# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_ic17485
_database_code_depnum_ccdc_archive 'CCDC 1536698'
_audit_update_record             
;
2017-03-08 deposited with the CCDC.
2017-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H24 Cl4 Mo2 N10 Ni O4 S2'
_chemical_formula_weight         1117.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.4015(15)
_cell_length_b                   9.1595(12)
_cell_length_c                   40.310(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.2269(11)
_cell_angle_gamma                90
_cell_volume                     4209.7(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9963
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      25.36

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_F_000             2216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    1.435
_shelx_estimated_absorpt_T_min   0.762
_shelx_estimated_absorpt_T_max   0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6786
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20655
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         2.280
_diffrn_reflns_theta_max         25.403
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7705
_reflns_number_gt                6476
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1134P)²+48.8679P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7705
_refine_ls_number_parameters     566
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0775
_refine_ls_wR_factor_ref         0.2359
_refine_ls_wR_factor_gt          0.2273
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.3979(3) 0.7674(3) 0.15854(12) 0.0268(6) Uani 0.522(5) 1 d . . P A 1
Mo2 Mo 0.5094(4) 0.7781(7) 0.11861(13) 0.0192(6) Uani 0.522(5) 1 d . U P A 1
Ni1 Ni 0.6683(9) 0.7856(4) 0.07034(8) 0.0218(9) Uani 0.522(5) 1 d . . P A 1
Mo1' Mo 0.6553(7) 0.7905(3) 0.07573(6) 0.0268(6) Uani 0.478(5) 1 d . . P A 2
Mo2' Mo 0.5346(4) 0.7778(8) 0.11405(15) 0.0192(6) Uani 0.478(5) 1 d . . P A 2
Ni1' Ni 0.3672(5) 0.7671(4) 0.15835(17) 0.0218(9) Uani 0.478(5) 1 d . . P A 2
S1 S 0.9954(2) 0.7632(3) -0.00391(6) 0.0535(6) Uani 1 1 d . . . . .
S2 S 0.0483(7) 0.8107(9) 0.2344(2) 0.0721(17) Uani 0.522(5) 1 d . U P A 1
S2' S 0.0812(8) 0.7641(10) 0.2427(2) 0.0721(17) Uani 0.478(5) 1 d . . P A 2
O1 O 0.3420(5) 0.5566(6) 0.14505(12) 0.0382(13) Uani 1 1 d . . . . .
O2 O 0.4333(5) 0.9777(6) 0.17280(13) 0.0405(13) Uani 1 1 d . . . . .
O3 O 0.5357(4) 0.8724(5) 0.04160(11) 0.0250(10) Uani 1 1 d . . . . .
O4 O 0.7861(5) 0.7099(6) 0.10572(14) 0.0379(13) Uani 1 1 d . . . . .
N1 N 0.6045(6) 0.5700(6) 0.05885(14) 0.0290(13) Uani 1 1 d . . . . .
N2 N 0.4734(5) 0.5610(6) 0.10277(13) 0.0265(12) Uani 1 1 d . . . . .
N3 N 0.6998(5) 1.0108(6) 0.08781(15) 0.0305(13) Uani 1 1 d . . . . .
N4 N 0.5668(6) 0.9953(6) 0.13112(14) 0.0310(13) Uani 1 1 d . . . . .
N5 N 0.2556(6) 0.8514(7) 0.12316(15) 0.0346(14) Uani 1 1 d . . . . .
N6 N 0.3957(5) 0.8633(6) 0.08204(13) 0.0225(11) Uani 1 1 d . . . . .
N7 N 0.5205(8) 0.6766(7) 0.19076(15) 0.0460(19) Uani 1 1 d . . . . .
N8 N 0.6549(6) 0.6951(6) 0.14853(15) 0.0344(15) Uani 1 1 d . . . . .
N9 N 0.7969(5) 0.7939(7) 0.03585(15) 0.0303(14) Uani 1 1 d . . . . .
N10 N 0.2555(9) 0.7634(9) 0.19796(19) 0.055(2) Uani 1 1 d . . . . .
C1 C 0.6475(9) 0.5076(9) 0.0314(2) 0.047(2) Uani 1 1 d . . . . .
H1 H 0.7059 0.5594 0.0195 0.056 Uiso 1 1 calc R U . . .
C2 C 0.6127(10) 0.3727(11) 0.0192(2) 0.062(3) Uani 1 1 d . . . . .
H2 H 0.6465 0.3342 -0.0004 0.074 Uiso 1 1 calc R U . . .
C3 C 0.5291(10) 0.2962(10) 0.0359(3) 0.059(3) Uani 1 1 d . . . . .
H3 H 0.5029 0.2044 0.0278 0.071 Uiso 1 1 calc R U . . .
C4 C 0.4828(8) 0.3536(8) 0.0649(2) 0.0414(19) Uani 1 1 d . . . . .
C5 C 0.5199(7) 0.4945(8) 0.07540(17) 0.0300(15) Uani 1 1 d . . . . .
C6 C 0.3975(9) 0.2815(8) 0.0847(2) 0.047(2) Uani 1 1 d . . . . .
H6 H 0.3719 0.1863 0.0788 0.056 Uiso 1 1 calc R U . . .
C7 C 0.3526(8) 0.3463(8) 0.1118(2) 0.0409(19) Uani 1 1 d . . . . .
H7 H 0.2972 0.2960 0.1252 0.049 Uiso 1 1 calc R U . . .
C8 C 0.3886(7) 0.4914(8) 0.12059(17) 0.0315(16) Uani 1 1 d . . . . .
C9 C 0.7774(7) 1.0879(9) 0.0698(2) 0.0430(19) Uani 1 1 d . . . . .
H9 H 0.8119 1.0428 0.0510 0.052 Uiso 1 1 calc R U . . .
C10 C 0.8095(9) 1.2307(9) 0.0775(3) 0.057(3) Uani 1 1 d . . . . .
H10 H 0.8632 1.2828 0.0640 0.068 Uiso 1 1 calc R U . . .
C11 C 0.7611(9) 1.2946(9) 0.1053(3) 0.059(3) Uani 1 1 d . . . . .
H11 H 0.7846 1.3901 0.1117 0.071 Uiso 1 1 calc R U . . .
C12 C 0.6782(9) 1.2202(9) 0.1241(3) 0.051(2) Uani 1 1 d . . . . .
C13 C 0.6487(7) 1.0751(8) 0.1142(2) 0.0336(17) Uani 1 1 d . . . . .
C14 C 0.6222(10) 1.2747(10) 0.1529(3) 0.058(3) Uani 1 1 d . . . . .
H14 H 0.6426 1.3691 0.1608 0.069 Uiso 1 1 calc R U . . .
C15 C 0.5423(9) 1.1980(10) 0.1691(2) 0.052(2) Uani 1 1 d . . . . .
H15 H 0.5054 1.2382 0.1881 0.062 Uiso 1 1 calc R U . . .
C16 C 0.5113(8) 1.0532(8) 0.15786(19) 0.0382(18) Uani 1 1 d . . . . .
C17 C 0.1429(8) 0.8676(12) 0.1323(2) 0.056(2) Uani 1 1 d . . . . .
H17 H 0.1227 0.8453 0.1546 0.067 Uiso 1 1 calc R U . . .
C18 C 0.0546(8) 0.9149(14) 0.1112(3) 0.064(3) Uani 1 1 d . . . . .
H18 H -0.0241 0.9197 0.1187 0.077 Uiso 1 1 calc R U . . .
C19 C 0.0817(7) 0.9550(12) 0.0792(2) 0.050(2) Uani 1 1 d . . . . .
H19 H 0.0233 0.9928 0.0647 0.060 Uiso 1 1 calc R U . . .
C20 C 0.1978(7) 0.9384(8) 0.06881(19) 0.0335(16) Uani 1 1 d . . . . .
C21 C 0.2815(6) 0.8859(7) 0.09110(17) 0.0266(14) Uani 1 1 d . . . . .
C22 C 0.2335(6) 0.9725(8) 0.03584(17) 0.0311(16) Uani 1 1 d . . . . .
H22 H 0.1781 1.0081 0.0201 0.037 Uiso 1 1 calc R U . . .
C23 C 0.3478(6) 0.9535(7) 0.02702(17) 0.0270(14) Uani 1 1 d . . . . .
H23 H 0.3730 0.9795 0.0054 0.032 Uiso 1 1 calc R U . . .
C24 C 0.4296(6) 0.8948(7) 0.05028(15) 0.0220(13) Uani 1 1 d . . . . .
C25 C 0.4907(12) 0.6304(11) 0.2217(2) 0.066(3) Uani 1 1 d . . . . .
H25 H 0.4120 0.6410 0.2289 0.079 Uiso 1 1 calc R U . . .
C26 C 0.5737(13) 0.5673(12) 0.2432(2) 0.075(4) Uani 1 1 d . . . . .
H26 H 0.5513 0.5372 0.2648 0.090 Uiso 1 1 calc R U . . .
C27 C 0.6879(13) 0.5492(12) 0.2328(2) 0.074(4) Uani 1 1 d . . . . .
H27 H 0.7439 0.5044 0.2470 0.089 Uiso 1 1 calc R U . . .
C28 C 0.7211(11) 0.5966(10) 0.2015(2) 0.057(3) Uani 1 1 d . . . . .
C29 C 0.6318(9) 0.6567(8) 0.18062(19) 0.042(2) Uani 1 1 d . . . . .
C30 C 0.8364(10) 0.5835(11) 0.1885(2) 0.060(3) Uani 1 1 d . . . . .
H30 H 0.8980 0.5467 0.2021 0.072 Uiso 1 1 calc R U . . .
C31 C 0.8578(9) 0.6230(10) 0.1573(2) 0.053(2) Uani 1 1 d . . . . .
H31 H 0.9351 0.6143 0.1489 0.064 Uiso 1 1 calc R U . . .
C32 C 0.7650(8) 0.6790(8) 0.1360(2) 0.0397(19) Uani 1 1 d . . . . .
C33 C 0.8767(8) 0.7757(8) 0.0197(2) 0.039(2) Uani 1 1 d . . . . .
C34 C 0.1812(10) 0.7718(10) 0.2142(2) 0.052(2) Uani 1 1 d . . . . .
C35 C 0.0714(6) 0.5398(12) 0.0630(2) 0.072(3) Uani 1 1 d D . . . .
H35A H 0.0367 0.6374 0.0669 0.087 Uiso 1 1 calc R U . . .
H35B H 0.0260 0.4918 0.0451 0.087 Uiso 1 1 calc R U . . .
Cl1 Cl 0.2174(2) 0.5603(3) 0.05037(7) 0.0677(7) Uani 1 1 d D . . . .
Cl2 Cl 0.0607(3) 0.4366(5) 0.09918(8) 0.0879(10) Uani 1 1 d D . . . .
C36 C 0.1530(14) 0.514(3) 0.2826(3) 0.084(6) Uani 0.440(3) 1 d D U P B 1
H36A H 0.1386 0.6163 0.2760 0.100 Uiso 0.440(3) 1 calc R U P B 1
H36B H 0.0908 0.4509 0.2731 0.100 Uiso 0.440(3) 1 calc R U P B 1
Cl3 Cl 0.2922(8) 0.4556(9) 0.2705(3) 0.115(3) Uani 0.440(3) 1 d D . P B 1
Cl4 Cl 0.1605(9) 0.4963(11) 0.3252(2) 0.107(2) Uani 0.440(3) 1 d D . P B 1
C36' C 0.1333(16) 0.3447(18) 0.1879(8) 0.084(6) Uani 0.375(3) 1 d D . P C 2
H36C H 0.1676 0.4260 0.1749 0.100 Uiso 0.375(3) 1 calc R U P C 2
H36D H 0.1115 0.3809 0.2101 0.100 Uiso 0.375(3) 1 calc R U P C 2
Cl3' Cl 0.2297(8) 0.1986(11) 0.1906(3) 0.115(3) Uani 0.375(3) 1 d D . P C 2
Cl4' Cl 0.0097(9) 0.2672(13) 0.1669(3) 0.107(2) Uani 0.375(3) 1 d D . P C 2
C36" C 0.148(4) 0.406(2) 0.1916(14) 0.084(6) Uani 0.185(3) 1 d D . P D 3
H36E H 0.1842 0.4623 0.1732 0.100 Uiso 0.185(3) 1 calc R U P D 3
H36F H 0.0921 0.4709 0.2033 0.100 Uiso 0.185(3) 1 calc R U P D 3
Cl3" Cl 0.2554(16) 0.345(2) 0.2188(5) 0.115(3) Uani 0.185(3) 1 d D . P D 3
Cl4" Cl 0.076(2) 0.253(3) 0.1761(5) 0.107(2) Uani 0.185(3) 1 d D . P D 3


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O2 2.050(6) . ?
Mo1 Mo2 2.057(8) . ?
Mo1 N7 2.078(8) . ?
Mo1 O1 2.104(6) . ?
Mo1 N10 2.277(10) . ?
Mo1 N5 2.290(7) . ?
Mo2 N6 2.109(8) . ?
Mo2 N2 2.128(8) . ?
Mo2 N4 2.154(9) . ?
Mo2 N8 2.183(9) . ?
Mo2 Ni1 2.664(10) . ?
Ni1 N9 2.027(10) . ?
Ni1 O3 2.061(9) . ?
Ni1 O4 2.074(9) . ?
Ni1 N1 2.154(8) . ?
Ni1 N3 2.208(7) . ?
Mo1' O4 2.053(8) . ?
