#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/90/7219009.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_7219009
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 Cl2 Mo12 N6 O52 S'
_chemical_formula_weight         2963.49
_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                 105.12(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.273(2)
_cell_length_b                   31.417(6)
_cell_length_c                   13.312(3)
_cell_measurement_temperature    173(2)
_cell_volume                     4551.4(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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0298
_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            43588
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    1.777
_exptl_absorpt_correction_T_max  0.808
_exptl_absorpt_correction_T_min  0.688
_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    2.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2888.0
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.989
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         10350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0314
_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)+(0.0187P)²+17.0916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                8582
_reflns_number_total             10350
_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        4551.4(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        ' C60 H72 Cl2 Mo12 N6 O52 S'
_cod_database_code               7219009
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 1.0000 0.0000 0.0166(2) Uani 1 2 d S . .
Mo1 Mo 0.47184(3) 1.024444(12) 0.25780(3) 0.02488(8) Uani 1 1 d . . .
Mo2 Mo 0.76294(3) 1.037651(11) 0.19663(3) 0.02627(9) Uani 1 1 d . . .
Mo3 Mo 0.50099(3) 0.915455(11) 0.18229(3) 0.02424(8) Uani 1 1 d . . .
Mo4 Mo 0.22114(3) 0.972975(11) 0.06936(3) 0.02264(8) Uani 1 1 d . . .
Mo5 Mo 0.76655(3) 0.933321(12) 0.08381(3) 0.02850(9) Uani 1 1 d . . .
Mo6 Mo 0.48820(3) 0.891041(11) -0.08618(3) 0.02970(9) Uani 1 1 d . . .
Cl1 Cl 1.0796(3) 0.72657(8) 0.2457(2) 0.0606(9) Uani 0.569(4) 1 d P A 1
Cl2 Cl 0.7332(3) 0.81427(10) 0.0817(2) 0.0491(10) Uani 0.431(4) 1 d P A 2
O1 O 0.5415(5) 0.95573(16) 0.0332(4) 0.0194(11) Uani 0.50 1 d P . .
O2 O 0.6369(5) 1.00049(16) 0.0318(4) 0.0173(10) Uani 0.50 1 d P . .
O3 O 0.5400(5) 1.02752(16) 0.0941(4) 0.0185(10) Uani 0.50 1 d P . .
O4 O 0.5496(4) 1.01394(16) -0.0812(4) 0.0185(10) Uani 0.50 1 d P . .
O5 O 0.0945(3) 0.96292(12) 0.1047(3) 0.0546(11) Uani 1 1 d . . .
O6 O 0.1903(5) 0.95294(11) -0.0642(3) 0.0589(12) Uani 1 1 d . . .
O7 O 0.3251(3) 0.92947(11) 0.1272(3) 0.0449(9) Uani 1 1 d . . .
O8 O 0.3162(3) 1.00792(10) 0.1886(3) 0.0414(8) Uani 1 1 d . . .
O9 O 0.4867(4) 0.84130(11) -0.1256(3) 0.0484(9) Uani 1 1 d . . .
O10 O 0.4669(3) 0.88664(17) 0.0442(3) 0.0716(15) Uani 1 1 d . . .
O11 O 0.4933(4) 0.87484(11) 0.2588(3) 0.0536(11) Uani 1 1 d . . .
O12 O 0.5120(3) 0.96226(11) 0.2650(3) 0.0426(9) Uani 1 1 d . . .
O13 O 0.4615(3) 1.03405(13) 0.3775(3) 0.0485(10) Uani 1 1 d . . .
O14 O 0.4621(3) 1.07722(13) 0.1982(4) 0.0657(13) Uani 1 1 d . . .
O15 O 0.6645(3) 0.90093(17) -0.0168(3) 0.0672(14) Uani 1 1 d . . .
O16 O 0.6617(3) 0.91630(16) 0.1759(3) 0.0649(13) Uani 1 1 d . . .
O17 O 0.6509(3) 1.02744(13) 0.2715(4) 0.0642(13) Uani 1 1 d . . .
O18 O 0.6673(3) 1.09020(13) 0.1472(4) 0.0652(13) Uani 1 1 d . . .
O19 O 0.8850(3) 1.05571(11) 0.2839(2) 0.0383(8) Uani 1 1 d . . .
O20 O 0.8096(5) 0.96953(11) -0.0075(3) 0.0630(13) Uani 1 1 d . . .
O21 O 0.8002(5) 0.98143(11) 0.1832(3) 0.0609(13) Uani 1 1 d . . .
