#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:35:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179852 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/48/7014864.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_7014864
loop_
_publ_author_name
'Zhang, Furen'
'Song, Haibin'
'Zi, Guofu'
_publ_section_title
;
 Synthesis and catalytic activity of group 5 metal amides with chiral
 biaryldiamine-based ligands.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1547
_journal_page_last               1566
_journal_paper_doi               10.1039/c0dt01229g
_journal_volume                  40
_journal_year                    2011
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C46 H60 N5 Nb O2'
_chemical_formula_sum            'C46 H60 N5 Nb O2'
_chemical_formula_weight         807.90
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.011(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.934(2)
_cell_length_b                   14.079(3)
_cell_length_c                   13.534(2)
_cell_measurement_reflns_used    2763
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      72.00
_cell_measurement_theta_min      27.70
_cell_volume                     2122.8(7)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku Saturn944 CCD camera'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21782
_diffrn_reflns_theta_full        72.09
_diffrn_reflns_theta_max         72.09
_diffrn_reflns_theta_min         3.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.633
_exptl_absorpt_correction_T_max  0.6210
_exptl_absorpt_correction_T_min  0.5950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.865
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.001(11)
_refine_ls_extinction_coef       0.0022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         6900
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0666P)²+0.7288P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1236
_reflns_number_gt                6542
_reflns_number_total             6900
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01229G.TXT
_cod_data_source_block           compound15
_cod_original_cell_volume        2122.8(6)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7014864
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nb1 Nb 1.13703(2) 0.98421(3) 0.40776(2) 0.02405(12) Uani 1 1 d . . .
N1 N 0.9919(3) 1.0410(3) 0.2564(3) 0.0246(8) Uani 1 1 d . . .
N2 N 0.9547(3) 0.7827(3) 0.1792(3) 0.0250(8) Uani 1 1 d . . .
N3 N 1.2054(3) 1.1151(3) 0.4551(3) 0.0298(9) Uani 1 1 d . . .
N4 N 1.1580(3) 0.9375(3) 0.5507(3) 0.0322(9) Uani 1 1 d . . .
N5 N 1.2834(3) 0.9515(3) 0.3761(3) 0.0337(9) Uani 1 1 d . . .
O1 O 0.9657(3) 1.0390(3) 0.4079(2) 0.0274(7) Uani 1 1 d . . .
O2 O 1.0479(3) 0.8608(2) 0.3387(2) 0.0278(7) Uani 1 1 d . . .
C1 C 0.8865(3) 0.9680(3) 0.0788(3) 0.0229(10) Uani 1 1 d . . .
C2 C 0.9675(4) 1.0354(3) 0.1459(3) 0.0223(9) Uani 1 1 d . . .
C3 C 1.0373(4) 1.0896(4) 0.1056(4) 0.0305(10) Uani 1 1 d . . .
H3 H 1.0910 1.1344 0.1509 0.037 Uiso 1 1 calc R . .
C4 C 1.0330(5) 1.0818(4) 0.0030(4) 0.0330(11) Uani 1 1 d . . .
H4 H 1.0806 1.1218 -0.0226 0.040 Uiso 1 1 calc R . .
C5 C 0.9562(4) 1.0128(3) -0.0637(3) 0.0295(10) Uani 1 1 d . . .
C6 C 0.8854(4) 0.9566(3) -0.0264(3) 0.0253(10) Uani 1 1 d . . .
C7 C 0.8090(4) 0.8799(4) -0.0939(4) 0.0317(10) Uani 1 1 d . . .
H7A H 0.7242 0.9010 -0.1202 0.038 Uiso 1 1 calc R . .
H7B H 0.8150 0.8226 -0.0498 0.038 Uiso 1 1 calc R . .
C8 C 0.8444(5) 0.8533(4) -0.1889(4) 0.0402(12) Uani 1 1 d . . .
H8A H 0.9218 0.8188 -0.1641 0.048 Uiso 1 1 calc R . .
H8B H 0.7826 0.8112 -0.2375 0.048 Uiso 1 1 calc R . .
C9 C 0.8557(6) 0.9423(5) -0.2463(4) 0.0476(14) Uani 1 1 d . . .
H9A H 0.8711 0.9253 -0.3113 0.057 Uiso 1 1 calc R . .
H9B H 0.7797 0.9787 -0.2674 0.057 Uiso 1 1 calc R . .
C10 C 0.9566(5) 1.0019(4) -0.1758(3) 0.0381(13) Uani 1 1 d . . .
H10A H 0.9518 1.0657 -0.2078 0.046 Uiso 1 1 calc R . .
H10B H 1.0337 0.9729 -0.1719 0.046 Uiso 1 1 calc R . .
C11 C 0.8024(4) 0.9095(4) 0.1113(3) 0.0246(9) Uani 1 1 d . . .
C12 C 0.8398(4) 0.8223(4) 0.1633(3) 0.0272(10) Uani 1 1 d . . .
C13 C 0.7561(6) 0.7649(4) 0.1867(4) 0.0384(13) Uani 1 1 d . . .
