# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_Compound1
_database_code_depnum_ccdc_archive 'CCDC 1518828'
_audit_update_record             
;
2016-11-23 deposited with the CCDC.
2017-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Compound1
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H11 B F4 Mo N4 O2'
_chemical_formula_sum            'C14 H11 B F4 Mo N4 O2'
_chemical_formula_weight         450.02

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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

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

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

_cell_length_a                   17.981(6)
_cell_length_b                   9.755(3)
_cell_length_c                   18.506(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3246.3(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5997
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      28.40

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_F_000             1776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.868
_shelx_estimated_absorpt_T_min   0.825
_shelx_estimated_absorpt_T_max   0.839
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5281
_exptl_absorpt_correction_T_max  0.5740
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20168
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.265
_diffrn_reflns_theta_max         28.404
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3999
_reflns_number_gt                2721
_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 APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  ciftab
_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)+(0.0576P)²+6.6049P] 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         3999
_refine_ls_number_parameters     236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0642
_refine_ls_wR_factor_ref         0.1497
_refine_ls_wR_factor_gt          0.1329
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.04315(2) 0.44147(5) 0.21116(2) 0.03117(16) Uani 1 1 d . . . . .
N2 N -0.0168(2) 0.5964(4) 0.1441(2) 0.0341(10) Uani 1 1 d . . . . .
N3 N 0.1067(3) 0.4761(6) 0.0945(3) 0.0512(13) Uani 1 1 d . . . . .
C7 C -0.0838(3) 0.6455(6) 0.1674(3) 0.0398(13) Uani 1 1 d . . . . .
C10 C 0.0083(3) 0.6411(6) 0.0802(3) 0.0430(13) Uani 1 1 d . . . . .
C11 C 0.0786(4) 0.5791(6) 0.0556(3) 0.0483(15) Uani 1 1 d . . . . .
C6 C -0.1258(4) 0.7407(6) 0.1275(3) 0.0495(15) Uani 1 1 d . . . . .
C9 C -0.0298(4) 0.7356(7) 0.0383(3) 0.0580(18) Uani 1 1 d . . . . .
H9 H -0.0095 0.7652 -0.0064 0.070 Uiso 1 1 calc R U . . .
C8 C -0.0958(5) 0.7855(7) 0.0610(4) 0.063(2) Uani 1 1 d . . . . .
H8 H -0.1219 0.8505 0.0325 0.076 Uiso 1 1 calc R U . . .
C12 C 0.1152(5) 0.6179(9) -0.0073(4) 0.074(2) Uani 1 1 d . . . . .
H12 H 0.0945 0.6899 -0.0354 0.089 Uiso 1 1 calc R U . . .
O1 O 0.1013(2) 0.2871(4) 0.2637(2) 0.0424(9) Uani 1 1 d . . . . .
N1 N -0.1088(2) 0.5948(5) 0.2322(2) 0.0406(11) Uani 1 1 d . . . . .
C1 C 0.0699(3) 0.2334(6) 0.3186(3) 0.0414(13) Uani 1 1 d . . . . .
C13 C 0.2039(4) 0.4612(10) 0.0103(4) 0.077(2) Uani 1 1 d . . . . .
H13 H 0.2488 0.4176 -0.0039 0.093 Uiso 1 1 calc R U . . .
C3 C -0.1741(3) 0.6366(7) 0.2558(4) 0.0546(17) Uani 1 1 d . . . . .
H3 H -0.1923 0.6001 0.3000 0.065 Uiso 1 1 calc R U . . .
C5 C -0.1950(4) 0.7823(7) 0.1551(4) 0.0613(19) Uani 1 1 d . . . . .
H5 H -0.2251 0.8449 0.1288 0.074 Uiso 1 1 calc R U . . .
N4 N 0.1779(4) 0.5589(8) -0.0301(3) 0.086(2) Uani 1 1 d . . . . .
C4 C -0.2181(4) 0.7326(8) 0.2187(4) 0.066(2) Uani 1 1 d . . . . .
H4 H -0.2641 0.7622 0.2387 0.079 Uiso 1 1 calc R U . . .
C14 C 0.1692(4) 0.4174(9) 0.0731(4) 0.067(2) Uani 1 1 d . . . . .
H14 H 0.1903 0.3452 0.1008 0.080 Uiso 1 1 calc R U . . .
O2 O 0.0118(2) 0.2824(4) 0.34577(18) 0.0393(9) Uani 1 1 d . . . . .
C2 C 0.1030(5) 0.1050(7) 0.3498(4) 0.071(2) Uani 1 1 d . . . . .
H2A H 0.0761 0.0797 0.3939 0.107 Uiso 1 1 calc R U . . .
H2B H 0.1555 0.1209 0.3614 0.107 Uiso 1 1 calc R U . . .
H2C H 0.0991 0.0304 0.3145 0.107 Uiso 1 1 calc R U . . .
F3 F 0.3214(4) 0.5452(10) 0.1411(7) 0.262(7) Uani 1 1 d . . . . .
F1 F 0.3334(4) 0.3349(7) 0.1134(4) 0.149(2) Uani 1 1 d . . . . .
F4 F 0.3934(6) 0.4785(11) 0.0573(5) 0.240(5) Uani 1 1 d . . . . .
F2 F 0.4258(4) 0.4342(10) 0.1667(5) 0.192(4) Uani 1 1 d . . . . .
B1 B 0.3671(6) 0.4574(12) 0.1198(7) 0.084(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O1 2.075(4) . ?
Mo1 Mo1 2.1155(9) 4 ?
Mo1 O2 2.119(4) 4 ?
Mo1 N1 2.174(4) 4 ?
Mo1 N2 2.233(4) . ?
Mo1 N3 2.466(5) . ?
N2 C10 1.339(6) . ?
N2 C7 1.366(7) . ?
N3 C14 1.321(8) . ?
N3 C11 1.335(8) . ?
C7 N1 1.373(7) . ?
C7 C6 1.406(7) . ?
C10 C9 1.386(8) . ?
C10 C11 1.474(9) . ?
C11 C12 1.389(8) . ?
C6 C5 1.405(9) . ?
C6 C8 1.412(9) . ?
C9 C8 1.349(10) . ?
C12 N4 1.335(10) . ?
O1 C1 1.275(7) . ?
N1 C3 1.318(7) . ?
N1 Mo1 2.174(4) 4 ?
C1 O2 1.255(6) . ?
C1 C2 1.503(8) . ?
C13 N4 1.298(10) . ?
C13 C14 1.388(10) . ?
C3 C4 1.406(9) . ?
C5 C4 1.340(10) . ?
O2 Mo1 2.119(4) 4 ?
F3 B1 1.251(12) . ?
F1 B1 1.345(12) . ?
F4 B1 1.266(13) . ?
F2 B1 1.386(13) . ?

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 Mo1 92.92(10) . 4 ?
O1 Mo1 O2 86.37(15) . 4 ?
Mo1 Mo1 O2 89.77(10) 4 4 ?
O1 Mo1 N1 89.97(16) . 4 ?
Mo1 Mo1 N1 94.04(13) 4 4 ?
O2 Mo1 N1 174.85(16) 4 4 ?
O1 Mo1 N2 174.16(15) . . ?
Mo1 Mo1 N2 91.35(12) 4 . ?
O2 Mo1 N2 89.66(15) 4 . ?
N1 Mo1 N2 93.70(16) 4 . ?
O1 Mo1 N3 106.04(16) . . ?
Mo1 Mo1 N3 159.23(12) 4 . ?
O2 Mo1 N3 83.18(16) 4 . ?
N1 Mo1 N3 94.37(17) 4 . ?
N2 Mo1 N3 69.18(17) . . ?
C10 N2 C7 117.5(5) . . ?
C10 N2 Mo1 123.2(4) . . ?
C7 N2 Mo1 119.2(3) . . ?
C14 N3 C11 119.1(6) . . ?
C14 N3 Mo1 126.6(5) . . ?
C11 N3 Mo1 113.6(4) . . ?
N2 C7 N1 116.0(5) . . ?
N2 C7 C6 122.7(5) . . ?
N1 C7 C6 121.4(6) . . ?
N2 C10 C9 122.9(6) . . ?
N2 C10 C11 115.4(5) . . ?
C9 C10 C11 121.6(6) . . ?
N3 C11 C12 118.5(7) . . ?
N3 C11 C10 117.8(5) . . ?
C12 C11 C10 123.6(6) . . ?
C5 C6 C7 118.4(6) . . ?
C5 C6 C8 124.4(6) . . ?
C7 C6 C8 117.2(6) . . ?
C8 C9 C10 120.0(6) . . ?
C9 C8 C6 119.7(6) . . ?
N4 C12 C11 123.2(7) . . ?
C1 O1 Mo1 116.7(3) . . ?
C3 N1 C7 118.1(5) . . ?
C3 N1 Mo1 122.4(4) . 4 ?
C7 N1 Mo1 119.4(4) . 4 ?
O2 C1 O1 122.1(5) . . ?
O2 C1 C2 119.6(6) . . ?
O1 C1 C2 118.3(5) . . ?
N4 C13 C14 123.2(8) . . ?
N1 C3 C4 123.1(6) . . ?
C4 C5 C6 119.3(6) . . ?
C13 N4 C12 116.0(6) . . ?
C5 C4 C3 119.7(6) . . ?
N3 C14 C13 119.9(8) . . ?
C1 O2 Mo1 117.9(3) . 4 ?
F3 B1 F4 114.9(12) . . ?
F3 B1 F1 109.8(10) . . ?
F4 B1 F1 103.5(11) . . ?
F3 B1 F2 114.5(11) . . ?
F4 B1 F2 108.3(11) . . ?
F1 B1 F2 104.7(9) . . ?

_refine_diff_density_max         1.144
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.123

_exptl_crystal_recrystallization_method 'Slow diffusion'
_chemical_properties_physical    ', Air-sensitive,Hygroscopic'
####################################################################### 
# 
# 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_Compound6A
_database_code_depnum_ccdc_archive 'CCDC 907056'
_audit_update_record             
;
2016-11-23 deposited with the CCDC.
2017-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Compound6A
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H7 Cl Cu N3 O4 S'
_chemical_formula_sum            'C11 H7 Cl Cu N3 O4 S'
_chemical_formula_weight         376.25

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'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   7.0405(10)
_cell_length_b                   13.4755(18)
_cell_length_c                   13.4023(18)
_cell_angle_alpha                90
_cell_angle_beta                 101.378(2)
_cell_angle_gamma                90
_cell_volume                     1246.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2253
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      28.18

