#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/48/7014870.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_7014870
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_formula_moiety         'C38 H52 N5 Nb O4 S2'
_chemical_formula_sum            'C38 H52 N5 Nb O4 S2'
_chemical_formula_weight         799.88
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 113.527(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1360(15)
_cell_length_b                   16.0630(18)
_cell_length_c                   17.379(2)
_cell_measurement_reflns_used    5057
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      72.40
_cell_measurement_theta_min      27.70
_cell_volume                     3874.1(8)
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku Saturn70 CCD camera'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41218
_diffrn_reflns_theta_full        72.57
_diffrn_reflns_theta_max         72.57
_diffrn_reflns_theta_min         3.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.900
_exptl_absorpt_correction_T_max  0.5742
_exptl_absorpt_correction_T_min  0.4808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         7536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0536P)²+3.7033P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0988
_reflns_number_gt                7174
_reflns_number_total             7536
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01229G.TXT
_cod_data_source_block           compound20
_cod_original_cell_volume        3874.1(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7014870
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nb1 Nb 0.179685(12) 0.495312(11) 0.276155(11) 0.01463(8) Uani 1 1 d . . .
S1 S 0.37439(4) 0.55646(3) 0.25470(3) 0.01696(12) Uani 1 1 d . . .
S2 S 0.08674(4) 0.29567(3) 0.22609(3) 0.01895(12) Uani 1 1 d . . .
O1 O 0.30485(11) 0.60735(10) 0.19099(10) 0.0213(3) Uani 1 1 d . . .
O2 O 0.42992(12) 0.59720(10) 0.33266(10) 0.0227(3) Uani 1 1 d . . .
O3 O 0.02637(12) 0.33066(11) 0.26404(11) 0.0250(4) Uani 1 1 d . . .
O4 O 0.14748(12) 0.22752(11) 0.27072(11) 0.0242(4) Uani 1 1 d . . .
N1 N 0.31329(13) 0.47760(12) 0.26641(12) 0.0160(4) Uani 1 1 d . . .
N2 N 0.14944(13) 0.36987(12) 0.20947(12) 0.0167(4) Uani 1 1 d . . .
N3 N 0.15655(15) 0.45085(13) 0.36993(12) 0.0215(4) Uani 1 1 d . . .
N4 N 0.07231(14) 0.55094(12) 0.18823(12) 0.0200(4) Uani 1 1 d . . .
N5 N 0.21746(14) 0.60446(12) 0.33720(13) 0.0214(4) Uani 1 1 d . . .
C1 C 0.35134(15) 0.33053(14) 0.29445(14) 0.0176(4) Uani 1 1 d . . .
C2 C 0.36325(15) 0.41259(14) 0.32489(14) 0.0176(4) Uani 1 1 d . . .
C3 C 0.41365(17) 0.42924(15) 0.41021(15) 0.0212(5) Uani 1 1 d . . .
H3A H 0.4203 0.4849 0.4303 0.025 Uiso 1 1 calc R . .
C4 C 0.45406(17) 0.36401(16) 0.46561(15) 0.0240(5) Uani 1 1 d . . .
H4A H 0.4903 0.3749 0.5235 0.029 Uiso 1 1 calc R . .
C5 C 0.44117(17) 0.28307(16) 0.43582(16) 0.0241(5) Uani 1 1 d . . .
H5A H 0.4689 0.2387 0.4741 0.029 Uiso 1 1 calc R . .
C6 C 0.38857(16) 0.26460(15) 0.35109(15) 0.0210(5) Uani 1 1 d . . .
C7 C 0.37139(19) 0.17444(15) 0.32464(18) 0.0279(5) Uani 1 1 d . . .
H7A H 0.3244 0.1504 0.3441 0.042 Uiso 1 1 calc R . .
H7B H 0.4322 0.1436 0.3493 0.042 Uiso 1 1 calc R . .
H7C H 0.3464 0.1708 0.2633 0.042 Uiso 1 1 calc R . .
