# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2155450'
loop_
_audit_author_name
_audit_author_address
'Charalampos Moiras'
;University of Glasgow
United Kingdom
;
_audit_update_record             
;
2022-02-28 deposited with the CCDC.	2022-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Mo4 O4 Se12.90, 2(Mo2 O2Se8), 8(C4 H12 N)'
_chemical_formula_sum            'C32 H96 Mo8 N8 O8 Se28.90'
_chemical_formula_weight         3770.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   10.098(4)
_cell_length_b                   12.766(5)
_cell_length_c                   18.713(7)
_cell_angle_alpha                78.432(4)
_cell_angle_beta                 80.140(4)
_cell_angle_gamma                86.939(4)
_cell_volume                     2327.9(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5011
_cell_measurement_theta_min      4.252
_cell_measurement_theta_max      24.241

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.690
_exptl_crystal_F_000             1727
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    12.377
_shelx_estimated_absorpt_T_min   0.318
_shelx_estimated_absorpt_T_max   0.637
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5060
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32001
_diffrn_reflns_av_unetI/netI     0.0987
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.629
_diffrn_reflns_theta_max         26.479
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9573
_reflns_number_gt                5869
_reflns_threshold_expression     'I > 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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Diamond 3.2'
_computing_publication_material  WinGX

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0533P)²+90.9215P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9573
_refine_ls_number_parameters     368
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.1382
_refine_ls_R_factor_gt           0.0812
_refine_ls_wR_factor_ref         0.2076
_refine_ls_wR_factor_gt          0.1825
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_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
Mo1 Mo 0.97494(15) 0.43729(12) 0.79051(9) 0.0380(4) Uani 1 1 d D . . . .
Mo2 Mo 0.82235(13) 0.49863(11) 0.67284(9) 0.0307(3) Uani 1 1 d . . . . .
Mo3 Mo 0.38055(13) -0.03191(10) 0.35285(8) 0.0284(3) Uani 1 1 d . . . . .
Mo4 Mo 0.55955(14) 0.05859(10) 0.21993(9) 0.0320(3) Uani 1 1 d . . . . .
Se1 Se 0.9787(3) 0.27842(19) 0.89622(15) 0.0854(9) Uani 1 1 d D . . . .
Se2 Se 1.0047(7) 0.3769(4) 0.9856(3) 0.0776(17) Uani 0.45 1 d D U P . .
Se4 Se 0.9520(5) 0.5324(3) 0.9027(2) 0.0505(11) Uani 0.45 1 d D U P . .
Se4' Se 0.9696(5) 0.4473(4) 0.9213(3) 0.0802(13) Uiso 0.55 1 d D U P . .
Se5 Se 0.8593(2) 0.31518(14) 0.73710(12) 0.0475(5) Uani 1 1 d . . . . .
Se6 Se 0.85206(18) 0.60895(14) 0.76141(12) 0.0432(5) Uani 1 1 d . . . . .
Se7 Se 0.6285(2) 0.43121(18) 0.62488(17) 0.0704(8) Uani 1 1 d . . . . .
Se8 Se 0.61073(17) 0.60477(15) 0.65132(13) 0.0489(5) Uani 1 1 d . . . . .
Se9 Se 0.14659(19) 0.00073(19) 0.41990(13) 0.0564(6) Uani 1 1 d . . . . .
Se10 Se 0.1973(2) -0.16873(18) 0.39306(12) 0.0552(6) Uani 1 1 d . . . . .
Se11 Se 0.3832(2) 0.15500(13) 0.29380(11) 0.0425(5) Uani 1 1 d . . . . .
Se12 Se 0.47192(17) -0.12768(12) 0.25492(11) 0.0360(4) Uani 1 1 d . . . . .
Se13 Se 0.5451(2) 0.24800(15) 0.14436(13) 0.0526(5) Uani 1 1 d . . . . .
Se14 Se 0.7211(2) 0.25208(19) 0.04495(15) 0.0686(7) Uani 1 1 d . . . . .
Se15 Se 0.6349(3) 0.1261(2) -0.00583(16) 0.0870(9) Uani 1 1 d . . . . .