Mo1' O3 2.074(8) . ?
Mo1' Mo2' 2.076(8) . ?
Mo1' N3 2.136(7) . ?
Mo1' N1 2.207(7) . ?
Mo1' N9 2.284(8) . ?
Mo2' N8 2.091(9) . ?
Mo2' N4 2.139(9) . ?
Mo2' N2 2.153(9) . ?
Mo2' N6 2.184(8) . ?
Mo2' Ni1' 2.621(10) . ?
Ni1' O1 2.021(7) . ?
Ni1' N10 2.046(11) . ?
Ni1' N5 2.053(8) . ?
Ni1' O2 2.151(7) . ?
Ni1' N7 2.331(8) . ?
S1 C33 1.661(10) . ?
S2 C34 1.759(14) . ?
S2' C34 1.622(14) . ?
O1 C8 1.271(9) . ?
O2 C16 1.279(10) . ?
O3 C24 1.277(8) . ?
O4 C32 1.276(10) . ?
N1 C1 1.340(10) . ?
N1 C5 1.363(9) . ?
N2 C8 1.364(9) . ?
N2 C5 1.369(9) . ?
N3 C9 1.347(10) . ?
N3 C13 1.351(10) . ?
N4 C16 1.359(10) . ?
N4 C13 1.369(10) . ?
N5 C17 1.346(11) . ?
N5 C21 1.364(9) . ?
N6 C24 1.369(8) . ?
N6 C21 1.370(9) . ?
N7 C29 1.347(12) . ?
N7 C25 1.361(11) . ?
N8 C32 1.364(11) . ?
N8 C29 1.367(10) . ?
N9 C33 1.133(11) . ?
N10 C34 1.076(13) . ?
C1 C2 1.387(12) . ?
C2 C3 1.363(13) . ?
C3 C4 1.386(12) . ?
C4 C5 1.422(10) . ?
C4 C6 1.425(12) . ?
C6 C7 1.346(12) . ?
C7 C8 1.435(10) . ?
C9 C10 1.393(12) . ?
C10 C11 1.382(15) . ?
C11 C12 1.391(14) . ?
C12 C14 1.417(14) . ?
C12 C13 1.427(10) . ?
C14 C15 1.326(14) . ?
C15 C16 1.446(11) . ?
C17 C18 1.386(14) . ?
C18 C19 1.375(13) . ?
C19 C20 1.399(11) . ?
C20 C21 1.394(10) . ?
C20 C22 1.426(10) . ?
C22 C23 1.364(10) . ?
C23 C24 1.425(9) . ?
C25 C26 1.404(15) . ?
C26 C27 1.379(17) . ?
C27 C28 1.389(15) . ?
C28 C30 1.421(16) . ?
C28 C29 1.428(12) . ?
C30 C31 1.333(14) . ?
C31 C32 1.455(11) . ?
C35 Cl2 1.742(6) . ?
C35 Cl1 1.753(6) . ?
C36 Cl4 1.728(10) . ?
C36 Cl3 1.745(10) . ?
C36' Cl3' 1.736(10) . ?
C36' Cl4' 1.788(10) . ?
C36" Cl3" 1.734(10) . ?
C36" Cl4" 1.742(10) . ?

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
O2 Mo1 Mo2 93.0(3) . . ?
O2 Mo1 N7 94.0(3) . . ?
Mo2 Mo1 N7 95.3(3) . . ?
O2 Mo1 O1 173.7(3) . . ?
Mo2 Mo1 O1 91.7(3) . . ?
N7 Mo1 O1 89.8(3) . . ?
O2 Mo1 N10 87.7(3) . . ?
Mo2 Mo1 N10 172.5(3) . . ?
N7 Mo1 N10 92.1(4) . . ?
O1 Mo1 N10 87.1(3) . . ?
O2 Mo1 N5 89.8(2) . . ?
Mo2 Mo1 N5 86.3(3) . . ?
N7 Mo1 N5 175.8(3) . . ?
O1 Mo1 N5 86.2(2) . . ?
N10 Mo1 N5 86.2(3) . . ?
Mo1 Mo2 N6 100.7(3) . . ?
Mo1 Mo2 N2 94.1(3) . . ?
N6 Mo2 N2 91.1(3) . . ?
Mo1 Mo2 N4 92.8(3) . . ?
N6 Mo2 N4 90.4(3) . . ?
N2 Mo2 N4 172.6(3) . . ?
Mo1 Mo2 N8 91.2(3) . . ?
N6 Mo2 N8 168.1(3) . . ?
N2 Mo2 N8 89.2(3) . . ?
N4 Mo2 N8 87.8(3) . . ?
Mo1 Mo2 Ni1 175.2(3) . . ?
N6 Mo2 Ni1 84.1(3) . . ?
N2 Mo2 Ni1 86.3(2) . . ?
N4 Mo2 Ni1 86.6(3) . . ?
N8 Mo2 Ni1 84.0(3) . . ?
N9 Ni1 O3 97.5(3) . . ?
N9 Ni1 O4 90.9(5) . . ?
O3 Ni1 O4 170.8(4) . . ?
N9 Ni1 N1 97.6(3) . . ?
O3 Ni1 N1 89.2(4) . . ?
O4 Ni1 N1 93.4(3) . . ?
N9 Ni1 N3 93.8(4) . . ?
O3 Ni1 N3 86.4(3) . . ?
O4 Ni1 N3 89.4(3) . . ?
N1 Ni1 N3 168.3(5) . . ?
N9 Ni1 Mo2 176.4(4) . . ?
O3 Ni1 Mo2 85.5(4) . . ?
O4 Ni1 Mo2 86.0(2) . . ?
N1 Ni1 Mo2 84.5(3) . . ?
N3 Ni1 Mo2 84.3(3) . . ?
O4 Mo1' O3 174.2(4) . . ?
O4 Mo1' Mo2' 91.4(3) . . ?
O3 Mo1' Mo2' 94.5(4) . . ?
O4 Mo1' N3 91.9(3) . . ?
O3 Mo1' N3 87.9(2) . . ?
Mo2' Mo1' N3 92.3(3) . . ?
O4 Mo1' N1 92.4(3) . . ?
O3 Mo1' N1 87.5(3) . . ?
Mo2' Mo1' N1 90.2(3) . . ?
N3 Mo1' N1 174.9(3) . . ?
O4 Mo1' N9 84.6(4) . . ?
O3 Mo1' N9 89.6(2) . . ?
Mo2' Mo1' N9 175.8(4) . . ?
N3 Mo1' N9 88.8(3) . . ?
N1 Mo1' N9 88.9(2) . . ?
Mo1' Mo2' N8 94.6(3) . . ?
Mo1' Mo2' N4 94.2(3) . . ?
N8 Mo2' N4 90.7(3) . . ?
Mo1' Mo2' N2 96.3(3) . . ?
N8 Mo2' N2 91.0(4) . . ?
N4 Mo2' N2 169.2(3) . . ?
Mo1' Mo2' N6 91.2(3) . . ?
N8 Mo2' N6 174.2(3) . . ?
N4 Mo2' N6 88.8(3) . . ?
N2 Mo2' N6 88.4(3) . . ?
Mo1' Mo2' Ni1' 174.7(4) . . ?
N8 Mo2' Ni1' 90.6(3) . . ?
N4 Mo2' Ni1' 86.6(3) . . ?
N2 Mo2' Ni1' 82.7(3) . . ?
N6 Mo2' Ni1' 83.6(2) . . ?
O1 Ni1' N10 95.9(3) . . ?
O1 Ni1' N5 95.1(3) . . ?
N10 Ni1' N5 99.2(4) . . ?
O1 Ni1' O2 167.6(4) . . ?
N10 Ni1' O2 91.3(4) . . ?
N5 Ni1' O2 93.8(3) . . ?
O1 Ni1' N7 85.1(3) . . ?
N10 Ni1' N7 91.4(4) . . ?
N5 Ni1' N7 169.3(5) . . ?
O2 Ni1' N7 84.6(3) . . ?
O1 Ni1' Mo2' 87.6(3) . . ?
N10 Ni1' Mo2' 171.6(4) . . ?
N5 Ni1' Mo2' 88.1(3) . . ?
O2 Ni1' Mo2' 84.0(3) . . ?
N7 Ni1' Mo2' 81.3(3) . . ?
C8 O1 Ni1' 126.5(5) . . ?
C8 O1 Mo1 120.3(5) . . ?
C16 O2 Mo1 120.8(5) . . ?
C16 O2 Ni1' 127.0(5) . . ?
C24 O3 Ni1 127.0(4) . . ?
C24 O3 Mo1' 119.8(4) . . ?
C32 O4 Mo1' 120.2(6) . . ?
C32 O4 Ni1 127.4(6) . . ?
C1 N1 C5 116.7(6) . . ?
C1 N1 Ni1 116.4(5) . . ?
C5 N1 Ni1 126.8(5) . . ?
C1 N1 Mo1' 123.2(5) . . ?
C5 N1 Mo1' 119.9(5) . . ?
C8 N2 C5 119.6(6) . . ?
C8 N2 Mo2 114.5(5) . . ?
C5 N2 Mo2 125.6(5) . . ?
C8 N2 Mo2' 123.3(5) . . ?
C5 N2 Mo2' 117.0(5) . . ?
C9 N3 C13 118.8(7) . . ?
C9 N3 Mo1' 121.9(6) . . ?
C13 N3 Mo1' 119.3(5) . . ?
C9 N3 Ni1 115.1(6) . . ?
C13 N3 Ni1 126.1(5) . . ?
C16 N4 C13 120.4(6) . . ?
C16 N4 Mo2' 122.6(5) . . ?
C13 N4 Mo2' 117.0(5) . . ?
C16 N4 Mo2 113.8(5) . . ?
C13 N4 Mo2 125.7(5) . . ?
C17 N5 C21 116.4(7) . . ?
C17 N5 Ni1' 116.2(6) . . ?
C21 N5 Ni1' 127.3(5) . . ?
C17 N5 Mo1 122.8(6) . . ?
C21 N5 Mo1 120.8(5) . . ?
C24 N6 C21 119.3(6) . . ?
C24 N6 Mo2 123.8(5) . . ?
C21 N6 Mo2 116.9(4) . . ?
C24 N6 Mo2' 114.9(5) . . ?
C21 N6 Mo2' 125.8(4) . . ?
C29 N7 C25 118.3(9) . . ?
C29 N7 Mo1 119.7(5) . . ?
C25 N7 Mo1 121.9(8) . . ?
C29 N7 Ni1' 125.7(5) . . ?
C25 N7 Ni1' 115.8(8) . . ?
C32 N8 C29 120.3(7) . . ?
C32 N8 Mo2' 113.3(5) . . ?
C29 N8 Mo2' 126.4(6) . . ?
C32 N8 Mo2 122.1(5) . . ?
C29 N8 Mo2 117.6(6) . . ?
C33 N9 Ni1 166.9(6) . . ?
C33 N9 Mo1' 167.0(6) . . ?
C34 N10 Ni1' 165.5(9) . . ?
C34 N10 Mo1 171.7(9) . . ?
N1 C1 C2 124.5(8) . . ?
C3 C2 C1 118.8(8) . . ?
C2 C3 C4 119.4(8) . . ?
C3 C4 C5 118.8(8) . . ?
C3 C4 C6 124.1(8) . . ?
C5 C4 C6 117.2(7) . . ?
N1 C5 N2 116.5(6) . . ?
N1 C5 C4 121.7(7) . . ?
N2 C5 C4 121.9(7) . . ?
C7 C6 C4 120.9(7) . . ?
C6 C7 C8 119.9(7) . . ?
O1 C8 N2 119.2(6) . . ?
O1 C8 C7 120.4(7) . . ?
N2 C8 C7 120.4(7) . . ?
N3 C9 C10 123.0(9) . . ?
C11 C10 C9 118.3(9) . . ?
C10 C11 C12 120.5(8) . . ?
C11 C12 C14 125.5(8) . . ?
C11 C12 C13 117.7(9) . . ?
C14 C12 C13 116.8(9) . . ?
N3 C13 N4 117.1(6) . . ?
N3 C13 C12 121.6(8) . . ?
N4 C13 C12 121.3(8) . . ?
C15 C14 C12 122.0(8) . . ?
C14 C15 C16 119.9(8) . . ?
O2 C16 N4 119.3(7) . . ?
O2 C16 C15 121.2(8) . . ?
N4 C16 C15 119.6(8) . . ?
N5 C17 C18 123.9(8) . . ?
C19 C18 C17 119.6(8) . . ?
C18 C19 C20 117.9(8) . . ?
C21 C20 C19 119.4(7) . . ?
C21 C20 C22 118.6(7) . . ?
C19 C20 C22 122.0(7) . . ?
N5 C21 N6 115.3(6) . . ?
N5 C21 C20 122.7(7) . . ?
N6 C21 C20 122.0(6) . . ?
C23 C22 C20 119.5(7) . . ?
C22 C23 C24 120.0(6) . . ?
O3 C24 N6 119.6(6) . . ?
O3 C24 C23 119.9(6) . . ?
N6 C24 C23 120.6(6) . . ?
N7 C25 C26 121.5(12) . . ?
C27 C26 C25 119.8(9) . . ?
C26 C27 C28 119.9(10) . . ?
C27 C28 C30 124.2(10) . . ?
C27 C28 C29 117.3(11) . . ?
C30 C28 C29 118.4(8) . . ?
N7 C29 N8 116.0(7) . . ?