H13 H 0.7815 0.7066 0.2232 0.046 Uiso 1 1 calc R . .
C14 C 0.6368(5) 0.7924(4) 0.1569(4) 0.0399(12) Uani 1 1 d . A .
H14 H 0.5820 0.7534 0.1749 0.048 Uiso 1 1 calc R . .
C15 C 0.5963(4) 0.8761(4) 0.1013(4) 0.0362(12) Uani 1 1 d D . .
C16 C 0.6790(4) 0.9357(3) 0.0776(3) 0.0308(10) Uani 1 1 d D A .
C17 C 0.6247(10) 1.0214(14) 0.010(3) 0.033(2) Uani 0.532(6) 1 d PD A 1
H17A H 0.6649 1.0315 -0.0415 0.040 Uiso 0.532(6) 1 calc PR A 1
H17B H 0.6389 1.0783 0.0559 0.040 Uiso 0.532(6) 1 calc PR A 1
C18 C 0.4887(8) 1.0092(8) -0.0497(7) 0.0395(18) Uani 0.532(6) 1 d PDU A 1
H18A H 0.4554 1.0692 -0.0868 0.047 Uiso 0.532(6) 1 calc PR A 1
H18B H 0.4755 0.9590 -0.1039 0.047 Uiso 0.532(6) 1 calc PR A 1
C19 C 0.4213(7) 0.9829(9) 0.0231(7) 0.0411(16) Uani 0.532(6) 1 d PDU A 1
H19A H 0.3339 0.9827 -0.0178 0.049 Uiso 0.532(6) 1 calc PR A 1
H19B H 0.4375 1.0312 0.0798 0.049 Uiso 0.532(6) 1 calc PR A 1
C20 C 0.4602(7) 0.8843(8) 0.0731(11) 0.031(2) Uani 0.532(6) 1 d PDU A 1
H20A H 0.4399 0.8774 0.1376 0.037 Uiso 0.532(6) 1 calc PR A 1
H20B H 0.4182 0.8338 0.0225 0.037 Uiso 0.532(6) 1 calc PR A 1
C17' C 0.6464(13) 1.0286(16) 0.018(3) 0.033(2) Uani 0.468(6) 1 d PD A 2
H17C H 0.6572 1.0210 -0.0504 0.040 Uiso 0.468(6) 1 calc PR A 2
H17D H 0.7045 1.0773 0.0591 0.040 Uiso 0.468(6) 1 calc PR A 2
C18' C 0.5189(9) 1.0672(8) -0.0036(9) 0.0395(18) Uani 0.468(6) 1 d PDU A 2
H18C H 0.5153 1.0991 0.0604 0.047 Uiso 0.468(6) 1 calc PR A 2
H18D H 0.4978 1.1142 -0.0618 0.047 Uiso 0.468(6) 1 calc PR A 2
C19' C 0.4301(8) 0.9840(9) -0.0342(8) 0.0411(16) Uani 0.468(6) 1 d PDU A 2
H19C H 0.3475 1.0069 -0.0478 0.049 Uiso 0.468(6) 1 calc PR A 2
H19D H 0.4320 0.9527 -0.0991 0.049 Uiso 0.468(6) 1 calc PR A 2
C20' C 0.4687(8) 0.9144(10) 0.0587(12) 0.031(2) Uani 0.468(6) 1 d PDU A 2
H20C H 0.4538 0.9457 0.1183 0.037 Uiso 0.468(6) 1 calc PR A 2
H20D H 0.4140 0.8591 0.0378 0.037 Uiso 0.468(6) 1 calc PR A 2
C21 C 0.9213(4) 1.0588(3) 0.3076(3) 0.0229(9) Uani 1 1 d . . .
C22 C 0.7983(4) 1.1002(3) 0.2707(3) 0.0255(9) Uani 1 1 d . . .
C23 C 0.7074(4) 1.0579(4) 0.3026(4) 0.0303(10) Uani 1 1 d . . .
C24 C 0.5996(4) 1.1042(4) 0.2809(4) 0.0394(12) Uani 1 1 d . . .
H24 H 0.5387 1.0751 0.3003 0.047 Uiso 1 1 calc R . .
C25 C 0.5775(6) 1.1923(5) 0.2314(6) 0.0531(15) Uani 1 1 d . . .
C26 C 0.6666(5) 1.2336(5) 0.2016(4) 0.0443(13) Uani 1 1 d . . .
H26 H 0.6518 1.2937 0.1674 0.053 Uiso 1 1 calc R . .
C27 C 0.7750(4) 1.1902(4) 0.2201(4) 0.0275(10) Uani 1 1 d . . .
C28 C 0.7271(4) 0.9625(4) 0.3581(4) 0.0335(12) Uani 1 1 d . . .
H28A H 0.7738 0.9714 0.4335 0.050 Uiso 1 1 calc R . .
H28B H 0.7709 0.9205 0.3269 0.050 Uiso 1 1 calc R . .
