# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_str2163
_database_code_depnum_ccdc_archive 'CCDC 2210042'
loop_
_audit_author_name
_audit_author_address
'Maria Gutierrez'
;Universitat Jaume I
Spain
;
_audit_update_record             
;
2022-09-28 deposited with the CCDC.	2023-02-16 downloaded from the CCDC.
;
_audit_creation_date             2021-09-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C18 H33 Cl3 Mo3 N9 S4, Cl, C H4 O'
_chemical_formula_sum            'C19 H37 Cl4 Mo3 N9 O S4'
_chemical_formula_weight         965.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Mo S Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   9.67045(18)
_cell_length_b                   12.8501(2)
_cell_length_c                   13.6166(3)
_cell_angle_alpha                79.6676(15)
_cell_angle_beta                 86.3570(15)
_cell_angle_gamma                88.6075(14)
_cell_volume                     1661.14(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16202
_cell_measurement_temperature    200.00(14)
_cell_measurement_theta_max      71.6760
_cell_measurement_theta_min      4.2960
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.717
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dull brown'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.075
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30528
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.663
_diffrn_reflns_theta_min         3.496
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4051
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  31.00   0.30    1.00    --  -42.87  37.00 -30.00  170
  2  ω    -87.00  -6.00   0.30    1.00    --  -42.87 125.00  30.00  270
  3  ω   -131.00  44.20   0.30    1.00    --  -42.87   0.00  30.00  584
  4  ω     -5.00  37.00   0.30    1.00    --  -42.87  19.00-120.00  140
  5  ω     27.00  99.00   0.30    1.00    --   42.87-125.00 -90.00  240
  6  ω     26.00  56.00   0.30    3.00    --  102.61 -30.00 150.00  100
  7  ω     26.00  56.00   0.30    3.00    --  102.61 -30.00  90.00  100
  8  ω     20.00 105.20   0.30    3.00    --  102.61 -94.00 -90.00  284
  9  ω     29.00 113.00   0.30    3.00    --  102.61-125.00 -90.00  280
 10  ω     30.00  93.00   0.30    3.00    --  102.61 -61.00 150.00  210
 11  ω     30.00  93.00   0.30    3.00    --  102.61 -61.00 -30.00  210
 12  ω     26.00  56.00   0.30    3.00    --  102.61 -30.00-150.00  100
 13  ω     20.00 105.20   0.30    3.00    --  102.61 -94.00 150.00  284
 14  ω     26.00  56.00   0.30    3.00    --  102.61 -30.00 -90.00  100
 15  ω     20.00 105.20   0.30    3.00    --  102.61 -94.00  90.00  284
 16  ω     20.00 105.20   0.30    3.00    --  102.61 -94.00 -30.00  284
 17  ω     50.00 177.20   0.30    3.00    --  102.61  15.00  60.00  424
 18  ω     97.00 175.00   0.30    3.00    --  102.61 125.00-120.00  260
 19  ω     26.00  56.00   0.30    3.00    --  102.61 -30.00-120.00  100
 20  ω     30.00  72.00   0.30    3.00    --  102.61 -45.00 -90.00  140
 21  ω     29.00 113.00   0.30    3.00    --  102.61-125.00  60.00  280
 22  ω     26.00  56.00   0.30    3.00    --  102.61 -30.00  60.00  100
 23  ω     26.00  56.00   0.30    3.00    --  102.61 -30.00 120.00  100
 24  ω     26.00  56.00   0.30    3.00    --  102.61 -30.00   0.00  100
 25  ω   -116.00 -15.80   0.30    1.00    --  -42.87 -57.00  90.00  334
 26  ω   -116.00 -15.80   0.30    1.00    --  -42.87 -57.00-180.00  334
 27  ω   -116.00 -15.80   0.30    1.00    --  -42.87 -57.00 -90.00  334
 28  ω   -116.00 -15.80   0.30    1.00    --  -42.87 -57.00   0.00  334
 29  ω     -5.00  37.00   0.30    1.00    --  -42.87  19.00  60.00  140
 30  ω     74.00 174.20   0.30    3.00    --  102.61  61.00 -60.00  334
 31  ω     74.00 174.20   0.30    3.00    --  102.61  61.00  30.00  334
 32  ω     50.00 177.20   0.30    3.00    --  102.61  15.00-120.00  424
 33  ω     74.00 174.20   0.30    3.00    --  102.61  61.00-180.00  334
 34  ω     74.00 174.20   0.30    3.00    --  102.61  61.00-120.00  334
 35  ω     74.00 174.20   0.30    3.00    --  102.61  61.00  60.00  334
 36  ω     74.00 172.10   0.30    3.00    --  102.61  61.00  90.00  327
 37  ω     74.00 174.20   0.30    3.00    --  102.61  61.00 120.00  334
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1303164000
_diffrn_orient_matrix_UB_12      -0.0388811000
_diffrn_orient_matrix_UB_13      0.0559637000
_diffrn_orient_matrix_UB_21      -0.0633596000
_diffrn_orient_matrix_UB_22      0.0390253000
_diffrn_orient_matrix_UB_23      0.0937923000
_diffrn_orient_matrix_UB_31      -0.0669995000
_diffrn_orient_matrix_UB_32      -0.1087132000
_diffrn_orient_matrix_UB_33      0.0366735000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5906
_reflns_number_total             6409
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         6409
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0267
_refine_ls_restrained_S_all      1.044
_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)+(0.0369P)²+1.9668P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0684
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1), N7(H7), N4(H4)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C8(H8a,H8b), C14(H14a,H14b)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C4(H4a), C11(H11), C5(H5), C16(H16), C17(H17)
2.d Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C13(H13a,H13b,H13c), C6(H6a,H6b,H6c), C7(H7a,H7b,H7c),
 C12(H12a,H12b,H12c), C18(H18a,H18b,H18c), C19(H19a,H19b,H19c)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1d)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Mo1 Mo 0.06669(2) 0.79015(2) 0.78531(2) 0.02633(7) Uani 1 1 d . . . . .
Mo2 Mo 0.26017(2) 0.74751(2) 0.92809(2) 0.02578(7) Uani 1 1 d . . . . .
Mo3 Mo 0.26839(2) 0.63639(2) 0.77246(2) 0.02728(7) Uani 1 1 d . . . . .
Cl1 Cl -0.13046(7) 0.83187(6) 0.90410(5) 0.03534(16) Uani 1 1 d . . . . .
Cl2 Cl 0.33898(8) 0.59741(6) 1.05690(6) 0.03908(17) Uani 1 1 d . . . . .
Cl3 Cl 0.12567(8) 0.51632(6) 0.69825(6) 0.04101(18) Uani 1 1 d . . . . .
S1 S 0.09087(7) 0.63208(6) 0.89849(5) 0.02788(15) Uani 1 1 d . . . . .
S2 S 0.20005(8) 0.91028(6) 0.84098(6) 0.03179(16) Uani 1 1 d . . . . .
S3 S 0.44840(7) 0.72041(6) 0.82542(6) 0.03195(16) Uani 1 1 d . . . . .
S4 S 0.20907(8) 0.77275(6) 0.64896(5) 0.03320(16) Uani 1 1 d . . . . .
N1 N -0.1141(2) 0.7172(2) 0.72049(18) 0.0300(5) Uani 1 1 d . . . . .
H1 H -0.0737 0.6929 0.6606 0.036 Uiso 1 1 calc R . . . .
N2 N -0.0279(3) 0.9229(2) 0.68458(19) 0.0323(6) Uani 1 1 d . . . . .
N3 N -0.1922(3) 0.9856(2) 0.5871(2) 0.0395(6) Uani 1 1 d . . . . .
N4 N 0.1175(3) 0.7905(2) 1.05913(19) 0.0355(6) Uani 1 1 d . . . . .
H4 H 0.0308 0.8160 1.0290 0.043 Uiso 1 1 calc R . . . .
N5 N 0.3914(3) 0.8349(2) 1.00985(19) 0.0304(5) Uani 1 1 d . . . . .
N6 N 0.4231(3) 0.9118(2) 1.1368(2) 0.0416(7) Uani 1 1 d . . . . .
N7 N 0.3492(3) 0.4742(2) 0.8496(2) 0.0341(6) Uani 1 1 d . . . . .
H7 H 0.4256 0.4901 0.8883 0.041 Uiso 1 1 calc R . . . .
N8 N 0.4311(3) 0.5882(2) 0.6683(2) 0.0369(6) Uani 1 1 d . . . . .
N9 N 0.5811(3) 0.4719(3) 0.6254(2) 0.0524(8) Uani 1 1 d . . . . .
C1 C -0.1889(3) 0.6249(3) 0.7786(3) 0.0391(7) Uani 1 1 d . . . . .
H1A H -0.1255 0.5662 0.7927 0.059 Uiso 1 1 calc GR . . . .
H1B H -0.2617 0.6062 0.7406 0.059 Uiso 1 1 calc GR . . . .