Se16 Se 0.5878(3) -0.00985(16) 0.10078(13) 0.0590(6) Uani 1 1 d . . . . .
O1 O 1.1350(11) 0.4506(11) 0.7439(8) 0.053(4) Uani 1 1 d . . . . .
O2 O 0.9436(11) 0.5324(9) 0.5986(6) 0.038(3) Uani 1 1 d . . . . .
O3 O 0.4843(11) -0.0533(9) 0.4158(6) 0.036(3) Uani 1 1 d . . . . .
O4 O 0.7061(12) 0.0533(9) 0.2514(7) 0.045(3) Uani 1 1 d . . . . .
N1 N 0.0929(14) 0.0782(11) 0.1362(8) 0.038(3) Uani 1 1 d . . . . .
N2 N 0.2367(12) 0.7423(9) 0.6210(8) 0.031(3) Uani 1 1 d . . . . .
N3 N 0.2304(12) 0.2563(10) 0.5819(9) 0.034(3) Uani 1 1 d . . . . .
N4 N 0.4240(17) 0.4022(12) 0.8861(9) 0.049(4) Uani 1 1 d . . . . .
C1 C 0.1304(17) 0.3451(16) 0.5630(13) 0.056(6) Uani 1 1 d . . . . .
H1A H 0.043101 0.314553 0.563785 0.083 Uiso 1 1 calc R U . . .
H1B H 0.162029 0.386930 0.513653 0.083 Uiso 1 1 calc R U . . .
H1C H 0.121072 0.391685 0.599446 0.083 Uiso 1 1 calc R U . . .
C2 C 0.2372(19) 0.1831(16) 0.5272(13) 0.060(6) Uani 1 1 d . . . . .
H2A H 0.317860 0.137088 0.529223 0.090 Uiso 1 1 calc R U . . .
H2B H 0.240928 0.226008 0.477211 0.090 Uiso 1 1 calc R U . . .
H2C H 0.157181 0.138649 0.539559 0.090 Uiso 1 1 calc R U . . .
C3 C 0.1927(18) 0.1938(17) 0.6556(12) 0.058(6) Uani 1 1 d . . . . .
H3A H 0.164289 0.241885 0.690376 0.087 Uiso 1 1 calc R U . . .
H3B H 0.269869 0.149999 0.670222 0.087 Uiso 1 1 calc R U . . .
H3C H 0.118354 0.147240 0.656042 0.087 Uiso 1 1 calc R U . . .
C4 C 0.3643(16) 0.3077(14) 0.5707(14) 0.056(6) Uani 1 1 d . . . . .
H4A H 0.359893 0.359748 0.603073 0.084 Uiso 1 1 calc R U . . .
H4B H 0.387566 0.344157 0.519012 0.084 Uiso 1 1 calc R U . . .
H4C H 0.432915 0.252755 0.582633 0.084 Uiso 1 1 calc R U . . .
C5 C 0.248(2) 0.6446(15) 0.5866(13) 0.059(6) Uani 1 1 d . . . . .
H5A H 0.227962 0.664454 0.536122 0.088 Uiso 1 1 calc R U . . .
H5B H 0.183753 0.591327 0.615995 0.088 Uiso 1 1 calc R U . . .
H5C H 0.339427 0.614423 0.585222 0.088 Uiso 1 1 calc R U . . .
C6 C 0.3441(18) 0.8193(16) 0.5834(11) 0.053(5) Uani 1 1 d . . . . .
H6A H 0.343458 0.876717 0.611264 0.079 Uiso 1 1 calc R U . . .
H6B H 0.327819 0.849857 0.533217 0.079 Uiso 1 1 calc R U . . .
H6C H 0.431649 0.782065 0.580985 0.079 Uiso 1 1 calc R U . . .
C7 C 0.1016(17) 0.7957(16) 0.6153(12) 0.052(5) Uani 1 1 d . . . . .
H7A H 0.097394 0.862748 0.633591 0.078 Uiso 1 1 calc R U . . .
H7B H 0.031048 0.748232 0.645143 0.078 Uiso 1 1 calc R U . . .
