#------------------------------------------------------------------------------
#$Date: 2015-07-12 21:23:27 +0300 (Sun, 12 Jul 2015) $
#$Revision: 148159 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/74/7117485.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_7117485
loop_
_publ_author_name
'Willian X. C. Oliveira'
'Cynthia L. M. Pereira'
'Carlos B. Pinheiro'
'Joan Cano'
'Francesc Lloret'
'Miguel Julve'
_publ_section_title
;
 Relatively strong intramolecular antiferromagnetic coupling in a neutral
 CrIII2NbV2 heterobimetallic molecular square
;
_journal_name_full               Chem.Commun.
_journal_page_first              11806
_journal_paper_doi               10.1039/C5cc04285B
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C28 H60 Cr2 Nb2 O30 S10'
_chemical_formula_weight         1487.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-05-24 deposited with the CCDC.
2015-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                98.122(6)
_cell_angle_beta                 116.838(7)
_cell_angle_gamma                94.962(5)
_cell_formula_units_Z            1
_cell_length_a                   11.4285(7)
_cell_length_b                   12.1741(9)
_cell_length_c                   12.1850(10)
_cell_measurement_reflns_used    2232
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.5810
_cell_measurement_theta_min      2.3710
_cell_volume                     1475.7(2)
_computing_cell_refinement       'CysAlisPro 171.37.34b'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'CysAlisPro 171.37.34b'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SuperFlip (Palatinus & Chapius, 2007)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported S'
_diffrn_measurement_method       'ω and π scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0846
_diffrn_reflns_laue_measured_fraction_full 0.980
_diffrn_reflns_laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9435
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.630
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.171
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'Sun May 03 19:25:34 2015'
;
_exptl_crystal_colour            'Emerald Green'
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_description       Tabular
_exptl_crystal_F_000             758
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'Slow Diffusion'
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5834
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0689P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1532
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                4357
_reflns_number_total             5834
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc04285b2.cif
_cod_data_source_block           shelx_a
_cod_database_code               7117485
_shelx_shelxl_version_number     2014/7
_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   0.835
_shelx_estimated_absorpt_t_max   0.912
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 0.36408(3) 0.12906(3) 0.37404(3) 0.03553(16) Uani 1 1 d . . . . .
Cr1 Cr 0.61469(6) 0.16945(6) 0.70664(6) 0.0342(2) Uani 1 1 d . . . . .
S1 S 0.61264(13) 0.41468(10) 0.67203(12) 0.0506(3) Uani 1 1 d . . . . .
S3 S 0.88059(12) 0.15427(12) 0.93095(12) 0.0520(3) Uani 1 1 d . . . . .
S2 S 0.79411(12) 0.17664(12) 0.57432(12) 0.0528(3) Uani 1 1 d . . . . .
O10 O 0.3046(3) 0.2912(3) 0.3989(3) 0.0548(9) Uani 1 1 d . . . . .
O7 O 0.1895(3) 0.0972(3) 0.3820(3) 0.0527(9) Uani 1 1 d . . . . .
O9 O 0.1585(5) 0.3806(5) 0.4314(6) 0.1172(19) Uani 1 1 d . . . . .
O13 O 0.7422(3) 0.1865(3) 0.8883(3) 0.0518(9) Uani 1 1 d . . . . .
O11 O 0.5909(3) 0.3288(3) 0.7451(3) 0.0507(8) Uani 1 1 d . . . . .
O3 O 0.4953(3) 0.2035(3) 0.3235(4) 0.0576(9) Uani 1 1 d . . . . .
O4 O 0.5337(6) 0.2470(5) 0.1710(6) 0.135(2) Uani 1 1 d . . . . .
O2 O 0.4867(3) 0.1578(3) 0.5355(3) 0.0521(9) Uani 1 1 d . . . . .
O6 O 0.2467(3) 0.1393(3) 0.1773(3) 0.0579(10) Uani 1 1 d . . . . .
O1 O 0.3606(3) -0.0172(3) 0.3247(3) 0.0512(9) Uani 1 1 d . . . . .
O12 O 0.7644(3) 0.2280(3) 0.6798(3) 0.0456(8) Uani 1 1 d . . . . .
O5 O 0.2600(6) 0.1759(5) 0.0104(4) 0.1125(19) Uani 1 1 d . . . . .
O14 O 0.4734(4) 0.1244(4) 0.7477(5) 0.0875(14) Uani 1 1 d . . . . .
C6 C 0.7625(6) 0.5062(5) 0.7840(6) 0.081(2) Uani 1 1 d . . . . .