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.005
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.290
_exptl_absorpt_coefficient_mu    2.153
_shelx_estimated_absorpt_T_min   0.528
_shelx_estimated_absorpt_T_max   0.574
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5281
_exptl_absorpt_correction_T_max  0.5740
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7938
_diffrn_reflns_av_unetI/netI     0.0716
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.165
_diffrn_reflns_theta_max         28.569
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3078
_reflns_number_gt                2272
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  ciftab
_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)+(0.0609P)²+1.5978P] 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         3078
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1337
_refine_ls_wR_factor_gt          0.1129
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_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
Cu1 Cu 0.90333(6) 0.44905(3) 0.55815(3) 0.01987(16) Uani 1 1 d . . . . .
Cl1 Cl 1.22739(12) 0.45476(6) 0.78860(7) 0.0191(2) Uani 1 1 d . . . . .
O3 O 1.1512(4) 0.4679(2) 0.8799(2) 0.0281(6) Uani 1 1 d . . . . .
O4 O 1.4249(4) 0.4890(2) 0.8056(2) 0.0242(6) Uani 1 1 d . . . . .
C8 C 0.9784(5) 0.2435(3) 0.5377(3) 0.0179(7) Uani 1 1 d . . . . .
O2 O 1.2183(4) 0.3514(2) 0.7598(2) 0.0246(6) Uani 1 1 d . . . . .
O1 O 1.1131(4) 0.5129(2) 0.7070(2) 0.0315(7) Uani 1 1 d . . . . .
N3 N 0.7582(4) 0.3263(2) 0.6288(2) 0.0208(7) Uani 1 1 d . . . . .
C1 C 1.4020(5) 0.4346(3) 0.3957(3) 0.0212(8) Uani 1 1 d . . . . .
H1 H 1.4436 0.4986 0.3793 0.025 Uiso 1 1 calc R U . . .
N1 N 1.2478(4) 0.4298(2) 0.4394(2) 0.0190(6) Uani 1 1 d . . . . .
C11 C 0.6103(5) 0.3072(3) 0.6800(3) 0.0216(8) Uani 1 1 d . . . . .
H11 H 0.5473 0.3582 0.7100 0.026 Uiso 1 1 calc R U . . .
C9 C 0.8204(5) 0.2438(3) 0.5951(3) 0.0181(7) Uani 1 1 d . . . . .
N2 N 1.0363(4) 0.3330(2) 0.5124(2) 0.0167(6) Uani 1 1 d . . . . .
S1 S 0.70330(13) 0.13825(7) 0.62296(7) 0.0213(2) Uani 1 1 d . . . . .
C7 C 1.0637(5) 0.1538(3) 0.5135(3) 0.0206(7) Uani 1 1 d . . . . .
H7 H 1.0142 0.0917 0.5304 0.025 Uiso 1 1 calc R U . . .
C5 C 1.1896(5) 0.3369(3) 0.4640(3) 0.0173(7) Uani 1 1 d . . . . .
C10 C 0.5611(5) 0.2093(3) 0.6842(3) 0.0218(8) Uani 1 1 d . . . . .
H10 H 0.4623 0.1844 0.7165 0.026 Uiso 1 1 calc R U . . .
C4 C 1.2864(5) 0.2498(3) 0.4415(3) 0.0205(7) Uani 1 1 d . . . . .
C6 C 1.2164(5) 0.1574(3) 0.4662(3) 0.0213(8) Uani 1 1 d . . . . .
H6 H 1.2756 0.0978 0.4497 0.026 Uiso 1 1 calc R U . . .
C3 C 1.4472(5) 0.2598(3) 0.3936(3) 0.0190(7) Uani 1 1 d . . . . .
H3 H 1.5127 0.2025 0.3766 0.023 Uiso 1 1 calc R U . . .
C2 C 1.5083(5) 0.3525(3) 0.3717(3) 0.0208(8) Uani 1 1 d . . . . .
H2 H 1.6184 0.3610 0.3414 0.025 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.953(3) 3_766 ?
Cu1 N2 1.981(3) . ?
Cu1 N3 2.249(3) . ?
Cu1 O1 2.395(3) . ?
Cu1 Cu1 2.6468(9) 3_766 ?
Cl1 O4 1.440(3) . ?
Cl1 O3 1.440(3) . ?
Cl1 O2 1.443(3) . ?
Cl1 O1 1.453(3) . ?
C8 N2 1.337(5) . ?
C8 C7 1.416(5) . ?
C8 C9 1.472(5) . ?
N3 C9 1.307(5) . ?
N3 C11 1.379(4) . ?
C1 N1 1.334(5) . ?
C1 C2 1.407(5) . ?
N1 C5 1.377(5) . ?
N1 Cu1 1.953(3) 3_766 ?
C11 C10 1.368(5) . ?
C9 S1 1.722(4) . ?
N2 C5 1.366(4) . ?
S1 C10 1.707(4) . ?
C7 C6 1.353(5) . ?
C5 C4 1.419(5) . ?
C4 C6 1.403(5) . ?
C4 C3 1.414(5) . ?
C3 C2 1.372(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
N1 Cu1 N2 163.26(12) 3_766 . ?
N1 Cu1 N3 108.28(12) 3_766 . ?
N2 Cu1 N3 80.27(12) . . ?
N1 Cu1 O1 86.24(12) 3_766 . ?
N2 Cu1 O1 106.86(11) . . ?
N3 Cu1 O1 99.82(11) . . ?
N1 Cu1 Cu1 85.48(9) 3_766 3_766 ?
N2 Cu1 Cu1 84.16(9) . 3_766 ?
N3 Cu1 Cu1 163.46(9) . 3_766 ?
O1 Cu1 Cu1 89.98(8) . 3_766 ?
O4 Cl1 O3 109.62(17) . . ?
O4 Cl1 O2 110.00(16) . . ?
O3 Cl1 O2 109.98(17) . . ?
O4 Cl1 O1 108.69(17) . . ?
O3 Cl1 O1 109.25(18) . . ?
O2 Cl1 O1 109.28(17) . . ?
N2 C8 C7 123.2(3) . . ?
N2 C8 C9 115.4(3) . . ?
C7 C8 C9 121.3(3) . . ?
Cl1 O1 Cu1 126.30(18) . . ?
C9 N3 C11 110.5(3) . . ?
C9 N3 Cu1 105.6(2) . . ?
C11 N3 Cu1 142.8(3) . . ?
N1 C1 C2 125.3(4) . . ?
C1 N1 C5 117.1(3) . . ?
C1 N1 Cu1 117.4(3) . 3_766 ?
C5 N1 Cu1 124.5(2) . 3_766 ?
C10 C11 N3 115.0(3) . . ?
N3 C9 C8 121.4(3) . . ?
N3 C9 S1 114.8(3) . . ?
C8 C9 S1 123.7(3) . . ?
C8 N2 C5 117.7(3) . . ?
C8 N2 Cu1 116.6(2) . . ?
C5 N2 Cu1 125.6(2) . . ?
C10 S1 C9 89.57(18) . . ?
C6 C7 C8 119.2(3) . . ?
N2 C5 N1 116.7(3) . . ?
N2 C5 C4 121.7(3) . . ?
N1 C5 C4 121.5(3) . . ?
C11 C10 S1 110.1(3) . . ?
C6 C4 C3 122.7(3) . . ?
C6 C4 C5 118.6(3) . . ?
C3 C4 C5 118.6(3) . . ?
C7 C6 C4 119.4(3) . . ?
C2 C3 C4 119.8(3) . . ?
C3 C2 C1 117.7(3) . . ?

_refine_diff_density_max         0.931
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.172




#===END







_exptl_crystal_recrystallization_method 'Slow diffusion'
_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Hygroscopic'
####################################################################### 
# 
# 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_Compound6
_database_code_depnum_ccdc_archive 'CCDC 907055'
_audit_update_record             
;
2016-11-23 deposited with the CCDC.
2017-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Compound6
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H16 Cl2 Cu2 N8 O8'
_chemical_formula_sum            'C26 H19 Cl2 Cu2 N9 O8'
_chemical_formula_weight         783.48

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'
Cu Cu 0.3201 1.2651 '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/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   8.8107(5)
_cell_length_b                   13.3646(8)
_cell_length_c                   23.9099(15)
_cell_angle_alpha                90
_cell_angle_beta                 97.5930(10)
_cell_angle_gamma                90
_cell_volume                     2790.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4916
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      28.27