H28C H 0.6493 0.9341 0.3497 0.050 Uiso 1 1 calc R . .
C29 C 0.4564(7) 1.2426(7) 0.2100(9) 0.090(3) Uani 1 1 d . . .
H29A H 0.4702 1.3105 0.2255 0.135 Uiso 1 1 calc R . .
H29B H 0.4165 1.2151 0.2553 0.135 Uiso 1 1 calc R . .
H29C H 0.4053 1.2342 0.1355 0.135 Uiso 1 1 calc R . .
C30 C 0.8683(5) 1.2404(4) 0.1885(4) 0.0331(10) Uani 1 1 d . . .
H30A H 0.8697 1.2132 0.1222 0.050 Uiso 1 1 calc R . .
H30B H 0.9473 1.2324 0.2442 0.050 Uiso 1 1 calc R . .
H30C H 0.8488 1.3081 0.1784 0.050 Uiso 1 1 calc R . .
C31 C 1.0464(4) 0.8032(3) 0.2611(3) 0.0277(9) Uani 1 1 d . . .
C32 C 1.1603(4) 0.7517(3) 0.2711(3) 0.0257(9) Uani 1 1 d . . .
C33 C 1.2031(4) 0.7517(4) 0.1868(3) 0.0295(10) Uani 1 1 d . . .
C34 C 1.3074(4) 0.6992(4) 0.1976(4) 0.0339(11) Uani 1 1 d . . .
H34 H 1.3370 0.6997 0.1411 0.041 Uiso 1 1 calc R . .
C35 C 1.3680(4) 0.6470(4) 0.2876(4) 0.0351(11) Uani 1 1 d . . .
C36 C 1.3243(5) 0.6484(4) 0.3699(4) 0.0371(11) Uani 1 1 d . . .
H36 H 1.3654 0.6133 0.4325 0.044 Uiso 1 1 calc R . .
C37 C 1.2224(4) 0.6995(4) 0.3635(3) 0.0307(10) Uani 1 1 d . . .
C38 C 1.1419(4) 0.8055(4) 0.0851(3) 0.0339(11) Uani 1 1 d . . .
H38A H 1.0766 0.7668 0.0373 0.051 Uiso 1 1 calc R . .
H38B H 1.2002 0.8194 0.0513 0.051 Uiso 1 1 calc R . .
H38C H 1.1091 0.8651 0.1006 0.051 Uiso 1 1 calc R . .
C39 C 1.4748(5) 0.5882(6) 0.2955(5) 0.0530(17) Uani 1 1 d . . .
H39A H 1.4492 0.5329 0.2488 0.079 Uiso 1 1 calc R . .
H39B H 1.5144 0.5668 0.3687 0.079 Uiso 1 1 calc R . .
H39C H 1.5311 0.6263 0.2743 0.079 Uiso 1 1 calc R . .
C40 C 1.1772(5) 0.6926(4) 0.4539(4) 0.0426(13) Uani 1 1 d . . .
H40A H 1.2055 0.6332 0.4925 0.064 Uiso 1 1 calc R . .
H40B H 1.0892 0.6936 0.4261 0.064 Uiso 1 1 calc R . .
H40C H 1.2075 0.7465 0.5019 0.064 Uiso 1 1 calc R . .
C41 C 1.1471(6) 1.1860(6) 0.4996(7) 0.071(2) Uani 1 1 d . . .
H41A H 1.2043 1.2086 0.5674 0.106 Uiso 1 1 calc R . .
H41B H 1.0778 1.1572 0.5107 0.106 Uiso 1 1 calc R . .
H41C H 1.1204 1.2395 0.4505 0.106 Uiso 1 1 calc R . .
C42 C 1.3056(5) 1.1613(4) 0.4381(4) 0.0412(12) Uani 1 1 d . . .
H42A H 1.2752 1.2078 0.3807 0.062 Uiso 1 1 calc R . .
H42B H 1.3541 1.1137 0.4189 0.062 Uiso 1 1 calc R . .
H42C H 1.3552 1.1938 0.5031 0.062 Uiso 1 1 calc R . .
C43 C 1.0677(5) 0.8770(4) 0.5660(4) 0.0361(11) Uani 1 1 d . . .
H43A H 1.1068 0.8242 0.6130 0.054 Uiso 1 1 calc R . .
H43B H 1.0152 0.8518 0.4976 0.054 Uiso 1 1 calc R . .
H43C H 1.0198 0.9139 0.5980 0.054 Uiso 1 1 calc R . .
C44 C 1.2333(5) 0.9795(7) 0.6505(3) 0.0555(16) Uani 1 1 d . . .
H44A H 1.1825 1.0099 0.6844 0.083 Uiso 1 1 calc R . .
H44B H 1.2863 1.0270 0.6374 0.083 Uiso 1 1 calc R . .
H44C H 1.2818 0.9298 0.6970 0.083 Uiso 1 1 calc R . .
C45 C 1.2957(4) 0.9698(5) 0.2744(4) 0.0430(15) Uani 1 1 d . . .