H7C H 0.088380 0.810794 0.563565 0.078 Uiso 1 1 calc R U . . .
C8 C 0.2476(17) 0.7082(14) 0.7010(10) 0.038(4) Uani 1 1 d . . . . .
H8A H 0.326299 0.660643 0.706148 0.057 Uiso 1 1 calc R U . . .
H8B H 0.166325 0.670127 0.727453 0.057 Uiso 1 1 calc R U . . .
H8C H 0.257195 0.771271 0.721980 0.057 Uiso 1 1 calc R U . . .
C9 C 0.023(3) 0.043(2) 0.0803(17) 0.099(9) Uiso 1 1 d . . . . .
H9A H -0.065621 0.015573 0.104372 0.148 Uiso 1 1 calc R U . . .
H9B H 0.076874 -0.012832 0.059441 0.148 Uiso 1 1 calc R U . . .
H9C H 0.012061 0.104562 0.040593 0.148 Uiso 1 1 calc R U . . .
C10 C 0.129(3) -0.018(2) 0.1873(16) 0.089(8) Uiso 1 1 d . . . . .
H10A H 0.109744 -0.005314 0.238079 0.134 Uiso 1 1 calc R U . . .
H10B H 0.225380 -0.034113 0.174672 0.134 Uiso 1 1 calc R U . . .
H10C H 0.076983 -0.078324 0.183302 0.134 Uiso 1 1 calc R U . . .
C11 C 0.216(3) 0.132(2) 0.0960(17) 0.096(9) Uiso 1 1 d . . . . .
H11A H 0.194132 0.186688 0.054502 0.144 Uiso 1 1 calc R U . . .
H11B H 0.279911 0.079768 0.077204 0.144 Uiso 1 1 calc R U . . .
H11C H 0.256057 0.166420 0.129425 0.144 Uiso 1 1 calc R U . . .
C12 C 0.010(3) 0.157(2) 0.1698(16) 0.090(8) Uiso 1 1 d . . . . .
H12A H 0.066418 0.212061 0.177406 0.135 Uiso 1 1 calc R U . . .
H12B H -0.040257 0.121803 0.217584 0.135 Uiso 1 1 calc R U . . .
H12C H -0.053970 0.189490 0.137292 0.135 Uiso 1 1 calc R U . . .
C13 C 0.374(4) 0.421(3) 0.9610(19) 0.119(11) Uiso 1 1 d . . . . .
H13A H 0.444914 0.453530 0.978809 0.178 Uiso 1 1 calc R U . . .
H13B H 0.348622 0.353110 0.994195 0.178 Uiso 1 1 calc R U . . .
H13C H 0.295550 0.469656 0.959985 0.178 Uiso 1 1 calc R U . . .
C14 C 0.358(3) 0.476(3) 0.8368(18) 0.113(11) Uiso 1 1 d . . . . .
H14A H 0.400872 0.545949 0.827408 0.169 Uiso 1 1 calc R U . . .
H14B H 0.263373 0.483337 0.858571 0.169 Uiso 1 1 calc R U . . .
H14C H 0.364096 0.451197 0.790176 0.169 Uiso 1 1 calc R U . . .
C15 C 0.372(4) 0.294(3) 0.887(2) 0.140(14) Uiso 1 1 d . . . . .
H15A H 0.273108 0.297040 0.895199 0.210 Uiso 1 1 calc R U . . .
H15B H 0.403300 0.241451 0.926042 0.210 Uiso 1 1 calc R U . . .
H15C H 0.404241 0.273765 0.838788 0.210 Uiso 1 1 calc R U . . .
C16 C 0.566(4) 0.416(3) 0.877(2) 0.135(13) Uiso 1 1 d . . . . .
H16A H 0.603489 0.430435 0.824563 0.203 Uiso 1 1 calc R U . . .
H16B H 0.607453 0.351196 0.902188 0.203 Uiso 1 1 calc R U . . .
H16C H 0.582885 0.476780 0.899171 0.203 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
Mo1 O1 1.700(12) . ?
Mo1 Se5 2.452(2) . ?
