#------------------------------------------------------------------------------
#$Date: 2019-09-04 09:48:35 +0300 (Wed, 04 Sep 2019) $
#$Revision: 217963 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/36/7233634.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_7233634
loop_
_publ_author_name
'Khadija Hakouk'
'Olivier Oms'
'Anne Dolbecq'
'Jerome Marrot'
'Ali Saad'
'Pierre Mialane'
'Houda El Bekkachi'
'Stephane Jobic'
'Philippe Deniard'
'Remi Dessapt'
_publ_section_title
;
 New photoresponsive charge-transfer spiropyran/polyoxometalate assemblies
 with highly tunable optical properties
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1628
_journal_page_last               1641
_journal_paper_doi               10.1039/C3TC31992J
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C84 H104 Mo8 N8 O32 S2'
_chemical_formula_weight         2569.39
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                108.644(7)
_cell_angle_beta                 96.689(8)
_cell_angle_gamma                90.338(7)
_cell_formula_units_Z            1
_cell_length_a                   11.547(4)
_cell_length_b                   12.049(4)
_cell_length_c                   18.237(6)
_cell_measurement_reflns_used    5734
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      30.41
_cell_measurement_theta_min      1.19
_cell_volume                     2385.3(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean 512x512
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_sigmaI/netI    0.1027
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18363
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.41
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    1.144
_exptl_absorpt_correction_T_max  0.8942
_exptl_absorpt_correction_T_min  0.8035
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.462
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         13288
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1266
_refine_ls_R_factor_gt           0.0656
_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)+(0.1008P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1636
_refine_ls_wR_factor_ref         0.1991
_reflns_number_gt                7448
_reflns_number_total             13288
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            1000003.cif
_cod_data_source_block           PCOD1000003
_cod_original_cell_volume        2385.1(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7233634
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.50004(5) 0.22059(5) 0.12096(3) 0.02960(15) Uani 1 1 d . . .
Mo2 Mo 0.65085(4) 0.03677(4) 0.00511(3) 0.02440(14) Uani 1 1 d . . .
Mo3 Mo 0.51796(5) -0.05295(5) 0.14311(3) 0.03179(15) Uani 1 1 d . . .
Mo4 Mo 0.32577(5) 0.23869(5) -0.02717(4) 0.03267(16) Uani 1 1 d . . .
O1 O 0.7366(4) 0.1475(4) 0.0014(3) 0.0390(11) Uani 1 1 d . . .
O2 O 0.4174(4) 0.3476(4) -0.0305(3) 0.0437(12) Uani 1 1 d . . .
O3 O 0.5889(4) 0.3242(4) 0.1100(3) 0.0373(11) Uani 1 1 d . . .
O4 O 0.4248(4) -0.1620(5) 0.1430(3) 0.0462(13) Uani 1 1 d . . .
O5 O 0.6165(4) 0.0953(4) 0.1113(2) 0.0300(10) Uani 1 1 d . . .
O6 O 0.5497(5) 0.0280(5) 0.2372(3) 0.0552(15) Uani 1 1 d . . .
O7 O 0.3528(4) 0.2612(4) 0.0819(3) 0.0353(11) Uani 1 1 d . . .
O8 O 0.3407(4) 0.1309(4) -0.1275(3) 0.0367(11) Uani 1 1 d . . .
O9 O 0.4840(3) 0.1086(3) -0.0096(2) 0.0245(9) Uani 1 1 d . . .
O10 O 0.6000(4) -0.0419(4) -0.1042(2) 0.0306(10) Uani 1 1 d . . .
O11 O 0.4938(5) 0.2589(5) 0.2176(3) 0.0498(14) Uani 1 1 d . . .
O12 O 0.7486(4) -0.0680(4) 0.0182(3) 0.0325(10) Uani 1 1 d . . .
O13 O 0.1905(4) 0.2899(5) -0.0378(3) 0.0561(15) Uani 1 1 d . . .
N1A N 0.9360(5) 0.1421(5) 0.1839(3) 0.0376(13) Uani 1 1 d . . .
N2A N 0.8020(5) 0.5959(5) 0.2662(3) 0.0360(13) Uani 1 1 d . . .
O1A O 0.9417(4) 0.4576(4) 0.2260(3) 0.0401(11) Uani 1 1 d . . .
