#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/20/4332079.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332079
loop_
_publ_author_name
'Ooi, Bee-Lean'
'Søtofte, Inger'
'Sokolov, Maxim N.'
'Kozlova, Svetlana G.'
'Rasmussen, Søren B.'
'Nielsen, Loa C.'
'Henriksen, Jonas'
_publ_section_title
;
 Preparation, Properties, and Reactivities of Unprecedented Oxo-Sulfido
 Nb(IV) Aqua Ions and Crystal Structure of
 (Me2NH2)6[Nb5(μ3-S)2(μ3-O)2(μ2-O)2(NCS)14]·3.5H2O
;
_journal_issue                   13
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5008
_journal_page_last               5017
_journal_paper_doi               10.1021/ic052145i
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C26 H55 N20 Nb5 O7.5 S16'
_chemical_formula_weight         1745.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 103.4590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.4018(5)
_cell_length_b                   21.1932(8)
_cell_length_c                   22.0487(8)
_cell_measurement_temperature    120(2)
_cell_volume                     6999.3(4)
_computing_cell_refinement       'SAINT (Bruker AXS,1998)'
_computing_data_collection       'SMART (Bruker AXS,1998)'
_computing_data_reduction        'SAINT (Bruker AXS,1998)'
_computing_molecular_graphics    'SHELXTL,ver.6.12 (Sheldrick,2001)'
_computing_structure_refinement  'SHELXTL,ver.6.12 (Sheldrick,2001)'
_computing_structure_solution    'SHELXTL,ver.6.12 (Sheldrick,2001)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Siemens SMART CCD Platform'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            49468
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        'no decay'
_diffrn_standards_interval_count no
_diffrn_standards_interval_time  no
_diffrn_standards_number         no
_exptl_absorpt_coefficient_mu    1.322
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8494
_exptl_absorpt_process_details   'SADABS,ver2.03 (Sheldrick,2001)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3488
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.883
_refine_diff_density_min         -1.415
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         16660
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1065P)²+23.2989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1790
_refine_ls_wR_factor_ref         0.2033
_reflns_number_gt                11434
_reflns_number_total             16660
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic052145isup1.cif
_cod_data_source_block           nb5k
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'no' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C26 H55 N20 Nb5 O7.50 S16'
_cod_database_code               4332079
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Nb1 Nb 0.22455(4) 0.24041(3) 0.12684(3) 0.03234(14) Uani 1 1 d .
Nb2 Nb 0.35102(4) 0.32632(3) 0.10358(3) 0.03186(14) Uani 1 1 d .
Nb3 Nb 0.52870(4) 0.19263(3) 0.13245(3) 0.03425(15) Uani 1 1 d .
Nb4 Nb 0.40280(4) 0.10751(3) 0.15878(3) 0.03094(14) Uani 1 1 d .
Nb5 Nb 0.40533(4) 0.23563(3) 0.20445(3) 0.02975(14) Uani 1 1 d .
O1 O 0.2667(3) 0.2640(2) 0.0488(2) 0.0358(10) Uani 1 1 d .
O2 O 0.3108(3) 0.17251(19) 0.1509(2) 0.0314(9) Uani 1 1 d .
O3 O 0.4474(3) 0.2646(2) 0.1244(2) 0.0348(10) Uani 1 1 d .
O4 O 0.4380(3) 0.1345(2) 0.0793(2) 0.0351(10) Uani 1 1 d .
S1 S 0.29512(11) 0.32305(8) 0.19720(8) 0.0353(3) Uani 1 1 d .
N1 N 0.1360(4) 0.1751(3) 0.0635(3) 0.0523(16) Uani 1 1 d .
C1 C 0.0760(8) 0.1603(6) 0.0268(6) 0.098(4) Uani 1 1 d D
S2 S -0.0172(3) 0.1456(3) -0.0299(3) 0.163(3) Uani 0.854(7) 1 d PD
S2' S 0.0230(16) 0.0844(12) 0.0229(13) 0.163(3) Uani 0.146(7) 1 d PD
N2 N 0.1560(4) 0.2098(3) 0.1972(3) 0.0413(13) Uani 1 1 d .
C2 C 0.1067(5) 0.1934(3) 0.2275(3) 0.0412(16) Uani 1 1 d .
S3 S 0.03643(16) 0.17409(13) 0.26852(11) 0.0682(7) Uani 1 1 d .