N7 C29 C28 122.9(8) . . ?
N8 C29 C28 121.1(9) . . ?
C31 C30 C28 119.8(8) . . ?
C30 C31 C32 121.3(10) . . ?
O4 C32 N8 120.5(7) . . ?
O4 C32 C31 120.3(8) . . ?
N8 C32 C31 119.2(8) . . ?
N9 C33 S1 175.5(7) . . ?
N10 C34 S2' 170.1(11) . . ?
N10 C34 S2 167.9(10) . . ?
Cl2 C35 Cl1 111.8(5) . . ?
Cl4 C36 Cl3 102.0(9) . . ?
Cl3' C36' Cl4' 102.8(7) . . ?
Cl3" C36" Cl4" 107.3(9) . . ?

_refine_diff_density_max         2.416
_refine_diff_density_min         -1.507
_refine_diff_density_rms         0.176

####################################################################### 
# 
# 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_ic13584
_database_code_depnum_ccdc_archive 'CCDC 1479885'
_audit_update_record             
;
2017-03-08 deposited with the CCDC.
2017-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H34 Cl2 Mo2 N14 Ni S2'
_chemical_formula_weight         1132.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   11.9978(2)
_cell_length_b                   12.8594(2)
_cell_length_c                   16.6250(3)
_cell_angle_alpha                97.5181(11)
_cell_angle_beta                 105.8370(8)
_cell_angle_gamma                112.0839(8)
_cell_volume                     2206.79(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    29953
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            dark-green
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_F_000             1136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.249
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29946
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.771
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10086
_reflns_number_gt                6562
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'NONIUS COLLECT'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0678P)²+0.2160P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10086
_refine_ls_number_parameters     605
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1399
_refine_ls_wR_factor_gt          0.1252
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo -0.32569(3) 0.37601(3) 0.26277(2) 0.02851(12) Uani 1 1 d . . . . .
Mo2 Mo -0.49641(3) 0.23912(3) 0.25633(2) 0.02616(11) Uani 1 1 d . . . . .
Ni1 Ni -0.70391(5) 0.07087(5) 0.24431(4) 0.03060(15) Uani 1 1 d . . . . .
N1 N -0.3976(3) 0.3405(3) 0.1207(2) 0.0344(9) Uani 1 1 d . . . . .
N2 N -0.5585(3) 0.1705(3) 0.1197(2) 0.0316(9) Uani 1 1 d . . . . .
N3 N -0.6901(3) -0.0072(3) 0.1316(2) 0.0356(9) Uani 1 1 d . . . . .
N4 N -0.4160(3) 0.4956(3) 0.2605(2) 0.0293(8) Uani 1 1 d . . . . .
N5 N -0.6077(3) 0.3339(3) 0.2286(2) 0.0275(8) Uani 1 1 d . . . . .
N6 N -0.7939(3) 0.1615(3) 0.1723(2) 0.0296(8) Uani 1 1 d . . . . .
N7 N -0.2659(3) 0.4251(3) 0.4045(2) 0.0276(8) Uani 1 1 d . . . . .
N8 N -0.4696(3) 0.2924(3) 0.3899(2) 0.0263(8) Uani 1 1 d . . . . .
N9 N -0.6867(3) 0.1761(3) 0.3588(2) 0.0296(8) Uani 1 1 d . . . . .
N10 N -0.2351(3) 0.2548(3) 0.2620(2) 0.0296(8) Uani 1 1 d . . . . .
N11 N -0.4129(3) 0.1221(3) 0.2803(2) 0.0297(8) Uani 1 1 d . . . . .
N12 N -0.5849(3) 0.0048(3) 0.3153(2) 0.0328(9) Uani 1 1 d . . . . .
N13 N -0.1338(3) 0.5229(3) 0.2685(2) 0.0336(9) Uani 1 1 d . . . . .
N14 N -0.8720(3) -0.0626(3) 0.2317(3) 0.0392(10) Uani 1 1 d . . . . .
C1 C -0.3470(5) 0.4202(5) 0.0790(3) 0.0456(13) Uani 1 1 d . . . . .
H1 H -0.2665 0.4846 0.1109 0.055 Uiso 1 1 calc R U . . .
C2 C -0.4039(5) 0.4138(5) -0.0050(3) 0.0575(16) Uani 1 1 d . . . . .
H2 H -0.3632 0.4706 -0.0316 0.069 Uiso 1 1 calc R U . . .
C3 C -0.5232(5) 0.3222(5) -0.0512(3) 0.0574(15) Uani 1 1 d . . . . .
H3 H -0.5669 0.3167 -0.1098 0.069 Uiso 1 1 calc R U . . .
C4 C -0.5777(5) 0.2394(5) -0.0118(3) 0.0461(13) Uani 1 1 d . . . . .
H4 H -0.6602 0.1773 -0.0424 0.055 Uiso 1 1 calc R U . . .
C5 C -0.5113(4) 0.2471(4) 0.0734(3) 0.0354(11) Uani 1 1 d . . . . .
C6 C -0.6313(4) 0.0525(4) 0.0829(3) 0.0347(11) Uani 1 1 d . . . . .
C7 C -0.6376(4) -0.0086(4) 0.0030(3) 0.0456(13) Uani 1 1 d . . . . .
H7 H -0.6028 0.0331 -0.0341 0.055 Uiso 1 1 calc R U . . .
C8 C -0.6938(5) -0.1277(5) -0.0206(4) 0.0560(16) Uani 1 1 d . . . . .
H8 H -0.6969 -0.1682 -0.0738 0.067 Uiso 1 1 calc R U . . .
C9 C -0.7458(5) -0.1889(5) 0.0323(3) 0.0525(15) Uani 1 1 d . . . . .
H9 H -0.7818 -0.2714 0.0182 0.063 Uiso 1 1 calc R U . . .
C10 C -0.7433(4) -0.1250(4) 0.1068(3) 0.0447(13) Uani 1 1 d . . . . .
H10 H -0.7814 -0.1661 0.1430 0.054 Uiso 1 1 calc R U . . .
C11 C -0.3482(5) 0.6122(4) 0.2780(3) 0.0376(11) Uani 1 1 d . . . . .
H11 H -0.2594 0.6420 0.2859 0.045 Uiso 1 1 calc R U . . .
C12 C -0.4005(5) 0.6896(4) 0.2848(3) 0.0386(12) Uani 1 1 d . . . . .
H12 H -0.3498 0.7704 0.2946 0.046 Uiso 1 1 calc R U . . .
C13 C -0.5278(5) 0.6484(4) 0.2772(3) 0.0427(12) Uani 1 1 d . . . . .
H13 H -0.5653 0.7006 0.2844 0.051 Uiso 1 1 calc R U . . .
C14 C -0.5997(4) 0.5304(4) 0.2591(3) 0.0356(11) Uani 1 1 d . . . . .
H14 H -0.6874 0.5007 0.2540 0.043 Uiso 1 1 calc R U . . .
C15 C -0.5436(4) 0.4531(4) 0.2481(3) 0.0296(10) Uani 1 1 d . . . . .
C16 C -0.7347(4) 0.2749(4) 0.1730(3) 0.0305(10) Uani 1 1 d . . . . .
C17 C -0.7976(4) 0.3209(4) 0.1146(3) 0.0365(11) Uani 1 1 d . . . . .
H17 H -0.7547 0.3999 0.1147 0.044 Uiso 1 1 calc R U . . .
C18 C -0.9193(4) 0.2547(4) 0.0573(3) 0.0419(12) Uani 1 1 d . . . . .
H18 H -0.9615 0.2869 0.0181 0.050 Uiso 1 1 calc R U . . .
C19 C -0.9799(4) 0.1399(4) 0.0574(3) 0.0381(11) Uani 1 1 d . . . . .
H19 H -1.0651 0.0917 0.0188 0.046 Uiso 1 1 calc R U . . .
C20 C -0.9145(4) 0.0970(4) 0.1145(3) 0.0347(11) Uani 1 1 d . . . . .
H20 H -0.9562 0.0175 0.1134 0.042 Uiso 1 1 calc R U . . .
C21 C -0.1472(4) 0.5084(4) 0.4544(3) 0.0331(10) Uani 1 1 d . . . . .
H21 H -0.0899 0.5454 0.4264 0.040 Uiso 1 1 calc R U . . .
C22 C -0.1059(4) 0.5418(4) 0.5424(3) 0.0434(12) Uani 1 1 d . . . . .
H22 H -0.0232 0.6029 0.5746 0.052 Uiso 1 1 calc R U . . .
C23 C -0.1866(5) 0.4848(4) 0.5842(3) 0.0453(13) Uani 1 1 d . . . . .
H23 H -0.1585 0.5045 0.6457 0.054 Uiso 1 1 calc R U . . .
C24 C -0.3071(4) 0.4001(4) 0.5362(3) 0.0323(10) Uani 1 1 d . . . . .
H24 H -0.3623 0.3592 0.5642 0.039 Uiso 1 1 calc R U . . .
C25 C -0.3489(4) 0.3738(3) 0.4454(3) 0.0266(9) Uani 1 1 d . . . . .
C26 C -0.5773(4) 0.2705(4) 0.4129(3) 0.0285(10) Uani 1 1 d . . . . .
C27 C -0.5847(4) 0.3436(4) 0.4806(3) 0.0323(10) Uani 1 1 d . . . . .
H27 H -0.5100 0.4110 0.5169 0.039 Uiso 1 1 calc R U . . .
C28 C -0.6969(5) 0.3186(4) 0.4942(3) 0.0407(12) Uani 1 1 d . . . . .
H28 H -0.7001 0.3668 0.5411 0.049 Uiso 1 1 calc R U . . .
C29 C -0.8064(5) 0.2234(4) 0.4402(3) 0.0437(12) Uani 1 1 d . . . . .
H29 H -0.8863 0.2055 0.4483 0.052 Uiso 1 1 calc R U . . .
C30 C -0.7967(5) 0.1548(4) 0.3739(3) 0.0409(12) Uani 1 1 d . . . . .
H30 H -0.8721 0.0885 0.3369 0.049 Uiso 1 1 calc R U . . .
C31 C -0.1216(4) 0.2817(4) 0.2480(3) 0.0376(11) Uani 1 1 d . . . . .
H31 H -0.0743 0.3593 0.2468 0.045 Uiso 1 1 calc R U . . .
C32 C -0.0726(5) 0.2036(5) 0.2357(3) 0.0492(14) Uani 1 1 d . . . . .
H32 H 0.0087 0.2277 0.2288 0.059 Uiso 1 1 calc R U . . .
C33 C -0.1420(5) 0.0888(5) 0.2332(3) 0.0486(13) Uani 1 1 d . . . . .
H33 H -0.1114 0.0321 0.2221 0.058 Uiso 1 1 calc R U . . .
C34 C -0.2559(5) 0.0591(4) 0.2474(3) 0.0412(12) Uani 1 1 d . . . . .
H34 H -0.3057 -0.0194 0.2451 0.049 Uiso 1 1 calc R U . . .
C35 C -0.3004(4) 0.1440(4) 0.2653(3) 0.0310(10) Uani 1 1 d . . . . .
C36 C -0.4607(4) 0.0389(4) 0.3223(3) 0.0320(10) Uani 1 1 d . . . . .
C37 C -0.3857(5) -0.0051(4) 0.3766(3) 0.0388(11) Uani 1 1 d . . . . .
H37 H -0.2986 0.0173 0.3816 0.047 Uiso 1 1 calc R U . . .
C38 C -0.4383(5) -0.0795(4) 0.4218(3) 0.0432(12) Uani 1 1 d . . . . .
H38 H -0.3871 -0.1068 0.4594 0.052 Uiso 1 1 calc R U . . .
C39 C -0.5670(5) -0.1152(4) 0.4125(3) 0.0418(12) Uani 1 1 d . . . . .
H39 H -0.6062 -0.1692 0.4416 0.050 Uiso 1 1 calc R U . . .
C40 C -0.6352(5) -0.0699(4) 0.3599(3) 0.0388(12) Uani 1 1 d . . . . .
H40 H -0.7224 -0.0920 0.3544 0.047 Uiso 1 1 calc R U . . .
C41 C -0.0457(6) 0.5555(6) 0.2461(4) 0.0388(15) Uani 0.712(2) 1 d . . P A 1
S1 S 0.0847(2) 0.60923(19) 0.21908(15) 0.0616(6) Uani 0.712(2) 1 d . . P A 1
C41' C -0.0543(13) 0.6228(10) 0.3215(9) 0.0388(15) Uani 0.288(2) 1 d D . P A 2
S1' S 0.0661(5) 0.7500(5) 0.3881(4) 0.0616(6) Uani 0.288(2) 1 d D . P A 2
C43 C 0.0302(9) 0.7873(7) 0.4090(6) 0.076(3) Uani 0.574(3) 1 d D U P B 1
H43A H 0.0483 0.7815 0.3543 0.091 Uiso 0.574(3) 1 calc R U P B 1
H43B H -0.0584 0.7287 0.3968 0.091 Uiso 0.574(3) 1 calc R U P B 1
Cl1 Cl 0.1361(3) 0.7579(2) 0.48456(18) 0.0746(9) Uani 0.574(3) 1 d D . P B 1
Cl2 Cl 0.0414(4) 0.9228(3) 0.4441(3) 0.1141(14) Uani 0.574(3) 1 d D U P B 1
C43' C -0.0006(12) 0.5527(16) 0.1119(7) 0.076(3) Uani 0.309(2) 1 d D . P C -2
H43C H -0.0528 0.4864 0.1302 0.091 Uiso 0.309(2) 1 calc R U P C -2
H43D H -0.0346 0.6116 0.1166 0.091 Uiso 0.309(2) 1 calc R U P C -2
Cl1' Cl -0.0225(5) 0.5031(7) 0.0019(5) 0.0746(9) Uani 0.309(2) 1 d D . P C -2
Cl2' Cl 0.1595(8) 0.6141(6) 0.1852(5) 0.1141(14) Uani 0.309(2) 1 d D . P C -2
C43" C 0.022(4) 0.969(3) 0.4972(12) 0.076(3) Uani 0.134(2) 1 d D . P D -3
H43E H 0.0437 1.0126 0.4545 0.091 Uiso 0.134(2) 1 calc R U P D -3
H43F H -0.0723 0.9274 0.4780 0.091 Uiso 0.134(2) 1 calc R U P D -3
Cl1" Cl 0.0786(11) 1.0666(9) 0.5970(8) 0.0746(9) Uani 0.134(2) 1 d D . P D -3
Cl2" Cl 0.0855(18) 0.8656(11) 0.4968(10) 0.1141(14) Uani 0.134(2) 1 d D . P D
-3
C42 C -0.9777(5) -0.1262(4) 0.2073(3) 0.0471(13) Uani 1 1 d . . . . .
