#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:52:11 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180521 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/90/7219011.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_7219011
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 H74 I2 Mo12 N6 O52 S'
_chemical_formula_weight         3148.40
_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                 103.97(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.113(2)
_cell_length_b                   31.240(6)
_cell_length_c                   13.533(3)
_cell_measurement_temperature    173(2)
_cell_volume                     4559.3(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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            43779
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    2.392
_exptl_absorpt_correction_T_max  0.787
_exptl_absorpt_correction_T_min  0.602
_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    2.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3036.0
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.862
_refine_diff_density_min         -1.463
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         10328
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0390P)²+12.8561P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                9089
_reflns_number_total             10328
_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        4559.2(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7219011
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
S1 S 0.5000 0.0000 1.0000 0.0154(2) Uani 1 2 d S
Mo1 Mo 0.21522(3) 0.022757(10) 1.07234(2) 0.02016(7) Uani 1 1 d .
Mo2 Mo 0.49294(3) 0.083069(10) 1.18196(2) 0.02203(7) Uani 1 1 d .
Mo3 Mo 0.47563(3) 0.110310(10) 0.91886(3) 0.02611(8) Uani 1 1 d .
Mo4 Mo 0.23817(3) -0.070547(10) 0.92053(2) 0.02374(8) Uani 1 1 d .
Mo5 Mo 0.23063(3) 0.035579(10) 0.81137(2) 0.02404(8) Uani 1 1 d .
Mo6 Mo 0.52740(3) 0.027767(11) 0.74762(2) 0.02447(8) Uani 1 1 d .
I1 I 1.13217(4) 0.283869(10) 0.25328(3) 0.04992(10) Uani 1 1 d .
N1 N 0.9083(3) 0.17518(10) 0.4767(2) 0.0231(6) Uani 1 1 d .
H1A H 0.9762 0.1837 0.5220 0.035 Uiso 1 1 calc R
H1B H 0.9075 0.1467 0.4729 0.035 Uiso 1 1 calc R
H1C H 0.8414 0.1842 0.4958 0.035 Uiso 1 1 calc R
N2 N 0.8806(5) 0.14767(16) 0.6815(3) 0.0544(12) Uani 1 1 d .
N3 N 0.7804(4) 0.31393(17) 0.8813(4) 0.0650(14) Uani 1 1 d .
O1 O 0.5395(4) 0.04359(14) 1.0334(3) 0.0166(9) Uani 0.50 1 d P
O2 O 0.4459(4) 0.01372(15) 1.0820(3) 0.0165(9) Uani 0.50 1 d P
O3 O 0.3649(4) -0.00232(14) 0.9706(3) 0.0152(9) Uani 0.50 1 d P
O4 O 0.4550(4) 0.02951(15) 0.9099(3) 0.0173(9) Uani 0.50 1 d P
O5 O 0.4792(3) 0.12326(11) 1.2580(3) 0.0511(10) Uani 1 1 d .
O6 O 0.5080(3) 0.03527(10) 1.2610(3) 0.0490(9) Uani 1 1 d .
O7 O 0.3149(3) -0.01242(10) 1.1873(3) 0.0490(10) Uani 1 1 d .
O8 O 0.0872(3) 0.03068(11) 1.1109(3) 0.0489(9) Uani 1 1 d .
O9 O 0.6547(3) 0.08477(15) 1.1730(3) 0.0573(11) Uani 1 1 d .
O10 O 0.3163(3) 0.06705(11) 1.1293(3) 0.0510(10) Uani 1 1 d .
O11 O 0.1904(5) -0.03534(10) 1.0116(2) 0.0563(11) Uani 1 1 d .
O12 O 0.1167(3) -0.10223(12) 0.8801(3) 0.0460(8) Uani 1 1 d .
O13 O 0.1810(4) 0.04343(9) 0.9424(2) 0.0498(10) Uani 1 1 d .
O14 O 0.4553(3) 0.11282(16) 1.0480(3) 0.0634(13) Uani 1 1 d .
O15 O 0.3217(3) 0.08938(14) 0.8613(4) 0.0725(15) Uani 1 1 d .
O16 O 0.6558(3) 0.10275(15) 0.9845(3) 0.0569(11) Uani 1 1 d .
