#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/90/7219010.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_7219010
loop_
_publ_author_name
'Xiong, J.'
'Kubo, K.'
'Noro, S.'
'Akutagawa, T.'
'Nakamura, T.'
_publ_section_title
;
 Supramolecular cations of (m-halogenated-anilinium)(dibenzo[18]crown-6)
 in Keggin [SMo12O402−] polyoxometallates
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              856
_journal_paper_doi               10.1039/C4CE01988A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C60 H72 F2 Mo12 N6 O52 S'
_chemical_formula_weight         2930.59
_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
_audit_update_record
;
2014-09-29 deposited with the CCDC.
2014-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.06(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.310(2)
_cell_length_b                   31.231(6)
_cell_length_c                   13.308(3)
_cell_measurement_temperature    173(2)
_cell_volume                     4539.2(17)
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            43398
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    1.726
_exptl_absorpt_correction_T_max  0.813
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2856.0
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.679
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         10297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0382
_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)+(0.0500P)²+11.3728P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                9363
_reflns_number_total             10297
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01988a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7219008--7219011.cif.'
_cod_original_cell_volume        4539.1(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        ' C60 H72 F2 Mo12 N6 O52 S'
_cod_database_code               7219010
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
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.5000 0.5000 1.0000 0.0185(2) Uani 1 2 d S . .
Mo1 Mo 0.49943(3) 0.585500(9) 0.81949(2) 0.02387(8) Uani 1 1 d . . .
Mo2 Mo 0.52765(3) 0.476155(10) 0.74203(2) 0.02595(8) Uani 1 1 d . . .
Mo3 Mo 0.23816(3) 0.462568(10) 0.80355(3) 0.02856(8) Uani 1 1 d . . .
Mo4 Mo 0.77764(3) 0.527364(10) 0.93095(2) 0.02486(8) Uani 1 1 d . . .
Mo5 Mo 0.23477(3) 0.567337(10) 0.91743(3) 0.02862(8) Uani 1 1 d . . .
Mo6 Mo 0.48861(3) 0.390479(10) 0.91196(3) 0.02881(8) Uani 1 1 d . . .
F1 F 0.2823(4) 0.67704(16) 0.8803(3) 0.0582(16) Uani 0.673(8) 1 d P A 1
F2 F -0.0474(14) 0.7679(4) 0.7395(11) 0.092(5) Uani 0.327(8) 1 d P A 2
O1 O 0.4597(4) 0.54366(14) 0.9679(4) 0.0193(9) Uani 0.50 1 d P . .
O2 O 0.3626(4) 0.50033(14) 0.9675(4) 0.0195(9) Uani 0.50 1 d P . .
O3 O 0.4616(4) 0.47158(14) 0.9067(4) 0.0193(9) Uani 0.50 1 d P . .
O4 O 0.5484(4) 0.51519(14) 0.9183(4) 0.0193(9) Uani 0.50 1 d P . .
O5 O 0.3361(3) 0.59949(16) 1.0190(3) 0.0618(12) Uani 1 1 d . . .
O6 O 0.1126(3) 0.59804(11) 0.8750(3) 0.0419(7) Uani 1 1 d . . .
O7 O 0.1912(5) 0.53025(10) 1.0084(3) 0.0705(14) Uani 1 1 d . . .
O8 O 0.2006(5) 0.51886(10) 0.8173(2) 0.0658(13) Uani 1 1 d . . .
O9 O 0.3391(3) 0.58427(15) 0.8259(3) 0.0591(11) Uani 1 1 d . . .
O10 O 0.1166(3) 0.44446(10) 0.7161(2) 0.0384(7) Uani 1 1 d . . .
O11 O 0.3334(3) 0.40970(12) 0.8511(4) 0.0669(13) Uani 1 1 d . . .
O12 O 0.4668(3) 0.38552(16) 1.0422(3) 0.0652(12) Uani 1 1 d . . .
