3
C144 0.640 0.087 0.491 !       0.72 eA-3
Q145 0.537 0.571 0.071 !       0.72 eA-3
C146 0.749 0.492 0.048 !       0.71 eA-3
Q147 0.483 0.945 0.459 !       0.70 eA-3
Q148 0.672 0.021 0.463 !       0.70 eA-3
C149 0.165 0.580 0.670 !       0.70 eA-3
C150 0.390 0.568 0.053 !       0.70 eA-3
Q151 0.152 0.733 0.734 !       0.69 eA-3
C152 0.416 0.580 0.046 !       0.69 eA-3
Q153 0.918 0.131 0.726 !       0.69 eA-3
Q154 0.438 0.226 0.492 !       0.69 eA-3
Q155 0.397 0.577 0.884 !       0.69 eA-3
Q156 0.503 0.601 0.083 !       0.68 eA-3
C157 0.475 0.506 0.953 !       0.68 eA-3
Q158 0.624 0.087 0.698 !       0.68 eA-3
Q159 0.568 0.055 0.640 !       0.68 eA-3
Q160 0.717 0.407 0.158 !       0.68 eA-3
C161 0.287 0.069 0.387 !       0.68 eA-3
Q162 0.482 0.111 0.468 !       0.67 eA-3
Q163 0.156 0.086 0.035 !       0.67 eA-3
Q164 0.620 0.956 0.438 !       0.67 eA-3
Q165 0.036 0.554 0.584 !       0.67 eA-3
Q166 0.070 0.460 0.258 !       0.66 eA-3
C167 0.475 0.585 0.037 !       0.65 eA-3
Q168 0.294 0.532 0.773 !       0.65 eA-3
Q169 0.620 0.680 0.345 !       0.65 eA-3
Q170 0.596 0.580 0.002 !       0.65 eA-3
C171 0.661 0.454 0.033 !       0.65 eA-3
Q172 0.026 0.250 0.136 !       0.65 eA-3
Q173 0.382 0.412 0.971 !       0.65 eA-3
Q174 0.753 0.351 0.149 !       0.65 eA-3
C175 0.455 0.530 0.073 !       0.64 eA-3
Q176 0.369 0.546 0.796 !       0.64 eA-3
Q177 0.769 0.635 0.538 !       0.64 eA-3
Q178 0.531 0.030 0.359 !       0.64 eA-3
Q179 0.818 0.041 0.844 !       0.63 eA-3
C180 0.720 0.515 0.074 !       0.63 eA-3
Q181 0.297 0.014 0.313 !       0.63 eA-3
Q182 0.409 0.555 0.115 !       0.63 eA-3
C183 0.211 0.593 0.799 !       0.63 eA-3
Q184 0.036 0.585 0.314 !       0.63 eA-3
Q185 0.737 0.313 0.055 !       0.62 eA-3
Q186 0.145 0.498 0.650 !       0.62 eA-3
Q187 0.555 0.453 0.407 !       0.62 eA-3
C188 0.145 0.970 0.116 !       0.62 eA-3
Q189 0.607 0.219 0.548 !       0.62 eA-3
C190 0.731 0.017 0.593 !       0.62 eA-3
Q191 0.018 0.694 0.329 !       0.62 eA-3
Q192 0.480 0.960 0.426 !       0.61 eA-3
Q193 0.320 0.149 0.139 !       0.61 eA-3
Q194 0.671 0.601 0.128 !       0.61 eA-3
Q195 0.248 0.188 0.219 !       0.61 eA-3
Q196 0.733 0.429 0.117 !       0.61 eA-3
C197 0.384 0.479 0.918 !       0.61 eA-3
Q198 0.302 0.905 0.414 !       0.61 eA-3
C199 0.134 0.834 0.198 !       0.60 eA-3
;
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     961
_refine_ls_number_reflns         16734
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0468P)²+2.3240P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1179
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11211
_reflns_number_total             16734
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc03489d2.cif
_cod_data_source_block           bmkxr31_sq
_cod_original_cell_volume        9125.1(17)
_cod_database_code               1559321
_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.
;
_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:
 C12(H12), C15(H15), C24(H24), C27(H27), C51(H51), C54(H54), C63(H63), C66(H66)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C41(H41),
 C47(H47), C48(H48), C49(H49), C59(H59), C60(H60), C61(H61), C81(H81), C82(H82),
  C83(H83), C84(H84), C85(H85)
2.c 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), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C),
 C39(H39A,H39B,H39C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C52(H52A,H52B,
 H52C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C64(H64A,
 H64B,H64C), C65(H65A,H65B,H65C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C),
 C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C76(H76A,H76B,
 H76C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C)
;
_platon_squeeze_void_probe_radius 1.20
_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 -0.1409(2) 0.31393(14) 0.10459(18) 0.0157(8) Uani 1 1 d . . . . .
C2 C -0.1547(2) 0.27856(14) 0.14777(18) 0.0151(9) Uani 1 1 d . . . . .
H2 H -0.184240 0.293039 0.172169 0.018 Uiso 1 1 calc R . . . .
C3 C -0.1311(2) 0.22523(14) 0.15991(18) 0.0135(8) Uani 1 1 d . . . . .
C4 C -0.2048(2) 0.35838(16) 0.0825(2) 0.0265(10) Uani 1 1 d . . . . .
H4A H -0.199406 0.382027 0.118047 0.040 Uiso 1 1 calc GR . . . .
H4B H -0.261258 0.343133 0.066162 0.040 Uiso 1 1 calc GR . . . .
H4C H -0.194924 0.378724 0.049164 0.040 Uiso 1 1 calc GR . . . .
C5 C -0.1789(2) 0.19429(14) 0.19321(19) 0.0185(9) Uani 1 1 d . . . . .