O22 O 0.8893(3) 0.90310(11) 0.1269(3) 0.0388(8) Uani 1 1 d . . .
O23 O 0.9456(3) 0.91554(10) 0.4752(2) 0.0301(7) Uani 1 1 d . . .
O24 O 0.7056(3) 0.88609(9) 0.4622(2) 0.0284(6) Uani 1 1 d . . .
O25 O 0.6763(3) 0.80054(9) 0.5250(2) 0.0300(7) Uani 1 1 d . . .
O26 O 0.8652(3) 0.75321(10) 0.5932(3) 0.0392(8) Uani 1 1 d . . .
O27 O 1.1103(3) 0.78586(10) 0.6397(2) 0.0319(7) Uani 1 1 d . . .
O28 O 1.1348(3) 0.86985(9) 0.5653(2) 0.0291(6) Uani 1 1 d . . .
N1 N 0.9066(3) 0.82585(11) 0.4839(3) 0.0259(7) Uani 1 1 d . . .
H1A H 0.8513 0.8125 0.5096 0.039 Uiso 1 1 calc R . .
H1B H 0.8886 0.8535 0.4772 0.039 Uiso 1 1 calc R . .
H1C H 0.9810 0.8225 0.5269 0.039 Uiso 1 1 calc R . .
N2 N 0.2894(5) 0.80761(19) 0.3640(5) 0.0777(18) Uani 1 1 d . . .
N3 N 0.4065(5) 0.64240(15) 0.1920(4) 0.0485(11) Uani 1 1 d . . .
C1 C 1.1580(4) 0.90323(13) 0.5053(3) 0.0262(8) Uani 1 1 d . . .
C2 C 1.2726(4) 0.91363(15) 0.4932(4) 0.0343(10) Uani 1 1 d . . .
H2 H 1.3413 0.8982 0.5283 0.041 Uiso 1 1 calc R . .
C3 C 1.2854(5) 0.94718(16) 0.4286(4) 0.0392(11) Uani 1 1 d . . .
H3 H 1.3626 0.9540 0.4205 0.047 Uiso 1 1 calc R . .
C4 C 1.1840(5) 0.97030(15) 0.3767(4) 0.0372(11) Uani 1 1 d . . .
H4 H 1.1927 0.9924 0.3328 0.045 Uiso 1 1 calc R . .
C5 C 1.0680(4) 0.96050(13) 0.3901(3) 0.0303(9) Uani 1 1 d . . .
H5 H 0.9997 0.9762 0.3552 0.036 Uiso 1 1 calc R . .
C6 C 1.0546(4) 0.92765(13) 0.4549(3) 0.0251(8) Uani 1 1 d . . .
C7 C 0.8391(4) 0.94180(14) 0.4333(3) 0.0285(9) Uani 1 1 d . . .
H7A H 0.8089 0.9373 0.3589 0.034 Uiso 1 1 calc R . .
H7B H 0.8601 0.9716 0.4455 0.034 Uiso 1 1 calc R . .
C8 C 0.7425(4) 0.92933(13) 0.4876(4) 0.0299(9) Uani 1 1 d . . .
H8A H 0.7753 0.9322 0.5623 0.036 Uiso 1 1 calc R . .
H8B H 0.6720 0.9480 0.4660 0.036 Uiso 1 1 calc R . .
C9 C 0.6143(4) 0.87312(15) 0.5132(4) 0.0349(10) Uani 1 1 d . . .
H9A H 0.5441 0.8921 0.4935 0.042 Uiso 1 1 calc R . .
H9B H 0.6478 0.8751 0.5880 0.042 Uiso 1 1 calc R . .
C10 C 0.5741(4) 0.82866(14) 0.4845(4) 0.0322(10) Uani 1 1 d . . .
H10A H 0.5063 0.8213 0.5135 0.039 Uiso 1 1 calc R . .
H10B H 0.5465 0.8259 0.4094 0.039 Uiso 1 1 calc R . .
C11 C 0.6542(4) 0.75753(14) 0.5104(3) 0.0301(9) Uani 1 1 d . . .
C12 C 0.5413(5) 0.73925(16) 0.4654(3) 0.0358(10) Uani 1 1 d . . .
H12 H 0.4720 0.7563 0.4425 0.043 Uiso 1 1 calc R . .
C13 C 0.5319(6) 0.69527(17) 0.4547(4) 0.0459(13) Uani 1 1 d . . .
