# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_dc114_a
_database_code_depnum_ccdc_archive 'CCDC 2191672'
loop_
_audit_author_name
_audit_author_address
'Jerome Marrot'
;Institut Lavoisier de Versailles
France
;
_audit_update_record             
;
2022-07-20 deposited with the CCDC.	2023-02-07 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            'C40 H64 Mo4 N16 O9.50 S8'
_chemical_formula_weight         1561.31

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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   14.4580(10)
_cell_length_b                   15.6676(9)
_cell_length_c                   16.4741(11)
_cell_angle_alpha                88.655(3)
_cell_angle_beta                 73.617(3)
_cell_angle_gamma                70.679(2)
_cell_volume                     3368.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    230(2)
_cell_measurement_reflns_used    9895
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      26.00

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_F_000             1576
_exptl_transmission_factor_min   0.6897
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.032
_shelx_estimated_absorpt_T_min   0.805
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS (Sheldrick, V2016/2)'
_exptl_absorpt_special_details   
'Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,J. Appl. Cryst. 48 (2015) 3-10'
_diffrn_ambient_temperature      230(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            133440
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.817
_diffrn_reflns_theta_max         27.900
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16036
_reflns_number_gt                11310
_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 APEX3'
_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    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0794P)²+22.8810P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16036
_refine_ls_number_parameters     767
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0665
_refine_ls_wR_factor_ref         0.2121
_refine_ls_wR_factor_gt          0.1874
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.94496(5) 0.42860(4) 0.19346(4) 0.03667(15) Uani 1 1 d . . . . .
Mo2 Mo 0.91558(5) 0.29529(4) 0.09794(4) 0.03952(16) Uani 1 1 d . . . . .
Mo3 Mo 0.93170(4) -0.11947(4) 0.59783(4) 0.04044(16) Uani 1 1 d . . . . .
Mo4 Mo 0.87864(5) 0.03227(4) 0.71420(4) 0.04104(16) Uani 1 1 d . . . . .
S1 S 0.97582(18) 0.41165(14) 0.04877(12) 0.0512(5) Uani 1 1 d . . . . .
S2 S 0.84244(14) 0.33977(12) 0.24050(11) 0.0399(4) Uani 1 1 d . . . . .
S3 S 0.94741(16) -0.12004(15) 0.73385(14) 0.0533(5) Uani 1 1 d . . . . .
S4 S 0.81894(14) 0.02665(12) 0.60032(12) 0.0408(4) Uani 1 1 d . . . . .
S5A S 0.91856(19) 0.58832(13) 0.16528(13) 0.0554(5) Uani 1 1 d . . . . .
S5B S 0.77763(19) 0.04060(17) 0.86338(13) 0.0599(6) Uani 1 1 d . . . . .
S5C S 0.8412(2) 0.33129(19) -0.02097(15) 0.0703(7) Uani 1 1 d . . . . .
S5D S 0.91879(16) -0.27003(14) 0.62751(14) 0.0538(5) Uani 1 1 d . . . . .
O1 O 1.0571(4) 0.3822(4) 0.2136(4) 0.0522(13) Uani 1 1 d . . . . .
O2 O 1.0171(5) 0.2005(4) 0.0822(4) 0.0587(15) Uani 1 1 d . . . . .
O3 O 0.9749(4) 0.0731(4) 0.6910(4) 0.0563(14) Uani 1 1 d . . . . .
O4 O 1.0455(4) -0.1301(4) 0.5299(4) 0.0584(15) Uani 1 1 d . . . . .
N1A N 0.7811(6) 0.6830(4) 0.3062(5) 0.0538(17) Uani 1 1 d . . . . .
H1A1 H 0.741637 0.687540 0.357921 0.065 Uiso 1 1 calc R U . . .
H1A2 H 0.780880 0.731524 0.279461 0.065 Uiso 1 1 calc R U . . .
C2A C 0.8405(6) 0.6032(5) 0.2688(5) 0.0445(16) Uani 1 1 d . . . . .
N3A N 0.8497(5) 0.5233(4) 0.3007(4) 0.0431(14) Uani 1 1 d . . . . .
N4A N 0.7876(5) 0.5247(4) 0.3821(4) 0.0393(12) Uani 1 1 d . . . . .
C5A C 0.8093(5) 0.4504(4) 0.4184(4) 0.0374(14) Uani 1 1 d . . . . .
H5A H 0.865339 0.400564 0.388577 0.045 Uiso 1 1 calc R U . . .
C6A C 0.7509(5) 0.4394(4) 0.5042(4) 0.0354(13) Uani 1 1 d . . . . .
C7A C 0.6644(5) 0.5095(5) 0.5514(5) 0.0399(15) Uani 1 1 d . . . . .
H7A H 0.642753 0.565107 0.527627 0.048 Uiso 1 1 calc R U . . .
C8A C 0.6099(5) 0.4985(5) 0.6325(5) 0.0422(16) Uani 1 1 d . . . . .
C9A C 0.7815(5) 0.3572(4) 0.5395(4) 0.0358(14) Uani 1 1 d . . . . .
H9A H 0.839357 0.309770 0.507909 0.043 Uiso 1 1 calc R U . . .
N1B N 0.6167(6) 0.1962(5) 0.8815(4) 0.0585(18) Uani 1 1 d . . . . .
H1B1 H 0.583196 0.245054 0.861775 0.070 Uiso 1 1 calc R U . . .
H1B2 H 0.590342 0.182079 0.932044 0.070 Uiso 1 1 calc R U . . .
C2B C 0.7065(6) 0.1442(5) 0.8351(5) 0.0458(17) Uani 1 1 d . . . . .
N3B N 0.7553(5) 0.1581(4) 0.7572(4) 0.0450(14) Uani 1 1 d . . . . .
N4B N 0.7113(5) 0.2407(4) 0.7281(4) 0.0420(13) Uani 1 1 d . . . . .
C5B C 0.7627(5) 0.2561(5) 0.6558(4) 0.0379(14) Uani 1 1 d . . . . .
H5B H 0.823216 0.210533 0.625136 0.045 Uiso 1 1 calc R U . . .
C6B C 0.7291(5) 0.3433(4) 0.6201(4) 0.0335(13) Uani 1 1 d . . . . .
C7B C 0.6423(5) 0.4154(5) 0.6671(5) 0.0415(15) Uani 1 1 d . . . . .
H7B H 0.606126 0.407280 0.722186 0.050 Uiso 1 1 calc R U . . .
C10A C 0.5143(6) 0.5764(5) 0.6816(6) 0.059(2) Uani 1 1 d . . . . .
C11A C 0.4359(7) 0.6006(8) 0.6280(8) 0.083(3) Uani 1 1 d . . . . .
H11A H 0.471754 0.602802 0.569006 0.124 Uiso 1 1 calc R U . . .
H11B H 0.384054 0.659283 0.649367 0.124 Uiso 1 1 calc R U . . .
H11C H 0.403554 0.554759 0.632650 0.124 Uiso 1 1 calc R U . . .
C11B C 0.5401(10) 0.6614(7) 0.6876(9) 0.097(4) Uani 1 1 d . . . . .
H11D H 0.582564 0.653767 0.725371 0.145 Uiso 1 1 calc R U . . .
H11E H 0.477425 0.712466 0.709665 0.145 Uiso 1 1 calc R U . . .
H11F H 0.576924 0.672721 0.631710 0.145 Uiso 1 1 calc R U . . .
C11C C 0.4610(10) 0.5533(8) 0.7669(7) 0.107(5) Uani 1 1 d . . . . .
H11G H 0.444739 0.499071 0.760383 0.160 Uiso 1 1 calc R U . . .
H11H H 0.398367 0.603280 0.792325 0.160 Uiso 1 1 calc R U . . .
H11I H 0.505552 0.542742 0.803192 0.160 Uiso 1 1 calc R U . . .
N1C N 0.6751(7) 0.2791(6) 0.0264(5) 0.077(3) Uani 1 1 d . . . . .
H1C1 H 0.635864 0.253617 0.060593 0.092 Uiso 1 1 calc R U . . .
H1C2 H 0.657867 0.304836 -0.017005 0.092 Uiso 1 1 calc R U . . .
C2C C 0.7594(7) 0.2785(6) 0.0401(5) 0.054(2) Uani 1 1 d . . . . .
N3C N 0.7952(5) 0.2422(4) 0.1031(4) 0.0463(15) Uani 1 1 d . . . . .
N4C N 0.7392(5) 0.1946(4) 0.1562(4) 0.0390(12) Uani 1 1 d . . . . .
C5C C 0.7804(5) 0.1532(4) 0.2121(4) 0.0378(14) Uani 1 1 d . . . . .
H5C H 0.840245 0.160938 0.217372 0.045 Uiso 1 1 calc R U . . .
C6C C 0.7352(5) 0.0942(4) 0.2676(4) 0.0354(13) Uani 1 1 d . . . . .
C7C C 0.6454(5) 0.0810(4) 0.2636(4) 0.0381(14) Uani 1 1 d . . . . .
H7C H 0.609281 0.114290 0.227270 0.046 Uiso 1 1 calc R U . . .
C8C C 0.6088(5) 0.0185(4) 0.3133(4) 0.0364(14) Uani 1 1 d . . . . .
C9C C 0.7874(5) 0.0468(4) 0.3235(4) 0.0363(14) Uani 1 1 d . . . . .
H9B H 0.846915 0.056347 0.327339 0.044 Uiso 1 1 calc R U . . .
N1D N 0.7854(6) -0.2832(5) 0.5472(6) 0.066(2) Uani 1 1 d . . . . .
H1D1 H 0.747416 -0.262809 0.513683 0.079 Uiso 1 1 calc R U . . .
H1D2 H 0.785245 -0.333033 0.571706 0.079 Uiso 1 1 calc R U . . .
C2D C 0.8432(6) -0.2389(5) 0.5610(5) 0.0470(18) Uani 1 1 d . . . . .
N3D N 0.8496(5) -0.1616(4) 0.5268(4) 0.0435(14) Uani 1 1 d . . . . .
N4D N 0.7878(5) -0.1261(4) 0.4739(4) 0.0440(14) Uani 1 1 d . . . . .
C5D C 0.8097(5) -0.0623(5) 0.4311(4) 0.0399(15) Uani 1 1 d . . . . .
H5D H 0.864511 -0.045519 0.436573 0.048 Uiso 1 1 calc R U . . .
C6D C 0.7509(5) -0.0144(4) 0.3733(4) 0.0364(14) Uani 1 1 d . . . . .
C7D C 0.6626(5) -0.0284(5) 0.3680(5) 0.0396(15) Uani 1 1 d . . . . .
H7D H 0.638745 -0.070128 0.401997 0.048 Uiso 1 1 calc R U . . .
C10C C 0.5116(6) 0.0037(5) 0.3055(5) 0.0488(18) Uani 1 1 d . . . . .
C11D C 0.4206(10) 0.0958(9) 0.3276(11) 0.065(3) Uani 0.677(12) 1 d . . P A 1
H11J H 0.360369 0.087547 0.319003 0.098 Uiso 0.677(12) 1 calc R U P A 1
H11K H 0.438936 0.140706 0.291040 0.098 Uiso 0.677(12) 1 calc R U P A 1
H11L H 0.406187 0.116296 0.386371 0.098 Uiso 0.677(12) 1 calc R U P A 1
C11E C 0.5285(11) -0.0260(11) 0.2108(10) 0.067(3) Uani 0.677(12) 1 d . . P A 1
H11M H 0.584507 -0.083282 0.194161 0.101 Uiso 0.677(12) 1 calc R U P A 1
H11N H 0.544952 0.019878 0.174737 0.101 Uiso 0.677(12) 1 calc R U P A 1
H11O H 0.466495 -0.033121 0.204900 0.101 Uiso 0.677(12) 1 calc R U P A 1
C11F C 0.4837(11) -0.0654(11) 0.3603(11) 0.067(3) Uani 0.677(12) 1 d . . P A 1
H11P H 0.536483 -0.124160 0.341606 0.101 Uiso 0.677(12) 1 calc R U P A 1
H11Q H 0.418898 -0.068056 0.356490 0.101 Uiso 0.677(12) 1 calc R U P A 1
H11R H 0.477257 -0.049307 0.418571 0.101 Uiso 0.677(12) 1 calc R U P A 1
C11G C 0.544(2) -0.104(2) 0.276(2) 0.075(10) Uani 0.323(12) 1 d . . P A 2
H11S H 0.487894 -0.115009 0.263312 0.113 Uiso 0.323(12) 1 calc R U P A 2
H11T H 0.561518 -0.140120 0.322021 0.113 Uiso 0.323(12) 1 calc R U P A 2
H11U H 0.603551 -0.120359 0.226382 0.113 Uiso 0.323(12) 1 calc R U P A 2
C11H C 0.438(2) 0.017(3) 0.395(2) 0.072(10) Uani 0.323(12) 1 d . . P A 2
H11V H 0.421372 0.078208 0.419038 0.108 Uiso 0.323(12) 1 calc R U P A 2
H11W H 0.469800 -0.026242 0.430780 0.108 Uiso 0.323(12) 1 calc R U P A 2
H11X H 0.375462 0.007719 0.393148 0.108 Uiso 0.323(12) 1 calc R U P A 2
C11I C 0.459(2) 0.060(2) 0.252(2) 0.065(3) Uani 0.323(12) 1 d . . P A 2
H11Z H 0.465637 0.119334 0.254901 0.098 Uiso 0.323(12) 1 calc R U P A 2
H111 H 0.387610 0.065371 0.271233 0.098 Uiso 0.323(12) 1 calc R U P A 2
H112 H 0.489279 0.032945 0.194340 0.098 Uiso 0.323(12) 1 calc R U P A 2
C1E C 0.5118(8) 0.6861(8) 0.3896(8) 0.082(3) Uani 1 1 d . . . . .
H1E1 H 0.473193 0.707078 0.349202 0.123 Uiso 1 1 calc R U . . .
H1E2 H 0.506143 0.628291 0.408142 0.123 Uiso 1 1 calc R U . . .
H1E3 H 0.583230 0.678733 0.362883 0.123 Uiso 1 1 calc R U . . .
C2E C 0.3588(7) 0.7899(7) 0.4991(8) 0.074(3) Uani 1 1 d . . . . .
H2E1 H 0.341825 0.829821 0.549223 0.111 Uiso 1 1 calc R U . . .
H2E2 H 0.332031 0.740696 0.514598 0.111 Uiso 1 1 calc R U . . .
H2E3 H 0.328648 0.823811 0.457506 0.111 Uiso 1 1 calc R U . . .
N3E N 0.4709(5) 0.7524(4) 0.4628(5) 0.0526(16) Uani 1 1 d . . . . .
C4E C 0.5310(7) 0.7782(5) 0.4950(6) 0.0510(18) Uani 1 1 d . . . . .
H4E H 0.499980 0.820671 0.542414 0.061 Uiso 1 1 calc R U . . .
O5E O 0.6258(5) 0.7510(4) 0.4680(4) 0.0607(15) Uani 1 1 d . . . . .
C1F C 0.8422(19) 0.4045(19) 0.7625(14) 0.096(8) Uiso 0.5 1 d D . P B 1
H1F1 H 0.868099 0.418029 0.807096 0.144 Uiso 0.5 1 calc R U P B 1
H1F2 H 0.843285 0.342222 0.763984 0.144 Uiso 0.5 1 calc R U P B 1
H1F3 H 0.772542 0.445099 0.770906 0.144 Uiso 0.5 1 calc R U P B 1
C2F C 0.984(2) 0.3247(16) 0.6459(18) 0.117(10) Uiso 0.5 1 d D . P B 1
H2F1 H 0.988578 0.311861 0.587480 0.175 Uiso 0.5 1 calc R U P B 1
H2F2 H 0.962800 0.280020 0.680672 0.175 Uiso 0.5 1 calc R U P B 1
H2F3 H 1.051256 0.322176 0.649284 0.175 Uiso 0.5 1 calc R U P B 1
N3F N 0.9090(12) 0.4169(10) 0.6773(10) 0.066(4) Uiso 0.5 1 d D . P B 1
C4F C 0.880(2) 0.4939(15) 0.6386(18) 0.109(9) Uiso 0.5 1 d D . P B 1
H4F H 0.921668 0.493187 0.583105 0.131 Uiso 0.5 1 calc R U P B 1
O5F O 0.8009(19) 0.5717(17) 0.6670(17) 0.148(9) Uiso 0.5 1 d D . P B 1
C1G C 0.8143(9) 0.9429(7) 0.0715(7) 0.077(3) Uani 1 1 d . . . . .
H1G1 H 0.845649 0.920811 0.012248 0.115 Uiso 1 1 calc R U . . .
H1G2 H 0.796181 1.008372 0.076611 0.115 Uiso 1 1 calc R U . . .
H1G3 H 0.753056 0.926879 0.093665 0.115 Uiso 1 1 calc R U . . .
C2G C 0.9801(10) 0.9239(9) 0.0982(8) 0.092(4) Uani 1 1 d . . . . .
H2G1 H 1.026146 0.885981 0.127772 0.137 Uiso 1 1 calc R U . . .
H2G2 H 0.964182 0.987232 0.115327 0.137 Uiso 1 1 calc R U . . .
H2G3 H 1.012765 0.913103 0.037476 0.137 Uiso 1 1 calc R U . . .
N3G N 0.8859(6) 0.9022(5) 0.1193(5) 0.0607(18) Uani 1 1 d . . . . .
C4G C 0.8664(11) 0.8452(7) 0.1772(7) 0.082(3) Uani 1 1 d . . . . .
H4G H 0.914421 0.821453 0.207435 0.098 Uiso 1 1 calc R U . . .
O5G O 0.7905(7) 0.8206(5) 0.1950(6) 0.092(3) Uani 1 1 d . . . . .
C1H C 0.3991(18) 0.1108(19) 0.0172(16) 0.231(16) Uani 1 1 d . . . . .
H1H1 H 0.352694 0.127532 -0.017565 0.346 Uiso 1 1 calc R U . . .
H1H2 H 0.401619 0.052023 0.038293 0.346 Uiso 1 1 calc R U . . .
H1H3 H 0.467063 0.107982 -0.016516 0.346 Uiso 1 1 calc R U . . .
C2H C 0.2628(12) 0.1909(13) 0.1427(16) 0.188(11) Uani 1 1 d . . . . .
H2H1 H 0.261875 0.133978 0.166767 0.282 Uiso 1 1 calc R U . . .
H2H2 H 0.214865 0.208644 0.109368 0.282 Uiso 1 1 calc R U . . .
H2H3 H 0.243394 0.237422 0.188122 0.282 Uiso 1 1 calc R U . . .
N3H N 0.3619(8) 0.1803(8) 0.0905(7) 0.091(3) Uani 1 1 d . . . . .
C4H C 0.4274(9) 0.2131(9) 0.1017(7) 0.080(3) Uani 1 1 d . . . . .
H4H H 0.405035 0.254753 0.149157 0.096 Uiso 1 1 calc R U . . .
O5H O 0.5167(5) 0.1968(6) 0.0577(5) 0.082(2) Uani 1 1 d . . . . .
C1I C 0.359(2) 0.340(2) 0.8795(18) 0.17(2) Uani 0.5 1 d D . P C 1
H1I1 H 0.307404 0.369164 0.851477 0.262 Uiso 0.5 1 calc R U P C 1
H1I2 H 0.359972 0.278187 0.889408 0.262 Uiso 0.5 1 calc R U P C 1
H1I3 H 0.425742 0.338182 0.843702 0.262 Uiso 0.5 1 calc R U P C 1
C2I C 0.2363(11) 0.4087(13) 1.0238(13) 0.074(6) Uani 0.5 1 d D . P C 1
H2I1 H 0.235629 0.443523 1.072016 0.110 Uiso 0.5 1 calc R U P C 1
H2I2 H 0.226062 0.352301 1.041992 0.110 Uiso 0.5 1 calc R U P C 1
H2I3 H 0.181732 0.443423 1.000609 0.110 Uiso 0.5 1 calc R U P C 1
N3I N 0.3361(11) 0.3886(10) 0.9580(11) 0.066(4) Uani 0.5 1 d D . P C 1
C4I C 0.4175(15) 0.4050(12) 0.9642(17) 0.134(16) Uani 0.5 1 d D . P C 1
H4I H 0.400312 0.448972 1.008706 0.161 Uiso 0.5 1 calc R U P C 1
O5I O 0.5192(13) 0.3757(11) 0.9239(12) 0.088(5) Uani 0.5 1 d . . P C 1
O1W O 0.788(2) 0.4614(15) 0.7820(14) 0.120(8) Uani 0.5 1 d . . P D 2
O2W O 0.4639(14) 0.3736(12) 0.8727(14) 0.109(7) Uani 0.5 1 d . . P E 2
O3W O 0.6321(14) 0.4076(12) 0.9038(11) 0.096(5) Uani 0.5 1 d . . P F 3


_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 1.667(5) . ?
Mo1 N3A 2.148(6) . ?
Mo1 S1 2.303(2) . ?
Mo1 S2 2.3239(17) . ?
Mo1 S5A 2.457(2) . ?
Mo1 Mo2 2.8525(9) . ?
Mo2 O2 1.669(6) . ?
Mo2 N3C 2.145(6) . ?
Mo2 S2 2.3040(18) . ?
Mo2 S1 2.3068(18) . ?
Mo2 S5C 2.459(2) . ?
Mo3 O4 1.666(5) . ?
Mo3 N3D 2.133(7) . ?
Mo3 S3 2.315(2) . ?
Mo3 S4 2.3233(18) . ?
Mo3 S5D 2.454(2) . ?
Mo3 Mo4 2.8448(10) . ?
Mo4 O3 1.665(6) . ?
Mo4 N3B 2.143(6) . ?
Mo4 S4 2.2899(19) . ?
Mo4 S3 2.316(2) . ?
Mo4 S5B 2.460(2) . ?
S5A C2A 1.731(8) . ?
S5B C2B 1.743(8) . ?
S5C C2C 1.742(8) . ?
S5D C2D 1.712(8) . ?
N1A C2A 1.307(10) . ?
N1A H1A1 0.8700 . ?
N1A H1A2 0.8700 . ?
C2A N3A 1.326(9) . ?
N3A N4A 1.384(8) . ?
N4A C5A 1.281(9) . ?
C5A C6A 1.468(9) . ?
C5A H5A 0.9400 . ?
C6A C9A 1.388(9) . ?
C6A C7A 1.399(9) . ?
C7A C8A 1.386(10) . ?
C7A H7A 0.9400 . ?
C8A C7B 1.397(10) . ?
C8A C10A 1.534(9) . ?
C9A C6B 1.382(9) . ?
C9A H9A 0.9400 . ?
N1B C2B 1.305(10) . ?
N1B H1B1 0.8700 . ?
N1B H1B2 0.8700 . ?
C2B N3B 1.330(9) . ?
N3B N4B 1.382(8) . ?
N4B C5B 1.279(9) . ?
C5B C6B 1.461(9) . ?
C5B H5B 0.9400 . ?
C6B C7B 1.416(9) . ?
C7B H7B 0.9400 . ?
C10A C11C 1.500(13) . ?
C10A C11B 1.511(14) . ?
C10A C11A 1.572(15) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C11A H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C11B H11E 0.9700 . ?
C11B H11F 0.9700 . ?
C11C H11G 0.9700 . ?
C11C H11H 0.9700 . ?
C11C H11I 0.9700 . ?
N1C C2C 1.298(11) . ?
N1C H1C1 0.8700 . ?
N1C H1C2 0.8700 . ?
C2C N3C 1.323(10) . ?
N3C N4C 1.395(8) . ?
N4C C5C 1.283(9) . ?
C5C C6C 1.465(9) . ?
C5C H5C 0.9400 . ?
C6C C7C 1.399(10) . ?
C6C C9C 1.400(9) . ?
C7C C8C 1.403(9) . ?
C7C H7C 0.9400 . ?
C8C C7D 1.395(10) . ?
C8C C10C 1.538(10) . ?
C9C C6D 1.387(9) . ?
C9C H9B 0.9400 . ?
N1D C2D 1.316(11) . ?
N1D H1D1 0.8700 . ?
N1D H1D2 0.8700 . ?
C2D N3D 1.343(9) . ?
N3D N4D 1.399(8) . ?
N4D C5D 1.284(9) . ?
C5D C6D 1.481(9) . ?
C5D H5D 0.9400 . ?
C6D C7D 1.389(10) . ?
C7D H7D 0.9400 . ?
C10C C11I 1.42(3) . ?
C10C C11F 1.478(16) . ?
C10C C11H 1.53(3) . ?
C10C C11D 1.563(15) . ?
C10C C11E 1.567(17) . ?
C10C C11G 1.64(3) . ?
C11D H11J 0.9700 . ?
C11D H11K 0.9700 . ?
C11D H11L 0.9700 . ?
C11E H11M 0.9700 . ?
C11E H11N 0.9700 . ?
C11E H11O 0.9700 . ?
C11F H11P 0.9700 . ?
C11F H11Q 0.9700 . ?
C11F H11R 0.9700 . ?
C11G H11S 0.9700 . ?
C11G H11T 0.9700 . ?
C11G H11U 0.9700 . ?
C11H H11V 0.9700 . ?
C11H H11W 0.9700 . ?
C11H H11X 0.9700 . ?
C11I H11Z 0.9700 . ?
C11I H111 0.9700 . ?
C11I H112 0.9700 . ?
C1E N3E 1.462(12) . ?
C1E H1E1 0.9700 . ?
C1E H1E2 0.9700 . ?
C1E H1E3 0.9700 . ?
C2E N3E 1.473(11) . ?
C2E H2E1 0.9700 . ?
C2E H2E2 0.9700 . ?
C2E H2E3 0.9700 . ?
N3E C4E 1.304(10) . ?
C4E O5E 1.240(10) . ?
C4E H4E 0.9400 . ?
C1F N3F 1.512(17) . ?
C1F H1F1 0.9700 . ?
C1F H1F2 0.9700 . ?
C1F H1F3 0.9700 . ?
C2F N3F 1.490(17) . ?
C2F H2F1 0.9700 . ?
C2F H2F2 0.9700 . ?
C2F H2F3 0.9700 . ?
N3F C4F 1.347(17) . ?
C4F O5F 1.348(18) . ?
C4F H4F 0.9400 . ?
C1G N3G 1.449(13) . ?
C1G H1G1 0.9700 . ?
C1G H1G2 0.9700 . ?
C1G H1G3 0.9700 . ?
C2G N3G 1.458(14) . ?
C2G H2G1 0.9700 . ?
C2G H2G2 0.9700 . ?
C2G H2G3 0.9700 . ?
N3G C4G 1.328(14) . ?
C4G O5G 1.237(15) . ?
C4G H4G 0.9400 . ?
C1H N3H 1.50(2) . ?
C1H H1H1 0.9700 . ?
C1H H1H2 0.9700 . ?
C1H H1H3 0.9700 . ?
C2H N3H 1.404(17) . ?
C2H H2H1 0.9700 . ?
C2H H2H2 0.9700 . ?
C2H H2H3 0.9700 . ?
N3H C4H 1.274(14) . ?
C4H O5H 1.232(13) . ?
C4H H4H 0.9400 . ?
C1I N3I 1.417(19) . ?
C1I H1I1 0.9700 . ?
C1I H1I2 0.9700 . ?
C1I H1I3 0.9700 . ?
C2I N3I 1.480(16) . ?
C2I H2I1 0.9700 . ?
C2I H2I2 0.9700 . ?
C2I H2I3 0.9700 . ?
N3I C4I 1.314(18) . ?
C4I O5I 1.35(2) . ?
C4I H4I 0.9400 . ?