Mo1 Se4' 2.467(6) . ?
Mo1 Se6 2.470(3) . ?
Mo1 Se1 2.537(3) . ?
Mo1 Se4 2.601(5) . ?
Mo1 Mo2 2.860(2) . ?
Mo2 O2 1.688(11) . ?
Mo2 Se6 2.444(2) . ?
Mo2 Se5 2.449(2) . ?
Mo2 Se8 2.516(2) . ?
Mo2 Se7 2.543(2) . ?
Mo3 O3 1.680(10) . ?
Mo3 Se11 2.420(2) . ?
Mo3 Se12 2.430(2) . ?
Mo3 Se10 2.527(2) . ?
Mo3 Se9 2.534(2) . ?
Mo3 Mo4 2.884(2) . ?
Mo4 O4 1.677(12) . ?
Mo4 Se11 2.490(2) . ?
Mo4 Se12 2.504(2) . ?
Mo4 Se16 2.520(3) . ?
Mo4 Se13 2.555(2) . ?
Se1 Se4' 2.291(6) . ?
Se1 Se2 2.340(7) . ?
Se2 Se4' 1.436(7) . ?
Se2 Se4 2.359(6) . ?
Se2 Se4 2.690(8) 2_767 ?
Se4 Se4' 1.086(6) . ?
Se7 Se8 2.357(3) . ?
Se9 Se10 2.329(3) . ?
Se13 Se14 2.337(3) . ?
Se14 Se15 2.301(4) . ?
Se15 Se16 2.365(4) . ?
N1 C12 1.45(3) . ?
N1 C11 1.47(3) . ?
N1 C10 1.47(3) . ?
N1 C9 1.51(3) . ?
N2 C6 1.49(2) . ?
N2 C8 1.49(2) . ?
N2 C7 1.50(2) . ?
N2 C5 1.51(2) . ?
N3 C3 1.45(2) . ?
N3 C4 1.498(19) . ?
N3 C1 1.51(2) . ?
N3 C2 1.51(2) . ?
N4 C14 1.41(3) . ?
N4 C16 1.43(4) . ?
N4 C13 1.47(4) . ?
N4 C15 1.50(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

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
O1 Mo1 Se5 108.0(5) . . ?
O1 Mo1 Se4' 110.2(5) . . ?
Se5 Mo1 Se4' 129.61(15) . . ?
O1 Mo1 Se6 108.7(4) . . ?
Se5 Mo1 Se6 103.40(9) . . ?
Se4' Mo1 Se6 94.26(15) . . ?
O1 Mo1 Se1 106.4(4) . . ?
Se5 Mo1 Se1 84.01(10) . . ?
Se4' Mo1 Se1 54.47(15) . . ?
Se6 Mo1 Se1 139.49(11) . . ?
O1 Mo1 Se4 108.8(5) . . ?
Se5 Mo1 Se4 142.48(14) . . ?
Se4' Mo1 Se4 24.58(14) . . ?
Se6 Mo1 Se4 71.27(11) . . ?
Se1 Mo1 Se4 78.88(12) . . ?
O1 Mo1 Mo2 101.5(4) . . ?
Se5 Mo1 Mo2 54.27(6) . . ?
Se4' Mo1 Mo2 141.41(15) . . ?
Se6 Mo1 Mo2 53.98(6) . . ?
Se1 Mo1 Mo2 135.39(10) . . ?
Se4 Mo1 Mo2 123.45(12) . . ?
O2 Mo2 Se6 106.9(4) . . ?
O2 Mo2 Se5 110.5(4) . . ?
Se6 Mo2 Se5 104.26(9) . . ?
O2 Mo2 Se8 109.6(4) . . ?
Se6 Mo2 Se8 88.41(8) . . ?
Se5 Mo2 Se8 131.82(9) . . ?
O2 Mo2 Se7 106.0(4) . . ?
Se6 Mo2 Se7 137.59(9) . . ?
Se5 Mo2 Se7 88.27(9) . . ?
Se8 Mo2 Se7 55.52(7) . . ?
O2 Mo2 Mo1 102.2(4) . . ?
