# 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_ic15490_1
_database_code_depnum_ccdc_archive 'CCDC 1582131'
_audit_update_record             
;
2017-10-26 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H34 Cl4 Co N12 Ru2'
_chemical_formula_weight         1097.67

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           34
_space_group_name_H-M_alt        'P n n 2'
_space_group_name_Hall           'P 2 -2n'

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

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

_cell_length_a                   13.0347(3)
_cell_length_b                   14.1300(3)
_cell_length_c                   11.2290(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2068.16(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    11811
_cell_measurement_theta_min      2.13
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_F_000             1094
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    1.424
_shelx_estimated_absorpt_T_min   0.600
_shelx_estimated_absorpt_T_max   0.717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11811
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.126
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_point_group_measured_fraction_full 0.948
_reflns_number_total             4298
_reflns_number_gt                3248
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.719
_reflns_Friedel_fraction_max     0.795
_reflns_Friedel_fraction_full    0.889

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

_computing_data_collection       'NONIUS COLLECT'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0296P)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_abs_structure_details 
; 
 Flack x determined using 1224 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.03(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4298
_refine_ls_number_parameters     288
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0642
_refine_ls_wR_factor_gt          0.0586
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_restrained_S_all      0.973
_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
Ru1 Ru -0.1519(4) 0.9139(4) 0.8932(5) 0.0169(7) Uani 0.5 1 d . . P A 1
Co1 Co -0.1554(8) 0.9104(6) 0.8707(9) 0.0169(7) Uani 0.5 1 d . . P A 2
Ru2 Ru 0.0000 1.0000 0.88758(8) 0.01987(13) Uani 1 2 d S T P . .
Cl1 Cl -0.31255(7) 0.81804(7) 0.8833(2) 0.0301(3) Uani 1 1 d . . . . .
N1 N -0.0642(3) 0.8029(3) 0.9595(4) 0.0262(10) Uani 1 1 d . . . . .
N2 N 0.0564(4) 0.9140(4) 1.0181(5) 0.0210(13) Uani 1 1 d . . . . .
N3 N 0.1787(3) 1.0279(3) 1.0581(4) 0.0243(10) Uani 1 1 d . . . . .
N4 N -0.1051(3) 0.8691(3) 0.7131(4) 0.0228(9) Uani 1 1 d . . . . .
N5 N 0.0607(4) 0.9128(3) 0.7613(5) 0.0228(13) Uani 1 1 d . . . . .
N6 N 0.2228(3) 0.9667(3) 0.8104(4) 0.0232(9) Uani 1 1 d . . . . .
C1 C -0.0926(4) 0.7112(4) 0.9411(6) 0.0371(15) Uani 1 1 d . . . . .
H1 H -0.1534 0.6990 0.8971 0.044 Uiso 1 1 calc R U . . .
C2 C -0.0372(5) 0.6358(4) 0.9835(7) 0.0522(19) Uani 1 1 d . . . . .
H2 H -0.0589 0.5727 0.9689 0.063 Uiso 1 1 calc R U . . .
C3 C 0.0514(5) 0.6539(4) 1.0480(7) 0.0491(18) Uani 1 1 d . . . . .
H3 H 0.0907 0.6030 1.0791 0.059 Uiso 1 1 calc R U . . .
C4 C 0.0820(4) 0.7460(4) 1.0670(6) 0.0352(14) Uani 1 1 d . . . . .
H4 H 0.1417 0.7588 1.1129 0.042 Uiso 1 1 calc R U . . .
C5 C 0.0249(4) 0.8209(4) 1.0185(5) 0.0276(13) Uani 1 1 d . . . . .
C6 C 0.1243(4) 0.9514(4) 1.0980(5) 0.0268(12) Uani 1 1 d . . . . .
C7 C 0.1347(4) 0.9202(4) 1.2170(5) 0.0359(14) Uani 1 1 d . . . . .
H7 H 0.0964 0.8673 1.2444 0.043 Uiso 1 1 calc R U . . .
C8 C 0.1998(5) 0.9662(4) 1.2928(5) 0.0422(15) Uani 1 1 d . . . . .
H8 H 0.2060 0.9465 1.3733 0.051 Uiso 1 1 calc R U . . .
C9 C 0.2566(5) 1.0417(4) 1.2509(6) 0.0432(16) Uani 1 1 d . . . . .
H9 H 0.3042 1.0729 1.3015 0.052 Uiso 1 1 calc R U . . .
C10 C 0.2436(4) 1.0712(4) 1.1356(5) 0.0312(13) Uani 1 1 d . . . . .
H10 H 0.2818 1.1243 1.1086 0.037 Uiso 1 1 calc R U . . .
C11 C -0.1747(4) 0.8397(4) 0.6331(5) 0.0307(13) Uani 1 1 d . . . . .
H11 H -0.2447 0.8382 0.6567 0.037 Uiso 1 1 calc R U . . .
C12 C -0.1511(5) 0.8117(4) 0.5196(5) 0.0394(15) Uani 1 1 d . . . . .
H12 H -0.2030 0.7906 0.4665 0.047 Uiso 1 1 calc R U . . .
C13 C -0.0486(5) 0.8150(4) 0.4844(5) 0.0393(15) Uani 1 1 d . . . . .
H13 H -0.0295 0.7953 0.4066 0.047 Uiso 1 1 calc R U . . .
C14 C 0.0243(4) 0.8466(4) 0.5620(5) 0.0327(14) Uani 1 1 d . . . . .
H14 H 0.0941 0.8504 0.5381 0.039 Uiso 1 1 calc R U . . .
C15 C -0.0048(4) 0.8738(3) 0.6782(5) 0.0244(12) Uani 1 1 d . . . . .
C16 C 0.1650(4) 0.8979(3) 0.7597(5) 0.0224(11) Uani 1 1 d . . . . .
C17 C 0.2118(4) 0.8132(4) 0.7203(5) 0.0313(13) Uani 1 1 d . . . . .
H17 H 0.1711 0.7640 0.6873 0.038 Uiso 1 1 calc R U . . .
C18 C 0.3157(4) 0.8023(4) 0.7299(5) 0.0358(14) Uani 1 1 d . . . . .
H18 H 0.3475 0.7460 0.7022 0.043 Uiso 1 1 calc R U . . .
C19 C 0.3743(4) 0.8735(4) 0.7800(5) 0.0346(14) Uani 1 1 d . . . . .
H19 H 0.4466 0.8673 0.7871 0.042 Uiso 1 1 calc R U . . .
C20 C 0.3251(4) 0.9534(4) 0.8190(5) 0.0288(12) Uani 1 1 d . . . . .
H20 H 0.3652 1.0022 0.8541 0.035 Uiso 1 1 calc R U . . .
C21 C 0.512(3) 0.0511(13) 0.0768(14) 0.051(7) Uani 0.5 1 d D U P B -1
H21A H 0.5808 0.0530 0.0405 0.061 Uiso 0.5 1 calc R U P B -1
H21B H 0.4632 0.0829 0.0219 0.061 Uiso 0.5 1 calc R U P B -1
Cl2 Cl 0.5132(3) 0.1105(3) 0.2141(4) 0.0521(9) Uani 0.5 1 d D . P B -1
Cl3 Cl 0.4736(9) -0.0679(6) 0.0975(7) 0.089(3) Uani 0.5 1 d D . P B -1


_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 N3 2.055(7) 2_575 ?
Ru1 N1 2.078(7) . ?
Ru1 N6 2.136(7) 2_575 ?
Ru1 N4 2.205(7) . ?
Ru1 Ru2 2.324(6) . ?
Ru1 Cl1 2.497(6) . ?
Co1 N4 1.975(11) . ?
Co1 N6 2.060(10) 2_575 ?
Co1 N1 2.171(10) . ?
Co1 N3 2.298(11) 2_575 ?
Co1 Ru2 2.396(10) . ?
Co1 Cl1 2.433(10) . ?
Ru2 N5 2.038(5) 2_575 ?
Ru2 N5 2.038(5) . ?
Ru2 N2 2.041(5) . ?
Ru2 N2 2.041(5) 2_575 ?
Ru2 Ru1 2.324(6) 2_575 ?
Ru2 Co1 2.396(10) 2_575 ?
N1 C5 1.362(7) . ?
N1 C1 1.363(6) . ?
N2 C6 1.367(8) . ?
N2 C5 1.378(7) . ?
N3 C10 1.360(6) . ?
N3 C6 1.368(6) . ?
N3 Ru1 2.055(7) 2_575 ?
N3 Co1 2.298(11) 2_575 ?
N4 C11 1.343(6) . ?
N4 C15 1.367(6) . ?
N5 C16 1.376(7) . ?
N5 C15 1.380(7) . ?
N6 C20 1.351(6) . ?
N6 C16 1.354(6) . ?
N6 Co1 2.060(10) 2_575 ?
N6 Ru1 2.136(7) 2_575 ?
C1 C2 1.373(8) . ?
C2 C3 1.386(9) . ?
C3 C4 1.379(7) . ?
C4 C5 1.404(7) . ?
C6 C7 1.414(8) . ?
C7 C8 1.366(8) . ?
C8 C9 1.381(8) . ?
C9 C10 1.370(8) . ?
C11 C12 1.370(8) . ?
C12 C13 1.395(8) . ?
C13 C14 1.364(8) . ?
C14 C15 1.411(7) . ?
C16 C17 1.415(7) . ?
C17 C18 1.367(7) . ?
C18 C19 1.383(7) . ?
C19 C20 1.371(7) . ?
C21 Cl2 1.756(13) . ?
C21 Cl3 1.768(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
N3 Ru1 N1 94.2(3) 2_575 . ?
N3 Ru1 N6 90.2(3) 2_575 2_575 ?
N1 Ru1 N6 171.7(4) . 2_575 ?
N3 Ru1 N4 171.0(4) 2_575 . ?
N1 Ru1 N4 87.7(3) . . ?
N6 Ru1 N4 87.0(3) 2_575 . ?
N3 Ru1 Ru2 87.7(2) 2_575 . ?
N1 Ru1 Ru2 86.4(2) . . ?
N6 Ru1 Ru2 86.7(2) 2_575 . ?
N4 Ru1 Ru2 83.7(2) . . ?
N3 Ru1 Cl1 96.6(3) 2_575 . ?
N1 Ru1 Cl1 93.9(2) . . ?
N6 Ru1 Cl1 92.7(2) 2_575 . ?
N4 Ru1 Cl1 92.01(19) . . ?
Ru2 Ru1 Cl1 175.7(3) . . ?
N4 Co1 N6 95.5(5) . 2_575 ?
N4 Co1 N1 91.3(4) . . ?
N6 Co1 N1 166.9(5) 2_575 . ?
N4 Co1 N3 167.5(5) . 2_575 ?
N6 Co1 N3 85.7(4) 2_575 2_575 ?
N1 Co1 N3 85.2(4) . 2_575 ?
N4 Co1 Ru2 86.9(4) . . ?
N6 Co1 Ru2 86.6(4) 2_575 . ?
N1 Co1 Ru2 82.6(3) . . ?
N3 Co1 Ru2 80.7(3) 2_575 . ?
N4 Co1 Cl1 100.0(3) . . ?
N6 Co1 Cl1 96.5(4) 2_575 . ?
N1 Co1 Cl1 93.4(4) . . ?
N3 Co1 Cl1 92.3(4) 2_575 . ?
Ru2 Co1 Cl1 172.1(5) . . ?
N5 Ru2 N5 91.8(3) 2_575 . ?
N5 Ru2 N2 177.9(3) 2_575 . ?
N5 Ru2 N2 90.01(14) . . ?
N5 Ru2 N2 90.01(13) 2_575 2_575 ?
N5 Ru2 N2 177.9(3) . 2_575 ?
N2 Ru2 N2 88.2(3) . 2_575 ?
N5 Ru2 Ru1 91.9(2) 2_575 2_575 ?
N5 Ru2 Ru1 90.3(2) . 2_575 ?
N2 Ru2 Ru1 89.2(2) . 2_575 ?
N2 Ru2 Ru1 88.6(2) 2_575 2_575 ?
N5 Ru2 Ru1 90.3(2) 2_575 . ?
N5 Ru2 Ru1 91.9(2) . . ?
N2 Ru2 Ru1 88.6(2) . . ?
N2 Ru2 Ru1 89.2(2) 2_575 . ?
Ru1 Ru2 Ru1 176.9(3) 2_575 . ?
N5 Ru2 Co1 87.4(3) 2_575 2_575 ?
N5 Ru2 Co1 86.3(3) . 2_575 ?
N2 Ru2 Co1 93.8(3) . 2_575 ?
N2 Ru2 Co1 92.7(3) 2_575 2_575 ?
N5 Ru2 Co1 86.3(3) 2_575 . ?
N5 Ru2 Co1 87.4(3) . . ?
N2 Ru2 Co1 92.7(3) . . ?
N2 Ru2 Co1 93.8(3) 2_575 . ?
Co1 Ru2 Co1 170.9(5) 2_575 . ?
C5 N1 C1 118.9(5) . . ?
C5 N1 Ru1 120.1(4) . . ?
C1 N1 Ru1 120.9(4) . . ?
C5 N1 Co1 124.0(4) . . ?
C1 N1 Co1 116.6(4) . . ?
C6 N2 C5 124.0(5) . . ?
C6 N2 Ru2 118.3(4) . . ?
C5 N2 Ru2 117.6(4) . . ?
C10 N3 C6 117.9(5) . . ?
C10 N3 Ru1 120.2(4) . 2_575 ?
C6 N3 Ru1 121.5(4) . 2_575 ?
C10 N3 Co1 119.8(4) . 2_575 ?
C6 N3 Co1 122.1(4) . 2_575 ?
C11 N4 C15 118.0(5) . . ?
C11 N4 Co1 117.8(4) . . ?
C15 N4 Co1 124.1(4) . . ?
C11 N4 Ru1 121.1(4) . . ?
C15 N4 Ru1 120.9(4) . . ?
C16 N5 C15 122.8(5) . . ?
C16 N5 Ru2 119.0(4) . . ?
C15 N5 Ru2 118.2(4) . . ?
C20 N6 C16 118.7(4) . . ?
C20 N6 Co1 120.9(5) . 2_575 ?
C16 N6 Co1 120.4(5) . 2_575 ?
C20 N6 Ru1 120.4(4) . 2_575 ?
C16 N6 Ru1 120.6(4) . 2_575 ?
N1 C1 C2 122.9(5) . . ?
C1 C2 C3 118.4(5) . . ?
C4 C3 C2 119.8(5) . . ?
C3 C4 C5 119.9(5) . . ?
N1 C5 N2 115.5(5) . . ?
N1 C5 C4 120.0(5) . . ?
N2 C5 C4 124.3(5) . . ?
N2 C6 N3 115.2(5) . . ?
N2 C6 C7 124.2(5) . . ?
N3 C6 C7 120.4(5) . . ?
C8 C7 C6 120.0(5) . . ?
C7 C8 C9 119.3(6) . . ?
C10 C9 C8 119.4(6) . . ?
N3 C10 C9 123.0(5) . . ?
N4 C11 C12 124.1(5) . . ?
C11 C12 C13 117.9(5) . . ?
C14 C13 C12 119.8(5) . . ?
C13 C14 C15 119.5(5) . . ?
N4 C15 N5 114.6(5) . . ?
N4 C15 C14 120.6(5) . . ?
N5 C15 C14 124.6(5) . . ?
N6 C16 N5 115.7(5) . . ?
N6 C16 C17 119.9(5) . . ?
N5 C16 C17 124.0(5) . . ?
C18 C17 C16 119.9(5) . . ?
C17 C18 C19 119.8(5) . . ?
C20 C19 C18 118.1(5) . . ?
N6 C20 C19 123.6(5) . . ?
Cl2 C21 Cl3 110.0(10) . . ?

_refine_diff_density_max         0.942
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.084

####################################################################### 
# 
# 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_ic17994
_database_code_depnum_ccdc_archive 'CCDC 1582138'
_audit_update_record             
;
2017-10-26 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42.25 H36.50 Cl6.50 F6 N12 P Rh Ru2'
_chemical_formula_weight         1392.78

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Rh Rh -1.1178 0.9187 '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                   11.4470(4)
_cell_length_b                   21.2891(8)
_cell_length_c                   20.5063(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.0985(12)
_cell_angle_gamma                90
_cell_volume                     4990.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9086
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      27.52

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_F_000             2746
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.321
_exptl_crystal_size_mid          0.229
_exptl_crystal_size_min          0.219
_exptl_absorpt_coefficient_mu    1.374
_shelx_estimated_absorpt_T_min   0.667
_shelx_estimated_absorpt_T_max   0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6609
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34072
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.211
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11437
_reflns_number_gt                10203
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0256P)²+27.5052P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11437
_refine_ls_number_parameters     673
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1000
_refine_ls_wR_factor_gt          0.0971
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
M1 Rh 0.22694(3) 0.19980(2) 0.37955(2) 0.01516(9) Uani 0.53(3) 1 d . . P A 1
M2 Ru 0.17410(3) 0.27717(2) 0.16887(2) 0.01417(9) Uani 0.53(3) 1 d . . P A 1
M1' Ru 0.22694(3) 0.19980(2) 0.37955(2) 0.01516(9) Uani 0.47(3) 1 d . . P A 2
M2' Rh 0.17410(3) 0.27717(2) 0.16887(2) 0.01417(9) Uani 0.47(3) 1 d . . P A 2
Ru2 Ru 0.19381(3) 0.24884(2) 0.27893(2) 0.01713(8) Uani 1 1 d . . . . .
Cl1 Cl 0.14789(9) 0.32021(5) 0.05619(5) 0.0257(2) Uani 1 1 d . . . . .
Cl2 Cl 0.24153(9) 0.15783(5) 0.49288(5) 0.0254(2) Uani 1 1 d . . . . .
N1 N 0.2314(3) 0.19101(16) 0.14034(15) 0.0183(7) Uani 1 1 d . . . . .
N2 N 0.3112(3) 0.18154(15) 0.24653(15) 0.0168(6) Uani 1 1 d . . . . .
N3 N 0.3849(3) 0.16590(15) 0.35321(16) 0.0185(7) Uani 1 1 d . . . . .
N4 N 0.1053(3) 0.36127(15) 0.21053(15) 0.0170(6) Uani 1 1 d . . . . .
N5 N 0.0759(3) 0.30856(15) 0.30734(15) 0.0185(7) Uani 1 1 d . . . . .
N6 N 0.0548(3) 0.23938(15) 0.39320(15) 0.0177(7) Uani 1 1 d . . . . .
N7 N 0.0036(3) 0.24218(15) 0.16898(15) 0.0168(6) Uani 1 1 d . . . . .
N8 N 0.0664(3) 0.18325(15) 0.25951(15) 0.0178(6) Uani 1 1 d . . . . .
N9 N 0.1463(3) 0.12003(15) 0.34253(15) 0.0171(6) Uani 1 1 d . . . . .
N10 N 0.3466(3) 0.31153(15) 0.18364(15) 0.0163(6) Uani 1 1 d . . . . .
N11 N 0.3261(3) 0.30887(15) 0.29559(15) 0.0175(6) Uani 1 1 d . . . . .
N12 N 0.3126(3) 0.28573(15) 0.40587(15) 0.0180(7) Uani 1 1 d . . . . .
C1 C 0.1984(4) 0.1659(2) 0.0815(2) 0.0262(9) Uani 1 1 d . . . . .
H1 H 0.1592 0.1921 0.0497 0.031 Uiso 1 1 calc R U . . .
C2 C 0.2189(4) 0.1045(2) 0.0658(2) 0.0362(11) Uani 1 1 d . . . . .
H2 H 0.1960 0.0887 0.0238 0.043 Uiso 1 1 calc R U . . .
C3 C 0.2740(4) 0.0657(2) 0.1128(2) 0.0357(11) Uani 1 1 d . . . . .
H3 H 0.2878 0.0227 0.1035 0.043 Uiso 1 1 calc R U . . .
C4 C 0.3084(4) 0.0906(2) 0.1729(2) 0.0258(9) Uani 1 1 d . . . . .
H4 H 0.3459 0.0646 0.2053 0.031 Uiso 1 1 calc R U . . .
C5 C 0.2880(3) 0.15441(19) 0.18645(19) 0.0183(8) Uani 1 1 d . . . . .
C6 C 0.4012(3) 0.15986(17) 0.28790(18) 0.0165(7) Uani 1 1 d . . . . .
C7 C 0.5081(4) 0.13777(19) 0.2673(2) 0.0226(8) Uani 1 1 d . . . . .
H7 H 0.5196 0.1331 0.2220 0.027 Uiso 1 1 calc R U . . .
C8 C 0.5968(4) 0.1228(2) 0.3126(2) 0.0274(9) Uani 1 1 d . . . . .
H8 H 0.6689 0.1070 0.2987 0.033 Uiso 1 1 calc R U . . .
C9 C 0.5809(4) 0.1310(2) 0.3791(2) 0.0294(10) Uani 1 1 d . . . . .
H9 H 0.6419 0.1216 0.4108 0.035 Uiso 1 1 calc R U . . .
C10 C 0.4746(4) 0.1529(2) 0.3972(2) 0.0240(9) Uani 1 1 d . . . . .
H10 H 0.4634 0.1591 0.4423 0.029 Uiso 1 1 calc R U . . .
C11 C 0.1009(4) 0.4147(2) 0.1749(2) 0.0247(9) Uani 1 1 d . . . . .
H11 H 0.1362 0.4148 0.1340 0.030 Uiso 1 1 calc R U . . .
C12 C 0.0480(4) 0.4691(2) 0.1948(2) 0.0308(10) Uani 1 1 d . . . . .
H12 H 0.0457 0.5055 0.1680 0.037 Uiso 1 1 calc R U . . .
C13 C -0.0019(4) 0.4693(2) 0.2548(2) 0.0271(9) Uani 1 1 d . . . . .
H13 H -0.0408 0.5057 0.2693 0.033 Uiso 1 1 calc R U . . .
C14 C 0.0054(4) 0.4167(2) 0.2932(2) 0.0250(9) Uani 1 1 d . . . . .
H14 H -0.0261 0.4171 0.3351 0.030 Uiso 1 1 calc R U . . .
C15 C 0.0592(3) 0.36219(18) 0.27071(19) 0.0183(8) Uani 1 1 d . . . . .
C16 C 0.0053(4) 0.28623(18) 0.35499(19) 0.0192(8) Uani 1 1 d . . . . .
C17 C -0.1104(4) 0.3045(2) 0.3608(2) 0.0256(9) Uani 1 1 d . . . . .
H17 H -0.1431 0.3372 0.3342 0.031 Uiso 1 1 calc R U . . .
C18 C -0.1774(4) 0.2747(2) 0.4055(2) 0.0286(9) Uani 1 1 d . . . . .
H18 H -0.2563 0.2869 0.4100 0.034 Uiso 1 1 calc R U . . .
C19 C -0.1285(4) 0.2269(2) 0.4436(2) 0.0282(9) Uani 1 1 d . . . . .
H19 H -0.1735 0.2056 0.4743 0.034 Uiso 1 1 calc R U . . .
C20 C -0.0139(4) 0.2106(2) 0.43625(19) 0.0232(8) Uani 1 1 d . . . . .
H20 H 0.0189 0.1776 0.4625 0.028 Uiso 1 1 calc R U . . .
C21 C -0.0843(3) 0.2660(2) 0.12911(19) 0.0211(8) Uani 1 1 d . . . . .
H21 H -0.0653 0.2959 0.0970 0.025 Uiso 1 1 calc R U . . .
C22 C -0.1984(4) 0.2488(2) 0.1332(2) 0.0262(9) Uani 1 1 d . . . . .
H22 H -0.2573 0.2656 0.1038 0.031 Uiso 1 1 calc R U . . .
C23 C -0.2269(4) 0.2063(3) 0.1811(2) 0.0328(11) Uani 1 1 d . . . . .
H23 H -0.3060 0.1942 0.1852 0.039 Uiso 1 1 calc R U . . .
C24 C -0.1402(4) 0.1819(2) 0.2225(2) 0.0310(10) Uani 1 1 d . . . . .
H24 H -0.1589 0.1527 0.2554 0.037 Uiso 1 1 calc R U . . .
C25 C -0.0243(3) 0.20034(19) 0.21584(18) 0.0186(8) Uani 1 1 d . . . . .
C26 C 0.0751(3) 0.12482(19) 0.28730(18) 0.0190(8) Uani 1 1 d . . . . .
C27 C 0.0232(4) 0.0707(2) 0.2592(2) 0.0285(10) Uani 1 1 d . . . . .
H27 H -0.0273 0.0740 0.2211 0.034 Uiso 1 1 calc R U . . .
C28 C 0.0456(5) 0.0132(2) 0.2870(2) 0.0345(11) Uani 1 1 d . . . . .
H28 H 0.0105 -0.0235 0.2682 0.041 Uiso 1 1 calc R U . . .
C29 C 0.1203(4) 0.0086(2) 0.3430(2) 0.0306(10) Uani 1 1 d . . . . .
H29 H 0.1374 -0.0310 0.3626 0.037 Uiso 1 1 calc R U . . .
C30 C 0.1681(4) 0.06266(19) 0.3688(2) 0.0231(8) Uani 1 1 d . . . . .
H30 H 0.2188 0.0598 0.4069 0.028 Uiso 1 1 calc R U . . .
C31 C 0.4130(4) 0.31999(19) 0.13197(19) 0.0210(8) Uani 1 1 d . . . . .
H31 H 0.3785 0.3124 0.0895 0.025 Uiso 1 1 calc R U . . .
C32 C 0.5276(4) 0.3390(2) 0.1375(2) 0.0258(9) Uani 1 1 d . . . . .
H32 H 0.5710 0.3447 0.0998 0.031 Uiso 1 1 calc R U . . .
C33 C 0.5787(4) 0.3496(2) 0.1997(2) 0.0258(9) Uani 1 1 d . . . . .
H33 H 0.6580 0.3627 0.2050 0.031 Uiso 1 1 calc R U . . .
C34 C 0.5137(3) 0.34109(19) 0.2533(2) 0.0221(8) Uani 1 1 d . . . . .
H34 H 0.5481 0.3478 0.2959 0.027 Uiso 1 1 calc R U . . .
C35 C 0.3962(3) 0.32238(17) 0.24509(18) 0.0168(7) Uani 1 1 d . . . . .
C36 C 0.3500(3) 0.32636(18) 0.36021(19) 0.0189(8) Uani 1 1 d . . . . .
C37 C 0.4003(4) 0.3842(2) 0.3788(2) 0.0261(9) Uani 1 1 d . . . . .
H37 H 0.4221 0.4133 0.3465 0.031 Uiso 1 1 calc R U . . .
C38 C 0.4177(4) 0.3987(2) 0.4441(2) 0.0299(10) Uani 1 1 d . . . . .
H38 H 0.4532 0.4374 0.4572 0.036 Uiso 1 1 calc R U . . .
C39 C 0.3832(4) 0.3567(2) 0.4901(2) 0.0306(10) Uani 1 1 d . . . . .
H39 H 0.3960 0.3654 0.5353 0.037 Uiso 1 1 calc R U . . .
C40 C 0.3300(4) 0.3018(2) 0.46948(19) 0.0260(9) Uani 1 1 d . . . . .
H40 H 0.3040 0.2737 0.5016 0.031 Uiso 1 1 calc R U . . .
P1 P 0.20886(11) 0.01578(7) 0.87362(6) 0.0385(3) Uani 1 1 d D . . . .
F1 F 0.0733(3) 0.00942(16) 0.85480(18) 0.0531(9) Uani 1 1 d . . . . .
F2 F 0.1884(3) -0.00429(18) 0.94597(16) 0.0577(9) Uani 1 1 d . . . . .
F3 F 0.1822(4) 0.08719(18) 0.8986(2) 0.0499(11) Uani 0.797(3) 1 d D U P B 1
F4 F 0.3440(4) 0.0264(3) 0.8954(3) 0.0582(16) Uani 0.797(3) 1 d D U P B 1
F5 F 0.2323(5) 0.0481(3) 0.8052(2) 0.0779(17) Uani 0.797(3) 1 d D U P B 1
F6 F 0.2310(8) -0.0532(3) 0.8507(3) 0.086(2) Uani 0.797(3) 1 d D U P B 1
F3' F 0.2110(19) 0.0872(4) 0.8696(10) 0.0499(11) Uani 0.203(3) 1 d D . P B 2
F4' F 0.3449(9) 0.0016(12) 0.8785(14) 0.0582(16) Uani 0.203(3) 1 d D . P B 2
F5' F 0.224(2) 0.0015(13) 0.7986(5) 0.0779(17) Uani 0.203(3) 1 d D . P B 2
F6' F 0.213(3) -0.0586(5) 0.8747(16) 0.086(2) Uani 0.203(3) 1 d D . P B 2
C41 C 0.5209(9) 0.0965(4) 0.0298(4) 0.074(3) Uani 0.797(3) 1 d D U P B 1
H41A H 0.5530 0.0657 0.0623 0.088 Uiso 0.797(3) 1 calc R U P B 1
H41B H 0.4387 0.0846 0.0185 0.088 Uiso 0.797(3) 1 calc R U P B 1
Cl3 Cl 0.59953(19) 0.09087(10) -0.03981(9) 0.0544(5) Uani 0.797(3) 1 d D . P B
1
C41' C 0.589(3) 0.1012(11) 0.0499(11) 0.074(3) Uani 0.203(3) 1 d D . P B 2
H41C H 0.5765 0.0697 0.0844 0.088 Uiso 0.203(3) 1 calc R U P B 2
H41D H 0.6746 0.1065 0.0454 0.088 Uiso 0.203(3) 1 calc R U P B 2
Cl3' Cl 0.5178(8) 0.0798(4) -0.0244(4) 0.0544(5) Uani 0.203(3) 1 d D . P B 2
Cl4 Cl 0.52263(13) 0.17232(8) 0.06653(8) 0.0528(4) Uani 1 1 d D . . . .
C42 C 0.8574(6) -0.0145(3) 0.4366(3) 0.072(2) Uani 1 1 d D . . . .
H42A H 0.9399 -0.0151 0.4244 0.086 Uiso 0.537(5) 1 calc R U P C 1
H42B H 0.8440 -0.0529 0.4624 0.086 Uiso 0.537(5) 1 calc R U P C 1
H42C H 0.8169 -0.0337 0.4731 0.086 Uiso 0.463(5) 1 calc R U P C 2
H42D H 0.9299 -0.0386 0.4304 0.086 Uiso 0.463(5) 1 calc R U P C 2
Cl5 Cl 0.7664(2) -0.01711(12) 0.36484(12) 0.0975(8) Uani 1 1 d D . . . .
Cl6 Cl 0.8357(5) 0.05391(19) 0.4884(3) 0.0859(10) Uani 0.537(5) 1 d D U P C 1
Cl6' Cl 0.8907(6) 0.0605(2) 0.4545(3) 0.0859(10) Uani 0.463(5) 1 d D . P C 2
C43 C 0.5172(19) -0.0296(13) 0.4749(13) 0.065(7) Uani 0.25 1 d D U P D 1
H43A H 0.5266 -0.0730 0.4867 0.079 Uiso 0.25 1 d R U P D 1
H43B H 0.5353 -0.0258 0.4299 0.079 Uiso 0.25 1 d R U P D 1
Cl7 Cl 0.6209(4) 0.0121(2) 0.5200(2) 0.0849(13) Uani 0.5 1 d D . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
M1 N3 2.046(3) . ?
M1 N9 2.058(3) . ?
M1 N12 2.131(3) . ?
M1 N6 2.175(3) . ?
M1 Ru2 2.3254(4) . ?
M1 Cl2 2.4869(10) . ?
M2 N1 2.044(3) . ?
M2 N7 2.089(3) . ?
M2 N10 2.112(3) . ?
M2 N4 2.151(3) . ?
M2 Ru2 2.3352(4) . ?
M2 Cl1 2.4888(10) . ?
M1' N3 2.046(3) . ?
M1' N9 2.058(3) . ?
M1' N12 2.131(3) . ?
M1' N6 2.175(3) . ?
M1' Ru2 2.3254(4) . ?
M1' Cl2 2.4869(10) . ?
M2' N1 2.044(3) . ?
M2' N7 2.089(3) . ?
M2' N10 2.112(3) . ?
M2' N4 2.151(3) . ?
M2' Ru2 2.3352(4) . ?
M2' Cl1 2.4888(10) . ?
Ru2 N5 1.965(3) . ?
Ru2 N11 1.997(3) . ?
Ru2 N8 2.043(3) . ?
Ru2 N2 2.096(3) . ?
N1 C1 1.355(5) . ?
N1 C5 1.362(5) . ?
N2 C5 1.373(5) . ?
N2 C6 1.378(5) . ?
N3 C10 1.359(5) . ?
N3 C6 1.368(5) . ?
N4 C11 1.351(5) . ?
N4 C15 1.368(5) . ?
N5 C15 1.374(5) . ?
N5 C16 1.386(5) . ?
N6 C20 1.360(5) . ?
N6 C16 1.372(5) . ?
N7 C21 1.359(5) . ?
N7 C25 1.361(5) . ?
N8 C26 1.370(5) . ?
N8 C25 1.383(5) . ?
N9 C30 1.353(5) . ?
N9 C26 1.363(5) . ?
N10 C31 1.349(5) . ?
N10 C35 1.373(5) . ?
N11 C35 1.374(5) . ?
N11 C36 1.389(5) . ?
N12 C40 1.353(5) . ?
N12 C36 1.361(5) . ?
C1 C2 1.370(7) . ?
C2 C3 1.393(7) . ?
C3 C4 1.379(6) . ?
C4 C5 1.409(6) . ?
C6 C7 1.398(6) . ?
C7 C8 1.376(6) . ?
C8 C9 1.395(6) . ?
C9 C10 1.373(6) . ?
C11 C12 1.378(6) . ?
C12 C13 1.384(6) . ?
C13 C14 1.369(6) . ?
C14 C15 1.404(6) . ?
C16 C17 1.392(6) . ?
C17 C18 1.380(6) . ?
C18 C19 1.383(7) . ?
C19 C20 1.372(6) . ?
C21 C22 1.364(6) . ?
C22 C23 1.387(6) . ?
C23 C24 1.373(6) . ?
C24 C25 1.398(6) . ?
C26 C27 1.405(6) . ?
C27 C28 1.368(6) . ?
C28 C29 1.398(7) . ?
C29 C30 1.369(6) . ?
C31 C32 1.372(6) . ?
C32 C33 1.394(6) . ?
C33 C34 1.373(6) . ?
C34 C35 1.404(5) . ?
C36 C37 1.404(5) . ?
C37 C38 1.378(6) . ?
C38 C39 1.374(6) . ?
C39 C40 1.373(6) . ?
P1 F3' 1.523(9) . ?
P1 F6 1.566(5) . ?
P1 F2 1.574(3) . ?
P1 F6' 1.583(10) . ?
P1 F4' 1.584(10) . ?
P1 F1 1.585(3) . ?
P1 F5' 1.587(9) . ?
P1 F5 1.598(4) . ?
P1 F4 1.603(4) . ?
P1 F3 1.638(4) . ?
C41 Cl3 1.733(7) . ?
C41 Cl4 1.782(7) . ?
C41' Cl4 1.739(10) . ?
C41' Cl3' 1.752(10) . ?
C42 Cl6' 1.677(6) . ?
C42 Cl5 1.757(6) . ?
C42 Cl6 1.826(7) . ?
C43 Cl7 1.63(3) 3_656 ?
C43 C43 1.69(5) 3_656 ?
C43 Cl7 1.713(10) . ?
Cl7 C43 1.63(3) 3_656 ?

