# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_juc1406
_database_code_depnum_ccdc_archive 'CCDC 2363821'
loop_
_audit_author_name
_audit_author_address
'Ivanov Anton A.'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2024-06-19 deposited with the CCDC.	2024-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'H12 I8 Mo6 O6, 4(N O3), 2(H2 O)'
_chemical_formula_sum            'H16 I8 Mo6 N4 O20'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         1983.01

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5953(2)
_cell_length_b                   10.7947(2)
_cell_length_c                   15.9552(3)
_cell_angle_alpha                90.1550(10)
_cell_angle_beta                 90.6780(10)
_cell_angle_gamma                117.1390(10)
_cell_volume                     1623.75(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8741
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      27.60
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.056
_exptl_crystal_F_000             1760
_exptl_transmission_factor_min   0.447
_exptl_transmission_factor_max   0.746
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    9.925
_shelx_estimated_absorpt_T_min   0.199
_shelx_estimated_absorpt_T_max   0.300


_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?


_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Nonius X8Apex CCD area-detector'
_diffrn_measurement_method       'φ scans'
_diffrn_detector_area_resol_mean 25
_diffrn_reflns_number            13976
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.276
_diffrn_reflns_theta_max         27.604
_diffrn_reflns_theta_full        25.250
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             7429
_reflns_number_gt                6774
_reflns_threshold_expression     >2σ(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0242P)²+2.7418P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7429
_refine_ls_number_parameters     353
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0836
_refine_ls_wR_factor_gt          0.0817
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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) . ?

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) . . ?

_refine_diff_density_max         1.448
_refine_diff_density_min         -1.745
_refine_diff_density_rms         0.291



_symmetry_space_group_name_Hall  ?
_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         0
_diffrn_standards_decay_%        0

_symmetry_cell_setting           ?
_symmetry_space_group_name_h-m   ?
_symmetry_int_tables_number      ?
_chemical_absolute_configuration ?

# start Validation Reply Form
_vrf_PLAT306_juc1406             
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O1W Check 
RESPONSE: These isolated O atoms belong to solvate water molecules with 
unlocalized H atoms.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: H2O'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_juc1538k
_database_code_depnum_ccdc_archive 'CCDC 2363823'
loop_
_audit_author_name
_audit_author_address
'Ivanov Anton A.'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2024-06-19 deposited with the CCDC.	2024-09-05 downloaded from the CCDC.
;
_audit_creation_date             2024-06-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I8 Mo6 O6 H6, 13(H2 O), 2(K)'
_chemical_formula_sum            'H32 I8 K2 Mo6 O19'
_chemical_formula_weight         2005.29
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
O O 0.0106 0.0060 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6328(4)
_cell_length_b                   11.7341(5)
_cell_length_c                   15.9020(7)
_cell_angle_alpha                88.590(2)
_cell_angle_beta                 86.932(2)
_cell_angle_gamma                88.658(2)
_cell_volume                     1793.88(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    220.00
_cell_measurement_theta_max      31.53
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.770
_shelx_estimated_absorpt_T_min   0.565
_exptl_absorpt_coefficient_mu    9.207
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1054 before and 0.0500 after correction.
The Ratio of minimum to maximum transmission is 0.7238.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    3.712
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1796
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            40283
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.547
_diffrn_reflns_theta_min         2.135
_diffrn_ambient_temperature      220.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10068
_reflns_number_total             11877
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.546
_refine_diff_density_min         -2.540
_refine_diff_density_rms         0.208
_refine_ls_extinction_coef       0.00031(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         11877
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0279
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0280P)²+4.0854P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0681
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
I1 I 0.08134(3) 0.27776(2) 0.03262(2) 0.01813(6) Uani 1 1 d . . . . .
I2 I -0.02248(3) 0.05081(2) 0.21042(2) 0.01851(6) Uani 1 1 d . . . . .
I3 I 0.23688(3) -0.17373(2) 0.09961(2) 0.01798(6) Uani 1 1 d . . . . .
I4 I 0.43294(3) 0.71549(2) 0.48844(2) 0.02010(6) Uani 1 1 d . . . . .
I5 I 0.53400(3) 1.11641(2) 0.30032(2) 0.01876(6) Uani 1 1 d . . . . .
I6 I 0.23180(3) 1.13362(2) 0.61060(2) 0.01935(6) Uani 1 1 d . . . . .
I7 I 0.19508(3) 0.96657(2) 0.40008(2) 0.02025(6) Uani 1 1 d . . . . .
I8 I 0.33080(2) 0.05269(2) -0.08174(2) 0.01832(6) Uani 1 1 d . . . . .
Mo1 Mo 0.14687(3) 0.04919(3) 0.06181(2) 0.01225(6) Uani 1 1 d . . . . .
Mo2 Mo -0.12094(3) 0.10869(3) 0.05352(2) 0.01205(6) Uani 1 1 d . . . . .
Mo3 Mo 0.04584(3) 0.10935(3) -0.08590(2) 0.01238(6) Uani 1 1 d . . . . .
Mo4 Mo 0.34038(3) 0.92854(3) 0.54693(2) 0.01358(6) Uani 1 1 d . . . . .
Mo5 Mo 0.48317(3) 0.92043(3) 0.39946(2) 0.01370(6) Uani 1 1 d . . . . .
Mo6 Mo 0.38751(3) 1.11910(3) 0.45771(2) 0.01364(6) Uani 1 1 d . . . . .
K1 K 0.3329(3) 0.48065(16) 0.13702(16) 0.1058(10) Uani 1 1 d . . . . .
K2 K 0.02886(18) 0.44599(15) 0.29859(13) 0.0701(5) Uani 1 1 d . . . . .
O1 O 0.3066(3) 0.1121(3) 0.1311(2) 0.0225(6) Uani 1 1 d . . . . .
O1W O -0.0205(4) 0.3066(4) 0.4862(3) 0.0468(10) Uani 1 1 d . . . . .
O2W O -0.1967(5) 0.3164(3) 0.2739(3) 0.0428(9) Uani 1 1 d . . . . .
O2 O -0.2513(3) 0.2348(3) 0.1081(2) 0.0214(6) Uani 1 1 d . . . . .
O3W O 0.3342(8) 0.4668(4) 0.3896(4) 0.101(2) Uani 1 1 d . . . . .
O3 O 0.0887(3) 0.2364(2) -0.17815(19) 0.0219(6) Uani 1 1 d . . . . .
O4W O 0.2330(4) 0.2939(3) 0.2392(2) 0.0405(9) Uani 1 1 d . . . . .
O4 O 0.1643(3) 0.8430(3) 0.59683(19) 0.0223(6) Uani 1 1 d . . . . .
O5W O 0.0146(6) 0.5460(4) 0.1400(4) 0.0672(15) Uani 1 1 d . . . . .
O5 O 0.4623(3) 0.8281(3) 0.28910(19) 0.0239(6) Uani 1 1 d . . . . .
O6 O 0.2643(3) 1.2512(3) 0.4087(2) 0.0223(6) Uani 1 1 d . . . . .
O6W O 0.0411(4) 0.6891(4) 0.3287(3) 0.0517(11) Uani 1 1 d . . . . .
O7W O 0.3708(7) 0.5053(5) 0.6732(4) 0.093(2) Uani 1 1 d . . . . .
O8W O -0.1759(7) 0.5161(5) 0.4471(5) 0.100(2) Uani 1 1 d . . . . .
O9W O 0.4775(3) 0.2837(3) 0.0741(2) 0.0342(8) Uani 1 1 d . . . . .
O10W O 0.5550(4) 0.5978(3) 0.0755(3) 0.0423(9) Uani 1 1 d . . . . .
O11W O 0.3091(4) 0.6352(3) 0.2714(3) 0.0389(9) Uani 1 1 d . . . . .
O12W O 0.6535(4) 0.6805(3) 0.2215(2) 0.0334(8) Uani 1 1 d . . . . .
O13W O -0.2209(5) 0.4513(4) 0.0371(4) 0.0602(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
I1 Mo1 2.7745(4) . ?
I1 Mo2 2.8147(4) . ?
I1 Mo3 2.8033(4) . ?
I2 Mo1 2.7991(4) . ?
I2 Mo2 2.7796(4) . ?
I2 Mo3 2.7846(4) 2 ?
I3 Mo1 2.7978(4) . ?
I3 Mo2 2.8140(4) 2 ?
I3 Mo3 2.8274(4) 2 ?
I4 Mo4 2.7985(4) . ?
I4 Mo5 2.7988(4) . ?
I4 Mo6 2.8087(4) 2_676 ?
I5 Mo4 2.8044(4) 2_676 ?
I5 Mo5 2.7938(4) . ?
I5 Mo6 2.8071(4) . ?
I6 Mo4 2.7926(4) . ?
I6 Mo5 2.8006(4) 2_676 ?
I6 Mo6 2.7943(4) . ?
I7 Mo4 2.8073(4) . ?
I7 Mo5 2.8145(4) . ?
I7 Mo6 2.8102(4) . ?
I8 Mo1 2.8137(4) . ?
I8 Mo2 2.8132(4) 2 ?
I8 Mo3 2.8130(4) . ?
Mo1 Mo2 2.6660(4) . ?
Mo1 Mo2 2.6637(5) 2 ?
Mo1 Mo3 2.6634(4) . ?
Mo1 Mo3 2.6654(4) 2 ?