O17 O 0.1993(4) -0.02133(10) 0.8238(2) 0.0527(10) Uani 1 1 d .
O18 O 0.1065(3) 0.05325(11) 0.7272(2) 0.0389(7) Uani 1 1 d .
O19 O 0.3461(3) 0.02817(13) 0.7366(4) 0.0671(14) Uani 1 1 d .
O20 O 0.5310(3) 0.08057(14) 0.8077(4) 0.0680(14) Uani 1 1 d .
O21 O 0.4658(3) 0.16105(9) 0.8836(3) 0.0424(8) Uani 1 1 d .
O22 O 0.5381(3) 0.03877(11) 0.6303(2) 0.0382(7) Uani 1 1 d .
O23 O 0.9416(2) 0.08368(9) 0.4724(2) 0.0291(6) Uani 1 1 d .
O24 O 0.6994(2) 0.11469(8) 0.4496(2) 0.0260(5) Uani 1 1 d .
O25 O 0.6711(2) 0.20203(9) 0.5011(2) 0.0284(6) Uani 1 1 d .
O26 O 0.8588(3) 0.24985(9) 0.5756(2) 0.0360(7) Uani 1 1 d .
O27 O 1.1031(3) 0.21435(9) 0.6338(2) 0.0295(6) Uani 1 1 d .
O28 O 1.1314(2) 0.12795(9) 0.5690(2) 0.0298(6) Uani 1 1 d .
C1 C 1.1579(4) 0.09447(13) 0.5112(3) 0.0269(8) Uani 1 1 d .
C2 C 1.2760(4) 0.08343(15) 0.5026(3) 0.0339(9) Uani 1 1 d .
H2 H 1.3446 0.0986 0.5389 0.041 Uiso 1 1 calc R
C3 C 1.2920(4) 0.04978(15) 0.4398(3) 0.0370(10) Uani 1 1 d .
H3 H 1.3715 0.0425 0.4350 0.044 Uiso 1 1 calc R
C4 C 1.1915(4) 0.02707(14) 0.3845(3) 0.0346(9) Uani 1 1 d .
H4 H 1.2030 0.0050 0.3416 0.042 Uiso 1 1 calc R
C5 C 1.0715(4) 0.03773(13) 0.3937(3) 0.0305(8) Uani 1 1 d .
H5 H 1.0034 0.0224 0.3572 0.037 Uiso 1 1 calc R
C6 C 1.0546(4) 0.07108(12) 0.4570(3) 0.0260(8) Uani 1 1 d .
C7 C 0.8350(4) 0.05789(12) 0.4274(3) 0.0277(8) Uani 1 1 d .
H7A H 0.8537 0.0278 0.4403 0.033 Uiso 1 1 calc R
H7B H 0.8107 0.0624 0.3544 0.033 Uiso 1 1 calc R
C8 C 0.7322(4) 0.07145(13) 0.4756(3) 0.0292(8) Uani 1 1 d .
H8A H 0.6606 0.0531 0.4518 0.035 Uiso 1 1 calc R
H8B H 0.7593 0.0686 0.5490 0.035 Uiso 1 1 calc R
C9 C 0.6052(4) 0.12898(13) 0.4978(3) 0.0302(8) Uani 1 1 d .
H9A H 0.6364 0.1276 0.5712 0.036 Uiso 1 1 calc R
H9B H 0.5338 0.1102 0.4790 0.036 Uiso 1 1 calc R
C10 C 0.5664(4) 0.17394(13) 0.4673(3) 0.0297(8) Uani 1 1 d .
H10A H 0.5368 0.1757 0.3938 0.036 Uiso 1 1 calc R
H10B H 0.4996 0.1825 0.4977 0.036 Uiso 1 1 calc R
C11 C 0.6474(4) 0.24499(13) 0.4937(3) 0.0278(8) Uani 1 1 d .
C12 C 0.5321(4) 0.26346(13) 0.4535(3) 0.0304(8) Uani 1 1 d .
H12 H 0.4633 0.2462 0.4283 0.036 Uiso 1 1 calc R
C13 C 0.5198(5) 0.30819(15) 0.4510(3) 0.0401(10) Uani 1 1 d .
