# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_ic17479
_database_code_depnum_ccdc_archive 'CCDC 1966618'
loop_
_audit_author_name
_audit_author_address
'Gene-Hsiang Lee'
;National Taiwan Univerisity
Taiwan
;
_audit_update_record             
;
2019-11-19 deposited with the CCDC.	2020-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        CoPdCo2Pd(tpda)4Cl2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H46 Cl4 Co3 N20 Pd2'
_chemical_formula_weight         1590.57

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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'

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

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

_cell_length_a                   10.5246(4)
_cell_length_b                   10.5246(4)
_cell_length_c                   27.1616(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3008.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6289
_cell_measurement_theta_min      2.07
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            red-brown
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_F_000             1586
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.127
_exptl_absorpt_coefficient_mu    1.634
_shelx_estimated_absorpt_T_min   0.772
_shelx_estimated_absorpt_T_max   0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6289
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.075
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1762
_reflns_number_gt                1206
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'NONIUS COLLECT'
_computing_cell_refinement       DENZ0-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0722P)²+3.8122P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0025(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1762
_refine_ls_number_parameters     200
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1384
_refine_ls_wR_factor_gt          0.1203
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.095
_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
Co1 Co 0.500000 1.500000 0.3195(3) 0.0361(17) Uani 0.5 4 d S T P A 1
Co2 Co 0.500000 1.500000 0.4211(8) 0.028(2) Uani 0.5 4 d S T P A 1
Cl1 Cl 0.500000 1.500000 0.2372(5) 0.037(2) Uani 0.5 4 d S T P A 1
Pd1 Pd 0.500000 1.500000 0.33236(18) 0.0324(7) Uani 0.5 4 d S T P A 2
Pd2 Pd 0.500000 1.500000 0.4119(5) 0.0312(13) Uani 0.5 4 d S T P A 2
Cl2 Cl 0.500000 1.500000 0.2243(5) 0.042(3) Uani 0.5 4 d S T P A 2
Co3 Co 0.500000 1.500000 0.500000 0.0302(3) Uani 1 8 d S T P . .
N3 N 0.3265(3) 1.5626(4) 0.500000 0.0336(9) Uani 1 2 d S T P A .
C8 C 0.0778(5) 1.6464(5) 0.500000 0.0490(13) Uani 1 2 d S T P . .
H8 H 0.011310 1.708798 0.500000 0.059 Uiso 1 2 d R U P A .
N1 N 0.3104(13) 1.4346(11) 0.3313(4) 0.034(2) Uani 0.5 1 d . . P A 1
N2 N 0.3128(5) 1.5001(6) 0.41294(16) 0.0313(13) Uani 0.5 1 d . . P A 1
