# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
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#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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data_4

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H38 N2 Pt'
_chemical_formula_weight         753.82

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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.4945(4)
_cell_length_b                   19.6731(7)
_cell_length_c                   19.6007(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.3070(10)
_cell_angle_gamma                90
_cell_volume                     4035.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9277
_cell_measurement_theta_min      2.318
_cell_measurement_theta_max      27.612

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_F_000             1504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    3.503
_shelx_estimated_absorpt_T_min   0.357
_shelx_estimated_absorpt_T_max   0.420
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.6680
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Bruker Apex 2'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'Psi scans and Omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36824
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_av_R_equivalents  0.0408
_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       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.318
_diffrn_reflns_theta_max         27.612
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9277
_reflns_number_gt                7921
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Apex 2 software package'
_computing_cell_refinement       'Bruker Apex 2 software package'
_computing_data_reduction        'Bruker Apex 2 software package'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-3 v2.02'
_computing_publication_material  'POV-ray v3.62'

_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)+(0.0307P)²+1.4102P] 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         9277
_refine_ls_number_parameters     403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0229
_refine_ls_wR_factor_ref         0.0658
_refine_ls_wR_factor_gt          0.0639
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.40151(2) 0.72613(2) 0.37479(2) 0.01779(4) Uani 1 1 d . . . . .
N1 N 0.3233(2) 0.66057(11) 0.29154(11) 0.0211(5) Uani 1 1 d . . . . .
N2 N 0.4909(2) 0.77334(11) 0.28924(12) 0.0216(5) Uani 1 1 d . . . . .
C1 C 0.2567(3) 0.60187(14) 0.28334(14) 0.0227(6) Uani 1 1 d . . . . .
C2 C 0.2011(3) 0.58269(15) 0.21844(15) 0.0285(6) Uani 1 1 d . . . . .
H2 H 0.1509 0.5425 0.2145 0.034 Uiso 1 1 calc R U . . .
C3 C 0.2175(3) 0.62098(16) 0.15999(14) 0.0302(7) Uani 1 1 d . . . . .
H3 H 0.1793 0.6077 0.1166 0.036 Uiso 1 1 calc R U . . .
C4 C 0.2915(3) 0.67903(15) 0.16744(13) 0.0260(6) Uani 1 1 d . . . . .
C5 C 0.3387(3) 0.69467(14) 0.23369(14) 0.0223(6) Uani 1 1 d . . . . .
C6 C 0.4234(3) 0.75157(15) 0.23270(14) 0.0223(6) Uani 1 1 d . . . . .
C7 C 0.4313(3) 0.77313(15) 0.16559(15) 0.0276(6) Uani 1 1 d . . . . .
C8 C 0.5199(3) 0.82409(16) 0.15587(15) 0.0327(7) Uani 1 1 d . . . . .
H8 H 0.5297 0.8424 0.1117 0.039 Uiso 1 1 calc R U . . .
C9 C 0.5934(3) 0.84731(16) 0.21290(15) 0.0304(7) Uani 1 1 d . . . . .
H9 H 0.6547 0.8820 0.2073 0.036 Uiso 1 1 calc R U . . .
C10 C 0.5801(3) 0.82097(15) 0.27916(14) 0.0238(6) Uani 1 1 d . . . . .
C11 C 0.3422(3) 0.73021(15) 0.11861(15) 0.0303(7) Uani 1 1 d . . . . .
H11A H 0.2723 0.7580 0.0963 0.036 Uiso 1 1 calc R U . . .
H11B H 0.3891 0.7075 0.0830 0.036 Uiso 1 1 calc R U . . .
C12 C 0.2522(3) 0.55438(14) 0.34228(14) 0.0226(6) Uani 1 1 d . . . . .
C13 C 0.3658(3) 0.52377(14) 0.36819(14) 0.0234(6) Uani 1 1 d . . . . .
C14 C 0.3607(3) 0.47626(14) 0.42068(14) 0.0271(6) Uani 1 1 d . . . . .
H14 H 0.4375 0.4551 0.4386 0.033 Uiso 1 1 calc R U . . .
C15 C 0.2465(3) 0.45902(15) 0.44748(16) 0.0327(7) Uani 1 1 d . . . . .
C16 C 0.1355(3) 0.49141(15) 0.42142(16) 0.0314(7) Uani 1 1 d . . . . .
H16 H 0.0568 0.4806 0.4399 0.038 Uiso 1 1 calc R U . . .
C17 C 0.1364(3) 0.53878(15) 0.36949(15) 0.0278(6) Uani 1 1 d . . . . .
C18 C 0.4936(3) 0.54156(16) 0.34251(15) 0.0285(6) Uani 1 1 d . . . . .
H18A H 0.4849 0.5453 0.2925 0.043 Uiso 1 1 calc R U . . .
H18B H 0.5556 0.5059 0.3560 0.043 Uiso 1 1 calc R U . . .
H18C H 0.5232 0.5850 0.3623 0.043 Uiso 1 1 calc R U . . .
C19 C 0.2426(4) 0.40721(19) 0.50549(19) 0.0512(10) Uani 1 1 d . . . . .
H19A H 0.3263 0.3854 0.5133 0.077 Uiso 1 1 calc R U . . .
H19B H 0.1777 0.3727 0.4930 0.077 Uiso 1 1 calc R U . . .
H19C H 0.2211 0.4304 0.5474 0.077 Uiso 1 1 calc R U . . .
C20 C 0.0136(3) 0.57388(18) 0.34532(17) 0.0384(8) Uani 1 1 d . . . . .
H20A H -0.0547 0.5594 0.3736 0.058 Uiso 1 1 calc R U . . .
H20B H -0.0093 0.5619 0.2974 0.058 Uiso 1 1 calc R U . . .
H20C H 0.0249 0.6232 0.3493 0.058 Uiso 1 1 calc R U . . .
C21 C 0.6746(3) 0.84001(15) 0.33632(14) 0.0250(6) Uani 1 1 d . . . . .
C22 C 0.6793(3) 0.90649(16) 0.36249(16) 0.0317(7) Uani 1 1 d . . . . .
C23 C 0.7764(3) 0.92294(19) 0.41214(18) 0.0439(9) Uani 1 1 d . . . . .
H23 H 0.7809 0.9678 0.4300 0.053 Uiso 1 1 calc R U . . .
C24 C 0.8664(3) 0.8756(2) 0.43606(19) 0.0471(9) Uani 1 1 d . . . . .
C25 C 0.8581(3) 0.8109(2) 0.41012(18) 0.0446(9) Uani 1 1 d . . . . .
H25 H 0.9197 0.7783 0.4265 0.053 Uiso 1 1 calc R U . . .
C26 C 0.7642(3) 0.79128(18) 0.36129(17) 0.0330(7) Uani 1 1 d . . . . .
C27 C 0.5797(3) 0.95856(17) 0.33902(18) 0.0387(8) Uani 1 1 d . . . . .
H27A H 0.5951 1.0008 0.3649 0.058 Uiso 1 1 calc R U . . .
H27B H 0.4945 0.9411 0.3468 0.058 Uiso 1 1 calc R U . . .
H27C H 0.5848 0.9676 0.2901 0.058 Uiso 1 1 calc R U . . .
C28 C 0.9691(4) 0.8949(3) 0.4917(2) 0.0797(16) Uani 1 1 d . . . . .
H28A H 0.9287 0.9105 0.5323 0.120 Uiso 1 1 calc R U . . .
H28B H 1.0222 0.9314 0.4750 0.120 Uiso 1 1 calc R U . . .
H28C H 1.0227 0.8552 0.5035 0.120 Uiso 1 1 calc R U . . .
C29 C 0.7578(4) 0.71872(18) 0.3359(2) 0.0496(10) Uani 1 1 d . . . . .
H29A H 0.8357 0.6945 0.3525 0.074 Uiso 1 1 calc R U . . .
H29B H 0.7503 0.7185 0.2858 0.074 Uiso 1 1 calc R U . . .
H29C H 0.6833 0.6961 0.3529 0.074 Uiso 1 1 calc R U . . .
C30 C 0.4622(3) 0.79455(15) 0.44519(14) 0.0242(6) Uani 1 1 d . . . . .
C31 C 0.5715(3) 0.78491(16) 0.48955(16) 0.0305(7) Uani 1 1 d . . . . .
H31 H 0.6184 0.7438 0.4871 0.037 Uiso 1 1 calc R U . . .
C32 C 0.6132(3) 0.8339(2) 0.53713(17) 0.0441(9) Uani 1 1 d . . . . .
H32 H 0.6880 0.8260 0.5664 0.053 Uiso 1 1 calc R U . . .
C33 C 0.5473(4) 0.89351(19) 0.54212(19) 0.0504(10) Uani 1 1 d . . . . .
H33 H 0.5768 0.9273 0.5742 0.060 Uiso 1 1 calc R U . . .
C34 C 0.4372(4) 0.90416(17) 0.49997(18) 0.0466(9) Uani 1 1 d . . . . .
H34 H 0.3901 0.9451 0.5035 0.056 Uiso 1 1 calc R U . . .
C35 C 0.3958(3) 0.85491(15) 0.45258(15) 0.0338(7) Uani 1 1 d . . . . .
H35 H 0.3196 0.8627 0.4243 0.041 Uiso 1 1 calc R U . . .
C36 C 0.2996(3) 0.68641(14) 0.44670(13) 0.0199(5) Uani 1 1 d . . . . .
C37 C 0.1744(3) 0.70866(16) 0.45331(15) 0.0281(6) Uani 1 1 d . . . . .
H37 H 0.1394 0.7432 0.4236 0.034 Uiso 1 1 calc R U . . .
C38 C 0.0995(3) 0.68117(17) 0.50262(15) 0.0332(7) Uani 1 1 d . . . . .
H38 H 0.0147 0.6970 0.5059 0.040 Uiso 1 1 calc R U . . .
C39 C 0.1487(3) 0.63104(16) 0.54656(15) 0.0337(7) Uani 1 1 d . . . . .
H39 H 0.0981 0.6125 0.5802 0.040 Uiso 1 1 calc R U . . .
C40 C 0.2718(3) 0.60825(15) 0.54102(14) 0.0290(7) Uani 1 1 d . . . . .
H40 H 0.3060 0.5734 0.5706 0.035 Uiso 1 1 calc R U . . .
C41 C 0.3459(3) 0.63619(14) 0.49229(13) 0.0229(6) Uani 1 1 d . . . . .
H41 H 0.4311 0.6205 0.4899 0.027 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
Pt1 C36 1.992(3) . ?
Pt1 C30 1.997(3) . ?
Pt1 N2 2.189(2) . ?
Pt1 N1 2.190(2) . ?
N1 C5 1.338(3) . ?
N1 C1 1.353(3) . ?
N2 C6 1.340(4) . ?
N2 C10 1.350(3) . ?
C1 C2 1.411(4) . ?
C1 C12 1.489(4) . ?
C2 C3 1.393(4) . ?
C3 C4 1.382(4) . ?
C4 C5 1.389(4) . ?
C4 C11 1.513(4) . ?
C5 C6 1.431(4) . ?
C6 C7 1.391(4) . ?
C7 C8 1.390(4) . ?
C7 C11 1.519(5) . ?
C8 C9 1.387(4) . ?
C9 C10 1.415(4) . ?
C10 C21 1.487(4) . ?
C12 C13 1.397(4) . ?
C12 C17 1.398(4) . ?
C13 C14 1.394(4) . ?
C13 C18 1.508(4) . ?
C14 C15 1.387(4) . ?
C15 C16 1.391(5) . ?
C15 C19 1.530(4) . ?
C16 C17 1.380(4) . ?
C17 C20 1.507(4) . ?
C21 C22 1.404(4) . ?
C21 C26 1.405(4) . ?
C22 C23 1.394(4) . ?
C22 C27 1.510(4) . ?
C23 C24 1.383(5) . ?
C24 C25 1.370(6) . ?
C24 C28 1.522(5) . ?
C25 C26 1.377(5) . ?
C26 C29 1.512(5) . ?
C30 C35 1.390(4) . ?
C30 C31 1.399(4) . ?
C31 C32 1.389(4) . ?
C32 C33 1.368(5) . ?
C33 C34 1.385(5) . ?
C34 C35 1.389(4) . ?
C36 C41 1.395(4) . ?
C36 C37 1.400(4) . ?
C37 C38 1.399(4) . ?
C38 C39 1.383(5) . ?
C39 C40 1.380(4) . ?
C40 C41 1.390(4) . ?

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
C36 Pt1 C30 86.32(11) . . ?
C36 Pt1 N2 172.92(10) . . ?
C30 Pt1 N2 96.34(10) . . ?
C36 Pt1 N1 96.03(9) . . ?
C30 Pt1 N1 173.51(10) . . ?
N2 Pt1 N1 80.64(9) . . ?
C5 N1 C1 114.9(2) . . ?
C5 N1 Pt1 105.90(18) . . ?
C1 N1 Pt1 138.78(18) . . ?
C6 N2 C10 115.5(2) . . ?
C6 N2 Pt1 105.53(18) . . ?
C10 N2 Pt1 138.48(19) . . ?
N1 C1 C2 120.7(3) . . ?
N1 C1 C12 119.3(2) . . ?
C2 C1 C12 119.8(3) . . ?
C3 C2 C1 121.9(3) . . ?
C4 C3 C2 117.6(3) . . ?
C3 C4 C5 116.1(3) . . ?
C3 C4 C11 134.8(3) . . ?
C5 C4 C11 109.1(3) . . ?
N1 C5 C4 128.6(3) . . ?
N1 C5 C6 121.2(2) . . ?
C4 C5 C6 109.8(2) . . ?
N2 C6 C7 128.3(3) . . ?
N2 C6 C5 122.0(2) . . ?
C7 C6 C5 109.4(3) . . ?
C8 C7 C6 116.0(3) . . ?
C8 C7 C11 134.9(3) . . ?
C6 C7 C11 109.0(3) . . ?
C9 C8 C7 117.7(3) . . ?
C8 C9 C10 122.1(3) . . ?
N2 C10 C9 120.4(3) . . ?
N2 C10 C21 119.7(2) . . ?
C9 C10 C21 119.5(3) . . ?
C4 C11 C7 102.5(2) . . ?
C13 C12 C17 120.6(3) . . ?
C13 C12 C1 118.5(2) . . ?
C17 C12 C1 120.9(3) . . ?
C14 C13 C12 118.6(3) . . ?
C14 C13 C18 119.1(3) . . ?
C12 C13 C18 122.3(2) . . ?
C15 C14 C13 121.7(3) . . ?
C14 C15 C16 118.2(3) . . ?
C14 C15 C19 121.1(3) . . ?
C16 C15 C19 120.6(3) . . ?
C17 C16 C15 121.9(3) . . ?
C16 C17 C12 119.0(3) . . ?
C16 C17 C20 119.2(3) . . ?
C12 C17 C20 121.8(3) . . ?
C22 C21 C26 120.3(3) . . ?
C22 C21 C10 120.8(3) . . ?
C26 C21 C10 118.8(3) . . ?
C23 C22 C21 118.3(3) . . ?
C23 C22 C27 120.6(3) . . ?
C21 C22 C27 121.1(3) . . ?
C24 C23 C22 121.7(4) . . ?
C25 C24 C23 118.5(3) . . ?
C25 C24 C28 121.2(4) . . ?
C23 C24 C28 120.3(4) . . ?
C24 C25 C26 122.8(3) . . ?
C25 C26 C21 118.4(3) . . ?
C25 C26 C29 120.4(3) . . ?
C21 C26 C29 121.2(3) . . ?
C35 C30 C31 116.4(3) . . ?
C35 C30 Pt1 120.7(2) . . ?
C31 C30 Pt1 122.8(2) . . ?
C32 C31 C30 121.7(3) . . ?
C33 C32 C31 120.5(3) . . ?
C32 C33 C34 119.4(3) . . ?
C33 C34 C35 119.9(3) . . ?
C34 C35 C30 122.1(3) . . ?
C41 C36 C37 116.5(2) . . ?
C41 C36 Pt1 123.5(2) . . ?
C37 C36 Pt1 120.0(2) . . ?
C38 C37 C36 121.5(3) . . ?
C39 C38 C37 120.2(3) . . ?
C40 C39 C38 119.4(3) . . ?
C39 C40 C41 120.1(3) . . ?
C40 C41 C36 122.3(3) . . ?

_refine_diff_density_max         0.431
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.091

_shelxl_version_number           2013-4


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.685 0.250 539 129 ' '
2 0.000 0.807 0.750 539 129 ' '
_platon_squeeze_details          ?
_database_code_depnum_ccdc_archive 'CCDC 991907'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_5

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H57 K N2 O4 Pt'
_chemical_formula_weight         972.15

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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   12.0476(6)
_cell_length_b                   15.8026(7)
_cell_length_c                   12.8251(7)
_cell_angle_alpha                90
_cell_angle_beta                 114.284(2)
_cell_angle_gamma                90
_cell_volume                     2225.64(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    19867
_cell_measurement_theta_min      2.341
_cell_measurement_theta_max      27.525

_exptl_crystal_description       Plate
_exptl_crystal_colour            Purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_F_000             988
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.570
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    3.291
_shelx_estimated_absorpt_T_min   0.256
_shelx_estimated_absorpt_T_max   0.922
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.5450
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Bruker Apex 2'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'Psi scans and Omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19867
_diffrn_reflns_av_unetI/netI     0.0787
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.341
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.820
_diffrn_reflns_point_group_measured_fraction_full 0.855
_reflns_number_total             8410
_reflns_number_gt                7236
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.594
_reflns_Friedel_fraction_max     0.634
_reflns_Friedel_fraction_full    0.703

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

_computing_data_collection       'Bruker Apex 2 software package'
_computing_cell_refinement       'Bruker Apex 2 software package'
_computing_data_reduction        'Bruker Apex 2 software package'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-3 v2.02'
_computing_publication_material  'POV-ray v3.62'

