#------------------------------------------------------------------------------
#$Date: 2024-10-06 11:14:14 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295282 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/69/7716988.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_7716988
loop_
_publ_author_name
'Kozlova, Ksenia S.'
'Berezin, Alexey S.'
'Kuratieva, Natalia V.'
'Shestopalov, Michael A.'
'Ivanov, Anton A.'
_publ_section_title
;
 Octahedral molybdenum iodide clusters with pyrazole or pyrazolate
 ligands.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15959
_journal_page_last               15967
_journal_paper_doi               10.1039/d4dt01831a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'H12 I8 Mo6 O6, 4(N O3), 2(H2 O)'
_chemical_formula_sum            'H16 I8 Mo6 N4 O20'
_chemical_formula_weight         1983.01
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-06-19 deposited with the CCDC.	2024-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.1550(10)
_cell_angle_beta                 90.6780(10)
_cell_angle_gamma                117.1390(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5953(2)
_cell_length_b                   10.7947(2)
_cell_length_c                   15.9552(3)
_cell_measurement_reflns_used    8741
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.46
_cell_volume                     1623.75(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Nonius X8Apex CCD area-detector'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13976
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         27.604
_diffrn_reflns_theta_min         1.276
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.056
_exptl_crystal_description       prism
_exptl_crystal_F_000             1760
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: H2O'
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_transmission_factor_max   0.746
_exptl_transmission_factor_min   0.447
_refine_diff_density_max         1.448
_refine_diff_density_min         -1.745
_refine_diff_density_rms         0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         7429
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0333
_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)+(0.0242P)²+2.7418P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0836
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6774
_reflns_number_total             7429
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            d4dt01831a2.cif
_cod_data_source_block           juc1406
_cod_depositor_comments
'Adding full bibliography for 7716988--7716991.cif.'
_cod_database_code               7716988
_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   0.199
_shelx_estimated_absorpt_t_max   0.300
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I11 I 0.02738(4) 0.59892(4) 0.20400(2) 0.01298(9) Uani 1 1 d . . . . .
I12 I -0.01583(4) 0.18021(4) -0.01271(2) 0.01278(9) Uani 1 1 d . . . . .
I13 I 0.28761(4) 0.73375(4) -0.10447(2) 0.01358(9) Uani 1 1 d . . . . .
I14 I 0.30049(4) 0.51037(4) 0.08677(2) 0.01357(9) Uani 1 1 d . . . . .
I21 I 0.78883(4) 0.20705(4) 0.38782(2) 0.01383(9) Uani 1 1 d . . . . .
I22 I 0.51900(4) 0.14561(4) 0.69235(2) 0.01503(9) Uani 1 1 d . . . . .
I23 I 0.20226(4) -0.03655(4) 0.39646(2) 0.01606(9) Uani 1 1 d . . . . .
I24 I 0.50928(4) 0.31599(4) 0.47650(2) 0.01372(9) Uani 1 1 d . . . . .
Mo11 Mo 0.15121(5) 0.65855(5) 0.04775(3) 0.00941(10) Uani 1 1 d . . . . .
Mo12 Mo 0.00592(5) 0.39463(5) 0.09138(3) 0.00948(11) Uani 1 1 d . . . . .
Mo13 Mo 0.13064(5) 0.45781(5) -0.05649(3) 0.00966(10) Uani 1 1 d . . . . .
Mo21 Mo 0.49616(5) 0.08212(5) 0.39677(3) 0.01006(11) Uani 1 1 d . . . . .
Mo22 Mo 0.64746(5) 0.16979(5) 0.53812(3) 0.01035(11) Uani 1 1 d . . . . .
Mo23 Mo 0.36724(5) 0.05201(5) 0.54222(3) 0.01049(11) Uani 1 1 d . . . . .
O1W O 0.6204(5) 0.4637(5) 0.2687(3) 0.0222(10) Uani 1 1 d . . . . .
