# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_amdfe3c
_database_code_depnum_ccdc_archive 'CCDC 1446570'
_audit_update_record             
;
2017-06-02 deposited with the CCDC.
2018-06-21 downloaded from the CCDC.
;

_audit_creation_date             2017-05-12T17:02:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C72 H59 F24 Fe N2 S4'
_chemical_formula_sum            'C72 H59 F24 Fe N2 S4'
_chemical_formula_weight         1592.3

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.3861(8)
_cell_length_b                   17.6799(4)
_cell_length_c                   23.8394(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.500(4)
_cell_angle_gamma                90
_cell_volume                     7748.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    10185
_cell_measurement_theta_min      3.4186
_cell_measurement_theta_max      29.4449

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       trapezoid
_exptl_crystal_colour            'dark black'
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.38
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_F_000             3244
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-17 19 3 0.1552
24 -3 -23 0.1515
14 -19 -17 0.1483
21 13 -19 0.1442
-19 -17 3 0.1182
7 2 28 0.183
-7 -22 14 0.2447
-25 3 22 0.2631
-7 1 -28 0.2934


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.4
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_T_max  0.909
_shelx_estimated_absorpt_T_min   0.801
_shelx_estimated_absorpt_T_max   0.863

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4685
_diffrn_orient_matrix_ub_11      -0.0285163
_diffrn_orient_matrix_ub_12      -0.0220347
_diffrn_orient_matrix_ub_13      0.0042761
_diffrn_orient_matrix_ub_21      0.0248025
_diffrn_orient_matrix_ub_22      -0.0300902
_diffrn_orient_matrix_ub_23      0.011121
_diffrn_orient_matrix_ub_31      0.0078919
_diffrn_orient_matrix_ub_32      0.0147105
_diffrn_orient_matrix_ub_33      0.0290102
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_number            31366
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.439
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_Friedel_coverage         0
_reflns_number_total             14644
_reflns_number_gt                10673
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    
;
      'SHELXT (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. A71, 3--8.
;
_computing_structure_refinement  
;
      'SHELXL-2014 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. C71, 3--8.
;
_computing_molecular_graphics    
;
          'Ortep-3 for Windows (Farrugia, 1997)'
      L. J. Farrugia, J. Appl. Crystallogr., 1997, 30, 565.
;
_computing_publication_material  
;	
        'WinGX publication routines (Farrugia, 1999)'				 
	L. J. Farrugia, J. Appl. Crystallogr., 1999, 32, 837-838.
;


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
F2 and F2A are disordered over two sites with occupancies 0.54:0.46. 
F4 F5 F6 and F4A F5A F6A are disordered over two sites with 
occupancies 0.51:0.49. F10 F11 F12 and F10A F11A F12A are 
disordered over two sites with occupancies 0.68:0.32. F16 F17 F18 and 
F16A F17A F18A are disordered over two sites with occupancies 0.59:0.41.

The anisotropic ellipsoids of the atoms disordered  were 
elongated the EADP constraint commands in the SHELXL2014 
software were used.
;



_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0702P)²+17.4014P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         14644
_refine_ls_number_parameters     925
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1676
_refine_ls_wR_factor_gt          0.1477
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.02
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.415
_refine_diff_density_min         -1.101
_refine_diff_density_rms         0.078