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 N3A 105.2(3) . . ?
O1 Mo1 S1 107.2(2) . . ?
N3A Mo1 S1 140.62(18) . . ?
O1 Mo1 S2 110.1(2) . . ?
N3A Mo1 S2 87.92(17) . . ?
S1 Mo1 S2 101.29(7) . . ?
O1 Mo1 S5A 109.6(2) . . ?
N3A Mo1 S5A 65.74(16) . . ?
S1 Mo1 S5A 82.53(7) . . ?
S2 Mo1 S5A 136.72(8) . . ?
O1 Mo1 Mo2 107.9(2) . . ?
N3A Mo1 Mo2 134.45(17) . . ?
S1 Mo1 Mo2 51.83(5) . . ?
S2 Mo1 Mo2 51.63(5) . . ?
S5A Mo1 Mo2 127.50(6) . . ?
O2 Mo2 N3C 101.7(3) . . ?
O2 Mo2 S2 110.9(2) . . ?
N3C Mo2 S2 88.51(18) . . ?
O2 Mo2 S1 107.3(2) . . ?
N3C Mo2 S1 143.04(18) . . ?
S2 Mo2 S1 101.77(7) . . ?
O2 Mo2 S5C 115.6(2) . . ?
N3C Mo2 S5C 65.58(17) . . ?
S2 Mo2 S5C 130.05(9) . . ?
S1 Mo2 S5C 81.25(8) . . ?
O2 Mo2 Mo1 108.7(2) . . ?
N3C Mo2 Mo1 136.68(18) . . ?
S2 Mo2 Mo1 52.26(4) . . ?
S1 Mo2 Mo1 51.70(5) . . ?
S5C Mo2 Mo1 122.92(6) . . ?
O4 Mo3 N3D 105.9(3) . . ?
O4 Mo3 S3 108.0(2) . . ?
N3D Mo3 S3 140.14(17) . . ?
O4 Mo3 S4 109.6(2) . . ?
N3D Mo3 S4 86.60(17) . . ?
S3 Mo3 S4 101.03(7) . . ?
O4 Mo3 S5D 109.9(2) . . ?
N3D Mo3 S5D 66.01(16) . . ?
S3 Mo3 S5D 83.05(8) . . ?
S4 Mo3 S5D 136.67(7) . . ?
O4 Mo3 Mo4 107.2(2) . . ?
N3D Mo3 Mo4 133.15(17) . . ?
S3 Mo3 Mo4 52.11(6) . . ?
S4 Mo3 Mo4 51.40(5) . . ?
S5D Mo3 Mo4 128.65(6) . . ?
O3 Mo4 N3B 98.0(3) . . ?
O3 Mo4 S4 112.1(2) . . ?
N3B Mo4 S4 87.55(18) . . ?
O3 Mo4 S3 106.7(2) . . ?
N3B Mo4 S3 147.35(17) . . ?
S4 Mo4 S3 102.01(8) . . ?
O3 Mo4 S5B 118.9(2) . . ?
N3B Mo4 S5B 65.81(17) . . ?
S4 Mo4 S5B 124.52(8) . . ?
S3 Mo4 S5B 83.48(8) . . ?
O3 Mo4 Mo3 108.4(2) . . ?
N3B Mo4 Mo3 137.82(18) . . ?
S4 Mo4 Mo3 52.46(5) . . ?
S3 Mo4 Mo3 52.07(6) . . ?
S5B Mo4 Mo3 122.71(7) . . ?
Mo1 S1 Mo2 76.46(6) . . ?
Mo2 S2 Mo1 76.10(5) . . ?
Mo3 S3 Mo4 75.81(6) . . ?
Mo4 S4 Mo3 76.14(5) . . ?
C2A S5A Mo1 80.8(2) . . ?
C2B S5B Mo4 80.8(3) . . ?
C2C S5C Mo2 80.7(3) . . ?
C2D S5D Mo3 80.6(3) . . ?
C2A N1A H1A1 120.0 . . ?
C2A N1A H1A2 120.0 . . ?
H1A1 N1A H1A2 120.0 . . ?
N1A C2A N3A 127.4(7) . . ?
N1A C2A S5A 122.7(6) . . ?
N3A C2A S5A 109.9(5) . . ?
C2A N3A N4A 116.1(6) . . ?
C2A N3A Mo1 103.2(5) . . ?
N4A N3A Mo1 139.7(4) . . ?
C5A N4A N3A 115.9(6) . . ?
N4A C5A C6A 123.3(6) . . ?
N4A C5A H5A 118.4 . . ?
C6A C5A H5A 118.4 . . ?
C9A C6A C7A 118.9(6) . . ?
C9A C6A C5A 119.4(6) . . ?
C7A C6A C5A 121.7(6) . . ?
C8A C7A C6A 121.3(6) . . ?
C8A C7A H7A 119.4 . . ?
C6A C7A H7A 119.4 . . ?
C7A C8A C7B 118.9(6) . . ?
C7A C8A C10A 119.7(7) . . ?
C7B C8A C10A 121.3(7) . . ?
C6B C9A C6A 121.6(6) . . ?
C6B C9A H9A 119.2 . . ?
C6A C9A H9A 119.2 . . ?
C2B N1B H1B1 120.0 . . ?
C2B N1B H1B2 120.0 . . ?
H1B1 N1B H1B2 120.0 . . ?
N1B C2B N3B 126.0(7) . . ?
N1B C2B S5B 124.8(6) . . ?
N3B C2B S5B 109.1(6) . . ?
C2B N3B N4B 115.7(6) . . ?
C2B N3B Mo4 103.7(5) . . ?
N4B N3B Mo4 140.4(5) . . ?
C5B N4B N3B 115.2(6) . . ?
N4B C5B C6B 121.0(6) . . ?
N4B C5B H5B 119.5 . . ?
C6B C5B H5B 119.5 . . ?
C9A C6B C7B 118.6(6) . . ?
C9A C6B C5B 120.6(6) . . ?
C7B C6B C5B 120.8(6) . . ?
C8A C7B C6B 120.7(6) . . ?
C8A C7B H7B 119.7 . . ?
C6B C7B H7B 119.7 . . ?
C11C C10A C11B 111.8(10) . . ?
C11C C10A C8A 113.7(7) . . ?
C11B C10A C8A 110.3(8) . . ?
C11C C10A C11A 107.4(9) . . ?
C11B C10A C11A 104.9(9) . . ?
C8A C10A C11A 108.3(8) . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C10A C11B H11D 109.5 . . ?
C10A C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10A C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C10A C11C H11G 109.5 . . ?
C10A C11C H11H 109.5 . . ?
H11G C11C H11H 109.5 . . ?
C10A C11C H11I 109.5 . . ?
H11G C11C H11I 109.5 . . ?
H11H C11C H11I 109.5 . . ?
C2C N1C H1C1 120.0 . . ?
C2C N1C H1C2 120.0 . . ?
H1C1 N1C H1C2 120.0 . . ?
N1C C2C N3C 126.7(8) . . ?
N1C C2C S5C 124.2(6) . . ?
N3C C2C S5C 109.0(6) . . ?
C2C N3C N4C 115.6(7) . . ?
C2C N3C Mo2 103.7(5) . . ?
N4C N3C Mo2 139.9(5) . . ?
C5C N4C N3C 114.4(6) . . ?
N4C C5C C6C 120.7(6) . . ?
N4C C5C H5C 119.6 . . ?
C6C C5C H5C 119.6 . . ?
C7C C6C C9C 119.9(6) . . ?
C7C C6C C5C 122.3(6) . . ?
C9C C6C C5C 117.8(6) . . ?
C6C C7C C8C 120.5(6) . . ?
C6C C7C H7C 119.7 . . ?
C8C C7C H7C 119.7 . . ?
C7D C8C C7C 118.5(6) . . ?
C7D C8C C10C 122.2(6) . . ?
C7C C8C C10C 119.3(6) . . ?
C6D C9C C6C 119.7(6) . . ?
C6D C9C H9B 120.2 . . ?
C6C C9C H9B 120.2 . . ?
C2D N1D H1D1 120.0 . . ?
C2D N1D H1D2 120.0 . . ?
H1D1 N1D H1D2 120.0 . . ?
N1D C2D N3D 125.2(7) . . ?
N1D C2D S5D 124.7(6) . . ?
N3D C2D S5D 110.1(6) . . ?
C2D N3D N4D 116.1(6) . . ?
C2D N3D Mo3 102.3(5) . . ?
N4D N3D Mo3 139.7(5) . . ?
C5D N4D N3D 113.6(6) . . ?
N4D C5D C6D 121.6(7) . . ?
N4D C5D H5D 119.2 . . ?
C6D C5D H5D 119.2 . . ?
C9C C6D C7D 120.2(6) . . ?
C9C C6D C5D 116.9(6) . . ?
C7D C6D C5D 122.8(6) . . ?
C6D C7D C8C 121.2(6) . . ?
C6D C7D H7D 119.4 . . ?
C8C C7D H7D 119.4 . . ?
C11I C10C C11H 109(2) . . ?
C11I C10C C8C 117.1(13) . . ?
C11F C10C C8C 113.2(8) . . ?
C11H C10C C8C 107.0(12) . . ?
C11F C10C C11D 109.7(10) . . ?
C8C C10C C11D 109.3(7) . . ?
C11F C10C C11E 109.1(10) . . ?
C8C C10C C11E 108.9(7) . . ?
C11D C10C C11E 106.4(10) . . ?
C11I C10C C11G 111.5(19) . . ?
C11H C10C C11G 105.3(19) . . ?
C8C C10C C11G 106.5(12) . . ?
C10C C11D H11J 109.5 . . ?
C10C C11D H11K 109.5 . . ?
H11J C11D H11K 109.5 . . ?
C10C C11D H11L 109.5 . . ?
H11J C11D H11L 109.5 . . ?
H11K C11D H11L 109.5 . . ?
C10C C11E H11M 109.5 . . ?
C10C C11E H11N 109.5 . . ?
H11M C11E H11N 109.5 . . ?
C10C C11E H11O 109.5 . . ?
H11M C11E H11O 109.5 . . ?
H11N C11E H11O 109.5 . . ?
C10C C11F H11P 109.5 . . ?
C10C C11F H11Q 109.5 . . ?
H11P C11F H11Q 109.5 . . ?
C10C C11F H11R 109.5 . . ?
H11P C11F H11R 109.5 . . ?
H11Q C11F H11R 109.5 . . ?
C10C C11G H11S 109.5 . . ?
C10C C11G H11T 109.5 . . ?
H11S C11G H11T 109.5 . . ?
C10C C11G H11U 109.5 . . ?
H11S C11G H11U 109.5 . . ?
H11T C11G H11U 109.5 . . ?
C10C C11H H11V 109.5 . . ?
C10C C11H H11W 109.5 . . ?
H11V C11H H11W 109.5 . . ?
C10C C11H H11X 109.5 . . ?
H11V C11H H11X 109.5 . . ?
H11W C11H H11X 109.5 . . ?
C10C C11I H11Z 109.5 . . ?
C10C C11I H111 109.5 . . ?
H11Z C11I H111 109.5 . . ?
C10C C11I H112 109.5 . . ?
H11Z C11I H112 109.5 . . ?
H111 C11I H112 109.5 . . ?
N3E C1E H1E1 109.5 . . ?
N3E C1E H1E2 109.5 . . ?
H1E1 C1E H1E2 109.5 . . ?
N3E C1E H1E3 109.5 . . ?
H1E1 C1E H1E3 109.5 . . ?
H1E2 C1E H1E3 109.5 . . ?
N3E C2E H2E1 109.5 . . ?
N3E C2E H2E2 109.5 . . ?
H2E1 C2E H2E2 109.5 . . ?
N3E C2E H2E3 109.5 . . ?
H2E1 C2E H2E3 109.5 . . ?
H2E2 C2E H2E3 109.5 . . ?
C4E N3E C1E 121.5(8) . . ?
C4E N3E C2E 120.9(8) . . ?
C1E N3E C2E 117.6(8) . . ?
O5E C4E N3E 125.1(8) . . ?
O5E C4E H4E 117.4 . . ?
N3E C4E H4E 117.4 . . ?
N3F C1F H1F1 109.5 . . ?
N3F C1F H1F2 109.5 . . ?
H1F1 C1F H1F2 109.5 . . ?
N3F C1F H1F3 109.5 . . ?
H1F1 C1F H1F3 109.5 . . ?
H1F2 C1F H1F3 109.5 . . ?
N3F C2F H2F1 109.5 . . ?
N3F C2F H2F2 109.5 . . ?
H2F1 C2F H2F2 109.5 . . ?
N3F C2F H2F3 109.5 . . ?
H2F1 C2F H2F3 109.5 . . ?
H2F2 C2F H2F3 109.5 . . ?
C4F N3F C2F 133(2) . . ?
C4F N3F C1F 121(2) . . ?
C2F N3F C1F 104.9(14) . . ?
N3F C4F O5F 130(3) . . ?
N3F C4F H4F 114.9 . . ?
O5F C4F H4F 114.9 . . ?
N3G C1G H1G1 109.5 . . ?
N3G C1G H1G2 109.5 . . ?
H1G1 C1G H1G2 109.5 . . ?
N3G C1G H1G3 109.5 . . ?
H1G1 C1G H1G3 109.5 . . ?
H1G2 C1G H1G3 109.5 . . ?
N3G C2G H2G1 109.5 . . ?
N3G C2G H2G2 109.5 . . ?
H2G1 C2G H2G2 109.5 . . ?
N3G C2G H2G3 109.5 . . ?
H2G1 C2G H2G3 109.5 . . ?
H2G2 C2G H2G3 109.5 . . ?
C4G N3G C1G 120.2(10) . . ?
C4G N3G C2G 122.7(10) . . ?
C1G N3G C2G 117.1(9) . . ?
O5G C4G N3G 125.8(11) . . ?
O5G C4G H4G 117.1 . . ?
N3G C4G H4G 117.1 . . ?
N3H C1H H1H1 109.5 . . ?
N3H C1H H1H2 109.5 . . ?
H1H1 C1H H1H2 109.5 . . ?
N3H C1H H1H3 109.5 . . ?
H1H1 C1H H1H3 109.5 . . ?
H1H2 C1H H1H3 109.5 . . ?
N3H C2H H2H1 109.5 . . ?
N3H C2H H2H2 109.5 . . ?
H2H1 C2H H2H2 109.5 . . ?
N3H C2H H2H3 109.5 . . ?
H2H1 C2H H2H3 109.5 . . ?
H2H2 C2H H2H3 109.5 . . ?
C4H N3H C2H 129.5(15) . . ?
C4H N3H C1H 116.0(12) . . ?
C2H N3H C1H 114.0(14) . . ?
O5H C4H N3H 127.8(13) . . ?
O5H C4H H4H 116.1 . . ?
N3H C4H H4H 116.1 . . ?
N3I C1I H1I1 109.5 . . ?
N3I C1I H1I2 109.5 . . ?
H1I1 C1I H1I2 109.5 . . ?
N3I C1I H1I3 109.5 . . ?
H1I1 C1I H1I3 109.5 . . ?
H1I2 C1I H1I3 109.5 . . ?
N3I C2I H2I1 109.5 . . ?
N3I C2I H2I2 109.5 . . ?
H2I1 C2I H2I2 109.5 . . ?
N3I C2I H2I3 109.5 . . ?
H2I1 C2I H2I3 109.5 . . ?
H2I2 C2I H2I3 109.5 . . ?
C4I N3I C1I 110(2) . . ?
C4I N3I C2I 127.4(19) . . ?
C1I N3I C2I 122(2) . . ?
N3I C4I O5I 137(2) . . ?
N3I C4I H4I 111.3 . . ?
O5I C4I H4I 111.3 . . ?

_refine_diff_density_max         2.198
_refine_diff_density_min         -1.105
_refine_diff_density_rms         0.155

####################################################################### 
# 
# 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_DC193
_database_code_depnum_ccdc_archive 'CCDC 2194036'
loop_
_audit_author_name
_audit_author_address
'Regis Guillot'
;ICMMO UMR CNRS Universite Paris Saclay FRANCE
France
;
_audit_update_record             
;
2022-08-01 deposited with the CCDC.	2023-02-07 downloaded from the CCDC.
;

#2811_GuillotICMMO_T150K

_audit_creation_method           SHELXL-2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H30 Mo2 N6 O4 S4, 3(C3 H7 N O)'
_chemical_formula_sum            'C35 H51 Mo2 N9 O7 S4'
_chemical_formula_weight         1029.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0031 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0109 0.0061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1250 0.1239 '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'

_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                   9.8604(4)
_cell_length_b                   11.8441(5)
_cell_length_c                   21.7263(9)
_cell_angle_alpha                74.869(2)
_cell_angle_beta                 79.023(2)
_cell_angle_gamma                65.735(2)
_cell_volume                     2223.01(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    9408
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      36.44


_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_F_000             1056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.807
_shelx_estimated_absorpt_T_min   0.806
_shelx_estimated_absorpt_T_max   0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8660
_exptl_absorpt_correction_T_max  0.9471
_exptl_absorpt_process_details   'Bruker APEX2'
_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            112483
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.927
_diffrn_reflns_theta_max         36.450
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             19646
_reflns_number_gt                17397
_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    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0085P)²+1.8830P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19646
_refine_ls_number_parameters     520
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0625
_refine_ls_wR_factor_gt          0.0579
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_restrained_S_all      1.212
_refine_ls_shift/su_max          0.005
_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
C2A C -0.15582(14) 0.85405(12) 0.40960(6) 0.0175(2) Uani 1 1 d . . . . .
C2B C 0.05811(15) 1.14990(13) 0.08007(7) 0.0224(2) Uani 1 1 d . . . . .
C5A C 0.15613(14) 0.62757(11) 0.35243(6) 0.0172(2) Uani 1 1 d . . . . .
H5A H 0.224142 0.668638 0.345911 0.021 Uiso 1 1 calc R U . . .
C5B C 0.38981(16) 0.89841(13) 0.11055(7) 0.0229(2) Uani 1 1 d . . . . .
H5B H 0.393239 0.901409 0.153472 0.028 Uiso 1 1 calc R U . . .
C6A C 0.20898(14) 0.49726(11) 0.34367(6) 0.0173(2) Uani 1 1 d . . . . .
C6B C 0.51793(15) 0.81160(13) 0.07756(7) 0.0232(2) Uani 1 1 d . . . . .
C7A C 0.11087(16) 0.44941(14) 0.33175(7) 0.0231(2) Uani 1 1 d . . . . .
H7A H 0.008099 0.502093 0.329319 0.028 Uiso 1 1 calc R U . . .
C7B C 0.53630(17) 0.82909(15) 0.01103(7) 0.0264(3) Uani 1 1 d . . . . .
H7B H 0.464250 0.898323 -0.013703 0.032 Uiso 1 1 calc R U . . .
C8A C 0.16127(19) 0.32608(15) 0.32341(8) 0.0305(3) Uani 1 1 d . . . . .
H8A H 0.093536 0.294652 0.315097 0.037 Uiso 1 1 calc R U . . .
C8B C 0.65923(18) 0.74599(16) -0.01938(8) 0.0300(3) Uani 1 1 d . . . . .
H8B H 0.671959 0.758678 -0.064790 0.036 Uiso 1 1 calc R U . . .
C9A C 0.3108(2) 0.24894(14) 0.32726(8) 0.0305(3) Uani 1 1 d . . . . .
H9A H 0.344890 0.163860 0.322458 0.037 Uiso 1 1 calc R U . . .
C9B C 0.76298(18) 0.64464(16) 0.01688(9) 0.0318(3) Uani 1 1 d . . . . .
H9B H 0.845907 0.587048 -0.004046 0.038 Uiso 1 1 calc R U . . .
C10A C 0.41110(17) 0.29426(13) 0.33800(7) 0.0260(3) Uani 1 1 d . . . . .
H10A H 0.513755 0.240932 0.340049 0.031 Uiso 1 1 calc R U . . .
C10B C 0.74850(17) 0.62539(15) 0.08304(9) 0.0312(3) Uani 1 1 d . . . . .
H10B H 0.820517 0.555202 0.107343 0.037 Uiso 1 1 calc R U . . .
C11A C 0.36071(15) 0.41885(12) 0.34584(6) 0.0197(2) Uani 1 1 d . . . . .
C11B C 0.62681(16) 0.71037(14) 0.11356(8) 0.0265(3) Uani 1 1 d . . . . .
C13A C 0.60867(15) 0.40740(14) 0.34231(8) 0.0261(3) Uani 1 1 d . . . . .
H13A H 0.629243 0.380667 0.300829 0.031 Uiso 1 1 calc R U . . .
H13B H 0.647432 0.331132 0.376185 0.031 Uiso 1 1 calc R U . . .
C13B C 0.68941(18) 0.59136(16) 0.21969(8) 0.0320(3) Uani 1 1 d . . . . .
H13C H 0.796883 0.576805 0.210358 0.038 Uiso 1 1 calc R U . . .
H13D H 0.675125 0.516409 0.214604 0.038 Uiso 1 1 calc R U . . .
C14A C 0.68326(17) 0.49727(16) 0.33950(8) 0.0302(3) Uani 1 1 d . . . . .
H14A H 0.792824 0.452347 0.332619 0.036 Uiso 1 1 calc R U . . .
H14B H 0.660846 0.523243 0.381257 0.036 Uiso 1 1 calc R U . . .
C14B C 0.63385(19) 0.61556(16) 0.28660(8) 0.0322(3) Uani 1 1 d . . . . .
H14C H 0.523293 0.654122 0.290199 0.039 Uiso 1 1 calc R U . . .
H14D H 0.670036 0.677532 0.293414 0.039 Uiso 1 1 calc R U . . .
C15A C -0.36807(19) 0.83108(15) 0.48342(8) 0.0306(3) Uani 1 1 d . . . . .
H15A H -0.375359 0.906309 0.497767 0.037 Uiso 1 1 calc R U . . .
H15B H -0.372856 0.765901 0.522083 0.037 Uiso 1 1 calc R U . . .
C15B C -0.06114(17) 1.27536(15) -0.01708(7) 0.0276(3) Uani 1 1 d . . . . .
H15C H -0.020323 1.287137 -0.062545 0.033 Uiso 1 1 calc R U . . .
H15D H -0.074430 1.350580 -0.001078 0.033 Uiso 1 1 calc R U . . .
C16A C -0.49881(18) 0.86677(16) 0.44660(10) 0.0367(4) Uani 1 1 d . . . . .
H16A H -0.595842 0.899084 0.468111 0.044 Uiso 1 1 calc R U . . .
C16B C -0.21057(19) 1.26799(16) -0.01320(8) 0.0313(3) Uani 1 1 d . . . . .
H16B H -0.215312 1.196121 -0.022965 0.038 Uiso 1 1 calc R U . . .
C17A C -0.4901(2) 0.8571(2) 0.38783(11) 0.0478(5) Uani 1 1 d . . . . .
H17A H -0.395145 0.825207 0.364624 0.057 Uiso 1 1 calc R U . . .
H17B H -0.578661 0.881865 0.367936 0.057 Uiso 1 1 calc R U . . .
C17B C -0.3358(2) 1.35787(18) 0.00331(10) 0.0394(4) Uani 1 1 d . . . . .
H17C H -0.333025 1.430374 0.013231 0.047 Uiso 1 1 calc R U . . .
H17D H -0.428738 1.350163 0.005293 0.047 Uiso 1 1 calc R U . . .
C100 C 0.7850(3) 0.93968(19) 0.12768(10) 0.0450(5) Uani 1 1 d . . . . .
H100 H 0.842709 0.852131 0.140749 0.054 Uiso 1 1 calc R U . . .
C101 C 0.7046(4) 0.9413(3) 0.23974(11) 0.0704(8) Uani 1 1 d . . . . .
H101 H 0.781339 0.855348 0.244656 0.106 Uiso 1 1 calc R U . . .
H102 H 0.606124 0.937164 0.254491 0.106 Uiso 1 1 calc R U . . .
H103 H 0.724592 0.988837 0.265287 0.106 Uiso 1 1 calc R U . . .
C102 C 0.6110(2) 1.1357(2) 0.15781(10) 0.0456(5) Uani 1 1 d . . . . .
H104 H 0.506532 1.144794 0.169228 0.068 Uiso 1 1 calc R U . . .
H105 H 0.626526 1.168272 0.111801 0.068 Uiso 1 1 calc R U . . .
H106 H 0.634800 1.183529 0.181888 0.068 Uiso 1 1 calc R U . . .
C103 C 0.1289(3) 0.62784(18) 0.18526(9) 0.0402(4) Uani 1 1 d . . . . .
H107 H 0.145020 0.691505 0.198342 0.048 Uiso 1 1 calc R U . . .
C104 C 0.2323(4) 0.4330(2) 0.14875(13) 0.0594(7) Uani 1 1 d . . . . .
H111 H 0.277569 0.430463 0.104616 0.089 Uiso 1 1 calc R U . . .
H112 H 0.125801 0.449802 0.150678 0.089 Uiso 1 1 calc R U . . .
H113 H 0.281897 0.351410 0.176747 0.089 Uiso 1 1 calc R U . . .
C105 C 0.3971(3) 0.5242(3) 0.17136(13) 0.0687(8) Uani 1 1 d . . . . .
H108 H 0.390661 0.596832 0.187082 0.103 Uiso 1 1 calc R U . . .
H109 H 0.449483 0.525665 0.128216 0.103 Uiso 1 1 calc R U . . .
H110 H 0.452064 0.445693 0.200118 0.103 Uiso 1 1 calc R U . . .
C106 C 0.11216(18) 0.56820(14) 0.52334(7) 0.0249(3) Uani 1 1 d . . . . .
H114 H 0.013190 0.580033 0.541958 0.030 Uiso 1 1 calc R U . . .
C107 C 0.3018(2) 0.65541(19) 0.48218(9) 0.0359(4) Uani 1 1 d . . . . .
H115 H 0.293928 0.728598 0.447117 0.054 Uiso 1 1 calc R U . . .
H116 H 0.349596 0.577645 0.465221 0.054 Uiso 1 1 calc R U . . .
H117 H 0.361889 0.652847 0.513990 0.054 Uiso 1 1 calc R U . . .
C108 C 0.0568(2) 0.78309(16) 0.53237(9) 0.0360(4) Uani 1 1 d . . . . .
H118 H 0.048261 0.854440 0.496143 0.054 Uiso 1 1 calc R U . . .
H119 H 0.098932 0.793072 0.567046 0.054 Uiso 1 1 calc R U . . .
H120 H -0.042419 0.780901 0.547664 0.054 Uiso 1 1 calc R U . . .
N1A N -0.22450(13) 0.78261(11) 0.44636(6) 0.0214(2) Uani 1 1 d . . . . .
H1A H -0.181099 0.700351 0.448735 0.026 Uiso 1 1 calc R U . . .
N1B N 0.04712(14) 1.16351(12) 0.01946(6) 0.0250(2) Uani 1 1 d . . . . .
H1B H 0.107726 1.102497 -0.000362 0.030 Uiso 1 1 calc R U . . .
N3A N -0.02772(12) 0.81172(10) 0.37281(5) 0.01772(18) Uani 1 1 d . . . . .
N3B N 0.16170(13) 1.05546(11) 0.11506(6) 0.0228(2) Uani 1 1 d . . . . .
N4A N 0.01783(12) 0.68560(10) 0.36891(5) 0.01855(19) Uani 1 1 d . . . . .
N4B N 0.27290(14) 0.97044(11) 0.08149(6) 0.0231(2) Uani 1 1 d . . . . .
N100 N 0.70728(19) 1.00362(15) 0.17330(7) 0.0374(3) Uani 1 1 d . . . . .
N101 N 0.24940(18) 0.53078(15) 0.16943(7) 0.0340(3) Uani 1 1 d . . . . .
N102 N 0.15383(16) 0.66594(12) 0.51204(6) 0.0263(2) Uani 1 1 d . . . . .
O1 O 0.14487(12) 0.97194(10) 0.37928(5) 0.02495(19) Uani 1 1 d . . . . .
O2 O 0.24778(12) 1.13005(11) 0.21679(6) 0.0270(2) Uani 1 1 d . . . . .
O12A O 0.45152(11) 0.47205(10) 0.35604(6) 0.0263(2) Uani 1 1 d . . . . .
O12B O 0.60197(14) 0.70301(12) 0.17794(6) 0.0351(3) Uani 1 1 d . . . . .
O100 O 0.7879(2) 0.98460(15) 0.07044(7) 0.0590(5) Uani 1 1 d . . . . .
O101 O -0.00037(19) 0.64157(17) 0.18432(8) 0.0572(4) Uani 1 1 d . . . . .
O102 O 0.19271(15) 0.46380(11) 0.51137(6) 0.0323(2) Uani 1 1 d . . . . .
S1 S 0.16045(4) 0.88008(3) 0.24824(2) 0.02168(6) Uani 1 1 d . . . . .
S2 S -0.09208(4) 1.18144(3) 0.28045(2) 0.02127(6) Uani 1 1 d . . . . .
S3A S -0.21559(4) 1.01680(3) 0.40147(2) 0.02128(6) Uani 1 1 d . . . . .
S3B S -0.05957(4) 1.25318(3) 0.12964(2) 0.02717(7) Uani 1 1 d . . . . .
Mo1 Mo 0.02430(2) 0.97545(2) 0.33345(2) 0.01554(2) Uani 1 1 d . . . . .
Mo2 Mo 0.10647(2) 1.09316(2) 0.20846(2) 0.01731(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
C2A N1A 1.3132(17) . ?
C2A N3A 1.3379(16) . ?
C2A S3A 1.7385(13) . ?
C2B N1B 1.3042(19) . ?
C2B N3B 1.3360(18) . ?
C2B S3B 1.7457(14) . ?
C5A N4A 1.2777(16) . ?
C5A C6A 1.4643(17) . ?
C5B N4B 1.2817(19) . ?
C5B C6B 1.4625(19) . ?
C6A C7A 1.3953(19) . ?
C6A C11A 1.4018(17) . ?
C6B C7B 1.393(2) . ?
C6B C11B 1.405(2) . ?
C7A C8A 1.386(2) . ?
C7B C8B 1.389(2) . ?
C8A C9A 1.384(2) . ?
C8B C9B 1.383(3) . ?
C9A C10A 1.382(2) . ?
C9B C10B 1.384(3) . ?
C10A C11A 1.3964(19) . ?
C10B C11B 1.395(2) . ?
C11A O12A 1.3638(17) . ?
C11B O12B 1.359(2) . ?
C13A O12A 1.4299(16) . ?
C13A C14A 1.507(2) . ?
C13B O12B 1.4316(19) . ?
C13B C14B 1.510(2) . ?
C14A C14B 1.527(2) . ?
C15A N1A 1.4565(18) . ?
C15A C16A 1.500(3) . ?
C15B N1B 1.4615(19) . ?
C15B C16B 1.497(2) . ?
C16A C17A 1.295(3) . ?
C16B C17B 1.318(3) . ?
C100 O100 1.218(2) . ?
C100 N100 1.330(3) . ?
C101 N100 1.440(3) . ?
C102 N100 1.445(3) . ?
C103 O101 1.220(3) . ?
C103 N101 1.334(3) . ?
C104 N101 1.426(3) . ?
C105 N101 1.434(3) . ?
C106 O102 1.2285(19) . ?
C106 N102 1.3316(19) . ?
C107 N102 1.448(2) . ?
C108 N102 1.450(2) . ?
N3A N4A 1.3930(15) . ?
N3A Mo1 2.1306(11) . ?
N3B N4B 1.3855(16) . ?
N3B Mo2 2.1134(12) . ?
O1 Mo1 1.6719(10) . ?
O2 Mo2 1.6743(11) . ?
S1 Mo2 2.3090(4) . ?
S1 Mo1 2.3248(3) . ?
S2 Mo1 2.3089(4) . ?
S2 Mo2 2.3189(3) . ?
S3A Mo1 2.4724(3) . ?
S3B Mo2 2.4552(4) . ?
Mo1 Mo2 2.84410(18) . ?