_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)+(0.0422P)²+5.3575P] 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 2467 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.022(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8410
_refine_ls_number_parameters     524
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1182
_refine_ls_wR_factor_gt          0.1132
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.110
_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
Pt1 Pt -0.69608(3) -0.28642(4) -0.68025(3) 0.02385(11) Uani 1 1 d . . . . .
K1 K -0.8450(2) -0.54531(18) -0.8389(3) 0.0335(6) Uani 1 1 d . . . . .
N1 N -0.5912(9) -0.1823(6) -0.7106(9) 0.026(2) Uani 1 1 d . . . . .
N2 N -0.7227(8) -0.1899(6) -0.5659(8) 0.022(2) Uani 1 1 d . . . . .
O1 O -0.8992(13) -0.6491(9) -1.0365(12) 0.078(4) Uani 1 1 d . . . . .
O2 O -1.0672(10) -0.5305(10) -1.0210(11) 0.078(4) Uani 1 1 d . . . . .
O3 O -0.9434(10) -0.6951(8) -0.7913(10) 0.061(3) Uani 1 1 d . . . . .
O4 O -0.6880(10) -0.6706(8) -0.7251(11) 0.067(3) Uani 1 1 d . . . . .
C1 C -0.5170(11) -0.1695(8) -0.7633(12) 0.033(3) Uani 1 1 d . . . . .
C2 C -0.4739(14) -0.0856(9) -0.7692(13) 0.046(4) Uani 1 1 d . . . . .
H2 H -0.4246 -0.0775 -0.8101 0.055 Uiso 1 1 calc R U . . .
C3 C -0.5000(13) -0.0178(9) -0.7195(14) 0.047(4) Uani 1 1 d . . . . .
H3 H -0.4691 0.0365 -0.7254 0.056 Uiso 1 1 calc R U . . .
C4 C -0.5724(10) -0.0280(8) -0.6595(11) 0.029(3) Uani 1 1 d . . . . .
C5 C -0.6151(10) -0.1137(7) -0.6602(10) 0.025(3) Uani 1 1 d . . . . .
C6 C -0.6798(11) -0.1167(7) -0.5917(11) 0.027(3) Uani 1 1 d . . . . .
C7 C -0.6774(11) -0.0351(8) -0.5449(12) 0.034(3) Uani 1 1 d . . . . .
C8 C -0.7316(12) -0.0314(9) -0.4674(12) 0.039(3) Uani 1 1 d . . . . .
H8 H -0.7384 0.0211 -0.4342 0.047 Uiso 1 1 calc R U . . .
C9 C -0.7753(12) -0.1051(8) -0.4396(13) 0.036(3) Uani 1 1 d . . . . .
H9 H -0.8103 -0.1024 -0.3854 0.043 Uiso 1 1 calc R U . . .
C10 C -0.7697(11) -0.1844(8) -0.4887(11) 0.028(3) Uani 1 1 d . . . . .
C11 C -0.6131(13) 0.0206(9) -0.5882(13) 0.041(3) Uani 1 1 d . . . . .
H11 H -0.5998 0.0794 -0.5724 0.049 Uiso 1 1 calc R U . . .
C12 C -0.4720(12) -0.2407(8) -0.8117(12) 0.035(3) Uani 1 1 d . . . . .
C13 C -0.5154(11) -0.2520(10) -0.9292(13) 0.045(4) Uani 1 1 d . . . . .
C14 C -0.4651(13) -0.3181(11) -0.9699(14) 0.054(4) Uani 1 1 d . . . . .
H14 H -0.4947 -0.3269 -1.0501 0.064 Uiso 1 1 calc R U . . .
C15 C -0.3743(13) -0.3708(11) -0.8974(15) 0.049(4) Uani 1 1 d . . . . .
C16 C -0.3332(12) -0.3569(9) -0.7816(13) 0.040(3) Uani 1 1 d . . . . .
H16 H -0.2689 -0.3910 -0.7306 0.048 Uiso 1 1 calc R U . . .
C17 C -0.3817(10) -0.2958(12) -0.7375(10) 0.030(3) Uani 1 1 d . . . . .
C18 C -0.6146(17) -0.1964(15) -1.0137(16) 0.075(6) Uani 1 1 d . . . . .
H18A H -0.5778 -0.1455 -1.0297 0.112 Uiso 1 1 calc R U . . .
H18B H -0.6719 -0.1800 -0.9808 0.112 Uiso 1 1 calc R U . . .
H18C H -0.6580 -0.2277 -1.0849 0.112 Uiso 1 1 calc R U . . .
C19 C -0.3284(18) -0.4424(14) -0.9474(19) 0.084(7) Uani 1 1 d . . . . .
H19A H -0.3977 -0.4749 -1.0009 0.125 Uiso 1 1 calc R U . . .
H19B H -0.2757 -0.4796 -0.8857 0.125 Uiso 1 1 calc R U . . .
H19C H -0.2819 -0.4192 -0.9881 0.125 Uiso 1 1 calc R U . . .
C20 C -0.3401(10) -0.2851(18) -0.6113(10) 0.044(3) Uani 1 1 d . . . . .
H20A H -0.2672 -0.3196 -0.5713 0.065 Uiso 1 1 calc R U . . .
H20B H -0.4048 -0.3031 -0.5887 0.065 Uiso 1 1 calc R U . . .
H20C H -0.3208 -0.2254 -0.5911 0.065 Uiso 1 1 calc R U . . .
C21 C -0.8129(11) -0.2609(7) -0.4477(12) 0.030(3) Uani 1 1 d . . . . .
C22 C -0.9352(9) -0.2815(17) -0.4952(9) 0.032(2) Uani 1 1 d . . . . .
C23 C -0.9723(12) -0.3539(9) -0.4520(12) 0.038(3) Uani 1 1 d . . . . .
H23 H -1.0549 -0.3715 -0.4868 0.045 Uiso 1 1 calc R U . . .
C24 C -0.8901(13) -0.3995(9) -0.3598(12) 0.038(3) Uani 1 1 d . . . . .
C25 C -0.7709(11) -0.3727(9) -0.3130(12) 0.035(3) Uani 1 1 d . . . . .
H25 H -0.7144 -0.4022 -0.2484 0.042 Uiso 1 1 calc R U . . .
C26 C -0.7291(11) -0.3051(7) -0.3551(11) 0.033(3) Uani 1 1 d . . . . .
C27 C -1.0274(12) -0.2343(10) -0.5940(14) 0.047(4) Uani 1 1 d . . . . .
H27A H -0.9904 -0.2159 -0.6454 0.070 Uiso 1 1 calc R U . . .
H27B H -1.0555 -0.1848 -0.5657 0.070 Uiso 1 1 calc R U . . .
H27C H -1.0968 -0.2715 -0.6357 0.070 Uiso 1 1 calc R U . . .
C28 C -0.9311(16) -0.4779(10) -0.3171(15) 0.057(4) Uani 1 1 d . . . . .
H28A H -0.8958 -0.4776 -0.2333 0.086 Uiso 1 1 calc R U . . .
H28B H -0.9039 -0.5285 -0.3441 0.086 Uiso 1 1 calc R U . . .
H28C H -1.0201 -0.4781 -0.3464 0.086 Uiso 1 1 calc R U . . .
C29 C -0.5963(10) -0.2825(19) -0.3063(11) 0.047(3) Uani 1 1 d . . . . .
H29A H -0.5865 -0.2224 -0.2859 0.070 Uiso 1 1 calc R U . . .
H29B H -0.5636 -0.2937 -0.3634 0.070 Uiso 1 1 calc R U . . .
H29C H -0.5523 -0.3167 -0.2379 0.070 Uiso 1 1 calc R U . . .
C30 C -0.6787(12) -0.3667(8) -0.7921(12) 0.033(3) Uani 1 1 d . . . . .
C31 C -0.7593(14) -0.3598(9) -0.9091(13) 0.045(4) Uani 1 1 d . . . . .
H31 H -0.8196 -0.3167 -0.9327 0.054 Uiso 1 1 calc R U . . .
C32 C -0.7511(19) -0.4152(12) -0.9898(16) 0.066(5) Uani 1 1 d . . . . .
H32 H -0.8041 -0.4077 -1.0681 0.079 Uiso 1 1 calc R U . . .
C33 C -0.6701(18) -0.4793(11) -0.9602(18) 0.063(6) Uani 1 1 d . . . . .
H33 H -0.6669 -0.5172 -1.0164 0.076 Uiso 1 1 calc R U . . .
C34 C -0.5936(15) -0.4886(10) -0.8487(18) 0.056(5) Uani 1 1 d . . . . .
H34 H -0.5359 -0.5334 -0.8273 0.067 Uiso 1 1 calc R U . . .
C35 C -0.5970(12) -0.4340(9) -0.7643(14) 0.038(3) Uani 1 1 d . . . . .
H35 H -0.5427 -0.4430 -0.6868 0.045 Uiso 1 1 calc R U . . .
C36 C -0.7968(11) -0.3791(8) -0.6529(12) 0.030(3) Uani 1 1 d . . . . .
C37 C -0.9193(11) -0.3887(9) -0.7236(13) 0.039(3) Uani 1 1 d . . . . .
H37 H -0.9579 -0.3504 -0.7852 0.047 Uiso 1 1 calc R U . . .
C38 C -0.9873(13) -0.4556(11) -0.7043(15) 0.051(4) Uani 1 1 d . . . . .
H38 H -1.0718 -0.4607 -0.7514 0.062 Uiso 1 1 calc R U . . .
C39 C -0.9323(16) -0.5123(11) -0.6191(17) 0.058(5) Uani 1 1 d . . . . .
H39 H -0.9782 -0.5572 -0.6072 0.070 Uiso 1 1 calc R U . . .
C40 C -0.8108(14) -0.5050(9) -0.5505(15) 0.046(4) Uani 1 1 d . . . . .
H40 H -0.7723 -0.5443 -0.4903 0.055 Uiso 1 1 calc R U . . .
C41 C -0.7438(13) -0.4397(8) -0.5693(12) 0.033(3) Uani 1 1 d . . . . .
H41 H -0.6588 -0.4367 -0.5232 0.040 Uiso 1 1 calc R U . . .
C42 C -0.814(3) -0.6868(16) -1.069(3) 0.125(11) Uani 1 1 d . . . . .
H42A H -0.8067 -0.6537 -1.1300 0.188 Uiso 1 1 calc R U . . .
H42B H -0.8407 -0.7444 -1.0958 0.188 Uiso 1 1 calc R U . . .
H42C H -0.7352 -0.6889 -1.0027 0.188 Uiso 1 1 calc R U . . .
C43 C -1.0221(17) -0.6392(13) -1.1251(17) 0.069(6) Uani 1 1 d . . . . .
H43A H -1.0216 -0.5980 -1.1830 0.083 Uiso 1 1 calc R U . . .
H43B H -1.0517 -0.6941 -1.1638 0.083 Uiso 1 1 calc R U . . .
C44 C -1.103(2) -0.6096(16) -1.0740(19) 0.093(7) Uani 1 1 d . . . . .
H44A H -1.1869 -0.6053 -1.1342 0.112 Uiso 1 1 calc R U . . .
H44B H -1.1035 -0.6514 -1.0167 0.112 Uiso 1 1 calc R U . . .
C45 C -1.110(2) -0.4618(17) -1.096(2) 0.102(9) Uani 1 1 d . . . . .
H45A H -1.1946 -0.4717 -1.1486 0.153 Uiso 1 1 calc R U . . .
H45B H -1.0597 -0.4555 -1.1394 0.153 Uiso 1 1 calc R U . . .
H45C H -1.1043 -0.4101 -1.0518 0.153 Uiso 1 1 calc R U . . .
C46 C -1.0562(17) -0.7027(13) -0.7847(19) 0.078(6) Uani 1 1 d . . . . .
H46A H -1.0445 -0.6987 -0.7045 0.116 Uiso 1 1 calc R U . . .
H46B H -1.0926 -0.7576 -0.8159 0.116 Uiso 1 1 calc R U . . .
H46C H -1.1104 -0.6572 -0.8289 0.116 Uiso 1 1 calc R U . . .
C47 C -0.8527(19) -0.7512(11) -0.7189(18) 0.073(6) Uani 1 1 d . . . . .
H47A H -0.8862 -0.8092 -0.7283 0.088 Uiso 1 1 calc R U . . .
H47B H -0.8283 -0.7342 -0.6381 0.088 Uiso 1 1 calc R U . . .
C48 C -0.7441(19) -0.7502(11) -0.747(3) 0.106(10) Uani 1 1 d . . . . .
H48A H -0.6850 -0.7934 -0.7000 0.127 Uiso 1 1 calc R U . . .
H48B H -0.7693 -0.7648 -0.8282 0.127 Uiso 1 1 calc R U . . .
C49 C -0.6076(14) -0.6522(11) -0.6136(14) 0.053(4) Uani 1 1 d . . . . .
H49A H -0.5604 -0.7029 -0.5780 0.080 Uiso 1 1 calc R U . . .
H49B H -0.6535 -0.6337 -0.5698 0.080 Uiso 1 1 calc R U . . .
H49C H -0.5522 -0.6070 -0.6142 0.080 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
Pt1 C30 1.990(13) . ?
Pt1 C36 2.022(12) . ?
Pt1 N1 2.205(10) . ?
Pt1 N2 2.228(10) . ?
K1 O4 2.712(12) . ?
K1 O2 2.745(11) . ?
K1 O3 2.824(11) . ?
K1 O1 2.860(13) . ?
K1 C37 3.193(14) . ?
K1 C34 3.211(15) . ?
K1 C38 3.218(15) . ?
K1 C35 3.254(13) . ?
K1 C33 3.263(16) . ?
K1 C32 3.325(19) . ?
K1 C31 3.353(15) . ?
K1 C30 3.369(13) . ?
N1 C1 1.339(16) . ?
N1 C5 1.352(15) . ?
N2 C10 1.331(15) . ?
N2 C6 1.363(15) . ?
O1 C42 1.39(2) . ?
O1 C43 1.46(2) . ?
O2 C45 1.40(2) . ?
O2 C44 1.40(3) . ?
O3 C46 1.40(2) . ?
O3 C47 1.42(2) . ?
O4 C49 1.39(2) . ?
O4 C48 1.40(2) . ?
C1 C2 1.437(18) . ?
C1 C12 1.490(18) . ?
C2 C3 1.35(2) . ?
C3 C4 1.390(19) . ?
C4 C11 1.43(2) . ?
C4 C5 1.447(16) . ?
C5 C6 1.395(18) . ?
C6 C7 1.417(17) . ?
C7 C8 1.397(19) . ?
C7 C11 1.427(19) . ?
C8 C9 1.385(19) . ?
C9 C10 1.417(17) . ?
C10 C21 1.494(16) . ?
C12 C13 1.39(2) . ?
C12 C17 1.41(2) . ?
C13 C14 1.41(2) . ?
C13 C18 1.52(2) . ?
C14 C15 1.38(2) . ?
C15 C16 1.38(2) . ?
C15 C19 1.51(2) . ?
C16 C17 1.37(2) . ?
C17 C20 1.494(17) . ?
C21 C22 1.382(17) . ?
C21 C26 1.391(17) . ?
C22 C23 1.42(3) . ?
C22 C27 1.50(2) . ?
C23 C24 1.39(2) . ?
C24 C25 1.376(18) . ?
C24 C28 1.52(2) . ?
C25 C26 1.382(18) . ?
C26 C29 1.501(17) . ?
C30 C35 1.392(19) . ?
C30 C31 1.417(19) . ?
C31 C32 1.39(2) . ?
C32 C33 1.35(3) . ?
C33 C34 1.35(3) . ?
C34 C35 1.40(2) . ?
C36 C41 1.382(19) . ?
C36 C37 1.387(17) . ?
C37 C38 1.42(2) . ?
C38 C39 1.36(2) . ?
C39 C40 1.37(2) . ?
C40 C41 1.390(18) . ?
C43 C44 1.46(3) . ?
C47 C48 1.49(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
C30 Pt1 C36 84.9(5) . . ?
C30 Pt1 N1 96.4(4) . . ?
C36 Pt1 N1 178.1(4) . . ?
C30 Pt1 N2 175.7(5) . . ?
C36 Pt1 N2 97.1(4) . . ?
N1 Pt1 N2 81.6(4) . . ?
O4 K1 O2 137.8(4) . . ?
O4 K1 O3 62.2(4) . . ?
O2 K1 O3 84.6(4) . . ?
O4 K1 O1 85.0(4) . . ?
O2 K1 O1 60.5(5) . . ?
O3 K1 O1 75.4(4) . . ?
O4 K1 C37 125.7(4) . . ?
O2 K1 C37 88.1(4) . . ?
O3 K1 C37 109.1(4) . . ?
O1 K1 C37 148.1(4) . . ?
O4 K1 C34 76.4(4) . . ?
O2 K1 C34 123.2(5) . . ?
O3 K1 C34 136.8(4) . . ?
O1 K1 C34 90.0(4) . . ?
C37 K1 C34 104.5(4) . . ?
O4 K1 C38 116.1(5) . . ?
O2 K1 C38 82.6(4) . . ?
O3 K1 C38 83.7(4) . . ?
O1 K1 C38 138.6(4) . . ?
C37 K1 C38 25.6(4) . . ?
C34 K1 C38 128.1(4) . . ?
O4 K1 C35 83.3(4) . . ?
O2 K1 C35 131.3(4) . . ?
O3 K1 C35 143.7(4) . . ?
O1 K1 C35 114.7(4) . . ?
C37 K1 C35 81.0(3) . . ?
C34 K1 C35 25.0(4) . . ?
C38 K1 C35 103.4(4) . . ?
O4 K1 C33 92.6(5) . . ?
O2 K1 C33 99.3(5) . . ?
O3 K1 C33 141.4(4) . . ?
O1 K1 C33 73.6(4) . . ?
C37 K1 C33 109.4(4) . . ?
C34 K1 C33 24.1(5) . . ?
C38 K1 C33 134.9(4) . . ?
C35 K1 C33 43.3(4) . . ?
O4 K1 C32 115.8(5) . . ?
O2 K1 C32 84.1(5) . . ?
O3 K1 C32 156.6(4) . . ?
O1 K1 C32 81.2(4) . . ?
C37 K1 C32 91.0(4) . . ?
C34 K1 C32 41.6(5) . . ?
C38 K1 C32 115.0(5) . . ?
C35 K1 C32 49.1(5) . . ?
C33 K1 C32 23.6(5) . . ?
O4 K1 C31 124.0(4) . . ?
O2 K1 C31 89.8(4) . . ?
O3 K1 C31 173.8(4) . . ?
O1 K1 C31 104.3(4) . . ?
C37 K1 C31 67.8(4) . . ?
C34 K1 C31 49.1(4) . . ?
C38 K1 C31 92.9(4) . . ?
C35 K1 C31 42.2(4) . . ?
C33 K1 C31 42.4(4) . . ?
C32 K1 C31 24.0(4) . . ?
O4 K1 C30 106.5(4) . . ?
O2 K1 C30 112.4(4) . . ?
O3 K1 C30 159.3(4) . . ?
O1 K1 C30 122.7(4) . . ?
C37 K1 C30 61.8(3) . . ?
C34 K1 C30 43.2(4) . . ?
C38 K1 C30 86.8(4) . . ?
C35 K1 C30 24.2(3) . . ?
C33 K1 C30 50.5(4) . . ?
C32 K1 C30 42.8(4) . . ?
C31 K1 C30 24.3(3) . . ?
C1 N1 C5 116.0(10) . . ?
C1 N1 Pt1 138.7(9) . . ?
C5 N1 Pt1 105.3(8) . . ?
C10 N2 C6 116.4(10) . . ?
C10 N2 Pt1 139.0(8) . . ?
C6 N2 Pt1 104.5(8) . . ?
C42 O1 C43 116.9(18) . . ?
C42 O1 K1 125.6(14) . . ?
C43 O1 K1 114.7(11) . . ?
C45 O2 C44 114.0(19) . . ?
C45 O2 K1 127.1(15) . . ?
C44 O2 K1 109.6(12) . . ?
C46 O3 C47 114.3(14) . . ?
C46 O3 K1 126.1(11) . . ?
C47 O3 K1 112.8(9) . . ?
C49 O4 C48 117.8(16) . . ?
C49 O4 K1 116.0(10) . . ?
C48 O4 K1 112.1(11) . . ?
N1 C1 C2 119.7(12) . . ?
N1 C1 C12 121.9(11) . . ?
C2 C1 C12 118.3(12) . . ?
C3 C2 C1 123.3(13) . . ?
C2 C3 C4 119.4(13) . . ?
C3 C4 C11 138.7(13) . . ?
C3 C4 C5 114.1(12) . . ?
C11 C4 C5 107.0(11) . . ?
N1 C5 C6 123.9(10) . . ?
N1 C5 C4 127.4(11) . . ?
C6 C5 C4 108.5(10) . . ?
N2 C6 C5 123.2(11) . . ?
N2 C6 C7 127.9(12) . . ?
C5 C6 C7 108.4(11) . . ?
C8 C7 C6 113.9(12) . . ?
C8 C7 C11 137.5(13) . . ?
C6 C7 C11 108.5(12) . . ?
C9 C8 C7 119.1(12) . . ?
C8 C9 C10 122.5(12) . . ?
N2 C10 C9 120.1(11) . . ?
N2 C10 C21 121.7(10) . . ?
C9 C10 C21 118.2(11) . . ?
C4 C11 C7 107.5(12) . . ?
C13 C12 C17 119.6(13) . . ?
C13 C12 C1 120.7(13) . . ?
C17 C12 C1 119.7(13) . . ?
C12 C13 C14 118.0(14) . . ?
C12 C13 C18 122.2(15) . . ?
C14 C13 C18 119.8(15) . . ?
C15 C14 C13 122.5(15) . . ?
C16 C15 C14 117.6(14) . . ?
C16 C15 C19 123.0(16) . . ?
C14 C15 C19 119.4(16) . . ?
C17 C16 C15 122.3(14) . . ?
C16 C17 C12 119.9(12) . . ?
C16 C17 C20 121.2(15) . . ?
C12 C17 C20 118.8(15) . . ?
C22 C21 C26 121.7(13) . . ?
C22 C21 C10 119.9(13) . . ?
C26 C21 C10 118.2(11) . . ?
C21 C22 C23 117.9(13) . . ?
C21 C22 C27 122.8(17) . . ?
C23 C22 C27 119.2(12) . . ?
C24 C23 C22 121.4(12) . . ?
C25 C24 C23 117.5(13) . . ?
C25 C24 C28 122.0(14) . . ?
C23 C24 C28 120.4(13) . . ?
C24 C25 C26 123.4(13) . . ?
C25 C26 C21 118.0(11) . . ?
C25 C26 C29 121.2(14) . . ?
C21 C26 C29 120.7(13) . . ?
C35 C30 C31 115.8(13) . . ?
C35 C30 Pt1 125.1(11) . . ?
C31 C30 Pt1 119.0(10) . . ?
C35 C30 K1 73.3(7) . . ?
C31 C30 K1 77.2(8) . . ?
Pt1 C30 K1 115.6(5) . . ?
C32 C31 C30 120.8(16) . . ?
C32 C31 K1 76.9(10) . . ?
C30 C31 K1 78.5(8) . . ?
C33 C32 C31 121.9(18) . . ?
C33 C32 K1 75.6(11) . . ?
C31 C32 K1 79.1(10) . . ?
C32 C33 C34 118.6(15) . . ?
C32 C33 K1 80.8(10) . . ?
C34 C33 K1 75.8(10) . . ?
C33 C34 C35 121.8(16) . . ?
C33 C34 K1 80.1(10) . . ?
C35 C34 K1 79.2(8) . . ?
C30 C35 C34 121.1(15) . . ?
C30 C35 K1 82.6(8) . . ?
C34 C35 K1 75.8(8) . . ?
C41 C36 C37 117.3(13) . . ?
C41 C36 Pt1 121.2(9) . . ?
C37 C36 Pt1 121.3(10) . . ?
C41 C36 K1 84.3(8) . . ?
C37 C36 K1 68.4(7) . . ?
Pt1 C36 K1 112.1(5) . . ?
C36 C37 C38 120.2(14) . . ?
C36 C37 K1 87.8(8) . . ?
C38 C37 K1 78.2(8) . . ?
C39 C38 C37 120.4(14) . . ?
C39 C38 K1 87.1(10) . . ?
C37 C38 K1 76.2(8) . . ?
C38 C39 C40 120.1(14) . . ?
C38 C39 K1 69.6(9) . . ?
C40 C39 K1 86.2(10) . . ?
C39 C40 C41 119.7(15) . . ?
C36 C41 C40 122.2(14) . . ?
C44 C43 O1 109.7(16) . . ?
O2 C44 C43 112.0(18) . . ?
O2 C44 K1 48.1(9) . . ?
C43 C44 K1 87.7(12) . . ?
O3 C47 C48 110.7(16) . . ?
O4 C48 C47 111.2(19) . . ?
O4 C48 K1 46.1(8) . . ?
C47 C48 K1 82.7(11) . . ?

_refine_diff_density_max         4.175
_refine_diff_density_min         -1.805
_refine_diff_density_rms         0.156

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 991908'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_6

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H32 N2 Pt Ru'
_chemical_formula_weight         752.76

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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.0472(7)
_cell_length_b                   14.7379(11)
_cell_length_c                   15.9362(11)
_cell_angle_alpha                97.095(3)
_cell_angle_beta                 91.064(3)
_cell_angle_gamma                101.555(3)
_cell_volume                     2748.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    48190
_cell_measurement_theta_min      1.422
_cell_measurement_theta_max      27.540

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_F_000             1464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    5.659
_shelx_estimated_absorpt_T_min   0.369
_shelx_estimated_absorpt_T_max   0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5744
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Bruker Apex 2'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'Psi scans and Omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48190
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.422
_diffrn_reflns_theta_max         27.540
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12579
_reflns_number_gt                9512
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Apex 2 software package'
_computing_cell_refinement       'Bruker Apex 2 software package'
_computing_data_reduction        'Bruker Apex 2 software package'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-3 v2.02'
_computing_publication_material  'POV-ray v3.62'