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.2717(2) 1.10690(19) 0.69234(14) 0.0255(7) Uani 1 1 d . . . . .
H1A H 0.223536 1.120301 0.695679 0.031 Uiso 1 1 calc R U . . .
H1B H 0.287611 1.149498 0.672462 0.031 Uiso 1 1 calc R U . . .
C2 C 0.32475(19) 1.09835(19) 0.75347(14) 0.0237(7) Uani 1 1 d . . . . .
C3 C 0.3003(2) 1.0934(2) 0.80196(15) 0.0268(8) Uani 1 1 d . . . . .
H3 H 0.249534 1.094005 0.796101 0.032 Uiso 1 1 calc R U . . .
C4 C 0.3489(2) 1.08770(19) 0.85936(15) 0.0264(8) Uani 1 1 d . . . . .
C5 C 0.42250(19) 1.08816(19) 0.86625(14) 0.0253(7) Uani 1 1 d . . . . .
H5 H 0.45623 1.084594 0.905023 0.03 Uiso 1 1 calc R U . . .
C6 C 0.44913(19) 1.09367(19) 0.81839(14) 0.0242(7) Uani 1 1 d . . . . .
C7 C 0.39957(19) 1.09753(18) 0.76070(14) 0.0218(7) Uani 1 1 d . . . . .
C8 C 0.3207(2) 1.0827(2) 0.91151(16) 0.0355(9) Uani 1 1 d . . . . .
H8A H 0.361755 1.077103 0.948018 0.053 Uiso 1 1 calc R U . . .
H8B H 0.28843 1.03885 0.906644 0.053 Uiso 1 1 calc R U . . .
H8C H 0.293747 1.128874 0.913688 0.053 Uiso 1 1 calc R U . . .
C9 C 0.5289(2) 1.1000(2) 0.83075(14) 0.0255(7) Uani 1 1 d . . . . .
C10 C 0.5760(2) 1.0512(2) 0.87145(15) 0.0295(8) Uani 1 1 d . . . . .
H10 H 0.556736 1.011576 0.888916 0.035 Uiso 1 1 calc R U . . .
C11 C 0.6506(2) 1.0604(2) 0.88639(15) 0.0308(8) Uani 1 1 d . . . . .
C12 C 0.6799(2) 1.1171(2) 0.86103(17) 0.0354(9) Uani 1 1 d . . . . .
H12 H 0.731147 1.122725 0.871163 0.043 Uiso 1 1 calc R U . . .
C13 C 0.6335(2) 1.1655(2) 0.82061(16) 0.0336(9) Uani 1 1 d . . . . .
C14 C 0.5588(2) 1.1570(2) 0.80548(15) 0.0300(8) Uani 1 1 d . . . . .
H14 H 0.527683 1.190496 0.777554 0.036 Uiso 1 1 calc R U . . .
C15 C 0.7006(2) 1.0095(3) 0.93131(19) 0.0437(10) Uani 1 1 d . . . . .
C16 C 0.6644(3) 1.2275(3) 0.79452(19) 0.0465(11) Uani 1 1 d . . . . .
C17 C 0.2095(2) 1.0575(2) 0.59499(14) 0.0263(8) Uani 1 1 d . . . . .
H17A H 0.205107 1.013382 0.568526 0.032 Uiso 1 1 calc R U . . .
H17B H 0.229923 1.099701 0.577969 0.032 Uiso 1 1 calc R U . . .
C18 C 0.1324(2) 1.0802(2) 0.59409(16) 0.0327(8) Uani 1 1 d . . . . .
H18 H 0.126257 1.065003 0.632606 0.039 Uiso 1 1 calc R U . . .
C19 C 0.0756(2) 1.0383(2) 0.54434(18) 0.0430(10) Uani 1 1 d . . . . .
H19A H 0.081139 1.052289 0.506205 0.065 Uiso 1 1 calc R U . . .
H19B H 0.026794 1.052058 0.544623 0.065 Uiso 1 1 calc R U . . .
H19C H 0.082633 0.98362 0.550313 0.065 Uiso 1 1 calc R U . . .
C20 C 0.1189(2) 1.1653(2) 0.58603(19) 0.0432(10) Uani 1 1 d . . . . .
H20A H 0.156515 1.192606 0.616669 0.065 Uiso 1 1 calc R U . . .
H20B H 0.070982 1.177366 0.589328 0.065 Uiso 1 1 calc R U . . .
H20C H 0.120477 1.180508 0.546926 0.065 Uiso 1 1 calc R U . . .
C21 C 0.22965(18) 0.87369(19) 0.60384(14) 0.0225(7) Uani 1 1 d . . . . .
C22 C 0.20279(19) 0.90840(18) 0.64599(14) 0.0233(7) Uani 1 1 d . . . . .
C23 C 0.1394(2) 0.88065(19) 0.65430(16) 0.0287(8) Uani 1 1 d . . . . .
H23 H 0.121958 0.904272 0.682971 0.034 Uiso 1 1 calc R U . . .
C24 C 0.1009(2) 0.8203(2) 0.62266(18) 0.0337(9) Uani 1 1 d . . . . .
C25 C 0.1265(2) 0.7880(2) 0.57992(17) 0.0320(8) Uani 1 1 d . . . . .
H25 H 0.100297 0.747148 0.556918 0.038 Uiso 1 1 calc R U . . .
C26 C 0.18930(19) 0.81351(18) 0.56987(15) 0.0250(7) Uani 1 1 d . . . . .
C27 C 0.23898(19) 0.97389(19) 0.68467(14) 0.0230(7) Uani 1 1 d . . . . .
H27A H 0.204691 0.994187 0.704089 0.028 Uiso 1 1 calc R U . . .
H27B H 0.281933 0.954407 0.71621 0.028 Uiso 1 1 calc R U . . .
C28 C 0.0340(3) 0.7900(3) 0.6344(3) 0.0585(14) Uani 1 1 d . . . . .
H28A H 0.046279 0.742993 0.657218 0.088 Uiso 1 1 calc R U . . .
H28B H -0.003894 0.779913 0.596737 0.088 Uiso 1 1 calc R U . . .
H28C H 0.016316 0.827381 0.656945 0.088 Uiso 1 1 calc R U . . .
C29 C 0.21005(19) 0.77799(19) 0.52092(16) 0.0260(7) Uani 1 1 d . . . . .
C30 C 0.1614(2) 0.7801(2) 0.46397(17) 0.0353(9) Uani 1 1 d . . . . .
H30 H 0.116069 0.805269 0.456757 0.042 Uiso 1 1 calc R U . . .
C31 C 0.1779(2) 0.7461(2) 0.41738(17) 0.0391(9) Uani 1 1 d . . . . .
C32 C 0.2437(2) 0.7084(2) 0.42706(17) 0.0376(9) Uani 1 1 d . . . . .
H32 H 0.255359 0.685525 0.395142 0.045 Uiso 1 1 calc R U . . .
C33 C 0.2916(2) 0.7047(2) 0.48387(17) 0.0307(8) Uani 1 1 d . . . . .
C34 C 0.2753(2) 0.73965(19) 0.53062(16) 0.0274(8) Uani 1 1 d . . . . .
H34 H 0.309179 0.737175 0.569407 0.033 Uiso 1 1 calc R U . . .
C35 C 0.1247(3) 0.7463(3) 0.3559(2) 0.0572(13) Uani 1 1 d . . . . .
C36 C 0.3603(2) 0.6608(2) 0.49652(18) 0.0375(9) Uani 1 1 d . . . . .
C37 C 0.5415(2) 0.9107(2) 0.58705(16) 0.0369(10) Uani 1 1 d . . . . .
H37A H 0.562846 0.962114 0.594338 0.044 Uiso 1 1 calc R U . . .
H37B H 0.578464 0.876806 0.579865 0.044 Uiso 1 1 calc R U . . .
C38 C 0.4763(2) 0.9128(2) 0.53215(16) 0.0368(10) Uani 1 1 d . . . . .
C39 C 0.4192(2) 0.9651(2) 0.52534(15) 0.0337(9) Uani 1 1 d . . . . .
C40 C 0.3603(2) 0.9640(2) 0.47262(16) 0.0388(10) Uani 1 1 d . . . . .
C41 C 0.3619(3) 0.9118(2) 0.42826(17) 0.0452(12) Uani 1 1 d . . . . .
H41 H 0.322379 0.911507 0.392415 0.054 Uiso 1 1 calc R U . . .
C42 C 0.4176(3) 0.8614(2) 0.43419(17) 0.0442(11) Uani 1 1 d . . . . .
C43 C 0.4748(3) 0.8622(2) 0.48702(17) 0.0409(10) Uani 1 1 d . . . . .
H43 H 0.513831 0.827522 0.492476 0.049 Uiso 1 1 calc R U . . .
C44 C 0.4191(3) 0.8087(3) 0.38481(19) 0.0595(14) Uani 1 1 d . . . . .
H44A H 0.455527 0.826268 0.367159 0.089 Uiso 1 1 calc R U . . .
H44B H 0.371118 0.807929 0.354559 0.089 Uiso 1 1 calc R U . . .
H44C H 0.431698 0.757551 0.400654 0.089 Uiso 1 1 calc R U . . .
C45 C 0.2963(3) 1.0147(2) 0.45964(16) 0.0417(11) Uani 1 1 d . . . . .
C46 C 0.2276(3) 0.9860(3) 0.43010(17) 0.0484(12) Uani 1 1 d . . . . .
H46 H 0.222137 0.933679 0.42078 0.058 Uiso 1 1 calc R U . . .
C47 C 0.1665(3) 1.0326(3) 0.4139(2) 0.0581(14) Uani 1 1 d . . . . .
C48 C 0.1724(3) 1.1086(3) 0.4284(2) 0.0614(14) Uani 1 1 d . . . . .
H48 H 0.130657 1.140246 0.417504 0.074 Uiso 1 1 calc R U . . .
C49 C 0.2399(3) 1.1376(3) 0.45889(18) 0.0546(13) Uani 1 1 d . . . . .
C50 C 0.3012(3) 1.0919(3) 0.47377(17) 0.0457(11) Uani 1 1 d . . . . .
H50 H 0.347368 1.11338 0.493917 0.055 Uiso 1 1 calc R U . . .
C51 C 0.0953(3) 0.9987(4) 0.3796(3) 0.0741(18) Uani 1 1 d . . . . .
C52 C 0.2495(4) 1.2177(3) 0.4772(2) 0.0689(17) Uani 1 1 d . . . . .
C53 C 0.5945(2) 0.8662(2) 0.69124(17) 0.0339(9) Uani 1 1 d . . . . .
H53A H 0.616682 0.820382 0.680337 0.041 Uiso 1 1 calc R U . . .
H53B H 0.581656 0.85425 0.727257 0.041 Uiso 1 1 calc R U . . .
C54 C 0.6508(2) 0.9293(2) 0.70571(18) 0.0372(9) Uani 1 1 d . . . . .
H54 H 0.667761 0.937419 0.67069 0.045 Uiso 1 1 calc R U . . .
C55 C 0.6202(2) 1.0037(2) 0.72007(18) 0.0388(9) Uani 1 1 d . . . . .
H55A H 0.580555 1.020724 0.685466 0.058 Uiso 1 1 calc R U . . .
H55B H 0.658787 1.041957 0.730525 0.058 Uiso 1 1 calc R U . . .
H55C H 0.601737 0.996145 0.75344 0.058 Uiso 1 1 calc R U . . .
C56 C 0.7157(2) 0.9035(3) 0.7579(2) 0.0547(12) Uani 1 1 d . . . . .
H56A H 0.701325 0.901191 0.793743 0.082 Uiso 1 1 calc R U . . .
H56B H 0.755789 0.93958 0.763845 0.082 Uiso 1 1 calc R U . . .
H56C H 0.73151 0.853337 0.749522 0.082 Uiso 1 1 calc R U . . .
C57 C 0.4749(2) 0.8179(2) 0.62700(16) 0.0284(8) Uani 1 1 d . . . . .
H57A H 0.498009 0.77794 0.610013 0.034 Uiso 1 1 calc R U . . .
H57B H 0.430256 0.833967 0.595502 0.034 Uiso 1 1 calc R U . . .
C58 C 0.45202(19) 0.7827(2) 0.67611(15) 0.0249(7) Uani 1 1 d . . . . .
C59 C 0.4491(2) 0.7043(2) 0.67568(16) 0.0305(8) Uani 1 1 d . . . . .
H59 H 0.467628 0.677544 0.64899 0.037 Uiso 1 1 calc R U . . .
C60 C 0.4203(2) 0.6633(2) 0.71234(18) 0.0335(9) Uani 1 1 d . . . . .
C61 C 0.3938(2) 0.7043(2) 0.75089(16) 0.0297(8) Uani 1 1 d . . . . .
H61 H 0.373259 0.677774 0.776436 0.036 Uiso 1 1 calc R U . . .
C62 C 0.39625(19) 0.78283(19) 0.75326(14) 0.0242(7) Uani 1 1 d . . . . .
C63 C 0.42553(18) 0.82401(19) 0.71571(14) 0.0230(7) Uani 1 1 d . . . . .
C64 C 0.4190(3) 0.5777(2) 0.7115(2) 0.0498(12) Uani 1 1 d . . . . .
H64A H 0.399135 0.559112 0.741923 0.075 Uiso 1 1 calc R U . . .
H64B H 0.468547 0.558418 0.719327 0.075 Uiso 1 1 calc R U . . .
H64C H 0.388364 0.560065 0.672534 0.075 Uiso 1 1 calc R U . . .
C65 C 0.36985(19) 0.81947(19) 0.79902(15) 0.0248(7) Uani 1 1 d . . . . .
C66 C 0.4195(2) 0.8438(2) 0.85195(15) 0.0285(8) Uani 1 1 d . . . . .
H66 H 0.470008 0.843924 0.856677 0.034 Uiso 1 1 calc R U . . .
C67 C 0.3953(2) 0.8680(2) 0.89800(16) 0.0322(9) Uani 1 1 d . . . . .
C68 C 0.3219(2) 0.8706(2) 0.89156(17) 0.0349(9) Uani 1 1 d . . . . .
H68 H 0.305744 0.88729 0.923143 0.042 Uiso 1 1 calc R U . . .
C69 C 0.2726(2) 0.8484(2) 0.83849(17) 0.0323(9) Uani 1 1 d . . . . .
C70 C 0.2960(2) 0.8220(2) 0.79241(16) 0.0282(8) Uani 1 1 d . . . . .
H70 H 0.261424 0.805695 0.756461 0.034 Uiso 1 1 calc R U . . .
C71 C 0.4495(3) 0.8860(2) 0.95630(17) 0.0408(10) Uani 1 1 d . . . . .
C72 C 0.1935(2) 0.8529(3) 0.83045(18) 0.0418(10) Uani 1 1 d . . . . .
F1 F 0.16313(15) 0.91523(17) 0.80163(14) 0.0650(5) Uani 1 1 d . . . . .
F2 F 0.1813(3) 0.8691(6) 0.8827(3) 0.0650(5) Uani 0.528(12) 1 d . U P A 1
F2A F 0.1744(4) 0.8334(7) 0.8766(4) 0.0650(5) Uani 0.472(12) 1 d . U P A 2
F3 F 0.15513(15) 0.79725(17) 0.79621(14) 0.0650(5) Uani 1 1 d . . . . .
F4 F 0.5185(4) 0.9001(4) 0.9537(3) 0.0587(7) Uani 0.527(8) 1 d . U P B 1
F5 F 0.4587(4) 0.8307(4) 0.9962(3) 0.0587(7) Uani 0.527(8) 1 d . U P B 1
F6 F 0.4339(4) 0.9483(4) 0.9824(3) 0.0587(7) Uani 0.527(8) 1 d . U P B 1
F4A F 0.5010(4) 0.9318(5) 0.9512(3) 0.0587(7) Uani 0.473(8) 1 d . U P B 2
F5A F 0.4798(5) 0.8234(5) 0.9844(3) 0.0587(7) Uani 0.473(8) 1 d . U P B 2
F6A F 0.4189(4) 0.9224(5) 0.9926(3) 0.0587(7) Uani 0.473(8) 1 d . U P B 2
F7 F 0.75362(16) 0.98189(19) 0.91337(14) 0.0721(9) Uani 1 1 d . . . . .
F8 F 0.66772(15) 0.94988(17) 0.94568(12) 0.0611(7) Uani 1 1 d . . . . .
F9 F 0.73240(18) 1.04548(19) 0.98239(12) 0.0767(10) Uani 1 1 d . . . . .
F10 F 0.6145(3) 1.2687(3) 0.7517(2) 0.0705(8) Uani 0.698(4) 1 d . U P C 1
F11 F 0.7067(3) 1.2024(3) 0.7619(2) 0.0705(8) Uani 0.698(4) 1 d . U P C 1
F12 F 0.7044(3) 1.2764(3) 0.8315(2) 0.0705(8) Uani 0.698(4) 1 d . U P C 1
F10A F 0.6680(7) 1.2127(7) 0.7465(5) 0.0705(8) Uani 0.302(4) 1 d . U P C 2
F11A F 0.7395(7) 1.2397(7) 0.8310(5) 0.0705(8) Uani 0.302(4) 1 d . U P C 2
F12A F 0.6462(7) 1.2937(6) 0.8127(5) 0.0705(8) Uani 0.302(4) 1 d . U P C 2
F13 F 0.2749(2) 1.22578(16) 0.53605(13) 0.0936(13) Uani 1 1 d . . . . .
F14 F 0.1873(2) 1.25769(18) 0.45938(16) 0.0887(11) Uani 1 1 d . . . . .
F15 F 0.2958(2) 1.25468(18) 0.45576(16) 0.0902(11) Uani 1 1 d . . . . .
F16 F 0.0408(4) 1.0402(5) 0.3670(3) 0.0843(10) Uani 0.607(6) 1 d . U P D 1
F17 F 0.0793(5) 0.9393(6) 0.4123(3) 0.0843(10) Uani 0.607(6) 1 d . U P D 1
F18 F 0.0988(3) 0.9609(4) 0.3297(3) 0.0843(10) Uani 0.607(6) 1 d . U P D 1
F16A F 0.0354(7) 1.0470(8) 0.3910(5) 0.0843(10) Uani 0.393(6) 1 d . U P D 2
F17A F 0.0769(8) 0.9357(11) 0.3933(5) 0.0843(10) Uani 0.393(6) 1 d . U P D 2
F18A F 0.0797(5) 1.0107(6) 0.3233(4) 0.0843(10) Uani 0.393(6) 1 d . U P D 2
F19 F 0.06404(18) 0.7841(2) 0.35177(13) 0.0800(10) Uani 1 1 d . . . . .
F20 F 0.10076(18) 0.67628(19) 0.33783(13) 0.0744(9) Uani 1 1 d . . . . .
F21 F 0.1529(2) 0.7713(3) 0.31669(14) 0.1067(14) Uani 1 1 d . . . . .
F22 F 0.36216(15) 0.60245(15) 0.53227(13) 0.0573(7) Uani 1 1 d . . . . .
F23 F 0.41917(13) 0.70246(14) 0.52374(12) 0.0498(6) Uani 1 1 d . . . . .
F24 F 0.37112(14) 0.63285(16) 0.44812(11) 0.0553(7) Uani 1 1 d . . . . .
Fe1 Fe 0.36389(3) 0.99847(3) 0.64589(2) 0.02180(13) Uani 1 1 d . . . . .
N1 N 0.26322(16) 1.03791(15) 0.65419(12) 0.0226(6) Uani 1 1 d . . . . .
S1 S 0.42720(5) 1.09788(5) 0.69699(4) 0.0249(2) Uani 1 1 d . . . . .
S2 S 0.30557(5) 0.90699(5) 0.58541(4) 0.02388(19) Uani 1 1 d . . . . .
S3 S 0.43501(5) 0.92386(5) 0.72483(4) 0.02263(19) Uani 1 1 d . . . . .
S4 S 0.42795(6) 1.03057(6) 0.58386(4) 0.0338(2) Uani 1 1 d . . . . .
N2 N 0.52585(17) 0.88442(17) 0.64191(13) 0.0286(7) Uani 1 1 d D . . . .
H2 H 0.504(2) 0.9225(17) 0.6545(17) 0.034 Uiso 1 1 d D U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 N1 1.499(4) . ?
C1 C2 1.501(5) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C2 C3 1.384(5) . ?
C2 C7 1.405(5) . ?
C3 C4 1.397(5) . ?
C3 H3 0.95 . ?
C4 C5 1.383(5) . ?
C4 C8 1.511(5) . ?
C5 C6 1.397(5) . ?
C5 H5 0.95 . ?
C6 C7 1.407(5) . ?
C6 C9 1.483(5) . ?
C7 S1 1.763(3) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 C14 1.392(5) . ?
C9 C10 1.399(5) . ?
C10 C11 1.385(5) . ?
C10 H10 0.95 . ?
C11 C12 1.382(6) . ?
C11 C15 1.497(6) . ?
C12 C13 1.386(6) . ?
C12 H12 0.95 . ?
C13 C14 1.385(5) . ?
C13 C16 1.478(6) . ?
C14 H14 0.95 . ?
C15 F7 1.325(5) . ?
C15 F8 1.331(5) . ?
C15 F9 1.339(5) . ?
C16 F10A 1.197(13) . ?
C16 F12 1.301(6) . ?
C16 F12A 1.333(13) . ?
C16 F11 1.371(7) . ?
C16 F10 1.372(7) . ?
C16 F11A 1.455(12) . ?
C17 N1 1.505(4) . ?
C17 C18 1.540(5) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 C20 1.528(5) . ?
C18 C19 1.530(5) . ?
C18 H18 1 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 C22 1.410(5) . ?
C21 C26 1.413(5) . ?
C21 S2 1.765(3) . ?
C22 C23 1.395(5) . ?
C22 C27 1.508(5) . ?
C23 C24 1.381(5) . ?
C23 H23 0.95 . ?
C24 C25 1.391(5) . ?
C24 C28 1.509(5) . ?
C25 C26 1.389(5) . ?
C25 H25 0.95 . ?
C26 C29 1.489(5) . ?
C27 N1 1.499(4) . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 C30 1.387(5) . ?
C29 C34 1.389(5) . ?
C30 C31 1.387(6) . ?
C30 H30 0.95 . ?
C31 C32 1.393(6) . ?
C31 C35 1.501(6) . ?
C32 C33 1.379(5) . ?
C32 H32 0.95 . ?
C33 C34 1.395(5) . ?
C33 C36 1.488(6) . ?
C34 H34 0.95 . ?
C35 F21 1.301(6) . ?
C35 F19 1.328(6) . ?
C35 F20 1.345(6) . ?
C36 F24 1.332(4) . ?
C36 F22 1.332(5) . ?
C36 F23 1.340(4) . ?
C37 C38 1.505(6) . ?
C37 N2 1.507(4) . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C38 C43 1.393(5) . ?
C38 C39 1.412(6) . ?
C39 C40 1.404(6) . ?
C39 S4 1.778(4) . ?
C40 C41 1.412(6) . ?
C40 C45 1.481(7) . ?
C41 C42 1.371(7) . ?
C41 H41 0.95 . ?
C42 C43 1.389(6) . ?
C42 C44 1.510(6) . ?
C43 H43 0.95 . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 C46 1.391(6) . ?
C45 C50 1.403(6) . ?
C46 C47 1.393(7) . ?
C46 H46 0.95 . ?
C47 C48 1.382(7) . ?
C47 C51 1.488(8) . ?
C48 C49 1.379(7) . ?
C48 H48 0.95 . ?
C49 C50 1.385(7) . ?
C49 C52 1.477(7) . ?
C50 H50 0.95 . ?
C51 F16 1.242(10) . ?
C51 F17A 1.244(19) . ?
C51 F18A 1.296(11) . ?
C51 F18 1.384(9) . ?
C51 F17 1.401(13) . ?
C51 F16A 1.534(15) . ?
C52 F15 1.336(7) . ?
C52 F13 1.339(6) . ?
C52 F14 1.344(7) . ?
C53 N2 1.505(5) . ?
C53 C54 1.521(5) . ?
C53 H53A 0.99 . ?
C53 H53B 0.99 . ?
C54 C55 1.525(6) . ?
C54 C56 1.531(6) . ?
C54 H54 1 . ?
C55 H55A 0.98 . ?
C55 H55B 0.98 . ?
C55 H55C 0.98 . ?
C56 H56A 0.98 . ?
C56 H56B 0.98 . ?
C56 H56C 0.98 . ?
C57 N2 1.504(4) . ?
C57 C58 1.511(5) . ?
C57 H57A 0.99 . ?
C57 H57B 0.99 . ?
C58 C59 1.389(5) . ?
C58 C63 1.412(5) . ?
C59 C60 1.381(5) . ?
C59 H59 0.95 . ?
C60 C61 1.391(5) . ?
C60 C64 1.514(5) . ?
C61 C62 1.389(5) . ?
C61 H61 0.95 . ?
C62 C63 1.406(5) . ?
C62 C65 1.492(5) . ?
C63 S3 1.781(3) . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?
C65 C66 1.390(5) . ?
C65 C70 1.390(5) . ?
C66 C67 1.391(5) . ?
C66 H66 0.95 . ?
C67 C68 1.382(6) . ?
C67 C71 1.487(6) . ?
C68 C69 1.378(6) . ?
C68 H68 0.95 . ?
C69 C70 1.395(5) . ?
C69 C72 1.487(6) . ?
C70 H70 0.95 . ?
C71 F4A 1.320(9) . ?
C71 F5A 1.329(9) . ?
C71 F5 1.336(8) . ?
C71 F6 1.346(8) . ?
C71 F6A 1.356(9) . ?
C71 F4 1.380(8) . ?
C72 F2A 1.312(9) . ?
C72 F1 1.332(5) . ?
C72 F3 1.343(6) . ?
C72 F2 1.370(8) . ?
Fe1 N1 2.140(3) . ?
Fe1 S2 2.2222(9) . ?
Fe1 S1 2.2651(9) . ?
Fe1 S4 2.2839(10) . ?
Fe1 S3 2.3528(10) . ?
N2 H2 0.896(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
N1 C1 C2 114.6(3) . . ?
N1 C1 H1A 108.6 . . ?
C2 C1 H1A 108.6 . . ?
N1 C1 H1B 108.6 . . ?
C2 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
C3 C2 C7 120.7(3) . . ?
C3 C2 C1 120.4(3) . . ?
C7 C2 C1 118.9(3) . . ?
C2 C3 C4 121.3(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 117.7(3) . . ?