H13 H 0.4558 0.6828 0.4254 0.055 Uiso 1 1 calc R . .
C14 C 0.6352(6) 0.66990(16) 0.4876(4) 0.0497(14) Uani 1 1 d . . .
H14 H 0.6288 0.6405 0.4787 0.060 Uiso 1 1 calc R . .
C15 C 0.7483(5) 0.68823(15) 0.5337(4) 0.0419(12) Uani 1 1 d . . .
H15 H 0.8173 0.6710 0.5558 0.050 Uiso 1 1 calc R . .
C16 C 0.7591(4) 0.73155(15) 0.5468(4) 0.0339(10) Uani 1 1 d . . .
C17 C 0.9701(5) 0.72893(15) 0.6471(4) 0.0405(12) Uani 1 1 d . . .
H17A H 1.0041 0.7136 0.5978 0.049 Uiso 1 1 calc R . .
H17B H 0.9470 0.7085 0.6933 0.049 Uiso 1 1 calc R . .
C18 C 1.0624(5) 0.75968(16) 0.7081(4) 0.0393(11) Uani 1 1 d . . .
H18A H 1.0241 0.7775 0.7502 0.047 Uiso 1 1 calc R . .
H18B H 1.1291 0.7442 0.7544 0.047 Uiso 1 1 calc R . .
C19 C 1.1936(4) 0.81715(16) 0.6968(3) 0.0362(11) Uani 1 1 d . . .
H19A H 1.2629 0.8032 0.7439 0.043 Uiso 1 1 calc R . .
H19B H 1.1524 0.8344 0.7379 0.043 Uiso 1 1 calc R . .
C20 C 1.2382(4) 0.84504(15) 0.6224(4) 0.0327(10) Uani 1 1 d . . .
H20A H 1.3033 0.8636 0.6603 0.039 Uiso 1 1 calc R . .
H20B H 1.2701 0.8277 0.5750 0.039 Uiso 1 1 calc R . .
C21 C 0.9049(4) 0.80791(14) 0.3818(3) 0.0287(9) Uani 1 1 d . . .
C22 C 0.9887(5) 0.77695(14) 0.3751(4) 0.0362(11) Uani 1 1 d . A .
H22 H 1.0455 0.7669 0.4342 0.043 Uiso 1 1 calc R . .
C23 C 0.9853(7) 0.76112(19) 0.2757(6) 0.063(2) Uani 1 1 d . . .
C24 C 0.8997(8) 0.7749(3) 0.1889(5) 0.074(2) Uani 1 1 d . A .
H24 H 0.8971 0.7634 0.1240 0.089 Uiso 1 1 calc R . .
C25 C 0.8183(7) 0.8057(2) 0.1984(4) 0.0606(19) Uani 1 1 d . . .
C26 C 0.8186(5) 0.82319(16) 0.2945(4) 0.0371(11) Uani 1 1 d . A .
H26 H 0.7630 0.8444 0.3002 0.045 Uiso 1 1 calc R . .
C27 C 0.1436(5) 0.86159(17) 0.2472(4) 0.0443(12) Uani 1 1 d . . .
H28A H 0.0871 0.8468 0.1917 0.066 Uiso 1 1 calc R . .
H28B H 0.1904 0.8816 0.2186 0.066 Uiso 1 1 calc R . .
H28C H 0.0988 0.8765 0.2885 0.066 Uiso 1 1 calc R . .
C28 C 0.2263(5) 0.83111(17) 0.3122(5) 0.0446(12) Uani 1 1 d . . .
C29 C 0.3887(6) 0.5880(2) 0.3333(5) 0.0593(16) Uani 1 1 d . . .
H30A H 0.3221 0.5962 0.3619 0.089 Uiso 1 1 calc R . .
H30B H 0.4639 0.5876 0.3876 0.089 Uiso 1 1 calc R . .
H30C H 0.3730 0.5602 0.3028 0.089 Uiso 1 1 calc R . .
C30 C 0.3992(5) 0.61862(17) 0.2536(4) 0.0395(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'
Cl Cl 0.1484 0.1585 '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 180.0(4) . 3_675
O4 S1 O2 111.9(3) . 3_675
O4 S1 O2 68.1(3) 3_675 3_675
O4 S1 O2 68.1(3) . .
O4 S1 O2 111.9(3) 3_675 .
O2 S1 O2 180.0 3_675 .
O4 S1 O3 68.2(3) . 3_675
O4 S1 O3 111.8(3) 3_675 3_675
O2 S1 O3 72.0(3) 3_675 3_675
O2 S1 O3 108.0(3) . 3_675
O4 S1 O3 111.8(3) . .