O2W O 0.2976(4) 0.0606(4) 0.1568(3) 0.0195(9) Uani 1 1 d . . . . .
O11 O 0.3273(4) 0.8394(4) 0.1061(3) 0.0146(8) Uani 1 1 d . . . . .
O11N O 0.1800(5) 0.4272(5) 0.3211(3) 0.0291(12) Uani 1 1 d . . . . .
O12 O 0.0082(4) 0.2761(4) 0.1990(3) 0.0187(9) Uani 1 1 d . . . . .
O12N O 0.4094(5) 0.5125(5) 0.3370(3) 0.0317(12) Uani 1 1 d . . . . .
O13 O 0.2873(4) 0.4163(4) -0.1210(3) 0.0183(9) Uani 1 1 d . . . . .
O13N O 0.2873(5) 0.3104(6) 0.2772(4) 0.0405(15) Uani 1 1 d . . . . .
O21 O 0.4986(4) 0.1796(4) 0.2761(3) 0.0160(9) Uani 1 1 d . . . . .
O21N O 0.6871(5) 0.7979(6) -0.0141(3) 0.0335(12) Uani 1 1 d . . . . .
O22 O 0.8172(4) 0.3689(4) 0.5798(3) 0.0201(10) Uani 1 1 d . . . . .
O22N O 0.5770(4) 0.9123(5) 0.0293(3) 0.0238(10) Uani 1 1 d . . . . .
O23 O 0.2124(4) 0.1113(4) 0.5890(3) 0.0198(9) Uani 1 1 d . . . . .
O23N O 0.6313(5) 0.7878(5) 0.1159(3) 0.0288(11) Uani 1 1 d . . . . .
O31N O 1.0265(5) 1.0357(5) 0.1728(3) 0.0279(11) Uani 1 1 d . . . . .
O32N O 0.8579(6) 0.9875(6) 0.2589(4) 0.0405(14) Uani 1 1 d . . . . .
O33N O 0.9511(6) 0.8479(5) 0.2474(3) 0.0378(13) Uani 1 1 d D . . . .
O41N O 0.7487(13) 0.6273(18) 0.4057(8) 0.023(2) Uani 0.641(11) 1 d D . P A 1
O42N O 0.9226(10) 0.6978(11) 0.4968(6) 0.038(2) Uani 0.641(11) 1 d D . P A 1
O46N O 0.8493(18) 0.5284(18) 0.3749(11) 0.034(2) Uani 0.359(11) 1 d D . P A 2
O44N O 0.749(2) 0.639(4) 0.4325(16) 0.023(2) Uani 0.359(11) 1 d D . P A 2
O45N O 0.9538(16) 0.657(2) 0.4796(12) 0.038(2) Uani 0.359(11) 1 d D . P A 2
O43N O 0.9076(10) 0.5508(9) 0.3986(7) 0.034(2) Uani 0.641(11) 1 d D U P A 1
N1N N 0.2942(6) 0.4156(6) 0.3120(3) 0.0224(12) Uani 1 1 d . . . . .
N2N N 0.6319(5) 0.8331(5) 0.0446(3) 0.0177(11) Uani 1 1 d . . . . .
N3N N 0.9447(5) 0.9542(5) 0.2269(3) 0.0167(11) Uani 1 1 d D . . . .
N4N N 0.8574(5) 0.6216(6) 0.4327(4) 0.0264(13) Uani 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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
_geom_angle_publ_flag
Mo12 I11 Mo11 57.130(15) . . ?
Mo12 I11 Mo13 57.201(15) . 2_565 ?
Mo11 I11 Mo13 57.509(15) . 2_565 ?
Mo12 I12 Mo11 57.395(15) . 2_565 ?
Mo12 I12 Mo13 57.269(15) . . ?
Mo11 I12 Mo13 57.538(15) 2_565 . ?
Mo11 I13 Mo12 57.239(15) . 2_565 ?
Mo11 I13 Mo13 57.131(15) . . ?
