#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/45/7104516.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_7104516
loop_
_publ_author_name
'Falvello, Larry R'
'Llusar, Rosa'
'Triguero, Sonia'
'Vicent, Cristian'
_publ_section_title
;
 A three-dimensional adamantane-like nanoscopic cage built from four
 iodide-bridged triangular Mo3S7 cluster units.
;
_journal_issue                   23
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3440
_journal_page_last               3442
_journal_paper_doi               10.1039/b823223g
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         '4(C24 H20 P), 2(I6 Mo3 S7), C Cl2'
_chemical_formula_sum            'C48.5 H41 Cl I6 Mo3 P2 S7'
_chemical_formula_weight         1994.84
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.8220(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.5189(10)
_cell_length_b                   20.9106(11)
_cell_length_c                   17.2686(9)
_cell_measurement_reflns_used    6949
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.45
_cell_measurement_theta_min      2.30
_cell_volume                     6401.0(6)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42209
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    3.824
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.070
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3740
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.493
_refine_diff_density_min         -1.099
_refine_diff_density_rms         0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         14670
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0391
_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)+(0.0567P)²+7.8517P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1291
_reflns_number_gt                10793
_reflns_number_total             14670
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b823223g.txt
_cod_data_source_block           (PPh4)2[3]
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C48.50 H41 Cl I6 Mo3 P2 S7'
_cod_database_code               7104516
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Mo1 Mo 0.20883(3) 0.55530(2) 0.45181(3) 0.02751(11) Uani 1 1 d . . .
Mo2 Mo 0.14203(3) 0.46222(2) 0.34156(3) 0.02727(11) Uani 1 1 d . . .
Mo3 Mo 0.05693(3) 0.56176(2) 0.37226(3) 0.02538(11) Uani 1 1 d . . .
S1 S 0.15504(9) 0.57063(7) 0.31191(9) 0.0303(3) Uani 1 1 d . . .
S2 S 0.27948(9) 0.46543(8) 0.41379(10) 0.0388(4) Uani 1 1 d . . .
S3 S 0.20814(9) 0.44345(7) 0.48000(9) 0.0343(3) Uani 1 1 d . . .
S4 S 0.00583(9) 0.47748(8) 0.26957(9) 0.0347(3) Uani 1 1 d . . .
S5 S 0.03246(9) 0.45037(7) 0.38746(9) 0.0305(3) Uani 1 1 d . . .
S6 S 0.12652(9) 0.64633(7) 0.46641(10) 0.0340(3) Uani 1 1 d . . .
S7 S 0.11075(9) 0.56144(7) 0.51692(9) 0.0301(3) Uani 1 1 d . . .
I1 I 0.31431(3) 0.64259(2) 0.42175(3) 0.04713(13) Uani 1 1 d . . .
I2 I 0.30979(3) 0.55728(3) 0.61424(3) 0.04973(13) Uani 1 1 d . . .
I3 I 0.17440(3) 0.44948(2) 0.19240(3) 0.04739(13) Uani 1 1 d . . .
I4 I 0.13615(3) 0.32530(2) 0.33302(3) 0.04634(12) Uani 1 1 d . . .
I5 I -0.00491(3) 0.65650(2) 0.25700(3) 0.04186(11) Uani 1 1 d . . .
I6 I -0.08609(2) 0.57882(2) 0.40591(3) 0.03865(11) Uani 1 1 d . . .
P100 P 0.39544(11) 0.21843(11) 0.49380(13) 0.0514(5) Uani 1 1 d . . .
P200 P 0.85864(10) 0.36459(8) 0.04073(10) 0.0349(4) Uani 1 1 d . . .
C100 C 0.4830(5) 0.1889(4) 0.5607(5) 0.060(2) Uani 1 1 d . . .
C101 C 0.5425(6) 0.1731(7) 0.5301(8) 0.102(4) Uani 1 1 d . . .
H101 H 0.5381 0.1785 0.4755 0.122 Uiso 1 1 calc R . .
C102 C 0.6079(6) 0.1492(7) 0.5824(9) 0.108(4) Uani 1 1 d . . .
H102 H 0.6480 0.1383 0.5628 0.129 Uiso 1 1 calc R . .
C103 C 0.6144(6) 0.1414(6) 0.6620(8) 0.096(4) Uani 1 1 d . . .