O13 O 0.4870(3) 0.34047(10) 0.8706(3) 0.0483(8) Uani 1 1 d . . .
O14 O 0.5379(3) 0.42296(13) 0.8001(4) 0.0690(13) Uani 1 1 d . . .
O15 O 0.3501(3) 0.47333(12) 0.7288(4) 0.0670(13) Uani 1 1 d . . .
O16 O 0.5372(3) 0.46703(12) 0.6220(2) 0.0467(8) Uani 1 1 d . . .
O17 O 0.6831(3) 0.49279(10) 0.8110(3) 0.0447(8) Uani 1 1 d . . .
O18 O 0.4880(3) 0.53872(10) 0.7358(3) 0.0447(8) Uani 1 1 d . . .
O19 O 0.5065(3) 0.62677(11) 0.7434(3) 0.0570(10) Uani 1 1 d . . .
O20 O 0.6745(3) 0.57150(10) 0.8740(3) 0.0466(8) Uani 1 1 d . . .
O21 O 0.8087(5) 0.54734(10) 1.0645(3) 0.0643(12) Uani 1 1 d . . .
O22 O 0.9040(3) 0.53783(11) 0.8959(3) 0.0517(9) Uani 1 1 d . . .
O23 O 0.3259(2) 0.69858(9) 0.4723(2) 0.0332(6) Uani 1 1 d . . .
O24 O 0.2966(2) 0.61287(8) 0.5367(2) 0.0309(6) Uani 1 1 d . . .
O25 O 0.0570(2) 0.58333(9) 0.5247(2) 0.0317(6) Uani 1 1 d . . .
O26 O -0.1315(2) 0.62913(9) 0.4344(2) 0.0313(6) Uani 1 1 d . . .
O27 O -0.1079(3) 0.71341(9) 0.3601(2) 0.0333(6) Uani 1 1 d . . .
O28 O 0.1362(3) 0.74636(9) 0.4058(3) 0.0421(7) Uani 1 1 d . . .
N1 N 0.0958(3) 0.67298(10) 0.5130(2) 0.0282(6) Uani 1 1 d . . .
H1A H 0.1505 0.6861 0.4862 0.042 Uiso 1 1 calc R . .
H1B H 0.0210 0.6774 0.4720 0.042 Uiso 1 1 calc R . .
H1C H 0.1113 0.6450 0.5177 0.042 Uiso 1 1 calc R . .
N2 N 0.7137(5) 0.69443(19) 0.6384(6) 0.086(2) Uani 1 1 d . . .
N3 N 0.0933(4) 0.64106(16) 0.3067(3) 0.0549(11) Uani 1 1 d . . .
C1 C 0.2418(4) 0.76782(13) 0.4521(3) 0.0354(9) Uani 1 1 d . . .
C2 C 0.2530(5) 0.81185(14) 0.4659(4) 0.0452(11) Uani 1 1 d . . .
H2 H 0.1842 0.8292 0.4440 0.054 Uiso 1 1 calc R . .
C3 C 0.3650(6) 0.83018(15) 0.5116(4) 0.0529(13) Uani 1 1 d . . .
H3 H 0.3709 0.8597 0.5216 0.064 Uiso 1 1 calc R . .
C4 C 0.4684(5) 0.80499(16) 0.5424(4) 0.0477(11) Uani 1 1 d . . .
H4 H 0.5443 0.8176 0.5709 0.057 Uiso 1 1 calc R . .
C5 C 0.4588(4) 0.76040(14) 0.5306(3) 0.0374(9) Uani 1 1 d . . .
H5 H 0.5280 0.7433 0.5524 0.045 Uiso 1 1 calc R . .
C6 C 0.3463(4) 0.74197(12) 0.4865(3) 0.0310(8) Uani 1 1 d . . .
C7 C 0.4276(4) 0.67082(13) 0.5130(4) 0.0359(9) Uani 1 1 d . . .