S2 S -1.13112(13) -0.21609(13) 0.17068(12) 0.0690(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 Mo2 2.1037(5) . ?
Mo1 N4 2.188(3) . ?
Mo1 N7 2.195(3) . ?
Mo1 N1 2.201(3) . ?
Mo1 N10 2.211(3) . ?
Mo1 N13 2.333(4) . ?
Mo2 N11 2.121(3) . ?
Mo2 N5 2.125(3) . ?
Mo2 N2 2.133(3) . ?
Mo2 N8 2.133(3) . ?
Mo2 Ni1 2.5463(6) . ?
Ni1 N14 2.032(4) . ?
Ni1 N3 2.086(4) . ?
Ni1 N9 2.097(3) . ?
Ni1 N12 2.100(3) . ?
Ni1 N6 2.135(3) . ?
N1 C1 1.359(6) . ?
N1 C5 1.362(5) . ?
N2 C5 1.379(6) . ?
N2 C6 1.382(5) . ?
N3 C6 1.345(6) . ?
N3 C10 1.355(5) . ?
N4 C11 1.355(5) . ?
N4 C15 1.361(5) . ?
N5 C15 1.376(5) . ?
N5 C16 1.389(5) . ?
N6 C20 1.355(5) . ?
N6 C16 1.358(5) . ?
N7 C21 1.356(5) . ?
N7 C25 1.371(5) . ?
N8 C26 1.385(5) . ?
N8 C25 1.387(5) . ?
N9 C30 1.345(5) . ?
N9 C26 1.371(5) . ?
N10 C35 1.361(5) . ?
N10 C31 1.367(5) . ?
N11 C35 1.371(5) . ?
N11 C36 1.384(5) . ?
N12 C36 1.352(5) . ?
N12 C40 1.353(5) . ?
N13 C41 1.163(7) . ?
N13 C41' 1.288(10) . ?
N14 C42 1.137(6) . ?
C1 C2 1.353(6) . ?
C2 C3 1.386(7) . ?
C3 C4 1.372(7) . ?
C4 C5 1.392(6) . ?
C6 C7 1.419(6) . ?
C7 C8 1.369(7) . ?
C8 C9 1.377(8) . ?
C9 C10 1.379(6) . ?
C11 C12 1.369(6) . ?
C12 C13 1.378(6) . ?
C13 C14 1.375(6) . ?
C14 C15 1.414(6) . ?
C16 C17 1.397(6) . ?
C17 C18 1.363(6) . ?
C18 C19 1.379(6) . ?
C19 C20 1.369(6) . ?
C21 C22 1.359(6) . ?
C22 C23 1.388(7) . ?
C23 C24 1.368(6) . ?
C24 C25 1.403(5) . ?
C26 C27 1.414(6) . ?
C27 C28 1.351(6) . ?
C28 C29 1.375(6) . ?
C29 C30 1.377(6) . ?
C31 C32 1.361(6) . ?
C32 C33 1.385(7) . ?
C33 C34 1.369(6) . ?
C34 C35 1.417(6) . ?
C36 C37 1.419(6) . ?
C37 C38 1.368(6) . ?
C38 C39 1.392(6) . ?
C39 C40 1.370(6) . ?
C41 S1 1.668(7) . ?
C41' S1' 1.693(9) . ?
C43 Cl2 1.705(7) . ?
C43 Cl1 1.718(8) . ?
C43' Cl1' 1.769(9) . ?
C43' Cl2' 1.769(9) . ?
C43" Cl1" 1.731(10) . ?
C43" Cl2" 1.758(10) . ?
C42 S2 1.643(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mo2 Mo1 N4 90.68(9) . . ?
Mo2 Mo1 N7 89.77(9) . . ?
N4 Mo1 N7 87.83(12) . . ?
Mo2 Mo1 N1 89.94(10) . . ?
N4 Mo1 N1 85.25(13) . . ?
N7 Mo1 N1 173.07(13) . . ?
Mo2 Mo1 N10 89.54(9) . . ?
N4 Mo1 N10 178.77(12) . . ?
N7 Mo1 N10 93.38(12) . . ?
N1 Mo1 N10 93.54(13) . . ?
Mo2 Mo1 N13 177.96(9) . . ?
N4 Mo1 N13 91.28(13) . . ?
N7 Mo1 N13 90.86(13) . . ?
N1 Mo1 N13 89.67(13) . . ?
N10 Mo1 N13 88.48(13) . . ?
Mo1 Mo2 N11 94.91(10) . . ?
Mo1 Mo2 N5 93.95(9) . . ?
N11 Mo2 N5 171.08(13) . . ?
Mo1 Mo2 N2 94.14(10) . . ?
N11 Mo2 N2 91.42(13) . . ?
N5 Mo2 N2 86.81(13) . . ?
Mo1 Mo2 N8 95.23(9) . . ?
N11 Mo2 N8 91.79(13) . . ?
N5 Mo2 N8 88.52(13) . . ?
N2 Mo2 N8 169.80(13) . . ?
Mo1 Mo2 Ni1 178.42(2) . . ?
N11 Mo2 Ni1 84.82(10) . . ?
N5 Mo2 Ni1 86.30(9) . . ?
N2 Mo2 Ni1 84.32(10) . . ?
N8 Mo2 Ni1 86.33(9) . . ?
N14 Ni1 N3 94.65(15) . . ?
N14 Ni1 N9 96.10(15) . . ?
N3 Ni1 N9 169.22(14) . . ?
N14 Ni1 N12 95.64(14) . . ?
N3 Ni1 N12 88.77(14) . . ?
N9 Ni1 N12 90.99(13) . . ?
N14 Ni1 N6 94.51(14) . . ?
N3 Ni1 N6 89.43(13) . . ?
N9 Ni1 N6 88.91(13) . . ?
N12 Ni1 N6 169.80(14) . . ?
N14 Ni1 Mo2 178.44(11) . . ?
N3 Ni1 Mo2 84.70(10) . . ?
N9 Ni1 Mo2 84.53(10) . . ?
N12 Ni1 Mo2 85.77(10) . . ?
N6 Ni1 Mo2 84.07(9) . . ?
C1 N1 C5 117.2(4) . . ?
C1 N1 Mo1 122.0(3) . . ?
C5 N1 Mo1 119.5(3) . . ?
C5 N2 C6 122.9(4) . . ?
C5 N2 Mo2 116.7(3) . . ?
C6 N2 Mo2 120.1(3) . . ?
C6 N3 C10 118.6(4) . . ?
C6 N3 Ni1 123.8(3) . . ?
C10 N3 Ni1 117.6(3) . . ?
C11 N4 C15 118.0(4) . . ?
C11 N4 Mo1 122.6(3) . . ?
C15 N4 Mo1 119.2(3) . . ?
C15 N5 C16 121.2(4) . . ?
C15 N5 Mo2 117.8(3) . . ?
C16 N5 Mo2 118.9(3) . . ?
C20 N6 C16 117.7(4) . . ?
C20 N6 Ni1 116.8(3) . . ?
C16 N6 Ni1 125.0(3) . . ?
C21 N7 C25 117.9(4) . . ?
C21 N7 Mo1 121.3(3) . . ?
C25 N7 Mo1 120.8(3) . . ?
C26 N8 C25 121.2(3) . . ?
C26 N8 Mo2 118.4(3) . . ?
C25 N8 Mo2 118.0(3) . . ?
C30 N9 C26 118.3(4) . . ?
C30 N9 Ni1 115.7(3) . . ?
C26 N9 Ni1 125.5(3) . . ?
C35 N10 C31 117.5(4) . . ?
C35 N10 Mo1 119.5(3) . . ?
C31 N10 Mo1 122.6(3) . . ?
C35 N11 C36 121.9(4) . . ?
C35 N11 Mo2 117.5(3) . . ?
C36 N11 Mo2 119.8(3) . . ?
C36 N12 C40 119.7(4) . . ?
C36 N12 Ni1 123.2(3) . . ?
C40 N12 Ni1 117.0(3) . . ?
C41 N13 Mo1 150.8(4) . . ?
C41' N13 Mo1 134.5(8) . . ?
C42 N14 Ni1 162.0(4) . . ?
C2 C1 N1 124.1(5) . . ?
C1 C2 C3 118.3(5) . . ?
C4 C3 C2 119.5(5) . . ?
C3 C4 C5 119.6(5) . . ?
N1 C5 N2 114.3(4) . . ?
N1 C5 C4 121.0(5) . . ?
N2 C5 C4 124.3(4) . . ?
N3 C6 N2 115.6(4) . . ?
N3 C6 C7 119.4(4) . . ?
N2 C6 C7 124.7(5) . . ?
C8 C7 C6 120.1(5) . . ?
C7 C8 C9 120.4(5) . . ?
C8 C9 C10 117.0(5) . . ?
N3 C10 C9 124.2(5) . . ?
N4 C11 C12 123.7(5) . . ?
C11 C12 C13 119.0(4) . . ?
C14 C13 C12 118.8(5) . . ?
C13 C14 C15 120.3(4) . . ?
N4 C15 N5 115.2(4) . . ?
N4 C15 C14 120.0(4) . . ?
N5 C15 C14 124.7(4) . . ?
N6 C16 N5 115.1(4) . . ?
N6 C16 C17 120.0(4) . . ?
N5 C16 C17 124.6(4) . . ?
C18 C17 C16 121.3(4) . . ?
C17 C18 C19 118.7(4) . . ?
C20 C19 C18 118.5(4) . . ?
N6 C20 C19 123.8(4) . . ?
N7 C21 C22 123.5(4) . . ?
C21 C22 C23 118.8(4) . . ?
C24 C23 C22 119.4(4) . . ?
C23 C24 C25 119.8(4) . . ?
N7 C25 N8 114.4(4) . . ?
N7 C25 C24 120.3(4) . . ?
N8 C25 C24 125.1(4) . . ?
N9 C26 N8 115.4(4) . . ?
N9 C26 C27 119.1(4) . . ?
N8 C26 C27 125.1(4) . . ?
C28 C27 C26 120.7(4) . . ?
C27 C28 C29 120.1(5) . . ?
C28 C29 C30 117.9(5) . . ?
N9 C30 C29 123.8(5) . . ?
C32 C31 N10 123.6(5) . . ?
C31 C32 C33 119.6(5) . . ?
C34 C33 C32 118.2(5) . . ?
C33 C34 C35 120.9(5) . . ?
N10 C35 N11 115.1(4) . . ?
N10 C35 C34 120.0(4) . . ?
N11 C35 C34 124.8(4) . . ?
N12 C36 N11 116.5(4) . . ?
N12 C36 C37 118.9(4) . . ?
N11 C36 C37 124.4(4) . . ?
C38 C37 C36 120.4(5) . . ?
C37 C38 C39 119.9(5) . . ?
C40 C39 C38 117.6(5) . . ?
N12 C40 C39 123.5(5) . . ?
N13 C41 S1 176.6(6) . . ?
N13 C41' S1' 172.2(14) . . ?
Cl2 C43 Cl1 111.5(5) . . ?
Cl1' C43' Cl2' 115.8(8) . . ?
Cl1" C43" Cl2" 114.1(9) . . ?
N14 C42 S2 178.7(5) . . ?

_refine_diff_density_max         1.413
_refine_diff_density_min         -1.330
_refine_diff_density_rms         0.109

####################################################################### 
# 
# 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_ic17401
_database_code_depnum_ccdc_archive 'CCDC 1536697'
_audit_update_record             
;
2017-03-08 deposited with the CCDC.