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
N3 M1 N9 89.82(13) . . ?
N3 M1 N12 88.21(13) . . ?
N9 M1 N12 173.04(12) . . ?
N3 M1 N6 171.95(12) . . ?
N9 M1 N6 88.62(13) . . ?
N12 M1 N6 92.41(12) . . ?
N3 M1 Ru2 91.61(9) . . ?
N9 M1 Ru2 89.70(9) . . ?
N12 M1 Ru2 83.68(9) . . ?
N6 M1 Ru2 80.49(8) . . ?
N3 M1 Cl2 95.99(9) . . ?
N9 M1 Cl2 93.12(9) . . ?
N12 M1 Cl2 93.73(9) . . ?
N6 M1 Cl2 91.98(9) . . ?
Ru2 M1 Cl2 171.90(3) . . ?
N1 M2 N7 89.70(13) . . ?
N1 M2 N10 92.27(13) . . ?
N7 M2 N10 171.69(12) . . ?
N1 M2 N4 172.07(13) . . ?
N7 M2 N4 86.22(12) . . ?
N10 M2 N4 90.82(12) . . ?
N1 M2 Ru2 91.66(9) . . ?
N7 M2 Ru2 87.04(8) . . ?
N10 M2 Ru2 84.84(8) . . ?
N4 M2 Ru2 81.35(8) . . ?
N1 M2 Cl1 95.11(9) . . ?
N7 M2 Cl1 93.81(9) . . ?
N10 M2 Cl1 94.05(9) . . ?
N4 M2 Cl1 91.95(9) . . ?
Ru2 M2 Cl1 173.17(3) . . ?
N3 M1' N9 89.82(13) . . ?
N3 M1' N12 88.21(13) . . ?
N9 M1' N12 173.04(12) . . ?
N3 M1' N6 171.95(12) . . ?
N9 M1' N6 88.62(13) . . ?
N12 M1' N6 92.41(12) . . ?
N3 M1' Ru2 91.61(9) . . ?
N9 M1' Ru2 89.70(9) . . ?
N12 M1' Ru2 83.68(9) . . ?
N6 M1' Ru2 80.49(8) . . ?
N3 M1' Cl2 95.99(9) . . ?
N9 M1' Cl2 93.12(9) . . ?
N12 M1' Cl2 93.73(9) . . ?
N6 M1' Cl2 91.98(9) . . ?
Ru2 M1' Cl2 171.90(3) . . ?
N1 M2' N7 89.70(13) . . ?
N1 M2' N10 92.27(13) . . ?
N7 M2' N10 171.69(12) . . ?
N1 M2' N4 172.07(13) . . ?
N7 M2' N4 86.22(12) . . ?
N10 M2' N4 90.82(12) . . ?
N1 M2' Ru2 91.66(9) . . ?
N7 M2' Ru2 87.04(8) . . ?
N10 M2' Ru2 84.84(8) . . ?
N4 M2' Ru2 81.35(8) . . ?
N1 M2' Cl1 95.11(9) . . ?
N7 M2' Cl1 93.81(9) . . ?
N10 M2' Cl1 94.05(9) . . ?
N4 M2' Cl1 91.95(9) . . ?
Ru2 M2' Cl1 173.17(3) . . ?
N5 Ru2 N11 93.53(14) . . ?
N5 Ru2 N8 90.32(14) . . ?
N11 Ru2 N8 176.15(13) . . ?
N5 Ru2 N2 176.49(13) . . ?
N11 Ru2 N2 89.94(13) . . ?
N8 Ru2 N2 86.22(13) . . ?
N5 Ru2 M1' 96.26(9) . . ?
N11 Ru2 M1' 92.85(9) . . ?
N8 Ru2 M1' 86.93(9) . . ?
N2 Ru2 M1' 84.13(9) . . ?
N5 Ru2 M1 96.26(9) . . ?
N11 Ru2 M1 92.85(9) . . ?
N8 Ru2 M1 86.93(9) . . ?
N2 Ru2 M1 84.13(9) . . ?
N5 Ru2 M2 95.01(9) . . ?
N11 Ru2 M2 91.88(9) . . ?
N8 Ru2 M2 87.56(9) . . ?
N2 Ru2 M2 84.29(9) . . ?
M1 Ru2 M2 167.477(18) . . ?
N5 Ru2 M2' 95.01(9) . . ?
N11 Ru2 M2' 91.88(9) . . ?
N8 Ru2 M2' 87.56(9) . . ?
N2 Ru2 M2' 84.29(9) . . ?
M1' Ru2 M2' 167.477(18) . . ?
C1 N1 C5 119.5(4) . . ?
C1 N1 M2' 122.0(3) . . ?
C5 N1 M2' 117.6(2) . . ?
C1 N1 M2 122.0(3) . . ?
C5 N1 M2 117.6(2) . . ?
C5 N2 C6 120.9(3) . . ?
C5 N2 Ru2 118.4(2) . . ?
C6 N2 Ru2 120.3(2) . . ?
C10 N3 C6 119.6(3) . . ?
C10 N3 M1 122.9(3) . . ?
C6 N3 M1 117.4(3) . . ?
C10 N3 M1' 122.9(3) . . ?
C6 N3 M1' 117.4(3) . . ?
C11 N4 C15 118.1(3) . . ?
C11 N4 M2' 119.3(3) . . ?
C15 N4 M2' 122.5(3) . . ?
C11 N4 M2 119.3(3) . . ?
C15 N4 M2 122.5(3) . . ?
C15 N5 C16 126.9(3) . . ?
C15 N5 Ru2 116.9(2) . . ?
C16 N5 Ru2 115.1(3) . . ?
C20 N6 C16 117.5(3) . . ?
C20 N6 M1 118.0(3) . . ?
C16 N6 M1 123.9(3) . . ?
C20 N6 M1' 118.0(3) . . ?
C16 N6 M1' 123.9(3) . . ?
C21 N7 C25 118.3(3) . . ?
C21 N7 M2' 121.8(3) . . ?
C25 N7 M2' 119.3(2) . . ?
C21 N7 M2 121.8(3) . . ?
C25 N7 M2 119.3(2) . . ?
C26 N8 C25 122.9(3) . . ?
C26 N8 Ru2 120.3(3) . . ?
C25 N8 Ru2 116.7(3) . . ?
C30 N9 C26 119.2(3) . . ?
C30 N9 M1 121.9(3) . . ?
C26 N9 M1 118.7(3) . . ?
C30 N9 M1' 121.9(3) . . ?
C26 N9 M1' 118.7(3) . . ?
C31 N10 C35 118.4(3) . . ?
C31 N10 M2' 119.7(3) . . ?
C35 N10 M2' 121.8(2) . . ?
C31 N10 M2 119.7(3) . . ?
C35 N10 M2 121.8(2) . . ?
C35 N11 C36 124.7(3) . . ?
C35 N11 Ru2 118.2(2) . . ?
C36 N11 Ru2 116.3(3) . . ?
C40 N12 C36 117.8(3) . . ?
C40 N12 M1 120.2(3) . . ?
C36 N12 M1 121.9(2) . . ?
C40 N12 M1' 120.2(3) . . ?
C36 N12 M1' 121.9(2) . . ?
N1 C1 C2 122.8(4) . . ?
C1 C2 C3 118.7(4) . . ?
C4 C3 C2 119.1(4) . . ?
C3 C4 C5 120.3(4) . . ?
N1 C5 N2 116.3(3) . . ?
N1 C5 C4 119.5(4) . . ?
N2 C5 C4 123.8(4) . . ?
N3 C6 N2 115.7(3) . . ?
N3 C6 C7 119.7(3) . . ?
N2 C6 C7 124.4(4) . . ?
C8 C7 C6 120.0(4) . . ?
C7 C8 C9 120.1(4) . . ?
C10 C9 C8 118.1(4) . . ?
N3 C10 C9 122.5(4) . . ?
N4 C11 C12 123.4(4) . . ?
C11 C12 C13 118.4(4) . . ?
C14 C13 C12 119.5(4) . . ?
C13 C14 C15 120.1(4) . . ?
N4 C15 N5 115.6(3) . . ?
N4 C15 C14 120.4(4) . . ?
N5 C15 C14 123.9(4) . . ?
N6 C16 N5 114.4(3) . . ?
N6 C16 C17 121.3(4) . . ?
N5 C16 C17 124.0(4) . . ?
C18 C17 C16 119.6(4) . . ?
C17 C18 C19 119.4(4) . . ?
C20 C19 C18 119.0(4) . . ?
N6 C20 C19 123.2(4) . . ?
N7 C21 C22 122.9(4) . . ?
C21 C22 C23 118.7(4) . . ?
C24 C23 C22 119.7(4) . . ?
C23 C24 C25 119.4(4) . . ?
N7 C25 N8 115.7(3) . . ?
N7 C25 C24 120.9(4) . . ?
N8 C25 C24 123.1(4) . . ?
N9 C26 N8 116.1(3) . . ?
N9 C26 C27 120.0(4) . . ?
N8 C26 C27 123.7(4) . . ?
C28 C27 C26 119.9(4) . . ?
C27 C28 C29 119.8(4) . . ?
C30 C29 C28 118.2(4) . . ?
N9 C30 C29 123.0(4) . . ?
N10 C31 C32 123.5(4) . . ?
C31 C32 C33 118.4(4) . . ?
C34 C33 C32 119.5(4) . . ?
C33 C34 C35 120.0(4) . . ?
N10 C35 N11 115.3(3) . . ?
N10 C35 C34 120.2(3) . . ?
N11 C35 C34 124.3(4) . . ?
N12 C36 N11 115.6(3) . . ?
N12 C36 C37 120.7(4) . . ?
N11 C36 C37 123.4(4) . . ?
C38 C37 C36 119.7(4) . . ?
C39 C38 C37 119.3(4) . . ?
C40 C39 C38 118.8(4) . . ?
N12 C40 C39 123.5(4) . . ?
F3' P1 F2 109.0(8) . . ?
F6 P1 F2 93.6(3) . . ?
F3' P1 F6' 176.6(15) . . ?
F2 P1 F6' 73.8(12) . . ?
F3' P1 F4' 100.1(12) . . ?
F2 P1 F4' 94.8(10) . . ?
F6' P1 F4' 77.5(17) . . ?
F3' P1 F1 95.2(8) . . ?
F6 P1 F1 91.1(4) . . ?
F2 P1 F1 90.7(2) . . ?
F6' P1 F1 86.7(15) . . ?
F4' P1 F1 161.0(10) . . ?
F3' P1 F5' 97.8(12) . . ?
F2 P1 F5' 153.1(10) . . ?
F6' P1 F5' 79.5(15) . . ?
F4' P1 F5' 82.3(13) . . ?
F1 P1 F5' 84.6(9) . . ?
F6 P1 F5 95.9(4) . . ?
F2 P1 F5 170.1(3) . . ?
F1 P1 F5 91.8(3) . . ?
F6 P1 F4 92.7(4) . . ?
F2 P1 F4 88.1(3) . . ?
F1 P1 F4 176.1(3) . . ?
F5 P1 F4 88.7(3) . . ?
F6 P1 F3 178.3(4) . . ?
F2 P1 F3 85.3(2) . . ?
F1 P1 F3 87.6(2) . . ?
F5 P1 F3 85.3(3) . . ?
F4 P1 F3 88.6(3) . . ?
Cl3 C41 Cl4 114.6(5) . . ?
Cl4 C41' Cl3' 101.9(7) . . ?
Cl6' C42 Cl5 109.3(4) . . ?
Cl5 C42 Cl6 114.8(4) . . ?
Cl7 C43 C43 62.1(16) 3_656 3_656 ?
Cl7 C43 Cl7 119.5(16) 3_656 . ?
C43 C43 Cl7 57.4(6) 3_656 . ?
C43 Cl7 C43 60.5(16) 3_656 . ?

_refine_diff_density_max         1.504
_refine_diff_density_min         -1.888
_refine_diff_density_rms         0.119

####################################################################### 
# 
# 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_ic15373
_database_code_depnum_ccdc_archive 'CCDC 1582132'
_audit_update_record             
;
2017-10-26 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H35 Cl7 Co F6 N12 P Ru2'
_chemical_formula_weight         1362.01

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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                   11.5837(8)
_cell_length_b                   21.4250(18)
_cell_length_c                   20.3563(17)
_cell_angle_alpha                90
_cell_angle_beta                 92.830(3)
_cell_angle_gamma                90
_cell_volume                     5045.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    21845
_cell_measurement_theta_min      1.38
_cell_measurement_theta_max      25.00

_exptl_crystal_description       plate
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_F_000             2696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.387
_shelx_estimated_absorpt_T_min   0.819
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21845
_diffrn_reflns_av_unetI/netI     0.1730
_diffrn_reflns_av_R_equivalents  0.1025
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.381
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             8810
_reflns_number_gt                4001
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'NONIUS COLLECT'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0791P)²+3.2234P] 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         8810
_refine_ls_number_parameters     651
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.1891
_refine_ls_R_factor_gt           0.0728
_refine_ls_wR_factor_ref         0.1909
_refine_ls_wR_factor_gt          0.1489
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.033
_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
Ru1 Ru 0.2211(8) 0.2065(4) 0.3769(3) 0.0372(10) Uani 0.549(6) 1 d . . P A 1
Co1 Co 0.1716(17) 0.2848(9) 0.1520(6) 0.0346(14) Uani 0.549(6) 1 d . . P A 1
Ru1' Ru 0.1740(13) 0.2779(7) 0.1679(5) 0.0346(14) Uani 0.451(6) 1 d . . P A 2
Co1' Co 0.2273(17) 0.1977(8) 0.3906(7) 0.0372(10) Uani 0.451(6) 1 d . . P A 2
Ru2 Ru 0.19822(7) 0.24411(4) 0.27285(4) 0.0366(3) Uani 1 1 d . . . . .
Cl1 Cl 0.2419(2) 0.16084(12) 0.49114(13) 0.0503(7) Uani 1 1 d . . . . .
Cl2 Cl 0.1460(2) 0.31811(13) 0.05076(12) 0.0484(7) Uani 1 1 d . . . . .
N1 N 0.1460(7) 0.1217(4) 0.3409(4) 0.042(2) Uani 1 1 d . . . . .
N2 N 0.0691(6) 0.1821(4) 0.2548(4) 0.038(2) Uani 1 1 d . . . . .
N3 N 0.0024(6) 0.2436(4) 0.1684(4) 0.039(2) Uani 1 1 d . . . . .
N4 N 0.3053(7) 0.2891(4) 0.4033(4) 0.040(2) Uani 1 1 d . . . . .
N5 N 0.3278(7) 0.3052(4) 0.2924(4) 0.041(2) Uani 1 1 d . . . . .
N6 N 0.3466(6) 0.3138(3) 0.1794(4) 0.036(2) Uani 1 1 d . . . . .
N7 N 0.3832(6) 0.1700(4) 0.3495(4) 0.039(2) Uani 1 1 d . . . . .
N8 N 0.3121(6) 0.1800(3) 0.2417(4) 0.035(2) Uani 1 1 d . . . . .
N9 N 0.2315(7) 0.1905(4) 0.1354(4) 0.041(2) Uani 1 1 d . . . . .
N10 N 0.0540(7) 0.2420(4) 0.3909(4) 0.037(2) Uani 1 1 d . . . . .
N11 N 0.0806(6) 0.3063(4) 0.3009(4) 0.036(2) Uani 1 1 d . . . . .
N12 N 0.1097(6) 0.3631(4) 0.2071(4) 0.039(2) Uani 1 1 d . . . . .
C1 C 0.1659(9) 0.0651(5) 0.3691(5) 0.050(3) Uani 1 1 d . . . . .
H1 H 0.2163 0.0623 0.4072 0.060 Uiso 1 1 calc R U . . .
C2 C 0.1150(10) 0.0122(5) 0.3439(6) 0.059(3) Uani 1 1 d . . . . .
H2 H 0.1305 -0.0270 0.3644 0.070 Uiso 1 1 calc R U . . .
C3 C 0.0430(9) 0.0156(5) 0.2901(5) 0.055(3) Uani 1 1 d . . . . .
H3 H 0.0056 -0.0209 0.2732 0.066 Uiso 1 1 calc R U . . .
C4 C 0.0243(9) 0.0712(5) 0.2603(5) 0.053(3) Uani 1 1 d . . . . .
H4 H -0.0243 0.0730 0.2214 0.063 Uiso 1 1 calc R U . . .
C5 C 0.0738(9) 0.1256(5) 0.2846(5) 0.044(3) Uani 1 1 d . . . . .
C6 C -0.0233(9) 0.1999(5) 0.2137(5) 0.040(3) Uani 1 1 d . . . . .
C7 C -0.1361(8) 0.1820(5) 0.2221(5) 0.050(3) Uani 1 1 d . . . . .
H7 H -0.1528 0.1526 0.2552 0.060 Uiso 1 1 calc R U . . .
C8 C -0.2245(9) 0.2068(5) 0.1825(5) 0.058(3) Uani 1 1 d . . . . .
H8 H -0.3021 0.1940 0.1877 0.069 Uiso 1 1 calc R U . . .
C9 C -0.1995(9) 0.2500(5) 0.1356(5) 0.047(3) Uani 1 1 d . . . . .
H9 H -0.2590 0.2665 0.1068 0.056 Uiso 1 1 calc R U . . .
C10 C -0.0867(8) 0.2690(5) 0.1307(5) 0.041(3) Uani 1 1 d . . . . .
H10 H -0.0702 0.3009 0.1001 0.049 Uiso 1 1 calc R U . . .
C11 C 0.3189(9) 0.3088(5) 0.4668(5) 0.052(3) Uani 1 1 d . . . . .
H11 H 0.2928 0.2824 0.5005 0.063 Uiso 1 1 calc R U . . .
C12 C 0.3684(9) 0.3649(5) 0.4847(6) 0.057(3) Uani 1 1 d . . . . .
H12 H 0.3759 0.3770 0.5296 0.068 Uiso 1 1 calc R U . . .
C13 C 0.4067(9) 0.4030(5) 0.4364(6) 0.058(3) Uani 1 1 d . . . . .
H13 H 0.4437 0.4414 0.4478 0.069 Uiso 1 1 calc R U . . .
C14 C 0.3916(8) 0.3858(5) 0.3718(5) 0.047(3) Uani 1 1 d . . . . .
H14 H 0.4136 0.4134 0.3381 0.056 Uiso 1 1 calc R U . . .
C15 C 0.3440(8) 0.3278(5) 0.3555(5) 0.042(3) Uani 1 1 d . . . . .
C16 C 0.3963(8) 0.3214(4) 0.2427(5) 0.038(3) Uani 1 1 d . . . . .
C17 C 0.5118(8) 0.3400(4) 0.2493(5) 0.041(3) Uani 1 1 d . . . . .
H17 H 0.5470 0.3452 0.2921 0.049 Uiso 1 1 calc R U . . .
C18 C 0.5743(9) 0.3506(5) 0.1967(5) 0.045(3) Uani 1 1 d . . . . .
H18 H 0.6525 0.3635 0.2030 0.054 Uiso 1 1 calc R U . . .
C19 C 0.5271(8) 0.3433(5) 0.1334(5) 0.048(3) Uani 1 1 d . . . . .
H19 H 0.5709 0.3503 0.0959 0.057 Uiso 1 1 calc R U . . .
C20 C 0.4121(9) 0.3250(5) 0.1281(5) 0.044(3) Uani 1 1 d . . . . .
H20 H 0.3773 0.3202 0.0851 0.053 Uiso 1 1 calc R U . . .
C21 C 0.4746(9) 0.1580(5) 0.3923(5) 0.050(3) Uani 1 1 d . . . . .
H21 H 0.4647 0.1655 0.4376 0.061 Uiso 1 1 calc R U . . .
C22 C 0.5764(9) 0.1366(5) 0.3754(6) 0.051(3) Uani 1 1 d . . . . .
H22 H 0.6366 0.1293 0.4079 0.061 Uiso 1 1 calc R U . . .
C23 C 0.5933(9) 0.1251(5) 0.3103(5) 0.049(3) Uani 1 1 d . . . . .
H23 H 0.6648 0.1088 0.2971 0.059 Uiso 1 1 calc R U . . .
C24 C 0.5048(9) 0.1377(5) 0.2644(5) 0.045(3) Uani 1 1 d . . . . .
H24 H 0.5158 0.1309 0.2191 0.054 Uiso 1 1 calc R U . . .
C25 C 0.4008(9) 0.1600(5) 0.2839(5) 0.040(3) Uani 1 1 d . . . . .
C26 C 0.2895(8) 0.1526(5) 0.1805(5) 0.044(3) Uani 1 1 d . . . . .
C27 C 0.3098(9) 0.0902(5) 0.1670(5) 0.053(3) Uani 1 1 d . . . . .
H27 H 0.3454 0.0639 0.1997 0.064 Uiso 1 1 calc R U . . .
C28 C 0.2777(10) 0.0668(6) 0.1058(6) 0.068(4) Uani 1 1 d . . . . .
H28 H 0.2942 0.0248 0.0949 0.081 Uiso 1 1 calc R U . . .
C29 C 0.2224(11) 0.1045(6) 0.0615(6) 0.072(4) Uani 1 1 d . . . . .
H29 H 0.1990 0.0887 0.0194 0.086 Uiso 1 1 calc R U . . .
C30 C 0.1998(9) 0.1651(5) 0.0766(5) 0.051(3) Uani 1 1 d . . . . .
H30 H 0.1603 0.1905 0.0445 0.061 Uiso 1 1 calc R U . . .
C31 C -0.0182(9) 0.2159(5) 0.4348(5) 0.049(3) Uani 1 1 d . . . . .
H31 H 0.0120 0.1844 0.4637 0.058 Uiso 1 1 calc R U . . .
C32 C -0.1297(10) 0.2326(6) 0.4389(5) 0.058(3) Uani 1 1 d . . . . .
H32 H -0.1767 0.2134 0.4701 0.069 Uiso 1 1 calc R U . . .
C33 C -0.1743(9) 0.2781(5) 0.3970(6) 0.056(3) Uani 1 1 d . . . . .
H33 H -0.2528 0.2905 0.3995 0.067 Uiso 1 1 calc R U . . .
C34 C -0.1084(9) 0.3050(5) 0.3528(5) 0.045(3) Uani 1 1 d . . . . .
H34 H -0.1391 0.3363 0.3239 0.055 Uiso 1 1 calc R U . . .
C35 C 0.0063(9) 0.2860(5) 0.3503(5) 0.043(3) Uani 1 1 d . . . . .
C36 C 0.0658(8) 0.3619(5) 0.2676(5) 0.039(3) Uani 1 1 d . . . . .
C37 C 0.0174(8) 0.4156(5) 0.2932(5) 0.047(3) Uani 1 1 d . . . . .
H37 H -0.0102 0.4149 0.3364 0.056 Uiso 1 1 calc R U . . .
C38 C 0.0093(9) 0.4686(5) 0.2573(6) 0.059(3) Uani 1 1 d . . . . .
H38 H -0.0267 0.5045 0.2744 0.070 Uiso 1 1 calc R U . . .
C39 C 0.0534(9) 0.4701(5) 0.1958(6) 0.057(3) Uani 1 1 d . . . . .
H39 H 0.0482 0.5071 0.1700 0.068 Uiso 1 1 calc R U . . .
C40 C 0.1055(9) 0.4173(5) 0.1720(6) 0.050(3) Uani 1 1 d . . . . .
H40 H 0.1391 0.4187 0.1304 0.060 Uiso 1 1 calc R U . . .
P1 P 0.7094(3) 0.48343(18) 0.36636(17) 0.0683(10) Uani 1 1 d . . . . .
F1 F 0.6932(6) 0.5033(3) 0.4397(3) 0.093(2) Uani 1 1 d . . . . .
F2 F 0.5754(5) 0.4870(3) 0.3504(4) 0.086(2) Uani 1 1 d . . . . .
F3 F 0.6916(7) 0.4122(4) 0.3874(4) 0.111(3) Uani 1 1 d . . . . .
F4 F 0.8440(6) 0.4788(4) 0.3825(4) 0.101(2) Uani 1 1 d . U . . .
F5 F 0.7246(6) 0.5535(4) 0.3478(4) 0.109(3) Uani 1 1 d . U . . .
F6 F 0.7268(8) 0.4625(5) 0.2948(5) 0.143(3) Uani 1 1 d . U . . .
C41 C 0.5655(15) 0.1035(8) 0.0501(5) 0.150(8) Uani 1 1 d D . . . .
H41A H 0.5075 0.0738 0.0658 0.180 Uiso 0.620(12) 1 calc R U P B 1
H41B H 0.6407 0.0937 0.0731 0.180 Uiso 0.620(12) 1 calc R U P B 1
H41C H 0.5431 0.0746 0.0852 0.180 Uiso 0.380(12) 1 calc R U P B 2
H41D H 0.6506 0.1017 0.0478 0.180 Uiso 0.380(12) 1 calc R U P B 2
Cl3 Cl 0.5264(3) 0.1765(2) 0.0697(2) 0.1128(14) Uani 1 1 d . . . . .
Cl4 Cl 0.5780(11) 0.0932(5) -0.0362(4) 0.138(3) Uani 0.620(12) 1 d D U P B 1
Cl4' Cl 0.5027(17) 0.0796(8) -0.0236(7) 0.138(3) Uani 0.380(12) 1 d D . P B 2
C42 C 0.7822(12) -0.0059(6) 0.4516(6) 0.085(4) Uani 1 1 d . . . . .
H42 H 0.8194 -0.0442 0.4711 0.102 Uiso 1 1 calc R U . . .
Cl5 Cl 0.8714(5) 0.0564(2) 0.4676(3) 0.1511(19) Uani 1 1 d . . . . .
Cl6 Cl 0.6485(4) 0.0064(2) 0.4887(2) 0.1390(18) Uani 1 1 d . . . . .
Cl7 Cl 0.7578(4) -0.0175(2) 0.3678(2) 0.1231(16) 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
Ru1 N4 2.078(12) . ?
Ru1 N10 2.112(12) . ?
Ru1 N1 2.130(12) . ?
Ru1 N7 2.133(13) . ?
Ru1 Ru2 2.270(5) . ?
Ru1 Cl1 2.523(6) . ?
Co1 N12 2.16(2) . ?
Co1 N6 2.17(2) . ?
Co1 N9 2.17(2) . ?
Co1 Cl2 2.187(11) . ?
Co1 N3 2.19(2) . ?
Co1 Ru2 2.614(11) . ?
Ru1' N9 2.105(17) . ?
Ru1' N3 2.119(16) . ?
Ru1' N12 2.140(17) . ?
Ru1' N6 2.144(16) . ?
Ru1' Ru2 2.260(8) . ?
Ru1' Cl2 2.541(8) . ?
Co1' N7 2.11(2) . ?
Co1' N1 2.11(2) . ?
Co1' N4 2.17(2) . ?
Co1' Cl1 2.193(12) . ?
Co1' N10 2.22(2) . ?
Co1' Ru2 2.601(12) . ?
Ru2 N11 2.008(7) . ?
Ru2 N5 2.017(8) . ?
Ru2 N2 2.020(7) . ?
Ru2 N8 2.028(8) . ?
N1 C1 1.356(12) . ?
N1 C5 1.386(12) . ?
N2 C5 1.354(12) . ?
N2 C6 1.379(11) . ?
N3 C6 1.358(12) . ?
N3 C10 1.369(11) . ?
N4 C11 1.362(12) . ?
N4 C15 1.372(12) . ?
N5 C16 1.361(12) . ?
N5 C15 1.375(12) . ?
N6 C20 1.344(11) . ?
N6 C16 1.395(11) . ?
N7 C21 1.362(11) . ?
N7 C25 1.378(12) . ?
N8 C25 1.374(11) . ?
N8 C26 1.391(12) . ?
N9 C30 1.349(12) . ?
N9 C26 1.376(12) . ?
N10 C35 1.354(12) . ?
N10 C31 1.372(12) . ?
N11 C36 1.377(12) . ?
N11 C35 1.423(12) . ?
N12 C36 1.355(12) . ?
N12 C40 1.362(12) . ?
C1 C2 1.366(13) . ?
C2 C3 1.346(13) . ?
C3 C4 1.350(14) . ?
C4 C5 1.380(13) . ?
C6 C7 1.381(13) . ?
C7 C8 1.378(13) . ?
C8 C9 1.372(14) . ?
C9 C10 1.377(13) . ?
C11 C12 1.374(14) . ?
C12 C13 1.368(14) . ?
C13 C14 1.370(13) . ?
C14 C15 1.393(13) . ?
C16 C17 1.396(12) . ?
C17 C18 1.342(13) . ?
C18 C19 1.383(13) . ?
C19 C20 1.387(13) . ?
C21 C22 1.325(13) . ?
C22 C23 1.372(14) . ?
C23 C24 1.380(13) . ?
C24 C25 1.372(13) . ?
C26 C27 1.388(13) . ?
C27 C28 1.377(14) . ?
C28 C29 1.348(15) . ?
C29 C30 1.363(15) . ?
C31 C32 1.347(13) . ?
C32 C33 1.379(14) . ?
C33 C34 1.339(13) . ?
C34 C35 1.393(13) . ?
C36 C37 1.392(13) . ?
C37 C38 1.351(14) . ?
C38 C39 1.377(14) . ?
C39 C40 1.382(14) . ?
P1 F6 1.547(10) . ?
P1 F5 1.559(8) . ?
P1 F2 1.571(6) . ?
P1 F1 1.573(7) . ?
P1 F4 1.580(7) . ?
P1 F3 1.601(8) . ?
C41 Cl3 1.682(15) . ?
C41 Cl4' 1.714(9) . ?
C41 Cl4 1.783(9) . ?
C42 Cl5 1.709(14) . ?
C42 Cl7 1.732(12) . ?
C42 Cl6 1.776(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
N4 Ru1 N10 94.6(5) . . ?
N4 Ru1 N1 173.8(6) . . ?
N10 Ru1 N1 89.5(5) . . ?
N4 Ru1 N7 88.4(5) . . ?
N10 Ru1 N7 172.5(5) . . ?
N1 Ru1 N7 87.0(5) . . ?
N4 Ru1 Ru2 88.3(3) . . ?
N10 Ru1 Ru2 86.1(3) . . ?
N1 Ru1 Ru2 87.4(4) . . ?
N7 Ru1 Ru2 87.1(4) . . ?
N4 Ru1 Cl1 94.0(4) . . ?
N10 Ru1 Cl1 93.5(4) . . ?
N1 Ru1 Cl1 90.3(3) . . ?
N7 Ru1 Cl1 93.1(3) . . ?
Ru2 Ru1 Cl1 177.7(5) . . ?
N12 Co1 N6 88.5(8) . . ?
N12 Co1 N9 157.2(6) . . ?
N6 Co1 N9 90.3(8) . . ?
N12 Co1 Cl2 101.7(7) . . ?
N6 Co1 Cl2 103.4(7) . . ?
N9 Co1 Cl2 100.8(7) . . ?
N12 Co1 N3 84.9(8) . . ?
N6 Co1 N3 155.4(6) . . ?
N9 Co1 N3 86.8(8) . . ?
Cl2 Co1 N3 101.2(7) . . ?
N12 Co1 Ru2 78.3(5) . . ?
N6 Co1 Ru2 77.7(5) . . ?
N9 Co1 Ru2 79.2(5) . . ?
Cl2 Co1 Ru2 178.9(10) . . ?
N3 Co1 Ru2 77.7(5) . . ?
N9 Ru1' N3 90.3(6) . . ?
N9 Ru1' N12 175.6(6) . . ?
N3 Ru1' N12 87.1(6) . . ?
N9 Ru1' N6 92.6(6) . . ?
N3 Ru1' N6 173.4(6) . . ?
N12 Ru1' N6 89.6(6) . . ?
N9 Ru1' Ru2 89.2(5) . . ?
N3 Ru1' Ru2 87.6(5) . . ?
N12 Ru1' Ru2 87.2(5) . . ?
N6 Ru1' Ru2 86.6(5) . . ?
N9 Ru1' Cl2 92.0(5) . . ?
N3 Ru1' Cl2 92.6(5) . . ?
N12 Ru1' Cl2 91.7(5) . . ?
N6 Ru1' Cl2 93.2(5) . . ?
Ru2 Ru1' Cl2 178.8(7) . . ?
N7 Co1' N1 88.0(8) . . ?
N7 Co1' N4 86.6(8) . . ?
N1 Co1' N4 157.9(7) . . ?
N7 Co1' Cl1 103.9(7) . . ?
N1 Co1' Cl1 100.5(7) . . ?
N4 Co1' Cl1 101.6(7) . . ?
N7 Co1' N10 155.8(7) . . ?
N1 Co1' N10 87.1(7) . . ?
N4 Co1' N10 89.1(8) . . ?
Cl1 Co1' N10 100.3(8) . . ?
N7 Co1' Ru2 79.5(6) . . ?
N1 Co1' Ru2 79.6(5) . . ?
N4 Co1' Ru2 78.4(5) . . ?
Cl1 Co1' Ru2 176.6(10) . . ?
N10 Co1' Ru2 76.3(4) . . ?
N11 Ru2 N5 91.3(3) . . ?
N11 Ru2 N2 88.9(3) . . ?
N5 Ru2 N2 179.0(3) . . ?
N11 Ru2 N8 177.6(3) . . ?
N5 Ru2 N8 90.7(3) . . ?
N2 Ru2 N8 89.1(3) . . ?
N11 Ru2 Ru1' 90.1(4) . . ?
N5 Ru2 Ru1' 92.0(4) . . ?
N2 Ru2 Ru1' 89.0(4) . . ?
N8 Ru2 Ru1' 88.5(4) . . ?
N11 Ru2 Ru1 91.2(3) . . ?
N5 Ru2 Ru1 89.7(3) . . ?
N2 Ru2 Ru1 89.3(3) . . ?
N8 Ru2 Ru1 90.2(3) . . ?
N11 Ru2 Co1' 92.9(5) . . ?
N5 Ru2 Co1' 90.3(5) . . ?
N2 Ru2 Co1' 88.7(5) . . ?
N8 Ru2 Co1' 88.4(5) . . ?
Ru1' Ru2 Co1' 176.1(6) . . ?
N11 Ru2 Co1 89.8(5) . . ?
N5 Ru2 Co1 91.2(5) . . ?
N2 Ru2 Co1 89.8(5) . . ?
N8 Ru2 Co1 88.8(5) . . ?
Ru1 Ru2 Co1 178.7(5) . . ?
C1 N1 C5 119.2(9) . . ?
C1 N1 Co1' 115.0(8) . . ?
C5 N1 Co1' 125.8(7) . . ?
C1 N1 Ru1 123.9(7) . . ?
C5 N1 Ru1 116.9(7) . . ?
C5 N2 C6 122.1(8) . . ?
C5 N2 Ru2 119.6(6) . . ?
C6 N2 Ru2 118.3(6) . . ?
C6 N3 C10 118.1(8) . . ?
C6 N3 Ru1' 118.6(7) . . ?
C10 N3 Ru1' 122.8(7) . . ?
C6 N3 Co1 127.5(7) . . ?
C10 N3 Co1 114.2(7) . . ?
C11 N4 C15 117.3(8) . . ?
C11 N4 Ru1 122.7(7) . . ?
C15 N4 Ru1 119.8(6) . . ?
C11 N4 Co1' 115.0(8) . . ?
C15 N4 Co1' 127.7(7) . . ?
C16 N5 C15 123.1(8) . . ?
C16 N5 Ru2 118.3(6) . . ?
C15 N5 Ru2 118.6(7) . . ?
C20 N6 C16 118.3(8) . . ?
C20 N6 Ru1' 122.6(7) . . ?
C16 N6 Ru1' 118.9(7) . . ?
C20 N6 Co1 114.1(7) . . ?
C16 N6 Co1 127.6(7) . . ?
C21 N7 C25 116.3(8) . . ?
C21 N7 Co1' 116.9(8) . . ?
C25 N7 Co1' 126.7(7) . . ?
C21 N7 Ru1 124.7(7) . . ?
C25 N7 Ru1 119.0(6) . . ?
C25 N8 C26 122.0(8) . . ?
C25 N8 Ru2 119.6(6) . . ?
C26 N8 Ru2 118.0(6) . . ?
C30 N9 C26 117.2(9) . . ?
C30 N9 Ru1' 124.1(8) . . ?
C26 N9 Ru1' 117.8(7) . . ?
C30 N9 Co1 116.0(8) . . ?
C26 N9 Co1 126.6(7) . . ?
C35 N10 C31 116.0(8) . . ?
C35 N10 Ru1 121.2(7) . . ?
C31 N10 Ru1 122.2(7) . . ?
C35 N10 Co1' 129.6(8) . . ?
C31 N10 Co1' 114.1(7) . . ?
C36 N11 C35 123.2(8) . . ?
C36 N11 Ru2 120.2(7) . . ?
C35 N11 Ru2 116.1(6) . . ?
C36 N12 C40 119.2(9) . . ?
C36 N12 Ru1' 118.4(7) . . ?
C40 N12 Ru1' 122.4(8) . . ?
C36 N12 Co1 127.3(8) . . ?
C40 N12 Co1 113.2(8) . . ?
N1 C1 C2 121.5(10) . . ?
C3 C2 C1 119.9(11) . . ?
C2 C3 C4 119.5(11) . . ?
C3 C4 C5 122.0(10) . . ?
N2 C5 C4 126.0(10) . . ?
N2 C5 N1 115.7(8) . . ?
C4 C5 N1 117.9(10) . . ?
N3 C6 N2 114.4(8) . . ?
N3 C6 C7 121.0(9) . . ?
N2 C6 C7 124.0(9) . . ?
C8 C7 C6 120.1(10) . . ?
C9 C8 C7 119.4(10) . . ?
C8 C9 C10 119.0(10) . . ?
N3 C10 C9 122.2(9) . . ?
N4 C11 C12 123.4(10) . . ?
C13 C12 C11 118.6(11) . . ?
C12 C13 C14 119.9(11) . . ?
C13 C14 C15 120.0(10) . . ?
N4 C15 N5 114.5(8) . . ?
N4 C15 C14 120.7(9) . . ?
N5 C15 C14 124.8(10) . . ?
N5 C16 N6 115.3(8) . . ?
N5 C16 C17 126.3(9) . . ?
N6 C16 C17 118.2(9) . . ?
C18 C17 C16 121.6(10) . . ?
C17 C18 C19 121.4(10) . . ?
C18 C19 C20 116.0(10) . . ?
N6 C20 C19 124.5(9) . . ?
C22 C21 N7 125.0(11) . . ?
C21 C22 C23 118.9(10) . . ?
C22 C23 C24 118.8(10) . . ?
C25 C24 C23 120.5(10) . . ?
C24 C25 N8 124.6(10) . . ?
C24 C25 N7 120.5(9) . . ?
N8 C25 N7 114.5(9) . . ?
N9 C26 C27 121.3(9) . . ?
N9 C26 N8 114.4(9) . . ?
C27 C26 N8 123.9(10) . . ?
C28 C27 C26 119.2(10) . . ?
C29 C28 C27 119.1(11) . . ?
C28 C29 C30 120.7(11) . . ?
N9 C30 C29 122.5(10) . . ?
C32 C31 N10 123.3(10) . . ?
C31 C32 C33 118.7(11) . . ?
C34 C33 C32 120.7(10) . . ?
C33 C34 C35 118.4(10) . . ?
N10 C35 C34 122.8(10) . . ?
N10 C35 N11 113.7(9) . . ?
C34 C35 N11 123.2(9) . . ?
N12 C36 N11 114.9(9) . . ?
N12 C36 C37 120.1(10) . . ?
N11 C36 C37 124.9(10) . . ?
C38 C37 C36 120.6(11) . . ?
C37 C38 C39 119.6(11) . . ?
C38 C39 C40 119.2(11) . . ?
N12 C40 C39 121.3(11) . . ?
F6 P1 F5 91.7(6) . . ?
F6 P1 F2 89.6(5) . . ?
F5 P1 F2 91.4(4) . . ?
F6 P1 F1 178.7(6) . . ?
F5 P1 F1 89.4(5) . . ?
F2 P1 F1 91.1(4) . . ?
F6 P1 F4 90.2(5) . . ?
F5 P1 F4 89.4(5) . . ?
F2 P1 F4 179.2(5) . . ?
F1 P1 F4 89.0(4) . . ?
F6 P1 F3 90.0(5) . . ?
F5 P1 F3 178.2(6) . . ?
F2 P1 F3 87.8(4) . . ?
F1 P1 F3 88.9(4) . . ?
F4 P1 F3 91.3(4) . . ?
Cl3 C41 Cl4' 112.2(11) . . ?
Cl3 C41 Cl4 112.6(9) . . ?
Cl5 C42 Cl7 111.6(8) . . ?
Cl5 C42 Cl6 109.5(8) . . ?
Cl7 C42 Cl6 109.6(8) . . ?