Mo12 I13 Mo13 56.933(15) 2_565 . ?
Mo11 I14 Mo13 56.992(15) . . ?
Mo11 I14 Mo12 56.781(15) . . ?
Mo13 I14 Mo12 56.900(15) . . ?
Mo23 I21 Mo21 57.271(15) 2_656 . ?
Mo23 I21 Mo22 57.239(15) 2_656 . ?
Mo21 I21 Mo22 57.364(15) . . ?
Mo21 I22 Mo22 57.161(15) 2_656 . ?
Mo21 I22 Mo23 56.926(15) 2_656 . ?
Mo22 I22 Mo23 56.746(15) . . ?
Mo21 I23 Mo23 56.996(15) . . ?
Mo21 I23 Mo22 57.142(15) . 2_656 ?
Mo23 I23 Mo22 56.919(15) . 2_656 ?
Mo23 I24 Mo21 57.298(16) . . ?
Mo23 I24 Mo22 57.116(15) . . ?
Mo21 I24 Mo22 57.354(15) . . ?
O11 Mo11 Mo12 133.49(11) . . ?
O11 Mo11 Mo13 134.82(10) . . ?
Mo12 Mo11 Mo13 60.044(17) . . ?
O11 Mo11 Mo12 136.87(11) . 2_565 ?
Mo12 Mo11 Mo12 89.64(2) . 2_565 ?
Mo13 Mo11 Mo12 59.870(17) . 2_565 ?
O11 Mo11 Mo13 135.15(10) . 2_565 ?
Mo12 Mo11 Mo13 59.878(17) . 2_565 ?
Mo13 Mo11 Mo13 89.991(19) . 2_565 ?
Mo12 Mo11 Mo13 59.786(17) 2_565 2_565 ?
O11 Mo11 I12 89.78(11) . 2_565 ?
Mo12 Mo11 I12 121.13(2) . 2_565 ?
Mo13 Mo11 I12 121.12(2) . 2_565 ?
Mo12 Mo11 I12 61.264(16) 2_565 2_565 ?
Mo13 Mo11 I12 61.255(16) 2_565 2_565 ?
O11 Mo11 I11 87.34(11) . . ?
Mo12 Mo11 I11 61.397(16) . . ?
Mo13 Mo11 I11 121.43(2) . . ?
Mo12 Mo11 I11 121.08(2) 2_565 . ?
Mo13 Mo11 I11 61.298(16) 2_565 . ?
I12 Mo11 I11 89.934(16) 2_565 . ?
O11 Mo11 I13 89.15(11) . . ?
Mo12 Mo11 I13 121.74(2) . . ?
Mo13 Mo11 I13 61.700(16) . . ?
Mo12 Mo11 I13 61.555(16) 2_565 . ?
Mo13 Mo11 I13 121.32(2) 2_565 . ?
I12 Mo11 I13 89.531(18) 2_565 . ?
I11 Mo11 I13 176.45(2) . . ?
O11 Mo11 I14 86.89(11) . . ?
Mo12 Mo11 I14 61.671(16) . . ?
Mo13 Mo11 I14 61.540(16) . . ?
Mo12 Mo11 I14 121.40(2) 2_565 . ?
Mo13 Mo11 I14 121.54(2) 2_565 . ?
I12 Mo11 I14 176.66(2) 2_565 . ?
I11 Mo11 I14 90.087(18) . . ?
I13 Mo11 I14 90.243(17) . . ?
O12 Mo12 Mo11 134.41(11) . . ?
O12 Mo12 Mo13 132.76(11) . 2_565 ?
Mo11 Mo12 Mo13 60.405(17) . 2_565 ?
O12 Mo12 Mo13 136.89(11) . . ?
Mo11 Mo12 Mo13 60.135(17) . . ?
Mo13 Mo12 Mo13 90.35(2) 2_565 . ?
O12 Mo12 Mo11 135.16(11) . 2_565 ?
Mo11 Mo12 Mo11 90.36(2) . 2_565 ?