2017-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H24 Cl4 Co Mo2 N10 O4 S2'
_chemical_formula_weight         1117.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.4447(5)
_cell_length_b                   9.1848(4)
_cell_length_c                   40.5341(18)
_cell_angle_alpha                90
_cell_angle_beta                 90.2579(9)
_cell_angle_gamma                90
_cell_volume                     4260.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    27002
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            red-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_F_000             2212
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    1.365
_shelx_estimated_absorpt_T_min   0.772
_shelx_estimated_absorpt_T_max   0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_T_max  0.743
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27002
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         1.005
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9705
_reflns_number_gt                5066
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'NONIUS COLLECT'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1565P)²+25.3848P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9705
_refine_ls_number_parameters     563
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.1462
_refine_ls_R_factor_gt           0.0741
_refine_ls_wR_factor_ref         0.2935
_refine_ls_wR_factor_gt          0.2356
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_restrained_S_all      0.983
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.3970(5) 0.7654(4) 0.15821(14) 0.0347(7) Uani 0.452(5) 1 d . U P A 1
Mo2 Mo 0.5153(13) 0.7791(18) 0.1190(3) 0.0304(9) Uani 0.452(5) 1 d . U P A 1
Co1 Co 0.6759(12) 0.7879(9) 0.07010(17) 0.0377(15) Uani 0.452(5) 1 d . U P A 1
Mo1' Mo 0.6578(6) 0.7896(5) 0.07445(7) 0.0347(7) Uani 0.548(5) 1 d . U P A 2
Mo2' Mo 0.5317(10) 0.7795(14) 0.1131(2) 0.0304(9) Uani 0.548(5) 1 d . U P A 2
Co1' Co 0.3688(6) 0.7737(6) 0.15885(17) 0.0377(15) Uani 0.548(5) 1 d . U P A 2
S1 S 0.9998(2) 0.7631(3) -0.00507(7) 0.0613(7) Uani 1 1 d . . . . .
S2 S 0.0637(4) 0.7871(5) 0.23930(10) 0.1104(15) Uani 1 1 d . . . . .
O1 O 0.3450(6) 0.5598(6) 0.14418(14) 0.0497(15) Uani 1 1 d . . . . .
O2 O 0.4345(6) 0.9769(6) 0.17199(14) 0.0465(15) Uani 1 1 d . . . . .
O3 O 0.5382(4) 0.8731(6) 0.04179(12) 0.0330(12) Uani 1 1 d . . . . .
O4 O 0.7869(5) 0.7120(6) 0.10624(14) 0.0425(14) Uani 1 1 d . . . . .
N1 N 0.6067(6) 0.5686(7) 0.05827(16) 0.0376(15) Uani 1 1 d . . . . .
N2 N 0.4753(6) 0.5622(7) 0.10215(16) 0.0378(15) Uani 1 1 d . . . . .
N3 N 0.7013(6) 1.0143(7) 0.08795(17) 0.0384(16) Uani 1 1 d . . . . .
N4 N 0.5673(6) 0.9973(7) 0.13040(15) 0.0351(15) Uani 1 1 d . . . . .
N5 N 0.2568(6) 0.8535(8) 0.12245(16) 0.0424(17) Uani 1 1 d . . . . .
N6 N 0.3980(6) 0.8644(6) 0.08174(14) 0.0313(14) Uani 1 1 d . . . . .
N7 N 0.5218(7) 0.6781(8) 0.19079(16) 0.0481(19) Uani 1 1 d . . . . .
N8 N 0.6557(7) 0.6961(7) 0.14858(16) 0.0404(17) Uani 1 1 d . . . . .
N9 N 0.8013(7) 0.7920(8) 0.03504(18) 0.0420(17) Uani 1 1 d . . . . .
N10 N 0.2526(9) 0.7649(9) 0.1984(2) 0.060(2) Uani 1 1 d . . . . .
C1 C 0.6495(9) 0.5067(10) 0.0311(2) 0.055(2) Uani 1 1 d . . . . .
H1 H 0.7082 0.5579 0.0193 0.067 Uiso 1 1 calc R U . . .
C2 C 0.6139(11) 0.3726(12) 0.0188(3) 0.071(3) Uani 1 1 d . . . . .
H2 H 0.6463 0.3350 -0.0009 0.086 Uiso 1 1 calc R U . . .
C3 C 0.5311(11) 0.2955(11) 0.0358(3) 0.070(3) Uani 1 1 d . . . . .
H3 H 0.5068 0.2024 0.0282 0.084 Uiso 1 1 calc R U . . .
C4 C 0.4831(9) 0.3553(10) 0.0642(2) 0.053(2) Uani 1 1 d . . . . .
C5 C 0.5215(8) 0.4948(9) 0.0745(2) 0.042(2) Uani 1 1 d . . . . .
C6 C 0.3980(10) 0.2841(10) 0.0841(3) 0.061(3) Uani 1 1 d . . . . .
H6 H 0.3723 0.1892 0.0782 0.073 Uiso 1 1 calc R U . . .
C7 C 0.3534(9) 0.3487(9) 0.1111(2) 0.051(2) Uani 1 1 d . . . . .
H7 H 0.2979 0.2992 0.1244 0.061 Uiso 1 1 calc R U . . .
C8 C 0.3912(8) 0.4945(9) 0.1197(2) 0.041(2) Uani 1 1 d . . . . .
C9 C 0.7794(7) 1.0929(9) 0.0703(2) 0.048(2) Uani 1 1 d . . . . .
H9 H 0.8153 1.0478 0.0518 0.057 Uiso 1 1 calc R U . . .
C10 C 0.8099(9) 1.2358(10) 0.0776(3) 0.066(3) Uani 1 1 d . . . . .
H10 H 0.8636 1.2883 0.0644 0.079 Uiso 1 1 calc R U . . .
C11 C 0.7577(9) 1.2996(10) 0.1056(3) 0.062(3) Uani 1 1 d . . . . .
H11 H 0.7786 1.3959 0.1119 0.075 Uiso 1 1 calc R U . . .
C12 C 0.6770(9) 1.2241(9) 0.1239(3) 0.052(2) Uani 1 1 d . . . . .
C13 C 0.6493(7) 1.0791(8) 0.1144(2) 0.0372(18) Uani 1 1 d . . . . .
C14 C 0.6183(10) 1.2792(10) 0.1520(3) 0.062(3) Uani 1 1 d . . . . .
H14 H 0.6361 1.3744 0.1597 0.074 Uiso 1 1 calc R U . . .
C15 C 0.5386(9) 1.1996(10) 0.1680(3) 0.058(3) Uani 1 1 d . . . . .
H15 H 0.4999 1.2395 0.1867 0.069 Uiso 1 1 calc R U . . .
C16 C 0.5106(8) 1.0529(9) 0.1572(2) 0.043(2) Uani 1 1 d . . . . .
C17 C 0.1437(9) 0.8690(13) 0.1313(2) 0.062(3) Uani 1 1 d . . . . .
H17 H 0.1226 0.8440 0.1533 0.074 Uiso 1 1 calc R U . . .
C18 C 0.0572(9) 0.9191(14) 0.1104(3) 0.070(3) Uani 1 1 d . . . . .
H18 H -0.0209 0.9279 0.1180 0.083 Uiso 1 1 calc R U . . .
C19 C 0.0848(8) 0.9563(12) 0.0785(2) 0.056(3) Uani 1 1 d . . . . .
H19 H 0.0270 0.9926 0.0637 0.068 Uiso 1 1 calc R U . . .
C20 C 0.2003(7) 0.9389(9) 0.0684(2) 0.0399(19) Uani 1 1 d . . . . .
C21 C 0.2822(7) 0.8872(8) 0.09061(19) 0.0341(17) Uani 1 1 d . . . . .
C22 C 0.2354(8) 0.9735(10) 0.0353(2) 0.045(2) Uani 1 1 d . . . . .
H22 H 0.1802 1.0089 0.0197 0.054 Uiso 1 1 calc R U . . .
C23 C 0.3503(7) 0.9541(8) 0.02688(19) 0.0357(18) Uani 1 1 d . . . . .
H23 H 0.3761 0.9803 0.0054 0.043 Uiso 1 1 calc R U . . .
C24 C 0.4310(7) 0.8951(8) 0.05009(18) 0.0326(17) Uani 1 1 d . . . . .
C25 C 0.4942(11) 0.6346(11) 0.2214(2) 0.064(3) Uani 1 1 d . . . . .
H25 H 0.4162 0.6474 0.2288 0.077 Uiso 1 1 calc R U . . .
C26 C 0.5746(12) 0.5719(13) 0.2425(3) 0.075(3) Uani 1 1 d . . . . .
H26 H 0.5510 0.5424 0.2639 0.090 Uiso 1 1 calc R U . . .
C27 C 0.6875(12) 0.5517(12) 0.2330(2) 0.072(3) Uani 1 1 d . . . . .
H27 H 0.7423 0.5072 0.2474 0.086 Uiso 1 1 calc R U . . .
C28 C 0.7214(10) 0.5979(10) 0.2014(2) 0.055(3) Uani 1 1 d . . . . .
C29 C 0.6314(9) 0.6569(9) 0.18063(19) 0.047(2) Uani 1 1 d . . . . .
C30 C 0.8362(10) 0.5821(11) 0.1885(3) 0.063(3) Uani 1 1 d . . . . .
H30 H 0.8965 0.5425 0.2020 0.075 Uiso 1 1 calc R U . . .
C31 C 0.8595(9) 0.6231(10) 0.1574(3) 0.059(3) Uani 1 1 d . . . . .
H31 H 0.9367 0.6153 0.1491 0.070 Uiso 1 1 calc R U . . .
C32 C 0.7661(8) 0.6797(9) 0.1364(2) 0.042(2) Uani 1 1 d . . . . .
C33 C 0.8834(9) 0.7774(9) 0.0187(2) 0.045(2) Uani 1 1 d . . . . .
C34 C 0.1773(10) 0.7711(11) 0.2153(2) 0.057(3) Uani 1 1 d . . . . .
C35 C 0.0753(8) 0.5459(14) 0.0636(3) 0.086(4) Uani 1 1 d D . . . .
H35A H 0.0441 0.6448 0.0677 0.103 Uiso 1 1 calc R U . . .
H35B H 0.0271 0.5010 0.0460 0.103 Uiso 1 1 calc R U . . .
Cl1 Cl 0.2190(3) 0.5605(4) 0.04983(9) 0.0897(10) Uani 1 1 d D . . . .
Cl2 Cl 0.0620(3) 0.4441(5) 0.09905(9) 0.1088(13) Uani 1 1 d D . . . .
C36 C 0.1554(12) 0.512(3) 0.2845(3) 0.110(8) Uani 0.541(3) 1 d D . P B 1
H36A H 0.1366 0.6111 0.2767 0.132 Uiso 0.541(3) 1 calc R U P B 1
H36B H 0.0984 0.4426 0.2749 0.132 Uiso 0.541(3) 1 calc R U P B 1
Cl3 Cl 0.2976(7) 0.4639(8) 0.2737(2) 0.115(2) Uani 0.541(3) 1 d D . P B 1
Cl4 Cl 0.1521(6) 0.5043(8) 0.32689(17) 0.0992(18) Uani 0.541(3) 1 d D . P B 1
C36' C 0.141(2) 0.350(2) 0.1898(11) 0.110(8) Uani 0.281(3) 1 d D . P C 2
H36C H 0.1804 0.4348 0.1796 0.132 Uiso 0.281(3) 1 calc R U P C 2
H36D H 0.1162 0.3759 0.2124 0.132 Uiso 0.281(3) 1 calc R U P C 2
Cl3' Cl 0.2332(11) 0.1984(14) 0.1903(4) 0.115(2) Uani 0.281(3) 1 d D . P C 2
Cl4' Cl 0.0221(11) 0.2907(16) 0.1656(3) 0.0992(18) Uani 0.281(3) 1 d D . P C 2
C36" C 0.149(5) 0.412(2) 0.1923(17) 0.110(8) Uani 0.179(3) 1 d D . P D 3
H36E H 0.1825 0.4721 0.1743 0.132 Uiso 0.179(3) 1 calc R U P D 3
H36F H 0.0925 0.4727 0.2046 0.132 Uiso 0.179(3) 1 calc R U P D 3
Cl3" Cl 0.2591(17) 0.351(2) 0.2184(5) 0.115(2) Uani 0.179(3) 1 d D . P D 3
Cl4" Cl 0.0806(19) 0.258(3) 0.1762(5) 0.0992(18) Uani 0.179(3) 1 d D . P D 3


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O1 2.060(7) . ?
Mo1 O2 2.065(7) . ?
Mo1 Mo2 2.096(13) . ?
Mo1 N7 2.100(8) . ?
Mo1 N5 2.304(8) . ?
Mo1 N10 2.325(12) . ?
Mo2 N8 2.140(18) . ?
Mo2 N4 2.141(17) . ?
Mo2 N2 2.155(17) . ?
Mo2 N6 2.164(17) . ?
Mo2 Co1 2.710(16) . ?
Co1 N9 2.025(12) . ?
Co1 O4 2.057(12) . ?
Co1 O3 2.096(14) . ?
Co1 N1 2.216(10) . ?
Co1 N3 2.220(10) . ?
Mo1' O3 2.049(8) . ?
Mo1' O4 2.081(8) . ?
Mo1' Mo2' 2.138(9) . ?
Mo1' N3 2.192(7) . ?
Mo1' N1 2.211(7) . ?
Mo1' N9 2.296(9) . ?
Mo2' N6 2.133(14) . ?
Mo2' N2 2.144(14) . ?
Mo2' N8 2.156(14) . ?
Mo2' N4 2.158(14) . ?
Mo2' Co1' 2.635(12) . ?
Co1' O1 2.071(8) . ?
Co1' O2 2.080(8) . ?
Co1' N5 2.083(9) . ?
Co1' N10 2.088(12) . ?
Co1' N7 2.344(9) . ?
S1 C33 1.652(11) . ?
S2 C34 1.634(12) . ?
O1 C8 1.274(10) . ?
O2 C16 1.270(10) . ?
O3 C24 1.289(9) . ?
O4 C32 1.283(10) . ?