H6A H 0.7572 0.5306 0.8598 0.122 Uiso 1 1 calc R U . . .
H6B H 0.7748 0.5705 0.7505 0.122 Uiso 1 1 calc R U . . .
H6C H 0.8364 0.4669 0.8020 0.122 Uiso 1 1 calc R U . . .
O8 O 0.0290(5) 0.1658(5) 0.4128(5) 0.1158(19) Uani 1 1 d . . . . .
C8 C 0.9614(5) 0.1559(6) 0.6576(6) 0.0787(19) Uani 1 1 d . . . . .
H8A H 1.0160 0.2256 0.7114 0.118 Uiso 1 1 calc R U . . .
H8B H 0.9927 0.1305 0.5989 0.118 Uiso 1 1 calc R U . . .
H8C H 0.9658 0.1004 0.7074 0.118 Uiso 1 1 calc R U . . .
C5 C 0.4971(6) 0.5041(5) 0.6659(6) 0.0729(18) Uani 1 1 d . . . . .
H5A H 0.4086 0.4614 0.6212 0.109 Uiso 1 1 calc R U . . .
H5B H 0.5044 0.5630 0.6234 0.109 Uiso 1 1 calc R U . . .
H5C H 0.5156 0.5367 0.7497 0.109 Uiso 1 1 calc R U . . .
C7 C 0.8203(7) 0.2945(6) 0.5132(6) 0.0819(19) Uani 1 1 d . . . . .
H7A H 0.7378 0.3212 0.4710 0.123 Uiso 1 1 calc R U . . .
H7B H 0.8531 0.2730 0.4547 0.123 Uiso 1 1 calc R U . . .
H7C H 0.8842 0.3532 0.5806 0.123 Uiso 1 1 calc R U . . .
C9 C 0.9899(6) 0.2853(5) 0.9940(6) 0.085(2) Uani 1 1 d . . . . .
H9A H 0.9884 0.3189 0.9267 0.128 Uiso 1 1 calc R U . . .
H9B H 1.0787 0.2737 1.0464 0.128 Uiso 1 1 calc R U . . .
H9C H 0.9620 0.3344 1.0431 0.128 Uiso 1 1 calc R U . . .
C10 C 0.9130(6) 0.1068(6) 1.0710(5) 0.080(2) Uani 1 1 d . . . . .
H10A H 0.8924 0.1597 1.1232 0.121 Uiso 1 1 calc R U . . .
H10B H 1.0053 0.1003 1.1149 0.121 Uiso 1 1 calc R U . . .
H10C H 0.8590 0.0347 1.0509 0.121 Uiso 1 1 calc R U . . .
C4 C 0.2006(6) 0.2954(6) 0.4128(5) 0.0694(17) Uani 1 1 d . . . . .
C1 C 0.4590(7) 0.2119(5) 0.2081(7) 0.0726(17) Uani 1 1 d . . . . .
C2 C 0.3092(7) 0.1727(5) 0.1205(6) 0.0671(16) Uani 1 1 d . . . . .
C3 C 0.1299(6) 0.1791(6) 0.4031(5) 0.0662(17) Uani 1 1 d . . . . .
O15 O 1.0813(8) 0.4467(7) 0.8335(7) 0.171(3) Uani 1 1 d . . . . .
C13 C 1.1581(11) 0.5384(10) 0.6948(10) 0.177(5) Uani 1 1 d . . . . .
H13A H 1.0698 0.5152 0.6261 0.266 Uiso 1 1 calc R U . A 1
H13B H 1.2105 0.4810 0.6943 0.266 Uiso 1 1 calc R U . A 1
H13C H 1.1981 0.6072 0.6864 0.266 Uiso 1 1 calc R U . A 1
C12 C 1.3265(12) 0.5590(18) 0.9384(12) 0.271(9) Uani 1 1 d . . . . .
H12A H 1.3378 0.5653 1.0222 0.407 Uiso 1 1 calc R U . B 1
H12B H 1.3812 0.6217 0.9353 0.407 Uiso 1 1 calc R U . B 1
H12C H 1.3521 0.4902 0.9147 0.407 Uiso 1 1 calc R U . B 1
S5B S 1.1512(5) 0.5588(7) 0.8292(5) 0.099(3) Uani 0.491(13) 1 d . . P C 1
S5A S 1.1928(8) 0.4820(9) 0.8258(7) 0.146(4) Uani 0.509(13) 1 d . . P C 2
S4A S 0.3473(5) 0.1185(5) 0.7056(5) 0.071(2) Uiso 0.321(5) 1 d . . P . .