H1C H -0.2279 0.6424 0.8403 0.059 Uiso 1 1 calc GR . . . .
C2 C -0.2195(3) 0.7994(3) 0.6831(2) 0.0370(7) Uani 1 1 d . . . . .
H2A H -0.2649 0.7795 0.6279 0.044 Uiso 1 1 calc R . . . .
H2B H -0.2893 0.8063 0.7360 0.044 Uiso 1 1 calc R . . . .
C3 C -0.1472(3) 0.9010(3) 0.6496(2) 0.0338(7) Uani 1 1 d . . . . .
C4 C 0.0054(3) 1.0224(3) 0.6443(2) 0.0384(7) Uani 1 1 d . . . . .
H4A H 0.0841 1.0573 0.6562 0.046 Uiso 1 1 calc R . . . .
C5 C -0.0953(4) 1.0643(3) 0.5827(3) 0.0431(8) Uani 1 1 d . . . . .
H5 H -0.0985 1.1323 0.5452 0.052 Uiso 1 1 calc R . . . .
C6 C -0.3204(4) 0.9928(3) 0.5333(3) 0.0504(9) Uani 1 1 d . . . . .
H6A H -0.3002 0.9756 0.4681 0.076 Uiso 1 1 calc GR . . . .
H6B H -0.3577 1.0634 0.5267 0.076 Uiso 1 1 calc GR . . . .
H6C H -0.3868 0.9440 0.5700 0.076 Uiso 1 1 calc GR . . . .
C7 C 0.0755(4) 0.7073(4) 1.1448(3) 0.0518(9) Uani 1 1 d . . . . .
H7A H 0.0449 0.6466 1.1206 0.078 Uiso 1 1 calc GR . . . .
H7B H 0.0013 0.7336 1.1842 0.078 Uiso 1 1 calc GR . . . .
H7C H 0.1530 0.6878 1.1852 0.078 Uiso 1 1 calc GR . . . .
C8 C 0.1737(4) 0.8836(3) 1.0936(3) 0.0441(8) Uani 1 1 d . . . . .
H8A H 0.1437 0.8832 1.1630 0.053 Uiso 1 1 calc R . . . .
H8B H 0.1406 0.9486 1.0537 0.053 Uiso 1 1 calc R . . . .
C9 C 0.3283(3) 0.8771(3) 1.0824(2) 0.0363(7) Uani 1 1 d . . . . .
C10 C 0.5308(3) 0.8437(3) 1.0165(2) 0.0350(7) Uani 1 1 d . . . . .
H10 H 0.5998 0.8212 0.9740 0.042 Uiso 1 1 calc R . . . .
C11 C 0.5510(3) 0.8908(3) 1.0957(3) 0.0427(8) Uani 1 1 d . . . . .
H11 H 0.6360 0.9059 1.1179 0.051 Uiso 1 1 calc R . . . .
C12 C 0.3972(5) 0.9646(4) 1.2225(3) 0.0580(11) Uani 1 1 d . . . . .
H12A H 0.4173 1.0385 1.2029 0.087 Uiso 1 1 calc GR . . . .
H12B H 0.4555 0.9337 1.2748 0.087 Uiso 1 1 calc GR . . . .
H12C H 0.3018 0.9564 1.2462 0.087 Uiso 1 1 calc GR . . . .
C13 C 0.2576(4) 0.4033(3) 0.9216(3) 0.0481(9) Uani 1 1 d . . . . .
H13A H 0.2240 0.4393 0.9746 0.072 Uiso 1 1 calc GR . . . .
H13B H 0.3086 0.3410 0.9490 0.072 Uiso 1 1 calc GR . . . .
H13C H 0.1806 0.3836 0.8880 0.072 Uiso 1 1 calc GR . . . .
C14 C 0.4139(4) 0.4131(3) 0.7752(3) 0.0424(8) Uani 1 1 d . . . . .
H14A H 0.4845 0.3652 0.8055 0.051 Uiso 1 1 calc R . . . .
H14B H 0.3443 0.3717 0.7519 0.051 Uiso 1 1 calc R . . . .
C15 C 0.4762(3) 0.4892(3) 0.6906(3) 0.0421(8) Uani 1 1 d . . . . .
C16 C 0.5099(4) 0.6370(3) 0.5864(3) 0.0454(8) Uani 1 1 d . . . . .
H16 H 0.5013 0.7072 0.5551 0.055 Uiso 1 1 calc R . . . .
C17 C 0.6027(4) 0.5648(4) 0.5592(3) 0.0560(11) Uani 1 1 d . . . . .
H17 H 0.6687 0.5762 0.5058 0.067 Uiso 1 1 calc R . . . .
C18 C 0.6558(5) 0.3721(5) 0.6257(4) 0.0812(17) Uani 1 1 d . . . . .
H18A H 0.7244 0.3642 0.6745 0.122 Uiso 1 1 calc GR . . . .
H18B H 0.7004 0.3716 0.5607 0.122 Uiso 1 1 calc GR . . . .
H18C H 0.5919 0.3146 0.6419 0.122 Uiso 1 1 calc GR . . . .
Cl4 Cl 0.66435(14) 0.80523(10) 0.36560(10) 0.0759(3) Uani 1 1 d . . . . .
O1 O 0.0958(3) 0.2709(3) 0.4983(2) 0.0620(7) Uani 1 1 d . . . . .
H1D H 0.1560 0.2443 0.5350 0.093 Uiso 1 1 calc GR . . . .
C19 C 0.0135(6) 0.3376(5) 0.5460(4) 0.0764(14) Uani 1 1 d . . . . .
H19A H -0.0555 0.3700 0.5024 0.115 Uiso 1 1 calc GR . . . .
H19B H 0.0696 0.3913 0.5634 0.115 Uiso 1 1 calc GR . . . .
H19C H -0.0310 0.2979 0.6056 0.115 Uiso 1 1 calc GR . . . .


_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 Mo3 2.7626(3) . ?
Mo1 Cl1 2.5315(7) . ?
Mo1 S1 2.3356(7) . ?
Mo1 S2 2.2938(8) . ?
Mo1 S4 2.2808(8) . ?
Mo1 N1 2.300(2) . ?
Mo1 N2 2.207(2) . ?
Mo2 Mo1 2.7587(3) . ?
Mo2 Mo3 2.7557(3) . ?
Mo2 Cl2 2.5025(7) . ?
Mo2 S1 2.3365(7) . ?
Mo2 S2 2.2931(8) . ?
Mo2 S3 2.2825(7) . ?
Mo2 N4 2.323(2) . ?
Mo2 N5 2.193(2) . ?
Mo3 Cl3 2.4792(8) . ?
Mo3 S1 2.3433(7) . ?
Mo3 S3 2.2904(7) . ?
Mo3 S4 2.2900(7) . ?
Mo3 N7 2.301(2) . ?
Mo3 N8 2.203(3) . ?
N1 C1 1.479(4) . ?
N1 C2 1.495(4) . ?
N2 C3 1.331(4) . ?
N2 C4 1.336(4) . ?
N3 C3 1.337(4) . ?
N3 C5 1.386(5) . ?
N3 C6 1.473(4) . ?
N4 C7 1.477(5) . ?
N4 C8 1.487(5) . ?
N5 C9 1.320(4) . ?
N5 C10 1.365(4) . ?
N6 C9 1.346(4) . ?
N6 C11 1.367(5) . ?
N6 C12 1.456(4) . ?
N7 C13 1.479(5) . ?
N7 C14 1.488(4) . ?
N8 C15 1.324(5) . ?
N8 C16 1.372(5) . ?
N9 C15 1.346(5) . ?
N9 C17 1.372(6) . ?
N9 C18 1.457(5) . ?
C3 C2 1.479(5) . ?
C4 C5 1.363(5) . ?
C9 C8 1.495(5) . ?
C10 C11 1.355(5) . ?
C15 C14 1.477(5) . ?
C16 C17 1.358(6) . ?
O1 C19 1.375(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
Mo2 Mo1 Mo3 59.881(8) . . ?
Cl1 Mo1 Mo2 95.602(18) . . ?
Cl1 Mo1 Mo3 139.43(2) . . ?
S1 Mo1 Mo2 53.824(18) . . ?
S1 Mo1 Mo3 53.940(18) . . ?
S1 Mo1 Cl1 85.62(3) . . ?
S2 Mo1 Mo2 53.015(19) . . ?
S2 Mo1 Mo3 98.11(2) . . ?
S2 Mo1 Cl1 88.99(3) . . ?
S2 Mo1 S1 105.51(3) . . ?
S2 Mo1 N1 161.24(7) . . ?
S4 Mo1 Mo2 98.09(2) . . ?
S4 Mo1 Mo3 52.967(19) . . ?
S4 Mo1 Cl1 165.78(3) . . ?
S4 Mo1 S1 105.60(3) . . ?
S4 Mo1 S2 96.17(3) . . ?
S4 Mo1 N1 91.14(7) . . ?
N1 Mo1 Mo2 142.81(6) . . ?