H7A H 0.4555 0.6740 0.5880 0.043 Uiso 1 1 calc R . .
H7B H 0.4948 0.6781 0.4834 0.043 Uiso 1 1 calc R . .
C8 C 0.3874(4) 0.62538(13) 0.4856(4) 0.0365(9) Uani 1 1 d . . .
H8A H 0.3544 0.6229 0.4109 0.044 Uiso 1 1 calc R . .
H8B H 0.4574 0.6064 0.5063 0.044 Uiso 1 1 calc R . .
C9 C 0.2599(4) 0.56944(12) 0.5126(3) 0.0312(8) Uani 1 1 d . . .
H9A H 0.3302 0.5507 0.5349 0.037 Uiso 1 1 calc R . .
H9B H 0.2276 0.5662 0.4380 0.037 Uiso 1 1 calc R . .
C10 C 0.1635(3) 0.55725(12) 0.5668(3) 0.0303(8) Uani 1 1 d . . .
H10A H 0.1429 0.5272 0.5554 0.036 Uiso 1 1 calc R . .
H10B H 0.1935 0.5621 0.6411 0.036 Uiso 1 1 calc R . .
C11 C -0.0511(3) 0.57164(12) 0.5461(3) 0.0283(7) Uani 1 1 d . . .
C12 C -0.0638(4) 0.53869(13) 0.6123(3) 0.0344(8) Uani 1 1 d . . .
H12 H 0.0042 0.5229 0.6473 0.041 Uiso 1 1 calc R . .
C13 C -0.1798(4) 0.52926(14) 0.6262(3) 0.0404(10) Uani 1 1 d . . .
H13 H -0.1885 0.5073 0.6710 0.049 Uiso 1 1 calc R . .
C14 C -0.2798(4) 0.55208(15) 0.5746(4) 0.0422(10) Uani 1 1 d . . .
H14 H -0.3567 0.5451 0.5828 0.051 Uiso 1 1 calc R . .
C15 C -0.2678(4) 0.58599(15) 0.5091(3) 0.0384(9) Uani 1 1 d . . .
H15 H -0.3362 0.6017 0.4747 0.046 Uiso 1 1 calc R . .
C16 C -0.1546(3) 0.59596(12) 0.4960(3) 0.0288(7) Uani 1 1 d . . .
C17 C -0.2350(3) 0.65364(14) 0.3774(3) 0.0350(8) Uani 1 1 d . . .
H17A H -0.2677 0.6708 0.4247 0.042 Uiso 1 1 calc R . .
H17B H -0.2991 0.6347 0.3393 0.042 Uiso 1 1 calc R . .
C18 C -0.1909(4) 0.68208(14) 0.3033(3) 0.0370(9) Uani 1 1 d . . .
H18A H -0.1502 0.6649 0.2616 0.044 Uiso 1 1 calc R . .
H18B H -0.2603 0.6962 0.2568 0.044 Uiso 1 1 calc R . .
C19 C -0.0610(4) 0.73971(15) 0.2916(4) 0.0408(10) Uani 1 1 d . . .
H19A H -0.1277 0.7552 0.2453 0.049 Uiso 1 1 calc R . .
H19B H -0.0224 0.7219 0.2495 0.049 Uiso 1 1 calc R . .
C20 C 0.0305(4) 0.77078(14) 0.3531(4) 0.0424(10) Uani 1 1 d . . .
H20A H 0.0526 0.7917 0.3072 0.051 Uiso 1 1 calc R . .
H20B H -0.0033 0.7858 0.4031 0.051 Uiso 1 1 calc R . .
C21 C 0.1032(3) 0.69036(12) 0.6173(3) 0.0295(7) Uani 1 1 d . . .
C22 C 0.1898(4) 0.67382(14) 0.7012(3) 0.0370(9) Uani 1 1 d . A .
H22 H 0.2424 0.6519 0.6931 0.044 Uiso 1 1 calc R . .