Mo13 Mo12 Mo11 60.023(17) 2_565 2_565 ?
Mo13 Mo12 Mo11 60.249(17) . 2_565 ?
O12 Mo12 I12 89.94(11) . . ?
Mo11 Mo12 I12 121.55(2) . . ?
Mo13 Mo12 I12 121.35(2) 2_565 . ?
Mo13 Mo12 I12 61.428(16) . . ?
Mo11 Mo12 I12 61.341(16) 2_565 . ?
O12 Mo12 I11 86.46(11) . . ?
Mo11 Mo12 I11 61.472(16) . . ?
Mo13 Mo12 I11 61.490(16) 2_565 . ?
Mo13 Mo12 I11 121.60(2) . . ?
Mo11 Mo12 I11 121.50(2) 2_565 . ?
I12 Mo12 I11 176.39(2) . . ?
O12 Mo12 I13 86.85(11) . 2_565 ?
Mo11 Mo12 I13 122.02(2) . 2_565 ?
Mo13 Mo12 I13 61.625(16) 2_565 2_565 ?
Mo13 Mo12 I13 121.43(2) . 2_565 ?
Mo11 Mo12 I13 61.207(16) 2_565 2_565 ?
I12 Mo12 I13 89.386(16) . 2_565 ?
I11 Mo12 I13 90.333(16) . 2_565 ?
O12 Mo12 I14 89.16(11) . . ?
Mo11 Mo12 I14 61.549(15) . . ?
Mo13 Mo12 I14 121.94(2) 2_565 . ?
Mo13 Mo12 I14 61.525(16) . . ?
Mo11 Mo12 I14 121.76(2) 2_565 . ?
I12 Mo12 I14 89.968(16) . . ?
I11 Mo12 I14 90.061(16) . . ?
I13 Mo12 I14 175.96(2) 2_565 . ?
O13 Mo13 Mo12 134.56(12) . 2_565 ?
O13 Mo13 Mo12 135.73(12) . . ?
Mo12 Mo13 Mo12 89.65(2) 2_565 . ?
O13 Mo13 Mo11 133.01(11) . . ?
Mo12 Mo13 Mo11 60.107(17) 2_565 . ?
Mo12 Mo13 Mo11 59.821(17) . . ?
O13 Mo13 Mo11 136.98(11) . 2_565 ?
Mo12 Mo13 Mo11 59.718(17) 2_565 2_565 ?
Mo12 Mo13 Mo11 59.963(17) . 2_565 ?
Mo11 Mo13 Mo11 90.010(19) . 2_565 ?
O13 Mo13 I12 90.39(12) . . ?
Mo12 Mo13 I12 120.92(2) 2_565 . ?
Mo12 Mo13 I12 61.303(16) . . ?
Mo11 Mo13 I12 121.11(2) . . ?
Mo11 Mo13 I12 61.207(16) 2_565 . ?
O13 Mo13 I11 89.41(12) . 2_565 ?
Mo12 Mo13 I11 61.311(16) 2_565 2_565 ?
Mo12 Mo13 I11 121.15(2) . 2_565 ?
Mo11 Mo13 I11 121.41(2) . 2_565 ?
Mo11 Mo13 I11 61.193(16) 2_565 2_565 ?
I12 Mo13 I11 89.852(17) . 2_565 ?
O13 Mo13 I13 86.77(12) . . ?
Mo12 Mo13 I13 61.442(16) 2_565 . ?
Mo12 Mo13 I13 120.98(2) . . ?
Mo11 Mo13 I13 61.169(16) . . ?
Mo11 Mo13 I13 121.15(2) 2_565 . ?
I12 Mo13 I13 177.16(2) . . ?
I11 Mo13 I13 90.136(18) 2_565 . ?
O13 Mo13 I14 87.17(12) . . ?
Mo12 Mo13 I14 121.57(2) 2_565 . ?
Mo12 Mo13 I14 61.575(16) . . ?