H103 H 0.6589 0.1249 0.6963 0.115 Uiso 1 1 calc R . .
C104 C 0.5573(6) 0.1573(6) 0.6919(7) 0.092(3) Uani 1 1 d . . .
H104 H 0.5631 0.1526 0.7469 0.110 Uiso 1 1 calc R . .
C105 C 0.4908(5) 0.1803(5) 0.6422(6) 0.072(3) Uani 1 1 d . . .
H105 H 0.4511 0.1900 0.6630 0.086 Uiso 1 1 calc R . .
C106 C 0.4162(4) 0.2831(4) 0.4346(5) 0.057(2) Uani 1 1 d . . .
C107 C 0.4799(6) 0.3175(7) 0.4644(8) 0.132(6) Uani 1 1 d D . .
H107 H 0.5143 0.3054 0.5130 0.158 Uiso 1 1 calc R . .
C108 C 0.4949(7) 0.3711(7) 0.4231(9) 0.151(8) Uani 1 1 d D . .
H108 H 0.5371 0.3963 0.4454 0.181 Uiso 1 1 calc R . .
C109 C 0.4454(6) 0.3858(6) 0.3482(7) 0.109(5) Uani 1 1 d D . .
H109 H 0.4574 0.4180 0.3169 0.131 Uiso 1 1 calc R . .
C110 C 0.3781(5) 0.3528(4) 0.3199(6) 0.075(3) Uani 1 1 d D . .
H110 H 0.3423 0.3653 0.2724 0.090 Uiso 1 1 calc R . .
C111 C 0.3656(5) 0.3008(4) 0.3639(5) 0.072(3) Uani 1 1 d D . .
H111 H 0.3213 0.2774 0.3445 0.086 Uiso 1 1 calc R . .
C112 C 0.3379(4) 0.2465(4) 0.5541(5) 0.0531(19) Uani 1 1 d . . .
C113 C 0.3356(5) 0.3100(4) 0.5724(6) 0.065(2) Uani 1 1 d . . .
H113 H 0.3609 0.3399 0.5500 0.078 Uiso 1 1 calc R . .
C114 C 0.2948(6) 0.3298(5) 0.6251(6) 0.078(3) Uani 1 1 d . . .
H114 H 0.2937 0.3727 0.6387 0.094 Uiso 1 1 calc R . .
C115 C 0.2568(5) 0.2859(5) 0.6564(5) 0.066(2) Uani 1 1 d . . .
H115 H 0.2289 0.2995 0.6902 0.079 Uiso 1 1 calc R . .
C116 C 0.2589(5) 0.2214(5) 0.6387(6) 0.068(2) Uani 1 1 d . . .
H116 H 0.2339 0.1915 0.6616 0.082 Uiso 1 1 calc R . .
C117 C 0.2986(4) 0.2026(4) 0.5868(5) 0.0556(19) Uani 1 1 d . . .
H117 H 0.2993 0.1596 0.5733 0.067 Uiso 1 1 calc R . .
C118 C 0.3449(5) 0.1568(4) 0.4266(5) 0.0563(19) Uani 1 1 d . . .
C119 C 0.2695(5) 0.1663(4) 0.3839(5) 0.059(2) Uani 1 1 d . . .
H119 H 0.2446 0.2029 0.3929 0.071 Uiso 1 1 calc R . .
C120 C 0.2318(6) 0.1216(5) 0.3282(6) 0.073(3) Uani 1 1 d . . .
H120 H 0.1812 0.1282 0.3005 0.088 Uiso 1 1 calc R . .
C121 C 0.2669(8) 0.0682(6) 0.3129(7) 0.091(3) Uani 1 1 d . . .
H121 H 0.2415 0.0392 0.2736 0.109 Uiso 1 1 calc R . .
C122 C 0.3400(8) 0.0578(6) 0.3562(9) 0.115(5) Uani 1 1 d . . .
H122 H 0.3641 0.0205 0.3477 0.138 Uiso 1 1 calc R . .
C123 C 0.3800(6) 0.1028(6) 0.4139(8) 0.092(4) Uani 1 1 d . . .
H123 H 0.4301 0.0954 0.4429 0.111 Uiso 1 1 calc R . .
C200 C 0.8425(4) 0.3477(3) 0.1361(4) 0.0366(14) Uani 1 1 d . . .