C1A C 0.8547(6) 0.4975(6) 0.2817(4) 0.0347(15) Uani 1 1 d . . .
C2A C 0.7716(6) 0.3975(7) 0.2711(4) 0.0433(18) Uani 1 1 d . . .
H2A H 0.6977 0.4150 0.2860 0.052 Uiso 1 1 calc R . .
C3A C 0.7945(6) 0.2847(6) 0.2421(4) 0.0395(16) Uani 1 1 d . . .
H3A H 0.7423 0.2261 0.2427 0.047 Uiso 1 1 calc R . .
C4A C 0.9019(6) 0.2565(6) 0.2099(4) 0.0350(15) Uani 1 1 d . . .
C5A C 0.9707(6) 0.3439(6) 0.2009(4) 0.0353(15) Uani 1 1 d . . .
C6A C 1.0680(6) 0.3166(7) 0.1623(4) 0.0425(17) Uani 1 1 d . . .
H6A H 1.1141 0.3753 0.1556 0.051 Uiso 1 1 calc R . .
C7A C 1.0953(7) 0.2022(8) 0.1342(5) 0.054(2) Uani 1 1 d . . .
H7A H 1.1600 0.1831 0.1074 0.064 Uiso 1 1 calc R . .
C8A C 1.0295(7) 0.1144(7) 0.1447(5) 0.050(2) Uani 1 1 d . . .
C9A C 1.0576(9) -0.0123(8) 0.1143(7) 0.086(3) Uani 1 1 d . . .
H9A1 H 1.0515 -0.0481 0.1538 0.129 Uiso 1 1 calc R . .
H9A2 H 1.1357 -0.0181 0.1006 0.129 Uiso 1 1 calc R . .
H9A3 H 1.0037 -0.0518 0.0690 0.129 Uiso 1 1 calc R . .
C10A C 0.8715(7) 0.0514(6) 0.2028(5) 0.0463(18) Uani 1 1 d . . .
H10A H 0.9131 -0.0196 0.1900 0.070 Uiso 1 1 calc R . .
H10B H 0.7954 0.0371 0.1733 0.070 Uiso 1 1 calc R . .
H10C H 0.8639 0.0775 0.2575 0.070 Uiso 1 1 calc R . .
C11A C 0.9225(7) 0.5526(7) 0.3663(4) 0.0478(19) Uani 1 1 d . . .
C12A C 0.9429(7) 0.6760(7) 0.3684(4) 0.0410(17) Uani 1 1 d . . .
C13A C 1.0166(9) 0.7617(9) 0.4179(5) 0.068(3) Uani 1 1 d . . .
H13A H 1.0671 0.7463 0.4568 0.082 Uiso 1 1 calc R . .
C14A C 1.0167(10) 0.8717(8) 0.4106(6) 0.079(3) Uani 1 1 d . . .
H14A H 1.0670 0.9314 0.4446 0.094 Uiso 1 1 calc R . .
C15A C 0.9429(10) 0.8926(8) 0.3533(6) 0.073(3) Uani 1 1 d . . .
H15A H 0.9441 0.9673 0.3487 0.088 Uiso 1 1 calc R . .
C16A C 0.8673(7) 0.8087(7) 0.3026(5) 0.050(2) Uani 1 1 d . . .
H16A H 0.8170 0.8252 0.2641 0.061 Uiso 1 1 calc R . .
C17A C 0.8673(6) 0.6965(6) 0.3098(4) 0.0360(15) Uani 1 1 d . . .
C18A C 1.0333(8) 0.4866(9) 0.3790(5) 0.077(3) Uani 1 1 d . . .
H18A H 1.0815 0.4828 0.3389 0.116 Uiso 1 1 calc R . .
H18B H 1.0114 0.4086 0.3770 0.116 Uiso 1 1 calc R . .
H18C H 1.0758 0.5274 0.4290 0.116 Uiso 1 1 calc R . .
C19A C 0.8412(9) 0.5479(8) 0.4240(5) 0.067(3) Uani 1 1 d . . .
H19A H 0.8767 0.5906 0.4758 0.100 Uiso 1 1 calc R . .
H19B H 0.8258 0.4677 0.4202 0.100 Uiso 1 1 calc R . .
H19C H 0.7693 0.5823 0.4129 0.100 Uiso 1 1 calc R . .
C20A C 0.7479(7) 0.5843(7) 0.1882(4) 0.0457(18) Uani 1 1 d . . .