C23 C 0.1952(5) 0.69125(16) 0.7983(4) 0.0464(11) Uani 1 1 d . . .
C24 C 0.1172(6) 0.72295(17) 0.8127(4) 0.0563(14) Uani 1 1 d . A .
H24 H 0.1230 0.7340 0.8787 0.068 Uiso 1 1 calc R . .
C25 C 0.0290(6) 0.73822(17) 0.7261(5) 0.0590(15) Uani 1 1 d . . .
C26 C 0.0226(5) 0.72263(14) 0.6273(4) 0.0434(10) Uani 1 1 d . A .
H26 H -0.0341 0.7335 0.5694 0.052 Uiso 1 1 calc R . .
C27 C 0.8590(5) 0.63940(17) 0.7526(4) 0.0490(11) Uani 1 1 d . . .
H27A H 0.9162 0.6293 0.7159 0.073 Uiso 1 1 calc R . .
H27B H 0.8125 0.6157 0.7679 0.073 Uiso 1 1 calc R . .
H27C H 0.9027 0.6528 0.8164 0.073 Uiso 1 1 calc R . .
C28 C 0.7774(4) 0.66998(17) 0.6892(4) 0.0491(12) Uani 1 1 d . . .
C29 C 0.1085(6) 0.5865(2) 0.1651(5) 0.0636(15) Uani 1 1 d . . .
H29A H 0.0630 0.5970 0.0984 0.095 Uiso 1 1 calc R . .
H29B H 0.0760 0.5594 0.1787 0.095 Uiso 1 1 calc R . .
H29C H 0.1929 0.5832 0.1653 0.095 Uiso 1 1 calc R . .
C30 C 0.0989(4) 0.61699(15) 0.2455(4) 0.0404(10) 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
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'
F F 0.0171 0.0103 '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'
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
O4 S1 O4 180.000(2) 3_667 .
O4 S1 O1 112.4(3) 3_667 .
O4 S1 O1 67.6(3) . .
O4 S1 O1 67.6(3) 3_667 3_667
O4 S1 O1 112.4(3) . 3_667
O1 S1 O1 180.000(2) . 3_667
O4 S1 O3 69.5(3) 3_667 3_667
O4 S1 O3 110.5(3) . 3_667
O1 S1 O3 72.0(3) . 3_667
O1 S1 O3 108.0(3) 3_667 3_667
O4 S1 O3 110.5(3) 3_667 .
O4 S1 O3 69.5(3) . .
O1 S1 O3 108.0(3) . .
O1 S1 O3 72.0(3) 3_667 .
O3 S1 O3 180.0(3) 3_667 .
O4 S1 O2 69.3(3) 3_667 .
O4 S1 O2 110.7(3) . .
O1 S1 O2 71.9(2) . .
O1 S1 O2 108.1(2) 3_667 .
O3 S1 O2 106.9(2) 3_667 .
O3 S1 O2 73.1(3) . .
O4 S1 O2 110.7(3) 3_667 3_667
O4 S1 O2 69.3(3) . 3_667
O1 S1 O2 108.1(2) . 3_667
O1 S1 O2 71.9(2) 3_667 3_667
O3 S1 O2 73.1(3) 3_667 3_667
O3 S1 O2 106.9(2) . 3_667
O2 S1 O2 180.000(1) . 3_667
O19 Mo1 O18 104.94(19) . .
O19 Mo1 O9 104.5(2) . .
O18 Mo1 O9 95.60(16) . .
O19 Mo1 O20 101.22(18) . .
O18 Mo1 O20 87.25(13) . .
O9 Mo1 O20 152.43(18) . .
O19 Mo1 O12 100.6(2) . 3_667
O18 Mo1 O12 153.29(19) . 3_667
O9 Mo1 O12 85.48(14) . 3_667
O20 Mo1 O12 80.11(15) . 3_667
O19 Mo1 O1 159.51(19) . .
O18 Mo1 O1 93.70(16) . .