H45A H 1.3500 1.0236 0.2813 0.064 Uiso 1 1 calc R . .
H45B H 1.2168 0.9847 0.2214 0.064 Uiso 1 1 calc R . .
H45C H 1.3284 0.9133 0.2522 0.064 Uiso 1 1 calc R . .
C46 C 1.3910(4) 0.9122(5) 0.4524(4) 0.0441(13) Uani 1 1 d . . .
H46A H 1.4118 0.8533 0.4244 0.066 Uiso 1 1 calc R . .
H46B H 1.3775 0.8985 0.5183 0.066 Uiso 1 1 calc R . .
H46C H 1.4568 0.9579 0.4665 0.066 Uiso 1 1 calc R . .
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'
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'
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
N4 Nb1 N5 108.70(17) . . ?
N4 Nb1 N3 95.62(17) . . ?
N5 Nb1 N3 89.62(16) . . ?
N4 Nb1 O2 91.55(15) . . ?
N5 Nb1 O2 93.29(15) . . ?
N3 Nb1 O2 170.97(14) . . ?
N4 Nb1 O1 84.62(14) . . ?
N5 Nb1 O1 166.54(15) . . ?
N3 Nb1 O1 87.10(15) . . ?
O2 Nb1 O1 88.11(13) . . ?
N4 Nb1 N1 141.21(14) . . ?
N5 Nb1 N1 109.06(14) . . ?
N3 Nb1 N1 93.16(15) . . ?
O2 Nb1 N1 77.81(13) . . ?
O1 Nb1 N1 58.16(11) . . ?
N4 Nb1 C21 113.00(15) . . ?
N5 Nb1 C21 138.08(14) . . ?
N3 Nb1 C21 90.49(15) . . ?
O2 Nb1 C21 81.64(13) . . ?
O1 Nb1 C21 29.06(11) . . ?
N1 Nb1 C21 29.11(12) . . ?
C21 N1 C2 130.5(4) . . ?
C21 N1 Nb1 90.9(3) . . ?
C2 N1 Nb1 136.3(3) . . ?
C31 N2 C12 121.3(4) . . ?
C42 N3 C41 107.4(5) . . ?
C42 N3 Nb1 128.3(3) . . ?
C41 N3 Nb1 123.7(3) . . ?
C43 N4 C44 110.5(4) . . ?
C43 N4 Nb1 119.9(3) . . ?
C44 N4 Nb1 126.5(4) . . ?
C46 N5 C45 112.3(4) . . ?
C46 N5 Nb1 124.0(3) . . ?
C45 N5 Nb1 123.6(3) . . ?
C21 O1 Nb1 96.1(2) . . ?
C31 O2 Nb1 136.9(3) . . ?
C2 C1 C6 118.2(4) . . ?
C2 C1 C11 123.9(3) . . ?
C6 C1 C11 117.9(4) . . ?
C3 C2 N1 117.5(4) . . ?
C3 C2 C1 119.0(4) . . ?
N1 C2 C1 123.0(4) . . ?
C4 C3 C2 123.1(5) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
C3 C4 C5 118.7(4) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C6 C5 C4 120.1(4) . . ?
C6 C5 C10 121.8(4) . . ?
C4 C5 C10 118.1(4) . . ?
C5 C6 C1 120.8(4) . . ?
C5 C6 C7 120.7(4) . . ?
C1 C6 C7 118.4(4) . . ?
C6 C7 C8 113.3(4) . . ?
C6 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C9 C8 C7 109.4(4) . . ?
C9 C8 H8A 109.8 . . ?
C7 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
C10 C9 C8 109.7(4) . . ?
C10 C9 H9A 109.7 . . ?
C8 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C9 C10 C5 113.7(4) . . ?
C9 C10 H10A 108.8 . . ?
C5 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
C5 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C12 C11 C16 119.5(4) . . ?
C12 C11 C1 120.4(4) . . ?
C16 C11 C1 119.6(4) . . ?
C11 C12 C13 119.4(5) . . ?
C11 C12 N2 122.2(4) . . ?
C13 C12 N2 117.7(5) . . ?
C14 C13 C12 120.8(6) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 C13 121.0(5) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 119.4(4) . . ?
C14 C15 C20' 127.8(6) . . ?
C16 C15 C20' 112.9(6) . . ?
C14 C15 C20 109.2(6) . . ?
C16 C15 C20 131.4(6) . . ?
C20' C15 C20 18.5(6) . . ?
C15 C16 C11 119.9(4) . . ?
C15 C16 C17' 124.4(7) . . ?
C11 C16 C17' 115.7(7) . . ?
C15 C16 C17 115.2(6) . . ?
C11 C16 C17 124.7(7) . . ?
C17' C16 C17 10.0(13) . . ?
C16 C17 C18 111.8(9) . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
C19 C18 C17 112.8(12) . . ?
C19 C18 H18A 109.0 . . ?
C17 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
C17 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C18 C19 C20 110.9(8) . . ?