Mo11 Mo13 I14 61.468(16) . . ?
Mo11 Mo13 I14 121.52(2) 2_565 . ?
I12 Mo13 I14 89.927(18) . . ?
I11 Mo13 I14 176.58(2) 2_565 . ?
I13 Mo13 I14 89.915(17) . . ?
O21 Mo21 Mo23 133.76(10) . 2_656 ?
O21 Mo21 Mo23 136.64(10) . . ?
Mo23 Mo21 Mo23 89.58(2) 2_656 . ?
O21 Mo21 Mo22 136.01(11) . 2_656 ?
Mo23 Mo21 Mo22 59.770(17) 2_656 2_656 ?
Mo23 Mo21 Mo22 59.947(18) . 2_656 ?
O21 Mo21 Mo22 134.04(11) . . ?
Mo23 Mo21 Mo22 59.956(18) 2_656 . ?
Mo23 Mo21 Mo22 59.746(17) . . ?
Mo22 Mo21 Mo22 89.91(2) 2_656 . ?
O21 Mo21 I21 86.73(10) . . ?
Mo23 Mo21 I21 61.334(16) 2_656 . ?
Mo23 Mo21 I21 121.22(2) . . ?
Mo22 Mo21 I21 121.09(2) 2_656 . ?
Mo22 Mo21 I21 61.473(16) . . ?
O21 Mo21 I24 88.79(11) . . ?
Mo23 Mo21 I24 121.32(2) 2_656 . ?
Mo23 Mo21 I24 61.201(16) . . ?
Mo22 Mo21 I24 121.13(2) 2_656 . ?
Mo22 Mo21 I24 61.370(16) . . ?
I21 Mo21 I24 90.396(17) . . ?
O21 Mo21 I23 89.86(10) . . ?
Mo23 Mo21 I23 121.37(2) 2_656 . ?
Mo23 Mo21 I23 61.664(16) . . ?
Mo22 Mo21 I23 61.611(16) 2_656 . ?
Mo22 Mo21 I23 121.39(2) . . ?
I21 Mo21 I23 176.58(2) . . ?
I24 Mo21 I23 89.661(17) . . ?
O21 Mo21 I22 87.75(11) . 2_656 ?
Mo23 Mo21 I22 61.713(16) 2_656 2_656 ?
Mo23 Mo21 I22 121.46(2) . 2_656 ?
Mo22 Mo21 I22 61.519(16) 2_656 2_656 ?
Mo22 Mo21 I22 121.66(2) . 2_656 ?
I21 Mo21 I22 89.837(17) . 2_656 ?
I24 Mo21 I22 176.51(2) . 2_656 ?
I23 Mo21 I22 89.900(17) . 2_656 ?
O22 Mo22 Mo23 134.74(11) . . ?
O22 Mo22 Mo23 135.56(11) . 2_656 ?
Mo23 Mo22 Mo23 89.667(19) . 2_656 ?
O22 Mo22 Mo21 136.27(13) . 2_656 ?
Mo23 Mo22 Mo21 59.965(17) . 2_656 ?
Mo23 Mo22 Mo21 59.901(18) 2_656 2_656 ?
O22 Mo22 Mo21 133.64(13) . . ?
Mo23 Mo22 Mo21 59.989(17) . . ?
Mo23 Mo22 Mo21 59.860(17) 2_656 . ?
Mo21 Mo22 Mo21 90.09(2) 2_656 . ?
O22 Mo22 I24 87.32(12) . . ?
Mo23 Mo22 I24 61.244(16) . . ?
Mo23 Mo22 I24 121.13(2) 2_656 . ?
Mo21 Mo22 I24 121.20(2) 2_656 . ?
Mo21 Mo22 I24 61.276(16) . . ?
O22 Mo22 I21 87.93(12) . . ?
Mo23 Mo22 I21 121.15(2) . . ?
Mo23 Mo22 I21 61.195(16) 2_656 . ?