C1 C 0.256(2) 1.3746(14) 0.2952(8) 0.043(3) Uani 0.5 1 d . U P A 1
H1 H 0.298184 1.371655 0.264281 0.051 Uiso 0.5 1 calc R U P A 1
C2 C 0.139(3) 1.3147(17) 0.2996(10) 0.062(4) Uani 0.5 1 d . U P A 1
H2 H 0.103192 1.271366 0.272296 0.074 Uiso 0.5 1 calc R U P A 1
C3 C 0.0803(19) 1.3183(13) 0.3410(6) 0.069(5) Uani 0.5 1 d . U P A 1
H3 H -0.000642 1.279137 0.343953 0.082 Uiso 0.5 1 calc R U P A 1
C4 C 0.1325(7) 1.3774(8) 0.3804(3) 0.056(2) Uani 0.5 1 d . . P A 1
H4 H 0.090143 1.376666 0.411251 0.067 Uiso 0.5 1 calc R U P A 1
C5 C 0.2509(6) 1.4403(6) 0.3752(2) 0.0362(15) Uani 0.5 1 d . . P A 1
C6 C 0.2519(7) 1.5521(8) 0.4536(2) 0.0302(15) Uani 0.5 1 d . . P A 1
C7 C 0.1301(10) 1.5979(10) 0.4526(3) 0.041(2) Uani 0.5 1 d . . P A 1
H7 H 0.081443 1.598662 0.423111 0.049 Uiso 0.5 1 calc R U P A 1
N1' N 0.3307(13) 1.4011(10) 0.3425(4) 0.031(2) Uani 0.5 1 d . . P A 2
N2' N 0.3583(5) 1.6193(5) 0.42341(17) 0.0316(12) Uani 0.5 1 d . . P A 2
C1' C 0.248(2) 1.3984(15) 0.3030(7) 0.052(5) Uani 0.5 1 d . U P A 2
H1' H 0.275603 1.437810 0.273433 0.062 Uiso 0.5 1 calc R U P A 2
C2' C 0.131(3) 1.3442(17) 0.3029(10) 0.064(6) Uani 0.5 1 d . U P A 2
H2' H 0.077393 1.345395 0.274715 0.077 Uiso 0.5 1 calc R U P A 2
C3' C 0.0917(17) 1.2824(12) 0.3503(6) 0.045(3) Uani 0.5 1 d . U P A 2
H3' H 0.011723 1.241122 0.353007 0.054 Uiso 0.5 1 calc R U P A 2
C4' C 0.1736(7) 1.2866(7) 0.3896(3) 0.0405(16) Uani 0.5 1 d . . P A 2
H4' H 0.149105 1.249688 0.420078 0.049 Uiso 0.5 1 calc R U P A 2
C5' C 0.2944(6) 1.3454(6) 0.3853(2) 0.0310(14) Uani 0.5 1 d . . P A 2
C6' C 0.2769(7) 1.6165(7) 0.4636(2) 0.0302(16) Uani 0.5 1 d . . P A 2
C7' C 0.1490(9) 1.6563(10) 0.4623(3) 0.036(2) Uani 0.5 1 d . . P A 2
H7' H 0.115356 1.690988 0.432725 0.044 Uiso 0.5 1 calc R U P A 2
C9 C 0.0932(16) 1.00(2) 0.500000 0.300 Uiso 0.25 2 d DS U P B 1
H9A H 0.145634 1.081591 0.500000 0.360 Uiso 0.125 1 calc R U P B -1
H9B H 0.151322 0.929515 0.500000 0.360 Uiso 0.125 1 calc R U P B -1
Cl3 Cl 0.000000 1.000000 0.44700(17) 0.295(5) Uiso 1 4 d DS . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.135(15) 2_685 ?
Co1 N1 2.135(15) 4_475 ?
Co1 N1 2.135(15) 3_765 ?
Co1 N1 2.135(15) . ?
Co1 Cl1 2.235(15) . ?
Co1 Co2 2.76(2) . ?
Co2 N2 1.983(6) . ?
Co2 N2 1.983(6) 3_765 ?
Co2 N2 1.983(6) 4_475 ?
Co2 N2 1.983(6) 2_685 ?
Co2 Co3 2.14(2) . ?
Pd1 N1' 2.082(15) . ?
Pd1 N1' 2.082(15) 2_685 ?
Pd1 N1' 2.082(15) 4_475 ?
Pd1 N1' 2.082(15) 3_765 ?
Pd1 Pd2 2.160(14) . ?
Pd1 Cl2 2.935(14) . ?
Pd2 N2' 1.974(6) 4_475 ?
Pd2 N2' 1.974(6) 3_765 ?
Pd2 N2' 1.974(6) 2_685 ?
Pd2 N2' 1.974(6) . ?
Pd2 Co3 2.393(13) . ?
Co3 N3 1.941(4) 11_476 ?
Co3 N3 1.941(4) 3_765 ?
Co3 N3 1.941(4) 9_686 ?
Co3 N3 1.941(4) . ?
N3 C6' 1.254(7) 10_556 ?
N3 C6' 1.254(7) . ?
N3 C6 1.490(7) . ?
N3 C6 1.490(7) 10_556 ?
C8 C7' 1.274(10) 10_556 ?
C8 C7' 1.274(10) . ?
C8 C7 1.492(9) . ?
C8 C7 1.492(9) 10_556 ?
N1 C1 1.30(2) . ?
N1 C5 1.349(15) . ?
N2 C5 1.367(8) . ?
N2 C6 1.388(8) . ?