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
N1A C2A N3A 124.77(12) . . ?
N1A C2A S3A 125.65(10) . . ?
N3A C2A S3A 109.58(9) . . ?
N1B C2B N3B 126.23(13) . . ?
N1B C2B S3B 125.83(11) . . ?
N3B C2B S3B 107.94(10) . . ?
N4A C5A C6A 119.49(12) . . ?
N4B C5B C6B 119.95(13) . . ?
C7A C6A C11A 118.70(12) . . ?
C7A C6A C5A 121.05(11) . . ?
C11A C6A C5A 120.24(12) . . ?
C7B C6B C11B 119.25(13) . . ?
C7B C6B C5B 121.34(13) . . ?
C11B C6B C5B 119.39(13) . . ?
C8A C7A C6A 120.91(14) . . ?
C8B C7B C6B 120.44(15) . . ?
C9A C8A C7A 119.64(15) . . ?
C9B C8B C7B 119.54(15) . . ?
C10A C9A C8A 120.77(14) . . ?
C8B C9B C10B 121.36(14) . . ?
C9A C10A C11A 119.63(13) . . ?
C9B C10B C11B 119.14(15) . . ?
O12A C11A C10A 123.76(12) . . ?
O12A C11A C6A 115.93(11) . . ?
C10A C11A C6A 120.31(13) . . ?
O12B C11B C10B 124.63(15) . . ?
O12B C11B C6B 115.15(12) . . ?
C10B C11B C6B 120.22(15) . . ?
O12A C13A C14A 107.81(12) . . ?
O12B C13B C14B 105.47(13) . . ?
C13A C14A C14B 113.47(13) . . ?
C13B C14B C14A 114.17(14) . . ?
N1A C15A C16A 113.19(14) . . ?
N1B C15B C16B 113.70(13) . . ?
C17A C16A C15A 125.26(15) . . ?
C17B C16B C15B 122.18(17) . . ?
O100 C100 N100 125.10(19) . . ?
O101 C103 N101 125.38(19) . . ?
O102 C106 N102 124.60(15) . . ?
C2A N1A C15A 124.06(12) . . ?
C2B N1B C15B 123.07(13) . . ?
C2A N3A N4A 113.73(10) . . ?
C2A N3A Mo1 103.87(8) . . ?
N4A N3A Mo1 142.10(8) . . ?
C2B N3B N4B 115.45(12) . . ?
C2B N3B Mo2 105.12(9) . . ?
N4B N3B Mo2 139.28(9) . . ?
C5A N4A N3A 116.99(11) . . ?
C5B N4B N3B 115.68(12) . . ?
C100 N100 C101 121.3(2) . . ?
C100 N100 C102 121.30(17) . . ?
C101 N100 C102 117.16(19) . . ?
C103 N101 C104 119.90(19) . . ?
C103 N101 C105 121.1(2) . . ?
C104 N101 C105 119.0(2) . . ?
C106 N102 C107 120.55(14) . . ?
C106 N102 C108 121.44(15) . . ?
C107 N102 C108 117.91(14) . . ?
C11A O12A C13A 116.81(11) . . ?
C11B O12B C13B 119.52(13) . . ?
Mo2 S1 Mo1 75.725(11) . . ?
Mo1 S2 Mo2 75.842(11) . . ?
C2A S3A Mo1 80.37(4) . . ?
C2B S3B Mo2 80.93(5) . . ?
O1 Mo1 N3A 106.87(5) . . ?
O1 Mo1 S2 108.62(4) . . ?
N3A Mo1 S2 138.32(3) . . ?
O1 Mo1 S1 108.19(4) . . ?
N3A Mo1 S1 88.02(3) . . ?
S2 Mo1 S1 100.898(13) . . ?
O1 Mo1 S3A 105.21(4) . . ?
N3A Mo1 S3A 66.02(3) . . ?
S2 Mo1 S3A 84.022(12) . . ?
S1 Mo1 S3A 142.452(13) . . ?
O1 Mo1 Mo2 104.62(4) . . ?
N3A Mo1 Mo2 135.17(3) . . ?
S2 Mo1 Mo2 52.239(9) . . ?
S1 Mo1 Mo2 51.887(9) . . ?
S3A Mo1 Mo2 133.014(10) . . ?
O2 Mo2 N3B 101.97(5) . . ?
O2 Mo2 S1 110.08(4) . . ?
N3B Mo2 S1 88.59(3) . . ?
O2 Mo2 S2 107.47(4) . . ?
N3B Mo2 S2 143.33(4) . . ?
S1 Mo2 S2 101.070(13) . . ?
O2 Mo2 S3B 112.73(4) . . ?
N3B Mo2 S3B 65.97(3) . . ?
S1 Mo2 S3B 133.597(15) . . ?
S2 Mo2 S3B 82.559(13) . . ?
O2 Mo2 Mo1 105.27(4) . . ?
N3B Mo2 Mo1 138.14(3) . . ?
S1 Mo2 Mo1 52.388(9) . . ?
S2 Mo2 Mo1 51.920(9) . . ?
S3B Mo2 Mo1 127.751(10) . . ?

_refine_diff_density_max         1.379
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_DC138_a_a
_database_code_depnum_ccdc_archive 'CCDC 2191676'
loop_
_audit_author_name
_audit_author_address
'Jerome Marrot'
;Institut Lavoisier de Versailles
France
;
_audit_update_record             
;
2022-07-20 deposited with the CCDC.	2023-02-07 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            'C39 H47 Mo2 N6 O6 S4'
_chemical_formula_weight         1015.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_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                   11.2201(6)
_cell_length_b                   12.1164(6)
_cell_length_c                   18.3239(9)
_cell_angle_alpha                76.257(2)
_cell_angle_beta                 87.948(2)
_cell_angle_gamma                88.316(2)
_cell_volume                     2417.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    210(2)
_cell_measurement_reflns_used    9938
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      29.89

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_F_000             1038
_exptl_transmission_factor_min   0.6999
_exptl_transmission_factor_max   0.7460
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.738
_shelx_estimated_absorpt_T_min   0.866
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS (Sheldrick, V2016/2)'
_exptl_absorpt_special_details   
'Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,J. Appl. Cryst. 48 (2015) 3-10'
_diffrn_ambient_temperature      210(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            158731
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.118
_diffrn_reflns_theta_max         30.009
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             14040
_reflns_number_gt                11937
_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 APEX3'
_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    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0554P)²+1.8831P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14040
_refine_ls_number_parameters     563
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.1071
_refine_ls_wR_factor_gt          0.0974
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.002
_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 0.51261(2) 0.42471(2) 0.85957(2) 0.02485(3) Uani 1 1 d . . . . .
Mo2 Mo 0.69555(2) 0.43736(2) 0.74784(2) 0.02537(3) Uani 1 1 d . . . . .
S1 S 0.52346(4) 0.33275(4) 0.76140(3) 0.03035(9) Uani 1 1 d . . . . .
S2 S 0.64180(4) 0.57216(4) 0.81513(3) 0.03277(9) Uani 1 1 d . . . . .
S3A S 0.39496(4) 0.57650(4) 0.89828(3) 0.03621(10) Uani 1 1 d . . . . .
S3B S 0.75076(5) 0.60567(4) 0.65001(3) 0.03650(11) Uani 1 1 d . . . . .
O1 O 0.57116(14) 0.33773(13) 0.93515(8) 0.0390(3) Uani 1 1 d . . . . .
O2 O 0.81000(13) 0.36181(13) 0.79195(8) 0.0390(3) Uani 1 1 d . . . . .
C16A C 0.16670(17) 0.61998(17) 1.00044(11) 0.0323(4) Uani 1 1 d . . . . .
H16A H 0.239598 0.586684 1.019088 0.039 Uiso 1 1 calc R U . . .
C17A C 0.11098(19) 0.70232(18) 1.03086(11) 0.0372(4) Uani 1 1 d . . . . .
H17A H 0.147799 0.728596 1.068618 0.045 Uiso 1 1 calc R U . . .
C18A C 0.00075(19) 0.74614(18) 1.00562(12) 0.0390(4) Uani 1 1 d . . . . .
H18A H -0.037634 0.800938 1.027455 0.047 Uiso 1 1 calc R U . . .
C19A C -0.05464(17) 0.71074(17) 0.94848(12) 0.0350(4) Uani 1 1 d . . . . .
C20A C 0.00452(16) 0.63284(15) 0.91361(10) 0.0291(4) Uani 1 1 d . . . . .
C15A C 0.11391(15) 0.58684(15) 0.94199(10) 0.0275(3) Uani 1 1 d . . . . .
N1A N 0.16737(14) 0.49802(13) 0.91196(10) 0.0328(3) Uani 1 1 d . . . . .
H1A H 0.119318 0.447943 0.903156 0.039 Uiso 1 1 calc R U . . .
C2A C 0.28169(16) 0.48348(15) 0.89609(11) 0.0294(4) Uani 1 1 d . . . . .
N3A N 0.32519(14) 0.39351(13) 0.87319(10) 0.0311(3) Uani 1 1 d . . . . .
N4A N 0.23893(14) 0.31696(13) 0.86525(10) 0.0330(3) Uani 1 1 d . . . . .
C5A C 0.27636(17) 0.21839(15) 0.86033(11) 0.0321(4) Uani 1 1 d . . . . .
H5A H 0.358150 0.199531 0.863886 0.039 Uiso 1 1 calc R U . . .
C6A C 0.19144(18) 0.13474(16) 0.84911(11) 0.0338(4) Uani 1 1 d . . . . .
C7A C 0.0779(2) 0.16596(19) 0.82269(13) 0.0405(5) Uani 1 1 d . . . . .
H7A H 0.053562 0.242882 0.812173 0.049 Uiso 1 1 calc R U . . .
C8A C -0.0002(2) 0.0850(2) 0.81164(15) 0.0513(6) Uani 1 1 d . . . . .
H8A H -0.077095 0.106750 0.793991 0.062 Uiso 1 1 calc R U . . .
C9A C 0.0361(2) -0.0272(2) 0.82678(15) 0.0538(6) Uani 1 1 d . . . . .
H9A H -0.016463 -0.081657 0.818523 0.065 Uiso 1 1 calc R U . . .
C10A C 0.1476(2) -0.06196(19) 0.85375(14) 0.0480(5) Uani 1 1 d . . . . .
H10A H 0.170360 -0.139264 0.864205 0.058 Uiso 1 1 calc R U . . .
C11A C 0.2263(2) 0.01918(17) 0.86538(12) 0.0385(4) Uani 1 1 d . . . . .
O12A O 0.33744(15) -0.00490(12) 0.89287(11) 0.0480(4) Uani 1 1 d . . . . .
C13A C 0.3836(2) -0.11965(18) 0.90449(15) 0.0494(6) Uani 1 1 d . . . . .
H13A H 0.378656 -0.146774 0.858411 0.059 Uiso 1 1 calc R U . . .
H13B H 0.337861 -0.170335 0.944728 0.059 Uiso 1 1 calc R U . . .
C14A C 0.5114(2) -0.1173(2) 0.92582(14) 0.0490(6) Uani 1 1 d . . . . .
H14A H 0.546496 -0.193963 0.932767 0.059 Uiso 1 1 calc R U . . .
H14B H 0.513624 -0.095808 0.974047 0.059 Uiso 1 1 calc R U . . .
C14B C 0.5879(2) -0.03468(18) 0.86752(12) 0.0416(5) Uani 1 1 d . . . . .
H14C H 0.550470 0.041273 0.858095 0.050 Uiso 1 1 calc R U . . .
H14D H 0.666643 -0.030202 0.888025 0.050 Uiso 1 1 calc R U . . .
C13B C 0.6032(2) -0.07003(17) 0.79450(12) 0.0400(5) Uani 1 1 d . . . . .
H13C H 0.641378 -0.145587 0.802708 0.048 Uiso 1 1 calc R U . . .
H13D H 0.525461 -0.072726 0.772316 0.048 Uiso 1 1 calc R U . . .
O12B O 0.67621(17) 0.01221(13) 0.74588(9) 0.0464(4) Uani 1 1 d . . . . .
C11B C 0.6857(2) 0.01000(16) 0.67163(12) 0.0376(4) Uani 1 1 d . . . . .
C10B C 0.6741(3) -0.08846(18) 0.64590(14) 0.0517(6) Uani 1 1 d . . . . .
H10B H 0.657573 -0.157922 0.679962 0.062 Uiso 1 1 calc R U . . .
C9B C 0.6873(3) -0.0830(2) 0.56943(15) 0.0614(8) Uani 1 1 d . . . . .
H9B H 0.679128 -0.149110 0.551809 0.074 Uiso 1 1 calc R U . . .
C8B C 0.7122(3) 0.0189(2) 0.51893(14) 0.0606(8) Uani 1 1 d . . . . .
H8B H 0.721946 0.021769 0.467351 0.073 Uiso 1 1 calc R U . . .
C7B C 0.7227(3) 0.11653(18) 0.54486(13) 0.0474(6) Uani 1 1 d . . . . .
H7B H 0.739224 0.185656 0.510418 0.057 Uiso 1 1 calc R U . . .
C6B C 0.70933(19) 0.11401(15) 0.62103(11) 0.0337(4) Uani 1 1 d . . . . .
C5B C 0.71514(17) 0.21682(15) 0.64928(10) 0.0304(4) Uani 1 1 d . . . . .
H5B H 0.710669 0.210814 0.701399 0.036 Uiso 1 1 calc R U . . .
N4B N 0.72619(15) 0.31476(13) 0.60451(9) 0.0311(3) Uani 1 1 d . . . . .
N3B N 0.72728(15) 0.40452(12) 0.63934(8) 0.0301(3) Uani 1 1 d . . . . .
C2B C 0.75461(17) 0.50513(15) 0.59560(10) 0.0290(4) Uani 1 1 d . . . . .
N1B N 0.77956(17) 0.52655(14) 0.52313(9) 0.0349(4) Uani 1 1 d . . . . .
H1B H 0.784021 0.469753 0.501626 0.042 Uiso 1 1 calc R U . . .
C15B C 0.79994(19) 0.63885(16) 0.47734(10) 0.0326(4) Uani 1 1 d . . . . .
C16B C 0.9143(2) 0.6786(2) 0.47050(15) 0.0497(6) Uani 1 1 d . . . . .
H16B H 0.975961 0.636155 0.498420 0.060 Uiso 1 1 calc R U . . .
C17B C 0.9369(3) 0.7835(2) 0.42109(18) 0.0631(8) Uani 1 1 d . . . . .
H17B H 1.014225 0.812816 0.415590 0.076 Uiso 1 1 calc R U . . .
C18B C 0.8451(3) 0.8435(2) 0.38055(15) 0.0531(6) Uani 1 1 d . . . . .
H18B H 0.861516 0.912956 0.346405 0.064 Uiso 1 1 calc R U . . .
C19B C 0.7300(2) 0.80518(18) 0.38843(12) 0.0430(5) Uani 1 1 d . . . . .
C20B C 0.70514(19) 0.69994(17) 0.43821(11) 0.0354(4) Uani 1 1 d . . . . .
C22A C -0.1781(2) 0.7553(2) 0.92598(16) 0.0535(6) Uani 1 1 d . . . . .
H22A H -0.177320 0.790930 0.872641 0.080 Uiso 1 1 calc R U . . .
H22B H -0.203271 0.810669 0.954183 0.080 Uiso 1 1 calc R U . . .
H22C H -0.233188 0.692831 0.936616 0.080 Uiso 1 1 calc R U . . .
C21A C -0.04767(19) 0.5976(2) 0.84837(12) 0.0422(5) Uani 1 1 d . . . . .
H21A H -0.098807 0.533145 0.867011 0.063 Uiso 1 1 calc R U . . .
H21B H 0.016214 0.576441 0.816932 0.063 Uiso 1 1 calc R U . . .
H21C H -0.094074 0.660389 0.819090 0.063 Uiso 1 1 calc R U . . .
C22B C 0.6318(3) 0.8762(2) 0.34394(17) 0.0664(8) Uani 1 1 d . . . . .
H22D H 0.666279 0.940649 0.308481 0.100 Uiso 1 1 calc R U . . .
H22E H 0.576276 0.903139 0.378006 0.100 Uiso 1 1 calc R U . . .
H22F H 0.589843 0.830243 0.316853 0.100 Uiso 1 1 calc R U . . .
C21B C 0.5814(2) 0.6546(2) 0.44787(17) 0.0566(7) Uani 1 1 d . . . . .
H21D H 0.558878 0.635338 0.401887 0.085 Uiso 1 1 calc R U . . .
H21E H 0.526256 0.711978 0.459071 0.085 Uiso 1 1 calc R U . . .
H21F H 0.578892 0.587268 0.488909 0.085 Uiso 1 1 calc R U . . .
C1C C 0.5823(5) 0.2916(6) 0.3537(5) 0.093(2) Uani 0.5 1 d D . P A 1
H1C1 H 0.576165 0.248847 0.405643 0.140 Uiso 0.5 1 calc R U P A 1
H2C1 H 0.506424 0.291008 0.330067 0.140 Uiso 0.5 1 calc R U P A 1
H3C1 H 0.602839 0.369388 0.352103 0.140 Uiso 0.5 1 calc R U P A 1
C2C C 0.6755(5) 0.2394(4) 0.3134(3) 0.0687(13) Uani 0.5 1 d D . P A 1
H1C2 H 0.691077 0.289428 0.263668 0.082 Uiso 0.5 1 calc R U P A 1
H2C2 H 0.647504 0.166938 0.306234 0.082 Uiso 0.5 1 calc R U P A 1
O3C O 0.7881(5) 0.2194(4) 0.3559(3) 0.0640(6) Uani 0.5 1 d D . P A 1
H3C H 0.839494 0.190442 0.332101 0.096 Uiso 0.5 1 calc R U P A 1
C1D C 0.9783(5) 0.1480(5) 0.3740(4) 0.0777(18) Uani 0.5 1 d D . P B 2
H1D1 H 1.006014 0.217046 0.385327 0.117 Uiso 0.5 1 calc R U P B 2
H2D1 H 1.043325 0.111936 0.351424 0.117 Uiso 0.5 1 calc R U P B 2
H3D1 H 0.950371 0.096569 0.420030 0.117 Uiso 0.5 1 calc R U P B 2
C2D C 0.8827(5) 0.1755(3) 0.3228(2) 0.0579(12) Uani 0.5 1 d D . P B 2
H1D2 H 0.858745 0.106571 0.308437 0.069 Uiso 0.5 1 calc R U P B 2
H2D2 H 0.910053 0.229948 0.277141 0.069 Uiso 0.5 1 calc R U P B 2
O3D O 0.7801(5) 0.2241(4) 0.3563(3) 0.0640(6) Uani 0.5 1 d D . P B 2
H3D H 0.722563 0.230240 0.328283 0.096 Uiso 0.5 1 calc R U P B 2
C1E C 0.8500(4) 0.4010(4) 0.4172(3) 0.0363(10) Uani 0.5 1 d . . P C 1
H1E1 H 0.767793 0.428117 0.417327 0.055 Uiso 0.5 1 calc R U P C 1
H1E2 H 0.886046 0.405224 0.463783 0.055 Uiso 0.5 1 calc R U P C 1
H1E3 H 0.852271 0.322776 0.412714 0.055 Uiso 0.5 1 calc R U P C 1
C2E C 0.9170(4) 0.4725(4) 0.3528(3) 0.0523(11) Uani 0.5 1 d D . P C 1
H2E1 H 0.965236 0.527213 0.369811 0.063 Uiso 0.5 1 calc R U P C 1
H2E2 H 0.970076 0.425139 0.328751 0.063 Uiso 0.5 1 calc R U P C 1
O3E O 0.8369(7) 0.5261(4) 0.3053(3) 0.122(2) Uani 0.5 1 d D . P C 1
H3E H 0.813545 0.482684 0.280162 0.182 Uiso 0.5 1 calc R U P C 1
O1W O 0.8068(6) 0.4158(4) 0.4069(2) 0.0850(16) Uani 0.5 1 d . . P D 2


_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 1.6708(14) . ?
Mo1 N3A 2.1428(15) . ?
Mo1 S2 2.3092(5) . ?
Mo1 S1 2.3282(5) . ?
Mo1 S3A 2.4572(5) . ?
Mo1 Mo2 2.8279(2) . ?
Mo2 O2 1.6715(15) . ?
Mo2 N3B 2.1342(15) . ?
Mo2 S1 2.3144(5) . ?
Mo2 S2 2.3232(5) . ?
Mo2 S3B 2.4523(5) . ?
S3A C2A 1.7311(19) . ?
S3B C2B 1.7467(19) . ?
C16A C17A 1.378(3) . ?
C16A C15A 1.387(3) . ?
C16A H16A 0.9400 . ?
C17A C18A 1.382(3) . ?
C17A H17A 0.9400 . ?
C18A C19A 1.394(3) . ?
C18A H18A 0.9400 . ?
C19A C20A 1.400(3) . ?
C19A C22A 1.507(3) . ?
C20A C15A 1.398(2) . ?
C20A C21A 1.504(3) . ?
C15A N1A 1.428(2) . ?
N1A C2A 1.321(2) . ?
N1A H1A 0.8700 . ?
C2A N3A 1.332(2) . ?
N3A N4A 1.395(2) . ?
N4A C5A 1.277(2) . ?
C5A C6A 1.465(3) . ?
C5A H5A 0.9400 . ?
C6A C7A 1.389(3) . ?
C6A C11A 1.407(3) . ?
C7A C8A 1.389(3) . ?
C7A H7A 0.9400 . ?
C8A C9A 1.374(4) . ?
C8A H8A 0.9400 . ?
C9A C10A 1.379(4) . ?
C9A H9A 0.9400 . ?
C10A C11A 1.399(3) . ?
C10A H10A 0.9400 . ?
C11A O12A 1.359(3) . ?
O12A C13A 1.439(3) . ?
C13A C14A 1.503(4) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C14A C14B 1.535(3) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14B C13B 1.501(3) . ?
C14B H14C 0.9800 . ?
C14B H14D 0.9800 . ?
C13B O12B 1.425(2) . ?
C13B H13C 0.9800 . ?
C13B H13D 0.9800 . ?
O12B C11B 1.367(3) . ?
C11B C10B 1.394(3) . ?
C11B C6B 1.402(3) . ?
C10B C9B 1.390(4) . ?
C10B H10B 0.9400 . ?
C9B C8B 1.385(3) . ?
C9B H9B 0.9400 . ?
C8B C7B 1.385(3) . ?
C8B H8B 0.9400 . ?
C7B C6B 1.392(3) . ?
C7B H7B 0.9400 . ?
C6B C5B 1.462(3) . ?
C5B N4B 1.279(2) . ?
C5B H5B 0.9400 . ?
N4B N3B 1.386(2) . ?
N3B C2B 1.328(2) . ?
C2B N1B 1.312(2) . ?
N1B C15B 1.439(2) . ?
N1B H1B 0.8700 . ?
C15B C16B 1.375(3) . ?
C15B C20B 1.396(3) . ?
C16B C17B 1.398(4) . ?
C16B H16B 0.9400 . ?
C17B C18B 1.377(4) . ?
C17B H17B 0.9400 . ?
C18B C19B 1.377(4) . ?
C18B H18B 0.9400 . ?
C19B C20B 1.409(3) . ?
C19B C22B 1.515(4) . ?
C20B C21B 1.497(3) . ?
C22A H22A 0.9700 . ?
C22A H22B 0.9700 . ?
C22A H22C 0.9700 . ?
C21A H21A 0.9700 . ?
C21A H21B 0.9700 . ?
C21A H21C 0.9700 . ?
C22B H22D 0.9700 . ?
C22B H22E 0.9700 . ?
C22B H22F 0.9700 . ?
C21B H21D 0.9700 . ?
C21B H21E 0.9700 . ?
C21B H21F 0.9700 . ?
C1C C2C 1.473(9) . ?
C1C H1C1 0.9700 . ?
C1C H2C1 0.9700 . ?
C1C H3C1 0.9700 . ?
C2C O3C 1.492(7) . ?
C2C H1C2 0.9800 . ?
C2C H2C2 0.9800 . ?
O3C H3C 0.8300 . ?
C1D C2D 1.430(8) . ?
C1D H1D1 0.9700 . ?
C1D H2D1 0.9700 . ?
C1D H3D1 0.9700 . ?
C2D O3D 1.459(7) . ?
C2D H1D2 0.9800 . ?
C2D H2D2 0.9800 . ?
O3D H3D 0.8300 . ?
C1E C2E 1.482(7) . ?
C1E H1E1 0.9700 . ?
C1E H1E2 0.9700 . ?
C1E H1E3 0.9700 . ?
C2E O3E 1.319(7) . ?
C2E H2E1 0.9800 . ?
C2E H2E2 0.9800 . ?
O3E H3E 0.8300 . ?