N3 N 0.1077(4) 0.3018(3) 0.0983(3) 0.0452(14) Uani 1 1 d .
C3 C 0.0417(5) 0.3297(3) 0.0851(4) 0.0442(16) Uani 1 1 d D
S4 S -0.05275(16) 0.36852(15) 0.0692(3) 0.0598(11) Uani 0.925(15) 1 d PD
S4' S -0.050(2) 0.359(2) 0.040(3) 0.0598(11) Uani 0.075(15) 1 d PD
N4 N 0.2538(4) 0.3995(3) 0.0664(3) 0.0419(13) Uani 1 1 d .
C4 C 0.2056(5) 0.4377(3) 0.0406(4) 0.0439(16) Uani 1 1 d .
S5 S 0.14001(16) 0.49206(11) 0.00391(12) 0.0665(6) Uani 1 1 d .
N5 N 0.3974(5) 0.3511(3) 0.0192(3) 0.0491(15) Uani 1 1 d .
C5 C 0.4069(7) 0.3813(6) -0.0231(5) 0.083(3) Uani 1 1 d D
S6 S 0.4141(5) 0.4200(4) -0.0881(4) 0.099(2) Uani 0.695(11) 1 d PD
S6' S 0.4420(11) 0.4438(8) -0.0574(8) 0.099(2) Uani 0.305(11) 1 d PD
N6 N 0.4370(4) 0.4017(3) 0.1490(3) 0.0428(14) Uani 1 1 d .
C6 C 0.4759(5) 0.4444(3) 0.1741(4) 0.0462(17) Uani 1 1 d .
S7 S 0.53020(18) 0.50562(12) 0.21022(11) 0.0692(7) Uani 1 1 d .
S8 S 0.52414(12) 0.15401(8) 0.23562(8) 0.0389(4) Uani 1 1 d .
N7 N 0.5521(5) 0.2201(3) 0.0406(4) 0.0580(19) Uani 1 1 d .
C7 C 0.5467(6) 0.2311(4) -0.0124(4) 0.058(2) Uani 1 1 d .
S9 S 0.5423(2) 0.24694(13) -0.08688(12) 0.0798(8) Uani 1 1 d .
N8 N 0.6412(5) 0.2523(4) 0.1729(5) 0.076(3) Uani 1 1 d .
C8 C 0.7177(8) 0.2667(6) 0.2025(8) 0.056(3) Uani 0.593(4) 1 d PD
C8' C 0.6885(12) 0.2933(8) 0.1543(12) 0.056(3) Uani 0.407(4) 1 d PD
S10 S 0.8175(3) 0.2953(2) 0.2303(3) 0.0882(13) Uani 0.593(4) 1 d PD
S10' S 0.7718(4) 0.3397(3) 0.1499(4) 0.0882(13) Uani 0.407(4) 1 d PD
N9 N 0.6338(4) 0.1240(3) 0.1317(3) 0.0436(14) Uani 1 1 d .
C9 C 0.6981(6) 0.0960(4) 0.1450(5) 0.068(3) Uani 1 1 d D
S11 S 0.7930(2) 0.0589(2) 0.1747(3) 0.1062(19) Uani 0.766(6) 1 d PD
S11' S 0.7730(9) 0.0448(7) 0.1197(9) 0.1062(19) Uani 0.234(6) 1 d PD
N10 N 0.4879(4) 0.0242(3) 0.1611(3) 0.0440(14) Uani 1 1 d .
C10 C 0.5357(5) -0.0182(3) 0.1647(4) 0.0500(18) Uani 1 1 d .
S12 S 0.6016(2) -0.07813(14) 0.16758(19) 0.1026(11) Uani 1 1 d .
N11 N 0.3562(5) 0.0603(3) 0.2310(3) 0.0514(16) Uani 1 1 d .
C11 C 0.3296(7) 0.0229(4) 0.2601(4) 0.064(2) Uani 1 1 d D
S13 S 0.3048(12) -0.0327(4) 0.3053(5) 0.103(4) Uani 0.71(3) 1 d PD
S13' S 0.268(2) -0.0184(10) 0.2945(14) 0.103(4) Uani 0.29(3) 1 d PD
N12 N 0.3051(5) 0.0468(3) 0.0974(3) 0.0515(16) Uani 1 1 d .