C1 C2 1.39(4) . ?
C2 C3 1.28(3) . ?
C3 C4 1.354(19) . ?
C4 C5 1.417(10) . ?
C6 C7 1.369(12) . ?
N1' C5' 1.357(14) . ?
N1' C1' 1.38(3) . ?
N2' C5' 1.383(8) 4_475 ?
N2' C6' 1.388(9) . ?
C1' C2' 1.36(4) . ?
C2' C3' 1.50(3) . ?
C3' C4' 1.374(18) . ?
C4' C5' 1.419(9) . ?
C6' C7' 1.410(12) . ?
C6' C6' 1.978(13) 10_556 ?
C9 C9 1.39(2) 11_466 ?
C9 C9 1.39(2) 3_665 ?
C9 Cl3 1.743(7) . ?
C9 Cl3 1.743(7) 9_576 ?
C9 C9 1.96(3) 9_576 ?

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 Co1 N1 88.70(11) 2_685 4_475 ?
N1 Co1 N1 88.70(10) 2_685 3_765 ?
N1 Co1 N1 162.7(7) 4_475 3_765 ?
N1 Co1 N1 162.7(7) 2_685 . ?
N1 Co1 N1 88.70(11) 4_475 . ?
N1 Co1 N1 88.70(11) 3_765 . ?
N1 Co1 Cl1 98.7(4) 2_685 . ?
N1 Co1 Cl1 98.7(4) 4_475 . ?
N1 Co1 Cl1 98.7(4) 3_765 . ?
N1 Co1 Cl1 98.7(4) . . ?
N1 Co1 Co2 81.3(4) 2_685 . ?
N1 Co1 Co2 81.3(4) 4_475 . ?
N1 Co1 Co2 81.3(4) 3_765 . ?
N1 Co1 Co2 81.3(4) . . ?
Cl1 Co1 Co2 180.0 . . ?
N2 Co2 N2 89.28(14) . 3_765 ?
N2 Co2 N2 89.28(14) . 4_475 ?
N2 Co2 N2 167.2(12) 3_765 4_475 ?
N2 Co2 N2 167.2(12) . 2_685 ?
N2 Co2 N2 89.28(14) 3_765 2_685 ?
N2 Co2 N2 89.28(14) 4_475 2_685 ?
N2 Co2 Co3 96.4(6) . . ?
N2 Co2 Co3 96.4(6) 3_765 . ?
N2 Co2 Co3 96.4(6) 4_475 . ?
N2 Co2 Co3 96.4(6) 2_685 . ?
N2 Co2 Co1 83.6(6) . . ?
N2 Co2 Co1 83.6(6) 3_765 . ?
N2 Co2 Co1 83.6(6) 4_475 . ?
N2 Co2 Co1 83.6(6) 2_685 . ?
Co3 Co2 Co1 180.0 . . ?
N1' Pd1 N1' 164.8(6) . 2_685 ?
N1' Pd1 N1' 89.00(8) . 3_765 ?
N1' Pd1 N1' 89.00(8) 2_685 3_765 ?
N1' Pd1 N1' 164.8(6) 4_475 3_765 ?
N1' Pd1 Pd2 82.4(3) . . ?
N1' Pd1 Pd2 82.4(3) 2_685 . ?
N1' Pd1 Pd2 82.4(3) 4_475 . ?
N1' Pd1 Pd2 82.4(3) 3_765 . ?
N1' Pd1 Cl2 97.6(3) . . ?
N1' Pd1 Cl2 97.6(3) 2_685 . ?
N1' Pd1 Cl2 97.6(3) 4_475 . ?
N1' Pd1 Cl2 97.6(3) 3_765 . ?
Pd2 Pd1 Cl2 180.0 . . ?
N2' Pd2 N2' 161.8(8) 4_475 3_765 ?
N2' Pd2 N2' 88.56(13) 4_475 2_685 ?
N2' Pd2 N2' 88.56(13) 3_765 2_685 ?
N2' Pd2 N2' 88.56(13) 4_475 . ?
N2' Pd2 N2' 88.56(13) 3_765 . ?
N2' Pd2 N2' 161.8(8) 2_685 . ?