C5 C4 C8 122.1(3) . . ?
C3 C4 C8 120.2(3) . . ?
C4 C5 C6 122.5(3) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C7 119.1(3) . . ?
C5 C6 C9 118.4(3) . . ?
C7 C6 C9 122.4(3) . . ?
C2 C7 C6 118.6(3) . . ?
C2 C7 S1 118.6(2) . . ?
C6 C7 S1 122.8(3) . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C9 C10 118.4(3) . . ?
C14 C9 C6 121.3(3) . . ?
C10 C9 C6 120.1(3) . . ?
C11 C10 C9 120.3(4) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 120.9(4) . . ?
C12 C11 C15 119.1(4) . . ?
C10 C11 C15 120.0(4) . . ?
C11 C12 C13 119.1(4) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C14 C13 C12 120.6(4) . . ?
C14 C13 C16 120.0(4) . . ?
C12 C13 C16 119.4(4) . . ?
C13 C14 C9 120.7(4) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?
F7 C15 F8 106.0(4) . . ?
F7 C15 F9 106.8(4) . . ?
F8 C15 F9 105.2(4) . . ?
F7 C15 C11 112.5(4) . . ?
F8 C15 C11 113.9(3) . . ?
F9 C15 C11 111.8(4) . . ?
F10A C16 F12A 127.2(9) . . ?
F12 C16 F11 105.4(4) . . ?
F12 C16 F10 106.3(5) . . ?
F11 C16 F10 99.0(4) . . ?
F10A C16 F11A 104.6(8) . . ?
F12A C16 F11A 89.6(7) . . ?
F10A C16 C13 113.2(6) . . ?
F12 C16 C13 116.1(4) . . ?
F12A C16 C13 109.3(5) . . ?
F11 C16 C13 113.2(4) . . ?
F10 C16 C13 115.0(4) . . ?
F11A C16 C13 108.7(5) . . ?
N1 C17 C18 116.9(3) . . ?
N1 C17 H17A 108.1 . . ?
C18 C17 H17A 108.1 . . ?
N1 C17 H17B 108.1 . . ?
C18 C17 H17B 108.1 . . ?
H17A C17 H17B 107.3 . . ?
C20 C18 C19 109.1(3) . . ?
C20 C18 C17 112.7(3) . . ?
C19 C18 C17 109.9(3) . . ?
C20 C18 H18 108.4 . . ?
C19 C18 H18 108.4 . . ?
C17 C18 H18 108.4 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 118.3(3) . . ?
C22 C21 S2 123.9(3) . . ?
C26 C21 S2 117.5(3) . . ?
C23 C22 C21 119.3(3) . . ?
C23 C22 C27 116.3(3) . . ?
C21 C22 C27 124.4(3) . . ?
C24 C23 C22 122.8(3) . . ?
C24 C23 H23 118.6 . . ?
C22 C23 H23 118.6 . . ?
C23 C24 C25 117.5(3) . . ?
C23 C24 C28 121.4(4) . . ?
C25 C24 C28 121.2(4) . . ?
C26 C25 C24 121.9(3) . . ?
C26 C25 H25 119 . . ?
C24 C25 H25 119 . . ?
C25 C26 C21 120.1(3) . . ?
C25 C26 C29 117.9(3) . . ?
C21 C26 C29 121.9(3) . . ?
N1 C27 C22 116.1(3) . . ?
N1 C27 H27A 108.3 . . ?
C22 C27 H27A 108.3 . . ?
N1 C27 H27B 108.3 . . ?
C22 C27 H27B 108.3 . . ?
H27A C27 H27B 107.4 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 118.5(3) . . ?
C30 C29 C26 119.1(3) . . ?
C34 C29 C26 122.3(3) . . ?
C29 C30 C31 120.9(4) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C30 C31 C32 120.5(4) . . ?
C30 C31 C35 121.3(4) . . ?
C32 C31 C35 118.2(4) . . ?
C33 C32 C31 118.7(4) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C32 C33 C34 120.8(4) . . ?
C32 C33 C36 120.2(3) . . ?
C34 C33 C36 118.9(3) . . ?
C29 C34 C33 120.5(3) . . ?
C29 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
F21 C35 F19 109.9(5) . . ?
F21 C35 F20 105.3(4) . . ?
F19 C35 F20 103.4(4) . . ?
F21 C35 C31 112.8(4) . . ?
F19 C35 C31 113.1(4) . . ?
F20 C35 C31 111.8(4) . . ?
F24 C36 F22 106.7(3) . . ?
F24 C36 F23 106.3(3) . . ?
F22 C36 F23 105.7(3) . . ?
F24 C36 C33 113.3(3) . . ?
F22 C36 C33 112.0(3) . . ?
F23 C36 C33 112.5(3) . . ?
C38 C37 N2 114.6(3) . . ?
C38 C37 H37A 108.6 . . ?
N2 C37 H37A 108.6 . . ?
C38 C37 H37B 108.6 . . ?
N2 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
C43 C38 C39 120.6(4) . . ?
C43 C38 C37 117.5(4) . . ?
C39 C38 C37 121.9(3) . . ?
C40 C39 C38 118.6(3) . . ?
C40 C39 S4 124.0(3) . . ?
C38 C39 S4 117.4(3) . . ?
C39 C40 C41 118.3(4) . . ?
C39 C40 C45 124.6(4) . . ?
C41 C40 C45 117.1(4) . . ?
C42 C41 C40 123.5(4) . . ?
C42 C41 H41 118.3 . . ?
C40 C41 H41 118.3 . . ?
C41 C42 C43 117.6(4) . . ?
C41 C42 C44 122.0(4) . . ?
C43 C42 C44 120.4(5) . . ?
C42 C43 C38 121.4(5) . . ?
C42 C43 H43 119.3 . . ?
C38 C43 H43 119.3 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C50 117.2(5) . . ?
C46 C45 C40 119.3(4) . . ?
C50 C45 C40 123.4(4) . . ?
C45 C46 C47 121.3(5) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 H46 119.4 . . ?
C48 C47 C46 120.6(5) . . ?
C48 C47 C51 121.2(5) . . ?
C46 C47 C51 118.2(5) . . ?
C49 C48 C47 118.9(5) . . ?
C49 C48 H48 120.6 . . ?
C47 C48 H48 120.6 . . ?
C48 C49 C50 120.8(5) . . ?
C48 C49 C52 121.4(5) . . ?
C50 C49 C52 117.8(5) . . ?
C49 C50 C45 121.2(4) . . ?
C49 C50 H50 119.4 . . ?
C45 C50 H50 119.4 . . ?
F17A C51 F18A 115.2(7) . . ?
F16 C51 F18 110.4(5) . . ?
F16 C51 F17 104.7(8) . . ?
F18 C51 F17 101.3(6) . . ?
F16 C51 C47 117.7(6) . . ?
F17A C51 C47 120.6(7) . . ?
F18A C51 C47 112.0(7) . . ?
F18 C51 C47 112.2(6) . . ?
F17 C51 C47 109.0(5) . . ?
F17A C51 F16A 98.9(11) . . ?
F18A C51 F16A 98.8(7) . . ?
C47 C51 F16A 107.5(6) . . ?
F15 C52 F13 106.3(5) . . ?
F15 C52 F14 105.4(4) . . ?
F13 C52 F14 105.7(5) . . ?
F15 C52 C49 113.1(5) . . ?
F13 C52 C49 112.4(4) . . ?
F14 C52 C49 113.3(5) . . ?
N2 C53 C54 114.4(3) . . ?
N2 C53 H53A 108.7 . . ?
C54 C53 H53A 108.7 . . ?
N2 C53 H53B 108.7 . . ?
C54 C53 H53B 108.7 . . ?
H53A C53 H53B 107.6 . . ?
C53 C54 C55 112.4(3) . . ?
C53 C54 C56 108.1(4) . . ?
C55 C54 C56 110.6(3) . . ?
C53 C54 H54 108.5 . . ?
C55 C54 H54 108.5 . . ?
C56 C54 H54 108.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N2 C57 C58 118.1(3) . . ?
N2 C57 H57A 107.8 . . ?
C58 C57 H57A 107.8 . . ?
N2 C57 H57B 107.8 . . ?
C58 C57 H57B 107.8 . . ?
H57A C57 H57B 107.1 . . ?
C59 C58 C63 119.9(3) . . ?
C59 C58 C57 115.3(3) . . ?
C63 C58 C57 124.3(3) . . ?
C60 C59 C58 122.9(3) . . ?
C60 C59 H59 118.6 . . ?
C58 C59 H59 118.6 . . ?
C59 C60 C61 117.0(3) . . ?
C59 C60 C64 121.6(4) . . ?
C61 C60 C64 121.5(4) . . ?
C62 C61 C60 122.1(3) . . ?
C62 C61 H61 118.9 . . ?
C60 C61 H61 118.9 . . ?
C61 C62 C63 120.5(3) . . ?
C61 C62 C65 116.6(3) . . ?
C63 C62 C65 122.8(3) . . ?
C62 C63 C58 117.6(3) . . ?
C62 C63 S3 118.9(3) . . ?
C58 C63 S3 123.2(3) . . ?
C60 C64 H64A 109.5 . . ?
C60 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C60 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 C70 118.9(3) . . ?
C66 C65 C62 119.9(3) . . ?
C70 C65 C62 120.7(3) . . ?
C65 C66 C67 120.1(4) . . ?
C65 C66 H66 119.9 . . ?
C67 C66 H66 119.9 . . ?
C68 C67 C66 121.0(4) . . ?
C68 C67 C71 119.7(3) . . ?
C66 C67 C71 119.2(4) . . ?
C69 C68 C67 118.8(3) . . ?
C69 C68 H68 120.6 . . ?
C67 C68 H68 120.6 . . ?
C68 C69 C70 120.9(4) . . ?
C68 C69 C72 119.3(4) . . ?
C70 C69 C72 119.8(4) . . ?
C65 C70 C69 120.1(3) . . ?
C65 C70 H70 119.9 . . ?
C69 C70 H70 119.9 . . ?
F4A C71 F5A 109.4(6) . . ?
F5 C71 F6 105.6(4) . . ?
F4A C71 F6A 105.3(5) . . ?
F5A C71 F6A 106.6(5) . . ?
F5 C71 F4 104.6(5) . . ?
F6 C71 F4 103.6(4) . . ?
F4A C71 C67 112.1(4) . . ?
F5A C71 C67 111.1(4) . . ?
F5 C71 C67 113.8(4) . . ?
F6 C71 C67 114.2(4) . . ?
F6A C71 C67 112.0(5) . . ?
F4 C71 C67 113.9(4) . . ?
F2A C72 F1 117.0(5) . . ?
F2A C72 F3 93.9(6) . . ?
F1 C72 F3 102.9(3) . . ?
F1 C72 F2 96.9(5) . . ?
F3 C72 F2 118.9(5) . . ?
F2A C72 C69 115.5(4) . . ?
F1 C72 C69 112.3(4) . . ?
F3 C72 C69 112.9(3) . . ?
F2 C72 C69 111.3(4) . . ?
N1 Fe1 S2 90.35(8) . . ?
N1 Fe1 S1 92.97(8) . . ?
S2 Fe1 S1 172.30(4) . . ?
N1 Fe1 S4 132.70(8) . . ?
S2 Fe1 S4 91.72(3) . . ?
S1 Fe1 S4 80.93(3) . . ?
N1 Fe1 S3 115.40(8) . . ?
S2 Fe1 S3 99.16(4) . . ?
S1 Fe1 S3 85.69(3) . . ?
S4 Fe1 S3 110.86(4) . . ?
C27 N1 C1 108.1(3) . . ?
C27 N1 C17 113.5(3) . . ?
C1 N1 C17 106.9(3) . . ?
C27 N1 Fe1 103.6(2) . . ?
C1 N1 Fe1 113.2(2) . . ?
C17 N1 Fe1 111.6(2) . . ?
C7 S1 Fe1 101.52(11) . . ?
C21 S2 Fe1 111.96(12) . . ?
C63 S3 Fe1 116.52(11) . . ?
C39 S4 Fe1 114.21(12) . . ?
C57 N2 C53 111.7(3) . . ?
C57 N2 C37 109.6(3) . . ?
C53 N2 C37 111.9(3) . . ?
C57 N2 H2 109(3) . . ?
C53 N2 H2 107(3) . . ?
C37 N2 H2 108(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -108.2(4) . . . . ?
N1 C1 C2 C7 73.6(4) . . . . ?
C7 C2 C3 C4 0.1(5) . . . . ?
C1 C2 C3 C4 -178.1(3) . . . . ?
C2 C3 C4 C5 0.9(5) . . . . ?
C2 C3 C4 C8 179.8(3) . . . . ?
C3 C4 C5 C6 -0.4(5) . . . . ?
C8 C4 C5 C6 -179.2(3) . . . . ?
C4 C5 C6 C7 -1.2(5) . . . . ?
C4 C5 C6 C9 175.1(3) . . . . ?
C3 C2 C7 C6 -1.7(5) . . . . ?
C1 C2 C7 C6 176.6(3) . . . . ?
C3 C2 C7 S1 176.0(3) . . . . ?
C1 C2 C7 S1 -5.7(4) . . . . ?
C5 C6 C7 C2 2.2(5) . . . . ?
C9 C6 C7 C2 -173.9(3) . . . . ?
C5 C6 C7 S1 -175.4(3) . . . . ?
C9 C6 C7 S1 8.5(5) . . . . ?
C5 C6 C9 C14 -128.7(4) . . . . ?
C7 C6 C9 C14 47.5(5) . . . . ?
C5 C6 C9 C10 47.1(5) . . . . ?
C7 C6 C9 C10 -136.7(3) . . . . ?
C14 C9 C10 C11 0.7(5) . . . . ?
C6 C9 C10 C11 -175.3(3) . . . . ?
C9 C10 C11 C12 -0.8(5) . . . . ?
C9 C10 C11 C15 178.2(3) . . . . ?
C10 C11 C12 C13 0.7(5) . . . . ?
C15 C11 C12 C13 -178.3(3) . . . . ?
C11 C12 C13 C14 -0.4(5) . . . . ?
C11 C12 C13 C16 178.3(3) . . . . ?
C12 C13 C14 C9 0.3(5) . . . . ?
C16 C13 C14 C9 -178.4(3) . . . . ?
C10 C9 C14 C13 -0.4(5) . . . . ?
C6 C9 C14 C13 175.4(3) . . . . ?
C12 C11 C15 F7 -48.9(5) . . . . ?
C10 C11 C15 F7 132.0(4) . . . . ?
C12 C11 C15 F8 -169.7(3) . . . . ?
C10 C11 C15 F8 11.3(5) . . . . ?
C12 C11 C15 F9 71.2(5) . . . . ?
C10 C11 C15 F9 -107.8(4) . . . . ?
C14 C13 C16 F10A -83.1(9) . . . . ?
C12 C13 C16 F10A 98.2(9) . . . . ?
C14 C13 C16 F12 119.0(5) . . . . ?
C12 C13 C16 F12 -59.8(6) . . . . ?
C14 C13 C16 F12A 64.8(7) . . . . ?
C12 C13 C16 F12A -114.0(7) . . . . ?
C14 C13 C16 F11 -118.9(5) . . . . ?
C12 C13 C16 F11 62.3(5) . . . . ?
C14 C13 C16 F10 -6.1(6) . . . . ?
C12 C13 C16 F10 175.2(4) . . . . ?
C14 C13 C16 F11A 161.2(6) . . . . ?
C12 C13 C16 F11A -17.6(7) . . . . ?
N1 C17 C18 C20 104.8(4) . . . . ?
N1 C17 C18 C19 -133.3(3) . . . . ?
C26 C21 C22 C23 2.4(5) . . . . ?
S2 C21 C22 C23 175.6(3) . . . . ?
C26 C21 C22 C27 -178.9(3) . . . . ?
S2 C21 C22 C27 -5.8(5) . . . . ?
C21 C22 C23 C24 -0.4(5) . . . . ?
C27 C22 C23 C24 -179.1(3) . . . . ?
C22 C23 C24 C25 -1.6(6) . . . . ?
C22 C23 C24 C28 177.7(4) . . . . ?
C23 C24 C25 C26 1.5(6) . . . . ?
C28 C24 C25 C26 -177.8(4) . . . . ?
C24 C25 C26 C21 0.6(6) . . . . ?
C24 C25 C26 C29 -176.7(3) . . . . ?
C22 C21 C26 C25 -2.5(5) . . . . ?
S2 C21 C26 C25 -176.1(3) . . . . ?
C22 C21 C26 C29 174.7(3) . . . . ?
S2 C21 C26 C29 1.1(4) . . . . ?
C23 C22 C27 N1 -134.6(3) . . . . ?
C21 C22 C27 N1 46.7(4) . . . . ?
C25 C26 C29 C30 57.8(5) . . . . ?
C21 C26 C29 C30 -119.4(4) . . . . ?
C25 C26 C29 C34 -119.2(4) . . . . ?
C21 C26 C29 C34 63.5(5) . . . . ?
C34 C29 C30 C31 -1.3(5) . . . . ?
C26 C29 C30 C31 -178.4(3) . . . . ?
C29 C30 C31 C32 0.6(6) . . . . ?
C29 C30 C31 C35 178.3(4) . . . . ?
C30 C31 C32 C33 0.7(6) . . . . ?
C35 C31 C32 C33 -177.0(4) . . . . ?
C31 C32 C33 C34 -1.4(6) . . . . ?
C31 C32 C33 C36 176.2(4) . . . . ?
C30 C29 C34 C33 0.6(5) . . . . ?
C26 C29 C34 C33 177.6(3) . . . . ?
C32 C33 C34 C29 0.8(5) . . . . ?
C36 C33 C34 C29 -176.9(3) . . . . ?
C30 C31 C35 F21 127.9(5) . . . . ?
C32 C31 C35 F21 -54.4(6) . . . . ?
C30 C31 C35 F19 2.5(7) . . . . ?
C32 C31 C35 F19 -179.8(4) . . . . ?
C30 C31 C35 F20 -113.7(5) . . . . ?
C32 C31 C35 F20 63.9(6) . . . . ?
C32 C33 C36 F24 4.9(5) . . . . ?
C34 C33 C36 F24 -177.4(3) . . . . ?
C32 C33 C36 F22 -115.8(4) . . . . ?
C34 C33 C36 F22 61.9(4) . . . . ?
C32 C33 C36 F23 125.4(4) . . . . ?
C34 C33 C36 F23 -56.9(5) . . . . ?
N2 C37 C38 C43 -113.3(4) . . . . ?
N2 C37 C38 C39 68.3(5) . . . . ?
C43 C38 C39 C40 1.3(5) . . . . ?
C37 C38 C39 C40 179.5(3) . . . . ?
C43 C38 C39 S4 -177.0(3) . . . . ?
C37 C38 C39 S4 1.3(5) . . . . ?
C38 C39 C40 C41 -1.6(5) . . . . ?
S4 C39 C40 C41 176.5(3) . . . . ?
C38 C39 C40 C45 179.2(3) . . . . ?
S4 C39 C40 C45 -2.7(5) . . . . ?
C39 C40 C41 C42 0.8(6) . . . . ?
C45 C40 C41 C42 -179.9(4) . . . . ?
C40 C41 C42 C43 0.4(6) . . . . ?
C40 C41 C42 C44 -177.3(4) . . . . ?
C41 C42 C43 C38 -0.8(6) . . . . ?
C44 C42 C43 C38 177.0(4) . . . . ?
C39 C38 C43 C42 -0.1(6) . . . . ?
C37 C38 C43 C42 -178.4(3) . . . . ?
C39 C40 C45 C46 -140.8(4) . . . . ?
C41 C40 C45 C46 39.9(5) . . . . ?
C39 C40 C45 C50 41.5(6) . . . . ?
C41 C40 C45 C50 -137.8(4) . . . . ?
C50 C45 C46 C47 1.6(6) . . . . ?
C40 C45 C46 C47 -176.2(4) . . . . ?
C45 C46 C47 C48 -1.8(7) . . . . ?
C45 C46 C47 C51 176.8(5) . . . . ?
C46 C47 C48 C49 0.3(7) . . . . ?
C51 C47 C48 C49 -178.3(5) . . . . ?
C47 C48 C49 C50 1.4(7) . . . . ?
C47 C48 C49 C52 -178.1(4) . . . . ?
C48 C49 C50 C45 -1.6(6) . . . . ?
C52 C49 C50 C45 177.9(4) . . . . ?
C46 C45 C50 C49 0.1(6) . . . . ?
C40 C45 C50 C49 177.8(4) . . . . ?
C48 C47 C51 F16 -3.6(10) . . . . ?
C46 C47 C51 F16 177.7(6) . . . . ?
C48 C47 C51 F17A -138.2(10) . . . . ?
C46 C47 C51 F17A 43.2(12) . . . . ?
C48 C47 C51 F18A 81.3(9) . . . . ?
C46 C47 C51 F18A -97.3(8) . . . . ?
C48 C47 C51 F18 126.0(6) . . . . ?
C46 C47 C51 F18 -52.6(7) . . . . ?
C48 C47 C51 F17 -122.7(7) . . . . ?
C46 C47 C51 F17 58.7(8) . . . . ?
C48 C47 C51 F16A -26.1(9) . . . . ?
C46 C47 C51 F16A 155.2(7) . . . . ?
C48 C49 C52 F15 -122.0(6) . . . . ?
C50 C49 C52 F15 58.5(6) . . . . ?
C48 C49 C52 F13 117.6(6) . . . . ?
C50 C49 C52 F13 -61.9(7) . . . . ?
C48 C49 C52 F14 -2.2(7) . . . . ?
C50 C49 C52 F14 178.3(4) . . . . ?
N2 C53 C54 C55 55.5(4) . . . . ?
N2 C53 C54 C56 177.9(3) . . . . ?
N2 C57 C58 C59 -139.2(3) . . . . ?
N2 C57 C58 C63 49.2(5) . . . . ?
C63 C58 C59 C60 0.6(6) . . . . ?
C57 C58 C59 C60 -171.3(3) . . . . ?
C58 C59 C60 C61 -0.1(6) . . . . ?
C58 C59 C60 C64 -179.0(4) . . . . ?
C59 C60 C61 C62 -0.5(6) . . . . ?
C64 C60 C61 C62 178.4(4) . . . . ?
C60 C61 C62 C63 0.6(6) . . . . ?
C60 C61 C62 C65 -176.6(3) . . . . ?
C61 C62 C63 C58 -0.1(5) . . . . ?
C65 C62 C63 C58 176.9(3) . . . . ?
C61 C62 C63 S3 -174.5(3) . . . . ?
C65 C62 C63 S3 2.6(5) . . . . ?
C59 C58 C63 C62 -0.5(5) . . . . ?
C57 C58 C63 C62 170.6(3) . . . . ?
C59 C58 C63 S3 173.6(3) . . . . ?
C57 C58 C63 S3 -15.3(5) . . . . ?
C61 C62 C65 C66 99.5(4) . . . . ?
C63 C62 C65 C66 -77.6(4) . . . . ?
C61 C62 C65 C70 -73.2(4) . . . . ?
C63 C62 C65 C70 109.7(4) . . . . ?
C70 C65 C66 C67 2.0(5) . . . . ?
C62 C65 C66 C67 -170.8(3) . . . . ?
C65 C66 C67 C68 -2.0(5) . . . . ?
C65 C66 C67 C71 173.5(3) . . . . ?
C66 C67 C68 C69 0.2(5) . . . . ?
C71 C67 C68 C69 -175.3(3) . . . . ?
C67 C68 C69 C70 1.6(5) . . . . ?
C67 C68 C69 C72 -178.3(3) . . . . ?
C66 C65 C70 C69 -0.2(5) . . . . ?
C62 C65 C70 C69 172.5(3) . . . . ?
C68 C69 C70 C65 -1.6(5) . . . . ?
C72 C69 C70 C65 178.3(3) . . . . ?
C68 C67 C71 F4A -134.5(6) . . . . ?
C66 C67 C71 F4A 49.9(6) . . . . ?
C68 C67 C71 F5A 102.7(6) . . . . ?
C66 C67 C71 F5A -72.9(6) . . . . ?
C68 C67 C71 F5 75.7(6) . . . . ?
C66 C67 C71 F5 -99.9(6) . . . . ?
C68 C67 C71 F6 -45.7(6) . . . . ?
C66 C67 C71 F6 138.7(5) . . . . ?
C68 C67 C71 F6A -16.4(6) . . . . ?
C66 C67 C71 F6A 168.0(5) . . . . ?
C68 C67 C71 F4 -164.5(5) . . . . ?
C66 C67 C71 F4 19.9(6) . . . . ?
C68 C69 C72 F2A -39.5(8) . . . . ?
C70 C69 C72 F2A 140.6(7) . . . . ?
C68 C69 C72 F1 98.3(4) . . . . ?
C70 C69 C72 F1 -81.6(5) . . . . ?
C68 C69 C72 F3 -145.9(4) . . . . ?
C70 C69 C72 F3 34.2(5) . . . . ?
C68 C69 C72 F2 -9.1(7) . . . . ?
C70 C69 C72 F2 170.9(5) . . . . ?
C22 C27 N1 C1 159.5(3) . . . . ?
C22 C27 N1 C17 41.0(4) . . . . ?
C22 C27 N1 Fe1 -80.2(3) . . . . ?
C2 C1 N1 C27 58.4(4) . . . . ?
C2 C1 N1 C17 -179.0(3) . . . . ?
C2 C1 N1 Fe1 -55.7(3) . . . . ?
C18 C17 N1 C27 58.4(4) . . . . ?
C18 C17 N1 C1 -60.7(4) . . . . ?
C18 C17 N1 Fe1 175.0(2) . . . . ?
C2 C7 S1 Fe1 -53.2(3) . . . . ?
C6 C7 S1 Fe1 124.4(3) . . . . ?
C22 C21 S2 Fe1 8.9(3) . . . . ?
C26 C21 S2 Fe1 -177.9(2) . . . . ?
C62 C63 S3 Fe1 -115.0(3) . . . . ?
C58 C63 S3 Fe1 70.9(3) . . . . ?
C40 C39 S4 Fe1 81.8(3) . . . . ?
C38 C39 S4 Fe1 -100.1(3) . . . . ?
C58 C57 N2 C53 55.6(4) . . . . ?
C58 C57 N2 C37 -179.9(3) . . . . ?
C54 C53 N2 C57 176.0(3) . . . . ?
C54 C53 N2 C37 52.8(4) . . . . ?
C38 C37 N2 C57 42.3(4) . . . . ?
C38 C37 N2 C53 166.7(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C17 H17A S2 0.99 2.65 3.298(4) 123.6 .
C27 H27B S3 0.99 2.96 3.719(4) 134.4 .
C53 H53B F20 0.99 2.6 3.539(5) 158.4 4_676
C57 H57B S2 0.99 2.68 3.488(4) 138.7 .
C57 H57A F23 0.99 2.52 3.115(4) 118.4 .
N2 H2 S3 0.896(19) 2.46(3) 3.115(3) 131(3) .
N2 H2 S4 0.896(19) 2.66(3) 3.245(3) 124(3) .



# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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#######################################################################

data_pinzamo
_database_code_depnum_ccdc_archive 'CCDC 1554180'
_audit_update_record             
;
2017-06-02 deposited with the CCDC.
2018-06-21 downloaded from the CCDC.
;

_audit_creation_date             2017-05-11T18:37:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C72 H58 F24 Mo N2 S4'
_chemical_formula_sum            'C72 H58 F24 Mo N2 S4'
_chemical_formula_weight         1631.38

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.7875(5)
_cell_length_b                   13.7818(7)
_cell_length_c                   23.5674(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.138(4)
_cell_angle_gamma                90
_cell_volume                     3476.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    5180
_cell_measurement_theta_min      3.3767
_cell_measurement_theta_max      29.4455

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_F_000             1652
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 17 16 0.1372
2 -17 -16 0.1372
-1 17 -17 0.1626
1 -17 17 0.1626
15 2 -1 0.0616
-15 -2 1 0.0616


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.418
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.951
_shelx_estimated_absorpt_T_min   0.803
_shelx_estimated_absorpt_T_max   0.952

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4685
_diffrn_orient_matrix_ub_11      -0.0658329
_diffrn_orient_matrix_ub_12      0.0043927
_diffrn_orient_matrix_ub_13      -0.0023243
_diffrn_orient_matrix_ub_21      -0.0055806
_diffrn_orient_matrix_ub_22      -0.0513422
_diffrn_orient_matrix_ub_23      0.0006751
_diffrn_orient_matrix_ub_31      0.0032922
_diffrn_orient_matrix_ub_32      0.001494
_diffrn_orient_matrix_ub_33      0.0302364
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0949
_diffrn_reflns_number            20443
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.377
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             6340
_reflns_number_gt                4858
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    
;
      'SHELXT (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. A71, 3--8.
;
_computing_structure_refinement  
;
      'SHELXL-2014 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. C71, 3--8.
;
_computing_molecular_graphics    
;
          'Ortep-3 for Windows (Farrugia, 1997)'
      L. J. Farrugia, J. Appl. Crystallogr., 1997, 30, 565.
;
_computing_publication_material  
;	
        'WinGX publication routines (Farrugia, 1999)'				 
	L. J. Farrugia, J. Appl. Crystallogr., 1999, 32, 837-838.
;


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#


_refine_special_details          
;

C4a C5a C6a F1a F2a F3a F4a F5a F6a and C4b C5b C6b F1b F2b F3b F4b F5b F6b
are disordered over two sites with occupancies 0.50:0.50.

The anisotropic ellipsoids of the atoms disordered  were elongated, 
the EADP constraint commands in the SHELXL2014 software were used.