_refine_diff_density_max         0.929
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.118

####################################################################### 
# 
# 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_ic18521
_database_code_depnum_ccdc_archive 'CCDC 1582139'
_audit_update_record             
;
2017-10-26 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H38 Cl8 F6 N12 P Pd Ru2'
_chemical_formula_weight         1459.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

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

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

_cell_length_a                   12.3353(5)
_cell_length_b                   10.3177(4)
_cell_length_c                   20.5839(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.4271(10)
_cell_angle_gamma                90
_cell_volume                     2617.40(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9883
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      27.49

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_F_000             1438
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.142
_exptl_absorpt_coefficient_mu    1.416
_shelx_estimated_absorpt_T_min   0.743
_shelx_estimated_absorpt_T_max   0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6755
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20401
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.575
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6006
_reflns_number_gt                5347
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0123P)²+3.9348P] 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         6006
_refine_ls_number_parameters     336
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0592
_refine_ls_wR_factor_gt          0.0569
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_restrained_S_all      1.137
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.57052(2) 0.53298(2) 0.78767(2) 0.00940(5) Uani 0.5 1 d . . P A 2
Ru1 Ru 0.57052(2) 0.53298(2) 0.78767(2) 0.00940(5) Uani 0.5 1 d . . P A 1
Ru2 Ru 0.7400(3) 0.53384(3) 0.7525(3) 0.0087(4) Uani 0.5 1 d . . P . .
Cl1 Cl 0.36758(5) 0.52516(7) 0.82854(3) 0.02267(14) Uani 1 1 d . . . . .
N1 N 0.52603(16) 0.45111(19) 0.69756(10) 0.0127(4) Uani 1 1 d . . . . .
N2 N 0.70670(16) 0.39571(19) 0.68446(10) 0.0135(4) Uani 1 1 d . . . . .
N3 N 0.88986(16) 0.35177(19) 0.67196(10) 0.0129(4) Uani 1 1 d . . . . .
N4 N 0.55389(16) 0.71359(19) 0.74423(10) 0.0139(4) Uani 1 1 d . . . . .
N5 N 0.70721(16) 0.67360(19) 0.68499(10) 0.0129(4) Uani 1 1 d . . . . .
N6 N 0.86323(16) 0.62501(19) 0.62956(10) 0.0129(4) Uani 1 1 d . . . . .
C1 C 0.42342(19) 0.4694(2) 0.67282(12) 0.0164(5) Uani 1 1 d . . . . .
H1 H 0.3718 0.5084 0.6997 0.020 Uiso 1 1 calc R U . . .
C2 C 0.3910(2) 0.4342(3) 0.61083(13) 0.0205(6) Uani 1 1 d . . . . .
H2 H 0.3183 0.4474 0.5952 0.025 Uiso 1 1 calc R U . . .
C3 C 0.4669(2) 0.3787(3) 0.57147(13) 0.0228(6) Uani 1 1 d . . . . .
H3 H 0.4466 0.3532 0.5283 0.027 Uiso 1 1 calc R U . . .
C4 C 0.5715(2) 0.3608(3) 0.59514(13) 0.0197(5) Uani 1 1 d . . . . .
H4 H 0.6237 0.3232 0.5682 0.024 Uiso 1 1 calc R U . . .
C5 C 0.60165(19) 0.3977(2) 0.65902(12) 0.0135(5) Uani 1 1 d . . . . .
C6 C 0.78481(19) 0.3113(2) 0.66408(11) 0.0132(5) Uani 1 1 d . . . . .
C7 C 0.7617(2) 0.1864(2) 0.64013(13) 0.0194(5) Uani 1 1 d . . . . .
H7 H 0.6886 0.1574 0.6359 0.023 Uiso 1 1 calc R U . . .
C8 C 0.8444(2) 0.1062(3) 0.62290(14) 0.0246(6) Uani 1 1 d . . . . .
H8 H 0.8290 0.0223 0.6059 0.030 Uiso 1 1 calc R U . . .
C9 C 0.9511(2) 0.1491(3) 0.63052(14) 0.0240(6) Uani 1 1 d . . . . .
H9 H 1.0094 0.0949 0.6189 0.029 Uiso 1 1 calc R U . . .
C10 C 0.9705(2) 0.2705(3) 0.65504(12) 0.0181(5) Uani 1 1 d . . . . .
H10 H 1.0435 0.2991 0.6605 0.022 Uiso 1 1 calc R U . . .
C11 C 0.4741(2) 0.7921(3) 0.76390(13) 0.0199(5) Uani 1 1 d . . . . .
H11 H 0.4251 0.7596 0.7943 0.024 Uiso 1 1 calc R U . . .
C12 C 0.4606(2) 0.9165(3) 0.74189(14) 0.0268(6) Uani 1 1 d . . . . .
H12 H 0.4026 0.9687 0.7559 0.032 Uiso 1 1 calc R U . . .
C13 C 0.5338(2) 0.9643(3) 0.69869(14) 0.0283(6) Uani 1 1 d . . . . .
H13 H 0.5269 1.0505 0.6828 0.034 Uiso 1 1 calc R U . . .
C14 C 0.6166(2) 0.8862(3) 0.67884(13) 0.0208(6) Uani 1 1 d . . . . .
H14 H 0.6681 0.9195 0.6501 0.025 Uiso 1 1 calc R U . . .
C15 C 0.62541(19) 0.7579(2) 0.70072(11) 0.0141(5) Uani 1 1 d . . . . .
C16 C 0.76352(19) 0.6823(2) 0.62850(12) 0.0136(5) Uani 1 1 d . . . . .
C17 C 0.7209(2) 0.7383(2) 0.57076(12) 0.0179(5) Uani 1 1 d . . . . .
H17 H 0.6501 0.7747 0.5694 0.022 Uiso 1 1 calc R U . . .
C18 C 0.7814(2) 0.7407(3) 0.51613(13) 0.0211(6) Uani 1 1 d . . . . .
H18 H 0.7535 0.7808 0.4774 0.025 Uiso 1 1 calc R U . . .
C19 C 0.8837(2) 0.6839(3) 0.51817(13) 0.0236(6) Uani 1 1 d . . . . .
H19 H 0.9269 0.6849 0.4811 0.028 Uiso 1 1 calc R U . . .
C20 C 0.9208(2) 0.6264(3) 0.57485(12) 0.0191(5) Uani 1 1 d . . . . .
H20 H 0.9899 0.5856 0.5759 0.023 Uiso 1 1 calc R U . . .
P1 P 0.5000 0.0000 0.5000 0.0184(2) Uani 1 2 d S . P . .
F1 F 0.51653(13) 0.13602(15) 0.46373(8) 0.0285(4) Uani 1 1 d . . . . .
F2 F 0.60747(14) 0.02680(17) 0.54425(9) 0.0351(4) Uani 1 1 d . . . . .
F3 F 0.42904(16) 0.07052(17) 0.55221(9) 0.0393(5) Uani 1 1 d . . . . .
C21 C 0.7718(3) 0.2331(4) 0.43893(18) 0.0460(9) Uani 1 1 d . . . . .
H21A H 0.7646 0.2702 0.3946 0.055 Uiso 1 1 calc R U . . .
H21B H 0.6999 0.1997 0.4504 0.055 Uiso 1 1 calc R U . . .
Cl2 Cl 0.86561(11) 0.10452(11) 0.43952(7) 0.0758(4) Uani 1 1 d . . . . .
Cl3 Cl 0.81265(7) 0.35526(8) 0.49411(4) 0.03590(18) Uani 1 1 d . . . . .
C22 C 0.2500 0.2429(5) 0.7500 0.074(2) Uani 1 2 d S T P . .
H22A H 0.3147 0.2996 0.7536 0.089 Uiso 0.5 1 calc R U P . .
H22B H 0.1853 0.2996 0.7464 0.089 Uiso 0.5 1 calc R U P . .
Cl4 Cl 0.25584(7) 0.15178(9) 0.67929(5) 0.0449(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N4 2.073(2) . ?
Pd1 N6 2.087(2) 2_656 ?
Pd1 N1 2.090(2) . ?
Pd1 N3 2.095(2) 2_656 ?
Pd1 Ru2 2.241(3) . ?
Pd1 Ru2 2.512(3) 2_656 ?
Pd1 Cl1 2.6757(7) . ?
Ru1 N4 2.073(2) . ?
Ru1 N6 2.087(2) 2_656 ?
Ru1 N1 2.090(2) . ?
Ru1 N3 2.095(2) 2_656 ?
Ru1 Ru2 2.241(3) . ?
Ru1 Ru2 2.512(3) 2_656 ?
Ru1 Cl1 2.6757(7) . ?
Ru2 Ru2 0.272(7) 2_656 ?
Ru2 N2 2.019(5) 2_656 ?
Ru2 N5 2.022(5) 2_656 ?
Ru2 N2 2.028(5) . ?
Ru2 N5 2.031(5) . ?
Ru2 Pd1 2.512(3) 2_656 ?
Ru2 Ru1 2.512(3) 2_656 ?
N1 C1 1.357(3) . ?
N1 C5 1.366(3) . ?
N2 C5 1.377(3) . ?
N2 C6 1.377(3) . ?
N2 Ru2 2.019(5) 2_656 ?
N3 C10 1.358(3) . ?
N3 C6 1.365(3) . ?
N3 Ru1 2.095(2) 2_656 ?
N3 Pd1 2.095(2) 2_656 ?
N4 C11 1.350(3) . ?
N4 C15 1.363(3) . ?
N5 C15 1.381(3) . ?
N5 C16 1.383(3) . ?
N5 Ru2 2.022(5) 2_656 ?
N6 C20 1.357(3) . ?
N6 C16 1.364(3) . ?
N6 Ru1 2.087(2) 2_656 ?
N6 Pd1 2.087(2) 2_656 ?
C1 C2 1.370(4) . ?
C2 C3 1.388(4) . ?
C3 C4 1.372(4) . ?
C4 C5 1.404(3) . ?
C6 C7 1.405(3) . ?
C7 C8 1.372(4) . ?
C8 C9 1.390(4) . ?
C9 C10 1.368(4) . ?
C11 C12 1.369(4) . ?
C12 C13 1.384(4) . ?
C13 C14 1.377(4) . ?
C14 C15 1.401(3) . ?
C16 C17 1.403(3) . ?
C17 C18 1.375(4) . ?
C18 C19 1.391(4) . ?
C19 C20 1.370(4) . ?
P1 F3 1.5906(17) . ?
P1 F3 1.5906(17) 3_656 ?
P1 F2 1.6003(16) . ?
P1 F2 1.6004(16) 3_656 ?
P1 F1 1.6067(15) . ?
P1 F1 1.6067(15) 3_656 ?
C21 Cl3 1.756(4) . ?
C21 Cl2 1.760(4) . ?
C22 Cl4 1.737(3) 2_556 ?
C22 Cl4 1.737(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Pd1 N6 88.35(8) . 2_656 ?
N4 Pd1 N1 87.89(8) . . ?
N6 Pd1 N1 170.92(8) 2_656 . ?
N4 Pd1 N3 171.96(8) . 2_656 ?
N6 Pd1 N3 90.31(8) 2_656 2_656 ?
N1 Pd1 N3 92.26(8) . 2_656 ?
N4 Pd1 Ru2 86.20(9) . . ?
N6 Pd1 Ru2 85.62(17) 2_656 . ?
N1 Pd1 Ru2 85.89(17) . . ?
N3 Pd1 Ru2 85.79(9) 2_656 . ?
N4 Pd1 Ru2 86.07(9) . 2_656 ?
N6 Pd1 Ru2 85.95(15) 2_656 2_656 ?
N1 Pd1 Ru2 85.55(15) . 2_656 ?
N3 Pd1 Ru2 85.93(9) 2_656 2_656 ?
Ru2 Pd1 Ru2 0.4(3) . 2_656 ?
N4 Pd1 Cl1 94.93(6) . . ?
N6 Pd1 Cl1 95.52(6) 2_656 . ?
N1 Pd1 Cl1 93.03(5) . . ?
N3 Pd1 Cl1 93.10(6) 2_656 . ?
Ru2 Pd1 Cl1 178.41(6) . . ?
Ru2 Pd1 Cl1 178.24(8) 2_656 . ?
N4 Ru1 N6 88.35(8) . 2_656 ?
N4 Ru1 N1 87.89(8) . . ?
N6 Ru1 N1 170.92(8) 2_656 . ?
N4 Ru1 N3 171.96(8) . 2_656 ?
N6 Ru1 N3 90.31(8) 2_656 2_656 ?
N1 Ru1 N3 92.26(8) . 2_656 ?
N4 Ru1 Ru2 86.20(9) . . ?
N6 Ru1 Ru2 85.62(17) 2_656 . ?
N1 Ru1 Ru2 85.89(17) . . ?
N3 Ru1 Ru2 85.79(9) 2_656 . ?
N4 Ru1 Ru2 86.07(9) . 2_656 ?
N6 Ru1 Ru2 85.95(15) 2_656 2_656 ?
N1 Ru1 Ru2 85.55(15) . 2_656 ?
N3 Ru1 Ru2 85.93(9) 2_656 2_656 ?
Ru2 Ru1 Ru2 0.4(3) . 2_656 ?
N4 Ru1 Cl1 94.93(6) . . ?
N6 Ru1 Cl1 95.52(6) 2_656 . ?
N1 Ru1 Cl1 93.03(5) . . ?
N3 Ru1 Cl1 93.10(6) 2_656 . ?
Ru2 Ru1 Cl1 178.41(6) . . ?
Ru2 Ru1 Cl1 178.24(8) 2_656 . ?
Ru2 Ru2 N2 88(2) 2_656 2_656 ?
Ru2 Ru2 N5 88(2) 2_656 2_656 ?
N2 Ru2 N5 90.4(3) 2_656 2_656 ?
Ru2 Ru2 N2 84(2) 2_656 . ?
N2 Ru2 N2 89.93(12) 2_656 . ?
N5 Ru2 N2 172.3(2) 2_656 . ?
Ru2 Ru2 N5 84(2) 2_656 . ?
N2 Ru2 N5 172.3(2) 2_656 . ?
N5 Ru2 N5 88.77(12) 2_656 . ?
N2 Ru2 N5 89.9(3) . . ?
Ru2 Ru2 Ru1 177(3) 2_656 . ?
N2 Ru2 Ru1 94.16(17) 2_656 . ?
N5 Ru2 Ru1 94.41(17) 2_656 . ?
N2 Ru2 Ru1 93.21(17) . . ?
N5 Ru2 Ru1 93.58(17) . . ?
Ru2 Ru2 Pd1 177(3) 2_656 . ?
N2 Ru2 Pd1 94.16(17) 2_656 . ?
N5 Ru2 Pd1 94.41(17) 2_656 . ?
N2 Ru2 Pd1 93.21(17) . . ?
N5 Ru2 Pd1 93.58(17) . . ?
Ru2 Ru2 Pd1 3(3) 2_656 2_656 ?
N2 Ru2 Pd1 85.79(15) 2_656 2_656 ?
N5 Ru2 Pd1 86.14(15) 2_656 2_656 ?
N2 Ru2 Pd1 86.23(15) . 2_656 ?
N5 Ru2 Pd1 86.47(15) . 2_656 ?
Pd1 Ru2 Pd1 179.4(2) . 2_656 ?
Ru2 Ru2 Ru1 3(3) 2_656 2_656 ?
N2 Ru2 Ru1 85.79(15) 2_656 2_656 ?
N5 Ru2 Ru1 86.14(15) 2_656 2_656 ?
N2 Ru2 Ru1 86.23(15) . 2_656 ?
N5 Ru2 Ru1 86.47(15) . 2_656 ?
Ru1 Ru2 Ru1 179.4(2) . 2_656 ?
C1 N1 C5 119.2(2) . . ?
C1 N1 Ru1 118.83(16) . . ?
C5 N1 Ru1 121.22(16) . . ?
C1 N1 Pd1 118.83(16) . . ?
C5 N1 Pd1 121.22(16) . . ?
C5 N2 C6 123.6(2) . . ?
C5 N2 Ru2 120.65(19) . 2_656 ?
C6 N2 Ru2 115.40(19) . 2_656 ?
C5 N2 Ru2 114.32(19) . . ?
C6 N2 Ru2 122.1(2) . . ?
Ru2 N2 Ru2 7.7(2) 2_656 . ?
C10 N3 C6 118.9(2) . . ?
C10 N3 Ru1 119.47(16) . 2_656 ?
C6 N3 Ru1 121.63(16) . 2_656 ?
C10 N3 Pd1 119.47(16) . 2_656 ?
C6 N3 Pd1 121.63(16) . 2_656 ?
C11 N4 C15 119.8(2) . . ?
C11 N4 Ru1 118.03(17) . . ?
C15 N4 Ru1 122.01(16) . . ?
C11 N4 Pd1 118.03(17) . . ?
C15 N4 Pd1 122.01(16) . . ?
C15 N5 C16 123.7(2) . . ?
C15 N5 Ru2 121.3(2) . 2_656 ?
C16 N5 Ru2 114.96(19) . 2_656 ?
C15 N5 Ru2 114.40(19) . . ?
C16 N5 Ru2 121.95(19) . . ?
Ru2 N5 Ru2 7.7(2) 2_656 . ?
C20 N6 C16 119.1(2) . . ?
C20 N6 Ru1 118.80(16) . 2_656 ?
C16 N6 Ru1 122.14(16) . 2_656 ?
C20 N6 Pd1 118.80(16) . 2_656 ?
C16 N6 Pd1 122.14(16) . 2_656 ?
N1 C1 C2 122.9(2) . . ?
C1 C2 C3 118.4(2) . . ?
C4 C3 C2 119.7(2) . . ?
C3 C4 C5 120.2(2) . . ?
N1 C5 N2 116.1(2) . . ?
N1 C5 C4 119.6(2) . . ?
N2 C5 C4 124.0(2) . . ?
N3 C6 N2 116.3(2) . . ?
N3 C6 C7 120.0(2) . . ?
N2 C6 C7 123.5(2) . . ?
C8 C7 C6 120.1(2) . . ?
C7 C8 C9 119.4(2) . . ?
C10 C9 C8 118.9(2) . . ?
N3 C10 C9 122.8(2) . . ?
N4 C11 C12 122.9(2) . . ?
C11 C12 C13 118.3(3) . . ?
C14 C13 C12 119.6(3) . . ?
C13 C14 C15 120.4(2) . . ?
N4 C15 N5 116.3(2) . . ?
N4 C15 C14 119.0(2) . . ?
N5 C15 C14 124.5(2) . . ?
N6 C16 N5 116.3(2) . . ?
N6 C16 C17 119.8(2) . . ?
N5 C16 C17 123.8(2) . . ?
C18 C17 C16 120.2(2) . . ?
C17 C18 C19 119.3(2) . . ?
C20 C19 C18 118.6(2) . . ?
N6 C20 C19 122.9(2) . . ?
F3 P1 F3 180.0 . 3_656 ?
F3 P1 F2 90.16(10) . . ?
F3 P1 F2 89.84(10) 3_656 . ?
F3 P1 F2 89.85(10) . 3_656 ?
F3 P1 F2 90.16(10) 3_656 3_656 ?
F2 P1 F2 180.00(12) . 3_656 ?
F3 P1 F1 89.92(9) . . ?
F3 P1 F1 90.08(9) 3_656 . ?
F2 P1 F1 89.72(8) . . ?
F2 P1 F1 90.28(8) 3_656 . ?
F3 P1 F1 90.08(9) . 3_656 ?
F3 P1 F1 89.92(9) 3_656 3_656 ?
F2 P1 F1 90.28(8) . 3_656 ?
F2 P1 F1 89.72(8) 3_656 3_656 ?
F1 P1 F1 180.0 . 3_656 ?
Cl3 C21 Cl2 111.5(2) . . ?
Cl4 C22 Cl4 114.4(3) 2_556 . ?

_refine_diff_density_max         0.523
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.079

####################################################################### 
# 
# 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_ic15396
_database_code_depnum_ccdc_archive 'CCDC 1582133'
_audit_update_record             
;
2017-10-26 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H32 Cl N12 Ru2'
_chemical_formula_weight         918.36

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'
Cl Cl 0.1484 0.1585 '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'

_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                   9.7288(4)
_cell_length_b                   18.8437(7)
_cell_length_c                   20.4662(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.8469(12)
_cell_angle_gamma                90
_cell_volume                     3696.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    21772
_cell_measurement_theta_min      1.48
_cell_measurement_theta_max      27.50

_exptl_crystal_description       rod
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_F_000             1844
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.938
_shelx_estimated_absorpt_T_min   0.651
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21765
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.479
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8396
_reflns_number_gt                5493
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'NONIUS COLLECT'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0597P)²+4.8632P] 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         8396
_refine_ls_number_parameters     496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1294
_refine_ls_wR_factor_gt          0.1130
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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
Ru1 Ru 0.47833(4) 0.23271(2) 0.20690(2) 0.02564(11) Uani 1 1 d . . . . .
Ru2 Ru 0.40165(3) 0.23543(2) 0.09456(2) 0.02311(11) Uani 1 1 d . . . . .
Cl1 Cl 0.56321(13) 0.23422(7) 0.33109(6) 0.0374(3) Uani 1 1 d . . . . .
N1 N 0.6696(4) 0.1877(2) 0.18929(18) 0.0299(9) Uani 1 1 d . . . . .
N2 N 0.5580(3) 0.16749(19) 0.08306(18) 0.0256(8) Uani 1 1 d . . . . .
N3 N 0.4195(4) 0.1806(2) -0.01437(19) 0.0300(9) Uani 1 1 d . . . . .
N4 N 0.2845(4) 0.27683(19) 0.21813(19) 0.0285(9) Uani 1 1 d . . . . .
N5 N 0.2516(4) 0.30741(19) 0.10692(18) 0.0271(8) Uani 1 1 d . . . . .
N6 N 0.2054(5) 0.4285(2) 0.0846(2) 0.0461(11) Uani 1 1 d . . . . .
N7 N 0.5508(4) 0.3370(2) 0.19932(18) 0.0293(9) Uani 1 1 d . . . . .
N8 N 0.5357(4) 0.31826(19) 0.08629(18) 0.0278(8) Uani 1 1 d . . . . .
N9 N 0.7513(4) 0.3262(2) 0.0501(2) 0.0430(11) Uani 1 1 d . . . . .
N10 N 0.3961(4) 0.12998(19) 0.20961(18) 0.0283(8) Uani 1 1 d . . . . .
N11 N 0.2744(4) 0.14941(18) 0.10456(17) 0.0235(8) Uani 1 1 d . . . . .
N12 N 0.1967(4) 0.0666(2) 0.01816(19) 0.0340(9) Uani 1 1 d . . . . .
C1 C 0.7838(5) 0.1846(3) 0.2367(2) 0.0361(11) Uani 1 1 d . . . . .
H1 H 0.7778 0.2019 0.2797 0.043 Uiso 1 1 calc R U . . .
C2 C 0.9100(5) 0.1570(3) 0.2255(3) 0.0426(13) Uani 1 1 d . . . . .
H2 H 0.9877 0.1539 0.2605 0.051 Uiso 1 1 calc R U . . .
C3 C 0.9201(5) 0.1343(3) 0.1623(3) 0.0406(12) Uani 1 1 d . . . . .
H3 H 1.0065 0.1169 0.1532 0.049 Uiso 1 1 calc R U . . .
C4 C 0.8064(5) 0.1369(3) 0.1131(2) 0.0349(11) Uani 1 1 d . . . . .
H4 H 0.8131 0.1217 0.0695 0.042 Uiso 1 1 calc R U . . .
C5 C 0.6783(4) 0.1624(2) 0.1279(2) 0.0293(10) Uani 1 1 d . . . . .
C6 C 0.5275(4) 0.1426(2) 0.0186(2) 0.0275(10) Uani 1 1 d . . . . .
C7 C 0.5821(5) 0.0844(3) -0.0106(2) 0.0333(11) Uani 1 1 d . . . . .
H7 H 0.6579 0.0580 0.0130 0.040 Uiso 1 1 calc R U . . .
C8 C 0.5236(5) 0.0663(3) -0.0746(3) 0.0449(13) Uani 1 1 d . . . . .
H8 H 0.5587 0.0266 -0.0952 0.054 Uiso 1 1 calc R U . . .
C9 C 0.4146(5) 0.1052(3) -0.1088(2) 0.0431(13) Uani 1 1 d . . . . .
H9 H 0.3746 0.0938 -0.1532 0.052 Uiso 1 1 calc R U . . .
C10 C 0.3651(5) 0.1621(3) -0.0756(2) 0.0374(12) Uani 1 1 d . . . . .
H10 H 0.2886 0.1888 -0.0982 0.045 Uiso 1 1 calc R U . . .
C11 C 0.2389(5) 0.2744(2) 0.2776(2) 0.0346(11) Uani 1 1 d . . . . .
H11 H 0.2953 0.2513 0.3139 0.042 Uiso 1 1 calc R U . . .
C12 C 0.1156(6) 0.3038(3) 0.2871(3) 0.0446(13) Uani 1 1 d . . . . .
H12 H 0.0884 0.3024 0.3295 0.053 Uiso 1 1 calc R U . . .
C13 C 0.0310(5) 0.3357(3) 0.2341(3) 0.0423(13) Uani 1 1 d . . . . .
H13 H -0.0562 0.3554 0.2396 0.051 Uiso 1 1 calc R U . . .
C14 C 0.0732(5) 0.3387(2) 0.1734(2) 0.0349(11) Uani 1 1 d . . . . .
H14 H 0.0157 0.3604 0.1366 0.042 Uiso 1 1 calc R U . . .
C15 C 0.2043(4) 0.3090(2) 0.1666(2) 0.0285(10) Uani 1 1 d . . . . .
C16 C 0.2163(4) 0.3619(2) 0.0610(2) 0.0296(10) Uani 1 1 d . . . . .
C17 C 0.2028(5) 0.3472(3) -0.0054(2) 0.0320(11) Uani 1 1 d . . . . .
H17 H 0.2107 0.2999 -0.0204 0.038 Uiso 1 1 calc R U . . .
C18 C 0.1775(5) 0.4024(3) -0.0499(3) 0.0456(14) Uani 1 1 d . . . . .
H18 H 0.1689 0.3931 -0.0960 0.055 Uiso 1 1 calc R U . . .
C19 C 0.1646(6) 0.4703(3) -0.0283(3) 0.0558(16) Uani 1 1 d . . . . .
H19 H 0.1469 0.5088 -0.0586 0.067 Uiso 1 1 calc R U . . .
C20 C 0.1781(7) 0.4809(3) 0.0386(3) 0.0583(17) Uani 1 1 d . . . . .
H20 H 0.1678 0.5279 0.0539 0.070 Uiso 1 1 calc R U . . .
C21 C 0.5722(5) 0.3825(2) 0.2516(2) 0.0336(11) Uani 1 1 d . . . . .
H21 H 0.5533 0.3662 0.2931 0.040 Uiso 1 1 calc R U . . .
C22 C 0.6191(6) 0.4500(3) 0.2479(3) 0.0451(13) Uani 1 1 d . . . . .
H22 H 0.6331 0.4796 0.2860 0.054 Uiso 1 1 calc R U . . .
C23 C 0.6463(6) 0.4750(3) 0.1877(3) 0.0478(14) Uani 1 1 d . . . . .
H23 H 0.6805 0.5218 0.1842 0.057 Uiso 1 1 calc R U . . .
C24 C 0.6235(6) 0.4317(3) 0.1336(3) 0.0420(13) Uani 1 1 d . . . . .
H24 H 0.6416 0.4484 0.0921 0.050 Uiso 1 1 calc R U . . .
C25 C 0.5730(4) 0.3620(2) 0.1391(2) 0.0290(10) Uani 1 1 d . . . . .
C26 C 0.6124(5) 0.3246(2) 0.0332(2) 0.0283(10) Uani 1 1 d . . . . .
C27 C 0.5453(6) 0.3273(3) -0.0313(3) 0.0478(14) Uani 1 1 d . . . . .
H27 H 0.4464 0.3271 -0.0422 0.057 Uiso 1 1 calc R U . . .
C28 C 0.6285(7) 0.3305(3) -0.0802(3) 0.0590(17) Uani 1 1 d . . . . .
H28 H 0.5861 0.3317 -0.1256 0.071 Uiso 1 1 calc R U . . .
C29 C 0.7691(6) 0.3318(3) -0.0638(3) 0.0525(16) Uani 1 1 d . . . . .
H29 H 0.8261 0.3337 -0.0971 0.063 Uiso 1 1 calc R U . . .
C30 C 0.8260(6) 0.3302(3) 0.0003(3) 0.0538(16) Uani 1 1 d . . . . .
H30 H 0.9248 0.3320 0.0117 0.065 Uiso 1 1 calc R U . . .
C31 C 0.4287(6) 0.0885(3) 0.2645(2) 0.0427(13) Uani 1 1 d . . . . .
H31 H 0.4972 0.1052 0.2999 0.051 Uiso 1 1 calc R U . . .
C32 C 0.3681(6) 0.0238(3) 0.2714(3) 0.0516(15) Uani 1 1 d . . . . .
H32 H 0.3921 -0.0031 0.3110 0.062 Uiso 1 1 calc R U . . .
C33 C 0.2704(6) -0.0009(3) 0.2188(3) 0.0423(13) Uani 1 1 d . . . . .
H33 H 0.2261 -0.0454 0.2220 0.051 Uiso 1 1 calc R U . . .
C34 C 0.2385(5) 0.0384(2) 0.1628(2) 0.0319(11) Uani 1 1 d . . . . .
H34 H 0.1722 0.0212 0.1268 0.038 Uiso 1 1 calc R U . . .
C35 C 0.3044(4) 0.1057(2) 0.1576(2) 0.0264(10) Uani 1 1 d . . . . .
C36 C 0.1798(5) 0.1287(2) 0.0475(2) 0.0284(10) Uani 1 1 d . . . . .
C37 C 0.0736(5) 0.1760(2) 0.0211(2) 0.0315(11) Uani 1 1 d . . . . .
H37 H 0.0624 0.2195 0.0431 0.038 Uiso 1 1 calc R U . . .
C38 C -0.0139(5) 0.1593(3) -0.0365(2) 0.0366(11) Uani 1 1 d . . . . .
H38 H -0.0865 0.1908 -0.0548 0.044 Uiso 1 1 calc R U . . .
C39 C 0.0048(5) 0.0959(3) -0.0676(2) 0.0378(12) Uani 1 1 d . . . . .
H39 H -0.0524 0.0835 -0.1083 0.045 Uiso 1 1 calc R U . . .
C40 C 0.1086(5) 0.0515(3) -0.0378(2) 0.0381(12) Uani 1 1 d . . . . .
H40 H 0.1187 0.0070 -0.0583 0.046 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 N10 2.099(4) . ?
Ru1 N7 2.103(4) . ?
Ru1 N4 2.109(4) . ?
Ru1 N1 2.132(4) . ?
Ru1 Ru2 2.2932(5) . ?
Ru1 Cl1 2.5349(12) . ?
Ru2 N2 2.032(3) . ?
Ru2 N5 2.040(3) . ?
Ru2 N8 2.059(4) . ?
Ru2 N11 2.071(3) . ?
Ru2 N3 2.490(4) . ?
N1 C1 1.346(6) . ?
N1 C5 1.360(6) . ?
N2 C5 1.362(6) . ?
N2 C6 1.383(6) . ?
N3 C10 1.321(6) . ?
N3 C6 1.353(6) . ?
N4 C15 1.344(6) . ?
N4 C11 1.366(5) . ?
N5 C15 1.378(5) . ?
N5 C16 1.395(6) . ?
N6 C16 1.355(6) . ?
N6 C20 1.359(7) . ?
N7 C21 1.359(5) . ?
N7 C25 1.371(5) . ?
N8 C25 1.358(5) . ?
N8 C26 1.423(5) . ?
N9 C26 1.337(6) . ?
N9 C30 1.351(6) . ?
N10 C35 1.346(6) . ?
N10 C31 1.361(6) . ?
N11 C35 1.354(5) . ?
N11 C36 1.413(6) . ?
N12 C40 1.338(6) . ?
N12 C36 1.338(6) . ?
C1 C2 1.387(7) . ?
C2 C3 1.381(7) . ?
C3 C4 1.364(7) . ?
C4 C5 1.416(6) . ?
C6 C7 1.397(6) . ?
C7 C8 1.378(7) . ?
C8 C9 1.379(7) . ?
C9 C10 1.399(7) . ?
C11 C12 1.365(7) . ?
C12 C13 1.382(7) . ?
C13 C14 1.374(6) . ?
C14 C15 1.422(6) . ?
C16 C17 1.370(6) . ?
C17 C18 1.376(7) . ?
C18 C19 1.367(8) . ?
C19 C20 1.367(8) . ?
C21 C22 1.357(7) . ?
C22 C23 1.385(7) . ?
C23 C24 1.363(7) . ?
C24 C25 1.414(6) . ?
C26 C27 1.371(7) . ?
C27 C28 1.392(7) . ?
C28 C29 1.352(8) . ?
C29 C30 1.335(8) . ?
C31 C32 1.371(7) . ?
C32 C33 1.390(7) . ?
C33 C34 1.355(7) . ?
C34 C35 1.434(6) . ?
C36 C37 1.401(6) . ?
C37 C38 1.368(6) . ?
C38 C39 1.379(7) . ?
C39 C40 1.372(7) . ?

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
N10 Ru1 N7 176.49(15) . . ?
N10 Ru1 N4 90.50(14) . . ?
N7 Ru1 N4 87.52(14) . . ?
N10 Ru1 N1 89.16(14) . . ?
N7 Ru1 N1 92.65(14) . . ?
N4 Ru1 N1 176.55(15) . . ?
N10 Ru1 Ru2 89.26(10) . . ?
N7 Ru1 Ru2 87.76(10) . . ?
N4 Ru1 Ru2 87.53(11) . . ?
N1 Ru1 Ru2 89.03(10) . . ?
N10 Ru1 Cl1 92.53(10) . . ?
N7 Ru1 Cl1 90.43(11) . . ?
N4 Ru1 Cl1 91.73(11) . . ?
N1 Ru1 Cl1 91.71(11) . . ?
Ru2 Ru1 Cl1 178.07(3) . . ?
N2 Ru2 N5 177.27(15) . . ?
N2 Ru2 N8 88.34(14) . . ?
N5 Ru2 N8 89.02(14) . . ?
N2 Ru2 N11 89.43(14) . . ?
N5 Ru2 N11 93.19(14) . . ?
N8 Ru2 N11 177.46(14) . . ?
N2 Ru2 Ru1 88.88(10) . . ?
N5 Ru2 Ru1 90.43(10) . . ?
N8 Ru2 Ru1 89.85(10) . . ?
N11 Ru2 Ru1 88.90(10) . . ?
N2 Ru2 N3 57.78(13) . . ?
N5 Ru2 N3 123.22(13) . . ?
N8 Ru2 N3 95.66(13) . . ?
N11 Ru2 N3 84.17(13) . . ?
Ru1 Ru2 N3 145.89(9) . . ?
C1 N1 C5 118.5(4) . . ?
C1 N1 Ru1 122.1(3) . . ?
C5 N1 Ru1 119.3(3) . . ?
C5 N2 C6 129.6(4) . . ?
C5 N2 Ru2 122.8(3) . . ?
C6 N2 Ru2 106.3(3) . . ?
C10 N3 C6 119.0(4) . . ?
C10 N3 Ru2 151.7(3) . . ?
C6 N3 Ru2 86.6(3) . . ?
C15 N4 C11 118.7(4) . . ?
C15 N4 Ru1 120.2(3) . . ?
C11 N4 Ru1 121.1(3) . . ?
C15 N5 C16 120.1(4) . . ?
C15 N5 Ru2 118.6(3) . . ?
C16 N5 Ru2 120.3(3) . . ?
C16 N6 C20 116.4(5) . . ?
C21 N7 C25 117.7(4) . . ?
C21 N7 Ru1 122.7(3) . . ?
C25 N7 Ru1 119.6(3) . . ?
C25 N8 C26 116.9(4) . . ?
C25 N8 Ru2 118.8(3) . . ?
C26 N8 Ru2 123.2(3) . . ?
C26 N9 C30 117.2(5) . . ?
C35 N10 C31 119.1(4) . . ?
C35 N10 Ru1 119.7(3) . . ?
C31 N10 Ru1 121.0(3) . . ?
C35 N11 C36 121.1(4) . . ?
C35 N11 Ru2 120.3(3) . . ?
C36 N11 Ru2 116.7(3) . . ?
C40 N12 C36 117.3(4) . . ?
N1 C1 C2 122.7(5) . . ?
C3 C2 C1 118.6(5) . . ?
C4 C3 C2 120.1(4) . . ?
C3 C4 C5 119.1(4) . . ?
N1 C5 N2 114.5(4) . . ?
N1 C5 C4 120.8(4) . . ?
N2 C5 C4 124.6(4) . . ?
N3 C6 N2 108.5(4) . . ?
N3 C6 C7 121.4(4) . . ?
N2 C6 C7 129.8(4) . . ?
C8 C7 C6 118.4(5) . . ?
C7 C8 C9 120.5(5) . . ?
C8 C9 C10 117.4(5) . . ?
N3 C10 C9 123.2(5) . . ?
C12 C11 N4 122.8(5) . . ?
C11 C12 C13 118.9(5) . . ?
C14 C13 C12 119.9(5) . . ?
C13 C14 C15 118.9(5) . . ?
N4 C15 N5 116.7(4) . . ?
N4 C15 C14 120.8(4) . . ?
N5 C15 C14 122.5(4) . . ?
N6 C16 C17 122.6(4) . . ?
N6 C16 N5 117.8(4) . . ?
C17 C16 N5 119.4(4) . . ?
C16 C17 C18 118.7(5) . . ?
C19 C18 C17 120.7(5) . . ?
C18 C19 C20 117.4(5) . . ?
N6 C20 C19 124.2(5) . . ?
C22 C21 N7 123.7(5) . . ?
C21 C22 C23 119.0(5) . . ?
C24 C23 C22 119.3(5) . . ?
C23 C24 C25 120.1(5) . . ?
N8 C25 N7 116.5(4) . . ?
N8 C25 C24 123.3(4) . . ?
N7 C25 C24 120.1(4) . . ?
N9 C26 C27 122.8(4) . . ?
N9 C26 N8 116.3(4) . . ?
C27 C26 N8 120.9(4) . . ?
C26 C27 C28 117.1(5) . . ?
C29 C28 C27 120.7(5) . . ?
C30 C29 C28 118.4(5) . . ?
C29 C30 N9 123.8(5) . . ?
N10 C31 C32 123.5(5) . . ?
C31 C32 C33 117.9(5) . . ?
C34 C33 C32 120.0(5) . . ?
C33 C34 C35 120.4(5) . . ?
N10 C35 N11 116.8(4) . . ?
N10 C35 C34 119.1(4) . . ?
N11 C35 C34 124.0(4) . . ?
N12 C36 C37 121.5(4) . . ?
N12 C36 N11 119.9(4) . . ?
C37 C36 N11 118.5(4) . . ?
C38 C37 C36 119.7(4) . . ?
C37 C38 C39 119.0(5) . . ?
C40 C39 C38 117.9(5) . . ?
N12 C40 C39 124.5(5) . . ?