Mo1 O1 2.098(3) . ?
Mo2 Mo3 2.6673(5) . ?
Mo2 Mo3 2.6875(5) 2 ?
Mo2 O2 2.093(3) . ?
Mo3 O3 2.098(3) . ?
Mo4 Mo5 2.6696(5) 2_676 ?
Mo4 Mo5 2.6570(5) . ?
Mo4 Mo6 2.6648(5) 2_676 ?
Mo4 Mo6 2.6536(5) . ?
Mo4 O4 2.100(3) . ?
Mo5 Mo6 2.6563(5) . ?
Mo5 Mo6 2.6738(5) 2_676 ?
Mo5 O5 2.106(3) . ?
Mo6 O6 2.091(3) . ?
K1 K2 3.814(3) . ?
K1 O4W 2.850(4) . ?
K1 O5W 3.141(6) . ?
K1 O9W 2.845(4) . ?
K1 O10W 2.696(5) . ?
K1 O11W 2.833(4) . ?
K1 O13W 3.104(6) 2_565 ?
K2 O1W 3.384(5) . ?
K2 O2W 2.732(4) . ?
K2 O3W 3.364(7) . ?
K2 O4W 2.768(4) . ?
K2 O5W 2.764(6) . ?
K2 O6W 2.910(5) . ?
K2 O8W 3.109(8) . ?

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
Mo1 I1 Mo2 56.972(10) . . ?
Mo1 I1 Mo3 57.043(11) . . ?
Mo3 I1 Mo2 56.690(10) . . ?
Mo2 I2 Mo1 57.094(11) . . ?
Mo2 I2 Mo3 57.764(11) . 2 ?
Mo3 I2 Mo1 57.025(10) 2 . ?
Mo1 I3 Mo2 56.675(10) . 2 ?
Mo1 I3 Mo3 56.565(10) . 2 ?
Mo2 I3 Mo3 56.433(10) 2 2 ?
Mo4 I4 Mo5 56.679(11) . . ?
Mo4 I4 Mo6 56.750(11) . 2_676 ?
Mo5 I4 Mo6 56.957(11) . 2_676 ?
Mo4 I5 Mo6 56.703(11) 2_676 . ?
Mo5 I5 Mo4 56.962(10) . 2_676 ?
Mo5 I5 Mo6 56.622(11) . . ?
Mo4 I6 Mo5 57.018(11) . 2_676 ?
Mo4 I6 Mo6 56.714(11) . . ?
Mo6 I6 Mo5 57.098(11) . 2_676 ?
Mo4 I7 Mo5 56.410(11) . . ?
Mo4 I7 Mo6 56.378(11) . . ?
Mo6 I7 Mo5 56.362(11) . . ?
Mo2 I8 Mo1 56.509(10) 2 . ?
Mo3 I8 Mo1 56.504(10) . . ?
Mo3 I8 Mo2 57.067(10) . 2 ?
I1 Mo1 I2 90.018(12) . . ?
I1 Mo1 I3 174.078(14) . . ?
I1 Mo1 I8 89.678(12) . . ?
I2 Mo1 I8 176.381(14) . . ?
I3 Mo1 I2 90.278(12) . . ?
I3 Mo1 I8 89.654(12) . . ?
Mo2 Mo1 I1 62.273(11) . . ?
Mo2 Mo1 I1 122.581(15) 2 . ?
Mo2 Mo1 I2 61.085(11) . . ?
Mo2 Mo1 I2 121.277(14) 2 . ?
Mo2 Mo1 I3 61.971(11) 2 . ?
Mo2 Mo1 I3 122.797(14) . . ?
Mo2 Mo1 I8 61.736(11) 2 . ?
Mo2 Mo1 I8 121.784(14) . . ?
Mo2 Mo1 Mo2 90.561(13) 2 . ?
Mo2 Mo1 Mo3 60.068(12) 2 2 ?
Mo3 Mo1 I1 62.023(11) . . ?
Mo3 Mo1 I1 122.791(15) 2 . ?
Mo3 Mo1 I2 61.215(11) 2 . ?
Mo3 Mo1 I2 121.141(14) . . ?
Mo3 Mo1 I3 122.529(14) . . ?
Mo3 Mo1 I3 62.278(11) 2 . ?
Mo3 Mo1 I8 121.789(15) 2 . ?
Mo3 Mo1 I8 61.734(11) . . ?
Mo3 Mo1 Mo2 60.065(12) . . ?
Mo3 Mo1 Mo2 60.595(12) . 2 ?
Mo3 Mo1 Mo2 60.543(12) 2 . ?
Mo3 Mo1 Mo3 90.542(13) . 2 ?
O1 Mo1 I1 84.36(9) . . ?
O1 Mo1 I2 87.83(9) . . ?
O1 Mo1 I3 89.74(9) . . ?
O1 Mo1 I8 88.55(9) . . ?
O1 Mo1 Mo2 132.32(9) . . ?
O1 Mo1 Mo2 137.09(9) . 2 ?
O1 Mo1 Mo3 133.28(9) . . ?
O1 Mo1 Mo3 136.08(9) . 2 ?
I2 Mo2 I1 89.594(12) . . ?
I2 Mo2 I3 176.091(15) . 2 ?
I2 Mo2 I8 89.211(12) . 2 ?
I3 Mo2 I1 91.660(12) 2 . ?
I8 Mo2 I1 176.693(15) 2 . ?
I8 Mo2 I3 89.336(12) 2 2 ?
Mo1 Mo2 I1 121.435(14) 2 . ?
Mo1 Mo2 I1 60.755(11) . . ?
Mo1 Mo2 I2 61.821(11) . . ?
Mo1 Mo2 I2 120.894(15) 2 . ?
Mo1 Mo2 I3 121.956(14) . 2 ?
Mo1 Mo2 I3 61.353(11) 2 2 ?
Mo1 Mo2 I8 121.168(14) . 2 ?
Mo1 Mo2 I8 61.756(11) 2 2 ?
Mo1 Mo2 Mo1 89.440(13) 2 . ?
Mo1 Mo2 Mo3 59.719(11) . 2 ?
Mo1 Mo2 Mo3 59.997(12) 2 . ?
Mo1 Mo2 Mo3 59.698(12) 2 2 ?
Mo1 Mo2 Mo3 59.920(12) . . ?
Mo3 Mo2 I1 120.450(14) 2 . ?
Mo3 Mo2 I1 61.439(11) . . ?
Mo3 Mo2 I2 61.213(11) 2 . ?
Mo3 Mo2 I2 121.732(14) . . ?
Mo3 Mo2 I3 62.036(11) . 2 ?
Mo3 Mo2 I3 121.015(14) 2 2 ?
Mo3 Mo2 I8 61.463(11) 2 2 ?
Mo3 Mo2 I8 121.738(14) . 2 ?
Mo3 Mo2 Mo3 89.981(14) . 2 ?
O2 Mo2 I1 86.56(8) . . ?
O2 Mo2 I2 90.26(9) . . ?
O2 Mo2 I3 86.12(9) . 2 ?
O2 Mo2 I8 90.37(8) . 2 ?
O2 Mo2 Mo1 135.04(8) . . ?
O2 Mo2 Mo1 135.38(8) . 2 ?
O2 Mo2 Mo3 138.09(9) . 2 ?
O2 Mo2 Mo3 131.93(9) . . ?
I1 Mo3 I3 91.618(12) . 2 ?
I1 Mo3 I8 89.113(12) . . ?
I2 Mo3 I1 176.408(14) 2 . ?
I2 Mo3 I3 89.964(12) 2 2 ?
I2 Mo3 I8 89.114(12) 2 . ?
I8 Mo3 I3 176.450(14) . 2 ?
Mo1 Mo3 I1 60.935(11) . . ?
Mo1 Mo3 I1 121.804(15) 2 . ?
Mo1 Mo3 I2 120.714(15) . 2 ?
Mo1 Mo3 I2 61.759(11) 2 2 ?
Mo1 Mo3 I3 61.155(11) 2 2 ?
Mo1 Mo3 I3 121.545(14) . 2 ?
Mo1 Mo3 I8 121.198(15) 2 . ?
Mo1 Mo3 I8 61.762(11) . . ?
Mo1 Mo3 Mo1 89.459(13) . 2 ?
Mo1 Mo3 Mo2 60.015(12) . . ?
Mo1 Mo3 Mo2 59.741(12) 2 2 ?
Mo1 Mo3 Mo2 59.708(12) . 2 ?
Mo1 Mo3 Mo2 59.935(12) 2 . ?
Mo2 Mo3 I1 120.608(14) 2 . ?
Mo2 Mo3 I1 61.870(11) . . ?
Mo2 Mo3 I2 61.023(11) 2 2 ?
Mo2 Mo3 I2 121.688(14) . 2 ?
Mo2 Mo3 I3 61.530(11) . 2 ?
Mo2 Mo3 I3 120.874(14) 2 2 ?
Mo2 Mo3 I8 61.471(11) 2 . ?
Mo2 Mo3 I8 121.761(14) . . ?
Mo2 Mo3 Mo2 90.019(14) . 2 ?
O3 Mo3 I1 86.43(9) . . ?
O3 Mo3 I2 90.46(9) . 2 ?
O3 Mo3 I3 86.06(8) . 2 ?
O3 Mo3 I8 90.52(8) . . ?
O3 Mo3 Mo1 135.45(9) . . ?