C8 C 0.29994(16) 0.31843(14) 0.20221(15) 0.0179(4) Uani 1 1 d . . .
C9 C 0.20253(17) 0.34101(14) 0.16154(14) 0.0185(4) Uani 1 1 d . . .
C10 C 0.15718(17) 0.33693(14) 0.07422(15) 0.0211(5) Uani 1 1 d . . .
H10 H 0.0920 0.3542 0.0466 0.025 Uiso 1 1 calc R . .
C11 C 0.20648(18) 0.30799(15) 0.02786(16) 0.0240(5) Uani 1 1 d . . .
H11 H 0.1749 0.3046 -0.0315 0.029 Uiso 1 1 calc R . .
C12 C 0.30197(18) 0.28383(15) 0.06774(16) 0.0245(5) Uani 1 1 d . . .
H12 H 0.3348 0.2623 0.0355 0.029 Uiso 1 1 calc R . .
C13 C 0.35030(17) 0.29064(14) 0.15432(16) 0.0209(5) Uani 1 1 d . . .
C14 C 0.45678(18) 0.27102(16) 0.19521(17) 0.0272(5) Uani 1 1 d . . .
H14A H 0.4815 0.2617 0.1517 0.041 Uiso 1 1 calc R . .
H14B H 0.4667 0.2208 0.2297 0.041 Uiso 1 1 calc R . .
H14C H 0.4911 0.3179 0.2307 0.041 Uiso 1 1 calc R . .
C15 C 0.45616(17) 0.51243(14) 0.21472(16) 0.0191(5) Uani 1 1 d . . .
C16 C 0.42018(19) 0.48992(14) 0.12968(17) 0.0215(5) Uani 1 1 d . . .
C17 C 0.48401(19) 0.45623(16) 0.09813(17) 0.0258(5) Uani 1 1 d . . .
H17 H 0.4603 0.4410 0.0406 0.031 Uiso 1 1 calc R . .
C18 C 0.5803(2) 0.44437(17) 0.14782(18) 0.0310(6) Uani 1 1 d . . .
C19 C 0.61390(19) 0.46745(17) 0.23121(18) 0.0299(6) Uani 1 1 d . . .
H19 H 0.6803 0.4594 0.2654 0.036 Uiso 1 1 calc R . .
C20 C 0.55561(19) 0.50175(15) 0.26770(17) 0.0239(5) Uani 1 1 d . . .
C21 C 0.31733(19) 0.49961(15) 0.06936(16) 0.0239(5) Uani 1 1 d . . .
H21A H 0.3027 0.5588 0.0573 0.036 Uiso 1 1 calc R . .
H21B H 0.2749 0.4762 0.0941 0.036 Uiso 1 1 calc R . .
H21C H 0.3071 0.4701 0.0171 0.036 Uiso 1 1 calc R . .
C22 C 0.6469(3) 0.4055(2) 0.1122(2) 0.0496(9) Uani 1 1 d . . .
H22A H 0.6661 0.3499 0.1364 0.074 Uiso 1 1 calc R . .
H22B H 0.7043 0.4404 0.1260 0.074 Uiso 1 1 calc R . .
H22C H 0.6133 0.4009 0.0511 0.074 Uiso 1 1 calc R . .
C23 C 0.6037(2) 0.5246(2) 0.35947(18) 0.0346(6) Uani 1 1 d . . .
H23A H 0.6704 0.5046 0.3824 0.052 Uiso 1 1 calc R . .
H23B H 0.5687 0.4987 0.3901 0.052 Uiso 1 1 calc R . .
H23C H 0.6032 0.5852 0.3655 0.052 Uiso 1 1 calc R . .
C24 C 0.00844(17) 0.25725(16) 0.12460(16) 0.0233(5) Uani 1 1 d . . .
C25 C 0.0308(2) 0.18459(17) 0.09057(17) 0.0287(6) Uani 1 1 d . . .
C26 C -0.0336(2) 0.16062(18) 0.01045(18) 0.0367(7) Uani 1 1 d . . .
H26 H -0.0201 0.1115 -0.0132 0.044 Uiso 1 1 calc R . .