C201 C 0.8442(5) 0.2848(4) 0.1638(4) 0.0498(18) Uani 1 1 d . . .
H201 H 0.8524 0.2511 0.1322 0.060 Uiso 1 1 calc R . .
C202 C 0.8335(5) 0.2727(4) 0.2390(5) 0.061(2) Uani 1 1 d . . .
H202 H 0.8339 0.2308 0.2571 0.073 Uiso 1 1 calc R . .
C203 C 0.8225(4) 0.3222(4) 0.2866(5) 0.056(2) Uani 1 1 d . . .
H203 H 0.8148 0.3138 0.3365 0.067 Uiso 1 1 calc R . .
C204 C 0.8229(4) 0.3836(4) 0.2605(5) 0.0526(19) Uani 1 1 d . . .
H204 H 0.8168 0.4171 0.2935 0.063 Uiso 1 1 calc R . .
C205 C 0.8323(4) 0.3967(3) 0.1854(4) 0.0426(15) Uani 1 1 d . . .
H205 H 0.8316 0.4389 0.1681 0.051 Uiso 1 1 calc R . .
C206 C 0.8752(5) 0.4486(3) 0.0379(4) 0.0432(16) Uani 1 1 d . . .
C207 C 0.8127(5) 0.4897(3) 0.0154(4) 0.056(2) Uani 1 1 d . . .
H207 H 0.7638 0.4737 -0.0024 0.067 Uiso 1 1 calc R . .
C208 C 0.8266(8) 0.5559(4) 0.0208(5) 0.078(3) Uani 1 1 d . . .
H208 H 0.7864 0.5842 0.0044 0.093 Uiso 1 1 calc R . .
C209 C 0.8984(8) 0.5791(4) 0.0497(6) 0.080(3) Uani 1 1 d . . .
H209 H 0.9062 0.6230 0.0546 0.096 Uiso 1 1 calc R . .
C210 C 0.9593(6) 0.5382(4) 0.0718(5) 0.072(3) Uani 1 1 d . . .
H210 H 1.0081 0.5543 0.0908 0.086 Uiso 1 1 calc R . .
C211 C 0.9469(5) 0.4723(4) 0.0651(5) 0.0521(19) Uani 1 1 d . . .
H211 H 0.9877 0.4443 0.0793 0.063 Uiso 1 1 calc R . .
C212 C 0.7801(4) 0.3430(3) -0.0436(4) 0.0398(15) Uani 1 1 d . . .
C213 C 0.7350(4) 0.2911(4) -0.0381(5) 0.0520(18) Uani 1 1 d . . .
H213 H 0.7406 0.2712 0.0114 0.062 Uiso 1 1 calc R . .
C214 C 0.6818(6) 0.2693(5) -0.1070(6) 0.077(3) Uani 1 1 d . . .
H214 H 0.6519 0.2341 -0.1042 0.093 Uiso 1 1 calc R . .
C215 C 0.6733(6) 0.2999(6) -0.1801(6) 0.081(3) Uani 1 1 d . . .
H215 H 0.6375 0.2852 -0.2263 0.097 Uiso 1 1 calc R . .
C216 C 0.7173(5) 0.3518(5) -0.1849(5) 0.068(2) Uani 1 1 d . . .
H216 H 0.7114 0.3719 -0.2344 0.082 Uiso 1 1 calc R . .
C217 C 0.7700(4) 0.3738(4) -0.1169(4) 0.0506(18) Uani 1 1 d . . .
H217 H 0.7990 0.4095 -0.1200 0.061 Uiso 1 1 calc R . .
C218 C 0.9381(4) 0.3192(3) 0.0319(4) 0.0371(14) Uani 1 1 d . . .
C219 C 0.9402(4) 0.2973(3) -0.0424(4) 0.0440(16) Uani 1 1 d . . .
H219 H 0.9006 0.3061 -0.0884 0.053 Uiso 1 1 calc R . .
C220 C 1.0020(5) 0.2620(3) -0.0483(5) 0.0492(18) Uani 1 1 d . . .
H220 H 1.0032 0.2463 -0.0983 0.059 Uiso 1 1 calc R . .
C221 C 1.0606(5) 0.2503(4) 0.0186(5) 0.055(2) Uani 1 1 d . . .