_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)+(0.0249P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12579
_refine_ls_number_parameters     677
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.0708
_refine_ls_wR_factor_gt          0.0640
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_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
Pt1 Pt 0.37267(2) 0.72677(2) 0.07079(2) 0.01950(6) Uani 1 1 d . . . . .
Ru1 Ru 0.19727(4) 0.61461(3) 0.26698(3) 0.02440(10) Uani 1 1 d . . . . .
N1 N 0.1926(3) 0.6897(3) 0.0863(3) 0.0240(10) Uani 1 1 d . . . . .
N2 N 0.3775(4) 0.7775(3) 0.2050(3) 0.0244(10) Uani 1 1 d . . . . .
C1 C 0.4530(5) 0.5776(4) 0.2878(5) 0.059(2) Uani 1 1 d . . . . .
H1A H 0.4955 0.5291 0.2963 0.088 Uiso 1 1 calc R U . . .
H1B H 0.4723 0.6290 0.3342 0.088 Uiso 1 1 calc R U . . .
H1C H 0.4726 0.6013 0.2340 0.088 Uiso 1 1 calc R U . . .
C2 C 0.2963(6) 0.5733(4) 0.4474(4) 0.0574(19) Uani 1 1 d . . . . .
H2A H 0.3259 0.5256 0.4733 0.086 Uiso 1 1 calc R U . . .
H2B H 0.2322 0.5890 0.4790 0.086 Uiso 1 1 calc R U . . .
H2C H 0.3561 0.6294 0.4486 0.086 Uiso 1 1 calc R U . . .
C3 C 0.0422(5) 0.4725(4) 0.3819(4) 0.0482(18) Uani 1 1 d . . . . .
H3A H 0.0359 0.4110 0.4010 0.072 Uiso 1 1 calc R U . . .
H3B H -0.0267 0.4737 0.3487 0.072 Uiso 1 1 calc R U . . .
H3C H 0.0515 0.5207 0.4311 0.072 Uiso 1 1 calc R U . . .
C4 C 0.0458(5) 0.4165(4) 0.1811(4) 0.0532(18) Uani 1 1 d . . . . .
H4A H 0.0558 0.3536 0.1596 0.080 Uiso 1 1 calc R U . . .
H4B H 0.0411 0.4521 0.1335 0.080 Uiso 1 1 calc R U . . .
H4C H -0.0242 0.4123 0.2120 0.080 Uiso 1 1 calc R U . . .
C5 C 0.2985(6) 0.4776(4) 0.1252(4) 0.0536(19) Uani 1 1 d . . . . .
H5A H 0.3250 0.4186 0.1165 0.080 Uiso 1 1 calc R U . . .
H5B H 0.3609 0.5293 0.1173 0.080 Uiso 1 1 calc R U . . .
H5C H 0.2360 0.4754 0.0843 0.080 Uiso 1 1 calc R U . . .
C6 C 0.3274(5) 0.5369(4) 0.2859(4) 0.0305(13) Uani 1 1 d . . . . .
C7 C 0.2574(5) 0.5367(4) 0.3575(3) 0.0322(14) Uani 1 1 d . . . . .
C8 C 0.1439(5) 0.4911(4) 0.3274(3) 0.0287(13) Uani 1 1 d . . . . .
C9 C 0.1450(5) 0.4651(4) 0.2395(3) 0.0294(13) Uani 1 1 d . . . . .
C10 C 0.2578(5) 0.4921(3) 0.2137(3) 0.0290(13) Uani 1 1 d . . . . .
C11 C 0.0991(4) 0.6467(4) 0.0420(3) 0.0306(13) Uani 1 1 d . . . . .
H11A H 0.1038 0.6304 -0.0172 0.037 Uiso 1 1 calc R U . . .
C12 C -0.0076(5) 0.6235(4) 0.0781(4) 0.0395(15) Uani 1 1 d . . . . .
H12A H -0.0717 0.5926 0.0426 0.047 Uiso 1 1 calc R U . . .
C13 C -0.0208(5) 0.6446(4) 0.1630(4) 0.0399(16) Uani 1 1 d . . . . .
H13A H -0.0928 0.6278 0.1864 0.048 Uiso 1 1 calc R U . . .
C14 C 0.0743(5) 0.6917(4) 0.2149(4) 0.0319(14) Uani 1 1 d . . . . .
C15 C 0.1038(5) 0.7257(4) 0.3036(4) 0.0351(14) Uani 1 1 d . . . . .
H15A H 0.0494 0.7266 0.3501 0.042 Uiso 1 1 calc R U . . .
C16 C 0.2224(5) 0.7669(4) 0.3112(3) 0.0341(14) Uani 1 1 d . . . . .
C17 C 0.3062(6) 0.8101(4) 0.3748(3) 0.0373(15) Uani 1 1 d . . . . .
H17A H 0.2862 0.8215 0.4320 0.045 Uiso 1 1 calc R U . . .
C18 C 0.4170(6) 0.8355(4) 0.3531(4) 0.0407(16) Uani 1 1 d . . . . .
H18A H 0.4730 0.8654 0.3958 0.049 Uiso 1 1 calc R U . . .
C19 C 0.4504(5) 0.8179(4) 0.2680(4) 0.0353(14) Uani 1 1 d . . . . .
H19A H 0.5282 0.8361 0.2563 0.042 Uiso 1 1 calc R U . . .
C20 C 0.2664(5) 0.7533(3) 0.2281(3) 0.0241(12) Uani 1 1 d . . . . .
C21 C 0.1786(4) 0.7099(3) 0.1712(3) 0.0247(12) Uani 1 1 d . . . . .
C22 C 0.3482(4) 0.6775(3) -0.0515(3) 0.0213(11) Uani 1 1 d . . . . .
C23 C 0.3083(4) 0.7302(4) -0.1092(3) 0.0278(12) Uani 1 1 d . . . . .
H23A H 0.3052 0.7935 -0.0909 0.033 Uiso 1 1 calc R U . . .
C24 C 0.2734(4) 0.6923(4) -0.1922(3) 0.0328(13) Uani 1 1 d . . . . .
H24A H 0.2468 0.7298 -0.2292 0.039 Uiso 1 1 calc R U . . .
C25 C 0.2770(4) 0.6012(4) -0.2209(3) 0.0325(13) Uani 1 1 d . . . . .
H25A H 0.2521 0.5752 -0.2773 0.039 Uiso 1 1 calc R U . . .
C26 C 0.3174(4) 0.5480(4) -0.1665(3) 0.0284(12) Uani 1 1 d . . . . .
H26A H 0.3214 0.4851 -0.1858 0.034 Uiso 1 1 calc R U . . .
C27 C 0.3518(4) 0.5854(4) -0.0849(3) 0.0258(12) Uani 1 1 d . . . . .
H27A H 0.3795 0.5472 -0.0491 0.031 Uiso 1 1 calc R U . . .
C28 C 0.5417(4) 0.7527(3) 0.0709(3) 0.0212(11) Uani 1 1 d . . . . .
C29 C 0.6089(4) 0.8423(4) 0.0911(3) 0.0291(13) Uani 1 1 d . . . . .
H29A H 0.5737 0.8948 0.0958 0.035 Uiso 1 1 calc R U . . .
C30 C 0.7253(4) 0.8565(4) 0.1045(3) 0.0317(13) Uani 1 1 d . . . . .
H30A H 0.7685 0.9182 0.1183 0.038 Uiso 1 1 calc R U . . .
C31 C 0.7789(5) 0.7819(4) 0.0981(3) 0.0317(13) Uani 1 1 d . . . . .
H31A H 0.8585 0.7918 0.1088 0.038 Uiso 1 1 calc R U . . .
C32 C 0.7164(4) 0.6929(4) 0.0759(3) 0.0289(13) Uani 1 1 d . . . . .
H32A H 0.7533 0.6414 0.0699 0.035 Uiso 1 1 calc R U . . .
C33 C 0.5996(4) 0.6780(4) 0.0621(3) 0.0244(12) Uani 1 1 d . . . . .
H33A H 0.5577 0.6161 0.0464 0.029 Uiso 1 1 calc R U . . .
Pt1A Pt 0.07254(2) 1.22801(2) 0.39833(2) 0.02110(6) Uani 1 1 d . . . . .
Ru1A Ru 0.25303(3) 1.11514(3) 0.20714(2) 0.01849(9) Uani 1 1 d . . . . .
N1A N 0.2430(3) 1.2779(3) 0.3568(3) 0.0220(9) Uani 1 1 d . . . . .
N2A N 0.0331(4) 1.1933(3) 0.2636(3) 0.0237(10) Uani 1 1 d . . . . .
C1A C 0.0912(5) 0.9179(4) 0.1279(4) 0.0414(15) Uani 1 1 d . . . . .
H1AA H 0.0803 0.8503 0.1285 0.062 Uiso 1 1 calc R U . . .
H1AB H 0.0996 0.9320 0.0696 0.062 Uiso 1 1 calc R U . . .
H1AC H 0.0253 0.9401 0.1514 0.062 Uiso 1 1 calc R U . . .
C2A C 0.3406(5) 0.9716(4) 0.0594(3) 0.0341(14) Uani 1 1 d . . . . .
H2AA H 0.3553 0.9082 0.0494 0.051 Uiso 1 1 calc R U . . .
H2AB H 0.4096 1.0167 0.0503 0.051 Uiso 1 1 calc R U . . .
H2AC H 0.2795 0.9773 0.0202 0.051 Uiso 1 1 calc R U . . .
C3A C 0.5067(4) 1.0705(4) 0.2165(3) 0.0302(13) Uani 1 1 d . . . . .
H3AA H 0.5471 1.0213 0.2270 0.045 Uiso 1 1 calc R U . . .
H3AB H 0.5306 1.1246 0.2598 0.045 Uiso 1 1 calc R U . . .
H3AC H 0.5242 1.0891 0.1605 0.045 Uiso 1 1 calc R U . . .
C4A C 0.3601(5) 1.0767(4) 0.3835(3) 0.0311(13) Uani 1 1 d . . . . .
H4AA H 0.3851 1.0286 0.4120 0.047 Uiso 1 1 calc R U . . .
H4AB H 0.2991 1.0986 0.4147 0.047 Uiso 1 1 calc R U . . .
H4AC H 0.4240 1.1292 0.3817 0.047 Uiso 1 1 calc R U . . .
C5A C 0.1044(5) 0.9776(4) 0.3273(4) 0.0378(15) Uani 1 1 d . . . . .
H5AA H 0.1088 0.9244 0.3577 0.057 Uiso 1 1 calc R U . . .
H5AB H 0.0325 0.9646 0.2939 0.057 Uiso 1 1 calc R U . . .
H5AC H 0.1085 1.0338 0.3681 0.057 Uiso 1 1 calc R U . . .
C6A C 0.1952(4) 0.9657(3) 0.1800(3) 0.0246(12) Uani 1 1 d . . . . .
C7A C 0.3061(4) 0.9910(3) 0.1490(3) 0.0228(11) Uani 1 1 d . . . . .
C8A C 0.3809(4) 1.0344(3) 0.2198(3) 0.0223(11) Uani 1 1 d . . . . .
C9A C 0.3171(4) 1.0363(3) 0.2946(3) 0.0238(12) Uani 1 1 d . . . . .
C10A C 0.2011(4) 0.9926(3) 0.2696(3) 0.0234(11) Uani 1 1 d . . . . .
C11A C 0.3459(4) 1.3178(3) 0.3883(3) 0.0278(12) Uani 1 1 d . . . . .
H11B H 0.3566 1.3373 0.4475 0.033 Uiso 1 1 calc R U . . .
C12A C 0.4407(4) 1.3326(3) 0.3369(4) 0.0297(13) Uani 1 1 d . . . . .
H12B H 0.5130 1.3599 0.3634 0.036 Uiso 1 1 calc R U . . .
C13A C 0.4333(4) 1.3094(3) 0.2508(3) 0.0292(13) Uani 1 1 d . . . . .
H13B H 0.4984 1.3212 0.2179 0.035 Uiso 1 1 calc R U . . .
C14A C 0.3248(4) 1.2670(3) 0.2125(3) 0.0235(12) Uani 1 1 d . . . . .
C15A C 0.2753(4) 1.2294(3) 0.1293(3) 0.0228(11) Uani 1 1 d . . . . .
H15B H 0.3158 1.2314 0.0752 0.027 Uiso 1 1 calc R U . . .
C16A C 0.1538(4) 1.1975(4) 0.1371(3) 0.0251(12) Uani 1 1 d . . . . .
C17A C 0.0562(4) 1.1571(4) 0.0855(3) 0.0277(12) Uani 1 1 d . . . . .
H17B H 0.0611 1.1439 0.0259 0.033 Uiso 1 1 calc R U . . .
C18A C -0.0458(5) 1.1369(4) 0.1224(3) 0.0335(14) Uani 1 1 d . . . . .
H18B H -0.1122 1.1105 0.0877 0.040 Uiso 1 1 calc R U . . .
C19A C -0.0549(4) 1.1547(4) 0.2118(3) 0.0287(13) Uani 1 1 d . . . . .
H19B H -0.1271 1.1381 0.2349 0.034 Uiso 1 1 calc R U . . .
C20A C 0.1348(4) 1.2125(3) 0.2259(3) 0.0232(11) Uani 1 1 d . . . . .
C21A C 0.2369(4) 1.2545(3) 0.2710(3) 0.0210(11) Uani 1 1 d . . . . .
C22A C 0.1257(4) 1.2547(4) 0.5197(3) 0.0252(12) Uani 1 1 d . . . . .
C23A C 0.1758(5) 1.3448(4) 0.5575(4) 0.0383(15) Uani 1 1 d . . . . .
H23B H 0.1728 1.3958 0.5270 0.046 Uiso 1 1 calc R U . . .
C24A C 0.2292(5) 1.3631(4) 0.6365(4) 0.0439(16) Uani 1 1 d . . . . .
H24B H 0.2630 1.4254 0.6592 0.053 Uiso 1 1 calc R U . . .
C25A C 0.2336(5) 1.2894(4) 0.6834(3) 0.0385(15) Uani 1 1 d . . . . .
H25B H 0.2718 1.3009 0.7375 0.046 Uiso 1 1 calc R U . . .
C26A C 0.1818(5) 1.2006(4) 0.6497(4) 0.0384(15) Uani 1 1 d . . . . .
H26B H 0.1822 1.1502 0.6815 0.046 Uiso 1 1 calc R U . . .
C27A C 0.1284(5) 1.1834(4) 0.5688(3) 0.0312(13) Uani 1 1 d . . . . .
H27B H 0.0931 1.1212 0.5468 0.037 Uiso 1 1 calc R U . . .
C28A C -0.0890(4) 1.1751(4) 0.4192(3) 0.0247(12) Uani 1 1 d . . . . .
C29A C -0.1745(4) 1.2250(4) 0.4048(3) 0.0268(12) Uani 1 1 d . . . . .
H29B H -0.1539 1.2893 0.3980 0.032 Uiso 1 1 calc R U . . .
C30A C -0.2888(5) 1.1814(4) 0.4004(3) 0.0332(14) Uani 1 1 d . . . . .
H30B H -0.3448 1.2158 0.3889 0.040 Uiso 1 1 calc R U . . .
C31A C -0.3214(5) 1.0893(4) 0.4125(3) 0.0326(13) Uani 1 1 d . . . . .
H31B H -0.3993 1.0598 0.4089 0.039 Uiso 1 1 calc R U . . .
C32A C -0.2387(5) 1.0404(4) 0.4300(3) 0.0321(13) Uani 1 1 d . . . . .
H32B H -0.2601 0.9768 0.4389 0.039 Uiso 1 1 calc R U . . .
C33A C -0.1255(5) 1.0831(4) 0.4346(3) 0.0288(12) Uani 1 1 d . . . . .
H33B H -0.0707 1.0487 0.4487 0.035 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
Pt1 C22 1.989(5) . ?
Pt1 C28 1.996(5) . ?
Pt1 N1 2.155(4) . ?
Pt1 N2 2.172(4) . ?
Ru1 C7 2.151(5) . ?
Ru1 C9 2.154(5) . ?
Ru1 C8 2.154(5) . ?
Ru1 C6 2.156(5) . ?
Ru1 C10 2.165(5) . ?
Ru1 C15 2.194(5) . ?
Ru1 C20 2.215(5) . ?
Ru1 C16 2.226(5) . ?
Ru1 C21 2.234(5) . ?
Ru1 C14 2.243(5) . ?
N1 C11 1.321(6) . ?
N1 C21 1.369(6) . ?
N2 C19 1.321(7) . ?
N2 C20 1.383(6) . ?
C1 C6 1.510(8) . ?
C2 C7 1.499(8) . ?
C3 C8 1.515(7) . ?
C4 C9 1.503(8) . ?
C5 C10 1.505(7) . ?
C6 C10 1.420(8) . ?
C6 C7 1.432(7) . ?
C7 C8 1.441(8) . ?
C8 C9 1.408(7) . ?
C9 C10 1.420(7) . ?
C11 C12 1.414(7) . ?
C12 C13 1.370(8) . ?
C13 C14 1.408(8) . ?
C14 C21 1.443(7) . ?
C14 C15 1.452(8) . ?
C15 C16 1.432(8) . ?
C16 C17 1.414(8) . ?
C16 C20 1.442(7) . ?
C17 C18 1.376(8) . ?
C18 C19 1.429(8) . ?
C20 C21 1.378(7) . ?
C22 C27 1.405(6) . ?
C22 C23 1.410(7) . ?
C23 C24 1.394(7) . ?
C24 C25 1.373(7) . ?
C25 C26 1.382(7) . ?
C26 C27 1.371(7) . ?
C28 C29 1.400(7) . ?
C28 C33 1.410(7) . ?
C29 C30 1.384(7) . ?
C30 C31 1.376(7) . ?
C31 C32 1.376(7) . ?
C32 C33 1.389(7) . ?
Pt1A C22A 1.994(5) . ?
Pt1A C28A 1.996(5) . ?
Pt1A N2A 2.167(4) . ?
Pt1A N1A 2.182(4) . ?
Ru1A C8A 2.147(5) . ?
Ru1A C9A 2.147(5) . ?
Ru1A C6A 2.159(5) . ?
Ru1A C10A 2.159(5) . ?
Ru1A C7A 2.165(5) . ?
Ru1A C15A 2.189(5) . ?
Ru1A C20A 2.216(5) . ?
Ru1A C14A 2.222(5) . ?
Ru1A C21A 2.223(5) . ?
Ru1A C16A 2.240(5) . ?
N1A C11A 1.322(6) . ?
N1A C21A 1.365(6) . ?
N2A C19A 1.318(6) . ?
N2A C20A 1.368(6) . ?
C1A C6A 1.490(7) . ?
C2A C7A 1.503(7) . ?
C3A C8A 1.507(7) . ?
C4A C9A 1.507(7) . ?
C5A C10A 1.496(7) . ?
C6A C7A 1.427(7) . ?
C6A C10A 1.430(7) . ?
C7A C8A 1.431(7) . ?
C8A C9A 1.431(7) . ?
C9A C10A 1.443(7) . ?
C11A C12A 1.415(7) . ?
C12A C13A 1.369(7) . ?
C13A C14A 1.423(7) . ?
C14A C21A 1.423(7) . ?
C14A C15A 1.440(7) . ?
C15A C16A 1.458(7) . ?
C16A C17A 1.406(7) . ?
C16A C20A 1.435(7) . ?
C17A C18A 1.367(7) . ?
C18A C19A 1.427(7) . ?
C20A C21A 1.402(7) . ?
C22A C27A 1.390(7) . ?
C22A C23A 1.399(7) . ?
C23A C24A 1.374(8) . ?
C24A C25A 1.400(8) . ?
C25A C26A 1.371(8) . ?
C26A C27A 1.401(7) . ?
C28A C33A 1.392(7) . ?
C28A C29A 1.412(7) . ?
C29A C30A 1.395(7) . ?
C30A C31A 1.373(7) . ?
C31A C32A 1.385(7) . ?
C32A C33A 1.379(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
C22 Pt1 C28 95.73(19) . . ?
C22 Pt1 N1 89.75(17) . . ?
C28 Pt1 N1 171.98(17) . . ?
C22 Pt1 N2 173.16(17) . . ?
C28 Pt1 N2 91.11(18) . . ?
N1 Pt1 N2 83.45(16) . . ?
C7 Ru1 C9 64.8(2) . . ?
C7 Ru1 C8 39.1(2) . . ?
C9 Ru1 C8 38.15(19) . . ?
C7 Ru1 C6 38.8(2) . . ?
C9 Ru1 C6 64.6(2) . . ?
C8 Ru1 C6 64.9(2) . . ?
C7 Ru1 C10 64.6(2) . . ?
C9 Ru1 C10 38.4(2) . . ?
C8 Ru1 C10 64.13(19) . . ?
C6 Ru1 C10 38.4(2) . . ?
C7 Ru1 C15 122.5(2) . . ?
C9 Ru1 C15 132.6(2) . . ?
C8 Ru1 C15 114.1(2) . . ?
C6 Ru1 C15 153.3(2) . . ?
C10 Ru1 C15 167.8(2) . . ?
C7 Ru1 C20 132.3(2) . . ?
C9 Ru1 C20 151.43(19) . . ?
C8 Ru1 C20 169.4(2) . . ?
C6 Ru1 C20 112.5(2) . . ?
C10 Ru1 C20 120.84(19) . . ?
C15 Ru1 C20 63.20(19) . . ?
C7 Ru1 C16 113.6(2) . . ?
C9 Ru1 C16 168.9(2) . . ?
C8 Ru1 C16 133.6(2) . . ?
C6 Ru1 C16 121.8(2) . . ?
C10 Ru1 C16 152.2(2) . . ?
C15 Ru1 C16 37.8(2) . . ?
C20 Ru1 C16 37.88(17) . . ?
C7 Ru1 C21 166.4(2) . . ?
C9 Ru1 C21 122.2(2) . . ?
C8 Ru1 C21 153.5(2) . . ?
C6 Ru1 C21 130.59(19) . . ?
C10 Ru1 C21 112.68(19) . . ?
C15 Ru1 C21 62.97(19) . . ?
C20 Ru1 C21 36.08(18) . . ?
C16 Ru1 C21 61.99(19) . . ?
C7 Ru1 C14 154.3(2) . . ?
C9 Ru1 C14 113.2(2) . . ?
C8 Ru1 C14 122.7(2) . . ?
C6 Ru1 C14 166.2(2) . . ?
C10 Ru1 C14 131.3(2) . . ?
C15 Ru1 C14 38.2(2) . . ?
C20 Ru1 C14 62.3(2) . . ?
C16 Ru1 C14 63.0(2) . . ?
C21 Ru1 C14 37.59(18) . . ?
C11 N1 C21 114.6(4) . . ?
C11 N1 Pt1 139.5(4) . . ?
C21 N1 Pt1 105.4(3) . . ?
C19 N2 C20 114.6(4) . . ?
C19 N2 Pt1 140.7(4) . . ?
C20 N2 Pt1 104.7(3) . . ?
C10 C6 C7 107.8(5) . . ?
C10 C6 C1 126.6(6) . . ?
C7 C6 C1 125.6(6) . . ?
C10 C6 Ru1 71.1(3) . . ?
C7 C6 Ru1 70.4(3) . . ?
C1 C6 Ru1 124.0(4) . . ?
C6 C7 C8 107.2(5) . . ?
C6 C7 C2 126.2(6) . . ?
C8 C7 C2 126.6(5) . . ?
C6 C7 Ru1 70.8(3) . . ?
C8 C7 Ru1 70.6(3) . . ?
C2 C7 Ru1 125.9(4) . . ?
C9 C8 C7 108.2(5) . . ?
C9 C8 C3 126.2(5) . . ?
C7 C8 C3 125.6(5) . . ?
C9 C8 Ru1 70.9(3) . . ?
C7 C8 Ru1 70.3(3) . . ?
C3 C8 Ru1 125.6(4) . . ?
C8 C9 C10 108.4(5) . . ?
C8 C9 C4 127.0(5) . . ?
C10 C9 C4 124.6(5) . . ?
C8 C9 Ru1 70.9(3) . . ?
C10 C9 Ru1 71.2(3) . . ?
C4 C9 Ru1 123.9(4) . . ?
C9 C10 C6 108.4(5) . . ?
C9 C10 C5 126.7(5) . . ?
C6 C10 C5 124.9(5) . . ?
C9 C10 Ru1 70.4(3) . . ?
C6 C10 Ru1 70.5(3) . . ?
C5 C10 Ru1 124.3(4) . . ?
N1 C11 C12 123.4(5) . . ?
C13 C12 C11 121.6(6) . . ?
C12 C13 C14 118.9(5) . . ?
C13 C14 C21 114.4(5) . . ?
C13 C14 C15 139.4(5) . . ?
C21 C14 C15 106.1(5) . . ?
C13 C14 Ru1 121.6(4) . . ?
C21 C14 Ru1 70.9(3) . . ?
C15 C14 Ru1 69.1(3) . . ?
C16 C15 C14 108.1(5) . . ?
C16 C15 Ru1 72.3(3) . . ?
C14 C15 Ru1 72.8(3) . . ?
C17 C16 C15 139.2(5) . . ?
C17 C16 C20 113.6(5) . . ?
C15 C16 C20 107.1(5) . . ?
C17 C16 Ru1 120.6(4) . . ?
C15 C16 Ru1 69.9(3) . . ?
C20 C16 Ru1 70.7(3) . . ?
C18 C17 C16 119.3(5) . . ?
C17 C18 C19 121.8(6) . . ?
N2 C19 C18 122.7(5) . . ?
C21 C20 N2 122.9(4) . . ?
C21 C20 C16 109.0(5) . . ?
N2 C20 C16 128.0(5) . . ?
C21 C20 Ru1 72.7(3) . . ?
N2 C20 Ru1 121.6(3) . . ?
C16 C20 Ru1 71.4(3) . . ?
N1 C21 C20 123.2(5) . . ?
N1 C21 C14 127.2(5) . . ?
C20 C21 C14 109.7(5) . . ?
N1 C21 Ru1 124.4(3) . . ?
C20 C21 Ru1 71.2(3) . . ?
C14 C21 Ru1 71.6(3) . . ?
C27 C22 C23 114.8(5) . . ?
C27 C22 Pt1 123.9(4) . . ?
C23 C22 Pt1 120.6(4) . . ?
C24 C23 C22 121.9(5) . . ?
C25 C24 C23 120.7(5) . . ?
C24 C25 C26 118.9(5) . . ?
C27 C26 C25 120.3(5) . . ?
C26 C27 C22 123.3(5) . . ?
C29 C28 C33 116.4(5) . . ?
C29 C28 Pt1 123.1(4) . . ?
C33 C28 Pt1 120.0(4) . . ?
C30 C29 C28 121.8(5) . . ?
C31 C30 C29 120.5(5) . . ?
C30 C31 C32 119.6(5) . . ?
C31 C32 C33 120.3(5) . . ?
C32 C33 C28 121.4(5) . . ?
C22A Pt1A C28A 96.1(2) . . ?
C22A Pt1A N2A 173.25(17) . . ?
C28A Pt1A N2A 88.98(18) . . ?
C22A Pt1A N1A 91.85(18) . . ?
C28A Pt1A N1A 171.87(17) . . ?
N2A Pt1A N1A 82.97(15) . . ?
C8A Ru1A C9A 38.93(18) . . ?
C8A Ru1A C6A 64.72(18) . . ?
C9A Ru1A C6A 65.27(19) . . ?
C8A Ru1A C10A 65.00(19) . . ?
C9A Ru1A C10A 39.16(19) . . ?
C6A Ru1A C10A 38.68(19) . . ?
C8A Ru1A C7A 38.77(18) . . ?
C9A Ru1A C7A 65.36(18) . . ?
C6A Ru1A C7A 38.55(18) . . ?
C10A Ru1A C7A 64.92(19) . . ?
C8A Ru1A C15A 121.92(19) . . ?
C9A Ru1A C15A 151.57(19) . . ?
C6A Ru1A C15A 133.75(19) . . ?
C10A Ru1A C15A 169.01(19) . . ?
C7A Ru1A C15A 114.25(19) . . ?
C8A Ru1A C20A 166.17(19) . . ?
C9A Ru1A C20A 130.29(19) . . ?
C6A Ru1A C20A 122.58(19) . . ?
C10A Ru1A C20A 112.35(18) . . ?
C7A Ru1A C20A 154.13(19) . . ?
C15A Ru1A C20A 63.15(18) . . ?
C8A Ru1A C14A 112.78(18) . . ?
C9A Ru1A C14A 119.61(19) . . ?
C6A Ru1A C14A 169.89(19) . . ?
C10A Ru1A C14A 150.56(19) . . ?
C7A Ru1A C14A 133.35(19) . . ?
C15A Ru1A C14A 38.08(18) . . ?
C20A Ru1A C14A 62.20(18) . . ?
C8A Ru1A C21A 131.25(19) . . ?
C9A Ru1A C21A 110.84(18) . . ?
C6A Ru1A C21A 151.76(19) . . ?
C10A Ru1A C21A 119.98(18) . . ?
C7A Ru1A C21A 168.13(19) . . ?
C15A Ru1A C21A 63.21(18) . . ?
C20A Ru1A C21A 36.82(18) . . ?
C14A Ru1A C21A 37.36(17) . . ?
C8A Ru1A C16A 154.16(19) . . ?
C9A Ru1A C16A 166.63(19) . . ?
C6A Ru1A C16A 114.17(19) . . ?
C10A Ru1A C16A 131.85(19) . . ?
C7A Ru1A C16A 123.34(18) . . ?
C15A Ru1A C16A 38.41(18) . . ?
C20A Ru1A C16A 37.58(17) . . ?
C14A Ru1A C16A 63.37(19) . . ?
C21A Ru1A C16A 62.77(18) . . ?
C11A N1A C21A 114.0(4) . . ?
C11A N1A Pt1A 140.4(4) . . ?
C21A N1A Pt1A 105.6(3) . . ?
C19A N2A C20A 115.3(4) . . ?
C19A N2A Pt1A 138.9(4) . . ?
C20A N2A Pt1A 105.6(3) . . ?
C7A C6A C10A 108.6(4) . . ?
C7A C6A C1A 125.6(5) . . ?
C10A C6A C1A 125.7(5) . . ?
C7A C6A Ru1A 71.0(3) . . ?
C10A C6A Ru1A 70.7(3) . . ?
C1A C6A Ru1A 125.1(3) . . ?
C6A C7A C8A 107.5(4) . . ?
C6A C7A C2A 126.9(5) . . ?
C8A C7A C2A 125.6(5) . . ?
C6A C7A Ru1A 70.5(3) . . ?
C8A C7A Ru1A 69.9(3) . . ?
C2A C7A Ru1A 127.2(3) . . ?
C9A C8A C7A 108.9(4) . . ?
C9A C8A C3A 125.5(5) . . ?
C7A C8A C3A 125.6(5) . . ?
C9A C8A Ru1A 70.6(3) . . ?
C7A C8A Ru1A 71.3(3) . . ?
C3A C8A Ru1A 125.2(3) . . ?
C8A C9A C10A 107.2(4) . . ?
C8A C9A C4A 127.5(5) . . ?
C10A C9A C4A 125.3(5) . . ?
C8A C9A Ru1A 70.5(3) . . ?
C10A C9A Ru1A 70.8(3) . . ?
C4A C9A Ru1A 123.3(3) . . ?
C6A C10A C9A 107.9(4) . . ?
C6A C10A C5A 126.2(5) . . ?
C9A C10A C5A 126.0(5) . . ?
C6A C10A Ru1A 70.7(3) . . ?
C9A C10A Ru1A 70.0(3) . . ?
C5A C10A Ru1A 125.1(3) . . ?
N1A C11A C12A 122.3(5) . . ?
C13A C12A C11A 123.2(5) . . ?
C12A C13A C14A 117.6(5) . . ?
C13A C14A C21A 113.8(5) . . ?
C13A C14A C15A 138.4(5) . . ?
C21A C14A C15A 107.7(4) . . ?
C13A C14A Ru1A 122.5(3) . . ?
C21A C14A Ru1A 71.4(3) . . ?
C15A C14A Ru1A 69.7(3) . . ?
C14A C15A C16A 108.0(4) . . ?
C14A C15A Ru1A 72.2(3) . . ?
C16A C15A Ru1A 72.7(3) . . ?
C17A C16A C20A 114.9(5) . . ?
C17A C16A C15A 139.4(5) . . ?
C20A C16A C15A 105.7(4) . . ?
C17A C16A Ru1A 123.6(4) . . ?
C20A C16A Ru1A 70.3(3) . . ?
C15A C16A Ru1A 68.9(3) . . ?
C18A C17A C16A 118.9(5) . . ?
C17A C18A C19A 121.5(5) . . ?
N2A C19A C18A 122.6(5) . . ?
N2A C20A C21A 123.1(5) . . ?
N2A C20A C16A 126.8(5) . . ?
C21A C20A C16A 110.0(4) . . ?
N2A C20A Ru1A 124.5(3) . . ?
C21A C20A Ru1A 71.9(3) . . ?
C16A C20A Ru1A 72.1(3) . . ?
N1A C21A C20A 122.4(5) . . ?
N1A C21A C14A 129.1(5) . . ?
C20A C21A C14A 108.5(4) . . ?
N1A C21A Ru1A 123.7(3) . . ?
C20A C21A Ru1A 71.3(3) . . ?
C14A C21A Ru1A 71.3(3) . . ?
C27A C22A C23A 115.8(5) . . ?
C27A C22A Pt1A 121.7(4) . . ?
C23A C22A Pt1A 122.0(4) . . ?
C24A C23A C22A 123.2(5) . . ?
C23A C24A C25A 119.7(6) . . ?
C26A C25A C24A 118.8(5) . . ?
C25A C26A C27A 120.6(5) . . ?
C22A C27A C26A 121.9(5) . . ?
C33A C28A C29A 116.4(5) . . ?
C33A C28A Pt1A 122.4(4) . . ?
C29A C28A Pt1A 120.4(4) . . ?
C30A C29A C28A 120.9(5) . . ?
C31A C30A C29A 120.9(5) . . ?
C30A C31A C32A 118.8(5) . . ?
C33A C32A C31A 120.6(5) . . ?
C32A C33A C28A 122.2(5) . . ?