_refine_diff_density_max         2.610
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.113

####################################################################### 
# 
# 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_ic16423
_database_code_depnum_ccdc_archive 'CCDC 1582137'
_audit_update_record             
;
2017-10-26 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H36 Cl7 N12 O4 Ru2 Zn'
_chemical_formula_weight         1288.49

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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'

_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                   11.4703(3)
_cell_length_b                   21.0727(6)
_cell_length_c                   20.3128(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.7692(12)
_cell_angle_gamma                90
_cell_volume                     4899.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    28988
_cell_measurement_theta_min      1.39
_cell_measurement_theta_max      27.50

_exptl_crystal_description       plate
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_F_000             2564
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.531
_shelx_estimated_absorpt_T_min   0.579
_shelx_estimated_absorpt_T_max   0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28980
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.394
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11197
_reflns_number_gt                7680
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'NONIUS COLLECT'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0667P)²+8.1424P] 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         11197
_refine_ls_number_parameters     627
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1401
_refine_ls_wR_factor_gt          0.1255
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.047
_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
Ru1 Ru 0.78189(15) 0.79641(8) 0.63036(7) 0.0221(3) Uani 0.572(3) 1 d . . P A 1
Zn1 Zn 0.8377(3) 0.71271(17) 0.85824(11) 0.0214(3) Uani 0.572(3) 1 d . . P A 1
Ru1' Ru 0.8336(3) 0.71878(16) 0.83888(12) 0.0214(3) Uani 0.428(3) 1 d . . P A 2
Zn1' Zn 0.7767(3) 0.80581(17) 0.61321(14) 0.0221(3) Uani 0.428(3) 1 d . . P A 2
Ru2 Ru 0.80709(3) 0.75598(2) 0.73365(2) 0.02049(10) Uani 1 1 d . . . . .
Cl1 Cl 0.75760(11) 0.84458(6) 0.51607(5) 0.0354(3) Uani 1 1 d . . . . .
Cl2 Cl 0.86302(10) 0.67640(6) 0.95692(5) 0.0342(3) Uani 1 1 d . . . . .
N1 N 0.8606(3) 0.88229(17) 0.66844(17) 0.0251(8) Uani 1 1 d . . . . .
N2 N 0.9363(3) 0.81938(17) 0.75454(17) 0.0258(8) Uani 1 1 d . . . . .
N3 N 1.0065(3) 0.75441(17) 0.84013(16) 0.0232(8) Uani 1 1 d . . . . .
N4 N 0.6954(3) 0.71143(17) 0.60201(16) 0.0251(8) Uani 1 1 d . . . . .
N5 N 0.6756(3) 0.69369(17) 0.71343(16) 0.0248(8) Uani 1 1 d . . . . .
N6 N 0.6577(3) 0.68558(17) 0.82639(16) 0.0231(8) Uani 1 1 d . . . . .
N7 N 0.6177(3) 0.83141(17) 0.65763(17) 0.0254(8) Uani 1 1 d . . . . .
N8 N 0.6937(3) 0.82071(17) 0.76580(16) 0.0240(8) Uani 1 1 d . . . . .
N9 N 0.7774(3) 0.80884(17) 0.87195(16) 0.0250(8) Uani 1 1 d . . . . .
N10 N 0.9517(3) 0.76072(17) 0.61593(16) 0.0246(8) Uani 1 1 d . . . . .
N11 N 0.9269(3) 0.69354(17) 0.70371(16) 0.0249(8) Uani 1 1 d . . . . .
N12 N 0.8958(3) 0.63436(17) 0.79681(17) 0.0252(8) Uani 1 1 d . . . . .
C1 C 0.8416(4) 0.9402(2) 0.6406(2) 0.0332(11) Uani 1 1 d . . . . .
H1 H 0.7922 0.9428 0.6013 0.040 Uiso 1 1 calc R U . . .
C2 C 0.8894(5) 0.9947(2) 0.6660(2) 0.0399(12) Uani 1 1 d . . . . .
H2 H 0.8732 1.0343 0.6450 0.048 Uiso 1 1 calc R U . . .
C3 C 0.9626(5) 0.9912(2) 0.7235(2) 0.0403(12) Uani 1 1 d . . . . .
H3 H 0.9996 1.0282 0.7415 0.048 Uiso 1 1 calc R U . . .
C4 C 0.9805(4) 0.9328(2) 0.7537(2) 0.0359(11) Uani 1 1 d . . . . .
H4 H 1.0277 0.9297 0.7938 0.043 Uiso 1 1 calc R U . . .
C5 C 0.9296(4) 0.8786(2) 0.7256(2) 0.0250(9) Uani 1 1 d . . . . .
C6 C 1.0305(4) 0.8006(2) 0.7963(2) 0.0246(9) Uani 1 1 d . . . . .
C7 C 1.1441(4) 0.8222(3) 0.7905(2) 0.0379(12) Uani 1 1 d . . . . .
H7 H 1.1595 0.8542 0.7592 0.045 Uiso 1 1 calc R U . . .
C8 C 1.2335(4) 0.7971(3) 0.8303(2) 0.0411(13) Uani 1 1 d . . . . .
H8 H 1.3112 0.8119 0.8273 0.049 Uiso 1 1 calc R U . . .
C9 C 1.2096(4) 0.7498(3) 0.8749(2) 0.0346(11) Uani 1 1 d . . . . .
H9 H 1.2703 0.7316 0.9029 0.041 Uiso 1 1 calc R U . . .
C10 C 1.0962(4) 0.7299(2) 0.8778(2) 0.0289(10) Uani 1 1 d . . . . .
H10 H 1.0803 0.6970 0.9080 0.035 Uiso 1 1 calc R U . . .
C11 C 0.6796(4) 0.6934(2) 0.5383(2) 0.0337(11) Uani 1 1 d . . . . .
H11 H 0.7103 0.7197 0.5056 0.040 Uiso 1 1 calc R U . . .
C12 C 0.6215(4) 0.6389(2) 0.5181(2) 0.0358(11) Uani 1 1 d . . . . .
H12 H 0.6098 0.6287 0.4726 0.043 Uiso 1 1 calc R U . . .
C13 C 0.5802(4) 0.5993(2) 0.5660(2) 0.0363(11) Uani 1 1 d . . . . .
H13 H 0.5416 0.5608 0.5536 0.044 Uiso 1 1 calc R U . . .
C14 C 0.5959(4) 0.6162(2) 0.6315(2) 0.0326(10) Uani 1 1 d . . . . .
H14 H 0.5686 0.5892 0.6646 0.039 Uiso 1 1 calc R U . . .
C15 C 0.6521(4) 0.6735(2) 0.6491(2) 0.0260(9) Uani 1 1 d . . . . .
C16 C 0.6053(4) 0.67878(19) 0.7644(2) 0.0226(9) Uani 1 1 d . . . . .
C17 C 0.4867(4) 0.6630(2) 0.7555(2) 0.0275(10) Uani 1 1 d . . . . .
H17 H 0.4504 0.6597 0.7122 0.033 Uiso 1 1 calc R U . . .
C18 C 0.4226(4) 0.6523(2) 0.8092(2) 0.0330(11) Uani 1 1 d . . . . .
H18 H 0.3427 0.6404 0.8034 0.040 Uiso 1 1 calc R U . . .
C19 C 0.4758(4) 0.6590(2) 0.8722(2) 0.0327(11) Uani 1 1 d . . . . .
H19 H 0.4332 0.6520 0.9101 0.039 Uiso 1 1 calc R U . . .
C20 C 0.5914(4) 0.6758(2) 0.8785(2) 0.0296(10) Uani 1 1 d . . . . .
H20 H 0.6271 0.6809 0.9217 0.036 Uiso 1 1 calc R U . . .
C21 C 0.5262(4) 0.8428(2) 0.6134(2) 0.0307(10) Uani 1 1 d . . . . .
H21 H 0.5363 0.8357 0.5679 0.037 Uiso 1 1 calc R U . . .
C22 C 0.4202(4) 0.8641(2) 0.6312(2) 0.0347(11) Uani 1 1 d . . . . .
H22 H 0.3581 0.8713 0.5987 0.042 Uiso 1 1 calc R U . . .
C23 C 0.4047(4) 0.8751(2) 0.6976(2) 0.0325(11) Uani 1 1 d . . . . .
H23 H 0.3325 0.8911 0.7109 0.039 Uiso 1 1 calc R U . . .
C24 C 0.4954(4) 0.8624(2) 0.7441(2) 0.0261(9) Uani 1 1 d . . . . .
H24 H 0.4855 0.8689 0.7897 0.031 Uiso 1 1 calc R U . . .
C25 C 0.6016(4) 0.8400(2) 0.7235(2) 0.0245(9) Uani 1 1 d . . . . .
C26 C 0.7189(4) 0.8474(2) 0.8275(2) 0.0254(9) Uani 1 1 d . . . . .
C27 C 0.6979(4) 0.9116(2) 0.8417(2) 0.0365(11) Uani 1 1 d . . . . .
H27 H 0.6585 0.9383 0.8097 0.044 Uiso 1 1 calc R U . . .
C28 C 0.7353(5) 0.9351(3) 0.9023(3) 0.0456(14) Uani 1 1 d . . . . .
H28 H 0.7221 0.9783 0.9127 0.055 Uiso 1 1 calc R U . . .
C29 C 0.7922(5) 0.8957(3) 0.9482(3) 0.0453(14) Uani 1 1 d . . . . .
H29 H 0.8169 0.9113 0.9908 0.054 Uiso 1 1 calc R U . . .
C30 C 0.8124(4) 0.8337(2) 0.9317(2) 0.0357(11) Uani 1 1 d . . . . .
H30 H 0.8527 0.8071 0.9634 0.043 Uiso 1 1 calc R U . . .
C31 C 1.0222(4) 0.7887(2) 0.5728(2) 0.0329(11) Uani 1 1 d . . . . .
H31 H 0.9899 0.8213 0.5450 0.039 Uiso 1 1 calc R U . . .
C32 C 1.1355(4) 0.7726(3) 0.5674(2) 0.0380(12) Uani 1 1 d . . . . .
H32 H 1.1812 0.7932 0.5365 0.046 Uiso 1 1 calc R U . . .
C33 C 1.1836(4) 0.7246(3) 0.6086(2) 0.0383(12) Uani 1 1 d . . . . .
H33 H 1.2626 0.7119 0.6057 0.046 Uiso 1 1 calc R U . . .
C34 C 1.1157(4) 0.6961(2) 0.6531(2) 0.0311(10) Uani 1 1 d . . . . .
H34 H 1.1476 0.6638 0.6815 0.037 Uiso 1 1 calc R U . . .
C35 C 0.9995(4) 0.7147(2) 0.6567(2) 0.0253(9) Uani 1 1 d . . . . .
C36 C 0.9422(4) 0.6365(2) 0.7368(2) 0.0242(9) Uani 1 1 d . . . . .
C37 C 0.9945(4) 0.5831(2) 0.7105(2) 0.0306(10) Uani 1 1 d . . . . .
H37 H 1.0263 0.5852 0.6685 0.037 Uiso 1 1 calc R U . . .
C38 C 0.9996(4) 0.5273(2) 0.7462(2) 0.0346(11) Uani 1 1 d . . . . .
H38 H 1.0377 0.4912 0.7297 0.042 Uiso 1 1 calc R U . . .
C39 C 0.9493(4) 0.5243(2) 0.8060(2) 0.0369(11) Uani 1 1 d . . . . .
H39 H 0.9496 0.4858 0.8304 0.044 Uiso 1 1 calc R U . . .
C40 C 0.8985(4) 0.5784(2) 0.8294(2) 0.0326(10) Uani 1 1 d . . . . .
H40 H 0.8636 0.5762 0.8705 0.039 Uiso 1 1 calc R U . . .
Cl3 Cl 1.27266(11) 0.51301(6) 0.63720(6) 0.0389(3) Uani 1 1 d . . . . .
O1 O 1.3705(4) 0.4911(2) 0.6038(2) 0.0695(13) Uani 1 1 d . . . . .
O2 O 1.1827(4) 0.5357(2) 0.5914(2) 0.0671(13) Uani 1 1 d . . . . .
O3 O 1.3066(4) 0.5634(2) 0.6808(2) 0.0762(14) Uani 1 1 d . . . . .
O4 O 1.2275(4) 0.4617(2) 0.6738(2) 0.0683(13) Uani 1 1 d . . . . .
C41 C 1.0310(8) 0.4086(4) 0.5301(4) 0.092(2) Uani 1 1 d . U . . .
H41A H 0.9534 0.4293 0.5253 0.111 Uiso 1 1 calc R U . . .
H41B H 1.0794 0.4325 0.5637 0.111 Uiso 1 1 calc R U . . .
Cl4 Cl 1.01262(13) 0.32831(7) 0.55951(7) 0.0542(4) Uani 1 1 d . . . . .
Cl5 Cl 1.09291(17) 0.41319(9) 0.45867(9) 0.0708(5) Uani 1 1 d . . . . .
C42 C 1.3507(9) 0.5120(4) 0.9383(4) 0.093(3) Uani 0.789(2) 1 d D . P B 1
H42A H 1.4333 0.5201 0.9295 0.111 Uiso 0.789(2) 1 calc R U P B 1
H42B H 1.3239 0.5479 0.9649 0.111 Uiso 0.789(2) 1 calc R U P B 1
Cl6 Cl 1.2694(4) 0.51079(19) 0.86460(18) 0.1420(14) Uani 0.789(2) 1 d D . P B 1
Cl7 Cl 1.3444(4) 0.44492(16) 0.9834(2) 0.1468(15) Uani 0.789(2) 1 d D U P B 1
C42' C 1.1062(13) 0.5234(15) 0.9488(13) 0.093(3) Uani 0.211(2) 1 d D . P B 2
H42C H 1.0841 0.5107 0.9028 0.111 Uiso 0.211(2) 1 calc R U P B 2
H42D H 1.1156 0.5700 0.9503 0.111 Uiso 0.211(2) 1 calc R U P B 2
Cl6' Cl 1.0000 0.5000 1.0000 0.1420(14) Uani 0.423(5) 2 d DS . P B 2
Cl7' Cl 1.2336(8) 0.4870(6) 0.9761(7) 0.1468(15) Uani 0.211(2) 1 d D . P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N4 2.109(4) . ?
Ru1 N10 2.126(4) . ?
Ru1 N7 2.129(4) . ?
Ru1 N1 2.144(4) . ?
Ru1 Ru2 2.2655(14) . ?
Ru1 Cl1 2.5323(18) . ?
Zn1 Cl2 2.147(2) . ?
Zn1 N9 2.164(5) . ?
Zn1 N3 2.180(5) . ?
Zn1 N6 2.198(5) . ?
Zn1 N12 2.199(5) . ?
Zn1 Ru2 2.691(2) . ?
Ru1' N12 2.118(5) . ?
Ru1' N3 2.120(5) . ?
Ru1' N9 2.127(5) . ?
Ru1' N6 2.135(5) . ?
Ru1' Ru2 2.278(2) . ?
Ru1' Cl2 2.560(3) . ?
Zn1' Cl1 2.134(3) . ?
Zn1' N1 2.154(5) . ?
Zn1' N7 2.156(5) . ?
Zn1' N4 2.202(5) . ?
Zn1' N10 2.218(5) . ?
Zn1' Ru2 2.664(2) . ?
Ru2 N2 2.020(4) . ?
Ru2 N5 2.021(4) . ?
Ru2 N8 2.023(4) . ?
Ru2 N11 2.025(4) . ?
N1 C1 1.356(6) . ?
N1 C5 1.364(5) . ?
N2 C5 1.380(5) . ?
N2 C6 1.386(5) . ?
N3 C10 1.345(5) . ?
N3 C6 1.359(5) . ?
N4 C11 1.349(5) . ?
N4 C15 1.365(6) . ?
N5 C15 1.383(5) . ?
N5 C16 1.390(5) . ?
N6 C20 1.359(5) . ?
N6 C16 1.366(5) . ?
N7 C21 1.358(5) . ?
N7 C25 1.375(5) . ?
N8 C25 1.378(5) . ?
N8 C26 1.387(5) . ?
N9 C26 1.358(5) . ?
N9 C30 1.359(6) . ?
N10 C31 1.363(6) . ?
N10 C35 1.366(5) . ?
N11 C35 1.382(5) . ?
N11 C36 1.383(5) . ?
N12 C40 1.353(6) . ?
N12 C36 1.363(5) . ?
C1 C2 1.359(7) . ?
C2 C3 1.395(7) . ?
C3 C4 1.386(7) . ?
C4 C5 1.387(6) . ?
C6 C7 1.394(6) . ?
C7 C8 1.370(7) . ?
C8 C9 1.387(7) . ?
C9 C10 1.371(6) . ?
C11 C12 1.377(7) . ?
C12 C13 1.388(7) . ?
C13 C14 1.379(6) . ?
C14 C15 1.404(6) . ?
C16 C17 1.401(6) . ?
C17 C18 1.374(6) . ?
C18 C19 1.388(6) . ?
C19 C20 1.369(6) . ?
C21 C22 1.366(7) . ?
C22 C23 1.392(7) . ?
C23 C24 1.385(6) . ?
C24 C25 1.396(6) . ?
C26 C27 1.408(6) . ?
C27 C28 1.369(7) . ?
C28 C29 1.380(7) . ?
C29 C30 1.373(7) . ?
C31 C32 1.355(7) . ?
C32 C33 1.402(7) . ?
C33 C34 1.370(7) . ?
C34 C35 1.396(6) . ?
C36 C37 1.397(6) . ?
C37 C38 1.382(6) . ?
C38 C39 1.380(7) . ?
C39 C40 1.380(7) . ?
Cl3 O3 1.421(4) . ?
Cl3 O1 1.425(4) . ?
Cl3 O2 1.426(4) . ?
Cl3 O4 1.428(4) . ?
C41 Cl5 1.660(8) . ?
C41 Cl4 1.811(8) . ?
C42 Cl7 1.688(7) . ?
C42 Cl6 1.711(7) . ?
C42' Cl7' 1.710(10) . ?
C42' Cl6' 1.724(10) . ?
Cl6' C42' 1.724(10) 3_767 ?

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
N4 Ru1 N10 94.64(15) . . ?
N4 Ru1 N7 87.53(15) . . ?
N10 Ru1 N7 172.85(15) . . ?
N4 Ru1 N1 174.06(16) . . ?
N10 Ru1 N1 88.87(15) . . ?
N7 Ru1 N1 88.42(15) . . ?
N4 Ru1 Ru2 87.86(11) . . ?
N10 Ru1 Ru2 86.12(11) . . ?
N7 Ru1 Ru2 87.16(11) . . ?
N1 Ru1 Ru2 87.61(11) . . ?
N4 Ru1 Cl1 93.94(11) . . ?
N10 Ru1 Cl1 93.56(11) . . ?
N7 Ru1 Cl1 93.08(11) . . ?
N1 Ru1 Cl1 90.62(11) . . ?
Ru2 Ru1 Cl1 178.20(9) . . ?
Cl2 Zn1 N9 103.78(16) . . ?
Cl2 Zn1 N3 103.52(16) . . ?
N9 Zn1 N3 86.52(19) . . ?
Cl2 Zn1 N6 104.42(16) . . ?
N9 Zn1 N6 88.82(18) . . ?
N3 Zn1 N6 151.99(16) . . ?
Cl2 Zn1 N12 103.57(16) . . ?
N9 Zn1 N12 152.50(17) . . ?
N3 Zn1 N12 84.31(18) . . ?
N6 Zn1 N12 87.24(18) . . ?
Cl2 Zn1 Ru2 178.87(18) . . ?
N9 Zn1 Ru2 77.35(12) . . ?
N3 Zn1 Ru2 76.53(12) . . ?
N6 Zn1 Ru2 75.50(11) . . ?
N12 Zn1 Ru2 75.31(12) . . ?
N12 Ru1' N3 87.84(19) . . ?
N12 Ru1' N9 173.7(2) . . ?
N3 Ru1' N9 89.03(19) . . ?
N12 Ru1' N6 91.02(19) . . ?
N3 Ru1' N6 173.70(18) . . ?
N9 Ru1' N6 91.51(19) . . ?
N12 Ru1' Ru2 86.45(14) . . ?
N3 Ru1' Ru2 87.50(14) . . ?
N9 Ru1' Ru2 87.99(14) . . ?
N6 Ru1' Ru2 86.25(13) . . ?
N12 Ru1' Cl2 93.30(14) . . ?
N3 Ru1' Cl2 92.67(13) . . ?
N9 Ru1' Cl2 92.27(14) . . ?
N6 Ru1' Cl2 93.58(14) . . ?
Ru2 Ru1' Cl2 179.70(18) . . ?
Cl1 Zn1' N1 102.14(16) . . ?
Cl1 Zn1' N7 104.65(16) . . ?
N1 Zn1' N7 87.48(19) . . ?
Cl1 Zn1' N4 103.48(17) . . ?
N1 Zn1' N4 154.32(18) . . ?
N7 Zn1' N4 84.54(19) . . ?
Cl1 Zn1' N10 103.00(17) . . ?
N1 Zn1' N10 86.27(18) . . ?
N7 Zn1' N10 152.35(17) . . ?
N4 Zn1' N10 89.56(19) . . ?
Cl1 Zn1' Ru2 178.21(19) . . ?
N1 Zn1' Ru2 77.86(13) . . ?
N7 Zn1' Ru2 77.14(13) . . ?
N4 Zn1' Ru2 76.57(12) . . ?
N10 Zn1' Ru2 75.22(12) . . ?
N2 Ru2 N5 178.91(15) . . ?
N2 Ru2 N8 87.98(15) . . ?
N5 Ru2 N8 90.93(14) . . ?
N2 Ru2 N11 89.40(15) . . ?
N5 Ru2 N11 91.68(15) . . ?
N8 Ru2 N11 177.26(14) . . ?
N2 Ru2 Ru1 89.60(11) . . ?
N5 Ru2 Ru1 90.46(10) . . ?
N8 Ru2 Ru1 89.99(11) . . ?
N11 Ru2 Ru1 90.80(10) . . ?
N2 Ru2 Ru1' 88.84(13) . . ?
N5 Ru2 Ru1' 91.09(13) . . ?
N8 Ru2 Ru1' 88.74(13) . . ?
N11 Ru2 Ru1' 90.40(13) . . ?
N2 Ru2 Zn1' 88.97(13) . . ?
N5 Ru2 Zn1' 91.07(13) . . ?
N8 Ru2 Zn1' 89.00(13) . . ?
N11 Ru2 Zn1' 91.76(13) . . ?
Ru1' Ru2 Zn1' 176.91(12) . . ?
N2 Ru2 Zn1 88.74(13) . . ?
N5 Ru2 Zn1 91.17(12) . . ?
N8 Ru2 Zn1 88.38(12) . . ?
N11 Ru2 Zn1 90.76(12) . . ?
Ru1 Ru2 Zn1 177.71(9) . . ?
C1 N1 C5 118.3(4) . . ?
C1 N1 Ru1 123.8(3) . . ?
C5 N1 Ru1 117.8(3) . . ?
C1 N1 Zn1' 113.7(3) . . ?
C5 N1 Zn1' 128.0(3) . . ?
C5 N2 C6 122.6(4) . . ?
C5 N2 Ru2 119.3(3) . . ?
C6 N2 Ru2 118.1(3) . . ?
C10 N3 C6 117.9(4) . . ?
C10 N3 Ru1' 123.4(3) . . ?
C6 N3 Ru1' 118.4(3) . . ?
C10 N3 Zn1 113.8(3) . . ?
C6 N3 Zn1 128.3(3) . . ?
C11 N4 C15 118.4(4) . . ?
C11 N4 Ru1 122.1(3) . . ?
C15 N4 Ru1 119.5(3) . . ?
C11 N4 Zn1' 112.5(3) . . ?
C15 N4 Zn1' 128.8(3) . . ?
C15 N5 C16 123.2(4) . . ?
C15 N5 Ru2 119.2(3) . . ?
C16 N5 Ru2 117.2(3) . . ?
C20 N6 C16 117.8(4) . . ?
C20 N6 Ru1' 122.0(3) . . ?
C16 N6 Ru1' 119.9(3) . . ?
C20 N6 Zn1 111.9(3) . . ?
C16 N6 Zn1 130.3(3) . . ?
C21 N7 C25 118.2(4) . . ?
C21 N7 Ru1 123.2(3) . . ?
C25 N7 Ru1 118.5(3) . . ?
C21 N7 Zn1' 114.0(3) . . ?
C25 N7 Zn1' 127.7(3) . . ?
C25 N8 C26 123.3(4) . . ?
C25 N8 Ru2 118.7(3) . . ?
C26 N8 Ru2 117.7(3) . . ?
C26 N9 C30 117.9(4) . . ?
C26 N9 Ru1' 118.1(3) . . ?
C30 N9 Ru1' 123.2(3) . . ?
C26 N9 Zn1 128.5(3) . . ?
C30 N9 Zn1 113.4(3) . . ?
C31 N10 C35 117.7(4) . . ?
C31 N10 Ru1 121.5(3) . . ?
C35 N10 Ru1 120.2(3) . . ?
C31 N10 Zn1' 111.9(3) . . ?
C35 N10 Zn1' 130.2(3) . . ?
C35 N11 C36 123.6(4) . . ?
C35 N11 Ru2 116.7(3) . . ?
C36 N11 Ru2 119.1(3) . . ?
C40 N12 C36 118.0(4) . . ?
C40 N12 Ru1' 122.2(3) . . ?
C36 N12 Ru1' 119.7(3) . . ?
C40 N12 Zn1 112.0(3) . . ?
C36 N12 Zn1 129.3(3) . . ?
N1 C1 C2 123.6(4) . . ?
C1 C2 C3 118.6(4) . . ?
C4 C3 C2 118.7(5) . . ?
C5 C4 C3 120.2(4) . . ?
N1 C5 N2 115.2(4) . . ?
N1 C5 C4 120.6(4) . . ?
N2 C5 C4 124.0(4) . . ?
N3 C6 N2 115.0(4) . . ?
N3 C6 C7 121.4(4) . . ?
N2 C6 C7 123.4(4) . . ?
C8 C7 C6 119.4(5) . . ?
C7 C8 C9 119.4(5) . . ?
C10 C9 C8 118.5(4) . . ?
N3 C10 C9 123.4(4) . . ?
N4 C11 C12 123.5(4) . . ?
C11 C12 C13 118.3(4) . . ?
C14 C13 C12 119.4(4) . . ?
C13 C14 C15 119.8(4) . . ?
N4 C15 N5 115.2(4) . . ?
N4 C15 C14 120.4(4) . . ?
N5 C15 C14 124.2(4) . . ?
N6 C16 N5 114.9(4) . . ?
N6 C16 C17 120.6(4) . . ?
N5 C16 C17 124.3(4) . . ?
C18 C17 C16 120.1(4) . . ?
C17 C18 C19 119.3(4) . . ?
C20 C19 C18 118.5(4) . . ?
N6 C20 C19 123.7(4) . . ?
N7 C21 C22 123.1(4) . . ?
C21 C22 C23 118.9(4) . . ?
C24 C23 C22 119.4(4) . . ?
C23 C24 C25 119.5(4) . . ?
N7 C25 N8 114.9(4) . . ?
N7 C25 C24 120.8(4) . . ?
N8 C25 C24 124.1(4) . . ?
N9 C26 N8 115.0(4) . . ?
N9 C26 C27 121.6(4) . . ?
N8 C26 C27 123.1(4) . . ?
C28 C27 C26 118.8(5) . . ?
C27 C28 C29 119.9(5) . . ?
C30 C29 C28 119.1(5) . . ?
N9 C30 C29 122.7(5) . . ?
C32 C31 N10 123.8(4) . . ?
C31 C32 C33 118.3(4) . . ?
C34 C33 C32 119.4(5) . . ?
C33 C34 C35 119.8(4) . . ?
N10 C35 N11 114.3(4) . . ?
N10 C35 C34 121.0(4) . . ?
N11 C35 C34 124.5(4) . . ?
N12 C36 N11 114.8(4) . . ?
N12 C36 C37 121.2(4) . . ?
N11 C36 C37 123.9(4) . . ?
C38 C37 C36 119.2(4) . . ?
C39 C38 C37 119.8(4) . . ?
C38 C39 C40 118.4(4) . . ?
N12 C40 C39 123.2(4) . . ?
O3 Cl3 O1 110.2(3) . . ?
O3 Cl3 O2 108.3(3) . . ?
O1 Cl3 O2 110.9(3) . . ?
O3 Cl3 O4 109.6(3) . . ?
O1 Cl3 O4 109.0(3) . . ?
O2 Cl3 O4 108.7(3) . . ?
Cl5 C41 Cl4 114.2(5) . . ?
Cl7 C42 Cl6 114.9(5) . . ?
Cl7' C42' Cl6' 107.4(8) . . ?
C42' Cl6' C42' 180.0 . 3_767 ?

_refine_diff_density_max         1.322
_refine_diff_density_min         -1.389
_refine_diff_density_rms         0.129

####################################################################### 
# 
# 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_ic16399
_database_code_depnum_ccdc_archive 'CCDC 1582141'
_audit_update_record             
;
2017-10-26 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42.79 H37.19 Cd Cl7 N12.40 O4 Ru2'
_chemical_formula_weight         1351.80

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'

_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                   11.57280(10)
_cell_length_b                   21.0516(2)
_cell_length_c                   20.4882(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.5106(7)
_cell_angle_gamma                90
_cell_volume                     4976.00(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    28622
_cell_measurement_theta_min      1.39
_cell_measurement_theta_max      27.50

_exptl_crystal_description       plate
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_F_000             2671
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.455
_shelx_estimated_absorpt_T_min   0.669
_shelx_estimated_absorpt_T_max   0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28617
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.389
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11314
_reflns_number_gt                8357
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'NONIUS COLLECT'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0263P)²+41.1451P] 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         11314
_refine_ls_number_parameters     639
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0705
_refine_ls_wR_factor_ref         0.1565
_refine_ls_wR_factor_gt          0.1478
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_restrained_S_all      1.165
_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
Ru1 Ru 0.7812(2) 0.79706(12) 0.62840(10) 0.0275(3) Uani 0.4683(17) 1 d . . P A
1
Cd1 Cd 0.83713(19) 0.71528(10) 0.86065(8) 0.0256(3) Uani 0.4683(17) 1 d . . P A
1
Ru1' Ru 0.83770(18) 0.72253(10) 0.83633(8) 0.0256(3) Uani 0.5317(17) 1 d . . P
A 2
Cd1' Cd 0.77675(16) 0.80797(9) 0.60549(8) 0.0275(3) Uani 0.5317(17) 1 d . . P A
2
Ru2 Ru 0.80914(4) 0.75835(2) 0.73179(2) 0.02295(12) Uani 1 1 d . . . . .
Cl1 Cl 0.75600(19) 0.84842(11) 0.50656(12) 0.0602(6) Uani 1 1 d . . . . .
Cl2 Cl 0.86531(18) 0.67941(12) 0.95840(12) 0.0612(6) Uani 1 1 d . . . . .
N1 N 0.8628(5) 0.8863(3) 0.6671(3) 0.0324(13) Uani 1 1 d . . . . .
N2 N 0.9381(4) 0.8219(3) 0.7518(3) 0.0274(12) Uani 1 1 d . . . . .
N3 N 1.0118(4) 0.7591(3) 0.8380(3) 0.0287(12) Uani 1 1 d . . . . .
N4 N 0.6905(5) 0.7097(3) 0.6004(3) 0.0314(13) Uani 1 1 d . . . . .
N5 N 0.6766(5) 0.6962(2) 0.7124(3) 0.0266(12) Uani 1 1 d . . . . .
N6 N 0.6560(5) 0.6885(3) 0.8237(3) 0.0304(12) Uani 1 1 d . . . . .
N7 N 0.6146(5) 0.8341(3) 0.6566(3) 0.0315(13) Uani 1 1 d . . . . .
N8 N 0.6978(4) 0.8241(2) 0.7631(3) 0.0266(11) Uani 1 1 d . . . . .
N9 N 0.7799(5) 0.8158(3) 0.8695(3) 0.0331(13) Uani 1 1 d . . . . .
N10 N 0.9545(5) 0.7593(3) 0.6133(3) 0.0320(12) Uani 1 1 d . . . . .
N11 N 0.9267(5) 0.6949(3) 0.7025(3) 0.0277(12) Uani 1 1 d . . . . .
N12 N 0.8994(5) 0.6355(3) 0.7950(3) 0.0307(12) Uani 1 1 d . . . . .
C1 C 0.8428(7) 0.9444(4) 0.6406(4) 0.0450(19) Uani 1 1 d . . . . .
H1 H 0.7925 0.9478 0.6018 0.054 Uiso 1 1 calc R U . . .
C2 C 0.8914(8) 0.9984(4) 0.6669(4) 0.053(2) Uani 1 1 d . . . . .
H2 H 0.8765 1.0382 0.6462 0.064 Uiso 1 1 calc R U . . .
C3 C 0.9629(8) 0.9946(4) 0.7244(5) 0.055(2) Uani 1 1 d . . . . .
H3 H 0.9987 1.0317 0.7431 0.065 Uiso 1 1 calc R U . . .
C4 C 0.9813(7) 0.9363(4) 0.7538(4) 0.0411(18) Uani 1 1 d . . . . .
H4 H 1.0278 0.9328 0.7939 0.049 Uiso 1 1 calc R U . . .
C5 C 0.9305(6) 0.8822(3) 0.7236(3) 0.0310(15) Uani 1 1 d . . . . .
C6 C 1.0325(5) 0.8043(3) 0.7930(3) 0.0283(14) Uani 1 1 d . . . . .
C7 C 1.1449(6) 0.8269(4) 0.7882(4) 0.0441(19) Uani 1 1 d . . . . .
H7 H 1.1595 0.8587 0.7571 0.053 Uiso 1 1 calc R U . . .
C8 C 1.2338(6) 0.8030(5) 0.8285(4) 0.049(2) Uani 1 1 d . . . . .
H8 H 1.3106 0.8181 0.8255 0.059 Uiso 1 1 calc R U . . .
C9 C 1.2118(6) 0.7568(4) 0.8738(3) 0.0438(19) Uani 1 1 d . . . . .
H9 H 1.2729 0.7400 0.9024 0.053 Uiso 1 1 calc R U . . .
C10 C 1.1024(6) 0.7358(4) 0.8768(3) 0.0351(16) Uani 1 1 d . . . . .
H10 H 1.0881 0.7033 0.9073 0.042 Uiso 1 1 calc R U . . .
C11 C 0.6731(7) 0.6891(4) 0.5377(3) 0.0390(17) Uani 1 1 d . . . . .
H11 H 0.7016 0.7145 0.5042 0.047 Uiso 1 1 calc R U . . .
C12 C 0.6172(7) 0.6340(4) 0.5200(4) 0.046(2) Uani 1 1 d . . . . .
H12 H 0.6046 0.6220 0.4754 0.055 Uiso 1 1 calc R U . . .
C13 C 0.5793(7) 0.5962(4) 0.5697(4) 0.048(2) Uani 1 1 d . . . . .
H13 H 0.5405 0.5573 0.5594 0.057 Uiso 1 1 calc R U . . .
C14 C 0.5984(6) 0.6154(3) 0.6336(4) 0.0379(17) Uani 1 1 d . . . . .
H14 H 0.5746 0.5892 0.6679 0.045 Uiso 1 1 calc R U . . .
C15 C 0.6525(6) 0.6733(3) 0.6485(3) 0.0285(14) Uani 1 1 d . . . . .
C16 C 0.6058(6) 0.6826(3) 0.7617(3) 0.0290(14) Uani 1 1 d . . . . .
C17 C 0.4877(6) 0.6680(3) 0.7522(4) 0.0362(16) Uani 1 1 d . . . . .
H17 H 0.4523 0.6648 0.7089 0.043 Uiso 1 1 calc R U . . .
C18 C 0.4227(7) 0.6582(4) 0.8037(4) 0.046(2) Uani 1 1 d . . . . .
H18 H 0.3426 0.6483 0.7966 0.055 Uiso 1 1 calc R U . . .
C19 C 0.4756(7) 0.6630(4) 0.8672(4) 0.048(2) Uani 1 1 d . . . . .
H19 H 0.4332 0.6553 0.9043 0.058 Uiso 1 1 calc R U . . .
C20 C 0.5905(7) 0.6791(3) 0.8741(4) 0.0409(18) Uani 1 1 d . . . . .
H20 H 0.6261 0.6840 0.9172 0.049 Uiso 1 1 calc R U . . .
C21 C 0.5209(7) 0.8448(4) 0.6141(4) 0.0445(19) Uani 1 1 d . . . . .
H21 H 0.5278 0.8378 0.5687 0.053 Uiso 1 1 calc R U . . .
C22 C 0.4161(7) 0.8654(4) 0.6337(4) 0.048(2) Uani 1 1 d . . . . .
H22 H 0.3525 0.8730 0.6025 0.057 Uiso 1 1 calc R U . . .
C23 C 0.4056(6) 0.8749(4) 0.6990(4) 0.0415(18) Uani 1 1 d . . . . .
H23 H 0.3342 0.8894 0.7135 0.050 Uiso 1 1 calc R U . . .
C24 C 0.4979(6) 0.8635(3) 0.7438(4) 0.0347(16) Uani 1 1 d . . . . .
H24 H 0.4907 0.8699 0.7892 0.042 Uiso 1 1 calc R U . . .
C25 C 0.6029(5) 0.8424(3) 0.7218(3) 0.0263(13) Uani 1 1 d . . . . .
C26 C 0.7227(5) 0.8526(3) 0.8233(3) 0.0291(14) Uani 1 1 d . . . . .
C27 C 0.7021(6) 0.9172(3) 0.8341(4) 0.0398(17) Uani 1 1 d . . . . .
H27 H 0.6647 0.9430 0.8008 0.048 Uiso 1 1 calc R U . . .
C28 C 0.7386(7) 0.9425(4) 0.8957(5) 0.055(2) Uani 1 1 d . . . . .
H28 H 0.7244 0.9859 0.9051 0.065 Uiso 1 1 calc R U . . .
C29 C 0.7944(7) 0.9047(5) 0.9421(4) 0.057(2) Uani 1 1 d . . . . .
H29 H 0.8187 0.9213 0.9840 0.069 Uiso 1 1 calc R U . . .
C30 C 0.8153(6) 0.8422(4) 0.9275(4) 0.0443(19) Uani 1 1 d . . . . .
H30 H 0.8563 0.8166 0.9597 0.053 Uiso 1 1 calc R U . . .
C31 C 1.0247(7) 0.7850(4) 0.5701(4) 0.0428(18) Uani 1 1 d . . . . .
H31 H 0.9933 0.8165 0.5406 0.051 Uiso 1 1 calc R U . . .
C32 C 1.1367(7) 0.7680(4) 0.5668(4) 0.050(2) Uani 1 1 d . . . . .
H32 H 1.1824 0.7870 0.5356 0.059 Uiso 1 1 calc R U . . .
C33 C 1.1840(7) 0.7220(4) 0.6100(4) 0.047(2) Uani 1 1 d . . . . .
H33 H 1.2623 0.7088 0.6085 0.057 Uiso 1 1 calc R U . . .
C34 C 1.1150(6) 0.6961(4) 0.6549(4) 0.0382(17) Uani 1 1 d . . . . .
H34 H 1.1461 0.6652 0.6852 0.046 Uiso 1 1 calc R U . . .
C35 C 0.9999(6) 0.7148(3) 0.6562(3) 0.0288(14) Uani 1 1 d . . . . .
C36 C 0.9425(6) 0.6380(3) 0.7356(3) 0.0282(14) Uani 1 1 d . . . . .
C37 C 0.9934(6) 0.5840(3) 0.7090(4) 0.0358(16) Uani 1 1 d . . . . .
H37 H 1.0217 0.5856 0.6668 0.043 Uiso 1 1 calc R U . . .
C38 C 1.0012(7) 0.5297(4) 0.7448(4) 0.0462(19) Uani 1 1 d . . . . .
H38 H 1.0383 0.4935 0.7281 0.055 Uiso 1 1 calc R U . . .
C39 C 0.9557(7) 0.5263(4) 0.8053(4) 0.047(2) Uani 1 1 d . . . . .
H39 H 0.9589 0.4880 0.8300 0.057 Uiso 1 1 calc R U . . .
C40 C 0.9055(7) 0.5805(4) 0.8285(4) 0.0417(18) Uani 1 1 d . . . . .
H40 H 0.8739 0.5789 0.8698 0.050 Uiso 1 1 calc R U . . .
Cl3 Cl 0.27031(16) 0.51511(9) 0.63509(10) 0.0431(4) Uani 1 1 d . . . . .
O1 O 0.3653(6) 0.4910(4) 0.6031(4) 0.076(2) Uani 1 1 d . . . . .
O2 O 0.1809(6) 0.5382(4) 0.5894(3) 0.082(2) Uani 1 1 d . . . . .
O3 O 0.3078(6) 0.5643(3) 0.6780(4) 0.084(2) Uani 1 1 d . . . . .
O4 O 0.2234(7) 0.4650(3) 0.6699(4) 0.086(2) Uani 1 1 d . . . . .
C41 C -0.0136(9) 0.5906(4) 0.4690(4) 0.067(3) Uani 1 1 d D . . . .
H41A H -0.0491 0.5616 0.4350 0.080 Uiso 1 1 calc R U . . .
H41B H 0.0652 0.5745 0.4823 0.080 Uiso 1 1 calc R U . . .
Cl4 Cl -0.00281(19) 0.66726(11) 0.43558(11) 0.0546(5) Uani 1 1 d D . . . .
Cl5 Cl -0.0962(2) 0.58948(14) 0.53639(13) 0.0731(7) Uani 1 1 d D . . . .
C42 C 0.1453(15) 1.0116(5) 0.5622(6) 0.160(7) Uani 1 1 d D U . . .
H42A H 0.1705 1.0492 0.5380 0.192 Uiso 0.602(6) 1 calc R U P B 1
H42B H 0.0623 1.0176 0.5690 0.192 Uiso 0.602(6) 1 calc R U P B 1
H42C H 0.0781 1.0407 0.5612 0.192 Uiso 0.398(6) 1 calc R U P B 2
H42D H 0.1953 1.0233 0.5270 0.192 Uiso 0.398(6) 1 calc R U P B 2
Cl6 Cl 0.2229(5) 1.0108(3) 0.6392(3) 0.167(2) Uani 1 1 d D . . . .
Cl7 Cl 0.1577(8) 0.9442(4) 0.5117(5) 0.148(2) Uani 0.602(6) 1 d D U P B 1
Cl7' Cl 0.1026(12) 0.9331(5) 0.5567(7) 0.148(2) Uani 0.398(6) 1 d D . P B 2
N13 N 0.3559(16) 0.9850(11) 0.4929(13) 0.082(5) Uani 0.398(6) 1 d D U P B -2
C43 C 0.5825(17) 0.9900(17) 0.5143(17) 0.082(5) Uani 0.398(6) 1 d D . P B -2
H43A H 0.6240 1.0290 0.5276 0.124 Uiso 0.398(6) 1 calc R U P B -2
H43B H 0.5982 0.9573 0.5479 0.124 Uiso 0.398(6) 1 calc R U P B -2
H43C H 0.6088 0.9750 0.4726 0.124 Uiso 0.398(6) 1 calc R U P B -2
C44 C 0.4526(17) 1.0033(14) 0.5060(16) 0.082(5) Uani 0.398(6) 1 d D . P B -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N4 2.171(6) . ?
Ru1 N7 2.199(6) . ?
Ru1 N10 2.202(6) . ?
Ru1 N1 2.220(6) . ?
Ru1 Ru2 2.2688(19) . ?
Ru1 Cl1 2.715(3) . ?
Cd1 Cl2 2.141(3) . ?
Cd1 N9 2.230(6) . ?
Cd1 N6 2.244(6) . ?
Cd1 N3 2.302(6) . ?
Cd1 N12 2.302(6) . ?
Cd1 Ru2 2.7861(17) . ?
Ru1' N3 2.155(6) . ?
Ru1' N12 2.163(6) . ?
Ru1' N9 2.199(6) . ?
Ru1' N6 2.217(6) . ?
Ru1' Ru2 2.2702(17) . ?
Ru1' Cl2 2.656(3) . ?
Cd1' Cl1 2.194(3) . ?
Cd1' N1 2.259(6) . ?
Cd1' N7 2.287(6) . ?
Cd1' N10 2.292(6) . ?
Cd1' N4 2.295(6) . ?
Cd1' Ru2 2.7884(15) . ?
Ru2 N2 2.023(5) . ?
Ru2 N8 2.029(5) . ?
Ru2 N11 2.031(5) . ?
Ru2 N5 2.031(5) . ?
N1 C5 1.349(9) . ?
N1 C1 1.352(9) . ?
N2 C6 1.378(8) . ?
N2 C5 1.394(9) . ?
N3 C10 1.356(8) . ?
N3 C6 1.361(8) . ?
N4 C15 1.349(9) . ?
N4 C11 1.355(8) . ?
N5 C16 1.379(8) . ?
N5 C15 1.404(8) . ?
N6 C20 1.343(9) . ?
N6 C16 1.361(8) . ?
N7 C21 1.355(9) . ?
N7 C25 1.365(8) . ?
N8 C26 1.382(8) . ?
N8 C25 1.387(8) . ?
N9 C30 1.346(9) . ?
N9 C26 1.354(9) . ?
N10 C31 1.360(9) . ?
N10 C35 1.361(8) . ?
N11 C36 1.381(8) . ?
N11 C35 1.385(8) . ?
N12 C40 1.344(9) . ?
N12 C36 1.353(8) . ?
C1 C2 1.359(12) . ?
C2 C3 1.387(13) . ?
C3 C4 1.376(11) . ?
C4 C5 1.403(10) . ?
C6 C7 1.396(10) . ?
C7 C8 1.363(10) . ?
C8 C9 1.383(11) . ?
C9 C10 1.346(10) . ?
C11 C12 1.363(11) . ?
C12 C13 1.390(12) . ?
C13 C14 1.373(11) . ?
C14 C15 1.392(9) . ?
C16 C17 1.399(9) . ?
C17 C18 1.358(11) . ?
C18 C19 1.397(12) . ?
C19 C20 1.369(11) . ?
C21 C22 1.378(11) . ?
C22 C23 1.368(11) . ?
C23 C24 1.373(10) . ?
C24 C25 1.401(9) . ?
C26 C27 1.401(10) . ?
C27 C28 1.404(11) . ?
C28 C29 1.363(13) . ?
C29 C30 1.373(12) . ?
C31 C32 1.352(11) . ?
C32 C33 1.394(12) . ?
C33 C34 1.378(11) . ?
C34 C35 1.391(10) . ?
C36 C37 1.410(9) . ?
C37 C38 1.357(10) . ?
C38 C39 1.388(11) . ?
C39 C40 1.382(11) . ?
Cl3 O3 1.406(7) . ?
Cl3 O4 1.406(7) . ?
Cl3 O1 1.417(7) . ?
Cl3 O2 1.425(6) . ?
C41 Cl5 1.740(7) . ?
C41 Cl4 1.762(7) . ?
C42 Cl7' 1.726(9) . ?
C42 Cl6 1.752(9) . ?
C42 Cl7 1.768(9) . ?
N13 C44 1.194(10) . ?
C43 C44 1.526(9) . ?