O3 Mo3 Mo1 134.93(9) . 2 ?
O3 Mo3 Mo2 131.76(9) . . ?
O3 Mo3 Mo2 138.22(9) . 2 ?
I4 Mo4 I5 90.182(12) . 2_676 ?
I4 Mo4 I7 90.065(13) . . ?
I5 Mo4 I7 175.444(15) 2_676 . ?
I6 Mo4 I4 175.989(15) . . ?
I6 Mo4 I5 89.520(12) . 2_676 ?
I6 Mo4 I7 89.916(12) . . ?
Mo5 Mo4 I4 121.533(15) 2_676 . ?
Mo5 Mo4 I4 61.666(11) . . ?
Mo5 Mo4 I5 61.319(11) 2_676 2_676 ?
Mo5 Mo4 I5 122.008(15) . 2_676 ?
Mo5 Mo4 I6 121.688(15) . . ?
Mo5 Mo4 I6 61.641(11) 2_676 . ?
Mo5 Mo4 I7 122.149(15) 2_676 . ?
Mo5 Mo4 I7 61.933(12) . . ?
Mo5 Mo4 Mo5 90.254(14) . 2_676 ?
Mo5 Mo4 Mo6 60.322(12) . 2_676 ?
Mo6 Mo4 I4 61.819(11) 2_676 . ?
Mo6 Mo4 I4 121.681(15) . . ?
Mo6 Mo4 I5 121.600(15) . 2_676 ?
Mo6 Mo4 I5 61.700(11) 2_676 2_676 ?
Mo6 Mo4 I6 61.675(12) . . ?
Mo6 Mo4 I6 121.358(14) 2_676 . ?
Mo6 Mo4 I7 122.242(15) 2_676 . ?
Mo6 Mo4 I7 61.867(12) . . ?
Mo6 Mo4 Mo5 60.304(12) . 2_676 ?
Mo6 Mo4 Mo5 60.026(12) . . ?
Mo6 Mo4 Mo5 59.730(12) 2_676 2_676 ?
Mo6 Mo4 Mo6 90.077(14) . 2_676 ?
O4 Mo4 I4 85.78(9) . . ?
O4 Mo4 I5 88.47(8) . 2_676 ?
O4 Mo4 I6 90.22(9) . . ?
O4 Mo4 I7 87.01(8) . . ?
O4 Mo4 Mo5 132.92(8) . . ?
O4 Mo4 Mo5 136.80(8) . 2_676 ?
O4 Mo4 Mo6 133.81(9) . 2_676 ?
O4 Mo4 Mo6 136.05(9) . . ?
I4 Mo5 I6 89.836(12) . 2_676 ?
I4 Mo5 I7 89.911(12) . . ?
I5 Mo5 I4 176.012(15) . . ?
I5 Mo5 I6 89.571(12) . 2_676 ?
I5 Mo5 I7 90.425(12) . . ?
I6 Mo5 I7 176.285(15) 2_676 . ?
Mo4 Mo5 I4 61.654(11) . . ?
Mo4 Mo5 I4 121.246(15) 2_676 . ?
Mo4 Mo5 I5 121.858(15) . . ?
Mo4 Mo5 I5 61.718(11) 2_676 . ?
Mo4 Mo5 I6 121.304(15) . 2_676 ?
Mo4 Mo5 I6 61.340(11) 2_676 2_676 ?
Mo4 Mo5 I7 61.658(12) . . ?
Mo4 Mo5 I7 121.774(15) 2_676 . ?
Mo4 Mo5 Mo4 89.746(14) . 2_676 ?
Mo4 Mo5 Mo6 59.983(12) . 2_676 ?
Mo4 Mo5 Mo6 59.550(12) 2_676 2_676 ?
Mo6 Mo5 I4 61.709(11) 2_676 . ?
Mo6 Mo5 I4 121.566(15) . . ?
Mo6 Mo5 I5 121.246(14) 2_676 . ?
Mo6 Mo5 I5 61.942(12) . . ?
Mo6 Mo5 I6 121.372(14) . 2_676 ?
Mo6 Mo5 I6 61.334(11) 2_676 2_676 ?
Mo6 Mo5 I7 61.737(11) . . ?
Mo6 Mo5 I7 121.628(15) 2_676 . ?
Mo6 Mo5 Mo4 59.923(12) . . ?
Mo6 Mo5 Mo4 60.045(12) . 2_676 ?
Mo6 Mo5 Mo6 89.822(14) . 2_676 ?
O5 Mo5 I4 86.71(9) . . ?
O5 Mo5 I5 89.34(9) . . ?
O5 Mo5 I6 88.80(9) . 2_676 ?
O5 Mo5 I7 87.49(9) . . ?
O5 Mo5 Mo4 136.49(9) . 2_676 ?
O5 Mo5 Mo4 133.76(9) . . ?
O5 Mo5 Mo6 134.48(9) . 2_676 ?
O5 Mo5 Mo6 135.67(9) . . ?
I4 Mo6 I7 175.851(15) 2_676 . ?
I5 Mo6 I4 89.915(12) . 2_676 ?
I5 Mo6 I7 90.241(12) . . ?
I6 Mo6 I4 89.760(12) . 2_676 ?
I6 Mo6 I5 176.355(15) . . ?
I6 Mo6 I7 89.822(12) . . ?
Mo4 Mo6 I4 61.431(11) 2_676 2_676 ?
Mo4 Mo6 I4 121.466(15) . 2_676 ?
Mo4 Mo6 I5 121.481(15) . . ?
Mo4 Mo6 I5 61.596(11) 2_676 . ?
Mo4 Mo6 I6 61.611(12) . . ?
Mo4 Mo6 I6 121.251(15) 2_676 . ?
Mo4 Mo6 I7 61.755(11) . . ?
Mo4 Mo6 I7 122.118(15) 2_676 . ?
Mo4 Mo6 Mo4 89.923(14) . 2_676 ?
Mo4 Mo6 Mo5 60.051(13) . . ?
Mo4 Mo6 Mo5 60.146(12) . 2_676 ?
Mo4 Mo6 Mo5 59.694(12) 2_676 2_676 ?
Mo5 Mo6 I4 61.334(11) 2_676 2_676 ?
Mo5 Mo6 I4 121.639(15) . 2_676 ?
Mo5 Mo6 I5 61.436(12) . . ?
Mo5 Mo6 I5 121.277(15) 2_676 . ?
Mo5 Mo6 I6 61.570(12) 2_676 . ?
Mo5 Mo6 I6 121.650(15) . . ?
Mo5 Mo6 I7 121.880(15) 2_676 . ?
Mo5 Mo6 I7 61.901(12) . . ?
Mo5 Mo6 Mo4 60.225(12) . 2_676 ?
Mo5 Mo6 Mo5 90.177(14) . 2_676 ?
O6 Mo6 I4 88.39(9) . 2_676 ?
O6 Mo6 I5 87.22(9) . . ?
O6 Mo6 I6 89.14(9) . . ?
O6 Mo6 I7 87.48(9) . . ?
O6 Mo6 Mo4 134.52(9) . 2_676 ?
O6 Mo6 Mo4 135.55(9) . . ?
O6 Mo6 Mo5 133.97(9) . . ?
O6 Mo6 Mo5 135.84(9) . 2_676 ?
O4W K1 K2 46.36(9) . . ?
O4W K1 O5W 82.00(13) . . ?
O4W K1 O13W 123.95(14) . 2_565 ?
O5W K1 K2 45.57(11) . . ?
O9W K1 K2 119.55(9) . . ?
O9W K1 O4W 74.15(12) . . ?
O9W K1 O5W 130.08(13) . . ?
O9W K1 O13W 93.28(13) . 2_565 ?
O10W K1 K2 150.05(11) . . ?
O10W K1 O4W 147.17(17) . . ?
O10W K1 O5W 130.16(15) . . ?
O10W K1 O9W 85.93(12) . . ?
O10W K1 O11W 87.91(13) . . ?
O10W K1 O13W 82.23(13) . 2_565 ?
O11W K1 K2 62.26(9) . . ?
O11W K1 O4W 93.45(13) . . ?
O11W K1 O5W 78.63(13) . . ?
O11W K1 O9W 144.61(16) . . ?
O11W K1 O13W 120.32(14) . 2_565 ?
O13W K1 K2 109.53(12) 2_565 . ?
O13W K1 O5W 65.06(15) 2_565 . ?
O1W K2 K1 135.32(10) . . ?
O2W K2 K1 123.63(12) . . ?
O2W K2 O1W 77.40(11) . . ?
O2W K2 O3W 147.33(13) . . ?
O2W K2 O4W 97.96(14) . . ?
O2W K2 O5W 91.31(15) . . ?
O2W K2 O6W 129.29(14) . . ?
O2W K2 O8W 77.71(15) . . ?
O3W K2 K1 67.72(14) . . ?
O3W K2 O1W 75.78(14) . . ?
O4W K2 K1 48.16(9) . . ?
O4W K2 O1W 93.96(12) . . ?
O4W K2 O3W 65.88(15) . . ?
O4W K2 O6W 130.46(14) . . ?
O4W K2 O8W 147.17(18) . . ?
O5W K2 K1 54.25(13) . . ?
O5W K2 O1W 168.27(15) . . ?
O5W K2 O3W 115.94(17) . . ?
O5W K2 O4W 90.73(15) . . ?
O5W K2 O6W 76.07(14) . . ?