Se6 Mo2 Mo1 54.84(7) . . ?
Se5 Mo2 Mo1 54.35(6) . . ?
Se8 Mo2 Mo1 137.32(9) . . ?
Se7 Mo2 Mo1 139.39(9) . . ?
O3 Mo3 Se11 109.5(4) . . ?
O3 Mo3 Se12 108.1(4) . . ?
Se11 Mo3 Se12 105.19(9) . . ?
O3 Mo3 Se10 108.4(4) . . ?
Se11 Mo3 Se10 133.23(9) . . ?
Se12 Mo3 Se10 87.75(8) . . ?
O3 Mo3 Se9 107.4(4) . . ?
Se11 Mo3 Se9 88.09(8) . . ?
Se12 Mo3 Se9 134.77(9) . . ?
Se10 Mo3 Se9 54.80(8) . . ?
O3 Mo3 Mo4 101.7(4) . . ?
Se11 Mo3 Mo4 55.16(6) . . ?
Se12 Mo3 Mo4 55.42(6) . . ?
Se10 Mo3 Mo4 138.42(8) . . ?
Se9 Mo3 Mo4 139.27(8) . . ?
O4 Mo4 Se11 111.1(5) . . ?
O4 Mo4 Se12 106.1(4) . . ?
Se11 Mo4 Se12 100.96(8) . . ?
O4 Mo4 Se16 111.0(5) . . ?
Se11 Mo4 Se16 137.24(9) . . ?
Se12 Mo4 Se16 74.48(8) . . ?
O4 Mo4 Se13 104.7(4) . . ?
Se11 Mo4 Se13 73.95(8) . . ?
Se12 Mo4 Se13 148.47(9) . . ?
Se16 Mo4 Se13 88.26(9) . . ?
O4 Mo4 Mo3 101.2(4) . . ?
Se11 Mo4 Mo3 52.90(6) . . ?
Se12 Mo4 Mo3 53.04(6) . . ?
Se16 Mo4 Mo3 124.26(8) . . ?
Se13 Mo4 Mo3 126.29(8) . . ?
Se4' Se1 Se2 36.11(18) . . ?
Se4' Se1 Mo1 61.22(15) . . ?
Se2 Se1 Mo1 96.40(15) . . ?
Se4' Se2 Se1 70.1(3) . . ?
Se4' Se2 Se4 17.9(3) . . ?
Se1 Se2 Se4 88.0(2) . . ?
Se4' Se2 Se4 116.9(4) . 2_767 ?
Se1 Se2 Se4 172.8(3) . 2_767 ?
Se4 Se2 Se4 99.0(2) . 2_767 ?
Se4' Se4 Se2 24.0(3) . . ?
Se4' Se4 Mo1 70.8(4) . . ?
Se2 Se4 Mo1 94.2(2) . . ?
Se4' Se4 Se2 104.9(4) . 2_767 ?
Se2 Se4 Se2 81.0(2) . 2_767 ?
Mo1 Se4 Se2 165.7(3) . 2_767 ?
Se4 Se4' Se2 138.1(6) . . ?
Se4 Se4' Se1 148.1(5) . . ?
Se2 Se4' Se1 73.8(3) . . ?
Se4 Se4' Mo1 84.6(4) . . ?
Se2 Se4' Mo1 135.9(4) . . ?
Se1 Se4' Mo1 64.31(16) . . ?
Mo2 Se5 Mo1 71.38(7) . . ?
Mo2 Se6 Mo1 71.17(7) . . ?
Se8 Se7 Mo2 61.66(7) . . ?
Se7 Se8 Mo2 62.82(7) . . ?
Se10 Se9 Mo3 62.45(7) . . ?
Se9 Se10 Mo3 62.75(8) . . ?
Mo3 Se11 Mo4 71.94(7) . . ?
Mo3 Se12 Mo4 71.54(7) . . ?
Se14 Se13 Mo4 103.81(10) . . ?
Se15 Se14 Se13 95.97(13) . . ?
Se14 Se15 Se16 99.50(14) . . ?
Se15 Se16 Mo4 113.39(11) . . ?
C12 N1 C11 106.8(19) . . ?