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
N4 Ru1 N7 87.3(2) . . ?
N4 Ru1 N10 94.8(2) . . ?
N7 Ru1 N10 172.9(2) . . ?
N4 Ru1 N1 173.5(2) . . ?
N7 Ru1 N1 87.9(2) . . ?
N10 Ru1 N1 89.4(2) . . ?
N4 Ru1 Ru2 88.46(16) . . ?
N7 Ru1 Ru2 86.89(16) . . ?
N10 Ru1 Ru2 86.38(16) . . ?
N1 Ru1 Ru2 86.86(16) . . ?
N4 Ru1 Cl1 94.56(17) . . ?
N7 Ru1 Cl1 93.87(17) . . ?
N10 Ru1 Cl1 92.74(17) . . ?
N1 Ru1 Cl1 90.18(16) . . ?
Ru2 Ru1 Cl1 176.92(13) . . ?
Cl2 Cd1 N9 106.45(17) . . ?
Cl2 Cd1 N6 107.26(17) . . ?
N9 Cd1 N6 89.4(2) . . ?
Cl2 Cd1 N3 104.95(16) . . ?
N9 Cd1 N3 84.7(2) . . ?
N6 Cd1 N3 147.6(2) . . ?
Cl2 Cd1 N12 104.93(17) . . ?
N9 Cd1 N12 148.0(2) . . ?
N6 Cd1 N12 86.9(2) . . ?
N3 Cd1 N12 81.6(2) . . ?
Cl2 Cd1 Ru2 177.28(12) . . ?
N9 Cd1 Ru2 75.81(15) . . ?
N6 Cd1 Ru2 74.10(14) . . ?
N3 Cd1 Ru2 73.58(14) . . ?
N12 Cd1 Ru2 72.67(14) . . ?
N3 Ru1' N12 88.4(2) . . ?
N3 Ru1' N9 89.0(2) . . ?
N12 Ru1' N9 174.3(2) . . ?
N3 Ru1' N6 173.9(2) . . ?
N12 Ru1' N6 91.1(2) . . ?
N9 Ru1' N6 90.9(2) . . ?
N3 Ru1' Ru2 87.90(15) . . ?
N12 Ru1' Ru2 86.56(16) . . ?
N9 Ru1' Ru2 88.26(16) . . ?
N6 Ru1' Ru2 86.02(15) . . ?
N3 Ru1' Cl2 93.65(16) . . ?
N12 Ru1' Cl2 93.45(17) . . ?
N9 Ru1' Cl2 91.80(17) . . ?
N6 Ru1' Cl2 92.43(16) . . ?
Ru2 Ru1' Cl2 178.45(11) . . ?
Cl1 Cd1' N1 104.13(17) . . ?
Cl1 Cd1' N7 107.19(16) . . ?
N1 Cd1' N7 84.9(2) . . ?
Cl1 Cd1' N10 105.70(16) . . ?
N1 Cd1' N10 86.2(2) . . ?
N7 Cd1' N10 147.1(2) . . ?
Cl1 Cd1' N4 106.99(16) . . ?
N1 Cd1' N4 148.6(2) . . ?
N7 Cd1' N4 82.4(2) . . ?
N10 Cd1' N4 89.2(2) . . ?
Cl1 Cd1' Ru2 178.37(11) . . ?
N1 Cd1' Ru2 74.56(15) . . ?
N7 Cd1' Ru2 73.77(14) . . ?
N10 Cd1' Ru2 73.34(14) . . ?
N4 Cd1' Ru2 74.39(14) . . ?
N2 Ru2 N8 87.8(2) . . ?
N2 Ru2 N11 89.7(2) . . ?
N8 Ru2 N11 177.4(2) . . ?
N2 Ru2 N5 178.5(2) . . ?
N8 Ru2 N5 90.7(2) . . ?
N11 Ru2 N5 91.8(2) . . ?
N2 Ru2 Ru1 90.01(17) . . ?
N8 Ru2 Ru1 90.15(16) . . ?
N11 Ru2 Ru1 90.56(17) . . ?
N5 Ru2 Ru1 89.93(16) . . ?
N2 Ru2 Ru1' 88.76(16) . . ?
N8 Ru2 Ru1' 88.70(16) . . ?
N11 Ru2 Ru1' 90.54(16) . . ?
N5 Ru2 Ru1' 91.27(16) . . ?
N2 Ru2 Cd1 89.69(16) . . ?
N8 Ru2 Cd1 87.24(16) . . ?
N11 Ru2 Cd1 92.04(16) . . ?
N5 Ru2 Cd1 90.30(15) . . ?
Ru1 Ru2 Cd1 177.38(8) . . ?
N2 Ru2 Cd1' 89.04(16) . . ?
N8 Ru2 Cd1' 89.74(16) . . ?
N11 Ru2 Cd1' 90.92(16) . . ?
N5 Ru2 Cd1' 90.89(15) . . ?
Ru1' Ru2 Cd1' 177.35(7) . . ?
C5 N1 C1 118.1(6) . . ?
C5 N1 Ru1 117.0(4) . . ?
C1 N1 Ru1 124.7(5) . . ?
C5 N1 Cd1' 129.3(5) . . ?
C1 N1 Cd1' 112.5(5) . . ?
C6 N2 C5 121.3(6) . . ?
C6 N2 Ru2 118.9(4) . . ?
C5 N2 Ru2 119.8(4) . . ?
C10 N3 C6 118.7(6) . . ?
C10 N3 Ru1' 124.1(5) . . ?
C6 N3 Ru1' 117.0(4) . . ?
C10 N3 Cd1 112.9(4) . . ?
C6 N3 Cd1 128.4(4) . . ?
C15 N4 C11 118.4(6) . . ?
C15 N4 Ru1 117.9(4) . . ?
C11 N4 Ru1 123.7(5) . . ?
C15 N4 Cd1' 130.2(4) . . ?
C11 N4 Cd1' 111.3(5) . . ?
C16 N5 C15 121.7(5) . . ?
C16 N5 Ru2 118.3(4) . . ?
C15 N5 Ru2 119.7(4) . . ?
C20 N6 C16 118.6(6) . . ?
C20 N6 Ru1' 123.0(5) . . ?
C16 N6 Ru1' 118.1(4) . . ?
C20 N6 Cd1 110.2(5) . . ?
C16 N6 Cd1 131.1(4) . . ?
C21 N7 C25 118.2(6) . . ?
C21 N7 Ru1 124.3(5) . . ?
C25 N7 Ru1 117.3(4) . . ?
C21 N7 Cd1' 112.9(5) . . ?
C25 N7 Cd1' 128.8(4) . . ?
C26 N8 C25 121.6(5) . . ?
C26 N8 Ru2 119.0(4) . . ?
C25 N8 Ru2 119.3(4) . . ?
C30 N9 C26 118.6(6) . . ?
C30 N9 Ru1' 124.2(5) . . ?
C26 N9 Ru1' 116.0(4) . . ?
C30 N9 Cd1 113.1(5) . . ?
C26 N9 Cd1 128.2(4) . . ?
C31 N10 C35 118.3(6) . . ?
C31 N10 Ru1 123.1(5) . . ?
C35 N10 Ru1 117.9(4) . . ?
C31 N10 Cd1' 110.8(5) . . ?
C35 N10 Cd1' 130.6(4) . . ?
C36 N11 C35 122.3(6) . . ?
C36 N11 Ru2 119.4(4) . . ?
C35 N11 Ru2 117.6(4) . . ?
C40 N12 C36 119.0(6) . . ?
C40 N12 Ru1' 122.4(5) . . ?
C36 N12 Ru1' 118.4(4) . . ?
C40 N12 Cd1 109.7(5) . . ?
C36 N12 Cd1 130.7(4) . . ?
N1 C1 C2 123.0(8) . . ?
C1 C2 C3 119.3(8) . . ?
C4 C3 C2 119.0(8) . . ?
C3 C4 C5 119.1(7) . . ?
N1 C5 N2 115.3(6) . . ?
N1 C5 C4 121.4(7) . . ?
N2 C5 C4 123.1(6) . . ?
N3 C6 N2 115.5(6) . . ?
N3 C6 C7 120.0(6) . . ?
N2 C6 C7 124.3(6) . . ?
C8 C7 C6 119.7(7) . . ?
C7 C8 C9 119.7(7) . . ?
C10 C9 C8 119.0(7) . . ?
C9 C10 N3 122.8(7) . . ?
N4 C11 C12 123.8(7) . . ?
C11 C12 C13 117.6(7) . . ?
C14 C13 C12 119.5(7) . . ?
C13 C14 C15 120.2(7) . . ?
N4 C15 C14 120.4(6) . . ?
N4 C15 N5 115.7(6) . . ?
C14 C15 N5 123.9(6) . . ?
N6 C16 N5 115.4(6) . . ?
N6 C16 C17 119.4(6) . . ?
N5 C16 C17 125.1(6) . . ?
C18 C17 C16 121.3(7) . . ?
C17 C18 C19 118.9(7) . . ?
C20 C19 C18 117.7(7) . . ?
N6 C20 C19 124.0(8) . . ?
N7 C21 C22 122.9(8) . . ?
C23 C22 C21 118.7(7) . . ?
C22 C23 C24 120.2(7) . . ?
C23 C24 C25 119.3(7) . . ?
N7 C25 N8 115.3(6) . . ?
N7 C25 C24 120.7(6) . . ?
N8 C25 C24 123.9(6) . . ?
N9 C26 N8 115.6(6) . . ?
N9 C26 C27 121.6(6) . . ?
N8 C26 C27 122.4(6) . . ?
C26 C27 C28 117.9(7) . . ?
C29 C28 C27 119.7(8) . . ?
C28 C29 C30 119.3(8) . . ?
N9 C30 C29 122.7(8) . . ?
C32 C31 N10 123.5(7) . . ?
C31 C32 C33 118.8(7) . . ?
C34 C33 C32 118.7(8) . . ?
C33 C34 C35 120.4(7) . . ?
N10 C35 N11 115.1(6) . . ?
N10 C35 C34 120.3(6) . . ?
N11 C35 C34 124.4(6) . . ?
N12 C36 N11 115.6(6) . . ?
N12 C36 C37 120.7(6) . . ?
N11 C36 C37 123.6(6) . . ?
C38 C37 C36 118.9(7) . . ?
C37 C38 C39 120.8(7) . . ?
C40 C39 C38 117.6(7) . . ?
N12 C40 C39 122.9(7) . . ?
O3 Cl3 O4 110.4(5) . . ?
O3 Cl3 O1 110.0(5) . . ?
O4 Cl3 O1 108.1(4) . . ?
O3 Cl3 O2 109.3(5) . . ?
O4 Cl3 O2 107.4(5) . . ?
O1 Cl3 O2 111.6(5) . . ?
Cl5 C41 Cl4 112.4(5) . . ?
Cl7' C42 Cl6 100.0(8) . . ?
Cl6 C42 Cl7 117.4(8) . . ?
N13 C44 C43 150(2) . . ?

_refine_diff_density_max         0.987
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.149

####################################################################### 
# 
# 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_ic18052
_database_code_depnum_ccdc_archive 'CCDC 1582140'
_audit_update_record             
;
2017-10-26 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H39 Ag Cl5 N12 O2 Ru2'
_chemical_formula_weight         1255.13

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'
Cl Cl 0.1484 0.1585 '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'
Ag Ag -0.8971 1.1015 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   19.1716(7)
_cell_length_b                   16.5217(6)
_cell_length_c                   15.6164(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.8009(11)
_cell_angle_gamma                90
_cell_volume                     4682.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9788
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      27.47

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_F_000             2492
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_min          0.186
_exptl_absorpt_coefficient_mu    1.389
_shelx_estimated_absorpt_T_min   0.741
_shelx_estimated_absorpt_T_max   0.782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6589
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19416
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.382
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5381
_reflns_number_gt                4787
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0424P)²+8.8483P] 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         5381
_refine_ls_number_parameters     319
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0783
_refine_ls_wR_factor_gt          0.0753
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.077
_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
Ru1 Ru 0.5000 0.90902(2) 0.2500 0.01678(8) Uani 1 2 d S T P . .
Ru2 Ru 0.5000 0.77100(2) 0.2500 0.01431(8) Uani 1 2 d S T P . .
Ag1 Ag 0.5000 0.60239(2) 0.2500 0.02519(8) Uani 1 2 d S T P . .
Cl1 Cl 0.5000 0.44863(6) 0.2500 0.0370(2) Uani 1 2 d S T P . .
O1 O 0.5000 1.03980(18) 0.2500 0.0412(7) Uani 1 2 d S T P . .
O2 O 0.4319(4) 1.1184(4) 0.2903(5) 0.085(2) Uani 0.5 1 d . . P A -1
N1 N 0.55861(11) 0.90418(12) 0.15821(14) 0.0195(4) Uani 1 1 d . . . . .
N2 N 0.58897(11) 0.77181(12) 0.20493(14) 0.0180(4) Uani 1 1 d . . . . .
N3 N 0.61713(12) 0.63656(13) 0.23877(14) 0.0229(4) Uani 1 1 d . . . . .
N4 N 0.60209(11) 0.90469(12) 0.35110(14) 0.0191(4) Uani 1 1 d . . . . .
N5 N 0.57016(11) 0.77530(12) 0.38145(13) 0.0189(4) Uani 1 1 d . . . . .
N6 N 0.55679(11) 0.63968(13) 0.41218(14) 0.0229(4) Uani 1 1 d . . . . .
C1 C 0.56154(14) 0.96858(16) 0.10567(18) 0.0263(5) Uani 1 1 d . . . . .
H1 H 0.5337 1.0155 0.1086 0.032 Uiso 1 1 calc R U . . .
C2 C 0.60295(15) 0.96920(18) 0.04827(19) 0.0315(6) Uani 1 1 d . . . . .
H2 H 0.6047 1.0158 0.0134 0.038 Uiso 1 1 calc R U . . .
C3 C 0.64228(16) 0.89973(18) 0.0426(2) 0.0318(6) Uani 1 1 d . . . . .
H3 H 0.6711 0.8984 0.0032 0.038 Uiso 1 1 calc R U . . .
C4 C 0.63937(14) 0.83331(16) 0.09386(18) 0.0253(5) Uani 1 1 d . . . . .
H4 H 0.6654 0.7855 0.0893 0.030 Uiso 1 1 calc R U . . .
C5 C 0.59743(13) 0.83603(15) 0.15381(16) 0.0195(5) Uani 1 1 d . . . . .
C6 C 0.64211(13) 0.71082(16) 0.23023(15) 0.0196(5) Uani 1 1 d . . . . .
C7 C 0.71797(15) 0.72627(18) 0.25147(18) 0.0278(6) Uani 1 1 d . . . . .
H7 H 0.7355 0.7799 0.2502 0.033 Uiso 1 1 calc R U . . .
C8 C 0.76663(16) 0.6619(2) 0.27423(19) 0.0345(7) Uani 1 1 d . . . . .
H8 H 0.8179 0.6708 0.2867 0.041 Uiso 1 1 calc R U . . .
C9 C 0.74038(16) 0.5849(2) 0.27869(19) 0.0360(7) Uani 1 1 d . . . . .
H9 H 0.7728 0.5397 0.2922 0.043 Uiso 1 1 calc R U . . .
C10 C 0.66560(16) 0.57502(17) 0.26303(18) 0.0295(6) Uani 1 1 d . . . . .
H10 H 0.6477 0.5226 0.2697 0.035 Uiso 1 1 calc R U . . .
C11 C 0.65285(14) 0.96398(16) 0.35976(18) 0.0248(5) Uani 1 1 d . . . . .
H11 H 0.6402 1.0093 0.3203 0.030 Uiso 1 1 calc R U . . .
C12 C 0.72159(14) 0.96114(17) 0.42306(19) 0.0299(6) Uani 1 1 d . . . . .
H12 H 0.7562 1.0032 0.4269 0.036 Uiso 1 1 calc R U . . .
C13 C 0.73952(14) 0.89520(18) 0.48160(19) 0.0295(6) Uani 1 1 d . . . . .
H13 H 0.7865 0.8925 0.5269 0.035 Uiso 1 1 calc R U . . .
C14 C 0.68909(14) 0.83394(17) 0.47374(18) 0.0249(5) Uani 1 1 d . . . . .
H14 H 0.7006 0.7895 0.5144 0.030 Uiso 1 1 calc R U . . .
C15 C 0.61976(13) 0.83782(15) 0.40426(16) 0.0193(5) Uani 1 1 d . . . . .
C16 C 0.57089(13) 0.71493(16) 0.44449(16) 0.0204(5) Uani 1 1 d . . . . .
C17 C 0.58215(16) 0.73219(18) 0.53571(18) 0.0295(6) Uani 1 1 d . . . . .
H17 H 0.5883 0.7865 0.5569 0.035 Uiso 1 1 calc R U . . .
C18 C 0.58421(16) 0.6692(2) 0.59435(19) 0.0367(7) Uani 1 1 d . . . . .
H18 H 0.5930 0.6795 0.6568 0.044 Uiso 1 1 calc R U . . .
C19 C 0.57333(16) 0.5907(2) 0.5617(2) 0.0364(7) Uani 1 1 d . . . . .
H19 H 0.5766 0.5462 0.6013 0.044 Uiso 1 1 calc R U . . .
C20 C 0.55766(15) 0.57925(18) 0.4701(2) 0.0313(6) Uani 1 1 d . . . . .
H20 H 0.5469 0.5260 0.4467 0.038 Uiso 1 1 calc R U . . .
C21 C 0.4850(3) 1.1078(3) 0.2620(5) 0.0346(15) Uani 0.5 1 d . . P A -1
C22 C 0.5135(5) 1.1778(4) 0.2236(8) 0.068(3) Uani 0.5 1 d . . P A -1
H22A H 0.5668 1.1824 0.2533 0.101 Uiso 0.5 1 calc R U P A -1
H22B H 0.4893 1.2275 0.2337 0.101 Uiso 0.5 1 calc R U P A -1
H22C H 0.5032 1.1696 0.1586 0.101 Uiso 0.5 1 calc R U P A -1
C23 C 0.3981(2) 0.3206(3) 0.0791(3) 0.0619(11) Uani 1 1 d D . . . .
H23A H 0.4320 0.2773 0.0733 0.074 Uiso 0.824(5) 1 calc R U P B 1
H23B H 0.4266 0.3581 0.1271 0.074 Uiso 0.824(5) 1 calc R U P B 1
H23C H 0.4437 0.3450 0.1205 0.074 Uiso 0.176(5) 1 calc R U P B 2
H23D H 0.4075 0.2631 0.0689 0.074 Uiso 0.176(5) 1 calc R U P B 2
Cl2 Cl 0.36669(6) 0.37418(6) -0.02403(7) 0.0632(3) Uani 1 1 d . . . . .
Cl3 Cl 0.32785(8) 0.27705(19) 0.11246(12) 0.0838(7) Uani 0.824(5) 1 d D . P B 1
Cl3' Cl 0.3236(4) 0.3307(9) 0.1226(6) 0.0838(7) Uani 0.176(5) 1 d D . P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N4 2.083(2) 2_655 ?
Ru1 N4 2.083(2) . ?
Ru1 N1 2.088(2) . ?
Ru1 N1 2.088(2) 2_655 ?
Ru1 O1 2.161(3) . ?
Ru1 Ru2 2.2803(4) . ?
Ru2 N2 2.0441(19) 2_655 ?
Ru2 N2 2.0442(19) . ?
Ru2 N5 2.061(2) 2_655 ?
Ru2 N5 2.061(2) . ?
Ru2 Ag1 2.7858(4) . ?
Ag1 N3 2.376(2) . ?
Ag1 N3 2.376(2) 2_655 ?
Ag1 N6 2.490(2) 2_655 ?
Ag1 N6 2.490(2) . ?
Ag1 Cl1 2.5403(10) . ?
O1 C21 1.189(6) . ?
O2 C21 1.248(7) . ?
N1 C1 1.356(3) . ?
N1 C5 1.364(3) . ?
N2 C5 1.369(3) . ?
N2 C6 1.396(3) . ?
N3 C6 1.339(3) . ?
N3 C10 1.347(3) . ?
N4 C11 1.357(3) . ?
N4 C15 1.358(3) . ?
N5 C15 1.371(3) . ?
N5 C16 1.398(3) . ?
N6 C16 1.336(3) . ?
N6 C20 1.344(3) . ?
C1 C2 1.376(4) . ?
C2 C3 1.392(4) . ?
C3 C4 1.370(4) . ?
C4 C5 1.418(3) . ?
C6 C7 1.407(4) . ?
C7 C8 1.383(4) . ?
C8 C9 1.379(5) . ?
C9 C10 1.384(4) . ?
C11 C12 1.370(4) . ?
C12 C13 1.392(4) . ?
C13 C14 1.378(4) . ?
C14 C15 1.421(3) . ?
C16 C17 1.400(4) . ?
C17 C18 1.379(4) . ?
C18 C19 1.383(5) . ?
C19 C20 1.377(4) . ?
C21 C22 1.485(9) . ?
C23 Cl3 1.749(4) . ?
C23 Cl2 1.765(4) . ?
C23 Cl3' 1.776(7) . ?

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
N4 Ru1 N4 176.07(11) 2_655 . ?
N4 Ru1 N1 93.46(8) 2_655 . ?
N4 Ru1 N1 86.38(8) . . ?
N4 Ru1 N1 86.38(8) 2_655 2_655 ?
N4 Ru1 N1 93.47(8) . 2_655 ?
N1 Ru1 N1 175.62(11) . 2_655 ?
N4 Ru1 O1 91.97(5) 2_655 . ?
N4 Ru1 O1 91.97(5) . . ?
N1 Ru1 O1 92.19(5) . . ?
N1 Ru1 O1 92.19(5) 2_655 . ?
N4 Ru1 Ru2 88.03(5) 2_655 . ?
N4 Ru1 Ru2 88.03(5) . . ?
N1 Ru1 Ru2 87.81(5) . . ?
N1 Ru1 Ru2 87.81(5) 2_655 . ?
O1 Ru1 Ru2 180.0 . . ?
N2 Ru2 N2 179.25(11) 2_655 . ?
N2 Ru2 N5 89.63(8) 2_655 2_655 ?
N2 Ru2 N5 90.34(8) . 2_655 ?
N2 Ru2 N5 90.34(8) 2_655 . ?
N2 Ru2 N5 89.63(8) . . ?
N5 Ru2 N5 176.05(12) 2_655 . ?
N2 Ru2 Ru1 89.63(6) 2_655 . ?
N2 Ru2 Ru1 89.62(6) . . ?
N5 Ru2 Ru1 88.03(6) 2_655 . ?
N5 Ru2 Ru1 88.02(6) . . ?
N2 Ru2 Ag1 90.37(6) 2_655 . ?
N2 Ru2 Ag1 90.38(6) . . ?
N5 Ru2 Ag1 91.97(6) 2_655 . ?
N5 Ru2 Ag1 91.98(6) . . ?
Ru1 Ru2 Ag1 180.0 . . ?
N3 Ag1 N3 152.51(10) . 2_655 ?
N3 Ag1 N6 88.85(7) . 2_655 ?
N3 Ag1 N6 84.40(7) 2_655 2_655 ?
N3 Ag1 N6 84.40(7) . . ?
N3 Ag1 N6 88.85(7) 2_655 . ?
N6 Ag1 N6 151.35(10) 2_655 . ?
N3 Ag1 Cl1 103.75(5) . . ?
N3 Ag1 Cl1 103.74(5) 2_655 . ?
N6 Ag1 Cl1 104.32(5) 2_655 . ?
N6 Ag1 Cl1 104.32(5) . . ?
N3 Ag1 Ru2 76.25(5) . . ?
N3 Ag1 Ru2 76.26(5) 2_655 . ?
N6 Ag1 Ru2 75.68(5) 2_655 . ?
N6 Ag1 Ru2 75.68(5) . . ?
Cl1 Ag1 Ru2 180.0 . . ?
C21 O1 Ru1 160.8(3) . . ?
C1 N1 C5 119.2(2) . . ?
C1 N1 Ru1 121.45(17) . . ?
C5 N1 Ru1 119.30(16) . . ?
C5 N2 C6 120.8(2) . . ?
C5 N2 Ru2 118.35(16) . . ?
C6 N2 Ru2 120.77(16) . . ?
C6 N3 C10 118.9(2) . . ?
C6 N3 Ag1 127.00(16) . . ?
C10 N3 Ag1 112.50(18) . . ?
C11 N4 C15 119.8(2) . . ?
C11 N4 Ru1 121.30(17) . . ?
C15 N4 Ru1 118.67(16) . . ?
C15 N5 C16 120.4(2) . . ?
C15 N5 Ru2 117.40(16) . . ?
C16 N5 Ru2 122.13(16) . . ?
C16 N6 C20 118.7(2) . . ?
C16 N6 Ag1 125.67(16) . . ?
C20 N6 Ag1 114.05(18) . . ?
N1 C1 C2 123.1(3) . . ?
C1 C2 C3 118.3(3) . . ?
C4 C3 C2 119.9(3) . . ?
C3 C4 C5 120.0(2) . . ?
N1 C5 N2 116.2(2) . . ?
N1 C5 C4 119.6(2) . . ?
N2 C5 C4 124.0(2) . . ?
N3 C6 N2 115.9(2) . . ?
N3 C6 C7 121.2(2) . . ?
N2 C6 C7 122.7(2) . . ?
C8 C7 C6 118.8(3) . . ?
C9 C8 C7 119.7(3) . . ?
C8 C9 C10 118.3(3) . . ?
N3 C10 C9 122.8(3) . . ?
N4 C11 C12 122.7(3) . . ?
C11 C12 C13 118.5(2) . . ?
C14 C13 C12 119.9(2) . . ?
C13 C14 C15 119.5(3) . . ?
N4 C15 N5 116.0(2) . . ?
N4 C15 C14 119.4(2) . . ?
N5 C15 C14 124.4(2) . . ?
N6 C16 N5 116.3(2) . . ?
N6 C16 C17 121.3(2) . . ?
N5 C16 C17 122.3(2) . . ?
C18 C17 C16 119.0(3) . . ?
C17 C18 C19 119.6(3) . . ?
C20 C19 C18 117.9(3) . . ?
N6 C20 C19 123.3(3) . . ?
O1 C21 O2 117.0(5) . . ?
O1 C21 C22 122.2(5) . . ?
O2 C21 C22 118.9(6) . . ?
Cl3 C23 Cl2 114.2(2) . . ?
Cl2 C23 Cl3' 102.8(4) . . ?

_refine_diff_density_max         0.712
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.089

####################################################################### 
# 
# 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_ic18064_sq
_database_code_depnum_ccdc_archive 'CCDC 1582142'
_audit_update_record             
;
2017-10-26 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H36 Cl6 F6 Ir N12 P Ru2'
_chemical_formula_weight         1460.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 '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                   11.4236(3)
_cell_length_b                   21.3206(6)
_cell_length_c                   20.5318(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.9580(9)
_cell_angle_gamma                90
_cell_volume                     4994.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9980
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      27.49