H13 H 0.4426 0.3205 0.4241 0.048 Uiso 1 1 calc R
C14 C 0.6209(5) 0.33408(14) 0.4881(4) 0.0446(11) Uani 1 1 d .
H14 H 0.6122 0.3637 0.4853 0.054 Uiso 1 1 calc R
C15 C 0.7371(5) 0.31553(14) 0.5301(3) 0.0386(10) Uani 1 1 d .
H15 H 0.8053 0.3330 0.5555 0.046 Uiso 1 1 calc R
C16 C 0.7508(4) 0.27162(13) 0.5339(3) 0.0308(8) Uani 1 1 d .
C17 C 0.9624(4) 0.27336(13) 0.6343(3) 0.0356(9) Uani 1 1 d .
H17A H 0.9348 0.2938 0.6780 0.043 Uiso 1 1 calc R
H17B H 1.0035 0.2888 0.5896 0.043 Uiso 1 1 calc R
C18 C 1.0499(4) 0.24140(15) 0.6974(3) 0.0366(10) Uani 1 1 d .
H18A H 1.1154 0.2565 0.7451 0.044 Uiso 1 1 calc R
H18B H 1.0053 0.2240 0.7362 0.044 Uiso 1 1 calc R
C19 C 1.1843(4) 0.18305(15) 0.6938(3) 0.0353(9) Uani 1 1 d .
H19A H 1.1391 0.1667 0.7339 0.042 Uiso 1 1 calc R
H19B H 1.2525 0.1974 0.7402 0.042 Uiso 1 1 calc R
C20 C 1.2342(4) 0.15344(14) 0.6257(3) 0.0341(9) Uani 1 1 d .
H20A H 1.2706 0.1698 0.5794 0.041 Uiso 1 1 calc R
H20B H 1.2977 0.1350 0.6661 0.041 Uiso 1 1 calc R
C21 C 0.9082(3) 0.19322(12) 0.3765(3) 0.0223(7) Uani 1 1 d .
C22 C 0.9958(4) 0.22401(13) 0.3687(3) 0.0280(8) Uani 1 1 d .
H22 H 1.0535 0.2334 0.4263 0.034 Uiso 1 1 calc R
C23 C 0.9953(4) 0.24047(13) 0.2728(3) 0.0339(9) Uani 1 1 d .
C24 C 0.9066(5) 0.22674(15) 0.1870(3) 0.0386(10) Uani 1 1 d .
H24 H 0.9050 0.2383 0.1234 0.046 Uiso 1 1 calc R
C25 C 0.8212(4) 0.19584(16) 0.1971(3) 0.0397(10) Uani 1 1 d .
H25 H 0.7634 0.1863 0.1396 0.048 Uiso 1 1 calc R
C26 C 0.8203(4) 0.17880(13) 0.2918(3) 0.0308(8) Uani 1 1 d .
H26 H 0.7623 0.1582 0.2983 0.037 Uiso 1 1 calc R
C27 C 0.8777(5) 0.09041(17) 0.8198(4) 0.0490(12) Uani 1 1 d .
H28A H 0.8081 0.0959 0.8484 0.073 Uiso 1 1 calc R
H28B H 0.9529 0.0918 0.8726 0.073 Uiso 1 1 calc R
H28C H 0.8698 0.0625 0.7895 0.073 Uiso 1 1 calc R
C28 C 0.8814(4) 0.12273(15) 0.7417(3) 0.0360(9) Uani 1 1 d .
C29 C 0.6443(5) 0.36547(17) 0.7517(4) 0.0453(11) Uani 1 1 d .
H30A H 0.6000 0.3496 0.6936 0.068 Uiso 1 1 calc R
H30B H 0.6952 0.3867 0.7303 0.068 Uiso 1 1 calc R
H30C H 0.5863 0.3793 0.7836 0.068 Uiso 1 1 calc R
C30 C 0.7221(4) 0.33660(17) 0.8237(4) 0.0443(11) 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'
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'
I I -0.4742 1.8119 '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
O2 S1 O2 180.00(18) . 3_657
O2 S1 O3 111.5(2) . 3_657
O2 S1 O3 68.5(2) 3_657 3_657
O2 S1 O3 68.5(2) . .
O2 S1 O3 111.5(2) 3_657 .
O3 S1 O3 180.0 3_657 .
O2 S1 O1 68.8(3) . .