_refine_diff_density_max         2.086
_refine_diff_density_min         -1.230
_refine_diff_density_rms         0.159

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 991909'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_7

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H52 N2 Pt Ru'
_chemical_formula_weight         989.10

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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.6887(4)
_cell_length_b                   15.7554(4)
_cell_length_c                   17.7728(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.0650(10)
_cell_angle_gamma                90
_cell_volume                     4221.55(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    39083
_cell_measurement_theta_min      1.759
_cell_measurement_theta_max      27.541

_exptl_crystal_description       Plate
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_F_000             1976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.705
_shelx_estimated_absorpt_T_min   0.305
_shelx_estimated_absorpt_T_max   0.836
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.5275
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Bruker Apex 2'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'Psi scans and Omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39083
_diffrn_reflns_av_unetI/netI     0.0883
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.759
_diffrn_reflns_theta_max         27.541
_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             9686
_reflns_number_gt                6652
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Apex 2 software package'
_computing_cell_refinement       'Bruker Apex 2 software package'
_computing_data_reduction        'Bruker Apex 2 software package'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-3 v2.02'
_computing_publication_material  'POV-ray v3.62'

_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)+(0.0307P)²+9.7708P] 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         9686
_refine_ls_number_parameters     496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.0805
_refine_ls_wR_factor_ref         0.1186
_refine_ls_wR_factor_gt          0.1056
_refine_ls_goodness_of_fit_ref   1.262
_refine_ls_restrained_S_all      1.262
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.32323(2) 0.69435(2) 0.13274(2) 0.02998(10) Uani 1 1 d . . . . .
Ru1 Ru 0.20670(4) 0.93265(4) 0.15878(4) 0.03558(18) Uani 1 1 d . . . . .
N1 N 0.3875(4) 0.8159(4) 0.1741(3) 0.0318(15) Uani 1 1 d . . . . .
N2 N 0.2410(4) 0.7321(4) 0.2124(4) 0.0308(15) Uani 1 1 d . . . . .
C1 C 0.4613(5) 0.8573(5) 0.1748(5) 0.037(2) Uani 1 1 d . . . . .
C2 C 0.4739(6) 0.9433(6) 0.2028(5) 0.051(2) Uani 1 1 d . . . . .
H2 H 0.5233 0.9727 0.1977 0.062 Uiso 1 1 calc R U . . .
C3 C 0.4166(6) 0.9840(6) 0.2367(5) 0.048(2) Uani 1 1 d . . . . .
H3 H 0.4268 1.0397 0.2541 0.058 Uiso 1 1 calc R U . . .
C4 C 0.3422(5) 0.9391(5) 0.2442(5) 0.036(2) Uani 1 1 d . . . . .
C5 C 0.3305(5) 0.8581(5) 0.2086(4) 0.0319(18) Uani 1 1 d . . . . .
C6 C 0.2595(5) 0.8160(5) 0.2276(4) 0.0315(18) Uani 1 1 d . . . . .
C7 C 0.2265(5) 0.8711(5) 0.2766(4) 0.035(2) Uani 1 1 d . . . . .
C8 C 0.1616(6) 0.8337(6) 0.3084(5) 0.045(2) Uani 1 1 d . . . . .
H8 H 0.1334 0.8651 0.3389 0.054 Uiso 1 1 calc R U . . .
C9 C 0.1425(5) 0.7510(6) 0.2927(5) 0.043(2) Uani 1 1 d . . . . .
H9 H 0.1002 0.7261 0.3134 0.052 Uiso 1 1 calc R U . . .
C10 C 0.1831(5) 0.6988(6) 0.2463(4) 0.0372(19) Uani 1 1 d . . . . .
C11 C 0.2743(5) 0.9494(5) 0.2835(5) 0.043(2) Uani 1 1 d . . . . .
H11 H 0.2634 0.9981 0.3089 0.052 Uiso 1 1 calc R U . . .
C12 C 0.5356(5) 0.8128(5) 0.1554(5) 0.0386(19) Uani 1 1 d . . . . .
C13 C 0.5854(6) 0.7553(6) 0.2105(5) 0.045(2) Uani 1 1 d . . . . .
C14 C 0.6575(6) 0.7160(6) 0.1946(5) 0.052(3) Uani 1 1 d . . . . .
H14 H 0.6908 0.6779 0.2310 0.062 Uiso 1 1 calc R U . . .
C15 C 0.6817(6) 0.7311(6) 0.1270(6) 0.054(3) Uani 1 1 d . . . . .
C16 C 0.6325(6) 0.7882(6) 0.0747(6) 0.055(3) Uani 1 1 d . . . . .
H16 H 0.6487 0.7996 0.0291 0.066 Uiso 1 1 calc R U . . .
C17 C 0.5588(5) 0.8302(6) 0.0869(5) 0.044(2) Uani 1 1 d . . . . .
C18 C 0.5607(7) 0.7349(7) 0.2843(5) 0.066(3) Uani 1 1 d . . . . .
H18A H 0.5552 0.7865 0.3112 0.099 Uiso 1 1 calc R U . . .
H18B H 0.6059 0.6999 0.3175 0.099 Uiso 1 1 calc R U . . .
H18C H 0.5052 0.7050 0.2715 0.099 Uiso 1 1 calc R U . . .
C19 C 0.7584(7) 0.6846(8) 0.1102(7) 0.090(4) Uani 1 1 d . . . . .
H19A H 0.7368 0.6352 0.0792 0.135 Uiso 1 1 calc R U . . .
H19B H 0.7995 0.6677 0.1587 0.135 Uiso 1 1 calc R U . . .
H19C H 0.7877 0.7213 0.0822 0.135 Uiso 1 1 calc R U . . .
C20 C 0.5062(7) 0.8897(7) 0.0267(6) 0.071(3) Uani 1 1 d . . . . .
H20A H 0.5380 0.9016 -0.0111 0.106 Uiso 1 1 calc R U . . .
H20B H 0.4967 0.9416 0.0515 0.106 Uiso 1 1 calc R U . . .
H20C H 0.4501 0.8644 0.0010 0.106 Uiso 1 1 calc R U . . .
C21 C 0.1652(5) 0.6054(5) 0.2404(5) 0.037(2) Uani 1 1 d . . . . .
C22 C 0.2314(5) 0.5499(6) 0.2787(5) 0.043(2) Uani 1 1 d . . . . .
C23 C 0.2129(6) 0.4634(6) 0.2744(6) 0.052(2) Uani 1 1 d . . . . .
H23 H 0.2565 0.4257 0.3009 0.062 Uiso 1 1 calc R U . . .
C24 C 0.1315(7) 0.4319(6) 0.2317(6) 0.054(3) Uani 1 1 d . . . . .
C25 C 0.0677(6) 0.4892(6) 0.1958(6) 0.055(3) Uani 1 1 d . . . . .
H25 H 0.0125 0.4687 0.1677 0.066 Uiso 1 1 calc R U . . .
C26 C 0.0813(5) 0.5759(6) 0.1992(5) 0.044(2) Uani 1 1 d . . . . .
C27 C 0.3222(6) 0.5802(6) 0.3231(5) 0.056(3) Uani 1 1 d . . . . .
H27A H 0.3550 0.5953 0.2869 0.084 Uiso 1 1 calc R U . . .
H27B H 0.3527 0.5358 0.3569 0.084 Uiso 1 1 calc R U . . .
H27C H 0.3167 0.6289 0.3539 0.084 Uiso 1 1 calc R U . . .
C28 C 0.1152(8) 0.3373(7) 0.2230(8) 0.094(4) Uani 1 1 d . . . . .
H28A H 0.0589 0.3270 0.1857 0.141 Uiso 1 1 calc R U . . .
H28B H 0.1151 0.3135 0.2726 0.141 Uiso 1 1 calc R U . . .
H28C H 0.1614 0.3113 0.2050 0.141 Uiso 1 1 calc R U . . .
C29 C 0.0096(6) 0.6347(6) 0.1545(6) 0.065(3) Uani 1 1 d . . . . .
H29A H 0.0001 0.6786 0.1888 0.097 Uiso 1 1 calc R U . . .
H29B H -0.0443 0.6033 0.1343 0.097 Uiso 1 1 calc R U . . .
H29C H 0.0272 0.6598 0.1119 0.097 Uiso 1 1 calc R U . . .
C30 C 0.3936(5) 0.6704(5) 0.0563(5) 0.0353(19) Uani 1 1 d . . . . .
C31 C 0.4675(5) 0.6181(6) 0.0738(5) 0.043(2) Uani 1 1 d . . . . .
H31 H 0.4852 0.5926 0.1229 0.052 Uiso 1 1 calc R U . . .
C32 C 0.5154(6) 0.6024(6) 0.0214(6) 0.053(3) Uani 1 1 d . . . . .
H32 H 0.5658 0.5683 0.0357 0.064 Uiso 1 1 calc R U . . .
C33 C 0.4893(7) 0.6366(7) -0.0515(6) 0.060(3) Uani 1 1 d . . . . .
H33 H 0.5212 0.6254 -0.0875 0.072 Uiso 1 1 calc R U . . .
C34 C 0.4164(7) 0.6874(7) -0.0718(5) 0.062(3) Uani 1 1 d . . . . .
H34 H 0.3987 0.7108 -0.1217 0.074 Uiso 1 1 calc R U . . .
C35 C 0.3679(6) 0.7047(6) -0.0189(5) 0.048(2) Uani 1 1 d . . . . .
H35 H 0.3181 0.7394 -0.0337 0.057 Uiso 1 1 calc R U . . .
C36 C 0.2597(5) 0.5873(6) 0.0929(5) 0.038(2) Uani 1 1 d . . . . .
C37 C 0.2967(7) 0.5074(6) 0.1130(6) 0.059(3) Uani 1 1 d . . . . .
H37 H 0.3541 0.5037 0.1458 0.071 Uiso 1 1 calc R U . . .
C38 C 0.2512(9) 0.4328(7) 0.0858(7) 0.080(4) Uani 1 1 d . . . . .
H38 H 0.2776 0.3805 0.1020 0.096 Uiso 1 1 calc R U . . .
C39 C 0.1680(9) 0.4362(8) 0.0355(7) 0.078(4) Uani 1 1 d . . . . .
H39 H 0.1372 0.3864 0.0175 0.094 Uiso 1 1 calc R U . . .
C40 C 0.1306(8) 0.5126(9) 0.0119(7) 0.079(4) Uani 1 1 d . . . . .
H40 H 0.0744 0.5153 -0.0234 0.095 Uiso 1 1 calc R U . . .
C41 C 0.1756(6) 0.5865(7) 0.0402(6) 0.058(3) Uani 1 1 d . . . . .
H41 H 0.1483 0.6381 0.0232 0.069 Uiso 1 1 calc R U . . .
C42 C 0.1018(4) 1.0241(4) 0.1126(4) 0.042(2) Uani 0.7 1 d G . P A 1
C43 C 0.0688(4) 0.9408(4) 0.0924(4) 0.041(3) Uani 0.7 1 d G . P A 1
C44 C 0.1189(5) 0.9033(4) 0.0457(4) 0.048(4) Uani 0.7 1 d G . P A 1
C45 C 0.1829(4) 0.9635(5) 0.0369(3) 0.051(5) Uani 0.7 1 d G . P A 1
C46 C 0.1723(4) 1.0382(4) 0.0782(4) 0.042(2) Uani 0.7 1 d G . P A 1
C47 C 0.0679(7) 1.0868(6) 0.1618(6) 0.093(6) Uani 0.7 1 d G . P A 1
H47A H 0.0276 1.1256 0.1282 0.140 Uiso 0.7 1 calc R U P A 1
H47B H 0.1169 1.1178 0.1946 0.140 Uiso 0.7 1 calc R U P A 1
H47C H 0.0378 1.0568 0.1939 0.140 Uiso 0.7 1 calc R U P A 1
C48 C -0.0063(6) 0.8993(7) 0.1165(6) 0.091(5) Uani 0.7 1 d G . P A 1
H48A H -0.0580 0.8972 0.0724 0.136 Uiso 0.7 1 calc R U P A 1
H48B H -0.0192 0.9316 0.1578 0.136 Uiso 0.7 1 calc R U P A 1
H48C H 0.0105 0.8427 0.1347 0.136 Uiso 0.7 1 calc R U P A 1
C49 C 0.1064(8) 0.8150(6) 0.0113(6) 0.099(6) Uani 0.7 1 d G . P A 1
H49A H 0.1199 0.8150 -0.0381 0.148 Uiso 0.7 1 calc R U P A 1
H49B H 0.0460 0.7975 0.0039 0.148 Uiso 0.7 1 calc R U P A 1
H49C H 0.1452 0.7764 0.0465 0.148 Uiso 0.7 1 calc R U P A 1
C50 C 0.2503(7) 0.9504(8) -0.0084(6) 0.112(8) Uani 0.7 1 d G . P A 1
H50A H 0.2549 1.0012 -0.0369 0.169 Uiso 0.7 1 calc R U P A 1
H50B H 0.2319 0.9042 -0.0444 0.169 Uiso 0.7 1 calc R U P A 1
H50C H 0.3069 0.9376 0.0273 0.169 Uiso 0.7 1 calc R U P A 1
C51 C 0.2265(6) 1.1184(6) 0.0845(6) 0.102(7) Uani 0.7 1 d G . P A 1
H51A H 0.1974 1.1570 0.0437 0.154 Uiso 0.7 1 calc R U P A 1
H51B H 0.2843 1.1048 0.0793 0.154 Uiso 0.7 1 calc R U P A 1
H51C H 0.2324 1.1444 0.1346 0.154 Uiso 0.7 1 calc R U P A 1
C42A C 0.0763(9) 0.9879(11) 0.1060(8) 0.042(2) Uani 0.3 1 d G . P A 2
C43A C 0.1424(10) 1.0465(10) 0.0971(8) 0.041(3) Uani 0.3 1 d G . P A 2
C44A C 0.1927(9) 1.0063(10) 0.0513(8) 0.048(4) Uani 0.3 1 d G . P A 2
C45A C 0.1577(10) 0.9228(10) 0.0319(8) 0.051(5) Uani 0.3 1 d G . P A 2
C46A C 0.0858(10) 0.9115(10) 0.0657(9) 0.039(10) Uani 0.3 1 d G . P A 2
C47A C 0.0080(15) 1.0040(17) 0.1505(14) 0.093(6) Uani 0.3 1 d G . P A 2
H47D H -0.0077 1.0631 0.1470 0.140 Uiso 0.3 1 calc R U P A 2
H47E H 0.0325 0.9887 0.2045 0.140 Uiso 0.3 1 calc R U P A 2
H47F H -0.0439 0.9705 0.1282 0.140 Uiso 0.3 1 calc R U P A 2
C48A C 0.1567(16) 1.1358(14) 0.1304(13) 0.091(5) Uani 0.3 1 d G . P A 2
H48D H 0.1712 1.1730 0.0930 0.136 Uiso 0.3 1 calc R U P A 2
H48E H 0.2044 1.1355 0.1778 0.136 Uiso 0.3 1 calc R U P A 2
H48F H 0.1035 1.1553 0.1415 0.136 Uiso 0.3 1 calc R U P A 2
C49A C 0.2699(14) 1.0453(16) 0.0274(14) 0.099(6) Uani 0.3 1 d G . P A 2
H49D H 0.2536 1.1010 0.0063 0.148 Uiso 0.3 1 calc R U P A 2
H49E H 0.2843 1.0103 -0.0116 0.148 Uiso 0.3 1 calc R U P A 2
H49F H 0.3204 1.0494 0.0723 0.148 Uiso 0.3 1 calc R U P A 2
C50A C 0.1911(17) 0.8577(15) -0.0162(13) 0.112(8) Uani 0.3 1 d G . P A 2
H50D H 0.1517 0.8557 -0.0683 0.169 Uiso 0.3 1 calc R U P A 2
H50E H 0.1933 0.8028 0.0078 0.169 Uiso 0.3 1 calc R U P A 2
H50F H 0.2494 0.8733 -0.0186 0.169 Uiso 0.3 1 calc R U P A 2
C51A C 0.0293(15) 0.8322(14) 0.0599(14) 0.102(7) Uani 0.3 1 d G . P A 2
H51D H -0.0214 0.8364 0.0150 0.154 Uiso 0.3 1 calc R U P A 2
H51E H 0.0098 0.8267 0.1063 0.154 Uiso 0.3 1 calc R U P A 2
H51F H 0.0637 0.7833 0.0546 0.154 Uiso 0.3 1 calc R U P A 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
Pt1 C36 1.988(8) . ?
Pt1 C30 2.009(8) . ?
Pt1 N1 2.194(6) . ?
Pt1 N2 2.244(6) . ?
Ru1 C44 2.149(6) . ?
Ru1 C45 2.150(6) . ?
Ru1 C43 2.162(6) . ?
Ru1 C46 2.163(6) . ?
Ru1 C46A 2.170(14) . ?
Ru1 C42 2.171(6) . ?
Ru1 C45A 2.178(14) . ?
Ru1 C42A 2.182(14) . ?
Ru1 C11 2.192(8) . ?
Ru1 C44A 2.194(14) . ?
Ru1 C43A 2.196(14) . ?
Ru1 C5 2.233(8) . ?
N1 C1 1.326(9) . ?
N1 C5 1.386(9) . ?
N2 C10 1.329(9) . ?
N2 C6 1.364(10) . ?
C1 C2 1.438(12) . ?
C1 C12 1.480(11) . ?
C2 C3 1.371(12) . ?
C3 C4 1.403(11) . ?
C4 C5 1.413(10) . ?
C4 C11 1.435(11) . ?
C5 C6 1.415(10) . ?
C6 C7 1.423(10) . ?
C7 C8 1.423(11) . ?
C7 C11 1.431(12) . ?
C8 C9 1.349(12) . ?
C9 C10 1.433(11) . ?
C10 C21 1.497(12) . ?
C12 C17 1.392(11) . ?
C12 C13 1.402(11) . ?
C13 C14 1.385(11) . ?
C13 C18 1.503(12) . ?
C14 C15 1.379(13) . ?
C15 C16 1.368(13) . ?
C15 C19 1.507(13) . ?
C16 C17 1.400(12) . ?
C17 C20 1.488(12) . ?
C21 C22 1.384(11) . ?
C21 C26 1.397(11) . ?
C22 C23 1.390(12) . ?
C22 C27 1.502(12) . ?
C23 C24 1.385(13) . ?
C24 C25 1.367(13) . ?
C24 C28 1.514(14) . ?
C25 C26 1.382(12) . ?
C26 C29 1.503(11) . ?
C30 C31 1.386(11) . ?
C30 C35 1.394(11) . ?
C31 C32 1.373(11) . ?
C32 C33 1.358(13) . ?
C33 C34 1.360(13) . ?
C34 C35 1.391(12) . ?
C36 C41 1.391(12) . ?
C36 C37 1.391(12) . ?
C37 C38 1.390(13) . ?
C38 C39 1.365(16) . ?
C39 C40 1.353(16) . ?
C40 C41 1.383(14) . ?
C42 C46 1.421(3) . ?
C42 C43 1.421(3) . ?
C42 C47 1.510(4) . ?
C43 C44 1.421(3) . ?
C43 C48 1.510(4) . ?
C44 C45 1.421(3) . ?
C44 C49 1.510(4) . ?
C45 C46 1.421(3) . ?
C45 C50 1.510(4) . ?
C46 C51 1.510(4) . ?
C42A C46A 1.429(8) . ?
C42A C43A 1.429(9) . ?
C42A C47A 1.519(9) . ?
C43A C44A 1.429(8) . ?
C43A C48A 1.519(9) . ?
C44A C45A 1.429(8) . ?
C44A C49A 1.519(9) . ?
C45A C46A 1.429(8) . ?
C45A C50A 1.519(9) . ?
C46A C51A 1.519(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
C36 Pt1 C30 85.1(3) . . ?
C36 Pt1 N1 177.3(3) . . ?
C30 Pt1 N1 95.9(3) . . ?
C36 Pt1 N2 97.5(3) . . ?
C30 Pt1 N2 174.9(3) . . ?
N1 Pt1 N2 81.3(2) . . ?
C44 Ru1 C45 38.59(12) . . ?
C44 Ru1 C43 38.47(12) . . ?
C45 Ru1 C43 64.43(19) . . ?
C44 Ru1 C46 64.42(19) . . ?
C45 Ru1 C46 38.46(12) . . ?
C43 Ru1 C46 64.21(18) . . ?
C44 Ru1 C42 64.30(18) . . ?
C45 Ru1 C42 64.29(19) . . ?
C43 Ru1 C42 38.28(12) . . ?
C46 Ru1 C42 38.27(12) . . ?
C46A Ru1 C45A 38.4(3) . . ?
C46A Ru1 C42A 38.3(3) . . ?
C45A Ru1 C42A 64.1(4) . . ?
C44 Ru1 C11 167.7(3) . . ?
C45 Ru1 C11 153.2(3) . . ?
C43 Ru1 C11 132.5(3) . . ?
C46 Ru1 C11 122.6(3) . . ?
C46A Ru1 C11 149.9(5) . . ?
C42 Ru1 C11 114.0(3) . . ?
C45A Ru1 C11 171.5(5) . . ?
C42A Ru1 C11 121.4(4) . . ?
C46A Ru1 C44A 64.0(4) . . ?
C45A Ru1 C44A 38.2(3) . . ?
C42A Ru1 C44A 63.8(4) . . ?
C11 Ru1 C44A 136.1(5) . . ?
C46A Ru1 C43A 64.0(4) . . ?
C45A Ru1 C43A 63.8(4) . . ?
C42A Ru1 C43A 38.1(3) . . ?
C11 Ru1 C43A 115.7(4) . . ?
C44A Ru1 C43A 38.0(3) . . ?
C44 Ru1 C5 121.3(3) . . ?
C45 Ru1 C5 114.1(3) . . ?
C43 Ru1 C5 151.3(3) . . ?
C46 Ru1 C5 134.2(3) . . ?
C46A Ru1 C5 134.6(5) . . ?
C42 Ru1 C5 169.9(3) . . ?
C45A Ru1 C5 113.1(4) . . ?
C42A Ru1 C5 171.8(5) . . ?
C11 Ru1 C5 62.5(3) . . ?
C44A Ru1 C5 119.3(4) . . ?
C43A Ru1 C5 148.9(5) . . ?
C1 N1 C5 115.4(7) . . ?
C1 N1 Pt1 138.7(5) . . ?
C5 N1 Pt1 105.9(5) . . ?
C10 N2 C6 115.3(7) . . ?
C10 N2 Pt1 140.0(6) . . ?
C6 N2 Pt1 104.7(5) . . ?
N1 C1 C2 120.1(8) . . ?
N1 C1 C12 120.5(7) . . ?
C2 C1 C12 119.0(7) . . ?
C3 C2 C1 123.3(8) . . ?
C2 C3 C4 118.0(8) . . ?
C3 C4 C5 114.9(8) . . ?
C3 C4 C11 137.6(8) . . ?
C5 C4 C11 107.4(7) . . ?
C3 C4 Ru1 128.0(6) . . ?
C5 C4 Ru1 71.1(4) . . ?
C11 C4 Ru1 69.1(4) . . ?
N1 C5 C4 127.7(7) . . ?
N1 C5 C6 121.9(7) . . ?
C4 C5 C6 109.2(7) . . ?
N1 C5 Ru1 132.3(5) . . ?
C4 C5 Ru1 72.1(4) . . ?
C6 C5 Ru1 71.6(4) . . ?
N2 C6 C5 123.0(7) . . ?
N2 C6 C7 128.2(7) . . ?
C5 C6 C7 107.7(7) . . ?
N2 C6 Ru1 131.5(5) . . ?
C5 C6 Ru1 71.4(4) . . ?
C7 C6 Ru1 72.0(4) . . ?
C8 C7 C6 114.4(8) . . ?
C8 C7 C11 137.6(8) . . ?
C6 C7 C11 107.9(7) . . ?
C8 C7 Ru1 128.2(6) . . ?
C6 C7 Ru1 71.0(4) . . ?
C11 C7 Ru1 69.1(5) . . ?
C9 C8 C7 117.3(8) . . ?
C8 C9 C10 124.4(8) . . ?
N2 C10 C9 120.2(8) . . ?
N2 C10 C21 119.6(7) . . ?
C9 C10 C21 120.0(7) . . ?
C7 C11 C4 107.6(7) . . ?
C7 C11 Ru1 73.4(4) . . ?
C4 C11 Ru1 73.2(5) . . ?
C17 C12 C13 120.6(8) . . ?
C17 C12 C1 121.6(8) . . ?
C13 C12 C1 117.8(7) . . ?
C14 C13 C12 118.4(8) . . ?
C14 C13 C18 120.3(8) . . ?
C12 C13 C18 121.3(8) . . ?
C15 C14 C13 122.5(9) . . ?
C16 C15 C14 117.8(8) . . ?
C16 C15 C19 121.1(10) . . ?
C14 C15 C19 121.1(10) . . ?
C15 C16 C17 122.7(9) . . ?
C12 C17 C16 118.0(8) . . ?
C12 C17 C20 121.7(8) . . ?
C16 C17 C20 120.3(9) . . ?
C22 C21 C26 121.2(8) . . ?
C22 C21 C10 119.1(7) . . ?
C26 C21 C10 119.6(7) . . ?
C21 C22 C23 118.4(8) . . ?
C21 C22 C27 122.1(8) . . ?
C23 C22 C27 119.5(8) . . ?
C24 C23 C22 121.9(9) . . ?
C25 C24 C23 117.7(9) . . ?
C25 C24 C28 121.4(10) . . ?
C23 C24 C28 120.9(10) . . ?
C24 C25 C26 123.2(9) . . ?
C25 C26 C21 117.6(8) . . ?
C25 C26 C29 120.2(8) . . ?
C21 C26 C29 122.1(8) . . ?
C31 C30 C35 116.6(8) . . ?
C31 C30 Pt1 122.8(6) . . ?
C35 C30 Pt1 120.6(6) . . ?
C32 C31 C30 122.4(9) . . ?
C33 C32 C31 119.9(9) . . ?
C32 C33 C34 119.7(9) . . ?
C33 C34 C35 121.0(9) . . ?
C34 C35 C30 120.3(9) . . ?
C41 C36 C37 114.6(8) . . ?
C41 C36 Pt1 122.4(7) . . ?
C37 C36 Pt1 123.0(6) . . ?
C38 C37 C36 122.6(10) . . ?
C39 C38 C37 120.0(11) . . ?
C40 C39 C38 119.5(11) . . ?
C39 C40 C41 120.1(11) . . ?
C40 C41 C36 123.1(10) . . ?
C46 C42 C43 108.0 . . ?
C46 C42 C47 126.0 . . ?
C43 C42 C47 126.0 . . ?
C46 C42 Ru1 70.6(2) . . ?
C43 C42 Ru1 70.5(2) . . ?
C47 C42 Ru1 124.5(2) . . ?
C44 C43 C42 108.0 . . ?
C44 C43 C48 126.0 . . ?
C42 C43 C48 126.0 . . ?
C44 C43 Ru1 70.3(2) . . ?
C42 C43 Ru1 71.2(2) . . ?
C48 C43 Ru1 124.2(2) . . ?
C43 C44 C45 108.0 . . ?
C43 C44 C49 126.0 . . ?
C45 C44 C49 126.0 . . ?
C43 C44 Ru1 71.3(2) . . ?
C45 C44 Ru1 70.7(2) . . ?
C49 C44 Ru1 123.7(2) . . ?
C46 C45 C44 108.0 . . ?
C46 C45 C50 126.0 . . ?
C44 C45 C50 126.0 . . ?
C46 C45 Ru1 71.3(2) . . ?
C44 C45 Ru1 70.7(2) . . ?
C50 C45 Ru1 123.67(19) . . ?
C42 C46 C45 108.0 . . ?
C42 C46 C51 126.0 . . ?
C45 C46 C51 126.0 . . ?
C42 C46 Ru1 71.16(19) . . ?
C45 C46 Ru1 70.3(2) . . ?
C51 C46 Ru1 124.2(2) . . ?
C46A C42A C43A 108.0 . . ?
C46A C42A C47A 126.0 . . ?
C43A C42A C47A 126.0 . . ?
C46A C42A Ru1 70.4(5) . . ?
C43A C42A Ru1 71.5(5) . . ?
C47A C42A Ru1 123.7(4) . . ?
C42A C43A C44A 108.0 . . ?
C42A C43A C48A 126.0 . . ?
C44A C43A C48A 126.0 . . ?
C42A C43A Ru1 70.4(5) . . ?
C44A C43A Ru1 70.9(5) . . ?
C48A C43A Ru1 124.3(5) . . ?
C45A C44A C43A 108.0 . . ?
C45A C44A C49A 126.0 . . ?
C43A C44A C49A 126.0 . . ?
C45A C44A Ru1 70.3(5) . . ?
C43A C44A Ru1 71.1(5) . . ?
C49A C44A Ru1 124.2(5) . . ?
C46A C45A C44A 108.0 . . ?
C46A C45A C50A 126.0 . . ?
C44A C45A C50A 126.0 . . ?
C46A C45A Ru1 70.5(5) . . ?
C44A C45A Ru1 71.5(5) . . ?
C50A C45A Ru1 123.6(4) . . ?
C42A C46A C45A 108.0 . . ?
C42A C46A C51A 126.0 . . ?
C45A C46A C51A 126.0 . . ?
C42A C46A Ru1 71.3(5) . . ?
C45A C46A Ru1 71.1(5) . . ?
C51A C46A Ru1 123.3(5) . . ?

