#------------------------------------------------------------------------------
#$Date: 2019-11-15 00:31:37 +0200 (Fri, 15 Nov 2019) $
#$Revision: 227808 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/19/7701907.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_7701907
loop_
_publ_author_name
'Xiong, Jun'
'Kubo, Kazuya'
'Lü, Shao-Fang'
'Li, Ming'
'Nakamura, Takayoshi'
_publ_section_title
;
 Supramolecular self-assembly for designing non-centrosymmetric crystals
 based on Keggin polyoxometallates and crown ether.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14001
_journal_page_last               14007
_journal_paper_doi               10.1039/c8dt02910e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C46 H65 Br2 Mo12 N3 O52 S'
_chemical_formula_weight         2835.15
_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_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-11-27 deposited with the CCDC.
2018-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                70.25(3)
_cell_angle_beta                 79.77(3)
_cell_angle_gamma                83.85(3)
_cell_formula_units_Z            1
_cell_length_a                   10.959(2)
_cell_length_b                   11.734(2)
_cell_length_c                   16.501(3)
_cell_measurement_reflns_used    1
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.005
_cell_measurement_theta_min      3.005
_cell_volume                     1962.8(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  Rigaku
_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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19000
_diffrn_reflns_theta_full        27.37
_diffrn_reflns_theta_max         27.37
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    2.998
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    2.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1368
_refine_diff_density_max         2.484
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         8737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0697P)²+1.7797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1116
_reflns_number_gt                8094
_reflns_number_total             8737
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt02910e2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'None' changed to 'none'
according to
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_formula_sum        '  C46 H65 Br2 Mo12 N3 O52 S'
_cod_database_code               7701907
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
S1 S 1.0000 1.0000 0.0000 0.0163(2) Uani 1 2 d S
Mo1 Mo 0.95644(3) 1.07786(3) 0.196785(19) 0.02455(9) Uani 1 1 d .
Mo2 Mo 0.73580(3) 0.89328(3) 0.165541(19) 0.02071(9) Uani 1 1 d .
Mo3 Mo 0.80484(3) 0.78235(3) -0.01734(2) 0.02637(9) Uani 1 1 d .
Mo4 Mo 1.04568(3) 0.76886(3) 0.204324(19) 0.02294(9) Uani 1 1 d .
Mo5 Mo 1.12886(3) 0.70395(3) 0.00123(2) 0.02743(10) Uani 1 1 d .
Mo6 Mo 1.30980(3) 0.90694(3) 0.04966(2) 0.02472(9) Uani 1 1 d .
Br1 Br 0.75677(5) 0.44097(6) 0.22313(5) 0.06284(17) Uani 1 1 d .
N1 N 1.2759(3) 0.3216(3) 0.3272(2) 0.0295(7) Uani 1 1 d .
H1A H 1.2692 0.2991 0.3849 0.044 Uiso 1 1 calc R
H1B H 1.3196 0.3877 0.3033 0.044 Uiso 1 1 calc R
H1C H 1.3142 0.2620 0.3088 0.044 Uiso 1 1 calc R
O1 O 0.8712(4) 0.9613(4) 0.0200(3) 0.0183(9) Uani 0.50 1 d P
O2 O 1.0810(4) 0.8975(4) 0.0453(3) 0.0189(9) Uani 0.50 1 d P
O3 O 0.9570(4) 0.9556(4) 0.0912(3) 0.0187(9) Uani 0.50 1 d P
O4 O 1.0034(4) 1.0998(4) 0.0382(3) 0.0183(9) Uani 0.50 1 d P
O5 O 1.1852(3) 0.5655(3) 0.0062(2) 0.0405(7) Uani 1 1 d .
O6 O 1.2635(4) 0.7780(4) 0.0099(3) 0.0598(12) Uani 1 1 d .
O7 O 1.4535(3) 0.8608(3) 0.0684(2) 0.0426(8) Uani 1 1 d .
O8 O 1.2890(4) 1.0594(3) 0.0590(2) 0.0560(11) Uani 1 1 d .
O9 O 1.2145(4) 0.8319(4) 0.1543(3) 0.0592(11) Uani 1 1 d .