H20A H 0.6960 0.6469 0.1904 0.069 Uiso 1 1 calc R . .
H20B H 0.7046 0.5104 0.1664 0.069 Uiso 1 1 calc R . .
H20C H 0.8071 0.5878 0.1561 0.069 Uiso 1 1 calc R . .
N1B N 0.2417(4) -0.3838(4) 0.0856(3) 0.0273(11) Uani 1 1 d . . .
N2B N 0.4178(5) -0.4234(5) 0.3673(3) 0.0448(15) Uani 1 1 d . . .
O1B O 0.2720(4) -0.3674(4) 0.2883(3) 0.0390(11) Uani 1 1 d . . .
C1B C 0.3981(6) -0.3599(6) 0.3103(4) 0.0346(15) Uani 1 1 d . . .
C2B C 0.4574(6) -0.4146(7) 0.2400(4) 0.0449(19) Uani 1 1 d . . .
H2B H 0.5318 -0.4418 0.2469 0.054 Uiso 1 1 calc R . .
C3B C 0.4083(6) -0.4266(7) 0.1668(4) 0.0435(18) Uani 1 1 d . . .
H3B H 0.4491 -0.4593 0.1245 0.052 Uiso 1 1 calc R . .
C4B C 0.2930(5) -0.3882(6) 0.1555(4) 0.0315(14) Uani 1 1 d . . .
C5B C 0.2279(5) -0.3610(6) 0.2180(4) 0.0324(14) Uani 1 1 d . . .
C6B C 0.1127(6) -0.3297(7) 0.2086(4) 0.0420(17) Uani 1 1 d . . .
H6B H 0.0686 -0.3099 0.2501 0.050 Uiso 1 1 calc R . .
C7B C 0.0666(6) -0.3290(7) 0.1362(4) 0.0423(17) Uani 1 1 d . . .
H7B H -0.0109 -0.3098 0.1288 0.051 Uiso 1 1 calc R . .
C8B C 0.1297(6) -0.3555(6) 0.0738(4) 0.0327(14) Uani 1 1 d . . .
C9B C 0.0759(6) -0.3569(7) -0.0040(4) 0.0449(18) Uani 1 1 d . . .
H9B1 H 0.1176 -0.3014 -0.0202 0.067 Uiso 1 1 calc R . .
H9B2 H -0.0040 -0.3363 -0.0017 0.067 Uiso 1 1 calc R . .
H9B3 H 0.0793 -0.4340 -0.0408 0.067 Uiso 1 1 calc R . .
C10B C 0.3133(6) -0.4041(6) 0.0211(4) 0.0351(15) Uani 1 1 d . . .
H10D H 0.3046 -0.4851 -0.0107 0.053 Uiso 1 1 calc R . .
H10E H 0.3938 -0.3847 0.0420 0.053 Uiso 1 1 calc R . .
H10F H 0.2880 -0.3557 -0.0100 0.053 Uiso 1 1 calc R . .
C11B C 0.4368(6) -0.2335(6) 0.3573(4) 0.0386(16) Uani 1 1 d . . .
C12B C 0.4145(6) -0.2268(7) 0.4368(4) 0.0407(17) Uani 1 1 d . . .
C13B C 0.4039(8) -0.1321(8) 0.5014(4) 0.059(2) Uani 1 1 d . . .
H13B H 0.4090 -0.0565 0.4987 0.071 Uiso 1 1 calc R . .
C14B C 0.3857(9) -0.1499(10) 0.5701(5) 0.078(3) Uani 1 1 d . . .
H14B H 0.3768 -0.0864 0.6140 0.093 Uiso 1 1 calc R . .
C15B C 0.3805(10) -0.2629(11) 0.5735(5) 0.086(3) Uani 1 1 d . . .
H15B H 0.3724 -0.2741 0.6208 0.103 Uiso 1 1 calc R . .
C16B C 0.3872(8) -0.3588(9) 0.5089(5) 0.069(3) Uani 1 1 d . . .
H16B H 0.3809 -0.4342 0.5118 0.083 Uiso 1 1 calc R . .
C17B C 0.4035(6) -0.3413(7) 0.4391(4) 0.0438(18) Uani 1 1 d . . .
C18B C 0.3783(8) -0.1420(7) 0.3268(5) 0.056(2) Uani 1 1 d . . .