H221 H 1.1020 0.2270 0.0143 0.066 Uiso 1 1 calc R . .
C222 C 1.0586(4) 0.2731(4) 0.0933(5) 0.057(2) Uani 1 1 d . . .
H222 H 1.0988 0.2647 0.1389 0.068 Uiso 1 1 calc R . .
C223 C 0.9988(4) 0.3075(3) 0.1011(4) 0.0480(17) Uani 1 1 d . . .
H223 H 0.9981 0.3230 0.1514 0.058 Uiso 1 1 calc R . .
C300 C 0.5597(4) 0.0565(3) 0.3512(4) 0.155(13) Uiso 0.50 1 d PR . .
H30 H 0.5991 0.0890 0.3799 0.186 Uiso 0.50 1 d PR . .
H31 H 0.5281 0.0504 0.3897 0.186 Uiso 0.50 1 d PR . .
Cl30 Cl 0.6040(4) -0.0139(3) 0.3450(4) 0.433(15) Uiso 0.50 1 d PR . .
Cl31 Cl 0.5017(4) 0.0882(3) 0.2639(4) 0.48(2) Uiso 0.50 1 d PR . .
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
S1 Mo1 S3 108.47(5) . . ?
S1 Mo1 S7 108.71(5) . . ?
S3 Mo1 S7 84.69(5) . . ?
S1 Mo1 S2 86.02(6) . . ?
S3 Mo1 S2 49.29(6) . . ?
S7 Mo1 S2 133.79(6) . . ?
S1 Mo1 S6 84.86(5) . . ?
S3 Mo1 S6 133.33(6) . . ?
S7 Mo1 S6 49.08(5) . . ?
S2 Mo1 S6 170.79(6) . . ?
S1 Mo1 Mo2 54.16(4) . . ?
S3 Mo1 Mo2 54.63(4) . . ?
S7 Mo1 Mo2 96.45(4) . . ?
S2 Mo1 Mo2 56.50(4) . . ?
S6 Mo1 Mo2 116.33(4) . . ?
S1 Mo1 Mo3 54.08(4) . . ?
S3 Mo1 Mo3 94.86(4) . . ?
S7 Mo1 Mo3 55.16(4) . . ?
S2 Mo1 Mo3 116.45(4) . . ?
S6 Mo1 Mo3 56.47(4) . . ?
Mo2 Mo1 Mo3 59.999(18) . . ?
S1 Mo1 I1 80.41(4) . . ?
S3 Mo1 I1 135.52(5) . . ?
S7 Mo1 I1 135.05(4) . . ?
S2 Mo1 I1 89.72(4) . . ?
S6 Mo1 I1 90.05(4) . . ?
Mo2 Mo1 I1 121.68(2) . . ?
Mo3 Mo1 I1 122.47(2) . . ?
S1 Mo1 I2 163.42(4) . . ?
S3 Mo1 I2 81.73(4) . . ?
S7 Mo1 I2 84.79(4) . . ?
S2 Mo1 I2 91.44(4) . . ?
S6 Mo1 I2 97.68(4) . . ?
Mo2 Mo1 I2 135.83(2) . . ?
Mo3 Mo1 I2 139.91(2) . . ?
I1 Mo1 I2 83.197(19) . . ?
S1 Mo2 S3 108.79(6) . . ?
S1 Mo2 S5 108.77(5) . . ?
S3 Mo2 S5 83.65(6) . . ?
S1 Mo2 S4 85.44(5) . . ?
S3 Mo2 S4 132.43(6) . . ?
S5 Mo2 S4 49.12(5) . . ?
S1 Mo2 S2 85.92(6) . . ?
S3 Mo2 S2 49.30(6) . . ?
S5 Mo2 S2 132.69(6) . . ?
S4 Mo2 S2 171.09(6) . . ?
S1 Mo2 Mo1 54.21(4) . . ?
S3 Mo2 Mo1 54.90(4) . . ?
S5 Mo2 Mo1 95.65(4) . . ?
S4 Mo2 Mo1 116.26(4) . . ?
S2 Mo2 Mo1 56.29(4) . . ?
S1 Mo2 Mo3 54.10(4) . . ?
S3 Mo2 Mo3 95.04(4) . . ?
S5 Mo2 Mo3 55.08(4) . . ?
S4 Mo2 Mo3 56.32(4) . . ?