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 N3A 103.98(7) . . ?
O1 Mo1 S2 108.50(6) . . ?
N3A Mo1 S2 140.17(4) . . ?
O1 Mo1 S1 108.20(6) . . ?
N3A Mo1 S1 89.82(5) . . ?
S2 Mo1 S1 101.103(17) . . ?
O1 Mo1 S3A 109.46(6) . . ?
N3A Mo1 S3A 66.04(4) . . ?
S2 Mo1 S3A 81.648(17) . . ?
S1 Mo1 S3A 139.061(19) . . ?
O1 Mo1 Mo2 103.37(5) . . ?
N3A Mo1 Mo2 138.70(5) . . ?
S2 Mo1 Mo2 52.603(13) . . ?
S1 Mo1 Mo2 52.254(12) . . ?
S3A Mo1 Mo2 130.303(13) . . ?
O2 Mo2 N3B 98.63(7) . . ?
O2 Mo2 S1 112.11(6) . . ?
N3B Mo2 S1 89.44(5) . . ?
O2 Mo2 S2 106.61(6) . . ?
N3B Mo2 S2 146.22(4) . . ?
S1 Mo2 S2 101.096(17) . . ?
O2 Mo2 S3B 115.16(5) . . ?
N3B Mo2 S3B 66.03(4) . . ?
S1 Mo2 S3B 129.048(19) . . ?
S2 Mo2 S3B 82.860(18) . . ?
O2 Mo2 Mo1 105.10(5) . . ?
N3B Mo2 Mo1 140.65(5) . . ?
S1 Mo2 Mo1 52.697(12) . . ?
S2 Mo2 Mo1 52.153(12) . . ?
S3B Mo2 Mo1 126.713(14) . . ?
Mo2 S1 Mo1 75.049(14) . . ?
Mo1 S2 Mo2 75.244(15) . . ?
C2A S3A Mo1 80.71(6) . . ?
C2B S3B Mo2 80.88(6) . . ?
C17A C16A C15A 119.19(18) . . ?
C17A C16A H16A 120.4 . . ?
C15A C16A H16A 120.4 . . ?
C16A C17A C18A 119.7(2) . . ?
C16A C17A H17A 120.1 . . ?
C18A C17A H17A 120.1 . . ?
C17A C18A C19A 121.37(19) . . ?
C17A C18A H18A 119.3 . . ?
C19A C18A H18A 119.3 . . ?
C18A C19A C20A 119.46(18) . . ?
C18A C19A C22A 119.6(2) . . ?
C20A C19A C22A 120.9(2) . . ?
C15A C20A C19A 117.90(18) . . ?
C15A C20A C21A 120.46(17) . . ?
C19A C20A C21A 121.64(17) . . ?
C16A C15A C20A 122.11(17) . . ?
C16A C15A N1A 120.08(16) . . ?
C20A C15A N1A 117.69(17) . . ?
C2A N1A C15A 127.21(16) . . ?
C2A N1A H1A 116.4 . . ?
C15A N1A H1A 116.4 . . ?
N1A C2A N3A 123.26(17) . . ?
N1A C2A S3A 126.64(14) . . ?
N3A C2A S3A 110.06(13) . . ?
C2A N3A N4A 114.14(15) . . ?
C2A N3A Mo1 103.13(11) . . ?
N4A N3A Mo1 142.72(12) . . ?
C5A N4A N3A 116.67(16) . . ?
N4A C5A C6A 119.81(18) . . ?
N4A C5A H5A 120.1 . . ?
C6A C5A H5A 120.1 . . ?
C7A C6A C11A 119.02(19) . . ?
C7A C6A C5A 122.09(18) . . ?
C11A C6A C5A 118.89(18) . . ?
C8A C7A C6A 120.9(2) . . ?
C8A C7A H7A 119.6 . . ?
C6A C7A H7A 119.6 . . ?
C9A C8A C7A 119.2(2) . . ?
C9A C8A H8A 120.4 . . ?
C7A C8A H8A 120.4 . . ?
C8A C9A C10A 121.8(2) . . ?
C8A C9A H9A 119.1 . . ?
C10A C9A H9A 119.1 . . ?
C9A C10A C11A 119.2(2) . . ?
C9A C10A H10A 120.4 . . ?
C11A C10A H10A 120.4 . . ?
O12A C11A C10A 124.58(19) . . ?
O12A C11A C6A 115.52(18) . . ?
C10A C11A C6A 119.9(2) . . ?
C11A O12A C13A 118.75(18) . . ?
O12A C13A C14A 106.61(19) . . ?
O12A C13A H13A 110.4 . . ?
C14A C13A H13A 110.4 . . ?
O12A C13A H13B 110.4 . . ?
C14A C13A H13B 110.4 . . ?
H13A C13A H13B 108.6 . . ?
C13A C14A C14B 113.7(2) . . ?
C13A C14A H14A 108.8 . . ?
C14B C14A H14A 108.8 . . ?
C13A C14A H14B 108.8 . . ?
C14B C14A H14B 108.8 . . ?
H14A C14A H14B 107.7 . . ?
C13B C14B C14A 112.6(2) . . ?
C13B C14B H14C 109.1 . . ?
C14A C14B H14C 109.1 . . ?
C13B C14B H14D 109.1 . . ?
C14A C14B H14D 109.1 . . ?
H14C C14B H14D 107.8 . . ?
O12B C13B C14B 107.11(18) . . ?
O12B C13B H13C 110.3 . . ?
C14B C13B H13C 110.3 . . ?
O12B C13B H13D 110.3 . . ?
C14B C13B H13D 110.3 . . ?
H13C C13B H13D 108.5 . . ?
C11B O12B C13B 118.02(17) . . ?
O12B C11B C10B 123.39(19) . . ?
O12B C11B C6B 116.05(18) . . ?
C10B C11B C6B 120.6(2) . . ?
C9B C10B C11B 119.4(2) . . ?
C9B C10B H10B 120.3 . . ?
C11B C10B H10B 120.3 . . ?
C8B C9B C10B 120.7(2) . . ?
C8B C9B H9B 119.7 . . ?
C10B C9B H9B 119.7 . . ?
C9B C8B C7B 119.6(2) . . ?
C9B C8B H8B 120.2 . . ?
C7B C8B H8B 120.2 . . ?
C8B C7B C6B 121.1(2) . . ?
C8B C7B H7B 119.4 . . ?
C6B C7B H7B 119.4 . . ?
C7B C6B C11B 118.65(18) . . ?
C7B C6B C5B 122.03(17) . . ?
C11B C6B C5B 119.29(18) . . ?
N4B C5B C6B 121.32(17) . . ?
N4B C5B H5B 119.3 . . ?
C6B C5B H5B 119.3 . . ?
C5B N4B N3B 114.80(15) . . ?
C2B N3B N4B 116.21(15) . . ?
C2B N3B Mo2 104.19(12) . . ?
N4B N3B Mo2 139.59(11) . . ?
N1B C2B N3B 125.92(17) . . ?
N1B C2B S3B 125.18(14) . . ?
N3B C2B S3B 108.90(13) . . ?
C2B N1B C15B 123.57(16) . . ?
C2B N1B H1B 118.2 . . ?
C15B N1B H1B 118.2 . . ?
C16B C15B C20B 122.74(19) . . ?
C16B C15B N1B 118.11(19) . . ?
C20B C15B N1B 119.03(18) . . ?
C15B C16B C17B 118.5(2) . . ?
C15B C16B H16B 120.7 . . ?
C17B C16B H16B 120.7 . . ?
C18B C17B C16B 119.5(2) . . ?
C18B C17B H17B 120.2 . . ?
C16B C17B H17B 120.2 . . ?
C19B C18B C17B 122.1(2) . . ?
C19B C18B H18B 118.9 . . ?
C17B C18B H18B 118.9 . . ?
C18B C19B C20B 119.3(2) . . ?
C18B C19B C22B 119.9(2) . . ?
C20B C19B C22B 120.8(2) . . ?
C15B C20B C19B 117.8(2) . . ?
C15B C20B C21B 121.24(19) . . ?
C19B C20B C21B 120.9(2) . . ?
C19A C22A H22A 109.5 . . ?
C19A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C19A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C20A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C19B C22B H22D 109.5 . . ?
C19B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C19B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C20B C21B H21D 109.5 . . ?
C20B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C20B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C2C C1C H1C1 109.5 . . ?
C2C C1C H2C1 109.5 . . ?
H1C1 C1C H2C1 109.5 . . ?
C2C C1C H3C1 109.5 . . ?
H1C1 C1C H3C1 109.5 . . ?
H2C1 C1C H3C1 109.5 . . ?
C1C C2C O3C 111.0(5) . . ?
C1C C2C H1C2 109.4 . . ?
O3C C2C H1C2 109.4 . . ?
C1C C2C H2C2 109.4 . . ?
O3C C2C H2C2 109.4 . . ?
H1C2 C2C H2C2 108.0 . . ?
C2C O3C H3C 109.5 . . ?
C2D C1D H1D1 109.5 . . ?
C2D C1D H2D1 109.5 . . ?
H1D1 C1D H2D1 109.5 . . ?
C2D C1D H3D1 109.5 . . ?
H1D1 C1D H3D1 109.5 . . ?
H2D1 C1D H3D1 109.5 . . ?
C1D C2D O3D 111.2(4) . . ?
C1D C2D H1D2 109.4 . . ?
O3D C2D H1D2 109.4 . . ?
C1D C2D H2D2 109.4 . . ?
O3D C2D H2D2 109.4 . . ?
H1D2 C2D H2D2 108.0 . . ?
C2D O3D H3D 109.5 . . ?
C2E C1E H1E1 109.5 . . ?
C2E C1E H1E2 109.5 . . ?
H1E1 C1E H1E2 109.5 . . ?
C2E C1E H1E3 109.5 . . ?
H1E1 C1E H1E3 109.5 . . ?
H1E2 C1E H1E3 109.5 . . ?
O3E C2E C1E 106.6(5) . . ?
O3E C2E H2E1 110.4 . . ?
C1E C2E H2E1 110.4 . . ?
O3E C2E H2E2 110.4 . . ?
C1E C2E H2E2 110.4 . . ?
H2E1 C2E H2E2 108.6 . . ?
C2E O3E H3E 109.5 . . ?

_refine_diff_density_max         1.696
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.091

####################################################################### 
# 
# 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_dc116a_a
_database_code_depnum_ccdc_archive 'CCDC 2191674'
loop_
_audit_author_name
_audit_author_address
'Jerome Marrot'
;Institut Lavoisier de Versailles
France
;
_audit_update_record             
;
2022-07-20 deposited with the CCDC.	2023-02-07 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            'C41.50 H67.50 Mo4 N14.50 O8.25 S8'
_chemical_formula_weight         1541.84

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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   14.7740(7)
_cell_length_b                   15.8521(7)
_cell_length_c                   17.0582(9)
_cell_angle_alpha                66.431(2)
_cell_angle_beta                 67.927(2)
_cell_angle_gamma                68.124(2)
_cell_volume                     3275.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    210(2)
_cell_measurement_reflns_used    9788
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      30.12

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_F_000             1560
_exptl_transmission_factor_min   0.7063
_exptl_transmission_factor_max   0.7461
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.058
_shelx_estimated_absorpt_T_min   0.785
_shelx_estimated_absorpt_T_max   0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
__exptl_absorpt_process_details  'SADABS (Sheldrick, V2016/2)'
_exptl_absorpt_special_details   
'Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,J. Appl. Cryst. 48 (2015) 3-10'
_diffrn_ambient_temperature      210(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            185221
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.305
_diffrn_reflns_theta_max         30.501
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             19885
_reflns_number_gt                15880
_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 APEX3'
_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    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0380P)²+4.8582P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19885
_refine_ls_number_parameters     721
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0982
_refine_ls_wR_factor_gt          0.0851
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.002
_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 0.27161(2) 0.17176(2) 0.16175(2) 0.02383(5) Uani 1 1 d . . . . .
Mo2 Mo 0.37019(2) 0.32067(2) 0.06275(2) 0.02390(5) Uani 1 1 d . . . . .
Mo3 Mo -0.01122(2) 0.41640(2) 0.72168(2) 0.02190(5) Uani 1 1 d . . . . .
Mo4 Mo 0.00943(2) 0.59664(2) 0.59920(2) 0.02121(5) Uani 1 1 d . . . . .
S1 S 0.34799(5) 0.23701(5) 0.21174(4) 0.02617(13) Uani 1 1 d . . . . .
S2 S 0.34278(7) 0.22045(6) 0.01036(5) 0.03803(18) Uani 1 1 d . . . . .
S3 S 0.12012(5) 0.44735(5) 0.59872(4) 0.02504(12) Uani 1 1 d . . . . .
S4 S -0.08808(6) 0.56482(5) 0.74467(5) 0.03126(15) Uani 1 1 d . . . . .
S5A S 0.30017(8) 0.02068(6) 0.13564(5) 0.0422(2) Uani 1 1 d . . . . .
S5B S -0.00570(6) 0.36579(6) 0.87601(5) 0.03412(16) Uani 1 1 d . . . . .
S5C S 0.52203(6) 0.31801(6) -0.06362(5) 0.03510(16) Uani 1 1 d . . . . .
S5D S -0.00153(5) 0.74677(5) 0.61944(5) 0.03009(14) Uani 1 1 d . . . . .
O1 O 0.14812(17) 0.22607(17) 0.18166(16) 0.0407(5) Uani 1 1 d . . . . .
O2 O 0.27891(18) 0.42245(16) 0.04821(16) 0.0410(5) Uani 1 1 d . . . . .
O3 O -0.09797(16) 0.38858(15) 0.70161(15) 0.0333(4) Uani 1 1 d . . . . .
O4 O -0.06288(17) 0.62510(15) 0.53229(15) 0.0349(5) Uani 1 1 d . . . . .
N1A N 0.3411(2) -0.11431(18) 0.28528(18) 0.0391(6) Uani 1 1 d . . . . .
H1A H 0.341634 -0.130449 0.340255 0.047 Uiso 1 1 calc R U . . .
C2A C 0.3112(2) -0.0233(2) 0.24319(19) 0.0298(6) Uani 1 1 d . . . . .
N3A N 0.28680(19) 0.04874(16) 0.27531(15) 0.0269(5) Uani 1 1 d . . . . .
N4A N 0.29691(18) 0.02240(16) 0.36078(14) 0.0249(4) Uani 1 1 d . . . . .
C5A C 0.25635(19) 0.08875(18) 0.39792(17) 0.0230(5) Uani 1 1 d . . . . .
H5A H 0.223875 0.149642 0.366494 0.028 Uiso 1 1 calc R U . . .
C6A C 0.25917(19) 0.07240(17) 0.48798(16) 0.0206(4) Uani 1 1 d . . . . .
C7A C 0.31686(19) -0.01163(17) 0.53412(17) 0.0222(5) Uani 1 1 d . . . . .
H7A H 0.356332 -0.059272 0.506434 0.027 Uiso 1 1 calc R U . . .
C8A C 0.31766(19) -0.02706(18) 0.62069(17) 0.0225(5) Uani 1 1 d . . . . .
C9A C 0.2019(2) 0.14399(18) 0.52840(17) 0.0233(5) Uani 1 1 d . . . . .
H9A H 0.163761 0.201471 0.497378 0.028 Uiso 1 1 calc R U . . .
C10A C 0.3855(2) -0.11938(19) 0.66713(18) 0.0283(5) Uani 1 1 d . . . . .
C11A C 0.4956(3) -0.1228(3) 0.6136(2) 0.0453(8) Uani 1 1 d . . . . .
H11A H 0.512947 -0.068576 0.611618 0.068 Uiso 1 1 calc R U . . .
H11B H 0.504033 -0.120712 0.553686 0.068 Uiso 1 1 calc R U . . .
H11C H 0.539644 -0.181369 0.641508 0.068 Uiso 1 1 calc R U . . .
C11B C 0.3583(3) -0.2050(2) 0.6713(3) 0.0450(8) Uani 1 1 d . . . . .
H11D H 0.407248 -0.263065 0.693116 0.067 Uiso 1 1 calc R U . . .
H11E H 0.359085 -0.199718 0.612390 0.067 Uiso 1 1 calc R U . . .
H11F H 0.291314 -0.206773 0.710939 0.067 Uiso 1 1 calc R U . . .
C11C C 0.3755(3) -0.1259(3) 0.7611(2) 0.0462(9) Uani 1 1 d . . . . .
H11G H 0.305404 -0.120548 0.795412 0.069 Uiso 1 1 calc R U . . .
H11H H 0.397387 -0.074606 0.759733 0.069 Uiso 1 1 calc R U . . .
H11I H 0.417349 -0.186748 0.788337 0.069 Uiso 1 1 calc R U . . .
C12A C 0.3736(4) -0.1897(3) 0.2444(3) 0.0605(11) Uani 1 1 d . . . . .
H12A H 0.332315 -0.173374 0.205025 0.091 Uiso 1 1 calc R U . . .
H12B H 0.366106 -0.249370 0.290208 0.091 Uiso 1 1 calc R U . . .
H12C H 0.444027 -0.196315 0.210641 0.091 Uiso 1 1 calc R U . . .
N1B N 0.1227(2) 0.1878(2) 0.90075(17) 0.0385(6) Uani 1 1 d . . . . .
H1B H 0.163775 0.141221 0.879737 0.046 Uiso 1 1 calc R U . . .
C2B C 0.0758(2) 0.2631(2) 0.84823(18) 0.0279(5) Uani 1 1 d . . . . .
N3B N 0.08210(18) 0.27568(16) 0.76424(15) 0.0267(5) Uani 1 1 d . . . . .
N4B N 0.14364(18) 0.20022(16) 0.73154(15) 0.0255(4) Uani 1 1 d . . . . .
C5B C 0.1412(2) 0.20763(18) 0.65446(17) 0.0239(5) Uani 1 1 d . . . . .
H5B H 0.100653 0.263001 0.623497 0.029 Uiso 1 1 calc R U . . .
C6B C 0.20105(19) 0.13057(17) 0.61433(17) 0.0219(5) Uani 1 1 d . . . . .
C7B C 0.2585(2) 0.04489(18) 0.66009(17) 0.0236(5) Uani 1 1 d . . . . .
H7B H 0.257151 0.035762 0.718423 0.028 Uiso 1 1 calc R U . . .
C12B C 0.1098(3) 0.1777(3) 0.9929(2) 0.0535(10) Uani 1 1 d . . . . .
H12D H 0.139262 0.222136 0.994690 0.080 Uiso 1 1 calc R U . . .
H12E H 0.143442 0.113065 1.021871 0.080 Uiso 1 1 calc R U . . .
H12F H 0.038304 0.191193 1.023418 0.080 Uiso 1 1 calc R U . . .
N1C N 0.6506(2) 0.3628(2) -0.01603(18) 0.0407(6) Uani 1 1 d . . . . .
H1C H 0.662420 0.377359 0.022593 0.049 Uiso 1 1 calc R U . . .
C2C C 0.5609(2) 0.3530(2) 0.00050(18) 0.0277(5) Uani 1 1 d . . . . .
N3C N 0.48427(18) 0.36481(18) 0.07155(15) 0.0276(5) Uani 1 1 d . . . . .
N4C N 0.50139(17) 0.39595(17) 0.12858(15) 0.0259(4) Uani 1 1 d . . . . .
C5C C 0.4236(2) 0.42041(19) 0.18894(18) 0.0259(5) Uani 1 1 d . . . . .
H5C H 0.361255 0.412966 0.193838 0.031 Uiso 1 1 calc R U . . .
C6C C 0.4295(2) 0.45980(18) 0.25061(17) 0.0232(5) Uani 1 1 d . . . . .
C7C C 0.5203(2) 0.46959(18) 0.24925(17) 0.0239(5) Uani 1 1 d . . . . .
H7C H 0.580721 0.446239 0.210095 0.029 Uiso 1 1 calc R U . . .
C8C C 0.5235(2) 0.51320(18) 0.30462(17) 0.0225(5) Uani 1 1 d . . . . .
C9C C 0.3396(2) 0.49376(19) 0.30915(17) 0.0246(5) Uani 1 1 d . . . . .
H9C H 0.278395 0.486402 0.311348 0.030 Uiso 1 1 calc R U . . .
C10C C 0.6250(2) 0.5236(2) 0.29903(19) 0.0276(5) Uani 1 1 d . . . . .
C11D C 0.7009(3) 0.4240(3) 0.3174(3) 0.0455(8) Uani 1 1 d . . . . .
H11J H 0.765583 0.430798 0.312428 0.068 Uiso 1 1 calc R U . . .
H11K H 0.709513 0.393933 0.274578 0.068 Uiso 1 1 calc R U . . .
H11L H 0.675064 0.384800 0.376849 0.068 Uiso 1 1 calc R U . . .
C11E C 0.6681(3) 0.5840(3) 0.2054(3) 0.0490(9) Uani 1 1 d . . . . .
H11M H 0.621657 0.646929 0.192744 0.074 Uiso 1 1 calc R U . . .
H11N H 0.677119 0.553658 0.162649 0.074 Uiso 1 1 calc R U . . .
H11O H 0.732927 0.589863 0.201334 0.074 Uiso 1 1 calc R U . . .
C11F C 0.6151(3) 0.5694(3) 0.3658(3) 0.0547(10) Uani 1 1 d . . . . .
H11P H 0.566591 0.631386 0.356320 0.082 Uiso 1 1 calc R U . . .
H11Q H 0.680345 0.576903 0.358292 0.082 Uiso 1 1 calc R U . . .
H11R H 0.591978 0.529121 0.425418 0.082 Uiso 1 1 calc R U . . .
C12C C 0.7321(3) 0.3509(4) -0.0949(3) 0.0667(13) Uani 1 1 d . . . . .
H12G H 0.784544 0.293407 -0.078552 0.100 Uiso 1 1 calc R U . . .
H12H H 0.760248 0.405531 -0.122129 0.100 Uiso 1 1 calc R U . . .
H12I H 0.705973 0.345704 -0.136695 0.100 Uiso 1 1 calc R U . . .
N1D N 0.17991(19) 0.78234(17) 0.51919(17) 0.0306(5) Uani 1 1 d . . . . .
H1D H 0.240173 0.765341 0.485426 0.037 Uiso 1 1 calc R U . . .
C2D C 0.1175(2) 0.72938(19) 0.54547(18) 0.0250(5) Uani 1 1 d . . . . .
N3D N 0.13726(17) 0.65248(16) 0.52145(15) 0.0251(4) Uani 1 1 d . . . . .
N4D N 0.23443(17) 0.62705(16) 0.46668(15) 0.0263(4) Uani 1 1 d . . . . .
C5D C 0.2436(2) 0.57406(19) 0.42263(17) 0.0244(5) Uani 1 1 d . . . . .
H5D H 0.186363 0.557449 0.427885 0.029 Uiso 1 1 calc R U . . .
C6D C 0.3406(2) 0.53848(18) 0.36428(17) 0.0234(5) Uani 1 1 d . . . . .
C7D C 0.4322(2) 0.54823(19) 0.36150(17) 0.0244(5) Uani 1 1 d . . . . .
H7D H 0.432405 0.578897 0.398550 0.029 Uiso 1 1 calc R U . . .
C12D C 0.1531(3) 0.8681(2) 0.5438(2) 0.0413(7) Uani 1 1 d . . . . .
H12K H 0.080303 0.894766 0.556358 0.062 Uiso 1 1 calc R U . . .
H12L H 0.186254 0.914368 0.495376 0.062 Uiso 1 1 calc R U . . .
H12M H 0.174699 0.852321 0.596267 0.062 Uiso 1 1 calc R U . . .
O1E O 0.7696(3) 0.3316(3) 0.0932(2) 0.0805(11) Uani 1 1 d . . . . .
C2E C 0.8231(3) 0.3795(3) 0.0834(2) 0.0522(10) Uani 1 1 d . . . . .
H2E H 0.813172 0.441486 0.043530 0.063 Uiso 1 1 calc R U . . .
N3E N 0.8946(2) 0.3510(2) 0.12463(18) 0.0382(6) Uani 1 1 d . . . . .
C4E C 0.9548(4) 0.4112(3) 0.1126(4) 0.0677(12) Uani 1 1 d . . . . .
H4E1 H 1.024760 0.385740 0.083572 0.101 Uiso 1 1 calc R U . . .
H4E2 H 0.950618 0.413253 0.170022 0.101 Uiso 1 1 calc R U . . .
H4E3 H 0.929517 0.475165 0.076279 0.101 Uiso 1 1 calc R U . . .
C5E C 0.9139(3) 0.2567(3) 0.1865(3) 0.0488(9) Uani 1 1 d . . . . .
H5E1 H 0.892771 0.261162 0.246110 0.073 Uiso 1 1 calc R U . . .
H5E2 H 0.985613 0.225410 0.171465 0.073 Uiso 1 1 calc R U . . .
H5E3 H 0.876119 0.219916 0.183405 0.073 Uiso 1 1 calc R U . . .
O1F O 0.39228(17) 0.76710(17) 0.44409(16) 0.0397(5) Uani 1 1 d . . . . .
C2F C 0.4657(2) 0.7300(2) 0.4757(2) 0.0338(6) Uani 1 1 d . . . . .
H2F H 0.461342 0.677344 0.527150 0.041 Uiso 1 1 calc R U . . .
N3F N 0.54973(19) 0.75798(19) 0.44348(19) 0.0349(5) Uani 1 1 d . . . . .
C4F C 0.6322(3) 0.7084(3) 0.4849(3) 0.0511(9) Uani 1 1 d . . . . .
H4F1 H 0.612428 0.658381 0.538444 0.077 Uiso 1 1 calc R U . . .
H4F2 H 0.648266 0.753101 0.500026 0.077 Uiso 1 1 calc R U . . .
H4F3 H 0.691151 0.680600 0.444182 0.077 Uiso 1 1 calc R U . . .
C5F C 0.5636(3) 0.8367(3) 0.3629(3) 0.0585(11) Uani 1 1 d . . . . .
H5F1 H 0.498112 0.876468 0.353490 0.088 Uiso 1 1 calc R U . . .
H5F2 H 0.603264 0.812057 0.312966 0.088 Uiso 1 1 calc R U . . .
H5F3 H 0.598769 0.874217 0.368186 0.088 Uiso 1 1 calc R U . . .
O1G O 0.2457(3) 1.0020(3) 0.8971(3) 0.0860(12) Uani 1 1 d . . . . .
H1G H 0.200849 0.973326 0.919310 0.129 Uiso 1 1 calc R U . . .
C2G C 0.3243(5) 0.9511(4) 0.9413(3) 0.0804(17) Uani 1 1 d . . . . .
H2G1 H 0.355542 0.887855 0.932747 0.097 Uiso 1 1 calc R U . . .
H2G2 H 0.295938 0.942647 1.005104 0.097 Uiso 1 1 calc R U . . .
C3G C 0.4021(6) 1.0062(6) 0.9040(4) 0.110(2) Uani 1 1 d . . . . .
H3G1 H 0.433742 1.009767 0.841986 0.164 Uiso 1 1 calc R U . . .
H3G2 H 0.453117 0.974333 0.936686 0.164 Uiso 1 1 calc R U . . .
H3G3 H 0.369848 1.070046 0.909194 0.164 Uiso 1 1 calc R U . . .
O1H O 0.9356(7) 0.1113(10) 0.8754(6) 0.137(5) Uani 0.5 1 d D . P A 1
C2H C 0.9227(8) 0.1366(9) 0.8070(8) 0.088(3) Uani 0.5 1 d D . P A 1
H2H H 0.885582 0.200397 0.788871 0.105 Uiso 0.5 1 calc R U P A 1
N3H N 0.9523(10) 0.0894(8) 0.7499(11) 0.176(7) Uani 0.5 1 d D . P A 1
C4H C 0.9105(8) 0.1731(8) 0.6766(8) 0.088(3) Uani 0.5 1 d D . P A 1
H4H1 H 0.894503 0.232274 0.689166 0.132 Uiso 0.5 1 calc R U P A 1
H4H2 H 0.849781 0.165005 0.674177 0.132 Uiso 0.5 1 calc R U P A 1
H4H3 H 0.960902 0.174831 0.619953 0.132 Uiso 0.5 1 calc R U P A 1
C5H C 0.9996(8) -0.0007(7) 0.7513(14) 0.176(7) Uani 0.5 1 d D . P A 1
H5H1 H 1.006461 -0.038902 0.810535 0.263 Uiso 0.5 1 calc R U P A 1
H5H2 H 1.066200 -0.003706 0.709657 0.263 Uiso 0.5 1 calc R U P A 1
H5H3 H 0.960670 -0.025168 0.734543 0.263 Uiso 0.5 1 calc R U P A 1
O1W O 0.9467(15) 0.0945(13) 0.7379(11) 0.0606(14) Uani 0.25 1 d . . P B 2
O2W O 0.1320(5) 0.8686(4) 0.9489(4) 0.0606(14) Uani 0.5 1 d . . P . .