_exptl_crystal_description       rod
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_F_000             2832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    3.677
_shelx_estimated_absorpt_T_min   0.354
_shelx_estimated_absorpt_T_max   0.591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6201
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37341
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.295
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11446
_reflns_number_gt                10208
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0178P)²+36.7096P] 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         11446
_refine_ls_number_parameters     663
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.0872
_refine_ls_wR_factor_gt          0.0844
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
M1 Ir -0.32396(2) 0.27851(2) 0.66731(2) 0.01445(8) Uani 0.5232(14) 1 d . . P A
1
M2 Ru -0.27224(2) 0.20039(2) 0.87834(2) 0.01585(8) Uani 0.5232(14) 1 d . . P A
1
M1' Ru -0.32396(2) 0.27851(2) 0.66731(2) 0.01445(8) Uani 0.4768(14) 1 d . . P A
2
M2' Ir -0.27224(2) 0.20039(2) 0.87834(2) 0.01585(8) Uani 0.4768(14) 1 d . . P A
2
Ru2 Ru -0.30359(4) 0.24985(2) 0.77769(2) 0.01900(9) Uani 1 1 d . . . . .
Cl1 Cl -0.35003(11) 0.32139(6) 0.55531(6) 0.0255(3) Uani 1 1 d . . . . .
Cl2 Cl -0.25743(11) 0.15868(6) 0.99094(5) 0.0252(2) Uani 1 1 d . . . . .
N1 N -0.3541(3) 0.12092(18) 0.84127(18) 0.0185(8) Uani 1 1 d . . . . .
N2 N -0.4316(3) 0.18431(18) 0.75806(19) 0.0193(8) Uani 1 1 d . . . . .
N3 N -0.4949(3) 0.24306(18) 0.66732(18) 0.0180(8) Uani 1 1 d . . . . .
N4 N -0.1845(4) 0.28559(18) 0.90452(18) 0.0186(8) Uani 1 1 d . . . . .
N5 N -0.1711(4) 0.30949(18) 0.79425(18) 0.0203(8) Uani 1 1 d . . . . .
N6 N -0.1516(3) 0.31309(18) 0.68268(18) 0.0165(8) Uani 1 1 d . . . . .
N7 N -0.4438(3) 0.23985(18) 0.89175(18) 0.0181(8) Uani 1 1 d . . . . .
N8 N -0.4223(4) 0.30927(19) 0.80618(19) 0.0207(8) Uani 1 1 d . . . . .
N9 N -0.3932(3) 0.36198(18) 0.70875(19) 0.0183(8) Uani 1 1 d . . . . .
N10 N -0.1136(4) 0.16567(19) 0.85179(19) 0.0195(8) Uani 1 1 d . . . . .
N11 N -0.1863(4) 0.18230(18) 0.74493(18) 0.0188(8) Uani 1 1 d . . . . .
N12 N -0.2655(3) 0.19226(19) 0.63862(19) 0.0191(8) Uani 1 1 d . . . . .
C1 C -0.3332(5) 0.0633(2) 0.8676(2) 0.0242(10) Uani 1 1 d . . . . .
H1 H -0.2826 0.0602 0.9056 0.029 Uiso 1 1 calc R U . . .
C2 C -0.3819(5) 0.0096(3) 0.8416(3) 0.0332(13) Uani 1 1 d . . . . .
H2 H -0.3651 -0.0300 0.8610 0.040 Uiso 1 1 calc R U . . .
C3 C -0.4570(6) 0.0146(3) 0.7858(3) 0.0364(14) Uani 1 1 d . . . . .
H3 H -0.4939 -0.0217 0.7675 0.044 Uiso 1 1 calc R U . . .
C4 C -0.4769(5) 0.0722(3) 0.7578(3) 0.0312(12) Uani 1 1 d . . . . .
H4 H -0.5264 0.0757 0.7194 0.037 Uiso 1 1 calc R U . . .
C5 C -0.4246(4) 0.1260(2) 0.7857(2) 0.0203(10) Uani 1 1 d . . . . .
C6 C -0.5221(4) 0.2015(2) 0.7145(2) 0.0193(9) Uani 1 1 d . . . . .
C7 C -0.6390(5) 0.1838(3) 0.7213(3) 0.0328(13) Uani 1 1 d . . . . .
H7 H -0.6578 0.1549 0.7544 0.039 Uiso 1 1 calc R U . . .
C8 C -0.7264(5) 0.2081(3) 0.6803(3) 0.0349(13) Uani 1 1 d . . . . .
H8 H -0.8057 0.1964 0.6849 0.042 Uiso 1 1 calc R U . . .
C9 C -0.6973(4) 0.2500(3) 0.6322(2) 0.0275(11) Uani 1 1 d . . . . .
H9 H -0.7562 0.2668 0.6029 0.033 Uiso 1 1 calc R U . . .
C10 C -0.5821(4) 0.2668(2) 0.6277(2) 0.0200(9) Uani 1 1 d . . . . .
H10 H -0.5628 0.2964 0.5953 0.024 Uiso 1 1 calc R U . . .
C11 C -0.1673(5) 0.3015(2) 0.9684(2) 0.0265(11) Uani 1 1 d . . . . .
H11 H -0.1930 0.2733 1.0005 0.032 Uiso 1 1 calc R U . . .
C12 C -0.1144(5) 0.3565(3) 0.9887(3) 0.0336(13) Uani 1 1 d . . . . .
H12 H -0.1022 0.3653 1.0339 0.040 Uiso 1 1 calc R U . . .
C13 C -0.0795(5) 0.3986(3) 0.9430(3) 0.0341(13) Uani 1 1 d . . . . .
H13 H -0.0438 0.4371 0.9561 0.041 Uiso 1 1 calc R U . . .
C14 C -0.0971(5) 0.3841(3) 0.8776(3) 0.0287(11) Uani 1 1 d . . . . .
H14 H -0.0753 0.4133 0.8454 0.034 Uiso 1 1 calc R U . . .
C15 C -0.1468(4) 0.3267(2) 0.8589(2) 0.0201(9) Uani 1 1 d . . . . .
C16 C -0.1011(4) 0.3235(2) 0.7436(2) 0.0196(9) Uani 1 1 d . . . . .
C17 C 0.0165(4) 0.3424(2) 0.7516(2) 0.0237(10) Uani 1 1 d . . . . .
H17 H 0.0510 0.3486 0.7942 0.028 Uiso 1 1 calc R U . . .
C18 C 0.0815(5) 0.3520(3) 0.6985(3) 0.0288(11) Uani 1 1 d . . . . .
H18 H 0.1607 0.3654 0.7039 0.035 Uiso 1 1 calc R U . . .
C19 C 0.0297(4) 0.3418(3) 0.6360(3) 0.0261(11) Uani 1 1 d . . . . .
H19 H 0.0729 0.3484 0.5982 0.031 Uiso 1 1 calc R U . . .
C20 C -0.0841(4) 0.3221(2) 0.6306(2) 0.0225(10) Uani 1 1 d . . . . .
H20 H -0.1182 0.3143 0.5882 0.027 Uiso 1 1 calc R U . . .
C21 C -0.5131(5) 0.2114(2) 0.9346(2) 0.0264(11) Uani 1 1 d . . . . .
H21 H -0.4803 0.1786 0.9610 0.032 Uiso 1 1 calc R U . . .
C22 C -0.6284(5) 0.2274(3) 0.9418(3) 0.0304(12) Uani 1 1 d . . . . .
H22 H -0.6739 0.2058 0.9720 0.036 Uiso 1 1 calc R U . . .
C23 C -0.6771(5) 0.2758(3) 0.9039(3) 0.0330(12) Uani 1 1 d . . . . .
H23 H -0.7559 0.2885 0.9087 0.040 Uiso 1 1 calc R U . . .
C24 C -0.6093(5) 0.3051(3) 0.8595(3) 0.0269(11) Uani 1 1 d . . . . .
H24 H -0.6419 0.3376 0.8326 0.032 Uiso 1 1 calc R U . . .
C25 C -0.4932(4) 0.2871(2) 0.8538(2) 0.0208(10) Uani 1 1 d . . . . .
C26 C -0.4391(4) 0.3627(2) 0.7693(2) 0.0199(9) Uani 1 1 d . . . . .
C27 C -0.4929(5) 0.4170(2) 0.7921(3) 0.0266(11) Uani 1 1 d . . . . .
H27 H -0.5245 0.4172 0.8339 0.032 Uiso 1 1 calc R U . . .
C28 C -0.4997(5) 0.4694(2) 0.7542(3) 0.0292(11) Uani 1 1 d . . . . .
H28 H -0.5384 0.5057 0.7690 0.035 Uiso 1 1 calc R U . . .
C29 C -0.4499(5) 0.4697(2) 0.6935(3) 0.0304(12) Uani 1 1 d . . . . .
H29 H -0.4516 0.5062 0.6670 0.036 Uiso 1 1 calc R U . . .
C30 C -0.3984(5) 0.4154(2) 0.6734(2) 0.0266(11) Uani 1 1 d . . . . .
H30 H -0.3643 0.4154 0.6322 0.032 Uiso 1 1 calc R U . . .
C31 C -0.0236(4) 0.1521(2) 0.8954(2) 0.0235(10) Uani 1 1 d . . . . .
H31 H -0.0348 0.1580 0.9405 0.028 Uiso 1 1 calc R U . . .
C32 C 0.0832(5) 0.1301(3) 0.8769(3) 0.0305(12) Uani 1 1 d . . . . .
H32 H 0.1442 0.1203 0.9085 0.037 Uiso 1 1 calc R U . . .
C33 C 0.0992(4) 0.1225(3) 0.8107(3) 0.0287(11) Uani 1 1 d . . . . .
H33 H 0.1714 0.1068 0.7965 0.034 Uiso 1 1 calc R U . . .
C34 C 0.0103(4) 0.1380(2) 0.7655(3) 0.0233(10) Uani 1 1 d . . . . .
H34 H 0.0218 0.1336 0.7202 0.028 Uiso 1 1 calc R U . . .
C35 C -0.0967(4) 0.1600(2) 0.7863(2) 0.0167(9) Uani 1 1 d . . . . .
C36 C -0.2093(4) 0.1556(2) 0.6844(2) 0.0200(9) Uani 1 1 d . . . . .
C37 C -0.1888(5) 0.0918(2) 0.6710(3) 0.0268(11) Uani 1 1 d . . . . .
H37 H -0.1515 0.0657 0.7034 0.032 Uiso 1 1 calc R U . . .
C38 C -0.2231(5) 0.0674(3) 0.6110(3) 0.0368(14) Uani 1 1 d . . . . .
H38 H -0.2093 0.0244 0.6017 0.044 Uiso 1 1 calc R U . . .
C39 C -0.2780(5) 0.1059(3) 0.5638(3) 0.0379(14) Uani 1 1 d . . . . .
H39 H -0.3006 0.0900 0.5218 0.046 Uiso 1 1 calc R U . . .
C40 C -0.2987(5) 0.1672(3) 0.5795(2) 0.0277(11) Uani 1 1 d . . . . .
H40 H -0.3378 0.1933 0.5479 0.033 Uiso 1 1 calc R U . . .
P1 P -0.71111(14) -0.01339(9) 0.62738(8) 0.0405(4) Uani 1 1 d D . . . .
F1 F -0.687(3) 0.0001(15) 0.5535(7) 0.054(3) Uani 0.5232(14) 1 d D U P A 1
F2 F -0.5765(7) -0.0130(9) 0.6516(7) 0.038(3) Uani 0.5232(14) 1 d D U P A 1
F3 F -0.695(3) -0.0867(5) 0.6137(11) 0.070(3) Uani 0.5232(14) 1 d D U P A 1
F4 F -0.8511(6) -0.0085(5) 0.6182(6) 0.048(2) Uani 0.5232(14) 1 d D U P A 1
F5 F -0.7160(11) 0.0621(4) 0.6328(6) 0.068(3) Uani 0.5232(14) 1 d D U P A 1
F6 F -0.7202(9) -0.0174(5) 0.7035(3) 0.067(2) Uani 0.5232(14) 1 d D U P A 1
F1' F -0.699(4) 0.0091(17) 0.5548(7) 0.054(3) Uani 0.4768(14) 1 d D . P A 2
F2' F -0.5732(8) -0.0027(10) 0.6359(8) 0.038(3) Uani 0.4768(14) 1 d D . P A 2
F3' F -0.685(3) -0.0828(6) 0.5999(12) 0.070(3) Uani 0.4768(14) 1 d D . P A 2
F4' F -0.8430(7) -0.0299(6) 0.6019(6) 0.048(2) Uani 0.4768(14) 1 d D . P A 2
F5' F -0.7394(12) 0.0506(5) 0.6585(6) 0.068(3) Uani 0.4768(14) 1 d D . P A 2
F6' F -0.7379(10) -0.0544(5) 0.6914(4) 0.067(2) Uani 0.4768(14) 1 d D . P A 2
Cl3 Cl 0.02572(16) 0.17411(10) 0.56503(9) 0.0547(4) Uani 1 1 d D . . . .
C41 C 0.0219(11) 0.0988(4) 0.5274(5) 0.070(3) Uani 0.756(3) 1 d D U P B 1
H41A H 0.0513 0.0675 0.5599 0.085 Uiso 0.756(3) 1 calc R U P B 1
H41B H -0.0608 0.0882 0.5154 0.085 Uiso 0.756(3) 1 calc R U P B 1
Cl4 Cl 0.1022(3) 0.09189(13) 0.45844(12) 0.0578(6) Uani 0.756(3) 1 d D . P B 1
C41' C 0.091(3) 0.1026(10) 0.5487(11) 0.070(3) Uani 0.244(3) 1 d D . P B 2
H41C H 0.0794 0.0718 0.5839 0.085 Uiso 0.244(3) 1 calc R U P B 2
H41D H 0.1762 0.1075 0.5429 0.085 Uiso 0.244(3) 1 calc R U P B 2
Cl4' Cl 0.0163(8) 0.0801(4) 0.4758(4) 0.0578(6) Uani 0.244(3) 1 d D . P B 2
C42 C -0.3522(8) 0.0144(4) 1.0604(4) 0.089(3) Uani 1 1 d D U . . .
H42A H -0.3253 0.0501 1.0342 0.106 Uiso 0.756(3) 1 calc R U P B 1
H42B H -0.4356 0.0219 1.0688 0.106 Uiso 0.756(3) 1 calc R U P B 1
H42C H -0.4189 0.0398 1.0746 0.106 Uiso 0.244(3) 1 calc R U P B 2
H42D H -0.3325 0.0295 1.0166 0.106 Uiso 0.244(3) 1 calc R U P B 2
Cl5 Cl -0.2716(4) 0.0139(2) 1.13491(19) 0.0970(14) Uani 0.756(3) 1 d D U P B 1
Cl6 Cl -0.3428(5) -0.05418(18) 1.0138(2) 0.1106(15) Uani 0.756(3) 1 d D U P B 1
Cl5' Cl -0.2311(11) 0.0265(7) 1.1150(7) 0.0970(14) Uani 0.244(3) 1 d D . P B 2
Cl6' Cl -0.3949(14) -0.0631(4) 1.0546(7) 0.1106(15) Uani 0.244(3) 1 d D . P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
M1 N12 2.053(4) . ?
M1 N3 2.094(4) . ?
M1 N6 2.110(4) . ?
M1 N9 2.141(4) . ?
M1 Ru2 2.3472(4) . ?
M1 Cl1 2.4782(11) . ?
M2 N10 2.057(4) . ?
M2 N1 2.062(4) . ?
M2 N4 2.130(4) . ?
M2 N7 2.163(4) . ?
M2 Ru2 2.3312(4) . ?
M2 Cl2 2.4746(11) . ?
M1' N12 2.053(4) . ?
M1' N3 2.094(4) . ?
M1' N6 2.110(4) . ?
M1' N9 2.141(4) . ?
M1' Ru2 2.3472(4) . ?
M1' Cl1 2.4782(11) . ?
M2' N10 2.057(4) . ?
M2' N1 2.062(4) . ?
M2' N4 2.130(4) . ?
M2' N7 2.163(4) . ?
M2' Ru2 2.3312(4) . ?
M2' Cl2 2.4746(11) . ?
Ru2 N8 1.967(4) . ?
Ru2 N5 1.993(4) . ?
Ru2 N2 2.048(4) . ?
Ru2 N11 2.101(4) . ?
N1 C1 1.358(6) . ?
N1 C5 1.367(6) . ?
N2 C5 1.368(6) . ?
N2 C6 1.380(6) . ?
N3 C10 1.352(6) . ?
N3 C6 1.361(6) . ?
N4 C11 1.360(6) . ?
N4 C15 1.368(6) . ?
N5 C16 1.377(6) . ?
N5 C15 1.391(6) . ?
N6 C20 1.364(6) . ?
N6 C16 1.368(6) . ?
N7 C21 1.356(6) . ?
N7 C25 1.376(6) . ?
N8 C26 1.376(6) . ?
N8 C25 1.385(6) . ?
N9 C30 1.349(6) . ?
N9 C26 1.373(6) . ?
N10 C31 1.359(6) . ?
N10 C35 1.374(6) . ?
N11 C35 1.380(6) . ?
N11 C36 1.380(6) . ?
N12 C36 1.358(6) . ?
N12 C40 1.361(6) . ?
C1 C2 1.369(7) . ?
C2 C3 1.399(8) . ?
C3 C4 1.369(8) . ?
C4 C5 1.401(7) . ?
C6 C7 1.401(7) . ?
C7 C8 1.374(8) . ?
C8 C9 1.384(8) . ?
C9 C10 1.372(7) . ?
C11 C12 1.373(7) . ?
C12 C13 1.373(8) . ?
C13 C14 1.382(7) . ?
C14 C15 1.395(7) . ?
C16 C17 1.404(7) . ?
C17 C18 1.366(7) . ?
C18 C19 1.403(8) . ?
C19 C20 1.365(7) . ?
C21 C22 1.376(8) . ?
C22 C23 1.391(8) . ?
C23 C24 1.376(7) . ?
C24 C25 1.391(7) . ?
C26 C27 1.403(7) . ?
C27 C28 1.360(7) . ?
C28 C29 1.397(7) . ?
C29 C30 1.371(7) . ?
C31 C32 1.379(8) . ?
C32 C33 1.391(8) . ?
C33 C34 1.379(7) . ?
C34 C35 1.396(7) . ?
C36 C37 1.410(7) . ?
C37 C38 1.377(7) . ?
C38 C39 1.393(9) . ?
C39 C40 1.369(8) . ?
P1 F5' 1.547(8) . ?
P1 F6 1.574(7) . ?
P1 F1' 1.578(9) . ?
P1 F1 1.582(8) . ?
P1 F2 1.592(8) . ?
P1 F2' 1.593(8) . ?
P1 F3 1.600(8) . ?
P1 F4 1.604(7) . ?
P1 F4' 1.609(8) . ?
P1 F5 1.614(8) . ?
P1 F3' 1.616(9) . ?
P1 F6' 1.622(7) . ?
Cl3 C41' 1.739(10) . ?
Cl3 C41 1.781(8) . ?
C41 Cl4 1.733(8) . ?
C41' Cl4' 1.752(10) . ?
C42 Cl6' 1.725(8) . ?
C42 Cl5 1.745(7) . ?
C42 Cl6 1.753(7) . ?
C42 Cl5' 1.755(9) . ?

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
N12 M1 N3 89.65(16) . . ?
N12 M1 N6 92.36(15) . . ?
N3 M1 N6 171.40(14) . . ?
N12 M1 N9 172.14(15) . . ?
N3 M1 N9 86.36(15) . . ?
N6 M1 N9 90.62(15) . . ?
N12 M1 Ru2 91.51(11) . . ?
N3 M1 Ru2 87.25(10) . . ?
N6 M1 Ru2 84.34(10) . . ?
N9 M1 Ru2 81.54(10) . . ?
N12 M1 Cl1 95.13(11) . . ?
N3 M1 Cl1 93.77(11) . . ?
N6 M1 Cl1 94.38(11) . . ?
N9 M1 Cl1 91.89(11) . . ?
Ru2 M1 Cl1 173.28(3) . . ?
N10 M2 N1 89.73(16) . . ?
N10 M2 N4 87.95(16) . . ?
N1 M2 N4 172.96(15) . . ?
N10 M2 N7 171.88(14) . . ?
N1 M2 N7 88.29(15) . . ?
N4 M2 N7 93.09(15) . . ?
N10 M2 Ru2 91.43(11) . . ?
N1 M2 Ru2 89.92(10) . . ?
N4 M2 Ru2 83.49(10) . . ?
N7 M2 Ru2 80.69(10) . . ?
N10 M2 Cl2 95.72(11) . . ?
N1 M2 Cl2 93.29(11) . . ?
N4 M2 Cl2 93.56(11) . . ?
N7 M2 Cl2 92.26(10) . . ?
Ru2 M2 Cl2 172.17(3) . . ?
N12 M1' N3 89.65(16) . . ?
N12 M1' N6 92.36(15) . . ?
N3 M1' N6 171.40(14) . . ?
N12 M1' N9 172.14(15) . . ?
N3 M1' N9 86.36(15) . . ?
N6 M1' N9 90.62(15) . . ?
N12 M1' Ru2 91.51(11) . . ?
N3 M1' Ru2 87.25(10) . . ?
N6 M1' Ru2 84.34(10) . . ?
N9 M1' Ru2 81.54(10) . . ?
N12 M1' Cl1 95.13(11) . . ?
N3 M1' Cl1 93.77(11) . . ?
N6 M1' Cl1 94.38(11) . . ?
N9 M1' Cl1 91.89(11) . . ?
Ru2 M1' Cl1 173.28(3) . . ?
N10 M2' N1 89.73(16) . . ?
N10 M2' N4 87.95(16) . . ?
N1 M2' N4 172.96(15) . . ?
N10 M2' N7 171.88(14) . . ?
N1 M2' N7 88.29(15) . . ?
N4 M2' N7 93.09(15) . . ?
N10 M2' Ru2 91.43(11) . . ?
N1 M2' Ru2 89.92(10) . . ?
N4 M2' Ru2 83.49(10) . . ?
N7 M2' Ru2 80.69(10) . . ?
N10 M2' Cl2 95.72(11) . . ?
N1 M2' Cl2 93.29(11) . . ?
N4 M2' Cl2 93.56(11) . . ?
N7 M2' Cl2 92.26(10) . . ?
Ru2 M2' Cl2 172.17(3) . . ?
N8 Ru2 N5 93.88(17) . . ?
N8 Ru2 N2 90.09(17) . . ?
N5 Ru2 N2 176.01(17) . . ?
N8 Ru2 N11 176.04(16) . . ?
N5 Ru2 N11 90.03(16) . . ?
N2 Ru2 N11 86.00(16) . . ?
N8 Ru2 M2' 96.00(12) . . ?
N5 Ru2 M2' 93.26(11) . . ?
N2 Ru2 M2' 86.63(11) . . ?
N11 Ru2 M2' 84.39(10) . . ?
N8 Ru2 M2 96.00(12) . . ?
N5 Ru2 M2 93.26(11) . . ?
N2 Ru2 M2 86.63(11) . . ?
N11 Ru2 M2 84.39(10) . . ?
N8 Ru2 M1' 94.81(12) . . ?
N5 Ru2 M1' 92.02(11) . . ?
N2 Ru2 M1' 87.33(11) . . ?
N11 Ru2 M1' 84.40(10) . . ?
M2' Ru2 M1' 167.61(2) . . ?
N8 Ru2 M1 94.81(12) . . ?
N5 Ru2 M1 92.02(11) . . ?
N2 Ru2 M1 87.33(11) . . ?
N11 Ru2 M1 84.40(10) . . ?
M2 Ru2 M1 167.61(2) . . ?
C1 N1 C5 119.2(4) . . ?
C1 N1 M2' 122.0(3) . . ?
C5 N1 M2' 118.7(3) . . ?
C1 N1 M2 122.0(3) . . ?
C5 N1 M2 118.7(3) . . ?
C5 N2 C6 122.4(4) . . ?
C5 N2 Ru2 120.9(3) . . ?
C6 N2 Ru2 116.7(3) . . ?
C10 N3 C6 119.0(4) . . ?
C10 N3 M1 121.5(3) . . ?
C6 N3 M1 118.8(3) . . ?
C10 N3 M1' 121.5(3) . . ?
C6 N3 M1' 118.8(3) . . ?
C11 N4 C15 117.7(4) . . ?
C11 N4 M2' 119.9(3) . . ?
C15 N4 M2' 122.3(3) . . ?
C11 N4 M2 119.9(3) . . ?
C15 N4 M2 122.3(3) . . ?
C16 N5 C15 124.7(4) . . ?
C16 N5 Ru2 118.3(3) . . ?
C15 N5 Ru2 116.3(3) . . ?
C20 N6 C16 117.6(4) . . ?
C20 N6 M1 119.6(3) . . ?
C16 N6 M1 122.7(3) . . ?
C20 N6 M1' 119.6(3) . . ?
C16 N6 M1' 122.7(3) . . ?
C21 N7 C25 117.2(4) . . ?
C21 N7 M2' 118.1(3) . . ?
C25 N7 M2' 124.1(3) . . ?
C21 N7 M2 118.1(3) . . ?
C25 N7 M2 124.1(3) . . ?
C26 N8 C25 127.0(4) . . ?
C26 N8 Ru2 116.6(3) . . ?
C25 N8 Ru2 115.3(3) . . ?
C30 N9 C26 117.9(4) . . ?
C30 N9 M1 119.6(3) . . ?
C26 N9 M1 122.3(3) . . ?
C30 N9 M1' 119.6(3) . . ?
C26 N9 M1' 122.3(3) . . ?
C31 N10 C35 119.1(4) . . ?
C31 N10 M2' 123.3(3) . . ?
C35 N10 M2' 117.5(3) . . ?
C31 N10 M2 123.3(3) . . ?
C35 N10 M2 117.5(3) . . ?
C35 N11 C36 120.8(4) . . ?
C35 N11 Ru2 120.3(3) . . ?
C36 N11 Ru2 118.4(3) . . ?
C36 N12 C40 119.4(4) . . ?
C36 N12 M1' 117.8(3) . . ?
C40 N12 M1' 121.9(3) . . ?
C36 N12 M1 117.8(3) . . ?
C40 N12 M1 121.9(3) . . ?
N1 C1 C2 122.8(5) . . ?
C1 C2 C3 118.4(5) . . ?
C4 C3 C2 119.6(5) . . ?
C3 C4 C5 120.3(5) . . ?
N1 C5 N2 115.9(4) . . ?
N1 C5 C4 119.8(4) . . ?
N2 C5 C4 124.1(4) . . ?
N3 C6 N2 116.3(4) . . ?
N3 C6 C7 120.0(4) . . ?
N2 C6 C7 123.4(4) . . ?
C8 C7 C6 120.3(5) . . ?
C7 C8 C9 119.1(5) . . ?
C10 C9 C8 119.0(5) . . ?
N3 C10 C9 122.7(5) . . ?
N4 C11 C12 123.0(5) . . ?
C11 C12 C13 119.3(5) . . ?
C12 C13 C14 119.0(5) . . ?
C13 C14 C15 120.0(5) . . ?
N4 C15 N5 115.5(4) . . ?
N4 C15 C14 120.8(4) . . ?
N5 C15 C14 123.5(4) . . ?
N6 C16 N5 114.9(4) . . ?
N6 C16 C17 120.7(4) . . ?
N5 C16 C17 124.2(4) . . ?
C18 C17 C16 120.3(5) . . ?
C17 C18 C19 119.1(5) . . ?
C20 C19 C18 118.4(5) . . ?
N6 C20 C19 123.7(5) . . ?
N7 C21 C22 123.5(5) . . ?
C21 C22 C23 118.8(5) . . ?
C24 C23 C22 119.0(5) . . ?
C23 C24 C25 120.1(5) . . ?
N7 C25 N8 114.3(4) . . ?
N7 C25 C24 121.3(4) . . ?
N8 C25 C24 124.0(4) . . ?
N9 C26 N8 116.1(4) . . ?
N9 C26 C27 120.3(4) . . ?
N8 C26 C27 123.4(4) . . ?
C28 C27 C26 120.0(5) . . ?
C27 C28 C29 120.0(5) . . ?
C30 C29 C28 117.7(5) . . ?
N9 C30 C29 123.9(5) . . ?
N10 C31 C32 122.7(5) . . ?
C31 C32 C33 118.1(5) . . ?
C34 C33 C32 120.1(5) . . ?
C33 C34 C35 120.0(5) . . ?
N10 C35 N11 115.8(4) . . ?
N10 C35 C34 119.9(4) . . ?
N11 C35 C34 124.1(4) . . ?
N12 C36 N11 116.6(4) . . ?
N12 C36 C37 119.9(4) . . ?
N11 C36 C37 123.2(4) . . ?
C38 C37 C36 119.8(5) . . ?
C37 C38 C39 119.7(5) . . ?
C40 C39 C38 118.4(5) . . ?
N12 C40 C39 122.8(5) . . ?
F5' P1 F1' 98.8(14) . . ?
F6 P1 F1 170.2(14) . . ?
F6 P1 F2 78.6(7) . . ?
F1 P1 F2 94.8(15) . . ?
F5' P1 F2' 93.2(10) . . ?
F1' P1 F2' 85.6(17) . . ?
F6 P1 F3 97.8(9) . . ?
F1 P1 F3 88.9(15) . . ?
F2 P1 F3 86.6(14) . . ?
F6 P1 F4 90.2(6) . . ?
F1 P1 F4 95.6(15) . . ?
F2 P1 F4 168.0(7) . . ?
F3 P1 F4 99.5(12) . . ?
F5' P1 F4' 96.6(7) . . ?
F1' P1 F4' 83.6(16) . . ?
F2' P1 F4' 166.4(8) . . ?
F6 P1 F5 88.9(6) . . ?
F1 P1 F5 83.8(13) . . ?
F2 P1 F5 90.6(8) . . ?
F3 P1 F5 172.0(10) . . ?
F4 P1 F5 84.6(6) . . ?
F5' P1 F3' 175.5(11) . . ?
F1' P1 F3' 85.5(16) . . ?
F2' P1 F3' 88.3(15) . . ?
F4' P1 F3' 82.6(13) . . ?
F5' P1 F6' 95.1(7) . . ?
F1' P1 F6' 163.6(15) . . ?
F2' P1 F6' 102.5(7) . . ?
F4' P1 F6' 86.1(6) . . ?
F3' P1 F6' 80.5(11) . . ?
Cl4 C41 Cl3 115.4(5) . . ?
Cl3 C41' Cl4' 102.0(7) . . ?
Cl5 C42 Cl6 115.3(5) . . ?
Cl6' C42 Cl5' 113.3(7) . . ?

_refine_diff_density_max         1.544
_refine_diff_density_min         -1.611
_refine_diff_density_rms         0.139



####################################################################### 
# 
# 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_ic16296
_database_code_depnum_ccdc_archive 'CCDC 1582134'
_audit_update_record             
;
2017-10-26 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43.50 H39 Cl4 Mn N12 O5 Ru2'
_chemical_formula_weight         1208.74

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'

_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                   11.3404(3)
_cell_length_b                   21.4694(5)
_cell_length_c                   19.9024(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.7271(12)
_cell_angle_gamma                90
_cell_volume                     4835.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    24593
_cell_measurement_theta_min      1.40
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_F_000             2420
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    1.153
_shelx_estimated_absorpt_T_min   0.724
_shelx_estimated_absorpt_T_max   0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24577
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.397
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11009
_reflns_number_gt                7619
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'NONIUS COLLECT'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0260P)²+16.0152P] 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         11009
_refine_ls_number_parameters     636
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1265
_refine_ls_wR_factor_gt          0.1157
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.123
_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
Ru1 Ru 0.78203(15) 0.79818(7) 0.63569(8) 0.0273(3) Uani 0.498(3) 1 d . . P A 1
Mn1 Mn 0.8365(3) 0.69999(15) 0.86156(14) 0.0249(3) Uani 0.498(3) 1 d . . P A 1
Ru1' Ru 0.83526(15) 0.71077(7) 0.84166(8) 0.0249(3) Uani 0.502(3) 1 d . . P A 2
Mn1' Mn 0.7784(3) 0.80991(14) 0.61588(14) 0.0273(3) Uani 0.502(3) 1 d . . P A 2
Ru2 Ru 0.80648(3) 0.75358(2) 0.73825(2) 0.02523(10) Uani 1 1 d . . . . .
Cl1 Cl 0.75622(14) 0.85492(7) 0.51966(7) 0.0525(4) Uani 1 1 d . . . . .
Cl2 Cl 0.86476(12) 0.65910(7) 0.96023(7) 0.0491(4) Uani 1 1 d . . . . .
N1 N 0.8651(4) 0.88151(17) 0.67988(18) 0.0302(9) Uani 1 1 d . . . . .
N2 N 0.9396(3) 0.81365(18) 0.76286(19) 0.0296(9) Uani 1 1 d . . . . .
N3 N 1.0115(3) 0.74455(17) 0.84465(18) 0.0290(8) Uani 1 1 d . . . . .
N4 N 0.7005(4) 0.71374(17) 0.60109(18) 0.0310(9) Uani 1 1 d . . . . .
N5 N 0.6724(3) 0.69355(17) 0.71365(18) 0.0290(9) Uani 1 1 d . . . . .
N6 N 0.6533(3) 0.67661(17) 0.82692(18) 0.0291(9) Uani 1 1 d . . . . .
N7 N 0.6147(4) 0.83212(17) 0.66654(19) 0.0310(9) Uani 1 1 d . . . . .
N8 N 0.6930(3) 0.81590(17) 0.77557(18) 0.0287(9) Uani 1 1 d . . . . .
N9 N 0.7780(4) 0.79703(18) 0.88314(17) 0.0302(9) Uani 1 1 d . . . . .
N10 N 0.9548(4) 0.76373(18) 0.61687(19) 0.0326(9) Uani 1 1 d . . . . .
N11 N 0.9245(3) 0.69334(17) 0.70208(18) 0.0286(9) Uani 1 1 d . . . . .
N12 N 0.8943(3) 0.62786(17) 0.79185(18) 0.0285(9) Uani 1 1 d . . . . .
C1 C 0.8497(5) 0.9398(2) 0.6555(3) 0.0392(12) Uani 1 1 d . . . . .
H1 H 0.7991 0.9455 0.6160 0.047 Uiso 1 1 calc R U . . .
C2 C 0.9031(5) 0.9911(2) 0.6846(3) 0.0455(14) Uani 1 1 d . . . . .
H2 H 0.8915 1.0311 0.6650 0.055 Uiso 1 1 calc R U . . .
C3 C 0.9741(5) 0.9835(2) 0.7431(3) 0.0458(14) Uani 1 1 d . . . . .
H3 H 1.0124 1.0183 0.7643 0.055 Uiso 1 1 calc R U . . .
C4 C 0.9887(5) 0.9248(2) 0.7704(3) 0.0379(12) Uani 1 1 d . . . . .
H4 H 1.0351 0.9193 0.8115 0.045 Uiso 1 1 calc R U . . .
C5 C 0.9352(4) 0.8735(2) 0.7377(2) 0.0299(10) Uani 1 1 d . . . . .
C6 C 1.0361(4) 0.7922(2) 0.8027(2) 0.0298(10) Uani 1 1 d . . . . .
C7 C 1.1511(5) 0.8126(3) 0.7976(3) 0.0411(13) Uani 1 1 d . . . . .
H7 H 1.1668 0.8460 0.7683 0.049 Uiso 1 1 calc R U . . .
C8 C 1.2420(5) 0.7849(3) 0.8346(3) 0.0464(14) Uani 1 1 d . . . . .
H8 H 1.3210 0.7986 0.8312 0.056 Uiso 1 1 calc R U . . .
C9 C 1.2170(5) 0.7364(2) 0.8771(2) 0.0390(12) Uani 1 1 d . . . . .
H9 H 1.2789 0.7165 0.9034 0.047 Uiso 1 1 calc R U . . .
C10 C 1.1027(4) 0.7174(2) 0.8810(2) 0.0335(11) Uani 1 1 d . . . . .
H10 H 1.0866 0.6839 0.9103 0.040 Uiso 1 1 calc R U . . .
C11 C 0.6983(5) 0.6959(2) 0.5359(2) 0.0418(13) Uani 1 1 d . . . . .
H11 H 0.7307 0.7231 0.5042 0.050 Uiso 1 1 calc R U . . .
C12 C 0.6516(6) 0.6403(3) 0.5134(3) 0.0492(15) Uani 1 1 d . . . . .
H12 H 0.6505 0.6295 0.4671 0.059 Uiso 1 1 calc R U . . .
C13 C 0.6059(5) 0.6003(2) 0.5596(3) 0.0454(14) Uani 1 1 d . . . . .
H13 H 0.5724 0.5617 0.5452 0.054 Uiso 1 1 calc R U . . .
C14 C 0.6094(5) 0.6167(2) 0.6262(2) 0.0376(12) Uani 1 1 d . . . . .
H14 H 0.5796 0.5892 0.6584 0.045 Uiso 1 1 calc R U . . .
C15 C 0.6572(4) 0.6743(2) 0.6465(2) 0.0310(11) Uani 1 1 d . . . . .
C16 C 0.6027(4) 0.6738(2) 0.7634(2) 0.0285(10) Uani 1 1 d . . . . .
C17 C 0.4843(4) 0.6556(2) 0.7522(2) 0.0333(11) Uani 1 1 d . . . . .
H17 H 0.4491 0.6545 0.7076 0.040 Uiso 1 1 calc R U . . .
C18 C 0.4193(5) 0.6395(2) 0.8049(3) 0.0398(12) Uani 1 1 d . . . . .
H18 H 0.3391 0.6269 0.7974 0.048 Uiso 1 1 calc R U . . .
C19 C 0.4729(5) 0.6417(2) 0.8698(3) 0.0432(13) Uani 1 1 d . . . . .
H19 H 0.4304 0.6304 0.9075 0.052 Uiso 1 1 calc R U . . .
C20 C 0.5872(5) 0.6606(2) 0.8780(2) 0.0376(12) Uani 1 1 d . . . . .
H20 H 0.6227 0.6626 0.9225 0.045 Uiso 1 1 calc R U . . .
C21 C 0.5220(5) 0.8461(2) 0.6227(3) 0.0369(12) Uani 1 1 d . . . . .
H21 H 0.5308 0.8406 0.5760 0.044 Uiso 1 1 calc R U . . .
C22 C 0.4169(5) 0.8678(2) 0.6425(3) 0.0411(13) Uani 1 1 d . . . . .
H22 H 0.3536 0.8767 0.6103 0.049 Uiso 1 1 calc R U . . .
C23 C 0.4037(5) 0.8766(2) 0.7114(3) 0.0415(13) Uani 1 1 d . . . . .
H23 H 0.3324 0.8933 0.7264 0.050 Uiso 1 1 calc DR U . . .
C24 C 0.4950(4) 0.8609(2) 0.7572(3) 0.0349(11) Uani 1 1 d . . . . .
H24 H 0.4865 0.8656 0.8041 0.042 Uiso 1 1 calc R U . . .
C25 C 0.6010(4) 0.8379(2) 0.7338(2) 0.0285(10) Uani 1 1 d . . . . .
C26 C 0.7195(4) 0.8374(2) 0.8404(2) 0.0313(11) Uani 1 1 d . . . . .
C27 C 0.6988(5) 0.8990(2) 0.8606(2) 0.0365(12) Uani 1 1 d . . . . .
H27 H 0.6585 0.9273 0.8305 0.044 Uiso 1 1 calc R U . . .
C28 C 0.7371(5) 0.9178(3) 0.9241(3) 0.0479(14) Uani 1 1 d . . . . .
H28 H 0.7239 0.9594 0.9382 0.057 Uiso 1 1 calc R U . . .
C29 C 0.7950(6) 0.8762(3) 0.9675(3) 0.0473(15) Uani 1 1 d . . . . .
H29 H 0.8203 0.8882 1.0120 0.057 Uiso 1 1 calc R U . . .
C30 C 0.8154(5) 0.8168(2) 0.9450(2) 0.0372(12) Uani 1 1 d . . . . .
H30 H 0.8577 0.7885 0.9744 0.045 Uiso 1 1 calc R U . . .
C31 C 1.0271(5) 0.7921(2) 0.5749(2) 0.0405(13) Uani 1 1 d . . . . .
H31 H 0.9968 0.8263 0.5489 0.049 Uiso 1 1 calc R U . . .
C32 C 1.1414(5) 0.7742(3) 0.5679(3) 0.0490(14) Uani 1 1 d . . . . .
H32 H 1.1885 0.7947 0.5370 0.059 Uiso 1 1 calc R U . . .
C33 C 1.1870(5) 0.7249(3) 0.6075(3) 0.0475(14) Uani 1 1 d . . . . .
H33 H 1.2665 0.7119 0.6044 0.057 Uiso 1 1 calc R U . . .
C34 C 1.1164(5) 0.6957(2) 0.6506(2) 0.0378(12) Uani 1 1 d . . . . .
H34 H 1.1463 0.6618 0.6772 0.045 Uiso 1 1 calc R U . . .
C35 C 0.9993(4) 0.7158(2) 0.6555(2) 0.0297(10) Uani 1 1 d . . . . .
C36 C 0.9354(4) 0.6343(2) 0.7298(2) 0.0288(10) Uani 1 1 d . . . . .
C37 C 0.9787(5) 0.5833(2) 0.6956(2) 0.0357(12) Uani 1 1 d . . . . .
H37 H 1.0053 0.5880 0.6516 0.043 Uiso 1 1 calc R U . . .
C38 C 0.9823(5) 0.5261(2) 0.7265(3) 0.0416(13) Uani 1 1 d . . . . .
H38 H 1.0149 0.4914 0.7046 0.050 Uiso 1 1 calc R U . . .
C39 C 0.9385(5) 0.5189(2) 0.7893(3) 0.0435(13) Uani 1 1 d . . . . .
H39 H 0.9388 0.4794 0.8108 0.052 Uiso 1 1 calc R U . . .
C40 C 0.8947(5) 0.5704(2) 0.8193(3) 0.0372(12) Uani 1 1 d . . . . .
H40 H 0.8628 0.5656 0.8620 0.045 Uiso 1 1 calc R U . . .
Cl3 Cl 0.26515(13) 0.51203(7) 0.62454(7) 0.0482(3) Uani 1 1 d . . . . .
O1 O 0.3639(4) 0.4952(2) 0.5896(2) 0.0755(14) Uani 1 1 d . . . . .
O2 O 0.1655(4) 0.5256(2) 0.5791(2) 0.0780(15) Uani 1 1 d . . . . .
O3 O 0.2926(5) 0.5660(2) 0.6623(3) 0.0950(18) Uani 1 1 d . . . . .
O4 O 0.2380(4) 0.4623(2) 0.6677(3) 0.0880(17) Uani 1 1 d . . . . .
C41 C -0.061(3) 0.6067(7) 0.4235(8) 0.200 Uiso 0.5 1 d D U P B 1
H41A H -0.0076 0.5872 0.3922 0.240 Uiso 0.5 1 calc R U P B 1
H41B H -0.1435 0.6032 0.4042 0.240 Uiso 0.5 1 calc R U P B 1
Cl4 Cl -0.0224(8) 0.6852(5) 0.4394(5) 0.222(4) Uani 0.5 1 d D . P B 1
Cl5 Cl -0.0449(10) 0.5718(6) 0.5040(5) 0.256(5) Uani 0.5 1 d D . P B 1
O5 O 0.7802(19) 1.0234(10) 0.5197(9) 0.192(6) Uani 0.519(6) 1 d D U P C -1
C42 C 0.7009(16) 1.0053(10) 0.4773(12) 0.130(6) Uani 0.519(6) 1 d D U P C -1
C43 C 0.738(4) 0.9895(17) 0.4063(14) 0.182(9) Uani 0.519(6) 1 d D U P C -1
H43A H 0.6680 0.9761 0.3782 0.273 Uiso 0.519(6) 1 calc R U P C -1
H43B H 0.7721 1.0264 0.3863 0.273 Uiso 0.519(6) 1 calc R U P C -1
H43C H 0.7961 0.9558 0.4091 0.273 Uiso 0.519(6) 1 calc R U P C -1
C44 C 0.5700(15) 0.9934(10) 0.4862(11) 0.136(6) Uani 0.519(6) 1 d D U P C -1
H44A H 0.5313 0.9796 0.4434 0.204 Uiso 0.519(6) 1 calc R U P C -1
H44B H 0.5620 0.9611 0.5204 0.204 Uiso 0.519(6) 1 calc R U P C -1
H44C H 0.5328 1.0320 0.5006 0.204 Uiso 0.519(6) 1 calc R U P C -1
O5' O 0.920(2) 1.0225(10) 0.4746(10) 0.192(6) Uani 0.481(6) 1 d D . P C 2
C42' C 0.835(2) 1.0246(10) 0.4303(10) 0.130(6) Uani 0.481(6) 1 d D . P C 2
C43' C 0.759(4) 0.9822(16) 0.3813(16) 0.182(9) Uani 0.481(6) 1 d D . P C 2
H43D H 0.6996 1.0075 0.3558 0.273 Uiso 0.481(6) 1 calc R U P C 2
H43G H 0.8099 0.9618 0.3501 0.273 Uiso 0.481(6) 1 calc R U P C 2
H43E H 0.7190 0.9505 0.4071 0.273 Uiso 0.481(6) 1 calc R U P C 2
C44' C 0.8673(15) 1.0770(9) 0.3817(9) 0.136(6) Uani 0.481(6) 1 d D . P C 2
H44G H 0.8045 1.0813 0.3458 0.204 Uiso 0.481(6) 1 calc R U P C 2
H44D H 0.8762 1.1163 0.4065 0.204 Uiso 0.481(6) 1 calc R U P C 2
H44E H 0.9418 1.0667 0.3620 0.204 Uiso 0.481(6) 1 calc R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N4 2.129(4) . ?
Ru1 N10 2.150(4) . ?
Ru1 N7 2.159(4) . ?
Ru1 N1 2.180(4) . ?
Ru1 Ru2 2.2553(15) . ?
Ru1 Cl1 2.610(2) . ?
Mn1 Cl2 2.156(3) . ?
Mn1 N6 2.203(5) . ?
Mn1 N12 2.207(5) . ?
Mn1 N9 2.236(5) . ?
Mn1 N3 2.248(5) . ?
Mn1 Ru2 2.712(2) . ?
Ru1' N3 2.123(4) . ?
Ru1' N9 2.145(4) . ?
Ru1' N12 2.165(4) . ?
Ru1' N6 2.191(4) . ?
Ru1' Ru2 2.2583(15) . ?
Ru1' Cl2 2.609(2) . ?
Mn1' Cl1 2.145(3) . ?
Mn1' N1 2.188(5) . ?
Mn1' N7 2.222(5) . ?
Mn1' N10 2.231(5) . ?
Mn1' N4 2.258(5) . ?
Mn1' Ru2 2.719(2) . ?
Ru2 N2 2.022(4) . ?
Ru2 N11 2.027(4) . ?
Ru2 N5 2.028(4) . ?
Ru2 N8 2.030(4) . ?
N1 C1 1.350(6) . ?
N1 C5 1.367(6) . ?
N2 C5 1.379(6) . ?
N2 C6 1.387(6) . ?
N3 C10 1.355(6) . ?
N3 C6 1.360(6) . ?
N4 C11 1.352(6) . ?
N4 C15 1.353(6) . ?
N5 C16 1.374(6) . ?
N5 C15 1.399(6) . ?
N6 C20 1.347(6) . ?
N6 C16 1.355(6) . ?
N7 C21 1.355(6) . ?
N7 C25 1.363(6) . ?
N8 C25 1.375(6) . ?
N8 C26 1.385(6) . ?
N9 C30 1.344(6) . ?
N9 C26 1.357(6) . ?
N10 C31 1.352(6) . ?
N10 C35 1.361(6) . ?
N11 C35 1.383(6) . ?
N11 C36 1.385(6) . ?
N12 C40 1.348(6) . ?
N12 C36 1.355(6) . ?
C1 C2 1.367(7) . ?
C2 C3 1.382(8) . ?
C3 C4 1.376(7) . ?
C4 C5 1.398(7) . ?
C6 C7 1.386(7) . ?
C7 C8 1.363(7) . ?
C8 C9 1.382(7) . ?
C9 C10 1.366(7) . ?
C11 C12 1.369(7) . ?
C12 C13 1.383(8) . ?
C13 C14 1.370(7) . ?
C14 C15 1.399(7) . ?
C16 C17 1.402(7) . ?
C17 C18 1.364(7) . ?
C18 C19 1.393(7) . ?
C19 C20 1.358(7) . ?
C21 C22 1.361(7) . ?
C22 C23 1.403(7) . ?
C23 C24 1.375(7) . ?
C24 C25 1.407(7) . ?
C26 C27 1.406(6) . ?
C27 C28 1.371(7) . ?
C28 C29 1.379(8) . ?
C29 C30 1.376(7) . ?
C31 C32 1.368(8) . ?
C32 C33 1.399(8) . ?
C33 C34 1.362(7) . ?
C34 C35 1.407(7) . ?
C36 C37 1.396(6) . ?
C37 C38 1.372(7) . ?
C38 C39 1.384(7) . ?
C39 C40 1.366(7) . ?
Cl3 O1 1.403(5) . ?
Cl3 O3 1.405(5) . ?
Cl3 O4 1.417(4) . ?
Cl3 O2 1.430(4) . ?
C41 Cl4 1.764(10) . ?
C41 Cl5 1.767(10) . ?
O5 C42 1.253(10) . ?
C42 C44 1.528(10) . ?
C42 C43 1.538(10) . ?
O5' C42' 1.270(10) . ?
C42' C44' 1.543(10) . ?
C42' C43' 1.554(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Ru1 N10 91.85(16) . . ?
N4 Ru1 N7 90.46(16) . . ?
N10 Ru1 N7 173.53(16) . . ?
N4 Ru1 N1 175.08(16) . . ?
N10 Ru1 N1 88.72(16) . . ?
N7 Ru1 N1 88.46(15) . . ?
N4 Ru1 Ru2 87.51(11) . . ?
N10 Ru1 Ru2 87.24(11) . . ?
N7 Ru1 Ru2 86.82(11) . . ?
N1 Ru1 Ru2 87.64(11) . . ?
N4 Ru1 Cl1 95.15(12) . . ?
N10 Ru1 Cl1 93.29(12) . . ?
N7 Ru1 Cl1 92.52(12) . . ?
N1 Ru1 Cl1 89.69(11) . . ?
Ru2 Ru1 Cl1 177.27(8) . . ?
Cl2 Mn1 N6 105.88(16) . . ?
Cl2 Mn1 N12 104.72(16) . . ?
N6 Mn1 N12 87.47(19) . . ?
Cl2 Mn1 N9 103.47(16) . . ?
N6 Mn1 N9 89.27(19) . . ?
N12 Mn1 N9 151.43(18) . . ?
Cl2 Mn1 N3 103.24(17) . . ?
N6 Mn1 N3 150.86(18) . . ?
N12 Mn1 N3 84.45(18) . . ?
N9 Mn1 N3 84.72(18) . . ?
Cl2 Mn1 Ru2 178.33(18) . . ?
N6 Mn1 Ru2 75.71(13) . . ?
N12 Mn1 Ru2 75.74(13) . . ?
N9 Mn1 Ru2 75.95(12) . . ?
N3 Mn1 Ru2 75.17(12) . . ?
N3 Ru1' N9 90.12(16) . . ?
N3 Ru1' N12 88.58(16) . . ?
N9 Ru1' N12 175.16(16) . . ?
N3 Ru1' N6 173.92(16) . . ?
N9 Ru1' N6 91.99(16) . . ?
N12 Ru1' N6 88.85(15) . . ?
N3 Ru1' Ru2 88.08(11) . . ?
N9 Ru1' Ru2 88.27(11) . . ?
N12 Ru1' Ru2 87.02(11) . . ?
N6 Ru1' Ru2 86.28(11) . . ?
N3 Ru1' Cl2 93.14(12) . . ?
N9 Ru1' Cl2 92.48(11) . . ?
N12 Ru1' Cl2 92.25(11) . . ?
N6 Ru1' Cl2 92.47(11) . . ?
Ru2 Ru1' Cl2 178.57(8) . . ?
Cl1 Mn1' N1 103.02(16) . . ?
Cl1 Mn1' N7 104.79(17) . . ?
N1 Mn1' N7 86.68(19) . . ?
Cl1 Mn1' N10 105.14(17) . . ?
N1 Mn1' N10 86.47(19) . . ?
N7 Mn1' N10 150.07(18) . . ?
Cl1 Mn1' N4 105.86(16) . . ?
N1 Mn1' N4 151.12(18) . . ?
N7 Mn1' N4 85.63(18) . . ?
N10 Mn1' N4 86.45(18) . . ?
Cl1 Mn1' Ru2 179.62(17) . . ?
N1 Mn1' Ru2 76.65(13) . . ?
N7 Mn1' Ru2 75.02(12) . . ?
N10 Mn1' Ru2 75.05(12) . . ?
N4 Mn1' Ru2 74.46(12) . . ?
N2 Ru2 N11 89.60(16) . . ?
N2 Ru2 N5 179.79(17) . . ?
N11 Ru2 N5 90.61(16) . . ?
N2 Ru2 N8 88.40(16) . . ?
N11 Ru2 N8 178.00(16) . . ?
N5 Ru2 N8 91.39(16) . . ?
N2 Ru2 Ru1 89.68(11) . . ?
N11 Ru2 Ru1 89.69(11) . . ?
N5 Ru2 Ru1 90.30(11) . . ?
N8 Ru2 Ru1 90.45(11) . . ?
N2 Ru2 Ru1' 88.71(11) . . ?
N11 Ru2 Ru1' 90.24(11) . . ?
N5 Ru2 Ru1' 91.31(11) . . ?
N8 Ru2 Ru1' 89.56(11) . . ?
N2 Ru2 Mn1 90.21(13) . . ?
N11 Ru2 Mn1 90.22(13) . . ?
N5 Ru2 Mn1 89.81(13) . . ?
N8 Ru2 Mn1 89.64(13) . . ?
Ru1 Ru2 Mn1 179.86(9) . . ?
N2 Ru2 Mn1' 88.59(13) . . ?
N11 Ru2 Mn1' 90.41(13) . . ?
N5 Ru2 Mn1' 91.39(12) . . ?
N8 Ru2 Mn1' 89.69(13) . . ?
Ru1' Ru2 Mn1' 177.21(8) . . ?
C1 N1 C5 118.3(4) . . ?
C1 N1 Ru1 125.0(3) . . ?
C5 N1 Ru1 116.7(3) . . ?
C1 N1 Mn1' 113.5(3) . . ?
C5 N1 Mn1' 128.1(3) . . ?
C5 N2 C6 121.7(4) . . ?
C5 N2 Ru2 119.9(3) . . ?
C6 N2 Ru2 118.4(3) . . ?
C10 N3 C6 118.1(4) . . ?
C10 N3 Ru1' 123.5(3) . . ?
C6 N3 Ru1' 118.0(3) . . ?
C10 N3 Mn1 112.8(3) . . ?
C6 N3 Mn1 129.0(3) . . ?
C11 N4 C15 118.6(4) . . ?
C11 N4 Ru1 122.2(3) . . ?
C15 N4 Ru1 119.0(3) . . ?
C11 N4 Mn1' 111.5(3) . . ?
C15 N4 Mn1' 129.9(3) . . ?
C16 N5 C15 123.8(4) . . ?
C16 N5 Ru2 118.6(3) . . ?
C15 N5 Ru2 117.5(3) . . ?
C20 N6 C16 118.0(4) . . ?
C20 N6 Ru1' 123.4(3) . . ?
C16 N6 Ru1' 118.5(3) . . ?
C20 N6 Mn1 112.4(3) . . ?
C16 N6 Mn1 129.5(3) . . ?
C21 N7 C25 118.6(4) . . ?
C21 N7 Ru1 123.5(3) . . ?
C25 N7 Ru1 117.9(3) . . ?
C21 N7 Mn1' 113.1(3) . . ?
C25 N7 Mn1' 128.1(3) . . ?
C25 N8 C26 124.0(4) . . ?
C25 N8 Ru2 118.6(3) . . ?
C26 N8 Ru2 117.2(3) . . ?
C30 N9 C26 119.0(4) . . ?
C30 N9 Ru1' 122.6(3) . . ?
C26 N9 Ru1' 117.3(3) . . ?
C30 N9 Mn1 112.9(3) . . ?
C26 N9 Mn1 127.9(3) . . ?
C31 N10 C35 118.2(4) . . ?
C31 N10 Ru1 123.3(3) . . ?
C35 N10 Ru1 118.0(3) . . ?
C31 N10 Mn1' 111.9(3) . . ?
C35 N10 Mn1' 129.8(3) . . ?
C35 N11 C36 123.0(4) . . ?
C35 N11 Ru2 117.6(3) . . ?
C36 N11 Ru2 119.1(3) . . ?
C40 N12 C36 118.1(4) . . ?
C40 N12 Ru1' 124.0(3) . . ?
C36 N12 Ru1' 117.9(3) . . ?
C40 N12 Mn1 112.3(3) . . ?
C36 N12 Mn1 129.4(3) . . ?
N1 C1 C2 123.4(5) . . ?
C1 C2 C3 118.7(5) . . ?
C4 C3 C2 119.3(5) . . ?
C3 C4 C5 119.9(5) . . ?
N1 C5 N2 115.3(4) . . ?
N1 C5 C4 120.3(4) . . ?
N2 C5 C4 124.2(4) . . ?
N3 C6 C7 120.9(4) . . ?
N3 C6 N2 114.5(4) . . ?
C7 C6 N2 124.4(4) . . ?
C8 C7 C6 120.3(5) . . ?
C7 C8 C9 118.8(5) . . ?
C10 C9 C8 119.6(5) . . ?
N3 C10 C9 122.3(5) . . ?
N4 C11 C12 122.9(5) . . ?
C11 C12 C13 118.5(5) . . ?
C14 C13 C12 119.8(5) . . ?
C13 C14 C15 119.4(5) . . ?
N4 C15 C14 120.8(4) . . ?
N4 C15 N5 115.2(4) . . ?
C14 C15 N5 123.8(4) . . ?
N6 C16 N5 115.5(4) . . ?
N6 C16 C17 120.2(4) . . ?
N5 C16 C17 124.2(4) . . ?
C18 C17 C16 120.6(5) . . ?
C17 C18 C19 118.5(5) . . ?
C20 C19 C18 118.6(5) . . ?
N6 C20 C19 124.0(5) . . ?
N7 C21 C22 123.2(5) . . ?
C21 C22 C23 118.7(5) . . ?
C24 C23 C22 119.5(5) . . ?
C23 C24 C25 119.2(5) . . ?
N7 C25 N8 115.6(4) . . ?
N7 C25 C24 120.8(4) . . ?
N8 C25 C24 123.5(4) . . ?
N9 C26 N8 116.0(4) . . ?
N9 C26 C27 120.4(4) . . ?
N8 C26 C27 123.4(4) . . ?
C28 C27 C26 119.5(5) . . ?
C27 C28 C29 119.7(5) . . ?
C30 C29 C28 118.8(5) . . ?
N9 C30 C29 122.7(5) . . ?
N10 C31 C32 123.6(5) . . ?
C31 C32 C33 118.3(5) . . ?
C34 C33 C32 119.4(5) . . ?
C33 C34 C35 120.0(5) . . ?
N10 C35 N11 115.0(4) . . ?
N10 C35 C34 120.6(4) . . ?
N11 C35 C34 124.3(4) . . ?
N12 C36 N11 115.5(4) . . ?
N12 C36 C37 121.1(4) . . ?
N11 C36 C37 123.3(4) . . ?
C38 C37 C36 119.0(5) . . ?
C37 C38 C39 120.2(5) . . ?
C40 C39 C38 117.8(5) . . ?
N12 C40 C39 123.7(5) . . ?
O1 Cl3 O3 108.7(3) . . ?
O1 Cl3 O4 108.6(3) . . ?
O3 Cl3 O4 110.3(4) . . ?
O1 Cl3 O2 111.2(3) . . ?
O3 Cl3 O2 108.0(3) . . ?
O4 Cl3 O2 110.0(3) . . ?
Cl4 C41 Cl5 103.5(10) . . ?
O5 C42 C44 129(2) . . ?
O5 C42 C43 117(2) . . ?
C44 C42 C43 113(2) . . ?
O5' C42' C44' 105.0(17) . . ?
O5' C42' C43' 142(3) . . ?
C44' C42' C43' 100.3(8) . . ?