The following restraints of the bond lengths in the disordered 
fragments were applied
DFIX 2.5 C4A C7A
;



_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1303P)²+16.0985P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0073(12)
_refine_ls_number_reflns         6340
_refine_ls_number_parameters     441
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0792
_refine_ls_wR_factor_ref         0.2395
_refine_ls_wR_factor_gt          0.2153
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_restrained_S_all      1.05
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.283
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.154

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.0794(6) -0.1484(5) 0.1115(3) 0.0312(13) Uani 1 1 d . . . . .
C2 C 0.1287(6) -0.2141(5) 0.0752(3) 0.0336(14) Uani 1 1 d . . . . .
C3 C 0.0709(6) -0.2266(5) 0.0140(3) 0.0347(14) Uani 1 1 d . . . . .
H3A H -0.021131 -0.228143 0.012648 0.042 Uiso 1 1 calc R U . . .
H3B H 0.097808 -0.289636 -0.000497 0.042 Uiso 1 1 calc R U . . .
C4 C 0.2339(6) -0.2683(5) 0.0956(3) 0.0368(15) Uani 1 1 d . . . . .
H4 H 0.264707 -0.314835 0.071159 0.044 Uiso 1 1 calc R U . . .
C5 C 0.2950(6) -0.2563(5) 0.1505(3) 0.0398(16) Uani 1 1 d . . . . .
C6 C 0.2454(6) -0.1891(5) 0.1861(3) 0.0379(15) Uani 1 1 d . . . . .
H6 H 0.285238 -0.179842 0.223962 0.045 Uiso 1 1 calc R U . . .
C7 C 0.1387(6) -0.1357(5) 0.1671(3) 0.0333(14) Uani 1 1 d . . . . .
C8 C 0.0942(6) -0.0635(5) 0.2078(2) 0.0340(14) Uani 1 1 d . . . . .
C9 C -0.0283(6) -0.0662(5) 0.2215(3) 0.0372(15) Uani 1 1 d . . . . .
H9 H -0.085569 -0.113083 0.204232 0.045 Uiso 1 1 calc R U . . .
C10 C -0.0659(7) -0.0003(5) 0.2603(3) 0.0412(16) Uani 1 1 d . . . . .
C11 C -0.1983(8) -0.0032(6) 0.2735(3) 0.0484(19) Uani 1 1 d . . . . .
C12 C 0.0149(7) 0.0688(6) 0.2859(3) 0.0451(17) Uani 1 1 d . . . . .
H12 H -0.011515 0.112791 0.31303 0.054 Uiso 1 1 calc R U . . .
C13 C 0.1335(8) 0.0727(6) 0.2716(3) 0.0477(18) Uani 1 1 d . . . . .
C14 C 0.2221(9) 0.1472(7) 0.2966(4) 0.059(2) Uani 1 1 d . . . . .
C15 C 0.1748(7) 0.0069(5) 0.2327(3) 0.0399(16) Uani 1 1 d . . . . .
H15 H 0.257894 0.010656 0.22346 0.048 Uiso 1 1 calc R U . . .
C16 C 0.4137(7) -0.3101(6) 0.1699(3) 0.0489(18) Uani 1 1 d . . . . .
H16A H 0.399705 -0.37989 0.164495 0.073 Uiso 1 1 calc R U . . .
H16B H 0.439636 -0.296624 0.210483 0.073 Uiso 1 1 calc R U . . .
H16C H 0.479262 -0.288776 0.147422 0.073 Uiso 1 1 calc R U . . .
C17 C 0.2943(6) 0.0443(5) -0.0078(3) 0.0343(14) Uani 1 1 d . . . . .
C18 C 0.2966(6) -0.0428(5) -0.0395(3) 0.0322(14) Uani 1 1 d . . . . .
C19 C 0.2448(6) -0.1356(5) -0.0174(3) 0.0338(14) Uani 1 1 d . . . . .
H19A H 0.280476 -0.19086 -0.036797 0.041 Uiso 1 1 calc R U . . .
H19B H 0.275057 -0.140978 0.023893 0.041 Uiso 1 1 calc R U . . .
C20 C 0.3571(6) -0.0437(5) -0.0880(3) 0.0367(15) Uani 1 1 d . . . . .
H20 H 0.35486 -0.101244 -0.110279 0.044 Uiso 1 1 calc R U . . .
C21 C 0.4212(6) 0.0371(6) -0.1054(3) 0.0404(16) Uani 1 1 d . . . . .
C22 C 0.4186(6) 0.1211(6) -0.0729(3) 0.0410(16) Uani 1 1 d . . . . .
H22 H 0.461565 0.176944 -0.083672 0.049 Uiso 1 1 calc R U . . .
C23 C 0.3554(6) 0.1260(5) -0.0252(3) 0.0352(15) Uani 1 1 d . . . . .
C1A C 0.3530(6) 0.2207(4) 0.0055(2) 0.0391(16) Uani 1 1 d G . . . .
C2A C 0.4099(6) 0.2302(3) 0.06150(19) 0.0416(16) Uani 1 1 d G . . A .
H2A H 0.446371 0.175273 0.081393 0.05 Uiso 1 1 calc R U . . .
C3A C 0.4134(6) 0.3202(4) 0.0884(2) 0.0469(18) Uani 1 1 d G . . A .
C4A C 0.3600(16) 0.4006(4) 0.0593(5) 0.063(3) Uani 0.5 1 d DG U P A 1
H4A H 0.362383 0.462025 0.077616 0.075 Uiso 0.5 1 d R U P A 1
C5A C 0.303(2) 0.3911(6) 0.0033(5) 0.067(2) Uani 0.5 1 d G . P A 1
C6A C 0.2996(15) 0.3011(7) -0.0236(3) 0.067(2) Uani 0.5 1 d G . P A 1
H6A H 0.260719 0.294625 -0.06181 0.081 Uiso 0.5 1 calc R U P A 1
C7A C 0.247(2) 0.4757(17) -0.0251(8) 0.067(2) Uani 0.5 1 d D . P A 1
F1A F 0.1341(16) 0.5121(11) 0.0127(7) 0.0960(14) Uani 0.5 1 d . . P A 1
F2A F 0.3139(14) 0.5568(10) -0.0178(6) 0.0960(14) Uani 0.5 1 d . . P A 1
F3A F 0.1916(16) 0.4674(11) -0.0743(6) 0.0960(14) Uani 0.5 1 d . . P A 1
C4B C 0.350(2) 0.4001(13) 0.0611(9) 0.063(3) Uani 0.5 1 d . U P A 2
H4B H 0.349718 0.460777 0.080315 0.075 Uiso 0.5 1 calc R U P A 2
C5B C 0.289(3) 0.3905(14) 0.0079(9) 0.067(2) Uani 0.5 1 d . . P A 2
C6B C 0.294(3) 0.3001(14) -0.0198(8) 0.067(2) Uani 0.5 1 d . . P A 2
H6B H 0.254359 0.293978 -0.057983 0.081 Uiso 0.5 1 d R U P A 2
C7B C 0.195(2) 0.4721(18) -0.0224(9) 0.067(2) Uani 0.5 1 d . . P A 2
F1B F 0.2860(15) 0.5220(10) -0.0523(6) 0.0960(14) Uani 0.5 1 d . . P A 2
F2B F 0.1151(15) 0.4390(10) -0.0614(6) 0.0960(14) Uani 0.5 1 d . . P A 2
F3B F 0.1841(16) 0.5354(12) 0.0073(7) 0.0960(14) Uani 0.5 1 d . . P A 2
C8A C 0.4801(8) 0.3306(7) 0.1457(4) 0.059(2) Uani 1 1 d . . . . .
F4A F 0.4656(15) 0.2574(11) 0.1818(6) 0.0960(14) Uani 0.5 1 d . . P A 1
F6A F 0.478(3) 0.4087(15) 0.1733(9) 0.0960(14) Uani 0.5 1 d . . P A 1
F5A F 0.6057(16) 0.3327(10) 0.1419(6) 0.0960(14) Uani 0.5 1 d . . P A 1
F4B F 0.4158(15) 0.2862(11) 0.1845(6) 0.0960(14) Uani 0.5 1 d . . P A 2
F5B F 0.5918(16) 0.2872(10) 0.1542(6) 0.0960(14) Uani 0.5 1 d . . P A 2
F6B F 0.474(3) 0.4273(15) 0.1645(9) 0.0960(14) Uani 0.5 1 d . . P A 2
C36 C 0.4941(7) 0.0322(7) -0.1560(3) 0.0508(19) Uani 1 1 d . . . . .
H36A H 0.583528 0.038629 -0.142717 0.076 Uiso 1 1 calc R U . . .
H36B H 0.467658 0.08496 -0.182587 0.076 Uiso 1 1 calc R U . . .
H36C H 0.478575 -0.030305 -0.175404 0.076 Uiso 1 1 calc R U . . .
C37 C -0.0595(6) 0.1682(5) 0.0863(3) 0.0343(14) Uani 1 1 d . . . . .
H37A H 0.032275 0.159411 0.091339 0.041 Uiso 1 1 calc R U . . .
H37B H -0.094567 0.118627 0.110183 0.041 Uiso 1 1 calc R U . . .
C38 C -0.0872(7) 0.2677(5) 0.1101(3) 0.0427(17) Uani 1 1 d . . . . .
H38 H -0.164083 0.294639 0.087495 0.051 Uiso 1 1 calc R U . . .
C39 C -0.1114(8) 0.2550(6) 0.1724(3) 0.055(2) Uani 1 1 d . . . . .
H39A H -0.182648 0.211314 0.173902 0.082 Uiso 1 1 calc R U . . .
H39B H -0.129992 0.318218 0.18834 0.082 Uiso 1 1 calc R U . . .
H39C H -0.037133 0.227229 0.194687 0.082 Uiso 1 1 calc R U . . .
C40 C 0.0201(8) 0.3393(6) 0.1081(3) 0.055(2) Uani 1 1 d . . . . .
H40A H 0.094875 0.314803 0.131573 0.082 Uiso 1 1 calc R U . . .
H40B H -0.003123 0.402336 0.122871 0.082 Uiso 1 1 calc R U . . .
H40C H 0.037444 0.346785 0.068466 0.082 Uiso 1 1 calc R U . . .
F1 F -0.2061(5) 0.0166(4) 0.3285(2) 0.0692(15) Uani 1 1 d . . . . .
F2 F -0.2690(5) 0.0637(4) 0.2432(2) 0.0736(16) Uani 1 1 d . . . . .
F3 F -0.2533(5) -0.0875(4) 0.2621(3) 0.0867(18) Uani 1 1 d . . . . .
F4 F 0.3156(7) 0.1072(6) 0.3335(3) 0.1117(17) Uani 1 1 d . . . . .
F5 F 0.2797(7) 0.1943(5) 0.2607(3) 0.1117(17) Uani 1 1 d . . . . .
F6 F 0.1740(6) 0.2108(4) 0.3296(3) 0.0919(19) Uani 1 1 d . . . . .
Mo1 Mo 0 0 0 0.0137(2) Uani 1 2 d S . P . .
N1 N -0.1065(5) 0.1465(4) 0.0248(2) 0.0328(12) Uani 1 1 d . . . . .
S1 S -0.05893(14) -0.08251(12) 0.08755(6) 0.0324(4) Uani 1 1 d . . . . .
S2 S 0.20851(14) 0.04789(12) 0.05219(6) 0.0322(4) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 C7 1.395(9) . ?
C1 C2 1.396(9) . ?
C1 S1 1.777(6) . ?
C2 C4 1.393(9) . ?
C2 C3 1.509(9) . ?
C3 N1 1.512(8) 3 ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C4 C5 1.387(10) . ?
C4 H4 0.95 . ?
C5 C6 1.399(10) . ?
C5 C16 1.501(9) . ?
C6 C7 1.393(9) . ?
C6 H6 0.95 . ?
C7 C8 1.501(9) . ?
C8 C15 1.384(10) . ?
C8 C9 1.400(9) . ?
C9 C10 1.384(10) . ?
C9 H9 0.95 . ?
C10 C12 1.379(10) . ?
C10 C11 1.500(11) . ?
C11 F3 1.317(10) . ?
C11 F1 1.337(9) . ?
C11 F2 1.344(9) . ?
C12 C13 1.365(11) . ?
C12 H12 0.95 . ?
C13 C15 1.400(10) . ?
C13 C14 1.475(11) . ?
C14 F5 1.287(10) . ?
C14 F6 1.320(10) . ?
C14 F4 1.364(11) . ?
C15 H15 0.95 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 C23 1.392(10) . ?
C17 C18 1.416(10) . ?
C17 S2 1.784(7) . ?
C18 C20 1.385(9) . ?
C18 C19 1.514(10) . ?
C19 N1 1.488(8) 3 ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C20 C21 1.399(11) . ?
C20 H20 0.95 . ?
C21 C22 1.390(11) . ?
C21 C36 1.509(10) . ?
C22 C23 1.386(9) . ?
C22 H22 0.95 . ?
C23 C1A 1.495(9) . ?
C1A C6B 1.37(2) . ?
C1A C2A 1.39 . ?
C1A C6A 1.39 . ?
C2A C3A 1.39 . ?
C2A H2A 0.95 . ?
C3A C4A 1.39 . ?
C3A C4B 1.41(2) . ?
C3A C8A 1.456(10) . ?
C4A C5A 1.39 . ?
C4A H4A 0.95 . ?
C5A C6A 1.39 . ?
C5A C7A 1.438(19) . ?
C6A H6A 0.95 . ?
C7A F3A 1.24(2) . ?
C7A F2A 1.33(3) . ?
C7A F1A 1.68(3) . ?
C4B C5B 1.35(2) . ?
C4B H4B 0.95 . ?
C5B C6B 1.41(2) . ?
C5B C7B 1.62(3) . ?
C6B H6B 0.95 . ?
C7B F3B 1.13(3) . ?
C7B F2B 1.27(3) . ?
C7B F1B 1.45(3) . ?
C8A F6A 1.26(2) . ?
C8A F5B 1.338(17) . ?
C8A F4A 1.342(18) . ?
C8A F4B 1.361(19) . ?
C8A F5A 1.370(18) . ?
C8A F6B 1.41(2) . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 N1 1.505(8) . ?
C37 C38 1.526(9) . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C38 C40 1.527(11) . ?
C38 C39 1.532(10) . ?
C38 H38 1 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
Mo1 N1 2.429(5) 3 ?
Mo1 N1 2.429(5) . ?
Mo1 S1 2.5061(15) 3 ?
Mo1 S1 2.5061(15) . ?
Mo1 S2 2.5140(15) . ?
Mo1 S2 2.5140(15) 3 ?