N1 Mo1 Mo3 100.08(6) . . ?
N1 Mo1 Cl1 80.16(7) . . ?
N1 Mo1 S1 88.99(6) . . ?
N2 Mo1 Mo2 141.54(7) . . ?
N2 Mo1 Mo3 137.79(7) . . ?
N2 Mo1 Cl1 81.94(7) . . ?
N2 Mo1 S1 161.07(7) . . ?
N2 Mo1 S2 88.53(7) . . ?
N2 Mo1 S4 84.95(7) . . ?
N2 Mo1 N1 74.90(9) . . ?
Mo3 Mo2 Mo1 60.130(8) . . ?
Cl2 Mo2 Mo1 139.54(2) . . ?
Cl2 Mo2 Mo3 96.18(2) . . ?
S1 Mo2 Mo1 53.795(17) . . ?
S1 Mo2 Mo3 54.038(19) . . ?
S1 Mo2 Cl2 85.82(3) . . ?
S2 Mo2 Mo1 53.038(19) . . ?
S2 Mo2 Mo3 98.32(2) . . ?
S2 Mo2 Cl2 165.11(3) . . ?
S2 Mo2 S1 105.51(3) . . ?
S2 Mo2 N4 86.20(7) . . ?
S3 Mo2 Mo1 98.34(2) . . ?
S3 Mo2 Mo3 53.073(19) . . ?
S3 Mo2 Cl2 89.76(3) . . ?
S3 Mo2 S1 105.84(3) . . ?
S3 Mo2 S2 96.22(3) . . ?
S3 Mo2 N4 163.47(7) . . ?
N4 Mo2 Mo1 96.16(6) . . ?
N4 Mo2 Mo3 142.87(7) . . ?
N4 Mo2 Cl2 84.31(7) . . ?
N4 Mo2 S1 89.13(7) . . ?
N5 Mo2 Mo1 138.47(7) . . ?
N5 Mo2 Mo3 142.29(7) . . ?
N5 Mo2 Cl2 80.78(7) . . ?
N5 Mo2 S1 159.80(7) . . ?
N5 Mo2 S2 85.65(7) . . ?
N5 Mo2 S3 89.24(7) . . ?
N5 Mo2 N4 74.61(9) . . ?
Mo2 Mo3 Mo1 59.989(8) . . ?
Cl3 Mo3 Mo1 96.90(2) . . ?
Cl3 Mo3 Mo2 140.95(2) . . ?
S1 Mo3 Mo1 53.683(18) . . ?
S1 Mo3 Mo2 53.810(18) . . ?
S1 Mo3 Cl3 87.22(3) . . ?
S3 Mo3 Mo1 98.03(2) . . ?
S3 Mo3 Mo2 52.811(19) . . ?
S3 Mo3 Cl3 164.38(3) . . ?
S3 Mo3 S1 105.36(3) . . ?
S3 Mo3 N7 91.23(7) . . ?
S4 Mo3 Mo1 52.66(2) . . ?
S4 Mo3 Mo2 97.95(2) . . ?
S4 Mo3 Cl3 89.17(3) . . ?
S4 Mo3 S1 105.05(3) . . ?
S4 Mo3 S3 96.26(3) . . ?
S4 Mo3 N7 160.46(7) . . ?
N7 Mo3 Mo1 143.89(7) . . ?
N7 Mo3 Mo2 100.94(7) . . ?
N7 Mo3 Cl3 79.29(7) . . ?
N7 Mo3 S1 90.21(7) . . ?
N8 Mo3 Mo1 141.51(8) . . ?
N8 Mo3 Mo2 135.62(7) . . ?
N8 Mo3 Cl3 82.55(8) . . ?
N8 Mo3 S1 162.61(8) . . ?
N8 Mo3 S3 82.92(7) . . ?
N8 Mo3 S4 88.89(8) . . ?
N8 Mo3 N7 74.12(10) . . ?
Mo1 S1 Mo2 72.38(2) . . ?
Mo1 S1 Mo3 72.38(2) . . ?
Mo2 S1 Mo3 72.15(2) . . ?
Mo2 S2 Mo1 73.95(2) . . ?
Mo2 S3 Mo3 74.12(2) . . ?
Mo1 S4 Mo3 74.37(2) . . ?
C1 N1 Mo1 121.00(18) . . ?
C1 N1 C2 107.9(2) . . ?
C2 N1 Mo1 111.32(18) . . ?
C3 N2 Mo1 114.9(2) . . ?
C3 N2 C4 108.3(3) . . ?
C4 N2 Mo1 136.7(2) . . ?
C3 N3 C5 107.1(3) . . ?
C3 N3 C6 126.1(3) . . ?
C5 N3 C6 126.9(3) . . ?
C7 N4 Mo2 119.8(2) . . ?
C7 N4 C8 111.1(3) . . ?
C8 N4 Mo2 109.72(19) . . ?
C9 N5 Mo2 116.2(2) . . ?
C9 N5 C10 107.6(3) . . ?
C10 N5 Mo2 135.1(2) . . ?
C9 N6 C11 107.4(3) . . ?
C9 N6 C12 127.3(3) . . ?
C11 N6 C12 125.2(3) . . ?
C13 N7 Mo3 120.3(2) . . ?
C13 N7 C14 108.7(3) . . ?
C14 N7 Mo3 111.16(19) . . ?
C15 N8 Mo3 115.8(2) . . ?
C15 N8 C16 107.6(3) . . ?
C16 N8 Mo3 136.4(3) . . ?
C15 N9 C17 107.4(3) . . ?
C15 N9 C18 125.6(4) . . ?
C17 N9 C18 127.0(4) . . ?
C3 C2 N1 108.1(2) . . ?
N2 C3 N3 109.6(3) . . ?
N2 C3 C2 123.1(3) . . ?
N3 C3 C2 127.2(3) . . ?
N2 C4 C5 108.6(3) . . ?
C4 C5 N3 106.4(3) . . ?
N4 C8 C9 107.9(3) . . ?
N5 C9 N6 109.7(3) . . ?
N5 C9 C8 121.0(3) . . ?
N6 C9 C8 129.2(3) . . ?
C11 C10 N5 108.1(3) . . ?
C10 C11 N6 107.1(3) . . ?
C15 C14 N7 108.0(3) . . ?
N8 C15 N9 109.9(4) . . ?
N8 C15 C14 122.2(3) . . ?
N9 C15 C14 127.9(3) . . ?
C17 C16 N8 108.0(4) . . ?
C16 C17 N9 107.2(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.495
_oxdiff_exptl_absorpt_empirical_full_min 0.853
####################################################################### 
# 
# 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_str2205
_database_code_depnum_ccdc_archive 'CCDC 2210047'
loop_
_audit_author_name
_audit_author_address
'Maria Gutierrez'
;Universitat Jaume I
Spain
;
_audit_update_record             
;
2022-09-28 deposited with the CCDC.	2023-02-16 downloaded from the CCDC.
;
_audit_creation_date             2021-11-05
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C15 H27 Cl3 Mo3 N9 S4, F6 P, C2 H3 N'
_chemical_formula_sum            'C17 H30 Cl3 F6 Mo3 N10 P S4'
_chemical_formula_weight         1041.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Cl Mo P F S'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.2357(3)
_cell_length_b                   12.7929(3)
_cell_length_c                   13.9167(4)
_cell_angle_alpha                68.076(3)
_cell_angle_beta                 84.513(2)
_cell_angle_gamma                81.883(2)
_cell_volume                     1671.76(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13864
_cell_measurement_temperature    200.00(14)
_cell_measurement_theta_max      29.4710
_cell_measurement_theta_min      3.7570
_exptl_absorpt_coefficient_mu    1.710
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dull greenish green'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.070
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.087
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34375
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.41
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4051
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00  21.00   0.40    6.00    --  -10.38  77.00  90.00  160
  2  ω    -15.00  31.00   0.40    6.00    --  -10.38 -99.00 -30.00  115
  3  ω    -61.00  39.00   0.40    6.00    --   11.24 -57.00-150.00  250
  4  ω    -42.00  44.00   0.40    6.00    --   11.24 -77.00 120.00  215
  5  ω    -17.00  83.00   0.40    6.00    --   11.24  57.00   0.00  250
  6  ω    -42.00  22.00   0.40    6.00    --  -10.38 -77.00-150.00  160
  7  ω    -42.00  22.00   0.40    6.00    --  -10.38 -77.00  60.00  160
  8  ω    -43.00  21.00   0.40    6.00    --  -10.38  77.00 -30.00  160
  9  ω    -63.00  35.00   0.40    6.00    --   11.24 -37.00-120.00  245
 10  ω    -13.00  85.00   0.40    6.00    --   11.24  37.00-120.00  245
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0151281000
_diffrn_orient_matrix_UB_12      -0.0582335000
_diffrn_orient_matrix_UB_13      0.0305251000
_diffrn_orient_matrix_UB_21      -0.0681989000
_diffrn_orient_matrix_UB_22      -0.0069414000
_diffrn_orient_matrix_UB_23      0.0057351000
_diffrn_orient_matrix_UB_31      0.0055223000
_diffrn_orient_matrix_UB_32      -0.0134172000
_diffrn_orient_matrix_UB_33      -0.0453916000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5970
_reflns_number_total             6824
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 97-2 (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip  (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.962
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         6824
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0332
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0399P)²+2.1975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0881
_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 > 2sigma(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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N7(H7A,H7B), N4(H4A,H4B), N1(H1A,H1B), C11(H11A,H11B), C1(H1C,H1D), C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C3(H3), C13(H13), C4(H4), C9(H9), C14(H14)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C10(H10A,H10B,H10C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo3 Mo 0.02036(3) 0.34839(2) 0.29538(2) 0.01888(9) Uani 1 1 d . . .