S2 Mo2 Mo3 116.25(4) . . ?
Mo1 Mo2 Mo3 60.008(18) . . ?
S1 Mo2 I3 80.21(4) . . ?
S3 Mo2 I3 135.85(5) . . ?
S5 Mo2 I3 135.77(4) . . ?
S4 Mo2 I3 90.48(4) . . ?
S2 Mo2 I3 90.19(4) . . ?
Mo1 Mo2 I3 121.76(2) . . ?
Mo3 Mo2 I3 122.13(2) . . ?
S1 Mo2 I4 162.96(4) . . ?
S3 Mo2 I4 83.56(4) . . ?
S5 Mo2 I4 83.71(4) . . ?
S4 Mo2 I4 94.84(4) . . ?
S2 Mo2 I4 94.06(4) . . ?
Mo1 Mo2 I4 138.10(2) . . ?
Mo3 Mo2 I4 138.54(2) . . ?
I3 Mo2 I4 82.745(18) . . ?
S1 Mo3 S5 108.65(5) . . ?
S1 Mo3 S7 108.63(5) . . ?
S5 Mo3 S7 85.32(5) . . ?
S1 Mo3 S4 85.59(5) . . ?
S5 Mo3 S4 49.10(5) . . ?
S7 Mo3 S4 134.15(5) . . ?
S1 Mo3 S6 85.01(5) . . ?
S5 Mo3 S6 134.01(5) . . ?
S7 Mo3 S6 49.05(5) . . ?
S4 Mo3 S6 170.54(6) . . ?
S1 Mo3 Mo2 54.19(4) . . ?
S5 Mo3 Mo2 54.87(4) . . ?
S7 Mo3 Mo2 96.29(4) . . ?
S4 Mo3 Mo2 56.46(4) . . ?
S6 Mo3 Mo2 116.42(4) . . ?
S1 Mo3 Mo1 54.23(4) . . ?
S5 Mo3 Mo1 95.50(4) . . ?
S7 Mo3 Mo1 54.95(4) . . ?
S4 Mo3 Mo1 116.38(4) . . ?
S6 Mo3 Mo1 56.56(4) . . ?
Mo2 Mo3 Mo1 59.993(18) . . ?
S1 Mo3 I5 80.73(4) . . ?
S5 Mo3 I5 135.31(4) . . ?
S7 Mo3 I5 134.37(4) . . ?
S4 Mo3 I5 90.09(4) . . ?
S6 Mo3 I5 89.40(4) . . ?
Mo2 Mo3 I5 122.40(2) . . ?
Mo1 Mo3 I5 122.45(2) . . ?
S1 Mo3 I6 161.80(4) . . ?
S5 Mo3 I6 83.40(4) . . ?
S7 Mo3 I6 85.42(4) . . ?
S4 Mo3 I6 92.82(4) . . ?
S6 Mo3 I6 96.43(4) . . ?
Mo2 Mo3 I6 137.75(2) . . ?
Mo1 Mo3 I6 140.20(2) . . ?
I5 Mo3 I6 81.144(18) . . ?
Mo3 S1 Mo2 71.71(4) . . ?
Mo3 S1 Mo1 71.69(4) . . ?
Mo2 S1 Mo1 71.63(4) . . ?
S3 S2 Mo1 62.94(6) . . ?
S3 S2 Mo2 62.58(6) . . ?
Mo1 S2 Mo2 67.21(4) . . ?
S2 S3 Mo2 68.12(7) . . ?
S2 S3 Mo1 67.77(7) . . ?
Mo2 S3 Mo1 70.47(4) . . ?
S5 S4 Mo3 63.32(6) . . ?
S5 S4 Mo2 63.05(6) . . ?
Mo3 S4 Mo2 67.22(4) . . ?
S4 S5 Mo2 67.84(6) . . ?
S4 S5 Mo3 67.58(6) . . ?
Mo2 S5 Mo3 70.05(4) . . ?
S7 S6 Mo3 63.25(6) . . ?
S7 S6 Mo1 63.00(6) . . ?
Mo3 S6 Mo1 66.98(4) . . ?
S6 S7 Mo1 67.92(6) . . ?
S6 S7 Mo3 67.70(6) . . ?
Mo1 S7 Mo3 69.89(4) . . ?
C112 P100 C106 110.1(4) . . ?