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_F_000             1576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.280
_exptl_absorpt_coefficient_mu    1.786
_shelx_estimated_absorpt_T_min   0.590
_shelx_estimated_absorpt_T_max   0.635
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5902
_exptl_absorpt_correction_T_max  0.6346
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14718
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.297
_diffrn_reflns_theta_max         25.495
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5160
_reflns_number_gt                4226
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  ciftab
_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)+(0.0670P)²+0.3627P] 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         5160
_refine_ls_number_parameters     425
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1119
_refine_ls_wR_factor_gt          0.1042
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_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
Cu1 Cu 0.47893(4) 0.18386(3) 0.08305(2) 0.01731(13) Uani 1 1 d . . . . .
Cu2 Cu 0.37763(4) 0.04922(3) 0.14864(2) 0.01740(13) Uani 1 1 d . . . . .
Cl2 Cl 0.83460(9) -0.05784(6) 0.27497(3) 0.0232(2) Uani 1 1 d . . . . .
N2 N 0.5063(3) -0.04647(19) 0.10875(11) 0.0157(6) Uani 1 1 d . . . . .
N1 N 0.6017(3) 0.07831(19) 0.05528(11) 0.0161(6) Uani 1 1 d . . . . .
N4 N 0.2964(3) -0.2768(2) 0.23074(12) 0.0237(6) Uani 1 1 d . . . . .
C7 C 0.5799(4) -0.2186(2) 0.09904(13) 0.0181(7) Uani 1 1 d . . . . .
H7 H 0.5664 -0.2867 0.1086 0.022 Uiso 1 1 calc R U . . .
N8 N 0.6111(3) 0.5400(2) 0.06134(12) 0.0243(7) Uani 1 1 d . . . . .
C3 C 0.7906(4) -0.0598(2) 0.00827(13) 0.0181(7) Uani 1 1 d . . . . .
H3 H 0.8549 -0.1060 -0.0075 0.022 Uiso 1 1 calc R U . . .
N7 N 0.5591(3) 0.3343(2) 0.06985(11) 0.0184(6) Uani 1 1 d . . . . .
C9 C 0.4007(4) -0.1638(2) 0.16777(13) 0.0179(7) Uani 1 1 d . . . . .
N5 N 0.1758(3) 0.1199(2) 0.12802(11) 0.0181(6) Uani 1 1 d . . . . .
N6 N 0.3030(3) 0.2621(2) 0.10366(11) 0.0168(6) Uani 1 1 d . . . . .
C16 C 0.0502(4) 0.2810(2) 0.13297(13) 0.0180(7) Uani 1 1 d . . . . .
C2 C 0.7908(4) 0.0394(2) -0.00625(14) 0.0188(7) Uani 1 1 d . . . . .
H2 H 0.8557 0.0631 -0.0321 0.023 Uiso 1 1 calc R U . . .
C8 C 0.4985(3) -0.1422(2) 0.12392(13) 0.0159(7) Uani 1 1 d . . . . .
C15 C -0.0796(4) 0.2330(3) 0.15016(13) 0.0212(7) Uani 1 1 d . . . . .
H15 H -0.1639 0.2712 0.1593 0.025 Uiso 1 1 calc R U . . .
C23 C 0.7141(4) 0.4729(3) 0.05037(14) 0.0220(7) Uani 1 1 d . . . . .
H23 H 0.8081 0.4953 0.0393 0.026 Uiso 1 1 calc R U . . .
C21 C 0.4547(4) 0.4012(2) 0.08082(12) 0.0177(7) Uani 1 1 d . . . . .
C6 C 0.6769(4) -0.1939(2) 0.06170(14) 0.0184(7) Uani 1 1 d . . . . .
H6 H 0.7334 -0.2443 0.0455 0.022 Uiso 1 1 calc R U . . .
C11 C 0.2220(4) -0.1972(2) 0.24783(14) 0.0219(7) Uani 1 1 d . . . . .
H11 H 0.1558 -0.2063 0.2757 0.026 Uiso 1 1 calc R U . . .
O8 O 0.7905(4) -0.0673(2) 0.21537(11) 0.0407(7) Uani 1 1 d . . . . .
C12 C 0.2382(4) -0.1020(3) 0.22610(13) 0.0205(7) Uani 1 1 d . . . . .
H12 H 0.1847 -0.0477 0.2400 0.025 Uiso 1 1 calc R U . . .
O5 O 0.9374(3) 0.0253(2) 0.28560(12) 0.0407(7) Uani 1 1 d . . . . .
C4 C 0.6933(3) -0.0922(2) 0.04706(13) 0.0163(7) Uani 1 1 d . . . . .
C20 C 0.3109(4) 0.3613(2) 0.09904(13) 0.0183(7) Uani 1 1 d . . . . .
N3 N 0.3264(3) -0.0853(2) 0.18651(11) 0.0181(6) Uani 1 1 d . . . . .
C17 C 0.1742(4) 0.2214(2) 0.12148(13) 0.0171(7) Uani 1 1 d . . . . .
C19 C 0.1926(4) 0.4259(3) 0.11137(14) 0.0222(7) Uani 1 1 d . . . . .
H19 H 0.2032 0.4963 0.1081 0.027 Uiso 1 1 calc R U . . .
C5 C 0.6015(3) -0.0210(2) 0.07040(12) 0.0155(7) Uani 1 1 d . . . . .
O6 O 0.9084(3) -0.14864(19) 0.29690(10) 0.0317(6) Uani 1 1 d . . . . .
C18 C 0.0635(4) 0.3861(3) 0.12794(14) 0.0213(7) Uani 1 1 d . . . . .
H18 H -0.0171 0.4286 0.1361 0.026 Uiso 1 1 calc R U . . .
C1 C 0.6938(4) 0.1050(2) 0.01762(12) 0.0173(7) Uani 1 1 d . . . . .
H1 H 0.6933 0.1732 0.0063 0.021 Uiso 1 1 calc R U . . .
C14 C -0.0815(4) 0.1316(3) 0.15341(13) 0.0214(7) Uani 1 1 d . . . . .
H14 H -0.1691 0.0976 0.1630 0.026 Uiso 1 1 calc R U . . .
C10 C 0.3863(4) -0.2587(2) 0.19102(14) 0.0212(7) Uani 1 1 d . . . . .
H10 H 0.4426 -0.3126 0.1781 0.025 Uiso 1 1 calc R U . . .
C13 C 0.0490(4) 0.0774(3) 0.14226(13) 0.0208(7) Uani 1 1 d . . . . .
H13 H 0.0464 0.0065 0.1451 0.025 Uiso 1 1 calc R U . . .
C24 C 0.6888(4) 0.3707(2) 0.05452(13) 0.0192(7) Uani 1 1 d . . . . .
H24 H 0.7659 0.3254 0.0462 0.023 Uiso 1 1 calc R U . . .
C22 C 0.4813(4) 0.5036(3) 0.07661(14) 0.0222(7) Uani 1 1 d . . . . .
H22 H 0.4046 0.5492 0.0849 0.027 Uiso 1 1 calc R U . . .
O7 O 0.7025(4) -0.0414(2) 0.30275(15) 0.0517(9) Uani 1 1 d . . . . .
Cl1 Cl 0.07487(9) 0.71444(6) 0.06211(3) 0.01883(19) Uani 1 1 d . . . . .
O4 O 0.0179(3) 0.73684(19) 0.00389(10) 0.0286(6) Uani 1 1 d . . . . .
O3 O 0.0537(3) 0.80035(17) 0.09642(10) 0.0242(5) Uani 1 1 d . . . . .
O1 O 0.2358(3) 0.69049(18) 0.06601(10) 0.0250(6) Uani 1 1 d . . . . .
O2 O -0.0063(3) 0.63036(19) 0.08060(11) 0.0322(6) Uani 1 1 d . . . . .
N1S N 0.5062(3) 0.1208(2) 0.20926(12) 0.0228(6) Uani 1 1 d . . . . .
C2S C 0.6534(4) 0.1916(3) 0.30180(15) 0.0300(9) Uani 1 1 d . . . . .
H2S1 H 0.6180 0.2600 0.3072 0.045 Uiso 1 1 calc R U . . .
H2S2 H 0.7636 0.1924 0.2994 0.045 Uiso 1 1 calc R U . . .
H2S3 H 0.6334 0.1500 0.3338 0.045 Uiso 1 1 calc R U . . .
C1S C 0.5720(4) 0.1507(2) 0.24987(15) 0.0218(7) 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
Cu1 N1 1.947(3) . ?
Cu1 N6 1.985(3) . ?
Cu1 N7 2.168(3) . ?
Cu1 Cu2 2.6199(5) . ?
Cu2 N1S 1.966(3) . ?
Cu2 N5 2.016(3) . ?
Cu2 N2 2.029(3) . ?
Cu2 N3 2.089(3) . ?
Cl2 O7 1.431(3) . ?
Cl2 O8 1.432(3) . ?
Cl2 O5 1.435(3) . ?
Cl2 O6 1.442(3) . ?
N2 C8 1.334(4) . ?
N2 C5 1.365(4) . ?
N1 C1 1.338(4) . ?
N1 C5 1.376(4) . ?
N4 C10 1.336(4) . ?
N4 C11 1.341(4) . ?
C7 C6 1.356(5) . ?
C7 C8 1.422(5) . ?
N8 C23 1.327(4) . ?
N8 C22 1.337(4) . ?
C3 C2 1.370(4) . ?
C3 C4 1.412(4) . ?
N7 C21 1.333(4) . ?
N7 C24 1.337(4) . ?
C9 N3 1.344(4) . ?
C9 C10 1.397(5) . ?
C9 C8 1.471(5) . ?
N5 C13 1.337(4) . ?
N5 C17 1.366(4) . ?
N6 C20 1.333(4) . ?
N6 C17 1.376(4) . ?
C16 C17 1.408(4) . ?
C16 C18 1.416(5) . ?
C16 C15 1.419(5) . ?
C2 C1 1.398(5) . ?
C15 C14 1.357(5) . ?
C23 C24 1.389(5) . ?
C21 C22 1.396(5) . ?
C21 C20 1.492(5) . ?
C6 C4 1.415(4) . ?
C11 C12 1.389(5) . ?
C12 N3 1.321(4) . ?
C4 C5 1.411(4) . ?
C20 C19 1.414(5) . ?
C19 C18 1.361(5) . ?
C14 C13 1.414(5) . ?
Cl1 O2 1.433(3) . ?
Cl1 O3 1.437(2) . ?
Cl1 O1 1.444(2) . ?
Cl1 O4 1.447(2) . ?
N1S C1S 1.136(4) . ?
C2S C1S 1.456(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
N1 Cu1 N6 162.47(11) . . ?
N1 Cu1 N7 114.58(10) . . ?
N6 Cu1 N7 80.08(10) . . ?
N1 Cu1 Cu2 87.43(8) . . ?
N6 Cu1 Cu2 82.77(8) . . ?
N7 Cu1 Cu2 150.16(7) . . ?
N1S Cu2 N5 110.85(11) . . ?
N1S Cu2 N2 110.49(11) . . ?
N5 Cu2 N2 135.21(10) . . ?
N1S Cu2 N3 103.64(11) . . ?
N5 Cu2 N3 105.98(10) . . ?
N2 Cu2 N3 80.05(10) . . ?
N1S Cu2 Cu1 84.17(9) . . ?
N5 Cu2 Cu1 83.75(8) . . ?
N2 Cu2 Cu1 84.02(7) . . ?
N3 Cu2 Cu1 163.89(7) . . ?
O7 Cl2 O8 110.2(2) . . ?
O7 Cl2 O5 109.38(19) . . ?
O8 Cl2 O5 109.06(17) . . ?
O7 Cl2 O6 108.39(17) . . ?
O8 Cl2 O6 109.72(15) . . ?
O5 Cl2 O6 110.11(17) . . ?
C8 N2 C5 118.7(3) . . ?
C8 N2 Cu2 115.1(2) . . ?
C5 N2 Cu2 126.1(2) . . ?
C1 N1 C5 117.1(3) . . ?
C1 N1 Cu1 116.8(2) . . ?
C5 N1 Cu1 126.1(2) . . ?
C10 N4 C11 115.7(3) . . ?
C6 C7 C8 119.8(3) . . ?
C23 N8 C22 116.1(3) . . ?
C2 C3 C4 119.0(3) . . ?
C21 N7 C24 116.6(3) . . ?
C21 N7 Cu1 110.3(2) . . ?
C24 N7 Cu1 133.1(2) . . ?
N3 C9 C10 120.1(3) . . ?
N3 C9 C8 116.2(3) . . ?
C10 C9 C8 123.7(3) . . ?
C13 N5 C17 117.0(3) . . ?
C13 N5 Cu2 118.6(2) . . ?
C17 N5 Cu2 119.3(2) . . ?
C20 N6 C17 118.2(3) . . ?
C20 N6 Cu1 116.9(2) . . ?
C17 N6 Cu1 124.9(2) . . ?
C17 C16 C18 118.0(3) . . ?
C17 C16 C15 118.4(3) . . ?
C18 C16 C15 123.5(3) . . ?
C3 C2 C1 118.8(3) . . ?
N2 C8 C7 121.9(3) . . ?
N2 C8 C9 116.0(3) . . ?
C7 C8 C9 122.2(3) . . ?
C14 C15 C16 119.0(3) . . ?
N8 C23 C24 122.0(3) . . ?
N7 C21 C22 121.1(3) . . ?
N7 C21 C20 116.9(3) . . ?
C22 C21 C20 122.0(3) . . ?
C7 C6 C4 119.4(3) . . ?
N4 C11 C12 122.2(3) . . ?
N3 C12 C11 121.5(3) . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 C6 117.9(3) . . ?
C3 C4 C6 123.2(3) . . ?
N6 C20 C19 122.9(3) . . ?
N6 C20 C21 115.8(3) . . ?
C19 C20 C21 121.3(3) . . ?
C12 N3 C9 117.7(3) . . ?
C12 N3 Cu2 129.6(2) . . ?
C9 N3 Cu2 112.6(2) . . ?
N5 C17 N6 115.5(3) . . ?
N5 C17 C16 122.4(3) . . ?
N6 C17 C16 122.0(3) . . ?
C18 C19 C20 119.3(3) . . ?
N2 C5 N1 116.1(3) . . ?
N2 C5 C4 122.2(3) . . ?
N1 C5 C4 121.8(3) . . ?
C19 C18 C16 119.6(3) . . ?
N1 C1 C2 124.4(3) . . ?
C15 C14 C13 119.0(3) . . ?
N4 C10 C9 122.7(3) . . ?
N5 C13 C14 123.9(3) . . ?
N7 C24 C23 121.9(3) . . ?
N8 C22 C21 122.3(3) . . ?
O2 Cl1 O3 110.04(15) . . ?
O2 Cl1 O1 109.38(15) . . ?
O3 Cl1 O1 109.90(14) . . ?
O2 Cl1 O4 109.59(15) . . ?
O3 Cl1 O4 109.21(14) . . ?
O1 Cl1 O4 108.69(15) . . ?
C1S N1S Cu2 168.8(3) . . ?
N1S C1S C2S 178.3(4) . . ?