O2 S1 O1 111.2(3) 3_657 .
O3 S1 O1 70.0(2) 3_657 .
O3 S1 O1 110.0(2) . .
O2 S1 O1 111.2(3) . 3_657
O2 S1 O1 68.8(3) 3_657 3_657
O3 S1 O1 110.0(2) 3_657 3_657
O3 S1 O1 70.0(2) . 3_657
O1 S1 O1 180.00(13) . 3_657
O2 S1 O4 108.6(3) . .
O2 S1 O4 71.4(3) 3_657 .
O3 S1 O4 107.9(3) 3_657 .
O3 S1 O4 72.1(3) . .
O1 S1 O4 72.5(3) . .
O1 S1 O4 107.5(3) 3_657 .
O2 S1 O4 71.4(3) . 3_657
O2 S1 O4 108.6(3) 3_657 3_657
O3 S1 O4 72.1(3) 3_657 3_657
O3 S1 O4 107.9(3) . 3_657
O1 S1 O4 107.5(3) . 3_657
O1 S1 O4 72.5(3) 3_657 3_657
O4 S1 O4 180.0(3) . 3_657
O8 Mo1 O13 104.9(2) . .
O8 Mo1 O10 104.0(2) . .
O13 Mo1 O10 95.87(16) . .
O8 Mo1 O11 102.98(19) . .
O13 Mo1 O11 87.04(13) . .
O10 Mo1 O11 151.12(19) . .
O8 Mo1 O7 101.17(18) . .
O13 Mo1 O7 152.72(18) . .
O10 Mo1 O7 85.40(13) . .
O11 Mo1 O7 79.38(14) . .
O5 Mo2 O6 105.4(2) . .
O5 Mo2 O9 105.0(2) . .
O6 Mo2 O9 96.34(17) . .
O5 Mo2 O10 100.54(18) . .
O6 Mo2 O10 86.95(14) . .
O9 Mo2 O10 152.29(19) . .
O5 Mo2 O14 100.5(2) . .
O6 Mo2 O14 152.58(19) . .
O9 Mo2 O14 85.41(14) . .
O10 Mo2 O14 79.53(16) . .
O5 Mo2 O1 159.55(19) . .
O6 Mo2 O1 93.45(17) . .
O9 Mo2 O1 64.32(17) . .
O10 Mo2 O1 88.06(17) . .
O14 Mo2 O1 62.60(17) . .
O21 Mo3 O14 102.82(19) . .
O21 Mo3 O15 103.4(2) . .
O14 Mo3 O15 96.0(2) . .
O21 Mo3 O20 103.93(19) . .
O14 Mo3 O20 151.8(2) . .
O15 Mo3 O20 86.49(15) . .
O21 Mo3 O16 103.36(18) . .
O14 Mo3 O16 85.51(15) . .
O15 Mo3 O16 152.2(2) . .
O20 Mo3 O16 79.70(17) . .
O12 Mo4 O16 103.9(2) . 3_657
O12 Mo4 O11 103.70(19) . .
O16 Mo4 O11 95.78(17) 3_657 .
O12 Mo4 O9 102.81(18) . 3_657
O16 Mo4 O9 86.60(14) 3_657 3_657
O11 Mo4 O9 152.0(2) . 3_657
O12 Mo4 O17 102.32(18) . .
O16 Mo4 O17 152.57(19) 3_657 .
O11 Mo4 O17 85.77(14) . .
O9 Mo4 O17 79.79(15) 3_657 .
O18 Mo5 O17 104.01(18) . .
O18 Mo5 O19 103.9(2) . .
O17 Mo5 O19 95.89(18) . .
O18 Mo5 O15 102.8(2) . .
O17 Mo5 O15 151.8(2) . .
O19 Mo5 O15 85.86(15) . .
O18 Mo5 O13 101.96(16) . .
O17 Mo5 O13 86.44(14) . .
O19 Mo5 O13 152.61(19) . .
O15 Mo5 O13 79.74(16) . .
O22 Mo6 O7 103.55(17) . 3_657
O22 Mo6 O20 103.9(2) . .
O7 Mo6 O20 96.11(18) 3_657 .
O22 Mo6 O19 103.50(19) . .
O7 Mo6 O19 151.3(2) 3_657 .