C12 C 0.2493(11) 0.0161(7) 0.0652(8) 0.080(6) Uani 0.772(8) 1 d PD
C12' C 0.284(5) -0.0040(19) 0.086(3) 0.080(6) Uani 0.228(8) 1 d PD
S14 S 0.1728(5) -0.0299(4) 0.0254(3) 0.158(3) Uani 0.772(8) 1 d PD
S14' S 0.2412(17) -0.0724(13) 0.0643(11) 0.158(3) Uani 0.228(8) 1 d PD
N13 N 0.3622(4) 0.2128(3) 0.2889(3) 0.0445(14) Uani 1 1 d .
C13 C 0.3326(6) 0.2134(4) 0.3319(4) 0.059(2) Uani 1 1 d D
S15 S 0.2745(3) 0.2299(3) 0.38697(19) 0.0635(10) Uani 0.562(5) 1 d PD
S15' S 0.3087(4) 0.1978(3) 0.4009(2) 0.0635(10) Uani 0.438(5) 1 d PD
N14 N 0.5035(4) 0.2985(3) 0.2606(3) 0.0448(14) Uani 1 1 d .
C14 C 0.5638(6) 0.3294(4) 0.2855(4) 0.062(2) Uani 1 1 d D
S16 S 0.6424(3) 0.3732(2) 0.3269(3) 0.0827(15) Uani 0.776(13) 1 d PD
S16' S 0.6499(11) 0.3770(8) 0.2967(11) 0.0827(15) Uani 0.224(13) 1 d PD
N15 N 0.1250(6) 0.1073(4) 0.4107(5) 0.090(3) Uani 1 1 d .
C151 C 0.1776(10) 0.0645(6) 0.3780(7) 0.118(5) Uani 1 1 d .
C152 C 0.1588(11) 0.1077(8) 0.4800(7) 0.133(6) Uani 1 1 d .
N16 N 0.1399(6) 0.7799(5) 0.9504(4) 0.093(3) Uani 1 1 d .
C161 C 0.2331(7) 0.7965(7) 0.9621(6) 0.094(4) Uani 1 1 d .
C162 C 0.0919(8) 0.8016(6) 0.8878(5) 0.083(3) Uani 1 1 d .
N17 N -0.0100(11) 0.3888(7) 0.9239(8) 0.138(5) Uani 1 1 d .
C171 C -0.0230(12) 0.4350(13) 0.8802(7) 0.165(9) Uani 1 1 d .
C172 C 0.0578(12) 0.3293(12) 0.9226(9) 0.173(9) Uani 1 1 d .
N18 N 0.0239(11) 0.9698(6) 0.1396(7) 0.146(5) Uani 1 1 d .
C181 C 0.0967(10) 0.9304(12) 0.1750(8) 0.162(9) Uani 1 1 d .
C182 C 0.0303(14) 1.0336(8) 0.1339(9) 0.153(8) Uani 1 1 d .
N19 N 0.1309(18) 0.3403(8) 0.2919(10) 0.211(10) Uani 1 1 d .
C191 C 0.0510(13) 0.3481(7) 0.2452(7) 0.118(5) Uani 1 1 d .
C192 C 0.1734(11) 0.3792(10) 0.3373(10) 0.146(7) Uani 1 1 d .
N20 N 0.278(3) 0.018(2) 0.6886(15) 0.44(4) Uani 1 1 d .
C201 C 0.278(3) -0.017(3) 0.695(2) 0.47(5) Uani 1 1 d .
C202 C 0.197(2) 0.0758(14) 0.669(2) 0.32(3) Uani 1 1 d .
O5 O 0.1554(18) 0.6176(16) 0.5392(6) 0.213(18) Uani 0.50 1 d P
O5' O 0.1813(9) 0.6688(8) 0.5282(6) 0.081(4) Uani 0.50 1 d P
O6 O 0.220(2) 0.5428(12) 0.5642(10) 0.184(13) Uani 0.50 1 d P
O6' O 0.2610(13) 0.7239(8) 0.5665(6) 0.104(6) Uani 0.50 1 d P
O7 O 0.8218(15) 0.2358(16) 0.3536(15) 0.24(2) Uani 0.50 1 d P
O8 O 0.054(2) 0.495(4) 0.4953(12) 0.34(4) Uani 0.50 1 d P
O9 O 0.052(3) 0.4615(14) 0.5037(18) 0.20(2) Uani 0.50 1 d P
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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_3
O2 Nb1 O1 94.61(18) .