O10 O 1.0751(4) 0.6862(4) 0.1266(3) 0.0608(12) Uani 1 1 d .
O11 O 0.9481(3) 0.6907(4) 0.0098(3) 0.0708(14) Uani 1 1 d .
O12 O 0.7119(3) 0.6877(3) -0.0290(2) 0.0387(7) Uani 1 1 d .
O13 O 0.7488(4) 0.7876(3) 0.0928(2) 0.0584(12) Uani 1 1 d .
O14 O 0.6649(4) 1.0092(3) 0.0794(2) 0.0541(11) Uani 1 1 d .
O15 O 0.6162(3) 0.8393(3) 0.2428(2) 0.0456(8) Uani 1 1 d .
O16 O 0.7987(3) 1.0017(3) 0.2045(2) 0.0396(7) Uani 1 1 d .
O17 O 0.8709(3) 1.2154(4) 0.1146(3) 0.0719(14) Uani 1 1 d .
O18 O 0.9312(3) 1.1138(3) 0.2879(2) 0.0433(8) Uani 1 1 d .
O19 O 1.1009(3) 1.1500(4) 0.1369(3) 0.0675(13) Uani 1 1 d .
O20 O 1.0254(3) 0.9234(3) 0.2316(3) 0.0467(9) Uani 1 1 d .
O21 O 1.0692(4) 0.6659(3) 0.2986(2) 0.0514(9) Uani 1 1 d .
O22 O 0.8760(3) 0.7806(3) 0.2109(3) 0.0439(8) Uani 1 1 d .
O23 O 0.2632(3) 0.1371(3) 0.50680(18) 0.0368(7) Uani 1 1 d .
O24 O 0.2889(4) 0.3831(3) 0.4866(2) 0.0475(8) Uani 1 1 d .
O25 O 0.3547(3) 0.5456(3) 0.3173(2) 0.0439(8) Uani 1 1 d .
O26 O 0.4839(3) 0.4418(3) 0.19455(19) 0.0355(6) Uani 1 1 d .
O27 O 0.4165(3) 0.2136(3) 0.20844(19) 0.0348(6) Uani 1 1 d .
O28 O 0.2851(3) 0.0686(3) 0.37092(19) 0.0385(7) Uani 1 1 d .
C1 C 0.3295(4) -0.0152(4) 0.4419(3) 0.0351(9) Uani 1 1 d .
C2 C 0.3838(5) -0.1289(4) 0.4458(3) 0.0450(11) Uani 1 1 d .
H2A H 0.3964 -0.1527 0.3965 0.054 Uiso 1 1 calc R
C3 C 0.4194(5) -0.2078(4) 0.5232(4) 0.0529(13) Uani 1 1 d .
H3A H 0.4556 -0.2839 0.5251 0.063 Uiso 1 1 calc R
C4 C 0.4015(5) -0.1738(5) 0.5972(4) 0.0533(13) Uani 1 1 d .
H4A H 0.4236 -0.2276 0.6490 0.064 Uiso 1 1 calc R
C5 C 0.3503(5) -0.0584(5) 0.5938(3) 0.0444(11) Uani 1 1 d .
H5A H 0.3395 -0.0347 0.6431 0.053 Uiso 1 1 calc R
C6 C 0.3153(4) 0.0214(4) 0.5162(3) 0.0345(9) Uani 1 1 d .
C7 C 0.2591(5) 0.1797(5) 0.5801(3) 0.0433(11) Uani 1 1 d .
H7A H 0.3420 0.1746 0.5944 0.052 Uiso 1 1 calc R
H7B H 0.2071 0.1290 0.6305 0.052 Uiso 1 1 calc R
C8 C 0.2080(5) 0.3085(5) 0.5577(3) 0.0488(12) Uani 1 1 d .
H8A H 0.1258 0.3142 0.5420 0.059 Uiso 1 1 calc R
H8B H 0.2011 0.3357 0.6078 0.059 Uiso 1 1 calc R
C9 C 0.2452(7) 0.5082(5) 0.4620(4) 0.0633(16) Uani 1 1 d .