N2' Pd2 Pd1 99.1(4) 4_475 . ?
N2' Pd2 Pd1 99.1(4) 3_765 . ?
N2' Pd2 Pd1 99.1(4) 2_685 . ?
N2' Pd2 Pd1 99.1(4) . . ?
N2' Pd2 Co3 80.9(4) 4_475 . ?
N2' Pd2 Co3 80.9(4) 3_765 . ?
N2' Pd2 Co3 80.9(4) 2_685 . ?
N2' Pd2 Co3 80.9(4) . . ?
Pd1 Pd2 Co3 180.0 . . ?
N3 Co3 N3 180.0 11_476 3_765 ?
N3 Co3 N3 90.000(1) 11_476 9_686 ?
N3 Co3 N3 90.000(1) 3_765 9_686 ?
N3 Co3 N3 90.000(1) 11_476 . ?
N3 Co3 N3 90.000(1) 3_765 . ?
N3 Co3 N3 180.0 9_686 . ?
N3 Co3 Co2 90.000(2) 11_476 9_686 ?
N3 Co3 Co2 90.000(2) 3_765 9_686 ?
N3 Co3 Co2 90.000(2) 9_686 9_686 ?
N3 Co3 Co2 90.000(2) . 9_686 ?
N3 Co3 Co2 90.000(2) 11_476 . ?
N3 Co3 Co2 90.000(2) 3_765 . ?
N3 Co3 Co2 90.000(2) 9_686 . ?
N3 Co3 Co2 90.000(2) . . ?
Co2 Co3 Co2 180.0 9_686 . ?
N3 Co3 Pd2 90.000(1) 11_476 . ?
N3 Co3 Pd2 90.000(1) 3_765 . ?
N3 Co3 Pd2 90.000(1) 9_686 . ?
N3 Co3 Pd2 90.000(1) . . ?
N3 Co3 Pd2 90.000(1) 11_476 9_686 ?
N3 Co3 Pd2 90.000(1) 3_765 9_686 ?
N3 Co3 Pd2 90.000(1) 9_686 9_686 ?
N3 Co3 Pd2 90.000(1) . 9_686 ?
Co2 Co3 Pd2 0.000(2) 9_686 9_686 ?
Co2 Co3 Pd2 180.0 . 9_686 ?
C6' N3 C6' 104.1(7) 10_556 . ?
C6 N3 C6 115.7(6) . 10_556 ?
C6' N3 Co3 123.0(4) 10_556 . ?
C6' N3 Co3 123.1(4) . . ?
C6 N3 Co3 118.1(3) . . ?
C6 N3 Co3 118.1(3) 10_556 . ?
C7' C8 C7' 107.1(9) 10_556 . ?
C7 C8 C7 119.5(9) . 10_556 ?
C1 N1 C5 119.0(16) . . ?
C1 N1 Co1 117.0(13) . . ?
C5 N1 Co1 123.6(8) . . ?
C5 N2 C6 123.9(6) . . ?
C5 N2 Co2 123.8(7) . . ?
C6 N2 Co2 111.7(7) . . ?
N1 C1 C2 123(2) . . ?
C3 C2 C1 119(2) . . ?
C2 C3 C4 121(2) . . ?
C3 C4 C5 119.5(11) . . ?
N1 C5 N2 117.5(8) . . ?
N1 C5 C4 118.3(8) . . ?
N2 C5 C4 124.0(6) . . ?
C7 C6 N2 123.7(7) . . ?
C7 C6 N3 119.0(6) . . ?
N2 C6 N3 117.3(6) . . ?
C6 C7 C8 116.7(7) . . ?
C5' N1' C1' 118.6(15) . . ?
C5' N1' Pd1 124.7(8) . . ?
C1' N1' Pd1 116.5(13) . . ?
C5' N2' C6' 122.8(6) 4_475 . ?
C5' N2' Pd2 111.9(5) 4_475 . ?
C6' N2' Pd2 125.3(5) . . ?
C2' C1' N1' 125.6(19) . . ?
C1' C2' C3' 115(2) . . ?
C4' C3' C2' 118.7(18) . . ?