O4 S1 O3 68.2(3) 3_675 .
O2 S1 O3 108.0(3) 3_675 .
O2 S1 O3 72.0(3) . .
O3 S1 O3 180.0(3) 3_675 .
O4 S1 O1 111.1(3) . .
O4 S1 O1 68.9(3) 3_675 .
O2 S1 O1 107.2(3) 3_675 .
O2 S1 O1 72.8(3) . .
O3 S1 O1 73.3(3) 3_675 .
O3 S1 O1 106.7(3) . .
O4 S1 O1 68.9(3) . 3_675
O4 S1 O1 111.1(3) 3_675 3_675
O2 S1 O1 72.8(3) 3_675 3_675
O2 S1 O1 107.2(3) . 3_675
O3 S1 O1 106.7(3) 3_675 3_675
O3 S1 O1 73.3(3) . 3_675
O1 S1 O1 180.000(2) . 3_675
O13 Mo1 O14 103.9(2) . .
O13 Mo1 O8 103.71(18) . .
O14 Mo1 O8 95.60(17) . .
O13 Mo1 O17 103.2(2) . .
O14 Mo1 O17 86.64(15) . .
O8 Mo1 O17 151.58(19) . .
O13 Mo1 O12 101.74(18) . .
O14 Mo1 O12 153.22(19) . .
O8 Mo1 O12 85.55(14) . .
O17 Mo1 O12 80.21(15) . .
O13 Mo1 O3 161.60(19) . .
O14 Mo1 O3 65.4(2) . .
O8 Mo1 O3 92.57(17) . .
O17 Mo1 O3 62.61(19) . .
O12 Mo1 O3 87.84(16) . .
O19 Mo2 O17 104.12(19) . .
O19 Mo2 O21 103.3(2) . .
O17 Mo2 O21 95.30(19) . .
O19 Mo2 O18 103.17(19) . .
O17 Mo2 O18 86.21(16) . .
O21 Mo2 O18 152.3(2) . .
O19 Mo2 O6 101.95(18) . 3_675
O17 Mo2 O6 152.7(2) . 3_675
O21 Mo2 O6 86.34(15) . 3_675
O18 Mo2 O6 80.20(17) . 3_675
O11 Mo3 O12 104.95(19) . .
O11 Mo3 O16 104.5(2) . .
O12 Mo3 O16 95.96(17) . .
O11 Mo3 O7 101.09(18) . .
O12 Mo3 O7 87.00(14) . .
O16 Mo3 O7 152.43(19) . .
O11 Mo3 O10 100.9(2) . .
O12 Mo3 O10 152.8(2) . .
O16 Mo3 O10 85.38(16) . .
O7 Mo3 O10 79.95(16) . .
O11 Mo3 O1 159.1(2) . .
O12 Mo3 O1 94.22(17) . .
O16 Mo3 O1 64.43(19) . .
O7 Mo3 O1 88.04(17) . .
O10 Mo3 O1 61.85(19) . .
O5 Mo4 O6 104.6(2) . .
O5 Mo4 O7 104.1(2) . .
O6 Mo4 O7 95.19(17) . .
O5 Mo4 O20 102.9(2) . 3_675
O6 Mo4 O20 86.62(14) . 3_675
O7 Mo4 O20 151.5(2) . 3_675
O5 Mo4 O8 101.76(18) . .
O6 Mo4 O8 152.55(19) . .
O7 Mo4 O8 85.67(14) . .
O20 Mo4 O8 80.12(15) 3_675 .
O5 Mo4 O2 161.2(2) . 3_675
O6 Mo4 O2 64.91(19) . 3_675
O7 Mo4 O2 92.67(18) . 3_675
O20 Mo4 O2 62.37(19) 3_675 3_675
O8 Mo4 O2 87.64(16) . 3_675
O22 Mo5 O20 104.2(2) . .
O22 Mo5 O15 104.1(2) . .
O20 Mo5 O15 94.88(19) . .
O22 Mo5 O21 102.10(18) . .
O20 Mo5 O21 86.05(15) . .
O15 Mo5 O21 152.6(2) . .
O22 Mo5 O16 102.13(19) . .
O20 Mo5 O16 152.4(2) . .
O15 Mo5 O16 86.59(16) . .
O21 Mo5 O16 80.44(18) . .
O9 Mo6 O10 103.8(2) . .