H9A H 0.2313 0.5357 0.5123 0.076 Uiso 1 1 calc R
H9B H 0.1674 0.5178 0.4396 0.076 Uiso 1 1 calc R
C10 C 0.3418(7) 0.5818(5) 0.3930(4) 0.0623(16) Uani 1 1 d .
H10A H 0.3171 0.6673 0.3784 0.075 Uiso 1 1 calc R
H10B H 0.4207 0.5689 0.4146 0.075 Uiso 1 1 calc R
C11 C 0.4490(5) 0.6068(4) 0.2502(4) 0.0455(11) Uani 1 1 d .
H11A H 0.5289 0.5874 0.2705 0.055 Uiso 1 1 calc R
H11B H 0.4321 0.6937 0.2347 0.055 Uiso 1 1 calc R
C12 C 0.4522(5) 0.5680(4) 0.1719(3) 0.0457(11) Uani 1 1 d .
H12A H 0.3716 0.5851 0.1526 0.055 Uiso 1 1 calc R
H12B H 0.5130 0.6126 0.1247 0.055 Uiso 1 1 calc R
C13 C 0.5034(4) 0.3998(4) 0.1207(3) 0.0394(10) Uani 1 1 d .
H13A H 0.5751 0.4368 0.0804 0.047 Uiso 1 1 calc R
H13B H 0.4315 0.4229 0.0908 0.047 Uiso 1 1 calc R
C14 C 0.5242(4) 0.2640(5) 0.1509(3) 0.0422(10) Uani 1 1 d .
H14A H 0.5385 0.2349 0.1013 0.051 Uiso 1 1 calc R
H14B H 0.5963 0.2405 0.1806 0.051 Uiso 1 1 calc R
C15 C 0.4190(4) 0.0839(4) 0.2328(3) 0.0382(9) Uani 1 1 d .
H15A H 0.4880 0.0478 0.2641 0.046 Uiso 1 1 calc R
H15B H 0.4287 0.0594 0.1813 0.046 Uiso 1 1 calc R
C16 C 0.2979(5) 0.0429(4) 0.2900(3) 0.0403(10) Uani 1 1 d .
H16A H 0.2297 0.0837 0.2592 0.048 Uiso 1 1 calc R
H16B H 0.2933 -0.0436 0.3025 0.048 Uiso 1 1 calc R
C17 C 1.1517(4) 0.3480(4) 0.3017(3) 0.0288(8) Uani 1 1 d .
C18 C 1.1378(4) 0.3849(4) 0.2147(3) 0.0371(9) Uani 1 1 d .
H18A H 1.2072 0.3914 0.1721 0.045 Uiso 1 1 calc R
C19 C 1.0204(4) 0.4122(4) 0.1913(3) 0.0405(10) Uani 1 1 d .
H19A H 1.0103 0.4363 0.1330 0.049 Uiso 1 1 calc R
C20 C 0.9184(4) 0.4033(4) 0.2549(3) 0.0395(10) Uani 1 1 d .
C21 C 0.9304(5) 0.3623(6) 0.3421(4) 0.0527(13) Uani 1 1 d .
H21A H 0.8605 0.3531 0.3846 0.063 Uiso 1 1 calc R
C22 C 1.0486(4) 0.3349(5) 0.3655(3) 0.0475(12) Uani 1 1 d .
H22A H 1.0584 0.3078 0.4240 0.057 Uiso 1 1 calc R
C23 C 0.0000 1.0000 0.5000 0.087(3) Uani 1 2 d S
H54A H -0.0278 1.0606 0.4613 0.130 Uiso 0.50 1 d PR
H54B H -0.0582 0.9729 0.5418 0.130 Uiso 0.50 1 d PR
H54C H 0.0578 1.0216 0.5189 0.130 Uiso 0.50 1 d PR
C24 C 0.0543(11) 0.8926(14) 0.4573(7) 0.059(3) Uani 0.50 1 d P
N2 N 0.0898(12) 0.8182(14) 0.4288(8) 0.082(4) 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'
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'
Br Br -0.2901 2.4595 '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'
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
O3 S1 O3 179.998(1) . 2_775
O3 S1 O1 67.5(3) . .
O3 S1 O1 112.5(3) 2_775 .
