#------------------------------------------------------------------------------
#$Date: 2019-11-23 10:02:43 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232800 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/81/4348159.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_4348159
loop_
_publ_author_name
'Mikhailov, Maxim A.'
'Brylev, Konstantin A.'
'Abramov, Pavel A.'
'Sakuda, Eri'
'Akagi, Soichiro'
'Ito, Akitaka'
'Kitamura, Noboru'
'Sokolov, Maxim N.'
_publ_section_title
;
 Synthetic Tuning of Redox, Spectroscopic, and Photophysical Properties of
 {Mo6I8}(4+) Core Cluster Complexes by Terminal Carboxylate Ligands.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8437
_journal_page_last               8445
_journal_paper_doi               10.1021/acs.inorgchem.6b01042
_journal_volume                  55
_journal_year                    2016
_chemical_formula_structural     ((C4H9)4N)2[Mo6I8(O2CC10H7)6]
_chemical_formula_sum            'C98 H114 I8 Mo6 N2 O12'
_chemical_formula_weight         3102.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 96.476(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.2267(10)
_cell_length_b                   16.1895(12)
_cell_length_c                   21.9690(16)
_cell_measurement_reflns_used    2345
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.86
_cell_measurement_theta_min      2.25
_cell_volume                     5027.7(6)
_computing_cell_refinement       'SAINT (Bruker-AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker-AXS, 2004)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2004)'
_computing_molecular_graphics    'SHELXLE (Sheldrick, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker Apex Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.1334
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            23179
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.520
_diffrn_reflns_theta_min         1.566
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.241
_exptl_absorpt_correction_T_max  0.713
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2004)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.050
_exptl_crystal_description       block
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.112
_refine_diff_density_max         3.376
_refine_diff_density_min         -2.148
_refine_diff_density_rms         0.442
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         14804
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.1517
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0711P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1724
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7174
_reflns_number_total             14804
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic6b01042_si_001.cif
_cod_data_source_block           627
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4348159
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.660
_shelx_estimated_absorpt_t_max   0.713
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Mo1 Mo 0.05645(5) -0.46440(5) 0.43057(4) 0.02343(18) Uani 1 1 d . .
Mo2 Mo 0.05154(5) -0.60673(5) 0.49200(4) 0.02367(18) Uani 1 1 d . .
Mo3 Mo -0.10990(5) -0.53204(5) 0.44931(4) 0.02243(18) Uani 1 1 d . .
I1 I -0.11950(4) -0.68217(4) 0.51271(3) 0.02871(16) Uani 1 1 d . .
I2 I 0.22634(4) -0.54142(4) 0.47207(3) 0.02989(16) Uani 1 1 d . .
I3 I -0.00420(5) -0.60703(4) 0.36568(3) 0.03187(16) Uani 1 1 d . .
I5 I 0.11123(4) -0.61327(4) 0.61548(3) 0.03010(16) Uani 1 1 d . .
O11 O 0.1146(5) -0.4264(5) 0.3496(3) 0.0388(18) Uani 1 1 d . .
O31 O -0.2310(4) -0.5767(4) 0.3962(3) 0.0296(16) Uani 1 1 d . .
O21 O 0.0977(5) -0.7282(4) 0.4791(4) 0.0378(18) Uani 1 1 d . .
O22 O 0.2422(6) -0.7492(5) 0.5264(5) 0.065(3) Uani 1 1 d . .
O32 O -0.2473(7) -0.5096(5) 0.3085(4) 0.075(3) Uani 1 1 d . .
O12 O 0.2588(5) -0.3727(5) 0.3783(4) 0.047(2) Uani 1 1 d . .
N1 N 0.5495(6) -1.3061(5) 0.3245(4) 0.0310(19) Uani 1 1 d . .
C121 C 0.6387(6) -1.3253(6) 0.2947(5) 0.031(2) Uani 1 1 d . .
H12A H 0.6864 -1.2822 0.3071 0.038 Uiso 1 1 calc R U
H12B H 0.6645 -1.3787 0.3109 0.038 Uiso 1 1 calc R U
C41 C -0.3402(6) -0.6300(6) 0.3178(5) 0.030(2) Uani 1 1 d . .
C40 C -0.3790(6) -0.6790(6) 0.3597(5) 0.033(2) Uani 1 1 d . .
H40A H -0.3577 -0.6725 0.4020 0.040 Uiso 1 1 calc R U
C39 C -0.4813(7) -0.7480(7) 0.2815(5) 0.037(3) Uani 1 1 d . .