C27 C -0.1162(3) 0.2050(2) -0.03613(18) 0.0432(8) Uani 1 1 d . . .
C28 C -0.1345(2) 0.27656(19) -0.00095(18) 0.0371(7) Uani 1 1 d . . .
H28 H -0.1907 0.3079 -0.0323 0.045 Uiso 1 1 calc R . .
C29 C -0.07439(18) 0.30469(17) 0.07827(17) 0.0283(6) Uani 1 1 d . . .
C30 C 0.1198(2) 0.13186(18) 0.1320(2) 0.0364(6) Uani 1 1 d . . .
H30A H 0.1192 0.0862 0.0943 0.055 Uiso 1 1 calc R . .
H30B H 0.1208 0.1089 0.1845 0.055 Uiso 1 1 calc R . .
H30C H 0.1773 0.1662 0.1439 0.055 Uiso 1 1 calc R . .
C31 C -0.1844(4) 0.1747(3) -0.1215(2) 0.0726(14) Uani 1 1 d . . .
H31A H -0.1478 0.1607 -0.1552 0.109 Uiso 1 1 calc R . .
H31B H -0.2311 0.2186 -0.1497 0.109 Uiso 1 1 calc R . .
H31C H -0.2186 0.1252 -0.1150 0.109 Uiso 1 1 calc R . .
C32 C -0.10140(19) 0.38494(18) 0.1083(2) 0.0357(6) Uani 1 1 d . . .
H32A H -0.1468 0.4159 0.0601 0.053 Uiso 1 1 calc R . .
H32B H -0.0434 0.4185 0.1367 0.053 Uiso 1 1 calc R . .
H32C H -0.1316 0.3726 0.1475 0.053 Uiso 1 1 calc R . .
C33 C 0.0842(2) 0.48768(19) 0.3953(2) 0.0365(7) Uani 1 1 d . . .
H33A H 0.0282 0.4507 0.3789 0.055 Uiso 1 1 calc R . .
H33B H 0.0643 0.5418 0.3677 0.055 Uiso 1 1 calc R . .
H33C H 0.1116 0.4953 0.4563 0.055 Uiso 1 1 calc R . .
C34 C 0.20150(18) 0.37834(16) 0.42066(15) 0.0235(5) Uani 1 1 d . . .
H34A H 0.2410 0.3960 0.4782 0.035 Uiso 1 1 calc R . .
H34B H 0.2423 0.3503 0.3968 0.035 Uiso 1 1 calc R . .
H34C H 0.1514 0.3399 0.4211 0.035 Uiso 1 1 calc R . .
C35 C -0.00181(18) 0.60594(18) 0.19235(17) 0.0297(6) Uani 1 1 d . . .
H35A H 0.0017 0.6597 0.1671 0.045 Uiso 1 1 calc R . .
H35B H 0.0082 0.6142 0.2511 0.045 Uiso 1 1 calc R . .
H35C H -0.0653 0.5810 0.1616 0.045 Uiso 1 1 calc R . .
C36 C 0.07097(18) 0.54448(17) 0.10435(15) 0.0254(5) Uani 1 1 d . . .
H36A H 0.0099 0.5197 0.0665 0.038 Uiso 1 1 calc R . .
H36B H 0.1246 0.5093 0.1059 0.038 Uiso 1 1 calc R . .
H36C H 0.0776 0.6001 0.0841 0.038 Uiso 1 1 calc R . .
C37 C 0.2692(2) 0.61266(18) 0.42789(17) 0.0322(6) Uani 1 1 d . . .
H37A H 0.3341 0.6343 0.4406 0.048 Uiso 1 1 calc R . .
H37B H 0.2740 0.5580 0.4544 0.048 Uiso 1 1 calc R . .
H37C H 0.2344 0.6511 0.4496 0.048 Uiso 1 1 calc R . .
C38 C 0.2091(2) 0.68640(16) 0.29882(19) 0.0307(6) Uani 1 1 d . . .