O20 Mo6 O19 86.59(15) . .
O22 Mo6 O6 101.90(17) . 3_657
O7 Mo6 O6 85.54(13) 3_657 3_657
O20 Mo6 O6 153.01(19) . 3_657
O19 Mo6 O6 79.67(16) . 3_657
O22 Mo6 O4 160.81(16) . .
O7 Mo6 O4 93.24(17) 3_657 .
O20 Mo6 O4 64.59(19) . .
O19 Mo6 O4 62.11(18) . .
O6 Mo6 O4 88.43(16) 3_657 .
S1 O1 O2 55.1(2) . .
S1 O1 O3 54.8(2) . 3_657
O2 O1 O3 92.5(3) . 3_657
S1 O1 O4 55.0(2) . .
O2 O1 O4 89.7(3) . .
O3 O1 O4 88.6(3) 3_657 .
S1 O1 Mo2 126.6(3) . .
O2 O1 Mo2 71.8(2) . .
O3 O1 Mo2 130.9(3) 3_657 .
O4 O1 Mo2 135.6(3) . .
S1 O2 O3 56.0(2) . .
S1 O2 O1 56.1(2) . .
O3 O2 O1 93.7(3) . .
S1 O2 O4 56.1(2) . 3_657
O3 O2 O4 91.1(3) . 3_657
O1 O2 O4 90.7(3) . 3_657
S1 O3 O2 55.4(2) . .
S1 O3 O1 55.2(2) . 3_657
O2 O3 O1 93.0(3) . 3_657
S1 O3 O4 55.4(2) . .
O2 O3 O4 90.5(3) . .
O1 O3 O4 89.0(3) 3_657 .
S1 O4 O2 52.6(2) . 3_657
S1 O4 O3 52.5(2) . .
O2 O4 O3 87.4(3) 3_657 .
S1 O4 O1 52.5(2) . .
O2 O4 O1 87.1(3) 3_657 .
O3 O4 O1 86.1(3) . .
S1 O4 Mo6 125.2(3) . .
O2 O4 Mo6 72.8(2) 3_657 .
O3 O4 Mo6 137.5(3) . .
O1 O4 Mo6 128.5(3) . .
Mo2 O6 Mo6 141.4(2) . 3_657
Mo6 O7 Mo1 143.5(2) 3_657 .
Mo2 O9 Mo4 141.7(2) . 3_657
Mo1 O10 Mo2 142.6(2) . .
Mo4 O11 Mo1 142.9(2) . .
Mo1 O13 Mo5 140.8(2) . .
Mo3 O14 Mo2 143.9(2) . .
Mo3 O15 Mo5 142.7(3) . .
Mo4 O16 Mo3 141.9(2) 3_657 .
Mo5 O17 Mo4 142.5(2) . .
Mo5 O19 Mo6 142.6(3) . .
Mo6 O20 Mo3 141.1(3) . .
C6 O23 C7 117.5(3) . .
C8 O24 C9 110.8(3) . .
C11 O25 C10 116.6(3) . .
C16 O26 C17 118.6(3) . .
C18 O27 C19 110.8(3) . .
C1 O28 C20 117.9(3) . .
O28 C1 C2 124.8(4) . .
O28 C1 C6 115.4(3) . .
C2 C1 C6 119.7(4) . .
C1 C2 C3 120.1(4) . .
C4 C3 C2 120.9(4) . .
C3 C4 C5 119.3(4) . .
C6 C5 C4 120.2(4) . .
O23 C6 C5 124.8(4) . .
O23 C6 C1 115.5(3) . .
C5 C6 C1 119.7(4) . .
O23 C7 C8 107.0(3) . .
O24 C8 C7 109.6(3) . .
O24 C9 C10 111.1(3) . .
O25 C10 C9 109.1(3) . .
O25 C11 C12 125.4(4) . .
O25 C11 C16 115.1(4) . .
C12 C11 C16 119.5(4) . .
C11 C12 C13 119.8(4) . .
C14 C13 C12 120.7(4) . .
C13 C14 C15 119.6(4) . .
C16 C15 C14 120.5(4) . .
O26 C16 C15 125.7(4) . .
O26 C16 C11 114.4(4) . .
C15 C16 C11 119.8(4) . .