H39A H -0.5288 -0.7880 0.2696 0.044 Uiso 1 1 calc R U
C24 C 0.1558(8) -0.8655(7) 0.4787(6) 0.046(3) Uani 1 1 d . .
C23 C 0.2272(8) -0.9273(7) 0.4887(6) 0.042(3) Uani 1 1 d . .
C111 C 0.5093(7) -1.2224(6) 0.3057(5) 0.032(2) Uani 1 1 d . .
H11A H 0.4556 -1.2109 0.3294 0.039 Uiso 1 1 calc R U
H11B H 0.4839 -1.2249 0.2618 0.039 Uiso 1 1 calc R U
C22 C 0.1693(8) -0.7745(7) 0.4967(5) 0.037(3) Uani 1 1 d . .
C124 C 0.7111(9) -1.3493(8) 0.1310(5) 0.048(3) Uani 1 1 d . .
H12C H 0.7741 -1.3557 0.1177 0.073 Uiso 1 1 calc R U
H12D H 0.6727 -1.3981 0.1188 0.073 Uiso 1 1 calc R U
H12E H 0.6805 -1.3000 0.1120 0.073 Uiso 1 1 calc R U
C38 C -0.3343(7) -0.5964(6) 0.2047(5) 0.034(2) Uani 1 1 d . .
H38A H -0.2848 -0.5574 0.2138 0.040 Uiso 1 1 calc R U
C37 C -0.4794(7) -0.7092(7) 0.1741(5) 0.035(3) Uani 1 1 d . .
H37A H -0.5294 -0.7472 0.1631 0.042 Uiso 1 1 calc R U
C21 C 0.2046(9) -1.0097(8) 0.4691(7) 0.055(3) Uani 1 1 d . .
C141 C 0.5761(7) -1.3090(7) 0.3933(5) 0.040(3) Uani 1 1 d . .
H14A H 0.5933 -1.3665 0.4051 0.048 Uiso 1 1 calc R U
H14B H 0.6331 -1.2744 0.4036 0.048 Uiso 1 1 calc R U
C123 C 0.7202(8) -1.3402(8) 0.2011(5) 0.045(3) Uani 1 1 d . .
H12F H 0.7524 -1.3897 0.2200 0.054 Uiso 1 1 calc R U
H12G H 0.7602 -1.2916 0.2132 0.054 Uiso 1 1 calc R U
C112 C 0.5784(7) -1.1510(6) 0.3145(5) 0.035(2) Uani 1 1 d . .
H11C H 0.6216 -1.1522 0.2822 0.043 Uiso 1 1 calc R U
H11D H 0.6169 -1.1561 0.3548 0.043 Uiso 1 1 calc R U
C36 C -0.4447(7) -0.6989(6) 0.2367(5) 0.031(2) Uani 1 1 d . .
C133 C 0.4202(8) -1.5164(7) 0.2879(7) 0.057(4) Uani 1 1 d . .
H13A H 0.4364 -1.5736 0.3010 0.068 Uiso 1 1 calc R U
H13B H 0.3581 -1.5027 0.3017 0.068 Uiso 1 1 calc R U
C35 C -0.3722(6) -0.6394(6) 0.2536(5) 0.028(2) Uani 1 1 d . .
C34 C -0.4421(8) -0.6656(7) 0.1295(5) 0.042(3) Uani 1 1 d . .
H34A H -0.4664 -0.6725 0.0877 0.051 Uiso 1 1 calc R U
C33 C -0.3686(8) -0.6112(7) 0.1457(6) 0.044(3) Uani 1 1 d . .
H33A H -0.3411 -0.5830 0.1142 0.053 Uiso 1 1 calc R U
C31 C -0.4488(7) -0.7383(7) 0.3421(6) 0.044(3) Uani 1 1 d . .
H31A H -0.4735 -0.7715 0.3722 0.053 Uiso 1 1 calc R U
C32 C -0.2685(7) -0.5659(6) 0.3413(5) 0.030(2) Uani 1 1 d . .
C132 C 0.4941(8) -1.4583(7) 0.3182(7) 0.057(4) Uani 1 1 d . .
H13C H 0.5561 -1.4715 0.3042 0.069 Uiso 1 1 calc R U
H13D H 0.4997 -1.4666 0.3632 0.069 Uiso 1 1 calc R U
C122 C 0.6261(7) -1.3301(7) 0.2258(5) 0.039(3) Uani 1 1 d . .
H12H H 0.5949 -1.2792 0.2088 0.047 Uiso 1 1 calc R U
H12I H 0.5847 -1.3775 0.2126 0.047 Uiso 1 1 calc R U
C131 C 0.4703(7) -1.3681(6) 0.3039(6) 0.038(3) Uani 1 1 d . .