O2 Nb1 N2 89.9(2) .
O1 Nb1 N2 168.9(2) .
O2 Nb1 N3 168.5(2) .
O1 Nb1 N3 90.8(2) .
N2 Nb1 N3 83.1(2) .
O2 Nb1 N1 89.5(2) .
O1 Nb1 N1 83.7(2) .
N2 Nb1 N1 86.2(2) .
N3 Nb1 N1 81.1(3) .
O2 Nb1 S1 100.60(13) .
O1 Nb1 S1 100.34(13) .
N2 Nb1 S1 88.78(17) .
N3 Nb1 S1 88.34(17) .
N1 Nb1 S1 168.73(19) .
O2 Nb1 Nb2 94.08(12) .
O1 Nb1 Nb2 46.65(13) .
N2 Nb1 Nb2 143.20(17) .
N3 Nb1 Nb2 96.98(16) .
N1 Nb1 Nb2 130.37(18) .
S1 Nb1 Nb2 54.52(4) .
O2 Nb1 Nb5 46.79(12) .
O1 Nb1 Nb5 93.19(13) .
N2 Nb1 Nb5 97.31(16) .
N3 Nb1 Nb5 143.05(17) .
N1 Nb1 Nb5 135.90(19) .
S1 Nb1 Nb5 54.80(4) .
Nb2 Nb1 Nb5 61.26(2) .
O3 Nb2 O1 92.87(18) .
O3 Nb2 N6 92.0(2) .
O1 Nb2 N6 171.1(2) .
O3 Nb2 N4 169.7(2) .
O1 Nb2 N4 87.2(2) .
N6 Nb2 N4 86.7(2) .
O3 Nb2 N5 88.8(2) .
O1 Nb2 N5 86.6(2) .
N6 Nb2 N5 86.1(2) .
N4 Nb2 N5 80.9(2) .
O3 Nb2 S1 100.53(14) .
O1 Nb2 S1 100.53(13) .
N6 Nb2 S1 85.83(17) .
N4 Nb2 S1 89.54(16) .
N5 Nb2 S1 167.83(17) .
O3 Nb2 Nb1 92.57(13) .
O1 Nb2 Nb1 46.59(12) .
N6 Nb2 Nb1 140.50(17) .
N4 Nb2 Nb1 94.89(16) .
N5 Nb2 Nb1 133.20(18) .
S1 Nb2 Nb1 54.77(4) .
O3 Nb2 Nb5 46.39(13) .
O1 Nb2 Nb5 93.14(13) .
N6 Nb2 Nb5 95.62(16) .
N4 Nb2 Nb5 143.87(16) .
N5 Nb2 Nb5 135.20(17) .
S1 Nb2 Nb5 54.86(4) .
Nb1 Nb2 Nb5 61.25(2) .
O3 Nb3 O4 94.67(18) .
O3 Nb3 N8 90.9(2) .
O4 Nb3 N8 167.2(3) .
O3 Nb3 N9 168.9(2) .
O4 Nb3 N9 90.2(2) .
N8 Nb3 N9 82.4(3) .
O3 Nb3 N7 87.1(2) .
O4 Nb3 N7 82.4(2) .
N8 Nb3 N7 86.5(3) .
N9 Nb3 N7 83.7(2) .
O3 Nb3 S8 100.96(14) .
O4 Nb3 S8 99.84(13) .
N8 Nb3 S8 90.3(3) .
N9 Nb3 S8 88.05(17) .
N7 Nb3 S8 171.42(18) .
O3 Nb3 Nb4 93.54(13) .
O4 Nb3 Nb4 46.40(12) .
N8 Nb3 Nb4 144.7(3) .
N9 Nb3 Nb4 97.06(16) .
N7 Nb3 Nb4 128.7(2) .
S8 Nb3 Nb4 54.47(5) .
O3 Nb3 Nb5 46.80(13) .
O4 Nb3 Nb5 93.25(12) .
N8 Nb3 Nb5 98.9(2) .
N9 Nb3 Nb5 143.00(16) .
N7 Nb3 Nb5 133.32(17) .
S8 Nb3 Nb5 55.07(4) .
Nb4 Nb3 Nb5 60.994(19) .
O2 Nb4 O4 93.35(17) .
O2 Nb4 N11 91.9(2) .
O4 Nb4 N11 167.3(2) .