Mo1 Mo 0.17899(3) 0.51450(2) 0.18997(2) 0.01977(9) Uani 1 1 d . . .
Mo2 Mo 0.21982(3) 0.31123(2) 0.16216(2) 0.02013(9) Uani 1 1 d . . .
Cl3 Cl -0.00619(9) 0.38602(8) 0.46028(7) 0.0289(2) Uani 1 1 d . . .
S1 S 0.24570(8) 0.33867(7) 0.31501(6) 0.02234(18) Uani 1 1 d . . .
Cl2 Cl 0.28134(10) 0.10640(8) 0.27039(7) 0.0324(2) Uani 1 1 d . . .
Cl1 Cl 0.41872(9) 0.54669(8) 0.17027(8) 0.0324(2) Uani 1 1 d . . .
S2 S 0.20037(9) 0.48813(8) 0.03384(7) 0.0270(2) Uani 1 1 d . . .
S4 S -0.04613(9) 0.53389(8) 0.20230(7) 0.0269(2) Uani 1 1 d . . .
S3 S 0.00394(9) 0.28116(8) 0.16739(7) 0.0269(2) Uani 1 1 d . . .
P1 P 0.24087(11) 0.03913(10) 0.68348(8) 0.0355(2) Uani 1 1 d . . .
F3 F 0.3386(4) -0.0593(4) 0.6682(4) 0.1193(17) Uani 1 1 d . . .
F4 F 0.2598(4) 0.1070(5) 0.5648(3) 0.129(2) Uani 1 1 d . . .
N5 N 0.2654(3) 0.2482(2) 0.0349(2) 0.0246(6) Uani 1 1 d . . .
F6 F 0.3617(3) 0.0901(3) 0.7041(2) 0.0703(9) Uani 1 1 d . . .
F5 F 0.1151(3) -0.0075(3) 0.6600(3) 0.0796(10) Uani 1 1 d . . .
N8 N -0.1865(3) 0.3195(3) 0.3336(2) 0.0259(6) Uani 1 1 d . . .
N2 N 0.1558(3) 0.7009(2) 0.1138(2) 0.0232(6) Uani 1 1 d . . .
N7 N 0.0217(3) 0.1702(2) 0.4159(2) 0.0252(6) Uani 1 1 d . . .
H7A H 0.0415 0.1191 0.3830 0.030 Uiso 1 1 calc R . .
H7B H 0.0876 0.1580 0.4606 0.030 Uiso 1 1 calc R . .
N3 N 0.1335(3) 0.8700(2) 0.1238(2) 0.0269(7) Uani 1 1 d . . .
F1 F 0.1462(3) 0.1364(3) 0.7024(4) 0.1165(17) Uani 1 1 d . . .
N9 N -0.3420(3) 0.2277(3) 0.4352(2) 0.0304(7) Uani 1 1 d . . .
N4 N 0.4437(3) 0.2944(3) 0.1406(3) 0.0324(7) Uani 1 1 d . . .
H4A H 0.4702 0.3659 0.1157 0.039 Uiso 1 1 calc R . .
H4B H 0.4787 0.2561 0.2046 0.039 Uiso 1 1 calc R . .
N1 N 0.1826(3) 0.5817(2) 0.3180(2) 0.0243(6) Uani 1 1 d . . .
H1A H 0.1369 0.5372 0.3755 0.029 Uiso 1 1 calc R . .
H1B H 0.2687 0.5749 0.3352 0.029 Uiso 1 1 calc R . .
C5 C 0.1261(5) 0.9585(3) 0.1675(3) 0.0398(10) Uani 1 1 d . . .
H5A H 0.0450 1.0103 0.1466 0.060 Uiso 1 1 calc R . .
H5B H 0.2029 1.0008 0.1420 0.060 Uiso 1 1 calc R . .
H5C H 0.1254 0.9236 0.2434 0.060 Uiso 1 1 calc R . .
C8 C 0.1956(4) 0.2241(3) -0.0320(3) 0.0298(8) Uani 1 1 d . . .
H8 H 0.1021 0.2340 -0.0344 0.036 Uiso 1 1 calc R . .
N6 N 0.4051(3) 0.1833(3) -0.0649(2) 0.0289(7) Uani 1 1 d . . .
C10 C 0.5290(4) 0.1499(4) -0.1127(3) 0.0410(10) Uani 1 1 d . . .
H10A H 0.5689 0.2179 -0.1576 0.061 Uiso 1 1 calc R . .
H10B H 0.5116 0.1063 -0.1540 0.061 Uiso 1 1 calc R . .
H10C H 0.5896 0.1031 -0.0584 0.061 Uiso 1 1 calc R . .
C2 C 0.1383(3) 0.7585(3) 0.1775(3) 0.0243(7) Uani 1 1 d . . .
C3 C 0.1635(3) 0.7809(3) 0.0151(3) 0.0251(7) Uani 1 1 d . . .
H3 H 0.1767 0.7654 -0.0470 0.030 Uiso 1 1 calc R . .
C7 C 0.3920(4) 0.2226(3) 0.0135(3) 0.0268(8) Uani 1 1 d . . .
C11 C -0.1052(4) 0.1479(3) 0.4769(3) 0.0300(8) Uani 1 1 d . . .
H11A H -0.1232 0.0694 0.4910 0.036 Uiso 1 1 calc R . .
H11B H -0.1008 0.1571 0.5441 0.036 Uiso 1 1 calc R . .
C12 C -0.2115(4) 0.2300(3) 0.4158(3) 0.0261(8) Uani 1 1 d . . .
C13 C -0.3059(4) 0.3776(3) 0.2972(3) 0.0321(8) Uani 1 1 d . . .
H13 H -0.3185 0.4453 0.2381 0.039 Uiso 1 1 calc R . .
C4 C 0.1492(4) 0.8848(3) 0.0206(3) 0.0300(8) Uani 1 1 d . . .
H4 H 0.1498 0.9550 -0.0362 0.036 Uiso 1 1 calc R . .
C9 C 0.2805(4) 0.1841(3) -0.0936(3) 0.0333(9) Uani 1 1 d . . .
H9 H 0.2583 0.1609 -0.1468 0.040 Uiso 1 1 calc R . .
C1 C 0.1252(4) 0.7010(3) 0.2918(3) 0.0330(9) Uani 1 1 d . . .
H1C H 0.1727 0.7386 0.3262 0.040 Uiso 1 1 calc R . .
H1D H 0.0310 0.7047 0.3155 0.040 Uiso 1 1 calc R . .
C14 C -0.4023(4) 0.3214(3) 0.3603(3) 0.0350(9) Uani 1 1 d . . .
H14 H -0.4948 0.3429 0.3541 0.042 Uiso 1 1 calc R . .
C6 C 0.5000(4) 0.2357(4) 0.0706(3) 0.0374(9) Uani 1 1 d . . .
H6A H 0.5451 0.1603 0.1110 0.045 Uiso 1 1 calc R . .
H6B H 0.5658 0.2802 0.0209 0.045 Uiso 1 1 calc R . .
C15 C -0.4093(4) 0.1413(4) 0.5185(3) 0.0445(11) Uani 1 1 d . . .
H15A H -0.3693 0.0658 0.5222 0.067 Uiso 1 1 calc R . .
H15B H -0.5031 0.1507 0.5043 0.067 Uiso 1 1 calc R . .
H15C H -0.4006 0.1498 0.5847 0.067 Uiso 1 1 calc R . .
F2 F 0.2228(5) -0.0304(4) 0.8003(3) 0.1145(16) Uani 1 1 d . . .
C17 C 0.3093(5) 0.3950(5) 0.5958(5) 0.0638(14) Uani 1 1 d . . .
H17A H 0.2859 0.3540 0.5540 0.096 Uiso 1 1 calc R . .
H17B H 0.2812 0.4762 0.5617 0.096 Uiso 1 1 calc R . .
H17C H 0.2648 0.3668 0.6647 0.096 Uiso 1 1 calc R . .
C16 C 0.4516(5) 0.3770(4) 0.6062(4) 0.0475(11) Uani 1 1 d . . .
N10 N 0.5616(5) 0.3635(4) 0.6143(4) 0.0666(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
Mo3 Mo1 2.7377(4) . ?