O9 Mo1 O1 64.59(17) . .
O20 Mo1 O1 87.88(16) . .
O12 Mo1 O1 62.62(17) 3_667 .
O16 Mo2 O14 103.9(2) . .
O16 Mo2 O17 103.71(17) . .
O14 Mo2 O17 95.68(16) . .
O16 Mo2 O15 103.1(2) . .
O14 Mo2 O15 87.03(14) . .
O17 Mo2 O15 151.52(19) . .
O16 Mo2 O18 101.47(17) . .
O14 Mo2 O18 153.60(19) . .
O17 Mo2 O18 85.38(12) . .
O15 Mo2 O18 80.09(14) . .
O16 Mo2 O3 161.40(17) . .
O14 Mo2 O3 64.93(19) . .
O17 Mo2 O3 92.51(16) . .
O15 Mo2 O3 62.98(18) . .
O18 Mo2 O3 88.68(15) . .
O10 Mo3 O8 103.11(19) . .
O10 Mo3 O15 104.25(19) . .
O8 Mo3 O15 95.12(19) . .
O10 Mo3 O11 102.90(18) . .
O8 Mo3 O11 152.8(2) . .
O15 Mo3 O11 86.08(15) . .
O10 Mo3 O21 101.80(18) . 3_667
O8 Mo3 O21 86.49(15) . 3_667
O15 Mo3 O21 152.8(2) . 3_667
O11 Mo3 O21 80.54(17) . 3_667
O22 Mo4 O21 104.2(2) . .
O22 Mo4 O20 103.83(18) . .
O21 Mo4 O20 94.93(16) . .
O22 Mo4 O7 102.8(2) . 3_667
O21 Mo4 O7 86.84(14) . 3_667
O20 Mo4 O7 152.0(2) . 3_667
O22 Mo4 O17 101.83(17) . .
O21 Mo4 O17 152.97(19) . .
O20 Mo4 O17 85.69(13) . .
O7 Mo4 O17 80.48(15) 3_667 .
O22 Mo4 O2 160.79(18) . 3_667
O21 Mo4 O2 65.18(18) . 3_667
O20 Mo4 O2 93.35(16) . 3_667
O7 Mo4 O2 62.05(18) 3_667 3_667
O17 Mo4 O2 87.80(16) . 3_667
O6 Mo5 O5 103.97(19) . .
O6 Mo5 O7 104.3(2) . .
O5 Mo5 O7 94.78(18) . .
O6 Mo5 O9 102.37(17) . .
O5 Mo5 O9 87.04(15) . .
O7 Mo5 O9 152.0(2) . .
O6 Mo5 O8 102.29(19) . .
O5 Mo5 O8 152.8(2) . .
O7 Mo5 O8 85.57(15) . .
O9 Mo5 O8 80.44(17) . .
O13 Mo6 O12 104.1(2) . .
O13 Mo6 O11 103.6(2) . .
O12 Mo6 O11 95.58(19) . .
O13 Mo6 O5 103.13(18) . 3_667
O12 Mo6 O5 86.48(15) . 3_667
O11 Mo6 O5 151.78(19) . 3_667
O13 Mo6 O14 102.3(2) . .
O12 Mo6 O14 152.4(2) . .
O11 Mo6 O14 85.72(15) . .
O5 Mo6 O14 79.97(17) 3_667 .
S1 O1 O4 54.9(2) . .
S1 O1 O3 54.8(2) . 3_667
O4 O1 O3 91.4(3) . 3_667
S1 O1 O2 55.0(2) . .
O4 O1 O2 91.7(3) . .
O3 O1 O2 87.4(3) 3_667 .
S1 O1 Mo1 127.5(3) . .
O4 O1 Mo1 72.9(2) . .
O3 O1 Mo1 138.3(3) 3_667 .
O2 O1 Mo1 130.2(3) . .
S1 O2 O4 53.0(2) . 3_667
S1 O2 O1 53.1(2) . .