H5A H -0.167563 0.156143 0.191721 0.028 Uiso 1 1 calc GR . . . .
H5B H -0.239040 0.200845 0.172187 0.028 Uiso 1 1 calc GR . . . .
H5C H -0.160873 0.205896 0.237249 0.028 Uiso 1 1 calc GR . . . .
C6 C -0.0758(2) 0.34522(14) 0.03425(18) 0.0141(8) Uani 1 1 d . . . . .
C7 C -0.0506(2) 0.39839(15) 0.05086(19) 0.0189(9) Uani 1 1 d . . . . .
C8 C -0.0520(2) 0.43249(16) 0.0026(2) 0.0240(10) Uani 1 1 d . . . . .
H8 H -0.037043 0.468760 0.012403 0.029 Uiso 1 1 calc R . . . .
C9 C -0.0740(2) 0.41598(16) -0.0589(2) 0.0258(10) Uani 1 1 d . . . . .
H9 H -0.072667 0.440180 -0.090561 0.031 Uiso 1 1 calc R . . . .
C10 C -0.0979(2) 0.36379(15) -0.07380(19) 0.0211(9) Uani 1 1 d . . . . .
H10 H -0.112930 0.352115 -0.116171 0.025 Uiso 1 1 calc R . . . .
C11 C -0.1007(2) 0.32785(15) -0.02804(18) 0.0163(9) Uani 1 1 d . . . . .
C12 C -0.0235(2) 0.42073(15) 0.1171(2) 0.0253(10) Uani 1 1 d . . . . .
H12 H -0.030889 0.392329 0.145438 0.030 Uiso 1 1 calc R . . . .
C13 C -0.0754(3) 0.46972(17) 0.1216(2) 0.0387(13) Uani 1 1 d . . . . .
H13A H -0.063999 0.499375 0.097923 0.058 Uiso 1 1 calc GR . . . .
H13B H -0.059992 0.480026 0.165924 0.058 Uiso 1 1 calc GR . . . .
H13C H -0.135152 0.460867 0.103900 0.058 Uiso 1 1 calc GR . . . .
C14 C 0.0699(2) 0.43615(15) 0.1407(2) 0.0266(10) Uani 1 1 d . . . . .
H14A H 0.103750 0.404265 0.142558 0.040 Uiso 1 1 calc GR . . . .
H14B H 0.086291 0.451932 0.182813 0.040 Uiso 1 1 calc GR . . . .
H14C H 0.079112 0.462047 0.111642 0.040 Uiso 1 1 calc GR . . . .
C15 C -0.1378(2) 0.27301(15) -0.04832(19) 0.0192(9) Uani 1 1 d . . . . .
H15 H -0.113380 0.248310 -0.011719 0.023 Uiso 1 1 calc R . . . .
C16 C -0.2329(2) 0.27560(17) -0.0642(2) 0.0305(11) Uani 1 1 d . . . . .
H16A H -0.244005 0.286559 -0.026645 0.046 Uiso 1 1 calc GR . . . .
H16B H -0.257503 0.240392 -0.077880 0.046 Uiso 1 1 calc GR . . . .
H16C H -0.257790 0.301486 -0.098058 0.046 Uiso 1 1 calc GR . . . .
C17 C -0.1188(2) 0.25030(17) -0.1036(2) 0.0298(10) Uani 1 1 d . . . . .
H17A H -0.147598 0.271537 -0.141448 0.045 Uiso 1 1 calc GR . . . .
H17B H -0.138398 0.213338 -0.110962 0.045 Uiso 1 1 calc GR . . . .
H17C H -0.058290 0.251392 -0.094050 0.045 Uiso 1 1 calc GR . . . .
C18 C -0.0724(2) 0.14474(14) 0.13938(18) 0.0129(8) Uani 1 1 d . . . . .
C19 C -0.1292(2) 0.12022(14) 0.08453(17) 0.0127(8) Uani 1 1 d . . . . .
C20 C -0.1308(2) 0.06455(14) 0.08179(19) 0.0166(9) Uani 1 1 d . . . . .
H20 H -0.170054 0.047288 0.046100 0.020 Uiso 1 1 calc R . . . .
C21 C -0.0768(2) 0.03431(15) 0.12974(19) 0.0197(9) Uani 1 1 d . . . . .
H21 H -0.077519 -0.003410 0.126197 0.024 Uiso 1 1 calc R . . . .
C22 C -0.0216(2) 0.05850(15) 0.18282(18) 0.0181(9) Uani 1 1 d . . . . .
H22 H 0.015242 0.037051 0.215583 0.022 Uiso 1 1 calc R . . . .
C23 C -0.0185(2) 0.11366(14) 0.18971(18) 0.0151(9) Uani 1 1 d . . . . .
C24 C -0.1900(2) 0.15149(15) 0.03054(18) 0.0170(9) Uani 1 1 d . . . . .
H24 H -0.172379 0.189697 0.036503 0.020 Uiso 1 1 calc R . . . .
C25 C -0.2793(2) 0.14833(16) 0.0306(2) 0.0249(10) Uani 1 1 d . . . . .
H25A H -0.298023 0.111135 0.025579 0.037 Uiso 1 1 calc GR . . . .
H25B H -0.316972 0.169564 -0.004400 0.037 Uiso 1 1 calc GR . . . .
H25C H -0.280131 0.162260 0.070554 0.037 Uiso 1 1 calc GR . . . .
C26 C -0.1892(2) 0.13367(16) -0.03331(19) 0.0253(10) Uani 1 1 d . . . . .
H26A H -0.133593 0.140092 -0.034878 0.038 Uiso 1 1 calc GR . . . .
H26B H -0.231160 0.153911 -0.066917 0.038 Uiso 1 1 calc GR . . . .
H26C H -0.202286 0.095583 -0.039118 0.038 Uiso 1 1 calc GR . . . .