Mo3 Mo2 2.7371(4) . ?
Mo3 Cl3 2.4982(8) . ?
Mo3 S1 2.3289(9) . ?
Mo3 S4 2.2781(9) . ?
Mo3 S3 2.2766(9) . ?
Mo3 N8 2.182(3) . ?
Mo3 N7 2.269(3) . ?
Mo1 Mo2 2.7386(4) . ?
Mo1 S1 2.3290(9) . ?
Mo1 Cl1 2.5176(9) . ?
Mo1 S2 2.3061(9) . ?
Mo1 S4 2.2793(9) . ?
Mo1 N2 2.206(3) . ?
Mo1 N1 2.253(3) . ?
Mo2 S1 2.3260(8) . ?
Mo2 Cl2 2.5099(9) . ?
Mo2 S2 2.2962(10) . ?
Mo2 S3 2.2857(9) . ?
Mo2 N5 2.192(3) . ?
Mo2 N4 2.272(3) . ?
P1 F3 1.561(4) . ?
P1 F4 1.560(3) . ?
P1 F6 1.573(3) . ?
P1 F5 1.600(3) . ?
P1 F1 1.554(3) . ?
P1 F2 1.542(3) . ?
N5 C8 1.370(4) . ?
N5 C7 1.325(5) . ?
N8 C12 1.317(5) . ?
N8 C13 1.372(5) . ?
N2 C2 1.335(4) . ?
N2 C3 1.376(4) . ?
N7 H7A 0.9200 . ?
N7 H7B 0.9200 . ?
N7 C11 1.484(5) . ?
N3 C5 1.463(5) . ?
N3 C2 1.337(5) . ?
N3 C4 1.373(5) . ?
N9 C12 1.340(5) . ?
N9 C14 1.374(5) . ?
N9 C15 1.464(5) . ?
N4 H4A 0.9200 . ?
N4 H4B 0.9200 . ?
N4 C6 1.471(5) . ?
N1 H1A 0.9200 . ?
N1 H1B 0.9200 . ?
N1 C1 1.477(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C9 1.347(5) . ?
N6 C10 1.460(5) . ?
N6 C7 1.350(4) . ?
N6 C9 1.369(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C2 C1 1.483(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.346(5) . ?
C7 C6 1.484(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.482(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.351(6) . ?
C4 H4 0.9500 . ?
C9 H9 0.9500 . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
C14 H14 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C16 1.455(7) . ?
C16 N10 1.125(6) . ?

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
Mo2 Mo3 Mo1 60.030(10) . . ?
Cl3 Mo3 Mo1 96.76(2) . . ?
Cl3 Mo3 Mo2 138.56(2) . . ?
S1 Mo3 Mo1 54.00(2) . . ?
S1 Mo3 Mo2 53.94(2) . . ?
S1 Mo3 Cl3 84.64(3) . . ?
S4 Mo3 Mo1 53.10(2) . . ?
S4 Mo3 Mo2 98.59(3) . . ?
S4 Mo3 Cl3 90.98(3) . . ?
S4 Mo3 S1 105.69(3) . . ?
S3 Mo3 Mo1 98.58(3) . . ?
S3 Mo3 Mo2 53.29(2) . . ?
S3 Mo3 Cl3 164.56(3) . . ?
S3 Mo3 S1 105.84(3) . . ?
S3 Mo3 S4 96.85(3) . . ?
N8 Mo3 Mo1 142.19(8) . . ?
N8 Mo3 Mo2 138.27(8) . . ?
N8 Mo3 Cl3 81.68(8) . . ?
N8 Mo3 S1 160.01(8) . . ?
N8 Mo3 S4 89.09(8) . . ?
N8 Mo3 S3 85.16(8) . . ?
N8 Mo3 N7 74.02(11) . . ?
N7 Mo3 Mo1 143.02(8) . . ?
N7 Mo3 Mo2 99.73(8) . . ?
N7 Mo3 Cl3 78.37(7) . . ?
N7 Mo3 S1 89.03(8) . . ?
N7 Mo3 S4 161.07(8) . . ?
N7 Mo3 S3 90.30(8) . . ?
Mo3 Mo1 Mo2 59.975(10) . . ?
S1 Mo1 Mo3 54.00(2) . . ?
S1 Mo1 Mo2 53.91(2) . . ?
S1 Mo1 Cl1 85.89(3) . . ?
Cl1 Mo1 Mo3 139.77(3) . . ?
Cl1 Mo1 Mo2 95.92(2) . . ?
S2 Mo1 Mo3 98.26(3) . . ?
S2 Mo1 Mo2 53.32(2) . . ?
S2 Mo1 S1 105.94(3) . . ?
S2 Mo1 Cl1 89.26(3) . . ?
S4 Mo1 Mo3 53.06(2) . . ?
S4 Mo1 Mo2 98.52(3) . . ?
S4 Mo1 S1 105.65(3) . . ?
S4 Mo1 Cl1 165.10(3) . . ?
S4 Mo1 S2 96.38(3) . . ?
N2 Mo1 Mo3 137.22(8) . . ?
N2 Mo1 Mo2 146.04(7) . . ?
N2 Mo1 S1 157.13(7) . . ?
N2 Mo1 Cl1 81.18(8) . . ?
N2 Mo1 S2 92.73(8) . . ?
N2 Mo1 S4 84.77(8) . . ?
N2 Mo1 N1 74.39(10) . . ?
N1 Mo1 Mo3 96.46(8) . . ?
N1 Mo1 Mo2 138.97(7) . . ?
N1 Mo1 S1 85.10(8) . . ?
N1 Mo1 Cl1 81.30(8) . . ?
N1 Mo1 S2 165.00(8) . . ?
N1 Mo1 S4 90.17(8) . . ?
Mo3 Mo2 Mo1 59.995(10) . . ?
S1 Mo2 Mo3 54.03(2) . . ?
S1 Mo2 Mo1 54.01(2) . . ?
S1 Mo2 Cl2 83.44(3) . . ?
Cl2 Mo2 Mo3 95.60(2) . . ?
Cl2 Mo2 Mo1 137.42(2) . . ?
S2 Mo2 Mo3 98.52(3) . . ?
S2 Mo2 Mo1 53.65(2) . . ?
S2 Mo2 S1 106.36(3) . . ?
S2 Mo2 Cl2 165.77(3) . . ?
S3 Mo2 Mo3 52.98(2) . . ?
S3 Mo2 Mo1 98.33(3) . . ?
S3 Mo2 S1 105.63(3) . . ?
S3 Mo2 Cl2 90.91(3) . . ?
S3 Mo2 S2 96.15(4) . . ?
N5 Mo2 Mo3 143.13(8) . . ?
N5 Mo2 Mo1 138.62(8) . . ?
N5 Mo2 S1 158.87(8) . . ?
N5 Mo2 Cl2 82.34(8) . . ?
N5 Mo2 S2 85.30(8) . . ?
N5 Mo2 S3 90.17(8) . . ?
N5 Mo2 N4 74.51(11) . . ?
N4 Mo2 Mo3 141.36(8) . . ?
N4 Mo2 Mo1 99.29(8) . . ?
N4 Mo2 S1 87.32(8) . . ?
N4 Mo2 Cl2 78.14(9) . . ?
N4 Mo2 S2 91.81(9) . . ?
N4 Mo2 S3 162.11(8) . . ?
Mo3 S1 Mo1 71.99(3) . . ?
Mo2 S1 Mo3 72.03(2) . . ?
Mo2 S1 Mo1 72.07(3) . . ?
Mo2 S2 Mo1 73.03(3) . . ?
Mo3 S4 Mo1 73.84(3) . . ?
Mo3 S3 Mo2 73.73(3) . . ?
F3 P1 F6 89.0(2) . . ?
F3 P1 F5 92.9(2) . . ?
F4 P1 F3 88.0(3) . . ?
F4 P1 F6 89.9(2) . . ?
F4 P1 F5 88.7(2) . . ?
F6 P1 F5 177.6(2) . . ?
F1 P1 F3 177.9(3) . . ?
F1 P1 F4 93.6(3) . . ?
F1 P1 F6 89.59(18) . . ?
F1 P1 F5 88.58(19) . . ?
F2 P1 F3 90.9(3) . . ?
F2 P1 F4 178.7(3) . . ?
F2 P1 F6 90.7(2) . . ?
F2 P1 F5 90.8(2) . . ?
F2 P1 F1 87.6(3) . . ?
C8 N5 Mo2 136.8(2) . . ?
C7 N5 Mo2 116.6(2) . . ?
C7 N5 C8 106.6(3) . . ?
C12 N8 Mo3 116.9(2) . . ?
C12 N8 C13 107.2(3) . . ?
C13 N8 Mo3 135.7(3) . . ?
C2 N2 Mo1 115.6(2) . . ?
C2 N2 C3 105.9(3) . . ?
C3 N2 Mo1 138.3(2) . . ?
Mo3 N7 H7A 108.8 . . ?