N1 C1 1.336(11) . ?
N1 C5 1.360(10) . ?
N2 C8 1.352(10) . ?
N2 C5 1.389(10) . ?
N3 C9 1.355(11) . ?
N3 C13 1.364(10) . ?
N4 C16 1.366(10) . ?
N4 C13 1.368(10) . ?
N5 C17 1.354(11) . ?
N5 C21 1.360(10) . ?
N6 C24 1.368(9) . ?
N6 C21 1.390(10) . ?
N7 C29 1.336(12) . ?
N7 C25 1.342(11) . ?
N8 C32 1.366(11) . ?
N8 C29 1.378(10) . ?
N9 C33 1.160(12) . ?
N10 C34 1.105(13) . ?
C1 C2 1.388(13) . ?
C2 C3 1.370(14) . ?
C3 C4 1.392(13) . ?
C4 C5 1.416(11) . ?
C4 C6 1.427(13) . ?
C6 C7 1.348(13) . ?
C7 C8 1.449(11) . ?
C9 C10 1.390(12) . ?
C10 C11 1.411(14) . ?
C11 C12 1.375(14) . ?
C12 C14 1.421(14) . ?
C12 C13 1.422(11) . ?
C14 C15 1.339(14) . ?
C15 C16 1.453(12) . ?
C17 C18 1.380(14) . ?
C18 C19 1.377(13) . ?
C19 C20 1.394(12) . ?
C20 C21 1.380(11) . ?
C20 C22 1.438(12) . ?
C22 C23 1.373(11) . ?
C23 C24 1.423(11) . ?
C25 C26 1.379(15) . ?
C26 C27 1.362(16) . ?
C27 C28 1.406(14) . ?
C28 C30 1.423(15) . ?
C28 C29 1.433(12) . ?
C30 C31 1.344(14) . ?
C31 C32 1.458(12) . ?
C35 Cl2 1.722(8) . ?
C35 Cl1 1.745(8) . ?
C36 Cl4 1.718(9) . ?
C36 Cl3 1.744(10) . ?
C36' Cl3' 1.743(10) . ?
C36' Cl4' 1.764(10) . ?
C36" Cl3" 1.738(10) . ?
C36" Cl4" 1.743(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mo1 O2 175.1(4) . . ?
O1 Mo1 Mo2 91.9(5) . . ?
O2 Mo1 Mo2 90.8(5) . . ?
O1 Mo1 N7 91.0(3) . . ?
O2 Mo1 N7 92.8(3) . . ?
Mo2 Mo1 N7 93.4(6) . . ?
O1 Mo1 N5 87.1(3) . . ?
O2 Mo1 N5 89.0(3) . . ?
Mo2 Mo1 N5 87.3(5) . . ?
N7 Mo1 N5 178.0(3) . . ?
O1 Mo1 N10 89.2(4) . . ?
O2 Mo1 N10 87.7(4) . . ?
Mo2 Mo1 N10 174.0(5) . . ?
N7 Mo1 N10 92.4(4) . . ?
N5 Mo1 N10 86.9(3) . . ?
Mo1 Mo2 N8 92.3(5) . . ?
Mo1 Mo2 N4 94.2(5) . . ?
N8 Mo2 N4 90.3(7) . . ?
Mo1 Mo2 N2 92.7(6) . . ?
N8 Mo2 N2 90.4(7) . . ?
N4 Mo2 N2 173.0(5) . . ?
Mo1 Mo2 N6 98.6(6) . . ?
N8 Mo2 N6 169.1(5) . . ?
N4 Mo2 N6 89.0(6) . . ?
N2 Mo2 N6 89.0(6) . . ?
Mo1 Mo2 Co1 177.1(9) . . ?
N8 Mo2 Co1 84.9(6) . . ?
N4 Mo2 Co1 86.6(5) . . ?
N2 Mo2 Co1 86.5(4) . . ?
N6 Mo2 Co1 84.2(4) . . ?
N9 Co1 O4 93.9(6) . . ?
N9 Co1 O3 98.2(4) . . ?
O4 Co1 O3 167.6(6) . . ?
N9 Co1 N1 96.8(4) . . ?
O4 Co1 N1 93.7(4) . . ?
O3 Co1 N1 87.4(5) . . ?
N9 Co1 N3 96.8(5) . . ?
O4 Co1 N3 90.3(4) . . ?
O3 Co1 N3 85.8(5) . . ?
N1 Co1 N3 165.5(7) . . ?
N9 Co1 Mo2 177.4(7) . . ?
O4 Co1 Mo2 83.5(4) . . ?
O3 Co1 Mo2 84.3(6) . . ?
N1 Co1 Mo2 83.6(5) . . ?
N3 Co1 Mo2 83.0(5) . . ?
O3 Mo1' O4 176.7(3) . . ?
O3 Mo1' Mo2' 92.2(5) . . ?
O4 Mo1' Mo2' 90.6(4) . . ?
O3 Mo1' N3 87.7(3) . . ?
O4 Mo1' N3 90.5(3) . . ?
Mo2' Mo1' N3 90.6(4) . . ?
O3 Mo1' N1 88.7(3) . . ?
O4 Mo1' N1 93.2(3) . . ?
Mo2' Mo1' N1 89.9(4) . . ?
N3 Mo1' N1 176.3(4) . . ?
O3 Mo1' N9 91.4(3) . . ?
O4 Mo1' N9 85.8(4) . . ?
Mo2' Mo1' N9 176.3(5) . . ?
N3 Mo1' N9 90.1(3) . . ?
N1 Mo1' N9 89.5(3) . . ?
N6 Mo2' Mo1' 91.8(4) . . ?
N6 Mo2' N2 90.1(5) . . ?
Mo1' Mo2' N2 95.3(4) . . ?
N6 Mo2' N8 174.7(4) . . ?
Mo1' Mo2' N8 93.4(5) . . ?
N2 Mo2' N8 90.2(6) . . ?
N6 Mo2' N4 89.3(5) . . ?
Mo1' Mo2' N4 94.0(5) . . ?
N2 Mo2' N4 170.7(4) . . ?
N8 Mo2' N4 89.5(5) . . ?
N6 Mo2' Co1' 85.4(4) . . ?
Mo1' Mo2' Co1' 177.1(7) . . ?
N2 Mo2' Co1' 85.1(4) . . ?
N8 Mo2' Co1' 89.4(4) . . ?
N4 Mo2' Co1' 85.6(4) . . ?
O1 Co1' O2 166.4(5) . . ?
O1 Co1' N5 92.9(3) . . ?
O2 Co1' N5 95.0(3) . . ?
O1 Co1' N10 95.7(4) . . ?
O2 Co1' N10 94.0(4) . . ?
N5 Co1' N10 99.5(4) . . ?
O1 Co1' N7 84.3(3) . . ?
O2 Co1' N7 85.8(3) . . ?
N5 Co1' N7 168.2(5) . . ?
N10 Co1' N7 92.2(4) . . ?
O1 Co1' Mo2' 84.8(4) . . ?
O2 Co1' Mo2' 84.6(4) . . ?
N5 Co1' Mo2' 86.0(4) . . ?
N10 Co1' Mo2' 174.4(4) . . ?
N7 Co1' Mo2' 82.4(4) . . ?
C8 O1 Mo1 121.7(6) . . ?
C8 O1 Co1' 128.0(6) . . ?
C16 O2 Mo1 122.1(5) . . ?
C16 O2 Co1' 128.3(6) . . ?
C24 O3 Mo1' 121.6(5) . . ?
C24 O3 Co1 129.0(5) . . ?
C32 O4 Co1 129.9(7) . . ?
C32 O4 Mo1' 122.4(6) . . ?
C1 N1 C5 116.9(7) . . ?
C1 N1 Mo1' 122.6(6) . . ?
C5 N1 Mo1' 120.3(5) . . ?
C1 N1 Co1 115.7(6) . . ?
C5 N1 Co1 127.3(6) . . ?
C8 N2 C5 119.7(7) . . ?
C8 N2 Mo2' 122.2(6) . . ?
C5 N2 Mo2' 117.9(6) . . ?
C8 N2 Mo2 114.1(6) . . ?
C5 N2 Mo2 126.0(6) . . ?
C9 N3 C13 118.2(7) . . ?
C9 N3 Mo1' 121.3(6) . . ?
C13 N3 Mo1' 120.5(5) . . ?
C9 N3 Co1 114.4(6) . . ?
C13 N3 Co1 127.4(6) . . ?
C16 N4 C13 120.1(7) . . ?
C16 N4 Mo2 112.9(6) . . ?
C13 N4 Mo2 127.0(5) . . ?
C16 N4 Mo2' 121.0(6) . . ?
C13 N4 Mo2' 118.9(5) . . ?
C17 N5 C21 115.9(8) . . ?
C17 N5 Co1' 115.8(6) . . ?
C21 N5 Co1' 128.2(6) . . ?
C17 N5 Mo1 122.3(6) . . ?
C21 N5 Mo1 121.7(6) . . ?
C24 N6 C21 118.6(7) . . ?
C24 N6 Mo2' 115.7(5) . . ?
C21 N6 Mo2' 125.6(5) . . ?
C24 N6 Mo2 123.8(6) . . ?
C21 N6 Mo2 117.6(5) . . ?
C29 N7 C25 117.8(9) . . ?
C29 N7 Mo1 119.9(6) . . ?
C25 N7 Mo1 122.2(8) . . ?
C29 N7 Co1' 125.7(6) . . ?
C25 N7 Co1' 116.4(8) . . ?
C32 N8 C29 120.2(7) . . ?
C32 N8 Mo2 122.0(6) . . ?
C29 N8 Mo2 117.8(7) . . ?
C32 N8 Mo2' 114.0(6) . . ?
C29 N8 Mo2' 125.8(7) . . ?
C33 N9 Co1 167.8(8) . . ?
C33 N9 Mo1' 168.5(7) . . ?
C34 N10 Co1' 167.2(9) . . ?
C34 N10 Mo1 173.2(9) . . ?
N1 C1 C2 124.3(9) . . ?
C3 C2 C1 118.9(9) . . ?
C2 C3 C4 119.2(9) . . ?
C3 C4 C5 118.5(9) . . ?
C3 C4 C6 124.1(9) . . ?
C5 C4 C6 117.4(8) . . ?
N1 C5 N2 116.4(7) . . ?
N1 C5 C4 122.1(8) . . ?
N2 C5 C4 121.5(8) . . ?
C7 C6 C4 121.3(9) . . ?
C6 C7 C8 119.3(9) . . ?
O1 C8 N2 119.5(7) . . ?
O1 C8 C7 119.9(8) . . ?
N2 C8 C7 120.7(8) . . ?
N3 C9 C10 123.8(9) . . ?
C9 C10 C11 117.2(9) . . ?
C12 C11 C10 120.7(9) . . ?
C11 C12 C14 125.1(9) . . ?
C11 C12 C13 118.5(9) . . ?
C14 C12 C13 116.5(9) . . ?
N3 C13 N4 115.9(7) . . ?
N3 C13 C12 121.6(8) . . ?
N4 C13 C12 122.5(8) . . ?
C15 C14 C12 121.4(9) . . ?
C14 C15 C16 120.6(9) . . ?
O2 C16 N4 120.0(7) . . ?
O2 C16 C15 121.2(8) . . ?
N4 C16 C15 118.9(8) . . ?
N5 C17 C18 123.8(9) . . ?
C19 C18 C17 119.6(9) . . ?
C18 C19 C20 117.9(9) . . ?
C21 C20 C19 119.5(8) . . ?
C21 C20 C22 119.5(7) . . ?
C19 C20 C22 121.0(8) . . ?
N5 C21 C20 123.3(7) . . ?
N5 C21 N6 114.8(7) . . ?
C20 C21 N6 121.9(7) . . ?
C23 C22 C20 118.4(8) . . ?
C22 C23 C24 120.3(7) . . ?
O3 C24 N6 118.6(7) . . ?
O3 C24 C23 120.2(7) . . ?
N6 C24 C23 121.2(7) . . ?
N7 C25 C26 122.5(11) . . ?
C27 C26 C25 120.8(10) . . ?
C26 C27 C28 118.9(10) . . ?
C27 C28 C30 124.2(10) . . ?
C27 C28 C29 116.6(10) . . ?
C30 C28 C29 119.1(9) . . ?
N7 C29 N8 116.6(8) . . ?
N7 C29 C28 123.2(8) . . ?
N8 C29 C28 120.2(9) . . ?
C31 C30 C28 120.1(9) . . ?
C30 C31 C32 119.9(10) . . ?
O4 C32 N8 119.6(7) . . ?
O4 C32 C31 120.0(9) . . ?
N8 C32 C31 120.4(8) . . ?
N9 C33 S1 177.8(8) . . ?
N10 C34 S2 177.3(11) . . ?
Cl2 C35 Cl1 113.3(6) . . ?
Cl4 C36 Cl3 105.5(8) . . ?
Cl3' C36' Cl4' 103.0(8) . . ?
Cl3" C36" Cl4" 106.6(8) . . ?

_refine_diff_density_max         1.616
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.198

####################################################################### 
# 
# 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_ic18027
_database_code_depnum_ccdc_archive 'CCDC 1536699'
_audit_update_record             
;
2017-03-08 deposited with the CCDC.