_refine_diff_density_max         2.719
_refine_diff_density_min         -1.693
_refine_diff_density_rms         0.167

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 991910'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_8

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H42 Cl2 Fe N2 Ru'
_chemical_formula_weight         766.56

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'
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'

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

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

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

_cell_length_a                   12.4483(4)
_cell_length_b                   18.2682(4)
_cell_length_c                   21.5571(7)
_cell_angle_alpha                90
_cell_angle_beta                 121.8380(10)
_cell_angle_gamma                90
_cell_volume                     4164.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    35075
_cell_measurement_theta_min      2.768
_cell_measurement_theta_max      26.000

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_F_000             1576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.350
_exptl_absorpt_coefficient_mu    0.864
_shelx_estimated_absorpt_T_min   0.724
_shelx_estimated_absorpt_T_max   0.752
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.7045
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Bruker Apex 2'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'Psi scans and Omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35075
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.768
_diffrn_reflns_theta_max         26.000
_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             8182
_reflns_number_gt                6894
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Apex 2 software package'
_computing_cell_refinement       'Bruker Apex 2 software package'
_computing_data_reduction        'Bruker Apex 2 software package'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-3 v2.02'
_computing_publication_material  'POV-ray v3.62'

_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)+(0.1098P)²+13.2464P] 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         8182
_refine_ls_number_parameters     417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_ref         0.1921
_refine_ls_wR_factor_gt          0.1856
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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
Fe1 Fe 0.66543(6) 0.87183(3) 0.24559(3) 0.02162(18) Uani 1 1 d . . . . .
Ru1 Ru 0.38073(4) 0.69422(2) 0.16224(2) 0.02811(15) Uani 1 1 d . . . . .
Cl1 Cl 0.51645(15) 0.95895(7) 0.19538(8) 0.0428(3) Uani 1 1 d . . . . .
Cl2 Cl 0.87512(14) 0.88336(10) 0.31325(9) 0.0543(4) Uani 1 1 d . . . . .
N1 N 0.6089(3) 0.7926(2) 0.29923(19) 0.0179(7) Uani 1 1 d . . . . .
N2 N 0.6179(3) 0.7840(2) 0.16602(19) 0.0188(7) Uani 1 1 d . . . . .
C1 C 0.6114(4) 0.7836(2) 0.3611(2) 0.0202(9) Uani 1 1 d . . . . .
C2 C 0.5734(5) 0.7165(3) 0.3778(3) 0.0280(10) Uani 1 1 d . . . . .
H2 H 0.5703 0.7140 0.4209 0.034 Uiso 1 1 calc R U . . .
C3 C 0.5410(5) 0.6555(3) 0.3344(3) 0.0250(10) Uani 1 1 d . . . . .
H3 H 0.5176 0.6113 0.3473 0.030 Uiso 1 1 calc R U . . .
C4 C 0.5436(4) 0.6604(2) 0.2696(2) 0.0205(9) Uani 1 1 d . . . . .
C5 C 0.5725(4) 0.7320(2) 0.2543(2) 0.0182(8) Uani 1 1 d . . . . .
C6 C 0.5775(4) 0.7280(2) 0.1906(2) 0.0183(8) Uani 1 1 d . . . . .
C7 C 0.5523(4) 0.6544(2) 0.1647(2) 0.0204(9) Uani 1 1 d . . . . .
C8 C 0.5619(5) 0.6414(3) 0.1027(3) 0.0255(10) Uani 1 1 d . . . . .
H8 H 0.5426 0.5947 0.0798 0.031 Uiso 1 1 calc R U . . .
C9 C 0.5994(5) 0.6976(2) 0.0769(3) 0.0262(10) Uani 1 1 d . . . . .
H9 H 0.6062 0.6893 0.0357 0.031 Uiso 1 1 calc R U . . .
C10 C 0.6289(4) 0.7685(2) 0.1095(2) 0.0213(9) Uani 1 1 d . . . . .
C11 C 0.5267(4) 0.6117(2) 0.2120(2) 0.0226(9) Uani 1 1 d . . . . .
H11 H 0.5034 0.5615 0.2064 0.027 Uiso 1 1 calc R U . . .
C12 C 0.6645(4) 0.8422(2) 0.4181(2) 0.0204(9) Uani 1 1 d . . . . .
C13 C 0.7925(4) 0.8359(3) 0.4738(2) 0.0265(10) Uani 1 1 d . . . . .
C14 C 0.8414(5) 0.8843(3) 0.5326(3) 0.0336(12) Uani 1 1 d . . . . .
H14 H 0.9278 0.8800 0.5705 0.040 Uiso 1 1 calc R U . . .
C15 C 0.7686(5) 0.9382(3) 0.5377(3) 0.0326(12) Uani 1 1 d . . . . .
C16 C 0.6438(5) 0.9454(3) 0.4803(3) 0.0293(11) Uani 1 1 d . . . . .
H16 H 0.5935 0.9836 0.4819 0.035 Uiso 1 1 calc R U . . .
C17 C 0.5901(5) 0.8977(3) 0.4202(3) 0.0254(10) Uani 1 1 d . . . . .
C18 C 0.8767(5) 0.7784(4) 0.4714(3) 0.0404(13) Uani 1 1 d . . . . .
H18A H 0.8813 0.7857 0.4278 0.061 Uiso 1 1 calc R U . . .
H18B H 0.8421 0.7298 0.4697 0.061 Uiso 1 1 calc R U . . .
H18C H 0.9617 0.7824 0.5151 0.061 Uiso 1 1 calc R U . . .
C19 C 0.8234(7) 0.9867(3) 0.6044(3) 0.0482(16) Uani 1 1 d . . . . .
H19A H 0.7699 1.0301 0.5932 0.072 Uiso 1 1 calc R U . . .
H19B H 0.9089 1.0018 0.6186 0.072 Uiso 1 1 calc R U . . .
H19C H 0.8268 0.9596 0.6446 0.072 Uiso 1 1 calc R U . . .
C20 C 0.4539(5) 0.9056(3) 0.3606(3) 0.0371(12) Uani 1 1 d . . . . .
H20A H 0.4475 0.9104 0.3135 0.056 Uiso 1 1 calc R U . . .
H20B H 0.4183 0.9492 0.3696 0.056 Uiso 1 1 calc R U . . .
H20C H 0.4067 0.8622 0.3598 0.056 Uiso 1 1 calc R U . . .
C21 C 0.6782(5) 0.8256(3) 0.0811(2) 0.0252(10) Uani 1 1 d . . . . .
C22 C 0.8045(5) 0.8221(3) 0.1021(3) 0.0336(11) Uani 1 1 d . . . . .
C23 C 0.8469(6) 0.8724(3) 0.0699(3) 0.0434(14) Uani 1 1 d . . . . .
H23 H 0.9326 0.8708 0.0827 0.052 Uiso 1 1 calc R U . . .
C24 C 0.7655(7) 0.9243(3) 0.0196(3) 0.0496(17) Uani 1 1 d . . . . .
C25 C 0.6410(6) 0.9269(3) 0.0006(3) 0.0394(13) Uani 1 1 d . . . . .
H25 H 0.5860 0.9627 -0.0332 0.047 Uiso 1 1 calc R U . . .
C26 C 0.5948(5) 0.8772(3) 0.0306(3) 0.0296(11) Uani 1 1 d . . . . .
C27 C 0.8953(5) 0.7685(4) 0.1581(3) 0.0433(14) Uani 1 1 d . . . . .
H27A H 0.9142 0.7834 0.2066 0.065 Uiso 1 1 calc R U . . .
H27B H 0.9736 0.7676 0.1577 0.065 Uiso 1 1 calc R U . . .
H27C H 0.8573 0.7196 0.1467 0.065 Uiso 1 1 calc R U . . .
C28 C 0.8135(9) 0.9784(5) -0.0133(4) 0.080(3) Uani 1 1 d . . . . .
H28A H 0.7442 0.9924 -0.0622 0.120 Uiso 1 1 calc R U . . .
H28B H 0.8816 0.9559 -0.0168 0.120 Uiso 1 1 calc R U . . .
H28C H 0.8458 1.0221 0.0177 0.120 Uiso 1 1 calc R U . . .
C29 C 0.4564(6) 0.8777(3) 0.0066(3) 0.0420(14) Uani 1 1 d . . . . .
H29A H 0.4484 0.8909 0.0480 0.063 Uiso 1 1 calc R U . . .
H29B H 0.4203 0.8289 -0.0112 0.063 Uiso 1 1 calc R U . . .
H29C H 0.4110 0.9136 -0.0327 0.063 Uiso 1 1 calc R U . . .
C30 C 0.2224(5) 0.7533(4) 0.1498(4) 0.0466(16) Uani 1 1 d . . . . .
C31 C 0.2214(5) 0.7600(4) 0.0849(4) 0.0485(16) Uani 1 1 d . . . . .
C32 C 0.2106(5) 0.6894(4) 0.0553(3) 0.0435(14) Uani 1 1 d . . . . .
C33 C 0.2014(5) 0.6381(3) 0.1009(4) 0.0422(14) Uani 1 1 d . . . . .
C34 C 0.2101(5) 0.6757(4) 0.1610(3) 0.0394(13) Uani 1 1 d . . . . .
C35 C 0.2313(8) 0.8140(6) 0.2000(7) 0.118(5) Uani 1 1 d . . . . .
H35A H 0.2845 0.8535 0.2000 0.176 Uiso 1 1 calc R U . . .
H35B H 0.2685 0.7949 0.2497 0.176 Uiso 1 1 calc R U . . .
H35C H 0.1465 0.8331 0.1829 0.176 Uiso 1 1 calc R U . . .
C36 C 0.2177(8) 0.8312(5) 0.0485(6) 0.092(3) Uani 1 1 d . . . . .
H36A H 0.2512 0.8237 0.0168 0.138 Uiso 1 1 calc R U . . .
H36B H 0.2692 0.8678 0.0858 0.138 Uiso 1 1 calc R U . . .
H36C H 0.1301 0.8486 0.0191 0.138 Uiso 1 1 calc R U . . .
C37 C 0.2048(8) 0.6709(7) -0.0153(4) 0.097(4) Uani 1 1 d . . . . .
H37A H 0.1164 0.6653 -0.0549 0.145 Uiso 1 1 calc R U . . .
H37B H 0.2505 0.6251 -0.0090 0.145 Uiso 1 1 calc R U . . .
H37C H 0.2439 0.7105 -0.0273 0.145 Uiso 1 1 calc R U . . .
C38 C 0.1793(7) 0.5584(4) 0.0842(6) 0.082(3) Uani 1 1 d . . . . .
H38A H 0.0904 0.5503 0.0463 0.124 Uiso 1 1 calc R U . . .
H38B H 0.1996 0.5316 0.1284 0.124 Uiso 1 1 calc R U . . .
H38C H 0.2333 0.5410 0.0668 0.124 Uiso 1 1 calc R U . . .
C39 C 0.2017(8) 0.6474(7) 0.2209(5) 0.085(3) Uani 1 1 d . . . . .
H39A H 0.1127 0.6447 0.2062 0.128 Uiso 1 1 calc R U . . .
H39B H 0.2474 0.6799 0.2631 0.128 Uiso 1 1 calc R U . . .
H39C H 0.2391 0.5984 0.2338 0.128 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
Fe1 N1 2.188(4) . ?
Fe1 N2 2.190(4) . ?
Fe1 Cl2 2.2290(16) . ?
Fe1 Cl1 2.2419(15) . ?
Ru1 C34 2.137(5) . ?
Ru1 C30 2.137(5) . ?
Ru1 C32 2.159(6) . ?
Ru1 C31 2.160(6) . ?
Ru1 C33 2.161(5) . ?
Ru1 C11 2.161(4) . ?
Ru1 C4 2.213(4) . ?
Ru1 C7 2.230(4) . ?
Ru1 C5 2.262(4) . ?
Ru1 C6 2.275(4) . ?
N1 C1 1.327(6) . ?
N1 C5 1.379(5) . ?
N2 C10 1.326(6) . ?
N2 C6 1.364(6) . ?
C1 C2 1.427(6) . ?
C1 C12 1.496(6) . ?
C2 C3 1.373(7) . ?
C3 C4 1.417(6) . ?
C4 C5 1.440(6) . ?
C4 C11 1.450(6) . ?
C5 C6 1.409(6) . ?
C6 C7 1.426(6) . ?
C7 C8 1.424(6) . ?
C7 C11 1.446(6) . ?
C8 C9 1.361(7) . ?
C9 C10 1.425(6) . ?
C10 C21 1.497(6) . ?
C12 C17 1.390(7) . ?
C12 C13 1.405(6) . ?
C13 C14 1.395(7) . ?
C13 C18 1.504(8) . ?
C14 C15 1.381(8) . ?
C15 C16 1.390(8) . ?
C15 C19 1.511(7) . ?
C16 C17 1.404(7) . ?
C17 C20 1.500(7) . ?
C21 C22 1.389(7) . ?
C21 C26 1.400(7) . ?
C22 C23 1.412(7) . ?
C22 C27 1.501(8) . ?
C23 C24 1.394(9) . ?
C24 C25 1.379(10) . ?
C24 C28 1.512(8) . ?
C25 C26 1.401(7) . ?
C26 C29 1.515(8) . ?
C30 C31 1.398(10) . ?
C30 C34 1.460(9) . ?
C30 C35 1.512(9) . ?
C31 C32 1.413(9) . ?
C31 C36 1.509(10) . ?
C32 C33 1.406(9) . ?
C32 C37 1.522(10) . ?
C33 C34 1.420(9) . ?
C33 C38 1.490(9) . ?
C34 C39 1.444(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
N1 Fe1 N2 84.23(13) . . ?
N1 Fe1 Cl2 107.99(11) . . ?
N2 Fe1 Cl2 108.73(11) . . ?
N1 Fe1 Cl1 108.07(11) . . ?
N2 Fe1 Cl1 109.21(11) . . ?
Cl2 Fe1 Cl1 129.33(7) . . ?
C34 Ru1 C30 40.0(2) . . ?
C34 Ru1 C32 64.6(2) . . ?
C30 Ru1 C32 64.3(2) . . ?
C34 Ru1 C31 64.9(2) . . ?
C30 Ru1 C31 38.0(3) . . ?
C32 Ru1 C31 38.2(2) . . ?
C34 Ru1 C33 38.6(2) . . ?
C30 Ru1 C33 64.9(2) . . ?
C32 Ru1 C33 38.0(2) . . ?
C31 Ru1 C33 63.9(2) . . ?
C34 Ru1 C11 117.8(2) . . ?
C30 Ru1 C11 153.3(2) . . ?
C32 Ru1 C11 126.6(2) . . ?
C31 Ru1 C11 163.8(2) . . ?
C33 Ru1 C11 107.4(2) . . ?
C34 Ru1 C4 108.98(19) . . ?
C30 Ru1 C4 123.2(2) . . ?
C32 Ru1 C4 161.3(2) . . ?
C31 Ru1 C4 157.5(2) . . ?
C33 Ru1 C4 126.0(2) . . ?
C11 Ru1 C4 38.70(17) . . ?
C34 Ru1 C7 151.9(2) . . ?
C30 Ru1 C7 167.5(2) . . ?
C32 Ru1 C7 113.57(19) . . ?
C31 Ru1 C7 132.6(2) . . ?
C33 Ru1 C7 121.81(19) . . ?
C11 Ru1 C7 38.43(17) . . ?
C4 Ru1 C7 63.02(16) . . ?
C34 Ru1 C5 129.87(19) . . ?
C30 Ru1 C5 115.62(18) . . ?
C32 Ru1 C5 159.5(2) . . ?
C31 Ru1 C5 128.5(2) . . ?
C33 Ru1 C5 162.4(2) . . ?
C11 Ru1 C5 63.61(16) . . ?
C4 Ru1 C5 37.53(16) . . ?
C7 Ru1 C5 61.60(15) . . ?
C34 Ru1 C6 165.58(19) . . ?
C30 Ru1 C6 133.4(2) . . ?
C32 Ru1 C6 127.5(2) . . ?
C31 Ru1 C6 118.5(2) . . ?
C33 Ru1 C6 155.7(2) . . ?
C11 Ru1 C6 63.36(16) . . ?
C4 Ru1 C6 62.10(15) . . ?
C7 Ru1 C6 36.89(15) . . ?
C5 Ru1 C6 36.19(15) . . ?
C1 N1 C5 115.5(4) . . ?
C1 N1 Fe1 140.3(3) . . ?
C5 N1 Fe1 103.8(3) . . ?
C10 N2 C6 115.8(4) . . ?
C10 N2 Fe1 139.4(3) . . ?
C6 N2 Fe1 104.3(3) . . ?
N1 C1 C2 121.7(4) . . ?
N1 C1 C12 120.2(4) . . ?
C2 C1 C12 118.0(4) . . ?
C3 C2 C1 122.8(4) . . ?
C2 C3 C4 118.1(4) . . ?
C3 C4 C5 114.9(4) . . ?
C3 C4 C11 137.5(4) . . ?
C5 C4 C11 107.6(4) . . ?
C3 C4 Ru1 124.3(3) . . ?
C5 C4 Ru1 73.1(2) . . ?
C11 C4 Ru1 68.7(2) . . ?
N1 C5 C6 123.9(4) . . ?
N1 C5 C4 126.7(4) . . ?
C6 C5 C4 108.7(4) . . ?
N1 C5 Ru1 131.6(3) . . ?
C6 C5 Ru1 72.4(2) . . ?
C4 C5 Ru1 69.4(2) . . ?
N2 C6 C5 123.7(4) . . ?
N2 C6 C7 127.2(4) . . ?
C5 C6 C7 108.5(4) . . ?
N2 C6 Ru1 131.6(3) . . ?
C5 C6 Ru1 71.4(2) . . ?
C7 C6 Ru1 69.9(2) . . ?
C8 C7 C6 114.5(4) . . ?
C8 C7 C11 136.9(4) . . ?
C6 C7 C11 108.5(4) . . ?
C8 C7 Ru1 125.9(3) . . ?
C6 C7 Ru1 73.3(2) . . ?
C11 C7 Ru1 68.2(2) . . ?
C9 C8 C7 118.2(4) . . ?
C8 C9 C10 122.6(4) . . ?
N2 C10 C9 121.5(4) . . ?
N2 C10 C21 119.4(4) . . ?
C9 C10 C21 119.1(4) . . ?
C7 C11 C4 106.6(4) . . ?
C7 C11 Ru1 73.4(2) . . ?
C4 C11 Ru1 72.6(2) . . ?
C17 C12 C13 120.4(4) . . ?
C17 C12 C1 122.4(4) . . ?
C13 C12 C1 117.0(4) . . ?
C14 C13 C12 118.7(5) . . ?
C14 C13 C18 119.7(5) . . ?
C12 C13 C18 121.6(4) . . ?
C15 C14 C13 122.2(5) . . ?
C14 C15 C16 118.0(4) . . ?
C14 C15 C19 120.5(5) . . ?
C16 C15 C19 121.5(5) . . ?
C15 C16 C17 121.8(5) . . ?
C12 C17 C16 118.8(4) . . ?
C12 C17 C20 120.9(4) . . ?
C16 C17 C20 120.3(5) . . ?
C22 C21 C26 122.1(5) . . ?
C22 C21 C10 118.2(4) . . ?
C26 C21 C10 119.5(4) . . ?
C21 C22 C23 117.5(5) . . ?
C21 C22 C27 122.3(5) . . ?
C23 C22 C27 120.1(5) . . ?
C24 C23 C22 121.2(6) . . ?
C25 C24 C23 119.8(5) . . ?
C25 C24 C28 119.9(7) . . ?
C23 C24 C28 120.3(7) . . ?
C24 C25 C26 120.7(5) . . ?
C21 C26 C25 118.6(5) . . ?
C21 C26 C29 120.8(5) . . ?
C25 C26 C29 120.5(5) . . ?
C31 C30 C34 107.6(5) . . ?
C31 C30 C35 127.7(8) . . ?
C34 C30 C35 124.6(8) . . ?
C31 C30 Ru1 71.9(3) . . ?
C34 C30 Ru1 70.0(3) . . ?
C35 C30 Ru1 124.5(4) . . ?
C30 C31 C32 108.8(6) . . ?
C30 C31 C36 125.3(7) . . ?
C32 C31 C36 125.6(8) . . ?
C30 C31 Ru1 70.1(3) . . ?
C32 C31 Ru1 70.8(3) . . ?
C36 C31 Ru1 130.2(5) . . ?
C33 C32 C31 108.4(6) . . ?
C33 C32 C37 125.0(7) . . ?
C31 C32 C37 126.6(8) . . ?
C33 C32 Ru1 71.1(3) . . ?
C31 C32 Ru1 71.0(3) . . ?
C37 C32 Ru1 125.4(5) . . ?
C32 C33 C34 108.7(5) . . ?
C32 C33 C38 123.7(7) . . ?
C34 C33 C38 127.5(7) . . ?
C32 C33 Ru1 70.9(3) . . ?
C34 C33 Ru1 69.8(3) . . ?
C38 C33 Ru1 127.7(5) . . ?
C33 C34 C39 129.5(7) . . ?
C33 C34 C30 106.5(5) . . ?
C39 C34 C30 124.0(7) . . ?
C33 C34 Ru1 71.6(3) . . ?
C39 C34 Ru1 125.9(5) . . ?
C30 C34 Ru1 70.0(3) . . ?

_refine_diff_density_max         1.223
_refine_diff_density_min         -1.805
_refine_diff_density_rms         0.139
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.005 0.250 452 150 ' '
2 0.000 0.069 0.750 452 151 ' '
_platon_squeeze_details          
;
;


_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 991911'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_9

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H42 Cl2 Co N2 Ru'
_chemical_formula_weight         769.64

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           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

_cell_length_a                   18.1283(7)
_cell_length_b                   17.5351(5)
_cell_length_c                   23.7893(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7562.2(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    38703
_cell_measurement_theta_min      1.161
_cell_measurement_theta_max      27.497

_exptl_crystal_description       Block
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_F_000             3160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.007
_shelx_estimated_absorpt_T_min   0.752
_shelx_estimated_absorpt_T_max   0.906
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.6383
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Bruker Apex 2'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'Psi scans and Omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38703
_diffrn_reflns_av_unetI/netI     0.1002
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.161
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             16893
_reflns_number_gt                9808
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.952
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

