# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 2180949'
loop_
_audit_author_name
_audit_author_address
'Marc Schmidtmann'
;Carl von Ossietzky Universitaet Oldenburg
Germany
;
_audit_update_record             
;
2022-06-21 deposited with the CCDC.	2022-07-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     NbH(C20H19)2(C8H9N)
_chemical_formula_sum            'C48 H48 N Nb'
_chemical_formula_weight         731.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -0.1121 2.4826 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2019(3)
_cell_length_b                   12.2626(3)
_cell_length_c                   14.3100(4)
_cell_angle_alpha                80.0722(18)
_cell_angle_beta                 88.089(2)
_cell_angle_gamma                63.2622(18)
_cell_volume                     1881.20(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      66.66

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_F_000             768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    2.851
_shelx_estimated_absorpt_T_min   0.848
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8518
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I\mS microfocus'
_diffrn_measurement_device_type  'Bruker Photon III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24109
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.139
_diffrn_reflns_theta_max         66.595
_diffrn_reflns_theta_full        66.595
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6607
_reflns_number_gt                5657
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT V8.40A'
_computing_data_reduction        'Bruker SAINT V8.40A'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+1.2000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6607
_refine_ls_number_parameters     461
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.0931
_refine_ls_wR_factor_gt          0.0887
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nb1 Nb 0.30524(2) 0.11083(2) 0.29063(2) 0.02087(9) Uani 1 1 d . . . . .
H H 0.168(4) 0.156(4) 0.226(3) 0.058(12) Uiso 1 1 d . . . . .
N1 N 0.3848(2) -0.0303(2) 0.24110(16) 0.0229(5) Uani 1 1 d . . . . .
C1 C 0.2637(3) -0.0217(2) 0.42520(17) 0.0184(6) Uani 1 1 d . . . . .
C2 C 0.1534(3) 0.0874(3) 0.39952(18) 0.0207(6) Uani 1 1 d . . . . .
H2 H 0.081275 0.092650 0.371593 0.025 Uiso 1 1 calc R U . . .
C3 C 0.1682(3) 0.1891(3) 0.42257(18) 0.0206(6) Uani 1 1 d . . . . .
H3 H 0.107397 0.273183 0.414252 0.025 Uiso 1 1 calc R U . . .
C4 C 0.2881(3) 0.1426(3) 0.45943(18) 0.0228(6) Uani 1 1 d . . . . .
H4 H 0.323222 0.189221 0.481488 0.027 Uiso 1 1 calc R U . . .
C5 C 0.3485(3) 0.0137(3) 0.45829(18) 0.0219(6) Uani 1 1 d . . . . .
H5 H 0.432303 -0.040221 0.476778 0.026 Uiso 1 1 calc R U . . .
C6 C 0.2912(3) -0.1549(3) 0.42288(19) 0.0210(6) Uani 1 1 d . . . . .
H6 H 0.364194 -0.189095 0.383400 0.025 Uiso 1 1 calc R U . . .
C7 C 0.3298(3) -0.2310(3) 0.5233(2) 0.0234(6) Uani 1 1 d . . . . .
C8 C 0.2696(3) -0.1852(3) 0.6025(2) 0.0280(7) Uani 1 1 d . . . . .
H8 H 0.201273 -0.105189 0.594378 0.034 Uiso 1 1 calc R U . . .
C9 C 0.3075(3) -0.2545(3) 0.6934(2) 0.0358(8) Uani 1 1 d . . . . .
H9 H 0.264166 -0.221213 0.746184 0.043 Uiso 1 1 calc R U . . .
C10 C 0.4069(4) -0.3707(3) 0.7082(2) 0.0405(9) Uani 1 1 d . . . . .
C11 C 0.4671(4) -0.4164(3) 0.6299(3) 0.0445(10) Uani 1 1 d . . . . .
H11 H 0.535535 -0.496417 0.638580 0.053 Uiso 1 1 calc R U . . .
C12 C 0.4299(3) -0.3478(3) 0.5381(2) 0.0327(7) Uani 1 1 d . . . . .
H12 H 0.473350 -0.381424 0.485425 0.039 Uiso 1 1 calc R U . . .
C13 C 0.4490(5) -0.4437(4) 0.8079(3) 0.0648(14) Uani 1 1 d . . . . .
H13A H 0.477152 -0.399251 0.844096 0.097 Uiso 1 1 calc R U . . .
H13B H 0.516731 -0.525684 0.804838 0.097 Uiso 1 1 calc R U . . .
H13C H 0.380520 -0.453375 0.839255 0.097 Uiso 1 1 calc R U . . .
C14 C 0.1868(3) -0.1634(2) 0.37480(19) 0.0212(6) Uani 1 1 d . . . . .
C15 C 0.1956(3) -0.1835(3) 0.2814(2) 0.0276(7) Uani 1 1 d . . . . .
H15 H 0.270335 -0.200615 0.250648 0.033 Uiso 1 1 calc R U . . .
C16 C 0.0965(3) -0.1788(3) 0.2324(2) 0.0302(7) Uani 1 1 d . . . . .
H16 H 0.105481 -0.194226 0.169100 0.036 Uiso 1 1 calc R U . . .
C17 C -0.0141(3) -0.1525(3) 0.2736(2) 0.0252(6) Uani 1 1 d . . . . .
C18 C -0.0214(3) -0.1377(3) 0.3681(2) 0.0258(6) Uani 1 1 d . . . . .
H18 H -0.095454 -0.123456 0.399185 0.031 Uiso 1 1 calc R U . . .
C19 C 0.0770(3) -0.1431(3) 0.41799(19) 0.0247(6) Uani 1 1 d . . . . .
H19 H 0.069373 -0.132887 0.482584 0.030 Uiso 1 1 calc R U . . .
C20 C -0.1245(3) -0.1387(3) 0.2189(2) 0.0322(7) Uani 1 1 d . . . . .
H20A H -0.119201 -0.110509 0.151262 0.048 Uiso 1 1 calc R U . . .
H20B H -0.199538 -0.077649 0.242304 0.048 Uiso 1 1 calc R U . . .
H20C H -0.126360 -0.218812 0.227541 0.048 Uiso 1 1 calc R U . . .
C21 C 0.2437(3) 0.3238(3) 0.19883(19) 0.0225(6) Uani 1 1 d . . . . .
C22 C 0.3296(3) 0.2351(3) 0.1471(2) 0.0268(7) Uani 1 1 d . . . . .
H22 H 0.312450 0.219856 0.087715 0.032 Uiso 1 1 calc R U . . .
C23 C 0.4430(3) 0.1744(3) 0.1977(2) 0.0307(7) Uani 1 1 d . . . . .
H23 H 0.516731 0.113173 0.177899 0.037 Uiso 1 1 calc R U . . .
C24 C 0.4284(3) 0.2200(3) 0.2834(2) 0.0292(7) Uani 1 1 d . . . . .
H24 H 0.489459 0.191711 0.333291 0.035 Uiso 1 1 calc R U . . .
C25 C 0.3060(3) 0.3160(3) 0.2821(2) 0.0239(6) Uani 1 1 d . . . . .
H25 H 0.272504 0.365996 0.329440 0.029 Uiso 1 1 calc R U . . .
C26 C 0.1145(3) 0.4171(3) 0.16257(19) 0.0236(6) Uani 1 1 d . . . . .
H26 H 0.086151 0.376460 0.120630 0.028 Uiso 1 1 calc R U . . .
C27 C 0.1114(3) 0.5334(3) 0.09978(19) 0.0259(7) Uani 1 1 d . . . . .
C28 C 0.2144(3) 0.5509(3) 0.0796(2) 0.0321(7) Uani 1 1 d . . . . .
H28 H 0.292040 0.490036 0.107702 0.039 Uiso 1 1 calc R U . . .
C29 C 0.2065(4) 0.6563(3) 0.0186(2) 0.0369(8) Uani 1 1 d . . . . .
H29 H 0.278787 0.666043 0.005858 0.044 Uiso 1 1 calc R U . . .
C30 C 0.0945(4) 0.7471(3) -0.0239(2) 0.0350(8) Uani 1 1 d . . . . .
C31 C -0.0079(3) 0.7292(3) -0.0033(2) 0.0343(8) Uani 1 1 d . . . . .
H31 H -0.085498 0.790112 -0.031506 0.041 Uiso 1 1 calc R U . . .
C32 C -0.0014(3) 0.6254(3) 0.0572(2) 0.0311(7) Uani 1 1 d . . . . .
H32 H -0.074086 0.616341 0.070047 0.037 Uiso 1 1 calc R U . . .
C33 C 0.0850(4) 0.8615(3) -0.0904(2) 0.0458(9) Uani 1 1 d . . . . .
H33A H 0.042981 0.870386 -0.150478 0.069 Uiso 1 1 calc R U . . .
H33B H 0.167635 0.853413 -0.102631 0.069 Uiso 1 1 calc R U . . .
H33C H 0.038325 0.934887 -0.061277 0.069 Uiso 1 1 calc R U . . .
C34 C 0.0248(3) 0.4476(3) 0.24165(19) 0.0221(6) Uani 1 1 d . . . . .
C35 C 0.0223(3) 0.5267(3) 0.30193(19) 0.0219(6) Uani 1 1 d . . . . .
H35 H 0.072484 0.568064 0.290423 0.026 Uiso 1 1 calc R U . . .
C36 C -0.0530(3) 0.5456(3) 0.37873(19) 0.0229(6) Uani 1 1 d . . . . .
H36 H -0.052439 0.598622 0.419701 0.028 Uiso 1 1 calc R U . . .
C37 C -0.1291(3) 0.4882(3) 0.3966(2) 0.0254(6) Uani 1 1 d . . . . .
C38 C -0.1291(3) 0.4126(3) 0.3345(2) 0.0279(7) Uani 1 1 d . . . . .
H38 H -0.181401 0.373570 0.344676 0.034 Uiso 1 1 calc R U . . .
C39 C -0.0539(3) 0.3934(3) 0.2581(2) 0.0254(6) Uani 1 1 d . . . . .
H39 H -0.056275 0.342136 0.216157 0.030 Uiso 1 1 calc R U . . .
C40 C -0.2106(3) 0.5062(3) 0.4804(2) 0.0336(7) Uani 1 1 d . . . . .
H40A H -0.181704 0.427907 0.525540 0.050 Uiso 1 1 calc R U . . .
H40B H -0.295358 0.532586 0.458168 0.050 Uiso 1 1 calc R U . . .
H40C H -0.207623 0.569900 0.511798 0.050 Uiso 1 1 calc R U . . .
C41 C 0.4633(3) -0.1224(3) 0.19438(18) 0.0210(6) Uani 1 1 d . . . . .
C42 C 0.5817(3) -0.2026(3) 0.23390(19) 0.0232(6) Uani 1 1 d . . . . .
C43 C 0.6628(3) -0.2941(3) 0.1855(2) 0.0296(7) Uani 1 1 d . . . . .
H43 H 0.743742 -0.347231 0.211836 0.036 Uiso 1 1 calc R U . . .
C44 C 0.6273(3) -0.3088(3) 0.0999(2) 0.0316(7) Uani 1 1 d . . . . .
H44 H 0.683065 -0.371816 0.067642 0.038 Uiso 1 1 calc R U . . .
C45 C 0.5099(3) -0.2310(3) 0.0615(2) 0.0304(7) Uani 1 1 d . . . . .
H45 H 0.485213 -0.242943 0.003430 0.037 Uiso 1 1 calc R U . . .
C46 C 0.4268(3) -0.1357(3) 0.10531(19) 0.0263(6) Uani 1 1 d . . . . .
C47 C 0.6205(3) -0.1898(3) 0.3281(2) 0.0296(7) Uani 1 1 d . . . . .
H47A H 0.609154 -0.104948 0.325330 0.044 Uiso 1 1 calc R U . . .
H47B H 0.707325 -0.248299 0.343061 0.044 Uiso 1 1 calc R U . . .
H47C H 0.570478 -0.207901 0.377471 0.044 Uiso 1 1 calc R U . . .
C48 C 0.3016(3) -0.0476(3) 0.0602(2) 0.0385(8) Uani 1 1 d . . . . .
H48A H 0.239710 -0.037332 0.107854 0.058 Uiso 1 1 calc R U . . .
H48B H 0.284063 -0.081088 0.008302 0.058 Uiso 1 1 calc R U . . .
H48C H 0.299337 0.032951 0.035073 0.058 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nb1 N1 1.818(2) . ?
Nb1 C24 2.411(3) . ?
Nb1 C23 2.423(3) . ?
Nb1 C22 2.433(3) . ?
Nb1 C5 2.447(3) . ?
Nb1 C2 2.465(3) . ?
Nb1 C1 2.490(3) . ?
Nb1 C21 2.496(3) . ?
Nb1 C4 2.499(3) . ?
Nb1 C3 2.500(3) . ?
Nb1 C25 2.502(3) . ?
Nb1 H 1.75(4) . ?
N1 C41 1.372(4) . ?
C1 C2 1.407(4) . ?
C1 C5 1.410(4) . ?
C1 C6 1.519(4) . ?
C2 C3 1.431(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.415(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C14 1.520(4) . ?
C6 C7 1.531(4) . ?
C6 H6 1.0000 . ?
C7 C12 1.388(4) . ?
C7 C8 1.390(4) . ?
C8 C9 1.390(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.381(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(6) . ?
C10 C13 1.515(5) . ?
C11 C12 1.399(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.392(4) . ?
C14 C15 1.392(4) . ?
C15 C16 1.391(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(4) . ?
C17 C20 1.508(4) . ?
C18 C19 1.388(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C25 1.400(4) . ?
C21 C22 1.425(4) . ?
C21 C26 1.514(4) . ?
C22 C23 1.395(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.407(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.424(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C34 1.520(4) . ?
C26 C27 1.535(4) . ?
C26 H26 1.0000 . ?
C27 C28 1.380(5) . ?
C27 C32 1.400(5) . ?
C28 C29 1.395(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.378(5) . ?
C30 C33 1.513(4) . ?
C31 C32 1.382(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C39 1.388(4) . ?
C34 C35 1.395(4) . ?
C35 C36 1.391(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.390(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.389(4) . ?
C37 C40 1.514(4) . ?
C38 C39 1.387(4) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.400(4) . ?
C41 C46 1.423(4) . ?
C42 C43 1.394(4) . ?
C42 C47 1.499(4) . ?
C43 C44 1.379(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.380(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.389(4) . ?
C45 H45 0.9500 . ?
C46 C48 1.503(5) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?

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
N1 Nb1 C24 110.60(11) . . ?
N1 Nb1 C23 83.82(11) . . ?
C24 Nb1 C23 33.84(11) . . ?
N1 Nb1 C22 91.38(10) . . ?
C24 Nb1 C22 55.71(10) . . ?
C23 Nb1 C22 33.40(11) . . ?
N1 Nb1 C5 97.26(10) . . ?
C24 Nb1 C5 98.24(10) . . ?
C23 Nb1 C5 123.14(11) . . ?
C22 Nb1 C5 153.89(10) . . ?
N1 Nb1 C2 108.52(10) . . ?
C24 Nb1 C2 134.85(10) . . ?
C23 Nb1 C2 167.52(10) . . ?
C22 Nb1 C2 143.89(10) . . ?
C5 Nb1 C2 54.89(10) . . ?
N1 Nb1 C1 85.70(10) . . ?
C24 Nb1 C1 131.37(10) . . ?
C23 Nb1 C1 151.90(10) . . ?
C22 Nb1 C1 172.91(10) . . ?
C5 Nb1 C1 33.18(9) . . ?
C2 Nb1 C1 32.98(9) . . ?
N1 Nb1 C21 124.11(10) . . ?
C24 Nb1 C21 55.54(10) . . ?
C23 Nb1 C21 55.60(10) . . ?
C22 Nb1 C21 33.57(9) . . ?
C5 Nb1 C21 135.70(9) . . ?
C2 Nb1 C21 115.80(9) . . ?
C1 Nb1 C21 147.30(9) . . ?
N1 Nb1 C4 130.33(10) . . ?
C24 Nb1 C4 82.70(10) . . ?
C23 Nb1 C4 116.04(10) . . ?
C22 Nb1 C4 130.97(10) . . ?
C5 Nb1 C4 33.22(9) . . ?
C2 Nb1 C4 54.62(9) . . ?
C1 Nb1 C4 54.81(9) . . ?
C21 Nb1 C4 103.24(9) . . ?
N1 Nb1 C3 139.99(10) . . ?
C24 Nb1 C3 102.08(10) . . ?
C23 Nb1 C3 134.12(10) . . ?
C22 Nb1 C3 126.75(9) . . ?
C5 Nb1 C3 54.69(9) . . ?
C2 Nb1 C3 33.49(9) . . ?
C1 Nb1 C3 54.95(9) . . ?
C21 Nb1 C3 93.19(9) . . ?
C4 Nb1 C3 32.34(10) . . ?
N1 Nb1 C25 139.18(10) . . ?
C24 Nb1 C25 33.64(10) . . ?
C23 Nb1 C25 55.37(10) . . ?
C22 Nb1 C25 54.81(10) . . ?
C5 Nb1 C25 105.45(9) . . ?
C2 Nb1 C25 112.30(9) . . ?
C1 Nb1 C25 130.39(9) . . ?
C21 Nb1 C25 32.55(9) . . ?
C4 Nb1 C25 76.24(9) . . ?
C3 Nb1 C25 80.00(9) . . ?
N1 Nb1 H 93.0(13) . . ?
C24 Nb1 H 127.4(13) . . ?
C23 Nb1 H 111.1(13) . . ?
C22 Nb1 H 78.3(13) . . ?
C5 Nb1 H 125.5(13) . . ?
C2 Nb1 H 71.1(13) . . ?
C1 Nb1 H 95.4(13) . . ?
C21 Nb1 H 72.1(13) . . ?
C4 Nb1 H 117.1(13) . . ?
C3 Nb1 H 84.7(13) . . ?
C25 Nb1 H 100.4(13) . . ?
C41 N1 Nb1 165.1(2) . . ?
C2 C1 C5 106.9(2) . . ?
C2 C1 C6 128.9(3) . . ?
C5 C1 C6 124.1(3) . . ?
C2 C1 Nb1 72.50(15) . . ?
C5 C1 Nb1 71.71(15) . . ?
C6 C1 Nb1 122.57(17) . . ?
C1 C2 C3 108.5(3) . . ?
C1 C2 Nb1 74.52(15) . . ?
C3 C2 Nb1 74.63(15) . . ?
C1 C2 H2 125.8 . . ?
C3 C2 H2 125.8 . . ?
Nb1 C2 H2 117.1 . . ?
C4 C3 C2 107.5(2) . . ?
C4 C3 Nb1 73.79(15) . . ?
C2 C3 Nb1 71.89(15) . . ?
C4 C3 H3 126.2 . . ?
C2 C3 H3 126.2 . . ?
Nb1 C3 H3 119.9 . . ?
C3 C4 C5 108.1(2) . . ?
C3 C4 Nb1 73.87(15) . . ?
C5 C4 Nb1 71.35(15) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Nb1 C4 H4 120.6 . . ?
C1 C5 C4 108.8(3) . . ?
C1 C5 Nb1 75.11(15) . . ?
C4 C5 Nb1 75.42(15) . . ?
C1 C5 H5 125.6 . . ?
C4 C5 H5 125.6 . . ?
Nb1 C5 H5 115.9 . . ?
C1 C6 C14 112.2(2) . . ?
C1 C6 C7 109.2(2) . . ?
C14 C6 C7 114.5(2) . . ?
C1 C6 H6 106.8 . . ?
C14 C6 H6 106.8 . . ?
C7 C6 H6 106.8 . . ?
C12 C7 C8 117.7(3) . . ?
C12 C7 C6 120.3(3) . . ?
C8 C7 C6 121.9(3) . . ?
C9 C8 C7 121.2(3) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C10 C9 C8 121.2(3) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C11 C10 C9 117.9(3) . . ?
C11 C10 C13 121.6(4) . . ?
C9 C10 C13 120.5(4) . . ?
C10 C11 C12 121.6(3) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C7 C12 C11 120.5(3) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 117.4(3) . . ?
C19 C14 C6 122.6(2) . . ?
C15 C14 C6 119.8(3) . . ?
C16 C15 C14 121.0(3) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C17 C16 C15 121.5(3) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C18 117.6(3) . . ?
C16 C17 C20 121.8(3) . . ?
C18 C17 C20 120.6(3) . . ?
C19 C18 C17 121.4(3) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C14 121.0(3) . . ?
C18 C19 H19 119.5 . . ?
C14 C19 H19 119.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C25 C21 C22 107.1(3) . . ?
C25 C21 C26 127.8(3) . . ?
C22 C21 C26 124.7(2) . . ?
C25 C21 Nb1 73.96(16) . . ?
C22 C21 Nb1 70.79(15) . . ?
C26 C21 Nb1 125.66(19) . . ?
C23 C22 C21 108.9(3) . . ?
C23 C22 Nb1 72.91(16) . . ?
C21 C22 Nb1 75.64(16) . . ?
C23 C22 H22 125.5 . . ?
C21 C22 H22 125.5 . . ?
Nb1 C22 H22 117.8 . . ?
C22 C23 C24 107.8(3) . . ?
C22 C23 Nb1 73.70(17) . . ?
C24 C23 Nb1 72.62(17) . . ?
C22 C23 H23 126.1 . . ?
C24 C23 H23 126.1 . . ?
Nb1 C23 H23 119.4 . . ?
C23 C24 C25 107.9(3) . . ?
C23 C24 Nb1 73.54(18) . . ?
C25 C24 Nb1 76.67(17) . . ?
C23 C24 H24 126.0 . . ?
C25 C24 H24 126.0 . . ?
Nb1 C24 H24 115.9 . . ?
C21 C25 C24 108.2(3) . . ?
C21 C25 Nb1 73.50(16) . . ?
C24 C25 Nb1 69.69(16) . . ?
C21 C25 H25 125.9 . . ?
C24 C25 H25 125.9 . . ?
Nb1 C25 H25 122.5 . . ?
C21 C26 C34 112.6(2) . . ?
C21 C26 C27 111.9(2) . . ?
C34 C26 C27 112.7(2) . . ?
C21 C26 H26 106.3 . . ?
C34 C26 H26 106.3 . . ?
C27 C26 H26 106.3 . . ?
C28 C27 C32 117.7(3) . . ?
C28 C27 C26 123.9(3) . . ?
C32 C27 C26 118.4(3) . . ?
C27 C28 C29 121.2(3) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C30 C29 C28 121.0(3) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C31 C30 C29 117.5(3) . . ?
C31 C30 C33 121.1(3) . . ?
C29 C30 C33 121.4(3) . . ?
C30 C31 C32 122.1(3) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 H31 119.0 . . ?
C31 C32 C27 120.5(3) . . ?
C31 C32 H32 119.7 . . ?
C27 C32 H32 119.7 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C34 C35 118.1(3) . . ?
C39 C34 C26 120.6(2) . . ?
C35 C34 C26 121.3(3) . . ?
C36 C35 C34 120.6(3) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C37 C36 C35 121.1(3) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C38 C37 C36 118.0(3) . . ?
C38 C37 C40 120.0(3) . . ?
C36 C37 C40 122.0(3) . . ?
C39 C38 C37 121.0(3) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C38 C39 C34 121.2(3) . . ?
C38 C39 H39 119.4 . . ?
C34 C39 H39 119.4 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N1 C41 C42 119.6(2) . . ?
N1 C41 C46 120.9(3) . . ?
C42 C41 C46 119.5(3) . . ?
C43 C42 C41 119.7(3) . . ?
C43 C42 C47 120.4(3) . . ?
C41 C42 C47 119.9(2) . . ?
C44 C43 C42 120.9(3) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C43 C44 C45 119.4(3) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
C44 C45 C46 122.0(3) . . ?
C44 C45 H45 119.0 . . ?
C46 C45 H45 119.0 . . ?
C45 C46 C41 118.3(3) . . ?
C45 C46 C48 121.4(3) . . ?
C41 C46 C48 120.2(3) . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C24 Nb1 N1 C41 -15.4(8) . . . . ?
C23 Nb1 N1 C41 5.6(8) . . . . ?
C22 Nb1 N1 C41 38.2(8) . . . . ?
C5 Nb1 N1 C41 -117.1(8) . . . . ?
C2 Nb1 N1 C41 -172.4(8) . . . . ?
C1 Nb1 N1 C41 -148.3(8) . . . . ?
C21 Nb1 N1 C41 46.2(8) . . . . ?
C4 Nb1 N1 C41 -113.6(8) . . . . ?
C3 Nb1 N1 C41 -158.1(7) . . . . ?
C25 Nb1 N1 C41 6.8(9) . . . . ?
C5 C1 C2 C3 -3.6(3) . . . . ?
C6 C1 C2 C3 174.4(2) . . . . ?
Nb1 C1 C2 C3 -67.51(18) . . . . ?
C5 C1 C2 Nb1 63.90(18) . . . . ?
C6 C1 C2 Nb1 -118.1(3) . . . . ?
C1 C2 C3 C4 1.7(3) . . . . ?
Nb1 C2 C3 C4 -65.70(18) . . . . ?
C1 C2 C3 Nb1 67.44(18) . . . . ?
C2 C3 C4 C5 0.8(3) . . . . ?
Nb1 C3 C4 C5 -63.59(19) . . . . ?
C2 C3 C4 Nb1 64.44(17) . . . . ?
C2 C1 C5 C4 4.1(3) . . . . ?
C6 C1 C5 C4 -174.0(2) . . . . ?
Nb1 C1 C5 C4 68.57(18) . . . . ?
C2 C1 C5 Nb1 -64.42(18) . . . . ?
C6 C1 C5 Nb1 117.4(2) . . . . ?
C3 C4 C5 C1 -3.1(3) . . . . ?
Nb1 C4 C5 C1 -68.36(18) . . . . ?
C3 C4 C5 Nb1 65.24(19) . . . . ?
C2 C1 C6 C14 7.9(4) . . . . ?
C5 C1 C6 C14 -174.4(2) . . . . ?
Nb1 C1 C6 C14 -85.4(3) . . . . ?
C2 C1 C6 C7 -120.2(3) . . . . ?
C5 C1 C6 C7 57.5(3) . . . . ?
Nb1 C1 C6 C7 146.54(19) . . . . ?
C1 C6 C7 C12 -135.7(3) . . . . ?
C14 C6 C7 C12 97.5(3) . . . . ?
C1 C6 C7 C8 42.3(4) . . . . ?
C14 C6 C7 C8 -84.5(3) . . . . ?
C12 C7 C8 C9 -0.6(4) . . . . ?
C6 C7 C8 C9 -178.6(3) . . . . ?
C7 C8 C9 C10 0.5(5) . . . . ?
C8 C9 C10 C11 -0.4(5) . . . . ?
C8 C9 C10 C13 178.4(3) . . . . ?
C9 C10 C11 C12 0.3(5) . . . . ?
C13 C10 C11 C12 -178.5(3) . . . . ?
C8 C7 C12 C11 0.5(5) . . . . ?
C6 C7 C12 C11 178.5(3) . . . . ?
C10 C11 C12 C7 -0.4(5) . . . . ?
C1 C6 C14 C19 -74.1(3) . . . . ?
C7 C6 C14 C19 51.1(4) . . . . ?
C1 C6 C14 C15 101.3(3) . . . . ?
C7 C6 C14 C15 -133.5(3) . . . . ?
C19 C14 C15 C16 2.3(4) . . . . ?
C6 C14 C15 C16 -173.3(3) . . . . ?
C14 C15 C16 C17 1.0(5) . . . . ?
C15 C16 C17 C18 -3.7(4) . . . . ?
C15 C16 C17 C20 175.7(3) . . . . ?
C16 C17 C18 C19 3.1(4) . . . . ?
C20 C17 C18 C19 -176.3(3) . . . . ?
C17 C18 C19 C14 0.2(4) . . . . ?
C15 C14 C19 C18 -2.9(4) . . . . ?
C6 C14 C19 C18 172.6(3) . . . . ?
C25 C21 C22 C23 -0.3(3) . . . . ?
C26 C21 C22 C23 173.5(3) . . . . ?
Nb1 C21 C22 C23 -65.9(2) . . . . ?
C25 C21 C22 Nb1 65.59(19) . . . . ?
C26 C21 C22 Nb1 -120.6(3) . . . . ?
C21 C22 C23 C24 2.5(3) . . . . ?
Nb1 C22 C23 C24 -65.1(2) . . . . ?
C21 C22 C23 Nb1 67.7(2) . . . . ?
C22 C23 C24 C25 -3.8(3) . . . . ?
Nb1 C23 C24 C25 -69.6(2) . . . . ?
C22 C23 C24 Nb1 65.8(2) . . . . ?
C22 C21 C25 C24 -2.0(3) . . . . ?
C26 C21 C25 C24 -175.6(3) . . . . ?
Nb1 C21 C25 C24 61.4(2) . . . . ?
C22 C21 C25 Nb1 -63.48(19) . . . . ?
C26 C21 C25 Nb1 123.0(3) . . . . ?
C23 C24 C25 C21 3.6(3) . . . . ?
Nb1 C24 C25 C21 -63.9(2) . . . . ?
C23 C24 C25 Nb1 67.5(2) . . . . ?
C25 C21 C26 C34 -39.3(4) . . . . ?
C22 C21 C26 C34 148.3(3) . . . . ?
Nb1 C21 C26 C34 58.0(3) . . . . ?
C25 C21 C26 C27 88.9(3) . . . . ?
C22 C21 C26 C27 -83.5(3) . . . . ?
Nb1 C21 C26 C27 -173.81(17) . . . . ?
C21 C26 C27 C28 -0.5(4) . . . . ?
C34 C26 C27 C28 127.7(3) . . . . ?
C21 C26 C27 C32 176.9(2) . . . . ?
C34 C26 C27 C32 -54.9(3) . . . . ?
C32 C27 C28 C29 -0.2(4) . . . . ?
C26 C27 C28 C29 177.1(3) . . . . ?
C27 C28 C29 C30 0.0(5) . . . . ?
C28 C29 C30 C31 0.2(5) . . . . ?
C28 C29 C30 C33 -179.8(3) . . . . ?
C29 C30 C31 C32 0.0(4) . . . . ?
C33 C30 C31 C32 180.0(3) . . . . ?
C30 C31 C32 C27 -0.3(5) . . . . ?
C28 C27 C32 C31 0.4(4) . . . . ?
C26 C27 C32 C31 -177.1(3) . . . . ?
C21 C26 C34 C39 -100.6(3) . . . . ?
C27 C26 C34 C39 131.5(3) . . . . ?
C21 C26 C34 C35 76.9(3) . . . . ?
C27 C26 C34 C35 -50.9(4) . . . . ?
C39 C34 C35 C36 3.0(4) . . . . ?
C26 C34 C35 C36 -174.7(3) . . . . ?
C34 C35 C36 C37 -1.1(4) . . . . ?
C35 C36 C37 C38 -0.9(4) . . . . ?
C35 C36 C37 C40 179.3(3) . . . . ?
C36 C37 C38 C39 1.1(4) . . . . ?
C40 C37 C38 C39 -179.1(3) . . . . ?
C37 C38 C39 C34 0.8(4) . . . . ?
C35 C34 C39 C38 -2.8(4) . . . . ?
C26 C34 C39 C38 174.8(3) . . . . ?
Nb1 N1 C41 C42 76.8(8) . . . . ?
Nb1 N1 C41 C46 -101.7(8) . . . . ?
N1 C41 C42 C43 -178.3(3) . . . . ?
C46 C41 C42 C43 0.3(4) . . . . ?
N1 C41 C42 C47 1.9(4) . . . . ?
C46 C41 C42 C47 -179.5(3) . . . . ?
C41 C42 C43 C44 -1.4(4) . . . . ?
C47 C42 C43 C44 178.4(3) . . . . ?
C42 C43 C44 C45 0.4(5) . . . . ?
C43 C44 C45 C46 1.7(5) . . . . ?
C44 C45 C46 C41 -2.7(4) . . . . ?
C44 C45 C46 C48 176.8(3) . . . . ?
N1 C41 C46 C45 -179.7(3) . . . . ?
C42 C41 C46 C45 1.7(4) . . . . ?
N1 C41 C46 C48 0.8(4) . . . . ?
C42 C41 C46 C48 -177.8(3) . . . . ?

_refine_diff_density_max         1.281
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.075



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2180951'
loop_
_audit_author_name
_audit_author_address
'Marc Schmidtmann'
;Carl von Ossietzky Universitaet Oldenburg
Germany
;
_audit_update_record             
;
2022-06-21 deposited with the CCDC.	2022-07-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     'NbO(C2H5)(C20H19)2 *~0.67C6H14'
_chemical_formula_sum            'C46 H52.33 Nb O'
_chemical_formula_weight         714.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -0.1121 2.4826 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   18.9136(15)
_cell_length_b                   6.3645(5)
_cell_length_c                   32.438(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.554(3)
_cell_angle_gamma                90
_cell_volume                     3838.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9076
_cell_measurement_theta_min      3.97
_cell_measurement_theta_max      74.80

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_F_000             1509
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.790
_shelx_estimated_absorpt_T_min   0.731
_shelx_estimated_absorpt_T_max   0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6517
_exptl_absorpt_correction_T_max  0.8290
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I\mS microfocus'
_diffrn_measurement_device_type  'Bruker Photon III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70482
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.376
_diffrn_reflns_theta_max         74.495
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7828
_reflns_number_gt                7319
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT V8.40A'
_computing_data_reduction        'Bruker SAINT V8.40A'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+3.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7828
_refine_ls_number_parameters     466
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1367
_refine_ls_wR_factor_gt          0.1343
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.806 0.250 331.6 66.8 ?
2 0.000 -0.459 0.750 331.6 66.8 ?