Mo3 N7 H7B 108.8 . . ?
H7A N7 H7B 107.7 . . ?
C11 N7 Mo3 113.9(2) . . ?
C11 N7 H7A 108.8 . . ?
C11 N7 H7B 108.8 . . ?
C2 N3 C5 126.0(3) . . ?
C2 N3 C4 107.3(3) . . ?
C4 N3 C5 126.4(3) . . ?
C12 N9 C14 106.8(3) . . ?
C12 N9 C15 127.3(4) . . ?
C14 N9 C15 125.9(3) . . ?
Mo2 N4 H4A 108.4 . . ?
Mo2 N4 H4B 108.4 . . ?
H4A N4 H4B 107.4 . . ?
C6 N4 Mo2 115.7(2) . . ?
C6 N4 H4A 108.4 . . ?
C6 N4 H4B 108.4 . . ?
Mo1 N1 H1A 108.7 . . ?
Mo1 N1 H1B 108.7 . . ?
H1A N1 H1B 107.6 . . ?
C1 N1 Mo1 114.4(2) . . ?
C1 N1 H1A 108.7 . . ?
C1 N1 H1B 108.7 . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N5 C8 H8 125.4 . . ?
C9 C8 N5 109.2(3) . . ?
C9 C8 H8 125.4 . . ?
C7 N6 C10 126.4(3) . . ?
C7 N6 C9 107.3(3) . . ?
C9 N6 C10 126.3(3) . . ?
N6 C10 H10A 109.5 . . ?
N6 C10 H10B 109.5 . . ?
N6 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C2 N3 110.7(3) . . ?
N2 C2 C1 122.1(3) . . ?
N3 C2 C1 127.2(3) . . ?
N2 C3 H3 125.5 . . ?
C4 C3 N2 109.1(3) . . ?
C4 C3 H3 125.5 . . ?
N5 C7 N6 110.1(3) . . ?
N5 C7 C6 123.0(3) . . ?
N6 C7 C6 126.8(3) . . ?
N7 C11 H11A 110.1 . . ?
N7 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
C12 C11 N7 108.1(3) . . ?
C12 C11 H11A 110.1 . . ?
C12 C11 H11B 110.1 . . ?
N8 C12 N9 110.6(3) . . ?
N8 C12 C11 122.4(3) . . ?
N9 C12 C11 127.0(3) . . ?
N8 C13 H13 126.0 . . ?
C14 C13 N8 108.0(3) . . ?
C14 C13 H13 126.0 . . ?
N3 C4 H4 126.5 . . ?
C3 C4 N3 107.0(3) . . ?
C3 C4 H4 126.5 . . ?
C8 C9 N6 106.8(3) . . ?
C8 C9 H9 126.6 . . ?
N6 C9 H9 126.6 . . ?
N1 C1 C2 107.8(3) . . ?
N1 C1 H1C 110.1 . . ?
N1 C1 H1D 110.1 . . ?
C2 C1 H1C 110.1 . . ?
C2 C1 H1D 110.1 . . ?
H1C C1 H1D 108.5 . . ?
N9 C14 H14 126.3 . . ?
C13 C14 N9 107.3(3) . . ?
C13 C14 H14 126.3 . . ?
N4 C6 C7 109.0(3) . . ?
N4 C6 H6A 109.9 . . ?
N4 C6 H6B 109.9 . . ?
C7 C6 H6A 109.9 . . ?
C7 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
N9 C15 H15A 109.5 . . ?
N9 C15 H15B 109.5 . . ?
N9 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
N10 C16 C17 179.8(6) . . ?

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
Mo3 Mo1 Mo2 S1 -65.24(3) . . . . ?
Mo3 Mo1 Mo2 Cl2 -62.48(4) . . . . ?
Mo3 Mo1 Mo2 S2 129.60(3) . . . . ?
Mo3 Mo1 Mo2 S3 38.07(2) . . . . ?
Mo3 Mo1 Mo2 N5 137.90(12) . . . . ?
Mo3 Mo1 Mo2 N4 -145.03(9) . . . . ?
Mo3 Mo1 S1 Mo2 76.36(2) . . . . ?
Mo3 Mo1 S2 Mo2 -42.38(2) . . . . ?
Mo3 Mo1 N2 C2 74.3(3) . . . . ?
Mo3 Mo1 N2 C3 -112.0(3) . . . . ?
Mo3 Mo1 N1 C1 -117.9(2) . . . . ?
Mo3 Mo2 S1 Mo1 -76.31(2) . . . . ?
Mo3 Mo2 S2 Mo1 42.43(2) . . . . ?
Mo3 Mo2 N5 C8 14.8(4) . . . . ?
Mo3 Mo2 N5 C7 -163.4(2) . . . . ?
Mo3 Mo2 N4 C6 159.7(2) . . . . ?
Mo3 N8 C12 N9 174.9(2) . . . . ?
Mo3 N8 C12 C11 -3.5(4) . . . . ?
Mo3 N8 C13 C14 -173.4(3) . . . . ?
Mo3 N7 C11 C12 22.5(3) . . . . ?
Mo1 Mo3 Mo2 S1 65.21(3) . . . . ?
Mo1 Mo3 Mo2 Cl2 142.92(2) . . . . ?
Mo1 Mo3 Mo2 S2 -38.87(2) . . . . ?
Mo1 Mo3 Mo2 S3 -130.16(3) . . . . ?
Mo1 Mo3 Mo2 N5 -132.40(13) . . . . ?
Mo1 Mo3 Mo2 N4 64.93(14) . . . . ?
Mo1 Mo3 S1 Mo2 -76.42(2) . . . . ?
Mo1 Mo3 S3 Mo2 42.03(2) . . . . ?
Mo1 Mo3 N8 C12 -158.19(19) . . . . ?
Mo1 Mo3 N8 C13 15.6(4) . . . . ?
Mo1 Mo3 N7 C11 151.08(18) . . . . ?
Mo1 Mo2 S1 Mo3 76.31(2) . . . . ?
Mo1 Mo2 S3 Mo3 -41.98(2) . . . . ?
Mo1 Mo2 N5 C8 -89.8(4) . . . . ?
Mo1 Mo2 N5 C7 91.9(3) . . . . ?
Mo1 Mo2 N4 C6 -147.7(3) . . . . ?
Mo1 N2 C2 N3 176.2(2) . . . . ?
Mo1 N2 C2 C1 -4.4(4) . . . . ?
Mo1 N2 C3 C4 -174.7(3) . . . . ?
Mo1 N1 C1 C2 -26.1(4) . . . . ?
Mo2 Mo3 Mo1 S1 -65.10(3) . . . . ?
Mo2 Mo3 Mo1 Cl1 -60.08(4) . . . . ?
Mo2 Mo3 Mo1 S2 38.64(3) . . . . ?
Mo2 Mo3 Mo1 S4 130.43(3) . . . . ?
Mo2 Mo3 Mo1 N2 141.81(11) . . . . ?
Mo2 Mo3 Mo1 N1 -144.23(8) . . . . ?
Mo2 Mo3 S1 Mo1 76.42(2) . . . . ?
Mo2 Mo3 S4 Mo1 -41.83(2) . . . . ?
Mo2 Mo3 N8 C12 99.1(2) . . . . ?
Mo2 Mo3 N8 C13 -87.2(4) . . . . ?
Mo2 Mo3 N7 C11 -156.9(2) . . . . ?
Mo2 Mo1 S1 Mo3 -76.36(2) . . . . ?
Mo2 Mo1 S4 Mo3 41.79(2) . . . . ?
Mo2 Mo1 N2 C2 -179.09(18) . . . . ?
Mo2 Mo1 N2 C3 -5.4(4) . . . . ?
Mo2 Mo1 N1 C1 -168.4(2) . . . . ?
Mo2 N5 C8 C9 -178.5(3) . . . . ?
Mo2 N5 C7 N6 178.9(2) . . . . ?
Mo2 N5 C7 C6 -0.5(5) . . . . ?
Mo2 N4 C6 C7 11.7(4) . . . . ?
Cl3 Mo3 Mo1 Mo2 143.43(2) . . . . ?
Cl3 Mo3 Mo1 S1 78.33(3) . . . . ?
Cl3 Mo3 Mo1 Cl1 83.35(4) . . . . ?
Cl3 Mo3 Mo1 S2 -177.94(3) . . . . ?
Cl3 Mo3 Mo1 S4 -86.14(4) . . . . ?
Cl3 Mo3 Mo1 N2 -74.77(11) . . . . ?
Cl3 Mo3 Mo1 N1 -0.80(8) . . . . ?
Cl3 Mo3 Mo2 Mo1 -63.39(4) . . . . ?
Cl3 Mo3 Mo2 S1 1.82(4) . . . . ?
Cl3 Mo3 Mo2 Cl2 79.53(4) . . . . ?
Cl3 Mo3 Mo2 S2 -102.25(4) . . . . ?
Cl3 Mo3 Mo2 S3 166.45(5) . . . . ?