O26 C17 C18 107.3(3) . .
O27 C18 C17 110.7(3) . .
O27 C19 C20 110.2(3) . .
O28 C20 C19 107.6(3) . .
C26 C21 C22 121.8(4) . .
C26 C21 N1 118.8(3) . .
C22 C21 N1 119.4(3) . .
C21 C22 C23 118.7(4) . .
C22 C23 C24 120.2(4) . .
C22 C23 I1 121.0(3) . .
C24 C23 I1 118.7(3) . .
C25 C24 C23 119.7(4) . .
C24 C25 C26 121.0(4) . .
C21 C26 C25 118.5(4) . .
N2 C28 C27 177.9(6) . .
N3 C30 C29 178.1(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O2 1.450(4) .
S1 O2 1.450(4) 3_657
S1 O3 1.460(4) 3_657
S1 O3 1.460(4) .
S1 O1 1.468(5) .
S1 O1 1.468(5) 3_657
S1 O4 1.514(5) .
S1 O4 1.514(5) 3_657
Mo1 O8 1.648(3) .
Mo1 O13 1.825(3) .
Mo1 O10 1.831(3) .
Mo1 O11 1.984(3) .
Mo1 O7 2.006(3) .
Mo2 O5 1.654(3) .
Mo2 O6 1.821(3) .
Mo2 O9 1.832(3) .
Mo2 O10 1.984(3) .
Mo2 O14 1.989(3) .
Mo2 O1 2.517(5) .
Mo3 O21 1.652(3) .
Mo3 O14 1.818(4) .
Mo3 O15 1.821(4) .
Mo3 O20 1.988(4) .
Mo3 O16 1.998(3) .
Mo4 O12 1.656(3) .
Mo4 O16 1.823(3) 3_657
Mo4 O11 1.823(3) .
Mo4 O9 1.986(3) 3_657
Mo4 O17 1.998(3) .
Mo5 O18 1.657(3) .
Mo5 O17 1.827(3) .
Mo5 O19 1.830(4) .
Mo5 O15 1.994(3) .
Mo5 O13 1.995(3) .
Mo6 O22 1.657(3) .
Mo6 O7 1.825(3) 3_657
Mo6 O20 1.835(4) .
Mo6 O19 1.984(3) .
Mo6 O6 2.006(3) 3_657
Mo6 O4 2.515(5) .
I1 C23 2.101(4) .
N1 C21 1.468(5) .
N2 C28 1.125(6) .
N3 C30 1.133(7) .
O1 O2 1.649(6) .
O1 O3 1.680(6) 3_657
O1 O4 1.764(6) .
O2 O3 1.638(6) .
O2 O4 1.730(6) 3_657
O3 O1 1.680(6) 3_657
O3 O4 1.750(6) .
O4 O2 1.730(6) 3_657
O6 Mo6 2.006(3) 3_657
O7 Mo6 1.825(3) 3_657
O9 Mo4 1.986(3) 3_657
O16 Mo4 1.823(3) 3_657
O23 C6 1.379(5) .
O23 C7 1.440(4) .
O24 C8 1.421(5) .
O24 C9 1.433(5) .
O25 C11 1.367(5) .
O25 C10 1.441(4) .
O26 C16 1.377(5) .
O26 C17 1.433(5) .
O27 C18 1.433(5) .
O27 C19 1.441(5) .
O28 C1 1.380(5) .
O28 C20 1.451(5) .
C1 C2 1.389(6) .
C1 C6 1.409(5) .
C2 C3 1.390(6) .
C3 C4 1.381(7) .
C4 C5 1.409(6) .
C5 C6 1.390(6) .
C7 C8 1.506(6) .
C9 C10 1.498(6) .
C11 C12 1.391(6) .
C11 C16 1.416(6) .
C12 C13 1.404(6) .
C13 C14 1.377(7) .
C14 C15 1.404(7) .
C15 C16 1.380(6) .
C17 C18 1.507(7) .
C19 C20 1.503(6) .
C21 C26 1.389(5) .
C21 C22 1.390(5) .
C22 C23 1.395(6) .
C23 C24 1.397(7) .
C24 C25 1.383(7) .
C25 C26 1.390(6) .
C27 C28 1.470(7) .
C29 C30 1.450(7) .