O4 O2 O1 89.6(3) 3_667 .
S1 O2 O3 53.3(2) . .
O4 O2 O3 88.0(3) 3_667 .
O1 O2 O3 85.6(3) . .
S1 O2 Mo4 126.8(3) . 3_667
O4 O2 Mo4 73.9(2) 3_667 3_667
O1 O2 Mo4 139.3(3) . 3_667
O3 O2 Mo4 129.4(3) . 3_667
S1 O3 O4 53.1(2) . .
S1 O3 O1 53.2(2) . 3_667
O4 O3 O1 89.6(3) . 3_667
S1 O3 O2 53.6(2) . .
O4 O3 O2 88.3(3) . .
O1 O3 O2 85.9(3) 3_667 .
S1 O3 Mo2 127.3(3) . .
O4 O3 Mo2 74.3(2) . .
O1 O3 Mo2 131.4(3) 3_667 .
O2 O3 Mo2 137.3(3) . .
S1 O4 O1 57.6(2) . .
S1 O4 O2 57.6(2) . 3_667
O1 O4 O2 94.6(3) . 3_667
S1 O4 O3 57.4(2) . .
O1 O4 O3 94.3(3) . .
O2 O4 O3 92.8(3) 3_667 .
Mo5 O5 Mo6 142.1(2) . 3_667
Mo5 O7 Mo4 143.0(3) . 3_667
Mo3 O8 Mo5 142.1(2) . .
Mo1 O9 Mo5 142.1(2) . .
Mo6 O11 Mo3 142.4(2) . .
Mo6 O12 Mo1 143.0(2) . 3_667
Mo2 O14 Mo6 141.2(3) . .
Mo3 O15 Mo2 142.3(3) . .
Mo2 O17 Mo4 143.07(19) . .
Mo1 O18 Mo2 141.12(19) . .
Mo4 O20 Mo1 141.92(19) . .
Mo4 O21 Mo3 141.1(2) . 3_667
C6 O23 C7 117.0(3) . .
C8 O24 C9 110.8(3) . .
C11 O25 C10 117.9(3) . .
C16 O26 C17 117.1(3) . .
C19 O27 C18 111.0(3) . .
C1 O28 C20 118.5(3) . .
O28 C1 C2 125.7(4) . .
O28 C1 C6 115.2(4) . .
C2 C1 C6 119.1(4) . .
C3 C2 C1 120.7(5) . .
C2 C3 C4 120.3(4) . .
C3 C4 C5 119.9(5) . .
C6 C5 C4 119.8(4) . .
O23 C6 C5 124.8(4) . .
O23 C6 C1 115.1(4) . .
C5 C6 C1 120.2(4) . .
O23 C7 C8 108.5(3) . .
O24 C8 C7 110.6(3) . .
O24 C9 C10 109.6(3) . .
O25 C10 C9 107.9(3) . .
O25 C11 C12 125.0(4) . .
O25 C11 C16 115.6(3) . .
C12 C11 C16 119.4(4) . .
C11 C12 C13 119.6(4) . .
C14 C13 C12 120.4(4) . .
C13 C14 C15 120.5(4) . .
C16 C15 C14 119.7(4) . .
C15 C16 O26 124.8(4) . .
C15 C16 C11 120.3(4) . .
O26 C16 C11 114.9(3) . .
O26 C17 C18 107.3(3) . .
O27 C18 C17 110.0(3) . .
O27 C19 C20 110.0(4) . .
O28 C20 C19 107.0(3) . .
C22 C21 C26 122.7(4) . .
C22 C21 N1 118.6(4) . .
C26 C21 N1 118.7(4) . .
C21 C22 C23 117.1(4) . .
F1 C23 C24 119.2(5) . .
F1 C23 C22 118.2(5) . .
C24 C23 C22 122.6(5) . .
C23 C24 C25 118.5(5) . .
F2 C25 C26 120.2(9) . .