_refine_diff_density_max         0.834
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.123

####################################################################### 
# 
# 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_ic16260_twin
_database_code_depnum_ccdc_archive 'CCDC 1582135'
_audit_update_record             
;
2017-10-26 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;
_audit_creation_date             2016-08-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C40 H32 Cl N12 Pd Ru2, C3 H6 O, 2(F6 P), H2 O, O, 0.5(C4 H10 O)'
_chemical_formula_sum            'C45 H45 Cl F12 N12 O3.50 P2 Pd Ru2'
_chemical_formula_weight         1443.86
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8959(3)
_cell_length_b                   17.3019(5)
_cell_length_c                   17.8514(5)
_cell_angle_alpha                98.5142(14)
_cell_angle_beta                 100.5271(15)
_cell_angle_gamma                98.7123(14)
_cell_volume                     2921.39(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    40788
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.18
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.753
_exptl_absorpt_coefficient_mu    1.003
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16339
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.180
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω 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                10995
_reflns_number_total             16339
_reflns_special_details          
;
 _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       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         2.668
_refine_diff_density_min         -2.779
_refine_diff_density_rms         0.342
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     744
_refine_ls_number_reflns         16339
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.1420
_refine_ls_R_factor_gt           0.0984
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1636P)²+29.0971P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2661
_refine_ls_wR_factor_ref         0.3137
_refine_special_details          
;
 Refined as a 3-component twin. 
;
_olex2_refinement_description    
;
1. Others
 Fixed Sof: O4(0.5) C46(0.5) H46A(0.5) H46B(0.5) H46C(0.5) C47(0.5) H47A(0.5)
 H47B(0.5) C48(0.5) H48A(0.5) H48B(0.5) C49(0.5) H49A(0.5) H49B(0.5) H49C(0.5)
 Fixed Uiso: H1(0.047) H2(0.071) H3(0.076) H4(0.065) H7(0.05) H8(0.054)
 H9(0.055) H10(0.042) H11(0.058) H12(0.073) H13(0.078) H14(0.065) H17(0.053)
 H18(0.074) H19(0.054) H20(0.048) H21(0.06) H22(0.074) H23(0.062) H24(0.052)
 H27(0.054) H28(0.057) H29(0.045) H30(0.041) H31(0.045) H32(0.06) H33(0.06)
 H34(0.055) H37(0.07) H38(0.061) H39(0.044) H40(0.041) H44A(0.122) H44B(0.122)
 H44C(0.122) H45A(0.134) H45B(0.134) H45C(0.134) H2A(0.155) H2B(0.155)
 H46A(0.439) H46B(0.439) H46C(0.439) H47A(0.229) H47B(0.229) H48A(0.156)
 H48B(0.156) H49A(0.194) H49B(0.194) H49C(0.194)
 Fixed X: H1(-0.0761) H2(-0.3077) H3(-0.4396) H4(-0.3337) H7(-0.1885) H8(-
 0.2366) H9(-0.2002) H10(-0.0889) H11(0.425) H12(0.6385) H13(0.6819)
 H14(0.5017) H17(0.3319) H18(0.296) H19(0.1819) H20(0.0742) H21(0.2184)
 H22(0.2721) H23(0.2705) H24(0.2601) H27(0.4342) H28(0.5199) H29(0.4194)
 H30(0.2182) H31(0.1359) H32(0.061) H33(-0.0476) H34(-0.0878) H37(-0.2874) H38(-
 0.4653) H39(-0.4389) H40(-0.2322) H44A(0.0813) H44B(-0.0792) H44C(0.0023)
 H45A(-0.1496) H45B(-0.2184) H45C(-0.0728) H46A(0.3646) H46B(0.3971)
 H46C(0.391) H47A(0.1546) H47B(0.1484) H48A(0.0051) H48B(-0.029) H49A(-0.0993)
 H49B(0.057) H49C(0.023)
 Fixed Y: H1(0.2893) H2(0.235) H3(0.1563) H4(0.1369) H7(0.0515) H8(-0.048) H9(-
 0.0141) H10(0.1116) H11(0.3782) H12(0.45) H13(0.4875) H14(0.464) H17(0.5303)
 H18(0.5883) H19(0.51) H20(0.3796) H21(0.198) H22(0.0685) H23(-0.0025)
 H24(0.0611) H27(0.144) H28(0.1249) H29(0.1747) H30(0.2283) H31(0.4729)
 H32(0.5918) H33(0.6185) H34(0.52) H37(0.4213) H38(0.398) H39(0.3198)
 H40(0.271) H44A(0.1681) H44B(0.1275) H44C(0.1105) H45A(0.3145) H45B(0.2355)
 H45C(0.2864) H46A(-0.0313) H46B(0.0638) H46C(0.0156) H47A(0.0168) H47B(-
 0.0314) H48A(0.0859) H48B(0.0428) H49A(0.1681) H49B(0.2111) H49C(0.1681)
 Fixed Z: H1(0.9569) H2(0.9504) H3(0.8318) H4(0.726) H7(0.7053) H8(0.5984)
 H9(0.4785) H10(0.4768) H11(0.9578) H12(0.9579) H13(0.8449) H14(0.7345)
 H17(0.7088) H18(0.5982) H19(0.48) H20(0.4783) H21(0.9572) H22(0.949)
 H23(0.8273) H24(0.7201) H27(0.6958) H28(0.5826) H29(0.4745) H30(0.4778)
 H31(0.9581) H32(0.9521) H33(0.8344) H34(0.7232) H37(0.702) H38(0.5913)
 H39(0.4767) H40(0.4791) H44A(0.2953) H44B(0.2621) H44C(0.3424) H45A(0.333)
 H45B(0.2708) H45C(0.265) H46A(0.0465) H46B(0.0641) H46C(0.1336) H47A(0.0149)
 H47B(0.0845) H48A(0.1615) H48B(0.0725) H49A(0.0822) H49B(0.1234) H49C(0.0346)
;
_atom_sites_solution_hydrogens   mixed
_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
Ru1 Ru 0.13615(12) 0.31578(7) 0.85489(6) 0.0275(3) Uani 1 1 d . . . . .
Ru2 Ru 0.08691(11) 0.29258(7) 0.72407(5) 0.0247(3) Uani 1 1 d . . . . .
Pd1 Pd 0.03144(11) 0.26621(6) 0.57982(5) 0.0262(3) Uani 1 1 d . . . . .
Cl1 Cl 0.1896(4) 0.3417(3) 1.00071(19) 0.0413(8) Uani 1 1 d . . . . .
N1 N -0.0696(13) 0.2531(8) 0.8467(7) 0.038(3) Uani 1 1 d . . . . .
N2 N -0.0767(12) 0.2035(7) 0.7172(7) 0.034(3) Uani 1 1 d . . . . .
N3 N -0.0782(12) 0.1587(6) 0.5870(7) 0.030(3) Uani 1 1 d . . . . .
N4 N 0.3355(12) 0.3774(7) 0.8491(7) 0.032(3) Uani 1 1 d . . . . .
N5 N 0.2441(12) 0.3811(7) 0.7184(7) 0.032(3) Uani 1 1 d . . . . .
N6 N 0.1471(12) 0.3771(7) 0.5873(7) 0.034(3) Uani 1 1 d . . . . .
N7 N 0.2073(12) 0.2049(7) 0.8468(7) 0.036(3) Uani 1 1 d . . . . .
N8 N 0.2123(11) 0.2089(7) 0.7162(7) 0.032(3) Uani 1 1 d . . . . .
N9 N 0.2076(12) 0.2185(7) 0.5863(7) 0.033(3) Uani 1 1 d . . . . .
N10 N 0.0554(12) 0.4218(7) 0.8482(7) 0.033(3) Uani 1 1 d . . . . .
N11 N -0.0420(11) 0.3739(7) 0.7185(7) 0.032(3) Uani 1 1 d . . . . .
N12 N -0.1416(11) 0.3170(7) 0.5870(7) 0.032(3) Uani 1 1 d . . . . .
C1 C -0.1306(15) 0.2600(9) 0.9089(8) 0.039(4) Uani 1 1 d . . . . .
H1 H -0.0761 0.2893 0.9569 0.047 Uiso 1 1 calc R U . . .
C2 C -0.2672(18) 0.2267(11) 0.9062(10) 0.059(5) Uani 1 1 d . . . . .
H2 H -0.3077 0.2350 0.9504 0.071 Uiso 1 1 calc R U . . .
C3 C -0.3449(18) 0.1802(12) 0.8360(10) 0.063(5) Uani 1 1 d . . . . .
H3 H -0.4396 0.1563 0.8318 0.076 Uiso 1 1 calc R U . . .
C4 C -0.2820(17) 0.1695(11) 0.7732(10) 0.054(5) Uani 1 1 d . . . . .
H4 H -0.3337 0.1369 0.7260 0.065 Uiso 1 1 calc R U . . .
C5 C -0.1447(15) 0.2055(9) 0.7775(8) 0.036(3) Uani 1 1 d . . . . .
C6 C -0.1129(15) 0.1415(9) 0.6540(9) 0.037(4) Uani 1 1 d . . . . .
C7 C -0.1700(16) 0.0636(8) 0.6575(9) 0.042(4) Uani 1 1 d . . . . .
H7 H -0.1885 0.0515 0.7053 0.050 Uiso 1 1 calc R U . . .
C8 C -0.1995(17) 0.0050(9) 0.5950(9) 0.045(4) Uani 1 1 d . . . . .
H8 H -0.2366 -0.0480 0.5984 0.054 Uiso 1 1 calc R U . . .
C9 C -0.1740(17) 0.0246(9) 0.5247(9) 0.046(4) Uani 1 1 d . . . . .
H9 H -0.2002 -0.0141 0.4785 0.055 Uiso 1 1 calc R U . . .
C10 C -0.1111(14) 0.0997(9) 0.5240(8) 0.035(3) Uani 1 1 d . . . . .
H10 H -0.0889 0.1116 0.4768 0.042 Uiso 1 1 calc R U . . .
C11 C 0.4407(15) 0.3955(11) 0.9115(10) 0.048(4) Uani 1 1 d . . . . .
H11 H 0.4250 0.3782 0.9578 0.058 Uiso 1 1 calc R U . . .
C12 C 0.5674(16) 0.4372(12) 0.9120(11) 0.061(5) Uani 1 1 d . . . . .
H12 H 0.6385 0.4500 0.9579 0.073 Uiso 1 1 calc R U . . .
C13 C 0.5915(16) 0.4604(13) 0.8462(11) 0.065(6) Uani 1 1 d . . . . .
H13 H 0.6819 0.4875 0.8449 0.078 Uiso 1 1 calc R U . . .
C14 C 0.4863(16) 0.4454(11) 0.7802(10) 0.055(5) Uani 1 1 d . . . . .
H14 H 0.5017 0.4640 0.7345 0.065 Uiso 1 1 calc R U . . .
C15 C 0.3563(14) 0.4019(9) 0.7830(9) 0.036(3) Uani 1 1 d . . . . .
C16 C 0.2282(15) 0.4194(9) 0.6570(8) 0.036(3) Uani 1 1 d . . . . .
C17 C 0.2811(16) 0.4990(9) 0.6608(9) 0.044(4) Uani 1 1 d . . . . .
H17 H 0.3319 0.5303 0.7088 0.053 Uiso 1 1 calc R U . . .
C18 C 0.261(2) 0.5334(11) 0.5950(11) 0.061(5) Uani 1 1 d . . . . .
H18 H 0.2960 0.5883 0.5982 0.074 Uiso 1 1 calc R U . . .
C19 C 0.1901(16) 0.4886(9) 0.5263(9) 0.045(4) Uani 1 1 d . . . . .
H19 H 0.1819 0.5100 0.4800 0.054 Uiso 1 1 calc R U . . .
C20 C 0.1299(16) 0.4103(9) 0.5254(9) 0.040(4) Uani 1 1 d . . . . .
H20 H 0.0742 0.3796 0.4783 0.048 Uiso 1 1 calc R U . . .
C21 C 0.2257(18) 0.1698(11) 0.9086(10) 0.050(4) Uani 1 1 d . . . . .
H21 H 0.2184 0.1980 0.9572 0.060 Uiso 1 1 calc R U . . .
C22 C 0.256(2) 0.0920(11) 0.9041(10) 0.062(5) Uani 1 1 d . . . . .
H22 H 0.2721 0.0685 0.9490 0.074 Uiso 1 1 calc DR U . . .
C23 C 0.2605(19) 0.0516(10) 0.8328(10) 0.052(5) Uani 1 1 d . . . . .
H23 H 0.2705 -0.0025 0.8273 0.062 Uiso 1 1 calc R U . . .
C24 C 0.2509(17) 0.0885(10) 0.7685(10) 0.043(4) Uani 1 1 d . . . . .
H24 H 0.2601 0.0611 0.7201 0.052 Uiso 1 1 calc R U . . .
C25 C 0.2280(14) 0.1648(9) 0.7760(8) 0.032(3) Uani 1 1 d . . . . .
C26 C 0.2682(15) 0.1941(8) 0.6523(8) 0.032(3) Uani 1 1 d . . . . .
C27 C 0.3889(15) 0.1603(10) 0.6507(10) 0.045(4) Uani 1 1 d . . . . .
H27 H 0.4342 0.1440 0.6958 0.054 Uiso 1 1 calc R U . . .
C28 C 0.4418(16) 0.1505(10) 0.5841(10) 0.048(4) Uani 1 1 d . . . . .
H28 H 0.5199 0.1249 0.5826 0.057 Uiso 1 1 calc R U . . .
C29 C 0.3808(14) 0.1781(8) 0.5196(9) 0.037(4) Uani 1 1 d . . . . .
H29 H 0.4194 0.1747 0.4745 0.045 Uiso 1 1 calc R U . . .
C30 C 0.2625(14) 0.2108(8) 0.5224(8) 0.034(3) Uani 1 1 d . . . . .
H30 H 0.2182 0.2283 0.4778 0.041 Uiso 1 1 calc R U . . .
C31 C 0.0850(16) 0.4811(9) 0.9103(8) 0.038(4) Uani 1 1 d . . . . .
H31 H 0.1359 0.4729 0.9581 0.045 Uiso 1 1 calc R U . . .
C32 C 0.0440(18) 0.5526(9) 0.9065(11) 0.050(4) Uani 1 1 d . . . . .
H32 H 0.0610 0.5918 0.9521 0.060 Uiso 1 1 calc R U . . .
C33 C -0.0214(17) 0.5682(10) 0.8376(11) 0.050(5) Uani 1 1 d . . . . .
H33 H -0.0476 0.6185 0.8344 0.060 Uiso 1 1 calc R U . . .
C34 C -0.0485(17) 0.5094(9) 0.7725(11) 0.046(4) Uani 1 1 d . . . . .
H34 H -0.0878 0.5200 0.7232 0.055 Uiso 1 1 calc R U . . .
C35 C -0.0177(16) 0.4339(9) 0.7798(10) 0.041(4) Uani 1 1 d . . . . .
C36 C -0.1513(15) 0.3623(9) 0.6540(9) 0.041(4) Uani 1 1 d . . . . .
C37 C -0.2758(17) 0.3912(11) 0.6554(11) 0.059(5) Uani 1 1 d . . . . .
H37 H -0.2874 0.4213 0.7020 0.070 Uiso 1 1 calc R U . . .
C38 C -0.3826(17) 0.3767(11) 0.5898(10) 0.051(4) Uani 1 1 d . . . . .
H38 H -0.4653 0.3980 0.5913 0.061 Uiso 1 1 calc R U . . .
C39 C -0.3676(14) 0.3311(9) 0.5225(9) 0.037(4) Uani 1 1 d . . . . .
H39 H -0.4389 0.3198 0.4767 0.044 Uiso 1 1 calc R U . . .
C40 C -0.2443(14) 0.3027(8) 0.5248(8) 0.035(3) Uani 1 1 d . . . . .
H40 H -0.2322 0.2710 0.4791 0.041 Uiso 1 1 calc R U . . .
O1 O -0.0294(12) 0.2364(7) 0.4223(6) 0.045(2) Uani 1 1 d . . . . .
C43 C -0.0523(19) 0.2198(11) 0.3518(9) 0.050(4) Uani 1 1 d . . . . .
C44 C -0.008(2) 0.1506(13) 0.3093(12) 0.081(7) Uani 1 1 d . . . . .
H44A H 0.0813 0.1681 0.2953 0.122 Uiso 1 1 calc R U . . .
H44B H -0.0792 0.1275 0.2621 0.122 Uiso 1 1 calc R U . . .
H44C H 0.0023 0.1105 0.3424 0.122 Uiso 1 1 calc R U . . .
C45 C -0.130(2) 0.2683(14) 0.3006(13) 0.089(8) Uani 1 1 d . . . . .
H45A H -0.1496 0.3145 0.3330 0.134 Uiso 1 1 calc R U . . .
H45B H -0.2184 0.2355 0.2708 0.134 Uiso 1 1 calc R U . . .
H45C H -0.0728 0.2864 0.2650 0.134 Uiso 1 1 calc R U . . .
P1 P 0.4443(4) -0.0806(2) 0.6655(2) 0.0410(10) Uani 1 1 d D . . . .
F1 F 0.2920(8) -0.0597(6) 0.6500(6) 0.060(3) Uani 1 1 d D . . . .
F2 F 0.5960(9) -0.1001(6) 0.6794(6) 0.062(3) Uani 1 1 d D . . . .
F3 F 0.4193(13) -0.1049(8) 0.7444(6) 0.083(4) Uani 1 1 d D . . . .
F4 F 0.4684(13) -0.0550(9) 0.5880(6) 0.096(4) Uani 1 1 d D . . . .
F5 F 0.3862(13) -0.1675(6) 0.6213(8) 0.099(4) Uani 1 1 d D U . . .
F6 F 0.5020(10) 0.0079(5) 0.7093(8) 0.078(4) Uani 1 1 d D . . . .
P2 P 0.6820(4) 0.6400(2) 0.6624(2) 0.0415(10) Uani 1 1 d D . . . .
F7 F 0.6625(15) 0.5744(8) 0.7123(9) 0.104(4) Uani 1 1 d D U . . .
F8 F 0.7057(16) 0.7108(8) 0.6202(9) 0.116(5) Uani 1 1 d D U . . .
F9 F 0.5398(9) 0.6648(6) 0.6771(6) 0.060(3) Uani 1 1 d D U . . .
F10 F 0.8235(9) 0.6133(7) 0.6482(6) 0.066(3) Uani 1 1 d D . . . .
F11 F 0.7652(13) 0.6934(8) 0.7405(7) 0.100(4) Uani 1 1 d D U . . .
F12 F 0.5969(13) 0.5789(9) 0.5897(8) 0.112(5) Uani 1 1 d D U . . .
O2 O 0.6134(17) 0.7940(10) 0.7870(11) 0.103(5) Uani 1 1 d D . . . .
H2A H 0.556(10) 0.750(5) 0.769(6) 0.155 Uiso 1 1 d D U . . .
H2B H 0.692(10) 0.780(9) 0.800(7) 0.155 Uiso 1 1 d D U . . .
O3 O 0.408(2) 0.7009(14) 0.8904(12) 0.081(6) Uani 0.67(2) 1 d . U P A 1
O3' O 0.492(5) 0.665(3) 0.863(2) 0.081(6) Uani 0.33(2) 1 d . . P A 2
O4 O 0.170(4) 0.084(2) 0.116(3) 0.18(2) Uani 0.5 1 d D U P B 1
C46 C 0.351(6) 0.016(5) 0.079(6) 0.29(6) Uani 0.5 1 d D U P B 1
H46A H 0.3646 -0.0313 0.0465 0.439 Uiso 0.5 1 calc R U P B 1
H46B H 0.3971 0.0638 0.0641 0.439 Uiso 0.5 1 calc R U P B 1
H46C H 0.3910 0.0156 0.1336 0.439 Uiso 0.5 1 calc R U P B 1
C47 C 0.195(5) 0.017(2) 0.070(3) 0.19(3) Uani 0.5 1 d D U P B 1
H47A H 0.1546 0.0168 0.0149 0.229 Uiso 0.5 1 calc R U P B 1
H47B H 0.1484 -0.0314 0.0845 0.229 Uiso 0.5 1 calc R U P B 1
C48 C 0.030(5) 0.089(2) 0.110(3) 0.13(2) Uani 0.5 1 d D U P B 1
H48A H 0.0051 0.0859 0.1615 0.156 Uiso 0.5 1 calc R U P B 1
H48B H -0.0290 0.0428 0.0725 0.156 Uiso 0.5 1 calc R U P B 1
C49 C 0.000(6) 0.166(3) 0.085(3) 0.13(2) Uani 0.5 1 d D U P B 1
H49A H -0.0993 0.1681 0.0822 0.194 Uiso 0.5 1 calc R U P B 1
H49B H 0.0570 0.2111 0.1234 0.194 Uiso 0.5 1 calc R U P B 1
H49C H 0.0230 0.1681 0.0346 0.194 Uiso 0.5 1 calc R U P B 1