H13E H 0.4135 -1.3532 0.3237 0.046 Uiso 1 1 calc R U
H13F H 0.4537 -1.3625 0.2591 0.046 Uiso 1 1 calc R U
C113 C 0.5237(7) -1.0688(6) 0.3114(5) 0.036(3) Uani 1 1 d . .
H11E H 0.4781 -1.0684 0.2739 0.043 Uiso 1 1 calc R U
H11F H 0.4871 -1.0653 0.3471 0.043 Uiso 1 1 calc R U
C1X C 0.1653(7) -0.4230(8) 0.2284(5) 0.041(3) Uani 1 1 d . .
H1XA H 0.1420 -0.4745 0.2409 0.049 Uiso 1 1 calc R U
C20 C 0.2781(7) -0.1499(8) 0.2745(6) 0.046(3) Uani 1 1 d . .
H20A H 0.2913 -0.1052 0.3021 0.055 Uiso 1 1 calc R U
C19 C 0.2272(7) -0.2911(7) 0.2550(5) 0.038(3) Uani 1 1 d . .
C18 C 0.1992(8) -0.3363(9) 0.1474(6) 0.055(4) Uani 1 1 d . .
H18A H 0.2010 -0.3264 0.1049 0.066 Uiso 1 1 calc R U
C17 C 0.1961(7) -0.3657(7) 0.2730(6) 0.044(3) Uani 1 1 d . .
C16 C 0.2532(7) -0.2246(7) 0.2976(6) 0.047(3) Uani 1 1 d . .
H16A H 0.2531 -0.2324 0.3404 0.056 Uiso 1 1 calc R U
C142 C 0.5001(8) -1.2801(8) 0.4315(5) 0.047(3) Uani 1 1 d . .
H14C H 0.4392 -1.3061 0.4158 0.057 Uiso 1 1 calc R U
H14D H 0.4926 -1.2196 0.4271 0.057 Uiso 1 1 calc R U
C3X C 0.3864(10) -0.9738(9) 0.5223(6) 0.065(4) Uani 1 1 d . .
H3XA H 0.4484 -0.9614 0.5408 0.078 Uiso 1 1 calc R U
C15 C 0.1670(9) -0.4089(9) 0.1665(6) 0.055(3) Uani 1 1 d . .
H15A H 0.1455 -0.4502 0.1376 0.066 Uiso 1 1 calc R U
C143 C 0.5228(9) -1.3013(9) 0.4996(6) 0.058(4) Uani 1 1 d . .
H14E H 0.5904 -1.2898 0.5128 0.069 Uiso 1 1 calc R U
H14F H 0.4844 -1.2661 0.5241 0.069 Uiso 1 1 calc R U
C2X C 0.3216(10) -0.9115(9) 0.5139(6) 0.057(4) Uani 1 1 d . .
H2XA H 0.3400 -0.8567 0.5252 0.068 Uiso 1 1 calc R U
C14 C 0.2600(9) -0.1993(8) 0.1711(7) 0.056(4) Uani 1 1 d . .
H14G H 0.2632 -0.1903 0.1286 0.067 Uiso 1 1 calc R U
C29 C 0.3650(10) -1.0552(9) 0.5045(7) 0.067(4) Uani 1 1 d . .
H29A H 0.4118 -1.0971 0.5110 0.081 Uiso 1 1 calc R U
C12 C 0.1895(9) -0.3928(7) 0.3388(5) 0.041(3) Uani 1 1 d . .
C13 C 0.2311(8) -0.2734(8) 0.1916(6) 0.051(3) Uani 1 1 d . .
C11 C 0.2847(9) -0.1369(10) 0.2138(7) 0.061(4) Uani 1 1 d . .
H11G H 0.3062 -0.0851 0.2005 0.073 Uiso 1 1 calc R U
C28 C 0.2772(12) -1.0737(10) 0.4782(8) 0.077(5) Uani 1 1 d . .
H28A H 0.2625 -1.1288 0.4655 0.093 Uiso 1 1 calc R U
C134 C 0.4121(9) -1.5120(8) 0.2197(8) 0.069(5) Uani 1 1 d . .
H13G H 0.3633 -1.5507 0.2023 0.103 Uiso 1 1 calc R U
H13H H 0.3946 -1.4558 0.2064 0.103 Uiso 1 1 calc R U
H13I H 0.4729 -1.5267 0.2057 0.103 Uiso 1 1 calc R U
C144 C 0.5020(9) -1.3912(8) 0.5108(7) 0.060(4) Uani 1 1 d . .