H18D H 0.2983 -0.1380 0.3366 0.084 Uiso 1 1 calc R . .
H18E H 0.3816 -0.1630 0.2717 0.084 Uiso 1 1 calc R . .
H18F H 0.4179 -0.0670 0.3528 0.084 Uiso 1 1 calc R . .
C19B C 0.5715(8) -0.2164(10) 0.3567(6) 0.083(3) Uani 1 1 d . . .
H19D H 0.5959 -0.1360 0.3841 0.124 Uiso 1 1 calc R . .
H19E H 0.5884 -0.2367 0.3038 0.124 Uiso 1 1 calc R . .
H19F H 0.6127 -0.2661 0.3818 0.124 Uiso 1 1 calc R . .
C20B C 0.3737(8) -0.5433(7) 0.3469(5) 0.062(2) Uani 1 1 d . . .
H20D H 0.4061 -0.5764 0.3858 0.094 Uiso 1 1 calc R . .
H20E H 0.3956 -0.5880 0.2971 0.094 Uiso 1 1 calc R . .
H20F H 0.2902 -0.5450 0.3443 0.094 Uiso 1 1 calc R . .
S1A S 0.2005(3) 0.2102(3) 0.3665(2) 0.0682(9) Uani 0.75 1 d P . .
S1B S 0.1935(11) 0.1076(12) 0.3439(8) 0.087(3) Uani 0.25 1 d P . .
C21 C 0.2976(9) 0.1366(10) 0.2950(6) 0.084(3) Uani 1 1 d . . .
C22 C 0.2491(11) 0.1523(13) 0.4403(7) 0.111(5) Uani 1 1 d . . .
O14 O 0.0822(6) 0.1599(8) 0.3321(5) 0.106(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
S S 0.1246 0.1234 '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'
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
O11 Mo1 O3 105.1(3) . .
O11 Mo1 O7 103.2(2) . .
O3 Mo1 O7 101.2(2) . .
O11 Mo1 O5 98.7(2) . .
O3 Mo1 O5 97.5(2) . .
O7 Mo1 O5 146.18(18) . .
O11 Mo1 O9 160.5(2) . .
O3 Mo1 O9 93.58(19) . .
O7 Mo1 O9 77.94(16) . .
O5 Mo1 O9 72.98(15) . .
O11 Mo1 O10 89.3(2) . 2_655
O3 Mo1 O10 163.18(18) . 2_655
O7 Mo1 O10 83.41(17) . 2_655
O5 Mo1 O10 71.31(16) . 2_655
O9 Mo1 O10 71.39(14) . 2_655
O11 Mo1 Mo2 133.10(18) . .
O3 Mo1 Mo2 85.33(15) . .
O7 Mo1 Mo2 119.69(14) . .
O5 Mo1 Mo2 34.48(12) . .
O9 Mo1 Mo2 41.75(9) . .
O10 Mo1 Mo2 78.41(10) 2_655 .
O1 Mo2 O12 104.4(2) . .
O1 Mo2 O5 101.0(2) . .
O12 Mo2 O5 96.77(19) . .
O1 Mo2 O10 101.5(2) . .
O12 Mo2 O10 96.71(19) . .
O5 Mo2 O10 149.89(18) . .
O1 Mo2 O9 99.21(19) . .
O12 Mo2 O9 156.39(18) . .
O5 Mo2 O9 78.63(16) . .
O10 Mo2 O9 78.26(16) . .
O1 Mo2 O9 174.92(18) . 2_655
O12 Mo2 O9 80.66(17) . 2_655
O5 Mo2 O9 77.81(16) . 2_655
O10 Mo2 O9 77.99(16) . 2_655
O9 Mo2 O9 75.73(16) . 2_655
O1 Mo2 Mo3 90.22(17) . 2_655
O12 Mo2 Mo3 132.68(15) . 2_655
O5 Mo2 Mo3 124.68(13) . 2_655
O10 Mo2 Mo3 35.97(12) . 2_655
O9 Mo2 Mo3 46.06(10) . 2_655
O9 Mo2 Mo3 86.47(10) 2_655 2_655
O1 Mo2 Mo1 90.22(16) . .
O12 Mo2 Mo1 132.87(15) . .
O5 Mo2 Mo1 36.11(12) . .
O10 Mo2 Mo1 124.34(12) . .
O9 Mo2 Mo1 46.10(10) . .