O5W K2 O8W 121.66(19) . . ?
O6W K2 K1 88.17(10) . . ?
O6W K2 O1W 108.55(13) . . ?
O6W K2 O3W 77.48(13) . . ?
O6W K2 O8W 68.92(14) . . ?
O8W K2 K1 156.34(13) . . ?
O8W K2 O1W 53.23(16) . . ?
O8W K2 O3W 100.3(2) . . ?
K2 O4W K1 85.49(12) . . ?
K2 O5W K1 80.18(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT043_juc1538k            
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      32.25 Check 
RESPONSE: Calculated and reported molecular weights are differ
due to the unclocalized H atoms on solvate water molecules and
on hydroxo ligands.
;
_vrf_PLAT306_juc1538k            
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O1W Check 
RESPONSE: This isolated O atom belongs to solvate water molecule
with unlocalized H atoms
;
_vrf_PLAT971_juc1538k            
;
PROBLEM: Check Calcd Resid. Dens.  2.21Ang From K2              2.63 eA-3  
RESPONSE: The residual density cannot be attributed to disordered
potassium or any solvate molecules. The distances between nearest
atoms and this density are shorter than typical chemical bonds.
This observation is due to the lack of crystal quality. 
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 'layering of acetone on water solution'
_chemical_properties_physical    Air-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_juc1356c
_database_code_depnum_ccdc_archive 'CCDC 2363822'
loop_
_audit_author_name
_audit_author_address
'Ivanov Anton A.'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2024-06-19 deposited with the CCDC.	2024-09-05 downloaded from the CCDC.
;
_audit_creation_date             2023-04-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H42 I8 K2 Mo6 N24'
_chemical_formula_sum            'C36 H42 I8 K2 Mo6 N24'
_chemical_formula_weight         2479.97
_chemical_melting_point          ?
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   17.3571(3)
_cell_length_b                   17.3571(3)
_cell_length_c                   17.8314(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4652.3(2)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    6241
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.856
_shelx_estimated_absorpt_T_min   0.675
_exptl_absorpt_coefficient_mu    5.343
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0769 before and 0.0508 after correction.
The Ratio of minimum to maximum transmission is 0.8105.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.656
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3420
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18111
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.288
_diffrn_reflns_theta_min         2.347
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2115
_reflns_number_total             2572
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.000033(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         2572
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0223
_refine_ls_restrained_S_all      1.088
_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)+(0.0166P)²+7.6749P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0448
_refine_ls_wR_factor_ref         0.0467
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Others
 Sof(K1B)=0.33333*(1-FVAR(2))
 Sof(K1A)=0.33333*FVAR(2)
3.a Aromatic/amide H refined with riding coordinates:
 N1S(H1S), C1S(H1SA), C1(H1), C2S(H2S), C2(H2), C3S(H3S), C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
I1 I 0.53215(2) 0.70014(2) 0.23112(2) 0.02211(7) Uani 1 1 d . . . . .
I2 I 0.333333 0.666667 0.35634(2) 0.02435(9) Uani 1 3 d S T P . .
Mo1 Mo 0.34967(2) 0.58680(2) 0.22759(2) 0.01716(7) Uani 1 1 d . . . . .
K1B K 0.666667 0.333333 0.333333 0.046(9) Uani 0.105(9) 6 d S T P . .
K1A K 0.6451(10) 0.4059(9) 0.3523(4) 0.180(4) Uani 0.3159(15) 1 d . . P . .
N1S N 0.5749(2) 0.5057(2) 0.1814(2) 0.0495(9) Uani 1 1 d . . . . .
H1S H 0.524120 0.495942 0.200660 0.059 Uiso 1 1 calc R U . . .
N1 N 0.36943(17) 0.49445(17) 0.29726(15) 0.0268(6) Uani 1 1 d . . . . .
N2S N 0.6240(3) 0.4714(3) 0.2082(2) 0.0661(12) Uani 1 1 d . . . . .
N2 N 0.4315(2) 0.4701(2) 0.28053(18) 0.0381(7) Uani 1 1 d . . . . .
C1S C 0.6951(3) 0.5035(4) 0.1641(3) 0.0687(16) Uani 1 1 d . . . . .
H1SA H 0.742221 0.491061 0.170018 0.082 Uiso 1 1 calc R U . . .
C1 C 0.4306(3) 0.4188(3) 0.3368(3) 0.0528(12) Uani 1 1 d . . . . .
H1 H 0.467590 0.393037 0.339503 0.063 Uiso 1 1 calc R U . . .
C2S C 0.6920(3) 0.5578(3) 0.1082(3) 0.0583(13) Uani 1 1 d . . . . .
H2S H 0.734227 0.588467 0.069681 0.070 Uiso 1 1 calc R U . . .
C2 C 0.3689(3) 0.4084(2) 0.3903(2) 0.0478(11) Uani 1 1 d . . . . .
H2 H 0.355022 0.375189 0.435535 0.057 Uiso 1 1 calc R U . . .
C3S C 0.6140(3) 0.5566(3) 0.1215(2) 0.0419(9) Uani 1 1 d . . . . .
H3S H 0.591352 0.587088 0.092942 0.050 Uiso 1 1 calc R U . . .
C3 C 0.3321(2) 0.4565(2) 0.3638(2) 0.0355(8) Uani 1 1 d . . . . .
H3 H 0.286857 0.462580 0.388392 0.043 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
I1 Mo1 2.7703(3) . ?
I1 Mo1 2.7748(3) 2_665 ?
I1 Mo1 2.7801(3) 15 ?
I2 Mo1 2.7687(4) 3_565 ?
I2 Mo1 2.7687(4) 2_665 ?
I2 Mo1 2.7688(4) . ?
Mo1 Mo1 2.6677(4) 14_455 ?
Mo1 Mo1 2.6808(4) 3_565 ?
Mo1 Mo1 2.6676(4) 15 ?
Mo1 Mo1 2.6808(4) 2_665 ?
Mo1 N1 2.186(3) . ?
K1B K1A 1.521(7) 18_545 ?
K1B K1A 1.522(7) 3_665 ?
K1B K1A 1.521(7) . ?
K1B K1A 1.522(7) 17 ?
K1B K1A 1.522(7) 16_655 ?
K1B K1A 1.522(7) 2_655 ?
K1A K1A 1.630(8) 17 ?
K1A K1A 3.043(14) 16_655 ?
K1A K1A 1.630(8) 18_545 ?
K1A K1A 2.570(13) 3_665 ?
K1A K1A 2.570(13) 2_655 ?
K1A N2S 3.096(13) 17 ?
K1A N2S 2.905(9) . ?
K1A N2S 3.113(15) 18_545 ?
K1A C1S 3.243(12) 18_545 ?
N1S H1S 0.8800 . ?
N1S N2S 1.349(5) . ?
N1S C3S 1.334(5) . ?
N1 N2 1.373(4) . ?
N1 C3 1.354(4) . ?
N2S C1S 1.328(6) . ?
N2 C1 1.335(5) . ?
C1S H1SA 0.9500 . ?
C1S C2S 1.391(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.378(6) . ?
C2S H2S 0.9500 . ?
C2S C3S 1.364(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.365(5) . ?
C3S H3S 0.9500 . ?
C3 H3 0.9500 . ?

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
Mo1 I1 Mo1 57.821(11) . 2_665 ?
Mo1 I1 Mo1 57.451(10) . 15 ?
Mo1 I1 Mo1 57.401(10) 2_665 15 ?
Mo1 I2 Mo1 57.908(11) 3_565 . ?
Mo1 I2 Mo1 57.909(11) 2_665 . ?
Mo1 I2 Mo1 57.909(11) 3_565 2_665 ?
I1 Mo1 I1 176.617(12) . 3_565 ?
I1 Mo1 I1 90.356(8) 3_565 14_455 ?
I1 Mo1 I1 90.451(8) . 14_455 ?
I2 Mo1 I1 177.517(12) . 14_455 ?
I2 Mo1 I1 89.480(8) . 3_565 ?
I2 Mo1 I1 89.571(8) . . ?
Mo1 Mo1 I1 121.037(8) 2_665 14_455 ?
Mo1 Mo1 I1 61.173(11) 2_665 . ?
Mo1 Mo1 I1 120.925(8) 3_565 14_455 ?
Mo1 Mo1 I1 120.989(11) 2_665 3_565 ?
Mo1 Mo1 I1 61.397(7) 14_455 3_565 ?
Mo1 Mo1 I1 121.157(11) 3_565 . ?
Mo1 Mo1 I1 121.720(12) 15 3_565 ?
Mo1 Mo1 I1 61.203(11) 15 14_455 ?
Mo1 Mo1 I1 61.006(11) 3_565 3_565 ?
Mo1 Mo1 I1 121.779(12) 14_455 . ?
Mo1 Mo1 I1 61.092(11) 14_455 14_455 ?
Mo1 Mo1 I1 61.458(7) 15 . ?
Mo1 Mo1 I2 120.875(9) 15 . ?
Mo1 Mo1 I2 120.875(8) 14_455 . ?
Mo1 Mo1 I2 61.045(5) 3_565 . ?
Mo1 Mo1 I2 61.045(5) 2_665 . ?
Mo1 Mo1 Mo1 59.837(7) 15 2_665 ?
Mo1 Mo1 Mo1 60.0 3_565 2_665 ?
Mo1 Mo1 Mo1 59.837(6) 14_455 3_565 ?