C3' C4' C5' 120.8(9) . . ?
N1' C5' N2' 114.5(8) . 3_765 ?
N1' C5' C4' 120.7(8) . . ?
N2' C5' C4' 124.7(6) 3_765 . ?
N3 C6' N2' 111.8(6) . . ?
N3 C6' C7' 123.5(7) . . ?
N2' C6' C7' 124.3(7) . . ?
N3 C6' C6' 38.0(4) . 10_556 ?
C8 C7' C6' 121.1(7) . . ?
C9 C9 C9 90.00(10) 11_466 3_665 ?
C9 C9 Cl3 66.5(3) 11_466 . ?
C9 C9 Cl3 66.5(3) 3_665 . ?
C9 C9 Cl3 66.5(3) 11_466 9_576 ?
C9 C9 Cl3 66.5(3) 3_665 9_576 ?
Cl3 C9 Cl3 111.4(9) . 9_576 ?
C9 C9 C9 45.00(2) 11_466 9_576 ?
C9 C9 C9 45.00(4) 3_665 9_576 ?
Cl3 C9 C9 55.7(5) . 9_576 ?
Cl3 C9 C9 55.7(5) 9_576 9_576 ?
C9 Cl3 C9 47.0(6) . 3_665 ?
C9 Cl3 C9 68.6(9) . 9_576 ?
C9 Cl3 C9 47.0(6) 3_665 9_576 ?
C9 Cl3 C9 47.0(6) . 11_466 ?
C9 Cl3 C9 68.6(9) 3_665 11_466 ?
C9 Cl3 C9 47.0(6) 9_576 11_466 ?

_refine_diff_density_max         1.566
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.293

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ic15153
_database_code_depnum_ccdc_archive 'CCDC 1966621'
loop_
_audit_author_name
_audit_author_address
'Gene-Hsiang Lee'
;National Taiwan Univerisity
Taiwan
;
_audit_update_record             
;
2020-04-13 deposited with the CCDC.	2020-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H42 Cl2 Co2 N12 O Pt'
_chemical_formula_weight         1138.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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                   16.0911(2)
_cell_length_b                   15.7779(2)
_cell_length_c                   17.0753(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.7811(8)
_cell_angle_gamma                90
_cell_volume                     4295.22(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9987
_cell_measurement_theta_min      1.75
_cell_measurement_theta_max      27.50

_exptl_crystal_description       plate
_exptl_crystal_colour            red-brown
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_F_000             2256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    4.188
_shelx_estimated_absorpt_T_min   0.260
_shelx_estimated_absorpt_T_max   0.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.382
_exptl_absorpt_correction_T_max  0.637
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22297
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.765
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9783
_reflns_number_gt                7291
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'NONIUS COLLECT'
_computing_cell_refinement       Denzo-SMN
_computing_data_reduction        Denzo-SMN
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0436P)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         9783
_refine_ls_number_parameters     561
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.0885
_refine_ls_wR_factor_gt          0.0814
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_restrained_S_all      0.977
_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 0.24550(2) 0.48118(2) 0.23875(2) 0.02081(6) Uani 1 1 d . . . . .
Co1 Co 0.35428(4) 0.41204(4) 0.16777(3) 0.02418(14) Uani 1 1 d . . . . .
Co2 Co 0.13563(4) 0.54968(4) 0.30945(3) 0.02271(14) Uani 1 1 d . . . . .
Cl1 Cl 0.45455(8) 0.34365(8) 0.10444(7) 0.0375(3) Uani 1 1 d . . . . .
Cl2 Cl 0.03392(8) 0.61360(8) 0.37631(7) 0.0338(3) Uani 1 1 d . . . . .
N1 N 0.4233(2) 0.4209(2) 0.2848(2) 0.0265(9) Uani 1 1 d . . . . .
N2 N 0.3016(2) 0.4325(2) 0.34182(19) 0.0237(8) Uani 1 1 d . . . . .
N3 N 0.1786(2) 0.4536(2) 0.3965(2) 0.0242(8) Uani 1 1 d . . . . .
N4 N 0.2935(2) 0.2994(2) 0.2041(2) 0.0261(9) Uani 1 1 d . . . . .