C112 P100 C118 108.8(4) . . ?
C106 P100 C118 109.1(4) . . ?
C112 P100 C100 108.4(4) . . ?
C106 P100 C100 108.7(4) . . ?
C118 P100 C100 111.7(4) . . ?
C206 P200 C200 107.2(3) . . ?
C206 P200 C212 109.3(3) . . ?
C200 P200 C212 112.6(3) . . ?
C206 P200 C218 111.5(3) . . ?
C200 P200 C218 109.4(3) . . ?
C212 P200 C218 106.9(3) . . ?
C105 C100 C101 119.6(9) . . ?
C105 C100 P100 120.3(7) . . ?
C101 C100 P100 120.0(8) . . ?
C102 C101 C100 118.7(11) . . ?
C102 C101 H101 120.7 . . ?
C100 C101 H101 120.7 . . ?
C103 C102 C101 120.8(11) . . ?
C103 C102 H102 119.6 . . ?
C101 C102 H102 119.6 . . ?
C104 C103 C102 120.7(10) . . ?
C104 C103 H103 119.7 . . ?
C102 C103 H103 119.7 . . ?
C103 C104 C105 120.7(11) . . ?
C103 C104 H104 119.6 . . ?
C105 C104 H104 119.6 . . ?
C104 C105 C100 119.5(10) . . ?
C104 C105 H105 120.2 . . ?
C100 C105 H105 120.2 . . ?
C107 C106 C111 119.7(8) . . ?
C107 C106 P100 119.3(7) . . ?
C111 C106 P100 120.7(6) . . ?
C106 C107 C108 120.8(10) . . ?
C106 C107 H107 119.6 . . ?
C108 C107 H107 119.6 . . ?
C109 C108 C107 118.7(10) . . ?
C109 C108 H108 120.7 . . ?
C107 C108 H108 120.7 . . ?
C110 C109 C108 120.2(9) . . ?
C110 C109 H109 119.9 . . ?
C108 C109 H109 119.9 . . ?
C109 C110 C111 118.3(9) . . ?
C109 C110 H110 120.8 . . ?
C111 C110 H110 120.8 . . ?
C110 C111 C106 121.8(9) . . ?
C110 C111 H111 119.1 . . ?
C106 C111 H111 119.1 . . ?
C113 C112 C117 119.5(8) . . ?
C113 C112 P100 121.1(7) . . ?
C117 C112 P100 119.3(7) . . ?
C112 C113 C114 119.6(9) . . ?
C112 C113 H113 120.2 . . ?
C114 C113 H113 120.2 . . ?
C115 C114 C113 119.8(9) . . ?
C115 C114 H114 120.1 . . ?
C113 C114 H114 120.1 . . ?
C114 C115 C116 121.3(9) . . ?
C114 C115 H115 119.4 . . ?
C116 C115 H115 119.4 . . ?
C117 C116 C115 118.5(9) . . ?
C117 C116 H116 120.8 . . ?
C115 C116 H116 120.8 . . ?
C116 C117 C112 121.3(9) . . ?
C116 C117 H117 119.3 . . ?
C112 C117 H117 119.3 . . ?
C123 C118 C119 119.4(9) . . ?
C123 C118 P100 121.1(8) . . ?
C119 C118 P100 119.5(7) . . ?
C120 C119 C118 120.0(9) . . ?
C120 C119 H119 120.0 . . ?
C118 C119 H119 120.0 . . ?
C121 C120 C119 121.3(10) . . ?
C121 C120 H120 119.4 . . ?
C119 C120 H120 119.4 . . ?
C120 C121 C122 118.8(11) . . ?
C120 C121 H121 120.6 . . ?
C122 C121 H121 120.6 . . ?
C121 C122 C123 121.0(12) . . ?
C121 C122 H122 119.5 . . ?
C123 C122 H122 119.5 . . ?
C118 C123 C122 119.4(11) . . ?
C118 C123 H123 120.3 . . ?
C122 C123 H123 120.3 . . ?
C205 C200 C201 118.8(6) . . ?
C205 C200 P200 120.6(5) . . ?
C201 C200 P200 120.5(5) . . ?
C202 C201 C200 119.6(7) . . ?
C202 C201 H201 120.2 . . ?
C200 C201 H201 120.2 . . ?