C18 C19 H19A 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.0 . . ?
C15 C20 C19 107.6(6) . . ?
C15 C20 H20A 110.2 . . ?
C19 C20 H20A 110.2 . . ?
C15 C20 H20B 110.2 . . ?
C19 C20 H20B 110.2 . . ?
H20A C20 H20B 108.5 . . ?
C16 C17' C18' 117.2(12) . . ?
C16 C17' H17C 108.0 . . ?
C18' C17' H17C 108.0 . . ?
C16 C17' H17D 108.0 . . ?
C18' C17' H17D 108.0 . . ?
H17C C17' H17D 107.2 . . ?
C19' C18' C17' 108.8(12) . . ?
C19' C18' H18C 109.9 . . ?
C17' C18' H18C 109.9 . . ?
C19' C18' H18D 109.9 . . ?
C17' C18' H18D 109.9 . . ?
H18C C18' H18D 108.3 . . ?
C20' C19' C18' 107.0(9) . . ?
C20' C19' H19C 110.3 . . ?
C18' C19' H19C 110.3 . . ?
C20' C19' H19D 110.3 . . ?
C18' C19' H19D 110.3 . . ?
H19C C19' H19D 108.6 . . ?
C15 C20' C19' 120.3(9) . . ?
C15 C20' H20C 107.3 . . ?
C19' C20' H20C 107.3 . . ?
C15 C20' H20D 107.3 . . ?
C19' C20' H20D 107.3 . . ?
H20C C20' H20D 106.9 . . ?
N1 C21 O1 114.8(4) . . ?
N1 C21 C22 130.4(4) . . ?
O1 C21 C22 114.7(3) . . ?
N1 C21 Nb1 59.9(2) . . ?
O1 C21 Nb1 54.9(2) . . ?
C22 C21 Nb1 169.6(3) . . ?
C27 C22 C23 118.5(4) . . ?
C27 C22 C21 120.7(4) . . ?
C23 C22 C21 119.9(4) . . ?
C24 C23 C22 119.3(5) . . ?
C24 C23 C28 119.5(4) . . ?
C22 C23 C28 121.2(4) . . ?
C23 C24 C25 121.8(5) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C24 C25 C26 118.7(5) . . ?
C24 C25 C29 120.3(6) . . ?
C26 C25 C29 121.0(6) . . ?
C27 C26 C25 122.0(6) . . ?
C27 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C26 C27 C22 119.7(5) . . ?
C26 C27 C30 119.0(5) . . ?
C22 C27 C30 121.3(4) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N2 C31 O2 126.1(4) . . ?
N2 C31 C32 115.7(4) . . ?
O2 C31 C32 118.0(4) . . ?
C33 C32 C37 119.3(4) . . ?
C33 C32 C31 120.4(4) . . ?
C37 C32 C31 120.2(4) . . ?
C32 C33 C34 118.7(4) . . ?
C32 C33 C38 122.8(4) . . ?
C34 C33 C38 118.5(4) . . ?
C35 C34 C33 122.2(4) . . ?
C35 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
C34 C35 C36 118.0(5) . . ?
C34 C35 C39 121.5(5) . . ?
C36 C35 C39 120.5(5) . . ?
C37 C36 C35 121.9(5) . . ?
C37 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C36 C37 C32 119.8(4) . . ?
C36 C37 C40 118.4(4) . . ?
C32 C37 C40 121.8(4) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
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 . . ?
N3 C41 H41A 109.5 . . ?
N3 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N3 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N3 C42 H42A 109.5 . . ?
N3 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N3 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N4 C43 H43A 109.5 . . ?
N4 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N4 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N4 C44 H44A 109.5 . . ?
N4 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N4 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N5 C45 H45A 109.5 . . ?
N5 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N5 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N5 C46 H46A 109.5 . . ?
N5 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N5 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nb1 N4 1.972(4) . ?
Nb1 N5 1.996(4) . ?
Nb1 N3 2.024(4) . ?
Nb1 O2 2.076(3) . ?
Nb1 O1 2.186(3) . ?
Nb1 N1 2.301(3) . ?
Nb1 C21 2.658(4) . ?
N1 C21 1.293(5) . ?
N1 C2 1.419(5) . ?
N2 C31 1.280(6) . ?
N2 C12 1.424(6) . ?
N3 C42 1.451(7) . ?
N3 C41 1.463(7) . ?
N4 C43 1.446(6) . ?
N4 C44 1.453(6) . ?
N5 C46 1.438(7) . ?
N5 C45 1.458(6) . ?
O1 C21 1.298(5) . ?
O2 C31 1.322(6) . ?
C1 C2 1.424(6) . ?
C1 C6 1.428(5) . ?
C1 C11 1.482(6) . ?
C2 C3 1.378(6) . ?
C3 C4 1.376(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.415(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(6) . ?
C5 C10 1.526(6) . ?
C6 C7 1.495(7) . ?
C7 C8 1.538(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.505(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.497(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.406(7) . ?
C11 C16 1.425(6) . ?