C27 C 0.0379(2) 0.13752(15) 0.25165(18) 0.0164(9) Uani 1 1 d . . . . .
H27 H 0.040641 0.176878 0.245879 0.020 Uiso 1 1 calc R . . . .
C28 C 0.0018(2) 0.12754(16) 0.30317(19) 0.0233(10) Uani 1 1 d . . . . .
H28A H -0.053917 0.143791 0.290746 0.035 Uiso 1 1 calc GR . . . .
H28B H 0.038788 0.143364 0.342882 0.035 Uiso 1 1 calc GR . . . .
H28C H -0.002705 0.089103 0.308806 0.035 Uiso 1 1 calc GR . . . .
C29 C 0.1278(2) 0.11528(15) 0.27432(19) 0.0224(10) Uani 1 1 d . . . . .
H29A H 0.127119 0.077405 0.284565 0.034 Uiso 1 1 calc GR . . . .
H29B H 0.162973 0.134776 0.311939 0.034 Uiso 1 1 calc GR . . . .
H29C H 0.150625 0.119512 0.240875 0.034 Uiso 1 1 calc GR . . . .
C30 C 0.0851(2) 0.29692(15) 0.27293(19) 0.0195(9) Uani 1 1 d . . . . .
C31 C 0.0211(2) 0.28159(15) 0.30264(19) 0.0229(10) Uani 1 1 d . . . . .
H31A H -0.032570 0.298958 0.279503 0.034 Uiso 1 1 calc GR . . . .
H31B H 0.041412 0.293156 0.346761 0.034 Uiso 1 1 calc GR . . . .
H31C H 0.013444 0.242845 0.300639 0.034 Uiso 1 1 calc GR . . . .
C32 C 0.0980(3) 0.35763(15) 0.2762(2) 0.0301(11) Uani 1 1 d . . . . .
H32A H 0.134955 0.367458 0.253672 0.045 Uiso 1 1 calc GR . . . .
H32B H 0.123579 0.368707 0.320364 0.045 Uiso 1 1 calc GR . . . .
H32C H 0.043805 0.375415 0.256597 0.045 Uiso 1 1 calc GR . . . .
C33 C 0.1686(2) 0.26881(17) 0.3052(2) 0.0283(10) Uani 1 1 d . . . . .
H33A H 0.160729 0.230236 0.299300 0.042 Uiso 1 1 calc GR . . . .
H33B H 0.189941 0.277116 0.350307 0.042 Uiso 1 1 calc GR . . . .
H33C H 0.208867 0.280995 0.286613 0.042 Uiso 1 1 calc GR . . . .
C34 C 0.0856(2) 0.17181(14) 0.09346(18) 0.0122(8) Uani 1 1 d . . . . .
C35 C 0.2146(2) 0.12269(14) 0.12508(19) 0.0145(8) Uani 1 1 d . . . . .
C36 C 0.1018(2) 0.10396(15) 0.01746(19) 0.0179(9) Uani 1 1 d . . . . .
C37 C 0.0241(2) 0.07288(16) 0.0147(2) 0.0277(10) Uani 1 1 d . . . . .
H37A H 0.038483 0.048730 0.050949 0.042 Uiso 1 1 calc GR . . . .
H37B H 0.003186 0.052147 -0.024390 0.042 Uiso 1 1 calc GR . . . .
H37C H -0.019376 0.097789 0.015877 0.042 Uiso 1 1 calc GR . . . .
C38 C 0.0842(3) 0.14121(17) -0.0382(2) 0.0346(11) Uani 1 1 d . . . . .
H38A H 0.039463 0.166019 -0.039597 0.052 Uiso 1 1 calc GR . . . .
H38B H 0.066805 0.120400 -0.077304 0.052 Uiso 1 1 calc GR . . . .
H38C H 0.135100 0.161291 -0.033792 0.052 Uiso 1 1 calc GR . . . .
C39 C 0.1685(2) 0.06444(17) 0.0174(2) 0.0403(13) Uani 1 1 d . . . . .
H39A H 0.219631 0.083657 0.020492 0.060 Uiso 1 1 calc GR . . . .
H39B H 0.148501 0.043775 -0.021793 0.060 Uiso 1 1 calc GR . . . .
H39C H 0.180600 0.040310 0.053468 0.060 Uiso 1 1 calc GR . . . .
C40 C 0.5321(2) 0.11990(14) 0.14747(18) 0.0147(8) Uani 1 1 d . . . . .
C41 C 0.5825(2) 0.15589(15) 0.19310(18) 0.0167(9) Uani 1 1 d . . . . .
H41 H 0.633321 0.141784 0.222098 0.020 Uiso 1 1 calc R . . . .
C42 C 0.5675(2) 0.20927(15) 0.20126(18) 0.0157(9) Uani 1 1 d . . . . .
C43 C 0.5801(2) 0.07802(15) 0.12584(19) 0.0210(9) Uani 1 1 d . . . . .
H43A H 0.543813 0.047216 0.108762 0.031 Uiso 1 1 calc GR . . . .
H43B H 0.629450 0.066733 0.161750 0.031 Uiso 1 1 calc GR . . . .
H43C H 0.597986 0.093174 0.093105 0.031 Uiso 1 1 calc GR . . . .
C44 C 0.6414(2) 0.24085(15) 0.24339(19) 0.0232(10) Uani 1 1 d . . . . .
H44A H 0.642041 0.275846 0.224500 0.035 Uiso 1 1 calc GR . . . .
H44B H 0.693270 0.221765 0.248303 0.035 Uiso 1 1 calc GR . . . .
H44C H 0.636947 0.245482 0.284795 0.035 Uiso 1 1 calc GR . . . .
C45 C 0.40754(19) 0.08443(14) 0.07301(17) 0.0115(8) Uani 1 1 d . . . . .