_smtbx_masks_special_details     ?

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nb1 Nb 0.67450(2) 0.38112(3) 0.33551(2) 0.04197(10) Uani 1 1 d . . . . .
O1 O 0.65971(9) 0.1571(3) 0.36437(6) 0.0415(4) Uani 1 1 d . . . . .
C1 C 0.77423(14) 0.4297(4) 0.39832(11) 0.0495(7) Uani 1 1 d . . . . .
C2 C 0.72210(15) 0.5912(4) 0.39664(11) 0.0498(7) Uani 1 1 d . . . . .
H2 H 0.690129 0.609319 0.415793 0.060 Uiso 1 1 calc R U . . .
C3 C 0.72570(16) 0.7206(4) 0.36174(12) 0.0596(8) Uani 1 1 d . . . . .
H3 H 0.698518 0.844957 0.354390 0.072 Uiso 1 1 calc R U . . .
C4 C 0.77519(19) 0.6365(5) 0.34017(14) 0.0650(10) Uani 1 1 d . . . . .
H4 H 0.787270 0.689592 0.314979 0.078 Uiso 1 1 calc R U . . .
C5 C 0.80507(16) 0.4544(5) 0.36265(12) 0.0609(8) Uani 1 1 d . . . . .
H5 H 0.840298 0.364567 0.354613 0.073 Uiso 1 1 calc R U . . .
C6 C 0.78969(13) 0.2527(4) 0.42993(9) 0.0451(6) Uani 1 1 d . . . . .
H6 H 0.757097 0.133759 0.418921 0.054 Uiso 1 1 calc R U . . .
C7 C 0.86664(13) 0.1728(4) 0.43337(9) 0.0443(6) Uani 1 1 d . . . . .
C8 C 0.92469(17) 0.3037(6) 0.44774(16) 0.0800(12) Uani 1 1 d . . . . .
H8 H 0.916344 0.444313 0.455430 0.096 Uiso 1 1 calc R U . . .
C9 C 0.99463(16) 0.2317(7) 0.45101(14) 0.0783(11) Uani 1 1 d . . . . .
H9 H 1.033549 0.324362 0.460599 0.094 Uiso 1 1 calc R U . . .
C10 C 1.00867(15) 0.0285(6) 0.44061(13) 0.0660(9) Uani 1 1 d . . . . .
C11 C 0.9508(2) -0.0991(5) 0.42669(19) 0.0845(15) Uani 1 1 d . . . . .
H11 H 0.958980 -0.240421 0.419405 0.101 Uiso 1 1 calc R U . . .
C12 C 0.88031(15) -0.0271(4) 0.42292(12) 0.0580(8) Uani 1 1 d . . . . .
H12 H 0.841453 -0.119349 0.412909 0.070 Uiso 1 1 calc R U . . .
C13 C 1.08571(19) -0.0457(8) 0.44503(19) 0.1007(17) Uani 1 1 d . . . . .
H13A H 1.086441 -0.198261 0.441025 0.151 Uiso 1 1 calc R U . . .
H13B H 1.112055 -0.010347 0.473069 0.151 Uiso 1 1 calc R U . . .
H13C H 1.108511 0.023444 0.423846 0.151 Uiso 1 1 calc R U . . .
C14 C 0.77433(13) 0.3069(4) 0.47302(10) 0.0487(6) Uani 1 1 d . . . . .
C15 C 0.74526(14) 0.1541(5) 0.49602(10) 0.0505(7) Uani 1 1 d . . . . .
H15 H 0.733091 0.020279 0.483793 0.061 Uiso 1 1 calc R U . . .
C16 C 0.73386(16) 0.1939(6) 0.53622(11) 0.0585(7) Uani 1 1 d . . . . .
H16 H 0.713898 0.087583 0.551166 0.070 Uiso 1 1 calc R U . . .
C17 C 0.75150(18) 0.3897(6) 0.55506(12) 0.0651(9) Uani 1 1 d . . . . .
C18 C 0.78085(18) 0.5398(6) 0.53229(12) 0.0651(9) Uani 1 1 d . . . . .
H18 H 0.793563 0.673123 0.544621 0.078 Uiso 1 1 calc R U . . .
C19 C 0.79206(15) 0.5009(5) 0.49227(11) 0.0578(8) Uani 1 1 d . . . . .
H19 H 0.812176 0.607587 0.477505 0.069 Uiso 1 1 calc R U . . .
C20 C 0.7385(3) 0.4340(9) 0.59878(14) 0.0911(13) Uani 1 1 d . . . . .
H20A H 0.687461 0.412597 0.599690 0.137 Uiso 1 1 calc R U . . .
H20B H 0.751770 0.579712 0.606338 0.137 Uiso 1 1 calc R U . . .
H20C H 0.767688 0.338628 0.618679 0.137 Uiso 1 1 calc R U . . .
C21 C 0.54145(15) 0.4020(4) 0.32300(8) 0.0421(6) Uani 1 1 d . . . . .
C22 C 0.55997(15) 0.2982(5) 0.28796(8) 0.0452(6) Uani 1 1 d . . . . .
H22 H 0.549826 0.155561 0.280503 0.054 Uiso 1 1 calc R U . . .
C23 C 0.59631(18) 0.4428(5) 0.26572(9) 0.0539(7) Uani 1 1 d . . . . .
H23 H 0.614667 0.413012 0.240985 0.065 Uiso 1 1 calc R U . . .
C24 C 0.60043(19) 0.6366(5) 0.28651(10) 0.0537(7) Uani 1 1 d . . . . .
H24 H 0.620553 0.762288 0.277874 0.064 Uiso 1 1 calc R U . . .
C25 C 0.56928(17) 0.6116(4) 0.32267(9) 0.0477(7) Uani 1 1 d . . . . .
H25 H 0.567142 0.716168 0.343298 0.057 Uiso 1 1 calc R U . . .
C26 C 0.50439(14) 0.3022(4) 0.35542(7) 0.0393(5) Uani 1 1 d . . . . .
H26 H 0.522087 0.154570 0.360314 0.047 Uiso 0.5 1 calc R U P A 1
H26A H 0.527539 0.161429 0.361357 0.047 Uiso 0.5 1 calc R U P B 2
C27 C 0.51958(15) 0.4210(4) 0.39699(8) 0.0425(6) Uani 1 1 d . . . . .
C28 C 0.4850(2) 0.6085(5) 0.40245(9) 0.0599(9) Uani 1 1 d . . . . .
H28 H 0.448031 0.658580 0.380855 0.072 Uiso 1 1 calc R U . . .
C29 C 0.5041(2) 0.7241(5) 0.43924(10) 0.0640(9) Uani 1 1 d . . . . .
H29 H 0.480585 0.853778 0.442068 0.077 Uiso 1 1 calc R U . . .
C30 C 0.55651(17) 0.6541(5) 0.47175(9) 0.0524(7) Uani 1 1 d . . . . .
C31 C 0.58843(14) 0.4613(5) 0.46693(8) 0.0483(6) Uani 1 1 d . . . . .
H31 H 0.622985 0.406243 0.489297 0.058 Uiso 1 1 calc R U . . .
C32 C 0.57059(14) 0.3474(4) 0.42985(8) 0.0422(6) Uani 1 1 d . . . . .
H32 H 0.593821 0.217117 0.427087 0.051 Uiso 1 1 calc R U . . .
C33 C 0.57785(18) 0.7799(6) 0.51163(10) 0.0659(9) Uani 1 1 d . . . . .
H33A H 0.543385 0.753830 0.530229 0.099 Uiso 1 1 calc R U . . .
H33B H 0.577944 0.929883 0.504793 0.099 Uiso 1 1 calc R U . . .
H33C H 0.626067 0.737588 0.525730 0.099 Uiso 1 1 calc R U . . .
C34A C 0.4299(12) 0.297(3) 0.3376(7) 0.043(4) Uani 0.5 1 d . . P C 1
C35A C 0.3854(11) 0.144(3) 0.3506(5) 0.069(5) Uani 0.5 1 d . . P C 1
H35A H 0.408167 0.041167 0.369807 0.083 Uiso 0.5 1 calc R U P C 1
C36A C 0.3096(7) 0.126(2) 0.3377(5) 0.071(3) Uani 0.5 1 d . . P C 1
H36A H 0.283770 0.009771 0.345802 0.085 Uiso 0.5 1 calc R U P C 1
C37A C 0.2755(8) 0.284(3) 0.3131(5) 0.086(5) Uani 0.5 1 d . . P C 1
C38A C 0.3132(5) 0.442(2) 0.3016(3) 0.075(3) Uani 0.5 1 d . . P C 1
H38A H 0.288597 0.550904 0.284876 0.090 Uiso 0.5 1 calc R U P C 1
C39A C 0.3882(7) 0.4522(17) 0.3134(4) 0.061(3) Uani 0.5 1 d . . P C 1
H39A H 0.412201 0.570292 0.304510 0.073 Uiso 0.5 1 calc R U P C 1
C40A C 0.1938(6) 0.280(3) 0.2998(4) 0.117(5) Uani 0.5 1 d . . P C 1
H40A H 0.179168 0.380779 0.277023 0.176 Uiso 0.5 1 calc R U P C 1
H40B H 0.171473 0.318314 0.323786 0.176 Uiso 0.5 1 calc R U P C 1
H40C H 0.178257 0.138643 0.290216 0.176 Uiso 0.5 1 calc R U P C 1
C34B C 0.4194(9) 0.256(3) 0.3424(5) 0.027(2) Uani 0.5 1 d . . P C 2
C35B C 0.3906(10) 0.100(2) 0.3617(4) 0.052(3) Uani 0.5 1 d . . P C 2
H35B H 0.420833 0.013372 0.381275 0.063 Uiso 0.5 1 calc R U P C 2
C36B C 0.3167(8) 0.0641(18) 0.3533(3) 0.068(3) Uani 0.5 1 d . . P C 2
H36B H 0.295846 -0.034558 0.369490 0.081 Uiso 0.5 1 calc R U P C 2
C37B C 0.2738(9) 0.174(2) 0.3210(4) 0.062(3) Uani 0.5 1 d . . P C 2
C38B C 0.3066(5) 0.3187(15) 0.2994(2) 0.0506(17) Uani 0.5 1 d . . P C 2
H38B H 0.278518 0.391313 0.276537 0.061 Uiso 0.5 1 calc R U P C 2
C39B C 0.3802(6) 0.3626(13) 0.3101(3) 0.0417(18) Uani 0.5 1 d . . P C 2
H39B H 0.401950 0.464371 0.294986 0.050 Uiso 0.5 1 calc R U P C 2
C40B C 0.1914(6) 0.142(2) 0.3123(4) 0.090(4) Uani 0.5 1 d . . P C 2
H40D H 0.180450 -0.006905 0.306709 0.134 Uiso 0.5 1 calc R U P C 2
H40E H 0.169886 0.225595 0.287795 0.134 Uiso 0.5 1 calc R U P C 2
H40F H 0.171730 0.187203 0.336737 0.134 Uiso 0.5 1 calc R U P C 2
C41 C 0.7334(2) 0.2001(5) 0.29278(13) 0.0663(9) Uani 1 1 d . . . . .
H41A H 0.768206 0.107492 0.310797 0.080 Uiso 1 1 calc R U . . .
H41B H 0.697795 0.107061 0.275524 0.080 Uiso 1 1 calc R U . . .
C42 C 0.7747(3) 0.3121(7) 0.26273(17) 0.0919(14) Uani 1 1 d . . . . .
H42A H 0.790717 0.208722 0.244010 0.138 Uiso 1 1 calc R U . . .
H42B H 0.816616 0.383967 0.278890 0.138 Uiso 1 1 calc R U . . .
H42C H 0.743176 0.415159 0.246059 0.138 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nb1 O1 1.7559(19) . ?
Nb1 C41 2.249(3) . ?
Nb1 C2 2.424(3) . ?
Nb1 C25 2.446(3) . ?
Nb1 C3 2.455(3) . ?
Nb1 C22 2.475(3) . ?
Nb1 C21 2.478(3) . ?
Nb1 C4 2.487(3) . ?
Nb1 C23 2.498(3) . ?
Nb1 C5 2.509(3) . ?
Nb1 C24 2.513(3) . ?
Nb1 C1 2.529(3) . ?
C1 C5 1.397(5) . ?
C1 C2 1.419(4) . ?
C1 C6 1.515(4) . ?
C2 C3 1.412(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.376(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.429(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C14 1.518(4) . ?
C6 C7 1.526(3) . ?
C6 H6 1.0000 . ?
C7 C12 1.354(4) . ?
C7 C8 1.389(4) . ?
C8 C9 1.385(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.375(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.371(5) . ?
C10 C13 1.513(4) . ?
C11 C12 1.394(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.396(4) . ?
C14 C15 1.398(4) . ?
C15 C16 1.384(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.401(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(6) . ?
C17 C20 1.510(6) . ?
C18 C19 1.376(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.413(4) . ?
C21 C25 1.435(4) . ?
C21 C26 1.507(4) . ?
C22 C23 1.421(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.401(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.415(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C34A 1.42(2) . ?
C26 C27 1.527(3) . ?
C26 C34B 1.613(16) . ?
C26 H26 1.0000 . ?
C26 H26A 1.0000 . ?
C27 C32 1.382(4) . ?
C27 C28 1.387(4) . ?
C28 C29 1.392(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.382(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(4) . ?
C30 C33 1.512(4) . ?
C31 C32 1.392(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34A C35A 1.40(2) . ?
C34A C39A 1.41(3) . ?
C35A C36A 1.42(2) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.368(19) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.32(2) . ?
C37A C40A 1.527(17) . ?
C38A C39A 1.402(16) . ?
C38A H38A 0.9500 . ?
C39A H39A 0.9500 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C34B C35B 1.342(16) . ?
C34B C39B 1.35(2) . ?
C35B C36B 1.39(2) . ?
C35B H35B 0.9500 . ?
C36B C37B 1.390(15) . ?
C36B H36B 0.9500 . ?
C37B C38B 1.373(15) . ?
C37B C40B 1.544(19) . ?
C38B C39B 1.399(14) . ?
C38B H38B 0.9500 . ?
C39B H39B 0.9500 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41 C42 1.532(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Nb1 C41 93.32(10) . . ?
O1 Nb1 C2 94.78(10) . . ?
C41 Nb1 C2 129.42(13) . . ?
O1 Nb1 C25 111.93(10) . . ?
C41 Nb1 C25 133.00(13) . . ?
C2 Nb1 C25 88.69(9) . . ?
O1 Nb1 C3 128.39(10) . . ?
C41 Nb1 C3 117.13(13) . . ?
C2 Nb1 C3 33.62(11) . . ?
C25 Nb1 C3 77.77(10) . . ?
O1 Nb1 C22 87.27(9) . . ?
C41 Nb1 C22 89.01(13) . . ?
C2 Nb1 C22 141.16(9) . . ?
C25 Nb1 C22 55.23(9) . . ?
C3 Nb1 C22 130.41(10) . . ?
O1 Nb1 C21 82.80(9) . . ?
C41 Nb1 C21 121.99(12) . . ?
C2 Nb1 C21 108.55(9) . . ?
C25 Nb1 C21 33.87(9) . . ?
C3 Nb1 C21 109.49(9) . . ?
C22 Nb1 C21 33.16(8) . . ?
O1 Nb1 C4 133.89(11) . . ?
C41 Nb1 C4 84.94(14) . . ?
C2 Nb1 C4 54.85(14) . . ?
C25 Nb1 C4 102.04(11) . . ?
C3 Nb1 C4 32.31(12) . . ?
C22 Nb1 C4 138.61(11) . . ?
C21 Nb1 C4 135.90(10) . . ?
O1 Nb1 C23 119.01(10) . . ?
C41 Nb1 C23 78.46(13) . . ?
C2 Nb1 C23 136.40(10) . . ?
C25 Nb1 C23 54.77(10) . . ?
C3 Nb1 C23 107.84(11) . . ?
C22 Nb1 C23 33.21(10) . . ?
C21 Nb1 C23 55.12(10) . . ?
C4 Nb1 C23 105.79(12) . . ?
O1 Nb1 C5 101.92(9) . . ?
C41 Nb1 C5 75.19(14) . . ?
C2 Nb1 C5 54.28(12) . . ?
C25 Nb1 C5 131.77(10) . . ?
C3 Nb1 C5 54.15(10) . . ?
C22 Nb1 C5 162.02(11) . . ?
C21 Nb1 C5 162.22(10) . . ?
C4 Nb1 C5 33.25(10) . . ?
C23 Nb1 C5 132.08(11) . . ?
O1 Nb1 C24 137.53(10) . . ?
C41 Nb1 C24 102.92(13) . . ?
C2 Nb1 C24 103.94(10) . . ?
C25 Nb1 C24 33.11(11) . . ?
C3 Nb1 C24 77.80(10) . . ?
C22 Nb1 C24 54.62(10) . . ?
C21 Nb1 C24 55.25(10) . . ?
C4 Nb1 C24 87.00(11) . . ?
C23 Nb1 C24 32.47(11) . . ?
C5 Nb1 C24 120.03(11) . . ?
O1 Nb1 C1 80.67(9) . . ?
C41 Nb1 C1 100.27(13) . . ?
C2 Nb1 C1 33.20(9) . . ?
C25 Nb1 C1 121.84(9) . . ?
C3 Nb1 C1 54.88(9) . . ?
C22 Nb1 C1 165.14(10) . . ?
C21 Nb1 C1 135.28(9) . . ?
C4 Nb1 C1 54.65(12) . . ?
C23 Nb1 C1 160.27(11) . . ?
C5 Nb1 C1 32.19(11) . . ?
C24 Nb1 C1 132.65(10) . . ?
C5 C1 C2 106.2(3) . . ?
C5 C1 C6 125.9(3) . . ?
C2 C1 C6 127.7(3) . . ?
C5 C1 Nb1 73.11(19) . . ?
C2 C1 Nb1 69.34(16) . . ?
C6 C1 Nb1 118.51(17) . . ?
C3 C2 C1 108.6(3) . . ?
C3 C2 Nb1 74.40(18) . . ?
C1 C2 Nb1 77.46(18) . . ?
C3 C2 H2 125.7 . . ?
C1 C2 H2 125.7 . . ?
Nb1 C2 H2 114.6 . . ?
C4 C3 C2 108.6(3) . . ?
C4 C3 Nb1 75.11(19) . . ?
C2 C3 Nb1 71.98(16) . . ?
C4 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
Nb1 C3 H3 119.0 . . ?
C3 C4 C5 107.4(3) . . ?
C3 C4 Nb1 72.58(18) . . ?
C5 C4 Nb1 74.22(17) . . ?
C3 C4 H4 126.3 . . ?
C5 C4 H4 126.3 . . ?
Nb1 C4 H4 118.8 . . ?
C1 C5 C4 109.1(3) . . ?
C1 C5 Nb1 74.70(17) . . ?
C4 C5 Nb1 72.54(19) . . ?
C1 C5 H5 125.4 . . ?
C4 C5 H5 125.4 . . ?
Nb1 C5 H5 119.1 . . ?
C1 C6 C14 114.1(2) . . ?
C1 C6 C7 111.1(2) . . ?
C14 C6 C7 110.4(2) . . ?
C1 C6 H6 106.9 . . ?
C14 C6 H6 106.9 . . ?
C7 C6 H6 106.9 . . ?
C12 C7 C8 118.2(3) . . ?
C12 C7 C6 121.2(2) . . ?
C8 C7 C6 120.6(3) . . ?
C9 C8 C7 120.8(3) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C10 C9 C8 121.1(3) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C11 C10 C9 117.4(3) . . ?
C11 C10 C13 122.9(4) . . ?
C9 C10 C13 119.7(4) . . ?
C10 C11 C12 121.8(3) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C7 C12 C11 120.7(3) . . ?
C7 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 117.5(3) . . ?
C19 C14 C6 122.8(3) . . ?
C15 C14 C6 119.6(3) . . ?
C16 C15 C14 121.4(3) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C17 120.5(4) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 117.9(3) . . ?
C18 C17 C20 121.5(4) . . ?
C16 C17 C20 120.6(4) . . ?
C19 C18 C17 121.7(3) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C14 121.0(3) . . ?
C18 C19 H19 119.5 . . ?
C14 C19 H19 119.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C25 106.5(3) . . ?
C22 C21 C26 125.4(2) . . ?
C25 C21 C26 128.0(2) . . ?
C22 C21 Nb1 73.30(16) . . ?
C25 C21 Nb1 71.83(16) . . ?
C26 C21 Nb1 116.82(16) . . ?
C21 C22 C23 108.6(3) . . ?
C21 C22 Nb1 73.54(16) . . ?
C23 C22 Nb1 74.27(17) . . ?
C21 C22 H22 125.7 . . ?
C23 C22 H22 125.7 . . ?
Nb1 C22 H22 118.4 . . ?
C24 C23 C22 108.4(3) . . ?
C24 C23 Nb1 74.37(17) . . ?
C22 C23 Nb1 72.52(16) . . ?
C24 C23 H23 125.8 . . ?
C22 C23 H23 125.8 . . ?
Nb1 C23 H23 119.1 . . ?
C23 C24 C25 107.8(3) . . ?
C23 C24 Nb1 73.16(17) . . ?
C25 C24 Nb1 70.82(15) . . ?
C23 C24 H24 126.1 . . ?
C25 C24 H24 126.1 . . ?
Nb1 C24 H24 121.6 . . ?
C24 C25 C21 108.7(2) . . ?
C24 C25 Nb1 76.06(17) . . ?
C21 C25 Nb1 74.30(14) . . ?
C24 C25 H25 125.7 . . ?
C21 C25 H25 125.7 . . ?
Nb1 C25 H25 116.0 . . ?
C34A C26 C21 106.2(7) . . ?
C34A C26 C27 112.4(9) . . ?
C21 C26 C27 111.8(2) . . ?
C21 C26 C34B 117.6(5) . . ?
C27 C26 C34B 109.7(7) . . ?
C34A C26 H26 108.8 . . ?
C21 C26 H26 108.8 . . ?
C27 C26 H26 108.8 . . ?
C21 C26 H26A 105.6 . . ?
C27 C26 H26A 105.6 . . ?
C34B C26 H26A 105.6 . . ?
C32 C27 C28 118.2(2) . . ?
C32 C27 C26 120.3(2) . . ?
C28 C27 C26 121.5(2) . . ?
C27 C28 C29 120.7(3) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C30 C29 C28 121.4(3) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C29 C30 C31 117.7(2) . . ?
C29 C30 C33 121.6(3) . . ?
C31 C30 C33 120.7(3) . . ?
C30 C31 C32 121.1(3) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C27 C32 C31 120.9(2) . . ?
C27 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35A C34A C39A 110.4(18) . . ?
C35A C34A C26 119.9(19) . . ?
C39A C34A C26 128.6(13) . . ?
C34A C35A C36A 126.5(16) . . ?
C34A C35A H35A 116.7 . . ?
C36A C35A H35A 116.7 . . ?
C37A C36A C35A 117.1(12) . . ?
C37A C36A H36A 121.5 . . ?
C35A C36A H36A 121.5 . . ?
C38A C37A C36A 120.0(11) . . ?
C38A C37A C40A 120.1(15) . . ?
C36A C37A C40A 119.8(19) . . ?
C37A C38A C39A 122.0(11) . . ?
C37A C38A H38A 119.0 . . ?
C39A C38A H38A 119.0 . . ?
C38A C39A C34A 123.6(13) . . ?
C38A C39A H39A 118.2 . . ?
C34A C39A H39A 118.2 . . ?
C37A C40A H40A 109.5 . . ?
C37A C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C37A C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C35B C34B C39B 121.4(13) . . ?
C35B C34B C26 118.9(14) . . ?
C39B C34B C26 119.4(10) . . ?
C34B C35B C36B 120.6(12) . . ?
C34B C35B H35B 119.7 . . ?
C36B C35B H35B 119.7 . . ?
C37B C36B C35B 119.5(9) . . ?
C37B C36B H36B 120.3 . . ?
C35B C36B H36B 120.3 . . ?
C38B C37B C36B 117.7(11) . . ?
C38B C37B C40B 122.0(12) . . ?
C36B C37B C40B 120.2(10) . . ?
C37B C38B C39B 122.0(9) . . ?
C37B C38B H38B 119.0 . . ?
C39B C38B H38B 119.0 . . ?
C34B C39B C38B 118.1(9) . . ?
C34B C39B H39B 120.9 . . ?
C38B C39B H39B 120.9 . . ?
C37B C40B H40D 109.5 . . ?
C37B C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C37B C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C42 C41 Nb1 121.4(3) . . ?
C42 C41 H41A 107.0 . . ?
Nb1 C41 H41A 107.0 . . ?
C42 C41 H41B 107.0 . . ?
Nb1 C41 H41B 107.0 . . ?
H41A C41 H41B 106.7 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -4.2(3) . . . . ?
C6 C1 C2 C3 -179.3(3) . . . . ?
Nb1 C1 C2 C3 -68.6(2) . . . . ?
C5 C1 C2 Nb1 64.3(2) . . . . ?
C6 C1 C2 Nb1 -110.7(3) . . . . ?
C1 C2 C3 C4 3.9(4) . . . . ?
Nb1 C2 C3 C4 -66.8(2) . . . . ?
C1 C2 C3 Nb1 70.6(2) . . . . ?
C2 C3 C4 C5 -1.9(4) . . . . ?
Nb1 C3 C4 C5 -66.6(2) . . . . ?
C2 C3 C4 Nb1 64.7(2) . . . . ?
C2 C1 C5 C4 3.1(4) . . . . ?
C6 C1 C5 C4 178.2(3) . . . . ?
Nb1 C1 C5 C4 64.9(2) . . . . ?
C2 C1 C5 Nb1 -61.82(19) . . . . ?
C6 C1 C5 Nb1 113.3(3) . . . . ?
C3 C4 C5 C1 -0.8(4) . . . . ?
Nb1 C4 C5 C1 -66.3(2) . . . . ?
C3 C4 C5 Nb1 65.5(2) . . . . ?
C5 C1 C6 C14 156.2(3) . . . . ?
C2 C1 C6 C14 -29.6(4) . . . . ?
Nb1 C1 C6 C14 -114.6(2) . . . . ?
C5 C1 C6 C7 30.6(4) . . . . ?
C2 C1 C6 C7 -155.3(3) . . . . ?
Nb1 C1 C6 C7 119.7(2) . . . . ?
C1 C6 C7 C12 -117.2(3) . . . . ?
C14 C6 C7 C12 115.1(3) . . . . ?
C1 C6 C7 C8 63.4(4) . . . . ?
C14 C6 C7 C8 -64.3(4) . . . . ?
C12 C7 C8 C9 0.4(7) . . . . ?
C6 C7 C8 C9 179.8(4) . . . . ?
C7 C8 C9 C10 -0.7(7) . . . . ?
C8 C9 C10 C11 0.4(7) . . . . ?
C8 C9 C10 C13 -179.3(5) . . . . ?
C9 C10 C11 C12 0.3(7) . . . . ?
C13 C10 C11 C12 179.9(4) . . . . ?
C8 C7 C12 C11 0.2(6) . . . . ?
C6 C7 C12 C11 -179.2(4) . . . . ?
C10 C11 C12 C7 -0.6(7) . . . . ?
C1 C6 C14 C19 -41.5(3) . . . . ?
C7 C6 C14 C19 84.5(3) . . . . ?
C1 C6 C14 C15 142.6(2) . . . . ?
C7 C6 C14 C15 -91.4(3) . . . . ?
C19 C14 C15 C16 0.5(4) . . . . ?
C6 C14 C15 C16 176.7(2) . . . . ?
C14 C15 C16 C17 -0.2(4) . . . . ?
C15 C16 C17 C18 -0.4(4) . . . . ?
C15 C16 C17 C20 179.4(3) . . . . ?
C16 C17 C18 C19 0.5(5) . . . . ?
C20 C17 C18 C19 -179.2(3) . . . . ?
C17 C18 C19 C14 -0.2(5) . . . . ?
C15 C14 C19 C18 -0.4(4) . . . . ?
C6 C14 C19 C18 -176.4(3) . . . . ?
C25 C21 C22 C23 -1.9(3) . . . . ?
C26 C21 C22 C23 -177.9(2) . . . . ?
Nb1 C21 C22 C23 -66.5(2) . . . . ?
C25 C21 C22 Nb1 64.65(18) . . . . ?
C26 C21 C22 Nb1 -111.4(2) . . . . ?
C21 C22 C23 C24 -0.2(3) . . . . ?
Nb1 C22 C23 C24 -66.3(2) . . . . ?
C21 C22 C23 Nb1 66.07(19) . . . . ?
C22 C23 C24 C25 2.3(4) . . . . ?
Nb1 C23 C24 C25 -62.8(2) . . . . ?
C22 C23 C24 Nb1 65.1(2) . . . . ?
C23 C24 C25 C21 -3.5(3) . . . . ?
Nb1 C24 C25 C21 -67.79(19) . . . . ?
C23 C24 C25 Nb1 64.3(2) . . . . ?
C22 C21 C25 C24 3.3(3) . . . . ?
C26 C21 C25 C24 179.2(3) . . . . ?
Nb1 C21 C25 C24 69.0(2) . . . . ?
C22 C21 C25 Nb1 -65.65(19) . . . . ?
C26 C21 C25 Nb1 110.3(3) . . . . ?
C22 C21 C26 C34A -80.8(10) . . . . ?
C25 C21 C26 C34A 104.0(10) . . . . ?
Nb1 C21 C26 C34A -168.8(10) . . . . ?
C22 C21 C26 C27 156.3(2) . . . . ?
C25 C21 C26 C27 -18.9(4) . . . . ?
Nb1 C21 C26 C27 68.3(2) . . . . ?
C22 C21 C26 C34B -75.5(8) . . . . ?
C25 C21 C26 C34B 109.3(8) . . . . ?
Nb1 C21 C26 C34B -163.5(8) . . . . ?
C34A C26 C27 C32 140.2(9) . . . . ?
C21 C26 C27 C32 -100.5(3) . . . . ?
C34B C26 C27 C32 127.2(7) . . . . ?
C34A C26 C27 C28 -42.3(9) . . . . ?
C21 C26 C27 C28 77.0(4) . . . . ?
C34B C26 C27 C28 -55.2(7) . . . . ?
C32 C27 C28 C29 3.3(5) . . . . ?
C26 C27 C28 C29 -174.3(3) . . . . ?
C27 C28 C29 C30 -1.5(6) . . . . ?
C28 C29 C30 C31 -1.6(6) . . . . ?
C28 C29 C30 C33 179.5(4) . . . . ?
C29 C30 C31 C32 2.9(5) . . . . ?
C33 C30 C31 C32 -178.1(3) . . . . ?
C28 C27 C32 C31 -1.9(5) . . . . ?
C26 C27 C32 C31 175.7(3) . . . . ?
C30 C31 C32 C27 -1.2(5) . . . . ?
C21 C26 C34A C35A 153.3(16) . . . . ?
C27 C26 C34A C35A -84.1(19) . . . . ?
C21 C26 C34A C39A -40(2) . . . . ?
C27 C26 C34A C39A 82.4(19) . . . . ?
C39A C34A C35A C36A 7(3) . . . . ?
C26 C34A C35A C36A 175.9(13) . . . . ?
C34A C35A C36A C37A -6(2) . . . . ?
C35A C36A C37A C38A 1.4(17) . . . . ?
C35A C36A C37A C40A -177.2(11) . . . . ?
C36A C37A C38A C39A 0.9(16) . . . . ?
C40A C37A C38A C39A 179.5(10) . . . . ?
C37A C38A C39A C34A 0.9(19) . . . . ?
C35A C34A C39A C38A -4(2) . . . . ?
C26 C34A C39A C38A -172.0(14) . . . . ?
C21 C26 C34B C35B 153.5(13) . . . . ?
C27 C26 C34B C35B -77.4(16) . . . . ?
C21 C26 C34B C39B -20.7(17) . . . . ?
C27 C26 C34B C39B 108.5(13) . . . . ?
C39B C34B C35B C36B -10(3) . . . . ?
C26 C34B C35B C36B 175.9(12) . . . . ?
C34B C35B C36B C37B 8(2) . . . . ?
C35B C36B C37B C38B -2(2) . . . . ?
C35B C36B C37B C40B -177.7(13) . . . . ?
C36B C37B C38B C39B -2.4(18) . . . . ?
C40B C37B C38B C39B 173.5(11) . . . . ?
C35B C34B C39B C38B 6(2) . . . . ?
C26 C34B C39B C38B 179.7(10) . . . . ?
C37B C38B C39B C34B 0.6(17) . . . . ?