C12 C13 1.406(7) . ?
C13 C14 1.389(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.417(7) . ?
C15 C20' 1.522(9) . ?
C15 C20 1.535(8) . ?
C16 C17' 1.511(9) . ?
C16 C17 1.511(9) . ?
C17 C18 1.543(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.524(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.541(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C17' C18' 1.540(10) . ?
C17' H17C 0.9900 . ?
C17' H17D 0.9900 . ?
C18' C19' 1.534(9) . ?
C18' H18C 0.9900 . ?
C18' H18D 0.9900 . ?
C19' C20' 1.529(9) . ?
C19' H19C 0.9900 . ?
C19' H19D 0.9900 . ?
C20' H20C 0.9900 . ?
C20' H20D 0.9900 . ?
C21 C22 1.490(6) . ?
C22 C27 1.419(7) . ?
C22 C23 1.434(6) . ?
C23 C24 1.376(7) . ?
C23 C28 1.515(7) . ?
C24 C25 1.389(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(9) . ?
C25 C29 1.541(9) . ?
C26 C27 1.371(7) . ?
C26 H26 0.9500 . ?
C27 C30 1.505(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.503(6) . ?
C32 C33 1.407(6) . ?
C32 C37 1.409(6) . ?
C33 C34 1.409(7) . ?
C33 C38 1.511(6) . ?
C34 C35 1.384(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(7) . ?
C35 C39 1.491(8) . ?
C36 C37 1.389(7) . ?
C36 H36 0.9500 . ?
C37 C40 1.507(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
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
N4 Nb1 N1 C21 17.7(4) . . . . ?
N5 Nb1 N1 C21 -176.0(3) . . . . ?
N3 Nb1 N1 C21 -85.3(3) . . . . ?
O2 Nb1 N1 C21 94.7(3) . . . . ?
O1 Nb1 N1 C21 -0.7(3) . . . . ?
N4 Nb1 N1 C2 -145.6(4) . . . . ?
N5 Nb1 N1 C2 20.7(4) . . . . ?
N3 Nb1 N1 C2 111.4(4) . . . . ?
O2 Nb1 N1 C2 -68.6(4) . . . . ?
O1 Nb1 N1 C2 -164.0(5) . . . . ?
C21 Nb1 N1 C2 -163.3(6) . . . . ?
N4 Nb1 N3 C42 122.8(4) . . . . ?
N5 Nb1 N3 C42 14.0(4) . . . . ?
O2 Nb1 N3 C42 -94.8(10) . . . . ?
O1 Nb1 N3 C42 -152.9(4) . . . . ?
N1 Nb1 N3 C42 -95.0(4) . . . . ?
C21 Nb1 N3 C42 -124.0(4) . . . . ?
N4 Nb1 N3 C41 -67.4(5) . . . . ?
N5 Nb1 N3 C41 -176.2(5) . . . . ?
O2 Nb1 N3 C41 75.0(11) . . . . ?
O1 Nb1 N3 C41 16.9(5) . . . . ?
N1 Nb1 N3 C41 74.8(5) . . . . ?
C21 Nb1 N3 C41 45.8(5) . . . . ?
N5 Nb1 N4 C43 -126.6(4) . . . . ?
N3 Nb1 N4 C43 141.9(4) . . . . ?
O2 Nb1 N4 C43 -32.6(4) . . . . ?
O1 Nb1 N4 C43 55.3(4) . . . . ?
N1 Nb1 N4 C43 39.7(5) . . . . ?
C21 Nb1 N4 C43 48.9(4) . . . . ?
N5 Nb1 N4 C44 75.2(5) . . . . ?
N3 Nb1 N4 C44 -16.3(5) . . . . ?
O2 Nb1 N4 C44 169.2(5) . . . . ?
O1 Nb1 N4 C44 -102.9(5) . . . . ?
N1 Nb1 N4 C44 -118.5(5) . . . . ?
C21 Nb1 N4 C44 -109.3(5) . . . . ?
N4 Nb1 N5 C46 -7.7(5) . . . . ?
N3 Nb1 N5 C46 88.1(4) . . . . ?
O2 Nb1 N5 C46 -100.4(4) . . . . ?
O1 Nb1 N5 C46 163.9(6) . . . . ?
N1 Nb1 N5 C46 -178.7(4) . . . . ?
C21 Nb1 N5 C46 178.4(4) . . . . ?
N4 Nb1 N5 C45 175.8(4) . . . . ?
N3 Nb1 N5 C45 -88.4(4) . . . . ?
O2 Nb1 N5 C45 83.0(4) . . . . ?
O1 Nb1 N5 C45 -12.6(9) . . . . ?
N1 Nb1 N5 C45 4.8(5) . . . . ?
C21 Nb1 N5 C45 1.9(5) . . . . ?
N4 Nb1 O1 C21 -167.8(3) . . . . ?
N5 Nb1 O1 C21 20.1(8) . . . . ?
N3 Nb1 O1 C21 96.2(3) . . . . ?