_refine_diff_density_max         1.517
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.125

_exptl_crystal_recrystallization_method 'Slow diffusion'
_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Hygroscopic'
####################################################################### 
# 
# 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_Compound3A
_database_code_depnum_ccdc_archive 'CCDC 907052'
_audit_update_record             
;
2016-11-23 deposited with the CCDC.
2017-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Compound2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H20 Cl2 N6 O12 Ru2 S2'
_chemical_formula_sum            'C34 H32 Cl2 N10 O12 Ru2 S2'
_chemical_formula_weight         1109.85

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'
Ru Ru -1.2594 0.8363 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   12.3747(12)
_cell_length_b                   17.9206(19)
_cell_length_c                   19.028(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.200(2)
_cell_angle_gamma                90
_cell_volume                     4218.7(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2667
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      24.50

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_F_000             2224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.014
_shelx_estimated_absorpt_T_min   0.800
_shelx_estimated_absorpt_T_max   0.823
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8002
_exptl_absorpt_correction_T_max  0.8229
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27924
_diffrn_reflns_av_unetI/netI     0.1005
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.000
_diffrn_reflns_theta_max         28.347
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10396
_reflns_number_gt                6936
_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 APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  ciftab
_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)+(0.0476P)²] 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         10396
_refine_ls_number_parameters     544
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_ref         0.1263
_refine_ls_wR_factor_gt          0.1104
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.015
_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
Ru1 Ru 0.08434(3) 0.79407(2) 0.02328(2) 0.00901(10) Uani 1 1 d . . . . .
Ru2 Ru 0.01118(3) 0.70738(2) -0.05229(2) 0.00949(10) Uani 1 1 d . . . . .
S1 S -0.16377(10) 0.48289(6) -0.08734(7) 0.0156(3) Uani 1 1 d . . . . .
S2 S 0.05532(10) 1.02335(7) 0.13627(7) 0.0170(3) Uani 1 1 d . . . . .
Cl1 Cl -0.36239(10) 0.67402(8) 0.07029(8) 0.0252(3) Uani 1 1 d D . . . .
O1 O 0.2247(2) 0.73264(17) 0.03021(18) 0.0134(7) Uani 1 1 d . . . . .
N1 N 0.0240(3) 0.7378(2) 0.1087(2) 0.0097(8) Uani 1 1 d . . . . .
O4 O 0.0660(3) 0.76539(17) -0.13768(18) 0.0144(7) Uani 1 1 d . . . . .
N5 N -0.0555(3) 0.8550(2) 0.0171(2) 0.0105(8) Uani 1 1 d . . . . .
O2 O 0.1582(2) 0.65105(17) -0.04808(18) 0.0134(7) Uani 1 1 d . . . . .
N2 N -0.0434(3) 0.6473(2) 0.0316(2) 0.0109(8) Uani 1 1 d . . . . .
N4 N -0.1327(3) 0.7667(2) -0.0571(2) 0.0115(8) Uani 1 1 d . . . . .
O3 O 0.1433(2) 0.84867(16) -0.06499(17) 0.0120(7) Uani 1 1 d . . . . .
N6 N 0.1244(3) 0.8999(2) 0.0864(2) 0.0121(6) Uani 1 1 d . U . . .
C3 C 0.1241(4) 0.8237(2) -0.1259(3) 0.0132(10) Uani 1 1 d . . . . .
C9 C -0.0306(3) 0.6708(2) 0.0995(3) 0.0101(10) Uani 1 1 d . . . . .
C1 C 0.2333(4) 0.6754(3) -0.0085(3) 0.0151(11) Uani 1 1 d . . . . .
C2 C 0.3396(4) 0.6342(3) -0.0072(3) 0.0220(12) Uani 1 1 d . . . . .
H2A H 0.3273 0.5817 -0.0194 0.033 Uiso 1 1 calc R U . . .
H2B H 0.3727 0.6374 0.0399 0.033 Uiso 1 1 calc R U . . .
H2C H 0.3881 0.6568 -0.0413 0.033 Uiso 1 1 calc R U . . .
C20 C -0.1439(4) 0.8321(2) -0.0208(3) 0.0118(10) Uani 1 1 d . . . . .
C13 C -0.1021(4) 0.5609(3) -0.0531(3) 0.0135(10) Uani 1 1 d . . . . .
C4 C 0.1691(4) 0.8624(3) -0.1885(3) 0.0163(11) Uani 1 1 d . . . . .
H4A H 0.1969 0.9115 -0.1745 0.024 Uiso 1 1 calc R U . . .
H4B H 0.1120 0.8685 -0.2245 0.024 Uiso 1 1 calc R U . . .
H4C H 0.2280 0.8325 -0.2076 0.024 Uiso 1 1 calc R U . . .
C24 C 0.0382(4) 0.9431(2) 0.0886(3) 0.0116(10) Uani 1 1 d . . . . .
C19 C -0.2415(4) 0.8730(3) -0.0219(3) 0.0152(11) Uani 1 1 d . . . . .
C7 C -0.0587(4) 0.6608(3) 0.2244(3) 0.0132(10) Uani 1 1 d . . . . .
H7 H -0.0853 0.6348 0.2640 0.016 Uiso 1 1 calc R U . . .
N3 N -0.0590(3) 0.6039(2) -0.1018(2) 0.0129(9) Uani 1 1 d . . . . .
C15 C -0.1267(4) 0.5086(3) -0.1695(3) 0.0170(11) Uani 1 1 d . . . . .
H15 H -0.1424 0.4808 -0.2110 0.020 Uiso 1 1 calc R U . . .
C8 C -0.0718(3) 0.6311(2) 0.1568(3) 0.0115(10) Uani 1 1 d . . . . .
O8 O -0.2605(3) 0.7123(2) 0.0740(2) 0.0351(11) Uani 1 1 d D . . . .
C10 C -0.1237(4) 0.5622(3) 0.1426(3) 0.0144(10) Uani 1 1 d . . . . .
H10 H -0.1511 0.5331 0.1800 0.017 Uiso 1 1 calc R U . . .
C23 C -0.0614(4) 0.9208(2) 0.0516(2) 0.0105(10) Uani 1 1 d . . . . .
C17 C -0.3147(4) 0.7803(3) -0.0995(3) 0.0185(11) Uani 1 1 d . . . . .
H17 H -0.3724 0.7611 -0.1278 0.022 Uiso 1 1 calc R U . . .
C22 C -0.1569(4) 0.9645(3) 0.0524(3) 0.0158(11) Uani 1 1 d . . . . .
H22 H -0.1587 1.0099 0.0781 0.019 Uiso 1 1 calc R U . . .
C18 C -0.3282(4) 0.8451(3) -0.0639(3) 0.0183(11) Uani 1 1 d . . . . .
H18 H -0.3948 0.8713 -0.0670 0.022 Uiso 1 1 calc R U . . .
C16 C -0.2179(4) 0.7420(3) -0.0952(3) 0.0164(11) Uani 1 1 d . . . . .
H16 H -0.2114 0.6964 -0.1201 0.020 Uiso 1 1 calc R U . . .
C26 C 0.1857(4) 0.9989(3) 0.1539(3) 0.0146(10) Uani 1 1 d . . . . .
H26 H 0.2355 1.0280 0.1809 0.018 Uiso 1 1 calc R U . . .
C25 C 0.2092(4) 0.9319(2) 0.1241(3) 0.0121(6) Uani 1 1 d . U . . .
H25 H 0.2782 0.9090 0.1287 0.015 Uiso 1 1 calc R U . . .
C5 C 0.0349(4) 0.7636(3) 0.1740(3) 0.0141(10) Uani 1 1 d . . . . .
H5 H 0.0733 0.8090 0.1810 0.017 Uiso 1 1 calc R U . . .
O6 O -0.4470(3) 0.7282(2) 0.0584(3) 0.0458(13) Uani 1 1 d D . . . .
C6 C -0.0069(4) 0.7280(3) 0.2327(3) 0.0162(11) Uani 1 1 d . . . . .
H6 H 0.0005 0.7500 0.2780 0.019 Uiso 1 1 calc R U . . .
C21 C -0.2456(4) 0.9406(3) 0.0160(3) 0.0163(11) Uani 1 1 d . . . . .
H21 H -0.3102 0.9692 0.0160 0.020 Uiso 1 1 calc R U . . .
C12 C -0.0945(4) 0.5817(2) 0.0202(3) 0.0126(10) Uani 1 1 d . . . . .
C11 C -0.1343(4) 0.5380(3) 0.0754(3) 0.0140(10) Uani 1 1 d . . . . .
H11 H -0.1686 0.4916 0.0655 0.017 Uiso 1 1 calc R U . . .
O5 O -0.3790(4) 0.6355(3) 0.1342(2) 0.0531(13) Uani 1 1 d D . . . .
C14 C -0.0720(4) 0.5738(3) -0.1678(3) 0.0155(10) Uani 1 1 d . . . . .
H14 H -0.0447 0.5968 -0.2088 0.019 Uiso 1 1 calc R U . . .
O7 O -0.3602(4) 0.6217(3) 0.0138(3) 0.0531(13) Uani 1 1 d D . . . .
Cl2 Cl 0.50889(9) -0.00981(6) 0.15029(6) 0.0154(3) Uani 1 1 d D . . . .
O11 O 0.4729(3) -0.08484(18) 0.16503(19) 0.0217(8) Uani 1 1 d D . . . .
O9 O 0.6156(3) 0.0005(2) 0.1804(2) 0.0289(10) Uani 1 1 d D . . . .
O10 O 0.5114(3) 0.0010(2) 0.07554(19) 0.0271(9) Uani 1 1 d D . . . .
O12 O 0.4358(3) 0.04306(19) 0.18062(19) 0.0225(8) Uani 1 1 d D . . . .
C2S C 0.3951(4) 0.8561(3) 0.0023(3) 0.0218(12) Uani 1 1 d . . . . .
H2S1 H 0.3239 0.8792 0.0077 0.033 Uiso 1 1 calc R U . . .
H2S2 H 0.4507 0.8950 0.0020 0.033 Uiso 1 1 calc R U . . .
H2S3 H 0.4094 0.8218 0.0415 0.033 Uiso 1 1 calc R U . . .
C1S C 0.3967(4) 0.8148(3) -0.0640(3) 0.0191(11) Uani 1 1 d . . . . .
C5S C 0.7996(5) -0.1208(3) 0.2258(3) 0.0336(15) Uani 1 1 d . . . . .
C6S C 0.7097(5) -0.1730(3) 0.2229(4) 0.0450(18) Uani 1 1 d . . . . .
H6S1 H 0.6461 -0.1484 0.2018 0.068 Uiso 1 1 calc R U . . .
H6S2 H 0.6931 -0.1895 0.2706 0.068 Uiso 1 1 calc R U . . .
H6S3 H 0.7292 -0.2163 0.1944 0.068 Uiso 1 1 calc R U . . .
N1S N 0.3978(4) 0.7827(3) -0.1145(2) 0.0270(11) Uani 1 1 d . . . . .
N2S N -0.3518(4) 0.6269(3) -0.2017(3) 0.0311(12) Uiso 1 1 d . . . . .
C3S C -0.4005(4) 0.5837(3) -0.1730(3) 0.0259(13) Uiso 1 1 d . . . . .
N3S N 0.8690(4) -0.0806(3) 0.2267(3) 0.0506(16) Uani 1 1 d . . . . .
C7S C 0.3371(5) 0.6796(3) 0.2087(3) 0.0300(14) Uani 1 1 d . . . . .
N4S N 0.2919(5) 0.6260(3) 0.2103(3) 0.0543(17) Uani 1 1 d . . . . .
C4S C -0.4628(5) 0.5275(3) -0.1360(4) 0.0405(16) Uiso 1 1 d . . . . .
H4S1 H -0.4380 0.4777 -0.1493 0.061 Uiso 1 1 calc R U . . .
H4S2 H -0.5396 0.5329 -0.1486 0.061 Uiso 1 1 calc R U . . .
H4S3 H -0.4527 0.5343 -0.0852 0.061 Uiso 1 1 calc R U . . .
C8S C 0.3953(5) 0.7508(3) 0.2065(4) 0.0408(17) Uani 1 1 d . . . . .
H8S1 H 0.4314 0.7555 0.1614 0.061 Uiso 1 1 calc R U . . .
H8S2 H 0.4494 0.7525 0.2449 0.061 Uiso 1 1 calc R U . . .
H8S3 H 0.3440 0.7920 0.2118 0.061 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N5 2.047(4) . ?
Ru1 O1 2.059(3) . ?
Ru1 N1 2.065(4) . ?
Ru1 O3 2.089(3) . ?
Ru1 Ru2 2.2906(5) . ?
Ru1 N6 2.293(4) . ?
Ru2 N2 2.050(4) . ?
Ru2 O4 2.056(3) . ?
Ru2 N4 2.074(4) . ?
Ru2 O2 2.080(3) . ?
Ru2 N3 2.246(4) . ?
S1 C15 1.703(5) . ?
S1 C13 1.714(5) . ?
S2 C26 1.699(5) . ?
S2 C24 1.712(5) . ?
Cl1 O5 1.417(4) . ?
Cl1 O7 1.428(4) . ?
Cl1 O8 1.436(4) . ?
Cl1 O6 1.443(4) . ?
O1 C1 1.268(6) . ?
N1 C5 1.329(6) . ?
N1 C9 1.388(5) . ?
O4 C3 1.285(5) . ?
N5 C23 1.352(6) . ?
N5 C20 1.360(6) . ?
O2 C1 1.262(5) . ?
N2 C12 1.352(5) . ?
N2 C9 1.365(6) . ?
N4 C16 1.341(5) . ?
N4 C20 1.370(6) . ?
O3 C3 1.260(6) . ?
N6 C24 1.319(5) . ?
N6 C25 1.383(5) . ?
C3 C4 1.497(7) . ?
C9 C8 1.406(6) . ?
C1 C2 1.508(6) . ?
C20 C19 1.413(6) . ?
C13 N3 1.326(6) . ?
C13 C12 1.445(7) . ?
C24 C23 1.462(6) . ?
C19 C21 1.411(7) . ?
C19 C18 1.414(7) . ?
C7 C6 1.372(6) . ?
C7 C8 1.399(6) . ?
N3 C14 1.374(6) . ?
C15 C14 1.351(6) . ?
C8 C10 1.415(6) . ?
C10 C11 1.353(7) . ?
C23 C22 1.418(6) . ?
C17 C18 1.357(7) . ?
C17 C16 1.382(6) . ?
C22 C21 1.355(6) . ?
C26 C25 1.363(6) . ?
C5 C6 1.396(7) . ?
C12 C11 1.407(7) . ?
Cl2 O10 1.436(4) . ?
Cl2 O12 1.439(3) . ?
Cl2 O9 1.440(3) . ?
Cl2 O11 1.446(3) . ?
C2S C1S 1.464(7) . ?
C1S N1S 1.119(7) . ?
C5S N3S 1.122(7) . ?
C5S C6S 1.453(8) . ?
N2S C3S 1.129(7) . ?
C3S C4S 1.458(8) . ?
C7S N4S 1.112(7) . ?
C7S C8S 1.467(8) . ?