N5 N 0.1735(2) 0.3759(2) 0.22021(19) 0.0219(8) Uani 1 1 d . . . . .
N6 N 0.0573(2) 0.4548(2) 0.2430(2) 0.0252(8) Uani 1 1 d . . . . .
N7 N 0.2572(2) 0.4265(2) 0.0683(2) 0.0282(9) Uani 1 1 d . . . . .
N8 N 0.1886(2) 0.5280(2) 0.1351(2) 0.0254(9) Uani 1 1 d . . . . .
N9 N 0.1145(2) 0.6251(2) 0.2017(2) 0.0256(9) Uani 1 1 d . . . . .
N10 N 0.3916(2) 0.5423(2) 0.15639(19) 0.0244(8) Uani 1 1 d . . . . .
N11 N 0.3186(2) 0.5858(2) 0.25639(19) 0.0221(8) Uani 1 1 d . . . . .
N12 N 0.2421(2) 0.6266(2) 0.35728(19) 0.0243(8) Uani 1 1 d . . . . .
C1 C 0.2574(3) 0.3723(3) 0.0072(3) 0.0379(13) Uani 1 1 d . . . . .
H1 H 0.305441 0.337543 0.005845 0.046 Uiso 1 1 calc R U . . .
C2 C 0.1922(4) 0.3646(3) -0.0534(3) 0.0440(14) Uani 1 1 d . . . . .
H2 H 0.195073 0.325220 -0.095037 0.053 Uiso 1 1 calc R U . . .
C3 C 0.1224(4) 0.4152(3) -0.0523(3) 0.0429(14) Uani 1 1 d . . . . .
H3 H 0.076275 0.410657 -0.093111 0.051 Uiso 1 1 calc R U . . .
C4 C 0.1201(3) 0.4727(3) 0.0086(3) 0.0352(12) Uani 1 1 d . . . . .
H4 H 0.072698 0.508393 0.009793 0.042 Uiso 1 1 calc R U . . .
C5 C 0.1894(3) 0.4776(3) 0.0691(2) 0.0275(11) Uani 1 1 d . . . . .
C6 C 0.1416(3) 0.6010(3) 0.1340(2) 0.0252(10) Uani 1 1 d . . . . .
C7 C 0.1255(3) 0.6534(3) 0.0657(3) 0.0344(12) Uani 1 1 d . . . . .
H7 H 0.148582 0.638971 0.019126 0.041 Uiso 1 1 calc R U . . .
C8 C 0.0769(3) 0.7243(3) 0.0671(3) 0.0371(12) Uani 1 1 d . . . . .
H8 H 0.064187 0.758094 0.020921 0.045 Uiso 1 1 calc R U . . .
C9 C 0.0465(3) 0.7464(3) 0.1360(3) 0.0385(13) Uani 1 1 d . . . . .
H9 H 0.011780 0.794852 0.138221 0.046 Uiso 1 1 calc R U . . .
C10 C 0.0679(3) 0.6962(3) 0.2012(3) 0.0324(11) Uani 1 1 d . . . . .
H10 H 0.048752 0.712641 0.249183 0.039 Uiso 1 1 calc R U . . .
C11 C 0.3374(3) 0.2260(3) 0.2106(3) 0.0331(11) Uani 1 1 d . . . . .
H11 H 0.394540 0.227679 0.202366 0.040 Uiso 1 1 calc R U . . .
C12 C 0.3044(3) 0.1496(3) 0.2285(3) 0.0373(12) Uani 1 1 d . . . . .
H12 H 0.337743 0.099633 0.232263 0.045 Uiso 1 1 calc R U . . .
C13 C 0.2208(3) 0.1471(3) 0.2409(3) 0.0365(12) Uani 1 1 d . . . . .
H13 H 0.195381 0.094818 0.251724 0.044 Uiso 1 1 calc R U . . .
C14 C 0.1754(3) 0.2213(3) 0.2374(2) 0.0295(11) Uani 1 1 d . . . . .
H14 H 0.118762 0.220605 0.247478 0.035 Uiso 1 1 calc R U . . .