_refine_diff_density_max         1.903
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.076




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7
_database_code_depnum_ccdc_archive 'CCDC 2180952'
loop_
_audit_author_name
_audit_author_address
'Marc Schmidtmann'
;Carl von Ossietzky Universitaet Oldenburg
Germany
;
_audit_update_record             
;
2022-06-21 deposited with the CCDC.	2022-07-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     Nb(C2H5)(C20H19)2(C8H9N)
_chemical_formula_sum            'C50 H52 N Nb'
_chemical_formula_weight         759.83

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   17.0160(6)
_cell_length_b                   11.6364(4)
_cell_length_c                   20.0189(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3963.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9539
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      40.22

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_F_000             1600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.339
_shelx_estimated_absorpt_T_min   0.935
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9032
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS microfocus'
_diffrn_measurement_device_type  'Bruker Photon III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            168977
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.035
_diffrn_reflns_theta_max         40.246
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12752
_reflns_number_gt                12042
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.958
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.998

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+1.4000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.40(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12752
_refine_ls_number_parameters     307
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0815
_refine_ls_wR_factor_gt          0.0799
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nb1 Nb 0.500000 0.40010(2) 0.22803(3) 0.01981(4) Uani 1 2 d S T P . .
N1 N 0.500000 0.24343(11) 0.2291(2) 0.0206(2) Uani 1 2 d S T P A .
C6 C 0.68359(6) 0.25915(10) 0.2307(2) 0.0279(3) Uani 1 1 d . . . . .
H6B H 0.640259 0.201103 0.230003 0.033 Uiso 0.339(5) 1 calc R U P A 2
H6A H 0.640055 0.201431 0.230006 0.033 Uiso 0.661(5) 1 calc R U P A 1
C7 C 0.73067(15) 0.2407(2) 0.16812(15) 0.0287(5) Uani 1 1 d . . . . .
C8 C 0.78951(19) 0.3173(3) 0.14543(19) 0.0357(6) Uani 1 1 d . . . . .
H8 H 0.801453 0.383722 0.171068 0.043 Uiso 1 1 calc R U . . .
C9 C 0.8296(2) 0.2974(3) 0.08711(19) 0.0421(7) Uani 1 1 d . . . . .
H9 H 0.867802 0.351644 0.072796 0.051 Uiso 1 1 calc R U . . .
C10 C 0.8162(2) 0.2008(4) 0.04855(18) 0.0436(8) Uani 1 1 d . . . . .
C11 C 0.7588(3) 0.1254(4) 0.0706(2) 0.0405(7) Uani 1 1 d . . . . .
H11 H 0.747991 0.058533 0.044946 0.049 Uiso 1 1 calc R U . . .
C12 C 0.71743(19) 0.1439(3) 0.12775(18) 0.0340(6) Uani 1 1 d . . . . .
H12 H 0.678494 0.089792 0.140718 0.041 Uiso 1 1 calc R U . . .
C13 C 0.8605(3) 0.1831(5) -0.0155(2) 0.0562(11) Uani 1 1 d . . . . .
H13A H 0.906366 0.134196 -0.007136 0.084 Uiso 1 1 calc R U . . .
H13B H 0.878002 0.257648 -0.032826 0.084 Uiso 1 1 calc R U . . .
H13C H 0.826187 0.146025 -0.048350 0.084 Uiso 1 1 calc R U . . .
C14 C 0.73137(14) 0.2363(2) 0.29433(14) 0.0263(4) Uani 1 1 d . . . . .
C15 C 0.71748(18) 0.1377(2) 0.33101(17) 0.0300(5) Uani 1 1 d . . . . .
H15 H 0.678709 0.084885 0.316115 0.036 Uiso 1 1 calc R U . . .
C16 C 0.7598(3) 0.1139(3) 0.39026(19) 0.0345(6) Uani 1 1 d . . . . .
H16 H 0.749601 0.045475 0.414698 0.041 Uiso 1 1 calc R U . . .
C17 C 0.8169(2) 0.1920(3) 0.41270(16) 0.0351(5) Uani 1 1 d . . . . .
C18 C 0.83154(18) 0.2893(3) 0.37432(17) 0.0382(6) Uani 1 1 d . . . . .
H18 H 0.871278 0.341628 0.387954 0.046 Uiso 1 1 calc R U . . .
C19 C 0.78877(19) 0.3116(3) 0.3159(2) 0.0365(6) Uani 1 1 d . . . . .
H19 H 0.799385 0.379204 0.290879 0.044 Uiso 1 1 calc R U . . .
C20 C 0.8623(3) 0.1680(5) 0.47650(19) 0.0496(8) Uani 1 1 d . . . . .
H20A H 0.914380 0.203640 0.473655 0.074 Uiso 1 1 calc R U . . .
H20B H 0.868143 0.084815 0.482340 0.074 Uiso 1 1 calc R U . . .
H20C H 0.833704 0.200058 0.514689 0.074 Uiso 1 1 calc R U . . .
C1A C 0.64521(18) 0.3770(3) 0.2394(2) 0.0213(6) Uani 0.661(5) 1 d D . P A 1
C2A C 0.6121(2) 0.4245(4) 0.2991(2) 0.0360(11) Uani 0.661(5) 1 d D . P A 1
H2A H 0.607662 0.386810 0.341021 0.043 Uiso 0.661(5) 1 calc R U P A 1
C3A C 0.5868(2) 0.5394(3) 0.2841(3) 0.0462(14) Uani 0.661(5) 1 d D . P A 1
H3A H 0.565009 0.592690 0.314923 0.055 Uiso 0.661(5) 1 calc R U P A 1
C4A C 0.59992(17) 0.5588(2) 0.2158(3) 0.0341(12) Uani 0.661(5) 1 d D . P A 1
H4A H 0.587610 0.626957 0.191875 0.041 Uiso 0.661(5) 1 calc R U P A 1
C5A C 0.63482(16) 0.4585(3) 0.1890(2) 0.0329(9) Uani 0.661(5) 1 d D . P A 1
H5A H 0.649073 0.448233 0.143541 0.039 Uiso 0.661(5) 1 calc R U P A 1
C21A C 0.500000 0.1268(7) 0.2366(5) 0.0217(10) Uani 0.661(5) 2 d DS T P A 1
C22A C 0.500000 0.0550(4) 0.1764(4) 0.0280(12) Uani 0.661(5) 2 d DS T P A 1
C23A C 0.500000 -0.0637(5) 0.1838(5) 0.050(2) Uani 0.661(5) 2 d DS T P A 1
H23A H 0.500000 -0.111031 0.145146 0.060 Uiso 0.661(5) 2 calc R U P A 1
C24A C 0.500000 -0.1154(4) 0.2474(4) 0.045(2) Uani 0.661(5) 2 d DS T P A 1
H24A H 0.500000 -0.196664 0.252118 0.054 Uiso 0.661(5) 2 calc R U P A 1
C25A C 0.500000 -0.0459(5) 0.3015(4) 0.0433(19) Uani 0.661(5) 2 d DS T P A 1
H25A H 0.500000 -0.081499 0.344175 0.052 Uiso 0.661(5) 2 calc R U P A 1
C26A C 0.500000 0.0750(5) 0.2995(3) 0.0266(11) Uani 0.661(5) 2 d DS T P A 1
C27A C 0.500000 0.1071(6) 0.1086(4) 0.040(2) Uani 0.661(5) 2 d DS T P A 1
H27A H 0.500000 0.191071 0.112504 0.060 Uiso 0.661(5) 2 calc R U P A 1
H27B H 0.547024 0.082322 0.084271 0.060 Uiso 0.330(3) 1 calc R U P A 1
H27C H 0.452976 0.082322 0.084271 0.060 Uiso 0.330(3) 1 calc R U P A 1
C28A C 0.500000 0.1481(6) 0.3608(3) 0.0397(15) Uani 0.661(5) 2 d DS T P A 1
H28A H 0.500000 0.098719 0.400523 0.059 Uiso 0.661(5) 2 calc R U P A 1
H28B H 0.547024 0.196671 0.361139 0.059 Uiso 0.330(3) 1 calc R U P A 1
H28C H 0.452976 0.196671 0.361139 0.059 Uiso 0.330(3) 1 calc R U P A 1
C29A C 0.500000 0.4064(6) 0.1106(4) 0.053(2) Uani 0.661(5) 2 d DS T P A 1
H29A H 0.546707 0.363035 0.095225 0.064 Uiso 0.330(3) 1 calc R U P A 1
H29B H 0.453293 0.363035 0.095225 0.064 Uiso 0.330(3) 1 calc R U P A 1
C30A C 0.500000 0.5195(5) 0.0739(2) 0.0352(9) Uani 0.661(5) 2 d DS T P A 1
H30A H 0.500000 0.505345 0.025674 0.053 Uiso 0.661(5) 2 calc R U P A 1
H30B H 0.452976 0.563307 0.086154 0.053 Uiso 0.330(3) 1 calc R U P A 1
H30C H 0.547024 0.563307 0.086154 0.053 Uiso 0.330(3) 1 calc R U P A 1
C1B C 0.6451(6) 0.3775(8) 0.2155(5) 0.0277(14) Uiso 0.339(5) 1 d D . P A 2
C2B C 0.6106(5) 0.4254(7) 0.1599(3) 0.0281(14) Uiso 0.339(5) 1 d D . P A 2
H2B H 0.602577 0.388409 0.118172 0.034 Uiso 0.339(5) 1 calc R U P A 2
C3B C 0.5893(5) 0.5384(8) 0.1760(4) 0.0398(17) Uiso 0.339(5) 1 d D . P A 2
H3B H 0.570942 0.594091 0.144979 0.048 Uiso 0.339(5) 1 calc R U P A 2
C4B C 0.5990(6) 0.5561(9) 0.2422(5) 0.0385(19) Uiso 0.339(5) 1 d D . P A 2
H4B H 0.583137 0.622127 0.266614 0.046 Uiso 0.339(5) 1 calc R U P A 2
C5B C 0.6368(5) 0.4588(8) 0.2679(4) 0.0362(18) Uiso 0.339(5) 1 d D . P A 2
H5B H 0.653907 0.448907 0.312691 0.043 Uiso 0.339(5) 1 calc R U P A 2
C21B C 0.500000 0.1244(15) 0.2223(4) 0.017(3) Uiso 0.339(5) 2 d DS . P A 2
C22B C 0.500000 0.0515(11) 0.2781(5) 0.030(2) Uiso 0.339(5) 2 d DS . P A 2
C23B C 0.500000 -0.0685(11) 0.2688(5) 0.034(2) Uiso 0.339(5) 2 d DS . P A 2
H23B H 0.500000 -0.119988 0.305662 0.041 Uiso 0.339(5) 2 calc R U P A 2
C24B C 0.500000 -0.1082(14) 0.2031(7) 0.046(4) Uiso 0.339(5) 2 d DS . P A 2
H24B H 0.500000 -0.188987 0.196071 0.055 Uiso 0.339(5) 2 calc R U P A 2
C25B C 0.500000 -0.0397(11) 0.1491(5) 0.034(2) Uiso 0.339(5) 2 d DS . P A 2
H25B H 0.500000 -0.071761 0.105433 0.041 Uiso 0.339(5) 2 calc R U P A 2
C26B C 0.500000 0.0783(11) 0.1579(5) 0.030(2) Uiso 0.339(5) 2 d DS . P A 2
C27B C 0.500000 0.1029(12) 0.3481(6) 0.033(3) Uiso 0.339(5) 2 d DS . P A 2
H27D H 0.500000 0.040948 0.381277 0.050 Uiso 0.339(5) 2 calc R U P A 2
H27E H 0.547024 0.150477 0.354082 0.050 Uiso 0.170(3) 1 calc R U P A 2
H27F H 0.452976 0.150477 0.354082 0.050 Uiso 0.170(3) 1 calc R U P A 2
C28B C 0.500000 0.1543(13) 0.0976(6) 0.033(2) Uiso 0.339(5) 2 d DS . P A 2
H28D H 0.500000 0.234969 0.111732 0.049 Uiso 0.339(5) 2 calc R U P A 2
H28E H 0.547024 0.138923 0.070792 0.049 Uiso 0.170(3) 1 calc R U P A 2
H28F H 0.452976 0.138923 0.070792 0.049 Uiso 0.170(3) 1 calc R U P A 2
C29B C 0.500000 0.4009(6) 0.3460(4) 0.0182(13) Uiso 0.339(5) 2 d DS . P A 2
H29C H 0.453213 0.357484 0.361108 0.022 Uiso 0.170(3) 1 calc R U P A 2
H29D H 0.546787 0.357484 0.361108 0.022 Uiso 0.170(3) 1 calc R U P A 2
C30B C 0.500000 0.5050(18) 0.3789(12) 0.091(7) Uiso 0.339(5) 2 d DS . P A 2
H30D H 0.500000 0.491810 0.427222 0.136 Uiso 0.339(5) 2 calc R U P A 2
H30E H 0.547024 0.548622 0.366374 0.136 Uiso 0.170(3) 1 calc R U P A 2
H30F H 0.452976 0.548622 0.366374 0.136 Uiso 0.170(3) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nb1 N1 1.8231(12) . ?
Nb1 C2B 2.342(8) . ?
Nb1 C2B 2.342(8) 4_655 ?
Nb1 C29A 2.353(9) . ?
Nb1 C29B 2.362(8) . ?
Nb1 C2A 2.396(3) . ?
Nb1 C2A 2.396(3) 4_655 ?
Nb1 C3B 2.447(9) . ?
Nb1 C3B 2.447(9) 4_655 ?
Nb1 C3A 2.463(3) 4_655 ?
Nb1 C3A 2.463(3) . ?
Nb1 C4B 2.493(11) . ?
N1 C21A 1.365(8) . ?
N1 C21B 1.392(18) . ?
C6 C7 1.502(4) . ?
C6 C1A 1.529(4) . ?
C6 C14 1.534(4) . ?
C6 C1B 1.555(10) . ?
C6 H6B 1.0000 . ?
C6 H6A 1.0000 . ?
C7 C12 1.405(5) . ?
C7 C8 1.415(4) . ?
C8 C9 1.372(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(6) . ?
C10 C13 1.502(6) . ?
C11 C12 1.361(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.381(4) . ?
C14 C15 1.383(4) . ?
C15 C16 1.415(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.405(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(5) . ?
C17 C20 1.519(5) . ?
C18 C19 1.402(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C1A C5A 1.395(5) . ?
C1A C2A 1.433(6) . ?
C2A C3A 1.436(5) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.404(8) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.415(5) . ?
C4A H4A 0.9500 . ?
C5A H5A 0.9500 . ?
C21A C26A 1.396(11) . ?
C21A C22A 1.466(11) . ?
C22A C23A 1.390(7) . ?
C22A C27A 1.486(10) . ?
C23A C24A 1.408(11) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.351(10) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.408(7) . ?
C25A H25A 0.9500 . ?
C26A C28A 1.494(9) . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C27A H28E 1.162(11) 4_655 ?
C27A H28F 1.162(11) 4_655 ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C28A H27E 0.812(3) 4_655 ?
C28A H27F 0.812(3) 4_655 ?
C29A C30A 1.506(8) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C1B C2B 1.376(11) . ?
C1B C5B 1.419(12) . ?
C2B C3B 1.401(11) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.351(10) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.401(12) . ?
C4B H4B 0.9500 . ?
C5B H5B 0.9500 . ?
C21B C26B 1.397(14) . ?
C21B C22B 1.403(14) . ?
C22B C23B 1.408(15) . ?
C22B C27B 1.525(14) . ?
C23B C24B 1.395(16) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.344(15) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.384(15) . ?
C25B H25B 0.9500 . ?
C26B C28B 1.496(14) . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B C30B 1.379(18) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?

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
N1 Nb1 C2B 97.6(2) . . ?
N1 Nb1 C2B 97.6(2) . 4_655 ?
N1 Nb1 C29A 92.5(2) . . ?
N1 Nb1 C29B 89.5(2) . . ?
C2B Nb1 C29B 125.56(18) . . ?
C2B Nb1 C29B 125.56(18) 4_655 . ?
N1 Nb1 C2A 96.39(12) . . ?
C29A Nb1 C2A 126.14(13) . . ?
N1 Nb1 C2A 96.39(12) . 4_655 ?
C29A Nb1 C2A 126.14(13) . 4_655 ?
C2A Nb1 C2A 105.5(2) . 4_655 ?
N1 Nb1 C3B 131.5(2) . . ?
C2B Nb1 C3B 33.9(3) . . ?
C2B Nb1 C3B 99.7(3) 4_655 . ?
C29B Nb1 C3B 115.1(2) . . ?
N1 Nb1 C3B 131.5(2) . 4_655 ?
C29A Nb1 C3B 63.5(2) . 4_655 ?
C2A Nb1 C3B 132.0(2) . 4_655 ?
C2A Nb1 C3B 71.4(2) 4_655 4_655 ?
N1 Nb1 C3A 130.72(12) . 4_655 ?
C29A Nb1 C3A 115.80(19) . 4_655 ?
C2A Nb1 C3A 97.38(13) . 4_655 ?
C2A Nb1 C3A 34.34(12) 4_655 4_655 ?
N1 Nb1 C3A 130.72(12) . . ?
C29A Nb1 C3A 115.80(19) . . ?
C2A Nb1 C3A 34.34(12) . . ?
C2A Nb1 C3A 97.39(13) 4_655 . ?
C3A Nb1 C3A 73.66(16) 4_655 . ?
N1 Nb1 C4B 136.6(2) . . ?
C2B Nb1 C4B 55.4(3) . . ?
C2B Nb1 C4B 121.2(3) 4_655 . ?
C29B Nb1 C4B 83.3(3) . . ?
C3B Nb1 C4B 31.7(2) . . ?
C3B Nb1 C4B 89.4(3) 4_655 . ?
C21A N1 Nb1 174.4(5) . . ?
C21B N1 Nb1 173.7(4) . . ?
C7 C6 C1A 116.8(3) . . ?
C7 C6 C14 112.64(10) . . ?
C1A C6 C14 106.7(3) . . ?
C7 C6 C1B 100.9(4) . . ?
C14 C6 C1B 122.6(4) . . ?
C7 C6 H6B 106.6 . . ?
C14 C6 H6B 106.6 . . ?
C1B C6 H6B 106.6 . . ?
C7 C6 H6A 106.7 . . ?
C1A C6 H6A 106.7 . . ?
C14 C6 H6A 106.7 . . ?
C12 C7 C8 115.7(3) . . ?
C12 C7 C6 120.6(2) . . ?
C8 C7 C6 123.7(3) . . ?
C9 C8 C7 121.3(3) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C10 122.0(4) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C9 C10 C11 117.0(4) . . ?
C9 C10 C13 120.3(4) . . ?
C11 C10 C13 122.6(4) . . ?
C12 C11 C10 122.2(4) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C11 C12 C7 121.8(3) . . ?
C11 C12 H12 119.1 . . ?
C7 C12 H12 119.1 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 118.7(3) . . ?
C19 C14 C6 121.6(3) . . ?
C15 C14 C6 119.6(2) . . ?
C14 C15 C16 121.4(3) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C17 C16 C15 119.5(3) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C18 C17 C16 118.3(3) . . ?
C18 C17 C20 121.5(4) . . ?
C16 C17 C20 120.1(4) . . ?
C17 C18 C19 121.2(3) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C14 C19 C18 120.7(3) . . ?
C14 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C5A C1A C2A 106.9(3) . . ?
C5A C1A C6 125.6(4) . . ?
C2A C1A C6 127.5(4) . . ?
C5A C1A Nb1 74.67(17) . . ?
C2A C1A Nb1 69.20(18) . . ?
C6 C1A Nb1 120.61(19) . . ?
C1A C2A C3A 107.6(4) . . ?
C1A C2A Nb1 76.82(18) . . ?
C3A C2A Nb1 75.38(17) . . ?
C1A C2A H2A 126.2 . . ?
C3A C2A H2A 126.2 . . ?
Nb1 C2A H2A 114.0 . . ?
C4A C3A C2A 107.8(3) . . ?
C4A C3A Nb1 75.97(17) . . ?
C2A C3A Nb1 70.28(17) . . ?
C4A C3A H3A 126.1 . . ?
C2A C3A H3A 126.1 . . ?
Nb1 C3A H3A 119.5 . . ?
C3A C4A C5A 107.6(3) . . ?
C3A C4A Nb1 71.34(18) . . ?
C5A C4A Nb1 73.50(16) . . ?
C3A C4A H4A 126.2 . . ?
C5A C4A H4A 126.2 . . ?
Nb1 C4A H4A 120.8 . . ?
C1A C5A C4A 109.9(4) . . ?
C1A C5A Nb1 73.01(17) . . ?
C4A C5A Nb1 73.90(16) . . ?
C1A C5A H5A 125.0 . . ?
C4A C5A H5A 125.0 . . ?
Nb1 C5A H5A 119.7 . . ?
N1 C21A C26A 121.9(8) . . ?
N1 C21A C22A 118.4(8) . . ?
C26A C21A C22A 119.7(7) . . ?
C23A C22A C21A 118.6(7) . . ?
C23A C22A C27A 120.2(6) . . ?
C21A C22A C27A 121.2(5) . . ?
C22A C23A C24A 121.5(7) . . ?
C22A C23A H23A 119.3 . . ?
C24A C23A H23A 119.3 . . ?
C25A C24A C23A 117.9(4) . . ?
C25A C24A H24A 121.0 . . ?
C23A C24A H24A 121.0 . . ?
C24A C25A C26A 125.1(7) . . ?
C24A C25A H25A 117.4 . . ?
C26A C25A H25A 117.4 . . ?
C21A C26A C25A 117.2(7) . . ?
C21A C26A C28A 119.7(5) . . ?
C25A C26A C28A 123.1(6) . . ?
C22A C27A H27A 109.5 . . ?
C22A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C22A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C22A C27A H28E 136.4(5) . 4_655 ?
H27A C27A H28E 74.6 . 4_655 ?
H27B C27A H28E 109.4 . 4_655 ?
H27C C27A H28E 37.6 . 4_655 ?
C22A C27A H28F 136.4(5) . 4_655 ?
H27A C27A H28F 74.6 . 4_655 ?
H27B C27A H28F 37.6 . 4_655 ?
H27C C27A H28F 109.4 . 4_655 ?
C26A C28A H28A 109.5 . . ?
C26A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C26A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C26A C28A H27E 83.3(9) . 4_655 ?
H28A C28A H27E 98.9 . 4_655 ?
H28B C28A H27E 141.8 . 4_655 ?
H28C C28A H27E 34.5 . 4_655 ?
C26A C28A H27F 83.3(9) . 4_655 ?
H28A C28A H27F 98.9 . 4_655 ?
H28B C28A H27F 34.5 . 4_655 ?
H28C C28A H27F 141.8 . 4_655 ?
C30A C29A Nb1 120.9(5) . . ?
C30A C29A H29A 107.1 . . ?
Nb1 C29A H29A 107.1 . . ?
C30A C29A H29B 107.1 . . ?
Nb1 C29A H29B 107.1 . . ?
H29A C29A H29B 106.8 . . ?
C29A C30A H30A 109.5 . . ?
C29A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C29A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C2B C1B C5B 106.6(8) . . ?
C2B C1B C6 134.1(8) . . ?
C5B C1B C6 119.2(8) . . ?
C2B C1B Nb1 67.4(5) . . ?
C5B C1B Nb1 75.9(5) . . ?
C6 C1B Nb1 119.4(5) . . ?
C1B C2B C3B 107.8(7) . . ?
C1B C2B Nb1 79.7(5) . . ?
C3B C2B Nb1 77.1(5) . . ?
C1B C2B H2B 126.1 . . ?
C3B C2B H2B 126.1 . . ?
Nb1 C2B H2B 109.9 . . ?
C4B C3B C2B 109.7(8) . . ?
C4B C3B Nb1 76.0(6) . . ?
C2B C3B Nb1 68.9(5) . . ?
C4B C3B H3B 125.2 . . ?
C2B C3B H3B 125.2 . . ?
Nb1 C3B H3B 121.5 . . ?
C3B C4B C5B 107.0(8) . . ?
C3B C4B Nb1 72.3(6) . . ?
C5B C4B Nb1 76.3(6) . . ?
C3B C4B H4B 126.5 . . ?
C5B C4B H4B 126.5 . . ?
Nb1 C4B H4B 117.1 . . ?
C4B C5B C1B 108.2(8) . . ?
C4B C5B Nb1 71.5(6) . . ?
C1B C5B Nb1 71.4(5) . . ?
C4B C5B H5B 125.9 . . ?
C1B C5B H5B 125.9 . . ?
Nb1 C5B H5B 122.8 . . ?
N1 C21B C26B 118.2(10) . . ?
N1 C21B C22B 121.6(9) . . ?
C26B C21B C22B 120.2(14) . . ?
C21B C22B C23B 119.7(11) . . ?
C21B C22B C27B 119.6(11) . . ?
C23B C22B C27B 120.7(10) . . ?
C24B C23B C22B 116.9(12) . . ?
C24B C23B H23B 121.5 . . ?
C22B C23B H23B 121.5 . . ?
C25B C24B C23B 124.2(14) . . ?
C25B C24B H24B 117.9 . . ?
C23B C24B H24B 117.9 . . ?
C24B C25B C26B 119.1(11) . . ?
C24B C25B H25B 120.4 . . ?
C26B C25B H25B 120.4 . . ?
C25B C26B C21B 119.9(11) . . ?
C25B C26B C28B 119.0(11) . . ?
C21B C26B C28B 121.2(12) . . ?
C22B C27B H27D 109.5 . . ?
C22B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C22B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
H28B C27B H28C 71.0 4_655 4_655 ?
C26B C28B H28D 109.5 . . ?
C26B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C26B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
H27B C28B H27C 84.6 4_655 4_655 ?
C30B C29B Nb1 118.7(12) . . ?
C30B C29B H29C 107.6 . . ?
Nb1 C29B H29C 107.6 . . ?
C30B C29B H29D 107.6 . . ?
Nb1 C29B H29D 107.6 . . ?
H29C C29B H29D 107.1 . . ?
C29B C30B H30D 109.5 . . ?
C29B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C29B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1A C6 C7 C12 -129.3(3) . . . . ?
C14 C6 C7 C12 106.7(3) . . . . ?
C1B C6 C7 C12 -120.9(4) . . . . ?
C1A C6 C7 C8 50.1(4) . . . . ?
C14 C6 C7 C8 -73.9(3) . . . . ?
C1B C6 C7 C8 58.5(5) . . . . ?
C12 C7 C8 C9 0.8(4) . . . . ?
C6 C7 C8 C9 -178.6(3) . . . . ?
C7 C8 C9 C10 -1.6(5) . . . . ?
C8 C9 C10 C11 1.4(5) . . . . ?
C8 C9 C10 C13 179.1(4) . . . . ?
C9 C10 C11 C12 -0.5(6) . . . . ?
C13 C10 C11 C12 -178.1(4) . . . . ?
C10 C11 C12 C7 -0.2(6) . . . . ?
C8 C7 C12 C11 0.1(5) . . . . ?
C6 C7 C12 C11 179.5(3) . . . . ?
C7 C6 C14 C19 73.1(3) . . . . ?
C1A C6 C14 C19 -56.3(3) . . . . ?
C1B C6 C14 C19 -47.4(6) . . . . ?
C7 C6 C14 C15 -106.3(3) . . . . ?
C1A C6 C14 C15 124.3(3) . . . . ?
C1B C6 C14 C15 133.1(5) . . . . ?
C19 C14 C15 C16 1.0(5) . . . . ?
C6 C14 C15 C16 -179.5(3) . . . . ?
C14 C15 C16 C17 0.3(6) . . . . ?
C15 C16 C17 C18 -1.9(6) . . . . ?
C15 C16 C17 C20 179.5(4) . . . . ?
C16 C17 C18 C19 2.2(5) . . . . ?
C20 C17 C18 C19 -179.2(3) . . . . ?
C15 C14 C19 C18 -0.8(5) . . . . ?
C6 C14 C19 C18 179.8(3) . . . . ?
C17 C18 C19 C14 -0.9(5) . . . . ?
C7 C6 C1A C5A 15.4(4) . . . . ?
C14 C6 C1A C5A 142.4(3) . . . . ?
C7 C6 C1A C2A -165.7(3) . . . . ?
C14 C6 C1A C2A -38.8(4) . . . . ?
C7 C6 C1A Nb1 108.0(3) . . . . ?
C14 C6 C1A Nb1 -125.0(3) . . . . ?
C5A C1A C2A C3A -4.0(4) . . . . ?
C6 C1A C2A C3A 177.0(3) . . . . ?
Nb1 C1A C2A C3A -69.7(2) . . . . ?
C5A C1A C2A Nb1 65.7(3) . . . . ?
C6 C1A C2A Nb1 -113.3(3) . . . . ?
C1A C2A C3A C4A 3.4(4) . . . . ?
Nb1 C2A C3A C4A -67.3(2) . . . . ?
C1A C2A C3A Nb1 70.7(2) . . . . ?
C2A C3A C4A C5A -1.5(4) . . . . ?
Nb1 C3A C4A C5A -65.0(2) . . . . ?
C2A C3A C4A Nb1 63.5(2) . . . . ?
C2A C1A C5A C4A 3.1(4) . . . . ?
C6 C1A C5A C4A -177.8(3) . . . . ?
Nb1 C1A C5A C4A 65.2(2) . . . . ?
C2A C1A C5A Nb1 -62.1(2) . . . . ?
C6 C1A C5A Nb1 116.9(3) . . . . ?
C3A C4A C5A C1A -1.0(4) . . . . ?
Nb1 C4A C5A C1A -64.7(2) . . . . ?
C3A C4A C5A Nb1 63.6(2) . . . . ?
N1 C21A C22A C23A 180.000(1) . . . . ?
C26A C21A C22A C23A 0.000(1) . . . . ?
N1 C21A C22A C27A 0.000(1) . . . . ?
C26A C21A C22A C27A 180.000(1) . . . . ?
C21A C22A C23A C24A 0.000(1) . . . . ?
C27A C22A C23A C24A 180.000(0) . . . . ?
C22A C23A C24A C25A 0.000(0) . . . . ?
C23A C24A C25A C26A 0.000(1) . . . . ?
N1 C21A C26A C25A 180.000(1) . . . . ?
C22A C21A C26A C25A 0.000(1) . . . . ?
N1 C21A C26A C28A 0.000(2) . . . . ?
C22A C21A C26A C28A 180.000(1) . . . . ?
C24A C25A C26A C21A 0.000(1) . . . . ?
C24A C25A C26A C28A 180.000(1) . . . . ?
C7 C6 C1B C2B 42.5(11) . . . . ?
C14 C6 C1B C2B 168.5(9) . . . . ?
C7 C6 C1B C5B -141.7(8) . . . . ?
C14 C6 C1B C5B -15.7(10) . . . . ?
C7 C6 C1B Nb1 128.6(4) . . . . ?
C14 C6 C1B Nb1 -105.4(5) . . . . ?
C5B C1B C2B C3B 6.3(10) . . . . ?
C6 C1B C2B C3B -177.5(9) . . . . ?
Nb1 C1B C2B C3B 72.8(6) . . . . ?
C5B C1B C2B Nb1 -66.5(7) . . . . ?
C6 C1B C2B Nb1 109.7(10) . . . . ?
C1B C2B C3B C4B -9.0(11) . . . . ?
Nb1 C2B C3B C4B 65.6(7) . . . . ?
C1B C2B C3B Nb1 -74.6(6) . . . . ?
C2B C3B C4B C5B 7.9(11) . . . . ?
Nb1 C3B C4B C5B 69.0(7) . . . . ?
C2B C3B C4B Nb1 -61.1(7) . . . . ?
C3B C4B C5B C1B -3.9(11) . . . . ?
Nb1 C4B C5B C1B 62.4(7) . . . . ?
C3B C4B C5B Nb1 -66.3(7) . . . . ?
C2B C1B C5B C4B -1.6(11) . . . . ?
C6 C1B C5B C4B -178.5(8) . . . . ?
Nb1 C1B C5B C4B -62.4(7) . . . . ?
C2B C1B C5B Nb1 60.8(6) . . . . ?
C6 C1B C5B Nb1 -116.0(7) . . . . ?
N1 C21B C22B C23B 180.000(2) . . . . ?
C26B C21B C22B C23B 0.000(2) . . . . ?
N1 C21B C22B C27B 0.000(2) . . . . ?
C26B C21B C22B C27B 180.000(2) . . . . ?
C21B C22B C23B C24B 0.000(1) . . . . ?
C27B C22B C23B C24B 180.000(2) . . . . ?
C22B C23B C24B C25B 0.000(1) . . . . ?
C23B C24B C25B C26B 0.000(1) . . . . ?
C24B C25B C26B C21B 0.000(2) . . . . ?
C24B C25B C26B C28B 180.000(1) . . . . ?
N1 C21B C26B C25B 180.000(2) . . . . ?
C22B C21B C26B C25B 0.000(2) . . . . ?
N1 C21B C26B C28B 0.000(2) . . . . ?
C22B C21B C26B C28B 180.000(2) . . . . ?