O9 Mo2 Mo1 85.98(9) 2_655 .
Mo3 Mo2 Mo1 90.80(3) 2_655 .
O6 Mo3 O4 105.0(3) . .
O6 Mo3 O8 99.5(2) . 2_655
O4 Mo3 O8 102.1(2) . 2_655
O6 Mo3 O10 102.1(2) . 2_655
O4 Mo3 O10 97.2(2) . 2_655
O8 Mo3 O10 146.09(18) 2_655 2_655
O6 Mo3 O9 158.7(2) . 2_655
O4 Mo3 O9 96.2(2) . 2_655
O8 Mo3 O9 77.28(16) 2_655 2_655
O10 Mo3 O9 73.10(15) 2_655 2_655
O6 Mo3 O5 87.8(2) . .
O4 Mo3 O5 164.5(2) . .
O8 Mo3 O5 84.00(18) 2_655 .
O10 Mo3 O5 71.12(16) 2_655 .
O9 Mo3 O5 71.00(14) 2_655 .
O6 Mo3 Mo2 136.76(19) . 2_655
O4 Mo3 Mo2 86.21(17) . 2_655
O8 Mo3 Mo2 119.15(13) 2_655 2_655
O10 Mo3 Mo2 34.67(12) 2_655 2_655
O9 Mo3 Mo2 41.89(9) 2_655 2_655
O5 Mo3 Mo2 78.42(10) . 2_655
O13 Mo4 O2 104.4(3) . .
O13 Mo4 O8 103.9(2) . .
O2 Mo4 O8 97.7(2) . .
O13 Mo4 O7 102.7(2) . .
O2 Mo4 O7 99.1(2) . .
O8 Mo4 O7 143.71(18) . .
O13 Mo4 O12 91.8(2) . 2_655
O2 Mo4 O12 163.77(18) . 2_655
O8 Mo4 O12 78.08(18) . 2_655
O7 Mo4 O12 76.87(17) . 2_655
O13 Mo4 O9 161.0(2) . .
O2 Mo4 O9 94.61(18) . .
O8 Mo4 O9 72.98(16) . .
O7 Mo4 O9 73.77(15) . .
O12 Mo4 O9 69.15(14) 2_655 .
Mo2 O5 Mo1 109.4(2) . .
Mo2 O5 Mo3 110.14(18) . .
Mo1 O5 Mo3 103.79(18) . .
Mo1 O7 Mo4 117.1(2) . .
Mo3 O8 Mo4 118.6(2) 2_655 .
Mo2 O9 Mo3 92.06(14) . 2_655
Mo2 O9 Mo1 92.15(14) . .
Mo3 O9 Mo1 162.2(2) 2_655 .
Mo2 O9 Mo2 104.27(16) . 2_655
Mo3 O9 Mo2 98.23(15) 2_655 2_655
Mo1 O9 Mo2 97.51(14) . 2_655
Mo2 O9 Mo4 163.8(2) . .
Mo3 O9 Mo4 86.00(13) 2_655 .
Mo1 O9 Mo4 85.15(12) . .
Mo2 O9 Mo4 91.87(13) 2_655 .
Mo2 O10 Mo3 109.36(19) . 2_655
Mo2 O10 Mo1 110.10(18) . 2_655
Mo3 O10 Mo1 104.82(19) 2_655 2_655
Mo2 O12 Mo4 118.3(2) . 2_655
C8A N1A C4A 121.0(6) . .
C8A N1A C10A 120.3(6) . .
C4A N1A C10A 118.7(6) . .
C17A N2A C1A 108.9(6) . .
C17A N2A C20A 120.0(6) . .
C1A N2A C20A 119.8(6) . .
C5A O1A C1A 121.4(5) . .
N2A C1A C2A 114.2(6) . .
N2A C1A O1A 106.4(5) . .
C2A C1A O1A 108.4(5) . .
N2A C1A C11A 103.3(6) . .
C2A C1A C11A 115.7(6) . .
O1A C1A C11A 108.4(5) . .
C3A C2A C1A 125.1(7) . .
C3A C2A H2A 117.4 . .
C1A C2A H2A 117.4 . .
C2A C3A C4A 118.0(7) . .
C2A C3A H3A 121.0 . .
C4A C3A H3A 121.0 . .
C5A C4A N1A 118.8(6) . .