C11A C 0.269(2) 0.024(2) 0.748(2) 0.047(5) Uiso 0.321(5) 1 d . . P . .
H11A H 0.2503 -0.0486 0.6945 0.070 Uiso 0.321(5) 1 calc R U P . .
H11B H 0.1878 0.0460 0.7398 0.070 Uiso 0.321(5) 1 calc R U P . .
H11C H 0.3255 0.0192 0.8335 0.070 Uiso 0.321(5) 1 calc R U P . .
C12A C 0.326(3) 0.228(3) 0.772(3) 0.109(9) Uiso 0.321(5) 1 d . . P . .
H12D H 0.3963 0.2491 0.8568 0.163 Uiso 0.321(5) 1 calc R U P . .
H12E H 0.2420 0.2144 0.7721 0.163 Uiso 0.321(5) 1 calc R U P . .
H12F H 0.3262 0.2869 0.7277 0.163 Uiso 0.321(5) 1 calc R U P . .
S4B S 0.4106(4) 0.0334(4) 0.7617(4) 0.0715(17) Uiso 0.394(6) 1 d . . P . .
C12B C 0.237(2) 0.050(2) 0.710(2) 0.104(9) Uiso 0.394(6) 1 d . . P . .
H12G H 0.2318 0.1027 0.7739 0.155 Uiso 0.394(6) 1 calc R U P . .
H12H H 0.1845 -0.0213 0.6962 0.155 Uiso 0.394(6) 1 calc R U P . .
H12I H 0.2038 0.0781 0.6337 0.155 Uiso 0.394(6) 1 calc R U P . .
C11B C 0.4686(19) 0.0364(17) 0.9221(16) 0.098(6) Uiso 0.394(6) 1 d . . P . .
H11D H 0.5094 0.1118 0.9688 0.147 Uiso 0.394(6) 1 calc R U P . .
H11E H 0.5328 -0.0129 0.9493 0.147 Uiso 0.394(6) 1 calc R U P . .
H11F H 0.3953 0.0119 0.9363 0.147 Uiso 0.394(6) 1 calc R U P . .
S4C S 0.4328(5) 0.1305(5) 0.8269(5) 0.062(2) Uiso 0.273(5) 1 d . . P . .
C12C C 0.292(4) -0.002(3) 0.772(3) 0.103(14) Uiso 0.273(5) 1 d . . P . .
H12J H 0.2570 -0.0306 0.6833 0.154 Uiso 0.273(5) 1 calc R U P . .
H12K H 0.2211 0.0195 0.7878 0.154 Uiso 0.273(5) 1 calc R U P . .
H12L H 0.3281 -0.0597 0.8170 0.154 Uiso 0.273(5) 1 calc R U P . .
C11C C 0.362(3) 0.256(2) 0.840(3) 0.083(8) Uiso 0.273(5) 1 d . . P . .
H11G H 0.4198 0.3203 0.8450 0.125 Uiso 0.273(5) 1 calc R U P . .
H11H H 0.3514 0.2649 0.9147 0.125 Uiso 0.273(5) 1 calc R U P . .
H11I H 0.2765 0.2486 0.7680 0.125 Uiso 0.273(5) 1 calc R U 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'
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'
Cr Cr 0.3209 0.6236 '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
O2 Nb1 O1 102.74(14) . .
O2 Nb1 O7 102.94(14) . .
O1 Nb1 O7 92.28(15) . .
O2 Nb1 O3 91.77(16) . .
O1 Nb1 O3 101.82(15) . .
O7 Nb1 O3 156.91(14) . .
O2 Nb1 O10 90.52(13) . .
O1 Nb1 O10 162.82(14) . .
O7 Nb1 O10 73.90(14) . .
O3 Nb1 O10 88.46(14) . .
O2 Nb1 O6 163.26(15) . .
O1 Nb1 O6 89.03(14) . .
O7 Nb1 O6 88.23(13) . .
O3 Nb1 O6 73.99(14) . .
O10 Nb1 O6 80.54(13) . .
O2 Cr1 O1 91.97(13) . 2_656
O2 Cr1 O14 90.50(18) . .
O1 Cr1 O14 91.79(18) 2_656 .
O2 Cr1 O12 93.24(14) . .
O1 Cr1 O12 92.52(14) 2_656 .
O14 Cr1 O12 174.19(17) . .
O2 Cr1 O13 176.82(14) . .
O1 Cr1 O13 90.46(14) 2_656 .
O14 Cr1 O13 87.37(18) . .