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

_computing_data_collection       'Bruker Apex 2 software package'
_computing_cell_refinement       'Bruker Apex 2 software package'
_computing_data_reduction        'Bruker Apex 2 software package'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-3 v2.02'
_computing_publication_material  'POV-ray v3.62'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0536P)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 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.44(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         16893
_refine_ls_number_parameters     834
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1218
_refine_ls_wR_factor_gt          0.1026
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_restrained_S_all      0.985
_refine_ls_shift/su_max          0.008
_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
Co1 Co -0.26289(6) -0.46468(6) -0.18876(5) 0.0447(3) Uani 1 1 d . . . . .
Co2 Co -0.56050(6) -0.05502(6) -0.38686(5) 0.0450(3) Uani 1 1 d . . . . .
Ru1 Ru -0.07925(4) -0.62178(4) -0.16462(4) 0.0558(2) Uani 1 1 d . . . . .
Ru2 Ru -0.37456(4) 0.08625(4) -0.43147(3) 0.0492(2) Uani 1 1 d . . . . .
Cl1 Cl -0.30973(18) -0.37375(17) -0.24181(14) 0.0888(9) Uani 1 1 d . . . . .
Cl2 Cl -0.31954(14) -0.51332(15) -0.11451(12) 0.0670(7) Uani 1 1 d . . . . .
Cl3 Cl -0.61385(17) -0.14265(15) -0.33403(13) 0.0765(8) Uani 1 1 d . . . . .
Cl4 Cl -0.61992(15) 0.00214(15) -0.45697(12) 0.0683(7) Uani 1 1 d . . . . .
N1 N -0.2212(4) -0.5546(4) -0.2399(3) 0.0447(18) Uani 1 1 d . . . . .
N2 N -0.1535(3) -0.4475(3) -0.1638(3) 0.0395(16) Uani 1 1 d . . . . .
N3 N -0.4529(3) -0.0864(4) -0.4118(3) 0.0390(17) Uani 1 1 d . . . . .
N4 N -0.5117(4) 0.0368(4) -0.3439(3) 0.0457(18) Uani 1 1 d . . . . .
C1 C -0.2433(6) -0.6019(5) -0.2800(4) 0.055(2) Uani 1 1 d . . . . .
C2 C -0.1909(7) -0.6521(6) -0.3055(4) 0.068(3) Uani 1 1 d . . . . .
H2 H -0.2083 -0.6883 -0.3308 0.081 Uiso 1 1 calc R U . . .
C3 C -0.1186(7) -0.6500(6) -0.2951(5) 0.066(3) Uani 1 1 d . . . . .
H3 H -0.0866 -0.6836 -0.3129 0.079 Uiso 1 1 calc R U . . .
C4 C -0.0922(6) -0.5959(5) -0.2569(4) 0.053(3) Uani 1 1 d . . . . .
C5 C -0.1476(5) -0.5541(5) -0.2285(4) 0.043(2) Uani 1 1 d . . . . .
C6 C -0.1155(5) -0.5024(4) -0.1915(4) 0.046(2) Uani 1 1 d . . . . .
C7 C -0.0369(5) -0.5097(5) -0.1952(4) 0.052(3) Uani 1 1 d . . . . .
C8 C 0.0015(5) -0.4588(5) -0.1605(5) 0.061(3) Uani 1 1 d . . . . .
H8 H 0.0527 -0.4608 -0.1587 0.074 Uiso 1 1 calc R U . . .
C9 C -0.0360(5) -0.4065(5) -0.1294(5) 0.061(3) Uani 1 1 d . . . . .
H9 H -0.0101 -0.3754 -0.1047 0.073 Uiso 1 1 calc R U . . .
C10 C -0.1147(5) -0.3980(5) -0.1337(4) 0.048(2) Uani 1 1 d . . . . .
C11 C -0.0219(5) -0.5693(5) -0.2343(5) 0.060(3) Uani 1 1 d . . . . .
H11 H 0.0245 -0.5879 -0.2439 0.072 Uiso 1 1 calc R U . . .
C12 C -0.3227(5) -0.5982(5) -0.2968(4) 0.050(2) Uani 1 1 d . . . . .
C13 C -0.3437(7) -0.5532(6) -0.3408(4) 0.064(3) Uani 1 1 d . . . . .
C14 C -0.4164(8) -0.5489(6) -0.3562(5) 0.078(3) Uani 1 1 d . . . . .
H14 H -0.4293 -0.5191 -0.3870 0.094 Uiso 1 1 calc R U . . .
C15 C -0.4718(7) -0.5878(6) -0.3273(5) 0.070(3) Uani 1 1 d . . . . .
C16 C -0.4495(6) -0.6330(6) -0.2836(5) 0.062(3) Uani 1 1 d . . . . .
H16 H -0.4850 -0.6614 -0.2647 0.075 Uiso 1 1 calc R U . . .
C17 C -0.3770(6) -0.6386(5) -0.2660(4) 0.058(3) Uani 1 1 d . . . . .
C18 C -0.2870(8) -0.5078(8) -0.3745(5) 0.101(4) Uani 1 1 d . . . . .
H18A H -0.3111 -0.4822 -0.4051 0.152 Uiso 1 1 calc R U . . .
H18B H -0.2501 -0.5418 -0.3890 0.152 Uiso 1 1 calc R U . . .
H18C H -0.2640 -0.4707 -0.3505 0.152 Uiso 1 1 calc R U . . .
C19 C -0.5514(7) -0.5829(8) -0.3436(7) 0.111(5) Uani 1 1 d . . . . .
H19A H -0.5813 -0.5803 -0.3104 0.167 Uiso 1 1 calc R U . . .
H19B H -0.5647 -0.6271 -0.3651 0.167 Uiso 1 1 calc R U . . .
H19C H -0.5592 -0.5379 -0.3659 0.167 Uiso 1 1 calc R U . . .
C20 C -0.3564(6) -0.6845(6) -0.2156(5) 0.076(3) Uani 1 1 d . . . . .
H20A H -0.3382 -0.6512 -0.1867 0.113 Uiso 1 1 calc R U . . .
H20B H -0.3187 -0.7204 -0.2257 0.113 Uiso 1 1 calc R U . . .
H20C H -0.3989 -0.7113 -0.2021 0.113 Uiso 1 1 calc R U . . .
C21 C -0.1565(5) -0.3342(4) -0.1079(4) 0.045(2) Uani 1 1 d . . . . .
C22 C -0.1947(6) -0.3415(5) -0.0563(4) 0.058(3) Uani 1 1 d . . . . .
C23 C -0.2407(6) -0.2841(7) -0.0396(4) 0.068(3) Uani 1 1 d . . . . .
H23 H -0.2663 -0.2898 -0.0060 0.082 Uiso 1 1 calc R U . . .
C24 C -0.2512(6) -0.2176(6) -0.0702(5) 0.068(3) Uani 1 1 d . . . . .
C25 C -0.2100(6) -0.2105(6) -0.1183(5) 0.068(3) Uani 1 1 d . . . . .
H25 H -0.2139 -0.1654 -0.1387 0.082 Uiso 1 1 calc R U . . .
C26 C -0.1633(6) -0.2660(5) -0.1380(4) 0.063(3) Uani 1 1 d . . . . .
C27 C -0.1855(8) -0.4123(6) -0.0213(4) 0.088(4) Uani 1 1 d . . . . .
H27A H -0.2220 -0.4130 0.0079 0.132 Uiso 1 1 calc R U . . .
H27B H -0.1372 -0.4126 -0.0048 0.132 Uiso 1 1 calc R U . . .
H27C H -0.1913 -0.4565 -0.0447 0.132 Uiso 1 1 calc R U . . .
C28 C -0.3051(7) -0.1565(7) -0.0529(6) 0.099(4) Uani 1 1 d . . . . .
H28A H -0.3081 -0.1546 -0.0127 0.148 Uiso 1 1 calc R U . . .
H28B H -0.3529 -0.1680 -0.0681 0.148 Uiso 1 1 calc R U . . .
H28C H -0.2888 -0.1081 -0.0670 0.148 Uiso 1 1 calc R U . . .
C29 C -0.1230(8) -0.2549(6) -0.1921(6) 0.111(5) Uani 1 1 d . . . . .
H29A H -0.1503 -0.2783 -0.2221 0.167 Uiso 1 1 calc R U . . .
H29B H -0.0751 -0.2778 -0.1895 0.167 Uiso 1 1 calc R U . . .
H29C H -0.1179 -0.2013 -0.1994 0.167 Uiso 1 1 calc R U . . .
C30 C -0.0065(6) -0.6817(7) -0.1090(6) 0.079(4) Uani 1 1 d . . . . .
C31 C -0.0646(8) -0.6484(6) -0.0765(5) 0.081(4) Uani 1 1 d . . . . .
C32 C -0.1318(6) -0.6835(7) -0.0967(6) 0.079(4) Uani 1 1 d . . . . .
C33 C -0.1115(7) -0.7353(6) -0.1389(5) 0.073(3) Uani 1 1 d . . . . .
C34 C -0.0361(7) -0.7332(5) -0.1471(5) 0.069(3) Uani 1 1 d . . . . .
C35 C 0.0743(7) -0.6647(9) -0.1005(8) 0.137(7) Uani 1 1 d . . . . .
H35A H 0.1001 -0.7110 -0.0917 0.205 Uiso 1 1 calc R U . . .
H35B H 0.0800 -0.6291 -0.0701 0.205 Uiso 1 1 calc R U . . .
H35C H 0.0944 -0.6430 -0.1343 0.205 Uiso 1 1 calc R U . . .
C36 C -0.0536(12) -0.5881(9) -0.0296(6) 0.169(9) Uani 1 1 d . . . . .
H36A H -0.0075 -0.5622 -0.0354 0.253 Uiso 1 1 calc R U . . .
H36B H -0.0531 -0.6129 0.0063 0.253 Uiso 1 1 calc R U . . .
H36C H -0.0932 -0.5518 -0.0308 0.253 Uiso 1 1 calc R U . . .
C37 C -0.2083(8) -0.6744(10) -0.0740(8) 0.174(10) Uani 1 1 d . . . . .
H37A H -0.2294 -0.7238 -0.0673 0.261 Uiso 1 1 calc R U . . .
H37B H -0.2380 -0.6473 -0.1008 0.261 Uiso 1 1 calc R U . . .
H37C H -0.2065 -0.6463 -0.0394 0.261 Uiso 1 1 calc R U . . .
C38 C -0.1639(8) -0.7881(7) -0.1696(7) 0.126(6) Uani 1 1 d . . . . .
H38A H -0.2125 -0.7663 -0.1695 0.188 Uiso 1 1 calc R U . . .
H38B H -0.1650 -0.8367 -0.1510 0.188 Uiso 1 1 calc R U . . .
H38C H -0.1475 -0.7946 -0.2076 0.188 Uiso 1 1 calc R U . . .
C39 C 0.0084(8) -0.7817(6) -0.1872(7) 0.121(6) Uani 1 1 d . . . . .
H39A H 0.0029 -0.8345 -0.1773 0.182 Uiso 1 1 calc R U . . .
H39B H 0.0595 -0.7676 -0.1848 0.182 Uiso 1 1 calc R U . . .
H39C H -0.0090 -0.7738 -0.2248 0.182 Uiso 1 1 calc R U . . .
C40 C -0.4160(5) -0.1429(4) -0.4344(4) 0.045(2) Uani 1 1 d . . . . .
C41 C -0.3387(5) -0.1405(5) -0.4416(4) 0.056(3) Uani 1 1 d . . . . .
H41 H -0.3156 -0.1804 -0.4605 0.067 Uiso 1 1 calc R U . . .
C42 C -0.2962(5) -0.0810(5) -0.4216(4) 0.055(3) Uani 1 1 d . . . . .
H42 H -0.2455 -0.0802 -0.4272 0.066 Uiso 1 1 calc R U . . .
C43 C -0.3321(4) -0.0217(5) -0.3926(4) 0.043(2) Uani 1 1 d . . . . .
C44 C -0.4097(4) -0.0260(5) -0.3923(4) 0.042(2) Uani 1 1 d . . . . .
C45 C -0.4385(4) 0.0324(4) -0.3598(3) 0.0359(19) Uani 1 1 d . . . . .
C46 C -0.3783(5) 0.0766(5) -0.3379(4) 0.046(2) Uani 1 1 d . . . . .
C47 C -0.4011(6) 0.1360(5) -0.3021(4) 0.061(3) Uani 1 1 d . . . . .
H47 H -0.3666 0.1702 -0.2879 0.074 Uiso 1 1 calc R U . . .
C48 C -0.4732(7) 0.1436(5) -0.2883(4) 0.068(3) Uani 1 1 d . . . . .
H48 H -0.4870 0.1840 -0.2653 0.081 Uiso 1 1 calc R U . . .
C49 C -0.5295(5) 0.0916(5) -0.3077(4) 0.050(2) Uani 1 1 d . . . . .
C50 C -0.3111(5) 0.0445(5) -0.3605(4) 0.048(2) Uani 1 1 d . . . . .
H50 H -0.2635 0.0630 -0.3554 0.057 Uiso 1 1 calc R U . . .
C51 C -0.4611(5) -0.2138(5) -0.4501(4) 0.050(3) Uani 1 1 d . . . . .
C52 C -0.5006(6) -0.2160(5) -0.5004(4) 0.059(3) Uani 1 1 d . . . . .
C53 C -0.5435(6) -0.2810(7) -0.5097(5) 0.075(3) Uani 1 1 d . . . . .
H53 H -0.5716 -0.2836 -0.5423 0.091 Uiso 1 1 calc R U . . .
C54 C -0.5460(7) -0.3412(6) -0.4729(6) 0.077(3) Uani 1 1 d . . . . .
C55 C -0.5041(6) -0.3371(5) -0.4266(6) 0.069(3) Uani 1 1 d . . . . .
H55 H -0.5039 -0.3785 -0.4022 0.082 Uiso 1 1 calc R U . . .
C56 C -0.4606(5) -0.2737(5) -0.4131(4) 0.058(3) Uani 1 1 d . . . . .
C57 C -0.4983(8) -0.1515(7) -0.5416(5) 0.095(4) Uani 1 1 d . . . . .
H57A H -0.5141 -0.1054 -0.5234 0.142 Uiso 1 1 calc R U . . .
H57B H -0.5305 -0.1625 -0.5726 0.142 Uiso 1 1 calc R U . . .
H57C H -0.4488 -0.1452 -0.5552 0.142 Uiso 1 1 calc R U . . .
C58 C -0.5962(8) -0.4092(7) -0.4850(6) 0.113(5) Uani 1 1 d . . . . .
H58A H -0.6397 -0.3920 -0.5042 0.169 Uiso 1 1 calc R U . . .
H58B H -0.6100 -0.4331 -0.4502 0.169 Uiso 1 1 calc R U . . .
H58C H -0.5706 -0.4453 -0.5081 0.169 Uiso 1 1 calc R U . . .
C59 C -0.4187(7) -0.2732(6) -0.3588(5) 0.089(4) Uani 1 1 d . . . . .
H59A H -0.4364 -0.2324 -0.3355 0.134 Uiso 1 1 calc R U . . .
H59B H -0.3672 -0.2658 -0.3664 0.134 Uiso 1 1 calc R U . . .
H59C H -0.4256 -0.3209 -0.3399 0.134 Uiso 1 1 calc R U . . .
C60 C -0.6066(6) 0.0921(5) -0.2869(4) 0.053(2) Uani 1 1 d . . . . .
C61 C -0.6594(7) 0.1408(6) -0.3113(5) 0.070(3) Uani 1 1 d . . . . .
C62 C -0.7305(7) 0.1381(8) -0.2920(6) 0.085(4) Uani 1 1 d . . . . .
H62 H -0.7650 0.1710 -0.3078 0.102 Uiso 1 1 calc R U . . .
C63 C -0.7533(7) 0.0894(9) -0.2508(6) 0.086(4) Uani 1 1 d . . . . .
C64 C -0.7027(8) 0.0434(7) -0.2278(5) 0.088(4) Uani 1 1 d . . . . .
H64 H -0.7179 0.0099 -0.1998 0.106 Uiso 1 1 calc R U . . .
C65 C -0.6268(7) 0.0431(5) -0.2438(5) 0.069(3) Uani 1 1 d . . . . .
C66 C -0.6388(8) 0.1953(7) -0.3580(5) 0.100(4) Uani 1 1 d . . . . .
H66A H -0.5950 0.2228 -0.3477 0.149 Uiso 1 1 calc R U . . .
H66B H -0.6784 0.2306 -0.3641 0.149 Uiso 1 1 calc R U . . .
H66C H -0.6298 0.1671 -0.3919 0.149 Uiso 1 1 calc R U . . .
C67 C -0.8336(7) 0.0874(10) -0.2305(7) 0.136(6) Uani 1 1 d . . . . .
H67A H -0.8510 0.1386 -0.2250 0.203 Uiso 1 1 calc R U . . .
H67B H -0.8364 0.0600 -0.1956 0.203 Uiso 1 1 calc R U . . .
H67C H -0.8637 0.0624 -0.2581 0.203 Uiso 1 1 calc R U . . .
C68 C -0.5710(7) -0.0083(6) -0.2154(5) 0.088(4) Uani 1 1 d . . . . .
H68A H -0.5346 0.0223 -0.1966 0.131 Uiso 1 1 calc R U . . .
H68B H -0.5473 -0.0397 -0.2431 0.131 Uiso 1 1 calc R U . . .
H68C H -0.5956 -0.0401 -0.1884 0.131 Uiso 1 1 calc R U . . .
C69 C -0.3660(7) 0.2032(5) -0.4564(4) 0.063(3) Uani 1 1 d . . . . .
C70 C -0.3053(7) 0.1609(6) -0.4800(5) 0.067(3) Uani 1 1 d . . . . .
C71 C -0.3340(7) 0.1039(6) -0.5164(5) 0.068(3) Uani 1 1 d . . . . .
C72 C -0.4107(6) 0.1123(6) -0.5165(5) 0.064(3) Uani 1 1 d . . . . .
C73 C -0.4292(6) 0.1736(5) -0.4798(5) 0.061(3) Uani 1 1 d . . . . .
C74 C -0.3593(8) 0.2697(6) -0.4179(5) 0.105(5) Uani 1 1 d . . . . .
H74A H -0.4041 0.2754 -0.3968 0.157 Uiso 1 1 calc R U . . .
H74B H -0.3505 0.3150 -0.4395 0.157 Uiso 1 1 calc R U . . .
H74C H -0.3189 0.2615 -0.3925 0.157 Uiso 1 1 calc R U . . .
C75 C -0.2233(6) 0.1791(7) -0.4685(6) 0.104(5) Uani 1 1 d . . . . .
H75A H -0.2031 0.2067 -0.4997 0.157 Uiso 1 1 calc R U . . .
H75B H -0.1964 0.1324 -0.4635 0.157 Uiso 1 1 calc R U . . .
H75C H -0.2193 0.2095 -0.4351 0.157 Uiso 1 1 calc R U . . .
C76 C -0.2894(8) 0.0482(7) -0.5500(5) 0.105(5) Uani 1 1 d . . . . .
H76A H -0.2497 0.0290 -0.5274 0.158 Uiso 1 1 calc R U . . .
H76B H -0.2697 0.0733 -0.5826 0.158 Uiso 1 1 calc R U . . .
H76C H -0.3204 0.0067 -0.5617 0.158 Uiso 1 1 calc R U . . .
C77 C -0.4622(8) 0.0652(8) -0.5542(5) 0.105(5) Uani 1 1 d . . . . .
H77A H -0.5111 0.0655 -0.5387 0.157 Uiso 1 1 calc R U . . .
H77B H -0.4445 0.0137 -0.5564 0.157 Uiso 1 1 calc R U . . .
H77C H -0.4632 0.0871 -0.5912 0.157 Uiso 1 1 calc R U . . .
C78 C -0.5075(7) 0.2030(7) -0.4708(5) 0.096(4) Uani 1 1 d . . . . .
H78A H -0.5216 0.2345 -0.5020 0.144 Uiso 1 1 calc R U . . .
H78B H -0.5093 0.2325 -0.4368 0.144 Uiso 1 1 calc R U . . .
H78C H -0.5408 0.1607 -0.4678 0.144 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
Co1 N2 2.092(7) . ?
Co1 N1 2.130(7) . ?
Co1 Cl1 2.204(3) . ?
Co1 Cl2 2.214(3) . ?
Co2 N4 2.103(7) . ?
Co2 N3 2.112(6) . ?
Co2 Cl3 2.208(3) . ?
Co2 Cl4 2.224(3) . ?
Ru1 C30 2.144(10) . ?
Ru1 C34 2.146(9) . ?
Ru1 C11 2.163(9) . ?
Ru1 C33 2.164(10) . ?
Ru1 C31 2.164(11) . ?
Ru1 C32 2.166(11) . ?
Ru1 C7 2.232(8) . ?
Ru1 C4 2.253(10) . ?
Ru1 C6 2.285(7) . ?
Ru1 C5 2.292(9) . ?
Ru2 C69 2.141(9) . ?
Ru2 C70 2.151(10) . ?
Ru2 C73 2.157(9) . ?
Ru2 C50 2.169(8) . ?
Ru2 C71 2.172(11) . ?
Ru2 C72 2.176(11) . ?
Ru2 C46 2.232(9) . ?
Ru2 C43 2.243(8) . ?
Ru2 C45 2.267(8) . ?
Ru2 C44 2.269(8) . ?
N1 C1 1.325(11) . ?
N1 C5 1.361(10) . ?
N2 C10 1.326(10) . ?
N2 C6 1.354(11) . ?
N3 C40 1.311(10) . ?
N3 C44 1.395(10) . ?
N4 C49 1.329(10) . ?
N4 C45 1.382(10) . ?
C1 C2 1.430(14) . ?
C1 C12 1.496(14) . ?
C2 C3 1.334(14) . ?
C3 C4 1.399(15) . ?
C4 C5 1.413(12) . ?
C4 C11 1.460(14) . ?
C5 C6 1.391(12) . ?
C6 C7 1.434(11) . ?
C7 C8 1.400(14) . ?
C7 C11 1.426(14) . ?
C8 C9 1.360(14) . ?
C9 C10 1.438(12) . ?
C10 C21 1.484(13) . ?
C12 C13 1.366(13) . ?
C12 C17 1.417(14) . ?
C13 C14 1.370(15) . ?
C13 C18 1.527(16) . ?
C14 C15 1.395(16) . ?
C15 C16 1.368(15) . ?
C15 C19 1.496(15) . ?
C16 C17 1.383(14) . ?
C17 C20 1.490(14) . ?
C21 C26 1.400(12) . ?
C21 C22 1.416(13) . ?
C22 C23 1.367(14) . ?
C22 C27 1.504(13) . ?
C23 C24 1.388(14) . ?
C24 C25 1.372(14) . ?
C24 C28 1.507(15) . ?
C25 C26 1.374(14) . ?
C26 C29 1.491(14) . ?
C30 C34 1.388(16) . ?
C30 C31 1.432(17) . ?
C30 C35 1.509(16) . ?
C31 C32 1.447(17) . ?
C31 C36 1.549(19) . ?
C32 C33 1.403(17) . ?
C32 C37 1.495(15) . ?
C33 C34 1.381(15) . ?
C33 C38 1.514(17) . ?
C34 C39 1.510(16) . ?
C40 C41 1.412(11) . ?
C40 C51 1.535(12) . ?
C41 C42 1.381(12) . ?
C42 C43 1.408(12) . ?
C43 C44 1.409(11) . ?
C43 C50 1.440(12) . ?
C44 C45 1.385(11) . ?
C45 C46 1.435(11) . ?
C46 C47 1.410(13) . ?
C46 C50 1.445(12) . ?
C47 C48 1.353(14) . ?
C48 C49 1.445(14) . ?
C49 C60 1.483(13) . ?
C51 C56 1.371(13) . ?
C51 C52 1.394(13) . ?
C52 C53 1.398(14) . ?
C52 C57 1.496(15) . ?
C53 C54 1.372(16) . ?
C54 C55 1.339(16) . ?
C54 C58 1.527(15) . ?
C55 C56 1.400(13) . ?
C56 C59 1.498(14) . ?
C60 C65 1.387(14) . ?
C60 C61 1.409(15) . ?
C61 C62 1.369(16) . ?
C61 C66 1.511(16) . ?
C62 C63 1.363(18) . ?
C63 C64 1.338(17) . ?
C63 C67 1.536(17) . ?
C64 C65 1.428(16) . ?
C65 C68 1.516(15) . ?
C69 C73 1.376(14) . ?
C69 C70 1.442(15) . ?
C69 C74 1.487(14) . ?
C70 C71 1.421(15) . ?
C70 C75 1.545(15) . ?
C71 C72 1.399(15) . ?
C71 C76 1.499(15) . ?
C72 C73 1.426(15) . ?
C72 C77 1.535(16) . ?
C73 C78 1.524(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co1 N1 86.1(3) . . ?
N2 Co1 Cl1 115.08(19) . . ?
N1 Co1 Cl1 110.2(2) . . ?
N2 Co1 Cl2 105.6(2) . . ?
N1 Co1 Cl2 109.6(2) . . ?
Cl1 Co1 Cl2 123.84(13) . . ?
N4 Co2 N3 87.0(3) . . ?
N4 Co2 Cl3 116.1(2) . . ?
N3 Co2 Cl3 112.5(2) . . ?
N4 Co2 Cl4 102.9(2) . . ?
N3 Co2 Cl4 110.8(2) . . ?
Cl3 Co2 Cl4 121.89(12) . . ?
C30 Ru1 C34 37.7(4) . . ?
C30 Ru1 C11 112.7(4) . . ?
C34 Ru1 C11 111.2(4) . . ?
C30 Ru1 C33 62.6(4) . . ?
C34 Ru1 C33 37.4(4) . . ?
C11 Ru1 C33 137.6(4) . . ?
C30 Ru1 C31 38.8(5) . . ?
C34 Ru1 C31 64.6(5) . . ?
C11 Ru1 C31 140.9(5) . . ?
C33 Ru1 C31 63.9(5) . . ?
C30 Ru1 C32 64.3(4) . . ?
C34 Ru1 C32 63.9(4) . . ?
C11 Ru1 C32 175.0(4) . . ?
C33 Ru1 C32 37.8(4) . . ?
C31 Ru1 C32 39.1(5) . . ?
C30 Ru1 C7 114.9(4) . . ?
C34 Ru1 C7 137.7(4) . . ?
C11 Ru1 C7 37.8(3) . . ?
C33 Ru1 C7 174.6(4) . . ?
C31 Ru1 C7 117.6(4) . . ?
C32 Ru1 C7 146.6(5) . . ?
C30 Ru1 C4 139.8(5) . . ?
C34 Ru1 C4 114.2(4) . . ?
C11 Ru1 C4 38.5(4) . . ?
C33 Ru1 C4 115.7(4) . . ?
C31 Ru1 C4 178.7(5) . . ?
C32 Ru1 C4 141.4(5) . . ?
C7 Ru1 C4 62.7(4) . . ?
C30 Ru1 C6 143.0(4) . . ?
C34 Ru1 C6 173.4(4) . . ?
C11 Ru1 C6 62.2(3) . . ?
C33 Ru1 C6 147.6(4) . . ?
C31 Ru1 C6 120.3(4) . . ?
C32 Ru1 C6 122.7(4) . . ?
C7 Ru1 C6 37.0(3) . . ?
C4 Ru1 C6 60.8(3) . . ?
C30 Ru1 C5 174.7(4) . . ?
C34 Ru1 C5 142.9(4) . . ?
C11 Ru1 C5 62.0(3) . . ?
C33 Ru1 C5 121.2(4) . . ?
C31 Ru1 C5 145.1(4) . . ?
C32 Ru1 C5 121.0(3) . . ?
C7 Ru1 C5 60.9(3) . . ?
C4 Ru1 C5 36.2(3) . . ?
C6 Ru1 C5 35.4(3) . . ?
C69 Ru2 C70 39.3(4) . . ?
C69 Ru2 C73 37.3(4) . . ?
C70 Ru2 C73 63.2(4) . . ?
C69 Ru2 C50 120.0(4) . . ?
C70 Ru2 C50 108.3(4) . . ?
C73 Ru2 C50 153.9(4) . . ?
C69 Ru2 C71 65.3(4) . . ?
C70 Ru2 C71 38.4(4) . . ?
C73 Ru2 C71 63.8(4) . . ?
C50 Ru2 C71 126.3(4) . . ?
C69 Ru2 C72 64.1(4) . . ?
C70 Ru2 C72 63.2(4) . . ?
C73 Ru2 C72 38.4(4) . . ?
C50 Ru2 C72 162.6(4) . . ?
C71 Ru2 C72 37.6(4) . . ?
C69 Ru2 C46 110.5(4) . . ?
C70 Ru2 C46 126.8(4) . . ?
C73 Ru2 C46 124.9(4) . . ?
C50 Ru2 C46 38.3(3) . . ?
C71 Ru2 C46 161.4(4) . . ?
C72 Ru2 C46 159.1(4) . . ?
C69 Ru2 C43 153.9(4) . . ?
C70 Ru2 C43 122.3(4) . . ?
C73 Ru2 C43 167.7(4) . . ?
C50 Ru2 C43 38.1(3) . . ?
C71 Ru2 C43 112.8(4) . . ?
C72 Ru2 C43 131.6(4) . . ?
C46 Ru2 C43 62.3(3) . . ?
C69 Ru2 C45 130.1(4) . . ?
C70 Ru2 C45 162.9(4) . . ?
C73 Ru2 C45 117.5(4) . . ?
C50 Ru2 C45 63.0(3) . . ?
C71 Ru2 C45 158.8(4) . . ?
C72 Ru2 C45 129.3(3) . . ?
C46 Ru2 C45 37.2(3) . . ?
C43 Ru2 C45 60.9(3) . . ?
C69 Ru2 C44 164.8(4) . . ?
C70 Ru2 C44 155.9(4) . . ?
C73 Ru2 C44 134.9(4) . . ?
C50 Ru2 C44 62.4(3) . . ?
C71 Ru2 C44 126.9(4) . . ?
C72 Ru2 C44 118.7(3) . . ?
C46 Ru2 C44 61.1(3) . . ?
C43 Ru2 C44 36.4(3) . . ?
C45 Ru2 C44 35.6(3) . . ?
C1 N1 C5 116.3(8) . . ?
C1 N1 Co1 140.0(7) . . ?
C5 N1 Co1 103.3(5) . . ?
C10 N2 C6 117.3(7) . . ?
C10 N2 Co1 138.5(6) . . ?
C6 N2 Co1 104.0(5) . . ?
C40 N3 C44 115.1(7) . . ?
C40 N3 Co2 141.5(6) . . ?
C44 N3 Co2 103.1(5) . . ?
C49 N4 C45 116.8(7) . . ?
C49 N4 Co2 140.0(7) . . ?
C45 N4 Co2 103.2(5) . . ?
N1 C1 C2 119.3(10) . . ?
N1 C1 C12 117.2(8) . . ?
C2 C1 C12 123.5(9) . . ?
C3 C2 C1 123.8(10) . . ?
C2 C3 C4 118.4(10) . . ?
C3 C4 C5 114.8(9) . . ?
C3 C4 C11 139.0(9) . . ?
C5 C4 C11 106.2(9) . . ?
C3 C4 Ru1 122.2(6) . . ?
C5 C4 Ru1 73.4(5) . . ?
C11 C4 Ru1 67.4(6) . . ?
N1 C5 C6 122.6(8) . . ?
N1 C5 C4 126.7(9) . . ?
C6 C5 C4 110.1(9) . . ?
N1 C5 Ru1 131.2(6) . . ?
C6 C5 Ru1 72.0(5) . . ?
C4 C5 Ru1 70.4(5) . . ?
N2 C6 C5 124.0(8) . . ?
N2 C6 C7 126.7(8) . . ?
C5 C6 C7 108.6(8) . . ?
N2 C6 Ru1 131.4(6) . . ?
C5 C6 Ru1 72.6(5) . . ?
C7 C6 Ru1 69.5(4) . . ?
C8 C7 C11 139.2(9) . . ?
C8 C7 C6 113.7(9) . . ?
C11 C7 C6 107.1(8) . . ?
C8 C7 Ru1 122.7(7) . . ?
C11 C7 Ru1 68.5(5) . . ?
C6 C7 Ru1 73.5(4) . . ?
C9 C8 C7 120.1(8) . . ?
C8 C9 C10 121.8(9) . . ?
N2 C10 C9 119.8(8) . . ?
N2 C10 C21 116.5(7) . . ?
C9 C10 C21 123.7(8) . . ?
C7 C11 C4 107.9(8) . . ?
C7 C11 Ru1 73.7(5) . . ?
C4 C11 Ru1 74.1(5) . . ?
C13 C12 C17 119.5(10) . . ?
C13 C12 C1 119.9(9) . . ?
C17 C12 C1 120.5(9) . . ?
C12 C13 C14 120.3(11) . . ?
C12 C13 C18 121.0(10) . . ?
C14 C13 C18 118.7(10) . . ?
C13 C14 C15 122.3(11) . . ?
C16 C15 C14 116.4(11) . . ?
C16 C15 C19 121.1(13) . . ?
C14 C15 C19 122.5(12) . . ?
C15 C16 C17 123.6(11) . . ?
C16 C17 C12 117.9(9) . . ?
C16 C17 C20 121.3(10) . . ?
C12 C17 C20 120.8(10) . . ?
C26 C21 C22 118.6(9) . . ?
C26 C21 C10 118.5(9) . . ?
C22 C21 C10 122.7(8) . . ?
C23 C22 C21 119.0(9) . . ?
C23 C22 C27 121.0(10) . . ?
C21 C22 C27 120.0(10) . . ?
C22 C23 C24 123.4(10) . . ?
C25 C24 C23 116.0(10) . . ?
C25 C24 C28 121.1(11) . . ?
C23 C24 C28 122.9(11) . . ?
C24 C25 C26 123.8(10) . . ?
C25 C26 C21 119.0(10) . . ?
C25 C26 C29 120.3(9) . . ?
C21 C26 C29 120.7(9) . . ?
C34 C30 C31 109.5(10) . . ?
C34 C30 C35 126.3(14) . . ?
C31 C30 C35 124.2(15) . . ?
C34 C30 Ru1 71.2(6) . . ?
C31 C30 Ru1 71.3(6) . . ?
C35 C30 Ru1 125.7(7) . . ?
C30 C31 C32 105.5(11) . . ?
C30 C31 C36 124.8(15) . . ?
C32 C31 C36 129.7(15) . . ?
C30 C31 Ru1 69.8(7) . . ?
C32 C31 Ru1 70.6(7) . . ?
C36 C31 Ru1 124.5(8) . . ?
C33 C32 C31 106.9(10) . . ?
C33 C32 C37 124.8(15) . . ?
C31 C32 C37 128.0(16) . . ?
C33 C32 Ru1 71.0(6) . . ?
C31 C32 Ru1 70.4(6) . . ?
C37 C32 Ru1 128.6(7) . . ?
C34 C33 C32 110.1(11) . . ?
C34 C33 C38 124.7(13) . . ?
C32 C33 C38 125.1(12) . . ?
C34 C33 Ru1 70.6(5) . . ?
C32 C33 Ru1 71.2(6) . . ?
C38 C33 Ru1 126.5(8) . . ?
C33 C34 C30 107.9(11) . . ?
C33 C34 C39 127.0(13) . . ?
C30 C34 C39 124.9(12) . . ?
C33 C34 Ru1 72.0(6) . . ?
C30 C34 Ru1 71.0(6) . . ?
C39 C34 Ru1 125.8(8) . . ?
N3 C40 C41 122.2(8) . . ?
N3 C40 C51 116.2(7) . . ?
C41 C40 C51 121.5(7) . . ?
C42 C41 C40 122.2(8) . . ?
C41 C42 C43 118.0(8) . . ?
C42 C43 C44 115.1(8) . . ?
C42 C43 C50 137.1(8) . . ?
C44 C43 C50 107.7(8) . . ?
C42 C43 Ru2 125.5(7) . . ?
C44 C43 Ru2 72.8(5) . . ?
C50 C43 Ru2 68.2(4) . . ?
C45 C44 N3 122.4(7) . . ?
C45 C44 C43 109.8(7) . . ?
N3 C44 C43 126.7(7) . . ?
C45 C44 Ru2 72.1(5) . . ?
N3 C44 Ru2 132.8(6) . . ?
C43 C44 Ru2 70.8(5) . . ?
N4 C45 C44 123.7(7) . . ?
N4 C45 C46 127.0(8) . . ?
C44 C45 C46 108.3(7) . . ?
N4 C45 Ru2 132.3(6) . . ?
C44 C45 Ru2 72.3(5) . . ?
C46 C45 Ru2 70.1(5) . . ?
C47 C46 C45 113.2(9) . . ?
C47 C46 C50 139.6(9) . . ?
C45 C46 C50 107.2(7) . . ?
C47 C46 Ru2 123.8(6) . . ?
C45 C46 Ru2 72.7(5) . . ?
C50 C46 Ru2 68.5(5) . . ?
C48 C47 C46 120.2(9) . . ?
C47 C48 C49 122.9(9) . . ?
N4 C49 C48 119.4(9) . . ?
N4 C49 C60 116.7(8) . . ?
C48 C49 C60 123.8(8) . . ?
C43 C50 C46 106.8(7) . . ?
C43 C50 Ru2 73.7(5) . . ?
C46 C50 Ru2 73.2(5) . . ?
C56 C51 C52 122.2(9) . . ?
C56 C51 C40 117.4(9) . . ?
C52 C51 C40 120.3(9) . . ?
C51 C52 C53 116.3(10) . . ?
C51 C52 C57 121.8(9) . . ?
C53 C52 C57 121.9(11) . . ?
C54 C53 C52 123.1(11) . . ?
C55 C54 C53 117.6(10) . . ?
C55 C54 C58 122.4(12) . . ?
C53 C54 C58 120.0(13) . . ?
C54 C55 C56 123.5(11) . . ?
C51 C56 C55 117.2(10) . . ?
C51 C56 C59 123.5(9) . . ?
C55 C56 C59 119.3(10) . . ?
C65 C60 C61 120.1(10) . . ?
C65 C60 C49 119.4(9) . . ?
C61 C60 C49 120.5(9) . . ?
C62 C61 C60 118.7(11) . . ?
C62 C61 C66 120.1(12) . . ?
C60 C61 C66 121.2(11) . . ?
C63 C62 C61 123.2(12) . . ?
C64 C63 C62 117.7(12) . . ?
C64 C63 C67 120.4(15) . . ?
C62 C63 C67 121.9(14) . . ?
C63 C64 C65 123.5(12) . . ?
C60 C65 C64 116.8(11) . . ?
C60 C65 C68 121.5(10) . . ?
C64 C65 C68 121.8(11) . . ?
C73 C69 C70 106.5(9) . . ?
C73 C69 C74 127.9(11) . . ?
C70 C69 C74 125.4(11) . . ?
C73 C69 Ru2 72.0(5) . . ?
C70 C69 Ru2 70.8(5) . . ?
C74 C69 Ru2 125.9(7) . . ?
C71 C70 C69 108.6(10) . . ?
C71 C70 C75 127.3(12) . . ?
C69 C70 C75 124.0(11) . . ?
C71 C70 Ru2 71.6(6) . . ?
C69 C70 Ru2 70.0(6) . . ?
C75 C70 Ru2 126.3(7) . . ?
C72 C71 C70 107.0(10) . . ?
C72 C71 C76 127.0(12) . . ?
C70 C71 C76 125.9(12) . . ?
C72 C71 Ru2 71.4(6) . . ?
C70 C71 Ru2 70.0(6) . . ?
C76 C71 Ru2 125.9(8) . . ?
C71 C72 C73 108.1(10) . . ?
C71 C72 C77 123.4(12) . . ?
C73 C72 C77 128.4(11) . . ?
C71 C72 Ru2 71.1(6) . . ?
C73 C72 Ru2 70.1(6) . . ?
C77 C72 Ru2 127.9(7) . . ?
C69 C73 C72 109.7(9) . . ?
C69 C73 C78 126.2(11) . . ?
C72 C73 C78 124.1(11) . . ?
C69 C73 Ru2 70.7(5) . . ?
C72 C73 Ru2 71.5(5) . . ?
C78 C73 Ru2 126.4(7) . . ?