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
C7 C1 C2 119.4(6) . . ?
C7 C1 S1 120.2(5) . . ?
C2 C1 S1 120.3(5) . . ?
C4 C2 C1 119.5(6) . . ?
C4 C2 C3 119.4(6) . . ?
C1 C2 C3 121.1(6) . . ?
C2 C3 N1 112.9(5) . 3 ?
C2 C3 H3A 109 . . ?
N1 C3 H3A 109 3 . ?
C2 C3 H3B 109 . . ?
N1 C3 H3B 109 3 . ?
H3A C3 H3B 107.8 . . ?
C5 C4 C2 122.1(6) . . ?
C5 C4 H4 119 . . ?
C2 C4 H4 119 . . ?
C4 C5 C6 117.7(6) . . ?
C4 C5 C16 120.9(6) . . ?
C6 C5 C16 121.3(6) . . ?
C7 C6 C5 121.3(6) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C1 120.0(6) . . ?
C6 C7 C8 117.6(6) . . ?
C1 C7 C8 122.4(6) . . ?
C15 C8 C9 118.8(6) . . ?
C15 C8 C7 120.1(6) . . ?
C9 C8 C7 121.1(6) . . ?
C10 C9 C8 119.8(7) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C12 C10 C9 121.5(7) . . ?
C12 C10 C11 119.5(7) . . ?
C9 C10 C11 119.0(7) . . ?
F3 C11 F1 107.3(7) . . ?
F3 C11 F2 106.5(7) . . ?
F1 C11 F2 106.0(6) . . ?
F3 C11 C10 113.4(6) . . ?
F1 C11 C10 111.9(7) . . ?
F2 C11 C10 111.3(6) . . ?
C13 C12 C10 118.6(7) . . ?
C13 C12 H12 120.7 . . ?
C10 C12 H12 120.7 . . ?
C12 C13 C15 121.4(7) . . ?
C12 C13 C14 120.6(7) . . ?
C15 C13 C14 118.0(7) . . ?
F5 C14 F6 108.0(8) . . ?
F5 C14 F4 104.1(8) . . ?
F6 C14 F4 101.9(7) . . ?
F5 C14 C13 115.5(7) . . ?
F6 C14 C13 114.6(8) . . ?
F4 C14 C13 111.4(8) . . ?
C8 C15 C13 119.8(7) . . ?
C8 C15 H15 120.1 . . ?
C13 C15 H15 120.1 . . ?
C5 C16 H16A 109.5 . . ?
C5 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C5 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C23 C17 C18 119.4(6) . . ?
C23 C17 S2 121.5(5) . . ?
C18 C17 S2 119.1(5) . . ?
C20 C18 C17 119.0(7) . . ?
C20 C18 C19 120.5(6) . . ?
C17 C18 C19 120.3(6) . . ?
N1 C19 C18 116.9(5) 3 . ?
N1 C19 H19A 108.1 3 . ?
C18 C19 H19A 108.1 . . ?
N1 C19 H19B 108.1 3 . ?
C18 C19 H19B 108.1 . . ?
H19A C19 H19B 107.3 . . ?
C18 C20 C21 122.3(7) . . ?
C18 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
C22 C21 C20 117.2(6) . . ?
C22 C21 C36 121.4(7) . . ?
C20 C21 C36 121.4(7) . . ?
C23 C22 C21 122.2(7) . . ?
C23 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
C22 C23 C17 119.8(6) . . ?
C22 C23 C1A 118.4(6) . . ?
C17 C23 C1A 121.7(6) . . ?
C6B C1A C2A 117.8(10) . . ?
C2A C1A C6A 120 . . ?
C6B C1A C23 121.5(9) . . ?
C2A C1A C23 120.7(5) . . ?
C6A C1A C23 119.2(5) . . ?
C3A C2A C1A 120 . . ?
C3A C2A H2A 120 . . ?
C1A C2A H2A 120 . . ?
C4A C3A C2A 120 . . ?
C2A C3A C4B 120.4(9) . . ?
C4A C3A C8A 120.3(6) . . ?
C2A C3A C8A 119.5(6) . . ?
C4B C3A C8A 120.1(9) . . ?
C3A C4A C5A 120 . . ?
C3A C4A H4A 120 . . ?
C5A C4A H4A 120 . . ?
C6A C5A C4A 120 . . ?
C6A C5A C7A 121.7(10) . . ?
C4A C5A C7A 118.3(10) . . ?
C5A C6A C1A 120 . . ?
C5A C6A H6A 120 . . ?
C1A C6A H6A 120 . . ?
F3A C7A F2A 112.9(18) . . ?
F3A C7A C5A 119(2) . . ?
F2A C7A C5A 115.8(17) . . ?
F3A C7A F1A 102.8(17) . . ?
F2A C7A F1A 95.6(16) . . ?
C5A C7A F1A 106.6(16) . . ?
C5B C4B C3A 120.0(15) . . ?
C5B C4B H4B 120 . . ?
C3A C4B H4B 120 . . ?
C4B C5B C6B 118.3(17) . . ?
C4B C5B C7B 123.2(17) . . ?
C6B C5B C7B 118.0(17) . . ?
C1A C6B C5B 123.2(16) . . ?
C1A C6B H6B 118.3 . . ?
C5B C6B H6B 118.5 . . ?
F3B C7B F2B 128(2) . . ?
F3B C7B F1B 93.6(19) . . ?
F2B C7B F1B 105.0(17) . . ?
F3B C7B C5B 111.8(19) . . ?
F2B C7B C5B 113.7(19) . . ?
F1B C7B C5B 96.9(18) . . ?
F6A C8A F4A 107.7(12) . . ?
F5B C8A F4B 102.8(11) . . ?
F6A C8A F5A 95.5(16) . . ?
F4A C8A F5A 104.6(11) . . ?
F5B C8A F6B 116.9(14) . . ?
F4B C8A F6B 99.5(14) . . ?
F6A C8A C3A 121.8(11) . . ?
F5B C8A C3A 115.3(9) . . ?
F4A C8A C3A 115.5(9) . . ?
F4B C8A C3A 110.2(9) . . ?
F5A C8A C3A 108.7(9) . . ?
F6B C8A C3A 110.4(10) . . ?
C21 C36 H36A 109.5 . . ?
C21 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C21 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N1 C37 C38 118.4(5) . . ?
N1 C37 H37A 107.7 . . ?
C38 C37 H37A 107.7 . . ?
N1 C37 H37B 107.7 . . ?
C38 C37 H37B 107.7 . . ?
H37A C37 H37B 107.1 . . ?
C37 C38 C40 112.7(6) . . ?
C37 C38 C39 108.3(6) . . ?
C40 C38 C39 108.9(6) . . ?
C37 C38 H38 108.9 . . ?
C40 C38 H38 108.9 . . ?
C39 C38 H38 108.9 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N1 Mo1 N1 180 3 . ?
N1 Mo1 S1 90.18(13) 3 3 ?
N1 Mo1 S1 89.82(13) . 3 ?
N1 Mo1 S1 89.82(13) 3 . ?
N1 Mo1 S1 90.18(13) . . ?
S1 Mo1 S1 180 3 . ?
N1 Mo1 S2 85.10(13) 3 . ?
N1 Mo1 S2 94.90(13) . . ?
S1 Mo1 S2 88.89(5) 3 . ?
S1 Mo1 S2 91.11(5) . . ?
N1 Mo1 S2 94.90(13) 3 3 ?
N1 Mo1 S2 85.10(13) . 3 ?
S1 Mo1 S2 91.11(5) 3 3 ?
S1 Mo1 S2 88.89(5) . 3 ?
S2 Mo1 S2 180 . 3 ?
C19 N1 C37 110.2(5) 3 . ?
C19 N1 C3 109.2(5) 3 3 ?
C37 N1 C3 110.8(5) . 3 ?
C19 N1 Mo1 112.7(4) 3 . ?
C37 N1 Mo1 106.5(3) . . ?
C3 N1 Mo1 107.4(3) 3 . ?
C1 S1 Mo1 101.8(2) . . ?
C17 S2 Mo1 97.2(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 C1 C2 C4 2.1(9) . . . . ?
S1 C1 C2 C4 -177.1(5) . . . . ?
C7 C1 C2 C3 -177.1(6) . . . . ?
S1 C1 C2 C3 3.7(8) . . . . ?
C4 C2 C3 N1 -100.9(7) . . . 3 ?
C1 C2 C3 N1 78.3(7) . . . 3 ?
C1 C2 C4 C5 -2.7(10) . . . . ?
C3 C2 C4 C5 176.5(6) . . . . ?
C2 C4 C5 C6 1.8(10) . . . . ?
C2 C4 C5 C16 -175.3(7) . . . . ?
C4 C5 C6 C7 -0.3(10) . . . . ?
C16 C5 C6 C7 176.7(6) . . . . ?
C5 C6 C7 C1 -0.2(10) . . . . ?
C5 C6 C7 C8 -178.5(6) . . . . ?
C2 C1 C7 C6 -0.8(9) . . . . ?
S1 C1 C7 C6 178.5(5) . . . . ?
C2 C1 C7 C8 177.5(6) . . . . ?
S1 C1 C7 C8 -3.3(8) . . . . ?
C6 C7 C8 C15 54.3(8) . . . . ?
C1 C7 C8 C15 -124.0(7) . . . . ?
C6 C7 C8 C9 -125.3(7) . . . . ?
C1 C7 C8 C9 56.4(9) . . . . ?
C15 C8 C9 C10 -1.3(9) . . . . ?
C7 C8 C9 C10 178.3(6) . . . . ?
C8 C9 C10 C12 0.2(10) . . . . ?
C8 C9 C10 C11 178.8(6) . . . . ?
C12 C10 C11 F3 -159.5(7) . . . . ?
C9 C10 C11 F3 21.9(10) . . . . ?
C12 C10 C11 F1 -37.9(10) . . . . ?
C9 C10 C11 F1 143.4(7) . . . . ?
C12 C10 C11 F2 80.5(9) . . . . ?
C9 C10 C11 F2 -98.2(8) . . . . ?
C9 C10 C12 C13 1.2(11) . . . . ?
C11 C10 C12 C13 -177.4(7) . . . . ?
C10 C12 C13 C15 -1.5(11) . . . . ?
C10 C12 C13 C14 178.2(7) . . . . ?
C12 C13 C14 F5 -130.9(9) . . . . ?
C15 C13 C14 F5 48.8(12) . . . . ?
C12 C13 C14 F6 -4.4(11) . . . . ?
C15 C13 C14 F6 175.3(7) . . . . ?
C12 C13 C14 F4 110.6(9) . . . . ?
C15 C13 C14 F4 -69.7(9) . . . . ?
C9 C8 C15 C13 1.0(10) . . . . ?
C7 C8 C15 C13 -178.6(6) . . . . ?
C12 C13 C15 C8 0.4(11) . . . . ?
C14 C13 C15 C8 -179.3(7) . . . . ?
C23 C17 C18 C20 -1.7(9) . . . . ?
S2 C17 C18 C20 176.2(5) . . . . ?
C23 C17 C18 C19 172.4(5) . . . . ?
S2 C17 C18 C19 -9.7(8) . . . . ?
C20 C18 C19 N1 -108.3(7) . . . 3 ?
C17 C18 C19 N1 77.7(7) . . . 3 ?
C17 C18 C20 C21 3.2(9) . . . . ?
C19 C18 C20 C21 -170.9(6) . . . . ?
C18 C20 C21 C22 -2.3(10) . . . . ?
C18 C20 C21 C36 175.5(6) . . . . ?
C20 C21 C22 C23 -0.1(10) . . . . ?
C36 C21 C22 C23 -177.9(6) . . . . ?
C21 C22 C23 C17 1.5(10) . . . . ?
C21 C22 C23 C1A -177.3(6) . . . . ?
C18 C17 C23 C22 -0.6(9) . . . . ?
S2 C17 C23 C22 -178.4(5) . . . . ?
C18 C17 C23 C1A 178.2(5) . . . . ?
S2 C17 C23 C1A 0.3(8) . . . . ?
C22 C23 C1A C6B 65.2(18) . . . . ?
C17 C23 C1A C6B -113.5(17) . . . . ?
C22 C23 C1A C2A -115.6(7) . . . . ?
C17 C23 C1A C2A 65.6(9) . . . . ?
C22 C23 C1A C6A 60.5(9) . . . . ?
C17 C23 C1A C6A -118.2(9) . . . . ?
C6B C1A C2A C3A -5(2) . . . . ?
C6A C1A C2A C3A 0 . . . . ?
C23 C1A C2A C3A 176.1(6) . . . . ?
C1A C2A C3A C4A 0 . . . . ?
C1A C2A C3A C4B 6(2) . . . . ?
C1A C2A C3A C8A -176.1(7) . . . . ?
C2A C3A C4A C5A 0 . . . . ?
C8A C3A C4A C5A 176.1(7) . . . . ?
C3A C4A C5A C6A 0 . . . . ?
C3A C4A C5A C7A 179(2) . . . . ?
C4A C5A C6A C1A 0 . . . . ?
C7A C5A C6A C1A -179(2) . . . . ?
C2A C1A C6A C5A 0 . . . . ?
C23 C1A C6A C5A -176.2(6) . . . . ?
C6A C5A C7A F3A 2(3) . . . . ?
C4A C5A C7A F3A -176.9(18) . . . . ?
C6A C5A C7A F2A -137.5(16) . . . . ?
C4A C5A C7A F2A 43(2) . . . . ?
C6A C5A C7A F1A 117.7(14) . . . . ?
C4A C5A C7A F1A -61.5(19) . . . . ?
C2A C3A C4B C5B -2(3) . . . . ?
C8A C3A C4B C5B 179.5(16) . . . . ?
C3A C4B C5B C6B -2(3) . . . . ?
C3A C4B C5B C7B 170(3) . . . . ?
C2A C1A C6B C5B 0(3) . . . . ?
C23 C1A C6B C5B 179.5(16) . . . . ?
C4B C5B C6B C1A 3(3) . . . . ?
C7B C5B C6B C1A -169(3) . . . . ?
C4B C5B C7B F3B -3(3) . . . . ?
C6B C5B C7B F3B 169(2) . . . . ?
C4B C5B C7B F2B -156(2) . . . . ?
C6B C5B C7B F2B 15(3) . . . . ?
C4B C5B C7B F1B 94(2) . . . . ?
C6B C5B C7B F1B -94(2) . . . . ?
C4A C3A C8A F6A 9.2(19) . . . . ?
C2A C3A C8A F6A -174.7(17) . . . . ?
C2A C3A C8A F5B 43.8(13) . . . . ?
C4B C3A C8A F5B -138.1(18) . . . . ?
C4A C3A C8A F4A 142.9(11) . . . . ?
C2A C3A C8A F4A -41.0(12) . . . . ?
C2A C3A C8A F4B -72.0(11) . . . . ?
C4B C3A C8A F4B 106.0(18) . . . . ?
C4A C3A C8A F5A -100.0(11) . . . . ?
C2A C3A C8A F5A 76.1(11) . . . . ?
C2A C3A C8A F6B 179.0(15) . . . . ?
C4B C3A C8A F6B -3(2) . . . . ?
N1 C37 C38 C40 -95.7(7) . . . . ?
N1 C37 C38 C39 143.7(6) . . . . ?
C38 C37 N1 C19 -70.9(7) . . . 3 ?
C38 C37 N1 C3 50.1(7) . . . 3 ?
C38 C37 N1 Mo1 166.6(5) . . . . ?
C7 C1 S1 Mo1 124.5(5) . . . . ?
C2 C1 S1 Mo1 -56.3(5) . . . . ?
C23 C17 S2 Mo1 120.6(5) . . . . ?
C18 C17 S2 Mo1 -57.3(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3B F3B 0.99 2.58 3.511(18) 156 1_545
C37 H37A S2 0.99 2.7 3.512(7) 140 .
C37 H37B S1 0.99 2.86 3.455(7) 119.6 .
C3 H3B F3B 0.99 2.58 3.511(18) 156 1_545
C37 H37A S2 0.99 2.7 3.512(7) 140 .
C37 H37B S1 0.99 2.86 3.455(7) 119.6 .
####################################################################### 
# 
# 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_CCDC-3-pinzaMob5-070217_sq
_database_code_depnum_ccdc_archive 'CCDC 1554181'
_audit_update_record             
;
2017-06-02 deposited with the CCDC.
2018-06-21 downloaded from the CCDC.
;

_audit_creation_date             2017-05-12T12:31:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C72 H60 F24 Mo N2 S4'
_chemical_formula_sum            'C72 H60 F24 Mo N2 S4'
_chemical_formula_weight         1633.4

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   14.936(2)
_cell_length_b                   31.764(3)
_cell_length_c                   19.023(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.286(14)
_cell_angle_gamma                90
_cell_volume                     8465.2(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    3289
_cell_measurement_theta_min      3.611
_cell_measurement_theta_max      25.203

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_F_000             3312
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-17 23 1 0.0538
17 -23 -1 0.0538
-7 -1 27 0.2154
7 1 -27 0.2154
10 38 2 0.0323
-10 -38 -2 0.0323
-2 44 2 0.0262
2 -44 -2 0.0262


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.343
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_T_max  0.983
_shelx_estimated_absorpt_T_min   0.864
_shelx_estimated_absorpt_T_max   0.983

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4685
_diffrn_orient_matrix_ub_11      -0.0154575
_diffrn_orient_matrix_ub_12      -0.0212698
_diffrn_orient_matrix_ub_13      -0.0043788
_diffrn_orient_matrix_ub_21      0.0481979
_diffrn_orient_matrix_ub_22      -0.0068004
_diffrn_orient_matrix_ub_23      0.0125795
_diffrn_orient_matrix_ub_31      0.0006342
_diffrn_orient_matrix_ub_32      -0.000173
_diffrn_orient_matrix_ub_33      0.0374591
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.1223
_diffrn_reflns_av_unetI/netI     0.2195
_diffrn_reflns_number            28100
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.521
_diffrn_reflns_theta_max         29.429
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.87
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.87
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.87
_reflns_Friedel_coverage         0
_reflns_number_total             10203
_reflns_number_gt                3553
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    
;
      'SHELXT (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. A71, 3--8.
;
_computing_structure_refinement  
;
      'SHELXL-2014 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. C71, 3--8.
;
_computing_molecular_graphics    
;
          'Ortep-3 for Windows (Farrugia, 1997)'
      L. J. Farrugia, J. Appl. Crystallogr., 1997, 30, 565.
;
_computing_publication_material  
;	
        'WinGX publication routines (Farrugia, 1999)'				 
	L. J. Farrugia, J. Appl. Crystallogr., 1999, 32, 837-838.
;


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#
_vrf_PLAT026_I                   
; 
PROBLEM: Ratio Observed / Unique Reflections (too) Low 35%  
RESPONSE: The crystal is very weakly diffracting, then are there weak data 
           and low quality of crystal.
;
_refine_special_details          
;
 
F4 F5 F6 and F4p F5p F6p are disordered over two sites with 
occupancies 0.70:0.30. F7 F8 F9 and F7p F8p F9p are 
disordered over two sites with occupancies 0.63:0.37.