H38A H 0.1744 0.7239 0.3215 0.046 Uiso 1 1 calc R . .
H38B H 0.1737 0.6816 0.2379 0.046 Uiso 1 1 calc R . .
H38C H 0.2736 0.7088 0.3112 0.046 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'
S S 0.3331 0.5567 '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
N3 Nb1 N4 117.09(8) . . ?
N3 Nb1 N5 89.22(8) . . ?
N4 Nb1 N5 89.22(8) . . ?
N3 Nb1 N1 121.20(8) . . ?
N4 Nb1 N1 121.61(8) . . ?
N5 Nb1 N1 94.58(8) . . ?
N3 Nb1 N2 91.99(8) . . ?
N4 Nb1 N2 94.09(8) . . ?
N5 Nb1 N2 175.48(7) . . ?
N1 Nb1 N2 81.06(7) . . ?
O2 S1 O1 116.10(10) . . ?
O2 S1 N1 112.61(10) . . ?
O1 S1 N1 105.10(10) . . ?
O2 S1 C15 108.15(11) . . ?
O1 S1 C15 109.42(11) . . ?
N1 S1 C15 104.86(10) . . ?
O3 S2 O4 115.85(11) . . ?
O3 S2 N2 108.61(10) . . ?
O4 S2 N2 111.20(10) . . ?
O3 S2 C24 107.08(11) . . ?
O4 S2 C24 107.25(11) . . ?
N2 S2 C24 106.35(10) . . ?
C2 N1 S1 119.14(15) . . ?
C2 N1 Nb1 106.86(13) . . ?
S1 N1 Nb1 120.95(11) . . ?
C9 N2 S2 111.53(14) . . ?
C9 N2 Nb1 122.13(13) . . ?
S2 N2 Nb1 124.97(10) . . ?
C34 N3 C33 111.5(2) . . ?
C34 N3 Nb1 127.43(15) . . ?
C33 N3 Nb1 120.99(17) . . ?
C35 N4 C36 113.03(19) . . ?
C35 N4 Nb1 131.28(16) . . ?
C36 N4 Nb1 115.30(15) . . ?
C38 N5 C37 108.9(2) . . ?
C38 N5 Nb1 126.26(17) . . ?
C37 N5 Nb1 124.44(17) . . ?
C6 C1 C2 119.3(2) . . ?
C6 C1 C8 123.2(2) . . ?
C2 C1 C8 117.5(2) . . ?
C3 C2 C1 120.9(2) . . ?
C3 C2 N1 121.3(2) . . ?
C1 C2 N1 117.5(2) . . ?
C4 C3 C2 119.6(2) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?
C5 C4 C3 119.5(2) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
C4 C5 C6 121.9(2) . . ?
C4 C5 H5A 119.0 . . ?
C6 C5 H5A 119.0 . . ?
C5 C6 C1 118.7(2) . . ?
C5 C6 C7 118.7(2) . . ?
C1 C6 C7 122.6(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 119.5(2) . . ?
C9 C8 C1 120.0(2) . . ?
C13 C8 C1 120.3(2) . . ?
C10 C9 C8 119.8(2) . . ?
C10 C9 N2 119.8(2) . . ?
C8 C9 N2 120.4(2) . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 120.1(2) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 120.8(2) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C8 119.3(2) . . ?
C12 C13 C14 119.6(2) . . ?
C8 C13 C14 121.0(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 121.0(2) . . ?
C16 C15 S1 118.23(18) . . ?
C20 C15 S1 120.8(2) . . ?
C17 C16 C15 118.4(2) . . ?
C17 C16 C21 117.0(2) . . ?
C15 C16 C21 124.6(2) . . ?
C18 C17 C16 122.1(3) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C17 C18 C19 118.3(2) . . ?
C17 C18 C22 120.7(3) . . ?
C19 C18 C22 121.0(3) . . ?
C18 C19 C20 123.4(2) . . ?
C18 C19 H19 118.3 . . ?
C20 C19 H19 118.3 . . ?
C19 C20 C15 116.8(3) . . ?