C5A C4A C3A 119.7(6) . .
N1A C4A C3A 121.4(7) . .
O1A C5A C4A 121.1(6) . .
O1A C5A C6A 118.4(6) . .
C4A C5A C6A 120.4(6) . .
C7A C6A C5A 118.9(7) . .
C7A C6A H6A 120.6 . .
C5A C6A H6A 120.6 . .
C6A C7A C8A 121.4(7) . .
C6A C7A H7A 119.3 . .
C8A C7A H7A 119.3 . .
N1A C8A C7A 119.3(7) . .
N1A C8A C9A 118.2(8) . .
C7A C8A C9A 122.5(7) . .
C8A C9A H9A1 109.5 . .
C8A C9A H9A2 109.5 . .
H9A1 C9A H9A2 109.5 . .
C8A C9A H9A3 109.5 . .
H9A1 C9A H9A3 109.5 . .
H9A2 C9A H9A3 109.5 . .
N1A C10A H10A 109.5 . .
N1A C10A H10B 109.5 . .
H10A C10A H10B 109.5 . .
N1A C10A H10C 109.5 . .
H10A C10A H10C 109.5 . .
H10B C10A H10C 109.5 . .
C12A C11A C19A 110.4(7) . .
C12A C11A C18A 115.6(7) . .
C19A C11A C18A 109.5(7) . .
C12A C11A C1A 100.7(6) . .
C19A C11A C1A 108.0(7) . .
C18A C11A C1A 112.2(6) . .
C13A C12A C17A 121.3(8) . .
C13A C12A C11A 129.9(8) . .
C17A C12A C11A 108.8(6) . .
C12A C13A C14A 119.7(9) . .
C12A C13A H13A 120.2 . .
C14A C13A H13A 120.2 . .
C15A C14A C13A 119.5(9) . .
C15A C14A H14A 120.2 . .
C13A C14A H14A 120.2 . .
C14A C15A C16A 122.5(9) . .
C14A C15A H15A 118.8 . .
C16A C15A H15A 118.8 . .
C15A C16A C17A 118.0(8) . .
C15A C16A H16A 121.0 . .
C17A C16A H16A 121.0 . .
N2A C17A C12A 110.8(6) . .
N2A C17A C16A 130.2(7) . .
C12A C17A C16A 119.1(7) . .
C11A C18A H18A 109.5 . .
C11A C18A H18B 109.5 . .
H18A C18A H18B 109.5 . .
C11A C18A H18C 109.5 . .
H18A C18A H18C 109.5 . .
H18B C18A H18C 109.5 . .
C11A C19A H19A 109.5 . .
C11A C19A H19B 109.5 . .
H19A C19A H19B 109.5 . .
C11A C19A H19C 109.5 . .
H19A C19A H19C 109.5 . .
H19B C19A H19C 109.5 . .
N2A C20A H20A 109.5 . .
N2A C20A H20B 109.5 . .
H20A C20A H20B 109.5 . .
N2A C20A H20C 109.5 . .
H20A C20A H20C 109.5 . .
H20B C20A H20C 109.5 . .
C8B N1B C4B 122.9(5) . .
C8B N1B C10B 118.4(5) . .
C4B N1B C10B 118.6(5) . .
C17B N2B C20B 121.0(7) . .
C17B N2B C1B 105.3(6) . .
C20B N2B C1B 119.9(6) . .
C5B O1B C1B 119.9(5) . .
O1B C1B N2B 105.3(5) . .
O1B C1B C2B 109.8(5) . .
N2B C1B C2B 111.7(6) . .
O1B C1B C11B 109.2(5) . .
N2B C1B C11B 104.1(5) . .
C2B C1B C11B 116.1(6) . .
C3B C2B C1B 123.1(6) . .
C3B C2B H2B 118.4 . .
C1B C2B H2B 118.4 . .
C2B C3B C4B 118.9(6) . .
C2B C3B H3B 120.6 . .
C4B C3B H3B 120.6 . .
N1B C4B C5B 118.7(5) . .
N1B C4B C3B 123.1(6) . .
C5B C4B C3B 118.1(6) . .
O1B C5B C6B 117.9(6) . .
O1B C5B C4B 121.8(6) . .
C6B C5B C4B 120.3(6) . .
C7B C6B C5B 117.7(6) . .
C7B C6B H6B 121.2 . .
C5B C6B H6B 121.2 . .