The anisotropic ellipsoids of the atoms disordered  were 
elongated the EADP constraint commands in the SHELXL2014 software were used.
;



_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1706P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10203
_refine_ls_number_parameters     466
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.194
_refine_ls_R_factor_gt           0.1136
_refine_ls_wR_factor_ref         0.3413
_refine_ls_wR_factor_gt          0.2934
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_restrained_S_all      0.899
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.322
_refine_diff_density_min         -1.663
_refine_diff_density_rms         0.127

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.5 0.55293(3) 0.75 0.0635(4) Uani 1 2 d S T P . .
S1 S 0.64433(11) 0.59072(4) 0.78708(8) 0.0470(4) Uani 1 1 d . . . . .
S2 S 0.50906(11) 0.50698(5) 0.65634(8) 0.0484(4) Uani 1 1 d . . . . .
F1 F 0.5872(4) 0.67984(17) 1.0554(3) 0.1071(18) Uani 1 1 d . . . . .
F2 F 0.6553(4) 0.73847(16) 1.0597(3) 0.1101(18) Uani 1 1 d . . . . .
F3 F 0.7248(4) 0.69296(17) 1.1391(3) 0.1077(17) Uani 1 1 d . . . . .
N1 N 0.6100(3) 0.58710(14) 0.6131(3) 0.0478(12) Uani 1 1 d D . . . .
C1 C 0.6263(4) 0.64350(17) 0.7536(3) 0.0449(13) Uani 1 1 d . . . . .
C2 C 0.5839(4) 0.65385(17) 0.6781(3) 0.0458(14) Uani 1 1 d . . . . .
C3 C 0.5753(5) 0.69590(17) 0.6546(4) 0.0552(16) Uani 1 1 d . . . . .
H3 H 0.550418 0.702474 0.602675 0.066 Uiso 1 1 calc R U . . .
C4 C 0.6032(6) 0.7280(2) 0.7074(4) 0.073(2) Uani 1 1 d . . . . .
C5 C 0.6442(6) 0.7184(2) 0.7814(4) 0.071(2) Uani 1 1 d . . . . .
H5 H 0.664175 0.740763 0.816587 0.085 Uiso 1 1 calc R U . . .
C6 C 0.6583(5) 0.6768(2) 0.8076(4) 0.0594(17) Uani 1 1 d . . . . .
C7 C 0.7084(5) 0.66941(19) 0.8871(4) 0.0577(17) Uani 1 1 d . . . . .
C8 C 0.7972(5) 0.6493(2) 0.9148(4) 0.0656(18) Uani 1 1 d . . . . .
H8 H 0.823811 0.636848 0.881047 0.079 Uiso 1 1 calc R U . . .
C9 C 0.8458(6) 0.6477(2) 0.9905(4) 0.071(2) Uani 1 1 d . . . . .
C10 C 0.8064(6) 0.6626(2) 1.0422(4) 0.072(2) Uani 1 1 d . . . . .
H10 H 0.83875 0.659478 1.0946 0.086 Uiso 1 1 calc R U . . .
C11 C 0.7197(6) 0.6820(2) 1.0149(4) 0.070(2) Uani 1 1 d . . . . .
C12 C 0.6732(5) 0.6860(2) 0.9388(4) 0.0666(19) Uani 1 1 d . . . . .
H12 H 0.614482 0.70092 0.921489 0.08 Uiso 1 1 calc R U . . .
C13 C 0.5885(8) 0.7744(2) 0.6798(5) 0.111(4) Uani 1 1 d . . . . .
H13A H 0.645726 0.784304 0.670727 0.166 Uiso 1 1 calc R U . . .
H13B H 0.577076 0.792136 0.717995 0.166 Uiso 1 1 calc R U . . .
H13C H 0.533429 0.776085 0.633134 0.166 Uiso 1 1 calc R U . . .
C14 C 0.9407(7) 0.6287(4) 1.0172(5) 0.098(3) Uani 1 1 d D . . . .
C15 C 0.6696(7) 0.6996(3) 1.0649(5) 0.082(2) Uani 1 1 d . . . . .
C16 C 0.4606(4) 0.55109(18) 0.5247(3) 0.0451(14) Uani 1 1 d . . . . .
C17 C 0.5418(4) 0.62087(16) 0.6179(3) 0.0459(14) Uani 1 1 d . . . . .
H17A H 0.487292 0.607304 0.62733 0.055 Uiso 1 1 calc R U . . .
H17B H 0.516323 0.635229 0.568791 0.055 Uiso 1 1 calc R U . . .
C18 C 0.5648(5) 0.5592(2) 0.5434(3) 0.0557(16) Uani 1 1 d . . . . .
H18A H 0.574532 0.572821 0.499787 0.067 Uiso 1 1 calc R U . . .
H18B H 0.598665 0.531818 0.551652 0.067 Uiso 1 1 calc R U . . .
C19 C 0.4275(5) 0.52645(17) 0.5709(3) 0.0463(14) Uani 1 1 d . . . . .
C20 C 0.3971(5) 0.56649(18) 0.4565(3) 0.0515(15) Uani 1 1 d . . . . .
H20 H 0.421835 0.582766 0.42556 0.062 Uiso 1 1 calc R U . . .
C21 C 0.3020(5) 0.5591(2) 0.4330(3) 0.0591(17) Uani 1 1 d . . . . .
C22 C 0.2679(5) 0.5347(2) 0.4796(4) 0.0579(16) Uani 1 1 d . . . . .
H22 H 0.201537 0.52884 0.464671 0.07 Uiso 1 1 calc R U . . .
C23 C 0.3293(4) 0.51887(18) 0.5472(3) 0.0473(14) Uani 1 1 d . . . . .
C24 C 0.2826(4) 0.4922(2) 0.5903(3) 0.0494(15) Uani 1 1 d . . . . .
C25 C 0.3188(5) 0.45210(18) 0.6167(3) 0.0492(15) Uani 1 1 d . . . . .
H25 H 0.377337 0.442821 0.612779 0.059 Uiso 1 1 calc R U . . .
C26 C 0.2695(6) 0.4267(2) 0.6480(4) 0.071(2) Uani 1 1 d . . . . .
C27 C 0.1811(5) 0.4408(3) 0.6552(4) 0.067(2) Uani 1 1 d . . . . .
H27 H 0.146788 0.42298 0.677032 0.08 Uiso 1 1 calc R U . . .
C28 C 0.1488(5) 0.4786(3) 0.6311(3) 0.0601(17) Uani 1 1 d . . . . .
C29 C 0.1993(5) 0.5052(2) 0.5983(3) 0.0562(16) Uani 1 1 d . . . . .
H29 H 0.175088 0.532441 0.581642 0.067 Uiso 1 1 calc R U . . .
C30 C 0.2362(6) 0.5735(2) 0.3553(4) 0.077(2) Uani 1 1 d . . . . .
H30A H 0.255255 0.601693 0.344849 0.115 Uiso 1 1 calc R U . . .
H30B H 0.170087 0.574329 0.35415 0.115 Uiso 1 1 calc R U . . .
H30C H 0.241137 0.55376 0.31728 0.115 Uiso 1 1 calc R U . . .
C31 C 0.3055(9) 0.3853(3) 0.6758(6) 0.107(4) Uani 1 1 d D . . . .
C32 C 0.0564(6) 0.4936(3) 0.6369(5) 0.098(3) Uani 1 1 d D . . . .
C33 C 0.7019(4) 0.6064(2) 0.6115(4) 0.0577(17) Uani 1 1 d . . . . .
H33A H 0.686466 0.626142 0.568633 0.069 Uiso 1 1 calc R U . . .
H33B H 0.731045 0.623029 0.657893 0.069 Uiso 1 1 calc R U . . .
C34 C 0.7745(5) 0.5750(2) 0.6050(4) 0.0669(19) Uani 1 1 d . . . . .
H34 H 0.745295 0.557997 0.558348 0.08 Uiso 1 1 calc R U . . .
C35 C 0.8021(6) 0.5457(3) 0.6725(5) 0.094(3) Uani 1 1 d . . . . .
H35A H 0.832581 0.562016 0.718356 0.141 Uiso 1 1 calc R U . . .
H35B H 0.846818 0.524335 0.667382 0.141 Uiso 1 1 calc R U . . .
H35C H 0.744828 0.53186 0.675362 0.141 Uiso 1 1 calc R U . . .
C36 C 0.8616(7) 0.5991(4) 0.5994(7) 0.129(4) Uani 1 1 d . . . . .
H36A H 0.845314 0.61137 0.549304 0.194 Uiso 1 1 calc R U . . .
H36B H 0.91529 0.579615 0.608477 0.194 Uiso 1 1 calc R U . . .
H36C H 0.879378 0.621565 0.637053 0.194 Uiso 1 1 calc R U . . .
F4 F 0.9787(7) 0.6245(4) 1.0906(6) 0.123(2) Uani 0.703(8) 1 d . . P A 1
F5 F 1.0089(6) 0.6564(3) 1.0100(6) 0.123(2) Uani 0.703(8) 1 d . . P A 1
F6 F 0.9467(8) 0.5935(5) 0.9828(10) 0.123(2) Uani 0.703(8) 1 d . . P A 1
F7 F 0.3659(9) 0.3842(3) 0.7464(7) 0.1347(19) Uani 0.633(10) 1 d D . P B 1
F8 F 0.2598(9) 0.3553(3) 0.6956(9) 0.1347(19) Uani 0.633(10) 1 d D . P B 1
F9 F 0.3762(10) 0.3699(3) 0.6532(8) 0.1347(19) Uani 0.633(10) 1 d . . P B 1
F10 F 0.0580(7) 0.5365(4) 0.6450(7) 0.0974(15) Uani 0.597(17) 1 d D . P C 1
F11 F -0.0121(7) 0.4882(5) 0.5655(6) 0.0974(15) Uani 0.597(17) 1 d . . P C 1
F12 F 0.0376(7) 0.4796(5) 0.6947(6) 0.0974(15) Uani 0.597(17) 1 d D . P C 1
F4P F 0.9449(14) 0.5969(8) 1.0759(13) 0.123(2) Uani 0.297(8) 1 d . . P A 2
F5P F 1.0104(13) 0.6465(7) 1.0651(16) 0.123(2) Uani 0.297(8) 1 d D . P A 2
F6P F 0.968(2) 0.6017(13) 0.978(2) 0.123(2) Uani 0.297(8) 1 d . . P A 2
F7P F 0.3863(14) 0.3961(6) 0.7351(11) 0.1347(19) Uani 0.367(10) 1 d D . P B 2
F8P F 0.2313(14) 0.3670(5) 0.6898(16) 0.1347(19) Uani 0.367(10) 1 d D . P B 2
F9P F 0.3013(18) 0.3637(5) 0.6166(14) 0.1347(19) Uani 0.367(10) 1 d . . P B 2
F10P F 0.0619(10) 0.5310(6) 0.6728(9) 0.0974(15) Uani 0.403(17) 1 d D . P C 2
F11P F -0.0209(11) 0.4957(7) 0.5818(8) 0.0974(15) Uani 0.403(17) 1 d D . P C 2
F12P F 0.0203(11) 0.4642(7) 0.6723(8) 0.0974(15) Uani 0.403(17) 1 d . . P C 2
H1 H 0.613(7) 0.568(2) 0.652(3) 0.117 Uiso 1 1 d D U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 S2 2.3432(16) . ?
Mo1 S2 2.3432(16) 2_656 ?
Mo1 S1 2.3519(15) . ?
Mo1 S1 2.3520(15) 2_656 ?
S1 C1 1.780(6) . ?
S2 C19 1.770(6) . ?
F1 C15 1.337(9) . ?
F2 C15 1.251(10) . ?
F3 C15 1.382(9) . ?
N1 C17 1.505(7) . ?
N1 C33 1.514(7) . ?
N1 C18 1.544(8) . ?
N1 H1 0.94(2) . ?
C1 C2 1.393(8) . ?
C1 C6 1.438(8) . ?
C2 C3 1.400(8) . ?
C2 C17 1.517(8) . ?
C3 C4 1.392(9) . ?
C3 H3 0.95 . ?
C4 C5 1.359(9) . ?
C4 C13 1.555(10) . ?
C5 C6 1.402(9) . ?
C5 H5 0.95 . ?
C6 C7 1.456(9) . ?
C7 C12 1.370(9) . ?
C7 C8 1.400(9) . ?
C8 C9 1.372(10) . ?
C8 H8 0.95 . ?
C9 C10 1.393(11) . ?
C9 C14 1.459(13) . ?
C10 C11 1.363(11) . ?
C10 H10 0.95 . ?
C11 C12 1.376(10) . ?
C11 C15 1.507(11) . ?
C12 H12 0.95 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 F5P 1.256(16) . ?
C14 F6P 1.30(4) . ?
C14 F6 1.313(19) . ?
C14 F4 1.319(12) . ?
C14 F5 1.388(13) . ?
C14 F4P 1.49(3) . ?
C16 C19 1.389(8) . ?
C16 C20 1.404(8) . ?
C16 C18 1.493(8) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 C23 1.398(8) . ?
C20 C21 1.353(9) . ?
C20 H20 0.95 . ?
C21 C22 1.400(9) . ?
C21 C30 1.534(9) . ?
C22 C23 1.390(8) . ?
C22 H22 0.95 . ?
C23 C24 1.508(8) . ?
C24 C29 1.368(9) . ?
C24 C25 1.407(8) . ?
C25 C26 1.360(9) . ?
C25 H25 0.95 . ?
C26 C27 1.445(11) . ?
C26 C31 1.450(13) . ?
C27 C28 1.316(10) . ?
C27 H27 0.95 . ?
C28 C29 1.413(9) . ?
C28 C32 1.501(11) . ?
C29 H29 0.95 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 F8 1.299(12) . ?
C31 F9P 1.30(2) . ?
C31 F7 1.333(13) . ?
C31 F8P 1.356(16) . ?
C31 F9 1.361(15) . ?
C31 F7P 1.380(17) . ?
C32 F11P 1.263(14) . ?
C32 F12 1.304(11) . ?
C32 F10P 1.358(15) . ?
C32 F12P 1.37(2) . ?
C32 F10 1.370(13) . ?
C32 F11 1.399(15) . ?
C33 C34 1.510(9) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 C35 1.524(11) . ?
C34 C36 1.544(11) . ?
C34 H34 1 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?