O9 Mo6 O18 103.6(2) . 3_675
O10 Mo6 O18 95.7(2) . 3_675
O9 Mo6 O15 102.9(2) . .
O10 Mo6 O15 86.18(16) . .
O18 Mo6 O15 152.2(2) 3_675 .
O9 Mo6 O14 102.6(2) . 3_675
O10 Mo6 O14 152.3(2) . 3_675
O18 Mo6 O14 85.99(16) 3_675 3_675
O15 Mo6 O14 80.04(18) . 3_675
S1 O1 O4 53.0(2) . 3_675
S1 O1 O2 53.4(2) . .
O4 O1 O2 89.2(3) 3_675 .
S1 O1 O3 53.2(2) . 3_675
O4 O1 O3 88.8(3) 3_675 3_675
O2 O1 O3 85.4(3) . 3_675
S1 O1 Mo3 126.8(3) . .
O4 O1 Mo3 73.9(3) 3_675 .
O2 O1 Mo3 130.4(3) . .
O3 O1 Mo3 138.6(3) 3_675 .
S1 O2 O4 53.6(2) . .
S1 O2 O3 54.0(2) . .
O4 O2 O3 90.6(3) . .
S1 O2 O1 53.7(2) . .
O4 O2 O1 89.6(3) . .
O3 O2 O1 85.7(3) . .
S1 O2 Mo4 127.9(3) . 3_675
O4 O2 Mo4 74.4(3) . 3_675
O3 O2 Mo4 131.4(3) . 3_675
O1 O2 Mo4 138.5(3) . 3_675
S1 O3 O4 53.5(2) . 3_675
S1 O3 O2 53.9(2) . .
O4 O3 O2 90.5(3) 3_675 .
S1 O3 O1 53.5(2) . 3_675
O4 O3 O1 89.1(3) 3_675 3_675
O2 O3 O1 85.6(3) . 3_675
S1 O3 Mo1 128.1(3) . .
O4 O3 Mo1 74.8(3) 3_675 .
O2 O3 Mo1 140.0(3) . .
O1 O3 Mo1 130.0(3) 3_675 .
S1 O4 O2 58.3(3) . .
S1 O4 O3 58.3(3) . 3_675
O2 O4 O3 95.7(4) . 3_675
S1 O4 O1 58.0(3) . 3_675
O2 O4 O1 94.6(4) . 3_675
O3 O4 O1 94.1(4) 3_675 3_675
Mo4 O6 Mo2 141.4(2) . 3_675
Mo4 O7 Mo3 142.3(2) . .
Mo1 O8 Mo4 143.2(2) . .
Mo6 O10 Mo3 143.5(3) . .
Mo3 O12 Mo1 141.3(2) . .
Mo1 O14 Mo6 141.4(3) . 3_675
Mo5 O15 Mo6 142.1(2) . .
Mo3 O16 Mo5 141.8(3) . .
Mo2 O17 Mo1 142.2(3) . .
Mo6 O18 Mo2 142.2(2) 3_675 .
Mo5 O20 Mo4 143.2(3) . 3_675
Mo2 O21 Mo5 142.3(2) . .
C6 O23 C7 117.4(3) . .
C9 O24 C8 111.0(3) . .
C11 O25 C10 116.9(3) . .
C16 O26 C17 118.0(4) . .
C18 O27 C19 111.1(3) . .
C1 O28 C20 117.8(3) . .
C2 C1 O28 124.7(4) . .
C2 C1 C6 119.8(4) . .
O28 C1 C6 115.5(4) . .
C1 C2 C3 120.1(4) . .
C4 C3 C2 120.2(5) . .
C3 C4 C5 120.0(4) . .
C6 C5 C4 120.2(4) . .
C5 C6 O23 125.3(4) . .
C5 C6 C1 119.6(4) . .
O23 C6 C1 115.1(4) . .
O23 C7 C8 107.3(3) . .
O24 C8 C7 109.5(3) . .
O24 C9 C10 110.7(4) . .
O25 C10 C9 108.6(4) . .
O25 C11 C12 125.4(4) . .
O25 C11 C16 114.5(4) . .
C12 C11 C16 120.1(4) . .
C11 C12 C13 119.6(5) . .
C14 C13 C12 120.3(5) . .
C13 C14 C15 120.1(5) . .
C16 C15 C14 120.6(5) . .
C15 C16 O26 125.8(5) . .
C15 C16 C11 119.3(5) . .
O26 C16 C11 114.8(4) . .
O26 C17 C18 107.1(4) . .