Mo21 Mo22 I21 121.08(2) 2_656 . ?
Mo21 Mo22 I21 61.163(16) . . ?
I24 Mo22 I21 90.174(18) . . ?
O22 Mo22 I22 88.86(12) . . ?
Mo23 Mo22 I22 61.705(16) . . ?
Mo23 Mo22 I22 121.21(2) 2_656 . ?
Mo21 Mo22 I22 61.323(16) 2_656 . ?
Mo21 Mo22 I22 121.68(2) . . ?
I24 Mo22 I22 90.128(17) . . ?
I21 Mo22 I22 176.76(2) . . ?
O22 Mo22 I23 89.56(12) . 2_656 ?
Mo23 Mo22 I23 121.20(2) . 2_656 ?
Mo23 Mo22 I23 61.520(16) 2_656 2_656 ?
Mo21 Mo22 I23 61.248(16) 2_656 2_656 ?
Mo21 Mo22 I23 121.37(2) . 2_656 ?
I24 Mo22 I23 176.88(2) . 2_656 ?
I21 Mo22 I23 89.924(17) . 2_656 ?
I22 Mo22 I23 89.598(18) . 2_656 ?
O23 Mo23 Mo22 135.29(12) . . ?
O23 Mo23 Mo21 135.50(12) . 2_656 ?
Mo22 Mo23 Mo21 60.266(17) . 2_656 ?
O23 Mo23 Mo21 134.08(12) . . ?
Mo22 Mo23 Mo21 60.265(17) . . ?
Mo21 Mo23 Mo21 90.42(2) 2_656 . ?
O23 Mo23 Mo22 134.36(12) . 2_656 ?
Mo22 Mo23 Mo22 90.333(19) . 2_656 ?
Mo21 Mo23 Mo22 60.183(18) 2_656 2_656 ?
Mo21 Mo23 Mo22 60.153(18) . 2_656 ?
O23 Mo23 I24 87.80(12) . . ?
Mo22 Mo23 I24 61.639(16) . . ?
Mo21 Mo23 I24 121.89(2) 2_656 . ?
Mo21 Mo23 I24 61.501(16) . . ?
Mo22 Mo23 I24 121.64(2) 2_656 . ?
O23 Mo23 I21 88.21(12) . 2_656 ?
Mo22 Mo23 I21 121.65(2) . 2_656 ?
Mo21 Mo23 I21 61.395(16) 2_656 2_656 ?
Mo21 Mo23 I21 121.71(2) . 2_656 ?
Mo22 Mo23 I21 61.567(17) 2_656 2_656 ?
I24 Mo23 I21 176.01(2) . 2_656 ?
O23 Mo23 I23 87.22(12) . . ?
Mo22 Mo23 I23 121.59(2) . . ?
Mo21 Mo23 I23 121.73(2) 2_656 . ?
Mo21 Mo23 I23 61.341(16) . . ?
Mo22 Mo23 I23 61.562(16) 2_656 . ?
I24 Mo23 I23 89.648(18) . . ?
I21 Mo23 I23 90.149(18) 2_656 . ?
O23 Mo23 I22 88.95(12) . . ?
Mo22 Mo23 I22 61.549(16) . . ?
Mo21 Mo23 I22 61.362(16) 2_656 . ?
Mo21 Mo23 I22 121.80(2) . . ?
Mo22 Mo23 I22 121.53(2) 2_656 . ?
I24 Mo23 I22 90.258(17) . . ?
I21 Mo23 I22 89.680(18) 2_656 . ?
I23 Mo23 I22 176.17(2) . . ?
O13N N1N O12N 122.1(5) . . ?
O13N N1N O11N 118.9(5) . . ?
O12N N1N O11N 119.0(5) . . ?
O23N N2N O21N 119.3(5) . . ?
O23N N2N O22N 121.6(5) . . ?
O21N N2N O22N 119.1(5) . . ?
O33N N3N O32N 121.5(6) . . ?
O33N N3N O31N 121.7(5) . . ?