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
N5 Ru1 O1 179.62(15) . . ?
N5 Ru1 N1 89.24(14) . . ?
O1 Ru1 N1 90.41(13) . . ?
N5 Ru1 O3 90.73(13) . . ?
O1 Ru1 O3 89.62(12) . . ?
N1 Ru1 O3 178.37(13) . . ?
N5 Ru1 Ru2 90.19(10) . . ?
O1 Ru1 Ru2 89.97(9) . . ?
N1 Ru1 Ru2 91.06(11) . . ?
O3 Ru1 Ru2 87.31(8) . . ?
N5 Ru1 N6 76.23(14) . . ?
O1 Ru1 N6 103.64(12) . . ?
N1 Ru1 N6 93.95(14) . . ?
O3 Ru1 N6 87.63(13) . . ?
Ru2 Ru1 N6 165.44(9) . . ?
N2 Ru2 O4 178.70(14) . . ?
N2 Ru2 N4 90.41(15) . . ?
O4 Ru2 N4 90.17(14) . . ?
N2 Ru2 O2 90.98(14) . . ?
O4 Ru2 O2 88.46(13) . . ?
N4 Ru2 O2 178.15(13) . . ?
N2 Ru2 N3 76.26(15) . . ?
O4 Ru2 N3 102.54(14) . . ?
N4 Ru2 N3 94.63(14) . . ?
O2 Ru2 N3 86.89(12) . . ?
N2 Ru2 Ru1 89.98(11) . . ?
O4 Ru2 Ru1 91.17(9) . . ?
N4 Ru2 Ru1 90.44(11) . . ?
O2 Ru2 Ru1 88.34(9) . . ?
N3 Ru2 Ru1 165.34(10) . . ?
C15 S1 C13 90.2(2) . . ?
C26 S2 C24 89.7(2) . . ?
O5 Cl1 O7 109.3(3) . . ?
O5 Cl1 O8 109.6(3) . . ?
O7 Cl1 O8 108.7(3) . . ?
O5 Cl1 O6 110.1(3) . . ?
O7 Cl1 O6 110.5(3) . . ?
O8 Cl1 O6 108.6(2) . . ?
C1 O1 Ru1 118.4(3) . . ?
C5 N1 C9 117.3(4) . . ?
C5 N1 Ru1 122.3(3) . . ?
C9 N1 Ru1 120.4(3) . . ?
C3 O4 Ru2 117.8(3) . . ?
C23 N5 C20 118.0(4) . . ?
C23 N5 Ru1 119.4(3) . . ?
C20 N5 Ru1 122.6(3) . . ?
C1 O2 Ru2 119.2(3) . . ?
C12 N2 C9 117.6(4) . . ?
C12 N2 Ru2 119.6(3) . . ?
C9 N2 Ru2 122.8(3) . . ?
C16 N4 C20 118.0(4) . . ?
C16 N4 Ru2 121.2(3) . . ?
C20 N4 Ru2 120.8(3) . . ?
C3 O3 Ru1 120.7(3) . . ?
C24 N6 C25 110.2(4) . . ?
C24 N6 Ru1 109.6(3) . . ?
C25 N6 Ru1 140.1(3) . . ?
O3 C3 O4 122.9(4) . . ?
O3 C3 C4 120.1(4) . . ?
O4 C3 C4 117.0(4) . . ?
N2 C9 N1 115.6(4) . . ?
N2 C9 C8 122.8(4) . . ?
N1 C9 C8 121.6(4) . . ?
O2 C1 O1 123.8(4) . . ?
O2 C1 C2 118.2(4) . . ?
O1 C1 C2 118.0(4) . . ?
N5 C20 N4 115.9(4) . . ?
N5 C20 C19 122.0(4) . . ?
N4 C20 C19 122.1(4) . . ?
N3 C13 C12 120.4(4) . . ?
N3 C13 S1 113.0(4) . . ?
C12 C13 S1 126.6(4) . . ?
N6 C24 C23 119.9(4) . . ?
N6 C24 S2 114.8(3) . . ?
C23 C24 S2 125.4(3) . . ?
C21 C19 C20 118.5(4) . . ?
C21 C19 C18 123.8(4) . . ?
C20 C19 C18 117.7(4) . . ?
C6 C7 C8 119.0(5) . . ?
C13 N3 C14 111.7(4) . . ?
C13 N3 Ru2 110.2(3) . . ?
C14 N3 Ru2 138.1(3) . . ?
C14 C15 S1 110.8(4) . . ?
C7 C8 C9 118.9(4) . . ?
C7 C8 C10 123.5(4) . . ?
C9 C8 C10 117.6(5) . . ?
C11 C10 C8 119.7(5) . . ?
N5 C23 C22 122.7(4) . . ?
N5 C23 C24 114.7(4) . . ?
C22 C23 C24 122.6(4) . . ?
C18 C17 C16 120.7(5) . . ?
C21 C22 C23 119.1(4) . . ?
C17 C18 C19 119.0(4) . . ?
N4 C16 C17 122.6(5) . . ?
C25 C26 S2 110.8(3) . . ?
C26 C25 N6 114.6(4) . . ?
N1 C5 C6 123.9(4) . . ?
C7 C6 C5 119.3(5) . . ?
C22 C21 C19 119.7(4) . . ?
N2 C12 C11 122.4(4) . . ?
N2 C12 C13 113.5(4) . . ?
C11 C12 C13 124.1(4) . . ?
C10 C11 C12 119.8(4) . . ?
C15 C14 N3 114.3(5) . . ?
O10 Cl2 O12 109.6(2) . . ?
O10 Cl2 O9 109.7(2) . . ?
O12 Cl2 O9 109.6(2) . . ?
O10 Cl2 O11 109.3(2) . . ?
O12 Cl2 O11 109.6(2) . . ?
O9 Cl2 O11 109.1(2) . . ?
N1S C1S C2S 179.5(6) . . ?
N3S C5S C6S 178.7(7) . . ?
N2S C3S C4S 179.5(7) . . ?
N4S C7S C8S 179.2(7) . . ?

_refine_diff_density_max         1.090
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.164

_exptl_crystal_recrystallization_method 'Slow diffusion'
_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Hygroscopic'
####################################################################### 
# 
# 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_Compound5A
_database_code_depnum_ccdc_archive 'CCDC 907054'
_audit_update_record             
;
2016-11-23 deposited with the CCDC.
2017-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Compound5
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H10 B F4 N3 O2 Rh S'
_chemical_formula_sum            'C13 H10 B F4 N3 O2 Rh S'
_chemical_formula_weight         462.02

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 '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'
H H 0.0000 0.0000 '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/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   9.8778(15)
_cell_length_b                   13.411(2)
_cell_length_c                   11.4697(19)
_cell_angle_alpha                90
_cell_angle_beta                 98.784(4)
_cell_angle_gamma                90
_cell_volume                     1501.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4830
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.64