H14H H 0.5169 -1.4037 0.5545 0.090 Uiso 1 1 calc R U
H14I H 0.4349 -1.4024 0.4983 0.090 Uiso 1 1 calc R U
H14J H 0.5408 -1.4260 0.4870 0.090 Uiso 1 1 calc R U
C27 C 0.0666(10) -0.8865(8) 0.4522(8) 0.072(5) Uani 1 1 d . .
H27A H 0.0181 -0.8460 0.4465 0.087 Uiso 1 1 calc R U
C26 C 0.1148(11) -1.0286(10) 0.4434(9) 0.095(6) Uani 1 1 d . .
H26A H 0.0995 -1.0842 0.4325 0.114 Uiso 1 1 calc R U
C25 C 0.0481(13) -0.9698(10) 0.4335(10) 0.108(7) Uani 1 1 d . .
H25A H -0.0125 -0.9840 0.4136 0.130 Uiso 1 1 calc R U
C114 C 0.5858(9) -0.9947(8) 0.3111(6) 0.058(4) Uani 1 1 d . .
H11H H 0.5469 -0.9446 0.3091 0.087 Uiso 1 1 calc R U
H11I H 0.6302 -0.9938 0.3486 0.087 Uiso 1 1 calc R U
H11J H 0.6213 -0.9969 0.2754 0.087 Uiso 1 1 calc R U
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'
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'
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'
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
O11 Mo1 Mo3 137.51(18) . 3_546
O11 Mo1 Mo2 134.7(2) . .
Mo3 Mo1 Mo2 60.15(3) 3_546 .
O11 Mo1 Mo2 135.2(2) . 3_546
Mo3 Mo1 Mo2 60.00(3) 3_546 3_546
Mo2 Mo1 Mo2 90.03(4) . 3_546
O11 Mo1 Mo3 132.64(18) . .
Mo3 Mo1 Mo3 89.85(3) 3_546 .
Mo2 Mo1 Mo3 59.81(3) . .
Mo2 Mo1 Mo3 59.90(3) 3_546 .
O11 Mo1 I2 89.9(2) . .
Mo3 Mo1 I2 61.64(3) 3_546 .
Mo2 Mo1 I2 61.28(3) . .
Mo2 Mo1 I2 121.63(4) 3_546 .
Mo3 Mo1 I2 121.08(4) . .
O11 Mo1 I1 89.5(2) . 3_546
Mo3 Mo1 I1 62.15(3) 3_546 3_546
Mo2 Mo1 I1 122.29(4) . 3_546
Mo2 Mo1 I1 61.81(3) 3_546 3_546
Mo3 Mo1 I1 121.69(4) . 3_546
I2 Mo1 I1 90.64(3) . 3_546
O11 Mo1 I5 87.95(19) . 3_546
Mo3 Mo1 I5 120.47(4) 3_546 3_546
Mo2 Mo1 I5 120.15(4) . 3_546
Mo2 Mo1 I5 60.47(3) 3_546 3_546
Mo3 Mo1 I5 60.35(3) . 3_546
I2 Mo1 I5 177.76(4) . 3_546
I1 Mo1 I5 89.85(3) 3_546 3_546
O11 Mo1 I3 86.5(2) . .
Mo3 Mo1 I3 121.61(4) 3_546 .
Mo2 Mo1 I3 61.46(3) . .
Mo2 Mo1 I3 120.83(4) 3_546 .
Mo3 Mo1 I3 60.95(3) . .
I2 Mo1 I3 90.21(3) . .
I1 Mo1 I3 175.97(4) 3_546 .
I5 Mo1 I3 89.15(3) 3_546 .
O21 Mo2 Mo3 130.18(19) . .
O21 Mo2 Mo1 135.3(2) . .
Mo3 Mo2 Mo1 60.21(3) . .
O21 Mo2 Mo3 140.00(19) . 3_546
Mo3 Mo2 Mo3 89.82(3) . 3_546
Mo1 Mo2 Mo3 59.70(3) . 3_546
O21 Mo2 Mo1 134.3(2) . 3_546
Mo3 Mo2 Mo1 59.74(3) . 3_546
Mo1 Mo2 Mo1 89.97(4) . 3_546
Mo3 Mo2 Mo1 60.12(3) 3_546 3_546
O21 Mo2 I5 91.8(2) . .
Mo3 Mo2 I5 121.42(4) . .
Mo1 Mo2 I5 120.51(4) . .
Mo3 Mo2 I5 60.84(3) 3_546 .
Mo1 Mo2 I5 61.68(3) 3_546 .
O21 Mo2 I2 92.1(2) . .