Cl3 Mo3 Mo2 N5 164.22(13) . . . . ?
Cl3 Mo3 Mo2 N4 1.55(15) . . . . ?
Cl3 Mo3 S1 Mo1 -102.37(3) . . . . ?
Cl3 Mo3 S1 Mo2 -178.79(3) . . . . ?
Cl3 Mo3 S4 Mo1 97.71(3) . . . . ?
Cl3 Mo3 S3 Mo2 -144.37(12) . . . . ?
Cl3 Mo3 N8 C12 -67.9(2) . . . . ?
Cl3 Mo3 N8 C13 105.9(3) . . . . ?
Cl3 Mo3 N7 C11 65.3(2) . . . . ?
S1 Mo3 Mo1 Mo2 65.10(3) . . . . ?
S1 Mo3 Mo1 Cl1 5.02(4) . . . . ?
S1 Mo3 Mo1 S2 103.74(4) . . . . ?
S1 Mo3 Mo1 S4 -164.47(4) . . . . ?
S1 Mo3 Mo1 N2 -153.10(11) . . . . ?
S1 Mo3 Mo1 N1 -79.13(8) . . . . ?
S1 Mo3 Mo2 Mo1 -65.21(3) . . . . ?
S1 Mo3 Mo2 Cl2 77.71(3) . . . . ?
S1 Mo3 Mo2 S2 -104.07(4) . . . . ?
S1 Mo3 Mo2 S3 164.63(4) . . . . ?
S1 Mo3 Mo2 N5 162.40(13) . . . . ?
S1 Mo3 Mo2 N4 -0.27(14) . . . . ?
S1 Mo3 S4 Mo1 13.01(3) . . . . ?
S1 Mo3 S3 Mo2 -12.87(3) . . . . ?
S1 Mo3 N8 C12 -20.6(4) . . . . ?
S1 Mo3 N8 C13 153.2(3) . . . . ?
S1 Mo3 N7 C11 150.0(2) . . . . ?
S1 Mo1 Mo2 Mo3 65.24(3) . . . . ?
S1 Mo1 Mo2 Cl2 2.76(4) . . . . ?
S1 Mo1 Mo2 S2 -165.16(4) . . . . ?
S1 Mo1 Mo2 S3 103.31(4) . . . . ?
S1 Mo1 Mo2 N5 -156.86(12) . . . . ?
S1 Mo1 Mo2 N4 -79.79(9) . . . . ?
S1 Mo1 S2 Mo2 12.43(3) . . . . ?
S1 Mo1 S4 Mo3 -13.00(3) . . . . ?
S1 Mo1 N2 C2 -35.3(4) . . . . ?
S1 Mo1 N2 C3 138.4(3) . . . . ?
S1 Mo1 N1 C1 -170.8(3) . . . . ?
S1 Mo2 S2 Mo1 -12.48(3) . . . . ?
S1 Mo2 S3 Mo3 12.87(3) . . . . ?
S1 Mo2 N5 C8 152.0(3) . . . . ?
S1 Mo2 N5 C7 -26.2(4) . . . . ?
S1 Mo2 N4 C6 159.5(3) . . . . ?
Cl2 Mo2 S1 Mo3 -101.81(3) . . . . ?
Cl2 Mo2 S1 Mo1 -178.12(3) . . . . ?
Cl2 Mo2 S2 Mo1 -144.81(12) . . . . ?
Cl2 Mo2 S3 Mo3 96.32(3) . . . . ?
Cl2 Mo2 N5 C8 103.9(4) . . . . ?
Cl2 Mo2 N5 C7 -74.3(3) . . . . ?
Cl2 Mo2 N4 C6 75.6(3) . . . . ?
Cl1 Mo1 Mo2 Mo3 145.76(3) . . . . ?
Cl1 Mo1 Mo2 S1 80.51(4) . . . . ?
Cl1 Mo1 Mo2 Cl2 83.27(4) . . . . ?
Cl1 Mo1 Mo2 S2 -84.64(4) . . . . ?
Cl1 Mo1 Mo2 S3 -176.17(3) . . . . ?
Cl1 Mo1 Mo2 N5 -76.35(12) . . . . ?
Cl1 Mo1 Mo2 N4 0.73(9) . . . . ?
Cl1 Mo1 S1 Mo3 -176.75(3) . . . . ?
Cl1 Mo1 S1 Mo2 -100.39(3) . . . . ?
Cl1 Mo1 S2 Mo2 97.94(3) . . . . ?
Cl1 Mo1 S4 Mo3 -152.74(12) . . . . ?
Cl1 Mo1 N2 C2 -91.6(2) . . . . ?
Cl1 Mo1 N2 C3 82.1(3) . . . . ?
Cl1 Mo1 N1 C1 102.6(2) . . . . ?
S2 Mo1 Mo2 Mo3 -129.60(3) . . . . ?
S2 Mo1 Mo2 S1 165.16(4) . . . . ?
S2 Mo1 Mo2 Cl2 167.92(5) . . . . ?
S2 Mo1 Mo2 S3 -91.53(4) . . . . ?
S2 Mo1 Mo2 N5 8.30(12) . . . . ?
S2 Mo1 Mo2 N4 85.37(9) . . . . ?
S2 Mo1 S1 Mo3 -88.70(3) . . . . ?
S2 Mo1 S1 Mo2 -12.34(3) . . . . ?
S2 Mo1 S4 Mo3 95.56(3) . . . . ?
S2 Mo1 N2 C2 179.6(2) . . . . ?
S2 Mo1 N2 C3 -6.8(3) . . . . ?
S2 Mo1 N1 C1 51.1(5) . . . . ?
S2 Mo2 S1 Mo3 88.73(3) . . . . ?
S2 Mo2 S1 Mo1 12.42(3) . . . . ?
S2 Mo2 S3 Mo3 -96.05(3) . . . . ?
S2 Mo2 N5 C8 -83.1(4) . . . . ?
S2 Mo2 N5 C7 98.6(3) . . . . ?
S2 Mo2 N4 C6 -94.2(3) . . . . ?
S4 Mo3 Mo1 Mo2 -130.43(3) . . . . ?
S4 Mo3 Mo1 S1 164.47(4) . . . . ?
S4 Mo3 Mo1 Cl1 169.49(5) . . . . ?
S4 Mo3 Mo1 S2 -91.80(4) . . . . ?
S4 Mo3 Mo1 N2 11.37(11) . . . . ?
S4 Mo3 Mo1 N1 85.34(8) . . . . ?
S4 Mo3 Mo2 Mo1 37.99(2) . . . . ?
S4 Mo3 Mo2 S1 103.20(4) . . . . ?
S4 Mo3 Mo2 Cl2 -179.09(3) . . . . ?
S4 Mo3 Mo2 S2 -0.87(3) . . . . ?
S4 Mo3 Mo2 S3 -92.17(4) . . . . ?
S4 Mo3 Mo2 N5 -94.40(13) . . . . ?
S4 Mo3 Mo2 N4 102.93(14) . . . . ?
S4 Mo3 S1 Mo1 -12.85(3) . . . . ?
S4 Mo3 S1 Mo2 -89.27(3) . . . . ?
S4 Mo3 S3 Mo2 95.63(3) . . . . ?
S4 Mo3 N8 C12 -159.0(2) . . . . ?
S4 Mo3 N8 C13 14.7(3) . . . . ?
S4 Mo3 N7 C11 8.4(4) . . . . ?
S4 Mo1 Mo2 Mo3 -37.96(2) . . . . ?
S4 Mo1 Mo2 S1 -103.20(4) . . . . ?
S4 Mo1 Mo2 Cl2 -100.45(4) . . . . ?
S4 Mo1 Mo2 S2 91.64(4) . . . . ?
S4 Mo1 Mo2 S3 0.11(3) . . . . ?
S4 Mo1 Mo2 N5 99.94(12) . . . . ?
S4 Mo1 Mo2 N4 177.01(9) . . . . ?
S4 Mo1 S1 Mo3 12.84(3) . . . . ?
S4 Mo1 S1 Mo2 89.20(3) . . . . ?
S4 Mo1 S2 Mo2 -95.88(3) . . . . ?
S4 Mo1 N2 C2 83.4(2) . . . . ?
S4 Mo1 N2 C3 -102.9(3) . . . . ?
S4 Mo1 N1 C1 -65.1(2) . . . . ?
S3 Mo3 Mo1 Mo2 -38.28(3) . . . . ?
S3 Mo3 Mo1 S1 -103.38(4) . . . . ?
S3 Mo3 Mo1 Cl1 -98.36(4) . . . . ?
S3 Mo3 Mo1 S2 0.35(4) . . . . ?
S3 Mo3 Mo1 S4 92.15(4) . . . . ?
S3 Mo3 Mo1 N2 103.52(11) . . . . ?
S3 Mo3 Mo1 N1 177.48(8) . . . . ?
S3 Mo3 Mo2 Mo1 130.16(3) . . . . ?
S3 Mo3 Mo2 S1 -164.63(4) . . . . ?