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.044
_exptl_crystal_F_000             908
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.280
_exptl_absorpt_coefficient_mu    1.336
_shelx_estimated_absorpt_T_min   0.652
_shelx_estimated_absorpt_T_max   0.706
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6521
_exptl_absorpt_correction_T_max  0.7061
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8569
_diffrn_reflns_av_unetI/netI     0.1027
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.353
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3063
_reflns_number_gt                1973
_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 APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  ciftab
_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)+(0.0670P)²] 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         3063
_refine_ls_number_parameters     210
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_ref         0.1424
_refine_ls_wR_factor_gt          0.1258
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.11989(6) 0.51807(4) 0.03231(6) 0.0222(2) Uani 1 1 d . . . . .
S1 S 0.4666(2) 0.75155(15) 0.0931(2) 0.0349(5) Uani 1 1 d . . . . .
O1 O 0.1515(5) 0.4872(4) -0.1353(5) 0.0297(12) Uani 1 1 d . . . . .
N2 N 0.0824(6) 0.6619(4) -0.0101(6) 0.0236(14) Uani 1 1 d . . . . .
O2 O -0.0740(5) 0.4567(4) -0.1971(5) 0.0299(13) Uani 1 1 d . . . . .
N1 N -0.1474(6) 0.6283(5) -0.0788(6) 0.0263(15) Uani 1 1 d . . . . .
C11 C 0.3199(7) 0.6842(6) 0.0624(7) 0.0292(19) Uani 1 1 d . . . . .
C10 C 0.1855(8) 0.7274(6) 0.0127(7) 0.0298(18) Uani 1 1 d . . . . .
C1 C 0.0506(8) 0.4641(5) -0.2136(7) 0.0291(18) Uani 1 1 d . . . . .
C8 C 0.0492(8) 0.8647(6) -0.0627(7) 0.0330(19) Uani 1 1 d . . . . .
H8 H 0.0381 0.9333 -0.0822 0.040 Uiso 1 1 calc R U . . .
C7 C -0.0435(7) 0.6976(6) -0.0602(7) 0.0274(18) Uani 1 1 d . . . . .
C13 C 0.5533(8) 0.6438(6) 0.1297(7) 0.034(2) Uani 1 1 d . . . . .
H13 H 0.6493 0.6396 0.1549 0.041 Uiso 1 1 calc R U . . .
N3 N 0.3333(6) 0.5873(5) 0.0798(6) 0.0278(15) Uani 1 1 d . . . . .
C6 C -0.0631(7) 0.7980(6) -0.0887(7) 0.0277(18) Uani 1 1 d . . . . .
C5 C -0.1946(7) 0.8286(6) -0.1435(7) 0.0299(19) Uani 1 1 d . . . . .
H5 H -0.2117 0.8963 -0.1649 0.036 Uiso 1 1 calc R U . . .
C12 C 0.4688(7) 0.5663(6) 0.1184(7) 0.0315(19) Uani 1 1 d . . . . .
H12 H 0.5002 0.5002 0.1360 0.038 Uiso 1 1 calc R U . . .
C2 C 0.0797(9) 0.4436(6) -0.3349(7) 0.039(2) Uani 1 1 d . . . . .
H2A H 0.1595 0.4825 -0.3492 0.059 Uiso 1 1 calc R U . . .
H2B H 0.0001 0.4623 -0.3926 0.059 Uiso 1 1 calc R U . . .
H2C H 0.0988 0.3724 -0.3427 0.059 Uiso 1 1 calc R U . . .
C4 C -0.2954(8) 0.7600(6) -0.1648(7) 0.034(2) Uani 1 1 d . . . . .
H4 H -0.3842 0.7784 -0.2025 0.041 Uiso 1 1 calc R U . . .
C9 C 0.1718(8) 0.8301(6) -0.0100(7) 0.0306(19) Uani 1 1 d . . . . .
H9 H 0.2469 0.8741 0.0111 0.037 Uiso 1 1 calc R U . . .
C3 C -0.2664(8) 0.6617(6) -0.1303(7) 0.034(2) Uani 1 1 d . . . . .
H3 H -0.3391 0.6149 -0.1454 0.041 Uiso 1 1 calc R U . . .
B1 B 0.3494(8) 0.6651(6) -0.2899(8) 0.039(2) Uiso 1 1 d D . . . .
F1 F 0.3887(5) 0.7530(4) -0.3380(5) 0.0490(13) Uiso 1 1 d D . . . .
F4 F 0.4067(6) 0.6580(4) -0.1747(5) 0.0668(17) Uiso 1 1 d D . . . .
F2 F 0.3653(9) 0.5832(5) -0.3540(7) 0.047(2) Uiso 0.65 1 d D . P A 1
F2A F 0.4459(18) 0.5967(12) -0.3266(16) 0.069(5) Uiso 0.35 1 d D . P A 2
F3 F 0.2105(7) 0.6723(5) -0.2794(7) 0.057(2) Uiso 0.75 1 d D . P A 3
F3A F 0.237(2) 0.6358(18) -0.3706(19) 0.076(7) Uiso 0.25 1 d D . P A 4


_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
Rh1 N2 2.010(6) . ?
Rh1 O1 2.037(5) . ?
Rh1 O2 2.037(5) 3_565 ?
Rh1 N1 2.041(6) 3_565 ?
Rh1 N3 2.292(6) . ?
Rh1 Rh1 2.4202(12) 3_565 ?
S1 C11 1.699(7) . ?
S1 C13 1.699(8) . ?
O1 C1 1.274(9) . ?
N2 C10 1.340(9) . ?
N2 C7 1.374(9) . ?
O2 C1 1.277(9) . ?
O2 Rh1 2.037(5) 3_565 ?
N1 C3 1.312(9) . ?
N1 C7 1.376(9) . ?
N1 Rh1 2.041(6) 3_565 ?
C11 N3 1.318(9) . ?
C11 C10 1.480(10) . ?
C10 C9 1.405(10) . ?
C1 C2 1.489(11) . ?
C8 C9 1.350(10) . ?
C8 C6 1.422(10) . ?
C7 C6 1.392(10) . ?
C13 C12 1.327(11) . ?
N3 C12 1.374(9) . ?
C6 C5 1.414(10) . ?
C5 C4 1.350(10) . ?
C4 C3 1.394(10) . ?
B1 F2 1.345(9) . ?
B1 F4 1.358(9) . ?
B1 F1 1.382(8) . ?
B1 F3A 1.390(14) . ?
B1 F3 1.399(9) . ?
B1 F2A 1.431(12) . ?

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
N2 Rh1 O1 90.9(2) . . ?
N2 Rh1 O2 90.4(2) . 3_565 ?
O1 Rh1 O2 175.55(19) . 3_565 ?
N2 Rh1 N1 176.7(2) . 3_565 ?
O1 Rh1 N1 91.0(2) . 3_565 ?
O2 Rh1 N1 87.5(2) 3_565 3_565 ?
N2 Rh1 N3 78.3(2) . . ?
O1 Rh1 N3 92.2(2) . . ?
O2 Rh1 N3 92.2(2) 3_565 . ?
N1 Rh1 N3 104.3(2) 3_565 . ?
N2 Rh1 Rh1 89.00(17) . 3_565 ?
O1 Rh1 Rh1 87.38(14) . 3_565 ?
O2 Rh1 Rh1 88.37(15) 3_565 3_565 ?
N1 Rh1 Rh1 88.41(17) 3_565 3_565 ?
N3 Rh1 Rh1 167.31(16) . 3_565 ?
C11 S1 C13 88.9(4) . . ?
C1 O1 Rh1 119.9(5) . . ?
C10 N2 C7 117.8(6) . . ?
C10 N2 Rh1 118.4(5) . . ?
C7 N2 Rh1 123.8(5) . . ?
C1 O2 Rh1 118.7(5) . 3_565 ?
C3 N1 C7 115.8(7) . . ?
C3 N1 Rh1 121.4(5) . 3_565 ?
C7 N1 Rh1 122.8(5) . 3_565 ?
N3 C11 C10 120.5(6) . . ?
N3 C11 S1 115.5(6) . . ?
C10 C11 S1 123.9(6) . . ?
N2 C10 C9 123.9(7) . . ?
N2 C10 C11 115.4(7) . . ?
C9 C10 C11 120.7(7) . . ?
O1 C1 O2 125.6(8) . . ?
O1 C1 C2 117.5(7) . . ?
O2 C1 C2 116.9(7) . . ?
C9 C8 C6 119.7(7) . . ?
N2 C7 N1 115.8(6) . . ?
N2 C7 C6 121.3(7) . . ?
N1 C7 C6 122.8(7) . . ?
C12 C13 S1 110.9(6) . . ?
C11 N3 C12 108.7(6) . . ?
C11 N3 Rh1 107.2(4) . . ?
C12 N3 Rh1 144.1(5) . . ?
C7 C6 C5 118.1(7) . . ?
C7 C6 C8 118.9(7) . . ?
C5 C6 C8 123.0(7) . . ?
C4 C5 C6 119.0(7) . . ?
C13 C12 N3 116.0(8) . . ?
C5 C4 C3 118.6(7) . . ?
C8 C9 C10 118.3(7) . . ?
N1 C3 C4 125.6(7) . . ?
F2 B1 F4 114.1(7) . . ?
F2 B1 F1 114.5(7) . . ?
F4 B1 F1 110.3(7) . . ?
F4 B1 F3A 143.1(12) . . ?
F1 B1 F3A 102.7(12) . . ?
F4 B1 F3 100.9(7) . . ?
F1 B1 F3 108.3(7) . . ?
F4 B1 F2A 92.5(10) . . ?
F1 B1 F2A 100.9(9) . . ?

_refine_diff_density_max         1.455
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.180