O2 Nb4 N10 170.6(2) .
O4 Nb4 N10 88.2(2) .
N11 Nb4 N10 84.8(2) .
O2 Nb4 N12 88.8(2) .
O4 Nb4 N12 85.2(2) .
N11 Nb4 N12 83.4(3) .
N10 Nb4 N12 82.1(2) .
O2 Nb4 S8 101.59(13) .
O4 Nb4 S8 99.85(14) .
N11 Nb4 S8 90.4(2) .
N10 Nb4 S8 87.22(17) .
N12 Nb4 S8 168.08(19) .
O2 Nb4 Nb3 92.88(12) .
O4 Nb4 Nb3 45.97(13) .
N11 Nb4 Nb3 145.23(19) .
N10 Nb4 Nb3 94.80(16) .
N12 Nb4 Nb3 131.12(18) .
S8 Nb4 Nb3 54.90(5) .
O2 Nb4 Nb5 47.18(12) .
O4 Nb4 Nb5 92.92(12) .
N11 Nb4 Nb5 99.17(17) .
N10 Nb4 Nb5 142.00(17) .
N12 Nb4 Nb5 135.85(18) .
S8 Nb4 Nb5 55.16(4) .
Nb3 Nb4 Nb5 60.970(19) .
O3 Nb5 O2 91.33(17) .
O3 Nb5 N13 175.9(2) .
O2 Nb5 N13 91.7(2) .
O3 Nb5 N14 89.4(2) .
O2 Nb5 N14 178.7(2) .
N13 Nb5 N14 87.7(2) .
O3 Nb5 S1 93.84(12) .
O2 Nb5 S1 93.67(12) .
N13 Nb5 S1 83.16(16) .
N14 Nb5 S1 87.35(16) .
O3 Nb5 S8 94.83(13) .
O2 Nb5 S8 94.62(12) .
N13 Nb5 S8 87.74(16) .
N14 Nb5 S8 84.26(16) .
S1 Nb5 S8 167.86(6) .
O3 Nb5 Nb3 42.55(12) .
O2 Nb5 Nb3 87.11(11) .
N13 Nb5 Nb3 140.48(16) .
N14 Nb5 Nb3 92.69(16) .
S1 Nb5 Nb3 136.35(5) .
S8 Nb5 Nb3 53.09(4) .
O3 Nb5 Nb4 87.95(12) .
O2 Nb5 Nb4 42.51(11) .
N13 Nb5 Nb4 96.17(17) .
N14 Nb5 Nb4 136.48(16) .
S1 Nb5 Nb4 136.18(5) .
S8 Nb5 Nb4 52.77(4) .
Nb3 Nb5 Nb4 58.037(19) .
O3 Nb5 Nb1 86.33(13) .
O2 Nb5 Nb1 41.95(11) .
N13 Nb5 Nb1 94.03(16) .
N14 Nb5 Nb1 139.19(16) .
S1 Nb5 Nb1 52.59(4) .
S8 Nb5 Nb1 136.54(5) .
Nb3 Nb5 Nb1 110.43(2) .
Nb4 Nb5 Nb1 83.95(2) .
O3 Nb5 Nb2 42.06(12) .
O2 Nb5 Nb2 87.33(12) .
N13 Nb5 Nb2 135.32(16) .
N14 Nb5 Nb2 93.91(17) .
S1 Nb5 Nb2 52.40(4) .
S8 Nb5 Nb2 136.89(5) .
Nb3 Nb5 Nb2 84.11(2) .
Nb4 Nb5 Nb2 112.06(2) .
Nb1 Nb5 Nb2 57.482(19) .
Nb1 O1 Nb2 86.75(17) .
Nb1 O2 Nb4 168.4(2) .
Nb1 O2 Nb5 91.26(17) .
Nb4 O2 Nb5 90.31(17) .
Nb2 O3 Nb3 168.6(3) .
Nb2 O3 Nb5 91.55(17) .
Nb3 O3 Nb5 90.65(17) .
Nb3 O4 Nb4 87.63(17) .
Nb2 S1 Nb1 70.71(5) .
Nb2 S1 Nb5 72.74(5) .
Nb1 S1 Nb5 72.61(5) .
C1 N1 Nb1 156.7(9) .
N1 C1 S2 174.4(13) .
N1 C1 S2' 125.0(13) .
S2 C1 S2' 60.2(10) .