2017-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H26 Cl6 Fe Mo2 N10 O4 S2'
_chemical_formula_weight         1199.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.4437(8)
_cell_length_b                   9.1690(7)
_cell_length_c                   40.646(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.2274(12)
_cell_angle_gamma                90
_cell_volume                     4264.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9938
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.43

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_F_000             2376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.143
_exptl_absorpt_coefficient_mu    1.443
_shelx_estimated_absorpt_T_min   0.721
_shelx_estimated_absorpt_T_max   0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6679
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25574
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         2.277
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9705
_reflns_number_gt                6527
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0803P)²+42.3841P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9705
_refine_ls_number_parameters     576
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0774
_refine_ls_wR_factor_ref         0.2117
_refine_ls_wR_factor_gt          0.1884
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.3439(3) 0.2885(3) 0.42550(6) 0.0208(5) Uani 0.540(3) 1 d . U P A 1
Mo2 Mo 0.4724(8) 0.2841(8) 0.38706(12) 0.0181(6) Uani 0.540(3) 1 d . U P A 1
Fe1 Fe 0.6323(5) 0.2709(7) 0.34008(13) 0.0239(10) Uani 0.540(3) 1 d . U P A 1
Mo1' Mo 0.6042(3) 0.2697(4) 0.34247(9) 0.0208(5) Uani 0.460(3) 1 d . U P A 2
Mo2' Mo 0.4813(9) 0.2741(10) 0.38042(15) 0.0181(6) Uani 0.460(3) 1 d . U P A 2
Fe1' Fe 0.3184(5) 0.2884(7) 0.43042(15) 0.0239(10) Uani 0.460(3) 1 d . U P A 2
S1 S -0.00123(18) 0.2644(2) 0.50559(5) 0.0423(5) Uani 1 1 d . . . . .
S2' S 0.9551(19) 0.302(4) 0.2650(6) 0.076(4) Uani 0.540(3) 1 d . . P A 1
S2 S 0.928(2) 0.289(5) 0.2574(7) 0.076(4) Uani 0.460(3) 1 d . . P A 2
N1 N 0.3947(5) 0.0673(5) 0.44146(12) 0.0250(12) Uani 1 1 d . . . . .
N2 N 0.5249(5) 0.0615(5) 0.39762(12) 0.0214(11) Uani 1 1 d . . . . .
N3 N 0.2979(5) 0.5152(6) 0.41196(13) 0.0253(12) Uani 1 1 d . . . . .
N4 N 0.4315(5) 0.4980(5) 0.36954(12) 0.0217(11) Uani 1 1 d . . . . .
N5 N 0.4793(6) 0.1787(6) 0.30879(13) 0.0317(14) Uani 1 1 d . . . . .
N6 N 0.3447(5) 0.1963(5) 0.35133(13) 0.0254(12) Uani 1 1 d . . . . .
N7 N 0.7463(5) 0.3544(6) 0.37775(13) 0.0293(12) Uani 1 1 d . . . . .
N8 N 0.6029(4) 0.3646(5) 0.41817(11) 0.0185(10) Uani 1 1 d . . . . .
N9 N 0.1951(5) 0.2891(6) 0.46524(15) 0.0312(13) Uani 1 1 d . . . . .
N10 N 0.7487(7) 0.2671(8) 0.30136(16) 0.0477(18) Uani 1 1 d . . . . .
O1 O 0.6552(4) 0.0604(5) 0.35549(11) 0.0320(11) Uani 1 1 d . . . . .
O2 O 0.5648(4) 0.4791(5) 0.32844(11) 0.0321(11) Uani 1 1 d . . . . .
O3 O 0.2153(4) 0.2101(5) 0.39345(11) 0.0298(10) Uani 1 1 d . . . . .
O4 O 0.4624(4) 0.3721(5) 0.45761(10) 0.0217(9) Uani 1 1 d . . . . .
C1 C 0.3517(7) 0.0029(8) 0.46828(18) 0.0393(19) Uani 1 1 d . . . . .
H1 H 0.2930 0.0532 0.4802 0.047 Uiso 1 1 calc R U . . .
C2 C 0.3867(9) -0.1319(9) 0.4798(2) 0.055(3) Uani 1 1 d . . . . .
H2 H 0.3534 -0.1716 0.4992 0.066 Uiso 1 1 calc R U . . .
C3 C 0.4700(9) -0.2072(8) 0.4629(2) 0.057(3) Uani 1 1 d . . . . .
H3 H 0.4958 -0.2998 0.4705 0.068 Uiso 1 1 calc R U . . .
C4 C 0.5164(7) -0.1470(7) 0.43453(18) 0.0352(17) Uani 1 1 d . . . . .
C5 C 0.4788(6) -0.0065(7) 0.42476(15) 0.0264(14) Uani 1 1 d . . . . .
C6 C 0.6026(7) -0.2172(8) 0.41452(19) 0.0386(18) Uani 1 1 d . . . . .
H6 H 0.6292 -0.3120 0.4202 0.046 Uiso 1 1 calc R U . . .
C7 C 0.6457(7) -0.1517(7) 0.38811(18) 0.0362(17) Uani 1 1 d . . . . .
H7 H 0.7004 -0.2013 0.3746 0.043 Uiso 1 1 calc R U . . .
C8 C 0.6100(6) -0.0065(7) 0.37990(15) 0.0252(14) Uani 1 1 d . . . . .
C9 C 0.2203(6) 0.5947(7) 0.42898(18) 0.0325(16) Uani 1 1 d . . . . .
H9 H 0.1854 0.5517 0.4478 0.039 Uiso 1 1 calc R U . . .
C10 C 0.1882(8) 0.7349(9) 0.4208(2) 0.051(2) Uani 1 1 d . . . . .
H10 H 0.1321 0.7859 0.4335 0.061 Uiso 1 1 calc R U . . .
C11 C 0.2382(8) 0.7995(8) 0.3940(2) 0.051(2) Uani 1 1 d . . . . .
H11 H 0.2172 0.8959 0.3878 0.062 Uiso 1 1 calc R U . . .
C12 C 0.3203(7) 0.7223(7) 0.3759(2) 0.0378(17) Uani 1 1 d . . . . .
C13 C 0.3496(6) 0.5797(7) 0.38588(16) 0.0258(14) Uani 1 1 d . . . . .
C14 C 0.3775(8) 0.7787(8) 0.3475(2) 0.048(2) Uani 1 1 d . . . . .
H14 H 0.3588 0.8736 0.3398 0.058 Uiso 1 1 calc R U . . .
C15 C 0.4576(8) 0.6984(8) 0.3317(2) 0.043(2) Uani 1 1 d . . . . .
H15 H 0.4949 0.7369 0.3127 0.052 Uiso 1 1 calc R U . . .
C16 C 0.4874(6) 0.5553(7) 0.34308(16) 0.0296(15) Uani 1 1 d . . . . .
C17 C 0.5044(8) 0.1365(9) 0.27837(17) 0.045(2) Uani 1 1 d . . . . .
H17 H 0.5822 0.1512 0.2710 0.054 Uiso 1 1 calc R U . . .
C18 C 0.4265(10) 0.0729(10) 0.25665(18) 0.058(3) Uani 1 1 d . . . . .
H18 H 0.4503 0.0425 0.2354 0.069 Uiso 1 1 calc R U . . .
C19 C 0.3122(9) 0.0551(9) 0.26716(18) 0.050(2) Uani 1 1 d . . . . .
H19 H 0.2555 0.0136 0.2528 0.061 Uiso 1 1 calc R U . . .
C20 C 0.2807(7) 0.0982(8) 0.29873(17) 0.0383(18) Uani 1 1 d . . . . .
C21 C 0.3684(7) 0.1579(7) 0.31921(15) 0.0310(16) Uani 1 1 d . . . . .
C22 C 0.1643(8) 0.0843(8) 0.3116(2) 0.047(2) Uani 1 1 d . . . . .
H22 H 0.1030 0.0478 0.2982 0.057 Uiso 1 1 calc R U . . .
C23 C 0.1432(7) 0.1231(8) 0.34272(19) 0.0393(18) Uani 1 1 d . . . . .
H23 H 0.0666 0.1135 0.3514 0.047 Uiso 1 1 calc R U . . .
C24 C 0.2358(6) 0.1793(7) 0.36328(16) 0.0277(15) Uani 1 1 d . . . . .
C25 C 0.8589(7) 0.3710(10) 0.3693(2) 0.045(2) Uani 1 1 d . . . . .
H25 H 0.8806 0.3466 0.3474 0.054 Uiso 1 1 calc R U . . .
C26 C 0.9446(7) 0.4209(12) 0.3901(2) 0.055(2) Uani 1 1 d . . . . .
H26 H 1.0226 0.4307 0.3826 0.065 Uiso 1 1 calc R U . . .
C27 C 0.9168(6) 0.4566(9) 0.42189(19) 0.0412(18) Uani 1 1 d . . . . .
H27 H 0.9752 0.4917 0.4366 0.049 Uiso 1 1 calc R U . . .
C28 C 0.8004(6) 0.4406(8) 0.43249(16) 0.0276(14) Uani 1 1 d . . . . .
C29 C 0.7173(5) 0.3870(7) 0.40958(15) 0.0221(13) Uani 1 1 d . . . . .
C30 C 0.7628(6) 0.4736(8) 0.46453(16) 0.0301(15) Uani 1 1 d . . . . .
H30 H 0.8169 0.5097 0.4803 0.036 Uiso 1 1 calc R U . . .
C31 C 0.6493(6) 0.4539(7) 0.47286(15) 0.0245(13) Uani 1 1 d . . . . .
H31 H 0.6233 0.4790 0.4943 0.029 Uiso 1 1 calc R U . . .
C32 C 0.5687(5) 0.3955(6) 0.44935(14) 0.0188(12) Uani 1 1 d . . . . .
C33 C 0.1127(6) 0.2770(7) 0.48223(17) 0.0286(15) Uani 1 1 d . . . . .
C34 C 0.8289(7) 0.2779(9) 0.28477(18) 0.0390(18) Uani 1 1 d . . . . .
C35 C 0.9254(8) 1.0426(11) 0.4377(2) 0.056(2) Uani 1 1 d . . . . .
H35A H 0.9601 1.1408 0.4351 0.068 Uiso 1 1 calc R U . . .
H35B H 0.9701 0.9907 0.4550 0.068 Uiso 1 1 calc R U . . .
Cl1 Cl 0.7779(2) 1.0608(3) 0.45040(6) 0.0560(6) Uani 1 1 d . . . . .
Cl2 Cl 0.9379(2) 0.9493(4) 0.40141(6) 0.0714(8) Uani 1 1 d . . . . .
C36 C 0.8529(9) 0.8666(12) 0.3103(3) 0.115(5) Uani 1 1 d D U . . .
H36A H 0.8749 0.9025 0.2882 0.138 Uiso 0.628(6) 1 calc R U P B 1
H36B H 0.8174 0.9453 0.3236 0.138 Uiso 0.628(6) 1 calc R U P B 1
H36C H 0.8170 0.9228 0.3284 0.138 Uiso 0.372(6) 1 calc R U P B 2
H36D H 0.8969 0.9397 0.2974 0.138 Uiso 0.372(6) 1 calc R U P B 2
Cl3 Cl 0.9668(8) 0.7706(9) 0.33095(18) 0.241(4) Uani 1 1 d D U . . .
Cl4 Cl 0.7696(7) 0.7012(8) 0.30966(18) 0.131(2) Uani 0.628(6) 1 d D U P B 1
Cl4' Cl 0.7392(10) 0.8322(13) 0.2861(2) 0.131(2) Uani 0.372(6) 1 d D U P B 2
C37 C 0.8454(14) 0.034(3) 0.2140(3) 0.222(12) Uani 1 1 d D U . . .
H37A H 0.8527 0.1402 0.2181 0.267 Uiso 1 1 calc R U . . .
H37B H 0.9102 -0.0173 0.2252 0.267 Uiso 1 1 calc R U . . .
Cl5 Cl 0.7089(6) -0.0318(7) 0.22709(19) 0.220(3) Uani 1 1 d D U . . .
Cl6 Cl 0.8446(5) -0.0029(6) 0.17223(12) 0.1401(17) Uani 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O4 2.029(5) . ?
Mo1 O3 2.089(6) . ?
Mo1 Mo2 2.151(7) . ?
Mo1 N1 2.207(6) . ?
Mo1 N3 2.213(6) . ?
Mo1 N9 2.351(7) . ?
Mo2 N8 2.087(9) . ?
Mo2 N4 2.138(9) . ?
Mo2 N2 2.170(9) . ?
Mo2 N6 2.209(9) . ?
Mo2 Fe1 2.653(9) . ?
Fe1 O1 2.045(7) . ?
Fe1 N10 2.066(8) . ?
Fe1 O2 2.112(7) . ?
Fe1 N7 2.149(8) . ?
Fe1 N5 2.319(8) . ?
Mo1' O2 2.052(6) . ?
Mo1' O1 2.073(6) . ?
Mo1' Mo2' 2.093(9) . ?
Mo1' N5 2.144(7) . ?
Mo1' N7 2.299(7) . ?
Mo1' N10 2.356(8) . ?
Mo2' N6 2.083(11) . ?
Mo2' N2 2.129(11) . ?
Mo2' N4 2.175(11) . ?
Mo2' N8 2.228(10) . ?
Mo2' Fe1' 2.766(10) . ?
Fe1' N9 2.002(8) . ?
Fe1' O3 2.037(8) . ?
Fe1' O4 2.124(8) . ?
Fe1' N3 2.223(8) . ?
Fe1' N1 2.252(8) . ?
S1 C33 1.620(8) . ?
S2' C34 1.67(3) . ?