C6B C7B C8B 122.8(6) . .
C6B C7B H7B 118.6 . .
C8B C7B H7B 118.6 . .
N1B C8B C7B 117.7(6) . .
N1B C8B C9B 121.0(6) . .
C7B C8B C9B 121.3(6) . .
C8B C9B H9B1 109.5 . .
C8B C9B H9B2 109.5 . .
H9B1 C9B H9B2 109.5 . .
C8B C9B H9B3 109.5 . .
H9B1 C9B H9B3 109.5 . .
H9B2 C9B H9B3 109.5 . .
N1B C10B H10D 109.5 . .
N1B C10B H10E 109.5 . .
H10D C10B H10E 109.5 . .
N1B C10B H10F 109.5 . .
H10D C10B H10F 109.5 . .
H10E C10B H10F 109.5 . .
C12B C11B C18B 114.8(6) . .
C12B C11B C1B 102.1(6) . .
C18B C11B C1B 114.8(6) . .
C12B C11B C19B 109.0(6) . .
C18B C11B C19B 106.8(7) . .
C1B C11B C19B 109.0(6) . .
C13B C12B C17B 121.0(7) . .
C13B C12B C11B 131.0(7) . .
C17B C12B C11B 108.1(6) . .
C12B C13B C14B 119.5(9) . .
C12B C13B H13B 120.3 . .
C14B C13B H13B 120.3 . .
C13B C14B C15B 119.6(9) . .
C13B C14B H14B 120.2 . .
C15B C14B H14B 120.2 . .
C16B C15B C14B 121.7(9) . .
C16B C15B H15B 119.1 . .
C14B C15B H15B 119.1 . .
C15B C16B C17B 118.9(9) . .
C15B C16B H16B 120.6 . .
C17B C16B H16B 120.6 . .
C16B C17B N2B 129.4(8) . .
C16B C17B C12B 119.3(8) . .
N2B C17B C12B 111.2(6) . .
C11B C18B H18D 109.5 . .
C11B C18B H18E 109.5 . .
H18D C18B H18E 109.5 . .
C11B C18B H18F 109.5 . .
H18D C18B H18F 109.5 . .
H18E C18B H18F 109.5 . .
C11B C19B H19D 109.5 . .
C11B C19B H19E 109.5 . .
H19D C19B H19E 109.5 . .
C11B C19B H19F 109.5 . .
H19D C19B H19F 109.5 . .
H19E C19B H19F 109.5 . .
N2B C20B H20D 109.5 . .
N2B C20B H20E 109.5 . .
H20D C20B H20E 109.5 . .
N2B C20B H20F 109.5 . .
H20D C20B H20F 109.5 . .
H20E C20B H20F 109.5 . .
S1B S1A O14 65.7(7) . .
S1B S1A C22 68.6(8) . .
O14 S1A C22 108.4(6) . .
S1B S1A C21 63.4(7) . .
O14 S1A C21 105.8(5) . .
C22 S1A C21 99.0(5) . .
S1A S1B O14 67.2(7) . .
S1A S1B C21 77.9(8) . .
O14 S1B C21 115.0(9) . .
S1A S1B C22 71.8(9) . .
O14 S1B C22 111.1(9) . .
C21 S1B C22 107.0(9) . .
S1B C21 S1A 38.7(5) . .
S1B C22 S1A 39.6(5) . .
S1B O14 S1A 47.0(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O11 1.683(5) .
Mo1 O3 1.686(5) .
Mo1 O7 1.894(4) .
Mo1 O5 2.006(4) .
Mo1 O9 2.315(4) .
Mo1 O10 2.352(5) 2_655
Mo1 Mo2 3.2112(10) .
Mo2 O1 1.680(5) .
Mo2 O12 1.752(4) .
Mo2 O5 1.928(4) .
Mo2 O10 1.931(4) .
Mo2 O9 2.140(4) .
Mo2 O9 2.364(4) 2_655
Mo2 Mo3 3.2028(11) 2_655
Mo3 O6 1.677(5) .
Mo3 O4 1.692(5) .
Mo3 O8 1.893(4) 2_655
Mo3 O10 1.994(4) 2_655
Mo3 O9 2.308(4) 2_655
Mo3 O5 2.370(4) .
Mo3 Mo2 3.2028(11) 2_655
Mo4 O13 1.695(4) .