C1 S2 S2' 62.7(6) .
S2 S2' C1 57.1(8) .
C2 N2 Nb1 169.1(6) .
N2 C2 S3 177.2(7) .
C3 N3 Nb1 173.7(6) .
N3 C3 S4 177.6(7) .
N3 C3 S4' 158(3) .
S4 C3 S4' 24(2) .
S4' S4 C3 78.9(17) .
S4 S4' C3 77(2) .
C4 N4 Nb2 172.3(6) .
N4 C4 S5 178.7(8) .
C5 N5 Nb2 158.3(7) .
N5 C5 S6' 155.1(13) .
N5 C5 S6 174.7(12) .
S6' C5 S6 30.2(5) .
S6' S6 C5 74.9(8) .
S6 S6' C5 74.9(10) .
C6 N6 Nb2 173.8(6) .
N6 C6 S7 179.3(8) .
Nb4 S8 Nb3 70.63(5) .
Nb4 S8 Nb5 72.08(5) .
Nb3 S8 Nb5 71.84(5) .
C7 N7 Nb3 166.4(8) .
N7 C7 S9 178.3(9) .
C8 N8 C8' 56.9(12) .
C8 N8 Nb3 158.3(9) .
C8' N8 Nb3 137.4(14) .
C8' C8 N8 62.3(10) .
C8' C8 S10 106.6(12) .
N8 C8 S10 168.9(15) .
C8' C8 S10' 46.6(9) .
N8 C8 S10' 108.9(12) .
S10 C8 S10' 60.0(5) .
C8 C8' N8 60.8(11) .
C8 C8' S10' 101.4(14) .
N8 C8' S10' 162(2) .
C8 C8' S10 43.3(9) .
N8 C8' S10 104.1(15) .
S10' C8' S10 58.1(7) .
C8 S10 S10' 74.5(6) .
C8 S10 C8' 30.1(7) .
S10' S10 C8' 44.4(5) .
C8' S10' S10 77.5(10) .
C8' S10' C8 32.0(9) .
S10 S10' C8 45.5(4) .
C8' S10' C202 91.3(10) 4_665
S10 S10' C202 107.6(11) 4_665
C8 S10' C202 100.7(7) 4_665
C9 N9 Nb3 162.5(8) .
N9 C9 S11 171.8(10) .
N9 C9 S11' 146.7(11) .
S11 C9 S11' 41.5(6) .
S11' S11 C9 74.2(6) .
S11 S11' C9 64.3(7) .
C10 N10 Nb4 176.6(7) .
N10 C10 S12 178.3(8) .
C11 N11 Nb4 163.5(6) .
N11 C11 S13' 164.3(15) .
N11 C11 S13 172.8(12) .
S13' C11 S13 22.8(9) .
S13' S13 C11 75.7(14) .
S13 S13' C11 81.6(17) .
C12' N12 C12 38(3) .
C12' N12 Nb4 144(4) .
C12 N12 Nb4 176.6(10) .
C12' C12 N12 68(2) .
C12' C12 S14 108(3) .
N12 C12 S14 175.5(16) .
C12' C12 S14' 58(3) .
N12 C12 S14' 126.6(15) .
S14 C12 S14' 49.9(8) .
C12 C12' N12 74(3) .
C12 C12' S14' 98(4) .
N12 C12' S14' 172(6) .
C12 C12' S14 51(3) .
N12 C12' S14 125(5) .
S14' C12' S14 47.6(18) .
S14' S14 C12 74.0(9) .
S14' S14 C12' 53.0(15) .
C12 S14 C12' 21.0(16) .
S14 S14' C12' 79(3) .
S14 S14' C12 56.1(11) .
C12' S14' C12 23(3) .
C13 N13 Nb5 165.6(7) .
N13 C13 S15' 164.2(9) .
N13 C13 S15 165.9(9) .
S15' C13 S15 29.9(3) .
S15' S15 C13 73.5(5) .
S15 S15' C13 76.6(6) .
C14 N14 Nb5 170.5(7) .
N14 C14 S16 173.4(10) .
N14 C14 S16' 161.1(12) .
S16 C14 S16' 25.0(7) .
S16' S16 C14 78.4(11) .
S16 S16' C14 76.6(12) .
C152 N15 C151 113.2(10) .
C161 N16 C162 110.5(9) .
C171 N17 C172 122.2(15) .
C182 N18 C181 123.3(19) .