C46 C 0.3860(2) 0.03487(14) 0.09194(19) 0.0165(9) Uani 1 1 d . . . . .
C47 C 0.3549(2) -0.00383(15) 0.0454(2) 0.0229(10) Uani 1 1 d . . . . .
H47 H 0.342088 -0.038111 0.057166 0.027 Uiso 1 1 calc R . . . .
C48 C 0.3419(2) 0.00584(16) -0.0172(2) 0.0251(10) Uani 1 1 d . . . . .
H48 H 0.320415 -0.021415 -0.047840 0.030 Uiso 1 1 calc R . . . .
C49 C 0.3602(2) 0.05466(15) -0.03470(19) 0.0207(9) Uani 1 1 d . . . . .
H49 H 0.350553 0.061361 -0.077847 0.025 Uiso 1 1 calc R . . . .
C50 C 0.3931(2) 0.09535(14) 0.00973(18) 0.0155(9) Uani 1 1 d . . . . .
C51 C 0.3964(2) 0.02331(15) 0.1595(2) 0.0253(10) Uani 1 1 d . . . . .
H51 H 0.388306 0.057722 0.178732 0.030 Uiso 1 1 calc R . . . .
C52 C 0.3319(2) -0.01613(16) 0.1662(2) 0.0332(11) Uani 1 1 d . . . . .
H52A H 0.275637 -0.005531 0.138122 0.050 Uiso 1 1 calc GR . . . .
H52B H 0.334446 -0.016117 0.209939 0.050 Uiso 1 1 calc GR . . . .
H52C H 0.344278 -0.051961 0.154925 0.050 Uiso 1 1 calc GR . . . .
C53 C 0.4842(2) 0.00278(17) 0.1991(2) 0.0363(12) Uani 1 1 d . . . . .
H53A H 0.499552 -0.026116 0.176492 0.055 Uiso 1 1 calc GR . . . .
H53B H 0.484340 -0.010541 0.239631 0.055 Uiso 1 1 calc GR . . . .
H53C H 0.524736 0.031905 0.206567 0.055 Uiso 1 1 calc GR . . . .
C54 C 0.4138(2) 0.14846(16) -0.01217(19) 0.0221(9) Uani 1 1 d . . . . .
H54 H 0.436178 0.172126 0.025616 0.026 Uiso 1 1 calc R . . . .
C55 C 0.3365(2) 0.17529(17) -0.0590(2) 0.0315(11) Uani 1 1 d . . . . .
H55A H 0.312757 0.152703 -0.096394 0.047 Uiso 1 1 calc GR . . . .
H55B H 0.352207 0.209875 -0.071346 0.047 Uiso 1 1 calc GR . . . .
H55C H 0.294844 0.180555 -0.039346 0.047 Uiso 1 1 calc GR . . . .
C56 C 0.4822(2) 0.14277(19) -0.0403(2) 0.0352(12) Uani 1 1 d . . . . .
H56A H 0.531775 0.125932 -0.009390 0.053 Uiso 1 1 calc GR . . . .
H56B H 0.497287 0.178084 -0.051237 0.053 Uiso 1 1 calc GR . . . .
H56C H 0.461371 0.120664 -0.078369 0.053 Uiso 1 1 calc GR . . . .
C57 C 0.4902(2) 0.29002(14) 0.16550(18) 0.0142(8) Uani 1 1 d . . . . .
C58 C 0.4977(2) 0.31163(15) 0.11049(19) 0.0177(9) Uani 1 1 d . . . . .
C59 C 0.4914(2) 0.36675(16) 0.1020(2) 0.0302(11) Uani 1 1 d . . . . .
H59 H 0.495911 0.381867 0.065142 0.036 Uiso 1 1 calc R . . . .
C60 C 0.4788(3) 0.39960(17) 0.1461(3) 0.0443(13) Uani 1 1 d . . . . .
H60 H 0.474093 0.437001 0.139358 0.053 Uiso 1 1 calc R . . . .
C61 C 0.4730(3) 0.37846(17) 0.1995(2) 0.0337(11) Uani 1 1 d . . . . .
H61 H 0.464358 0.401674 0.229533 0.040 Uiso 1 1 calc R . . . .
C62 C 0.4794(2) 0.32380(16) 0.2115(2) 0.0229(10) Uani 1 1 d . . . . .
C63 C 0.5136(2) 0.27699(15) 0.06169(19) 0.0184(9) Uani 1 1 d . . . . .
H63 H 0.483542 0.242526 0.059849 0.022 Uiso 1 1 calc R . . . .
C64 C 0.4820(3) 0.3003(2) -0.0041(2) 0.0434(13) Uani 1 1 d . . . . .
H64A H 0.423002 0.310362 -0.015898 0.065 Uiso 1 1 calc GR . . . .
H64B H 0.487478 0.273830 -0.033926 0.065 Uiso 1 1 calc GR . . . .
H64C H 0.515076 0.331972 -0.004979 0.065 Uiso 1 1 calc GR . . . .
C65 C 0.6054(3) 0.2643(2) 0.0794(3) 0.0593(17) Uani 1 1 d . . . . .
H65A H 0.637149 0.297530 0.084053 0.089 Uiso 1 1 calc GR . . . .
H65B H 0.613188 0.242491 0.046243 0.089 Uiso 1 1 calc GR . . . .
H65C H 0.625476 0.244687 0.119314 0.089 Uiso 1 1 calc GR . . . .
C66 C 0.4776(2) 0.30417(16) 0.27408(19) 0.0218(9) Uani 1 1 d . . . . .
H66 H 0.479310 0.264350 0.274124 0.026 Uiso 1 1 calc R . . . .
C67 C 0.3984(2) 0.32170(17) 0.2846(2) 0.0289(11) Uani 1 1 d . . . . .