_refine_diff_density_max         0.602
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.077

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 991912'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
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#  to carry out CIF format checking respectively.
#
data_10

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H47 Cl Cu N2 O Ru'
_chemical_formula_weight         783.87

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'
Cu Cu 0.3201 1.2651 '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/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   24.8011(9)
_cell_length_b                   17.2929(7)
_cell_length_c                   17.4643(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.4210(10)
_cell_angle_gamma                90
_cell_volume                     7456.6(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    17101
_cell_measurement_theta_min      1.661
_cell_measurement_theta_max      27.520

_exptl_crystal_description       Prism
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_F_000             3240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.475
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.080
_shelx_estimated_absorpt_T_min   0.628
_shelx_estimated_absorpt_T_max   0.900
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.6744
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Bruker Apex 2'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'Psi scans and Omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72608
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.661
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             17101
_reflns_number_gt                11472
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Apex 2 software package'
_computing_cell_refinement       'Bruker Apex 2 software package'
_computing_data_reduction        'Bruker Apex 2 software package'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-3 v2.02'
_computing_publication_material  'POV-ray v3.62'

_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)+(0.0664P)²+10.6638P] 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         17101
_refine_ls_number_parameters     871
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1478
_refine_ls_wR_factor_gt          0.1281
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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
Cu1 Cu 0.91053(2) 0.35125(3) 0.73295(3) 0.02453(13) Uani 1 1 d . . . . .
Cu2 Cu 0.40389(2) 0.65885(3) 0.24351(3) 0.02682(13) Uani 1 1 d . . . . .
Ru1 Ru 0.91429(2) 0.11815(2) 0.62698(2) 0.02341(9) Uani 1 1 d . . . . .
Ru2 Ru 0.41500(2) 0.89734(2) 0.13638(2) 0.02491(10) Uani 1 1 d . . . . .
Cl1 Cl 0.90631(5) 0.40463(7) 0.83975(6) 0.0340(3) Uani 1 1 d . . . . .
Cl2 Cl 0.39762(5) 0.59488(6) 0.34418(6) 0.0348(3) Uani 1 1 d . . . . .
N1 N 0.90299(13) 0.30813(19) 0.63310(18) 0.0220(7) Uani 1 1 d . . . . .
N2 N 1.00096(13) 0.23093(19) 0.73005(19) 0.0247(7) Uani 1 1 d . . . . .
N3 N 0.39800(13) 0.7069(2) 0.1462(2) 0.0269(8) Uani 1 1 d . . . . .
N4 N 0.49701(14) 0.7808(2) 0.2436(2) 0.0265(8) Uani 1 1 d . . . . .
C1 C 0.86629(16) 0.3350(2) 0.5789(2) 0.0260(9) Uani 1 1 d . . . . .
C2 C 0.85611(17) 0.2983(3) 0.5059(2) 0.0290(10) Uani 1 1 d . . . . .
H2 H 0.8283 0.3181 0.4700 0.035 Uiso 1 1 calc R U . . .
C3 C 0.88502(17) 0.2358(2) 0.4862(2) 0.0274(9) Uani 1 1 d . . . . .
H3 H 0.8771 0.2111 0.4378 0.033 Uiso 1 1 calc R U . . .
C4 C 0.92726(16) 0.2084(2) 0.5397(2) 0.0231(9) Uani 1 1 d . . . . .
C5 C 0.93332(16) 0.2452(2) 0.6145(2) 0.0218(8) Uani 1 1 d . . . . .
C6 C 0.97842(16) 0.2089(2) 0.6589(2) 0.0231(9) Uani 1 1 d . . . . .
C7 C 0.99923(16) 0.1501(2) 0.6112(2) 0.0236(9) Uani 1 1 d . . . . .
C8 C 1.04309(16) 0.1058(2) 0.6456(2) 0.0279(9) Uani 1 1 d . . . . .
H8 H 1.0572 0.0635 0.6192 0.034 Uiso 1 1 calc R U . . .
C9 C 1.06435(17) 0.1256(2) 0.7173(3) 0.0303(10) Uani 1 1 d . . . . .
H9 H 1.0933 0.0960 0.7418 0.036 Uiso 1 1 calc R U . . .
C10 C 1.04381(17) 0.1910(2) 0.7570(2) 0.0269(9) Uani 1 1 d . . . . .
C11 C 0.96712(16) 0.1479(2) 0.5384(2) 0.0264(9) Uani 1 1 d . . . . .
H11 H 0.9713 0.1131 0.4973 0.032 Uiso 1 1 calc R U . . .
C12 C 0.83728(18) 0.4079(3) 0.5953(2) 0.0290(10) Uani 1 1 d . . . . .
C13 C 0.86198(19) 0.4795(3) 0.5820(3) 0.0362(11) Uani 1 1 d . . . . .
C14 C 0.8335(2) 0.5469(3) 0.5919(3) 0.0417(12) Uani 1 1 d . . . . .
H14 H 0.8498 0.5953 0.5824 0.050 Uiso 1 1 calc R U . . .
C15 C 0.7815(2) 0.5454(3) 0.6155(3) 0.0410(12) Uani 1 1 d . . . . .
C16 C 0.75859(19) 0.4759(3) 0.6316(3) 0.0393(12) Uani 1 1 d . . . . .
H16 H 0.7241 0.4753 0.6510 0.047 Uiso 1 1 calc R U . . .
C17 C 0.78509(18) 0.4055(3) 0.6200(3) 0.0331(10) Uani 1 1 d . . . . .
C18 C 0.9185(2) 0.4832(3) 0.5562(4) 0.0591(16) Uani 1 1 d . . . . .
H18A H 0.9273 0.5369 0.5446 0.089 Uiso 1 1 calc R U . . .
H18B H 0.9201 0.4515 0.5100 0.089 Uiso 1 1 calc R U . . .
H18C H 0.9446 0.4637 0.5973 0.089 Uiso 1 1 calc R U . . .
C19 C 0.7498(2) 0.6204(3) 0.6215(3) 0.0549(15) Uani 1 1 d . . . . .
H19A H 0.7440 0.6447 0.5707 0.082 Uiso 1 1 calc R U . . .
H19B H 0.7702 0.6556 0.6573 0.082 Uiso 1 1 calc R U . . .
H19C H 0.7146 0.6089 0.6404 0.082 Uiso 1 1 calc R U . . .
C20 C 0.7584(2) 0.3301(3) 0.6356(3) 0.0446(13) Uani 1 1 d . . . . .
H20A H 0.7512 0.3013 0.5873 0.067 Uiso 1 1 calc R U . . .
H20B H 0.7242 0.3400 0.6577 0.067 Uiso 1 1 calc R U . . .
H20C H 0.7823 0.2997 0.6719 0.067 Uiso 1 1 calc R U . . .
C21 C 1.07371(17) 0.2160(2) 0.8314(2) 0.0280(9) Uani 1 1 d . . . . .
C22 C 1.12586(19) 0.2472(3) 0.8307(3) 0.0358(11) Uani 1 1 d . . . . .
C23 C 1.1540(2) 0.2698(3) 0.8993(3) 0.0446(13) Uani 1 1 d . . . . .
H23 H 1.1893 0.2911 0.8986 0.053 Uiso 1 1 calc R U . . .
C24 C 1.1324(2) 0.2623(3) 0.9680(3) 0.0465(14) Uani 1 1 d . . . . .
C25 C 1.0806(2) 0.2325(3) 0.9692(3) 0.0461(14) Uani 1 1 d . . . . .
H25 H 1.0654 0.2274 1.0169 0.055 Uiso 1 1 calc R U . . .
C26 C 1.0504(2) 0.2097(3) 0.9013(3) 0.0388(12) Uani 1 1 d . . . . .
C27 C 1.1513(2) 0.2586(3) 0.7569(3) 0.0520(14) Uani 1 1 d . . . . .
H27A H 1.1274 0.2904 0.7217 0.078 Uiso 1 1 calc R U . . .
H27B H 1.1568 0.2083 0.7331 0.078 Uiso 1 1 calc R U . . .
H27C H 1.1863 0.2847 0.7675 0.078 Uiso 1 1 calc R U . . .
C28 C 1.1628(3) 0.2866(4) 1.0441(3) 0.076(2) Uani 1 1 d . . . . .
H28A H 1.2013 0.2739 1.0437 0.114 Uiso 1 1 calc R U . . .
H28B H 1.1479 0.2592 1.0865 0.114 Uiso 1 1 calc R U . . .
H28C H 1.1588 0.3425 1.0511 0.114 Uiso 1 1 calc R U . . .
C29 C 0.9936(2) 0.1794(3) 0.9033(3) 0.0547(15) Uani 1 1 d . . . . .
H29A H 0.9677 0.2172 0.8795 0.082 Uiso 1 1 calc R U . . .
H29B H 0.9862 0.1708 0.9568 0.082 Uiso 1 1 calc R U . . .
H29C H 0.9898 0.1305 0.8750 0.082 Uiso 1 1 calc R U . . .
C30 C 0.85933(18) 0.0267(3) 0.5900(3) 0.0342(11) Uani 1 1 d . . . . .
C31 C 0.83176(18) 0.0813(3) 0.6319(3) 0.0389(12) Uani 1 1 d . . . . .
C32 C 0.8584(2) 0.0846(3) 0.7086(3) 0.0438(13) Uani 1 1 d . . . . .
C33 C 0.9023(2) 0.0303(3) 0.7115(3) 0.0446(13) Uani 1 1 d . . . . .
C34 C 0.90292(18) -0.0042(3) 0.6378(3) 0.0358(11) Uani 1 1 d . . . . .
C35 C 0.8427(3) 0.0037(4) 0.5079(3) 0.0664(19) Uani 1 1 d . . . . .
H35A H 0.8141 -0.0355 0.5069 0.100 Uiso 1 1 calc R U . . .
H35B H 0.8740 -0.0175 0.4849 0.100 Uiso 1 1 calc R U . . .
H35C H 0.8291 0.0492 0.4787 0.100 Uiso 1 1 calc R U . . .
C36 C 0.7823(2) 0.1255(4) 0.5995(4) 0.070(2) Uani 1 1 d . . . . .
H36A H 0.7894 0.1489 0.5503 0.105 Uiso 1 1 calc R U . . .
H36B H 0.7741 0.1662 0.6356 0.105 Uiso 1 1 calc R U . . .
H36C H 0.7515 0.0901 0.5914 0.105 Uiso 1 1 calc R U . . .
C37 C 0.8419(3) 0.1321(4) 0.7741(4) 0.088(3) Uani 1 1 d . . . . .
H37A H 0.8735 0.1413 0.8111 0.132 Uiso 1 1 calc R U . . .
H37B H 0.8141 0.1044 0.7996 0.132 Uiso 1 1 calc R U . . .
H37C H 0.8272 0.1817 0.7546 0.132 Uiso 1 1 calc R U . . .
C38 C 0.9394(3) 0.0102(4) 0.7809(4) 0.096(3) Uani 1 1 d . . . . .
H38A H 0.9367 -0.0453 0.7914 0.143 Uiso 1 1 calc R U . . .
H38B H 0.9291 0.0397 0.8252 0.143 Uiso 1 1 calc R U . . .
H38C H 0.9767 0.0229 0.7717 0.143 Uiso 1 1 calc R U . . .
C39 C 0.9419(2) -0.0651(3) 0.6170(5) 0.074(2) Uani 1 1 d . . . . .
H39A H 0.9288 -0.1160 0.6315 0.111 Uiso 1 1 calc R U . . .
H39B H 0.9775 -0.0554 0.6446 0.111 Uiso 1 1 calc R U . . .
H39C H 0.9448 -0.0638 0.5615 0.111 Uiso 1 1 calc R U . . .
C40 C 0.36070(17) 0.6824(2) 0.0926(2) 0.0276(9) Uani 1 1 d . . . . .
C41 C 0.35150(18) 0.7181(3) 0.0186(3) 0.0320(10) Uani 1 1 d . . . . .
H41 H 0.3228 0.7001 -0.0168 0.038 Uiso 1 1 calc R U . . .
C42 C 0.38296(17) 0.7772(3) -0.0017(2) 0.0308(10) Uani 1 1 d . . . . .
H42 H 0.3765 0.8009 -0.0508 0.037 Uiso 1 1 calc R U . . .
C43 C 0.42575(16) 0.8031(2) 0.0519(2) 0.0255(9) Uani 1 1 d . . . . .
C44 C 0.43002(16) 0.7685(2) 0.1272(2) 0.0230(9) Uani 1 1 d . . . . .
C45 C 0.47592(16) 0.8015(2) 0.1715(2) 0.0242(9) Uani 1 1 d . . . . .
C46 C 0.49903(16) 0.8584(2) 0.1231(2) 0.0253(9) Uani 1 1 d . . . . .
C47 C 0.54362(16) 0.9013(2) 0.1584(3) 0.0277(9) Uani 1 1 d . . . . .
H47 H 0.5591 0.9425 0.1319 0.033 Uiso 1 1 calc R U . . .
C48 C 0.56358(17) 0.8816(2) 0.2312(2) 0.0287(9) Uani 1 1 d . . . . .
H48 H 0.5935 0.9094 0.2555 0.034 Uiso 1 1 calc R U . . .
C49 C 0.54036(17) 0.8194(2) 0.2721(2) 0.0285(9) Uani 1 1 d . . . . .
C50 C 0.46751(16) 0.8611(2) 0.0501(2) 0.0275(9) Uani 1 1 d . . . . .
H50 H 0.4730 0.8947 0.0085 0.033 Uiso 1 1 calc R U . . .
C51 C 0.32788(19) 0.6130(3) 0.1122(2) 0.0334(11) Uani 1 1 d . . . . .
C56 C 0.27674(19) 0.6243(3) 0.1387(3) 0.0405(12) Uani 1 1 d . . . . .
C55 C 0.2486(2) 0.5595(4) 0.1584(3) 0.0537(15) Uani 1 1 d . . . . .
H55 H 0.2144 0.5664 0.1777 0.064 Uiso 1 1 calc R U . . .
C54 C 0.2675(2) 0.4865(3) 0.1515(3) 0.0509(15) Uani 1 1 d . . . . .
C53 C 0.3172(3) 0.4764(3) 0.1235(3) 0.0563(16) Uani 1 1 d . . . . .
H53 H 0.3304 0.4254 0.1175 0.068 Uiso 1 1 calc R U . . .
C52 C 0.3489(2) 0.5392(3) 0.1038(3) 0.0445(13) Uani 1 1 d . . . . .
C59 C 0.2532(2) 0.7022(3) 0.1466(4) 0.0572(16) Uani 1 1 d . . . . .
H59A H 0.2170 0.6974 0.1643 0.086 Uiso 1 1 calc R U . . .
H59B H 0.2506 0.7286 0.0967 0.086 Uiso 1 1 calc R U . . .
H59C H 0.2764 0.7323 0.1842 0.086 Uiso 1 1 calc R U . . .
C58 C 0.2346(3) 0.4158(4) 0.1734(4) 0.093(3) Uani 1 1 d . . . . .
H58A H 0.2432 0.4042 0.2281 0.139 Uiso 1 1 calc R U . . .
H58B H 0.2437 0.3712 0.1426 0.139 Uiso 1 1 calc R U . . .
H58C H 0.1958 0.4270 0.1636 0.139 Uiso 1 1 calc R U . . .
C57 C 0.4040(3) 0.5271(3) 0.0749(4) 0.0723(19) Uani 1 1 d . . . . .
H57A H 0.4056 0.5550 0.0263 0.108 Uiso 1 1 calc R U . . .
H57B H 0.4098 0.4718 0.0666 0.108 Uiso 1 1 calc R U . . .
H57C H 0.4322 0.5467 0.1130 0.108 Uiso 1 1 calc R U . . .
C60 C 0.56438(18) 0.7982(2) 0.3513(2) 0.0294(10) Uani 1 1 d . . . . .
C61 C 0.5335(2) 0.8056(3) 0.4136(3) 0.0396(12) Uani 1 1 d . . . . .
C62 C 0.5576(2) 0.7878(3) 0.4866(3) 0.0447(13) Uani 1 1 d . . . . .
H62 H 0.5367 0.7930 0.5293 0.054 Uiso 1 1 calc R U . . .
C63 C 0.6099(2) 0.7630(3) 0.4996(3) 0.0453(13) Uani 1 1 d . . . . .
C64 C 0.6393(2) 0.7544(3) 0.4386(3) 0.0456(13) Uani 1 1 d . . . . .
H64 H 0.6754 0.7358 0.4470 0.055 Uiso 1 1 calc R U . . .
C65 C 0.6179(2) 0.7722(3) 0.3634(3) 0.0402(12) Uani 1 1 d . . . . .
C66 C 0.4758(2) 0.8291(4) 0.4037(4) 0.0688(19) Uani 1 1 d . . . . .
H66A H 0.4712 0.8713 0.3663 0.103 Uiso 1 1 calc R U . . .
H66B H 0.4646 0.8466 0.4532 0.103 Uiso 1 1 calc R U . . .
H66C H 0.4535 0.7849 0.3852 0.103 Uiso 1 1 calc R U . . .
C67 C 0.6350(3) 0.7431(4) 0.5806(3) 0.0708(19) Uani 1 1 d . . . . .
H67A H 0.6161 0.7715 0.6186 0.106 Uiso 1 1 calc R U . . .
H67B H 0.6734 0.7577 0.5857 0.106 Uiso 1 1 calc R U . . .
H67C H 0.6317 0.6874 0.5894 0.106 Uiso 1 1 calc R U . . .
C68 C 0.6505(2) 0.7568(4) 0.2959(3) 0.0663(18) Uani 1 1 d . . . . .
H68A H 0.6309 0.7201 0.2606 0.099 Uiso 1 1 calc R U . . .
H68B H 0.6858 0.7349 0.3146 0.099 Uiso 1 1 calc R U . . .
H68C H 0.6559 0.8053 0.2687 0.099 Uiso 1 1 calc R U . . .
C72 C 0.36643(19) 0.9947(3) 0.0948(3) 0.0349(11) Uani 1 1 d . . . . .
C71 C 0.40877(19) 1.0216(3) 0.1484(3) 0.0404(12) Uani 1 1 d . . . . .
C70 C 0.4020(2) 0.9862(3) 0.2211(3) 0.0399(12) Uani 1 1 d . . . . .
C69 C 0.35596(19) 0.9358(3) 0.2121(3) 0.0406(12) Uani 1 1 d . . . . .
C73 C 0.33359(18) 0.9420(3) 0.1332(3) 0.0395(12) Uani 1 1 d . . . . .
C77 C 0.3558(3) 1.0217(4) 0.0135(3) 0.0664(19) Uani 1 1 d . . . . .
H77A H 0.3338 1.0688 0.0120 0.100 Uiso 1 1 calc R U . . .
H77B H 0.3364 0.9813 -0.0173 0.100 Uiso 1 1 calc R U . . .
H77C H 0.3903 1.0326 -0.0074 0.100 Uiso 1 1 calc R U . . .
C76 C 0.4506(2) 1.0800(3) 0.1341(5) 0.075(2) Uani 1 1 d . . . . .
H76A H 0.4518 1.0865 0.0786 0.113 Uiso 1 1 calc R U . . .
H76B H 0.4860 1.0624 0.1572 0.113 Uiso 1 1 calc R U . . .
H76C H 0.4415 1.1294 0.1571 0.113 Uiso 1 1 calc R U . . .
C75 C 0.4367(3) 1.0049(4) 0.2939(4) 0.077(2) Uani 1 1 d . . . . .
H75A H 0.4339 1.0602 0.3051 0.116 Uiso 1 1 calc R U . . .