O12 Cr1 O13 88.70(14) . .
O2 Cr1 O11 89.67(13) . .
O1 Cr1 O11 178.21(13) 2_656 .
O14 Cr1 O11 87.49(18) . .
O12 Cr1 O11 88.09(14) . .
O13 Cr1 O11 87.87(14) . .
O11 S1 C5 102.7(3) . .
O11 S1 C6 104.2(2) . .
C5 S1 C6 99.4(3) . .
O13 S3 C10 103.3(3) . .
O13 S3 C9 104.0(3) . .
C10 S3 C9 100.1(3) . .
O12 S2 C7 103.2(3) . .
O12 S2 C8 102.9(2) . .
C7 S2 C8 99.2(3) . .
C4 O10 Nb1 118.7(4) . .
C3 O7 Nb1 121.5(4) . .
S3 O13 Cr1 121.17(19) . .
S1 O11 Cr1 119.96(19) . .
C1 O3 Nb1 121.3(4) . .
Nb1 O2 Cr1 173.1(2) . .
C2 O6 Nb1 117.7(4) . .
Nb1 O1 Cr1 170.85(19) . 2_656
S2 O12 Cr1 125.70(18) . .
S4C O14 S4A 63.5(4) . .
S4C O14 S4B 58.4(4) . .
S4A O14 S4B 64.2(3) . .
S4C O14 Cr1 148.1(4) . .
S4A O14 Cr1 141.0(4) . .
S4B O14 Cr1 141.2(4) . .
S1 C6 H6A 109.5 . .
S1 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
S1 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
S2 C8 H8A 109.5 . .
S2 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
S2 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
S1 C5 H5A 109.5 . .
S1 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
S1 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
S2 C7 H7A 109.5 . .
S2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
S2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
S3 C9 H9A 109.5 . .
S3 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
S3 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
S3 C10 H10A 109.5 . .
S3 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
S3 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O9 C4 O10 125.6(7) . .
O9 C4 C3 121.5(6) . .
O10 C4 C3 112.8(5) . .
O4 C1 O3 124.3(7) . .
O4 C1 C2 122.2(7) . .
O3 C1 C2 113.5(5) . .
O5 C2 O6 125.7(6) . .
O5 C2 C1 121.4(6) . .
O6 C2 C1 112.9(5) . .
O8 C3 O7 124.6(7) . .
O8 C3 C4 122.6(6) . .
O7 C3 C4 112.9(5) . .
S5B C13 H13A 109.5 . .
S5B C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
S5B C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
S5B C12 H12A 109.5 . .
S5B C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
S5B C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O15 S5B C13 106.4(6) . .
O15 S5B C12 102.4(8) . .
C13 S5B C12 99.4(7) . .
O15 S5A C12 125.4(10) . .
O15 S5A C13 112.3(7) . .
C12 S5A C13 106.4(9) . .
O14 S4A S4C 56.7(4) . .
O14 S4A S4B 59.9(3) . .
S4C S4A S4B 55.1(3) . .
O14 S4A C12A 106.9(12) . .
S4C S4A C12A 74.5(11) . .
S4B S4A C12A 127.1(12) . .
O14 S4A C11A 117.8(10) . .
S4C S4A C11A 78.9(9) . .
S4B S4A C11A 59.3(9) . .
C12A S4A C11A 99.0(15) . .
S4A C11A H11A 109.5 . .
S4A C11A H11B 109.5 . .
H11A C11A H11B 109.5 . .
S4A C11A H11C 109.5 . .
H11A C11A H11C 109.5 . .
H11B C11A H11C 109.5 . .
S4A C12A H12D 109.5 . .
S4A C12A H12E 109.5 . .
H12D C12A H12E 109.5 . .
S4A C12A H12F 109.5 . .
H12D C12A H12F 109.5 . .
H12E C12A H12F 109.5 . .
S4C S4B O14 56.9(4) . .
S4C S4B S4A 59.8(4) . .
O14 S4B S4A 55.9(3) . .
S4C S4B C11B 65.9(7) . .
O14 S4B C11B 109.2(8) . .
S4A S4B C11B 121.4(7) . .
S4C S4B C12B 82.4(8) . .
O14 S4B C12B 108.0(9) . .
S4A S4B C12B 52.3(8) . .
C11B S4B C12B 101.7(10) . .
S4B C12B H12G 109.5 . .
S4B C12B H12H 109.5 . .
H12G C12B H12H 109.5 . .
S4B C12B H12I 109.5 . .
H12G C12B H12I 109.5 . .
H12H C12B H12I 109.5 . .