O27 C18 C17 110.5(4) . .
O27 C19 C20 109.6(4) . .
O28 C20 C19 107.4(4) . .
C22 C21 C26 122.2(4) . .
C22 C21 N1 119.2(4) . .
C26 C21 N1 118.6(4) . .
C21 C22 C23 117.4(5) . .
C24 C23 C22 121.6(6) . .
C24 C23 Cl1 111.3(5) . .
C22 C23 Cl1 127.1(6) . .
C25 C24 C23 119.4(5) . .
C24 C25 C26 121.8(6) . .
C24 C25 Cl2 105.9(5) . .
C26 C25 Cl2 132.3(7) . .
C25 C26 C21 117.6(5) . .
N2 C28 C27 178.8(7) . .
N3 C30 C29 179.5(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O4 1.410(5) .
S1 O4 1.410(5) 3_675
S1 O2 1.491(5) 3_675
S1 O2 1.491(5) .
S1 O3 1.492(5) 3_675
S1 O3 1.492(5) .
S1 O1 1.497(5) .
S1 O1 1.497(5) 3_675
Mo1 O13 1.656(3) .
Mo1 O14 1.829(4) .
Mo1 O8 1.831(3) .
Mo1 O17 1.981(4) .
Mo1 O12 2.002(3) .
Mo1 O3 2.494(5) .
Mo2 O19 1.653(3) .
Mo2 O17 1.830(4) .
Mo2 O21 1.835(4) .
Mo2 O18 1.988(4) .
Mo2 O6 1.989(4) 3_675
Mo3 O11 1.649(3) .
Mo3 O12 1.822(3) .
Mo3 O16 1.835(4) .
Mo3 O7 1.977(3) .
Mo3 O10 1.995(4) .
Mo3 O1 2.494(5) .
Mo4 O5 1.645(3) .
Mo4 O6 1.832(3) .
Mo4 O7 1.834(3) .
Mo4 O20 1.978(3) 3_675
Mo4 O8 1.997(3) .
Mo4 O2 2.488(5) 3_675
Mo5 O22 1.652(3) .
Mo5 O20 1.820(4) .
Mo5 O15 1.830(4) .
Mo5 O21 1.979(3) .
Mo5 O16 1.986(4) .
Mo6 O9 1.647(3) .
Mo6 O10 1.818(4) .
Mo6 O18 1.827(4) 3_675
Mo6 O15 1.985(4) .
Mo6 O14 1.992(4) 3_675
Cl1 C23 1.640(6) .
Cl2 C25 1.622(6) .
O1 O4 1.647(7) 3_675
O1 O2 1.774(7) .
O1 O3 1.784(7) 3_675
O2 O4 1.625(7) .
O2 O3 1.754(7) .
O2 Mo4 2.488(5) 3_675
O3 O4 1.629(7) 3_675
O3 O1 1.784(7) 3_675
O4 O3 1.629(7) 3_675
O4 O1 1.647(7) 3_675
O6 Mo2 1.989(4) 3_675
O14 Mo6 1.992(4) 3_675
O18 Mo6 1.827(4) 3_675
O20 Mo4 1.978(3) 3_675
O23 C6 1.378(5) .
O23 C7 1.444(5) .
O24 C9 1.432(5) .
O24 C8 1.435(5) .
O25 C11 1.378(5) .
O25 C10 1.440(5) .
O26 C16 1.375(6) .
O26 C17 1.433(5) .
O27 C18 1.433(5) .
O27 C19 1.433(6) .
O28 C1 1.383(5) .
O28 C20 1.443(5) .
N1 C21 1.467(5) .
N2 C28 1.127(7) .
N3 C30 1.128(6) .
C1 C2 1.382(6) .
C1 C6 1.410(6) .
C2 C3 1.391(7) .
C3 C4 1.378(7) .
C4 C5 1.400(7) .
C5 C6 1.378(6) .
C7 C8 1.508(6) .
C9 C10 1.487(6) .
C11 C12 1.383(7) .
C11 C16 1.414(6) .
C12 C13 1.390(7) .
C13 C14 1.385(8) .
C14 C15 1.387(8) .
C15 C16 1.374(7) .
C17 C18 1.495(7) .
C19 C20 1.504(7) .
C21 C22 1.375(6) .
C21 C26 1.392(6) .
C22 C23 1.405(8) .
C23 C24 1.368(11) .
C24 C25 1.361(11) .
C25 C26 1.392(8) .
C27 C28 1.453(7) .
C29 C30 1.459(7) .