H67A H 0.397253 0.360651 0.287084 0.043 Uiso 1 1 calc GR . . . .
H67B H 0.398020 0.306327 0.324078 0.043 Uiso 1 1 calc GR . . . .
H67C H 0.348992 0.309350 0.249437 0.043 Uiso 1 1 calc GR . . . .
C68 C 0.5541(2) 0.32442(18) 0.3291(2) 0.0315(11) Uani 1 1 d . . . . .
H68A H 0.604833 0.318430 0.319675 0.047 Uiso 1 1 calc GR . . . .
H68B H 0.558600 0.305158 0.367622 0.047 Uiso 1 1 calc GR . . . .
H68C H 0.547757 0.362605 0.335129 0.047 Uiso 1 1 calc GR . . . .
C69 C 0.4206(2) 0.14646(16) 0.29757(18) 0.0225(9) Uani 1 1 d . . . . .
C70 C 0.3553(2) 0.1775(2) 0.3155(2) 0.0404(12) Uani 1 1 d . . . . .
H70A H 0.364322 0.215805 0.312736 0.061 Uiso 1 1 calc GR . . . .
H70B H 0.360960 0.168367 0.358710 0.061 Uiso 1 1 calc GR . . . .
H70C H 0.298960 0.168059 0.286500 0.061 Uiso 1 1 calc GR . . . .
C71 C 0.5098(2) 0.16178(17) 0.34115(19) 0.0299(11) Uani 1 1 d . . . . .
H71A H 0.550555 0.143972 0.326861 0.045 Uiso 1 1 calc GR . . . .
H71B H 0.518758 0.150669 0.384385 0.045 Uiso 1 1 calc GR . . . .
H71C H 0.516775 0.200464 0.339977 0.045 Uiso 1 1 calc GR . . . .
C72 C 0.4082(3) 0.08685(17) 0.3008(2) 0.0416(13) Uani 1 1 d . . . . .
H72A H 0.353091 0.076896 0.270211 0.062 Uiso 1 1 calc GR . . . .
H72B H 0.411599 0.077161 0.343306 0.062 Uiso 1 1 calc GR . . . .
H72C H 0.451921 0.067990 0.290814 0.062 Uiso 1 1 calc GR . . . .
C73 C 0.2873(2) 0.26394(14) 0.10361(18) 0.0122(8) Uani 1 1 d . . . . .
C74 C 0.1765(2) 0.31152(14) 0.12074(18) 0.0127(8) Uani 1 1 d . . . . .
C75 C 0.1971(2) 0.32278(15) 0.01518(18) 0.0184(9) Uani 1 1 d . . . . .
C76 C 0.1439(2) 0.37218(15) 0.0125(2) 0.0243(10) Uani 1 1 d . . . . .
H76A H 0.093498 0.361939 0.020546 0.036 Uiso 1 1 calc GR . . . .
H76B H 0.127629 0.388547 -0.029314 0.036 Uiso 1 1 calc GR . . . .
H76C H 0.176391 0.397770 0.044602 0.036 Uiso 1 1 calc GR . . . .
C77 C 0.2720(2) 0.33903(19) -0.0007(2) 0.0416(13) Uani 1 1 d . . . . .
H77A H 0.306620 0.364097 0.031124 0.062 Uiso 1 1 calc GR . . . .
H77B H 0.252855 0.356126 -0.042266 0.062 Uiso 1 1 calc GR . . . .
H77C H 0.305227 0.307389 -0.001365 0.062 Uiso 1 1 calc GR . . . .
C78 C 0.1457(3) 0.28084(17) -0.0304(2) 0.0342(11) Uani 1 1 d . . . . .
H78A H 0.180656 0.249458 -0.028359 0.051 Uiso 1 1 calc GR . . . .
H78B H 0.125540 0.295277 -0.073379 0.051 Uiso 1 1 calc GR . . . .
H78C H 0.097828 0.270675 -0.019118 0.051 Uiso 1 1 calc GR . . . .
C79 C 0.2983(3) 0.5398(3) 0.1454(3) 0.087(2) Uani 1 1 d . . . . .
H79A H 0.252400 0.559623 0.114343 0.130 Uiso 1 1 calc GR . . . .
H79B H 0.312374 0.508802 0.125026 0.130 Uiso 1 1 calc GR . . . .
H79C H 0.347425 0.562937 0.162458 0.130 Uiso 1 1 calc GR . . . .
C80 C 0.2713(3) 0.5213(2) 0.1984(2) 0.0457(14) Uani 1 1 d . . . . .
C81 C 0.2885(3) 0.4698(2) 0.2220(3) 0.0469(14) Uani 1 1 d . . . . .
H81 H 0.316218 0.445779 0.203898 0.056 Uiso 1 1 calc R . . . .
C82 C 0.2664(2) 0.45340(19) 0.2701(3) 0.0408(13) Uani 1 1 d . . . . .
H82 H 0.279714 0.418237 0.286056 0.049 Uiso 1 1 calc R . . . .
C83 C 0.2243(2) 0.48763(17) 0.2968(2) 0.0299(11) Uani 1 1 d . . . . .
H83 H 0.209055 0.475903 0.330827 0.036 Uiso 1 1 calc R . . . .
C84 C 0.2049(2) 0.53825(16) 0.2735(2) 0.0279(11) Uani 1 1 d . . . . .
H84 H 0.175809 0.561778 0.291017 0.034 Uiso 1 1 calc R . . . .
C85 C 0.2283(2) 0.55485(19) 0.2242(2) 0.0374(12) Uani 1 1 d . . . . .
H85 H 0.214462 0.589850 0.207831 0.045 Uiso 1 1 calc R . . . .
N1 N -0.07867(16) 0.30812(11) 0.08301(14) 0.0125(7) Uani 1 1 d . . . . .