C203 C202 C201 120.6(8) . . ?
C203 C202 H202 119.7 . . ?
C201 C202 H202 119.7 . . ?
C204 C203 C202 119.8(7) . . ?
C204 C203 H203 120.1 . . ?
C202 C203 H203 120.1 . . ?
C203 C204 C205 120.7(7) . . ?
C203 C204 H204 119.6 . . ?
C205 C204 H204 119.6 . . ?
C200 C205 C204 120.5(7) . . ?
C200 C205 H205 119.8 . . ?
C204 C205 H205 119.8 . . ?
C211 C206 C207 121.0(7) . . ?
C211 C206 P200 120.3(6) . . ?
C207 C206 P200 118.4(6) . . ?
C206 C207 C208 117.7(9) . . ?
C206 C207 H207 121.2 . . ?
C208 C207 H207 121.2 . . ?
C209 C208 C207 120.9(9) . . ?
C209 C208 H208 119.5 . . ?
C207 C208 H208 119.5 . . ?
C208 C209 C210 120.8(8) . . ?
C208 C209 H209 119.6 . . ?
C210 C209 H209 119.6 . . ?
C209 C210 C211 119.2(10) . . ?
C209 C210 H210 120.4 . . ?
C211 C210 H210 120.4 . . ?
C206 C211 C210 120.4(9) . . ?
C206 C211 H211 119.8 . . ?
C210 C211 H211 119.8 . . ?
C217 C212 C213 120.1(7) . . ?
C217 C212 P200 119.3(6) . . ?
C213 C212 P200 120.2(5) . . ?
C214 C213 C212 119.4(8) . . ?
C214 C213 H213 120.3 . . ?
C212 C213 H213 120.3 . . ?
C215 C214 C213 119.8(9) . . ?
C215 C214 H214 120.1 . . ?
C213 C214 H214 120.1 . . ?
C216 C215 C214 120.6(8) . . ?
C216 C215 H215 119.7 . . ?
C214 C215 H215 119.7 . . ?
C217 C216 C215 120.0(9) . . ?
C217 C216 H216 120.0 . . ?
C215 C216 H216 120.0 . . ?
C216 C217 C212 120.1(8) . . ?
C216 C217 H217 119.9 . . ?
C212 C217 H217 119.9 . . ?
C219 C218 C223 120.3(6) . . ?
C219 C218 P200 120.0(5) . . ?
C223 C218 P200 119.6(5) . . ?
C218 C219 C220 119.5(7) . . ?
C218 C219 H219 120.3 . . ?
C220 C219 H219 120.3 . . ?
C221 C220 C219 120.3(7) . . ?
C221 C220 H220 119.9 . . ?
C219 C220 H220 119.9 . . ?
C220 C221 C222 120.0(7) . . ?
C220 C221 H221 120.0 . . ?
C222 C221 H221 120.0 . . ?
C223 C222 C221 121.1(7) . . ?
C223 C222 H222 119.5 . . ?
C221 C222 H222 119.5 . . ?
C222 C223 C218 118.8(7) . . ?
C222 C223 H223 120.6 . . ?
C218 C223 H223 120.6 . . ?
Cl30 C300 Cl31 118.1 . . ?
Cl30 C300 H30 108.5 . . ?
Cl31 C300 H30 110.5 . . ?
Cl30 C300 H31 108.3 . . ?
Cl31 C300 H31 106.9 . . ?
H30 C300 H31 103.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 S1 2.3533(16) . ?
Mo1 S3 2.3899(16) . ?
Mo1 S7 2.4005(15) . ?
Mo1 S2 2.4842(17) . ?
Mo1 S6 2.4965(16) . ?
Mo1 Mo2 2.7532(7) . ?
Mo1 Mo3 2.7536(7) . ?
Mo1 I1 2.8289(7) . ?
Mo1 I2 2.8862(7) . ?
Mo2 S1 2.3517(15) . ?
Mo2 S3 2.3821(16) . ?
Mo2 S5 2.3955(15) . ?
Mo2 S4 2.4889(17) . ?
Mo2 S2 2.4902(17) . ?
Mo2 Mo3 2.7533(7) . ?
Mo2 I3 2.8212(7) . ?
Mo2 I4 2.8674(7) . ?
Mo3 S1 2.3490(15) . ?
Mo3 S5 2.4017(15) . ?