Mo3 Mo2 I2 121.42(4) . .
Mo1 Mo2 I2 61.22(3) . .
Mo3 Mo2 I2 61.47(3) 3_546 .
Mo1 Mo2 I2 121.58(4) 3_546 .
I5 Mo2 I2 89.30(3) . .
O21 Mo2 I3 85.5(2) . .
Mo3 Mo2 I3 61.07(3) . .
Mo1 Mo2 I3 61.44(3) . .
Mo3 Mo2 I3 121.14(4) 3_546 .
Mo1 Mo2 I3 120.79(4) 3_546 .
I5 Mo2 I3 177.24(4) . .
I2 Mo2 I3 90.16(3) . .
O21 Mo2 I1 84.5(2) . .
Mo3 Mo2 I1 61.75(3) . .
Mo1 Mo2 I1 121.95(3) . .
Mo3 Mo2 I1 121.01(4) 3_546 .
Mo1 Mo2 I1 60.91(3) 3_546 .
I5 Mo2 I1 90.02(3) . .
I2 Mo2 I1 176.49(4) . .
I3 Mo2 I1 90.35(3) . .
O31 Mo3 Mo1 131.97(18) . 3_546
O31 Mo3 Mo2 131.23(19) . .
Mo1 Mo3 Mo2 60.26(3) 3_546 .
O31 Mo3 Mo2 138.5(2) . 3_546
Mo1 Mo3 Mo2 60.15(3) 3_546 3_546
Mo2 Mo3 Mo2 90.18(3) . 3_546
O31 Mo3 Mo1 137.65(18) . .
Mo1 Mo3 Mo1 90.15(3) 3_546 .
Mo2 Mo3 Mo1 59.99(3) . .
Mo2 Mo3 Mo1 59.98(3) 3_546 .
O31 Mo3 I5 92.85(18) . 3_546
Mo1 Mo3 I5 121.08(4) 3_546 3_546
Mo2 Mo3 I5 121.66(4) . 3_546
Mo2 Mo3 I5 60.95(3) 3_546 3_546
Mo1 Mo3 I5 61.68(3) . 3_546
O31 Mo3 I3 87.31(19) . .
Mo1 Mo3 I3 122.00(4) 3_546 .
Mo2 Mo3 I3 61.75(3) . .
Mo2 Mo3 I3 121.56(4) 3_546 .
Mo1 Mo3 I3 61.61(3) . .
I5 Mo3 I3 90.24(3) 3_546 .
O31 Mo3 I2 89.1(2) . 3_546
Mo1 Mo3 I2 61.25(3) 3_546 3_546
Mo2 Mo3 I2 121.51(4) . 3_546
Mo2 Mo3 I2 61.15(3) 3_546 3_546
Mo1 Mo3 I2 121.12(4) . 3_546
I5 Mo3 I2 89.19(3) 3_546 3_546
I3 Mo3 I2 176.31(3) . 3_546
O31 Mo3 I1 83.97(18) . .
Mo1 Mo3 I1 60.98(3) 3_546 .
Mo2 Mo3 I1 61.48(3) . .
Mo2 Mo3 I1 121.12(4) 3_546 .
Mo1 Mo3 I1 121.47(3) . .
I5 Mo3 I1 176.67(3) 3_546 .
I3 Mo3 I1 90.57(3) . .
I2 Mo3 I1 89.79(3) 3_546 .
Mo1 I1 Mo2 57.27(3) 3_546 .
Mo1 I1 Mo3 56.86(3) 3_546 .
Mo2 I1 Mo3 56.77(3) . .
Mo1 I2 Mo2 57.50(3) . .
Mo1 I2 Mo3 57.11(3) . 3_546
Mo2 I2 Mo3 57.38(3) . 3_546
Mo3 I3 Mo1 57.44(3) . .
Mo3 I3 Mo2 57.18(3) . .
Mo1 I3 Mo2 57.10(3) . .
Mo3 I5 Mo2 58.21(3) 3_546 .
Mo3 I5 Mo1 57.97(3) 3_546 3_546
Mo2 I5 Mo1 57.85(3) . 3_546
C12 O11 Mo1 135.0(7) . .
C32 O31 Mo3 135.2(6) . .
C22 O21 Mo2 138.7(7) . .
C111 N1 C141 110.2(8) . .
C111 N1 C121 111.9(8) . .
C141 N1 C121 107.2(7) . .
C111 N1 C131 105.2(7) . .
C141 N1 C131 111.4(8) . .
C121 N1 C131 111.0(8) . .
C122 C121 N1 115.6(7) . .
C122 C121 H12A 108.4 . .