S4B C11B H11D 109.5 . .
S4B C11B H11E 109.5 . .
H11D C11B H11E 109.5 . .
S4B C11B H11F 109.5 . .
H11D C11B H11F 109.5 . .
H11E C11B H11F 109.5 . .
O14 S4C S4B 64.7(4) . .
O14 S4C S4A 59.8(4) . .
S4B S4C S4A 65.1(4) . .
O14 S4C C11C 113.3(11) . .
S4B S4C C11C 144.1(10) . .
S4A S4C C11C 82.8(9) . .
O14 S4C C12C 106.9(11) . .
S4B S4C C12C 47.1(11) . .
S4A S4C C12C 69.5(10) . .
C11C S4C C12C 108.0(15) . .
S4C C12C H12J 109.5 . .
S4C C12C H12K 109.5 . .
H12J C12C H12K 109.5 . .
S4C C12C H12L 109.5 . .
H12J C12C H12L 109.5 . .
H12K C12C H12L 109.5 . .
S4C C11C H11G 109.5 . .
S4C C11C H11H 109.5 . .
H11G C11C H11H 109.5 . .
S4C C11C H11I 109.5 . .
H11G C11C H11I 109.5 . .
H11H C11C H11I 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nb1 O2 1.786(3) .
Nb1 O1 1.789(3) .
Nb1 O7 2.048(3) .
Nb1 O3 2.051(4) .
Nb1 O10 2.168(3) .
Nb1 O6 2.184(3) .
Cr1 O2 1.906(3) .
Cr1 O1 1.910(3) 2_656
Cr1 O14 1.952(4) .
Cr1 O12 1.976(3) .
Cr1 O13 1.993(3) .
Cr1 O11 2.002(3) .
S1 O11 1.538(3) .
S1 C5 1.765(5) .
S1 C6 1.780(5) .
S3 O13 1.532(3) .
S3 C10 1.768(6) .
S3 C9 1.772(6) .
S2 O12 1.536(3) .
S2 C7 1.770(6) .
S2 C8 1.775(5) .
O10 C4 1.278(7) .
O7 C3 1.314(7) .
O9 C4 1.216(7) .
O3 C1 1.296(7) .
O4 C1 1.206(7) .
O6 C2 1.277(7) .
O1 Cr1 1.910(3) 2_656
O5 C2 1.206(7) .
O14 S4C 1.242(7) .
O14 S4A 1.284(6) .
O14 S4B 1.341(6) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
O8 C3 1.212(7) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C4 C3 1.530(9) .
C1 C2 1.537(9) .
O15 S5A 1.357(10) .
O15 S5B 1.540(10) .
C13 S5B 1.660(11) .
C13 S5A 1.721(11) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C12 S5A 1.610(14) .
C12 S5B 1.837(14) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
S4A S4C 1.330(7) .
S4A S4B 1.395(6) .
S4A C12A 1.55(3) .
S4A C11A 1.67(2) .
C11A H11A 0.9600 .
C11A H11B 0.9600 .
C11A H11C 0.9600 .
C12A H12D 0.9600 .
C12A H12E 0.9600 .
C12A H12F 0.9600 .
S4B S4C 1.262(7) .
S4B C11B 1.752(17) .
S4B C12B 1.83(2) .
C12B H12G 0.9600 .
C12B H12H 0.9600 .
C12B H12I 0.9600 .
C11B H11D 0.9600 .
C11B H11E 0.9600 .
C11B H11F 0.9600 .
S4C C11C 1.81(3) .
S4C C12C 1.98(4) .
C12C H12J 0.9600 .
C12C H12K 0.9600 .
C12C H12L 0.9600 .
C11C H11G 0.9600 .
C11C H11H 0.9600 .
C11C H11I 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C6 H6B O10 0.96 2.57 3.460(7) 154.1 2_666
C8 H8B O8 0.96 2.57 3.416(9) 147.5 1_655
C8 H8C O7 0.96 2.63 3.257(8) 123.6 2_656
C9 H9A O15 0.96 2.48 3.369(9) 154.2 .
C9 H9B O5 0.96 2.65 3.402(9) 135.8 1_656
C9 H9C S5B 0.96 2.71 3.654(10) 169.8 2_767
C10 H10B O6 0.96 2.49 3.393(7) 156.9 1_656
C10 H10C O5 0.96 2.63 3.582(9) 171.0 2_656
C12 H12A O11 0.96 2.66 3.553(14) 155.5 2_767
C12 H12B O4 0.96 2.58 3.474(17) 155.9 2_766