Mo1 Mo1 Mo1 90.0 15 3_565 ?
Mo1 Mo1 Mo1 90.0 14_455 2_665 ?
Mo1 Mo1 Mo1 60.326(13) 15 14_455 ?
N1 Mo1 I1 88.75(7) . 3_565 ?
N1 Mo1 I1 88.16(7) . 14_455 ?
N1 Mo1 I1 88.00(7) . . ?
N1 Mo1 I2 89.36(7) . . ?
N1 Mo1 Mo1 134.77(7) . 14_455 ?
N1 Mo1 Mo1 135.23(7) . 2_665 ?
N1 Mo1 Mo1 134.34(7) . 15 ?
N1 Mo1 Mo1 135.66(7) . 3_565 ?
K1A K1B K1A 64.8(2) 3_665 16_655 ?
K1A K1B K1A 180.0 2_655 17 ?
K1A K1B K1A 64.8(2) 18_545 . ?
K1A K1B K1A 64.8(2) 2_655 18_545 ?
K1A K1B K1A 64.8(2) 3_665 17 ?
K1A K1B K1A 115.2(2) 2_655 . ?
K1A K1B K1A 115.2(2) 16_655 17 ?
K1A K1B K1A 115.2(2) 17 18_545 ?
K1A K1B K1A 180.0 16_655 . ?
K1A K1B K1A 115.2(2) 16_655 18_545 ?
K1A K1B K1A 64.8(2) 17 . ?
K1A K1B K1A 115.2(2) 3_665 . ?
K1A K1B K1A 115.2(2) 3_665 2_655 ?
K1A K1B K1A 180.0 3_665 18_545 ?
K1A K1B K1A 64.8(2) 16_655 2_655 ?
K1B K1A K1A 57.61(11) . 17 ?
K1B K1A K1A 32.39(11) . 2_655 ?
K1B K1A K1A 32.39(11) . 3_665 ?
K1B K1A K1A 0.001(3) . 16_655 ?
K1B K1A K1A 57.61(11) . 18_545 ?
K1B K1A N2S 96.3(6) . 18_545 ?
K1B K1A N2S 105.0(4) . . ?
K1B K1A N2S 97.0(5) . 17 ?
K1B K1A C1S 112.5(6) . 18_545 ?
K1A K1A K1A 90.0 18_545 3_665 ?
K1A K1A K1A 57.61(11) 17 16_655 ?
K1A K1A K1A 38.0(3) 17 3_665 ?
K1A K1A K1A 32.39(11) 3_665 16_655 ?
K1A K1A K1A 104.0(6) 17 18_545 ?
K1A K1A K1A 60.000(2) 3_665 2_655 ?
K1A K1A K1A 38.0(3) 18_545 2_655 ?
K1A K1A K1A 32.39(11) 2_655 16_655 ?
K1A K1A K1A 89.999(1) 17 2_655 ?
K1A K1A K1A 57.61(11) 18_545 16_655 ?
K1A K1A N2S 113.6(4) 2_655 . ?
K1A K1A N2S 112.5(4) 2_655 17 ?
K1A K1A N2S 80.8(6) 18_545 . ?
K1A K1A N2S 67.4(7) 18_545 18_545 ?
K1A K1A N2S 97.0(5) 16_655 17 ?
K1A K1A N2S 114.1(3) 3_665 . ?
K1A K1A N2S 65.9(5) 3_665 17 ?
K1A K1A N2S 67.9(5) 17 17 ?
K1A K1A N2S 96.3(6) 16_655 18_545 ?
K1A K1A N2S 65.2(6) 2_655 18_545 ?
K1A K1A N2S 81.5(8) 17 . ?
K1A K1A N2S 150.5(5) 18_545 17 ?
K1A K1A N2S 149.9(7) 17 18_545 ?
K1A K1A N2S 112.0(5) 3_665 18_545 ?
K1A K1A C1S 148.1(6) 17 18_545 ?
K1A K1A C1S 91.3(7) 18_545 18_545 ?
K1A K1A C1S 85.1(5) 2_655 18_545 ?
K1A K1A C1S 112.5(6) 16_655 18_545 ?
K1A K1A C1S 116.1(2) 3_665 18_545 ?
N2S K1A K1A 105.0(4) . 16_655 ?
N2S K1A N2S 123.0(4) . 18_545 ?
N2S K1A N2S 104.8(3) 17 18_545 ?
N2S K1A N2S 123.6(5) . 17 ?
N2S K1A C1S 85.0(2) 17 18_545 ?
N2S K1A C1S 24.01(14) 18_545 18_545 ?
N2S K1A C1S 129.2(4) . 18_545 ?
N2S N1S H1S 124.7 . . ?
C3S N1S H1S 124.7 . . ?
C3S N1S N2S 110.6(4) . . ?
N2 N1 Mo1 122.5(2) . . ?
C3 N1 Mo1 129.9(2) . . ?
C3 N1 N2 107.4(3) . . ?
K1A N2S K1A 48.9(3) 18_545 17 ?
K1A N2S K1A 31.3(2) . 18_545 ?
K1A N2S K1A 31.2(2) . 17 ?
N1S N2S K1A 161.7(3) . 17 ?
N1S N2S K1A 135.8(3) . . ?
N1S N2S K1A 130.5(4) . 18_545 ?
C1S N2S K1A 114.5(4) . . ?
C1S N2S K1A 83.5(3) . 17 ?
C1S N2S K1A 122.0(4) . 18_545 ?
C1S N2S N1S 105.3(4) . . ?
C1 N2 N1 107.0(3) . . ?
K1A C1S H1SA 53.9 17 . ?
N2S C1S K1A 72.5(4) . 17 ?
N2S C1S H1SA 124.3 . . ?
N2S C1S C2S 111.4(4) . . ?
C2S C1S K1A 164.7(4) . 17 ?
C2S C1S H1SA 124.3 . . ?
N2 C1 H1 124.5 . . ?
N2 C1 C2 110.9(4) . . ?
C2 C1 H1 124.5 . . ?
C1S C2S H2S 128.1 . . ?
C3S C2S C1S 103.9(4) . . ?
C3S C2S H2S 128.1 . . ?
C1 C2 H2 127.7 . . ?
C3 C2 C1 104.5(4) . . ?
C3 C2 H2 127.7 . . ?
N1S C3S C2S 108.8(4) . . ?
N1S C3S H3S 125.6 . . ?
C2S C3S H3S 125.6 . . ?
N1 C3 C2 110.1(4) . . ?
N1 C3 H3 124.9 . . ?
C2 C3 H3 124.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 N1 N2 C1 175.5(2) . . . . ?
Mo1 N1 C3 C2 -175.3(2) . . . . ?
K1A K1B K1A K1A -113(4) 18_545 . . 16_655 ?
K1A K1B K1A K1A 67(4) 3_665 . . 16_655 ?
K1A K1B K1A K1A 42.1(9) 18_545 . . 2_655 ?
K1A K1B K1A K1A 42.1(9) 3_665 . . 17 ?
K1A K1B K1A K1A -42.1(9) 17 . . 3_665 ?
K1A K1B K1A K1A 180.001(1) 2_655 . . 17 ?
K1A K1B K1A K1A -42.1(9) 2_655 . . 18_545 ?
K1A K1B K1A K1A 179.999(1) 17 . . 2_655 ?
K1A K1B K1A K1A 137.9(9) 17 . . 18_545 ?
K1A K1B K1A K1A -137.9(9) 18_545 . . 17 ?
K1A K1B K1A K1A 137.9(9) 2_655 . . 3_665 ?
K1A K1B K1A K1A -155(4) 2_655 . . 16_655 ?
K1A K1B K1A K1A 180.001(1) 18_545 . . 3_665 ?
K1A K1B K1A K1A 179.999(3) 3_665 . . 18_545 ?
K1A K1B K1A K1A -137.9(9) 3_665 . . 2_655 ?
K1A K1B K1A K1A 25(4) 17 . . 16_655 ?
K1A K1B K1A N2S -68.6(7) 18_545 . . . ?
K1A K1B K1A N2S -58.2(3) 17 . . 17 ?
K1A K1B K1A N2S 16.0(6) 2_655 . . 18_545 ?
K1A K1B K1A N2S 58.1(3) 18_545 . . 18_545 ?
K1A K1B K1A N2S -164.0(6) 17 . . 18_545 ?
K1A K1B K1A N2S -121.9(3) 3_665 . . 18_545 ?
K1A K1B K1A N2S 121.8(3) 2_655 . . 17 ?
K1A K1B K1A N2S -110.6(9) 2_655 . . . ?
K1A K1B K1A N2S 69.4(9) 17 . . . ?
K1A K1B K1A N2S 163.9(6) 18_545 . . 17 ?
K1A K1B K1A N2S -16.1(6) 3_665 . . 17 ?
K1A K1B K1A N2S 111.4(7) 3_665 . . . ?
K1A K1B K1A C1S -145.6(6) 17 . . 18_545 ?
K1A K1B K1A C1S -103.6(5) 3_665 . . 18_545 ?
K1A K1B K1A C1S 34.4(6) 2_655 . . 18_545 ?
K1A K1B K1A C1S 76.4(5) 18_545 . . 18_545 ?
K1A N2S C1S K1A -31.6(4) 18_545 . . 17 ?
K1A N2S C1S K1A 3.1(3) . . . 17 ?