_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 Ru2 2.2584(13) . ?
Ru1 Cl1 2.517(3) . ?
Ru1 N1 2.126(12) . ?
Ru1 N4 2.123(11) . ?
Ru1 N7 2.137(12) . ?
Ru1 N10 2.119(12) . ?
Ru2 Pd1 2.4900(13) . ?
Ru2 N2 2.032(11) . ?
Ru2 N5 2.039(12) . ?
Ru2 N8 2.050(11) . ?
Ru2 N11 2.038(11) . ?
Pd1 N3 2.041(11) . ?
Pd1 N6 2.052(11) . ?
Pd1 N9 2.030(12) . ?
Pd1 N12 2.055(11) . ?
Pd1 O1 2.718(10) . ?
N1 C1 1.356(17) . ?
N1 C5 1.391(18) . ?
N2 C5 1.368(18) . ?
N2 C6 1.390(19) . ?
N3 C6 1.365(18) . ?
N3 C10 1.356(17) . ?
N4 C11 1.340(19) . ?
N4 C15 1.353(19) . ?
N5 C15 1.407(18) . ?
N5 C16 1.361(18) . ?
N6 C16 1.384(17) . ?
N6 C20 1.314(18) . ?
N7 C21 1.33(2) . ?
N7 C25 1.413(18) . ?
N8 C25 1.402(18) . ?
N8 C26 1.364(18) . ?
N9 C26 1.376(18) . ?
N9 C30 1.348(17) . ?
N10 C31 1.350(17) . ?
N10 C35 1.36(2) . ?
N11 C35 1.350(18) . ?
N11 C36 1.395(19) . ?
N12 C36 1.356(19) . ?
N12 C40 1.326(17) . ?
C1 C2 1.38(2) . ?
C2 C3 1.40(2) . ?
C3 C4 1.38(2) . ?
C4 C5 1.39(2) . ?
C6 C7 1.40(2) . ?
C7 C8 1.35(2) . ?
C8 C9 1.40(2) . ?
C9 C10 1.36(2) . ?
C11 C12 1.35(2) . ?
C12 C13 1.35(2) . ?
C13 C14 1.38(2) . ?
C14 C15 1.40(2) . ?
C16 C17 1.38(2) . ?
C17 C18 1.39(2) . ?
C18 C19 1.35(2) . ?
C19 C20 1.39(2) . ?
C21 C22 1.42(2) . ?
C22 C23 1.37(2) . ?
C23 C24 1.39(2) . ?
C24 C25 1.36(2) . ?
C26 C27 1.41(2) . ?
C27 C28 1.38(2) . ?
C28 C29 1.38(2) . ?
C29 C30 1.381(19) . ?
C31 C32 1.37(2) . ?
C32 C33 1.37(2) . ?
C33 C34 1.38(2) . ?
C34 C35 1.41(2) . ?
C36 C37 1.40(2) . ?
C37 C38 1.39(2) . ?
C38 C39 1.38(2) . ?
C39 C40 1.38(2) . ?
O1 C43 1.221(18) . ?
C43 C44 1.49(3) . ?
C43 C45 1.52(3) . ?
P1 F1 1.588(8) . ?
P1 F2 1.572(8) . ?
P1 F3 1.578(9) . ?
P1 F4 1.561(9) . ?
P1 F5 1.561(9) . ?
P1 F6 1.581(8) . ?
P2 F7 1.555(10) . ?
P2 F8 1.541(10) . ?
P2 F9 1.587(8) . ?
P2 F10 1.590(8) . ?
P2 F11 1.564(9) . ?
P2 F12 1.561(10) . ?
O4 C47 1.391(13) . ?
O4 C48 1.395(13) . ?
C46 C47 1.521(13) . ?
C48 C49 1.524(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
Ru2 Ru1 Cl1 179.67(11) . . ?
N1 Ru1 Ru2 86.4(3) . . ?
N1 Ru1 Cl1 93.3(3) . . ?
N1 Ru1 N7 88.8(5) . . ?
N4 Ru1 Ru2 87.1(3) . . ?
N4 Ru1 Cl1 93.2(3) . . ?
N4 Ru1 N1 173.5(4) . . ?
N4 Ru1 N7 91.5(5) . . ?
N7 Ru1 Ru2 86.7(3) . . ?
N7 Ru1 Cl1 93.5(4) . . ?
N10 Ru1 Ru2 86.5(3) . . ?
N10 Ru1 Cl1 93.4(3) . . ?
N10 Ru1 N1 89.4(5) . . ?
N10 Ru1 N4 89.4(5) . . ?
N10 Ru1 N7 173.0(4) . . ?
Ru1 Ru2 Pd1 179.62(7) . . ?
N2 Ru2 Ru1 93.0(4) . . ?
N2 Ru2 Pd1 86.6(4) . . ?
N2 Ru2 N5 173.9(4) . . ?
N2 Ru2 N8 88.6(5) . . ?
N2 Ru2 N11 91.4(5) . . ?
N5 Ru2 Ru1 93.1(3) . . ?
N5 Ru2 Pd1 87.3(3) . . ?
N5 Ru2 N8 92.0(5) . . ?
N8 Ru2 Ru1 93.5(3) . . ?
N8 Ru2 Pd1 86.5(3) . . ?
N11 Ru2 Ru1 93.0(3) . . ?
N11 Ru2 Pd1 87.0(3) . . ?
N11 Ru2 N5 87.4(5) . . ?
N11 Ru2 N8 173.5(4) . . ?
Ru2 Pd1 O1 179.6(2) . . ?
N3 Pd1 Ru2 86.5(3) . . ?
N3 Pd1 N6 172.9(4) . . ?
N3 Pd1 N12 90.2(5) . . ?
N3 Pd1 O1 93.2(4) . . ?
N6 Pd1 Ru2 86.5(3) . . ?
N6 Pd1 N12 89.3(5) . . ?
N6 Pd1 O1 93.9(4) . . ?
N9 Pd1 Ru2 86.6(3) . . ?
N9 Pd1 N3 89.4(5) . . ?
N9 Pd1 N6 90.3(5) . . ?
N9 Pd1 N12 173.4(4) . . ?
N9 Pd1 O1 93.3(4) . . ?
N12 Pd1 Ru2 86.8(3) . . ?
N12 Pd1 O1 93.3(4) . . ?
C1 N1 Ru1 120.3(10) . . ?
C1 N1 C5 118.9(12) . . ?
C5 N1 Ru1 120.8(9) . . ?
C5 N2 Ru2 118.0(10) . . ?
C5 N2 C6 122.1(12) . . ?
C6 N2 Ru2 119.9(10) . . ?
C6 N3 Pd1 122.9(10) . . ?
C10 N3 Pd1 119.0(9) . . ?
C10 N3 C6 117.9(12) . . ?
C11 N4 Ru1 120.8(10) . . ?
C11 N4 C15 118.9(12) . . ?
C15 N4 Ru1 120.1(9) . . ?
C15 N5 Ru2 116.0(9) . . ?
C16 N5 Ru2 118.6(10) . . ?
C16 N5 C15 125.2(13) . . ?
C16 N6 Pd1 121.4(10) . . ?
C20 N6 Pd1 117.5(9) . . ?
C20 N6 C16 120.7(12) . . ?
C21 N7 Ru1 119.7(11) . . ?
C21 N7 C25 118.5(13) . . ?
C25 N7 Ru1 121.7(10) . . ?
C25 N8 Ru2 116.9(9) . . ?
C26 N8 Ru2 120.3(9) . . ?
C26 N8 C25 122.6(11) . . ?
C26 N9 Pd1 122.0(9) . . ?
C30 N9 Pd1 117.0(10) . . ?
C30 N9 C26 120.9(12) . . ?
C31 N10 Ru1 120.3(10) . . ?
C31 N10 C35 118.8(13) . . ?
C35 N10 Ru1 120.7(9) . . ?
C35 N11 Ru2 116.8(10) . . ?
C35 N11 C36 124.8(12) . . ?
C36 N11 Ru2 118.4(10) . . ?
C36 N12 Pd1 120.8(9) . . ?
C40 N12 Pd1 118.0(10) . . ?
C40 N12 C36 121.2(12) . . ?
N1 C1 C2 123.5(14) . . ?
C1 C2 C3 117.9(15) . . ?
C4 C3 C2 119.2(15) . . ?
C3 C4 C5 121.3(15) . . ?
N2 C5 N1 115.1(13) . . ?
N2 C5 C4 125.8(13) . . ?
C4 C5 N1 119.0(12) . . ?
N2 C6 C7 124.0(14) . . ?
N3 C6 N2 116.0(13) . . ?
N3 C6 C7 119.8(14) . . ?
C8 C7 C6 121.7(16) . . ?
C7 C8 C9 118.1(15) . . ?
C10 C9 C8 118.9(14) . . ?
N3 C10 C9 123.3(13) . . ?
N4 C11 C12 123.3(16) . . ?
C13 C12 C11 118.7(16) . . ?
C12 C13 C14 120.9(16) . . ?
C13 C14 C15 118.0(16) . . ?
N4 C15 N5 117.4(12) . . ?
N4 C15 C14 120.1(14) . . ?
C14 C15 N5 122.5(14) . . ?
N5 C16 N6 117.7(13) . . ?
N5 C16 C17 124.2(13) . . ?
C17 C16 N6 118.0(13) . . ?
C16 C17 C18 120.5(15) . . ?
C19 C18 C17 119.8(16) . . ?
C18 C19 C20 118.2(15) . . ?
N6 C20 C19 122.5(14) . . ?
N7 C21 C22 122.0(16) . . ?
C23 C22 C21 117.8(16) . . ?
C22 C23 C24 121.2(16) . . ?
C25 C24 C23 119.0(15) . . ?
N8 C25 N7 113.4(12) . . ?
C24 C25 N7 121.0(14) . . ?
C24 C25 N8 125.5(14) . . ?
N8 C26 N9 117.5(12) . . ?
N8 C26 C27 124.5(13) . . ?
N9 C26 C27 117.9(13) . . ?
C28 C27 C26 120.6(15) . . ?
C27 C28 C29 119.9(14) . . ?
C30 C29 C28 118.3(14) . . ?
N9 C30 C29 122.3(15) . . ?
N10 C31 C32 122.0(15) . . ?
C33 C32 C31 120.5(16) . . ?
C32 C33 C34 118.6(16) . . ?
C33 C34 C35 119.5(18) . . ?
N10 C35 C34 120.1(15) . . ?
N11 C35 N10 117.0(13) . . ?
N11 C35 C34 122.4(16) . . ?
N11 C36 C37 123.5(14) . . ?
N12 C36 N11 119.1(13) . . ?
N12 C36 C37 117.3(14) . . ?
C38 C37 C36 121.3(17) . . ?
C39 C38 C37 119.5(16) . . ?
C40 C39 C38 116.8(14) . . ?
N12 C40 C39 123.9(14) . . ?
C43 O1 Pd1 176.4(13) . . ?
O1 C43 C44 123.2(18) . . ?
O1 C43 C45 122.0(19) . . ?
C44 C43 C45 114.8(17) . . ?
F2 P1 F1 178.7(7) . . ?
F2 P1 F3 92.0(6) . . ?
F2 P1 F6 91.0(6) . . ?
F3 P1 F1 89.2(6) . . ?
F3 P1 F6 89.4(7) . . ?
F4 P1 F1 90.1(6) . . ?
F4 P1 F2 88.6(6) . . ?
F4 P1 F3 178.9(8) . . ?
F4 P1 F6 89.8(8) . . ?
F5 P1 F1 90.8(6) . . ?
F5 P1 F2 89.5(6) . . ?
F5 P1 F3 91.2(8) . . ?
F5 P1 F4 89.6(8) . . ?
F5 P1 F6 179.2(8) . . ?
F6 P1 F1 88.6(6) . . ?
F7 P2 F9 89.6(7) . . ?
F7 P2 F10 89.1(7) . . ?
F7 P2 F11 84.5(9) . . ?
F7 P2 F12 89.0(9) . . ?
F8 P2 F7 174.5(9) . . ?
F8 P2 F9 89.1(7) . . ?
F8 P2 F10 92.2(7) . . ?
F8 P2 F11 90.2(9) . . ?
F8 P2 F12 96.3(10) . . ?
F9 P2 F10 178.7(6) . . ?
F11 P2 F9 91.3(7) . . ?
F11 P2 F10 89.0(7) . . ?
F12 P2 F9 88.8(6) . . ?
F12 P2 F10 90.8(7) . . ?
F12 P2 F11 173.5(9) . . ?
C47 O4 C48 114.9(15) . . ?
O4 C47 C46 111.6(14) . . ?
O4 C48 C49 110.7(14) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ic17429
_database_code_depnum_ccdc_archive 'CCDC 1582136'
_audit_update_record             
;
2017-10-26 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43.50 H40 Cl5 F6 Fe N12 O P Ru2'
_chemical_formula_weight         1327.08

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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'

_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                   11.5723(4)
_cell_length_b                   21.3821(7)
_cell_length_c                   20.4312(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.9440(11)
_cell_angle_gamma                90
_cell_volume                     5048.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7896
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_F_000             2644
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.242
_shelx_estimated_absorpt_T_min   0.747
_shelx_estimated_absorpt_T_max   0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7071
_exptl_absorpt_correction_T_max  0.7674
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32579
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.905
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11585
_reflns_number_gt                9593
_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 SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0587P)²+18.3134P] 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         11585
_refine_ls_number_parameters     658
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1547
_refine_ls_wR_factor_gt          0.1471
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.157
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru -0.7732(2) 0.20545(10) 0.37687(8) 0.0228(3) Uani 0.535(4) 1 d . . P A 1
Fe1 Fe -0.8233(5) 0.2828(3) 0.15265(17) 0.0231(4) Uani 0.535(4) 1 d . . P A 1
Ru1' Ru -0.8218(3) 0.27815(16) 0.16884(11) 0.0231(4) Uani 0.465(4) 1 d . . P A
2
Fe1' Fe -0.7673(5) 0.1987(2) 0.39188(18) 0.0228(3) Uani 0.465(4) 1 d . . P A 2
Ru2 Ru -0.79715(3) 0.24322(2) 0.27353(2) 0.02014(10) Uani 1 1 d . . . . .
Cl1 Cl -0.75244(12) 0.15999(7) 0.49276(6) 0.0398(3) Uani 1 1 d . . . . .
Cl2 Cl -0.85039(12) 0.31787(7) 0.05044(6) 0.0398(3) Uani 1 1 d . . . . .
N1 N -0.8502(3) 0.12087(18) 0.34136(18) 0.0271(8) Uani 1 1 d . . . . .
N2 N -0.9248(3) 0.18062(18) 0.25502(18) 0.0256(8) Uani 1 1 d . . . . .
N3 N -0.9934(3) 0.24198(18) 0.16848(18) 0.0249(8) Uani 1 1 d . . . . .
N4 N -0.6885(4) 0.28963(19) 0.40348(19) 0.0294(9) Uani 1 1 d . . . . .
N5 N -0.6686(3) 0.30533(18) 0.29224(18) 0.0256(8) Uani 1 1 d . . . . .
N6 N -0.6491(3) 0.31301(18) 0.18057(18) 0.0251(8) Uani 1 1 d . . . . .
N7 N -0.6105(3) 0.16930(19) 0.34979(18) 0.0273(8) Uani 1 1 d . . . . .
N8 N -0.6833(3) 0.17892(18) 0.24289(18) 0.0237(8) Uani 1 1 d . . . . .
N9 N -0.7632(3) 0.18898(19) 0.13702(18) 0.0280(8) Uani 1 1 d . . . . .
N10 N -0.9414(4) 0.24095(18) 0.39138(18) 0.0271(8) Uani 1 1 d . . . . .
N11 N -0.9155(3) 0.30484(18) 0.30190(18) 0.0252(8) Uani 1 1 d . . . . .
N12 N -0.8869(3) 0.36183(19) 0.20801(19) 0.0274(8) Uani 1 1 d . . . . .
C1 C -0.8287(5) 0.0644(2) 0.3696(2) 0.0342(11) Uani 1 1 d . . . . .
H1 H -0.7777 0.0623 0.4075 0.041 Uiso 1 1 calc DR U . . .
C2 C -0.8779(5) 0.0100(3) 0.3453(3) 0.0425(13) Uani 1 1 d . . . . .
H2 H -0.8627 -0.0288 0.3667 0.051 Uiso 1 1 calc R U . . .
C3 C -0.9497(6) 0.0130(3) 0.2894(3) 0.0465(15) Uani 1 1 d . . . . .
H3 H -0.9856 -0.0238 0.2722 0.056 Uiso 1 1 calc R U . . .
C4 C -0.9691(5) 0.0690(3) 0.2588(3) 0.0403(13) Uani 1 1 d . . . . .
H4 H -1.0164 0.0711 0.2195 0.048 Uiso 1 1 calc R U . . .
C5 C -0.9189(4) 0.1233(2) 0.2856(2) 0.0272(10) Uani 1 1 d . . . . .
C6 C -1.0176(4) 0.1987(2) 0.2140(2) 0.0268(10) Uani 1 1 d . . . . .
C7 C -1.1311(5) 0.1794(3) 0.2217(3) 0.0423(13) Uani 1 1 d . . . . .
H7 H -1.1471 0.1490 0.2539 0.051 Uiso 1 1 calc R U . . .
C8 C -1.2198(5) 0.2042(3) 0.1829(3) 0.0462(15) Uani 1 1 d . . . . .
H8 H -1.2973 0.1912 0.1881 0.055 Uiso 1 1 calc R U . . .
C9 C -1.1951(5) 0.2480(3) 0.1363(2) 0.0383(12) Uani 1 1 d . . . . .
H9 H -1.2550 0.2653 0.1084 0.046 Uiso 1 1 calc R U . . .
C10 C -1.0817(4) 0.2663(3) 0.1310(2) 0.0320(11) Uani 1 1 d . . . . .
H10 H -1.0650 0.2974 0.0996 0.038 Uiso 1 1 calc R U . . .
C11 C -0.6749(5) 0.3090(3) 0.4665(2) 0.0378(12) Uani 1 1 d . . . . .
H11 H -0.7016 0.2826 0.5000 0.045 Uiso 1 1 calc R U . . .
C12 C -0.6243(6) 0.3651(3) 0.4846(3) 0.0457(14) Uani 1 1 d . . . . .
H12 H -0.6143 0.3765 0.5295 0.055 Uiso 1 1 calc R U . . .
C13 C -0.5888(5) 0.4042(3) 0.4367(3) 0.0438(14) Uani 1 1 d . . . . .
H13 H -0.5547 0.4435 0.4477 0.053 Uiso 1 1 calc R U . . .
C14 C -0.6032(5) 0.3858(2) 0.3717(3) 0.0352(12) Uani 1 1 d . . . . .
H14 H -0.5812 0.4131 0.3379 0.042 Uiso 1 1 calc R U . . .
C15 C -0.6497(4) 0.3275(2) 0.3559(2) 0.0276(10) Uani 1 1 d . . . . .
C16 C -0.5993(4) 0.3213(2) 0.2423(2) 0.0256(9) Uani 1 1 d . . . . .
C17 C -0.4836(4) 0.3397(2) 0.2513(2) 0.0319(11) Uani 1 1 d . . . . .
H17 H -0.4499 0.3448 0.2943 0.038 Uiso 1 1 calc R U . . .
C18 C -0.4187(5) 0.3505(3) 0.1980(3) 0.0372(12) Uani 1 1 d . . . . .
H18 H -0.3403 0.3633 0.2039 0.045 Uiso 1 1 calc R U . . .
C19 C -0.4691(5) 0.3425(3) 0.1355(3) 0.0379(12) Uani 1 1 d . . . . .
H19 H -0.4259 0.3497 0.0979 0.046 Uiso 1 1 calc R U . . .
C20 C -0.5822(4) 0.3239(2) 0.1292(2) 0.0313(11) Uani 1 1 d . . . . .
H20 H -0.6160 0.3183 0.0863 0.038 Uiso 1 1 calc R U . . .
C21 C -0.5209(4) 0.1577(2) 0.3933(2) 0.0339(11) Uani 1 1 d . . . . .
H21 H -0.5311 0.1665 0.4382 0.041 Uiso 1 1 calc R U . . .
C22 C -0.4165(5) 0.1340(3) 0.3766(3) 0.0415(13) Uani 1 1 d . . . . .
H22 H -0.3566 0.1256 0.4089 0.050 Uiso 1 1 calc DR U . . .
C23 C -0.4017(5) 0.1226(3) 0.3107(3) 0.0372(12) Uani 1 1 d . . . . .
H23 H -0.3309 0.1055 0.2974 0.045 Uiso 1 1 calc R U . . .
C24 C -0.4890(4) 0.1360(2) 0.2644(2) 0.0304(10) Uani 1 1 d . . . . .
H24 H -0.4782 0.1294 0.2191 0.037 Uiso 1 1 calc R U . . .
C25 C -0.5942(4) 0.1596(2) 0.2851(2) 0.0245(9) Uani 1 1 d . . . . .
C26 C -0.7076(4) 0.1522(2) 0.1824(2) 0.0257(9) Uani 1 1 d . . . . .
C27 C -0.6879(5) 0.0891(2) 0.1689(3) 0.0381(12) Uani 1 1 d . . . . .
H27 H -0.6518 0.0628 0.2013 0.046 Uiso 1 1 calc R U . . .
C28 C -0.7212(6) 0.0653(3) 0.1082(3) 0.0517(16) Uani 1 1 d . . . . .
H28 H -0.7067 0.0227 0.0982 0.062 Uiso 1 1 calc R U . . .
C29 C -0.7755(6) 0.1034(3) 0.0623(3) 0.0554(17) Uani 1 1 d . . . . .
H29 H -0.7983 0.0878 0.0201 0.067 Uiso 1 1 calc R U . . .
C30 C -0.7963(5) 0.1643(3) 0.0781(3) 0.0405(13) Uani 1 1 d . . . . .
H30 H -0.8355 0.1903 0.0465 0.049 Uiso 1 1 calc R U . . .
C31 C -1.0115(5) 0.2155(3) 0.4353(2) 0.0347(11) Uani 1 1 d . . . . .
H31 H -0.9797 0.1847 0.4645 0.042 Uiso 1 1 calc R U . . .
C32 C -1.1253(5) 0.2314(3) 0.4402(3) 0.0441(14) Uani 1 1 d . . . . .
H32 H -1.1708 0.2124 0.4721 0.053 Uiso 1 1 calc R U . . .
C33 C -1.1719(5) 0.2758(3) 0.3974(3) 0.0420(13) Uani 1 1 d . . . . .
H33 H -1.2508 0.2877 0.3995 0.050 Uiso 1 1 calc R U . . .
C34 C -1.1047(4) 0.3027(2) 0.3521(3) 0.0336(11) Uani 1 1 d . . . . .
H34 H -1.1364 0.3333 0.3226 0.040 Uiso 1 1 calc R U . . .
C35 C -0.9886(4) 0.2847(2) 0.3494(2) 0.0269(10) Uani 1 1 d . . . . .
C36 C -0.9317(4) 0.3601(2) 0.2680(2) 0.0264(10) Uani 1 1 d . . . . .
C37 C -0.9855(5) 0.4132(2) 0.2932(3) 0.0353(11) Uani 1 1 d . . . . .
H37 H -1.0170 0.4119 0.3352 0.042 Uiso 1 1 calc R U . . .
C38 C -0.9922(5) 0.4665(2) 0.2567(3) 0.0411(13) Uani 1 1 d . . . . .
H38 H -1.0301 0.5023 0.2728 0.049 Uiso 1 1 calc R U . . .
C39 C -0.9434(6) 0.4685(3) 0.1960(3) 0.0446(14) Uani 1 1 d . . . . .
H39 H -0.9460 0.5057 0.1705 0.053 Uiso 1 1 calc R U . . .
C40 C -0.8917(5) 0.4157(2) 0.1737(3) 0.0369(12) Uani 1 1 d . . . . .
H40 H -0.8577 0.4170 0.1324 0.044 Uiso 1 1 calc DR U . . .
P1 P -1.21316(15) -0.01728(9) 0.13388(8) 0.0516(4) Uani 1 1 d . . . . .
F1 F -1.1942(4) 0.0039(2) 0.0618(2) 0.0854(14) Uani 1 1 d . . . . .
F2 F -1.0803(3) -0.0138(2) 0.1530(3) 0.0818(15) Uani 1 1 d . . . . .
F3 F -1.1899(5) -0.0877(2) 0.1089(3) 0.1000(18) Uani 1 1 d . . . . .
F4 F -1.3464(4) -0.0221(3) 0.1154(3) 0.0910(15) Uani 1 1 d . U . . .
F5 F -1.2275(5) 0.0516(3) 0.1541(3) 0.119(2) Uani 1 1 d . U . . .
F6 F -1.2341(6) -0.0476(4) 0.2019(3) 0.136(2) Uani 1 1 d . U . . .
C41 C -0.9255(9) 0.3973(4) 0.5485(3) 0.103(3) Uani 1 1 d D U . . .
H41A H -0.8495 0.4057 0.5712 0.123 Uiso 0.637(5) 1 calc R U P B 1
H41B H -0.9807 0.4289 0.5637 0.123 Uiso 0.637(5) 1 calc R U P B 1
H41C H -0.8495 0.4057 0.5712 0.123 Uiso 0.363(5) 1 calc R U P B 1
H41D H -0.9807 0.4289 0.5637 0.123 Uiso 0.363(5) 1 calc R U P B 1
Cl3 Cl -0.97186(17) 0.32420(10) 0.57107(10) 0.0700(5) Uani 1 1 d D . . . .
Cl4 Cl -0.9121(4) 0.4071(2) 0.46250(17) 0.0867(11) Uani 0.637(5) 1 d D . P B 1
Cl4' Cl -0.9913(8) 0.4193(4) 0.4766(3) 0.0867(11) Uani 0.363(5) 1 d D . P B 2
C42 C -1.3464(13) 0.4882(5) 0.0614(5) 0.068(4) Uani 0.5 1 d D . P C 1
H42A H -1.3121 0.4582 0.0311 0.082 Uiso 0.5 1 calc R U P C 1
H42B H -1.4256 0.4734 0.0692 0.082 Uiso 0.5 1 calc R U P C 1
Cl5 Cl -1.2670(5) 0.4856(2) 0.1346(2) 0.0918(15) Uani 0.5 1 d D . P C 1
Cl6 Cl -1.3574(5) 0.5584(2) 0.0231(3) 0.1030(16) Uani 0.5 1 d D U P C 1
O1 O -0.9783(16) 0.5123(13) -0.0037(11) 0.169(6) Uiso 0.5 1 d D . P D -2
C43 C -1.1831(17) 0.5226(14) 0.0120(11) 0.169(6) Uiso 0.5 1 d D . P D -2
H43A H -1.2583 0.5079 -0.0061 0.253 Uiso 0.5 1 calc R U P D -2
H43B H -1.1732 0.5103 0.0582 0.253 Uiso 0.5 1 calc R U P D -2
H43C H -1.1795 0.5683 0.0086 0.253 Uiso 0.5 1 calc R U P D -2
C44 C -1.0895(16) 0.4945(7) -0.0253(8) 0.169(6) Uiso 0.5 1 d D . P D -2
H44A H -1.0954 0.4484 -0.0226 0.202 Uiso 0.5 1 calc R U P D -2
H44B H -1.1017 0.5063 -0.0720 0.202 Uiso 0.5 1 calc R U P D -2
C45 C -0.8980(19) 0.5208(13) -0.0505(12) 0.169(6) Uiso 0.5 1 d D . P D -2
H45A H -0.8866 0.5662 -0.0570 0.202 Uiso 0.5 1 calc R U P D -2
H45B H -0.9295 0.5032 -0.0926 0.202 Uiso 0.5 1 calc R U P D -2
C46 C -0.7820(18) 0.4911(13) -0.0338(10) 0.169(6) Uiso 0.5 1 d D . P D -2
H46A H -0.7299 0.4991 -0.0691 0.253 Uiso 0.5 1 calc R U P D -2
H46B H -0.7489 0.5091 0.0072 0.253 Uiso 0.5 1 calc R U P D -2
H46C H -0.7919 0.4459 -0.0284 0.253 Uiso 0.5 1 calc R U P D -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N4 2.108(5) . ?
Ru1 N10 2.124(5) . ?
Ru1 N1 2.127(5) . ?
Ru1 N7 2.135(5) . ?
Ru1 Ru2 2.2643(16) . ?
Ru1 Cl1 2.559(2) . ?
Fe1 N9 2.154(7) . ?
Fe1 N6 2.165(7) . ?
Fe1 N12 2.181(7) . ?
Fe1 N3 2.192(7) . ?
Fe1 Cl2 2.225(3) . ?
Fe1 Ru2 2.614(3) . ?
Ru1' N12 2.114(5) . ?
Ru1' N3 2.131(5) . ?
Ru1' N6 2.135(5) . ?
Ru1' N9 2.136(5) . ?
Ru1' Ru2 2.270(2) . ?
Ru1' Cl2 2.569(3) . ?
Fe1' N7 2.142(7) . ?
Fe1' N4 2.156(7) . ?
Fe1' N1 2.156(7) . ?
Fe1' N10 2.208(7) . ?
Fe1' Cl1 2.219(3) . ?
Fe1' Ru2 2.606(3) . ?
Ru2 N11 2.007(4) . ?
Ru2 N2 2.015(4) . ?
Ru2 N5 2.016(4) . ?
Ru2 N8 2.026(4) . ?
N1 C1 1.356(6) . ?
N1 C5 1.357(6) . ?
N2 C5 1.375(6) . ?
N2 C6 1.382(6) . ?
N3 C10 1.350(6) . ?
N3 C6 1.352(6) . ?
N4 C11 1.355(6) . ?
N4 C15 1.359(6) . ?
N5 C16 1.373(6) . ?
N5 C15 1.390(6) . ?
N6 C20 1.355(6) . ?
N6 C16 1.371(6) . ?
N7 C21 1.354(6) . ?
N7 C25 1.360(6) . ?
N8 C25 1.373(6) . ?
N8 C26 1.377(6) . ?
N9 C30 1.352(6) . ?
N9 C26 1.353(6) . ?
N10 C31 1.354(6) . ?
N10 C35 1.364(6) . ?
N11 C36 1.377(6) . ?
N11 C35 1.389(6) . ?
N12 C40 1.348(6) . ?
N12 C36 1.356(6) . ?
C1 C2 1.375(8) . ?
C2 C3 1.380(8) . ?
C3 C4 1.363(8) . ?
C4 C5 1.396(7) . ?
C6 C7 1.394(7) . ?
C7 C8 1.370(8) . ?
C8 C9 1.377(8) . ?
C9 C10 1.379(7) . ?
C11 C12 1.377(8) . ?
C12 C13 1.365(8) . ?
C13 C14 1.386(7) . ?
C14 C15 1.390(7) . ?
C16 C17 1.398(7) . ?
C17 C18 1.373(7) . ?
C18 C19 1.388(8) . ?
C19 C20 1.368(7) . ?
C21 C22 1.369(8) . ?
C22 C23 1.387(8) . ?
C23 C24 1.379(7) . ?
C24 C25 1.403(7) . ?
C26 C27 1.400(7) . ?
C27 C28 1.376(8) . ?
C28 C29 1.371(9) . ?
C29 C30 1.364(9) . ?
C31 C32 1.369(8) . ?
C32 C33 1.383(8) . ?
C33 C34 1.366(7) . ?
C34 C35 1.401(7) . ?
C36 C37 1.405(7) . ?
C37 C38 1.362(7) . ?
C38 C39 1.390(8) . ?
C39 C40 1.368(8) . ?
P1 F5 1.540(6) . ?
P1 F6 1.564(7) . ?
P1 F1 1.567(5) . ?
P1 F2 1.569(4) . ?
P1 F4 1.571(5) . ?
P1 F3 1.616(5) . ?
C41 Cl4' 1.685(8) . ?
C41 Cl3 1.724(7) . ?
C41 Cl4 1.784(7) . ?
C42 Cl6 1.695(9) . ?
C42 Cl5 1.715(8) . ?
O1 C45 1.380(10) . ?
O1 C44 1.392(10) . ?
C43 C44 1.484(10) . ?
C45 C46 1.508(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Ru1 N10 94.38(18) . . ?
N4 Ru1 N1 174.42(18) . . ?
N10 Ru1 N1 88.90(18) . . ?
N4 Ru1 N7 88.34(18) . . ?
N10 Ru1 N7 172.96(17) . . ?
N1 Ru1 N7 87.90(17) . . ?
N4 Ru1 Ru2 88.22(13) . . ?
N10 Ru1 Ru2 86.19(12) . . ?
N1 Ru1 Ru2 87.49(12) . . ?
N7 Ru1 Ru2 87.41(12) . . ?
N4 Ru1 Cl1 93.74(13) . . ?
N10 Ru1 Cl1 92.85(13) . . ?
N1 Ru1 Cl1 90.60(13) . . ?
N7 Ru1 Cl1 93.45(13) . . ?
Ru2 Ru1 Cl1 177.88(12) . . ?
N9 Fe1 N6 90.7(3) . . ?
N9 Fe1 N12 156.7(2) . . ?
N6 Fe1 N12 88.1(3) . . ?
N9 Fe1 N3 87.1(3) . . ?
N6 Fe1 N3 155.6(2) . . ?
N12 Fe1 N3 84.4(2) . . ?
N9 Fe1 Cl2 101.9(2) . . ?
N6 Fe1 Cl2 103.4(2) . . ?
N12 Fe1 Cl2 101.0(2) . . ?
N3 Fe1 Cl2 100.9(2) . . ?
N9 Fe1 Ru2 79.36(17) . . ?
N6 Fe1 Ru2 77.67(16) . . ?
N12 Fe1 Ru2 77.69(16) . . ?
N3 Fe1 Ru2 78.03(16) . . ?
Cl2 Fe1 Ru2 178.3(3) . . ?
N12 Ru1' N3 87.62(19) . . ?
N12 Ru1' N6 90.7(2) . . ?
N3 Ru1' N6 173.72(18) . . ?
N12 Ru1' N9 174.4(2) . . ?
N3 Ru1' N9 89.2(2) . . ?
N6 Ru1' N9 92.0(2) . . ?
N12 Ru1' Ru2 87.23(14) . . ?
N3 Ru1' Ru2 87.46(14) . . ?
N6 Ru1' Ru2 86.42(14) . . ?
N9 Ru1' Ru2 88.09(15) . . ?
N12 Ru1' Cl2 92.61(15) . . ?
N3 Ru1' Cl2 92.39(14) . . ?
N6 Ru1' Cl2 93.72(14) . . ?
N9 Ru1' Cl2 92.06(14) . . ?
Ru2 Ru1' Cl2 179.78(19) . . ?
N7 Fe1' N4 86.9(2) . . ?
N7 Fe1' N1 87.0(2) . . ?
N4 Fe1' N1 157.5(2) . . ?
N7 Fe1' N10 155.5(2) . . ?
N4 Fe1' N10 90.7(2) . . ?
N1 Fe1' N10 86.0(2) . . ?
N7 Fe1' Cl1 103.7(2) . . ?
N4 Fe1' Cl1 102.8(2) . . ?
N1 Fe1' Cl1 99.7(2) . . ?
N10 Fe1' Cl1 100.6(2) . . ?
N7 Fe1' Ru2 79.00(16) . . ?
N4 Fe1' Ru2 78.89(16) . . ?
N1 Fe1' Ru2 78.66(16) . . ?
N10 Fe1' Ru2 76.61(15) . . ?
Cl1 Fe1' Ru2 176.8(3) . . ?
N11 Ru2 N2 89.18(16) . . ?
N11 Ru2 N5 91.17(16) . . ?
N2 Ru2 N5 179.58(17) . . ?
N11 Ru2 N8 177.54(16) . . ?
N2 Ru2 N8 88.48(16) . . ?
N5 Ru2 N8 91.17(16) . . ?
N11 Ru2 Ru1 91.00(12) . . ?
N2 Ru2 Ru1 89.51(12) . . ?
N5 Ru2 Ru1 90.25(12) . . ?
N8 Ru2 Ru1 89.75(12) . . ?
N11 Ru2 Ru1' 90.09(14) . . ?
N2 Ru2 Ru1' 89.22(14) . . ?
N5 Ru2 Ru1' 91.01(14) . . ?
N8 Ru2 Ru1' 89.11(13) . . ?
N11 Ru2 Fe1' 91.83(16) . . ?
N2 Ru2 Fe1' 89.55(16) . . ?
N5 Ru2 Fe1' 90.20(16) . . ?
N8 Ru2 Fe1' 88.92(16) . . ?
Ru1' Ru2 Fe1' 177.70(15) . . ?
N11 Ru2 Fe1 90.71(17) . . ?
N2 Ru2 Fe1 89.41(17) . . ?
N5 Ru2 Fe1 90.81(17) . . ?
N8 Ru2 Fe1 88.49(16) . . ?
Ru1 Ru2 Fe1 177.96(14) . . ?
C1 N1 C5 118.6(4) . . ?
C1 N1 Ru1 123.2(3) . . ?
C5 N1 Ru1 118.1(3) . . ?
C1 N1 Fe1' 114.6(3) . . ?
C5 N1 Fe1' 126.8(3) . . ?
C5 N2 C6 122.9(4) . . ?
C5 N2 Ru2 119.2(3) . . ?
C6 N2 Ru2 117.9(3) . . ?
C10 N3 C6 118.5(4) . . ?
C10 N3 Ru1' 122.7(3) . . ?
C6 N3 Ru1' 118.2(3) . . ?
C10 N3 Fe1 114.9(3) . . ?
C6 N3 Fe1 126.4(3) . . ?
C11 N4 C15 118.2(4) . . ?
C11 N4 Ru1 122.4(3) . . ?
C15 N4 Ru1 119.3(3) . . ?
C11 N4 Fe1' 114.1(3) . . ?
C15 N4 Fe1' 127.7(3) . . ?
C16 N5 C15 122.7(4) . . ?
C16 N5 Ru2 118.5(3) . . ?
C15 N5 Ru2 118.7(3) . . ?
C20 N6 C16 117.4(4) . . ?
C20 N6 Ru1' 122.8(3) . . ?
C16 N6 Ru1' 119.7(3) . . ?
C20 N6 Fe1 114.1(3) . . ?
C16 N6 Fe1 128.5(3) . . ?
C21 N7 C25 118.1(4) . . ?
C21 N7 Ru1 123.5(3) . . ?
C25 N7 Ru1 118.3(3) . . ?
C21 N7 Fe1' 115.2(3) . . ?
C25 N7 Fe1' 126.7(3) . . ?
C25 N8 C26 123.5(4) . . ?
C25 N8 Ru2 119.3(3) . . ?
C26 N8 Ru2 116.9(3) . . ?
C30 N9 C26 119.1(4) . . ?
C30 N9 Ru1' 122.7(4) . . ?
C26 N9 Ru1' 117.2(3) . . ?
C30 N9 Fe1 114.7(4) . . ?
C26 N9 Fe1 125.8(3) . . ?
C31 N10 C35 117.3(4) . . ?
C31 N10 Ru1 122.2(3) . . ?
C35 N10 Ru1 119.8(3) . . ?
C31 N10 Fe1' 114.2(3) . . ?
C35 N10 Fe1' 128.3(3) . . ?
C36 N11 C35 123.0(4) . . ?
C36 N11 Ru2 119.7(3) . . ?
C35 N11 Ru2 116.6(3) . . ?
C40 N12 C36 119.1(4) . . ?
C40 N12 Ru1' 122.1(3) . . ?
C36 N12 Ru1' 118.6(3) . . ?
C40 N12 Fe1 113.4(3) . . ?
C36 N12 Fe1 127.0(3) . . ?
N1 C1 C2 122.4(5) . . ?
C1 C2 C3 118.7(5) . . ?
C4 C3 C2 119.9(5) . . ?
C3 C4 C5 119.7(5) . . ?
N1 C5 N2 115.4(4) . . ?
N1 C5 C4 120.7(4) . . ?
N2 C5 C4 123.6(4) . . ?
N3 C6 N2 115.2(4) . . ?
N3 C6 C7 120.7(4) . . ?
N2 C6 C7 123.8(4) . . ?
C8 C7 C6 120.2(5) . . ?
C7 C8 C9 119.1(5) . . ?
C8 C9 C10 118.7(5) . . ?
N3 C10 C9 122.7(5) . . ?
N4 C11 C12 123.2(5) . . ?
C13 C12 C11 118.8(5) . . ?
C12 C13 C14 119.1(5) . . ?
C13 C14 C15 120.3(5) . . ?
N4 C15 C14 120.3(4) . . ?
N4 C15 N5 115.2(4) . . ?
C14 C15 N5 124.3(4) . . ?
N6 C16 N5 114.7(4) . . ?
N6 C16 C17 120.8(4) . . ?
N5 C16 C17 124.4(4) . . ?
C18 C17 C16 120.2(5) . . ?
C17 C18 C19 119.2(5) . . ?
C20 C19 C18 118.4(5) . . ?
N6 C20 C19 124.0(5) . . ?
N7 C21 C22 124.0(5) . . ?
C21 C22 C23 117.5(5) . . ?
C24 C23 C22 120.5(5) . . ?
C23 C24 C25 118.9(5) . . ?
N7 C25 N8 115.3(4) . . ?
N7 C25 C24 120.9(4) . . ?
N8 C25 C24 123.6(4) . . ?
N9 C26 N8 116.3(4) . . ?
N9 C26 C27 120.1(4) . . ?
N8 C26 C27 123.4(4) . . ?
C28 C27 C26 119.6(5) . . ?
C29 C28 C27 119.5(6) . . ?
C30 C29 C28 119.1(5) . . ?
N9 C30 C29 122.5(5) . . ?
N10 C31 C32 124.0(5) . . ?
C31 C32 C33 118.1(5) . . ?
C34 C33 C32 120.0(5) . . ?
C33 C34 C35 119.5(5) . . ?
N10 C35 N11 114.4(4) . . ?
N10 C35 C34 121.1(4) . . ?
N11 C35 C34 124.2(4) . . ?
N12 C36 N11 115.5(4) . . ?
N12 C36 C37 120.4(4) . . ?
N11 C36 C37 124.1(4) . . ?
C38 C37 C36 119.3(5) . . ?
C37 C38 C39 120.1(5) . . ?
C40 C39 C38 118.4(5) . . ?
N12 C40 C39 122.7(5) . . ?
F5 P1 F6 97.7(4) . . ?
F5 P1 F1 90.0(4) . . ?
F6 P1 F1 172.1(4) . . ?
F5 P1 F2 90.3(3) . . ?
F6 P1 F2 89.6(4) . . ?
F1 P1 F2 92.1(3) . . ?
F5 P1 F4 90.5(3) . . ?
F6 P1 F4 89.5(3) . . ?
F1 P1 F4 88.7(3) . . ?
F2 P1 F4 178.8(3) . . ?
F5 P1 F3 175.3(4) . . ?
F6 P1 F3 86.0(4) . . ?
F1 P1 F3 86.4(3) . . ?
F2 P1 F3 86.9(3) . . ?
F4 P1 F3 92.3(3) . . ?
Cl4' C41 Cl3 110.7(6) . . ?
Cl3 C41 Cl4 114.5(5) . . ?
Cl6 C42 Cl5 117.1(7) . . ?
C45 O1 C44 117.4(12) . . ?
O1 C44 C43 114.3(11) . . ?
O1 C45 C46 114.2(11) . . ?

_refine_diff_density_max         1.827
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.120