O2 Nb1 O1 C21 -76.1(3) . . . . ?
N1 Nb1 O1 C21 0.7(3) . . . . ?
N4 Nb1 O2 C31 -138.9(4) . . . . ?
N5 Nb1 O2 C31 -30.1(4) . . . . ?
N3 Nb1 O2 C31 78.5(10) . . . . ?
O1 Nb1 O2 C31 136.5(4) . . . . ?
N1 Nb1 O2 C31 78.7(4) . . . . ?
C21 Nb1 O2 C31 108.0(4) . . . . ?
C21 N1 C2 C3 127.2(5) . . . . ?
Nb1 N1 C2 C3 -75.0(6) . . . . ?
C21 N1 C2 C1 -61.4(7) . . . . ?
Nb1 N1 C2 C1 96.4(5) . . . . ?
C6 C1 C2 C3 2.8(6) . . . . ?
C11 C1 C2 C3 -176.6(4) . . . . ?
C6 C1 C2 N1 -168.5(4) . . . . ?
C11 C1 C2 N1 12.1(7) . . . . ?
N1 C2 C3 C4 171.7(4) . . . . ?
C1 C2 C3 C4 -0.1(7) . . . . ?
C2 C3 C4 C5 -2.1(8) . . . . ?
C3 C4 C5 C6 1.6(7) . . . . ?
C3 C4 C5 C10 -177.3(4) . . . . ?
C4 C5 C6 C1 1.1(7) . . . . ?
C10 C5 C6 C1 179.9(4) . . . . ?
C4 C5 C6 C7 -176.6(4) . . . . ?
C10 C5 C6 C7 2.2(7) . . . . ?
C2 C1 C6 C5 -3.3(6) . . . . ?
C11 C1 C6 C5 176.1(4) . . . . ?
C2 C1 C6 C7 174.4(4) . . . . ?
C11 C1 C6 C7 -6.1(6) . . . . ?
C5 C6 C7 C8 16.2(6) . . . . ?
C1 C6 C7 C8 -161.5(4) . . . . ?
C6 C7 C8 C9 -49.2(6) . . . . ?
C7 C8 C9 C10 64.5(6) . . . . ?
C8 C9 C10 C5 -46.1(6) . . . . ?
C6 C5 C10 C9 13.0(7) . . . . ?
C4 C5 C10 C9 -168.1(5) . . . . ?
C2 C1 C11 C12 -86.7(5) . . . . ?
C6 C1 C11 C12 93.9(5) . . . . ?
C2 C1 C11 C16 101.5(5) . . . . ?
C6 C1 C11 C16 -77.9(5) . . . . ?
C16 C11 C12 C13 -3.7(6) . . . . ?
C1 C11 C12 C13 -175.5(4) . . . . ?
C16 C11 C12 N2 166.5(4) . . . . ?
C1 C11 C12 N2 -5.3(6) . . . . ?
C31 N2 C12 C11 88.3(5) . . . . ?
C31 N2 C12 C13 -101.3(5) . . . . ?
C11 C12 C13 C14 1.4(7) . . . . ?
N2 C12 C13 C14 -169.2(4) . . . . ?
C12 C13 C14 C15 1.5(8) . . . . ?
C13 C14 C15 C16 -2.0(7) . . . . ?
C13 C14 C15 C20' 177.1(10) . . . . ?
C13 C14 C15 C20 176.2(7) . . . . ?
C14 C15 C16 C11 -0.3(7) . . . . ?
C20' C15 C16 C11 -179.6(8) . . . . ?
C20 C15 C16 C11 -178.1(8) . . . . ?
C14 C15 C16 C17' -180(2) . . . . ?
C20' C15 C16 C17' 1(2) . . . . ?
C20 C15 C16 C17' 3(2) . . . . ?
C14 C15 C16 C17 175.8(16) . . . . ?
C20' C15 C16 C17 -3.4(18) . . . . ?
C20 C15 C16 C17 -2.0(19) . . . . ?
C12 C11 C16 C15 3.2(6) . . . . ?
C1 C11 C16 C15 175.0(4) . . . . ?
C12 C11 C16 C17' -177.5(18) . . . . ?
C1 C11 C16 C17' -5.7(19) . . . . ?
C12 C11 C16 C17 -172.6(18) . . . . ?
C1 C11 C16 C17 -0.7(18) . . . . ?
C15 C16 C17 C18 -19(3) . . . . ?
C11 C16 C17 C18 156.6(12) . . . . ?
C17' C16 C17 C18 -177(19) . . . . ?
C16 C17 C18 C19 53(3) . . . . ?
C17 C18 C19 C20 -65.1(14) . . . . ?
C14 C15 C20 C19 173.6(8) . . . . ?
C16 C15 C20 C19 -8.4(14) . . . . ?
C20' C15 C20 C19 -4(3) . . . . ?
C18 C19 C20 C15 39.6(12) . . . . ?
C15 C16 C17' C18' 9(4) . . . . ?
C11 C16 C17' C18' -170.4(19) . . . . ?