K1A N2S C1S C2S -161.3(4) . . . . ?
K1A N2S C1S C2S 164.0(4) 18_545 . . . ?
K1A N2S C1S C2S -164.4(4) 17 . . . ?
K1A C1S C2S C3S -101.9(15) 17 . . . ?
N1S N2S C1S K1A 163.6(3) . . . 17 ?
N1S N2S C1S C2S -0.7(5) . . . . ?
N1 N2 C1 C2 0.3(4) . . . . ?
N2S N1S C3S C2S -0.9(5) . . . . ?
N2S C1S C2S C3S 0.2(5) . . . . ?
N2 N1 C3 C2 0.1(4) . . . . ?
N2 C1 C2 C3 -0.2(5) . . . . ?
C1S C2S C3S N1S 0.4(4) . . . . ?
C1 C2 C3 N1 0.1(4) . . . . ?
C3S N1S N2S K1A 118.0(11) . . . 17 ?
C3S N1S N2S K1A -162.0(4) . . . 18_545 ?
C3S N1S N2S K1A 155.2(5) . . . . ?
C3S N1S N2S C1S 1.0(5) . . . . ?
C3 N1 N2 C1 -0.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'From the Melt'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_juc1407a
_database_code_depnum_ccdc_archive 'CCDC 2363824'
loop_
_audit_author_name
_audit_author_address
'Ivanov Anton A.'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2024-06-19 deposited with the CCDC.	2024-09-05 downloaded from the CCDC.
;
_audit_creation_date             2023-03-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H24 I8 Mo6 N12, 4(N O3), 4(C3 H4 N2)'
_chemical_formula_sum            'C30 H40 I8 Mo6 N24 O12'
_chemical_formula_weight         2519.70
_chemical_melting_point          ?
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'
I I -0.4742 1.8119 '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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   11.0559(3)
_cell_length_b                   11.5527(3)
_cell_length_c                   24.1189(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.3400(10)
_cell_angle_gamma                90
_cell_volume                     3020.46(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      34.26
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   0.644
_shelx_estimated_absorpt_T_min   0.413
_exptl_absorpt_coefficient_mu    5.368
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.5734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0766 before and 0.0540 after correction.
The Ratio of minimum to maximum transmission is 0.7678.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.770
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            69472
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         34.355
_diffrn_reflns_theta_min         2.215
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9790
_reflns_number_total             12673
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.377
_refine_diff_density_min         -1.271
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       0.00042(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         12673
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0211P)²+2.1499P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0617
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N1A) \\sim Ueq, Uanis(O2A) \\sim Ueq, Uanis(O3A) \\sim Ueq: with sigma of
0.0012 and sigma for terminal atoms of 0.0012
Uanis(O1A) = Uanis(O1B)
Uanis(O2A) = Uanis(O2B)
Uanis(O3A) = Uanis(O3B)
Uanis(N1A) = Uanis(N1B)
3. Others
 Sof(O1B)=Sof(N1B)=Sof(O3B)=Sof(O2B)=1-FVAR(1)
 Sof(O2A)=Sof(O3A)=Sof(O1A)=Sof(N1A)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 N11S(H11S), N12(H12), N21S(H21S), C21S(H21A), N22(H22), N32(H32), C11S(H11A),
 C11(H11), C12(H12A), C12S(H12S), C13(H13), C13S(H13S), C21(H21), C22S(H22S),
 C22(H22A), C23S(H23S), C23(H23), C31(H31), C32(H32A), C33(H33)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
I1 I 0.26070(2) 0.66410(2) 0.43429(2) 0.01694(4) Uani 1 1 d . . . . .
I2 I 0.73764(2) 0.51887(2) 0.43034(2) 0.01732(4) Uani 1 1 d . . . . .
I3 I 0.59176(2) 0.59286(2) 0.63511(2) 0.01717(4) Uani 1 1 d . . . . .
I4 I 0.40678(2) 0.22058(2) 0.50060(2) 0.01599(4) Uani 1 1 d . . . . .
Mo1 Mo 0.33990(2) 0.44480(2) 0.46827(2) 0.01334(5) Uani 1 1 d . . . . .
Mo2 Mo 0.56985(2) 0.37442(2) 0.46686(2) 0.01334(5) Uani 1 1 d . . . . .
Mo3 Mo 0.50024(2) 0.40978(2) 0.56568(2) 0.01328(5) Uani 1 1 d . . . . .
O4 O 1.0055(3) 0.3782(3) 0.73096(14) 0.0551(8) Uani 1 1 d . . . . .
O5 O 0.8122(2) 0.4217(2) 0.70323(11) 0.0368(6) Uani 1 1 d . . . . .
O6 O 0.8648(3) 0.2589(2) 0.74498(12) 0.0450(7) Uani 1 1 d . . . . .
N2 N 0.8954(3) 0.3521(3) 0.72628(12) 0.0316(7) Uani 1 1 d . . . . .
N11S N 0.6191(4) 0.0029(3) 0.60317(16) 0.0505(9) Uani 1 1 d . . . . .
H11S H 0.542010 0.023494 0.601970 0.061 Uiso 1 1 calc R U . . .
N11 N 0.1527(2) 0.3790(2) 0.42982(10) 0.0198(5) Uani 1 1 d . . . . .
N12S N 0.6889(3) 0.0450(2) 0.56940(12) 0.0294(6) Uani 1 1 d . . . . .
N12 N 0.0859(2) 0.3014(2) 0.45402(11) 0.0246(6) Uani 1 1 d . . . . .
H12 H 0.109503 0.272211 0.488141 0.029 Uiso 1 1 calc R U . . .
N21S N 1.1018(3) 0.1297(3) 0.74782(13) 0.0403(8) Uani 1 1 d . . . . .
H21S H 1.074848 0.201256 0.742315 0.048 Uiso 1 1 calc R U . . .
N21 N 0.6486(2) 0.2243(2) 0.42902(10) 0.0189(5) Uani 1 1 d . . . . .
C21S C 1.0329(4) 0.0381(4) 0.73220(18) 0.0482(11) Uani 1 1 d . . . . .
H21A H 0.948547 0.037945 0.713922 0.058 Uiso 1 1 calc R U . . .
N22 N 0.6825(2) 0.1238(2) 0.45639(11) 0.0225(5) Uani 1 1 d . . . . .
H22 H 0.678346 0.110134 0.491860 0.027 Uiso 1 1 calc R U . . .
N31 N 0.4999(2) 0.3003(2) 0.64205(10) 0.0197(5) Uani 1 1 d . . . . .
N32 N 0.5993(3) 0.2815(2) 0.68351(11) 0.0251(6) Uani 1 1 d . . . . .
H32 H 0.669192 0.319740 0.687158 0.030 Uiso 1 1 calc R U . . .
C11S C 0.7974(3) -0.0082(3) 0.58578(15) 0.0284(7) Uani 1 1 d . . . . .
H11A H 0.866992 0.004744 0.568912 0.034 Uiso 1 1 calc R U . . .
C11 C 0.0825(3) 0.4015(3) 0.37845(13) 0.0224(6) Uani 1 1 d . . . . .
H11 H 0.104599 0.453455 0.351570 0.027 Uiso 1 1 calc R U . . .
C12 C -0.0256(3) 0.3386(3) 0.37043(14) 0.0300(7) Uani 1 1 d . . . . .
H12A H -0.090260 0.338915 0.338030 0.036 Uiso 1 1 calc R U . . .
C12S C 0.7972(5) -0.0806(4) 0.62786(18) 0.0502(12) Uani 1 1 d . . . . .
H12S H 0.864687 -0.126615 0.646005 0.060 Uiso 1 1 calc R U . . .
C13 C -0.0202(3) 0.2754(3) 0.41901(15) 0.0286(7) Uani 1 1 d . . . . .
H13 H -0.080909 0.222605 0.426455 0.034 Uiso 1 1 calc R U . . .
C13S C 0.6819(5) -0.0778(3) 0.64079(16) 0.0479(12) Uani 1 1 d . . . . .
H13S H 0.652083 -0.120792 0.668869 0.058 Uiso 1 1 calc R U . . .
C21 C 0.7230(3) 0.0480(3) 0.42247(16) 0.0290(7) Uani 1 1 d . . . . .
H21 H 0.751900 -0.028032 0.432517 0.035 Uiso 1 1 calc R U . . .
C22S C 1.1050(5) -0.0558(4) 0.74708(19) 0.0513(12) Uani 1 1 d . . . . .
H22S H 1.082487 -0.134799 0.740982 0.062 Uiso 1 1 calc R U . . .
C22 C 0.7159(3) 0.0988(3) 0.37089(15) 0.0314(8) Uani 1 1 d . . . . .
H22A H 0.738503 0.066022 0.338266 0.038 Uiso 1 1 calc R U . . .
C23S C 1.2187(4) -0.0121(4) 0.77315(16) 0.0437(10) Uani 1 1 d . . . . .
H23S H 1.288115 -0.058266 0.788917 0.052 Uiso 1 1 calc R U . . .
C23 C 0.6687(3) 0.2080(3) 0.37621(14) 0.0252(7) Uani 1 1 d . . . . .
H23 H 0.652578 0.263891 0.346774 0.030 Uiso 1 1 calc R U . . .
N23S N 1.2179(3) 0.1024(3) 0.77314(14) 0.0453(9) Uani 1 1 d . . . . .