O3 S1 O1 112.5(3) . 2_775
O3 S1 O1 67.5(3) 2_775 2_775
O1 S1 O1 179.999(2) . 2_775
O3 S1 O2 111.6(3) . 2_775
O3 S1 O2 68.4(3) 2_775 2_775
O1 S1 O2 71.2(3) . 2_775
O1 S1 O2 108.8(3) 2_775 2_775
O3 S1 O2 68.4(3) . .
O3 S1 O2 111.6(3) 2_775 .
O1 S1 O2 108.8(3) . .
O1 S1 O2 71.2(3) 2_775 .
O2 S1 O2 179.999(1) 2_775 .
O3 S1 O4 109.0(3) . 2_775
O3 S1 O4 71.0(3) 2_775 2_775
O1 S1 O4 72.3(3) . 2_775
O1 S1 O4 107.7(3) 2_775 2_775
O2 S1 O4 107.0(3) 2_775 2_775
O2 S1 O4 73.0(3) . 2_775
O3 S1 O4 71.0(3) . .
O3 S1 O4 109.0(3) 2_775 .
O1 S1 O4 107.7(3) . .
O1 S1 O4 72.3(3) 2_775 .
O2 S1 O4 73.0(3) 2_775 .
O2 S1 O4 107.0(3) . .
O4 S1 O4 180.0(4) 2_775 .
O18 Mo1 O20 103.04(18) . .
O18 Mo1 O19 104.4(2) . .
O20 Mo1 O19 95.92(18) . .
O18 Mo1 O17 103.0(2) . .
O20 Mo1 O17 152.5(2) . .
O19 Mo1 O17 85.83(15) . .
O18 Mo1 O16 101.48(16) . .
O20 Mo1 O16 86.24(13) . .
O19 Mo1 O16 152.78(18) . .
O17 Mo1 O16 80.28(16) . .
O18 Mo1 O4 160.45(16) . .
O20 Mo1 O4 93.85(17) . .
O19 Mo1 O4 63.55(19) . .
O17 Mo1 O4 62.38(18) . .
O16 Mo1 O4 89.25(15) . .
O15 Mo2 O14 104.2(2) . .
O15 Mo2 O16 103.08(17) . .
O14 Mo2 O16 95.17(15) . .
O15 Mo2 O13 102.84(19) . .
O14 Mo2 O13 86.74(13) . .
O16 Mo2 O13 152.66(18) . .
O15 Mo2 O22 102.07(17) . .
O14 Mo2 O22 152.71(18) . .
O16 Mo2 O22 85.77(13) . .
O13 Mo2 O22 80.49(14) . .
O15 Mo2 O1 161.59(18) . .
O14 Mo2 O1 64.61(18) . .
O16 Mo2 O1 92.85(16) . .
O13 Mo2 O1 63.35(17) . .
O22 Mo2 O1 88.10(16) . .
O12 Mo3 O13 103.66(18) . .
O12 Mo3 O11 105.0(2) . .
O13 Mo3 O11 95.59(19) . .
O12 Mo3 O8 101.61(17) . 2_775
O13 Mo3 O8 86.31(14) . 2_775
O11 Mo3 O8 152.0(2) . 2_775
O12 Mo3 O19 103.12(18) . 2_775
O13 Mo3 O19 151.8(2) . 2_775
O11 Mo3 O19 85.82(15) . 2_775
O8 Mo3 O19 79.86(17) 2_775 2_775
O21 Mo4 O10 104.7(2) . .
O21 Mo4 O22 103.57(19) . .
O10 Mo4 O22 95.83(16) . .
O21 Mo4 O20 102.93(18) . .
O10 Mo4 O20 151.17(18) . .
O22 Mo4 O20 85.57(13) . .
O21 Mo4 O9 102.5(2) . .
O10 Mo4 O9 86.04(14) . .
O22 Mo4 O9 152.40(18) . .
O20 Mo4 O9 80.03(15) . .
O5 Mo5 O17 104.7(2) . 2_775
O5 Mo5 O6 103.36(19) . .
O17 Mo5 O6 95.3(2) 2_775 .
O5 Mo5 O11 102.7(2) . .