C192 N19 C191 131(2) .
C201 N20 C202 136(6) .
N20 C202 S10' 103.6(13) 4_566
O5 O5' O6' 137.0(15) .
O9 O8 O8 90(6) 3_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nb1 O2 1.946(4) .
Nb1 O1 2.037(4) .
Nb1 N2 2.169(6) .
Nb1 N3 2.190(6) .
Nb1 N1 2.201(6) .
Nb1 S1 2.4229(17) .
Nb1 Nb2 2.7995(8) .
Nb1 Nb5 2.9108(8) .
Nb2 O3 1.951(4) .
Nb2 O1 2.039(4) .
Nb2 N6 2.165(6) .
Nb2 N4 2.178(6) .
Nb2 N5 2.207(6) .
Nb2 S1 2.4153(17) .
Nb2 Nb5 2.9111(8) .
Nb3 O3 1.956(4) .
Nb3 O4 2.019(5) .
Nb3 N8 2.163(7) .
Nb3 N9 2.179(6) .
Nb3 N7 2.216(7) .
Nb3 S8 2.4339(18) .
Nb3 Nb4 2.8064(8) .
Nb3 Nb5 2.8923(8) .
Nb4 O2 1.955(4) .
Nb4 O4 2.034(4) .
Nb4 N11 2.141(6) .
Nb4 N10 2.192(6) .
Nb4 N12 2.192(6) .
Nb4 S8 2.4208(19) .
Nb4 Nb5 2.8930(8) .
Nb5 O3 2.108(4) .
Nb5 O2 2.122(4) .
Nb5 N13 2.172(6) .
Nb5 N14 2.173(6) .
Nb5 S1 2.4927(17) .
Nb5 S8 2.4955(18) .
N1 C1 1.122(13) .
C1 S2 1.697(13) .
C1 S2' 1.80(2) .
S2 S2' 1.76(3) .
N2 C2 1.175(9) .
C2 S3 1.616(8) .
N3 C3 1.155(9) .
C3 S4 1.635(8) .
C3 S4' 1.647(19) .
S4 S4' 0.68(6) .
N4 C4 1.155(9) .
C4 S5 1.619(7) .
N5 C5 1.169(11) .
C5 S6' 1.676(15) .
C5 S6 1.676(11) .
S6 S6' 0.873(16) .
N6 C6 1.154(9) .
C6 S7 1.645(8) .
N7 C7 1.175(11) .
C7 S9 1.662(9) .
N8 C8 1.245(15) .
N8 C8' 1.262(18) .
C8 C8' 1.19(3) .
C8 S10 1.634(13) .
C8 S10' 2.208(17) .
C8' S10' 1.637(16) .
C8' S10 2.28(2) .
S10 S10' 1.985(11) .
S10' C202 2.23(3) 4_665
N9 C9 1.133(10) .
C9 S11 1.655(9) .
C9 S11' 1.767(15) .
S11 S11' 1.217(19) .
N10 C10 1.153(9) .
C10 S12 1.618(8) .
N11 C11 1.153(9) .
C11 S13' 1.610(15) .
C11 S13 1.644(9) .
S13 S13' 0.64(3) .
N12 C12' 1.14(3) .
N12 C12 1.175(13) .
C12 C12' 0.75(7) .
C12 S14 1.622(12) .
C12 S14' 1.88(3) .
C12' S14' 1.62(2) .
C12' S14 1.99(5) .
S14 S14' 1.50(3) .
N13 C13 1.144(9) .
C13 S15' 1.679(9) .
C13 S15 1.704(9) .
S15 S15' 0.873(7) .
N14 C14 1.164(10) .
C14 S16 1.628(9) .
C14 S16' 1.639(15) .
S16 S16' 0.706(19) .
N15 C152 1.495(18) .
N15 C151 1.506(16) .
N16 C161 1.442(13) .
N16 C162 1.481(13) .
N17 C171 1.36(2) .
N17 C172 1.64(2) .
N18 C182 1.365(19) .
N18 C181 1.47(2) .
N19 C192 1.34(2) .
N19 C191 1.42(3) .
N20 C201 0.77(7) .
N20 C202 1.73(5) .
C202 S10' 2.23(3) 4_566
O5 O5' 1.20(3) .
O5' O6' 1.76(2) .
O8 O9 0.73(8) .
O8 O8 1.72(8) 3_566
