#------------------------------------------------------------------------------
#$Date: 2022-07-27 01:54:40 +0300 (Wed, 27 Jul 2022) $
#$Revision: 276949 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/08/7710804.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7710804
loop_
_publ_author_name
'de Graaff, Simon'
'Schwitalla, Kevin'
'Haaker, Carolin Viola'
'Bengen, Nina'
'Schmidtmann, Marc'
'Beckhaus, Ruediger'
_publ_section_title
;
 A Niobium Pentafulvene Ethylene Complex: Synthesis, Properties and
 Reaction Pathways
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02063G
_journal_year                    2022
_chemical_formula_structural     'NbCl(C20H19)2(C8H9N) *0.5C6H14'
_chemical_formula_sum            'C51 H54 Cl N Nb'
_chemical_formula_weight         809.31
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-06-21 deposited with the CCDC.	2022-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.5460(4)
_cell_length_b                   22.2303(7)
_cell_length_c                   25.7237(9)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.51
_cell_measurement_theta_min      2.30
_cell_volume                     8318.1(5)
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Photon III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0986
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            247663
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.699
_diffrn_reflns_theta_min         1.583
_diffrn_source                   'I\mS microfocus'
_exptl_absorpt_coefficient_mu    0.389
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_description       rod
_exptl_crystal_F_000             3400
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         10738
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0200P)²+14.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0911
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9076
_reflns_number_total             10738
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02063g2.cif
_cod_data_source_block           6
_cod_database_code               7710804
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.955
_shelx_estimated_absorpt_t_max   0.992
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'
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
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'
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_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_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 ?