_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 1.668(2) . ?
Mo1 N3A 2.141(2) . ?
Mo1 S2 2.3109(8) . ?
Mo1 S1 2.3171(7) . ?
Mo1 S5A 2.4640(8) . ?
Mo1 Mo2 2.8410(3) . ?
Mo2 O2 1.671(2) . ?
Mo2 N3C 2.123(2) . ?
Mo2 S1 2.3082(7) . ?
Mo2 S2 2.3181(8) . ?
Mo2 S5C 2.4593(8) . ?
Mo3 O3 1.681(2) . ?
Mo3 N3B 2.138(2) . ?
Mo3 S3 2.2876(7) . ?
Mo3 S4 2.3219(7) . ?
Mo3 S5B 2.4504(8) . ?
Mo3 Mo4 2.8316(3) . ?
Mo4 O4 1.671(2) . ?
Mo4 N3D 2.129(2) . ?
Mo4 S4 2.3112(8) . ?
Mo4 S3 2.3230(7) . ?
Mo4 S5D 2.4773(7) . ?
S5A C2A 1.731(3) . ?
S5B C2B 1.747(3) . ?
S5C C2C 1.741(3) . ?
S5D C2D 1.735(3) . ?
N1A C2A 1.314(4) . ?
N1A C12A 1.460(4) . ?
N1A H1A 0.8700 . ?
C2A N3A 1.335(3) . ?
N3A N4A 1.397(3) . ?
N4A C5A 1.282(3) . ?
C5A C6A 1.467(3) . ?
C5A H5A 0.9400 . ?
C6A C7A 1.393(3) . ?
C6A C9A 1.397(3) . ?
C7A C8A 1.401(3) . ?
C7A H7A 0.9400 . ?
C8A C7B 1.395(3) . ?
C8A C10A 1.533(4) . ?
C9A C6B 1.390(3) . ?
C9A H9A 0.9400 . ?
C10A C11C 1.518(4) . ?
C10A C11B 1.522(4) . ?
C10A C11A 1.530(4) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C11A H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C11B H11E 0.9700 . ?
C11B H11F 0.9700 . ?
C11C H11G 0.9700 . ?
C11C H11H 0.9700 . ?
C11C H11I 0.9700 . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C12A H12C 0.9700 . ?
N1B C2B 1.304(4) . ?
N1B C12B 1.459(4) . ?
N1B H1B 0.8700 . ?
C2B N3B 1.336(3) . ?
N3B N4B 1.382(3) . ?
N4B C5B 1.286(3) . ?
C5B C6B 1.467(3) . ?
C5B H5B 0.9400 . ?
C6B C7B 1.402(3) . ?
C7B H7B 0.9400 . ?
C12B H12D 0.9700 . ?
C12B H12E 0.9700 . ?
C12B H12F 0.9700 . ?
N1C C2C 1.301(4) . ?
N1C C12C 1.454(4) . ?
N1C H1C 0.8700 . ?
C2C N3C 1.334(3) . ?
N3C N4C 1.384(3) . ?
N4C C5C 1.277(3) . ?
C5C C6C 1.463(4) . ?
C5C H5C 0.9400 . ?
C6C C9C 1.396(4) . ?
C6C C7C 1.398(4) . ?
C7C C8C 1.398(3) . ?
C7C H7C 0.9400 . ?
C8C C7D 1.400(4) . ?
C8C C10C 1.533(4) . ?
C9C C6D 1.392(4) . ?
C9C H9C 0.9400 . ?
C10C C11F 1.517(4) . ?
C10C C11E 1.530(5) . ?
C10C C11D 1.548(4) . ?
C11D H11J 0.9700 . ?
C11D H11K 0.9700 . ?
C11D H11L 0.9700 . ?
C11E H11M 0.9700 . ?
C11E H11N 0.9700 . ?
C11E H11O 0.9700 . ?
C11F H11P 0.9700 . ?
C11F H11Q 0.9700 . ?
C11F H11R 0.9700 . ?
C12C H12G 0.9700 . ?
C12C H12H 0.9700 . ?
C12C H12I 0.9700 . ?
N1D C2D 1.311(3) . ?
N1D C12D 1.453(4) . ?
N1D H1D 0.8700 . ?
C2D N3D 1.336(3) . ?
N3D N4D 1.399(3) . ?
N4D C5D 1.277(3) . ?
C5D C6D 1.462(3) . ?
C5D H5D 0.9400 . ?
C6D C7D 1.400(4) . ?
C7D H7D 0.9400 . ?
C12D H12K 0.9700 . ?
C12D H12L 0.9700 . ?
C12D H12M 0.9700 . ?
O1E C2E 1.214(5) . ?
C2E N3E 1.328(4) . ?
C2E H2E 0.9400 . ?
N3E C5E 1.441(5) . ?
N3E C4E 1.444(5) . ?
C4E H4E1 0.9700 . ?
C4E H4E2 0.9700 . ?
C4E H4E3 0.9700 . ?
C5E H5E1 0.9700 . ?
C5E H5E2 0.9700 . ?
C5E H5E3 0.9700 . ?
O1F C2F 1.234(4) . ?
C2F N3F 1.320(4) . ?
C2F H2F 0.9400 . ?
N3F C4F 1.446(4) . ?
N3F C5F 1.448(5) . ?
C4F H4F1 0.9700 . ?
C4F H4F2 0.9700 . ?
C4F H4F3 0.9700 . ?
C5F H5F1 0.9700 . ?
C5F H5F2 0.9700 . ?
C5F H5F3 0.9700 . ?
O1G C2G 1.428(6) . ?
O1G H1G 0.8300 . ?
C2G C3G 1.498(9) . ?
C2G H2G1 0.9800 . ?
C2G H2G2 0.9800 . ?
C3G H3G1 0.9700 . ?
C3G H3G2 0.9700 . ?
C3G H3G3 0.9700 . ?
O1H C2H 1.137(11) . ?
C2H N3H 1.311(15) . ?
C2H H2H 0.9400 . ?
N3H C5H 1.330(13) . ?
N3H C4H 1.533(15) . ?
C4H H4H1 0.9700 . ?
C4H H4H2 0.9700 . ?
C4H H4H3 0.9700 . ?
C5H H5H1 0.9700 . ?
C5H H5H2 0.9700 . ?
C5H H5H3 0.9700 . ?

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 N3A 105.10(11) . . ?
O1 Mo1 S2 108.10(9) . . ?
N3A Mo1 S2 140.39(7) . . ?
O1 Mo1 S1 108.49(9) . . ?
N3A Mo1 S1 87.88(6) . . ?
S2 Mo1 S1 101.31(3) . . ?
O1 Mo1 S5A 109.01(9) . . ?
N3A Mo1 S5A 65.86(6) . . ?
S2 Mo1 S5A 83.16(3) . . ?
S1 Mo1 S5A 138.56(3) . . ?
O1 Mo1 Mo2 105.33(8) . . ?
N3A Mo1 Mo2 135.59(6) . . ?
S2 Mo1 Mo2 52.25(2) . . ?
S1 Mo1 Mo2 51.964(18) . . ?
S5A Mo1 Mo2 130.33(2) . . ?
O2 Mo2 N3C 101.80(11) . . ?
O2 Mo2 S1 110.40(9) . . ?
N3C Mo2 S1 87.60(7) . . ?
O2 Mo2 S2 107.56(9) . . ?
N3C Mo2 S2 143.71(7) . . ?
S1 Mo2 S2 101.37(3) . . ?
O2 Mo2 S5C 114.31(9) . . ?
N3C Mo2 S5C 65.78(6) . . ?
S1 Mo2 S5C 131.39(3) . . ?
S2 Mo2 S5C 82.72(3) . . ?
O2 Mo2 Mo1 106.51(8) . . ?
N3C Mo2 Mo1 136.81(7) . . ?
S1 Mo2 Mo1 52.247(17) . . ?
S2 Mo2 Mo1 52.03(2) . . ?
S5C Mo2 Mo1 126.42(2) . . ?
O3 Mo3 N3B 98.69(10) . . ?
O3 Mo3 S3 112.56(8) . . ?
N3B Mo3 S3 88.20(7) . . ?
O3 Mo3 S4 106.18(8) . . ?
N3B Mo3 S4 146.74(6) . . ?
S3 Mo3 S4 101.88(3) . . ?
O3 Mo3 S5B 117.70(8) . . ?
N3B Mo3 S5B 65.90(6) . . ?
S3 Mo3 S5B 125.78(3) . . ?
S4 Mo3 S5B 82.90(3) . . ?
O3 Mo3 Mo4 107.18(8) . . ?
N3B Mo3 Mo4 138.91(7) . . ?
S3 Mo3 Mo4 52.676(17) . . ?
S4 Mo3 Mo4 52.153(19) . . ?
S5B Mo3 Mo4 123.77(2) . . ?
O4 Mo4 N3D 107.34(10) . . ?
O4 Mo4 S4 109.08(8) . . ?
N3D Mo4 S4 138.11(7) . . ?
O4 Mo4 S3 108.13(7) . . ?
N3D Mo4 S3 86.41(6) . . ?
S4 Mo4 S3 101.13(3) . . ?
O4 Mo4 S5D 107.06(7) . . ?
N3D Mo4 S5D 65.94(6) . . ?
S4 Mo4 S5D 84.02(3) . . ?
S3 Mo4 S5D 140.31(3) . . ?
O4 Mo4 Mo3 105.80(8) . . ?
N3D Mo4 Mo3 132.82(6) . . ?
S4 Mo4 Mo3 52.498(18) . . ?
S3 Mo4 Mo3 51.546(17) . . ?
S5D Mo4 Mo3 132.07(2) . . ?
Mo2 S1 Mo1 75.79(2) . . ?
Mo1 S2 Mo2 75.72(2) . . ?
Mo3 S3 Mo4 75.78(2) . . ?
Mo4 S4 Mo3 75.35(2) . . ?
C2A S5A Mo1 80.54(9) . . ?
C2B S5B Mo3 81.43(9) . . ?
C2C S5C Mo2 80.90(9) . . ?
C2D S5D Mo4 80.17(9) . . ?
C2A N1A C12A 123.2(3) . . ?
C2A N1A H1A 118.4 . . ?
C12A N1A H1A 118.4 . . ?
N1A C2A N3A 125.8(3) . . ?
N1A C2A S5A 124.4(2) . . ?
N3A C2A S5A 109.8(2) . . ?
C2A N3A N4A 115.2(2) . . ?
C2A N3A Mo1 103.12(17) . . ?
N4A N3A Mo1 140.23(17) . . ?
C5A N4A N3A 115.1(2) . . ?
N4A C5A C6A 121.9(2) . . ?
N4A C5A H5A 119.0 . . ?
C6A C5A H5A 119.0 . . ?
C7A C6A C9A 119.2(2) . . ?
C7A C6A C5A 122.3(2) . . ?
C9A C6A C5A 118.5(2) . . ?
C6A C7A C8A 121.8(2) . . ?
C6A C7A H7A 119.1 . . ?
C8A C7A H7A 119.1 . . ?
C7B C8A C7A 117.9(2) . . ?
C7B C8A C10A 122.5(2) . . ?
C7A C8A C10A 119.6(2) . . ?
C6B C9A C6A 120.3(2) . . ?
C6B C9A H9A 119.9 . . ?
C6A C9A H9A 119.9 . . ?
C11C C10A C11B 108.0(3) . . ?
C11C C10A C11A 108.2(3) . . ?
C11B C10A C11A 109.7(3) . . ?
C11C C10A C8A 112.9(2) . . ?
C11B C10A C8A 109.7(2) . . ?
C11A C10A C8A 108.3(2) . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C10A C11B H11D 109.5 . . ?
C10A C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10A C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C10A C11C H11G 109.5 . . ?
C10A C11C H11H 109.5 . . ?
H11G C11C H11H 109.5 . . ?
C10A C11C H11I 109.5 . . ?
H11G C11C H11I 109.5 . . ?
H11H C11C H11I 109.5 . . ?
N1A C12A H12A 109.5 . . ?
N1A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
N1A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C2B N1B C12B 123.5(3) . . ?
C2B N1B H1B 118.3 . . ?
C12B N1B H1B 118.3 . . ?
N1B C2B N3B 126.4(3) . . ?
N1B C2B S5B 125.4(2) . . ?
N3B C2B S5B 108.2(2) . . ?
C2B N3B N4B 115.7(2) . . ?
C2B N3B Mo3 104.47(17) . . ?
N4B N3B Mo3 139.78(17) . . ?
C5B N4B N3B 115.9(2) . . ?
N4B C5B C6B 120.7(2) . . ?
N4B C5B H5B 119.7 . . ?
C6B C5B H5B 119.7 . . ?
C9A C6B C7B 119.6(2) . . ?
C9A C6B C5B 118.9(2) . . ?
C7B C6B C5B 121.5(2) . . ?
C8A C7B C6B 121.3(2) . . ?
C8A C7B H7B 119.4 . . ?
C6B C7B H7B 119.4 . . ?
N1B C12B H12D 109.5 . . ?
N1B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
N1B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C2C N1C C12C 124.2(3) . . ?
C2C N1C H1C 117.9 . . ?
C12C N1C H1C 117.9 . . ?
N1C C2C N3C 125.5(3) . . ?
N1C C2C S5C 126.1(2) . . ?
N3C C2C S5C 108.3(2) . . ?
C2C N3C N4C 115.9(2) . . ?
C2C N3C Mo2 104.74(17) . . ?
N4C N3C Mo2 139.25(17) . . ?
C5C N4C N3C 115.4(2) . . ?
N4C C5C C6C 121.3(2) . . ?
N4C C5C H5C 119.4 . . ?
C6C C5C H5C 119.4 . . ?
C9C C6C C7C 119.3(2) . . ?
C9C C6C C5C 118.1(2) . . ?
C7C C6C C5C 122.4(2) . . ?
C8C C7C C6C 121.7(2) . . ?
C8C C7C H7C 119.2 . . ?
C6C C7C H7C 119.2 . . ?
C7C C8C C7D 117.9(2) . . ?
C7C C8C C10C 119.4(2) . . ?
C7D C8C C10C 122.7(2) . . ?
C6D C9C C6C 120.1(2) . . ?
C6D C9C H9C 119.9 . . ?
C6C C9C H9C 119.9 . . ?
C11F C10C C11E 109.2(3) . . ?
C11F C10C C8C 112.3(2) . . ?
C11E C10C C8C 109.3(2) . . ?
C11F C10C C11D 108.1(3) . . ?
C11E C10C C11D 108.3(3) . . ?
C8C C10C C11D 109.6(2) . . ?
C10C C11D H11J 109.5 . . ?
C10C C11D H11K 109.5 . . ?
H11J C11D H11K 109.5 . . ?
C10C C11D H11L 109.5 . . ?
H11J C11D H11L 109.5 . . ?
H11K C11D H11L 109.5 . . ?
C10C C11E H11M 109.5 . . ?
C10C C11E H11N 109.5 . . ?
H11M C11E H11N 109.5 . . ?
C10C C11E H11O 109.5 . . ?
H11M C11E H11O 109.5 . . ?
H11N C11E H11O 109.5 . . ?
C10C C11F H11P 109.5 . . ?
C10C C11F H11Q 109.5 . . ?
H11P C11F H11Q 109.5 . . ?
C10C C11F H11R 109.5 . . ?
H11P C11F H11R 109.5 . . ?
H11Q C11F H11R 109.5 . . ?
N1C C12C H12G 109.5 . . ?
N1C C12C H12H 109.5 . . ?
H12G C12C H12H 109.5 . . ?
N1C C12C H12I 109.5 . . ?
H12G C12C H12I 109.5 . . ?
H12H C12C H12I 109.5 . . ?
C2D N1D C12D 123.1(3) . . ?
C2D N1D H1D 118.5 . . ?
C12D N1D H1D 118.5 . . ?
N1D C2D N3D 125.2(2) . . ?
N1D C2D S5D 124.9(2) . . ?
N3D C2D S5D 109.87(19) . . ?
C2D N3D N4D 115.2(2) . . ?
C2D N3D Mo4 103.87(16) . . ?
N4D N3D Mo4 140.16(17) . . ?
C5D N4D N3D 114.7(2) . . ?
N4D C5D C6D 121.9(2) . . ?
N4D C5D H5D 119.0 . . ?
C6D C5D H5D 119.0 . . ?
C9C C6D C7D 119.7(2) . . ?
C9C C6D C5D 117.3(2) . . ?
C7D C6D C5D 123.0(2) . . ?
C6D C7D C8C 121.3(2) . . ?
C6D C7D H7D 119.4 . . ?
C8C C7D H7D 119.4 . . ?
N1D C12D H12K 109.5 . . ?
N1D C12D H12L 109.5 . . ?
H12K C12D H12L 109.5 . . ?
N1D C12D H12M 109.5 . . ?
H12K C12D H12M 109.5 . . ?
H12L C12D H12M 109.5 . . ?
O1E C2E N3E 125.1(4) . . ?
O1E C2E H2E 117.5 . . ?
N3E C2E H2E 117.5 . . ?
C2E N3E C5E 120.2(3) . . ?
C2E N3E C4E 123.2(4) . . ?
C5E N3E C4E 116.6(3) . . ?
N3E C4E H4E1 109.5 . . ?
N3E C4E H4E2 109.5 . . ?
H4E1 C4E H4E2 109.5 . . ?
N3E C4E H4E3 109.5 . . ?
H4E1 C4E H4E3 109.5 . . ?
H4E2 C4E H4E3 109.5 . . ?
N3E C5E H5E1 109.5 . . ?
N3E C5E H5E2 109.5 . . ?
H5E1 C5E H5E2 109.5 . . ?
N3E C5E H5E3 109.5 . . ?
H5E1 C5E H5E3 109.5 . . ?
H5E2 C5E H5E3 109.5 . . ?
O1F C2F N3F 125.7(3) . . ?
O1F C2F H2F 117.2 . . ?
N3F C2F H2F 117.2 . . ?
C2F N3F C4F 121.3(3) . . ?
C2F N3F C5F 120.6(3) . . ?
C4F N3F C5F 118.1(3) . . ?
N3F C4F H4F1 109.5 . . ?
N3F C4F H4F2 109.5 . . ?
H4F1 C4F H4F2 109.5 . . ?
N3F C4F H4F3 109.5 . . ?
H4F1 C4F H4F3 109.5 . . ?
H4F2 C4F H4F3 109.5 . . ?
N3F C5F H5F1 109.5 . . ?
N3F C5F H5F2 109.5 . . ?
H5F1 C5F H5F2 109.5 . . ?
N3F C5F H5F3 109.5 . . ?
H5F1 C5F H5F3 109.5 . . ?
H5F2 C5F H5F3 109.5 . . ?
C2G O1G H1G 109.5 . . ?
O1G C2G C3G 109.0(5) . . ?
O1G C2G H2G1 109.9 . . ?
C3G C2G H2G1 109.9 . . ?
O1G C2G H2G2 109.9 . . ?
C3G C2G H2G2 109.9 . . ?
H2G1 C2G H2G2 108.3 . . ?
C2G C3G H3G1 109.5 . . ?
C2G C3G H3G2 109.5 . . ?
H3G1 C3G H3G2 109.5 . . ?
C2G C3G H3G3 109.5 . . ?
H3G1 C3G H3G3 109.5 . . ?
H3G2 C3G H3G3 109.5 . . ?
O1H C2H N3H 129.2(15) . . ?
O1H C2H H2H 115.4 . . ?
N3H C2H H2H 115.4 . . ?
C2H N3H C5H 134.5(18) . . ?
C2H N3H C4H 96.3(9) . . ?
C5H N3H C4H 129.1(17) . . ?
N3H C4H H4H1 109.5 . . ?
N3H C4H H4H2 109.5 . . ?
H4H1 C4H H4H2 109.5 . . ?
N3H C4H H4H3 109.5 . . ?
H4H1 C4H H4H3 109.5 . . ?
H4H2 C4H H4H3 109.5 . . ?
N3H C5H H5H1 109.5 . . ?
N3H C5H H5H2 109.5 . . ?
H5H1 C5H H5H2 109.5 . . ?
N3H C5H H5H3 109.5 . . ?
H5H1 C5H H5H3 109.5 . . ?
H5H2 C5H H5H3 109.5 . . ?

_refine_diff_density_max         1.179
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.105

####################################################################### 
# 
# 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_dc115a_cf_a
_database_code_depnum_ccdc_archive 'CCDC 2191673'
loop_
_audit_author_name
_audit_author_address
'Jerome Marrot'
;Institut Lavoisier de Versailles
France
;
_audit_update_record             
;
2022-07-20 deposited with the CCDC.	2023-02-07 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            'C79 H125 Mo4 N12 O16.75 S17.50'
_chemical_formula_weight         2455.71

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'
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'
S S 0.1246 0.1234 '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'

_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                   15.1256(5)
_cell_length_b                   19.0607(6)
_cell_length_c                   21.7932(11)
_cell_angle_alpha                91.701(3)
_cell_angle_beta                 95.393(3)
_cell_angle_gamma                108.581(2)
_cell_volume                     5917.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    9814
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.47