N1 C121 H12A 108.4 . .
C122 C121 H12B 108.4 . .
N1 C121 H12B 108.4 . .
H12A C121 H12B 107.4 . .
C40 C41 C35 119.2(8) . .
C40 C41 C32 118.3(9) . .
C35 C41 C32 122.5(10) . .
C41 C40 C31 122.3(10) . .
C41 C40 H40A 118.9 . .
C31 C40 H40A 118.9 . .
C31 C39 C36 120.2(9) . .
C31 C39 H39A 119.9 . .
C36 C39 H39A 119.9 . .
C27 C24 C23 119.9(11) . .
C27 C24 C22 115.4(11) . .
C23 C24 C22 124.7(10) . .
C2X C23 C24 124.1(11) . .
C2X C23 C21 117.2(11) . .
C24 C23 C21 118.6(11) . .
N1 C111 C112 115.4(8) . .
N1 C111 H11A 108.4 . .
C112 C111 H11A 108.4 . .
N1 C111 H11B 108.4 . .
C112 C111 H11B 108.4 . .
H11A C111 H11B 107.5 . .
O22 C22 O21 123.8(10) . .
O22 C22 C24 122.0(10) . .
O21 C22 C24 114.2(9) . .
C123 C124 H12C 109.5 . .
C123 C124 H12D 109.5 . .
H12C C124 H12D 109.5 . .
C123 C124 H12E 109.5 . .
H12C C124 H12E 109.5 . .
H12D C124 H12E 109.5 . .
C33 C38 C35 120.4(10) . .
C33 C38 H38A 119.8 . .
C35 C38 H38A 119.8 . .
C34 C37 C36 121.0(10) . .
C34 C37 H37A 119.5 . .
C36 C37 H37A 119.5 . .
C26 C21 C23 119.9(12) . .
C26 C21 C28 120.6(13) . .
C23 C21 C28 119.4(12) . .
C142 C141 N1 115.5(8) . .
C142 C141 H14A 108.4 . .
N1 C141 H14A 108.4 . .
C142 C141 H14B 108.4 . .
N1 C141 H14B 108.4 . .
H14A C141 H14B 107.5 . .
C122 C123 C124 113.1(9) . .
C122 C123 H12F 109.0 . .
C124 C123 H12F 109.0 . .
C122 C123 H12G 109.0 . .
C124 C123 H12G 109.0 . .
H12F C123 H12G 107.8 . .
C111 C112 C113 109.7(8) . .
C111 C112 H11C 109.7 . .
C113 C112 H11C 109.7 . .
C111 C112 H11D 109.7 . .
C113 C112 H11D 109.7 . .
H11C C112 H11D 108.2 . .
C39 C36 C37 119.6(9) . .
C39 C36 C35 120.7(9) . .
C37 C36 C35 119.7(10) . .
C134 C133 C132 112.7(12) . .
C134 C133 H13A 109.1 . .
C132 C133 H13A 109.1 . .
C134 C133 H13B 109.1 . .
C132 C133 H13B 109.1 . .
H13A C133 H13B 107.8 . .
C36 C35 C38 116.9(9) . .
C36 C35 C41 117.8(10) . .
C38 C35 C41 125.2(9) . .
C37 C34 C33 119.2(11) . .
C37 C34 H34A 120.4 . .
C33 C34 H34A 120.4 . .
C38 C33 C34 122.7(12) . .
C38 C33 H33A 118.7 . .
C34 C33 H33A 118.7 . .
C39 C31 C40 119.9(12) . .
C39 C31 H31A 120.1 . .
C40 C31 H31A 120.1 . .
O32 C32 O31 123.8(9) . .
O32 C32 C41 121.0(9) . .
O31 C32 C41 115.2(9) . .
C133 C132 C131 112.2(9) . .
C133 C132 H13C 109.2 . .
C131 C132 H13C 109.2 . .
C133 C132 H13D 109.2 . .
C131 C132 H13D 109.2 . .
H13C C132 H13D 107.9 . .
C121 C122 C123 110.9(8) . .
C121 C122 H12H 109.5 . .
C123 C122 H12H 109.5 . .
C121 C122 H12I 109.5 . .
C123 C122 H12I 109.5 . .
H12H C122 H12I 108.0 . .
C132 C131 N1 115.1(8) . .
C132 C131 H13E 108.5 . .
N1 C131 H13E 108.5 . .
C132 C131 H13F 108.5 . .
N1 C131 H13F 108.5 . .
H13E C131 H13F 107.5 . .
C114 C113 C112 113.6(9) . .
C114 C113 H11E 108.9 . .
C112 C113 H11E 108.9 . .