C19 C20 C23 116.9(2) . . ?
C15 C20 C23 126.3(2) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C29 121.0(2) . . ?
C25 C24 S2 121.5(2) . . ?
C29 C24 S2 117.5(2) . . ?
C26 C25 C24 117.2(3) . . ?
C26 C25 C30 117.1(3) . . ?
C24 C25 C30 125.7(2) . . ?
C27 C26 C25 123.2(3) . . ?
C27 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
C28 C27 C26 117.6(3) . . ?
C28 C27 C31 121.6(4) . . ?
C26 C27 C31 120.8(4) . . ?
C27 C28 C29 122.8(3) . . ?
C27 C28 H28 118.6 . . ?
C29 C28 H28 118.6 . . ?
C28 C29 C24 118.1(3) . . ?
C28 C29 C32 117.4(3) . . ?
C24 C29 C32 124.5(2) . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C33 H33A 109.5 . . ?
N3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C34 H34A 109.5 . . ?
N3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C35 H35A 109.5 . . ?
N4 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N4 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N4 C36 H36A 109.5 . . ?
N4 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N4 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N5 C37 H37A 109.5 . . ?
N5 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N5 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N5 C38 H38A 109.5 . . ?
N5 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N5 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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 N3 1.935(2) . ?
Nb1 N4 1.9474(19) . ?
Nb1 N5 2.010(2) . ?
Nb1 N1 2.1149(18) . ?
Nb1 N2 2.2780(18) . ?
S1 O2 1.4357(17) . ?
S1 O1 1.4393(17) . ?
S1 N1 1.6283(19) . ?
S1 C15 1.789(2) . ?
S2 O3 1.4376(17) . ?
S2 O4 1.4408(18) . ?
S2 N2 1.6198(19) . ?
S2 C24 1.797(2) . ?
N1 C2 1.443(3) . ?
N2 C9 1.445(3) . ?
N3 C34 1.455(3) . ?
N3 C33 1.459(3) . ?
N4 C35 1.452(3) . ?
N4 C36 1.453(3) . ?
N5 C38 1.458(3) . ?
N5 C37 1.459(3) . ?
C1 C6 1.402(3) . ?
C1 C2 1.405(3) . ?
C1 C8 1.489(3) . ?
C2 C3 1.396(3) . ?
C3 C4 1.389(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.384(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.398(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.510(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.405(3) . ?
C8 C13 1.407(3) . ?
C9 C10 1.395(3) . ?
C10 C11 1.379(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.512(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.403(4) . ?
C15 C20 1.427(3) . ?
C16 C17 1.396(3) . ?
C16 C21 1.498(4) . ?
C17 C18 1.379(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.381(4) . ?
C18 C22 1.512(4) . ?
C19 C20 1.390(4) . ?
C19 H19 0.9500 . ?
C20 C23 1.510(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.409(4) . ?
C24 C29 1.412(4) . ?
C25 C26 1.398(4) . ?
C25 C30 1.509(4) . ?
C26 C27 1.385(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.381(5) . ?
C27 C31 1.510(4) . ?
C28 C29 1.388(4) . ?
C28 H28 0.9500 . ?
C29 C32 1.507(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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
O2 S1 N1 C2 -54.62(19) . . . . ?
O1 S1 N1 C2 178.07(16) . . . . ?
C15 S1 N1 C2 62.73(19) . . . . ?
O2 S1 N1 Nb1 81.56(13) . . . . ?
O1 S1 N1 Nb1 -45.75(14) . . . . ?
C15 S1 N1 Nb1 -161.09(12) . . . . ?
N3 Nb1 N1 C2 15.05(17) . . . . ?
N4 Nb1 N1 C2 -161.17(13) . . . . ?
N5 Nb1 N1 C2 106.92(15) . . . . ?
N2 Nb1 N1 C2 -71.85(14) . . . . ?
N3 Nb1 N1 S1 -125.76(12) . . . . ?
N4 Nb1 N1 S1 58.02(15) . . . . ?
N5 Nb1 N1 S1 -33.89(13) . . . . ?