H75B H 0.4745 0.9920 0.2876 0.116 Uiso 1 1 calc R U . . .
H75C H 0.4244 0.9748 0.3365 0.116 Uiso 1 1 calc R U . . .
C74 C 0.3335(3) 0.8885(4) 0.2735(4) 0.0670(19) Uani 1 1 d . . . . .
H74A H 0.3622 0.8778 0.3146 0.100 Uiso 1 1 calc R U . . .
H74B H 0.3194 0.8396 0.2514 0.100 Uiso 1 1 calc R U . . .
H74C H 0.3041 0.9171 0.2946 0.100 Uiso 1 1 calc R U . . .
C78 C 0.2839(2) 0.9027(4) 0.0964(4) 0.0630(17) Uani 1 1 d . . . . .
H78A H 0.2565 0.9416 0.0800 0.095 Uiso 1 1 calc R U . . .
H78B H 0.2695 0.8676 0.1336 0.095 Uiso 1 1 calc R U . . .
H78C H 0.2932 0.8731 0.0517 0.095 Uiso 1 1 calc R U . . .
C79 C 0.1940(4) 0.4194(5) 0.6093(5) 0.124(4) Uani 1 1 d . . . . .
H79A H 0.1579 0.4018 0.6201 0.186 Uiso 1 1 calc R U . . .
H79B H 0.2031 0.3971 0.5606 0.186 Uiso 1 1 calc R U . . .
H79C H 0.1942 0.4760 0.6056 0.186 Uiso 1 1 calc R U . . .
C80 C 0.2357(4) 0.4324(4) 0.7378(5) 0.096(3) Uani 1 1 d . . . . .
H80A H 0.1992 0.4305 0.7563 0.115 Uiso 1 1 calc R U . . .
H80B H 0.2439 0.4874 0.7281 0.115 Uiso 1 1 calc R U . . .
C81 C 0.2754(3) 0.4041(4) 0.8006(5) 0.082(3) Uani 1 1 d . . . . .
H81A H 0.2684 0.3490 0.8114 0.098 Uiso 1 1 calc R U . . .
H81B H 0.3126 0.4088 0.7853 0.098 Uiso 1 1 calc R U . . .
C82 C 0.3019(4) 0.4283(6) 0.9233(6) 0.123(4) Uani 1 1 d . . . . .
H82A H 0.2939 0.3759 0.9402 0.185 Uiso 1 1 calc R U . . .
H82B H 0.2956 0.4652 0.9641 0.185 Uiso 1 1 calc R U . . .
H82C H 0.3398 0.4312 0.9122 0.185 Uiso 1 1 calc R U . . .
O1 O 0.2338(3) 0.3949(4) 0.6711(4) 0.118(2) Uani 1 1 d . . . . .
O2 O 0.2703(4) 0.4452(5) 0.8611(6) 0.176(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.890(3) . ?
Cu1 Cl1 2.0926(11) . ?
Cu2 N3 1.885(3) . ?
Cu2 Cl2 2.0954(11) . ?
Ru1 C34 2.144(5) . ?
Ru1 C30 2.147(4) . ?
Ru1 C31 2.153(4) . ?
Ru1 C33 2.158(5) . ?
Ru1 C32 2.160(4) . ?
Ru1 C11 2.181(4) . ?
Ru1 C7 2.220(4) . ?
Ru1 C4 2.226(4) . ?
Ru1 C5 2.262(4) . ?
Ru1 C6 2.266(4) . ?
Ru2 C72 2.155(4) . ?
Ru2 C73 2.157(4) . ?
Ru2 C71 2.166(5) . ?
Ru2 C69 2.168(4) . ?
Ru2 C50 2.174(4) . ?
Ru2 C70 2.178(5) . ?
Ru2 C46 2.223(4) . ?
Ru2 C43 2.231(4) . ?
Ru2 C44 2.267(4) . ?
Ru2 C45 2.287(4) . ?
N1 C1 1.333(5) . ?
N1 C5 1.379(5) . ?
N2 C10 1.317(5) . ?
N2 C6 1.367(5) . ?
N3 C40 1.322(5) . ?
N3 C44 1.387(5) . ?
N4 C49 1.322(5) . ?
N4 C45 1.365(5) . ?
C1 C2 1.425(6) . ?
C1 C12 1.492(6) . ?
C2 C3 1.360(6) . ?
C3 C4 1.418(6) . ?
C4 C11 1.442(6) . ?
C4 C5 1.448(5) . ?
C5 C6 1.443(6) . ?
C6 C7 1.442(5) . ?
C7 C8 1.417(6) . ?
C7 C11 1.435(6) . ?
C8 C9 1.355(6) . ?
C9 C10 1.443(6) . ?
C10 C21 1.498(6) . ?
C12 C17 1.403(6) . ?
C12 C13 1.410(6) . ?
C13 C14 1.383(7) . ?
C13 C18 1.513(7) . ?
C14 C15 1.391(7) . ?
C15 C16 1.370(7) . ?
C15 C19 1.526(7) . ?
C16 C17 1.408(6) . ?
C17 C20 1.498(7) . ?
C21 C26 1.403(6) . ?
C21 C22 1.403(6) . ?
C22 C23 1.385(6) . ?
C22 C27 1.502(7) . ?
C23 C24 1.366(7) . ?
C24 C25 1.386(8) . ?
C24 C28 1.525(7) . ?
C25 C26 1.398(7) . ?
C26 C29 1.508(7) . ?
C30 C34 1.407(7) . ?
C30 C31 1.411(7) . ?
C30 C35 1.507(7) . ?
C31 C32 1.436(7) . ?
C31 C36 1.509(7) . ?
C32 C33 1.436(7) . ?
C32 C37 1.498(7) . ?
C33 C34 1.420(7) . ?
C33 C38 1.492(7) . ?
C34 C39 1.497(7) . ?
C40 C41 1.431(6) . ?
C40 C51 1.508(6) . ?
C41 C42 1.354(6) . ?
C42 C43 1.419(6) . ?
C43 C44 1.440(5) . ?
C43 C50 1.444(6) . ?
C44 C45 1.433(6) . ?
C45 C46 1.450(5) . ?
C46 C47 1.423(6) . ?
C46 C50 1.432(6) . ?
C47 C48 1.364(6) . ?
C48 C49 1.440(6) . ?
C49 C60 1.500(6) . ?
C51 C52 1.391(7) . ?
C51 C56 1.404(7) . ?
C56 C55 1.380(7) . ?
C56 C59 1.481(8) . ?
C55 C54 1.355(8) . ?
C54 C53 1.381(8) . ?
C54 C58 1.539(7) . ?
C53 C52 1.402(7) . ?
C52 C57 1.515(8) . ?
C60 C61 1.394(6) . ?
C60 C65 1.399(6) . ?
C61 C62 1.391(7) . ?
C61 C66 1.481(7) . ?
C62 C63 1.365(7) . ?
C63 C64 1.355(7) . ?
C63 C67 1.531(7) . ?
C64 C65 1.405(7) . ?
C65 C68 1.515(7) . ?
C72 C71 1.418(7) . ?
C72 C73 1.430(7) . ?
C72 C77 1.493(7) . ?
C71 C70 1.434(7) . ?
C71 C76 1.485(7) . ?
C70 C69 1.433(7) . ?
C70 C75 1.502(7) . ?
C69 C73 1.440(7) . ?
C69 C74 1.498(7) . ?
C73 C78 1.498(7) . ?
C79 O1 1.454(9) . ?
C80 O1 1.331(9) . ?
C80 C81 1.485(11) . ?
C81 O2 1.289(10) . ?
C82 O2 1.310(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 Cl1 171.03(11) . . ?
N3 Cu2 Cl2 169.62(11) . . ?
C34 Ru1 C30 38.27(18) . . ?
C34 Ru1 C31 64.61(18) . . ?
C30 Ru1 C31 38.30(18) . . ?
C34 Ru1 C33 38.54(19) . . ?
C30 Ru1 C33 64.07(18) . . ?
C31 Ru1 C33 64.6(2) . . ?
C34 Ru1 C32 65.10(19) . . ?
C30 Ru1 C32 64.62(18) . . ?
C31 Ru1 C32 38.90(19) . . ?
C33 Ru1 C32 38.8(2) . . ?
C34 Ru1 C11 112.80(17) . . ?
C30 Ru1 C11 111.54(16) . . ?
C31 Ru1 C11 137.34(18) . . ?
C33 Ru1 C11 141.40(19) . . ?
C32 Ru1 C11 176.00(18) . . ?
C34 Ru1 C7 112.98(16) . . ?
C30 Ru1 C7 136.78(16) . . ?
C31 Ru1 C7 174.48(17) . . ?
C33 Ru1 C7 116.98(18) . . ?
C32 Ru1 C7 145.59(19) . . ?
C11 Ru1 C7 38.04(15) . . ?
C34 Ru1 C4 141.30(17) . . ?
C30 Ru1 C4 116.05(16) . . ?
C31 Ru1 C4 115.75(17) . . ?
C33 Ru1 C4 179.57(19) . . ?
C32 Ru1 C4 141.59(18) . . ?
C11 Ru1 C4 38.17(14) . . ?
C7 Ru1 C4 62.62(15) . . ?
C34 Ru1 C5 175.42(16) . . ?
C30 Ru1 C5 144.96(17) . . ?
C31 Ru1 C5 119.94(16) . . ?
C33 Ru1 C5 142.48(17) . . ?
C32 Ru1 C5 118.53(17) . . ?
C11 Ru1 C5 63.76(14) . . ?
C7 Ru1 C5 62.43(14) . . ?
C4 Ru1 C5 37.63(14) . . ?
C34 Ru1 C6 139.14(16) . . ?
C30 Ru1 C6 174.24(16) . . ?
C31 Ru1 C6 147.42(17) . . ?
C33 Ru1 C6 117.24(17) . . ?
C32 Ru1 C6 120.21(17) . . ?
C11 Ru1 C6 63.69(14) . . ?
C7 Ru1 C6 37.47(14) . . ?
C4 Ru1 C6 62.59(14) . . ?
C5 Ru1 C6 37.17(14) . . ?
C72 Ru2 C73 38.74(18) . . ?
C72 Ru2 C71 38.32(19) . . ?
C73 Ru2 C71 64.69(19) . . ?
C72 Ru2 C69 65.02(18) . . ?
C73 Ru2 C69 38.90(19) . . ?
C71 Ru2 C69 65.03(19) . . ?
C72 Ru2 C50 110.11(16) . . ?
C73 Ru2 C50 134.86(18) . . ?
C71 Ru2 C50 113.95(17) . . ?
C69 Ru2 C50 173.76(18) . . ?
C72 Ru2 C70 64.17(18) . . ?
C73 Ru2 C70 64.36(19) . . ?
C71 Ru2 C70 38.53(19) . . ?
C69 Ru2 C70 38.51(19) . . ?
C50 Ru2 C70 144.14(18) . . ?
C72 Ru2 C46 134.52(16) . . ?
C73 Ru2 C46 171.89(17) . . ?
C71 Ru2 C46 112.77(17) . . ?
C69 Ru2 C46 148.25(18) . . ?
C50 Ru2 C46 37.98(15) . . ?
C70 Ru2 C46 119.00(18) . . ?
C72 Ru2 C43 116.44(16) . . ?
C73 Ru2 C43 114.46(17) . . ?
C71 Ru2 C43 143.40(17) . . ?
C69 Ru2 C43 139.23(18) . . ?
C50 Ru2 C43 38.25(15) . . ?
C70 Ru2 C43 177.54(18) . . ?
C46 Ru2 C43 62.48(15) . . ?
C72 Ru2 C44 146.49(17) . . ?
C73 Ru2 C44 120.62(17) . . ?
C71 Ru2 C44 174.58(17) . . ?
C69 Ru2 C44 118.02(17) . . ?
C50 Ru2 C44 63.56(15) . . ?
C70 Ru2 C44 141.00(17) . . ?
C46 Ru2 C44 62.14(15) . . ?
C43 Ru2 C44 37.32(14) . . ?
C72 Ru2 C45 171.99(16) . . ?
C73 Ru2 C45 149.22(17) . . ?
C71 Ru2 C45 138.10(17) . . ?
C69 Ru2 C45 121.73(17) . . ?
C50 Ru2 C45 63.47(15) . . ?
C70 Ru2 C45 117.73(17) . . ?
C46 Ru2 C45 37.47(14) . . ?
C43 Ru2 C45 62.03(14) . . ?
C44 Ru2 C45 36.68(14) . . ?
C1 N1 C5 117.3(3) . . ?
C1 N1 Cu1 121.2(3) . . ?
C5 N1 Cu1 121.3(3) . . ?
C10 N2 C6 115.2(3) . . ?
C40 N3 C44 117.0(3) . . ?
C40 N3 Cu2 119.1(3) . . ?
C44 N3 Cu2 123.8(3) . . ?
C49 N4 C45 116.2(4) . . ?
N1 C1 C2 122.1(4) . . ?
N1 C1 C12 117.9(4) . . ?
C2 C1 C12 120.0(4) . . ?
C3 C2 C1 121.9(4) . . ?
C2 C3 C4 118.2(4) . . ?
C3 C4 C11 134.2(4) . . ?
C3 C4 C5 117.1(4) . . ?
C11 C4 C5 108.7(4) . . ?
C3 C4 Ru1 122.7(3) . . ?
C11 C4 Ru1 69.2(2) . . ?
C5 C4 Ru1 72.5(2) . . ?
N1 C5 C6 128.9(4) . . ?
N1 C5 C4 123.1(4) . . ?
C6 C5 C4 107.7(3) . . ?
N1 C5 Ru1 128.3(3) . . ?
C6 C5 Ru1 71.6(2) . . ?
C4 C5 Ru1 69.9(2) . . ?
N2 C6 C7 125.8(4) . . ?
N2 C6 C5 126.7(4) . . ?
C7 C6 C5 107.3(3) . . ?
N2 C6 Ru1 129.3(3) . . ?
C7 C6 Ru1 69.5(2) . . ?
C5 C6 Ru1 71.2(2) . . ?
C8 C7 C11 134.5(4) . . ?
C8 C7 C6 115.9(4) . . ?
C11 C7 C6 109.4(4) . . ?
C8 C7 Ru1 120.8(3) . . ?
C11 C7 Ru1 69.5(2) . . ?
C6 C7 Ru1 73.0(2) . . ?
C9 C8 C7 118.2(4) . . ?
C8 C9 C10 121.1(4) . . ?
N2 C10 C9 123.3(4) . . ?
N2 C10 C21 118.4(4) . . ?
C9 C10 C21 118.3(4) . . ?
C7 C11 C4 106.9(3) . . ?
C7 C11 Ru1 72.5(2) . . ?
C4 C11 Ru1 72.6(2) . . ?
C17 C12 C13 120.3(4) . . ?
C17 C12 C1 120.6(4) . . ?
C13 C12 C1 119.0(4) . . ?
C14 C13 C12 119.0(4) . . ?
C14 C13 C18 119.9(4) . . ?
C12 C13 C18 121.0(4) . . ?
C13 C14 C15 121.3(5) . . ?
C16 C15 C14 119.5(5) . . ?
C16 C15 C19 120.2(5) . . ?
C14 C15 C19 120.3(5) . . ?
C15 C16 C17 121.4(5) . . ?
C12 C17 C16 118.4(4) . . ?
C12 C17 C20 121.2(4) . . ?
C16 C17 C20 120.4(4) . . ?
C26 C21 C22 119.6(4) . . ?
C26 C21 C10 121.4(4) . . ?
C22 C21 C10 119.0(4) . . ?
C23 C22 C21 119.4(5) . . ?
C23 C22 C27 119.2(5) . . ?
C21 C22 C27 121.4(4) . . ?
C24 C23 C22 121.7(5) . . ?
C23 C24 C25 119.4(5) . . ?
C23 C24 C28 122.4(6) . . ?
C25 C24 C28 118.2(5) . . ?
C24 C25 C26 120.9(5) . . ?
C25 C26 C21 119.0(5) . . ?
C25 C26 C29 120.3(5) . . ?
C21 C26 C29 120.7(4) . . ?
C34 C30 C31 109.2(4) . . ?
C34 C30 C35 126.2(5) . . ?
C31 C30 C35 124.6(5) . . ?
C34 C30 Ru1 70.8(3) . . ?
C31 C30 Ru1 71.1(3) . . ?
C35 C30 Ru1 126.1(3) . . ?
C30 C31 C32 107.9(4) . . ?
C30 C31 C36 124.1(5) . . ?
C32 C31 C36 128.0(5) . . ?
C30 C31 Ru1 70.6(2) . . ?
C32 C31 Ru1 70.8(3) . . ?
C36 C31 Ru1 125.2(3) . . ?
C33 C32 C31 106.7(4) . . ?
C33 C32 C37 126.4(6) . . ?
C31 C32 C37 126.8(6) . . ?
C33 C32 Ru1 70.5(3) . . ?
C31 C32 Ru1 70.3(2) . . ?
C37 C32 Ru1 126.6(4) . . ?
C34 C33 C32 108.4(4) . . ?
C34 C33 C38 125.5(6) . . ?
C32 C33 C38 126.1(6) . . ?
C34 C33 Ru1 70.2(3) . . ?
C32 C33 Ru1 70.6(3) . . ?
C38 C33 Ru1 127.3(4) . . ?
C30 C34 C33 107.8(4) . . ?
C30 C34 C39 126.9(5) . . ?
C33 C34 C39 125.2(5) . . ?
C30 C34 Ru1 71.0(3) . . ?
C33 C34 Ru1 71.3(3) . . ?
C39 C34 Ru1 125.5(3) . . ?
N3 C40 C41 122.8(4) . . ?
N3 C40 C51 116.9(4) . . ?
C41 C40 C51 120.3(4) . . ?
C42 C41 C40 121.1(4) . . ?
C41 C42 C43 118.6(4) . . ?
C42 C43 C44 117.2(4) . . ?
C42 C43 C50 134.3(4) . . ?
C44 C43 C50 108.5(4) . . ?
C42 C43 Ru2 122.5(3) . . ?
C44 C43 Ru2 72.7(2) . . ?
C50 C43 Ru2 68.7(2) . . ?
N3 C44 C45 128.3(4) . . ?
N3 C44 C43 122.9(4) . . ?
C45 C44 C43 108.3(3) . . ?
N3 C44 Ru2 129.5(3) . . ?
C45 C44 Ru2 72.4(2) . . ?
C43 C44 Ru2 70.0(2) . . ?
N4 C45 C44 127.6(4) . . ?
N4 C45 C46 125.3(4) . . ?
C44 C45 C46 107.0(4) . . ?
N4 C45 Ru2 128.6(3) . . ?
C44 C45 Ru2 70.9(2) . . ?
C46 C45 Ru2 68.9(2) . . ?
C47 C46 C50 134.8(4) . . ?
C47 C46 C45 115.8(4) . . ?
C50 C46 C45 109.2(4) . . ?
C47 C46 Ru2 119.6(3) . . ?
C50 C46 Ru2 69.2(2) . . ?
C45 C46 Ru2 73.7(2) . . ?
C48 C47 C46 118.2(4) . . ?
C47 C48 C49 121.5(4) . . ?
N4 C49 C48 122.6(4) . . ?
N4 C49 C60 117.5(4) . . ?
C48 C49 C60 119.8(4) . . ?
C46 C50 C43 106.9(3) . . ?
C46 C50 Ru2 72.9(2) . . ?
C43 C50 Ru2 73.0(2) . . ?
C52 C51 C56 121.4(4) . . ?
C52 C51 C40 119.4(4) . . ?
C56 C51 C40 119.2(4) . . ?
C55 C56 C51 117.6(5) . . ?
C55 C56 C59 120.1(5) . . ?
C51 C56 C59 122.3(4) . . ?
C54 C55 C56 123.1(6) . . ?
C55 C54 C53 118.5(5) . . ?
C55 C54 C58 121.5(6) . . ?
C53 C54 C58 120.0(6) . . ?
C54 C53 C52 121.9(6) . . ?
C51 C52 C53 117.4(5) . . ?
C51 C52 C57 121.4(5) . . ?
C53 C52 C57 121.2(5) . . ?
C61 C60 C65 119.7(4) . . ?
C61 C60 C49 119.9(4) . . ?
C65 C60 C49 120.4(4) . . ?
C62 C61 C60 118.4(5) . . ?
C62 C61 C66 119.6(5) . . ?
C60 C61 C66 122.0(5) . . ?
C63 C62 C61 122.7(5) . . ?
C64 C63 C62 118.6(5) . . ?
C64 C63 C67 119.9(6) . . ?
C62 C63 C67 121.5(5) . . ?
C63 C64 C65 121.8(5) . . ?
C60 C65 C64 118.7(5) . . ?
C60 C65 C68 120.6(4) . . ?
C64 C65 C68 120.5(5) . . ?
C71 C72 C73 108.6(4) . . ?
C71 C72 C77 125.3(5) . . ?
C73 C72 C77 126.0(5) . . ?
C71 C72 Ru2 71.2(3) . . ?
C73 C72 Ru2 70.7(3) . . ?
C77 C72 Ru2 127.4(3) . . ?
C72 C71 C70 107.7(4) . . ?
C72 C71 C76 126.7(5) . . ?
C70 C71 C76 125.5(5) . . ?
C72 C71 Ru2 70.4(3) . . ?
C70 C71 Ru2 71.2(3) . . ?
C76 C71 Ru2 126.9(4) . . ?
C69 C70 C71 108.7(4) . . ?
C69 C70 C75 127.7(5) . . ?
C71 C70 C75 123.5(5) . . ?
C69 C70 Ru2 70.4(3) . . ?
C71 C70 Ru2 70.3(3) . . ?
C75 C70 Ru2 128.1(4) . . ?
C70 C69 C73 106.9(4) . . ?
C70 C69 C74 126.9(5) . . ?
C73 C69 C74 126.1(5) . . ?
C70 C69 Ru2 71.1(3) . . ?
C73 C69 Ru2 70.1(2) . . ?
C74 C69 Ru2 126.0(4) . . ?
C72 C73 C69 108.1(4) . . ?
C72 C73 C78 124.8(5) . . ?
C69 C73 C78 127.1(5) . . ?
C72 C73 Ru2 70.6(2) . . ?
C69 C73 Ru2 71.0(3) . . ?
C78 C73 Ru2 125.4(4) . . ?
O1 C80 C81 116.9(7) . . ?
O2 C81 C80 108.4(9) . . ?
C80 O1 C79 118.3(8) . . ?
C81 O2 C82 117.4(11) . . ?

_refine_diff_density_max         1.289
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.110

_shelxl_version_number           2013-4



_vrf_PLAT220_8                   
;
RESPONSE: The methyl carbons of the Cp* have a large range of thermal motions,
while the metal-bound carbons have a smaller range of thermal motions. 
Consequently, it is reasonable to have a large Ueq(max)/Ueq(min) ratio for
carbons.
;

_vrf_PLAT220_10                  
;
RESPONSE: The methyl carbons of the Cp* have a large range of thermal motions,
while the metal-bound carbons have a smaller range of thermal motions. 
Consequently, it is reasonable to have a large Ueq(max)/Ueq(min) ratio for
carbons.
;
_database_code_depnum_ccdc_archive 'CCDC 991913'