N2 N -0.07179(16) 0.20228(11) 0.14317(14) 0.0114(7) Uani 1 1 d . . . . .
N3 N 0.05335(16) 0.28062(11) 0.20695(14) 0.0112(7) Uani 1 1 d . . . . .
N4 N 0.13148(16) 0.13447(12) 0.07851(15) 0.0148(7) Uani 1 1 d . . . . .
N5 N 0.44932(16) 0.12391(11) 0.12106(14) 0.0101(7) Uani 1 1 d . . . . .
N6 N 0.49262(16) 0.23259(11) 0.17303(14) 0.0112(7) Uani 1 1 d . . . . .
N7 N 0.40908(16) 0.16054(11) 0.23315(14) 0.0134(7) Uani 1 1 d . . . . .
N8 N 0.22675(16) 0.30123(11) 0.08145(14) 0.0128(7) Uani 1 1 d . . . . .
O1 O 0.11395(13) 0.19186(9) 0.15050(12) 0.0133(6) Uani 1 1 d . . . . .
O2 O 0.01683(13) 0.19011(9) 0.05502(12) 0.0139(6) Uani 1 1 d . . . . .
O3 O 0.27349(13) 0.14400(9) 0.10894(12) 0.0142(6) Uani 1 1 d . . . . .
O4 O 0.22324(15) 0.09478(11) 0.16980(14) 0.0249(7) Uani 1 1 d . . . . .
O5 O 0.30709(13) 0.24767(9) 0.16161(11) 0.0126(5) Uani 1 1 d . . . . .
O6 O 0.32480(13) 0.24250(9) 0.07073(11) 0.0139(6) Uani 1 1 d . . . . .
O7 O 0.10072(13) 0.29280(9) 0.09442(11) 0.0129(6) Uani 1 1 d . . . . .
O8 O 0.20627(14) 0.33491(10) 0.16967(13) 0.0195(6) Uani 1 1 d . . . . .
Nb1 Nb 0.02448(2) 0.25335(2) 0.13138(2) 0.01036(9) Uani 1 1 d . . . . .
Nb2 Nb 0.38197(2) 0.18398(2) 0.15565(2) 0.01058(9) 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'
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 114.3(3) . . ?
N1 C1 C2 123.2(3) . . ?
N1 C1 C4 122.4(3) . . ?
C3 C2 C1 129.3(3) . . ?
C2 C3 C5 114.8(3) . . ?
N2 C3 C2 123.4(3) . . ?
N2 C3 C5 121.7(3) . . ?
C7 C6 N1 119.3(3) . . ?
C11 C6 C7 121.3(4) . . ?
C11 C6 N1 119.4(3) . . ?
C6 C7 C12 124.8(4) . . ?
C8 C7 C6 117.1(4) . . ?
C8 C7 C12 118.1(3) . . ?
C9 C8 C7 122.7(4) . . ?
C8 C9 C10 119.0(4) . . ?
C9 C10 C11 121.3(4) . . ?
C6 C11 C15 122.2(3) . . ?
C10 C11 C6 118.5(4) . . ?
C10 C11 C15 119.0(4) . . ?
C7 C12 C13 112.7(3) . . ?
C7 C12 C14 110.1(3) . . ?
C14 C12 C13 109.1(3) . . ?
C11 C15 C16 108.9(3) . . ?
C11 C15 C17 113.6(3) . . ?
C17 C15 C16 110.4(3) . . ?
C19 C18 C23 120.8(3) . . ?
C19 C18 N2 118.4(3) . . ?
C23 C18 N2 120.9(3) . . ?
C18 C19 C24 122.8(3) . . ?
C20 C19 C18 118.0(3) . . ?
C20 C19 C24 119.1(3) . . ?
C21 C20 C19 121.3(3) . . ?
C20 C21 C22 120.2(3) . . ?
C21 C22 C23 121.6(4) . . ?
C18 C23 C27 122.9(3) . . ?
C22 C23 C18 118.0(3) . . ?
C22 C23 C27 118.9(3) . . ?
C19 C24 C25 111.5(3) . . ?
C19 C24 C26 112.3(3) . . ?
C26 C24 C25 109.9(3) . . ?
C23 C27 C28 110.4(3) . . ?
C23 C27 C29 113.0(3) . . ?
C28 C27 C29 108.5(3) . . ?
C31 C30 C32 109.9(3) . . ?
C33 C30 C31 111.7(3) . . ?
C33 C30 C32 110.0(3) . . ?
N3 C30 C31 109.0(3) . . ?
N3 C30 C32 108.7(3) . . ?
N3 C30 C33 107.4(3) . . ?
N4 C34 Nb1 168.9(2) . . ?
O1 C34 N4 118.6(3) . . ?
O1 C34 Nb1 54.15(16) . . ?
O2 C34 N4 124.0(3) . . ?
O2 C34 O1 117.4(3) . . ?
O2 C34 Nb1 63.72(18) . . ?
O3 C35 N4 111.2(3) . . ?
O4 C35 N4 121.3(3) . . ?
O4 C35 O3 127.4(3) . . ?
C38 C36 C37 112.2(3) . . ?
C39 C36 C37 108.3(3) . . ?
C39 C36 C38 108.9(4) . . ?
N4 C36 C37 107.2(3) . . ?
N4 C36 C38 110.9(3) . . ?
N4 C36 C39 109.4(3) . . ?
C41 C40 C43 115.0(3) . . ?
N5 C40 C41 123.5(3) . . ?
N5 C40 C43 121.3(3) . . ?
C42 C41 C40 128.6(3) . . ?
C41 C42 C44 116.0(3) . . ?
N6 C42 C41 123.2(3) . . ?
N6 C42 C44 120.8(3) . . ?
C46 C45 N5 118.9(3) . . ?
C50 C45 C46 121.4(3) . . ?