N2 Nb1 N1 S1 147.34(13) . . . . ?
O3 S2 N2 C9 -172.51(15) . . . . ?
O4 S2 N2 C9 58.88(18) . . . . ?
C24 S2 N2 C9 -57.57(18) . . . . ?
O3 S2 N2 Nb1 20.66(15) . . . . ?
O4 S2 N2 Nb1 -107.95(13) . . . . ?
C24 S2 N2 Nb1 135.60(13) . . . . ?
N3 Nb1 N2 C9 -143.20(17) . . . . ?
N4 Nb1 N2 C9 99.46(17) . . . . ?
N5 Nb1 N2 C9 -37.6(10) . . . . ?
N1 Nb1 N2 C9 -21.92(17) . . . . ?
N3 Nb1 N2 S2 22.30(13) . . . . ?
N4 Nb1 N2 S2 -95.04(13) . . . . ?
N5 Nb1 N2 S2 127.9(9) . . . . ?
N1 Nb1 N2 S2 143.59(13) . . . . ?
N4 Nb1 N3 C34 149.27(19) . . . . ?
N5 Nb1 N3 C34 -122.0(2) . . . . ?
N1 Nb1 N3 C34 -27.1(2) . . . . ?
N2 Nb1 N3 C34 53.6(2) . . . . ?
N4 Nb1 N3 C33 -27.8(2) . . . . ?
N5 Nb1 N3 C33 60.9(2) . . . . ?
N1 Nb1 N3 C33 155.8(2) . . . . ?
N2 Nb1 N3 C33 -123.4(2) . . . . ?
N3 Nb1 N4 C35 38.9(3) . . . . ?
N5 Nb1 N4 C35 -49.8(2) . . . . ?
N1 Nb1 N4 C35 -144.7(2) . . . . ?
N2 Nb1 N4 C35 133.3(2) . . . . ?
N3 Nb1 N4 C36 -148.86(16) . . . . ?
N5 Nb1 N4 C36 122.41(17) . . . . ?
N1 Nb1 N4 C36 27.5(2) . . . . ?
N2 Nb1 N4 C36 -54.52(17) . . . . ?
N3 Nb1 N5 C38 -152.4(2) . . . . ?
N4 Nb1 N5 C38 -35.3(2) . . . . ?
N1 Nb1 N5 C38 86.4(2) . . . . ?
N2 Nb1 N5 C38 101.9(10) . . . . ?
N3 Nb1 N5 C37 35.8(2) . . . . ?
N4 Nb1 N5 C37 152.9(2) . . . . ?
N1 Nb1 N5 C37 -85.5(2) . . . . ?
N2 Nb1 N5 C37 -69.9(10) . . . . ?
C6 C1 C2 C3 1.6(3) . . . . ?
C8 C1 C2 C3 -177.7(2) . . . . ?
C6 C1 C2 N1 -172.09(19) . . . . ?
C8 C1 C2 N1 8.6(3) . . . . ?
S1 N1 C2 C3 60.6(3) . . . . ?
Nb1 N1 C2 C3 -81.1(2) . . . . ?
S1 N1 C2 C1 -125.69(19) . . . . ?
Nb1 N1 C2 C1 92.7(2) . . . . ?
C1 C2 C3 C4 1.2(3) . . . . ?
N1 C2 C3 C4 174.7(2) . . . . ?
C2 C3 C4 C5 -2.1(4) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C4 C5 C6 C1 2.6(4) . . . . ?
C4 C5 C6 C7 -175.4(2) . . . . ?
C2 C1 C6 C5 -3.5(3) . . . . ?
C8 C1 C6 C5 175.8(2) . . . . ?
C2 C1 C6 C7 174.5(2) . . . . ?
C8 C1 C6 C7 -6.2(3) . . . . ?
C6 C1 C8 C9 116.3(3) . . . . ?
C2 C1 C8 C9 -64.4(3) . . . . ?
C6 C1 C8 C13 -68.7(3) . . . . ?