_refine_diff_density_max         1.491
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.062



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2180950'
loop_
_audit_author_name
_audit_author_address
'Marc Schmidtmann'
;Carl von Ossietzky Universitaet Oldenburg
Germany
;
_audit_update_record             
;
2022-06-21 deposited with the CCDC.	2022-07-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     Nb(C20H18)(C20H19)(C2H4)
_chemical_formula_sum            'C42 H41 Nb'
_chemical_formula_weight         638.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Nb Nb -0.1121 2.4826 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   24.1670(15)
_cell_length_b                   14.2843(10)
_cell_length_c                   18.8613(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6511.1(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9775
_cell_measurement_theta_min      3.88
_cell_measurement_theta_max      74.69

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_F_000             2672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    3.207
_shelx_estimated_absorpt_T_min   0.662
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7913
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I\mS microfocus'
_diffrn_measurement_device_type  'Bruker Photon III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            100489
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.594
_diffrn_reflns_theta_max         74.495
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             13195
_reflns_number_gt                12270
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.922
_reflns_Friedel_fraction_max     0.983
_reflns_Friedel_fraction_full    0.989

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0950P)²+8.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.420(19)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13195
_refine_ls_number_parameters     1055
_refine_ls_number_restraints     319
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1625
_refine_ls_wR_factor_gt          0.1583
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Nb1A Nb 0.36025(3) 0.77472(9) 0.29264(6) 0.0224(2) Uani 0.805(4) 1 d . . P A 1
C1A C 0.4461(4) 0.6882(6) 0.2705(5) 0.032(2) Uani 0.805(4) 1 d D . P A 1
C2A C 0.4018(4) 0.6265(6) 0.2654(5) 0.032(2) Uani 0.805(4) 1 d D . P A 1
H2A H 0.390472 0.594362 0.223759 0.038 Uiso 0.805(4) 1 calc R U P A 1
C3A C 0.3762(5) 0.6197(6) 0.3332(6) 0.036(2) Uani 0.805(4) 1 d D . P A 1
H3A H 0.344847 0.582604 0.344669 0.043 Uiso 0.805(4) 1 calc R U P A 1
C4A C 0.4055(4) 0.6774(6) 0.3797(5) 0.036(2) Uani 0.805(4) 1 d D . P A 1
H4A H 0.397592 0.685780 0.428611 0.043 Uiso 0.805(4) 1 calc R U P A 1
C5A C 0.4478(4) 0.7203(6) 0.3428(5) 0.0304(18) Uani 0.805(4) 1 d D . P A 1
H5A H 0.473693 0.763635 0.361890 0.036 Uiso 0.805(4) 1 calc R U P A 1
C6A C 0.4900(3) 0.7114(5) 0.2144(5) 0.0264(17) Uani 0.805(4) 1 d D . P A 1
H6A H 0.505234 0.774689 0.225911 0.032 Uiso 0.805(4) 1 calc R U P A 1
C7A C 0.5381(3) 0.6415(5) 0.2180(5) 0.0279(17) Uani 0.805(4) 1 d D . P A 1
C8A C 0.5328(4) 0.5498(6) 0.2423(5) 0.0315(18) Uani 0.805(4) 1 d D . P A 1
H8A H 0.498030 0.529179 0.259835 0.038 Uiso 0.805(4) 1 calc R U P A 1
C9A C 0.5771(4) 0.4877(6) 0.2414(6) 0.035(2) Uani 0.805(4) 1 d D . P A 1
H9A H 0.572261 0.425345 0.257696 0.042 Uiso 0.805(4) 1 calc R U P A 1
C10A C 0.6288(4) 0.5170(6) 0.2167(6) 0.0320(19) Uani 0.805(4) 1 d D . P A 1
C11A C 0.6349(4) 0.6077(7) 0.1939(6) 0.039(2) Uani 0.805(4) 1 d D . P A 1
H11A H 0.670257 0.628677 0.178542 0.047 Uiso 0.805(4) 1 calc R U P A 1
C12A C 0.5902(4) 0.6698(6) 0.1929(5) 0.035(2) Uani 0.805(4) 1 d D . P A 1
H12A H 0.595134 0.731439 0.175064 0.042 Uiso 0.805(4) 1 calc R U P A 1
C13A C 0.6768(4) 0.4492(7) 0.2157(7) 0.046(2) Uani 0.805(4) 1 d D . P A 1
H13A H 0.691762 0.442699 0.263691 0.069 Uiso 0.805(4) 1 calc R U P A 1
H13B H 0.705656 0.472905 0.183948 0.069 Uiso 0.805(4) 1 calc R U P A 1
H13C H 0.663941 0.388113 0.198734 0.069 Uiso 0.805(4) 1 calc R U P A 1
C14A C 0.4654(4) 0.7165(5) 0.1409(5) 0.029(2) Uani 0.805(4) 1 d D . P A 1
C15A C 0.4530(4) 0.8024(6) 0.1111(6) 0.035(2) Uani 0.805(4) 1 d D . P A 1
H15A H 0.460772 0.857451 0.137547 0.042 Uiso 0.805(4) 1 calc R U P A 1
C16A C 0.4296(5) 0.8116(8) 0.0435(6) 0.044(3) Uani 0.805(4) 1 d D . P A 1
H16A H 0.422502 0.872013 0.024441 0.053 Uiso 0.805(4) 1 calc R U P A 1
C17A C 0.4168(5) 0.7316(7) 0.0041(6) 0.038(2) Uani 0.805(4) 1 d D . P A 1
C18A C 0.4284(5) 0.6443(8) 0.0339(5) 0.040(2) Uani 0.805(4) 1 d D . P A 1
H18A H 0.419756 0.588938 0.008219 0.048 Uiso 0.805(4) 1 calc R U P A 1
C19A C 0.4524(4) 0.6374(6) 0.1008(5) 0.0327(19) Uani 0.805(4) 1 d D . P A 1
H19A H 0.460151 0.577142 0.119738 0.039 Uiso 0.805(4) 1 calc R U P A 1
C20A C 0.3919(10) 0.7368(11) -0.0665(11) 0.060(5) Uani 0.805(4) 1 d D . P A 1
H20A H 0.353363 0.715697 -0.064131 0.091 Uiso 0.805(4) 1 calc R U P A 1
H20B H 0.412588 0.696646 -0.099236 0.091 Uiso 0.805(4) 1 calc R U P A 1
H20C H 0.393051 0.801657 -0.083495 0.091 Uiso 0.805(4) 1 calc R U P A 1
C21A C 0.2686(3) 0.7895(6) 0.2889(6) 0.0319(18) Uani 0.805(4) 1 d D . P A 1
C22A C 0.2815(4) 0.7160(7) 0.2405(5) 0.038(2) Uani 0.805(4) 1 d D . P A 1
H22A H 0.271522 0.652127 0.246497 0.045 Uiso 0.805(4) 1 calc R U P A 1
C23A C 0.3110(5) 0.7524(7) 0.1829(7) 0.034(3) Uani 0.805(4) 1 d D . P A 1
H23A H 0.325756 0.716984 0.144640 0.041 Uiso 0.805(4) 1 calc R U P A 1
C24A C 0.3153(4) 0.8514(7) 0.1911(4) 0.035(2) Uani 0.805(4) 1 d D . P A 1
H24A H 0.332260 0.894347 0.159449 0.042 Uiso 0.805(4) 1 calc R U P A 1
C25A C 0.2886(3) 0.8728(7) 0.2571(5) 0.0313(19) Uani 0.805(4) 1 d D . P A 1
H25A H 0.284968 0.933749 0.276581 0.038 Uiso 0.805(4) 1 calc R U P A 1
C26A C 0.2725(4) 0.7782(7) 0.3653(6) 0.033(2) Uani 0.805(4) 1 d D . P A 1
C27A C 0.2624(4) 0.8628(6) 0.4106(6) 0.029(2) Uani 0.805(4) 1 d D . P A 1
C28A C 0.2167(4) 0.9198(7) 0.3957(6) 0.033(2) Uani 0.805(4) 1 d D . P A 1
H28A H 0.194216 0.906487 0.355583 0.039 Uiso 0.805(4) 1 calc R U P A 1
C29A C 0.2039(4) 0.9948(8) 0.4382(6) 0.035(2) Uani 0.805(4) 1 d D . P A 1
H29A H 0.172220 1.031638 0.427895 0.042 Uiso 0.805(4) 1 calc R U P A 1
C30A C 0.2371(4) 1.0177(7) 0.4968(5) 0.036(2) Uani 0.805(4) 1 d D . P A 1
C31A C 0.2822(4) 0.9618(8) 0.5106(6) 0.035(2) Uani 0.805(4) 1 d D . P A 1
H31A H 0.305004 0.975718 0.550268 0.042 Uiso 0.805(4) 1 calc R U P A 1
C32A C 0.2951(5) 0.8863(7) 0.4684(7) 0.034(2) Uani 0.805(4) 1 d D . P A 1
H32A H 0.326840 0.849748 0.478994 0.041 Uiso 0.805(4) 1 calc R U P A 1
C33A C 0.2223(6) 1.0999(8) 0.5439(7) 0.052(3) Uani 0.805(4) 1 d D . P A 1
H33A H 0.218810 1.156578 0.514959 0.078 Uiso 0.805(4) 1 calc R U P A 1
H33B H 0.251485 1.108983 0.579356 0.078 Uiso 0.805(4) 1 calc R U P A 1
H33C H 0.187128 1.087363 0.567906 0.078 Uiso 0.805(4) 1 calc R U P A 1
C34A C 0.2577(5) 0.6889(7) 0.4001(7) 0.042(3) Uani 0.805(4) 1 d D . P A 1
C35A C 0.2812(6) 0.6576(8) 0.4625(7) 0.050(4) Uani 0.805(4) 1 d D . P A 1
H35A H 0.307861 0.697024 0.484349 0.060 Uiso 0.805(4) 1 calc R U P A 1
C36A C 0.2687(6) 0.5709(10) 0.4971(8) 0.058(4) Uani 0.805(4) 1 d D . P A 1
H36A H 0.288100 0.552527 0.538673 0.070 Uiso 0.805(4) 1 calc R U P A 1
C37A C 0.2279(5) 0.5147(9) 0.4685(8) 0.058(4) Uani 0.805(4) 1 d D . P A 1
C38A C 0.2027(5) 0.5428(9) 0.4074(9) 0.058(4) Uani 0.805(4) 1 d D . P A 1
H38A H 0.174669 0.504471 0.387185 0.069 Uiso 0.805(4) 1 calc R U P A 1
C39A C 0.2171(4) 0.6268(8) 0.3735(8) 0.049(3) Uani 0.805(4) 1 d D . P A 1
H39A H 0.198638 0.642772 0.330686 0.059 Uiso 0.805(4) 1 calc R U P A 1
C40A C 0.2122(6) 0.4221(8) 0.5052(9) 0.067(4) Uani 0.805(4) 1 d D . P A 1
H40A H 0.242234 0.402814 0.536895 0.100 Uiso 0.805(4) 1 calc R U P A 1
H40B H 0.206123 0.373624 0.469296 0.100 Uiso 0.805(4) 1 calc R U P A 1
H40C H 0.178228 0.431022 0.532794 0.100 Uiso 0.805(4) 1 calc R U P A 1
C41A C 0.3857(5) 0.9061(8) 0.3492(6) 0.038(2) Uani 0.805(4) 1 d D . P A 1
H41A H 0.356937 0.954921 0.354450 0.046 Uiso 0.805(4) 1 calc R U P A 1
H41B H 0.408754 0.897888 0.392139 0.046 Uiso 0.805(4) 1 calc R U P A 1
C42A C 0.4142(4) 0.9035(5) 0.2828(5) 0.030(2) Uani 0.805(4) 1 d D . P A 1
H42A H 0.454646 0.893314 0.284687 0.036 Uiso 0.805(4) 1 calc R U P A 1
H42B H 0.402777 0.950403 0.246961 0.036 Uiso 0.805(4) 1 calc R U P A 1
Nb2A Nb 0.38794(3) 0.23954(11) 0.15405(5) 0.0222(2) Uani 0.805(4) 1 d . . P A 1
C43A C 0.3000(3) 0.3197(5) 0.1756(4) 0.0226(16) Uani 0.805(4) 1 d D . P A 1
C44A C 0.2981(3) 0.2873(6) 0.1040(4) 0.0291(18) Uani 0.805(4) 1 d D . P A 1
H44A H 0.272384 0.243073 0.085790 0.035 Uiso 0.805(4) 1 calc R U P A 1
C45A C 0.3398(4) 0.3304(6) 0.0650(5) 0.0348(19) Uani 0.805(4) 1 d D . P A 1
H45A H 0.347713 0.320584 0.016178 0.042 Uiso 0.805(4) 1 calc R U P A 1
C46A C 0.3681(6) 0.3912(8) 0.1112(7) 0.042(3) Uani 0.805(4) 1 d D . P A 1
H46A H 0.398424 0.429937 0.098473 0.050 Uiso 0.805(4) 1 calc R U P A 1
C47A C 0.3443(5) 0.3857(6) 0.1794(6) 0.031(2) Uani 0.805(4) 1 d D . P A 1
H47A H 0.355610 0.419611 0.220216 0.037 Uiso 0.805(4) 1 calc R U P A 1
C48A C 0.2582(3) 0.2955(5) 0.2324(4) 0.0239(15) Uani 0.805(4) 1 d D . P A 1
H48A H 0.243398 0.232211 0.220169 0.029 Uiso 0.805(4) 1 calc R U P A 1
C49A C 0.2839(3) 0.2867(5) 0.3060(4) 0.0236(17) Uani 0.805(4) 1 d D . P A 1
C50A C 0.2972(4) 0.3673(6) 0.3453(5) 0.0312(18) Uani 0.805(4) 1 d D . P A 1
H50A H 0.288802 0.427595 0.326855 0.037 Uiso 0.805(4) 1 calc R U P A 1
C51A C 0.3223(5) 0.3589(8) 0.4107(6) 0.042(2) Uani 0.805(4) 1 d D . P A 1
H51A H 0.333131 0.413449 0.435947 0.050 Uiso 0.805(4) 1 calc R U P A 1
C52A C 0.3319(6) 0.2707(8) 0.4400(7) 0.045(3) Uani 0.805(4) 1 d D . P A 1
C53A C 0.3178(4) 0.1922(8) 0.4022(6) 0.039(2) Uani 0.805(4) 1 d D . P A 1
H53A H 0.324629 0.131893 0.421587 0.047 Uiso 0.805(4) 1 calc R U P A 1
C54A C 0.2930(4) 0.2005(6) 0.3346(5) 0.0318(19) Uani 0.805(4) 1 d D . P A 1
H54A H 0.282586 0.145912 0.309124 0.038 Uiso 0.805(4) 1 calc R U P A 1
C55A C 0.3550(12) 0.2582(17) 0.5203(10) 0.083(7) Uani 0.805(4) 1 d D . P A 1
H55A H 0.379453 0.310687 0.531985 0.124 Uiso 0.805(4) 1 calc R U P A 1
H55B H 0.375627 0.199352 0.523884 0.124 Uiso 0.805(4) 1 calc R U P A 1
H55C H 0.323778 0.257069 0.553462 0.124 Uiso 0.805(4) 1 calc R U P A 1
C56A C 0.2089(3) 0.3623(5) 0.2313(4) 0.0244(16) Uani 0.805(4) 1 d D . P A 1
C57A C 0.1575(3) 0.3313(6) 0.2562(5) 0.0305(18) Uani 0.805(4) 1 d D . P A 1
H57A H 0.153546 0.268834 0.272641 0.037 Uiso 0.805(4) 1 calc R U P A 1
C58A C 0.1120(4) 0.3911(7) 0.2571(6) 0.037(2) Uani 0.805(4) 1 d D . P A 1
H58A H 0.077727 0.369095 0.275186 0.045 Uiso 0.805(4) 1 calc R U P A 1
C59A C 0.1158(4) 0.4822(7) 0.2323(5) 0.0307(19) Uani 0.805(4) 1 d D . P A 1
C60A C 0.1672(4) 0.5140(6) 0.2072(6) 0.0333(19) Uani 0.805(4) 1 d D . P A 1
H60A H 0.170815 0.576521 0.190681 0.040 Uiso 0.805(4) 1 calc R U P A 1
C61A C 0.2133(4) 0.4545(6) 0.2061(6) 0.0306(19) Uani 0.805(4) 1 d D . P A 1
H61A H 0.247642 0.476571 0.188285 0.037 Uiso 0.805(4) 1 calc R U P A 1
C62A C 0.0668(4) 0.5474(7) 0.2348(7) 0.040(2) Uani 0.805(4) 1 d D . P A 1
H62A H 0.033555 0.511975 0.247606 0.060 Uiso 0.805(4) 1 calc R U P A 1
H62B H 0.061609 0.576341 0.188185 0.060 Uiso 0.805(4) 1 calc R U P A 1
H62C H 0.073425 0.596261 0.270296 0.060 Uiso 0.805(4) 1 calc R U P A 1
C63A C 0.4805(3) 0.2301(6) 0.1567(6) 0.0300(17) Uani 0.805(4) 1 d D . P A 1
C64A C 0.4607(4) 0.1470(8) 0.1929(5) 0.037(2) Uani 0.805(4) 1 d D . P A 1
H64A H 0.464594 0.084574 0.176280 0.045 Uiso 0.805(4) 1 calc R U P A 1
C65A C 0.4348(4) 0.1740(8) 0.2568(5) 0.039(2) Uani 0.805(4) 1 d D . P A 1
H65A H 0.417819 0.132835 0.289868 0.047 Uiso 0.805(4) 1 calc R U P A 1
C66A C 0.4382(5) 0.2716(9) 0.2636(7) 0.043(3) Uani 0.805(4) 1 d D . P A 1
H66A H 0.424385 0.308332 0.301594 0.052 Uiso 0.805(4) 1 calc R U P A 1
C67A C 0.4665(4) 0.3049(8) 0.2024(5) 0.038(2) Uani 0.805(4) 1 d D . P A 1
H67A H 0.474835 0.368815 0.193486 0.045 Uiso 0.805(4) 1 calc R U P A 1
C68A C 0.4744(4) 0.2350(6) 0.0799(6) 0.028(2) Uani 0.805(4) 1 d D . P A 1
C69A C 0.4893(5) 0.3230(6) 0.0417(6) 0.033(2) Uani 0.805(4) 1 d D . P A 1
C70A C 0.5304(5) 0.3827(10) 0.0667(7) 0.046(3) Uani 0.805(4) 1 d D . P A 1
H70A H 0.548945 0.368051 0.109694 0.055 Uiso 0.805(4) 1 calc R U P A 1
C71A C 0.5447(5) 0.4635(8) 0.0298(8) 0.049(3) Uani 0.805(4) 1 d D . P A 1
H71A H 0.573142 0.502742 0.047933 0.059 Uiso 0.805(4) 1 calc R U P A 1
C72A C 0.5188(7) 0.4877(11) -0.0321(10) 0.060(4) Uani 0.805(4) 1 d D . P A 1
C73A C 0.4767(7) 0.4299(11) -0.0562(10) 0.048(3) Uani 0.805(4) 1 d D . P A 1
H73A H 0.457271 0.446758 -0.098038 0.058 Uiso 0.805(4) 1 calc R U P A 1
C74A C 0.4619(5) 0.3480(7) -0.0211(6) 0.037(3) Uani 0.805(4) 1 d D . P A 1
H74A H 0.433427 0.309232 -0.039536 0.044 Uiso 0.805(4) 1 calc R U P A 1
C75A C 0.5322(9) 0.5766(12) -0.0733(10) 0.076(6) Uani 0.805(4) 1 d D . P A 1
H75A H 0.531719 0.630318 -0.041001 0.115 Uiso 0.805(4) 1 calc R U P A 1
H75B H 0.504489 0.585751 -0.110589 0.115 Uiso 0.805(4) 1 calc R U P A 1
H75C H 0.568945 0.570790 -0.094774 0.115 Uiso 0.805(4) 1 calc R U P A 1
C76A C 0.4872(4) 0.1477(7) 0.0386(6) 0.030(2) Uani 0.805(4) 1 d D . P A 1
C77A C 0.4545(4) 0.1171(8) -0.0189(6) 0.034(2) Uani 0.805(4) 1 d D . P A 1
H77A H 0.422530 0.151491 -0.032181 0.041 Uiso 0.805(4) 1 calc R U P A 1
C78A C 0.4689(5) 0.0372(8) -0.0562(6) 0.040(3) Uani 0.805(4) 1 d D . P A 1
H78A H 0.447393 0.019637 -0.096242 0.048 Uiso 0.805(4) 1 calc R U P A 1
C79A C 0.5144(5) -0.0191(8) -0.0366(7) 0.043(3) Uani 0.805(4) 1 d D . P A 1
C80A C 0.5457(5) 0.0119(9) 0.0198(8) 0.048(3) Uani 0.805(4) 1 d D . P A 1
H80A H 0.576984 -0.023700 0.034108 0.057 Uiso 0.805(4) 1 calc R U P A 1
C81A C 0.5332(5) 0.0928(8) 0.0562(6) 0.040(3) Uani 0.805(4) 1 d D . P A 1
H81A H 0.556343 0.111781 0.094263 0.048 Uiso 0.805(4) 1 calc R U P A 1
C82A C 0.5269(6) -0.1075(11) -0.0768(10) 0.069(5) Uani 0.805(4) 1 d D . P A 1
H82A H 0.513893 -0.161600 -0.049525 0.103 Uiso 0.805(4) 1 calc R U P A 1
H82B H 0.566938 -0.112669 -0.084259 0.103 Uiso 0.805(4) 1 calc R U P A 1
H82C H 0.508070 -0.105936 -0.122780 0.103 Uiso 0.805(4) 1 calc R U P A 1
C83A C 0.3359(4) 0.1075(6) 0.1696(6) 0.032(2) Uani 0.805(4) 1 d D . P A 1
H83A H 0.348782 0.062924 0.206257 0.038 Uiso 0.805(4) 1 calc R U P A 1
H83B H 0.295238 0.115584 0.168643 0.038 Uiso 0.805(4) 1 calc R U P A 1
C84A C 0.3634(5) 0.1032(8) 0.1020(7) 0.038(3) Uani 0.805(4) 1 d D . P A 1
H84A H 0.339386 0.108085 0.059594 0.046 Uiso 0.805(4) 1 calc R U P A 1
H84B H 0.392853 0.055501 0.097155 0.046 Uiso 0.805(4) 1 calc R U P A 1
Nb1B Nb 0.36104(16) 0.7418(4) 0.2999(4) 0.0264(13) Uiso 0.195(4) 1 d . . P A 2
C1B C 0.4520(10) 0.817(2) 0.2748(15) 0.050(3) Uiso 0.195(4) 1 d D . P A 2
C2B C 0.4516(11) 0.786(2) 0.3482(16) 0.050(3) Uiso 0.195(4) 1 d D . P A 2
H2B H 0.475158 0.739431 0.368146 0.060 Uiso 0.195(4) 1 calc R U P A 2
C3B C 0.4112(12) 0.835(2) 0.3837(16) 0.050(3) Uiso 0.195(4) 1 d D . P A 2
H3B H 0.401905 0.828832 0.432462 0.060 Uiso 0.195(4) 1 calc R U P A 2
C4B C 0.3859(16) 0.897(2) 0.334(2) 0.050(3) Uiso 0.195(4) 1 d D . P A 2
H4B H 0.356846 0.939211 0.345406 0.060 Uiso 0.195(4) 1 calc R U P A 2
C5B C 0.4100(14) 0.886(2) 0.267(2) 0.050(3) Uiso 0.195(4) 1 d D . P A 2
H5B H 0.400274 0.919097 0.225221 0.060 Uiso 0.195(4) 1 calc R U P A 2
C6B C 0.4940(12) 0.792(2) 0.2186(16) 0.050(3) Uiso 0.195(4) 1 d D . P A 2
H6B H 0.509691 0.729353 0.231666 0.060 Uiso 0.195(4) 1 calc R U P A 2
C7B C 0.5427(13) 0.861(2) 0.216(2) 0.050(3) Uiso 0.195(4) 1 d D . P A 2
C8B C 0.5396(17) 0.953(3) 0.242(3) 0.050(3) Uiso 0.195(4) 1 d D . P A 2
H8B H 0.505805 0.975401 0.260797 0.060 Uiso 0.195(4) 1 calc R U P A 2
C9B C 0.5851(16) 1.011(3) 0.239(3) 0.050(3) Uiso 0.195(4) 1 d D . P A 2
H9B H 0.582587 1.072828 0.257192 0.060 Uiso 0.195(4) 1 calc R U P A 2
C10B C 0.6348(16) 0.979(3) 0.210(3) 0.050(3) Uiso 0.195(4) 1 d D . P A 2
C11B C 0.6384(14) 0.888(3) 0.187(3) 0.050(3) Uiso 0.195(4) 1 d D . P A 2
H11B H 0.673184 0.863258 0.172543 0.060 Uiso 0.195(4) 1 calc R U P A 2
C12B C 0.5910(13) 0.830(3) 0.185(3) 0.050(3) Uiso 0.195(4) 1 d D . P A 2
H12B H 0.592379 0.771033 0.162018 0.060 Uiso 0.195(4) 1 calc R U P A 2
C13B C 0.6915(19) 1.040(4) 0.212(4) 0.050(3) Uiso 0.195(4) 1 d D . P A 2
H13D H 0.682542 1.106750 0.209134 0.075 Uiso 0.195(4) 1 calc R U P A 2
H13E H 0.714804 1.022348 0.171658 0.075 Uiso 0.195(4) 1 calc R U P A 2
H13F H 0.711383 1.027432 0.256304 0.075 Uiso 0.195(4) 1 calc R U P A 2
C14B C 0.4681(19) 0.781(3) 0.1445(18) 0.050(3) Uiso 0.195(4) 1 d D . P A 2
C15B C 0.453(2) 0.861(3) 0.106(2) 0.050(3) Uiso 0.195(4) 1 d D . P A 2
H15B H 0.456271 0.921028 0.127492 0.060 Uiso 0.195(4) 1 calc R U P A 2
C16B C 0.433(2) 0.853(3) 0.037(2) 0.050(3) Uiso 0.195(4) 1 d D . P A 2
H16B H 0.424758 0.907779 0.010636 0.060 Uiso 0.195(4) 1 calc R U P A 2
C17B C 0.426(3) 0.766(3) 0.005(2) 0.050(3) Uiso 0.195(4) 1 d D . P A 2
C18B C 0.441(2) 0.684(3) 0.041(2) 0.050(3) Uiso 0.195(4) 1 d D . P A 2
H18B H 0.438955 0.624173 0.018940 0.060 Uiso 0.195(4) 1 calc R U P A 2
C19B C 0.459(2) 0.694(3) 0.112(2) 0.050(3) Uiso 0.195(4) 1 d D . P A 2
H19B H 0.466223 0.639302 0.138342 0.060 Uiso 0.195(4) 1 calc R U P A 2
C20B C 0.397(4) 0.760(5) -0.066(3) 0.050(3) Uiso 0.195(4) 1 d D . P A 2
H20D H 0.359811 0.786454 -0.062318 0.075 Uiso 0.195(4) 1 calc R U P A 2
H20E H 0.394289 0.693905 -0.080615 0.075 Uiso 0.195(4) 1 calc R U P A 2
H20F H 0.418174 0.794535 -0.101935 0.075 Uiso 0.195(4) 1 calc R U P A 2
C21B C 0.2692(11) 0.746(2) 0.2898(18) 0.050(3) Uiso 0.195(4) 1 d D . P A 2
C22B C 0.2866(13) 0.658(2) 0.2588(18) 0.050(3) Uiso 0.195(4) 1 d D . P A 2
H22B H 0.280664 0.597182 0.278288 0.060 Uiso 0.195(4) 1 calc R U P A 2
C23B C 0.3143(14) 0.678(2) 0.1939(16) 0.050(3) Uiso 0.195(4) 1 d D . P A 2
H23B H 0.330230 0.633303 0.162642 0.060 Uiso 0.195(4) 1 calc R U P A 2