C114 C113 H11F 108.9 . .
C112 C113 H11F 108.9 . .
H11E C113 H11F 107.7 . .
C15 C1X C17 123.1(12) . .
C15 C1X H1XA 118.4 . .
C17 C1X H1XA 118.4 . .
C11 C20 C16 123.2(14) . .
C11 C20 H20A 118.4 . .
C16 C20 H20A 118.4 . .
C17 C19 C13 120.7(12) . .
C17 C19 C16 122.8(12) . .
C13 C19 C16 116.4(11) . .
C15 C18 C13 119.8(13) . .
C15 C18 H18A 120.1 . .
C13 C18 H18A 120.1 . .
C19 C17 C1X 118.5(12) . .
C19 C17 C12 126.0(12) . .
C1X C17 C12 115.5(11) . .
C20 C16 C19 118.3(12) . .
C20 C16 H16A 120.8 . .
C19 C16 H16A 120.8 . .
C141 C142 C143 112.8(10) . .
C141 C142 H14C 109.0 . .
C143 C142 H14C 109.0 . .
C141 C142 H14D 109.0 . .
C143 C142 H14D 109.0 . .
H14C C142 H14D 107.8 . .
C2X C3X C29 122.4(13) . .
C2X C3X H3XA 118.8 . .
C29 C3X H3XA 118.8 . .
C18 C15 C1X 119.8(13) . .
C18 C15 H15A 120.1 . .
C1X C15 H15A 120.1 . .
C144 C143 C142 110.6(12) . .
C144 C143 H14E 109.5 . .
C142 C143 H14E 109.5 . .
C144 C143 H14F 109.5 . .
C142 C143 H14F 109.5 . .
H14E C143 H14F 108.1 . .
C3X C2X C23 121.1(13) . .
C3X C2X H2XA 119.5 . .
C23 C2X H2XA 119.5 . .
C13 C14 C11 118.5(14) . .
C13 C14 H14G 120.7 . .
C11 C14 H14G 120.7 . .
C28 C29 C3X 119.5(14) . .
C28 C29 H29A 120.3 . .
C3X C29 H29A 120.3 . .
O11 C12 O12 126.3(11) . .
O11 C12 C17 117.0(10) . .
O12 C12 C17 116.5(11) . .
C14 C13 C19 123.1(14) . .
C14 C13 C18 118.8(13) . .
C19 C13 C18 118.1(11) . .
C20 C11 C14 120.3(14) . .
C20 C11 H11G 119.8 . .
C14 C11 H11G 119.8 . .
C29 C28 C21 120.4(15) . .
C29 C28 H28A 119.8 . .
C21 C28 H28A 119.8 . .
C133 C134 H13G 109.5 . .
C133 C134 H13H 109.5 . .
H13G C134 H13H 109.5 . .
C133 C134 H13I 109.5 . .
H13G C134 H13I 109.5 . .
H13H C134 H13I 109.5 . .
C143 C144 H14H 109.5 . .
C143 C144 H14I 109.5 . .
H14H C144 H14I 109.5 . .
C143 C144 H14J 109.5 . .
H14H C144 H14J 109.5 . .
H14I C144 H14J 109.5 . .
C24 C27 C25 119.1(13) . .
C24 C27 H27A 120.4 . .
C25 C27 H27A 120.4 . .
C25 C26 C21 121.1(14) . .
C25 C26 H26A 119.4 . .
C21 C26 H26A 119.4 . .
C26 C25 C27 121.3(15) . .
C26 C25 H25A 119.4 . .
C27 C25 H25A 119.4 . .
C113 C114 H11H 109.5 . .
C113 C114 H11I 109.5 . .
H11H C114 H11I 109.5 . .
C113 C114 H11J 109.5 . .
H11H C114 H11J 109.5 . .
H11I C114 H11J 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O11 2.135(7) .
Mo1 Mo3 2.6631(11) 3_546
Mo1 Mo2 2.6753(12) .
Mo1 Mo2 2.6774(12) 3_546
Mo1 Mo3 2.6812(11) .
Mo1 I2 2.7804(10) .
Mo1 I1 2.7813(10) 3_546
Mo1 I5 2.7841(10) 3_546
Mo1 I3 2.7985(10) .
Mo2 O21 2.103(7) .
Mo2 Mo3 2.6704(11) .
Mo2 Mo3 2.6754(11) 3_546
Mo2 Mo1 2.6774(12) 3_546
Mo2 I5 2.7516(10) .
Mo2 I2 2.7820(10) .
Mo2 I3 2.7990(11) .
Mo2 I1 2.8052(10) .