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_F_000             2530
_exptl_transmission_factor_min   0.6842
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.780
_shelx_estimated_absorpt_T_min   0.800
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
__exptl_absorpt_process_details  'SADABS (Sheldrick, V2016/2)'
_exptl_absorpt_special_details   
'Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,J. Appl. Cryst. 48 (2015) 3-10'
_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            357366
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.822
_diffrn_reflns_theta_max         27.532
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             27126
_reflns_number_gt                22742
_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 APEX3'
_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    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0977P)²+22.6956P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         27126
_refine_ls_number_parameters     1214
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_ref         0.1972
_refine_ls_wR_factor_gt          0.1759
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.002
_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 0.32653(2) 0.69573(2) 0.32517(2) 0.02971(6) Uani 1 1 d . . . . .
Mo2 Mo 0.18438(2) 0.64471(2) 0.22538(2) 0.03533(7) Uani 1 1 d . . . . .
Mo3 Mo 0.48033(2) 0.20367(2) 0.26208(2) 0.02972(6) Uani 1 1 d . . . . .
Mo4 Mo 0.33934(2) 0.15944(2) 0.16037(2) 0.02892(6) Uani 1 1 d . . . . .
S1 S 0.19363(6) 0.73120(5) 0.30497(5) 0.0434(2) Uani 1 1 d . . . . .
S2 S 0.32869(6) 0.62671(4) 0.23501(4) 0.03191(17) Uani 1 1 d . . . . .
S3 S 0.39766(7) 0.08366(4) 0.22206(4) 0.03652(19) Uani 1 1 d . . . . .
S4 S 0.43928(6) 0.27817(4) 0.18779(4) 0.03328(18) Uani 1 1 d . . . . .
S5A S 0.39717(6) 0.81068(5) 0.39358(4) 0.03384(18) Uani 1 1 d . . . . .
S5B S 0.59857(7) 0.15473(5) 0.31674(5) 0.0399(2) Uani 1 1 d . . . . .
S5C S 0.11157(9) 0.72365(6) 0.16646(7) 0.0694(3) Uani 1 1 d . . . . .
S5D S 0.33199(7) 0.06543(5) 0.07807(5) 0.0424(2) Uani 1 1 d . . . . .
O1 O 0.2931(2) 0.63076(15) 0.37624(13) 0.0431(6) Uani 1 1 d . . . . .
O2 O 0.1050(2) 0.56563(17) 0.24250(16) 0.0529(8) Uani 1 1 d . . . . .
O3 O 0.4194(2) 0.21563(15) 0.31987(12) 0.0424(6) Uani 1 1 d . . . . .
O4 O 0.23517(19) 0.15238(15) 0.18432(14) 0.0453(7) Uani 1 1 d . . . . .
N1A N 0.5838(2) 0.83171(15) 0.40335(14) 0.0329(6) Uani 1 1 d . . . . .
H1A H 0.630583 0.816644 0.395882 0.040 Uiso 1 1 calc R U . . .
C2A C 0.4982(2) 0.78944(17) 0.38241(15) 0.0283(6) Uani 1 1 d . . . . .
N3A N 0.47615(19) 0.72574(14) 0.34876(13) 0.0290(6) Uani 1 1 d . . . . .
N4A N 0.55170(18) 0.70080(14) 0.34002(13) 0.0288(6) Uani 1 1 d . . . . .
C5A C 0.5297(2) 0.63335(17) 0.32008(16) 0.0300(7) Uani 1 1 d . . . . .
H5A H 0.466004 0.605631 0.310381 0.036 Uiso 1 1 calc R U . . .
C6A C 0.6008(2) 0.59752(17) 0.31177(16) 0.0308(7) Uani 1 1 d . . . . .
C7A C 0.6970(3) 0.6366(2) 0.3184(2) 0.0492(11) Uani 1 1 d . . . . .
H7A H 0.717818 0.688476 0.325093 0.059 Uiso 1 1 calc R U . . .
C8A C 0.7628(3) 0.5990(2) 0.3152(3) 0.0589(13) Uani 1 1 d . . . . .
C9A C 0.5709(2) 0.52086(17) 0.30069(15) 0.0291(7) Uani 1 1 d . . . . .
H9A H 0.506373 0.494338 0.294923 0.035 Uiso 1 1 calc R U . . .
C10A C 0.8686(4) 0.6404(3) 0.3225(5) 0.113(3) Uani 1 1 d . . . . .
C11A C 0.8954(4) 0.7192(4) 0.3263(5) 0.121(4) Uani 1 1 d . . . . .
H11A H 0.872980 0.735786 0.288048 0.182 Uiso 1 1 calc R U . . .
H11B H 0.963203 0.740018 0.333179 0.182 Uiso 1 1 calc R U . . .
H11C H 0.868170 0.735576 0.360338 0.182 Uiso 1 1 calc R U . . .
C12A C 0.6039(2) 0.90153(18) 0.43793(16) 0.0307(7) Uani 1 1 d . . . . .
C13A C 0.6458(2) 0.9653(2) 0.40877(17) 0.0353(8) Uani 1 1 d . . . . .
H13A H 0.658696 0.962037 0.367629 0.042 Uiso 1 1 calc R U . . .
C14A C 0.6687(3) 1.0343(2) 0.44036(19) 0.0411(9) Uani 1 1 d . . . . .
H14A H 0.697844 1.077953 0.421097 0.049 Uiso 1 1 calc R U . . .
C15A C 0.6481(3) 1.0376(2) 0.4999(2) 0.0415(9) Uani 1 1 d . . . . .
H15A H 0.662436 1.084313 0.520931 0.050 Uiso 1 1 calc R U . . .
C16A C 0.6067(2) 0.9744(2) 0.53035(17) 0.0359(8) Uani 1 1 d . . . . .
C17A C 0.5849(2) 0.90390(18) 0.49920(16) 0.0329(7) Uani 1 1 d . . . . .
C18A C 0.5408(4) 0.8347(2) 0.53172(19) 0.0494(11) Uani 1 1 d . . . . .
H18A H 0.477884 0.832233 0.539541 0.074 Uiso 1 1 calc R U . . .
H18B H 0.578289 0.835707 0.570605 0.074 Uiso 1 1 calc R U . . .
H18C H 0.538006 0.791455 0.505942 0.074 Uiso 1 1 calc R U . . .
C19A C 0.5852(3) 0.9809(3) 0.5956(2) 0.0507(10) Uani 1 1 d . . . . .
H19A H 0.517773 0.963446 0.596847 0.076 Uiso 1 1 calc R U . . .
H19B H 0.610430 1.032404 0.611234 0.076 Uiso 1 1 calc R U . . .
H19C H 0.613484 0.951172 0.621091 0.076 Uiso 1 1 calc R U . . .
N1B N 0.7493(2) 0.27779(18) 0.34711(17) 0.0446(8) Uani 1 1 d . . . . .
H1B H 0.776967 0.325069 0.344611 0.054 Uiso 1 1 calc R U . . .
C2B C 0.6626(3) 0.24816(19) 0.32071(16) 0.0351(7) Uani 1 1 d . . . . .
N3B N 0.6120(2) 0.28668(15) 0.29339(15) 0.0355(7) Uani 1 1 d . . . . .
N4B N 0.6553(2) 0.36386(15) 0.29827(15) 0.0357(7) Uani 1 1 d . . . . .
C5B C 0.6002(2) 0.40185(17) 0.29103(16) 0.0310(7) Uani 1 1 d . . . . .
H5B H 0.535548 0.377500 0.281001 0.037 Uiso 1 1 calc R U . . .
C6B C 0.6356(2) 0.48297(17) 0.29804(16) 0.0304(7) Uani 1 1 d . . . . .
C7B C 0.7303(3) 0.5222(2) 0.3049(2) 0.0509(11) Uani 1 1 d . . . . .
H7B H 0.773757 0.496556 0.302468 0.061 Uiso 1 1 calc R U . . .
C11B C 0.9157(7) 0.6128(6) 0.3807(8) 0.224(7) Uani 1 1 d . . . . .
H11D H 0.898240 0.631280 0.418095 0.336 Uiso 1 1 calc R U . . .
H11E H 0.983374 0.631156 0.381004 0.336 Uiso 1 1 calc R U . . .
H11F H 0.894355 0.559018 0.378625 0.336 Uiso 1 1 calc R U . . .
C12B C 0.8005(3) 0.2360(2) 0.37980(19) 0.0418(9) Uani 1 1 d . . . . .
C13B C 0.8390(3) 0.1927(3) 0.3465(2) 0.0595(11) Uani 1 1 d . . . . .
H13B H 0.829269 0.188522 0.303122 0.071 Uiso 1 1 calc R U . . .
C14B C 0.8929(4) 0.1552(3) 0.3784(4) 0.0805(17) Uani 1 1 d . . . . .
H14B H 0.920169 0.125095 0.357258 0.097 Uiso 1 1 calc R U . . .
C15B C 0.9046(4) 0.1642(3) 0.4426(3) 0.0888(19) Uani 1 1 d . . . . .
H15B H 0.941735 0.139968 0.464509 0.107 Uiso 1 1 calc R U . . .
C16B C 0.8650(4) 0.2062(3) 0.4755(3) 0.0743(17) Uani 1 1 d . . . . .
C17B C 0.8110(3) 0.2428(2) 0.4443(2) 0.0540(12) Uani 1 1 d . . . . .
C18B C 0.7680(6) 0.2887(4) 0.4791(3) 0.090(2) Uani 1 1 d . . . . .
H18D H 0.791616 0.292966 0.522426 0.135 Uiso 1 1 calc R U . . .
H18E H 0.700369 0.265689 0.474411 0.135 Uiso 1 1 calc R U . . .
H18F H 0.783729 0.337719 0.463202 0.135 Uiso 1 1 calc R U . . .
C19B C 0.8807(8) 0.2101(5) 0.5447(3) 0.142(4) Uani 1 1 d . . . . .
H19D H 0.905560 0.261552 0.560265 0.213 Uiso 1 1 calc R U . . .
H19E H 0.925021 0.184698 0.557519 0.213 Uiso 1 1 calc R U . . .
H19F H 0.821613 0.186445 0.561043 0.213 Uiso 1 1 calc R U . . .
C2C C 0.1418(3) 0.6792(2) 0.1054(2) 0.0559(11) Uani 1 1 d D . . . .
N3C N 0.1813(2) 0.63060(17) 0.12658(17) 0.0452(8) Uani 1 1 d . . . . .
N4C N 0.2132(2) 0.59282(17) 0.08282(15) 0.0412(7) Uani 1 1 d . . . . .
C5C C 0.2311(3) 0.53528(19) 0.10236(17) 0.0365(8) Uani 1 1 d . . . . .
H5C H 0.221109 0.522318 0.143029 0.044 Uiso 1 1 calc R U . . .
C6C C 0.2664(3) 0.48966(18) 0.06263(16) 0.0338(7) Uani 1 1 d . . . . .
C7C C 0.2950(3) 0.5100(2) 0.00464(19) 0.0430(9) Uani 1 1 d . . . . .
H7C H 0.292550 0.555395 -0.009707 0.052 Uiso 1 1 calc R U . . .
C8C C 0.3269(3) 0.4646(2) -0.03204(17) 0.0432(9) Uani 1 1 d . . . . .
C9C C 0.2719(2) 0.42309(18) 0.08460(15) 0.0318(7) Uani 1 1 d . . . . .
H9C H 0.254913 0.409779 0.124083 0.038 Uiso 1 1 calc R U . . .
C10C C 0.3603(5) 0.4844(4) -0.0964(3) 0.0756(11) Uani 1 1 d . . . . .
C11C C 0.9128(5) 0.6126(6) 0.2696(6) 0.173(4) Uani 1 1 d . . . . .
H11G H 0.980551 0.634167 0.276344 0.259 Uiso 1 1 calc R U . . .
H11H H 0.890062 0.627191 0.230479 0.259 Uiso 1 1 calc R U . . .
H11I H 0.895442 0.558967 0.268663 0.259 Uiso 1 1 calc R U . . .
C12C C 0.0582(3) 0.7373(2) 0.0373(2) 0.0429(17) Uiso 0.509(4) 1 d G . P A 1
C13C C -0.0365(3) 0.7144(3) 0.0457(3) 0.053(2) Uiso 0.509(4) 1 d G . P A 1
H13C H -0.064957 0.667270 0.059973 0.064 Uiso 0.509(4) 1 calc R U P A 1
C14C C -0.0892(3) 0.7612(4) 0.0331(3) 0.066(3) Uiso 0.509(4) 1 d G . P A 1
H14C H -0.153293 0.745662 0.038758 0.079 Uiso 0.509(4) 1 calc R U P A 1
C15C C -0.0472(4) 0.8308(3) 0.0120(3) 0.071(3) Uiso 0.509(4) 1 d G . P A 1
H15C H -0.082868 0.862470 0.003434 0.085 Uiso 0.509(4) 1 calc R U P A 1
C16C C 0.0475(4) 0.8538(3) 0.0036(3) 0.0480(19) Uiso 0.509(4) 1 d G . P A 1
C17C C 0.1002(3) 0.8070(2) 0.0162(2) 0.0443(17) Uiso 0.509(4) 1 d G . P A 1
C18C C 0.2056(7) 0.8328(6) 0.0078(5) 0.057(3) Uiso 0.509(4) 1 d . . P A 1
H18G H 0.213299 0.825052 -0.035320 0.085 Uiso 0.509(4) 1 calc R U P A 1
H18H H 0.236622 0.804440 0.032829 0.085 Uiso 0.509(4) 1 calc R U P A 1
H18I H 0.233155 0.885057 0.020521 0.085 Uiso 0.509(4) 1 calc R U P A 1
C19C C 0.0933(10) 0.9309(8) -0.0208(7) 0.087(4) Uiso 0.509(4) 1 d . . P A 1
H19G H 0.144029 0.960235 0.009256 0.131 Uiso 0.509(4) 1 calc R U P A 1
H19H H 0.046695 0.955773 -0.027439 0.131 Uiso 0.509(4) 1 calc R U P A 1
H19I H 0.117879 0.925011 -0.059452 0.131 Uiso 0.509(4) 1 calc R U P A 1
N1C N 0.1107(5) 0.6888(4) 0.0520(3) 0.0433(15) Uiso 0.509(4) 1 d D . P A 1
H1C H 0.122075 0.663672 0.021475 0.052 Uiso 0.509(4) 1 calc R U P A 1
C22C C 0.1196(4) 0.7610(3) 0.0224(3) 0.050(2) Uiso 0.491(4) 1 d G . P A 2
C23C C 0.0292(4) 0.7650(3) 0.0198(3) 0.067(3) Uiso 0.491(4) 1 d G . P A 2
C24C C 0.0119(4) 0.8294(4) 0.0023(4) 0.067(3) Uiso 0.491(4) 1 d G . P A 2
C25C C 0.0851(6) 0.8898(4) -0.0125(4) 0.084(4) Uiso 0.491(4) 1 d G . P A 2
H25C H 0.073465 0.933345 -0.024289 0.100 Uiso 0.491(4) 1 calc R U P A 2
C26C C 0.1755(5) 0.8858(3) -0.0099(4) 0.071(3) Uiso 0.491(4) 1 d G . P A 2
H26C H 0.225038 0.926610 -0.019907 0.085 Uiso 0.491(4) 1 calc R U P A 2
C27C C 0.1928(4) 0.8214(3) 0.0076(3) 0.064(3) Uiso 0.491(4) 1 d G . P A 2
H27C H 0.253918 0.818664 0.009340 0.076 Uiso 0.491(4) 1 calc R U P A 2
C28C C -0.0481(10) 0.6964(8) 0.0285(7) 0.089(4) Uiso 0.491(4) 1 d . . P A 2
H28A H -0.067952 0.699333 0.069311 0.133 Uiso 0.491(4) 1 calc R U P A 2
H28B H -0.026415 0.653929 0.024501 0.133 Uiso 0.491(4) 1 calc R U P A 2
H28C H -0.100607 0.690952 -0.002512 0.133 Uiso 0.491(4) 1 calc R U P A 2
C29C C -0.0883(16) 0.8344(13) 0.0024(12) 0.147(8) Uiso 0.491(4) 1 d . . P A 2
H29A H -0.133970 0.786456 -0.010997 0.220 Uiso 0.491(4) 1 calc R U P A 2
H29B H -0.096045 0.871122 -0.025575 0.220 Uiso 0.491(4) 1 calc R U P A 2
H29C H -0.097538 0.848603 0.043795 0.220 Uiso 0.491(4) 1 calc R U P A 2
N2C N 0.1445(5) 0.6974(4) 0.0416(3) 0.0382(14) Uiso 0.491(4) 1 d D . P A 2
H2C H 0.161003 0.670330 0.014977 0.046 Uiso 0.491(4) 1 calc R U P A 2
N1D N 0.3374(2) 0.14018(18) -0.02745(15) 0.0429(7) Uani 1 1 d . . . . .
H1D H 0.328624 0.177345 -0.046393 0.051 Uiso 1 1 calc R U . . .
C2D C 0.3311(3) 0.13871(19) 0.03268(17) 0.0363(8) Uani 1 1 d . . . . .
N3D N 0.3250(2) 0.19411(16) 0.06856(14) 0.0361(7) Uani 1 1 d . . . . .
N4D N 0.3264(2) 0.25838(16) 0.03906(14) 0.0367(7) Uani 1 1 d . . . . .
C5D C 0.3049(2) 0.30578(18) 0.07182(16) 0.0329(7) Uani 1 1 d . . . . .
H5D H 0.290362 0.295382 0.112259 0.039 Uiso 1 1 calc R U . . .
C6D C 0.3026(2) 0.37617(18) 0.04774(15) 0.0308(7) Uani 1 1 d . . . . .
C7D C 0.3293(3) 0.3970(2) -0.01044(17) 0.0382(8) Uani 1 1 d . . . . .
H7D H 0.349214 0.365033 -0.035331 0.046 Uiso 1 1 calc R U . . .
C11D C 0.3523(8) 0.5541(4) -0.1151(3) 0.159(3) Uani 1 1 d . . . . .
H11J H 0.288373 0.553824 -0.113323 0.239 Uiso 1 1 calc R U . . .
H11K H 0.368562 0.561407 -0.156947 0.239 Uiso 1 1 calc R U . . .
H11L H 0.394685 0.594071 -0.087502 0.239 Uiso 1 1 calc R U . . .
C11E C 0.2921(6) 0.4238(4) -0.1448(3) 0.090(2) Uani 1 1 d . . . . .
H11M H 0.228480 0.424631 -0.143740 0.134 Uiso 1 1 calc R U . . .
H11N H 0.294950 0.375307 -0.134802 0.134 Uiso 1 1 calc R U . . .
H11O H 0.310900 0.434237 -0.185842 0.134 Uiso 1 1 calc R U . . .
C11F C 0.4548(4) 0.4750(4) -0.1027(3) 0.0756(11) Uani 1 1 d . . . . .
H11P H 0.472778 0.487859 -0.143468 0.113 Uiso 1 1 calc R U . . .
H11Q H 0.450673 0.423792 -0.096922 0.113 Uiso 1 1 calc R U . . .
H11R H 0.501392 0.507170 -0.071655 0.113 Uiso 1 1 calc R U . . .
C12D C 0.3580(3) 0.0837(2) -0.06330(17) 0.0388(8) Uani 1 1 d . . . . .
C13D C 0.4396(3) 0.0679(2) -0.0460(2) 0.0507(10) Uani 1 1 d . . . . .
H13D H 0.479536 0.092609 -0.010816 0.061 Uiso 1 1 calc R U . . .
C14D C 0.4618(3) 0.0151(3) -0.0812(2) 0.0583(11) Uani 1 1 d . . . . .
H14D H 0.515888 0.002607 -0.069032 0.070 Uiso 1 1 calc R U . . .
C15D C 0.4050(4) -0.0186(2) -0.1334(2) 0.0556(11) Uani 1 1 d . . . . .
H15D H 0.421450 -0.053258 -0.157622 0.067 Uiso 1 1 calc R U . . .
C16D C 0.3242(4) -0.0027(2) -0.1512(2) 0.0507(11) Uani 1 1 d . . . . .
C17D C 0.2983(3) 0.0492(2) -0.11511(18) 0.0428(9) Uani 1 1 d . . . . .
C18D C 0.2098(4) 0.0669(3) -0.1326(3) 0.0655(14) Uani 1 1 d . . . . .
H18J H 0.211597 0.086521 -0.173137 0.098 Uiso 1 1 calc R U . . .
H18K H 0.204256 0.103431 -0.102536 0.098 Uiso 1 1 calc R U . . .
H18L H 0.156218 0.022095 -0.133271 0.098 Uiso 1 1 calc R U . . .
C19D C 0.2653(5) -0.0393(3) -0.2102(3) 0.0816(19) Uani 1 1 d . . . . .
H19J H 0.207905 -0.075810 -0.200539 0.122 Uiso 1 1 calc R U . . .
H19K H 0.300116 -0.063554 -0.233568 0.122 Uiso 1 1 calc R U . . .
H10L H 0.250056 -0.002109 -0.234548 0.122 Uiso 1 1 calc R U . . .
S1E S 0.37168(7) 0.86705(5) 0.25140(5) 0.0439(2) Uani 1 1 d . . . . .
O1E O 0.3869(2) 0.79171(14) 0.25004(14) 0.0440(6) Uani 1 1 d . . . . .
C1E C 0.4854(3) 0.9329(2) 0.2677(2) 0.0506(11) Uani 1 1 d . . . . .
H1E1 H 0.507939 0.931976 0.310693 0.076 Uiso 1 1 calc R U . . .
H1E2 H 0.482764 0.981966 0.259563 0.076 Uiso 1 1 calc R U . . .
H1E3 H 0.527672 0.920654 0.241602 0.076 Uiso 1 1 calc R U . . .
C2E C 0.3514(4) 0.8827(3) 0.1717(2) 0.0674(15) Uani 1 1 d . . . . .
H2E1 H 0.398967 0.872529 0.149354 0.101 Uiso 1 1 calc R U . . .
H2E2 H 0.354252 0.933854 0.167624 0.101 Uiso 1 1 calc R U . . .
H2E3 H 0.289877 0.850052 0.154757 0.101 Uiso 1 1 calc R U . . .
S1F S 0.64004(8) 0.25568(5) 0.15314(5) 0.0448(2) Uani 1 1 d . . . . .
O1F O 0.5740(2) 0.18995(14) 0.18032(14) 0.0452(6) Uani 1 1 d . . . . .
C1F C 0.7458(4) 0.2345(4) 0.1562(4) 0.102(2) Uani 1 1 d . . . . .
H1F1 H 0.776554 0.243904 0.198132 0.153 Uiso 1 1 calc R U . . .
H1F2 H 0.786704 0.265252 0.128850 0.153 Uiso 1 1 calc R U . . .
H1F3 H 0.732209 0.182640 0.143294 0.153 Uiso 1 1 calc R U . . .
C2F C 0.6108(4) 0.2412(3) 0.0725(2) 0.0699(16) Uani 1 1 d . . . . .
H2F1 H 0.607482 0.191168 0.059580 0.105 Uiso 1 1 calc R U . . .
H2F2 H 0.658293 0.276548 0.052008 0.105 Uiso 1 1 calc R U . . .
H2F3 H 0.550368 0.247745 0.061560 0.105 Uiso 1 1 calc R U . . .
S1G S 0.42293(15) 0.27852(8) 0.84537(7) 0.0958(4) Uani 1 1 d . . . . .
O1G O 0.3479(3) 0.2521(2) 0.88814(19) 0.0956(11) Uani 1 1 d . . . . .
C1G C 0.4055(5) 0.2061(4) 0.7891(3) 0.0983(19) Uani 1 1 d . . . . .
H1G1 H 0.403021 0.160895 0.809146 0.147 Uiso 1 1 calc R U . . .
H1G2 H 0.456859 0.218752 0.763602 0.147 Uiso 1 1 calc R U . . .
H1G3 H 0.346843 0.198757 0.763449 0.147 Uiso 1 1 calc R U . . .
C2G C 0.5123(9) 0.2618(5) 0.8824(4) 0.225(3) Uani 1 1 d . . . . .
H2G1 H 0.538025 0.297784 0.917175 0.337 Uiso 1 1 calc R U . . .
H2G2 H 0.560050 0.265375 0.854763 0.337 Uiso 1 1 calc R U . . .
H2G3 H 0.491942 0.212279 0.897156 0.337 Uiso 1 1 calc R U . . .
S1H S 0.29660(9) 0.41457(8) 0.26860(6) 0.0636(3) Uani 1 1 d . . . . .
O1H O 0.2047(3) 0.3988(3) 0.2306(2) 0.0902(15) Uani 1 1 d . . . . .
C1H C 0.2894(5) 0.4605(3) 0.3392(3) 0.0765(17) Uani 1 1 d . . . . .
H1H1 H 0.285892 0.509460 0.331391 0.115 Uiso 1 1 calc R U . . .
H1H2 H 0.344716 0.465266 0.367600 0.115 Uiso 1 1 calc R U . . .
H1H3 H 0.233821 0.432002 0.357238 0.115 Uiso 1 1 calc R U . . .
C2H C 0.2991(5) 0.3318(3) 0.3008(3) 0.0869(18) Uani 1 1 d . . . . .
H2H1 H 0.242218 0.310331 0.320272 0.130 Uiso 1 1 calc R U . . .
H2H2 H 0.353158 0.342203 0.331503 0.130 Uiso 1 1 calc R U . . .
H2H3 H 0.303229 0.297199 0.268583 0.130 Uiso 1 1 calc R U . . .
S1I S 0.86540(10) 0.88216(9) 0.39324(10) 0.0827(5) Uani 1 1 d . . . . .
O1I O 0.7698(3) 0.8290(2) 0.3944(3) 0.0970(16) Uani 1 1 d . . . . .
C1I C 0.8804(4) 0.9529(4) 0.4509(3) 0.087(2) Uani 1 1 d . . . . .
H1I1 H 0.825988 0.969595 0.447469 0.130 Uiso 1 1 calc R U . . .
H1I2 H 0.936073 0.994115 0.445769 0.130 Uiso 1 1 calc R U . . .
H1I3 H 0.887337 0.933896 0.491252 0.130 Uiso 1 1 calc R U . . .
C2I C 0.8615(6) 0.9355(6) 0.3303(4) 0.123(3) Uani 1 1 d . . . . .
H2I1 H 0.855804 0.905568 0.292409 0.184 Uiso 1 1 calc R U . . .
H2I2 H 0.918662 0.977593 0.332998 0.184 Uiso 1 1 calc R U . . .
H2I3 H 0.807908 0.952942 0.330351 0.184 Uiso 1 1 calc R U . . .
S1J S 0.9295(3) 0.42154(15) 0.10050(17) 0.2258(16) Uani 1 1 d D . . . .
O1J O 0.8466(3) 0.3684(2) 0.06684(19) 0.0801(13) Uani 1 1 d . . . . .
C1J C 0.9502(10) 0.5065(7) 0.0872(6) 0.174(5) Uiso 1 1 d . . . . .
H1J1 H 0.895619 0.520934 0.093600 0.261 Uiso 1 1 calc R U . . .
H1J2 H 0.963981 0.513706 0.044779 0.261 Uiso 1 1 calc R U . . .
H1J3 H 1.003563 0.536652 0.114941 0.261 Uiso 1 1 calc R U . . .
C2J C 0.9811(13) 0.4028(11) 0.1621(7) 0.283(11) Uiso 1 1 d D . . . .
H2J1 H 0.947356 0.407689 0.196791 0.425 Uiso 1 1 calc R U . . .
H2J2 H 1.044746 0.436996 0.169095 0.425 Uiso 1 1 calc R U . . .
H2J3 H 0.982621 0.352448 0.157699 0.425 Uiso 1 1 calc R U . . .
S1K S -0.0226(2) 0.40680(18) 0.39334(19) 0.0790(9) Uani 0.5 1 d . . P B 1
C1K C 0.0144(9) 0.3731(7) 0.3274(6) 0.078(3) Uiso 0.5 1 d . . P B 1
H1K1 H -0.028556 0.324117 0.313965 0.117 Uiso 0.5 1 calc R U P B 1
H1K2 H 0.077000 0.370237 0.337451 0.117 Uiso 0.5 1 calc R U P B 1
H1K3 H 0.015233 0.406399 0.294483 0.117 Uiso 0.5 1 calc R U P B 1
C2K C 0.0668(7) 0.4969(7) 0.4002(8) 0.097(5) Uani 0.5 1 d . . P B 1
H2K1 H 0.085859 0.510444 0.359756 0.145 Uiso 0.5 1 calc R U P B 1
H2K2 H 0.120569 0.495167 0.427368 0.145 Uiso 0.5 1 calc R U P B 1
H2K3 H 0.041913 0.533419 0.417180 0.145 Uiso 0.5 1 calc R U P B 1
O4W O -0.0278(4) 0.4435(3) 0.3411(4) 0.071(2) Uani 0.5 1 d . . P B 2
O1K O -0.1105(3) 0.4196(3) 0.3731(3) 0.111(2) Uani 1 1 d . . . . .
S1L S 0.4534(2) 0.6086(2) 0.55020(11) 0.1424(11) Uani 1 1 d . . . . .
O1L O 0.5263(4) 0.5783(4) 0.5794(3) 0.135(2) Uani 1 1 d . . . . .
C1L C 0.4767(8) 0.6173(7) 0.4723(4) 0.160(4) Uani 1 1 d . . . . .
H1L1 H 0.538905 0.652260 0.470386 0.239 Uiso 1 1 calc R U . . .
H1L2 H 0.430522 0.635018 0.449589 0.239 Uiso 1 1 calc R U . . .
H1L3 H 0.473373 0.569343 0.454044 0.239 Uiso 1 1 calc R U . . .
C2L C 0.3492(10) 0.5327(9) 0.5301(5) 0.208(7) Uani 1 1 d . . . . .
H2L1 H 0.341603 0.520700 0.485975 0.312 Uiso 1 1 calc R U . . .
H2L2 H 0.295743 0.545831 0.541482 0.312 Uiso 1 1 calc R U . . .
H2L3 H 0.353342 0.490049 0.551965 0.312 Uiso 1 1 calc R U . . .
S1M S 0.9803(2) 0.0682(2) 0.8348(2) 0.1629(13) Uani 1 1 d . . . . .
O1M O 0.8825(4) 0.0763(3) 0.8347(3) 0.1143(16) Uani 1 1 d . . . . .
C1M C 0.9914(6) 0.0279(5) 0.7755(4) 0.117(3) Uani 1 1 d . . . . .
H1M1 H 0.945255 -0.021255 0.770743 0.175 Uiso 1 1 calc R U . . .
H1M2 H 1.053942 0.023851 0.778045 0.175 Uiso 1 1 calc R U . . .
H1M3 H 0.982074 0.055736 0.740338 0.175 Uiso 1 1 calc R U . . .
C2M C 1.0099(10) 0.1434(7) 0.8106(8) 0.360(5) Uani 1 1 d . . . . .
H2M1 H 1.075017 0.156926 0.802628 0.541 Uiso 1 1 calc R U . . .
H2M2 H 1.002889 0.179084 0.840924 0.541 Uiso 1 1 calc R U . . .
H2M3 H 0.970965 0.143358 0.772600 0.541 Uiso 1 1 calc R U . . .
O1N O 0.0740(4) 0.0551(5) 0.3935(4) 0.084(3) Uani 0.5 1 d . . P C 1
S1N S 0.1704(2) 0.0476(3) 0.38547(16) 0.1064(14) Uani 0.5 1 d . . P C 1
C1N C 0.2022(8) 0.0860(7) 0.3200(5) 0.073(3) Uani 0.5 1 d . . P C 1
H1N1 H 0.154666 0.061681 0.286214 0.109 Uiso 0.5 1 calc R U P C 1
H1N2 H 0.261611 0.080285 0.311952 0.109 Uiso 0.5 1 calc R U P C 1
H1N3 H 0.208787 0.138265 0.323658 0.109 Uiso 0.5 1 calc R U P C 1
C2N C 0.1459(10) -0.0482(9) 0.3592(8) 0.115(5) Uani 0.5 1 d . . P C 1
H2N1 H 0.159735 -0.075735 0.393469 0.173 Uiso 0.5 1 calc R U P C 1
H2N2 H 0.184494 -0.050878 0.326750 0.173 Uiso 0.5 1 calc R U P C 1
H2N3 H 0.080147 -0.069269 0.343437 0.173 Uiso 0.5 1 calc R U P C 1
O3W O 0.1066(4) 0.0226(4) 0.3304(3) 0.0587(17) Uani 0.5 1 d . . P D 2
S1O S 1.0154(3) 0.8125(3) 0.8217(2) 0.1252(19) Uani 0.5 1 d . . P E 1
O1O O 1.0747(6) 0.7747(7) 0.8011(6) 0.119(4) Uani 0.5 1 d . . P E 1
C1O C 0.9225(6) 0.7514(6) 0.8532(5) 0.058(3) Uani 0.5 1 d . . P E 1
H1O1 H 0.891250 0.709598 0.823794 0.088 Uiso 0.5 1 calc R U P E 1
H1O2 H 0.878355 0.776430 0.862813 0.088 Uiso 0.5 1 calc R U P E 1
H1O3 H 0.945659 0.733740 0.890713 0.088 Uiso 0.5 1 calc R U P E 1
C2O C 0.9542(9) 0.8254(10) 0.7547(8) 0.169(4) Uani 0.5 1 d . . P E 1
H2O1 H 0.993862 0.866077 0.733937 0.253 Uiso 0.5 1 calc R U P E 1
H2O2 H 0.898937 0.836954 0.764555 0.253 Uiso 0.5 1 calc R U P E 1
H2O3 H 0.935227 0.780479 0.727817 0.253 Uiso 0.5 1 calc R U P E 1
O1W O 0.9795(5) 0.7831(5) 0.7857(4) 0.075(2) Uani 0.5 1 d . . P F 2
O2W O 0.1712(3) 0.2838(3) 0.4767(2) 0.1103(16) Uani 1 1 d . . . . .
O5W O 0.1563(13) 0.3311(10) 0.4265(8) 0.082(5) Uiso 0.25 1 d . . P . .