C31 C 0.5776(4) 0.1966(3) 0.71854(14) 0.0315(8) Uani 1 1 d . . . . .
H31 H 0.634116 0.167781 0.750394 0.038 Uiso 1 1 calc R U . . .
C32 C 0.4589(3) 0.1594(3) 0.69974(13) 0.0289(7) Uani 1 1 d . . . . .
H32A H 0.416740 0.100432 0.715764 0.035 Uiso 1 1 calc R U . . .
C33 C 0.4132(3) 0.2262(3) 0.65226(12) 0.0227(6) Uani 1 1 d . . . . .
H33 H 0.332145 0.220315 0.630210 0.027 Uiso 1 1 calc R U . . .
O1B O 0.130(2) 0.215(3) 0.5658(15) 0.0327(15) Uani 0.348(5) 1 d . . P A 2
N1B N 0.0515(10) 0.1803(9) 0.5779(5) 0.0297(10) Uani 0.348(5) 1 d . . P A 2
O2A O -0.0324(6) 0.1276(5) 0.5303(3) 0.0528(12) Uani 0.652(5) 1 d . U P A 1
O3A O 0.0574(5) 0.0904(5) 0.6104(2) 0.0648(13) Uani 0.652(5) 1 d . U P A 1
O3B O 0.0084(10) 0.1931(9) 0.6181(4) 0.0648(13) Uani 0.348(5) 1 d . . P A 2
O2B O -0.0496(11) 0.1703(10) 0.5359(5) 0.0528(12) Uani 0.348(5) 1 d . . P A 2
O1A O 0.1523(10) 0.2045(14) 0.5603(7) 0.0327(15) Uani 0.652(5) 1 d . . P A 1
N1A N 0.0498(5) 0.1459(5) 0.5659(2) 0.0297(10) Uani 0.652(5) 1 d . U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
I1 Mo1 2.7522(3) . ?
I1 Mo2 2.7632(3) 3_666 ?
I1 Mo3 2.7773(3) 3_666 ?
I2 Mo1 2.7776(3) 3_666 ?
I2 Mo2 2.7648(3) . ?
I2 Mo3 2.7757(3) 3_666 ?
I3 Mo1 2.7782(3) 3_666 ?
I3 Mo2 2.7669(3) 3_666 ?
I3 Mo3 2.7631(3) . ?
I4 Mo1 2.7637(3) . ?
I4 Mo2 2.7655(3) . ?
I4 Mo3 2.7698(3) . ?
Mo1 Mo2 2.6817(3) 3_666 ?
Mo1 Mo2 2.6757(3) . ?
Mo1 Mo3 2.6811(3) . ?
Mo1 Mo3 2.6806(3) 3_666 ?
Mo1 N11 2.228(2) . ?
Mo2 Mo3 2.6819(3) 3_666 ?
Mo2 Mo3 2.6761(3) . ?
Mo2 N21 2.216(2) . ?
Mo3 N31 2.235(2) . ?
O4 N2 1.238(4) . ?
O5 N2 1.265(4) . ?
O6 N2 1.240(4) . ?
N11S H11S 0.8800 . ?
N11S N12S 1.320(4) . ?
N11S C13S 1.388(6) . ?
N11 N12 1.364(3) . ?
N11 C11 1.351(4) . ?
N12S C11S 1.337(4) . ?
N12 H12 0.8800 . ?
N12 C13 1.338(4) . ?
N21S H21S 0.8800 . ?
N21S C21S 1.315(5) . ?
N21S N23S 1.346(4) . ?
N21 N22 1.352(3) . ?
N21 C23 1.348(4) . ?
C21S H21A 0.9500 . ?
C21S C22S 1.352(7) . ?
N22 H22 0.8800 . ?
N22 C21 1.334(4) . ?
N31 N32 1.350(3) . ?
N31 C33 1.343(4) . ?
N32 H32 0.8800 . ?
N32 C31 1.346(4) . ?
C11S H11A 0.9500 . ?
C11S C12S 1.315(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(4) . ?
C12 H12A 0.9500 . ?
C12 C13 1.372(5) . ?
C12S H12S 0.9500 . ?
C12S C13S 1.371(7) . ?
C13 H13 0.9500 . ?
C13S H13S 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.363(5) . ?
C22S H22S 0.9500 . ?
C22S C23S 1.386(6) . ?
C22 H22A 0.9500 . ?
C22 C23 1.381(5) . ?
C23S H23S 0.9500 . ?
C23S N23S 1.323(5) . ?
C23 H23 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.370(5) . ?
C32 H32A 0.9500 . ?
C32 C33 1.391(4) . ?
C33 H33 0.9500 . ?
O1B N1B 1.04(3) . ?
N1B O3B 1.171(13) . ?
N1B O2B 1.357(16) . ?
O2A N1A 1.139(8) . ?
O3A N1A 1.239(7) . ?
O1A N1A 1.349(14) . ?

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
Mo1 I1 Mo2 58.183(8) . 3_666 ?
Mo1 I1 Mo3 57.995(8) . 3_666 ?
Mo2 I1 Mo3 57.764(8) 3_666 3_666 ?
Mo2 I2 Mo1 57.874(8) . 3_666 ?
Mo2 I2 Mo3 57.902(8) . 3_666 ?
Mo3 I2 Mo1 57.738(8) 3_666 3_666 ?
Mo2 I3 Mo1 57.703(8) 3_666 3_666 ?
Mo3 I3 Mo1 57.860(8) . 3_666 ?
Mo3 I3 Mo2 58.022(8) . 3_666 ?
Mo1 I4 Mo2 57.884(8) . . ?
Mo1 I4 Mo3 57.963(8) . . ?
Mo2 I4 Mo3 57.823(8) . . ?
I1 Mo1 I2 89.304(9) . 3_666 ?
I1 Mo1 I3 90.208(9) . 3_666 ?
I1 Mo1 I4 176.980(11) . . ?
I2 Mo1 I3 177.839(11) 3_666 3_666 ?
I4 Mo1 I2 90.289(9) . 3_666 ?
I4 Mo1 I3 90.089(9) . 3_666 ?
Mo2 Mo1 I1 121.561(11) . . ?
Mo2 Mo1 I1 61.115(8) 3_666 . ?
Mo2 Mo1 I2 60.824(8) 3_666 3_666 ?
Mo2 Mo1 I2 121.038(10) . 3_666 ?
Mo2 Mo1 I3 120.661(11) 3_666 3_666 ?
Mo2 Mo1 I3 60.938(8) . 3_666 ?
Mo2 Mo1 I4 121.140(11) 3_666 . ?
Mo2 Mo1 I4 61.092(8) . . ?
Mo2 Mo1 Mo2 89.922(10) . 3_666 ?
Mo2 Mo1 Mo3 60.093(9) . 3_666 ?
Mo2 Mo1 Mo3 59.942(9) . . ?
Mo3 Mo1 I1 121.111(11) . . ?
Mo3 Mo1 I1 61.472(8) 3_666 . ?
Mo3 Mo1 I2 61.098(8) . 3_666 ?
Mo3 Mo1 I2 120.691(10) 3_666 3_666 ?
Mo3 Mo1 I3 60.787(8) 3_666 3_666 ?
Mo3 Mo1 I3 120.878(11) . 3_666 ?
Mo3 Mo1 I4 121.178(11) 3_666 . ?
Mo3 Mo1 I4 61.132(8) . . ?
Mo3 Mo1 Mo2 59.877(9) 3_666 3_666 ?
Mo3 Mo1 Mo2 60.014(9) . 3_666 ?
Mo3 Mo1 Mo3 90.014(10) 3_666 . ?
N11 Mo1 I1 88.56(7) . . ?
N11 Mo1 I2 89.76(7) . 3_666 ?
N11 Mo1 I3 88.13(7) . 3_666 ?
N11 Mo1 I4 88.44(7) . . ?
N11 Mo1 Mo2 134.27(7) . . ?
N11 Mo1 Mo2 135.80(7) . 3_666 ?
N11 Mo1 Mo3 135.49(6) . . ?
N11 Mo1 Mo3 134.49(6) . 3_666 ?
I1 Mo2 I2 89.342(9) 3_666 . ?
I1 Mo2 I3 177.055(11) 3_666 3_666 ?
I1 Mo2 I4 90.759(9) 3_666 . ?
I2 Mo2 I3 89.475(9) . 3_666 ?
I2 Mo2 I4 177.044(11) . . ?
I4 Mo2 I3 90.284(9) . 3_666 ?
Mo1 Mo2 I1 60.702(8) 3_666 3_666 ?
Mo1 Mo2 I1 121.510(10) . 3_666 ?
Mo1 Mo2 I2 61.302(8) 3_666 . ?
Mo1 Mo2 I2 121.286(11) . . ?
Mo1 Mo2 I3 120.886(11) 3_666 3_666 ?
Mo1 Mo2 I3 61.359(8) . 3_666 ?
Mo1 Mo2 I4 61.024(8) . . ?
Mo1 Mo2 I4 121.207(10) 3_666 . ?
Mo1 Mo2 Mo1 90.079(10) . 3_666 ?
Mo1 Mo2 Mo3 60.129(9) . . ?
Mo1 Mo2 Mo3 59.984(9) 3_666 3_666 ?
Mo1 Mo2 Mo3 60.044(9) . 3_666 ?
Mo3 Mo2 I1 120.669(11) 3_666 3_666 ?
Mo3 Mo2 I1 61.381(8) . 3_666 ?