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
S2 Mo1 S2 102.94(8) . 2_656 ?
S2 Mo1 S1 104.91(6) . . ?
S2 Mo1 S1 112.24(5) 2_656 . ?
S2 Mo1 S1 112.24(5) . 2_656 ?
S2 Mo1 S1 104.92(6) 2_656 2_656 ?
S1 Mo1 S1 118.61(8) . 2_656 ?
C1 S1 Mo1 111.33(19) . . ?
C19 S2 Mo1 106.12(19) . . ?
C17 N1 C33 110.5(4) . . ?
C17 N1 C18 111.0(5) . . ?
C33 N1 C18 110.2(5) . . ?
C17 N1 H1 105(6) . . ?
C33 N1 H1 118(6) . . ?
C18 N1 H1 102(6) . . ?
C2 C1 C6 118.9(5) . . ?
C2 C1 S1 123.3(4) . . ?
C6 C1 S1 117.8(5) . . ?
C1 C2 C3 120.8(5) . . ?
C1 C2 C17 122.4(5) . . ?
C3 C2 C17 116.7(5) . . ?
C4 C3 C2 119.9(6) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 119.8(6) . . ?
C5 C4 C13 121.5(7) . . ?
C3 C4 C13 118.6(7) . . ?
C4 C5 C6 122.6(7) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C1 117.9(6) . . ?
C5 C6 C7 118.9(6) . . ?
C1 C6 C7 123.2(6) . . ?
C12 C7 C8 117.1(7) . . ?
C12 C7 C6 119.8(7) . . ?
C8 C7 C6 122.8(7) . . ?
C9 C8 C7 119.9(7) . . ?
C9 C8 H8 120 . . ?
C7 C8 H8 120 . . ?
C8 C9 C10 122.0(7) . . ?
C8 C9 C14 118.5(8) . . ?
C10 C9 C14 119.5(7) . . ?
C11 C10 C9 117.5(7) . . ?
C11 C10 H10 121.2 . . ?
C9 C10 H10 121.2 . . ?
C10 C11 C12 120.6(8) . . ?
C10 C11 C15 122.7(8) . . ?
C12 C11 C15 116.7(8) . . ?
C7 C12 C11 122.6(8) . . ?
C7 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
C4 C13 H13A 109.5 . . ?
C4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
F5P C14 F6P 111.9(18) . . ?
F6 C14 F4 111.2(11) . . ?
F6 C14 F5 108.1(11) . . ?
F4 C14 F5 96.2(8) . . ?
F5P C14 C9 121.8(13) . . ?
F6P C14 C9 122.3(16) . . ?
F6 C14 C9 113.8(9) . . ?
F4 C14 C9 114.8(9) . . ?
F5 C14 C9 111.2(9) . . ?
F5P C14 F4P 87.3(17) . . ?
F6P C14 F4P 93(2) . . ?
C9 C14 F4P 108.9(11) . . ?
F2 C15 F1 109.2(8) . . ?
F2 C15 F3 104.9(6) . . ?
F1 C15 F3 105.1(7) . . ?
F2 C15 C11 115.2(7) . . ?
F1 C15 C11 112.0(6) . . ?
F3 C15 C11 109.7(8) . . ?
C19 C16 C20 120.4(5) . . ?
C19 C16 C18 121.1(5) . . ?
C20 C16 C18 118.4(5) . . ?
N1 C17 C2 115.2(5) . . ?
N1 C17 H17A 108.5 . . ?
C2 C17 H17A 108.5 . . ?
N1 C17 H17B 108.5 . . ?
C2 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C16 C18 N1 114.3(5) . . ?
C16 C18 H18A 108.7 . . ?
N1 C18 H18A 108.7 . . ?
C16 C18 H18B 108.7 . . ?
N1 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C16 C19 C23 117.2(5) . . ?
C16 C19 S2 119.7(5) . . ?
C23 C19 S2 123.2(4) . . ?
C21 C20 C16 122.8(6) . . ?
C21 C20 H20 118.6 . . ?
C16 C20 H20 118.6 . . ?
C20 C21 C22 117.2(6) . . ?
C20 C21 C30 121.0(6) . . ?
C22 C21 C30 121.5(6) . . ?
C23 C22 C21 121.2(6) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C19 121.2(5) . . ?
C22 C23 C24 115.1(5) . . ?
C19 C23 C24 123.6(5) . . ?
C29 C24 C25 119.0(6) . . ?
C29 C24 C23 120.1(6) . . ?
C25 C24 C23 120.6(5) . . ?
C26 C25 C24 119.6(6) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 120.6(7) . . ?
C25 C26 C31 120.7(8) . . ?
C27 C26 C31 118.8(7) . . ?
C28 C27 C26 119.1(6) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C27 C28 C29 120.8(7) . . ?
C27 C28 C32 120.0(7) . . ?
C29 C28 C32 119.2(7) . . ?
C24 C29 C28 121.0(6) . . ?
C24 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C21 C30 H30A 109.5 . . ?
C21 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C21 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
F8 C31 F7 86.0(11) . . ?
F9P C31 F8P 98.4(16) . . ?
F8 C31 F9 111.9(9) . . ?
F7 C31 F9 88.9(12) . . ?
F9P C31 F7P 127.1(16) . . ?
F8P C31 F7P 119.4(18) . . ?
F8 C31 C26 127.2(11) . . ?
F9P C31 C26 105.2(11) . . ?
F7 C31 C26 115.2(9) . . ?
F8P C31 C26 103.7(11) . . ?
F9 C31 C26 116.0(8) . . ?
F7P C31 C26 100.4(10) . . ?
F11P C32 F10P 104.4(13) . . ?
F11P C32 F12P 92.4(13) . . ?
F10P C32 F12P 108.4(9) . . ?
F12 C32 F10 104.2(8) . . ?
F12 C32 F11 118.6(10) . . ?
F10 C32 F11 102.1(10) . . ?
F11P C32 C28 123.7(10) . . ?
F12 C32 C28 115.2(9) . . ?
F10P C32 C28 114.7(9) . . ?
F12P C32 C28 110.4(10) . . ?
F10 C32 C28 110.1(8) . . ?
F11 C32 C28 105.7(8) . . ?
C34 C33 N1 114.5(5) . . ?
C34 C33 H33A 108.6 . . ?
N1 C33 H33A 108.6 . . ?
C34 C33 H33B 108.6 . . ?
N1 C33 H33B 108.6 . . ?
H33A C33 H33B 107.6 . . ?
C33 C34 C35 109.1(6) . . ?
C33 C34 C36 108.9(6) . . ?
C35 C34 C36 111.8(7) . . ?
C33 C34 H34 109 . . ?
C35 C34 H34 109 . . ?
C36 C34 H34 109 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 S1 C1 C2 -56.5(5) . . . . ?
Mo1 S1 C1 C6 124.3(4) . . . . ?
C6 C1 C2 C3 2.0(9) . . . . ?
S1 C1 C2 C3 -177.2(5) . . . . ?
C6 C1 C2 C17 -175.5(5) . . . . ?
S1 C1 C2 C17 5.3(8) . . . . ?
C1 C2 C3 C4 -4.4(10) . . . . ?
C17 C2 C3 C4 173.3(6) . . . . ?
C2 C3 C4 C5 4.1(11) . . . . ?
C2 C3 C4 C13 -177.3(7) . . . . ?
C3 C4 C5 C6 -1.4(13) . . . . ?
C13 C4 C5 C6 -180.0(8) . . . . ?
C4 C5 C6 C1 -1.0(11) . . . . ?
C4 C5 C6 C7 176.1(7) . . . . ?
C2 C1 C6 C5 0.7(9) . . . . ?
S1 C1 C6 C5 179.9(5) . . . . ?
C2 C1 C6 C7 -176.2(6) . . . . ?
S1 C1 C6 C7 3.0(9) . . . . ?
C5 C6 C7 C12 58.8(9) . . . . ?
C1 C6 C7 C12 -124.3(7) . . . . ?
C5 C6 C7 C8 -114.6(8) . . . . ?
C1 C6 C7 C8 62.3(9) . . . . ?
C12 C7 C8 C9 -1.3(9) . . . . ?
C6 C7 C8 C9 172.3(6) . . . . ?
C7 C8 C9 C10 5.1(10) . . . . ?
C7 C8 C9 C14 -176.4(7) . . . . ?
C8 C9 C10 C11 -4.6(11) . . . . ?
C14 C9 C10 C11 176.9(8) . . . . ?
C9 C10 C11 C12 0.5(10) . . . . ?
C9 C10 C11 C15 -179.8(7) . . . . ?
C8 C7 C12 C11 -2.8(9) . . . . ?
C6 C7 C12 C11 -176.6(6) . . . . ?
C10 C11 C12 C7 3.3(10) . . . . ?
C15 C11 C12 C7 -176.5(6) . . . . ?
C8 C9 C14 F5P 132(2) . . . . ?
C10 C9 C14 F5P -50(2) . . . . ?
C8 C9 C14 F6P -24(2) . . . . ?
C10 C9 C14 F6P 155(2) . . . . ?
C8 C9 C14 F6 -43.8(14) . . . . ?
C10 C9 C14 F6 134.8(11) . . . . ?
C8 C9 C14 F4 -173.5(9) . . . . ?
C10 C9 C14 F4 5.1(14) . . . . ?
C8 C9 C14 F5 78.7(10) . . . . ?
C10 C9 C14 F5 -102.8(10) . . . . ?
C8 C9 C14 F4P -129.4(12) . . . . ?
C10 C9 C14 F4P 49.2(14) . . . . ?
C10 C11 C15 F2 118.1(9) . . . . ?
C12 C11 C15 F2 -62.2(9) . . . . ?
C10 C11 C15 F1 -116.3(9) . . . . ?
C12 C11 C15 F1 63.4(10) . . . . ?
C10 C11 C15 F3 0.0(10) . . . . ?
C12 C11 C15 F3 179.7(6) . . . . ?
C33 N1 C17 C2 -49.0(6) . . . . ?
C18 N1 C17 C2 -171.6(5) . . . . ?
C1 C2 C17 N1 -57.8(7) . . . . ?
C3 C2 C17 N1 124.6(6) . . . . ?
C19 C16 C18 N1 -68.4(7) . . . . ?
C20 C16 C18 N1 116.1(6) . . . . ?
C17 N1 C18 C16 -36.6(7) . . . . ?
C33 N1 C18 C16 -159.3(5) . . . . ?
C20 C16 C19 C23 -1.5(8) . . . . ?
C18 C16 C19 C23 -176.9(5) . . . . ?
C20 C16 C19 S2 179.5(4) . . . . ?
C18 C16 C19 S2 4.1(7) . . . . ?
Mo1 S2 C19 C16 98.2(4) . . . . ?
Mo1 S2 C19 C23 -80.7(5) . . . . ?
C19 C16 C20 C21 1.3(9) . . . . ?
C18 C16 C20 C21 176.8(5) . . . . ?
C16 C20 C21 C22 -0.6(9) . . . . ?
C16 C20 C21 C30 -175.0(6) . . . . ?
C20 C21 C22 C23 0.3(9) . . . . ?
C30 C21 C22 C23 174.6(6) . . . . ?
C21 C22 C23 C19 -0.6(10) . . . . ?
C21 C22 C23 C24 -178.5(6) . . . . ?
C16 C19 C23 C22 1.2(8) . . . . ?
S2 C19 C23 C22 -179.9(5) . . . . ?
C16 C19 C23 C24 179.0(5) . . . . ?
S2 C19 C23 C24 -2.1(8) . . . . ?
C22 C23 C24 C29 -45.1(8) . . . . ?
C19 C23 C24 C29 137.0(6) . . . . ?
C22 C23 C24 C25 129.1(6) . . . . ?
C19 C23 C24 C25 -48.8(8) . . . . ?
C29 C24 C25 C26 1.6(9) . . . . ?
C23 C24 C25 C26 -172.7(6) . . . . ?
C24 C25 C26 C27 -0.8(10) . . . . ?
C24 C25 C26 C31 -179.9(7) . . . . ?
C25 C26 C27 C28 -0.1(10) . . . . ?
C31 C26 C27 C28 179.0(8) . . . . ?
C26 C27 C28 C29 0.2(10) . . . . ?
C26 C27 C28 C32 179.1(6) . . . . ?
C25 C24 C29 C28 -1.4(9) . . . . ?
C23 C24 C29 C28 172.8(5) . . . . ?
C27 C28 C29 C24 0.5(9) . . . . ?
C32 C28 C29 C24 -178.3(6) . . . . ?
C25 C26 C31 F8 -168.0(11) . . . . ?
C27 C26 C31 F8 12.9(16) . . . . ?
C25 C26 C31 F9P -66.6(15) . . . . ?
C27 C26 C31 F9P 114.3(13) . . . . ?
C25 C26 C31 F7 86.9(11) . . . . ?
C27 C26 C31 F7 -92.1(11) . . . . ?
C25 C26 C31 F8P -169.5(15) . . . . ?
C27 C26 C31 F8P 11.5(17) . . . . ?
C25 C26 C31 F9 -15.0(14) . . . . ?
C27 C26 C31 F9 166.0(10) . . . . ?
C25 C26 C31 F7P 66.6(13) . . . . ?
C27 C26 C31 F7P -112.4(12) . . . . ?
C27 C28 C32 F11P -104.4(15) . . . . ?
C29 C28 C32 F11P 74.5(15) . . . . ?
C27 C28 C32 F12 32.8(13) . . . . ?
C29 C28 C32 F12 -148.4(10) . . . . ?
C27 C28 C32 F10P 126.1(12) . . . . ?
C29 C28 C32 F10P -55.1(13) . . . . ?
C27 C28 C32 F12P 3.2(13) . . . . ?
C29 C28 C32 F12P -178.0(10) . . . . ?
C27 C28 C32 F10 150.3(9) . . . . ?
C29 C28 C32 F10 -30.9(11) . . . . ?
C27 C28 C32 F11 -100.2(11) . . . . ?
C29 C28 C32 F11 78.7(11) . . . . ?
C17 N1 C33 C34 -178.7(5) . . . . ?
C18 N1 C33 C34 -55.7(7) . . . . ?
N1 C33 C34 C35 -60.9(8) . . . . ?
N1 C33 C34 C36 176.8(7) . . . . ?



# END of CIF