Mo3 S7 2.4069(15) . ?
Mo3 S4 2.4849(16) . ?
Mo3 S6 2.4939(16) . ?
Mo3 I5 2.8069(6) . ?
Mo3 I6 2.8931(7) . ?
S2 S3 2.034(2) . ?
S4 S5 2.032(2) . ?
S6 S7 2.036(2) . ?
P100 C112 1.791(8) . ?
P100 C106 1.802(8) . ?
P100 C118 1.805(9) . ?
P100 C100 1.806(8) . ?
P200 C206 1.786(7) . ?
P200 C200 1.792(7) . ?
P200 C212 1.793(7) . ?
P200 C218 1.794(6) . ?
C100 C105 1.384(12) . ?
C100 C101 1.391(13) . ?
C101 C102 1.378(15) . ?
C101 H101 0.9300 . ?
C102 C103 1.354(17) . ?
C102 H102 0.9300 . ?
C103 C104 1.346(16) . ?
C103 H103 0.9300 . ?
C104 C105 1.368(12) . ?
C104 H104 0.9300 . ?
C105 H105 0.9300 . ?
C106 C107 1.351(12) . ?
C106 C111 1.359(11) . ?
C107 C108 1.398(11) . ?
C107 H107 0.9300 . ?
C108 C109 1.386(11) . ?
C108 H108 0.9300 . ?
C109 C110 1.384(10) . ?
C109 H109 0.9300 . ?
C110 C111 1.385(10) . ?
C110 H110 0.9300 . ?
C111 H111 0.9300 . ?
C112 C113 1.369(12) . ?
C112 C117 1.389(11) . ?
C113 C114 1.404(13) . ?
C113 H113 0.9300 . ?
C114 C115 1.358(13) . ?
C114 H114 0.9300 . ?
C115 C116 1.386(13) . ?
C115 H115 0.9300 . ?
C116 C117 1.371(12) . ?
C116 H116 0.9300 . ?
C117 H117 0.9300 . ?
C118 C123 1.351(13) . ?
C118 C119 1.392(11) . ?
C119 C120 1.378(13) . ?
C119 H119 0.9300 . ?
C120 C121 1.355(15) . ?
C120 H120 0.9300 . ?
C121 C122 1.361(17) . ?
C121 H121 0.9300 . ?
C122 C123 1.414(16) . ?
C122 H122 0.9300 . ?
C123 H123 0.9300 . ?
C200 C205 1.381(9) . ?
C200 C201 1.397(9) . ?
C201 C202 1.391(10) . ?
C201 H201 0.9300 . ?
C202 C203 1.372(12) . ?
C202 H202 0.9300 . ?
C203 C204 1.362(11) . ?
C203 H203 0.9300 . ?
C204 C205 1.384(10) . ?
C204 H204 0.9300 . ?
C205 H205 0.9300 . ?
C206 C211 1.367(11) . ?
C206 C207 1.403(10) . ?
C207 C208 1.406(12) . ?
C207 H207 0.9300 . ?
C208 C209 1.366(15) . ?
C208 H208 0.9300 . ?
C209 C210 1.379(15) . ?
C209 H209 0.9300 . ?
C210 C211 1.396(11) . ?
C210 H210 0.9300 . ?
C211 H211 0.9300 . ?
C212 C217 1.383(10) . ?
C212 C213 1.389(10) . ?
C213 C214 1.385(12) . ?
C213 H213 0.9300 . ?
C214 C215 1.382(14) . ?
C214 H214 0.9300 . ?
C215 C216 1.374(14) . ?
C215 H215 0.9300 . ?
C216 C217 1.372(11) . ?
C216 H216 0.9300 . ?
C217 H217 0.9300 . ?
C218 C219 1.373(9) . ?
C218 C223 1.405(9) . ?
C219 C220 1.391(10) . ?
C219 H219 0.9300 . ?
C220 C221 1.359(11) . ?
C220 H220 0.9300 . ?
C221 C222 1.387(11) . ?
C221 H221 0.9300 . ?
C222 C223 1.358(10) . ?
C222 H222 0.9300 . ?
C223 H223 0.9300 . ?
C300 Cl30 1.7027 . ?
C300 Cl31 1.7111 . ?
C300 H30 1.0163 . ?
C300 H31 1.0126 . ?