C17 C16 C17' C18' 34(14) . . . . ?
C16 C17' C18' C19' -40(3) . . . . ?
C17' C18' C19' C20' 59.2(18) . . . . ?
C14 C15 C20' C19' -156.2(10) . . . . ?
C16 C15 C20' C19' 23.0(16) . . . . ?
C20 C15 C20' C19' -154(5) . . . . ?
C18' C19' C20' C15 -54.5(17) . . . . ?
C2 N1 C21 O1 166.0(4) . . . . ?
Nb1 N1 C21 O1 1.1(4) . . . . ?
C2 N1 C21 C22 -15.5(8) . . . . ?
Nb1 N1 C21 C22 179.7(5) . . . . ?
C2 N1 C21 Nb1 164.9(5) . . . . ?
Nb1 O1 C21 N1 -1.2(4) . . . . ?
Nb1 O1 C21 C22 -180.0(3) . . . . ?
N4 Nb1 C21 N1 -168.1(3) . . . . ?
N5 Nb1 C21 N1 5.6(4) . . . . ?
N3 Nb1 C21 N1 95.6(3) . . . . ?
O2 Nb1 C21 N1 -79.9(3) . . . . ?
O1 Nb1 C21 N1 178.8(4) . . . . ?
N4 Nb1 C21 O1 13.2(3) . . . . ?
N5 Nb1 C21 O1 -173.1(3) . . . . ?
N3 Nb1 C21 O1 -83.1(3) . . . . ?
O2 Nb1 C21 O1 101.3(3) . . . . ?
N1 Nb1 C21 O1 -178.8(4) . . . . ?
N4 Nb1 C21 C22 13.3(18) . . . . ?
N5 Nb1 C21 C22 -172.9(17) . . . . ?
N3 Nb1 C21 C22 -83.0(18) . . . . ?
O2 Nb1 C21 C22 101.5(18) . . . . ?
O1 Nb1 C21 C22 0.2(17) . . . . ?
N1 Nb1 C21 C22 -178.6(19) . . . . ?
N1 C21 C22 C27 -56.1(7) . . . . ?
O1 C21 C22 C27 122.4(5) . . . . ?
Nb1 C21 C22 C27 122.3(17) . . . . ?
N1 C21 C22 C23 135.0(5) . . . . ?
O1 C21 C22 C23 -46.4(6) . . . . ?
Nb1 C21 C22 C23 -47(2) . . . . ?
C27 C22 C23 C24 1.7(7) . . . . ?
C21 C22 C23 C24 170.8(4) . . . . ?
C27 C22 C23 C28 -179.3(4) . . . . ?
C21 C22 C23 C28 -10.3(6) . . . . ?
C22 C23 C24 C25 -1.8(8) . . . . ?
C28 C23 C24 C25 179.2(5) . . . . ?
C23 C24 C25 C26 1.1(9) . . . . ?
C23 C24 C25 C29 -179.1(7) . . . . ?
C24 C25 C26 C27 -0.3(10) . . . . ?
C29 C25 C26 C27 179.9(7) . . . . ?
C25 C26 C27 C22 0.2(9) . . . . ?
C25 C26 C27 C30 -178.3(5) . . . . ?
C23 C22 C27 C26 -0.9(7) . . . . ?
C21 C22 C27 C26 -169.9(4) . . . . ?
C23 C22 C27 C30 177.5(4) . . . . ?
C21 C22 C27 C30 8.5(6) . . . . ?
C12 N2 C31 O2 0.0(7) . . . . ?
C12 N2 C31 C32 176.4(4) . . . . ?
Nb1 O2 C31 N2 -121.5(5) . . . . ?
Nb1 O2 C31 C32 62.2(6) . . . . ?
N2 C31 C32 C33 52.2(6) . . . . ?
O2 C31 C32 C33 -131.1(4) . . . . ?
N2 C31 C32 C37 -125.0(5) . . . . ?
O2 C31 C32 C37 51.7(6) . . . . ?
C37 C32 C33 C34 -0.1(7) . . . . ?
C31 C32 C33 C34 -177.3(5) . . . . ?
C37 C32 C33 C38 179.9(5) . . . . ?
C31 C32 C33 C38 2.7(7) . . . . ?
C32 C33 C34 C35 0.8(8) . . . . ?
C38 C33 C34 C35 -179.2(5) . . . . ?
C33 C34 C35 C36 -1.0(8) . . . . ?
C33 C34 C35 C39 177.1(6) . . . . ?
C34 C35 C36 C37 0.5(8) . . . . ?
C39 C35 C36 C37 -177.6(6) . . . . ?
C35 C36 C37 C32 0.1(8) . . . . ?
C35 C36 C37 C40 176.5(5) . . . . ?
C33 C32 C37 C36 -0.4(7) . . . . ?
C31 C32 C37 C36 176.8(5) . . . . ?
C33 C32 C37 C40 -176.6(5) . . . . ?
C31 C32 C37 C40 0.6(7) . . . . ?