O17 Mo5 O11 86.92(16) 2_775 .
O6 Mo5 O11 152.3(2) . .
O5 Mo5 O10 102.08(18) . .
O17 Mo5 O10 152.2(2) 2_775 .
O6 Mo5 O10 85.60(15) . .
O11 Mo5 O10 80.03(18) . .
O7 Mo6 O8 104.76(19) . .
O7 Mo6 O9 103.36(19) . .
O8 Mo6 O9 95.94(18) . .
O7 Mo6 O6 101.56(19) . .
O8 Mo6 O6 152.19(19) . .
O9 Mo6 O6 86.49(14) . .
O7 Mo6 O14 102.06(17) . 2_775
O8 Mo6 O14 86.02(14) . 2_775
O9 Mo6 O14 153.07(19) . 2_775
O6 Mo6 O14 79.85(16) . 2_775
S1 O1 O3 54.8(2) . .
S1 O1 O2 54.5(2) . 2_775
O3 O1 O2 92.2(3) . 2_775
S1 O1 O4 54.8(2) . 2_775
O3 O1 O4 90.2(3) . 2_775
O2 O1 O4 87.3(3) 2_775 2_775
S1 O1 Mo2 128.3(3) . .
O3 O1 Mo2 73.8(2) . .
O2 O1 Mo2 131.3(3) 2_775 .
O4 O1 Mo2 137.5(3) 2_775 .
S1 O2 O3 54.2(2) . .
S1 O2 O1 54.3(2) . 2_775
O3 O2 O1 91.9(3) . 2_775
S1 O2 O4 54.3(2) . 2_775
O3 O2 O4 88.8(3) . 2_775
O1 O2 O4 87.1(3) 2_775 2_775
S1 O3 O1 57.8(2) . .
S1 O3 O2 57.4(2) . .
O1 O3 O2 95.6(3) . .
S1 O3 O4 56.9(2) . .
O1 O3 O4 93.3(3) . .
O2 O3 O4 92.1(3) . .
S1 O4 O3 52.1(2) . .
S1 O4 O1 52.9(2) . 2_775
O3 O4 O1 88.1(3) . 2_775
S1 O4 O2 52.7(2) . 2_775
O3 O4 O2 87.1(3) . 2_775
O1 O4 O2 85.4(3) 2_775 2_775
S1 O4 Mo1 125.6(3) . .
O3 O4 Mo1 73.6(2) . .
O1 O4 Mo1 130.3(3) 2_775 .
O2 O4 Mo1 137.2(3) 2_775 .
Mo5 O6 Mo6 142.5(2) . .
Mo6 O8 Mo3 142.3(2) . 2_775
Mo6 O9 Mo4 141.4(3) . .
Mo4 O10 Mo5 143.6(2) . .
Mo3 O11 Mo5 142.0(3) . .
Mo3 O13 Mo2 142.5(2) . .
Mo2 O14 Mo6 142.0(2) . 2_775
Mo2 O16 Mo1 141.19(18) . .
Mo5 O17 Mo1 142.0(3) 2_775 .
Mo1 O19 Mo3 142.9(3) . 2_775
Mo1 O20 Mo4 142.5(2) . .
Mo4 O22 Mo2 142.5(2) . .
C6 O23 C7 116.2(3) . .
C8 O24 C9 111.9(4) . .
C11 O25 C10 112.8(4) . .
C12 O26 C13 112.6(4) . .
C14 O27 C15 112.9(3) . .
C1 O28 C16 119.9(4) . .
O28 C1 C2 126.1(4) . .
O28 C1 C6 114.8(4) . .
C2 C1 C6 119.2(4) . .
C1 C2 C3 120.5(5) . .
C4 C3 C2 120.5(5) . .
C3 C4 C5 119.8(5) . .
C6 C5 C4 119.9(5) . .
O23 C6 C5 124.0(4) . .
O23 C6 C1 115.9(4) . .
C5 C6 C1 120.1(4) . .
O23 C7 C8 109.8(4) . .
O24 C8 C7 109.1(4) . .
O24 C9 C10 108.4(5) . .
O25 C10 C9 109.1(5) . .
O25 C11 C12 109.3(4) . .