_exptl_crystal_recrystallization_method 'Slow diffusion'
_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Hygroscopic'
####################################################################### 
# 
# 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_Compound4
_database_code_depnum_ccdc_archive 'CCDC 907053'
_audit_update_record             
;
2016-11-23 deposited with the CCDC.
2017-01-26 downloaded from the CCDC.
;
_audit_creation_date             2016-10-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        Compound4
_chemical_formula_moiety         'C28 H16 N8 O4 Ru2, 2(C F3 O3 S), C2 H3 N'
_chemical_formula_sum            'C32 H19 F6 N9 O10 Ru2 S2'
_chemical_formula_weight         1069.82
_chemical_melting_point          ?
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'
Ru Ru -1.2594 0.8363 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   14.5183(16)
_cell_length_b                   13.3559(15)
_cell_length_c                   22.198(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.368(2)
_cell_angle_gamma                90
_cell_volume                     4187.6(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2889
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.23
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.911
_exptl_absorpt_correction_T_max  0.7718
_exptl_absorpt_correction_T_min  0.7411
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_unetI/netI     0.1245
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27344
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         2.099
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5056
_reflns_number_total             7739
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond
_computing_publication_material  ciftab
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.887
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         7739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0603
_refine_ls_restrained_S_all      0.951
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0811P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1501
_refine_special_details          ', Olex-2 mask program has been performed'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C28(H28), C23(H23), C7(H7), C10(H10), C11(H11), C22(H22), C14(H14), C17(H17),
 C26(H26), C27(H27), C5(H5), C18(H18), C19(H19), C15(H15), C6(H6), C16(H16)
2.b Idealised Me refined as rotating group:
 C1S(H1SA,H1SB,H1SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru2 Ru 0.32035(4) 0.96700(4) 0.16668(2) 0.02384(16) Uani 1 1 d . . . . .
Ru1 Ru 0.31041(4) 0.99933(4) 0.28377(2) 0.02172(15) Uani 1 1 d . . . . .
N2 N 0.4424(3) 0.8797(4) 0.2063(2) 0.0212(11) Uani 1 1 d . . . . .
C28 C 0.3122(5) 1.0122(5) 0.4262(3) 0.0312(16) Uani 1 1 d . . . . .
H28 H 0.2563 0.9727 0.4165 0.037 Uiso 1 1 calc R . . . .
O3 O 0.1421(4) 0.8638(4) 0.2767(2) 0.0464(14) Uani 1 1 d . . . . .
N6 N 0.4308(3) 1.0943(3) 0.2887(2) 0.0216(12) Uani 1 1 d . . . . .
N7 N 0.3533(4) 1.0383(4) 0.3814(2) 0.0257(12) Uani 1 1 d . . . . .
N1 N 0.4091(4) 0.8736(4) 0.3040(2) 0.0227(12) Uani 1 1 d . . . . .
C1 C 0.2262(5) 1.1040(5) 0.2594(3) 0.0238(14) Uani 1 1 d . . . . .
N5 N 0.4175(4) 1.0950(4) 0.1824(2) 0.0248(12) Uani 1 1 d . . . . .
C4 C 0.2393(5) 0.8573(5) 0.1587(3) 0.0278(15) Uani 1 1 d . . . . .
C2 C 0.2159(5) 1.0457(6) 0.1290(3) 0.0342(17) Uani 1 1 d . . . . .
C21 C 0.4622(4) 1.1309(4) 0.2399(3) 0.0204(13) Uani 1 1 d . . . . .
O1 O 0.1724(3) 1.1672(4) 0.2434(2) 0.0392(12) Uani 1 1 d . . . . .
O2 O 0.1516(3) 1.0920(4) 0.1046(2) 0.0436(13) Uani 1 1 d . . . . .
C8 C 0.5392(4) 0.7749(4) 0.2838(3) 0.0264(15) Uani 1 1 d . . . . .
C23 C 0.5516(4) 1.1925(5) 0.3566(3) 0.0273(15) Uani 1 1 d . . . . .
H23 H 0.5823 1.2108 0.3977 0.033 Uiso 1 1 calc R . . . .
C12 C 0.4961(4) 0.8514(4) 0.1668(3) 0.0234(14) Uani 1 1 d . . . . .
C9 C 0.4649(5) 0.8431(4) 0.2652(3) 0.0255(15) Uani 1 1 d . . . . .
C24 C 0.4732(4) 1.1283(4) 0.3460(3) 0.0224(14) Uani 1 1 d . . . . .
C25 C 0.4307(5) 1.0944(4) 0.3970(3) 0.0240(14) Uani 1 1 d . . . . .
C3 C 0.2064(5) 0.9153(5) 0.2793(3) 0.0294(15) Uani 1 1 d . . . . .
C7 C 0.5529(5) 0.7319(5) 0.3441(3) 0.0305(16) Uani 1 1 d . . . . .
H7 H 0.6031 0.6859 0.3584 0.037 Uiso 1 1 calc R . . . .
N3 N 0.3754(4) 0.9285(4) 0.0884(2) 0.0340(14) Uani 1 1 d . . . . .
O4 O 0.1883(3) 0.7914(4) 0.1530(2) 0.0423(13) Uani 1 1 d . . . . .
C10 C 0.5962(4) 0.7502(5) 0.2428(3) 0.0272(15) Uani 1 1 d . . . . .
H10 H 0.6490 0.7068 0.2554 0.033 Uiso 1 1 calc R . . . .
C20 C 0.5378(4) 1.1995(4) 0.2478(3) 0.0253(15) Uani 1 1 d . . . . .
C13 C 0.4612(5) 0.8843(5) 0.1020(3) 0.0317(16) Uani 1 1 d . . . . .
C11 C 0.5747(4) 0.7892(5) 0.1850(3) 0.0254(15) Uani 1 1 d . . . . .
H11 H 0.6131 0.7743 0.1569 0.031 Uiso 1 1 calc R . . . .
C22 C 0.5836(5) 1.2284(4) 0.3079(3) 0.0303(16) Uani 1 1 d . . . . .
H22 H 0.6363 1.2725 0.3146 0.036 Uiso 1 1 calc R . . . .
C14 C 0.5096(6) 0.8676(6) 0.0562(3) 0.051(2) Uani 1 1 d . . . . .
H14 H 0.5723 0.8419 0.0677 0.062 Uiso 1 1 calc R . . . .
C17 C 0.4441(5) 1.1343(5) 0.1333(3) 0.0324(16) Uani 1 1 d . . . . .
H17 H 0.4122 1.1126 0.0932 0.039 Uiso 1 1 calc R . . . .
N8 N 0.4267(5) 1.0969(5) 0.5037(3) 0.0486(18) Uani 1 1 d . . . . .
C26 C 0.4660(5) 1.1241(5) 0.4582(3) 0.0382(18) Uani 1 1 d . . . . .
H26 H 0.5206 1.1655 0.4675 0.046 Uiso 1 1 calc R . . . .
C27 C 0.3488(6) 1.0414(5) 0.4876(3) 0.0423(19) Uani 1 1 d . . . . .
H27 H 0.3173 1.0210 0.5186 0.051 Uiso 1 1 calc R . . . .
C5 C 0.4246(5) 0.8281(4) 0.3590(3) 0.0264(15) Uani 1 1 d . . . . .
H5 H 0.3846 0.8459 0.3857 0.032 Uiso 1 1 calc R . . . .
C18 C 0.5170(5) 1.2063(5) 0.1381(3) 0.0343(17) Uani 1 1 d . . . . .
H18 H 0.5335 1.2318 0.1021 0.041 Uiso 1 1 calc R . . . .
C19 C 0.5627(5) 1.2380(5) 0.1947(3) 0.0317(16) Uani 1 1 d . . . . .
H19 H 0.6118 1.2863 0.1988 0.038 Uiso 1 1 calc R . . . .
C15 C 0.3839(7) 0.9208(7) -0.0169(4) 0.070(3) Uani 1 1 d . . . . .
H15 H 0.3520 0.9284 -0.0591 0.084 Uiso 1 1 calc R . . . .
C6 C 0.4939(5) 0.7573(5) 0.3807(3) 0.0285(15) Uani 1 1 d . . . . .
H6 H 0.4999 0.7272 0.4202 0.034 Uiso 1 1 calc R . . . .
N4 N 0.4721(6) 0.8861(7) -0.0035(3) 0.076(3) Uani 1 1 d . . . . .
S2 S 0.77915(14) -0.00341(14) 0.19405(9) 0.0414(5) Uani 1 1 d . . . . .
F6 F 0.6377(3) -0.0006(3) 0.2470(2) 0.0571(13) Uani 1 1 d . . . . .
F4 F 0.7628(3) 0.0773(3) 0.2969(2) 0.0600(13) Uani 1 1 d . . . . .
F5 F 0.7577(3) -0.0843(4) 0.2968(2) 0.0651(14) Uani 1 1 d . . . . .
O8 O 0.7496(4) 0.0911(3) 0.1638(2) 0.0433(13) Uani 1 1 d . . . . .
O10 O 0.8800(3) -0.0084(4) 0.2184(3) 0.0502(14) Uani 1 1 d . . . . .
O9 O 0.7400(4) -0.0894(4) 0.1587(3) 0.0542(15) Uani 1 1 d . . . . .
C30 C 0.7336(5) -0.0021(6) 0.2617(4) 0.052(2) Uani 1 1 d . . . . .
C16 C 0.3370(5) 0.9463(6) 0.0282(3) 0.043(2) Uani 1 1 d . . . . .
H16 H 0.2764 0.9769 0.0166 0.052 Uiso 1 1 calc R . . . .
S1 S 0.27519(16) 1.27371(17) 0.02098(9) 0.0546(6) Uani 1 1 d . . . . .
O6 O 0.3116(4) 1.3022(4) 0.0838(2) 0.0480(14) Uani 1 1 d . . . . .
O7 O 0.2956(4) 1.1726(4) 0.0054(2) 0.0662(19) Uani 1 1 d . . . . .
F2 F 0.4364(4) 1.3280(4) -0.0035(2) 0.0899(19) Uani 1 1 d . . . . .
O5 O 0.1796(4) 1.3056(4) -0.0040(2) 0.0638(17) Uani 1 1 d . . . . .
F1 F 0.3343(4) 1.4471(4) -0.0115(3) 0.0887(19) Uani 1 1 d . . . . .
F3 F 0.3171(5) 1.3317(5) -0.0813(2) 0.108(2) Uani 1 1 d . . . . .
C29 C 0.3435(8) 1.3493(7) -0.0210(4) 0.068(3) Uani 1 1 d . . . . .
C2S C 0.4257(7) 1.5878(8) 0.1187(5) 0.069(3) Uani 1 1 d . . . . .
N1S N 0.3784(7) 1.6564(7) 0.1071(5) 0.091(3) Uani 1 1 d . . . . .
C1S C 0.4837(7) 1.5026(7) 0.1328(5) 0.070(3) Uani 1 1 d . . . . .
H1SA H 0.5192 1.4928 0.1007 0.105 Uiso 1 1 calc GR . . . .
H1SB H 0.4442 1.4436 0.1346 0.105 Uiso 1 1 calc GR . . . .
H1SC H 0.5281 1.5119 0.1730 0.105 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru2 Ru1 2.6714(8) . ?
Ru2 N2 2.133(5) . ?
Ru2 N5 2.192(5) . ?
Ru2 C4 1.862(7) . ?
Ru2 C2 1.876(8) . ?
Ru2 N3 2.137(5) . ?
Ru1 N6 2.142(5) . ?
Ru1 N7 2.174(5) . ?
Ru1 N1 2.186(5) . ?
Ru1 C1 1.853(6) . ?
Ru1 C3 1.866(7) . ?
N2 C12 1.355(7) . ?
N2 C9 1.362(7) . ?
C28 H28 0.9500 . ?
C28 N7 1.319(8) . ?
C28 C27 1.400(9) . ?
O3 C3 1.150(8) . ?
N6 C21 1.360(7) . ?
N6 C24 1.357(7) . ?
N7 C25 1.329(8) . ?
N1 C9 1.374(8) . ?
N1 C5 1.336(8) . ?
C1 O1 1.150(7) . ?
N5 C21 1.377(7) . ?
N5 C17 1.344(8) . ?
C4 O4 1.139(7) . ?
C2 O2 1.146(8) . ?
C21 C20 1.409(8) . ?
C8 C9 1.399(9) . ?
C8 C7 1.427(9) . ?
C8 C10 1.404(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.400(8) . ?
C23 C22 1.359(9) . ?
C12 C13 1.478(9) . ?
C12 C11 1.394(8) . ?
C24 C25 1.479(8) . ?