_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 1.678(3) . ?
Mo1 N3A 2.157(3) . ?
Mo1 S1 2.3258(10) . ?
Mo1 S2 2.3406(9) . ?
Mo1 S5A 2.4860(8) . ?
Mo1 O1E 2.501(3) . ?
Mo1 Mo2 2.8215(4) . ?
Mo2 O2 1.678(3) . ?
Mo2 N3C 2.156(4) . ?
Mo2 S2 2.3068(9) . ?
Mo2 S1 2.3202(10) . ?
Mo2 S5C 2.4558(12) . ?
Mo3 O3 1.680(3) . ?
Mo3 N3B 2.147(3) . ?
Mo3 S3 2.3261(9) . ?
Mo3 S4 2.3522(9) . ?
Mo3 O1F 2.436(3) . ?
Mo3 S5B 2.4932(10) . ?
Mo3 Mo4 2.8332(4) . ?
Mo4 O4 1.672(3) . ?
Mo4 N3D 2.139(3) . ?
Mo4 S4 2.3094(8) . ?
Mo4 S3 2.3187(9) . ?
Mo4 S5D 2.4669(10) . ?
S5A C2A 1.736(3) . ?
S5B C2B 1.730(3) . ?
S5C C2C 1.729(5) . ?
S5D C2D 1.738(4) . ?
N1A C2A 1.319(4) . ?
N1A C12A 1.439(4) . ?
N1A H1A 0.8700 . ?
C2A N3A 1.329(4) . ?
N3A N4A 1.396(4) . ?
N4A C5A 1.273(4) . ?
C5A C6A 1.467(5) . ?
C5A H5A 0.9400 . ?
C6A C9A 1.391(4) . ?
C6A C7A 1.398(5) . ?
C7A C8A 1.405(6) . ?
C7A H7A 0.9400 . ?
C8A C7B 1.391(5) . ?
C8A C10A 1.533(6) . ?
C9A C6B 1.393(5) . ?
C9A H9A 0.9400 . ?
C10A C11A 1.423(9) . ?
C10A C11C 1.549(12) . ?
C10A C11B 1.581(16) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C11A H11C 0.9700 . ?
C12A C13A 1.384(5) . ?
C12A C17A 1.395(5) . ?
C13A C14A 1.391(5) . ?
C13A H13A 0.9400 . ?
C14A C15A 1.366(6) . ?
C14A H14A 0.9400 . ?
C15A C16A 1.390(5) . ?
C15A H15A 0.9400 . ?
C16A C17A 1.413(5) . ?
C16A C19A 1.500(6) . ?
C17A C18A 1.507(5) . ?
C18A H18A 0.9700 . ?
C18A H18B 0.9700 . ?
C18A H18C 0.9700 . ?
C19A H19A 0.9700 . ?
C19A H19B 0.9700 . ?
C19A H19C 0.9700 . ?
N1B C2B 1.318(5) . ?
N1B C12B 1.437(5) . ?
N1B H1B 0.8700 . ?
C2B N3B 1.333(5) . ?
N3B N4B 1.403(4) . ?
N4B C5B 1.269(5) . ?
C5B C6B 1.464(4) . ?
C5B H5B 0.9400 . ?
C6B C7B 1.380(5) . ?
C7B H7B 0.9400 . ?
C11B H11D 0.9700 . ?
C11B H11E 0.9700 . ?
C11B H11F 0.9700 . ?
C12B C13B 1.377(7) . ?
C12B C17B 1.397(6) . ?
C13B C14B 1.397(8) . ?
C13B H13B 0.9400 . ?
C14B C15B 1.393(10) . ?
C14B H14B 0.9400 . ?
C15B C16B 1.366(10) . ?
C15B H15B 0.9400 . ?
C16B C17B 1.381(8) . ?
C16B C19B 1.499(9) . ?
C17B C18B 1.476(9) . ?
C18B H18D 0.9700 . ?
C18B H18E 0.9700 . ?
C18B H18F 0.9700 . ?
C19B H19D 0.9700 . ?
C19B H19E 0.9700 . ?
C19B H19F 0.9700 . ?
C2C N1C 1.254(8) . ?
C2C N3C 1.325(5) . ?
C2C N2C 1.445(8) . ?
N3C N4C 1.389(5) . ?
N4C C5C 1.285(5) . ?
C5C C6C 1.460(5) . ?
C5C H5C 0.9400 . ?
C6C C9C 1.393(5) . ?
C6C C7C 1.400(5) . ?
C7C C8C 1.384(6) . ?
C7C H7C 0.9400 . ?
C8C C7D 1.396(6) . ?
C8C C10C 1.551(6) . ?
C9C C6D 1.397(5) . ?
C9C H9C 0.9400 . ?
C10C C11D 1.439(9) . ?
C10C C11F 1.514(9) . ?
C10C C11E 1.574(9) . ?
C11C H11G 0.9700 . ?
C11C H11H 0.9700 . ?
C11C H11I 0.9700 . ?
C12C C13C 1.3900 . ?
C12C C17C 1.3900 . ?
C12C N1C 1.424(8) . ?
C13C C14C 1.3900 . ?
C13C H13C 0.9400 . ?
C14C C15C 1.3900 . ?
C14C H14C 0.9400 . ?
C15C C16C 1.3900 . ?
C15C H15C 0.9400 . ?
C16C C17C 1.3900 . ?
C16C C19C 1.546(14) . ?
C17C C18C 1.542(11) . ?
C18C H18G 0.9700 . ?
C18C H18H 0.9700 . ?
C18C H18I 0.9700 . ?
C19C H19G 0.9700 . ?
C19C H19H 0.9700 . ?
C19C H19I 0.9700 . ?
N1C H1C 0.8700 . ?
C22C C23C 1.3900 . ?
C22C C27C 1.3900 . ?
C22C N2C 1.441(9) . ?
C23C C24C 1.3900 . ?
C23C C28C 1.482(15) . ?
C24C C25C 1.3900 . ?
C24C C29C 1.55(2) . ?
C25C C26C 1.3900 . ?
C25C H25C 0.9400 . ?
C26C C27C 1.3900 . ?
C26C H26C 0.9400 . ?
C27C H27C 0.9400 . ?
C28C H28A 0.9700 . ?
C28C H28B 0.9700 . ?
C28C H28C 0.9700 . ?
C29C H29A 0.9700 . ?
C29C H29B 0.9700 . ?
C29C H29C 0.9700 . ?
N2C H2C 0.8700 . ?
N1D C2D 1.323(5) . ?
N1D C12D 1.440(5) . ?
N1D H1D 0.8700 . ?
C2D N3D 1.328(5) . ?
N3D N4D 1.395(4) . ?
N4D C5D 1.274(5) . ?
C5D C6D 1.465(5) . ?
C5D H5D 0.9400 . ?
C6D C7D 1.397(5) . ?
C7D H7D 0.9400 . ?
C11D H11J 0.9700 . ?
C11D H11K 0.9700 . ?
C11D H11L 0.9700 . ?
C11E H11M 0.9700 . ?
C11E H11N 0.9700 . ?
C11E H11O 0.9700 . ?
C11F H11P 0.9700 . ?
C11F H11Q 0.9700 . ?
C11F H11R 0.9700 . ?
C12D C17D 1.382(5) . ?
C12D C13D 1.383(6) . ?
C13D C14D 1.390(6) . ?
C13D H13D 0.9400 . ?
C14D C15D 1.368(7) . ?
C14D H14D 0.9400 . ?
C15D C16D 1.374(7) . ?
C15D H15D 0.9400 . ?
C16D C17D 1.417(6) . ?
C16D C19D 1.507(7) . ?
C17D C18D 1.501(7) . ?
C18D H18J 0.9700 . ?
C18D H18K 0.9700 . ?
C18D H18L 0.9700 . ?
C19D H19J 0.9700 . ?
C19D H19K 0.9700 . ?
C19D H10L 0.9700 . ?
S1E O1E 1.524(3) . ?
S1E C1E 1.772(4) . ?
S1E C2E 1.786(5) . ?
C1E H1E1 0.9700 . ?
C1E H1E2 0.9700 . ?
C1E H1E3 0.9700 . ?
C2E H2E1 0.9700 . ?
C2E H2E2 0.9700 . ?
C2E H2E3 0.9700 . ?
S1F O1F 1.508(3) . ?
S1F C2F 1.763(5) . ?
S1F C1F 1.766(7) . ?
C1F H1F1 0.9700 . ?
C1F H1F2 0.9700 . ?
C1F H1F3 0.9700 . ?
C2F H2F1 0.9700 . ?
C2F H2F2 0.9700 . ?
C2F H2F3 0.9700 . ?
S1G O1G 1.507(4) . ?
S1G C2G 1.632(11) . ?
S1G C1G 1.756(6) . ?
C1G H1G1 0.9700 . ?
C1G H1G2 0.9700 . ?
C1G H1G3 0.9700 . ?
C2G H2G1 0.9700 . ?
C2G H2G2 0.9700 . ?
C2G H2G3 0.9700 . ?
S1H O1H 1.487(5) . ?
S1H C2H 1.756(7) . ?
S1H C1H 1.778(6) . ?
C1H H1H1 0.9700 . ?
C1H H1H2 0.9700 . ?
C1H H1H3 0.9700 . ?
C2H H2H1 0.9700 . ?
C2H H2H2 0.9700 . ?
C2H H2H3 0.9700 . ?
S1I O1I 1.481(4) . ?
S1I C2I 1.739(10) . ?
S1I C1I 1.760(7) . ?
C1I H1I1 0.9700 . ?
C1I H1I2 0.9700 . ?
C1I H1I3 0.9700 . ?
C2I H2I1 0.9700 . ?
C2I H2I2 0.9700 . ?
C2I H2I3 0.9700 . ?
S1J O1J 1.452(5) . ?
S1J C1J 1.589(13) . ?
S1J C2J 1.595(14) . ?
C1J H1J1 0.9700 . ?
C1J H1J2 0.9700 . ?
C1J H1J3 0.9700 . ?
C2J H2J1 0.9700 . ?
C2J H2J2 0.9700 . ?
C2J H2J3 0.9700 . ?
S1K O1K 1.457(6) . ?
S1K C1K 1.766(14) . ?
S1K C2K 1.807(12) . ?
C1K H1K1 0.9700 . ?
C1K H1K2 0.9700 . ?
C1K H1K3 0.9700 . ?
C2K H2K1 0.9700 . ?
C2K H2K2 0.9700 . ?
C2K H2K3 0.9700 . ?
O4W O1K 1.440(8) . ?
S1L O1L 1.502(7) . ?
S1L C1L 1.769(9) . ?
S1L C2L 1.774(14) . ?
C1L H1L1 0.9700 . ?
C1L H1L2 0.9700 . ?
C1L H1L3 0.9700 . ?
C2L H2L1 0.9700 . ?
C2L H2L2 0.9700 . ?
C2L H2L3 0.9700 . ?
S1M C2M 1.488(12) . ?
S1M C1M 1.532(9) . ?
S1M O1M 1.537(6) . ?
C1M H1M1 0.9700 . ?
C1M H1M2 0.9700 . ?
C1M H1M3 0.9700 . ?
C2M H2M1 0.9700 . ?
C2M H2M2 0.9700 . ?
C2M H2M3 0.9700 . ?
O1N S1N 1.535(8) . ?
S1N C1N 1.664(11) . ?
S1N C2N 1.805(18) . ?
C1N H1N1 0.9700 . ?
C1N H1N2 0.9700 . ?
C1N H1N3 0.9700 . ?
C2N H2N1 0.9700 . ?
C2N H2N2 0.9700 . ?
C2N H2N3 0.9700 . ?
S1O O1O 1.411(12) . ?
S1O C2O 1.722(16) . ?
S1O C1O 1.730(10) . ?
C1O H1O1 0.9700 . ?
C1O H1O2 0.9700 . ?
C1O H1O3 0.9700 . ?
C2O H2O1 0.9700 . ?
C2O H2O2 0.9700 . ?
C2O H2O3 0.9700 . ?
O2W O5W 1.484(19) . ?

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 N3A 98.08(13) . . ?
O1 Mo1 S1 102.47(11) . . ?
N3A Mo1 S1 149.50(7) . . ?
O1 Mo1 S2 103.24(10) . . ?
N3A Mo1 S2 93.14(7) . . ?
S1 Mo1 S2 103.68(3) . . ?
O1 Mo1 S5A 102.15(10) . . ?
N3A Mo1 S5A 65.36(7) . . ?
S1 Mo1 S5A 88.26(3) . . ?
S2 Mo1 S5A 148.73(3) . . ?
O1 Mo1 O1E 176.27(12) . . ?
N3A Mo1 O1E 78.36(10) . . ?
S1 Mo1 O1E 81.26(7) . . ?
S2 Mo1 O1E 75.97(7) . . ?
S5A Mo1 O1E 77.51(7) . . ?
O1 Mo1 Mo2 102.92(9) . . ?
N3A Mo1 Mo2 142.51(8) . . ?
S1 Mo1 Mo2 52.51(3) . . ?
S2 Mo1 Mo2 52.08(2) . . ?
S5A Mo1 Mo2 137.05(2) . . ?
O1E Mo1 Mo2 79.53(7) . . ?
O2 Mo2 N3C 102.80(15) . . ?
O2 Mo2 S2 107.24(11) . . ?
N3C Mo2 S2 88.35(10) . . ?
O2 Mo2 S1 105.77(12) . . ?
N3C Mo2 S1 142.95(9) . . ?
S2 Mo2 S1 104.93(3) . . ?
O2 Mo2 S5C 112.22(12) . . ?
N3C Mo2 S5C 65.49(9) . . ?
S2 Mo2 S5C 136.27(4) . . ?
S1 Mo2 S5C 82.00(4) . . ?
O2 Mo2 Mo1 109.43(12) . . ?
N3C Mo2 Mo1 135.25(9) . . ?
S2 Mo2 Mo1 53.17(2) . . ?
S1 Mo2 Mo1 52.70(2) . . ?
S5C Mo2 Mo1 124.88(3) . . ?
O3 Mo3 N3B 98.56(13) . . ?
O3 Mo3 S3 103.08(10) . . ?
N3B Mo3 S3 149.27(9) . . ?
O3 Mo3 S4 101.52(10) . . ?
N3B Mo3 S4 93.32(8) . . ?
S3 Mo3 S4 103.32(3) . . ?
O3 Mo3 O1F 177.79(12) . . ?
N3B Mo3 O1F 79.24(11) . . ?
S3 Mo3 O1F 78.94(7) . . ?
S4 Mo3 O1F 78.78(7) . . ?
O3 Mo3 S5B 101.67(10) . . ?
N3B Mo3 S5B 65.56(8) . . ?
S3 Mo3 S5B 88.68(3) . . ?
S4 Mo3 S5B 150.63(3) . . ?
O1F Mo3 S5B 77.38(8) . . ?
O3 Mo3 Mo4 102.17(10) . . ?
N3B Mo3 Mo4 142.28(8) . . ?
S3 Mo3 Mo4 52.29(2) . . ?
S4 Mo3 Mo4 51.89(2) . . ?
O1F Mo3 Mo4 79.76(7) . . ?
S5B Mo3 Mo4 137.91(2) . . ?
O4 Mo4 N3D 102.48(14) . . ?
O4 Mo4 S4 107.97(10) . . ?
N3D Mo4 S4 87.34(8) . . ?
O4 Mo4 S3 104.91(11) . . ?
N3D Mo4 S3 144.55(9) . . ?
S4 Mo4 S3 104.91(3) . . ?
O4 Mo4 S5D 113.79(10) . . ?
N3D Mo4 S5D 65.37(8) . . ?
S4 Mo4 S5D 133.73(4) . . ?
S3 Mo4 S5D 83.09(3) . . ?
O4 Mo4 Mo3 109.51(10) . . ?
N3D Mo4 Mo3 134.91(8) . . ?
S4 Mo4 Mo3 53.26(2) . . ?
S3 Mo4 Mo3 52.53(2) . . ?
S5D Mo4 Mo3 124.22(3) . . ?
Mo2 S1 Mo1 74.79(3) . . ?
Mo2 S2 Mo1 74.76(3) . . ?
Mo4 S3 Mo3 75.17(3) . . ?
Mo4 S4 Mo3 74.85(3) . . ?
C2A S5A Mo1 80.63(10) . . ?
C2B S5B Mo3 80.17(13) . . ?
C2C S5C Mo2 81.31(14) . . ?
C2D S5D Mo4 80.93(12) . . ?
C2A N1A C12A 123.3(3) . . ?
C2A N1A H1A 118.4 . . ?
C12A N1A H1A 118.4 . . ?
N1A C2A N3A 125.6(3) . . ?
N1A C2A S5A 124.4(2) . . ?
N3A C2A S5A 110.0(2) . . ?
C2A N3A N4A 115.0(3) . . ?
C2A N3A Mo1 103.8(2) . . ?
N4A N3A Mo1 141.18(19) . . ?
C5A N4A N3A 115.3(3) . . ?
N4A C5A C6A 122.0(3) . . ?
N4A C5A H5A 119.0 . . ?
C6A C5A H5A 119.0 . . ?
C9A C6A C7A 119.1(3) . . ?
C9A C6A C5A 118.1(3) . . ?
C7A C6A C5A 122.7(3) . . ?
C6A C7A C8A 120.6(3) . . ?
C6A C7A H7A 119.7 . . ?
C8A C7A H7A 119.7 . . ?
C7B C8A C7A 118.7(4) . . ?
C7B C8A C10A 119.7(4) . . ?
C7A C8A C10A 121.6(4) . . ?
C6A C9A C6B 120.7(3) . . ?
C6A C9A H9A 119.6 . . ?
C6B C9A H9A 119.6 . . ?
C11A C10A C8A 115.9(5) . . ?
C11A C10A C11C 110.8(8) . . ?
C8A C10A C11C 108.7(6) . . ?
C11A C10A C11B 110.3(8) . . ?
C8A C10A C11B 108.9(7) . . ?
C11C C10A C11B 101.2(8) . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C13A C12A C17A 121.8(3) . . ?
C13A C12A N1A 117.4(3) . . ?
C17A C12A N1A 120.7(3) . . ?
C12A C13A C14A 120.0(4) . . ?
C12A C13A H13A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C15A C14A C13A 118.8(3) . . ?
C15A C14A H14A 120.6 . . ?
C13A C14A H14A 120.6 . . ?
C14A C15A C16A 122.3(3) . . ?
C14A C15A H15A 118.8 . . ?
C16A C15A H15A 118.8 . . ?
C15A C16A C17A 119.4(3) . . ?
C15A C16A C19A 120.3(3) . . ?
C17A C16A C19A 120.3(3) . . ?
C12A C17A C16A 117.6(3) . . ?
C12A C17A C18A 122.2(3) . . ?
C16A C17A C18A 120.1(3) . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C16A C19A H19A 109.5 . . ?
C16A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C16A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C2B N1B C12B 123.3(3) . . ?
C2B N1B H1B 118.3 . . ?
C12B N1B H1B 118.3 . . ?
N1B C2B N3B 124.2(3) . . ?
N1B C2B S5B 125.2(3) . . ?
N3B C2B S5B 110.6(3) . . ?
C2B N3B N4B 115.0(3) . . ?
C2B N3B Mo3 103.6(2) . . ?
N4B N3B Mo3 141.1(2) . . ?
C5B N4B N3B 115.5(3) . . ?
N4B C5B C6B 121.1(3) . . ?
N4B C5B H5B 119.4 . . ?
C6B C5B H5B 119.4 . . ?
C7B C6B C9A 119.5(3) . . ?
C7B C6B C5B 122.1(3) . . ?
C9A C6B C5B 118.3(3) . . ?
C6B C7B C8A 121.3(4) . . ?
C6B C7B H7B 119.3 . . ?
C8A C7B H7B 119.3 . . ?
C10A C11B H11D 109.5 . . ?
C10A C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10A C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C13B C12B C17B 123.0(4) . . ?
C13B C12B N1B 118.9(4) . . ?
C17B C12B N1B 118.1(4) . . ?
C12B C13B C14B 118.8(5) . . ?
C12B C13B H13B 120.6 . . ?
C14B C13B H13B 120.6 . . ?
C15B C14B C13B 117.5(6) . . ?
C15B C14B H14B 121.2 . . ?
C13B C14B H14B 121.2 . . ?
C16B C15B C14B 123.5(5) . . ?
C16B C15B H15B 118.2 . . ?
C14B C15B H15B 118.2 . . ?
C15B C16B C17B 119.2(5) . . ?
C15B C16B C19B 118.7(7) . . ?
C17B C16B C19B 122.1(7) . . ?
C16B C17B C12B 118.0(5) . . ?
C16B C17B C18B 120.0(5) . . ?
C12B C17B C18B 122.0(5) . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C16B C19B H19D 109.5 . . ?
C16B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C16B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
N1C C2C N3C 131.9(5) . . ?
N3C C2C N2C 120.1(5) . . ?
N1C C2C S5C 117.3(5) . . ?
N3C C2C S5C 109.7(3) . . ?
N2C C2C S5C 129.2(4) . . ?
C2C N3C N4C 116.2(4) . . ?
C2C N3C Mo2 103.5(3) . . ?
N4C N3C Mo2 140.0(2) . . ?
C5C N4C N3C 114.1(3) . . ?
N4C C5C C6C 121.3(3) . . ?
N4C C5C H5C 119.4 . . ?
C6C C5C H5C 119.4 . . ?
C9C C6C C7C 119.4(3) . . ?
C9C C6C C5C 117.3(3) . . ?
C7C C6C C5C 123.2(3) . . ?
C8C C7C C6C 121.4(3) . . ?
C8C C7C H7C 119.3 . . ?
C6C C7C H7C 119.3 . . ?
C7C C8C C7D 118.7(3) . . ?
C7C C8C C10C 123.8(4) . . ?
C7D C8C C10C 117.5(4) . . ?
C6C C9C C6D 119.8(3) . . ?
C6C C9C H9C 120.1 . . ?
C6D C9C H9C 120.1 . . ?
C11D C10C C11F 114.7(6) . . ?
C11D C10C C8C 113.1(5) . . ?
C11F C10C C8C 112.3(5) . . ?
C11D C10C C11E 105.7(6) . . ?
C11F C10C C11E 103.0(5) . . ?
C8C C10C C11E 107.0(4) . . ?
C10A C11C H11G 109.5 . . ?
C10A C11C H11H 109.5 . . ?
H11G C11C H11H 109.5 . . ?
C10A C11C H11I 109.5 . . ?
H11G C11C H11I 109.5 . . ?
H11H C11C H11I 109.5 . . ?
C13C C12C C17C 120.0 . . ?
C13C C12C N1C 118.6(4) . . ?
C17C C12C N1C 121.4(4) . . ?
C12C C13C C14C 120.0 . . ?
C12C C13C H13C 120.0 . . ?
C14C C13C H13C 120.0 . . ?
C15C C14C C13C 120.0 . . ?
C15C C14C H14C 120.0 . . ?
C13C C14C H14C 120.0 . . ?
C14C C15C C16C 120.0 . . ?
C14C C15C H15C 120.0 . . ?
C16C C15C H15C 120.0 . . ?
C17C C16C C15C 120.0 . . ?
C17C C16C C19C 120.3(7) . . ?
C15C C16C C19C 119.7(7) . . ?
C16C C17C C12C 120.0 . . ?
C16C C17C C18C 120.1(5) . . ?
C12C C17C C18C 119.9(5) . . ?
C17C C18C H18G 109.5 . . ?
C17C C18C H18H 109.5 . . ?
H18G C18C H18H 109.5 . . ?
C17C C18C H18I 109.5 . . ?
H18G C18C H18I 109.5 . . ?
H18H C18C H18I 109.5 . . ?
C16C C19C H19G 109.5 . . ?
C16C C19C H19H 109.5 . . ?
H19G C19C H19H 109.5 . . ?
C16C C19C H19I 109.5 . . ?
H19G C19C H19I 109.5 . . ?
H19H C19C H19I 109.5 . . ?
C2C N1C C12C 125.3(6) . . ?
C2C N1C H1C 117.3 . . ?
C12C N1C H1C 117.3 . . ?
C23C C22C C27C 120.0 . . ?
C23C C22C N2C 123.9(4) . . ?
C27C C22C N2C 116.1(4) . . ?
C24C C23C C22C 120.0 . . ?
C24C C23C C28C 121.7(7) . . ?
C22C C23C C28C 117.8(7) . . ?
C23C C24C C25C 120.0 . . ?
C23C C24C C29C 119.4(10) . . ?
C25C C24C C29C 120.5(10) . . ?
C26C C25C C24C 120.0 . . ?
C26C C25C H25C 120.0 . . ?
C24C C25C H25C 120.0 . . ?
C25C C26C C27C 120.0 . . ?
C25C C26C H26C 120.0 . . ?
C27C C26C H26C 120.0 . . ?
C26C C27C C22C 120.0 . . ?
C26C C27C H27C 120.0 . . ?
C22C C27C H27C 120.0 . . ?
C23C C28C H28A 109.5 . . ?
C23C C28C H28B 109.5 . . ?
H28A C28C H28B 109.5 . . ?
C23C C28C H28C 109.5 . . ?
H28A C28C H28C 109.5 . . ?
H28B C28C H28C 109.5 . . ?
C24C C29C H29A 109.5 . . ?
C24C C29C H29B 109.5 . . ?
H29A C29C H29B 109.5 . . ?
C24C C29C H29C 109.5 . . ?
H29A C29C H29C 109.5 . . ?
H29B C29C H29C 109.5 . . ?
C22C N2C C2C 119.3(6) . . ?
C22C N2C H2C 120.3 . . ?
C2C N2C H2C 120.3 . . ?
C2D N1D C12D 123.7(3) . . ?
C2D N1D H1D 118.2 . . ?
C12D N1D H1D 118.2 . . ?
N1D C2D N3D 125.2(3) . . ?
N1D C2D S5D 126.1(3) . . ?
N3D C2D S5D 108.7(3) . . ?
C2D N3D N4D 115.7(3) . . ?
C2D N3D Mo4 104.4(2) . . ?
N4D N3D Mo4 138.8(2) . . ?
C5D N4D N3D 114.3(3) . . ?
N4D C5D C6D 121.3(3) . . ?
N4D C5D H5D 119.3 . . ?
C6D C5D H5D 119.3 . . ?
C7D C6D C9C 119.8(3) . . ?
C7D C6D C5D 122.1(3) . . ?
C9C C6D C5D 118.1(3) . . ?
C8C C7D C6D 120.8(4) . . ?
C8C C7D H7D 119.6 . . ?
C6D C7D H7D 119.6 . . ?
C10C C11D H11J 109.5 . . ?
C10C C11D H11K 109.5 . . ?
H11J C11D H11K 109.5 . . ?
C10C C11D H11L 109.5 . . ?
H11J C11D H11L 109.5 . . ?
H11K C11D H11L 109.5 . . ?
C10C C11E H11M 109.5 . . ?
C10C C11E H11N 109.5 . . ?
H11M C11E H11N 109.5 . . ?
C10C C11E H11O 109.5 . . ?
H11M C11E H11O 109.5 . . ?
H11N C11E H11O 109.5 . . ?
C10C C11F H11P 109.5 . . ?
C10C C11F H11Q 109.5 . . ?
H11P C11F H11Q 109.5 . . ?
C10C C11F H11R 109.5 . . ?
H11P C11F H11R 109.5 . . ?
H11Q C11F H11R 109.5 . . ?
C17D C12D C13D 121.9(4) . . ?
C17D C12D N1D 119.6(4) . . ?
C13D C12D N1D 118.5(3) . . ?
C12D C13D C14D 119.2(4) . . ?
C12D C13D H13D 120.4 . . ?
C14D C13D H13D 120.4 . . ?
C15D C14D C13D 120.0(4) . . ?
C15D C14D H14D 120.0 . . ?
C13D C14D H14D 120.0 . . ?
C14D C15D C16D 121.0(4) . . ?
C14D C15D H15D 119.5 . . ?
C16D C15D H15D 119.5 . . ?
C15D C16D C17D 120.2(4) . . ?
C15D C16D C19D 119.2(5) . . ?
C17D C16D C19D 120.6(5) . . ?
C12D C17D C16D 117.7(4) . . ?
C12D C17D C18D 120.8(4) . . ?
C16D C17D C18D 121.5(4) . . ?
C17D C18D H18J 109.5 . . ?
C17D C18D H18K 109.5 . . ?
H18J C18D H18K 109.5 . . ?
C17D C18D H18L 109.5 . . ?
H18J C18D H18L 109.5 . . ?
H18K C18D H18L 109.5 . . ?
C16D C19D H19J 109.5 . . ?
C16D C19D H19K 109.5 . . ?
H19J C19D H19K 109.5 . . ?
C16D C19D H10L 109.5 . . ?
H19J C19D H10L 109.5 . . ?
H19K C19D H10L 109.5 . . ?
O1E S1E C1E 105.20(19) . . ?
O1E S1E C2E 103.7(2) . . ?
C1E S1E C2E 98.3(2) . . ?
S1E O1E Mo1 123.70(16) . . ?
S1E C1E H1E1 109.5 . . ?
S1E C1E H1E2 109.5 . . ?
H1E1 C1E H1E2 109.5 . . ?
S1E C1E H1E3 109.5 . . ?
H1E1 C1E H1E3 109.5 . . ?
H1E2 C1E H1E3 109.5 . . ?
S1E C2E H2E1 109.5 . . ?
S1E C2E H2E2 109.5 . . ?
H2E1 C2E H2E2 109.5 . . ?
S1E C2E H2E3 109.5 . . ?
H2E1 C2E H2E3 109.5 . . ?
H2E2 C2E H2E3 109.5 . . ?
O1F S1F C2F 105.7(2) . . ?
O1F S1F C1F 103.3(3) . . ?
C2F S1F C1F 97.1(3) . . ?
S1F O1F Mo3 122.38(15) . . ?
S1F C1F H1F1 109.5 . . ?
S1F C1F H1F2 109.5 . . ?
H1F1 C1F H1F2 109.5 . . ?
S1F C1F H1F3 109.5 . . ?
H1F1 C1F H1F3 109.5 . . ?
H1F2 C1F H1F3 109.5 . . ?
S1F C2F H2F1 109.5 . . ?
S1F C2F H2F2 109.5 . . ?
H2F1 C2F H2F2 109.5 . . ?
S1F C2F H2F3 109.5 . . ?
H2F1 C2F H2F3 109.5 . . ?
H2F2 C2F H2F3 109.5 . . ?
O1G S1G C2G 102.5(4) . . ?
O1G S1G C1G 107.1(3) . . ?
C2G S1G C1G 92.8(4) . . ?
S1G C1G H1G1 109.5 . . ?
S1G C1G H1G2 109.5 . . ?
H1G1 C1G H1G2 109.5 . . ?
S1G C1G H1G3 109.5 . . ?
H1G1 C1G H1G3 109.5 . . ?
H1G2 C1G H1G3 109.5 . . ?
S1G C2G H2G1 109.5 . . ?
S1G C2G H2G2 109.5 . . ?
H2G1 C2G H2G2 109.5 . . ?
S1G C2G H2G3 109.5 . . ?
H2G1 C2G H2G3 109.5 . . ?
H2G2 C2G H2G3 109.5 . . ?
O1H S1H C2H 107.7(3) . . ?
O1H S1H C1H 107.2(3) . . ?
C2H S1H C1H 95.8(3) . . ?
S1H C1H H1H1 109.5 . . ?
S1H C1H H1H2 109.5 . . ?
H1H1 C1H H1H2 109.5 . . ?
S1H C1H H1H3 109.5 . . ?
H1H1 C1H H1H3 109.5 . . ?
H1H2 C1H H1H3 109.5 . . ?
S1H C2H H2H1 109.5 . . ?
S1H C2H H2H2 109.5 . . ?
H2H1 C2H H2H2 109.5 . . ?
S1H C2H H2H3 109.5 . . ?
H2H1 C2H H2H3 109.5 . . ?
H2H2 C2H H2H3 109.5 . . ?
O1I S1I C2I 107.1(4) . . ?
O1I S1I C1I 107.0(3) . . ?
C2I S1I C1I 96.8(4) . . ?
S1I C1I H1I1 109.5 . . ?
S1I C1I H1I2 109.5 . . ?
H1I1 C1I H1I2 109.5 . . ?
S1I C1I H1I3 109.5 . . ?
H1I1 C1I H1I3 109.5 . . ?
H1I2 C1I H1I3 109.5 . . ?
S1I C2I H2I1 109.5 . . ?
S1I C2I H2I2 109.5 . . ?
H2I1 C2I H2I2 109.5 . . ?
S1I C2I H2I3 109.5 . . ?
H2I1 C2I H2I3 109.5 . . ?
H2I2 C2I H2I3 109.5 . . ?
O1J S1J C1J 117.3(6) . . ?
O1J S1J C2J 122.6(7) . . ?
C1J S1J C2J 117.6(9) . . ?
S1J C1J H1J1 109.5 . . ?
S1J C1J H1J2 109.5 . . ?
H1J1 C1J H1J2 109.5 . . ?
S1J C1J H1J3 109.5 . . ?
H1J1 C1J H1J3 109.5 . . ?
H1J2 C1J H1J3 109.5 . . ?
S1J C2J H2J1 109.5 . . ?
S1J C2J H2J2 109.5 . . ?
H2J1 C2J H2J2 109.5 . . ?
S1J C2J H2J3 109.5 . . ?
H2J1 C2J H2J3 109.5 . . ?
H2J2 C2J H2J3 109.5 . . ?
O1K S1K C1K 106.6(6) . . ?
O1K S1K C2K 106.0(5) . . ?
C1K S1K C2K 96.1(7) . . ?
S1K C1K H1K1 109.5 . . ?
S1K C1K H1K2 109.5 . . ?
H1K1 C1K H1K2 109.5 . . ?
S1K C1K H1K3 109.5 . . ?
H1K1 C1K H1K3 109.5 . . ?
H1K2 C1K H1K3 109.5 . . ?
S1K C2K H2K1 109.5 . . ?
S1K C2K H2K2 109.5 . . ?
H2K1 C2K H2K2 109.5 . . ?
S1K C2K H2K3 109.5 . . ?
H2K1 C2K H2K3 109.5 . . ?
H2K2 C2K H2K3 109.5 . . ?
O1L S1L C1L 104.4(5) . . ?
O1L S1L C2L 107.5(6) . . ?
C1L S1L C2L 92.1(6) . . ?
S1L C1L H1L1 109.5 . . ?
S1L C1L H1L2 109.5 . . ?
H1L1 C1L H1L2 109.5 . . ?
S1L C1L H1L3 109.5 . . ?
H1L1 C1L H1L3 109.5 . . ?
H1L2 C1L H1L3 109.5 . . ?
S1L C2L H2L1 109.5 . . ?
S1L C2L H2L2 109.5 . . ?
H2L1 C2L H2L2 109.5 . . ?
S1L C2L H2L3 109.5 . . ?
H2L1 C2L H2L3 109.5 . . ?
H2L2 C2L H2L3 109.5 . . ?
C2M S1M C1M 95.2(8) . . ?
C2M S1M O1M 86.3(6) . . ?
C1M S1M O1M 112.7(4) . . ?
S1M C1M H1M1 109.5 . . ?
S1M C1M H1M2 109.5 . . ?
H1M1 C1M H1M2 109.5 . . ?
S1M C1M H1M3 109.5 . . ?
H1M1 C1M H1M3 109.5 . . ?
H1M2 C1M H1M3 109.5 . . ?
S1M C2M H2M1 109.5 . . ?
S1M C2M H2M2 109.5 . . ?
H2M1 C2M H2M2 109.5 . . ?
S1M C2M H2M3 109.5 . . ?
H2M1 C2M H2M3 109.5 . . ?
H2M2 C2M H2M3 109.5 . . ?
O1N S1N C1N 106.6(6) . . ?
O1N S1N C2N 104.9(6) . . ?
C1N S1N C2N 98.1(7) . . ?
S1N C1N H1N1 109.5 . . ?
S1N C1N H1N2 109.5 . . ?
H1N1 C1N H1N2 109.5 . . ?
S1N C1N H1N3 109.5 . . ?
H1N1 C1N H1N3 109.5 . . ?
H1N2 C1N H1N3 109.5 . . ?
S1N C2N H2N1 109.5 . . ?
S1N C2N H2N2 109.5 . . ?
H2N1 C2N H2N2 109.5 . . ?
S1N C2N H2N3 109.5 . . ?
H2N1 C2N H2N3 109.5 . . ?
H2N2 C2N H2N3 109.5 . . ?
O1O S1O C2O 103.8(8) . . ?
O1O S1O C1O 110.0(7) . . ?
C2O S1O C1O 97.9(6) . . ?
S1O C1O H1O1 109.5 . . ?
S1O C1O H1O2 109.5 . . ?
H1O1 C1O H1O2 109.5 . . ?
S1O C1O H1O3 109.5 . . ?
H1O1 C1O H1O3 109.5 . . ?
H1O2 C1O H1O3 109.5 . . ?
S1O C2O H2O1 109.5 . . ?
S1O C2O H2O2 109.5 . . ?
H2O1 C2O H2O2 109.5 . . ?
S1O C2O H2O3 109.5 . . ?
H2O1 C2O H2O3 109.5 . . ?
H2O2 C2O H2O3 109.5 . . ?