C24B C 0.3141(17) 0.776(3) 0.1838(18) 0.050(3) Uiso 0.195(4) 1 d D . P A 2
H24B H 0.329968 0.808438 0.145037 0.060 Uiso 0.195(4) 1 calc R U P A 2
C25B C 0.2859(12) 0.816(2) 0.2425(19) 0.050(3) Uiso 0.195(4) 1 d D . P A 2
H25B H 0.279380 0.880993 0.248657 0.060 Uiso 0.195(4) 1 calc R U P A 2
C26B C 0.2746(14) 0.754(2) 0.3665(19) 0.050(3) Uiso 0.195(4) 1 d D . P A 2
C27B C 0.256(2) 0.838(3) 0.405(3) 0.050(3) Uiso 0.195(4) 1 d D . P A 2
C28B C 0.210(2) 0.890(3) 0.383(3) 0.050(3) Uiso 0.195(4) 1 d D . P A 2
H28B H 0.186852 0.866149 0.346968 0.060 Uiso 0.195(4) 1 calc R U P A 2
C29B C 0.197(2) 0.977(3) 0.413(3) 0.050(3) Uiso 0.195(4) 1 d D . P A 2
H29B H 0.169950 1.015340 0.392019 0.060 Uiso 0.195(4) 1 calc R U P A 2
C30B C 0.223(2) 1.006(3) 0.474(3) 0.050(3) Uiso 0.195(4) 1 d D . P A 2
C31B C 0.268(2) 0.952(4) 0.497(3) 0.050(3) Uiso 0.195(4) 1 d D . P A 2
H31B H 0.287560 0.972944 0.537623 0.060 Uiso 0.195(4) 1 calc R U P A 2
C32B C 0.284(3) 0.870(4) 0.464(4) 0.050(3) Uiso 0.195(4) 1 d D . P A 2
H32B H 0.315103 0.836073 0.482018 0.060 Uiso 0.195(4) 1 calc R U P A 2
C33B C 0.210(2) 1.095(3) 0.513(3) 0.050(3) Uiso 0.195(4) 1 d D . P A 2
H33D H 0.191586 1.139246 0.481231 0.075 Uiso 0.195(4) 1 calc R U P A 2
H33E H 0.244661 1.123389 0.530527 0.075 Uiso 0.195(4) 1 calc R U P A 2
H33F H 0.185998 1.081089 0.553397 0.075 Uiso 0.195(4) 1 calc R U P A 2
C34B C 0.256(2) 0.665(3) 0.400(3) 0.050(3) Uiso 0.195(4) 1 d D . P A 2
C35B C 0.280(3) 0.633(4) 0.463(3) 0.050(3) Uiso 0.195(4) 1 d D . P A 2
H35B H 0.312913 0.657867 0.483541 0.060 Uiso 0.195(4) 1 calc R U P A 2
C36B C 0.250(2) 0.560(4) 0.493(3) 0.050(3) Uiso 0.195(4) 1 d D . P A 2
H36B H 0.259372 0.537900 0.538599 0.060 Uiso 0.195(4) 1 calc R U P A 2
C37B C 0.206(2) 0.518(3) 0.456(3) 0.050(3) Uiso 0.195(4) 1 d D . P A 2
C38B C 0.186(2) 0.551(4) 0.392(3) 0.050(3) Uiso 0.195(4) 1 d D . P A 2
H38B H 0.162444 0.514715 0.362577 0.060 Uiso 0.195(4) 1 calc R U P A 2
C39B C 0.204(2) 0.639(4) 0.374(3) 0.050(3) Uiso 0.195(4) 1 d D . P A 2
H39B H 0.181772 0.680013 0.345335 0.060 Uiso 0.195(4) 1 calc R U P A 2
C40B C 0.185(2) 0.430(3) 0.491(3) 0.050(3) Uiso 0.195(4) 1 d D . P A 2
H40D H 0.204457 0.421417 0.536470 0.075 Uiso 0.195(4) 1 calc R U P A 2
H40E H 0.193048 0.375871 0.460341 0.075 Uiso 0.195(4) 1 calc R U P A 2
H40F H 0.145534 0.434786 0.499097 0.075 Uiso 0.195(4) 1 calc R U P A 2
C41B C 0.4099(15) 0.608(2) 0.285(2) 0.050(3) Uiso 0.195(4) 1 d D . P A 2
H41C H 0.396117 0.563758 0.248578 0.060 Uiso 0.195(4) 1 calc R U P A 2
H41D H 0.450742 0.613531 0.286212 0.060 Uiso 0.195(4) 1 calc R U P A 2
C42B C 0.3818(17) 0.609(2) 0.351(2) 0.050(3) Uiso 0.195(4) 1 d D . P A 2
H42C H 0.405549 0.613056 0.393825 0.060 Uiso 0.195(4) 1 calc R U P A 2
H42D H 0.351158 0.563496 0.356353 0.060 Uiso 0.195(4) 1 calc R U P A 2
Nb2B Nb 0.3892(2) 0.2667(3) 0.1568(4) 0.0253(13) Uiso 0.195(4) 1 d . . P A 2
C43B C 0.3018(9) 0.181(2) 0.1758(14) 0.037(2) Uiso 0.195(4) 1 d D . P A 2
C44B C 0.3450(13) 0.117(2) 0.180(2) 0.037(2) Uiso 0.195(4) 1 d D . P A 2
H44B H 0.356136 0.083467 0.221010 0.044 Uiso 0.195(4) 1 calc R U P A 2
C45B C 0.3699(15) 0.110(2) 0.111(2) 0.037(2) Uiso 0.195(4) 1 d D . P A 2
H45B H 0.400428 0.071814 0.098322 0.044 Uiso 0.195(4) 1 calc R U P A 2
C46B C 0.3411(11) 0.171(2) 0.0662(15) 0.037(2) Uiso 0.195(4) 1 d D . P A 2
H46B H 0.348734 0.180006 0.017281 0.044 Uiso 0.195(4) 1 calc R U P A 2
C47B C 0.3000(10) 0.215(2) 0.1037(14) 0.037(2) Uiso 0.195(4) 1 d D . P A 2
H47B H 0.274717 0.259577 0.085391 0.044 Uiso 0.195(4) 1 calc R U P A 2
C48B C 0.2583(11) 0.211(2) 0.2310(14) 0.037(2) Uiso 0.195(4) 1 d D . P A 2
H48B H 0.244718 0.274221 0.216740 0.044 Uiso 0.195(4) 1 calc R U P A 2
C49B C 0.2089(11) 0.145(2) 0.229(2) 0.037(2) Uiso 0.195(4) 1 d D . P A 2
C50B C 0.2114(14) 0.052(2) 0.205(2) 0.037(2) Uiso 0.195(4) 1 d D . P A 2
H50B H 0.245803 0.026975 0.189613 0.044 Uiso 0.195(4) 1 calc R U P A 2
C51B C 0.1649(13) -0.005(2) 0.204(2) 0.037(2) Uiso 0.195(4) 1 d D . P A 2
H51B H 0.167557 -0.066677 0.185964 0.044 Uiso 0.195(4) 1 calc R U P A 2
C52B C 0.1147(14) 0.028(2) 0.229(2) 0.037(2) Uiso 0.195(4) 1 d D . P A 2
C53B C 0.1128(12) 0.116(2) 0.259(2) 0.037(2) Uiso 0.195(4) 1 d D . P A 2
H53B H 0.080273 0.135844 0.282740 0.044 Uiso 0.195(4) 1 calc R U P A 2
C54B C 0.1578(11) 0.176(2) 0.255(2) 0.037(2) Uiso 0.195(4) 1 d D . P A 2
H54B H 0.153951 0.238786 0.269695 0.044 Uiso 0.195(4) 1 calc R U P A 2
C55B C 0.0653(16) -0.036(3) 0.237(2) 0.037(2) Uiso 0.195(4) 1 d D . P A 2
H55D H 0.061281 -0.074202 0.194708 0.055 Uiso 0.195(4) 1 calc R U P A 2
H55E H 0.031885 0.002331 0.243912 0.055 Uiso 0.195(4) 1 calc R U P A 2
H55F H 0.070579 -0.076128 0.278702 0.055 Uiso 0.195(4) 1 calc R U P A 2
C56B C 0.2845(16) 0.221(3) 0.3036(16) 0.037(2) Uiso 0.195(4) 1 d D . P A 2
C57B C 0.2893(19) 0.309(3) 0.3329(19) 0.037(2) Uiso 0.195(4) 1 d D . P A 2
H57B H 0.273465 0.362025 0.310487 0.044 Uiso 0.195(4) 1 calc R U P A 2
C58B C 0.3187(18) 0.317(2) 0.3973(19) 0.037(2) Uiso 0.195(4) 1 d D . P A 2
H58B H 0.330930 0.376585 0.413422 0.044 Uiso 0.195(4) 1 calc R U P A 2
C59B C 0.330(3) 0.236(2) 0.438(2) 0.037(2) Uiso 0.195(4) 1 d D . P A 2
C60B C 0.3237(17) 0.147(3) 0.4081(19) 0.037(2) Uiso 0.195(4) 1 d D . P A 2
H60B H 0.339193 0.093429 0.430297 0.044 Uiso 0.195(4) 1 calc R U P A 2
C61B C 0.2940(17) 0.140(2) 0.3443(18) 0.037(2) Uiso 0.195(4) 1 d D . P A 2
H61B H 0.280579 0.080524 0.328780 0.044 Uiso 0.195(4) 1 calc R U P A 2
C62B C 0.355(3) 0.254(4) 0.507(3) 0.037(2) Uiso 0.195(4) 1 d D . P A 2
H62D H 0.387188 0.294556 0.501477 0.055 Uiso 0.195(4) 1 calc R U P A 2
H62E H 0.366347 0.194436 0.528620 0.055 Uiso 0.195(4) 1 calc R U P A 2
H62F H 0.327756 0.284609 0.538130 0.055 Uiso 0.195(4) 1 calc R U P A 2
C63B C 0.4806(11) 0.273(2) 0.1572(16) 0.037(2) Uiso 0.195(4) 1 d D . P A 2
C64B C 0.4668(11) 0.200(2) 0.2039(16) 0.037(2) Uiso 0.195(4) 1 d D . P A 2
H64B H 0.475108 0.135305 0.196615 0.044 Uiso 0.195(4) 1 calc R U P A 2
C65B C 0.4387(15) 0.237(3) 0.2629(16) 0.037(2) Uiso 0.195(4) 1 d D . P A 2
H65B H 0.423598 0.201950 0.301119 0.044 Uiso 0.195(4) 1 calc R U P A 2
C66B C 0.4370(12) 0.336(2) 0.2553(14) 0.037(2) Uiso 0.195(4) 1 d D . P A 2
H66B H 0.421965 0.379543 0.288015 0.044 Uiso 0.195(4) 1 calc R U P A 2
C67B C 0.4626(11) 0.357(2) 0.1880(16) 0.037(2) Uiso 0.195(4) 1 d D . P A 2
H67B H 0.466675 0.417717 0.168033 0.044 Uiso 0.195(4) 1 calc R U P A 2
C68B C 0.4766(13) 0.263(2) 0.0807(17) 0.037(2) Uiso 0.195(4) 1 d D . P A 2
C69B C 0.487(2) 0.347(3) 0.036(3) 0.037(2) Uiso 0.195(4) 1 d D . P A 2
C70B C 0.536(2) 0.399(4) 0.048(3) 0.037(2) Uiso 0.195(4) 1 d D . P A 2
H70B H 0.559059 0.384576 0.087186 0.044 Uiso 0.195(4) 1 calc R U P A 2
C71B C 0.549(2) 0.469(3) 0.002(2) 0.037(2) Uiso 0.195(4) 1 d D . P A 2
H71B H 0.583920 0.498193 0.006577 0.044 Uiso 0.195(4) 1 calc R U P A 2
C72B C 0.513(3) 0.501(4) -0.050(3) 0.037(2) Uiso 0.195(4) 1 d D . P A 2
C73B C 0.469(3) 0.443(5) -0.067(4) 0.037(2) Uiso 0.195(4) 1 d D . P A 2
H73B H 0.449586 0.451176 -0.110499 0.044 Uiso 0.195(4) 1 calc R U P A 2
C74B C 0.455(2) 0.373(3) -0.021(3) 0.037(2) Uiso 0.195(4) 1 d D . P A 2
H74B H 0.420343 0.342012 -0.027575 0.044 Uiso 0.195(4) 1 calc R U P A 2
C75B C 0.530(3) 0.580(4) -0.099(3) 0.037(2) Uiso 0.195(4) 1 d D . P A 2
H75D H 0.545083 0.631668 -0.070528 0.055 Uiso 0.195(4) 1 calc R U P A 2
H75E H 0.497711 0.601903 -0.125360 0.055 Uiso 0.195(4) 1 calc R U P A 2
H75F H 0.558289 0.557462 -0.131801 0.055 Uiso 0.195(4) 1 calc R U P A 2
C76B C 0.493(2) 0.172(3) 0.048(2) 0.037(2) Uiso 0.195(4) 1 d D . P A 2
C77B C 0.4686(19) 0.136(3) -0.010(3) 0.037(2) Uiso 0.195(4) 1 d D . P A 2
H77B H 0.437397 0.168310 -0.028628 0.044 Uiso 0.195(4) 1 calc R U P A 2
C78B C 0.4851(19) 0.053(3) -0.047(2) 0.037(2) Uiso 0.195(4) 1 d D . P A 2
H78B H 0.467902 0.035267 -0.090152 0.044 Uiso 0.195(4) 1 calc R U P A 2
C79B C 0.527(2) -0.002(3) -0.017(3) 0.037(2) Uiso 0.195(4) 1 d D . P A 2
C80B C 0.551(2) 0.030(3) 0.042(3) 0.037(2) Uiso 0.195(4) 1 d D . P A 2
H80B H 0.580674 -0.005896 0.062630 0.044 Uiso 0.195(4) 1 calc R U P A 2
C81B C 0.535(2) 0.113(3) 0.076(2) 0.037(2) Uiso 0.195(4) 1 d D . P A 2
H81B H 0.552767 0.129563 0.119325 0.044 Uiso 0.195(4) 1 calc R U P A 2
C82B C 0.541(2) -0.095(3) -0.055(2) 0.037(2) Uiso 0.195(4) 1 d D . P A 2
H82D H 0.507802 -0.117900 -0.079784 0.055 Uiso 0.195(4) 1 calc R U P A 2
H82E H 0.552277 -0.141635 -0.019546 0.055 Uiso 0.195(4) 1 calc R U P A 2
H82F H 0.570781 -0.085512 -0.089047 0.055 Uiso 0.195(4) 1 calc R U P A 2
C83B C 0.3652(18) 0.398(2) 0.099(2) 0.037(2) Uiso 0.195(4) 1 d D . P A 2
H83C H 0.394353 0.445628 0.093533 0.044 Uiso 0.195(4) 1 calc R U P A 2
H83D H 0.341545 0.389767 0.056865 0.044 Uiso 0.195(4) 1 calc R U P A 2
C84B C 0.3377(15) 0.395(2) 0.167(3) 0.037(2) Uiso 0.195(4) 1 d D . P A 2
H84C H 0.297153 0.385656 0.165526 0.044 Uiso 0.195(4) 1 calc R U P A 2
H84D H 0.349906 0.441459 0.202155 0.044 Uiso 0.195(4) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Nb1A C21A 2.226(7) . ?
Nb1A C41A 2.245(11) . ?
Nb1A C42A 2.262(8) . ?
Nb1A C22A 2.301(9) . ?
Nb1A C25A 2.325(8) . ?
Nb1A C3A 2.374(8) . ?
Nb1A C2A 2.398(8) . ?
Nb1A C23A 2.409(12) . ?
Nb1A C4A 2.413(9) . ?
Nb1A C5A 2.445(8) . ?
Nb1A C1A 2.452(8) . ?
Nb1A C24A 2.459(9) . ?
C1A C2A 1.392(13) . ?
C1A C5A 1.440(12) . ?
C1A C6A 1.533(12) . ?
C2A C3A 1.423(14) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.397(15) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.381(13) . ?
C4A H4A 0.9500 . ?
C5A H5A 0.9500 . ?
C6A C14A 1.511(13) . ?
C6A C7A 1.534(10) . ?
C6A H6A 1.0000 . ?
C7A C8A 1.394(11) . ?
C7A C12A 1.405(12) . ?
C8A C9A 1.391(12) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.398(13) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.372(13) . ?
C10A C13A 1.510(13) . ?
C11A C12A 1.398(12) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A C15A 1.381(12) . ?
C14A C19A 1.396(12) . ?
C15A C16A 1.402(15) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.397(16) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.397(15) . ?
C17A C20A 1.46(2) . ?
C18A C19A 1.393(13) . ?
C18A H18A 0.9500 . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A C25A 1.417(13) . ?
C21A C22A 1.425(12) . ?
C21A C26A 1.455(16) . ?
C22A C23A 1.401(16) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.427(14) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.433(12) . ?
C24A H24A 0.9500 . ?
C25A H25A 0.9500 . ?
C26A C34A 1.479(15) . ?
C26A C27A 1.500(13) . ?
C27A C32A 1.386(15) . ?
C27A C28A 1.402(14) . ?
C28A C29A 1.373(14) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.403(13) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.376(15) . ?
C30A C33A 1.515(13) . ?
C31A C32A 1.376(14) . ?
C31A H31A 0.9500 . ?
C32A H32A 0.9500 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C34A C35A 1.380(17) . ?
C34A C39A 1.415(14) . ?
C35A C36A 1.431(17) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.383(19) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.36(2) . ?
C37A C40A 1.540(17) . ?
C38A C39A 1.40(2) . ?
C38A H38A 0.9500 . ?
C39A H39A 0.9500 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A C42A 1.429(14) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
Nb2A C63A 2.240(8) . ?
Nb2A C84A 2.261(10) . ?
Nb2A C83A 2.286(9) . ?
Nb2A C67A 2.304(9) . ?
Nb2A C64A 2.319(9) . ?
Nb2A C46A 2.362(10) . ?
Nb2A C47A 2.388(9) . ?
Nb2A C45A 2.421(9) . ?
Nb2A C65A 2.432(9) . ?
Nb2A C66A 2.440(12) . ?
Nb2A C43A 2.449(8) . ?
Nb2A C44A 2.464(8) . ?
C43A C47A 1.428(13) . ?
C43A C44A 1.429(11) . ?
C43A C48A 1.513(11) . ?
C44A C45A 1.391(12) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.408(18) . ?
C45A H45A 0.9500 . ?
C46A C47A 1.411(16) . ?
C46A H46A 0.9500 . ?
C47A H47A 0.9500 . ?
C48A C49A 1.525(11) . ?
C48A C56A 1.526(11) . ?
C48A H48A 1.0000 . ?
C49A C54A 1.362(12) . ?
C49A C50A 1.407(11) . ?
C50A C51A 1.381(14) . ?
C50A H50A 0.9500 . ?
C51A C52A 1.396(16) . ?
C51A H51A 0.9500 . ?
C52A C53A 1.372(18) . ?
C52A C55A 1.62(2) . ?
C53A C54A 1.414(14) . ?
C53A H53A 0.9500 . ?
C54A H54A 0.9500 . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C55A H55C 0.9800 . ?
C56A C57A 1.400(11) . ?
C56A C61A 1.404(12) . ?
C57A C58A 1.391(12) . ?
C57A H57A 0.9500 . ?
C58A C59A 1.386(13) . ?
C58A H58A 0.9500 . ?
C59A C60A 1.405(14) . ?
C59A C62A 1.507(12) . ?
C60A C61A 1.400(12) . ?
C60A H60A 0.9500 . ?
C61A H61A 0.9500 . ?
C62A H62A 0.9800 . ?
C62A H62B 0.9800 . ?
C62A H62C 0.9800 . ?
C63A C67A 1.414(14) . ?
C63A C64A 1.449(13) . ?
C63A C68A 1.457(16) . ?
C64A C65A 1.413(13) . ?
C64A H64A 0.9500 . ?
C65A C66A 1.402(16) . ?
C65A H65A 0.9500 . ?
C66A C67A 1.422(17) . ?
C66A H66A 0.9500 . ?
C67A H67A 0.9500 . ?
C68A C69A 1.493(13) . ?
C68A C76A 1.503(13) . ?
C69A C70A 1.391(16) . ?
C69A C74A 1.403(16) . ?
C70A C71A 1.393(17) . ?
C70A H70A 0.9500 . ?
C71A C72A 1.37(2) . ?
C71A H71A 0.9500 . ?
C72A C73A 1.39(2) . ?
C72A C75A 1.523(17) . ?
C73A C74A 1.390(16) . ?
C73A H73A 0.9500 . ?
C74A H74A 0.9500 . ?
C75A H75A 0.9800 . ?
C75A H75B 0.9800 . ?
C75A H75C 0.9800 . ?
C76A C81A 1.401(15) . ?
C76A C77A 1.411(14) . ?
C77A C78A 1.384(15) . ?
C77A H77A 0.9500 . ?
C78A C79A 1.412(17) . ?
C78A H78A 0.9500 . ?
C79A C80A 1.379(17) . ?
C79A C82A 1.504(16) . ?
C80A C81A 1.377(16) . ?
C80A H80A 0.9500 . ?
C81A H81A 0.9500 . ?
C82A H82A 0.9800 . ?
C82A H82B 0.9800 . ?
C82A H82C 0.9800 . ?
C83A C84A 1.438(16) . ?
C83A H83A 0.9900 . ?
C83A H83B 0.9900 . ?
C84A H84A 0.9900 . ?
C84A H84B 0.9900 . ?
Nb1B C42B 2.19(3) . ?
Nb1B C21B 2.23(3) . ?
Nb1B C41B 2.26(3) . ?
Nb1B C22B 2.30(3) . ?
Nb1B C25B 2.36(3) . ?
Nb1B C4B 2.39(3) . ?
Nb1B C3B 2.40(3) . ?
Nb1B C26B 2.44(3) . ?
Nb1B C2B 2.45(3) . ?
Nb1B C5B 2.46(3) . ?
Nb1B C23B 2.47(3) . ?
Nb1B C1B 2.49(2) . ?
C1B C5B 1.43(3) . ?
C1B C2B 1.45(3) . ?
C1B C6B 1.51(2) . ?
C2B C3B 1.38(3) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.42(3) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.40(3) . ?
C4B H4B 0.9500 . ?
C5B H5B 0.9500 . ?
C6B C7B 1.53(3) . ?
C6B C14B 1.54(3) . ?
C6B H6B 1.0000 . ?
C7B C12B 1.38(3) . ?
C7B C8B 1.41(3) . ?
C8B C9B 1.38(3) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.39(3) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.38(3) . ?
C10B C13B 1.62(3) . ?
C11B C12B 1.41(3) . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B C15B 1.39(3) . ?
C14B C19B 1.41(3) . ?
C15B C16B 1.40(3) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.39(3) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.41(3) . ?
C17B C20B 1.51(3) . ?
C18B C19B 1.41(3) . ?
C18B H18B 0.9500 . ?
C19B H19B 0.9500 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B C25B 1.40(3) . ?
C21B C22B 1.45(3) . ?
C21B C26B 1.46(3) . ?
C22B C23B 1.43(3) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.41(3) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.42(3) . ?
C24B H24B 0.9500 . ?
C25B H25B 0.9500 . ?
C26B C27B 1.48(3) . ?
C26B C34B 1.49(3) . ?
C27B C28B 1.39(3) . ?
C27B C32B 1.39(3) . ?
C28B C29B 1.39(3) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.36(3) . ?
C29B H29B 0.9500 . ?
C30B C31B 1.39(3) . ?
C30B C33B 1.51(3) . ?
C31B C32B 1.39(3) . ?
C31B H31B 0.9500 . ?
C32B H32B 0.9500 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B C35B 1.40(3) . ?
C34B C39B 1.41(3) . ?
C35B C36B 1.38(3) . ?
C35B H35B 0.9500 . ?
C36B C37B 1.41(3) . ?
C36B H36B 0.9500 . ?
C37B C38B 1.38(3) . ?
C37B C40B 1.50(3) . ?
C38B C39B 1.38(3) . ?
C38B H38B 0.9500 . ?
C39B H39B 0.9500 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41B C42B 1.42(3) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
Nb2B C63B 2.21(3) . ?
Nb2B C84B 2.22(3) . ?
Nb2B C83B 2.24(3) . ?
Nb2B C67B 2.27(2) . ?
Nb2B C64B 2.28(3) . ?
Nb2B C65B 2.37(3) . ?
Nb2B C66B 2.40(3) . ?
Nb2B C44B 2.43(3) . ?
Nb2B C45B 2.44(3) . ?
Nb2B C43B 2.47(2) . ?
Nb2B C46B 2.48(2) . ?
Nb2B C47B 2.49(2) . ?
C43B C44B 1.39(3) . ?
C43B C47B 1.45(2) . ?
C43B C48B 1.54(2) . ?
C44B C45B 1.43(3) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.40(3) . ?
C45B H45B 0.9500 . ?
C46B C47B 1.37(3) . ?
C46B H46B 0.9500 . ?
C47B H47B 0.9500 . ?
C48B C56B 1.52(3) . ?
C48B C49B 1.52(2) . ?
C48B H48B 1.0000 . ?
C49B C54B 1.40(2) . ?
C49B C50B 1.40(3) . ?
C50B C51B 1.38(3) . ?
C50B H50B 0.9500 . ?
C51B C52B 1.38(3) . ?
C51B H51B 0.9500 . ?
C52B C53B 1.38(3) . ?
C52B C55B 1.51(3) . ?
C53B C54B 1.38(3) . ?
C53B H53B 0.9500 . ?
C54B H54B 0.9500 . ?
C55B H55D 0.9800 . ?
C55B H55E 0.9800 . ?
C55B H55F 0.9800 . ?
C56B C57B 1.38(3) . ?
C56B C61B 1.41(3) . ?
C57B C58B 1.41(3) . ?
C57B H57B 0.9500 . ?
C58B C59B 1.41(3) . ?
C58B H58B 0.9500 . ?
C59B C60B 1.39(3) . ?
C59B C62B 1.47(3) . ?
C60B C61B 1.41(3) . ?
C60B H60B 0.9500 . ?
C61B H61B 0.9500 . ?
C62B H62D 0.9800 . ?
C62B H62E 0.9800 . ?
C62B H62F 0.9800 . ?
C63B C67B 1.40(3) . ?
C63B C64B 1.41(3) . ?
C63B C68B 1.46(3) . ?
C64B C65B 1.41(3) . ?
C64B H64B 0.9500 . ?
C65B C66B 1.42(3) . ?
C65B H65B 0.9500 . ?
C66B C67B 1.44(3) . ?
C66B H66B 0.9500 . ?
C67B H67B 0.9500 . ?
C68B C76B 1.48(3) . ?
C68B C69B 1.50(3) . ?
C69B C74B 1.38(3) . ?
C69B C70B 1.40(3) . ?
C70B C71B 1.36(3) . ?
C70B H70B 0.9500 . ?
C71B C72B 1.39(3) . ?
C71B H71B 0.9500 . ?
C72B C73B 1.38(3) . ?
C72B C75B 1.51(3) . ?
C73B C74B 1.37(3) . ?
C73B H73B 0.9500 . ?
C74B H74B 0.9500 . ?
C75B H75D 0.9800 . ?
C75B H75E 0.9800 . ?
C75B H75F 0.9800 . ?
C76B C77B 1.36(3) . ?
C76B C81B 1.43(3) . ?
C77B C78B 1.43(3) . ?
C77B H77B 0.9500 . ?
C78B C79B 1.40(3) . ?
C78B H78B 0.9500 . ?
C79B C80B 1.35(3) . ?
C79B C82B 1.54(3) . ?
C80B C81B 1.40(3) . ?
C80B H80B 0.9500 . ?
C81B H81B 0.9500 . ?
C82B H82D 0.9800 . ?
C82B H82E 0.9800 . ?
C82B H82F 0.9800 . ?
C83B C84B 1.43(3) . ?
C83B H83C 0.9900 . ?
C83B H83D 0.9900 . ?
C84B H84C 0.9900 . ?
C84B H84D 0.9900 . ?