C25 C26 1.393(9) . ?
C7 H7 0.9500 . ?
C7 C6 1.352(9) . ?
N3 C13 1.349(8) . ?
N3 C16 1.344(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.352(8) . ?
C20 C22 1.400(9) . ?
C20 C19 1.407(9) . ?
C13 C14 1.381(9) . ?
C11 H11 0.9500 . ?
C22 H22 0.9500 . ?
C14 H14 0.9500 . ?
C14 N4 1.335(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.416(9) . ?
N8 C26 1.321(9) . ?
N8 C27 1.331(9) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.383(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.346(9) . ?
C19 H19 0.9500 . ?
C15 H15 0.9500 . ?
C15 N4 1.329(10) . ?
C15 C16 1.376(10) . ?
C6 H6 0.9500 . ?
S2 O8 1.448(5) . ?
S2 O10 1.440(5) . ?
S2 O9 1.432(5) . ?
S2 C30 1.776(9) . ?
F6 C30 1.355(8) . ?
F4 C30 1.327(9) . ?
F5 C30 1.344(9) . ?
C16 H16 0.9500 . ?
S1 O6 1.423(5) . ?
S1 O7 1.442(5) . ?
S1 O5 1.435(6) . ?
S1 C29 1.816(10) . ?
F2 C29 1.345(10) . ?
F1 C29 1.334(10) . ?
F3 C29 1.326(9) . ?
C2S N1S 1.138(12) . ?
C2S C1S 1.408(13) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ru2 Ru1 85.03(13) . . ?
N2 Ru2 N5 85.29(18) . . ?
N2 Ru2 N3 76.88(19) . . ?
N5 Ru2 Ru1 84.05(13) . . ?
C4 Ru2 Ru1 92.6(2) . . ?
C4 Ru2 N2 93.2(2) . . ?
C4 Ru2 N5 176.4(2) . . ?
C4 Ru2 C2 88.3(3) . . ?
C4 Ru2 N3 94.6(3) . . ?
C2 Ru2 Ru1 97.1(2) . . ?
C2 Ru2 N2 177.3(2) . . ?
C2 Ru2 N5 93.3(3) . . ?
C2 Ru2 N3 100.8(2) . . ?
N3 Ru2 Ru1 160.87(15) . . ?
N3 Ru2 N5 88.3(2) . . ?
N6 Ru1 Ru2 85.31(13) . . ?
N6 Ru1 N7 76.42(19) . . ?
N6 Ru1 N1 87.50(18) . . ?
N7 Ru1 Ru2 160.15(14) . . ?
N7 Ru1 N1 87.46(19) . . ?
N1 Ru1 Ru2 84.01(13) . . ?
C1 Ru1 Ru2 91.02(18) . . ?
C1 Ru1 N6 92.5(2) . . ?
C1 Ru1 N7 97.4(2) . . ?
C1 Ru1 N1 175.0(2) . . ?
C1 Ru1 C3 88.1(3) . . ?
C3 Ru1 Ru2 94.4(2) . . ?
C3 Ru1 N6 179.3(2) . . ?
C3 Ru1 N7 103.8(2) . . ?
C3 Ru1 N1 91.9(2) . . ?
C12 N2 Ru2 115.7(4) . . ?
C12 N2 C9 118.3(5) . . ?
C9 N2 Ru2 125.7(4) . . ?
N7 C28 H28 119.2 . . ?
N7 C28 C27 121.7(7) . . ?
C27 C28 H28 119.2 . . ?
C21 N6 Ru1 126.3(4) . . ?
C24 N6 Ru1 115.7(4) . . ?
C24 N6 C21 117.6(5) . . ?
C28 N7 Ru1 127.8(4) . . ?
C28 N7 C25 117.1(5) . . ?
C25 N7 Ru1 115.2(4) . . ?
C9 N1 Ru1 123.5(4) . . ?
C5 N1 Ru1 120.1(4) . . ?
C5 N1 C9 116.1(5) . . ?
O1 C1 Ru1 178.3(6) . . ?
C21 N5 Ru2 124.6(4) . . ?
C17 N5 Ru2 118.1(4) . . ?
C17 N5 C21 116.9(6) . . ?
O4 C4 Ru2 178.6(6) . . ?
O2 C2 Ru2 178.1(6) . . ?
N6 C21 N5 116.0(5) . . ?
N6 C21 C20 121.9(5) . . ?
N5 C21 C20 122.0(6) . . ?
C9 C8 C7 118.0(6) . . ?
C9 C8 C10 119.4(6) . . ?
C10 C8 C7 122.5(6) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.7(6) . . ?
N2 C12 C13 115.4(5) . . ?
N2 C12 C11 122.3(6) . . ?
C11 C12 C13 122.1(6) . . ?
N2 C9 N1 116.8(6) . . ?
N2 C9 C8 121.0(6) . . ?
N1 C9 C8 122.2(6) . . ?
N6 C24 C23 122.5(6) . . ?
N6 C24 C25 115.9(5) . . ?
C23 C24 C25 121.6(5) . . ?
N7 C25 C24 116.7(5) . . ?
N7 C25 C26 120.9(6) . . ?
C26 C25 C24 122.3(6) . . ?
O3 C3 Ru1 179.7(7) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 C8 119.5(6) . . ?
C6 C7 H7 120.3 . . ?
C13 N3 Ru2 115.0(4) . . ?
C16 N3 Ru2 128.2(5) . . ?
C16 N3 C13 116.7(6) . . ?
C8 C10 H10 120.6 . . ?
C11 C10 C8 118.9(6) . . ?
C11 C10 H10 120.6 . . ?
C22 C20 C21 118.9(6) . . ?
C22 C20 C19 122.7(6) . . ?
C19 C20 C21 118.4(6) . . ?
N3 C13 C12 116.0(6) . . ?
N3 C13 C14 120.4(6) . . ?
C14 C13 C12 123.5(6) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 119.9(6) . . ?
C10 C11 H11 120.0 . . ?
C23 C22 C20 119.1(6) . . ?
C23 C22 H22 120.4 . . ?
C20 C22 H22 120.4 . . ?
C13 C14 H14 118.6 . . ?
N4 C14 C13 122.7(7) . . ?
N4 C14 H14 118.6 . . ?
N5 C17 H17 118.2 . . ?
N5 C17 C18 123.7(6) . . ?
C18 C17 H17 118.2 . . ?
C26 N8 C27 116.1(6) . . ?
C25 C26 H26 118.6 . . ?
N8 C26 C25 122.8(7) . . ?
N8 C26 H26 118.6 . . ?
C28 C27 H27 119.2 . . ?
N8 C27 C28 121.5(7) . . ?
N8 C27 H27 119.2 . . ?
N1 C5 H5 117.1 . . ?
N1 C5 C6 125.7(6) . . ?
C6 C5 H5 117.1 . . ?
C17 C18 H18 120.6 . . ?
C19 C18 C17 118.8(6) . . ?
C19 C18 H18 120.6 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.0(6) . . ?
C18 C19 H19 120.0 . . ?
N4 C15 H15 118.8 . . ?
N4 C15 C16 122.5(7) . . ?
C16 C15 H15 118.8 . . ?
C7 C6 C5 118.2(6) . . ?
C7 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
C15 N4 C14 115.9(7) . . ?
O8 S2 C30 104.8(3) . . ?
O10 S2 O8 112.4(3) . . ?
O10 S2 C30 103.2(4) . . ?
O9 S2 O8 114.0(3) . . ?
O9 S2 O10 114.1(3) . . ?
O9 S2 C30 107.1(4) . . ?
F6 C30 S2 111.1(6) . . ?
F4 C30 S2 112.0(6) . . ?
F4 C30 F6 107.5(6) . . ?
F4 C30 F5 107.9(7) . . ?
F5 C30 S2 112.5(5) . . ?
F5 C30 F6 105.5(7) . . ?
N3 C16 C15 121.1(7) . . ?
N3 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
O6 S1 O7 115.7(3) . . ?
O6 S1 O5 114.0(3) . . ?
O6 S1 C29 103.3(4) . . ?
O7 S1 C29 103.4(4) . . ?
O5 S1 O7 114.8(4) . . ?
O5 S1 C29 103.3(4) . . ?
F2 C29 S1 111.4(6) . . ?
F1 C29 S1 112.1(6) . . ?
F1 C29 F2 106.9(9) . . ?
F3 C29 S1 110.8(8) . . ?
F3 C29 F2 106.9(7) . . ?
F3 C29 F1 108.5(7) . . ?
N1S C2S C1S 179.6(13) . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 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
Ru2 N2 C12 C13 -0.7(7) . . . . ?
Ru2 N2 C12 C11 -176.0(5) . . . . ?
Ru2 N2 C9 N1 -7.0(7) . . . . ?
Ru2 N2 C9 C8 170.7(4) . . . . ?
Ru2 N5 C21 N6 -11.5(7) . . . . ?
Ru2 N5 C21 C20 166.9(4) . . . . ?
Ru2 N5 C17 C18 -169.9(5) . . . . ?
Ru2 N3 C13 C12 11.4(8) . . . . ?
Ru2 N3 C13 C14 -171.6(6) . . . . ?
Ru2 N3 C16 C15 176.7(6) . . . . ?
Ru1 N6 C21 N5 -6.8(7) . . . . ?
Ru1 N6 C21 C20 174.8(4) . . . . ?
Ru1 N6 C24 C23 -178.9(5) . . . . ?
Ru1 N6 C24 C25 0.4(6) . . . . ?
Ru1 N7 C25 C24 4.1(7) . . . . ?
Ru1 N7 C25 C26 -179.6(5) . . . . ?
Ru1 N1 C9 N2 -14.0(7) . . . . ?
Ru1 N1 C9 C8 168.2(4) . . . . ?
Ru1 N1 C5 C6 -170.8(5) . . . . ?
N2 C12 C13 N3 -7.1(9) . . . . ?
N2 C12 C13 C14 175.9(7) . . . . ?
N2 C12 C11 C10 4.0(9) . . . . ?
C28 N7 C25 C24 -176.4(5) . . . . ?
C28 N7 C25 C26 -0.1(9) . . . . ?
N6 C21 C20 C22 2.0(9) . . . . ?
N6 C21 C20 C19 -176.6(5) . . . . ?
N6 C24 C25 N7 -3.1(8) . . . . ?
N6 C24 C25 C26 -179.3(6) . . . . ?
N7 C28 C27 N8 0.2(11) . . . . ?
N7 C25 C26 N8 1.6(10) . . . . ?
N1 C5 C6 C7 1.1(10) . . . . ?
N5 C21 C20 C22 -176.3(5) . . . . ?
N5 C21 C20 C19 5.1(9) . . . . ?
N5 C17 C18 C19 -0.2(10) . . . . ?
C21 N6 C24 C23 -5.1(8) . . . . ?
C21 N6 C24 C25 174.2(5) . . . . ?
C21 N5 C17 C18 2.7(9) . . . . ?
C21 C20 C22 C23 -2.5(9) . . . . ?
C21 C20 C19 C18 -2.5(9) . . . . ?
C8 C7 C6 C5 -3.0(9) . . . . ?
C8 C10 C11 C12 -1.1(9) . . . . ?
C23 C24 C25 N7 176.3(6) . . . . ?
C23 C24 C25 C26 0.0(9) . . . . ?
C12 N2 C9 N1 179.8(5) . . . . ?
C12 N2 C9 C8 -2.4(8) . . . . ?
C12 C13 C14 N4 171.2(8) . . . . ?
C9 N2 C12 C13 173.1(5) . . . . ?
C9 N2 C12 C11 -2.2(9) . . . . ?
C9 N1 C5 C6 3.1(9) . . . . ?
C9 C8 C7 C6 0.7(9) . . . . ?
C9 C8 C10 C11 -3.3(9) . . . . ?
C24 N6 C21 N5 -179.8(5) . . . . ?
C24 N6 C21 C20 1.8(8) . . . . ?
C24 C23 C22 C20 -0.7(9) . . . . ?
C24 C25 C26 N8 177.6(6) . . . . ?
C7 C8 C9 N2 -173.9(5) . . . . ?
C7 C8 C9 N1 3.8(9) . . . . ?
C7 C8 C10 C11 175.7(6) . . . . ?
N3 C13 C14 N4 -5.6(13) . . . . ?
C10 C8 C9 N2 5.2(9) . . . . ?
C10 C8 C9 N1 -177.1(5) . . . . ?
C10 C8 C7 C6 -178.4(6) . . . . ?
C13 C12 C11 C10 -171.0(6) . . . . ?
C13 N3 C16 C15 -0.4(12) . . . . ?
C13 C14 N4 C15 -0.8(14) . . . . ?
C11 C12 C13 N3 168.2(6) . . . . ?
C11 C12 C13 C14 -8.7(11) . . . . ?
C22 C23 C24 N6 4.6(9) . . . . ?
C22 C23 C24 C25 -174.6(6) . . . . ?
C22 C20 C19 C18 179.0(6) . . . . ?
C17 N5 C21 N6 176.5(5) . . . . ?
C17 N5 C21 C20 -5.1(8) . . . . ?
C17 C18 C19 C20 0.1(10) . . . . ?
C26 N8 C27 C28 1.1(11) . . . . ?
C27 C28 N7 Ru1 178.8(5) . . . . ?
C27 C28 N7 C25 -0.7(9) . . . . ?
C27 N8 C26 C25 -2.0(11) . . . . ?
C5 N1 C9 N2 172.3(5) . . . . ?
C5 N1 C9 C8 -5.5(8) . . . . ?
C19 C20 C22 C23 176.0(6) . . . . ?
N4 C15 C16 N3 -6.2(15) . . . . ?
O8 S2 C30 F6 64.1(6) . . . . ?
O8 S2 C30 F4 -56.2(6) . . . . ?
O8 S2 C30 F5 -177.9(5) . . . . ?
O10 S2 C30 F6 -178.0(5) . . . . ?
O10 S2 C30 F4 61.7(6) . . . . ?
O10 S2 C30 F5 -60.1(6) . . . . ?
O9 S2 C30 F6 -57.3(6) . . . . ?
O9 S2 C30 F4 -177.6(5) . . . . ?
O9 S2 C30 F5 60.6(7) . . . . ?
C16 N3 C13 C12 -171.1(6) . . . . ?
C16 N3 C13 C14 5.9(10) . . . . ?
C16 C15 N4 C14 6.5(15) . . . . ?
O6 S1 C29 F2 61.6(7) . . . . ?
O6 S1 C29 F1 -58.2(7) . . . . ?
O6 S1 C29 F3 -179.6(5) . . . . ?
O7 S1 C29 F2 -59.4(7) . . . . ?
O7 S1 C29 F1 -179.2(6) . . . . ?
O7 S1 C29 F3 59.4(7) . . . . ?
O5 S1 C29 F2 -179.4(6) . . . . ?
O5 S1 C29 F1 60.9(8) . . . . ?
O5 S1 C29 F3 -60.5(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 333.5 59.5 ?
2 0.500 0.500 0.500 333.5 59.5 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Slow diffusion'
_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Hygroscopic'