_refine_diff_density_max         1.791
_refine_diff_density_min         -1.737
_refine_diff_density_rms         0.134

####################################################################### 
# 
# 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_DC136_b_a
_database_code_depnum_ccdc_archive 'CCDC 2191675'
loop_
_audit_author_name
_audit_author_address
'Jerome Marrot'
;Institut Lavoisier de Versailles
France
;
_audit_update_record             
;
2022-07-20 deposited with the CCDC.	2023-02-07 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            'C26 H36 Mo2 N8 O6 S4'
_chemical_formula_weight         876.75

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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   14.4020(4)
_cell_length_b                   18.8426(5)
_cell_length_c                   27.1560(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7369.4(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    210(2)
_cell_measurement_reflns_used    9602
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      30.04

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_F_000             3552
_exptl_transmission_factor_min   0.6898
_exptl_transmission_factor_max   0.7460
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.955
_shelx_estimated_absorpt_T_min   0.763
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS (Sheldrick, V2016/2)'
_exptl_absorpt_special_details   
'Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,J. Appl. Cryst. 48 (2015) 3-10'
_diffrn_ambient_temperature      210(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            486382
_diffrn_reflns_av_unetI/netI     0.0078
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.288
_diffrn_reflns_theta_max         30.089
_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             10801
_reflns_number_gt                10137
_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 APEX3'
_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    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0167P)²+5.3722P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10801
_refine_ls_number_parameters     419
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0215
_refine_ls_wR_factor_ref         0.0526
_refine_ls_wR_factor_gt          0.0509
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_restrained_S_all      1.144
_refine_ls_shift/su_max          0.002
_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 0.21260(2) 0.57974(2) 0.39105(2) 0.01938(3) Uani 1 1 d . . . . .
Mo2 Mo 0.32799(2) 0.47971(2) 0.34192(2) 0.02164(3) Uani 1 1 d . . . . .
S1 S 0.36519(2) 0.59423(2) 0.36685(2) 0.02508(7) Uani 1 1 d . . . . .
S2 S 0.16769(2) 0.48269(2) 0.34459(2) 0.02681(7) Uani 1 1 d . . . . .
S3A S 0.07139(3) 0.63062(2) 0.35508(2) 0.03079(8) Uani 1 1 d . . . . .
S3B S 0.29904(3) 0.41782(3) 0.26408(2) 0.03716(9) Uani 1 1 d . . . . .
O1 O 0.20559(7) 0.55479(6) 0.45023(4) 0.0292(2) Uani 1 1 d . . . . .
O2 O 0.36370(9) 0.42227(6) 0.38526(4) 0.0327(2) Uani 1 1 d . . . . .
N1A N 0.10356(10) 0.77228(7) 0.35792(6) 0.0364(3) Uani 1 1 d . . . . .
H1A H 0.136669 0.808783 0.366668 0.044 Uiso 1 1 calc R U . . .
H1B H 0.053975 0.778223 0.340094 0.044 Uiso 1 1 calc R U . . .
C2A C 0.12825(10) 0.70868(7) 0.37152(5) 0.0241(3) Uani 1 1 d . . . . .
N3A N 0.20211(8) 0.69229(6) 0.39866(4) 0.0228(2) Uani 1 1 d . . . . .
N4A N 0.25587(8) 0.74937(6) 0.41392(4) 0.0234(2) Uani 1 1 d . . . . .
C5A C 0.32529(9) 0.73268(7) 0.44099(5) 0.0223(2) Uani 1 1 d . . . . .
H5A H 0.335400 0.684800 0.449100 0.027 Uiso 1 1 calc R U . . .
C6A C 0.38893(10) 0.78663(8) 0.45945(5) 0.0241(3) Uani 1 1 d . . . . .
C7A C 0.37476(12) 0.85871(8) 0.45064(7) 0.0340(3) Uani 1 1 d . . . . .
H7A H 0.321113 0.873553 0.433832 0.041 Uiso 1 1 calc R U . . .
C8A C 0.43846(14) 0.90852(9) 0.46628(9) 0.0499(5) Uani 1 1 d . . . . .
H8A H 0.428452 0.956972 0.459966 0.060 Uiso 1 1 calc R U . . .
C9A C 0.51715(15) 0.88676(10) 0.49130(9) 0.0529(6) Uani 1 1 d . . . . .
H9A H 0.560557 0.920759 0.501880 0.063 Uiso 1 1 calc R U . . .
C10A C 0.53288(13) 0.81562(10) 0.50098(7) 0.0407(4) Uani 1 1 d . . . . .
H10A H 0.586223 0.801444 0.518328 0.049 Uiso 1 1 calc R U . . .
C11A C 0.46922(10) 0.76538(8) 0.48486(6) 0.0281(3) Uani 1 1 d . . . . .
O12A O 0.47900(8) 0.69405(6) 0.49212(5) 0.0371(3) Uani 1 1 d . . . . .
C13A C 0.57102(11) 0.66603(9) 0.49772(7) 0.0361(4) Uani 1 1 d . . . . .
H13A H 0.594934 0.676390 0.530734 0.043 Uiso 1 1 calc R U . . .
H13B H 0.612969 0.687197 0.473396 0.043 Uiso 1 1 calc R U . . .
C14A C 0.56412(12) 0.58682(9) 0.48992(7) 0.0352(3) Uani 1 1 d . . . . .
H14A H 0.533757 0.577825 0.458236 0.042 Uiso 1 1 calc R U . . .
H14B H 0.524816 0.566511 0.515794 0.042 Uiso 1 1 calc R U . . .
N1B N 0.44452(11) 0.45649(10) 0.20724(6) 0.0448(4) Uani 1 1 d . . . . .
H1C H 0.497342 0.478004 0.202905 0.054 Uiso 1 1 calc R U . . .
H1D H 0.417449 0.435468 0.182590 0.054 Uiso 1 1 calc R U . . .
C2B C 0.40592(11) 0.45576(9) 0.25067(6) 0.0317(3) Uani 1 1 d . . . . .
N3B N 0.44024(9) 0.48587(7) 0.29120(5) 0.0295(3) Uani 1 1 d . . . . .
N4B N 0.52410(9) 0.52095(8) 0.28399(5) 0.0320(3) Uani 1 1 d . . . . .
C5B C 0.56806(10) 0.53892(9) 0.32294(6) 0.0296(3) Uani 1 1 d . . . . .
H5B H 0.542978 0.528454 0.354059 0.036 Uiso 1 1 calc R U . . .
C6B C 0.65707(10) 0.57565(9) 0.31928(6) 0.0315(3) Uani 1 1 d . . . . .
C7B C 0.68960(13) 0.60147(12) 0.27444(7) 0.0425(4) Uani 1 1 d . . . . .
H7B H 0.653852 0.594994 0.245833 0.051 Uiso 1 1 calc R U . . .
C8B C 0.77401(15) 0.63659(14) 0.27142(8) 0.0557(6) Uani 1 1 d . . . . .
H8B H 0.795129 0.654148 0.241016 0.067 Uiso 1 1 calc R U . . .
C9B C 0.82675(14) 0.64558(14) 0.31334(9) 0.0576(6) Uani 1 1 d . . . . .
H9B H 0.883926 0.669450 0.311254 0.069 Uiso 1 1 calc R U . . .
C10B C 0.79698(13) 0.62011(13) 0.35829(8) 0.0505(5) Uani 1 1 d . . . . .
H10B H 0.834019 0.626084 0.386493 0.061 Uiso 1 1 calc R U . . .
C11B C 0.71171(11) 0.58549(10) 0.36165(7) 0.0364(4) Uani 1 1 d . . . . .
O12B O 0.67555(9) 0.55847(9) 0.40403(5) 0.0448(3) Uani 1 1 d . . . . .
C13B C 0.72283(13) 0.57151(12) 0.44959(7) 0.0427(4) Uani 1 1 d . . . . .
H13C H 0.738297 0.621964 0.452642 0.051 Uiso 1 1 calc R U . . .
H13D H 0.780457 0.543931 0.451085 0.051 Uiso 1 1 calc R U . . .
C14B C 0.65782(13) 0.54929(10) 0.49047(7) 0.0401(4) Uani 1 1 d . . . . .
H14D H 0.688091 0.558542 0.522144 0.048 Uiso 1 1 calc R U . . .
H14C H 0.647306 0.498025 0.488069 0.048 Uiso 1 1 calc R U . . .
C1C C 0.2347(2) 0.3387(2) 0.05870(11) 0.0958(12) Uani 1 1 d . . . . .
H1C1 H 0.204277 0.363671 0.031970 0.144 Uiso 1 1 calc R U . . .
H2C1 H 0.223411 0.288139 0.055479 0.144 Uiso 1 1 calc R U . . .
H3C1 H 0.300986 0.347665 0.057435 0.144 Uiso 1 1 calc R U . . .
C2C C 0.1002(2) 0.3539(2) 0.11339(12) 0.1021(13) Uani 1 1 d . . . . .
H1C2 H 0.086484 0.363497 0.147723 0.153 Uiso 1 1 calc R U . . .
H2C2 H 0.082576 0.305539 0.105523 0.153 Uiso 1 1 calc R U . . .
H3C2 H 0.065627 0.386527 0.092726 0.153 Uiso 1 1 calc R U . . .
N3C N 0.19851(13) 0.36309(11) 0.10476(6) 0.0519(4) Uani 1 1 d . . . . .
C4C C 0.25338(18) 0.39578(16) 0.13587(9) 0.0631(7) Uani 1 1 d . . . . .
H4C H 0.226084 0.414249 0.164585 0.076 Uiso 1 1 calc R U . . .
O5C O 0.33643(13) 0.40428(13) 0.13082(7) 0.0848(7) Uani 1 1 d . . . . .
C1D C 0.8977(2) 0.79356(15) 0.18841(10) 0.0728(8) Uani 1 1 d . . . . .
H1D1 H 0.872209 0.812059 0.218889 0.109 Uiso 1 1 calc R U . . .
H2D1 H 0.860634 0.753562 0.177450 0.109 Uiso 1 1 calc R U . . .
H3D1 H 0.896666 0.830385 0.163460 0.109 Uiso 1 1 calc R U . . .
C2D C 1.0454(2) 0.75081(17) 0.15254(11) 0.0811(9) Uani 1 1 d . . . . .
H1D2 H 1.107592 0.736908 0.162352 0.122 Uiso 1 1 calc R U . . .
H2D2 H 1.048985 0.790932 0.130241 0.122 Uiso 1 1 calc R U . . .
H3D2 H 1.015239 0.711368 0.136096 0.122 Uiso 1 1 calc R U . . .
N3D N 0.99155(14) 0.77087(9) 0.19645(7) 0.0541(5) Uani 1 1 d . . . . .
C4D C 1.02750(17) 0.76820(13) 0.24050(9) 0.0557(6) Uani 1 1 d . . . . .
H4D H 1.089197 0.752537 0.243583 0.067 Uiso 1 1 calc R U . . .
O5D O 0.98460(12) 0.78533(9) 0.27922(6) 0.0594(4) 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 1.6773(11) . ?
Mo1 N3A 2.1361(12) . ?
Mo1 S1 2.3100(4) . ?
Mo1 S2 2.3140(4) . ?
Mo1 S3A 2.4514(4) . ?
Mo1 Mo2 2.84509(17) . ?
Mo2 O2 1.6796(11) . ?
Mo2 N3B 2.1269(13) . ?
Mo2 S2 2.3105(4) . ?
Mo2 S1 2.3241(4) . ?
Mo2 S3B 2.4499(4) . ?
S3A C2A 1.7417(15) . ?
S3B C2B 1.7358(16) . ?
N1A C2A 1.3034(19) . ?
N1A H1A 0.8700 . ?
N1A H1B 0.8700 . ?
C2A N3A 1.3304(17) . ?
N3A N4A 1.3886(16) . ?
N4A C5A 1.2801(17) . ?
C5A C6A 1.4577(19) . ?
C5A H5A 0.9400 . ?
C6A C7A 1.394(2) . ?
C6A C11A 1.4050(19) . ?
C7A C8A 1.379(2) . ?
C7A H7A 0.9400 . ?
C8A C9A 1.384(3) . ?
C8A H8A 0.9400 . ?
C9A C10A 1.385(3) . ?
C9A H9A 0.9400 . ?
C10A C11A 1.389(2) . ?
C10A H10A 0.9400 . ?
C11A O12A 1.3657(19) . ?
O12A C13A 1.4347(19) . ?
C13A C14A 1.511(2) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C14A C14B 1.524(2) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
N1B C2B 1.304(2) . ?
N1B H1C 0.8700 . ?
N1B H1D 0.8700 . ?
C2B N3B 1.3332(19) . ?
N3B N4B 1.3907(17) . ?
N4B C5B 1.278(2) . ?
C5B C6B 1.460(2) . ?
C5B H5B 0.9400 . ?
C6B C7B 1.392(2) . ?
C6B C11B 1.406(2) . ?
C7B C8B 1.387(3) . ?
C7B H7B 0.9400 . ?
C8B C9B 1.379(3) . ?
C8B H8B 0.9400 . ?
C9B C10B 1.380(3) . ?
C9B H9B 0.9400 . ?
C10B C11B 1.394(2) . ?
C10B H10B 0.9400 . ?
C11B O12B 1.362(2) . ?
O12B C13B 1.433(2) . ?
C13B C14B 1.511(3) . ?
C13B H13C 0.9800 . ?
C13B H13D 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14C 0.9800 . ?
C1C N3C 1.431(3) . ?
C1C H1C1 0.9700 . ?
C1C H2C1 0.9700 . ?
C1C H3C1 0.9700 . ?
C2C N3C 1.445(3) . ?
C2C H1C2 0.9700 . ?
C2C H2C2 0.9700 . ?
C2C H3C2 0.9700 . ?
N3C C4C 1.311(3) . ?
C4C O5C 1.215(3) . ?
C4C H4C 0.9400 . ?
C1D N3D 1.435(3) . ?
C1D H1D1 0.9700 . ?
C1D H2D1 0.9700 . ?
C1D H3D1 0.9700 . ?
C2D N3D 1.472(4) . ?
C2D H1D2 0.9700 . ?
C2D H2D2 0.9700 . ?
C2D H3D2 0.9700 . ?
N3D C4D 1.304(3) . ?
C4D O5D 1.262(3) . ?
C4D H4D 0.9400 . ?

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 N3A 100.44(5) . . ?
O1 Mo1 S1 111.28(4) . . ?
N3A Mo1 S1 88.71(3) . . ?
O1 Mo1 S2 106.50(4) . . ?
N3A Mo1 S2 144.84(3) . . ?
S1 Mo1 S2 101.781(13) . . ?
O1 Mo1 S3A 116.20(4) . . ?
N3A Mo1 S3A 65.90(3) . . ?
S1 Mo1 S3A 129.026(15) . . ?
S2 Mo1 S3A 81.946(13) . . ?
O1 Mo1 Mo2 107.38(4) . . ?
N3A Mo1 Mo2 138.11(3) . . ?
S1 Mo1 Mo2 52.348(9) . . ?
S2 Mo1 Mo2 51.977(10) . . ?
S3A Mo1 Mo2 123.833(11) . . ?
O2 Mo2 N3B 104.84(6) . . ?
O2 Mo2 S2 107.43(4) . . ?
N3B Mo2 S2 141.12(4) . . ?
O2 Mo2 S1 108.88(4) . . ?
N3B Mo2 S1 87.87(4) . . ?
S2 Mo2 S1 101.460(13) . . ?
O2 Mo2 S3B 110.48(4) . . ?
N3B Mo2 S3B 66.21(4) . . ?
S2 Mo2 S3B 82.448(14) . . ?
S1 Mo2 S3B 137.105(16) . . ?
O2 Mo2 Mo1 106.09(4) . . ?
N3B Mo2 Mo1 135.36(4) . . ?
S2 Mo2 Mo1 52.087(10) . . ?
S1 Mo2 Mo1 51.901(9) . . ?
S3B Mo2 Mo1 128.359(12) . . ?
Mo1 S1 Mo2 75.750(11) . . ?
Mo2 S2 Mo1 75.937(11) . . ?
C2A S3A Mo1 80.68(5) . . ?
C2B S3B Mo2 80.44(5) . . ?
C2A N1A H1A 120.0 . . ?
C2A N1A H1B 120.0 . . ?
H1A N1A H1B 120.0 . . ?
N1A C2A N3A 126.05(13) . . ?
N1A C2A S3A 125.13(11) . . ?
N3A C2A S3A 108.78(10) . . ?
C2A N3A N4A 115.55(11) . . ?
C2A N3A Mo1 103.50(9) . . ?
N4A N3A Mo1 139.33(9) . . ?
C5A N4A N3A 114.62(12) . . ?
N4A C5A C6A 121.14(13) . . ?
N4A C5A H5A 119.4 . . ?
C6A C5A H5A 119.4 . . ?
C7A C6A C11A 118.84(13) . . ?
C7A C6A C5A 121.90(13) . . ?
C11A C6A C5A 119.19(13) . . ?
C8A C7A C6A 120.85(15) . . ?
C8A C7A H7A 119.6 . . ?
C6A C7A H7A 119.6 . . ?
C7A C8A C9A 119.62(17) . . ?
C7A C8A H8A 120.2 . . ?
C9A C8A H8A 120.2 . . ?
C8A C9A C10A 120.93(16) . . ?
C8A C9A H9A 119.5 . . ?
C10A C9A H9A 119.5 . . ?
C9A C10A C11A 119.49(15) . . ?
C9A C10A H10A 120.3 . . ?
C11A C10A H10A 120.3 . . ?
O12A C11A C10A 123.87(14) . . ?
O12A C11A C6A 115.86(13) . . ?
C10A C11A C6A 120.26(14) . . ?
C11A O12A C13A 118.21(13) . . ?
O12A C13A C14A 106.73(13) . . ?
O12A C13A H13A 110.4 . . ?
C14A C13A H13A 110.4 . . ?
O12A C13A H13B 110.4 . . ?
C14A C13A H13B 110.4 . . ?
H13A C13A H13B 108.6 . . ?
C13A C14A C14B 113.50(15) . . ?
C13A C14A H14A 108.9 . . ?
C14B C14A H14A 108.9 . . ?
C13A C14A H14B 108.9 . . ?
C14B C14A H14B 108.9 . . ?
H14A C14A H14B 107.7 . . ?
C2B N1B H1C 120.0 . . ?
C2B N1B H1D 120.0 . . ?
H1C N1B H1D 120.0 . . ?
N1B C2B N3B 125.74(15) . . ?
N1B C2B S3B 124.90(13) . . ?
N3B C2B S3B 109.32(12) . . ?
C2B N3B N4B 114.08(13) . . ?
C2B N3B Mo2 103.27(10) . . ?
N4B N3B Mo2 141.00(10) . . ?
C5B N4B N3B 116.07(13) . . ?
N4B C5B C6B 120.27(14) . . ?
N4B C5B H5B 119.9 . . ?
C6B C5B H5B 119.9 . . ?
C7B C6B C11B 118.76(15) . . ?
C7B C6B C5B 121.36(15) . . ?
C11B C6B C5B 119.88(15) . . ?
C8B C7B C6B 120.90(18) . . ?
C8B C7B H7B 119.6 . . ?
C6B C7B H7B 119.6 . . ?
C9B C8B C7B 119.5(2) . . ?
C9B C8B H8B 120.2 . . ?
C7B C8B H8B 120.2 . . ?
C8B C9B C10B 121.10(18) . . ?
C8B C9B H9B 119.5 . . ?
C10B C9B H9B 119.5 . . ?
C9B C10B C11B 119.63(18) . . ?
C9B C10B H10B 120.2 . . ?
C11B C10B H10B 120.2 . . ?
O12B C11B C10B 124.55(16) . . ?
O12B C11B C6B 115.35(14) . . ?
C10B C11B C6B 120.09(17) . . ?
C11B O12B C13B 118.92(14) . . ?
O12B C13B C14B 106.99(15) . . ?
O12B C13B H13C 110.3 . . ?
C14B C13B H13C 110.3 . . ?
O12B C13B H13D 110.3 . . ?
C14B C13B H13D 110.3 . . ?
H13C C13B H13D 108.6 . . ?
C13B C14B C14A 114.40(15) . . ?
C13B C14B H14D 108.7 . . ?
C14A C14B H14D 108.7 . . ?
C13B C14B H14C 108.7 . . ?
C14A C14B H14C 108.7 . . ?
H14D C14B H14C 107.6 . . ?
N3C C1C H1C1 109.5 . . ?
N3C C1C H2C1 109.5 . . ?
H1C1 C1C H2C1 109.5 . . ?
N3C C1C H3C1 109.5 . . ?
H1C1 C1C H3C1 109.5 . . ?
H2C1 C1C H3C1 109.5 . . ?
N3C C2C H1C2 109.5 . . ?
N3C C2C H2C2 109.5 . . ?
H1C2 C2C H2C2 109.5 . . ?
N3C C2C H3C2 109.5 . . ?
H1C2 C2C H3C2 109.5 . . ?
H2C2 C2C H3C2 109.5 . . ?
C4C N3C C1C 119.7(2) . . ?
C4C N3C C2C 122.8(2) . . ?
C1C N3C C2C 117.4(2) . . ?
O5C C4C N3C 125.7(2) . . ?
O5C C4C H4C 117.2 . . ?
N3C C4C H4C 117.2 . . ?
N3D C1D H1D1 109.5 . . ?
N3D C1D H2D1 109.5 . . ?
H1D1 C1D H2D1 109.5 . . ?
N3D C1D H3D1 109.5 . . ?
H1D1 C1D H3D1 109.5 . . ?
H2D1 C1D H3D1 109.5 . . ?
N3D C2D H1D2 109.5 . . ?
N3D C2D H2D2 109.5 . . ?
H1D2 C2D H2D2 109.5 . . ?
N3D C2D H3D2 109.5 . . ?
H1D2 C2D H3D2 109.5 . . ?
H2D2 C2D H3D2 109.5 . . ?
C4D N3D C1D 121.7(2) . . ?
C4D N3D C2D 121.6(2) . . ?
C1D N3D C2D 116.7(2) . . ?
O5D C4D N3D 124.1(2) . . ?
O5D C4D H4D 118.0 . . ?
N3D C4D H4D 118.0 . . ?

_refine_diff_density_max         0.480
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.064