C2 C1 C8 C13 110.6(2) . . . . ?
C13 C8 C9 C10 -1.0(3) . . . . ?
C1 C8 C9 C10 174.0(2) . . . . ?
C13 C8 C9 N2 -179.9(2) . . . . ?
C1 C8 C9 N2 -4.9(3) . . . . ?
S2 N2 C9 C10 83.5(2) . . . . ?
Nb1 N2 C9 C10 -109.3(2) . . . . ?
S2 N2 C9 C8 -97.6(2) . . . . ?
Nb1 N2 C9 C8 69.6(2) . . . . ?
C8 C9 C10 C11 2.3(3) . . . . ?
N2 C9 C10 C11 -178.7(2) . . . . ?
C9 C10 C11 C12 -0.9(4) . . . . ?
C10 C11 C12 C13 -2.0(4) . . . . ?
C11 C12 C13 C8 3.3(4) . . . . ?
C11 C12 C13 C14 -174.6(2) . . . . ?
C9 C8 C13 C12 -1.8(3) . . . . ?
C1 C8 C13 C12 -176.7(2) . . . . ?
C9 C8 C13 C14 176.1(2) . . . . ?
C1 C8 C13 C14 1.1(3) . . . . ?
O2 S1 C15 C16 -162.61(18) . . . . ?
O1 S1 C15 C16 -35.3(2) . . . . ?
N1 S1 C15 C16 77.0(2) . . . . ?
O2 S1 C15 C20 16.4(2) . . . . ?
O1 S1 C15 C20 143.77(18) . . . . ?
N1 S1 C15 C20 -103.9(2) . . . . ?
C20 C15 C16 C17 0.4(3) . . . . ?
S1 C15 C16 C17 179.44(18) . . . . ?
C20 C15 C16 C21 -179.4(2) . . . . ?
S1 C15 C16 C21 -0.4(3) . . . . ?
C15 C16 C17 C18 0.2(4) . . . . ?
C21 C16 C17 C18 -180.0(2) . . . . ?
C16 C17 C18 C19 -0.5(4) . . . . ?
C16 C17 C18 C22 178.2(3) . . . . ?
C17 C18 C19 C20 0.2(4) . . . . ?
C22 C18 C19 C20 -178.5(3) . . . . ?
C18 C19 C20 C15 0.4(4) . . . . ?
C18 C19 C20 C23 -179.3(3) . . . . ?
C16 C15 C20 C19 -0.7(3) . . . . ?
S1 C15 C20 C19 -179.69(18) . . . . ?
C16 C15 C20 C23 179.0(2) . . . . ?
S1 C15 C20 C23 0.0(3) . . . . ?
O3 S2 C24 C25 -144.75(19) . . . . ?
O4 S2 C24 C25 -19.8(2) . . . . ?
N2 S2 C24 C25 99.3(2) . . . . ?
O3 S2 C24 C29 38.1(2) . . . . ?
O4 S2 C24 C29 163.06(18) . . . . ?
N2 S2 C24 C29 -77.9(2) . . . . ?
C29 C24 C25 C26 -1.6(4) . . . . ?
S2 C24 C25 C26 -178.70(18) . . . . ?
C29 C24 C25 C30 176.3(2) . . . . ?
S2 C24 C25 C30 -0.8(4) . . . . ?
C24 C25 C26 C27 0.7(4) . . . . ?
C30 C25 C26 C27 -177.4(3) . . . . ?
C25 C26 C27 C28 0.3(4) . . . . ?
C25 C26 C27 C31 -178.4(3) . . . . ?
C26 C27 C28 C29 -0.4(4) . . . . ?
C31 C27 C28 C29 178.3(3) . . . . ?
C27 C28 C29 C24 -0.6(4) . . . . ?
C27 C28 C29 C32 178.4(3) . . . . ?
C25 C24 C29 C28 1.6(4) . . . . ?
S2 C24 C29 C28 178.77(19) . . . . ?
C25 C24 C29 C32 -177.3(2) . . . . ?
S2 C24 C29 C32 -0.1(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652785