Mo4 O2 1.701(5) .
Mo4 O8 1.903(4) .
Mo4 O7 1.906(5) .
Mo4 O12 2.285(4) 2_655
Mo4 O9 2.473(4) .
O8 Mo3 1.893(4) 2_655
O9 Mo3 2.308(4) 2_655
O9 Mo2 2.364(4) 2_655
O10 Mo3 1.994(4) 2_655
O10 Mo1 2.352(5) 2_655
O12 Mo4 2.285(4) 2_655
N1A C8A 1.349(9) .
N1A C4A 1.383(8) .
N1A C10A 1.468(9) .
N2A C17A 1.381(8) .
N2A C1A 1.427(8) .
N2A C20A 1.448(9) .
O1A C5A 1.356(7) .
O1A C1A 1.485(7) .
C1A C2A 1.486(10) .
C1A C11A 1.578(10) .
C2A C3A 1.332(10) .
C2A H2A 0.9300 .
C3A C4A 1.429(9) .
C3A H3A 0.9300 .
C4A C5A 1.377(9) .
C5A C6A 1.381(9) .
C6A C7A 1.361(10) .
C6A H6A 0.9300 .
C7A C8A 1.374(11) .
C7A H7A 0.9300 .
C8A C9A 1.500(11) .
C9A H9A1 0.9600 .
C9A H9A2 0.9600 .
C9A H9A3 0.9600 .
C10A H10A 0.9600 .
C10A H10B 0.9600 .
C10A H10C 0.9600 .
C11A C12A 1.491(11) .
C11A C19A 1.503(10) .
C11A C18A 1.544(11) .
C12A C13A 1.349(11) .
C12A C17A 1.385(10) .
C13A C14A 1.374(13) .
C13A H13A 0.9300 .
C14A C15A 1.359(13) .
C14A H14A 0.9300 .
C15A C16A 1.358(12) .
C15A H15A 0.9300 .
C16A C17A 1.400(10) .
C16A H16A 0.9300 .
C18A H18A 0.9600 .
C18A H18B 0.9600 .
C18A H18C 0.9600 .
C19A H19A 0.9600 .
C19A H19B 0.9600 .
C19A H19C 0.9600 .
C20A H20A 0.9600 .
C20A H20B 0.9600 .
C20A H20C 0.9600 .
N1B C8B 1.350(8) .
N1B C4B 1.358(8) .
N1B C10B 1.474(7) .
N2B C17B 1.394(9) .
N2B C20B 1.444(10) .
N2B C1B 1.474(9) .
O1B C5B 1.350(8) .
O1B C1B 1.459(7) .
C1B C2B 1.488(9) .
C1B C11B 1.524(10) .
C2B C3B 1.350(10) .
C2B H2B 0.9300 .
C3B C4B 1.427(8) .
C3B H3B 0.9300 .
C4B C5B 1.390(8) .
C5B C6B 1.391(9) .
C6B C7B 1.368(10) .
C6B H6B 0.9300 .
C7B C8B 1.375(9) .
C7B H7B 0.9300 .
C8B C9B 1.477(9) .
C9B H9B1 0.9600 .
C9B H9B2 0.9600 .
C9B H9B3 0.9600 .
C10B H10D 0.9600 .
C10B H10E 0.9600 .
C10B H10F 0.9600 .
C11B C12B 1.480(9) .
C11B C18B 1.515(10) .
C11B C19B 1.569(11) .
C12B C13B 1.371(10) .
C12B C17B 1.399(10) .
C13B C14B 1.377(12) .
C13B H13B 0.9300 .
C14B C15B 1.384(14) .
C14B H14B 0.9300 .
C15B C16B 1.371(13) .
C15B H15B 0.9300 .
C16B C17B 1.388(10) .
C16B H16B 0.9300 .
C18B H18D 0.9600 .
C18B H18E 0.9600 .
C18B H18F 0.9600 .
C19B H19D 0.9600 .
C19B H19E 0.9600 .
C19B H19F 0.9600 .
C20B H20D 0.9600 .
C20B H20E 0.9600 .
C20B H20F 0.9600 .
S1A S1B 1.171(13) .
S1A O14 1.475(8) .
S1A C22 1.745(12) .
S1A C21 1.832(11) .
S1B O14 1.459(13) .
S1B C21 1.675(16) .
S1B C22 1.710(17) .