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
C21A Nb1A C41A 102.1(4) . . ?
C21A Nb1A C42A 119.6(3) . . ?
C41A Nb1A C42A 37.0(4) . . ?
C21A Nb1A C22A 36.6(3) . . ?
C41A Nb1A C22A 137.3(4) . . ?
C42A Nb1A C22A 137.6(4) . . ?
C21A Nb1A C25A 36.2(3) . . ?
C41A Nb1A C25A 80.7(4) . . ?
C42A Nb1A C25A 85.1(3) . . ?
C22A Nb1A C25A 58.7(3) . . ?
C21A Nb1A C3A 105.1(4) . . ?
C41A Nb1A C3A 125.6(4) . . ?
C42A Nb1A C3A 133.8(4) . . ?
C22A Nb1A C3A 86.1(4) . . ?
C25A Nb1A C3A 140.9(4) . . ?
C21A Nb1A C2A 119.5(3) . . ?
C41A Nb1A C2A 136.5(4) . . ?
C42A Nb1A C2A 117.3(3) . . ?
C22A Nb1A C2A 86.2(4) . . ?
C25A Nb1A C2A 141.4(3) . . ?
C3A Nb1A C2A 34.7(3) . . ?
C21A Nb1A C23A 59.6(4) . . ?
C41A Nb1A C23A 130.9(4) . . ?
C42A Nb1A C23A 108.8(4) . . ?
C22A Nb1A C23A 34.5(4) . . ?
C25A Nb1A C23A 57.6(3) . . ?
C3A Nb1A C23A 103.5(4) . . ?
C2A Nb1A C23A 84.6(4) . . ?
C21A Nb1A C4A 121.8(4) . . ?
C41A Nb1A C4A 92.0(4) . . ?
C42A Nb1A C4A 105.3(3) . . ?
C22A Nb1A C4A 117.1(4) . . ?
C25A Nb1A C4A 151.7(3) . . ?
C3A Nb1A C4A 33.9(4) . . ?
C2A Nb1A C4A 56.5(3) . . ?
C23A Nb1A C4A 137.1(3) . . ?
C21A Nb1A C5A 154.7(4) . . ?
C41A Nb1A C5A 81.1(4) . . ?
C42A Nb1A C5A 78.0(3) . . ?
C22A Nb1A C5A 140.0(3) . . ?
C25A Nb1A C5A 161.3(3) . . ?
C3A Nb1A C5A 55.8(4) . . ?
C2A Nb1A C5A 56.0(3) . . ?
C23A Nb1A C5A 135.9(4) . . ?
C4A Nb1A C5A 33.0(3) . . ?
C21A Nb1A C1A 152.2(3) . . ?
C41A Nb1A C1A 105.7(4) . . ?
C42A Nb1A C1A 84.7(3) . . ?
C22A Nb1A C1A 116.4(3) . . ?
C25A Nb1A C1A 152.2(3) . . ?
C3A Nb1A C1A 56.5(3) . . ?
C2A Nb1A C1A 33.3(3) . . ?
C23A Nb1A C1A 101.8(4) . . ?
C4A Nb1A C1A 56.1(3) . . ?
C5A Nb1A C1A 34.2(3) . . ?
C21A Nb1A C24A 59.5(4) . . ?
C41A Nb1A C24A 96.8(4) . . ?
C42A Nb1A C24A 80.1(3) . . ?
C22A Nb1A C24A 57.6(4) . . ?
C25A Nb1A C24A 34.7(3) . . ?
C3A Nb1A C24A 137.6(4) . . ?
C2A Nb1A C24A 114.3(3) . . ?
C23A Nb1A C24A 34.1(3) . . ?
C4A Nb1A C24A 170.6(3) . . ?
C5A Nb1A C24A 145.6(3) . . ?
C1A Nb1A C24A 117.8(3) . . ?
C2A C1A C5A 106.8(8) . . ?
C2A C1A C6A 128.5(8) . . ?
C5A C1A C6A 124.4(8) . . ?
C2A C1A Nb1A 71.2(5) . . ?
C5A C1A Nb1A 72.7(5) . . ?
C6A C1A Nb1A 126.5(5) . . ?
C1A C2A C3A 108.4(9) . . ?
C1A C2A Nb1A 75.4(5) . . ?
C3A C2A Nb1A 71.7(5) . . ?
C1A C2A H2A 125.8 . . ?
C3A C2A H2A 125.8 . . ?
Nb1A C2A H2A 118.9 . . ?
C4A C3A C2A 107.7(9) . . ?
C4A C3A Nb1A 74.6(5) . . ?
C2A C3A Nb1A 73.6(5) . . ?
C4A C3A H3A 126.2 . . ?
C2A C3A H3A 126.2 . . ?
Nb1A C3A H3A 117.7 . . ?
C5A C4A C3A 108.7(8) . . ?
C5A C4A Nb1A 74.8(5) . . ?
C3A C4A Nb1A 71.5(5) . . ?
C5A C4A H4A 125.6 . . ?
C3A C4A H4A 125.6 . . ?
Nb1A C4A H4A 119.8 . . ?
C4A C5A C1A 108.4(8) . . ?
C4A C5A Nb1A 72.2(5) . . ?
C1A C5A Nb1A 73.1(5) . . ?
C4A C5A H5A 125.8 . . ?
C1A C5A H5A 125.8 . . ?
Nb1A C5A H5A 120.6 . . ?
C14A C6A C1A 111.8(7) . . ?
C14A C6A C7A 111.8(7) . . ?
C1A C6A C7A 110.7(6) . . ?
C14A C6A H6A 107.5 . . ?
C1A C6A H6A 107.5 . . ?
C7A C6A H6A 107.5 . . ?
C8A C7A C12A 117.6(8) . . ?
C8A C7A C6A 123.8(7) . . ?
C12A C7A C6A 118.5(7) . . ?
C9A C8A C7A 121.6(8) . . ?
C9A C8A H8A 119.2 . . ?
C7A C8A H8A 119.2 . . ?
C8A C9A C10A 120.1(8) . . ?
C8A C9A H9A 119.9 . . ?
C10A C9A H9A 119.9 . . ?
C11A C10A C9A 118.9(9) . . ?
C11A C10A C13A 121.2(9) . . ?
C9A C10A C13A 119.9(8) . . ?
C10A C11A C12A 121.3(9) . . ?
C10A C11A H11A 119.3 . . ?
C12A C11A H11A 119.3 . . ?
C11A C12A C7A 120.4(8) . . ?
C11A C12A H12A 119.8 . . ?
C7A C12A H12A 119.8 . . ?
C10A C13A H13A 109.5 . . ?
C10A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C10A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C15A C14A C19A 116.8(9) . . ?
C15A C14A C6A 120.1(8) . . ?
C19A C14A C6A 123.1(7) . . ?
C14A C15A C16A 122.7(9) . . ?
C14A C15A H15A 118.6 . . ?
C16A C15A H15A 118.6 . . ?
C17A C16A C15A 119.7(9) . . ?
C17A C16A H16A 120.1 . . ?
C15A C16A H16A 120.1 . . ?
C16A C17A C18A 118.2(10) . . ?
C16A C17A C20A 122.2(11) . . ?
C18A C17A C20A 119.5(11) . . ?
C19A C18A C17A 120.7(10) . . ?
C19A C18A H18A 119.6 . . ?
C17A C18A H18A 119.6 . . ?
C18A C19A C14A 121.8(9) . . ?
C18A C19A H19A 119.1 . . ?
C14A C19A H19A 119.1 . . ?
C17A C20A H20A 109.5 . . ?
C17A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C17A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C25A C21A C22A 105.9(9) . . ?
C25A C21A C26A 119.4(8) . . ?
C22A C21A C26A 122.6(9) . . ?
C25A C21A Nb1A 75.7(4) . . ?
C22A C21A Nb1A 74.6(5) . . ?
C26A C21A Nb1A 83.8(6) . . ?
C23A C22A C21A 109.5(9) . . ?
C23A C22A Nb1A 77.0(6) . . ?
C21A C22A Nb1A 68.8(5) . . ?
C23A C22A H22A 125.2 . . ?
C21A C22A H22A 125.2 . . ?
Nb1A C22A H22A 120.6 . . ?
C22A C23A C24A 108.6(9) . . ?
C22A C23A Nb1A 68.5(6) . . ?
C24A C23A Nb1A 74.9(6) . . ?
C22A C23A H23A 125.7 . . ?
C24A C23A H23A 125.7 . . ?
Nb1A C23A H23A 122.5 . . ?
C23A C24A C25A 105.9(9) . . ?
C23A C24A Nb1A 71.1(6) . . ?
C25A C24A Nb1A 67.5(5) . . ?
C23A C24A H24A 127.1 . . ?
C25A C24A H24A 127.1 . . ?
Nb1A C24A H24A 125.9 . . ?
C21A C25A C24A 110.0(8) . . ?
C21A C25A Nb1A 68.1(5) . . ?
C24A C25A Nb1A 77.8(5) . . ?
C21A C25A H25A 125.0 . . ?
C24A C25A H25A 125.0 . . ?
Nb1A C25A H25A 120.7 . . ?
C21A C26A C34A 121.3(9) . . ?
C21A C26A C27A 117.7(9) . . ?
C34A C26A C27A 113.8(9) . . ?
C21A C26A Nb1A 61.2(5) . . ?
C34A C26A Nb1A 115.3(7) . . ?
C27A C26A Nb1A 117.5(6) . . ?
C32A C27A C28A 117.8(9) . . ?
C32A C27A C26A 123.4(9) . . ?
C28A C27A C26A 118.8(9) . . ?
C29A C28A C27A 120.8(9) . . ?
C29A C28A H28A 119.6 . . ?
C27A C28A H28A 119.6 . . ?
C28A C29A C30A 121.0(9) . . ?
C28A C29A H29A 119.5 . . ?
C30A C29A H29A 119.5 . . ?
C31A C30A C29A 117.8(9) . . ?
C31A C30A C33A 121.6(9) . . ?
C29A C30A C33A 120.6(10) . . ?
C32A C31A C30A 121.6(10) . . ?
C32A C31A H31A 119.2 . . ?
C30A C31A H31A 119.2 . . ?
C31A C32A C27A 121.1(10) . . ?
C31A C32A H32A 119.5 . . ?
C27A C32A H32A 119.5 . . ?
C30A C33A H33A 109.5 . . ?
C30A C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
C30A C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C35A C34A C39A 112.7(11) . . ?
C35A C34A C26A 123.9(9) . . ?
C39A C34A C26A 123.5(12) . . ?
C34A C35A C36A 125.6(12) . . ?
C34A C35A H35A 117.2 . . ?
C36A C35A H35A 117.2 . . ?
C37A C36A C35A 118.3(14) . . ?
C37A C36A H36A 120.8 . . ?
C35A C36A H36A 120.8 . . ?
C38A C37A C36A 118.5(12) . . ?
C38A C37A C40A 121.5(13) . . ?
C36A C37A C40A 120.0(15) . . ?
C37A C38A C39A 121.7(11) . . ?
C37A C38A H38A 119.1 . . ?
C39A C38A H38A 119.1 . . ?
C38A C39A C34A 123.1(14) . . ?
C38A C39A H39A 118.4 . . ?
C34A C39A H39A 118.4 . . ?
C37A C40A H40A 109.5 . . ?
C37A C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C37A C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C42A C41A Nb1A 72.2(5) . . ?
C42A C41A H41A 116.4 . . ?
Nb1A C41A H41A 116.4 . . ?
C42A C41A H41B 116.4 . . ?
Nb1A C41A H41B 116.4 . . ?
H41A C41A H41B 113.4 . . ?
C41A C42A Nb1A 70.9(5) . . ?
C41A C42A H42A 116.5 . . ?
Nb1A C42A H42A 116.5 . . ?
C41A C42A H42B 116.5 . . ?
Nb1A C42A H42B 116.5 . . ?
H42A C42A H42B 113.5 . . ?
C63A Nb2A C84A 102.7(4) . . ?
C63A Nb2A C83A 119.8(3) . . ?
C84A Nb2A C83A 36.9(4) . . ?
C63A Nb2A C67A 36.2(4) . . ?
C84A Nb2A C67A 137.5(4) . . ?
C83A Nb2A C67A 137.5(4) . . ?
C63A Nb2A C64A 37.0(3) . . ?
C84A Nb2A C64A 81.1(4) . . ?
C83A Nb2A C64A 84.6(4) . . ?
C67A Nb2A C64A 58.7(4) . . ?
C63A Nb2A C46A 105.4(4) . . ?
C84A Nb2A C46A 126.0(5) . . ?
C83A Nb2A C46A 133.6(4) . . ?
C67A Nb2A C46A 86.1(5) . . ?
C64A Nb2A C46A 141.7(4) . . ?
C63A Nb2A C47A 119.3(4) . . ?
C84A Nb2A C47A 136.4(4) . . ?
C83A Nb2A C47A 116.9(4) . . ?
C67A Nb2A C47A 86.0(4) . . ?
C64A Nb2A C47A 140.4(4) . . ?
C46A Nb2A C47A 34.6(4) . . ?
C63A Nb2A C45A 121.8(3) . . ?
C84A Nb2A C45A 91.9(4) . . ?
C83A Nb2A C45A 105.5(3) . . ?
C67A Nb2A C45A 117.0(4) . . ?
C64A Nb2A C45A 152.8(3) . . ?
C46A Nb2A C45A 34.2(4) . . ?
C47A Nb2A C45A 57.2(3) . . ?
C63A Nb2A C65A 59.6(3) . . ?
C84A Nb2A C65A 97.9(4) . . ?
C83A Nb2A C65A 80.6(4) . . ?
C67A Nb2A C65A 57.1(4) . . ?
C64A Nb2A C65A 34.5(3) . . ?
C46A Nb2A C65A 136.1(5) . . ?
C47A Nb2A C65A 112.5(4) . . ?
C45A Nb2A C65A 169.5(3) . . ?
C63A Nb2A C66A 59.7(4) . . ?
C84A Nb2A C66A 131.3(5) . . ?
C83A Nb2A C66A 108.7(4) . . ?
C67A Nb2A C66A 34.7(4) . . ?
C64A Nb2A C66A 57.4(4) . . ?
C46A Nb2A C66A 102.6(5) . . ?
C47A Nb2A C66A 83.5(4) . . ?
C45A Nb2A C66A 136.6(4) . . ?
C65A Nb2A C66A 33.4(4) . . ?
C63A Nb2A C43A 153.0(3) . . ?
C84A Nb2A C43A 104.3(3) . . ?
C83A Nb2A C43A 83.5(3) . . ?
C67A Nb2A C43A 117.4(3) . . ?
C64A Nb2A C43A 150.8(3) . . ?
C46A Nb2A C43A 56.7(4) . . ?
C47A Nb2A C43A 34.3(3) . . ?
C45A Nb2A C43A 56.4(3) . . ?
C65A Nb2A C43A 116.9(3) . . ?
C66A Nb2A C43A 101.8(3) . . ?
C63A Nb2A C44A 154.8(3) . . ?
C84A Nb2A C44A 80.8(4) . . ?
C83A Nb2A C44A 78.0(3) . . ?
C67A Nb2A C44A 140.0(4) . . ?
C64A Nb2A C44A 161.3(4) . . ?
C46A Nb2A C44A 55.6(4) . . ?
C47A Nb2A C44A 56.3(3) . . ?
C45A Nb2A C44A 33.1(3) . . ?
C65A Nb2A C44A 145.3(3) . . ?
C66A Nb2A C44A 135.4(4) . . ?
C43A Nb2A C44A 33.8(3) . . ?
C47A C43A C44A 106.6(7) . . ?
C47A C43A C48A 128.0(8) . . ?
C44A C43A C48A 125.1(7) . . ?
C47A C43A Nb2A 70.5(5) . . ?
C44A C43A Nb2A 73.7(4) . . ?
C48A C43A Nb2A 126.1(5) . . ?
C45A C44A C43A 109.5(8) . . ?
C45A C44A Nb2A 71.8(5) . . ?
C43A C44A Nb2A 72.5(4) . . ?
C45A C44A H44A 125.3 . . ?
C43A C44A H44A 125.3 . . ?
Nb2A C44A H44A 122.1 . . ?
C44A C45A C46A 107.3(9) . . ?
C44A C45A Nb2A 75.1(5) . . ?
C46A C45A Nb2A 70.6(5) . . ?
C44A C45A H45A 126.4 . . ?
C46A C45A H45A 126.4 . . ?
Nb2A C45A H45A 119.8 . . ?
C45A C46A C47A 109.4(10) . . ?
C45A C46A Nb2A 75.2(6) . . ?
C47A C46A Nb2A 73.7(5) . . ?
C45A C46A H46A 125.3 . . ?
C47A C46A H46A 125.3 . . ?
Nb2A C46A H46A 117.6 . . ?
C46A C47A C43A 107.2(9) . . ?
C46A C47A Nb2A 71.7(6) . . ?
C43A C47A Nb2A 75.2(5) . . ?
C46A C47A H47A 126.4 . . ?
C43A C47A H47A 126.4 . . ?
Nb2A C47A H47A 118.7 . . ?
C43A C48A C49A 113.1(7) . . ?
C43A C48A C56A 111.6(6) . . ?
C49A C48A C56A 112.5(6) . . ?
C43A C48A H48A 106.4 . . ?
C49A C48A H48A 106.4 . . ?
C56A C48A H48A 106.4 . . ?
C54A C49A C50A 119.6(9) . . ?
C54A C49A C48A 120.0(8) . . ?
C50A C49A C48A 120.3(7) . . ?
C51A C50A C49A 120.0(9) . . ?
C51A C50A H50A 120.0 . . ?
C49A C50A H50A 120.0 . . ?
C50A C51A C52A 120.4(10) . . ?
C50A C51A H51A 119.8 . . ?
C52A C51A H51A 119.8 . . ?
C53A C52A C51A 119.3(12) . . ?
C53A C52A C55A 118.8(13) . . ?
C51A C52A C55A 121.7(13) . . ?
C52A C53A C54A 120.4(9) . . ?
C52A C53A H53A 119.8 . . ?
C54A C53A H53A 119.8 . . ?
C49A C54A C53A 120.1(9) . . ?
C49A C54A H54A 119.9 . . ?
C53A C54A H54A 119.9 . . ?
C52A C55A H55A 109.5 . . ?
C52A C55A H55B 109.5 . . ?
H55A C55A H55B 109.5 . . ?
C52A C55A H55C 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
C57A C56A C61A 118.4(8) . . ?
C57A C56A C48A 119.4(7) . . ?
C61A C56A C48A 122.1(7) . . ?
C58A C57A C56A 120.7(8) . . ?
C58A C57A H57A 119.6 . . ?
C56A C57A H57A 119.6 . . ?
C59A C58A C57A 121.3(8) . . ?
C59A C58A H58A 119.3 . . ?
C57A C58A H58A 119.3 . . ?
C58A C59A C60A 118.4(8) . . ?
C58A C59A C62A 121.2(9) . . ?
C60A C59A C62A 120.4(8) . . ?
C61A C60A C59A 120.8(8) . . ?
C61A C60A H60A 119.6 . . ?
C59A C60A H60A 119.6 . . ?
C60A C61A C56A 120.3(8) . . ?
C60A C61A H61A 119.8 . . ?
C56A C61A H61A 119.8 . . ?
C59A C62A H62A 109.5 . . ?
C59A C62A H62B 109.5 . . ?
H62A C62A H62B 109.5 . . ?
C59A C62A H62C 109.5 . . ?
H62A C62A H62C 109.5 . . ?
H62B C62A H62C 109.5 . . ?
C67A C63A C64A 104.7(9) . . ?
C67A C63A C68A 123.1(8) . . ?
C64A C63A C68A 118.3(8) . . ?
C67A C63A Nb2A 74.3(5) . . ?
C64A C63A Nb2A 74.4(5) . . ?
C68A C63A Nb2A 82.8(6) . . ?
C65A C64A C63A 108.9(10) . . ?
C65A C64A Nb2A 77.2(5) . . ?
C63A C64A Nb2A 68.5(5) . . ?
C65A C64A H64A 125.5 . . ?
C63A C64A H64A 125.5 . . ?
Nb2A C64A H64A 120.4 . . ?
C66A C65A C64A 108.8(10) . . ?
C66A C65A Nb2A 73.6(6) . . ?
C64A C65A Nb2A 68.3(5) . . ?
C66A C65A H65A 125.6 . . ?
C64A C65A H65A 125.6 . . ?
Nb2A C65A H65A 124.0 . . ?
C65A C66A C67A 106.7(10) . . ?
C65A C66A Nb2A 73.0(6) . . ?
C67A C66A Nb2A 67.4(6) . . ?
C65A C66A H66A 126.6 . . ?
C67A C66A H66A 126.6 . . ?
Nb2A C66A H66A 124.6 . . ?
C63A C67A C66A 110.9(10) . . ?
C63A C67A Nb2A 69.5(5) . . ?
C66A C67A Nb2A 77.9(6) . . ?
C63A C67A H67A 124.6 . . ?
C66A C67A H67A 124.6 . . ?
Nb2A C67A H67A 119.6 . . ?
C63A C68A C69A 119.7(9) . . ?
C63A C68A C76A 117.1(8) . . ?
C69A C68A C76A 113.5(9) . . ?
C63A C68A Nb2A 62.1(5) . . ?
C69A C68A Nb2A 116.6(7) . . ?
C76A C68A Nb2A 118.7(6) . . ?
C70A C69A C74A 117.8(10) . . ?
C70A C69A C68A 121.6(10) . . ?
C74A C69A C68A 120.6(10) . . ?
C69A C70A C71A 121.1(12) . . ?
C69A C70A H70A 119.4 . . ?
C71A C70A H70A 119.4 . . ?
C72A C71A C70A 121.5(12) . . ?
C72A C71A H71A 119.3 . . ?
C70A C71A H71A 119.3 . . ?
C71A C72A C73A 117.6(11) . . ?
C71A C72A C75A 123.3(16) . . ?
C73A C72A C75A 119.0(15) . . ?
C72A C73A C74A 122.2(13) . . ?
C72A C73A H73A 118.9 . . ?
C74A C73A H73A 118.9 . . ?
C73A C74A C69A 119.7(12) . . ?
C73A C74A H74A 120.1 . . ?
C69A C74A H74A 120.1 . . ?
C72A C75A H75A 109.5 . . ?
C72A C75A H75B 109.5 . . ?
H75A C75A H75B 109.5 . . ?
C72A C75A H75C 109.5 . . ?
H75A C75A H75C 109.5 . . ?
H75B C75A H75C 109.5 . . ?
C81A C76A C77A 116.9(9) . . ?
C81A C76A C68A 120.3(9) . . ?
C77A C76A C68A 122.8(9) . . ?
C78A C77A C76A 120.4(10) . . ?
C78A C77A H77A 119.8 . . ?
C76A C77A H77A 119.8 . . ?
C77A C78A C79A 122.1(11) . . ?
C77A C78A H78A 119.0 . . ?
C79A C78A H78A 119.0 . . ?
C80A C79A C78A 116.6(10) . . ?
C80A C79A C82A 123.3(12) . . ?
C78A C79A C82A 120.2(11) . . ?
C81A C80A C79A 122.2(11) . . ?
C81A C80A H80A 118.9 . . ?
C79A C80A H80A 118.9 . . ?
C80A C81A C76A 121.8(11) . . ?
C80A C81A H81A 119.1 . . ?
C76A C81A H81A 119.1 . . ?
C79A C82A H82A 109.5 . . ?
C79A C82A H82B 109.5 . . ?
H82A C82A H82B 109.5 . . ?
C79A C82A H82C 109.5 . . ?
H82A C82A H82C 109.5 . . ?
H82B C82A H82C 109.5 . . ?
C84A C83A Nb2A 70.6(5) . . ?
C84A C83A H83A 116.6 . . ?
Nb2A C83A H83A 116.6 . . ?
C84A C83A H83B 116.6 . . ?
Nb2A C83A H83B 116.6 . . ?
H83A C83A H83B 113.6 . . ?
C83A C84A Nb2A 72.5(5) . . ?
C83A C84A H84A 116.3 . . ?
Nb2A C84A H84A 116.3 . . ?
C83A C84A H84B 116.3 . . ?
Nb2A C84A H84B 116.3 . . ?
H84A C84A H84B 113.3 . . ?
C42B Nb1B C21B 106.8(13) . . ?
C42B Nb1B C41B 37.2(9) . . ?
C21B Nb1B C41B 122.0(12) . . ?
C42B Nb1B C22B 82.8(12) . . ?
C21B Nb1B C22B 37.3(7) . . ?
C41B Nb1B C22B 85.7(11) . . ?
C42B Nb1B C25B 140.1(13) . . ?
C21B Nb1B C25B 35.4(7) . . ?
C41B Nb1B C25B 136.1(13) . . ?
C22B Nb1B C25B 58.6(10) . . ?
C42B Nb1B C4B 128.8(14) . . ?
C21B Nb1B C4B 104.5(12) . . ?
C41B Nb1B C4B 133.3(13) . . ?
C22B Nb1B C4B 140.8(13) . . ?
C25B Nb1B C4B 84.4(11) . . ?
C42B Nb1B C3B 94.3(12) . . ?
C21B Nb1B C3B 123.1(11) . . ?
C41B Nb1B C3B 106.7(12) . . ?
C22B Nb1B C3B 155.4(11) . . ?
C25B Nb1B C3B 116.2(11) . . ?
C4B Nb1B C3B 34.5(8) . . ?
C42B Nb1B C26B 91.7(13) . . ?
C21B Nb1B C26B 36.0(8) . . ?
C41B Nb1B C26B 124.8(12) . . ?
C22B Nb1B C26B 62.7(9) . . ?
C25B Nb1B C26B 63.1(10) . . ?
C4B Nb1B C26B 90.6(11) . . ?
C3B Nb1B C26B 93.1(10) . . ?
C42B Nb1B C2B 81.6(12) . . ?
C21B Nb1B C2B 156.1(11) . . ?
C41B Nb1B C2B 78.3(11) . . ?
C22B Nb1B C2B 163.3(12) . . ?
C25B Nb1B C2B 137.8(11) . . ?
C4B Nb1B C2B 55.7(10) . . ?
C3B Nb1B C2B 33.0(7) . . ?
C26B Nb1B C2B 123.7(11) . . ?
C42B Nb1B C5B 136.8(13) . . ?
C21B Nb1B C5B 115.9(11) . . ?
C41B Nb1B C5B 115.2(13) . . ?
C22B Nb1B C5B 137.0(12) . . ?
C25B Nb1B C5B 83.0(10) . . ?
C4B Nb1B C5B 33.6(8) . . ?
C3B Nb1B C5B 56.9(10) . . ?
C26B Nb1B C5B 118.7(11) . . ?
C2B Nb1B C5B 56.5(9) . . ?
C42B Nb1B C23B 98.2(13) . . ?
C21B Nb1B C23B 59.0(9) . . ?
C41B Nb1B C23B 80.0(11) . . ?
C22B Nb1B C23B 34.6(7) . . ?
C25B Nb1B C23B 56.2(10) . . ?
C4B Nb1B C23B 132.7(12) . . ?
C3B Nb1B C23B 165.9(11) . . ?
C26B Nb1B C23B 93.0(10) . . ?
C2B Nb1B C23B 143.4(11) . . ?
C5B Nb1B C23B 109.1(11) . . ?
C42B Nb1B C1B 104.7(12) . . ?
C21B Nb1B C1B 148.4(11) . . ?
C41B Nb1B C1B 83.0(11) . . ?
C22B Nb1B C1B 148.4(11) . . ?
C25B Nb1B C1B 113.4(10) . . ?
C4B Nb1B C1B 55.2(10) . . ?
C3B Nb1B C1B 55.9(9) . . ?
C26B Nb1B C1B 145.3(10) . . ?
C2B Nb1B C1B 34.2(6) . . ?
C5B Nb1B C1B 33.5(7) . . ?
C23B Nb1B C1B 114.1(10) . . ?
C5B C1B C2B 108(2) . . ?
C5B C1B C6B 125(2) . . ?
C2B C1B C6B 127(2) . . ?
C5B C1B Nb1B 72.0(13) . . ?
C2B C1B Nb1B 71.4(12) . . ?
C6B C1B Nb1B 129(2) . . ?
C3B C2B C1B 108(2) . . ?
C3B C2B Nb1B 71.3(13) . . ?
C1B C2B Nb1B 74.4(12) . . ?
C3B C2B H2B 125.9 . . ?
C1B C2B H2B 125.9 . . ?
Nb1B C2B H2B 120.2 . . ?
C2B C3B C4B 108(2) . . ?
C2B C3B Nb1B 75.7(13) . . ?
C4B C3B Nb1B 72.3(14) . . ?
C2B C3B H3B 126.2 . . ?
C4B C3B H3B 126.2 . . ?
Nb1B C3B H3B 117.8 . . ?
C5B C4B C3B 110(3) . . ?
C5B C4B Nb1B 76.1(15) . . ?
C3B C4B Nb1B 73.1(15) . . ?
C5B C4B H4B 124.8 . . ?
C3B C4B H4B 124.8 . . ?
Nb1B C4B H4B 117.7 . . ?
C4B C5B C1B 106(2) . . ?
C4B C5B Nb1B 70.3(15) . . ?
C1B C5B Nb1B 74.5(14) . . ?
C4B C5B H5B 126.9 . . ?
C1B C5B H5B 126.9 . . ?
Nb1B C5B H5B 120.2 . . ?
C1B C6B C7B 113(2) . . ?
C1B C6B C14B 113(3) . . ?
C7B C6B C14B 110(3) . . ?
C1B C6B H6B 107.0 . . ?
C7B C6B H6B 107.0 . . ?
C14B C6B H6B 107.0 . . ?
C12B C7B C8B 119(3) . . ?
C12B C7B C6B 118(2) . . ?
C8B C7B C6B 123(3) . . ?
C9B C8B C7B 121(3) . . ?
C9B C8B H8B 119.7 . . ?
C7B C8B H8B 119.7 . . ?
C8B C9B C10B 120(3) . . ?
C8B C9B H9B 119.8 . . ?
C10B C9B H9B 119.8 . . ?
C11B C10B C9B 119(3) . . ?
C11B C10B C13B 117(3) . . ?
C9B C10B C13B 123(3) . . ?
C10B C11B C12B 121(3) . . ?
C10B C11B H11B 119.7 . . ?
C12B C11B H11B 119.7 . . ?
C7B C12B C11B 120(3) . . ?
C7B C12B H12B 120.2 . . ?
C11B C12B H12B 120.2 . . ?
C10B C13B H13D 109.5 . . ?
C10B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C10B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C15B C14B C19B 117(3) . . ?
C15B C14B C6B 120(3) . . ?
C19B C14B C6B 123(3) . . ?
C14B C15B C16B 120(3) . . ?
C14B C15B H15B 119.9 . . ?
C16B C15B H15B 119.9 . . ?
C17B C16B C15B 122(3) . . ?
C17B C16B H16B 119.1 . . ?
C15B C16B H16B 119.1 . . ?
C16B C17B C18B 120(3) . . ?
C16B C17B C20B 120(3) . . ?
C18B C17B C20B 120(3) . . ?
C17B C18B C19B 117(3) . . ?
C17B C18B H18B 121.6 . . ?
C19B C18B H18B 121.6 . . ?
C14B C19B C18B 124(3) . . ?
C14B C19B H19B 118.0 . . ?
C18B C19B H19B 118.0 . . ?
C17B C20B H20D 109.5 . . ?
C17B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C17B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C25B C21B C22B 106(2) . . ?
C25B C21B C26B 123(2) . . ?
C22B C21B C26B 116(2) . . ?
C25B C21B Nb1B 77.6(14) . . ?
C22B C21B Nb1B 73.9(14) . . ?
C26B C21B Nb1B 80.1(15) . . ?
C23B C22B C21B 108(2) . . ?
C23B C22B Nb1B 79.4(14) . . ?
C21B C22B Nb1B 68.8(13) . . ?
C23B C22B H22B 126.1 . . ?
C21B C22B H22B 126.1 . . ?
Nb1B C22B H22B 117.6 . . ?
C24B C23B C22B 108(2) . . ?
C24B C23B Nb1B 75.2(14) . . ?
C22B C23B Nb1B 66.0(12) . . ?
C24B C23B H23B 125.8 . . ?
C22B C23B H23B 125.8 . . ?
Nb1B C23B H23B 124.4 . . ?
C23B C24B C25B 107(2) . . ?
C23B C24B Nb1B 72.0(14) . . ?
C25B C24B Nb1B 67.4(14) . . ?
C23B C24B H24B 126.3 . . ?
C25B C24B H24B 126.3 . . ?
Nb1B C24B H24B 125.8 . . ?
C21B C25B C24B 110(2) . . ?
C21B C25B Nb1B 67.0(13) . . ?
C24B C25B Nb1B 78.8(15) . . ?
C21B C25B H25B 124.9 . . ?
C24B C25B H25B 124.9 . . ?
Nb1B C25B H25B 120.7 . . ?
C21B C26B C27B 121(3) . . ?
C21B C26B C34B 109(3) . . ?
C27B C26B C34B 113(3) . . ?
C21B C26B Nb1B 64.0(13) . . ?
C27B C26B Nb1B 125(3) . . ?
C34B C26B Nb1B 115(3) . . ?
C28B C27B C32B 117(3) . . ?
C28B C27B C26B 123(3) . . ?
C32B C27B C26B 120(3) . . ?
C27B C28B C29B 122(3) . . ?
C27B C28B H28B 119.0 . . ?
C29B C28B H28B 119.0 . . ?
C30B C29B C28B 121(3) . . ?
C30B C29B H29B 119.7 . . ?
C28B C29B H29B 119.7 . . ?
C29B C30B C31B 117(3) . . ?
C29B C30B C33B 125(3) . . ?
C31B C30B C33B 118(3) . . ?
C32B C31B C30B 123(3) . . ?
C32B C31B H31B 118.4 . . ?
C30B C31B H31B 118.4 . . ?
C31B C32B C27B 119(3) . . ?
C31B C32B H32B 120.3 . . ?
C27B C32B H32B 120.3 . . ?
C30B C33B H33D 109.5 . . ?
C30B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C30B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C35B C34B C39B 126(3) . . ?
C35B C34B C26B 121(3) . . ?
C39B C34B C26B 110(3) . . ?
C36B C35B C34B 112(3) . . ?
C36B C35B H35B 124.2 . . ?
C34B C35B H35B 124.2 . . ?
C35B C36B C37B 122(3) . . ?
C35B C36B H36B 119.2 . . ?
C37B C36B H36B 119.2 . . ?
C38B C37B C36B 123(3) . . ?
C38B C37B C40B 124(3) . . ?
C36B C37B C40B 113(3) . . ?
C39B C38B C37B 115(3) . . ?
C39B C38B H38B 122.3 . . ?
C37B C38B H38B 122.3 . . ?
C38B C39B C34B 115(3) . . ?
C38B C39B H39B 122.4 . . ?
C34B C39B H39B 122.4 . . ?
C37B C40B H40D 109.5 . . ?
C37B C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C37B C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C42B C41B Nb1B 68.5(14) . . ?
C42B C41B H41C 116.8 . . ?
Nb1B C41B H41C 116.8 . . ?
C42B C41B H41D 116.8 . . ?
Nb1B C41B H41D 116.8 . . ?
H41C C41B H41D 113.8 . . ?
C41B C42B Nb1B 74.2(14) . . ?
C41B C42B H42C 116.1 . . ?
Nb1B C42B H42C 116.1 . . ?
C41B C42B H42D 116.1 . . ?
Nb1B C42B H42D 116.1 . . ?
H42C C42B H42D 113.1 . . ?
C63B Nb2B C84B 121.7(12) . . ?
C63B Nb2B C83B 103.1(12) . . ?
C84B Nb2B C83B 37.4(9) . . ?
C63B Nb2B C67B 36.4(7) . . ?
C84B Nb2B C67B 87.0(11) . . ?
C83B Nb2B C67B 81.6(12) . . ?
C63B Nb2B C64B 36.5(7) . . ?
C84B Nb2B C64B 140.7(13) . . ?
C83B Nb2B C64B 138.7(13) . . ?
C67B Nb2B C64B 59.8(9) . . ?
C63B Nb2B C65B 60.0(10) . . ?
C84B Nb2B C65B 111.2(13) . . ?
C83B Nb2B C65B 133.7(14) . . ?
C67B Nb2B C65B 59.3(10) . . ?
C64B Nb2B C65B 35.2(8) . . ?
C63B Nb2B C66B 59.9(9) . . ?
C84B Nb2B C66B 82.3(11) . . ?
C83B Nb2B C66B 99.0(12) . . ?
C67B Nb2B C66B 35.9(7) . . ?
C64B Nb2B C66B 58.5(9) . . ?
C65B Nb2B C66B 34.7(7) . . ?
C63B Nb2B C44B 118.3(10) . . ?
C84B Nb2B C44B 117.7(13) . . ?
C83B Nb2B C44B 135.1(13) . . ?
C67B Nb2B C44B 142.8(12) . . ?
C64B Nb2B C44B 85.5(10) . . ?
C65B Nb2B C44B 85.0(11) . . ?
C66B Nb2B C44B 115.8(12) . . ?
C63B Nb2B C45B 103.3(11) . . ?
C84B Nb2B C45B 132.6(13) . . ?
C83B Nb2B C45B 122.9(14) . . ?
C67B Nb2B C45B 139.5(11) . . ?
C64B Nb2B C45B 84.8(10) . . ?
C65B Nb2B C45B 103.3(11) . . ?
C66B Nb2B C45B 138.0(12) . . ?
C44B Nb2B C45B 34.2(8) . . ?
C63B Nb2B C43B 151.0(10) . . ?
C84B Nb2B C43B 85.4(11) . . ?
C83B Nb2B C43B 105.3(12) . . ?
C67B Nb2B C43B 155.9(10) . . ?
C64B Nb2B C43B 115.9(10) . . ?
C65B Nb2B C43B 102.7(10) . . ?
C66B Nb2B C43B 120.3(9) . . ?
C44B Nb2B C43B 32.9(7) . . ?
C45B Nb2B C43B 55.4(10) . . ?
C63B Nb2B C46B 119.6(10) . . ?
C84B Nb2B C46B 104.5(12) . . ?
C83B Nb2B C46B 90.3(12) . . ?
C67B Nb2B C46B 149.2(10) . . ?
C64B Nb2B C46B 114.8(10) . . ?
C65B Nb2B C46B 136.0(11) . . ?
C66B Nb2B C46B 170.6(11) . . ?
C44B Nb2B C46B 55.3(9) . . ?