O32N N3N O31N 116.8(5) . . ?
O45N N4N O44N 132.0(12) . . ?
O43N N4N O41N 123.0(7) . . ?
O43N N4N O42N 119.1(7) . . ?
O41N N4N O42N 117.8(7) . . ?
O45N N4N O46N 115.2(11) . . ?
O44N N4N O46N 112.0(11) . . ?
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
I11 Mo12 2.7668(6) . ?
I11 Mo11 2.7688(6) . ?
I11 Mo13 2.7716(6) 2_565 ?
I12 Mo12 2.7662(6) . ?
I12 Mo11 2.7683(6) 2_565 ?
I12 Mo13 2.7695(6) . ?
I13 Mo11 2.7695(6) . ?
I13 Mo12 2.7787(6) 2_565 ?
I13 Mo13 2.7835(6) . ?
I14 Mo11 2.7818(6) . ?
I14 Mo13 2.7837(6) . ?
I14 Mo12 2.7850(5) . ?
I21 Mo23 2.7644(6) 2_656 ?
I21 Mo21 2.7661(6) . ?
I21 Mo22 2.7743(6) . ?
I22 Mo21 2.7760(6) 2_656 ?
I22 Mo22 2.7811(6) . ?
I22 Mo23 2.7852(6) . ?
I23 Mo21 2.7746(6) . ?
I23 Mo23 2.7831(6) . ?
I23 Mo22 2.7842(6) 2_656 ?
I24 Mo23 2.7614(6) . ?
I24 Mo21 2.7694(6) . ?
I24 Mo22 2.7718(6) . ?
Mo11 O11 2.187(4) . ?
Mo11 Mo12 2.6469(7) . ?
Mo11 Mo13 2.6553(6) . ?
Mo11 Mo12 2.6575(6) 2_565 ?
Mo11 Mo13 2.6652(6) 2_565 ?
Mo11 I12 2.7683(6) 2_565 ?
Mo12 O12 2.150(4) . ?
Mo12 Mo13 2.6512(6) 2_565 ?
Mo12 Mo13 2.6529(7) . ?
Mo12 Mo11 2.6576(6) 2_565 ?
Mo12 I13 2.7787(6) 2_565 ?
Mo13 O13 2.176(4) . ?
Mo13 Mo12 2.6512(6) 2_565 ?
Mo13 Mo11 2.6652(6) 2_565 ?
Mo13 I11 2.7716(6) 2_565 ?
Mo21 O21 2.191(4) . ?
Mo21 Mo23 2.6504(7) 2_656 ?
Mo21 Mo23 2.6517(7) . ?
Mo21 Mo22 2.6585(7) 2_656 ?
Mo21 Mo22 2.6591(7) . ?
Mo21 I22 2.7760(6) 2_656 ?
Mo22 O22 2.176(4) . ?
Mo22 Mo23 2.6452(6) . ?
Mo22 Mo23 2.6530(6) 2_656 ?
Mo22 Mo21 2.6585(7) 2_656 ?
Mo22 I23 2.7841(6) 2_656 ?
Mo23 O23 2.155(4) . ?
Mo23 Mo21 2.6504(7) 2_656 ?
Mo23 Mo22 2.6530(6) 2_656 ?
Mo23 I21 2.7645(6) 2_656 ?
O11N N1N 1.282(7) . ?
O12N N1N 1.251(7) . ?
O13N N1N 1.234(7) . ?
O21N N2N 1.256(7) . ?
O22N N2N 1.258(6) . ?
O23N N2N 1.238(7) . ?
O31N N3N 1.263(7) . ?
O32N N3N 1.244(6) . ?
O33N N3N 1.225(6) . ?
O41N N4N 1.254(10) . ?
O42N N4N 1.288(9) . ?
O46N N4N 1.336(13) . ?
O44N N4N 1.245(13) . ?
O45N N4N 1.171(13) . ?
O43N N4N 1.240(5) . ?