F2 C25 C24 118.9(8) . .
C26 C25 C24 120.8(5) . .
C25 C26 C21 118.2(5) . .
N2 C28 C27 179.2(7) . .
N3 C30 C29 178.4(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O4 1.420(5) 3_667
S1 O4 1.420(5) .
S1 O1 1.466(4) .
S1 O1 1.466(4) 3_667
S1 O3 1.495(4) 3_667
S1 O3 1.495(4) .
S1 O2 1.501(4) .
S1 O2 1.501(4) 3_667
Mo1 O19 1.654(3) .
Mo1 O18 1.821(3) .
Mo1 O9 1.837(3) .
Mo1 O20 1.972(3) .
Mo1 O12 1.997(3) 3_667
Mo1 O1 2.504(5) .
Mo2 O16 1.653(3) .
Mo2 O14 1.824(3) .
Mo2 O17 1.834(3) .
Mo2 O15 1.972(3) .
Mo2 O18 2.002(3) .
Mo2 O3 2.497(5) .
Mo3 O10 1.653(3) .
Mo3 O8 1.829(3) .
Mo3 O15 1.833(4) .
Mo3 O11 1.983(3) .
Mo3 O21 1.986(4) 3_667
Mo4 O22 1.648(3) .
Mo4 O21 1.829(3) .
Mo4 O20 1.837(3) .
Mo4 O7 1.966(3) 3_667
Mo4 O17 1.993(3) .
Mo4 O2 2.491(5) 3_667
Mo5 O6 1.656(3) .
Mo5 O5 1.829(3) .
Mo5 O7 1.833(4) .
Mo5 O9 1.976(4) .
Mo5 O8 1.987(3) .
Mo6 O13 1.655(3) .
Mo6 O12 1.819(4) .
Mo6 O11 1.833(3) .
Mo6 O5 1.981(3) 3_667
Mo6 O14 1.996(4) .
F1 C23 1.342(7) .
F2 C25 1.310(12) .
O1 O4 1.605(6) .
O1 O3 1.741(6) 3_667
O1 O2 1.742(6) .
O2 O4 1.662(6) 3_667
O2 O3 1.784(6) .
O2 Mo4 2.491(5) 3_667
O3 O4 1.662(6) .
O3 O1 1.741(6) 3_667
O4 O2 1.662(6) 3_667
O5 Mo6 1.981(3) 3_667
O7 Mo4 1.966(3) 3_667
O12 Mo1 1.997(3) 3_667
O21 Mo3 1.986(4) 3_667
O23 C6 1.379(5) .
O23 C7 1.430(5) .
O24 C8 1.426(5) .
O24 C9 1.430(5) .
O25 C11 1.376(5) .
O25 C10 1.441(4) .
O26 C16 1.387(5) .
O26 C17 1.439(4) .
O27 C19 1.428(5) .
O27 C18 1.429(5) .
O28 C1 1.369(5) .
O28 C20 1.438(5) .
N1 C21 1.472(5) .
N2 C28 1.143(7) .
N3 C30 1.122(6) .
C1 C2 1.389(6) .
C1 C6 1.406(6) .
C2 C3 1.379(8) .
C3 C4 1.380(8) .
C4 C5 1.402(6) .
C5 C6 1.381(6) .
C7 C8 1.506(6) .
C9 C10 1.505(5) .
C11 C12 1.386(5) .
C11 C16 1.410(5) .
C12 C13 1.404(6) .
C13 C14 1.362(7) .
C14 C15 1.400(6) .
C15 C16 1.371(6) .
C17 C18 1.505(6) .
C19 C20 1.498(7) .
C21 C22 1.380(6) .
C21 C26 1.388(6) .
C22 C23 1.388(6) .
C23 C24 1.372(8) .
C24 C25 1.398(9) .
C25 C26 1.385(7) .
C27 C28 1.439(7) .
C29 C30 1.456(7) .