C45B Nb2B C46B 32.9(7) . . ?
C43B Nb2B C46B 54.8(8) . . ?
C63B Nb2B C47B 151.4(10) . . ?
C84B Nb2B C47B 78.1(11) . . ?
C83B Nb2B C47B 80.2(11) . . ?
C67B Nb2B C47B 161.8(11) . . ?
C64B Nb2B C47B 137.8(10) . . ?
C65B Nb2B C47B 136.3(11) . . ?
C66B Nb2B C47B 148.3(10) . . ?
C44B Nb2B C47B 55.2(9) . . ?
C45B Nb2B C47B 54.5(9) . . ?
C43B Nb2B C47B 33.9(6) . . ?
C46B Nb2B C47B 32.0(6) . . ?
C44B C43B C47B 107(2) . . ?
C44B C43B C48B 131(2) . . ?
C47B C43B C48B 121(2) . . ?
C44B C43B Nb2B 72.0(13) . . ?
C47B C43B Nb2B 73.9(12) . . ?
C48B C43B Nb2B 122.9(18) . . ?
C43B C44B C45B 108(2) . . ?
C43B C44B Nb2B 75.1(14) . . ?
C45B C44B Nb2B 73.3(15) . . ?
C43B C44B H44B 126.0 . . ?
C45B C44B H44B 126.0 . . ?
Nb2B C44B H44B 117.7 . . ?
C46B C45B C44B 107(2) . . ?
C46B C45B Nb2B 75.1(14) . . ?
C44B C45B Nb2B 72.5(14) . . ?
C46B C45B H45B 126.3 . . ?
C44B C45B H45B 126.3 . . ?
Nb2B C45B H45B 118.1 . . ?
C47B C46B C45B 109(2) . . ?
C47B C46B Nb2B 74.4(13) . . ?
C45B C46B Nb2B 71.9(13) . . ?
C47B C46B H46B 125.3 . . ?
C45B C46B H46B 125.3 . . ?
Nb2B C46B H46B 120.1 . . ?
C46B C47B C43B 108(2) . . ?
C46B C47B Nb2B 73.6(12) . . ?
C43B C47B Nb2B 72.2(12) . . ?
C46B C47B H47B 126.0 . . ?
C43B C47B H47B 126.0 . . ?
Nb2B C47B H47B 120.1 . . ?
C56B C48B C49B 114(2) . . ?
C56B C48B C43B 111(2) . . ?
C49B C48B C43B 110(2) . . ?
C56B C48B H48B 107.2 . . ?
C49B C48B H48B 107.2 . . ?
C43B C48B H48B 107.2 . . ?
C54B C49B C50B 117(2) . . ?
C54B C49B C48B 119(2) . . ?
C50B C49B C48B 124(2) . . ?
C51B C50B C49B 122(3) . . ?
C51B C50B H50B 119.2 . . ?
C49B C50B H50B 119.2 . . ?
C50B C51B C52B 121(3) . . ?
C50B C51B H51B 119.6 . . ?
C52B C51B H51B 119.6 . . ?
C53B C52B C51B 118(3) . . ?
C53B C52B C55B 119(3) . . ?
C51B C52B C55B 122(3) . . ?
C52B C53B C54B 121(3) . . ?
C52B C53B H53B 119.5 . . ?
C54B C53B H53B 119.5 . . ?
C53B C54B C49B 121(2) . . ?
C53B C54B H54B 119.4 . . ?
C49B C54B H54B 119.4 . . ?
C52B C55B H55D 109.5 . . ?
C52B C55B H55E 109.5 . . ?
H55D C55B H55E 109.5 . . ?
C52B C55B H55F 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
C57B C56B C61B 121(2) . . ?
C57B C56B C48B 119(3) . . ?
C61B C56B C48B 119(2) . . ?
C56B C57B C58B 118(3) . . ?
C56B C57B H57B 121.2 . . ?
C58B C57B H57B 121.2 . . ?
C59B C58B C57B 119(3) . . ?
C59B C58B H58B 120.3 . . ?
C57B C58B H58B 120.3 . . ?
C60B C59B C58B 121(3) . . ?
C60B C59B C62B 124(3) . . ?
C58B C59B C62B 115(3) . . ?
C59B C60B C61B 118(3) . . ?
C59B C60B H60B 121.2 . . ?
C61B C60B H60B 121.2 . . ?
C60B C61B C56B 119(3) . . ?
C60B C61B H61B 120.4 . . ?
C56B C61B H61B 120.4 . . ?
C59B C62B H62D 109.5 . . ?
C59B C62B H62E 109.5 . . ?
H62D C62B H62E 109.5 . . ?
C59B C62B H62F 109.5 . . ?
H62D C62B H62F 109.5 . . ?
H62E C62B H62F 109.5 . . ?
C67B C63B C64B 108(2) . . ?
C67B C63B C68B 119(2) . . ?
C64B C63B C68B 122(2) . . ?
C67B C63B Nb2B 74.2(13) . . ?
C64B C63B Nb2B 74.7(13) . . ?
C68B C63B Nb2B 85.8(15) . . ?
C65B C64B C63B 109(2) . . ?
C65B C64B Nb2B 75.7(14) . . ?
C63B C64B Nb2B 68.8(13) . . ?
C65B C64B H64B 125.5 . . ?
C63B C64B H64B 125.5 . . ?
Nb2B C64B H64B 121.6 . . ?
C64B C65B C66B 108(2) . . ?
C64B C65B Nb2B 69.1(13) . . ?
C66B C65B Nb2B 73.8(14) . . ?
C64B C65B H65B 126.0 . . ?
C66B C65B H65B 126.0 . . ?
Nb2B C65B H65B 122.7 . . ?
C65B C66B C67B 107(2) . . ?
C65B C66B Nb2B 71.5(14) . . ?
C67B C66B Nb2B 67.2(12) . . ?
C65B C66B H66B 126.7 . . ?
C67B C66B H66B 126.7 . . ?
Nb2B C66B H66B 126.1 . . ?
C63B C67B C66B 109(2) . . ?
C63B C67B Nb2B 69.4(13) . . ?
C66B C67B Nb2B 76.9(13) . . ?
C63B C67B H67B 125.7 . . ?
C66B C67B H67B 125.7 . . ?
Nb2B C67B H67B 119.7 . . ?
C63B C68B C76B 119(3) . . ?
C63B C68B C69B 118(3) . . ?
C76B C68B C69B 115(3) . . ?
C63B C68B Nb2B 59.6(12) . . ?
C76B C68B Nb2B 119(3) . . ?
C69B C68B Nb2B 116(3) . . ?
C74B C69B C70B 118(3) . . ?
C74B C69B C68B 124(3) . . ?
C70B C69B C68B 118(3) . . ?
C71B C70B C69B 118(3) . . ?
C71B C70B H70B 120.8 . . ?
C69B C70B H70B 120.8 . . ?
C70B C71B C72B 123(3) . . ?
C70B C71B H71B 118.3 . . ?
C72B C71B H71B 118.3 . . ?
C73B C72B C71B 116(3) . . ?
C73B C72B C75B 121(3) . . ?
C71B C72B C75B 121(3) . . ?
C74B C73B C72B 119(3) . . ?
C74B C73B H73B 120.6 . . ?
C72B C73B H73B 120.6 . . ?
C73B C74B C69B 123(3) . . ?
C73B C74B H74B 118.6 . . ?
C69B C74B H74B 118.6 . . ?
C72B C75B H75D 109.5 . . ?
C72B C75B H75E 109.5 . . ?
H75D C75B H75E 109.5 . . ?
C72B C75B H75F 109.5 . . ?
H75D C75B H75F 109.5 . . ?
H75E C75B H75F 109.5 . . ?
C77B C76B C81B 112(3) . . ?
C77B C76B C68B 123(3) . . ?
C81B C76B C68B 124(3) . . ?
C76B C77B C78B 126(3) . . ?
C76B C77B H77B 117.0 . . ?
C78B C77B H77B 117.0 . . ?
C79B C78B C77B 118(3) . . ?
C79B C78B H78B 120.8 . . ?
C77B C78B H78B 120.8 . . ?
C80B C79B C78B 117(3) . . ?
C80B C79B C82B 125(3) . . ?
C78B C79B C82B 117(3) . . ?
C79B C80B C81B 123(3) . . ?
C79B C80B H80B 118.6 . . ?
C81B C80B H80B 118.6 . . ?
C80B C81B C76B 123(3) . . ?
C80B C81B H81B 118.7 . . ?
C76B C81B H81B 118.7 . . ?
C79B C82B H82D 109.5 . . ?
C79B C82B H82E 109.5 . . ?
H82D C82B H82E 109.5 . . ?
C79B C82B H82F 109.5 . . ?
H82D C82B H82F 109.5 . . ?
H82E C82B H82F 109.5 . . ?
C84B C83B Nb2B 70.6(14) . . ?
C84B C83B H83C 116.6 . . ?
Nb2B C83B H83C 116.6 . . ?
C84B C83B H83D 116.6 . . ?
Nb2B C83B H83D 116.6 . . ?
H83C C83B H83D 113.6 . . ?
C83B C84B Nb2B 72.0(15) . . ?
C83B C84B H84C 116.4 . . ?
Nb2B C84B H84C 116.4 . . ?
C83B C84B H84D 116.4 . . ?
Nb2B C84B H84D 116.4 . . ?
H84C C84B H84D 113.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5A C1A C2A C3A -0.2(9) . . . . ?
C6A C1A C2A C3A 173.2(8) . . . . ?
Nb1A C1A C2A C3A -64.6(6) . . . . ?
C5A C1A C2A Nb1A 64.5(6) . . . . ?
C6A C1A C2A Nb1A -122.1(8) . . . . ?
C1A C2A C3A C4A -0.3(10) . . . . ?
Nb1A C2A C3A C4A -67.4(6) . . . . ?
C1A C2A C3A Nb1A 67.1(6) . . . . ?
C2A C3A C4A C5A 0.6(10) . . . . ?
Nb1A C3A C4A C5A -66.1(6) . . . . ?
C2A C3A C4A Nb1A 66.7(6) . . . . ?
C3A C4A C5A C1A -0.8(10) . . . . ?
Nb1A C4A C5A C1A -64.7(6) . . . . ?
C3A C4A C5A Nb1A 63.9(6) . . . . ?
C2A C1A C5A C4A 0.6(9) . . . . ?
C6A C1A C5A C4A -173.2(7) . . . . ?
Nb1A C1A C5A C4A 64.1(6) . . . . ?
C2A C1A C5A Nb1A -63.5(6) . . . . ?
C6A C1A C5A Nb1A 122.7(7) . . . . ?
C2A C1A C6A C14A 38.8(11) . . . . ?
C5A C1A C6A C14A -148.8(7) . . . . ?
Nb1A C1A C6A C14A -55.6(9) . . . . ?
C2A C1A C6A C7A -86.5(11) . . . . ?
C5A C1A C6A C7A 85.9(9) . . . . ?
Nb1A C1A C6A C7A 179.1(6) . . . . ?
C14A C6A C7A C8A -97.8(10) . . . . ?
C1A C6A C7A C8A 27.5(12) . . . . ?
C14A C6A C7A C12A 79.6(10) . . . . ?
C1A C6A C7A C12A -155.1(8) . . . . ?
C12A C7A C8A C9A -0.5(15) . . . . ?
C6A C7A C8A C9A 177.0(9) . . . . ?
C7A C8A C9A C10A 0.9(16) . . . . ?
C8A C9A C10A C11A 0.4(16) . . . . ?
C8A C9A C10A C13A -179.8(10) . . . . ?
C9A C10A C11A C12A -2.1(17) . . . . ?
C13A C10A C11A C12A 178.1(10) . . . . ?
C10A C11A C12A C7A 2.5(17) . . . . ?
C8A C7A C12A C11A -1.2(15) . . . . ?
C6A C7A C12A C11A -178.8(9) . . . . ?
C1A C6A C14A C15A 99.8(9) . . . . ?
C7A C6A C14A C15A -135.5(8) . . . . ?
C1A C6A C14A C19A -78.2(10) . . . . ?
C7A C6A C14A C19A 46.5(11) . . . . ?
C19A C14A C15A C16A -1.2(15) . . . . ?
C6A C14A C15A C16A -179.3(9) . . . . ?
C14A C15A C16A C17A 1.3(17) . . . . ?
C15A C16A C17A C18A -0.5(18) . . . . ?
C15A C16A C17A C20A 179.5(15) . . . . ?
C16A C17A C18A C19A -0.4(17) . . . . ?
C20A C17A C18A C19A 179.6(15) . . . . ?
C17A C18A C19A C14A 0.6(16) . . . . ?
C15A C14A C19A C18A 0.2(14) . . . . ?
C6A C14A C19A C18A 178.3(9) . . . . ?
C25A C21A C22A C23A 3.0(11) . . . . ?
C26A C21A C22A C23A -138.8(10) . . . . ?
Nb1A C21A C22A C23A -66.8(8) . . . . ?
C25A C21A C22A Nb1A 69.8(5) . . . . ?
C26A C21A C22A Nb1A -72.0(8) . . . . ?
C21A C22A C23A C24A -3.0(12) . . . . ?
Nb1A C22A C23A C24A -64.6(8) . . . . ?
C21A C22A C23A Nb1A 61.6(7) . . . . ?
C22A C23A C24A C25A 1.7(11) . . . . ?
Nb1A C23A C24A C25A -58.8(6) . . . . ?
C22A C23A C24A Nb1A 60.6(8) . . . . ?
C22A C21A C25A C24A -1.9(10) . . . . ?
C26A C21A C25A C24A 141.4(8) . . . . ?
Nb1A C21A C25A C24A 67.1(6) . . . . ?
C22A C21A C25A Nb1A -69.0(6) . . . . ?
C26A C21A C25A Nb1A 74.3(7) . . . . ?
C23A C24A C25A C21A 0.2(10) . . . . ?
Nb1A C24A C25A C21A -61.0(6) . . . . ?
C23A C24A C25A Nb1A 61.1(7) . . . . ?
C25A C21A C26A C34A -173.5(9) . . . . ?
C22A C21A C26A C34A -36.5(14) . . . . ?
Nb1A C21A C26A C34A -103.7(9) . . . . ?
C25A C21A C26A C27A 38.1(12) . . . . ?
C22A C21A C26A C27A 175.1(8) . . . . ?
Nb1A C21A C26A C27A 107.9(8) . . . . ?
C25A C21A C26A Nb1A -69.8(7) . . . . ?
C22A C21A C26A Nb1A 67.2(7) . . . . ?
C21A C26A C27A C32A -136.2(11) . . . . ?
C34A C26A C27A C32A 73.0(13) . . . . ?
Nb1A C26A C27A C32A -66.1(12) . . . . ?
C21A C26A C27A C28A 45.9(13) . . . . ?
C34A C26A C27A C28A -104.8(12) . . . . ?
Nb1A C26A C27A C28A 116.1(9) . . . . ?
C32A C27A C28A C29A -1.9(15) . . . . ?
C26A C27A C28A C29A 176.1(10) . . . . ?
C27A C28A C29A C30A 1.6(16) . . . . ?
C28A C29A C30A C31A -0.9(16) . . . . ?
C28A C29A C30A C33A -179.3(11) . . . . ?
C29A C30A C31A C32A 0.6(17) . . . . ?
C33A C30A C31A C32A 179.0(11) . . . . ?
C30A C31A C32A C27A -1.0(18) . . . . ?
C28A C27A C32A C31A 1.5(16) . . . . ?
C26A C27A C32A C31A -176.3(11) . . . . ?
C21A C26A C34A C35A 150.7(11) . . . . ?
C27A C26A C34A C35A -59.8(15) . . . . ?
Nb1A C26A C34A C35A 80.3(13) . . . . ?
C21A C26A C34A C39A -30.4(16) . . . . ?
C27A C26A C34A C39A 119.1(11) . . . . ?
Nb1A C26A C34A C39A -100.8(11) . . . . ?
C39A C34A C35A C36A 2.3(19) . . . . ?
C26A C34A C35A C36A -178.7(12) . . . . ?
C34A C35A C36A C37A -3(2) . . . . ?
C35A C36A C37A C38A 2.3(18) . . . . ?
C35A C36A C37A C40A -178.4(11) . . . . ?
C36A C37A C38A C39A -0.3(18) . . . . ?
C40A C37A C38A C39A -179.6(11) . . . . ?
C37A C38A C39A C34A -0.9(19) . . . . ?
C35A C34A C39A C38A -0.1(16) . . . . ?
C26A C34A C39A C38A -179.1(11) . . . . ?
C47A C43A C44A C45A 0.6(9) . . . . ?
C48A C43A C44A C45A 174.3(7) . . . . ?
Nb2A C43A C44A C45A -62.7(6) . . . . ?
C47A C43A C44A Nb2A 63.3(6) . . . . ?
C48A C43A C44A Nb2A -123.0(7) . . . . ?
C43A C44A C45A C46A -0.6(10) . . . . ?
Nb2A C44A C45A C46A -63.7(7) . . . . ?
C43A C44A C45A Nb2A 63.1(6) . . . . ?
C44A C45A C46A C47A 0.4(11) . . . . ?
Nb2A C45A C46A C47A -66.4(7) . . . . ?
C44A C45A C46A Nb2A 66.8(6) . . . . ?
C45A C46A C47A C43A 0.0(11) . . . . ?
Nb2A C46A C47A C43A -67.4(6) . . . . ?
C45A C46A C47A Nb2A 67.3(7) . . . . ?
C44A C43A C47A C46A -0.3(10) . . . . ?
C48A C43A C47A C46A -173.8(8) . . . . ?
Nb2A C43A C47A C46A 65.0(7) . . . . ?
C44A C43A C47A Nb2A -65.4(5) . . . . ?
C48A C43A C47A Nb2A 121.2(8) . . . . ?
C47A C43A C48A C49A -42.1(11) . . . . ?
C44A C43A C48A C49A 145.5(7) . . . . ?
Nb2A C43A C48A C49A 50.5(9) . . . . ?
C47A C43A C48A C56A 85.9(10) . . . . ?
C44A C43A C48A C56A -86.4(9) . . . . ?
Nb2A C43A C48A C56A 178.5(5) . . . . ?
C43A C48A C49A C54A -103.4(9) . . . . ?
C56A C48A C49A C54A 129.1(8) . . . . ?
C43A C48A C49A C50A 78.1(10) . . . . ?
C56A C48A C49A C50A -49.4(10) . . . . ?
C54A C49A C50A C51A 3.9(14) . . . . ?
C48A C49A C50A C51A -177.6(9) . . . . ?
C49A C50A C51A C52A -3.6(17) . . . . ?
C50A C51A C52A C53A 2.0(19) . . . . ?
C50A C51A C52A C55A -173.0(15) . . . . ?
C51A C52A C53A C54A -0.8(18) . . . . ?
C55A C52A C53A C54A 174.4(15) . . . . ?
C50A C49A C54A C53A -2.7(14) . . . . ?
C48A C49A C54A C53A 178.8(8) . . . . ?
C52A C53A C54A C49A 1.2(16) . . . . ?
C43A C48A C56A C57A 153.0(8) . . . . ?
C49A C48A C56A C57A -78.7(10) . . . . ?
C43A C48A C56A C61A -27.3(11) . . . . ?
C49A C48A C56A C61A 101.1(9) . . . . ?
C61A C56A C57A C58A -1.1(14) . . . . ?
C48A C56A C57A C58A 178.7(9) . . . . ?
C56A C57A C58A C59A 1.3(16) . . . . ?
C57A C58A C59A C60A -1.2(16) . . . . ?
C57A C58A C59A C62A -178.7(10) . . . . ?
C58A C59A C60A C61A 1.1(15) . . . . ?
C62A C59A C60A C61A 178.6(9) . . . . ?
C59A C60A C61A C56A -1.0(16) . . . . ?
C57A C56A C61A C60A 1.0(14) . . . . ?
C48A C56A C61A C60A -178.8(9) . . . . ?
C67A C63A C64A C65A 1.5(10) . . . . ?
C68A C63A C64A C65A -139.9(8) . . . . ?
Nb2A C63A C64A C65A -67.2(6) . . . . ?
C67A C63A C64A Nb2A 68.7(6) . . . . ?
C68A C63A C64A Nb2A -72.7(7) . . . . ?
C63A C64A C65A C66A -1.2(10) . . . . ?
Nb2A C64A C65A C66A -62.8(7) . . . . ?
C63A C64A C65A Nb2A 61.7(6) . . . . ?
C64A C65A C66A C67A 0.3(11) . . . . ?
Nb2A C65A C66A C67A -59.2(7) . . . . ?
C64A C65A C66A Nb2A 59.6(6) . . . . ?
C64A C63A C67A C66A -1.3(11) . . . . ?
C68A C63A C67A C66A 137.7(10) . . . . ?
Nb2A C63A C67A C66A 67.5(7) . . . . ?
C64A C63A C67A Nb2A -68.8(6) . . . . ?
C68A C63A C67A Nb2A 70.2(8) . . . . ?
C65A C66A C67A C63A 0.6(12) . . . . ?
Nb2A C66A C67A C63A -62.2(6) . . . . ?
C65A C66A C67A Nb2A 62.9(7) . . . . ?
C67A C63A C68A C69A 40.3(13) . . . . ?
C64A C63A C68A C69A 174.3(8) . . . . ?
Nb2A C63A C68A C69A 106.3(9) . . . . ?
C67A C63A C68A C76A -175.9(8) . . . . ?
C64A C63A C68A C76A -41.9(12) . . . . ?
Nb2A C63A C68A C76A -109.9(8) . . . . ?
C67A C63A C68A Nb2A -66.0(8) . . . . ?
C64A C63A C68A Nb2A 68.0(7) . . . . ?
C63A C68A C69A C70A 30.1(15) . . . . ?
C76A C68A C69A C70A -114.9(12) . . . . ?
Nb2A C68A C69A C70A 101.7(11) . . . . ?
C63A C68A C69A C74A -149.8(10) . . . . ?
C76A C68A C69A C74A 65.2(13) . . . . ?
Nb2A C68A C69A C74A -78.3(11) . . . . ?
C74A C69A C70A C71A -1.4(18) . . . . ?
C68A C69A C70A C71A 178.6(11) . . . . ?
C69A C70A C71A C72A 0(2) . . . . ?
C70A C71A C72A C73A 1(2) . . . . ?
C70A C71A C72A C75A 178.5(15) . . . . ?
C71A C72A C73A C74A -2(3) . . . . ?
C75A C72A C73A C74A -179.6(16) . . . . ?
C72A C73A C74A C69A 1(2) . . . . ?
C70A C69A C74A C73A 0.5(17) . . . . ?
C68A C69A C74A C73A -179.5(12) . . . . ?
C63A C68A C76A C81A -41.9(13) . . . . ?
C69A C68A C76A C81A 104.1(12) . . . . ?
Nb2A C68A C76A C81A -113.3(10) . . . . ?
C63A C68A C76A C77A 138.4(10) . . . . ?
C69A C68A C76A C77A -75.6(12) . . . . ?
Nb2A C68A C76A C77A 67.0(12) . . . . ?
C81A C76A C77A C78A -1.2(16) . . . . ?
C68A C76A C77A C78A 178.6(10) . . . . ?
C76A C77A C78A C79A 3.1(17) . . . . ?
C77A C78A C79A C80A -2.9(17) . . . . ?
C77A C78A C79A C82A 177.3(12) . . . . ?
C78A C79A C80A C81A 0.8(19) . . . . ?
C82A C79A C80A C81A -179.4(14) . . . . ?
C79A C80A C81A C76A 1(2) . . . . ?
C77A C76A C81A C80A -0.9(18) . . . . ?
C68A C76A C81A C80A 179.4(11) . . . . ?
C5B C1B C2B C3B 0(3) . . . . ?
C6B C1B C2B C3B 171(3) . . . . ?
Nb1B C1B C2B C3B -63.7(17) . . . . ?
C5B C1B C2B Nb1B 63.3(17) . . . . ?
C6B C1B C2B Nb1B -125(3) . . . . ?
C1B C2B C3B C4B 0(3) . . . . ?
Nb1B C2B C3B C4B -65.8(18) . . . . ?
C1B C2B C3B Nb1B 65.8(17) . . . . ?
C2B C3B C4B C5B 0(3) . . . . ?
Nb1B C3B C4B C5B -67.7(19) . . . . ?
C2B C3B C4B Nb1B 68.1(18) . . . . ?
C3B C4B C5B C1B -1(3) . . . . ?
Nb1B C4B C5B C1B -66.5(18) . . . . ?
C3B C4B C5B Nb1B 65.8(19) . . . . ?
C2B C1B C5B C4B 1(3) . . . . ?
C6B C1B C5B C4B -171(3) . . . . ?
Nb1B C1B C5B C4B 63.6(18) . . . . ?
C2B C1B C5B Nb1B -63.0(17) . . . . ?
C6B C1B C5B Nb1B 125(3) . . . . ?
C5B C1B C6B C7B 80(4) . . . . ?
C2B C1B C6B C7B -90(4) . . . . ?
Nb1B C1B C6B C7B 175(3) . . . . ?
C5B C1B C6B C14B -45(4) . . . . ?
C2B C1B C6B C14B 144(3) . . . . ?
Nb1B C1B C6B C14B 49(4) . . . . ?
C1B C6B C7B C12B 159(4) . . . . ?
C14B C6B C7B C12B -74(5) . . . . ?
C1B C6B C7B C8B -22(6) . . . . ?
C14B C6B C7B C8B 104(5) . . . . ?
C12B C7B C8B C9B -3(8) . . . . ?
C6B C7B C8B C9B 178(5) . . . . ?
C7B C8B C9B C10B 1(9) . . . . ?
C8B C9B C10B C11B -3(9) . . . . ?
C8B C9B C10B C13B -174(5) . . . . ?
C9B C10B C11B C12B 7(9) . . . . ?
C13B C10B C11B C12B 179(5) . . . . ?
C8B C7B C12B C11B 8(7) . . . . ?
C6B C7B C12B C11B -174(4) . . . . ?
C10B C11B C12B C7B -10(8) . . . . ?
C1B C6B C14B C15B 76(5) . . . . ?
C7B C6B C14B C15B -51(5) . . . . ?
C1B C6B C14B C19B -106(5) . . . . ?
C7B C6B C14B C19B 128(5) . . . . ?
C19B C14B C15B C16B -4(8) . . . . ?
C6B C14B C15B C16B 175(4) . . . . ?
C14B C15B C16B C17B 3(9) . . . . ?
C15B C16B C17B C18B -3(10) . . . . ?
C15B C16B C17B C20B 171(7) . . . . ?
C16B C17B C18B C19B 5(9) . . . . ?
C20B C17B C18B C19B -170(7) . . . . ?
C15B C14B C19B C18B 6(9) . . . . ?
C6B C14B C19B C18B -173(5) . . . . ?
C17B C18B C19B C14B -6(9) . . . . ?
C25B C21B C22B C23B 1(3) . . . . ?
C26B C21B C22B C23B -140(2) . . . . ?
Nb1B C21B C22B C23B -70.6(18) . . . . ?
C25B C21B C22B Nb1B 71.5(17) . . . . ?
C26B C21B C22B Nb1B -69.9(19) . . . . ?
C21B C22B C23B C24B 0(3) . . . . ?
Nb1B C22B C23B C24B -64(2) . . . . ?
C21B C22B C23B Nb1B 63.4(16) . . . . ?
C22B C23B C24B C25B 0(3) . . . . ?
Nb1B C23B C24B C25B -58.4(18) . . . . ?
C22B C23B C24B Nb1B 58.0(18) . . . . ?
C22B C21B C25B C24B -1(3) . . . . ?
C26B C21B C25B C24B 137(3) . . . . ?
Nb1B C21B C25B C24B 67.7(19) . . . . ?
C22B C21B C25B Nb1B -68.9(17) . . . . ?
C26B C21B C25B Nb1B 69(2) . . . . ?
C23B C24B C25B C21B 1(3) . . . . ?
Nb1B C24B C25B C21B -60.3(17) . . . . ?
C23B C24B C25B Nb1B 61(2) . . . . ?
C25B C21B C26B C27B 49(4) . . . . ?
C22B C21B C26B C27B -177(3) . . . . ?
Nb1B C21B C26B C27B 116(4) . . . . ?
C25B C21B C26B C34B -177(3) . . . . ?
C22B C21B C26B C34B -43(4) . . . . ?
Nb1B C21B C26B C34B -109(3) . . . . ?
C25B C21B C26B Nb1B -68(2) . . . . ?
C22B C21B C26B Nb1B 66.4(18) . . . . ?
C21B C26B C27B C28B 34(8) . . . . ?
C34B C26B C27B C28B -99(6) . . . . ?
Nb1B C26B C27B C28B 112(6) . . . . ?
C21B C26B C27B C32B -145(6) . . . . ?
C34B C26B C27B C32B 82(7) . . . . ?
Nb1B C26B C27B C32B -67(7) . . . . ?
C32B C27B C28B C29B 8(11) . . . . ?
C26B C27B C28B C29B -171(6) . . . . ?
C27B C28B C29B C30B -12(11) . . . . ?
C28B C29B C30B C31B 8(10) . . . . ?
C28B C29B C30B C33B -176(6) . . . . ?
C29B C30B C31B C32B -3(11) . . . . ?
C33B C30B C31B C32B -179(7) . . . . ?
C30B C31B C32B C27B 0(13) . . . . ?
C28B C27B C32B C31B -2(12) . . . . ?
C26B C27B C32B C31B 177(6) . . . . ?
C21B C26B C34B C35B 147(6) . . . . ?
C27B C26B C34B C35B -74(7) . . . . ?
Nb1B C26B C34B C35B 78(7) . . . . ?
C21B C26B C34B C39B -50(6) . . . . ?
C27B C26B C34B C39B 89(6) . . . . ?
Nb1B C26B C34B C39B -119(5) . . . . ?
C39B C34B C35B C36B 9(11) . . . . ?
C26B C34B C35B C36B 169(6) . . . . ?
C34B C35B C36B C37B 9(11) . . . . ?
C35B C36B C37B C38B -6(11) . . . . ?
C35B C36B C37B C40B 170(7) . . . . ?
C36B C37B C38B C39B -14(10) . . . . ?
C40B C37B C38B C39B 170(6) . . . . ?
C37B C38B C39B C34B 29(9) . . . . ?
C35B C34B C39B C38B -29(11) . . . . ?
C26B C34B C39B C38B 169(6) . . . . ?
C47B C43B C44B C45B 0(3) . . . . ?
C48B C43B C44B C45B 175(3) . . . . ?
Nb2B C43B C44B C45B -66.4(18) . . . . ?
C47B C43B C44B Nb2B 66.1(17) . . . . ?
C48B C43B C44B Nb2B -118(3) . . . . ?
C43B C44B C45B C46B 0(3) . . . . ?
Nb2B C44B C45B C46B -67.6(18) . . . . ?
C43B C44B C45B Nb2B 67.6(18) . . . . ?
C44B C45B C46B C47B 0(3) . . . . ?
Nb2B C45B C46B C47B -65.5(18) . . . . ?
C44B C45B C46B Nb2B 65.9(17) . . . . ?
C45B C46B C47B C43B -1(3) . . . . ?
Nb2B C46B C47B C43B -64.5(16) . . . . ?
C45B C46B C47B Nb2B 63.9(18) . . . . ?
C44B C43B C47B C46B 1(3) . . . . ?
C48B C43B C47B C46B -176(2) . . . . ?
Nb2B C43B C47B C46B 65.4(17) . . . . ?
C44B C43B C47B Nb2B -64.9(17) . . . . ?
C48B C43B C47B Nb2B 119(2) . . . . ?
C44B C43B C48B C56B 41(4) . . . . ?
C47B C43B C48B C56B -144(3) . . . . ?
Nb2B C43B C48B C56B -54(3) . . . . ?
C44B C43B C48B C49B -87(3) . . . . ?
C47B C43B C48B C49B 88(3) . . . . ?
Nb2B C43B C48B C49B 179(2) . . . . ?
C56B C48B C49B C54B 77(4) . . . . ?
C43B C48B C49B C54B -158(3) . . . . ?
C56B C48B C49B C50B -99(4) . . . . ?
C43B C48B C49B C50B 26(5) . . . . ?
C54B C49B C50B C51B 4(6) . . . . ?
C48B C49B C50B C51B -180(4) . . . . ?
C49B C50B C51B C52B -3(7) . . . . ?
C50B C51B C52B C53B -4(7) . . . . ?
C50B C51B C52B C55B -172(4) . . . . ?
C51B C52B C53B C54B 9(7) . . . . ?
C55B C52B C53B C54B 178(4) . . . . ?
C52B C53B C54B C49B -9(7) . . . . ?
C50B C49B C54B C53B 2(6) . . . . ?
C48B C49B C54B C53B -175(4) . . . . ?
C49B C48B C56B C57B -124(4) . . . . ?
C43B C48B C56B C57B 111(4) . . . . ?
C49B C48B C56B C61B 45(4) . . . . ?
C43B C48B C56B C61B -80(4) . . . . ?
C61B C56B C57B C58B 18(7) . . . . ?
C48B C56B C57B C58B -174(4) . . . . ?
C56B C57B C58B C59B -16(7) . . . . ?
C57B C58B C59B C60B 15(8) . . . . ?
C57B C58B C59B C62B -173(5) . . . . ?
C58B C59B C60B C61B -15(8) . . . . ?
C62B C59B C60B C61B 174(5) . . . . ?
C59B C60B C61B C56B 17(7) . . . . ?
C57B C56B C61B C60B -18(7) . . . . ?
C48B C56B C61B C60B 173(3) . . . . ?
C67B C63B C64B C65B 2(3) . . . . ?
C68B C63B C64B C65B -141(2) . . . . ?
Nb2B C63B C64B C65B -65.6(18) . . . . ?
C67B C63B C64B Nb2B 67.4(17) . . . . ?
C68B C63B C64B Nb2B -75(2) . . . . ?
C63B C64B C65B C66B -3(3) . . . . ?
Nb2B C64B C65B C66B -64.0(19) . . . . ?
C63B C64B C65B Nb2B 61.2(17) . . . . ?
C64B C65B C66B C67B 3(3) . . . . ?
Nb2B C65B C66B C67B -58.3(17) . . . . ?
C64B C65B C66B Nb2B 61.0(18) . . . . ?
C64B C63B C67B C66B 0(3) . . . . ?
C68B C63B C67B C66B 144(2) . . . . ?
Nb2B C63B C67B C66B 67.6(17) . . . . ?
C64B C63B C67B Nb2B -67.7(17) . . . . ?
C68B C63B C67B Nb2B 76(2) . . . . ?
C65B C66B C67B C63B -2(3) . . . . ?
Nb2B C66B C67B C63B -62.7(16) . . . . ?
C65B C66B C67B Nb2B 61.1(18) . . . . ?
C67B C63B C68B C76B -177(3) . . . . ?
C64B C63B C68B C76B -39(4) . . . . ?
Nb2B C63B C68B C76B -108(3) . . . . ?
C67B C63B C68B C69B 36(4) . . . . ?
C64B C63B C68B C69B 175(3) . . . . ?
Nb2B C63B C68B C69B 106(3) . . . . ?
C67B C63B C68B Nb2B -69.4(19) . . . . ?
C64B C63B C68B Nb2B 69(2) . . . . ?
C63B C68B C69B C74B -135(5) . . . . ?
C76B C68B C69B C74B 78(7) . . . . ?
Nb2B C68B C69B C74B -67(6) . . . . ?
C63B C68B C69B C70B 50(7) . . . . ?
C76B C68B C69B C70B -97(6) . . . . ?
Nb2B C68B C69B C70B 118(5) . . . . ?
C74B C69B C70B C71B -2(10) . . . . ?
C68B C69B C70B C71B 173(5) . . . . ?
C69B C70B C71B C72B 9(10) . . . . ?
C70B C71B C72B C73B -17(11) . . . . ?
C70B C71B C72B C75B 180(6) . . . . ?
C71B C72B C73B C74B 18(12) . . . . ?
C75B C72B C73B C74B -179(7) . . . . ?
C72B C73B C74B C69B -13(13) . . . . ?
C70B C69B C74B C73B 4(11) . . . . ?
C68B C69B C74B C73B -171(7) . . . . ?
C63B C68B C76B C77B 146(5) . . . . ?
C69B C68B C76B C77B -67(7) . . . . ?
Nb2B C68B C76B C77B 77(6) . . . . ?
C63B C68B C76B C81B -31(7) . . . . ?
C69B C68B C76B C81B 116(6) . . . . ?
Nb2B C68B C76B C81B -100(6) . . . . ?
C81B C76B C77B C78B -7(9) . . . . ?
C68B C76B C77B C78B 175(5) . . . . ?
C76B C77B C78B C79B 6(10) . . . . ?
C77B C78B C79B C80B -3(9) . . . . ?
C77B C78B C79B C82B 175(5) . . . . ?
C78B C79B C80B C81B 1(10) . . . . ?
C82B C79B C80B C81B -176(6) . . . . ?
C79B C80B C81B C76B -3(11) . . . . ?
C77B C76B C81B C80B 5(9) . . . . ?
C68B C76B C81B C80B -177(5) . . . . ?