O26 C12 C11 109.0(4) . .
O26 C13 C14 109.5(4) . .
O27 C14 C13 107.9(4) . .
O27 C15 C16 107.4(4) . .
O28 C16 C15 111.8(4) . .
C22 C17 C18 120.3(4) . .
C22 C17 N1 119.3(4) . .
C18 C17 N1 120.3(3) . .
C19 C18 C17 119.8(4) . .
C20 C19 C18 119.5(4) . .
C19 C20 C21 121.3(4) . .
C19 C20 Br1 119.7(4) . .
C21 C20 Br1 118.9(4) . .
C20 C21 C22 119.0(4) . .
C17 C22 C21 119.9(4) . .
C24 C23 C24 180.0(8) . 2_576
N2 C24 C23 178.9(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O3 1.425(4) .
S1 O3 1.425(5) 2_775
S1 O1 1.476(5) .
S1 O1 1.476(5) 2_775
S1 O2 1.481(5) 2_775
S1 O2 1.481(5) .
S1 O4 1.513(4) 2_775
S1 O4 1.513(4) .
Mo1 O18 1.665(3) .
Mo1 O20 1.828(3) .
Mo1 O19 1.835(3) .
Mo1 O17 1.993(4) .
Mo1 O16 1.995(3) .
Mo1 O4 2.504(5) .
Mo2 O15 1.668(3) .
Mo2 O14 1.826(3) .
Mo2 O16 1.846(3) .
Mo2 O13 1.977(3) .
Mo2 O22 1.993(3) .
Mo2 O1 2.510(5) .
Mo3 O12 1.663(3) .
Mo3 O13 1.832(4) .
Mo3 O11 1.840(4) .
Mo3 O8 1.989(3) 2_775
Mo3 O19 1.996(4) 2_775
Mo4 O21 1.659(3) .
Mo4 O10 1.822(3) .
Mo4 O22 1.837(3) .
Mo4 O20 1.993(3) .
Mo4 O9 1.997(3) .
Mo5 O5 1.655(3) .
Mo5 O17 1.823(4) 2_775
Mo5 O6 1.840(3) .
Mo5 O11 1.979(4) .
Mo5 O10 1.992(4) .
Mo6 O7 1.657(3) .
Mo6 O8 1.834(3) .
Mo6 O9 1.838(4) .
Mo6 O6 1.984(3) .
Mo6 O14 2.003(3) 2_775
Br1 C20 1.901(4) .
N1 C17 1.466(5) .
O1 O3 1.611(6) .
O1 O2 1.721(7) 2_775
O1 O4 1.764(7) 2_775
O2 O3 1.634(6) .
O2 O1 1.721(7) 2_775
O2 O4 1.781(7) 2_775
O3 O4 1.707(7) .
O4 O1 1.764(7) 2_775
O4 O2 1.781(7) 2_775
O8 Mo3 1.989(3) 2_775
O14 Mo6 2.003(3) 2_775
O17 Mo5 1.823(4) 2_775
O19 Mo3 1.996(4) 2_775
O23 C6 1.384(5) .
O23 C7 1.449(5) .
O24 C8 1.426(6) .
O24 C9 1.437(6) .
O25 C11 1.423(6) .
O25 C10 1.430(6) .
O26 C12 1.420(5) .
O26 C13 1.436(5) .
O27 C14 1.420(5) .
O27 C15 1.436(5) .
O28 C1 1.377(5) .
O28 C16 1.445(5) .
C1 C2 1.387(7) .
C1 C6 1.410(6) .
C2 C3 1.393(7) .
C3 C4 1.384(9) .
C4 C5 1.396(8) .
C5 C6 1.396(6) .
C7 C8 1.500(7) .
C9 C10 1.505(9) .
C11 C12 1.501(7) .
C13 C14 1.505(7) .
C15 C16 1.506(7) .
C17 C22 1.383(6) .
C17 C18 1.384(6) .
C18 C19 1.383(6) .
C19 C20 1.377(7) .
C20 C21 1.380(7) .
C21 C22 1.391(7) .
C23 C24 1.652(16) .
C23 C24 1.652(16) 2_576
C24 N2 1.128(18) .