C50 C45 N5 119.7(3) . . ?
C45 C46 C51 122.3(3) . . ?
C47 C46 C45 117.0(4) . . ?
C47 C46 C51 120.7(4) . . ?
C48 C47 C46 122.4(4) . . ?
C49 C48 C47 119.5(4) . . ?
C48 C49 C50 121.3(4) . . ?
C45 C50 C49 118.3(3) . . ?
C45 C50 C54 122.6(3) . . ?
C49 C50 C54 119.0(4) . . ?
C46 C51 C52 113.8(3) . . ?
C46 C51 C53 112.9(3) . . ?
C52 C51 C53 108.3(3) . . ?
C50 C54 C55 111.9(3) . . ?
C50 C54 C56 111.3(3) . . ?
C55 C54 C56 110.6(3) . . ?
C58 C57 N6 118.6(3) . . ?
C62 C57 C58 120.4(3) . . ?
C62 C57 N6 121.0(3) . . ?
C57 C58 C63 122.0(3) . . ?
C59 C58 C57 118.4(4) . . ?
C59 C58 C63 119.6(4) . . ?
C60 C59 C58 121.2(4) . . ?
C61 C60 C59 120.0(4) . . ?
C60 C61 C62 122.1(4) . . ?
C57 C62 C66 123.7(4) . . ?
C61 C62 C57 117.9(4) . . ?
C61 C62 C66 118.4(4) . . ?
C58 C63 C64 114.2(3) . . ?
C65 C63 C58 112.0(3) . . ?
C65 C63 C64 108.0(4) . . ?
C62 C66 C67 112.1(3) . . ?
C62 C66 C68 110.9(3) . . ?
C67 C66 C68 108.7(3) . . ?
C70 C69 C71 110.5(3) . . ?
C72 C69 C70 111.0(4) . . ?
C72 C69 C71 109.9(3) . . ?
N7 C69 C70 107.5(3) . . ?
N7 C69 C71 109.2(3) . . ?
N7 C69 C72 108.6(3) . . ?
N8 C73 Nb2 168.1(2) . . ?
O5 C73 N8 118.4(3) . . ?
O5 C73 Nb2 53.38(16) . . ?
O6 C73 N8 123.9(3) . . ?
O6 C73 O5 117.6(3) . . ?
O6 C73 Nb2 64.72(18) . . ?
O7 C74 N8 111.3(3) . . ?
O8 C74 N8 120.4(3) . . ?
O8 C74 O7 128.4(3) . . ?
C77 C75 C76 108.6(3) . . ?
C77 C75 C78 110.8(4) . . ?
C78 C75 C76 110.3(3) . . ?
N8 C75 C76 108.1(3) . . ?
N8 C75 C77 109.3(3) . . ?
N8 C75 C78 109.7(3) . . ?
C81 C80 C79 120.7(5) . . ?
C85 C80 C79 121.1(5) . . ?
C85 C80 C81 118.2(5) . . ?
C82 C81 C80 121.1(5) . . ?
C81 C82 C83 120.6(5) . . ?
C84 C83 C82 119.5(5) . . ?
C83 C84 C85 119.5(4) . . ?
C80 C85 C84 121.1(5) . . ?
C1 N1 C6 117.5(3) . . ?
C1 N1 Nb1 119.3(2) . . ?
C6 N1 Nb1 122.4(2) . . ?
C3 N2 C18 117.2(3) . . ?
C3 N2 Nb1 118.0(2) . . ?
C18 N2 Nb1 124.6(2) . . ?
C30 N3 Nb1 172.0(3) . . ?
C34 N4 C35 117.5(3) . . ?
C34 N4 C36 123.8(3) . . ?
C35 N4 C36 118.7(3) . . ?
C40 N5 C45 116.1(3) . . ?
C40 N5 Nb2 120.1(2) . . ?
C45 N5 Nb2 123.63(19) . . ?
C42 N6 C57 118.1(3) . . ?
C42 N6 Nb2 117.5(2) . . ?
C57 N6 Nb2 123.5(2) . . ?
C69 N7 Nb2 170.8(3) . . ?
C73 N8 C74 115.7(3) . . ?
C73 N8 C75 123.8(3) . . ?
C74 N8 C75 119.1(3) . . ?
C34 O1 Nb1 95.6(2) . . ?
C34 O2 Nb1 86.9(2) . . ?
C35 O3 Nb2 134.9(2) . . ?
C73 O5 Nb2 96.5(2) . . ?
C73 O6 Nb2 85.9(2) . . ?
C74 O7 Nb1 131.5(2) . . ?
N1 Nb1 C34 132.74(11) . . ?
N1 Nb1 O2 103.70(10) . . ?
N2 Nb1 C34 89.58(10) . . ?
N2 Nb1 N1 85.56(10) . . ?
N2 Nb1 O2 81.46(9) . . ?
N3 Nb1 C34 129.40(12) . . ?
N3 Nb1 N1 97.85(12) . . ?
N3 Nb1 N2 93.71(12) . . ?
N3 Nb1 O1 99.18(11) . . ?
N3 Nb1 O2 157.42(11) . . ?
N3 Nb1 O7 102.75(11) . . ?
O1 Nb1 C34 30.28(10) . . ?
O1 Nb1 N1 162.96(10) . . ?
O1 Nb1 N2 94.04(9) . . ?
O1 Nb1 O2 59.50(9) . . ?
O2 Nb1 C34 29.38(9) . . ?
O7 Nb1 C34 81.31(10) . . ?
O7 Nb1 N1 90.51(10) . . ?
O7 Nb1 N2 163.46(10) . . ?
O7 Nb1 O1 85.05(9) . . ?
O7 Nb1 O2 83.88(9) . . ?
N5 Nb2 C73 133.55(11) . . ?