C12 N1 C10 115.8(19) . . ?
C11 N1 C10 109.1(19) . . ?
C12 N1 C9 109.3(19) . . ?
C11 N1 C9 107.4(19) . . ?
C10 N1 C9 108.1(19) . . ?
C6 N2 C8 110.0(13) . . ?
C6 N2 C7 109.3(14) . . ?
C8 N2 C7 108.4(14) . . ?
C6 N2 C5 110.9(15) . . ?
C8 N2 C5 108.6(14) . . ?
C7 N2 C5 109.5(14) . . ?
C3 N3 C4 113.1(15) . . ?
C3 N3 C1 112.4(15) . . ?
C4 N3 C1 106.5(13) . . ?
C3 N3 C2 108.4(15) . . ?
C4 N3 C2 108.2(14) . . ?
C1 N3 C2 108.1(15) . . ?
C14 N4 C16 115(2) . . ?
C14 N4 C13 107(2) . . ?
C16 N4 C13 104(2) . . ?
C14 N4 C15 106(2) . . ?
C16 N4 C15 119(3) . . ?
C13 N4 C15 104(2) . . ?
N3 C1 H1A 109.5 . . ?
N3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N3 C2 H2A 109.5 . . ?
N3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N3 C3 H3A 109.5 . . ?
N3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N3 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C13 H13A 109.5 . . ?
N4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

_refine_diff_density_max         3.667
_refine_diff_density_min         -2.017
_refine_diff_density_rms         0.277

####################################################################### 
# 
# 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_JRM_6_39_19
_database_code_depnum_ccdc_archive 'CCDC 2155514'
_audit_update_record             
;
2022-02-28 deposited with the CCDC.	2022-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H27 Mo2 N3 O2 Se6'
_chemical_formula_weight         886.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_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+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   18.614(10)
_cell_length_b                   11.422(6)
_cell_length_c                   11.422
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2428.6(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6604
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      26.3

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    2.426
_exptl_crystal_F_000             1648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    10.033
_shelx_estimated_absorpt_T_min   0.239
_shelx_estimated_absorpt_T_max   0.501
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6496
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II Quasar CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14218
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.783
_diffrn_reflns_theta_max         26.509
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             4806
_reflns_number_gt                4517
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.815
_reflns_Friedel_fraction_max     0.906
_reflns_Friedel_fraction_full    0.922

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Diamond 3.2'
_computing_publication_material  WinGX
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0330P)²+8.5418P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.028(15)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4806
_refine_ls_number_parameters     218
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0847
_refine_ls_wR_factor_gt          0.0837
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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
Mo1 Mo 0.50819(4) 0.76019(7) 0.51634(9) 0.01789(19) Uani 1 1 d . . . . .
Mo2 Mo 0.59990(4) 0.72638(8) 0.71713(8) 0.01870(19) Uani 1 1 d . . . . .
Se1 Se 0.52887(6) 0.57520(8) 0.61890(9) 0.0224(2) Uani 1 1 d . . . . .
Se2 Se 0.55053(6) 0.91326(9) 0.64902(10) 0.0264(3) Uani 1 1 d . . . . .
Se3 Se 0.40136(6) 0.89097(12) 0.46934(11) 0.0387(3) Uani 1 1 d . . . . .
Se4 Se 0.38408(6) 0.68630(12) 0.46527(12) 0.0368(3) Uani 1 1 d . . . . .
Se5 Se 0.58361(6) 0.60727(12) 0.90169(10) 0.0352(3) Uani 1 1 d . . . . .
Se6 Se 0.60335(7) 0.81096(14) 0.92285(11) 0.0443(4) Uani 1 1 d . . . . .
O1 O 0.5619(4) 0.7589(6) 0.3975(7) 0.0239(16) Uani 1 1 d . . . . .
O2 O 0.6851(4) 0.7142(7) 0.6679(7) 0.0288(17) Uani 1 1 d . . . . .
N1 N 0.6830(5) 1.0038(7) 0.3164(8) 0.024(2) Uani 1 1 d . . . . .