S3 Mo3 Mo2 Cl2 -86.92(4) . . . . ?
S3 Mo3 Mo2 S2 91.30(4) . . . . ?
S3 Mo3 Mo2 N5 -2.23(13) . . . . ?
S3 Mo3 Mo2 N4 -164.90(15) . . . . ?
S3 Mo3 S1 Mo1 89.18(3) . . . . ?
S3 Mo3 S1 Mo2 12.76(3) . . . . ?
S3 Mo3 S4 Mo1 -95.61(3) . . . . ?
S3 Mo3 N8 C12 104.0(2) . . . . ?
S3 Mo3 N8 C13 -82.2(3) . . . . ?
S3 Mo3 N7 C11 -104.1(2) . . . . ?
S3 Mo2 S1 Mo3 -12.70(3) . . . . ?
S3 Mo2 S1 Mo1 -89.01(3) . . . . ?
S3 Mo2 S2 Mo1 95.83(3) . . . . ?
S3 Mo2 N5 C8 13.0(4) . . . . ?
S3 Mo2 N5 C7 -165.2(3) . . . . ?
S3 Mo2 N4 C6 22.3(5) . . . . ?
N5 Mo2 S1 Mo3 -149.8(2) . . . . ?
N5 Mo2 S1 Mo1 133.9(2) . . . . ?
N5 Mo2 S2 Mo1 -174.51(8) . . . . ?
N5 Mo2 S3 Mo3 178.66(8) . . . . ?
N5 Mo2 N4 C6 -9.6(3) . . . . ?
N5 C8 C9 N6 0.0(4) . . . . ?
N5 C7 C6 N4 -7.6(5) . . . . ?
N8 Mo3 Mo1 Mo2 -131.45(13) . . . . ?
N8 Mo3 Mo1 S1 163.45(13) . . . . ?
N8 Mo3 Mo1 Cl1 168.47(13) . . . . ?
N8 Mo3 Mo1 S2 -92.81(13) . . . . ?
N8 Mo3 Mo1 S4 -1.02(13) . . . . ?
N8 Mo3 Mo1 N2 10.35(16) . . . . ?
N8 Mo3 Mo1 N1 84.32(15) . . . . ?
N8 Mo3 Mo2 Mo1 136.35(12) . . . . ?
N8 Mo3 Mo2 S1 -158.44(13) . . . . ?
N8 Mo3 Mo2 Cl2 -80.73(12) . . . . ?
N8 Mo3 Mo2 S2 97.48(12) . . . . ?
N8 Mo3 Mo2 S3 6.18(12) . . . . ?
N8 Mo3 Mo2 N5 3.95(18) . . . . ?
N8 Mo3 Mo2 N4 -158.72(19) . . . . ?
N8 Mo3 S1 Mo1 -149.3(2) . . . . ?
N8 Mo3 S1 Mo2 134.3(2) . . . . ?
N8 Mo3 S4 Mo1 179.38(8) . . . . ?
N8 Mo3 S3 Mo2 -175.87(8) . . . . ?
N8 Mo3 N7 C11 -19.3(2) . . . . ?
N8 C13 C14 N9 -0.7(4) . . . . ?
N2 Mo1 Mo2 Mo3 -131.26(13) . . . . ?
N2 Mo1 Mo2 S1 163.50(14) . . . . ?
N2 Mo1 Mo2 Cl2 166.26(14) . . . . ?
N2 Mo1 Mo2 S2 -1.66(14) . . . . ?
N2 Mo1 Mo2 S3 -93.18(14) . . . . ?
N2 Mo1 Mo2 N5 6.64(18) . . . . ?
N2 Mo1 Mo2 N4 83.72(16) . . . . ?
N2 Mo1 S1 Mo3 127.7(2) . . . . ?
N2 Mo1 S1 Mo2 -155.9(2) . . . . ?
N2 Mo1 S2 Mo2 179.07(8) . . . . ?
N2 Mo1 S4 Mo3 -172.27(7) . . . . ?
N2 Mo1 N1 C1 19.4(2) . . . . ?
N2 C2 C1 N1 20.5(5) . . . . ?
N2 C3 C4 N3 0.5(4) . . . . ?
N7 Mo3 Mo1 Mo2 63.80(12) . . . . ?
N7 Mo3 Mo1 S1 -1.30(12) . . . . ?
N7 Mo3 Mo1 Cl1 3.72(13) . . . . ?
N7 Mo3 Mo1 S2 102.44(12) . . . . ?
N7 Mo3 Mo1 S4 -165.76(12) . . . . ?
N7 Mo3 Mo1 N2 -154.39(16) . . . . ?
N7 Mo3 Mo1 N1 -80.43(14) . . . . ?
N7 Mo3 Mo2 Mo1 -146.80(7) . . . . ?
N7 Mo3 Mo2 S1 -81.59(8) . . . . ?
N7 Mo3 Mo2 Cl2 -3.88(8) . . . . ?
N7 Mo3 Mo2 S2 174.34(8) . . . . ?
N7 Mo3 Mo2 S3 83.04(8) . . . . ?
N7 Mo3 Mo2 N5 80.81(15) . . . . ?
N7 Mo3 Mo2 N4 -81.86(16) . . . . ?
N7 Mo3 S1 Mo1 179.22(7) . . . . ?
N7 Mo3 S1 Mo2 102.80(7) . . . . ?
N7 Mo3 S4 Mo1 152.9(2) . . . . ?
N7 Mo3 S3 Mo2 -101.94(8) . . . . ?
N7 Mo3 N8 C12 12.3(2) . . . . ?
N7 Mo3 N8 C13 -173.9(4) . . . . ?
N7 C11 C12 N8 -13.1(5) . . . . ?
N7 C11 C12 N9 168.7(3) . . . . ?
N3 C2 C1 N1 -160.2(3) . . . . ?
N4 Mo2 S1 Mo3 179.83(9) . . . . ?
N4 Mo2 S1 Mo1 103.52(9) . . . . ?
N4 Mo2 S2 Mo1 -100.21(8) . . . . ?
N4 Mo2 S3 Mo3 148.0(3) . . . . ?
N4 Mo2 N5 C8 -176.3(4) . . . . ?
N4 Mo2 N5 C7 5.4(3) . . . . ?
N1 Mo1 Mo2 Mo3 62.22(12) . . . . ?
N1 Mo1 Mo2 S1 -3.02(12) . . . . ?
N1 Mo1 Mo2 Cl2 -0.26(13) . . . . ?
N1 Mo1 Mo2 S2 -168.18(12) . . . . ?
N1 Mo1 Mo2 S3 100.29(12) . . . . ?
N1 Mo1 Mo2 N5 -159.88(17) . . . . ?
N1 Mo1 Mo2 N4 -82.81(15) . . . . ?
N1 Mo1 S1 Mo3 101.65(8) . . . . ?
N1 Mo1 S1 Mo2 178.01(8) . . . . ?
N1 Mo1 S2 Mo2 148.7(3) . . . . ?
N1 Mo1 S4 Mo3 -97.96(8) . . . . ?
N1 Mo1 N2 C2 -8.2(2) . . . . ?
N1 Mo1 N2 C3 165.4(4) . . . . ?
C5 N3 C2 N2 -174.8(3) . . . . ?
C5 N3 C2 C1 5.9(6) . . . . ?
C5 N3 C4 C3 174.3(4) . . . . ?
C8 N5 C7 N6 0.2(4) . . . . ?
C8 N5 C7 C6 -179.3(4) . . . . ?
N6 C7 C6 N4 173.0(4) . . . . ?
C10 N6 C7 N5 177.8(4) . . . . ?
C10 N6 C7 C6 -2.7(6) . . . . ?
C10 N6 C9 C8 -177.9(4) . . . . ?
C2 N2 C3 C4 -0.7(4) . . . . ?
C2 N3 C4 C3 -0.2(4) . . . . ?
C3 N2 C2 N3 0.6(4) . . . . ?
C3 N2 C2 C1 180.0(3) . . . . ?
C7 N5 C8 C9 -0.1(4) . . . . ?
C7 N6 C9 C8 0.1(4) . . . . ?
C12 N8 C13 C14 0.8(4) . . . . ?
C12 N9 C14 C13 0.3(4) . . . . ?
C13 N8 C12 N9 -0.6(4) . . . . ?
C13 N8 C12 C11 -179.0(3) . . . . ?
C4 N3 C2 N2 -0.2(4) . . . . ?
C4 N3 C2 C1 -179.6(4) . . . . ?
C9 N6 C7 N5 -0.2(4) . . . . ?
C9 N6 C7 C6 179.3(4) . . . . ?
C14 N9 C12 N8 0.2(4) . . . . ?
C14 N9 C12 C11 178.5(3) . . . . ?
C15 N9 C12 N8 179.0(3) . . . . ?
C15 N9 C12 C11 -2.7(6) . . . . ?
C15 N9 C14 C13 -178.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.006
_oxdiff_exptl_absorpt_empirical_full_min 0.571