S2 C34 1.60(3) . ?
N1 C1 1.335(8) . ?
N1 C5 1.361(8) . ?
N2 C8 1.365(8) . ?
N2 C5 1.374(8) . ?
N3 C9 1.343(8) . ?
N3 C13 1.352(8) . ?
N4 C16 1.359(8) . ?
N4 C13 1.373(8) . ?
N5 C17 1.328(9) . ?
N5 C21 1.353(10) . ?
N6 C24 1.348(9) . ?
N6 C21 1.380(8) . ?
N7 C25 1.344(9) . ?
N7 C29 1.370(8) . ?
N8 C32 1.358(7) . ?
N8 C29 1.372(8) . ?
N9 C33 1.177(9) . ?
N10 C34 1.145(10) . ?
O1 C8 1.278(8) . ?
O2 C16 1.277(8) . ?
O3 C24 1.281(8) . ?
O4 C32 1.281(7) . ?
C1 C2 1.381(10) . ?
C2 C3 1.365(11) . ?
C3 C4 1.386(10) . ?
C4 C5 1.415(9) . ?
C4 C6 1.433(10) . ?
C6 C7 1.327(10) . ?
C7 C8 1.432(9) . ?
C9 C10 1.377(10) . ?
C10 C11 1.368(12) . ?
C11 C12 1.387(11) . ?
C12 C13 1.408(9) . ?
C12 C14 1.427(11) . ?
C14 C15 1.342(12) . ?
C15 C16 1.433(9) . ?
C17 C18 1.381(11) . ?
C18 C19 1.388(13) . ?
C19 C20 1.391(11) . ?
C20 C21 1.412(10) . ?
C20 C22 1.439(12) . ?
C22 C23 1.335(11) . ?
C23 C24 1.442(9) . ?
C25 C26 1.371(11) . ?
C26 C27 1.371(11) . ?
C27 C28 1.409(10) . ?
C28 C30 1.406(9) . ?
C28 C29 1.416(9) . ?
C30 C31 1.356(9) . ?
C31 C32 1.430(8) . ?
C35 Cl2 1.712(10) . ?
C35 Cl1 1.775(9) . ?
C36 Cl4' 1.659(9) . ?
C36 Cl3 1.780(9) . ?
C36 Cl4 1.792(9) . ?
C37 Cl6 1.731(10) . ?
C37 Cl5 1.759(10) . ?

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
O4 Mo1 O3 177.0(2) . . ?
O4 Mo1 Mo2 91.0(3) . . ?
O3 Mo1 Mo2 91.3(3) . . ?
O4 Mo1 N1 89.1(2) . . ?
O3 Mo1 N1 92.9(2) . . ?
Mo2 Mo1 N1 90.9(3) . . ?
O4 Mo1 N3 87.9(2) . . ?
O3 Mo1 N3 90.1(2) . . ?
Mo2 Mo1 N3 90.0(3) . . ?
N1 Mo1 N3 176.8(3) . . ?
O4 Mo1 N9 92.4(2) . . ?
O3 Mo1 N9 85.4(2) . . ?
Mo2 Mo1 N9 176.6(3) . . ?
N1 Mo1 N9 89.5(2) . . ?
N3 Mo1 N9 89.8(2) . . ?
N8 Mo2 N4 91.9(4) . . ?
N8 Mo2 Mo1 92.4(2) . . ?
N4 Mo2 Mo1 94.3(3) . . ?
N8 Mo2 N2 90.9(4) . . ?
N4 Mo2 N2 171.5(3) . . ?
Mo1 Mo2 N2 93.6(3) . . ?
N8 Mo2 N6 175.7(4) . . ?
N4 Mo2 N6 88.4(3) . . ?
Mo1 Mo2 N6 91.8(4) . . ?
N2 Mo2 N6 88.2(3) . . ?
N8 Mo2 Fe1 87.6(3) . . ?
N4 Mo2 Fe1 87.3(3) . . ?
Mo1 Mo2 Fe1 178.4(4) . . ?
N2 Mo2 Fe1 84.7(3) . . ?
N6 Mo2 Fe1 88.1(2) . . ?
O1 Fe1 N10 97.8(3) . . ?
O1 Fe1 O2 165.3(3) . . ?
N10 Fe1 O2 94.6(3) . . ?
O1 Fe1 N7 92.4(3) . . ?
N10 Fe1 N7 99.1(3) . . ?
O2 Fe1 N7 93.3(3) . . ?
O1 Fe1 N5 85.4(3) . . ?
N10 Fe1 N5 93.7(3) . . ?
O2 Fe1 N5 86.1(3) . . ?
N7 Fe1 N5 167.3(3) . . ?
O1 Fe1 Mo2 84.9(3) . . ?
N10 Fe1 Mo2 176.1(4) . . ?
O2 Fe1 Mo2 82.4(3) . . ?
N7 Fe1 Mo2 83.6(3) . . ?
N5 Fe1 Mo2 83.7(3) . . ?
O2 Mo1' O1 176.2(3) . . ?
O2 Mo1' Mo2' 92.2(3) . . ?
O1 Mo1' Mo2' 91.1(3) . . ?
O2 Mo1' N5 92.4(2) . . ?
O1 Mo1' N5 89.4(3) . . ?
Mo2' Mo1' N5 91.7(3) . . ?
O2 Mo1' N7 90.7(2) . . ?
O1 Mo1' N7 87.5(2) . . ?
Mo2' Mo1' N7 90.6(3) . . ?
N5 Mo1' N7 176.2(3) . . ?
O2 Mo1' N10 88.1(3) . . ?
O1 Mo1' N10 88.5(3) . . ?
Mo2' Mo1' N10 177.6(4) . . ?
N5 Mo1' N10 90.6(3) . . ?
N7 Mo1' N10 87.1(3) . . ?
N6 Mo2' Mo1' 94.6(3) . . ?
N6 Mo2' N2 92.7(4) . . ?
Mo1' Mo2' N2 93.8(4) . . ?
N6 Mo2' N4 90.7(4) . . ?
Mo1' Mo2' N4 92.6(4) . . ?
N2 Mo2' N4 172.5(3) . . ?
N6 Mo2' N8 169.8(4) . . ?
Mo1' Mo2' N8 95.4(4) . . ?
N2 Mo2' N8 88.3(4) . . ?
N4 Mo2' N8 87.2(4) . . ?
N6 Mo2' Fe1' 85.8(4) . . ?
Mo1' Mo2' Fe1' 178.4(5) . . ?
N2 Mo2' Fe1' 87.7(3) . . ?
N4 Mo2' Fe1' 85.9(3) . . ?
N8 Mo2' Fe1' 84.1(3) . . ?
N9 Fe1' O3 96.6(3) . . ?
N9 Fe1' O4 100.3(3) . . ?
O3 Fe1' O4 163.1(4) . . ?
N9 Fe1' N3 99.3(3) . . ?
O3 Fe1' N3 91.2(3) . . ?
O4 Fe1' N3 85.3(3) . . ?
N9 Fe1' N1 97.8(3) . . ?
O3 Fe1' N1 93.0(3) . . ?
O4 Fe1' N1 85.5(3) . . ?
N3 Fe1' N1 161.8(4) . . ?
N9 Fe1' Mo2' 176.5(4) . . ?
O3 Fe1' Mo2' 80.3(3) . . ?
O4 Fe1' Mo2' 82.9(3) . . ?
N3 Fe1' Mo2' 82.3(3) . . ?
N1 Fe1' Mo2' 80.9(3) . . ?
C1 N1 C5 116.8(6) . . ?
C1 N1 Mo1 123.3(5) . . ?
C5 N1 Mo1 119.8(4) . . ?
C1 N1 Fe1' 114.6(5) . . ?
C5 N1 Fe1' 128.5(4) . . ?
C8 N2 C5 119.5(5) . . ?
C8 N2 Mo2' 114.3(4) . . ?
C5 N2 Mo2' 126.1(5) . . ?
C8 N2 Mo2 121.5(4) . . ?
C5 N2 Mo2 118.6(4) . . ?
C9 N3 C13 117.3(6) . . ?
C9 N3 Mo1 122.6(5) . . ?
C13 N3 Mo1 120.1(4) . . ?
C9 N3 Fe1' 113.8(5) . . ?
C13 N3 Fe1' 128.9(5) . . ?
C16 N4 C13 119.8(5) . . ?
C16 N4 Mo2 121.0(5) . . ?
C13 N4 Mo2 119.2(4) . . ?
C16 N4 Mo2' 113.7(5) . . ?
C13 N4 Mo2' 126.5(4) . . ?
C17 N5 C21 117.2(7) . . ?
C17 N5 Mo1' 124.2(6) . . ?
C21 N5 Mo1' 118.6(4) . . ?
C17 N5 Fe1 116.8(6) . . ?
C21 N5 Fe1 125.9(4) . . ?
C24 N6 C21 119.8(6) . . ?
C24 N6 Mo2' 121.8(5) . . ?
C21 N6 Mo2' 118.3(5) . . ?
C24 N6 Mo2 114.5(4) . . ?
C21 N6 Mo2 125.6(5) . . ?
C25 N7 C29 117.0(6) . . ?
C25 N7 Fe1 116.0(5) . . ?
C29 N7 Fe1 127.0(5) . . ?
C25 N7 Mo1' 123.7(5) . . ?
C29 N7 Mo1' 119.3(4) . . ?
C32 N8 C29 119.0(5) . . ?
C32 N8 Mo2 115.6(4) . . ?
C29 N8 Mo2 125.4(4) . . ?
C32 N8 Mo2' 122.6(5) . . ?
C29 N8 Mo2' 118.4(4) . . ?
C33 N9 Fe1' 169.5(6) . . ?
C33 N9 Mo1 170.9(6) . . ?
C34 N10 Fe1 165.4(7) . . ?
C34 N10 Mo1' 169.5(7) . . ?
C8 O1 Fe1 129.7(4) . . ?
C8 O1 Mo1' 121.9(4) . . ?
C16 O2 Mo1' 122.3(4) . . ?
C16 O2 Fe1 130.1(4) . . ?
C24 O3 Fe1' 132.6(5) . . ?
C24 O3 Mo1 122.8(4) . . ?
C32 O4 Mo1 121.8(4) . . ?
C32 O4 Fe1' 131.3(4) . . ?
N1 C1 C2 124.4(7) . . ?
C3 C2 C1 119.0(7) . . ?
C2 C3 C4 119.3(7) . . ?
C3 C4 C5 118.6(7) . . ?
C3 C4 C6 124.1(7) . . ?
C5 C4 C6 117.3(6) . . ?
N1 C5 N2 116.7(5) . . ?
N1 C5 C4 121.9(6) . . ?
N2 C5 C4 121.4(6) . . ?
C7 C6 C4 121.0(6) . . ?
C6 C7 C8 120.2(7) . . ?
O1 C8 N2 118.8(6) . . ?
O1 C8 C7 120.8(6) . . ?
N2 C8 C7 120.4(6) . . ?
N3 C9 C10 123.9(7) . . ?
C11 C10 C9 119.0(8) . . ?
C10 C11 C12 119.1(7) . . ?
C11 C12 C13 118.9(7) . . ?
C11 C12 C14 123.8(7) . . ?
C13 C12 C14 117.3(7) . . ?
N3 C13 N4 116.2(5) . . ?
N3 C13 C12 121.8(6) . . ?
N4 C13 C12 122.0(6) . . ?
C15 C14 C12 120.4(7) . . ?
C14 C15 C16 120.7(7) . . ?
O2 C16 N4 119.1(6) . . ?
O2 C16 C15 121.0(6) . . ?
N4 C16 C15 119.8(7) . . ?
N5 C17 C18 125.2(9) . . ?
C17 C18 C19 117.4(7) . . ?
C18 C19 C20 119.9(7) . . ?
C19 C20 C21 117.9(8) . . ?
C19 C20 C22 123.7(7) . . ?
C21 C20 C22 118.5(7) . . ?
N5 C21 N6 116.7(6) . . ?
N5 C21 C20 122.4(6) . . ?
N6 C21 C20 120.9(7) . . ?
C23 C22 C20 119.5(7) . . ?
C22 C23 C24 120.6(8) . . ?
O3 C24 N6 119.5(6) . . ?
O3 C24 C23 119.8(7) . . ?
N6 C24 C23 120.7(6) . . ?
N7 C25 C26 124.3(7) . . ?
C25 C26 C27 119.6(8) . . ?
C26 C27 C28 119.1(7) . . ?
C30 C28 C27 123.6(6) . . ?
C30 C28 C29 118.4(6) . . ?
C27 C28 C29 117.9(6) . . ?
N7 C29 N8 116.3(5) . . ?
N7 C29 C28 122.1(6) . . ?
N8 C29 C28 121.6(5) . . ?
C31 C30 C28 120.0(6) . . ?
C30 C31 C32 119.9(6) . . ?
O4 C32 N8 119.1(5) . . ?
O4 C32 C31 119.9(5) . . ?
N8 C32 C31 121.0(6) . . ?
N9 C33 S1 178.6(6) . . ?
N10 C34 S2 171.8(11) . . ?
N10 C34 S2' 172.3(11) . . ?
Cl2 C35 Cl1 112.4(5) . . ?
Cl4' C36 Cl3 139.2(9) . . ?
Cl3 C36 Cl4 88.7(6) . . ?
Cl6 C37 Cl5 103.2(7) . . ?

_refine_diff_density_max         1.660
_refine_diff_density_min         -1.759
_refine_diff_density_rms         0.153