N2 N 0.6824(5) 0.5048(7) 0.2986(8) 0.0223(19) Uani 1 1 d . . . . .
N3 N 0.8291(7) 0.2399(10) 0.0803(10) 0.042(3) Uani 1 1 d . . . . .
C1 C 0.7361(8) 1.0934(12) 0.2717(14) 0.053(4) Uani 1 1 d . . . . .
H1A H 0.717138 1.129898 0.200438 0.079 Uiso 1 1 calc R U . . .
H1B H 0.781832 1.054742 0.253975 0.079 Uiso 1 1 calc R U . . .
H1C H 0.743736 1.153512 0.331560 0.079 Uiso 1 1 calc R U . . .
C2 C 0.6127(6) 1.0595(10) 0.3300(11) 0.031(3) Uani 1 1 d . . . . .
H2A H 0.580137 1.006073 0.371241 0.046 Uiso 1 1 calc R U . . .
H2B H 0.592856 1.077726 0.252643 0.046 Uiso 1 1 calc R U . . .
H2C H 0.617924 1.131856 0.375242 0.046 Uiso 1 1 calc R U . . .
C3 C 0.6792(8) 0.9078(10) 0.2281(12) 0.042(3) Uani 1 1 d . . . . .
H3A H 0.649012 0.844338 0.258218 0.062 Uiso 1 1 calc R U . . .
H3B H 0.727692 0.877949 0.212835 0.062 Uiso 1 1 calc R U . . .
H3C H 0.658541 0.938066 0.155246 0.062 Uiso 1 1 calc R U . . .
C4 C 0.7073(6) 0.9562(12) 0.4296(11) 0.041(3) Uani 1 1 d . . . . .
H4A H 0.717986 1.020816 0.483267 0.062 Uiso 1 1 calc R U . . .
H4B H 0.750766 0.909199 0.417559 0.062 Uiso 1 1 calc R U . . .
H4C H 0.669471 0.906922 0.463095 0.062 Uiso 1 1 calc R U . . .
C5 C 0.6521(6) 0.5823(9) 0.2069(11) 0.029(2) Uani 1 1 d . . . . .
H5A H 0.691328 0.620963 0.164709 0.044 Uiso 1 1 calc R U . . .
H5B H 0.621390 0.641545 0.243551 0.044 Uiso 1 1 calc R U . . .
H5C H 0.623622 0.535558 0.151994 0.044 Uiso 1 1 calc R U . . .
C6 C 0.6258(8) 0.4197(13) 0.3405(14) 0.050(4) Uani 1 1 d . . . . .
H6A H 0.587291 0.462741 0.380000 0.075 Uiso 1 1 calc R U . . .
H6B H 0.647519 0.363944 0.395347 0.075 Uiso 1 1 calc R U . . .
H6C H 0.606024 0.377159 0.273355 0.075 Uiso 1 1 calc R U . . .
C7 C 0.7104(6) 0.5756(13) 0.3985(11) 0.043(3) Uani 1 1 d . . . . .
H7A H 0.744841 0.633555 0.369262 0.065 Uiso 1 1 calc R U . . .
H7B H 0.734355 0.523892 0.454769 0.065 Uiso 1 1 calc R U . . .
H7C H 0.670411 0.615867 0.437121 0.065 Uiso 1 1 calc R U . . .
C8 C 0.7420(6) 0.4359(10) 0.2464(11) 0.032(3) Uani 1 1 d . . . . .
H8A H 0.722914 0.384648 0.185036 0.048 Uiso 1 1 calc R U . . .
H8B H 0.764871 0.388328 0.307268 0.048 Uiso 1 1 calc R U . . .
H8C H 0.777535 0.489329 0.212388 0.048 Uiso 1 1 calc R U . . .
C9 C 0.9588(7) 0.2426(10) 0.1652(13) 0.039(3) Uani 1 1 d . . . . .
H9A H 0.961941 0.183548 0.227269 0.058 Uiso 1 1 calc R U . . .
H9B H 0.969937 0.319898 0.197804 0.058 Uiso 1 1 calc R U . . .
H9C H 0.993328 0.223833 0.103212 0.058 Uiso 1 1 calc R U . . .