_refine_diff_density_max         2.611
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.123



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 2180953'
loop_
_audit_author_name
_audit_author_address
'Marc Schmidtmann'
;Carl von Ossietzky Universitaet Oldenburg
Germany
;
_audit_update_record             
;
2022-06-21 deposited with the CCDC.	2022-07-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     'NbCl(C20H19)2(C8H9N) *0.5C6H14'
_chemical_formula_sum            'C51 H54 Cl N Nb'
_chemical_formula_weight         809.31

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   14.5460(4)
_cell_length_b                   22.2303(7)
_cell_length_c                   25.7237(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8318.1(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      28.51

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_F_000             3400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.389
_shelx_estimated_absorpt_T_min   0.955
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9366
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS microfocus'
_diffrn_measurement_device_type  'Bruker Photon III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            247663
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_av_R_equivalents  0.0986
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.583
_diffrn_reflns_theta_max         28.699
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10738
_reflns_number_gt                9076
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+14.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10738
_refine_ls_number_parameters     551
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.0911
_refine_ls_wR_factor_gt          0.0868
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nb1 Nb 0.47735(2) 0.34692(2) 0.20759(2) 0.01275(5) Uani 1 1 d . . . . .
Cl1 Cl 0.48586(4) 0.25102(2) 0.16172(2) 0.01766(11) Uani 1 1 d . . . . .
N1 N 0.56392(13) 0.38715(9) 0.17180(7) 0.0157(4) Uani 1 1 d . . . . .
C1 C 0.34058(15) 0.35987(11) 0.14521(9) 0.0159(5) Uani 1 1 d . . . . .
C2 C 0.37049(16) 0.41699(11) 0.15945(9) 0.0183(5) Uani 1 1 d . . . . .
H2 H 0.394054 0.446758 0.136553 0.022 Uiso 1 1 calc R U . . .
C3 C 0.35977(17) 0.42319(12) 0.21415(10) 0.0221(5) Uani 1 1 d . . . . .
H3 H 0.379579 0.456362 0.234562 0.027 Uiso 1 1 calc R U . . .
C4 C 0.31415(16) 0.37097(12) 0.23285(9) 0.0223(5) Uani 1 1 d . . . . .
H4 H 0.292996 0.364527 0.267344 0.027 Uiso 1 1 calc R U . . .
C5 C 0.30607(15) 0.33090(12) 0.19142(9) 0.0183(5) Uani 1 1 d . . . . .
H5 H 0.281939 0.291250 0.193309 0.022 Uiso 1 1 calc R U . . .
C6 C 0.33437(15) 0.33289(10) 0.09137(8) 0.0142(4) Uani 1 1 d . . . . .
H6 H 0.365980 0.292980 0.092845 0.017 Uiso 1 1 calc R U . . .
C7 C 0.23502(15) 0.32082(10) 0.07573(8) 0.0146(4) Uani 1 1 d . . . . .
C8 C 0.16173(16) 0.35535(11) 0.09349(9) 0.0176(5) Uani 1 1 d . . . . .
H8 H 0.172437 0.386408 0.118131 0.021 Uiso 1 1 calc R U . . .
C9 C 0.07295(16) 0.34490(12) 0.07558(9) 0.0204(5) Uani 1 1 d . . . . .
H9 H 0.023947 0.368900 0.088466 0.024 Uiso 1 1 calc R U . . .
C10 C 0.05414(17) 0.30035(12) 0.03939(9) 0.0210(5) Uani 1 1 d . . . . .
C11 C 0.12749(17) 0.26523(12) 0.02218(10) 0.0226(5) Uani 1 1 d . . . . .
H11 H 0.116405 0.233725 -0.001968 0.027 Uiso 1 1 calc R U . . .
C12 C 0.21645(17) 0.27544(11) 0.03967(9) 0.0192(5) Uani 1 1 d . . . . .
H12 H 0.265335 0.251239 0.026931 0.023 Uiso 1 1 calc R U . . .
C13 C -0.04147(18) 0.29011(14) 0.01843(11) 0.0306(6) Uani 1 1 d . . . . .
H13A H -0.086027 0.311916 0.039903 0.046 Uiso 1 1 calc R U . . .
H13B H -0.055594 0.247011 0.019215 0.046 Uiso 1 1 calc R U . . .
H13C H -0.044883 0.304736 -0.017461 0.046 Uiso 1 1 calc R U . . .
C14 C 0.38436(16) 0.37027(10) 0.05024(9) 0.0156(4) Uani 1 1 d . . . . .
C15 C 0.33931(17) 0.41259(11) 0.01972(10) 0.0204(5) Uani 1 1 d . . . . .
H15 H 0.276205 0.420971 0.025887 0.024 Uiso 1 1 calc R U . . .
C16 C 0.38555(18) 0.44285(11) -0.01976(10) 0.0231(5) Uani 1 1 d . . . . .
H16 H 0.353480 0.471602 -0.040196 0.028 Uiso 1 1 calc R U . . .
C17 C 0.47760(19) 0.43174(11) -0.02977(9) 0.0232(5) Uani 1 1 d . . . . .
C18 C 0.52331(18) 0.39111(12) 0.00212(10) 0.0260(5) Uani 1 1 d . . . . .
H18 H 0.587058 0.383994 -0.003054 0.031 Uiso 1 1 calc R U . . .
C19 C 0.47711(17) 0.36071(11) 0.04152(9) 0.0215(5) Uani 1 1 d . . . . .
H19 H 0.509692 0.332982 0.062742 0.026 Uiso 1 1 calc R U . . .
C20 C 0.5255(2) 0.46099(13) -0.07517(10) 0.0312(6) Uani 1 1 d . . . . .
H20A H 0.590513 0.466991 -0.066752 0.047 Uiso 1 1 calc R U . . .
H20B H 0.496755 0.499970 -0.082478 0.047 Uiso 1 1 calc R U . . .
H20C H 0.520196 0.435027 -0.105820 0.047 Uiso 1 1 calc R U . . .
C21 C 0.51454(17) 0.27431(11) 0.28412(9) 0.0192(5) Uani 1 1 d . . . . .
C22 C 0.45565(16) 0.31776(11) 0.30417(9) 0.0181(5) Uani 1 1 d . . . . .
H22 H 0.397317 0.310465 0.319535 0.022 Uiso 1 1 calc R U . . .
C23 C 0.49805(15) 0.37540(11) 0.29767(9) 0.0173(5) Uani 1 1 d . . . . .
H23 H 0.471735 0.413175 0.306426 0.021 Uiso 1 1 calc R U . . .
C24 C 0.58604(16) 0.36602(11) 0.27590(9) 0.0176(5) Uani 1 1 d . . . . .
H24 H 0.631402 0.395997 0.270029 0.021 Uiso 1 1 calc R U . . .
C25 C 0.59454(16) 0.30452(10) 0.26448(9) 0.0171(5) Uani 1 1 d . . . . .
H25 H 0.644533 0.286111 0.246836 0.021 Uiso 1 1 calc R U . . .
C26 C 0.50011(17) 0.20680(11) 0.28553(9) 0.0210(5) Uani 1 1 d . . . . .
H26 H 0.488606 0.193804 0.248891 0.025 Uiso 1 1 calc R U . . .
C27 C 0.58646(19) 0.17387(11) 0.30363(9) 0.0218(5) Uani 1 1 d . . . . .
C28 C 0.64524(19) 0.19716(12) 0.34112(10) 0.0250(5) Uani 1 1 d . . . . .
H28 H 0.629910 0.233840 0.357974 0.030 Uiso 1 1 calc R U . . .
C29 C 0.7264(2) 0.16754(12) 0.35441(10) 0.0295(6) Uani 1 1 d . . . . .
H29 H 0.765710 0.184674 0.379932 0.035 Uiso 1 1 calc R U . . .
C30 C 0.7511(2) 0.11361(13) 0.33116(11) 0.0319(6) Uani 1 1 d . . . . .
C31 C 0.6906(2) 0.08944(12) 0.29549(12) 0.0332(7) Uani 1 1 d . . . . .
H31 H 0.704723 0.051756 0.280012 0.040 Uiso 1 1 calc R U . . .
C32 C 0.6098(2) 0.11837(11) 0.28150(10) 0.0265(6) Uani 1 1 d . . . . .
H32 H 0.569946 0.100382 0.256707 0.032 Uiso 1 1 calc R U . . .
C33 C 0.8425(2) 0.08392(16) 0.34265(14) 0.0484(9) Uani 1 1 d . . . . .
H33A H 0.882158 0.086599 0.311939 0.073 Uiso 1 1 calc R U . . .
H33B H 0.832437 0.041546 0.351487 0.073 Uiso 1 1 calc R U . . .
H33C H 0.872066 0.104389 0.371952 0.073 Uiso 1 1 calc R U . . .
C34 C 0.41374(18) 0.19131(10) 0.31633(10) 0.0211(5) Uani 1 1 d . . . . .
C35 C 0.41571(19) 0.18368(11) 0.37021(10) 0.0238(5) Uani 1 1 d . . . . .
H35 H 0.472476 0.186655 0.388287 0.029 Uiso 1 1 calc R U . . .
C36 C 0.33565(19) 0.17180(11) 0.39757(10) 0.0252(5) Uani 1 1 d . . . . .
H36 H 0.338711 0.166760 0.434198 0.030 Uiso 1 1 calc R U . . .
C37 C 0.25098(19) 0.16705(10) 0.37282(10) 0.0234(5) Uani 1 1 d . . . . .
C38 C 0.2495(2) 0.17593(12) 0.31903(11) 0.0270(6) Uani 1 1 d . . . . .
H38 H 0.192519 0.173938 0.301053 0.032 Uiso 1 1 calc R U . . .
C39 C 0.32918(19) 0.18757(11) 0.29135(10) 0.0254(5) Uani 1 1 d . . . . .
H39 H 0.326026 0.193066 0.254765 0.030 Uiso 1 1 calc R U . . .
C40 C 0.16498(19) 0.15209(13) 0.40240(12) 0.0321(6) Uani 1 1 d . . . . .
H40A H 0.180922 0.141444 0.438255 0.048 Uiso 1 1 calc R U . . .
H40B H 0.133973 0.118017 0.385760 0.048 Uiso 1 1 calc R U . . .
H40C H 0.123922 0.187040 0.402494 0.048 Uiso 1 1 calc R U . . .
C41 C 0.64396(15) 0.41744(10) 0.15998(9) 0.0156(4) Uani 1 1 d . . . . .
C42 C 0.71554(16) 0.38774(11) 0.13313(9) 0.0167(5) Uani 1 1 d . . . . .
C43 C 0.79702(17) 0.41833(12) 0.12330(10) 0.0219(5) Uani 1 1 d . . . . .
H43 H 0.845102 0.398440 0.105156 0.026 Uiso 1 1 calc R U . . .
C44 C 0.80961(18) 0.47727(12) 0.13941(10) 0.0261(6) Uani 1 1 d . . . . .
H44 H 0.865972 0.497444 0.132761 0.031 Uiso 1 1 calc R U . . .
C45 C 0.73891(18) 0.50642(11) 0.16535(10) 0.0243(5) Uani 1 1 d . . . . .
H45 H 0.747355 0.546963 0.175987 0.029 Uiso 1 1 calc R U . . .
C46 C 0.65599(17) 0.47793(11) 0.17622(9) 0.0190(5) Uani 1 1 d . . . . .
C47 C 0.70377(17) 0.32361(11) 0.11533(10) 0.0227(5) Uani 1 1 d . . . . .
H47A H 0.679578 0.299308 0.144027 0.034 Uiso 1 1 calc R U . . .
H47B H 0.763379 0.307473 0.104340 0.034 Uiso 1 1 calc R U . . .
H47C H 0.660700 0.322335 0.086057 0.034 Uiso 1 1 calc R U . . .
C48 C 0.58104(18) 0.51097(11) 0.20454(10) 0.0232(5) Uani 1 1 d . . . . .
H48A H 0.523233 0.506995 0.185284 0.035 Uiso 1 1 calc R U . . .
H48B H 0.597381 0.553605 0.207418 0.035 Uiso 1 1 calc R U . . .
H48C H 0.573649 0.493840 0.239399 0.035 Uiso 1 1 calc R U . . .
C49 C 0.7940(19) 0.4272(15) -0.0196(18) 0.050(6) Uani 0.357(7) 1 d . . P A -1
H49A H 0.772112 0.451692 -0.048746 0.075 Uiso 0.357(7) 1 calc R U P A -1
H49B H 0.755739 0.434839 0.011025 0.075 Uiso 0.357(7) 1 calc R U P A -1
H49C H 0.790267 0.384495 -0.028929 0.075 Uiso 0.357(7) 1 calc R U P A -1
C50 C 0.8940(7) 0.4436(4) -0.0074(4) 0.037(2) Uani 0.357(7) 1 d . . P A -1
H50A H 0.916751 0.417618 0.021116 0.045 Uiso 0.357(7) 1 calc R U P A -1
H50B H 0.932505 0.435877 -0.038443 0.045 Uiso 0.357(7) 1 calc R U P A -1
C51 C 0.9034(8) 0.5090(5) 0.0084(4) 0.033(2) Uani 0.357(7) 1 d . . P A -1
H51A H 0.856335 0.517844 0.035121 0.040 Uiso 0.357(7) 1 calc R U P A -1
H51B H 0.889472 0.534346 -0.022283 0.040 Uiso 0.357(7) 1 calc R U P A -1
C52 C 0.9965(6) 0.5273(4) 0.0295(4) 0.038(2) Uani 0.357(7) 1 d . . P A -1
H52A H 0.994303 0.570403 0.039216 0.046 Uiso 0.357(7) 1 calc R U P A -1
H52B H 1.009025 0.503990 0.061508 0.046 Uiso 0.357(7) 1 calc R U P A -1
C53 C 1.0738(10) 0.5180(8) -0.0076(5) 0.039(3) Uani 0.357(7) 1 d . . P A -1
H53A H 1.060174 0.539339 -0.040483 0.047 Uiso 0.357(7) 1 calc R U P A -1
H53B H 1.079389 0.474566 -0.015508 0.047 Uiso 0.357(7) 1 calc R U P A -1
C54 C 1.1680(10) 0.5418(8) 0.0153(7) 0.048(4) Uani 0.357(7) 1 d . . P A -1
H54A H 1.185578 0.517244 0.045317 0.072 Uiso 0.357(7) 1 calc R U P A -1
H54B H 1.160993 0.583779 0.026057 0.072 Uiso 0.357(7) 1 calc R U P A -1
H54C H 1.215835 0.538963 -0.011475 0.072 Uiso 0.357(7) 1 calc R U P A -1
C55 C 0.802(2) 0.439(2) -0.019(2) 0.045(8) Uani 0.285(13) 1 d . . P A 2
H55A H 0.743791 0.453289 -0.033861 0.068 Uiso 0.285(13) 1 calc R U P A 2
H55B H 0.791628 0.426043 0.016975 0.068 Uiso 0.285(13) 1 calc R U P A 2
H55C H 0.823859 0.404347 -0.039476 0.068 Uiso 0.285(13) 1 calc R U P A 2
C56 C 0.8748(12) 0.4901(9) -0.0205(8) 0.067(6) Uani 0.285(13) 1 d . . P A 2
H56A H 0.881988 0.503151 -0.057055 0.080 Uiso 0.285(13) 1 calc R U P A 2
H56B H 0.850009 0.524687 -0.000773 0.080 Uiso 0.285(13) 1 calc R U P A 2
C57 C 0.9651(10) 0.4764(8) -0.0002(6) 0.040(4) Uani 0.285(13) 1 d . . P A 2
H57A H 0.989953 0.442152 -0.020421 0.048 Uiso 0.285(13) 1 calc R U P A 2
H57B H 0.957317 0.462221 0.036055 0.048 Uiso 0.285(13) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nb1 N1 1.7981(19) . ?
Nb1 C24 2.401(2) . ?
Nb1 C3 2.414(2) . ?
Nb1 C23 2.421(2) . ?
Nb1 C25 2.436(2) . ?
Nb1 Cl1 2.4398(6) . ?
Nb1 C4 2.519(2) . ?
Nb1 C2 2.525(2) . ?
Nb1 C5 2.551(2) . ?
Nb1 C1 2.572(2) . ?
Nb1 C22 2.587(2) . ?
Nb1 C21 2.603(2) . ?
N1 C41 1.379(3) . ?
C1 C2 1.391(3) . ?
C1 C5 1.442(3) . ?
C1 C6 1.512(3) . ?
C2 C3 1.422(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.421(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.524(3) . ?
C6 C14 1.529(3) . ?
C6 H6 1.0000 . ?
C7 C8 1.391(3) . ?
C7 C12 1.397(3) . ?
C8 C9 1.391(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(4) . ?
C10 C13 1.509(3) . ?
C11 C12 1.389(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.384(3) . ?
C14 C15 1.389(3) . ?
C15 C16 1.392(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(4) . ?
C17 C20 1.507(3) . ?
C18 C19 1.391(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.390(3) . ?
C21 C25 1.435(3) . ?
C21 C26 1.516(3) . ?
C22 C23 1.432(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.412(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.404(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C34 1.525(4) . ?
C26 C27 1.526(4) . ?
C26 H26 1.0000 . ?
C27 C28 1.389(4) . ?
C27 C32 1.401(3) . ?
C28 C29 1.395(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.380(4) . ?
C30 C33 1.514(4) . ?
C31 C32 1.387(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C39 1.390(4) . ?
C34 C35 1.397(3) . ?
C35 C36 1.386(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.390(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.398(4) . ?
C37 C40 1.501(4) . ?
C38 C39 1.385(4) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.413(3) . ?
C41 C46 1.419(3) . ?
C42 C43 1.390(3) . ?
C42 C47 1.507(3) . ?
C43 C44 1.386(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.386(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.391(3) . ?
C45 H45 0.9500 . ?
C46 C48 1.503(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.53(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.516(14) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.516(15) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.489(16) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.58(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.56(4) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.45(2) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C57 1.46(3) 5_765 ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?

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
N1 Nb1 C24 79.96(8) . . ?
N1 Nb1 C3 100.52(9) . . ?
C24 Nb1 C3 106.92(8) . . ?
N1 Nb1 C23 105.83(8) . . ?
C24 Nb1 C23 34.06(8) . . ?
C3 Nb1 C23 80.65(8) . . ?
N1 Nb1 C25 90.57(8) . . ?
C24 Nb1 C25 33.72(8) . . ?
C3 Nb1 C25 136.50(8) . . ?
C23 Nb1 C25 55.89(8) . . ?
N1 Nb1 Cl1 98.71(6) . . ?
C24 Nb1 Cl1 118.36(6) . . ?
C3 Nb1 Cl1 133.11(6) . . ?
C23 Nb1 Cl1 133.25(6) . . ?
C25 Nb1 Cl1 85.24(6) . . ?
N1 Nb1 C4 133.36(9) . . ?
C24 Nb1 C4 113.22(8) . . ?
C3 Nb1 C4 33.40(9) . . ?
C23 Nb1 C4 79.33(8) . . ?
C25 Nb1 C4 125.92(8) . . ?
Cl1 Nb1 C4 110.98(6) . . ?
N1 Nb1 C2 82.71(8) . . ?
C24 Nb1 C2 130.92(8) . . ?
C3 Nb1 C2 33.38(8) . . ?
C23 Nb1 C2 112.62(8) . . ?
C25 Nb1 C2 164.56(8) . . ?
Cl1 Nb1 C2 109.46(6) . . ?
C4 Nb1 C2 54.22(8) . . ?
N1 Nb1 C5 132.06(8) . . ?
C24 Nb1 C5 141.90(8) . . ?
C3 Nb1 C5 54.37(8) . . ?
C23 Nb1 C5 108.30(7) . . ?
C25 Nb1 C5 136.66(8) . . ?
Cl1 Nb1 C5 81.30(6) . . ?
C4 Nb1 C5 31.91(8) . . ?
C2 Nb1 C5 53.48(8) . . ?
N1 Nb1 C1 99.59(8) . . ?
C24 Nb1 C1 161.06(8) . . ?
C3 Nb1 C1 54.34(8) . . ?
C23 Nb1 C1 131.61(7) . . ?
C25 Nb1 C1 163.58(8) . . ?
Cl1 Nb1 C1 80.52(5) . . ?
C4 Nb1 C1 53.71(7) . . ?
C2 Nb1 C1 31.66(7) . . ?
C5 Nb1 C1 32.70(7) . . ?
N1 Nb1 C22 134.57(8) . . ?
C24 Nb1 C22 54.69(8) . . ?
C3 Nb1 C22 91.28(8) . . ?
C23 Nb1 C22 33.02(7) . . ?
C25 Nb1 C22 53.95(8) . . ?
Cl1 Nb1 C22 104.58(6) . . ?
C4 Nb1 C22 71.97(8) . . ?
C2 Nb1 C22 123.40(8) . . ?
C5 Nb1 C22 90.14(7) . . ?
C1 Nb1 C22 122.19(7) . . ?
N1 Nb1 C21 123.38(8) . . ?
C24 Nb1 C21 54.50(8) . . ?
C3 Nb1 C21 122.00(8) . . ?
C23 Nb1 C21 54.01(8) . . ?
C25 Nb1 C21 32.89(8) . . ?
Cl1 Nb1 C21 79.24(5) . . ?
C4 Nb1 C21 97.61(8) . . ?
C2 Nb1 C21 151.82(8) . . ?
C5 Nb1 C21 103.87(8) . . ?
C1 Nb1 C21 134.59(7) . . ?
C22 Nb1 C21 31.08(8) . . ?
C41 N1 Nb1 161.28(17) . . ?
C2 C1 C5 107.4(2) . . ?
C2 C1 C6 128.5(2) . . ?
C5 C1 C6 123.9(2) . . ?
C2 C1 Nb1 72.30(13) . . ?
C5 C1 Nb1 72.84(13) . . ?
C6 C1 Nb1 124.97(15) . . ?
C1 C2 C3 108.3(2) . . ?
C1 C2 Nb1 76.04(13) . . ?
C3 C2 Nb1 69.04(13) . . ?
C1 C2 H2 125.8 . . ?
C3 C2 H2 125.8 . . ?
Nb1 C2 H2 120.8 . . ?
C4 C3 C2 107.9(2) . . ?
C4 C3 Nb1 77.33(14) . . ?
C2 C3 Nb1 77.59(13) . . ?
C4 C3 H3 126.1 . . ?
C2 C3 H3 126.1 . . ?
Nb1 C3 H3 111.6 . . ?
C5 C4 C3 107.6(2) . . ?
C5 C4 Nb1 75.32(13) . . ?
C3 C4 Nb1 69.27(13) . . ?
C5 C4 H4 126.2 . . ?
C3 C4 H4 126.2 . . ?
Nb1 C4 H4 120.9 . . ?
C4 C5 C1 108.4(2) . . ?
C4 C5 Nb1 72.77(13) . . ?
C1 C5 Nb1 74.47(13) . . ?
C4 C5 H5 125.8 . . ?
C1 C5 H5 125.8 . . ?
Nb1 C5 H5 118.8 . . ?
C1 C6 C7 111.61(18) . . ?
C1 C6 C14 112.95(19) . . ?
C7 C6 C14 111.33(18) . . ?
C1 C6 H6 106.8 . . ?
C7 C6 H6 106.8 . . ?
C14 C6 H6 106.8 . . ?
C8 C7 C12 117.9(2) . . ?
C8 C7 C6 122.9(2) . . ?
C12 C7 C6 119.1(2) . . ?
C9 C8 C7 120.7(2) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C10 C9 C8 121.7(2) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C11 117.5(2) . . ?
C9 C10 C13 122.0(2) . . ?
C11 C10 C13 120.5(2) . . ?
C12 C11 C10 121.3(2) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C7 120.9(2) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 118.2(2) . . ?
C19 C14 C6 119.5(2) . . ?
C15 C14 C6 122.3(2) . . ?
C14 C15 C16 120.8(2) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C15 121.1(2) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 117.9(2) . . ?
C16 C17 C20 120.9(2) . . ?
C18 C17 C20 121.1(3) . . ?
C17 C18 C19 121.0(2) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C14 C19 C18 120.9(2) . . ?
C14 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C25 107.8(2) . . ?
C22 C21 C26 126.4(2) . . ?
C25 C21 C26 125.7(2) . . ?
C22 C21 Nb1 73.84(13) . . ?
C25 C21 Nb1 67.18(12) . . ?
C26 C21 Nb1 127.11(15) . . ?
C21 C22 C23 108.2(2) . . ?
C21 C22 Nb1 75.09(13) . . ?
C23 C22 Nb1 67.11(12) . . ?
C21 C22 H22 125.9 . . ?
C23 C22 H22 125.9 . . ?
Nb1 C22 H22 123.5 . . ?
C24 C23 C22 107.7(2) . . ?
C24 C23 Nb1 72.22(13) . . ?
C22 C23 Nb1 79.87(13) . . ?
C24 C23 H23 126.1 . . ?
C22 C23 H23 126.1 . . ?
Nb1 C23 H23 114.1 . . ?
C25 C24 C23 107.9(2) . . ?
C25 C24 Nb1 74.50(13) . . ?
C23 C24 Nb1 73.72(13) . . ?
C25 C24 H24 126.1 . . ?
C23 C24 H24 126.1 . . ?
Nb1 C24 H24 117.7 . . ?
C24 C25 C21 108.1(2) . . ?
C24 C25 Nb1 71.78(13) . . ?
C21 C25 Nb1 79.93(13) . . ?
C24 C25 H25 125.9 . . ?
C21 C25 H25 125.9 . . ?
Nb1 C25 H25 114.5 . . ?
C21 C26 C34 110.5(2) . . ?
C21 C26 C27 111.6(2) . . ?
C34 C26 C27 114.29(19) . . ?
C21 C26 H26 106.7 . . ?
C34 C26 H26 106.7 . . ?
C27 C26 H26 106.7 . . ?
C28 C27 C32 117.5(2) . . ?
C28 C27 C26 122.6(2) . . ?
C32 C27 C26 119.9(2) . . ?
C27 C28 C29 121.0(2) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C30 C29 C28 121.4(3) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C31 C30 C29 117.3(3) . . ?
C31 C30 C33 121.3(3) . . ?
C29 C30 C33 121.3(3) . . ?
C30 C31 C32 122.1(3) . . ?
C30 C31 H31 118.9 . . ?
C32 C31 H31 118.9 . . ?
C31 C32 C27 120.6(3) . . ?
C31 C32 H32 119.7 . . ?
C27 C32 H32 119.7 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C34 C35 118.0(2) . . ?
C39 C34 C26 120.2(2) . . ?
C35 C34 C26 121.7(2) . . ?
C36 C35 C34 120.6(2) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C37 121.8(2) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
C36 C37 C38 117.1(3) . . ?
C36 C37 C40 121.5(2) . . ?
C38 C37 C40 121.3(3) . . ?
C39 C38 C37 121.5(3) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C38 C39 C34 120.9(2) . . ?
C38 C39 H39 119.5 . . ?
C34 C39 H39 119.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N1 C41 C42 120.1(2) . . ?
N1 C41 C46 120.1(2) . . ?
C42 C41 C46 119.7(2) . . ?
C43 C42 C41 119.3(2) . . ?
C43 C42 C47 120.3(2) . . ?
C41 C42 C47 120.4(2) . . ?
C44 C43 C42 121.4(2) . . ?
C44 C43 H43 119.3 . . ?
C42 C43 H43 119.3 . . ?
C43 C44 C45 119.2(2) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 H44 120.4 . . ?
C44 C45 C46 121.8(2) . . ?
C44 C45 H45 119.1 . . ?
C46 C45 H45 119.1 . . ?
C45 C46 C41 118.6(2) . . ?
C45 C46 C48 120.3(2) . . ?
C41 C46 C48 121.1(2) . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C49 111.6(16) . . ?
C51 C50 H50A 109.3 . . ?
C49 C50 H50A 109.3 . . ?
C51 C50 H50B 109.3 . . ?
C49 C50 H50B 109.3 . . ?
H50A C50 H50B 108.0 . . ?
C50 C51 C52 115.7(10) . . ?
C50 C51 H51A 108.3 . . ?
C52 C51 H51A 108.3 . . ?
C50 C51 H51B 108.3 . . ?
C52 C51 H51B 108.3 . . ?
H51A C51 H51B 107.4 . . ?
C53 C52 C51 114.0(9) . . ?
C53 C52 H52A 108.7 . . ?
C51 C52 H52A 108.7 . . ?
C53 C52 H52B 108.7 . . ?
C51 C52 H52B 108.7 . . ?
H52A C52 H52B 107.6 . . ?
C52 C53 C54 111.7(11) . . ?
C52 C53 H53A 109.3 . . ?
C54 C53 H53A 109.3 . . ?
C52 C53 H53B 109.3 . . ?
C54 C53 H53B 109.3 . . ?
H53A C53 H53B 107.9 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 C55 117(2) . . ?
C57 C56 H56A 108.0 . . ?
C55 C56 H56A 108.0 . . ?
C57 C56 H56B 108.0 . . ?
C55 C56 H56B 108.0 . . ?
H56A C56 H56B 107.3 . . ?
C56 C57 C57 119(2) . 5_765 ?
C56 C57 H57A 107.6 . . ?
C57 C57 H57A 107.6 5_765 . ?
C56 C57 H57B 107.6 . . ?
C57 C57 H57B 107.6 5_765 . ?
H57A C57 H57B 107.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C24 Nb1 N1 C41 2.5(5) . . . . ?
C3 Nb1 N1 C41 108.0(5) . . . . ?
C23 Nb1 N1 C41 24.9(5) . . . . ?
C25 Nb1 N1 C41 -29.7(5) . . . . ?
Cl1 Nb1 N1 C41 -114.9(5) . . . . ?
C4 Nb1 N1 C41 115.0(5) . . . . ?
C2 Nb1 N1 C41 136.4(5) . . . . ?
C5 Nb1 N1 C41 158.9(5) . . . . ?
C1 Nb1 N1 C41 163.3(5) . . . . ?
C22 Nb1 N1 C41 5.6(6) . . . . ?
C21 Nb1 N1 C41 -32.1(6) . . . . ?
C5 C1 C2 C3 3.0(3) . . . . ?
C6 C1 C2 C3 177.1(2) . . . . ?
Nb1 C1 C2 C3 -61.91(16) . . . . ?
C5 C1 C2 Nb1 64.87(16) . . . . ?
C6 C1 C2 Nb1 -121.0(2) . . . . ?
C1 C2 C3 C4 -5.7(3) . . . . ?
Nb1 C2 C3 C4 -72.13(16) . . . . ?
C1 C2 C3 Nb1 66.47(17) . . . . ?
C2 C3 C4 C5 6.2(3) . . . . ?
Nb1 C3 C4 C5 -66.14(17) . . . . ?
C2 C3 C4 Nb1 72.31(16) . . . . ?
C3 C4 C5 C1 -4.4(3) . . . . ?
Nb1 C4 C5 C1 -66.51(16) . . . . ?
C3 C4 C5 Nb1 62.16(16) . . . . ?
C2 C1 C5 C4 0.9(3) . . . . ?
C6 C1 C5 C4 -173.6(2) . . . . ?
Nb1 C1 C5 C4 65.39(16) . . . . ?
C2 C1 C5 Nb1 -64.51(16) . . . . ?
C6 C1 C5 Nb1 121.0(2) . . . . ?
C2 C1 C6 C7 -114.1(3) . . . . ?
C5 C1 C6 C7 59.1(3) . . . . ?
Nb1 C1 C6 C7 151.18(15) . . . . ?
C2 C1 C6 C14 12.2(3) . . . . ?
C5 C1 C6 C14 -174.5(2) . . . . ?
Nb1 C1 C6 C14 -82.5(2) . . . . ?
C1 C6 C7 C8 30.3(3) . . . . ?
C14 C6 C7 C8 -96.9(2) . . . . ?
C1 C6 C7 C12 -153.5(2) . . . . ?
C14 C6 C7 C12 79.3(3) . . . . ?
C12 C7 C8 C9 -0.2(3) . . . . ?
C6 C7 C8 C9 176.0(2) . . . . ?
C7 C8 C9 C10 -0.4(4) . . . . ?
C8 C9 C10 C11 1.3(4) . . . . ?
C8 C9 C10 C13 -177.9(2) . . . . ?
C9 C10 C11 C12 -1.5(4) . . . . ?
C13 C10 C11 C12 177.7(2) . . . . ?
C10 C11 C12 C7 0.9(4) . . . . ?
C8 C7 C12 C11 0.0(3) . . . . ?
C6 C7 C12 C11 -176.4(2) . . . . ?
C1 C6 C14 C19 87.1(3) . . . . ?
C7 C6 C14 C19 -146.4(2) . . . . ?
C1 C6 C14 C15 -95.1(3) . . . . ?
C7 C6 C14 C15 31.4(3) . . . . ?
C19 C14 C15 C16 2.3(4) . . . . ?
C6 C14 C15 C16 -175.5(2) . . . . ?
C14 C15 C16 C17 0.0(4) . . . . ?
C15 C16 C17 C18 -2.4(4) . . . . ?
C15 C16 C17 C20 175.2(2) . . . . ?
C16 C17 C18 C19 2.6(4) . . . . ?
C20 C17 C18 C19 -175.0(2) . . . . ?
C15 C14 C19 C18 -2.2(4) . . . . ?
C6 C14 C19 C18 175.8(2) . . . . ?
C17 C18 C19 C14 -0.3(4) . . . . ?
C25 C21 C22 C23 -0.4(3) . . . . ?
C26 C21 C22 C23 176.2(2) . . . . ?
Nb1 C21 C22 C23 -59.23(15) . . . . ?
C25 C21 C22 Nb1 58.88(15) . . . . ?
C26 C21 C22 Nb1 -124.5(2) . . . . ?
C21 C22 C23 C24 -3.2(3) . . . . ?
Nb1 C22 C23 C24 -67.49(16) . . . . ?
C21 C22 C23 Nb1 64.33(16) . . . . ?
C22 C23 C24 C25 5.5(3) . . . . ?
Nb1 C23 C24 C25 -67.26(16) . . . . ?
C22 C23 C24 Nb1 72.76(16) . . . . ?
C23 C24 C25 C21 -5.7(3) . . . . ?
Nb1 C24 C25 C21 -72.47(16) . . . . ?
C23 C24 C25 Nb1 66.74(16) . . . . ?
C22 C21 C25 C24 3.8(3) . . . . ?
C26 C21 C25 C24 -172.8(2) . . . . ?
Nb1 C21 C25 C24 66.91(16) . . . . ?
C22 C21 C25 Nb1 -63.14(16) . . . . ?
C26 C21 C25 Nb1 120.2(2) . . . . ?
C22 C21 C26 C34 -4.5(3) . . . . ?
C25 C21 C26 C34 171.5(2) . . . . ?
Nb1 C21 C26 C34 -101.6(2) . . . . ?
C22 C21 C26 C27 -132.8(2) . . . . ?
C25 C21 C26 C27 43.2(3) . . . . ?
Nb1 C21 C26 C27 130.04(19) . . . . ?
C21 C26 C27 C28 35.6(3) . . . . ?
C34 C26 C27 C28 -90.7(3) . . . . ?
C21 C26 C27 C32 -143.2(2) . . . . ?
C34 C26 C27 C32 90.5(3) . . . . ?
C32 C27 C28 C29 2.8(4) . . . . ?
C26 C27 C28 C29 -176.1(2) . . . . ?
C27 C28 C29 C30 -0.6(4) . . . . ?
C28 C29 C30 C31 -2.0(4) . . . . ?
C28 C29 C30 C33 175.4(3) . . . . ?
C29 C30 C31 C32 2.4(4) . . . . ?
C33 C30 C31 C32 -174.9(3) . . . . ?
C30 C31 C32 C27 -0.2(4) . . . . ?
C28 C27 C32 C31 -2.4(4) . . . . ?
C26 C27 C32 C31 176.5(2) . . . . ?
C21 C26 C34 C39 89.6(3) . . . . ?
C27 C26 C34 C39 -143.5(2) . . . . ?
C21 C26 C34 C35 -86.9(3) . . . . ?
C27 C26 C34 C35 39.9(3) . . . . ?
C39 C34 C35 C36 1.0(4) . . . . ?
C26 C34 C35 C36 177.6(2) . . . . ?
C34 C35 C36 C37 0.0(4) . . . . ?
C35 C36 C37 C38 -1.2(4) . . . . ?
C35 C36 C37 C40 177.9(2) . . . . ?
C36 C37 C38 C39 1.5(4) . . . . ?
C40 C37 C38 C39 -177.6(2) . . . . ?
C37 C38 C39 C34 -0.5(4) . . . . ?
C35 C34 C39 C38 -0.7(4) . . . . ?
C26 C34 C39 C38 -177.4(2) . . . . ?
Nb1 N1 C41 C42 102.2(5) . . . . ?
Nb1 N1 C41 C46 -75.7(6) . . . . ?
N1 C41 C42 C43 -177.6(2) . . . . ?
C46 C41 C42 C43 0.3(3) . . . . ?
N1 C41 C42 C47 2.4(3) . . . . ?
C46 C41 C42 C47 -179.7(2) . . . . ?
C41 C42 C43 C44 0.2(4) . . . . ?
C47 C42 C43 C44 -179.8(2) . . . . ?
C42 C43 C44 C45 -0.7(4) . . . . ?
C43 C44 C45 C46 0.8(4) . . . . ?
C44 C45 C46 C41 -0.2(4) . . . . ?
C44 C45 C46 C48 179.8(2) . . . . ?
N1 C41 C46 C45 177.6(2) . . . . ?
C42 C41 C46 C45 -0.3(3) . . . . ?
N1 C41 C46 C48 -2.5(3) . . . . ?
C42 C41 C46 C48 179.6(2) . . . . ?
C49 C50 C51 C52 171(2) . . . . ?
C50 C51 C52 C53 59.7(14) . . . . ?
C51 C52 C53 C54 176.4(12) . . . . ?
C55 C56 C57 C57 -179(3) . . . 5_765 ?

_refine_diff_density_max         0.462
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.072