Mo3 Mo2 I2 121.335(11) . . ?
Mo3 Mo2 I2 61.253(8) 3_666 . ?
Mo3 Mo2 I3 60.917(8) 3_666 3_666 ?
Mo3 Mo2 I3 121.485(11) . 3_666 ?
Mo3 Mo2 I4 61.168(8) . . ?
Mo3 Mo2 I4 121.060(11) 3_666 . ?
Mo3 Mo2 Mo1 60.043(9) . 3_666 ?
Mo3 Mo2 Mo3 90.093(10) . 3_666 ?
N21 Mo2 I1 88.54(7) . 3_666 ?
N21 Mo2 I2 89.92(6) . . ?
N21 Mo2 I3 88.76(7) . 3_666 ?
N21 Mo2 I4 87.13(6) . . ?
N21 Mo2 Mo1 135.92(7) . 3_666 ?
N21 Mo2 Mo1 133.97(7) . . ?
N21 Mo2 Mo3 133.74(6) . . ?
N21 Mo2 Mo3 136.16(6) . 3_666 ?
I2 Mo3 I1 177.955(11) 3_666 3_666 ?
I3 Mo3 I1 90.001(9) . 3_666 ?
I3 Mo3 I2 89.329(9) . 3_666 ?
I3 Mo3 I4 177.277(11) . . ?
I4 Mo3 I1 90.378(9) . 3_666 ?
I4 Mo3 I2 90.200(9) . 3_666 ?
Mo1 Mo3 I1 60.534(8) 3_666 3_666 ?
Mo1 Mo3 I1 120.785(10) . 3_666 ?
Mo1 Mo3 I2 120.697(11) 3_666 3_666 ?
Mo1 Mo3 I2 61.164(8) . 3_666 ?
Mo1 Mo3 I3 121.049(11) . . ?
Mo1 Mo3 I3 61.351(8) 3_666 . ?
Mo1 Mo3 I4 121.088(10) 3_666 . ?
Mo1 Mo3 I4 60.906(8) . . ?
Mo1 Mo3 Mo1 89.987(10) 3_666 . ?
Mo1 Mo3 Mo2 59.864(9) 3_666 3_666 ?
Mo1 Mo3 Mo2 60.004(9) . 3_666 ?
Mo2 Mo3 I1 120.394(11) 3_666 3_666 ?
Mo2 Mo3 I1 60.856(8) . 3_666 ?
Mo2 Mo3 I2 60.843(8) 3_666 3_666 ?
Mo2 Mo3 I2 121.092(10) . 3_666 ?
Mo2 Mo3 I3 121.429(11) . . ?
Mo2 Mo3 I3 61.059(8) 3_666 . ?
Mo2 Mo3 I4 61.010(8) . . ?
Mo2 Mo3 I4 120.904(10) 3_666 . ?
Mo2 Mo3 Mo1 60.082(9) . 3_666 ?
Mo2 Mo3 Mo1 59.930(9) . . ?
Mo2 Mo3 Mo2 89.909(10) . 3_666 ?
N31 Mo3 I1 88.96(7) . 3_666 ?
N31 Mo3 I2 89.10(7) . 3_666 ?
N31 Mo3 I3 89.63(7) . . ?
N31 Mo3 I4 87.68(7) . . ?
N31 Mo3 Mo1 135.61(7) . 3_666 ?
N31 Mo3 Mo1 134.38(7) . . ?
N31 Mo3 Mo2 134.04(7) . . ?
N31 Mo3 Mo2 136.05(7) . 3_666 ?
O4 N2 O5 120.2(3) . . ?
O4 N2 O6 120.8(3) . . ?
O6 N2 O5 119.0(3) . . ?
N12S N11S H11S 124.1 . . ?
N12S N11S C13S 111.9(4) . . ?
C13S N11S H11S 124.1 . . ?
N12 N11 Mo1 125.66(19) . . ?
C11 N11 Mo1 129.4(2) . . ?
C11 N11 N12 104.9(2) . . ?
N11S N12S C11S 104.3(3) . . ?
N11 N12 H12 124.5 . . ?
C13 N12 N11 111.0(3) . . ?
C13 N12 H12 124.5 . . ?
C21S N21S H21S 123.6 . . ?
C21S N21S N23S 112.9(4) . . ?
N23S N21S H21S 123.6 . . ?
N22 N21 Mo2 124.38(18) . . ?
C23 N21 Mo2 130.5(2) . . ?
C23 N21 N22 105.1(2) . . ?
N21S C21S H21A 126.5 . . ?
N21S C21S C22S 106.9(4) . . ?
C22S C21S H21A 126.5 . . ?
N21 N22 H22 124.5 . . ?
C21 N22 N21 111.0(3) . . ?
C21 N22 H22 124.5 . . ?
N32 N31 Mo3 124.63(19) . . ?
C33 N31 Mo3 129.0(2) . . ?
C33 N31 N32 105.5(2) . . ?
N31 N32 H32 124.4 . . ?
C31 N32 N31 111.3(3) . . ?
C31 N32 H32 124.4 . . ?
N12S C11S H11A 123.8 . . ?
C12S C11S N12S 112.5(4) . . ?
C12S C11S H11A 123.8 . . ?
N11 C11 H11 124.7 . . ?
N11 C11 C12 110.7(3) . . ?
C12 C11 H11 124.7 . . ?
C11 C12 H12A 127.2 . . ?
C13 C12 C11 105.6(3) . . ?
C13 C12 H12A 127.2 . . ?
C11S C12S H12S 126.2 . . ?
C11S C12S C13S 107.7(4) . . ?
C13S C12S H12S 126.2 . . ?
N12 C13 C12 107.8(3) . . ?
N12 C13 H13 126.1 . . ?
C12 C13 H13 126.1 . . ?
N11S C13S H13S 128.2 . . ?
C12S C13S N11S 103.6(4) . . ?
C12S C13S H13S 128.2 . . ?
N22 C21 H21 125.9 . . ?
N22 C21 C22 108.1(3) . . ?
C22 C21 H21 125.9 . . ?
C21S C22S H22S 127.4 . . ?
C21S C22S C23S 105.3(4) . . ?
C23S C22S H22S 127.4 . . ?
C21 C22 H22A 127.4 . . ?
C21 C22 C23 105.3(3) . . ?
C23 C22 H22A 127.4 . . ?
C22S C23S H23S 124.5 . . ?
N23S C23S C22S 111.0(4) . . ?
N23S C23S H23S 124.5 . . ?
N21 C23 C22 110.5(3) . . ?
N21 C23 H23 124.7 . . ?
C22 C23 H23 124.7 . . ?
C23S N23S N21S 103.9(4) . . ?
N32 C31 H31 126.4 . . ?
N32 C31 C32 107.3(3) . . ?
C32 C31 H31 126.4 . . ?
C31 C32 H32A 127.2 . . ?
C31 C32 C33 105.6(3) . . ?
C33 C32 H32A 127.2 . . ?
N31 C33 C32 110.3(3) . . ?
N31 C33 H33 124.8 . . ?
C32 C33 H33 124.8 . . ?
O1B N1B O3B 133(2) . . ?
O1B N1B O2B 116(2) . . ?
O3B N1B O2B 102.7(11) . . ?
O2A N1A O3A 117.6(6) . . ?
O2A N1A O1A 125.4(9) . . ?
O3A N1A O1A 115.6(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 N11 N12 C13 -177.0(2) . . . . ?
Mo1 N11 C11 C12 177.3(2) . . . . ?
Mo2 N21 N22 C21 178.0(2) . . . . ?
Mo2 N21 C23 C22 -177.9(2) . . . . ?
Mo3 N31 N32 C31 -169.0(2) . . . . ?
Mo3 N31 C33 C32 168.5(2) . . . . ?
N11S N12S C11S C12S 0.0(4) . . . . ?
N11 N12 C13 C12 -0.9(4) . . . . ?
N11 C11 C12 C13 -0.1(4) . . . . ?
N12S N11S C13S C12S 0.8(4) . . . . ?
N12S C11S C12S C13S 0.5(5) . . . . ?
N12 N11 C11 C12 -0.5(4) . . . . ?
N21S C21S C22S C23S 1.1(5) . . . . ?
N21 N22 C21 C22 -0.2(4) . . . . ?
C21S N21S N23S C23S -0.5(5) . . . . ?
C21S C22S C23S N23S -1.4(5) . . . . ?
N22 N21 C23 C22 -0.6(4) . . . . ?
N22 C21 C22 C23 -0.2(4) . . . . ?
N31 N32 C31 C32 -0.8(4) . . . . ?
N32 N31 C33 C32 -1.0(4) . . . . ?
N32 C31 C32 C33 0.2(4) . . . . ?
C11S C12S C13S N11S -0.8(4) . . . . ?
C11 N11 N12 C13 0.9(4) . . . . ?
C11 C12 C13 N12 0.6(4) . . . . ?
C13S N11S N12S C11S -0.5(4) . . . . ?
C21 C22 C23 N21 0.5(4) . . . . ?
C22S C23S N23S N21S 1.2(5) . . . . ?
C23 N21 N22 C21 0.5(3) . . . . ?
N23S N21S C21S C22S -0.4(5) . . . . ?
C31 C32 C33 N31 0.5(4) . . . . ?
C33 N31 N32 C31 1.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'From the Melt'
_exptl_crystal_preparation       Luminescent