N5 Nb2 O6 104.45(9) . . ?
N6 Nb2 C73 90.46(10) . . ?
N6 Nb2 N5 85.03(10) . . ?
N6 Nb2 O6 82.70(9) . . ?
N7 Nb2 C73 127.91(13) . . ?
N7 Nb2 N5 98.52(12) . . ?
N7 Nb2 N6 96.39(12) . . ?
N7 Nb2 O3 102.53(11) . . ?
N7 Nb2 O5 97.79(11) . . ?
N7 Nb2 O6 156.82(11) . . ?
O3 Nb2 C73 80.90(10) . . ?
O3 Nb2 N5 88.50(9) . . ?
O3 Nb2 N6 160.72(11) . . ?
O3 Nb2 O5 86.86(9) . . ?
O3 Nb2 O6 81.36(9) . . ?
O5 Nb2 C73 30.12(10) . . ?
O5 Nb2 N5 163.65(10) . . ?
O5 Nb2 N6 94.30(9) . . ?
O5 Nb2 O6 59.34(9) . . ?
O6 Nb2 C73 29.39(10) . . ?
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 1.407(5) . ?
C1 C4 1.515(5) . ?
C1 N1 1.335(4) . ?
C2 C3 1.397(5) . ?
C3 C5 1.517(5) . ?
C3 N2 1.339(4) . ?
C6 C7 1.411(5) . ?
C6 C11 1.394(5) . ?
C6 N1 1.464(5) . ?
C7 C8 1.387(5) . ?
C7 C12 1.515(5) . ?
C8 C9 1.374(6) . ?
C9 C10 1.378(5) . ?
C10 C11 1.392(5) . ?
C11 C15 1.516(5) . ?
C12 C13 1.543(5) . ?
C12 C14 1.542(5) . ?
C15 C16 1.538(5) . ?
C15 C17 1.521(5) . ?
C18 C19 1.415(5) . ?
C18 C23 1.416(5) . ?
C18 N2 1.447(4) . ?
C19 C20 1.398(5) . ?
C19 C24 1.510(5) . ?
C20 C21 1.375(5) . ?
C21 C22 1.375(5) . ?
C22 C23 1.392(5) . ?
C23 C27 1.513(5) . ?
C24 C25 1.533(5) . ?
C24 C26 1.526(5) . ?
C27 C28 1.534(5) . ?
C27 C29 1.541(5) . ?
C30 C31 1.533(5) . ?
C30 C32 1.538(5) . ?
C30 C33 1.523(5) . ?
C30 N3 1.458(5) . ?
C34 N4 1.345(4) . ?
C34 O1 1.310(4) . ?
C34 O2 1.271(4) . ?
C34 Nb1 2.586(4) . ?
C35 N4 1.463(4) . ?
C35 O3 1.308(4) . ?
C35 O4 1.200(4) . ?
C36 C37 1.525(5) . ?
C36 C38 1.515(6) . ?
C36 C39 1.515(5) . ?
C36 N4 1.504(5) . ?
C40 C41 1.410(5) . ?
C40 C43 1.523(5) . ?
C40 N5 1.329(4) . ?
C41 C42 1.389(5) . ?
C42 C44 1.506(5) . ?
C42 N6 1.342(4) . ?
C45 C46 1.409(5) . ?
C45 C50 1.398(5) . ?
C45 N5 1.456(4) . ?
C46 C47 1.392(5) . ?
C46 C51 1.512(6) . ?
C47 C48 1.384(6) . ?
C48 C49 1.360(5) . ?
C49 C50 1.403(5) . ?
C50 C54 1.510(5) . ?
C51 C52 1.532(5) . ?
C51 C53 1.535(5) . ?
C54 C55 1.522(5) . ?
C54 C56 1.535(5) . ?
C57 C58 1.413(5) . ?
C57 C62 1.411(5) . ?
C57 N6 1.450(4) . ?
C58 C59 1.396(5) . ?
C58 C63 1.512(5) . ?
C59 C60 1.376(6) . ?
C60 C61 1.363(6) . ?
C61 C62 1.395(5) . ?
C62 C66 1.519(6) . ?
C63 C64 1.513(6) . ?
C63 C65 1.509(5) . ?
C66 C67 1.528(5) . ?
C66 C68 1.533(5) . ?
C69 C70 1.536(6) . ?
C69 C71 1.537(5) . ?
C69 C72 1.517(6) . ?
C69 N7 1.451(5) . ?
C73 N8 1.352(4) . ?
C73 O5 1.304(4) . ?
C73 O6 1.270(4) . ?
C73 Nb2 2.581(4) . ?
C74 N8 1.473(5) . ?
C74 O7 1.303(4) . ?
C74 O8 1.197(4) . ?
C75 C76 1.527(5) . ?
C75 C77 1.513(5) . ?
C75 C78 1.515(5) . ?
C75 N8 1.507(5) . ?
C79 C80 1.515(7) . ?
C80 C81 1.389(7) . ?
C80 C85 1.383(7) . ?
C81 C82 1.347(7) . ?
C82 C83 1.396(6) . ?
C83 C84 1.370(5) . ?
C84 C85 1.386(6) . ?
N1 Nb1 2.193(3) . ?
N2 Nb1 2.182(3) . ?
N3 Nb1 1.748(3) . ?
N5 Nb2 2.211(3) . ?
N6 Nb2 2.167(3) . ?
N7 Nb2 1.755(3) . ?
O1 Nb1 2.106(2) . ?
O2 Nb1 2.323(2) . ?
O3 Nb2 2.039(2) . ?
O5 Nb2 2.085(2) . ?
O6 Nb2 2.340(2) . ?
O7 Nb1 2.049(2) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 1.000 0.500 653 165 ' '
2 0.500 0.500 1.000 653 165 ' '
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 3 6 6.265