Mo3 O31 2.097(6) .
Mo3 Mo1 2.6633(11) 3_546
Mo3 Mo2 2.6753(11) 3_546
Mo3 I5 2.7485(10) 3_546
Mo3 I3 2.7810(11) .
Mo3 I2 2.7908(11) 3_546
Mo3 I1 2.8122(10) .
I1 Mo1 2.7812(10) 3_546
I2 Mo3 2.7906(11) 3_546
I5 Mo3 2.7486(10) 3_546
I5 Mo1 2.7840(10) 3_546
O11 C12 1.243(13) .
O31 C32 1.274(11) .
O21 C22 1.289(12) .
O22 C22 1.231(12) .
O32 C32 1.220(12) .
O12 C12 1.279(13) .
N1 C111 1.511(12) .
N1 C141 1.517(14) .
N1 C121 1.524(13) .
N1 C131 1.539(12) .
C121 C122 1.505(15) .
C121 H12A 0.9900 .
C121 H12B 0.9900 .
C41 C40 1.378(15) .
C41 C35 1.439(14) .
C41 C32 1.506(12) .
C40 C31 1.403(14) .
C40 H40A 0.9500 .
C39 C31 1.368(15) .
C39 C36 1.412(15) .
C39 H39A 0.9500 .
C24 C27 1.378(17) .
C24 C23 1.425(15) .
C24 C22 1.532(16) .
C23 C2X 1.417(16) .
C23 C21 1.428(16) .
C111 C112 1.516(14) .
C111 H11A 0.9900 .
C111 H11B 0.9900 .
C124 C123 1.537(16) .
C124 H12C 0.9800 .
C124 H12D 0.9800 .
C124 H12E 0.9800 .
C38 C33 1.354(14) .
C38 C35 1.435(15) .
C38 H38A 0.9500 .
C37 C34 1.363(16) .
C37 C36 1.416(14) .
C37 H37A 0.9500 .
C21 C26 1.372(19) .
C21 C28 1.460(19) .
C141 C142 1.516(16) .
C141 H14A 0.9900 .
C141 H14B 0.9900 .
C123 C122 1.509(15) .
C123 H12F 0.9900 .
C123 H12G 0.9900 .
C112 C113 1.538(14) .
C112 H11C 0.9900 .
C112 H11D 0.9900 .
C36 C35 1.429(13) .
C133 C134 1.49(2) .
C133 C132 1.510(15) .
C133 H13A 0.9900 .
C133 H13B 0.9900 .
C34 C33 1.384(15) .
C34 H34A 0.9500 .
C33 H33A 0.9500 .
C31 H31A 0.9500 .
C132 C131 1.523(14) .
C132 H13C 0.9900 .
C132 H13D 0.9900 .
C122 H12H 0.9900 .
C122 H12I 0.9900 .
C131 H13E 0.9900 .
C131 H13F 0.9900 .
C113 C114 1.491(15) .
C113 H11E 0.9900 .
C113 H11F 0.9900 .
C1X C15 1.381(17) .
C1X C17 1.384(16) .
C1X H1XA 0.9500 .
C20 C11 1.364(18) .
C20 C16 1.372(16) .
C20 H20A 0.9500 .
C19 C17 1.360(15) .
C19 C13 1.430(17) .
C19 C16 1.447(16) .
C18 C15 1.346(18) .
C18 C13 1.444(18) .
C18 H18A 0.9500 .
C17 C12 1.523(17) .
C16 H16A 0.9500 .
C142 C143 1.532(17) .
C142 H14C 0.9900 .
C142 H14D 0.9900 .
C3X C2X 1.365(17) .
C3X C29 1.398(19) .
C3X H3XA 0.9500 .
C15 H15A 0.9500 .
C143 C144 1.512(17) .
C143 H14E 0.9900 .
C143 H14F 0.9900 .
C2X H2XA 0.9500 .
C14 C13 1.361(17) .
C14 C11 1.397(19) .
C14 H14G 0.9500 .
C29 C28 1.35(2) .
C29 H29A 0.9500 .
C11 H11G 0.9500 .
C28 H28A 0.9500 .
C134 H13G 0.9800 .
C134 H13H 0.9800 .
C134 H13I 0.9800 .
C144 H14H 0.9800 .
C144 H14I 0.9800 .
C144 H14J 0.9800 .
C27 C25 1.426(18) .
C27 H27A 0.9500 .
C26 C25 1.34(2) .
C26 H26A 0.9500 .
C25 H25A 0.9500 .
C114 H11H 0.9800 .
C114 H11I 0.9800 .
C114 H11J 0.9800 .