C10 C 0.8857(7) 0.2434(9) 0.1164(10) 0.028(2) 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
Mo1 O1 1.686(7) . ?
Mo1 Se2 2.4444(16) . ?
Mo1 Se1 2.4465(16) . ?
Mo1 Se4 2.5278(18) . ?
Mo1 Se3 2.5445(17) . ?
Mo1 Mo2 2.8850(14) . ?
Mo2 O2 1.689(7) . ?
Mo2 Se1 2.4473(15) . ?
Mo2 Se2 2.4507(17) . ?
Mo2 Se5 2.5273(15) . ?
Mo2 Se6 2.5415(15) . ?
Se3 Se4 2.360(2) . ?
Se5 Se6 2.368(2) . ?
N1 C2 1.463(14) . ?
N1 C4 1.474(14) . ?
N1 C3 1.491(14) . ?
N1 C1 1.512(14) . ?
N2 C5 1.482(13) . ?
N2 C8 1.484(14) . ?
N2 C7 1.492(14) . ?
N2 C6 1.512(14) . ?
N3 C10 1.132(16) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.471(18) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?

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
O1 Mo1 Se2 108.3(2) . . ?
O1 Mo1 Se1 106.5(2) . . ?
Se2 Mo1 Se1 105.67(6) . . ?
O1 Mo1 Se4 110.7(3) . . ?
Se2 Mo1 Se4 132.57(5) . . ?
Se1 Mo1 Se4 88.05(5) . . ?
O1 Mo1 Se3 107.4(3) . . ?
Se2 Mo1 Se3 87.87(6) . . ?
Se1 Mo1 Se3 136.98(5) . . ?
Se4 Mo1 Se3 55.47(6) . . ?
O1 Mo1 Mo2 106.7(3) . . ?
Se2 Mo1 Mo2 53.99(4) . . ?
Se1 Mo1 Mo2 53.89(4) . . ?
Se4 Mo1 Mo2 132.81(5) . . ?
Se3 Mo1 Mo2 135.13(5) . . ?
O2 Mo2 Se1 107.3(3) . . ?
O2 Mo2 Se2 108.6(3) . . ?
Se1 Mo2 Se2 105.46(6) . . ?
O2 Mo2 Se5 110.2(3) . . ?
Se1 Mo2 Se5 86.43(5) . . ?
Se2 Mo2 Se5 133.52(6) . . ?
O2 Mo2 Se6 108.4(3) . . ?
Se1 Mo2 Se6 134.89(5) . . ?
Se2 Mo2 Se6 88.39(6) . . ?
Se5 Mo2 Se6 55.69(6) . . ?
O2 Mo2 Mo1 107.6(3) . . ?
Se1 Mo2 Mo1 53.87(4) . . ?
Se2 Mo2 Mo1 53.79(4) . . ?
Se5 Mo2 Mo1 131.62(5) . . ?
Se6 Mo2 Mo1 134.36(5) . . ?
Mo1 Se1 Mo2 72.25(5) . . ?
Mo1 Se2 Mo2 72.22(5) . . ?
Se4 Se3 Mo1 61.91(5) . . ?
Se3 Se4 Mo1 62.63(4) . . ?
Se6 Se5 Mo2 62.46(5) . . ?
Se5 Se6 Mo2 61.85(5) . . ?
C2 N1 C4 110.0(9) . . ?
C2 N1 C3 110.5(9) . . ?
C4 N1 C3 109.6(9) . . ?
C2 N1 C1 109.1(9) . . ?
C4 N1 C1 110.2(10) . . ?
C3 N1 C1 107.4(10) . . ?
C5 N2 C8 108.5(9) . . ?
C5 N2 C7 110.4(9) . . ?
C8 N2 C7 109.5(9) . . ?
C5 N2 C6 110.0(9) . . ?
C8 N2 C6 107.9(9) . . ?
C7 N2 C6 110.5(10) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 C9 177.4(13) . . ?

_refine_diff_density_max         2.00
_refine_diff_density_min         -0.75
_refine_diff_density_rms         0.14