C15 C 0.2125(3) 0.2979(3) 0.2189(2) 0.0231(10) Uani 1 1 d . . . . .
C16 C 0.0883(3) 0.3861(3) 0.2083(2) 0.0257(10) Uani 1 1 d . . . . .
C17 C 0.0340(3) 0.3321(3) 0.1594(2) 0.0285(11) Uani 1 1 d . . . . .
H17 H 0.055743 0.284841 0.134214 0.034 Uiso 1 1 calc R U . . .
C18 C -0.0502(3) 0.3484(3) 0.1486(3) 0.0327(12) Uani 1 1 d . . . . .
H18 H -0.087512 0.311911 0.116613 0.039 Uiso 1 1 calc R U . . .
C19 C -0.0812(3) 0.4183(3) 0.1845(3) 0.0356(12) Uani 1 1 d . . . . .
H19 H -0.139599 0.430421 0.178020 0.043 Uiso 1 1 calc R U . . .
C20 C -0.0247(3) 0.4695(3) 0.2297(3) 0.0308(11) Uani 1 1 d . . . . .
H20 H -0.045461 0.518450 0.252858 0.037 Uiso 1 1 calc R U . . .
C21 C 0.5075(3) 0.4271(3) 0.2887(3) 0.0354(12) Uani 1 1 d . . . . .
H21 H 0.530977 0.427627 0.240632 0.042 Uiso 1 1 calc R U . . .
C22 C 0.5608(3) 0.4326(3) 0.3581(3) 0.0447(14) Uani 1 1 d . . . . .
H22 H 0.619596 0.438324 0.358494 0.054 Uiso 1 1 calc R U . . .
C23 C 0.5256(3) 0.4295(3) 0.4275(3) 0.0421(13) Uani 1 1 d . . . . .
H23 H 0.560762 0.429638 0.476881 0.051 Uiso 1 1 calc R U . . .
C24 C 0.4394(3) 0.4261(3) 0.4253(3) 0.0359(12) Uani 1 1 d . . . . .
H24 H 0.415360 0.425188 0.473083 0.043 Uiso 1 1 calc R U . . .
C25 C 0.3871(3) 0.4239(3) 0.3516(2) 0.0251(10) Uani 1 1 d . . . . .
C26 C 0.2535(3) 0.4135(3) 0.4002(2) 0.0249(10) Uani 1 1 d . . . . .
C27 C 0.2759(3) 0.3519(3) 0.4596(3) 0.0358(12) Uani 1 1 d . . . . .
H27 H 0.327303 0.321891 0.461402 0.043 Uiso 1 1 calc R U . . .
C28 C 0.2226(4) 0.3356(3) 0.5150(3) 0.0413(13) Uani 1 1 d . . . . .
H28 H 0.238216 0.295889 0.556149 0.050 Uiso 1 1 calc R U . . .
C29 C 0.1471(3) 0.3772(3) 0.5102(3) 0.0383(13) Uani 1 1 d . . . . .
H29 H 0.109738 0.366789 0.547701 0.046 Uiso 1 1 calc R U . . .
C30 C 0.1272(3) 0.4339(3) 0.4503(3) 0.0325(11) Uani 1 1 d . . . . .
H30 H 0.074074 0.461135 0.446033 0.039 Uiso 1 1 calc R U . . .
C31 C 0.4445(3) 0.5593(3) 0.1026(2) 0.0315(11) Uani 1 1 d . . . . .
H31 H 0.456956 0.514538 0.068864 0.038 Uiso 1 1 calc R U . . .
C32 C 0.4806(3) 0.6359(3) 0.0937(3) 0.0347(12) Uani 1 1 d . . . . .
H32 H 0.517622 0.644029 0.055489 0.042 Uiso 1 1 calc R U . . .
C33 C 0.4617(3) 0.7017(3) 0.1420(3) 0.0342(12) Uani 1 1 d . . . . .
H33 H 0.486156 0.756076 0.138083 0.041 Uiso 1 1 calc R U . . .
C34 C 0.4063(3) 0.6869(3) 0.1962(3) 0.0295(11) Uani 1 1 d . . . . .
H34 H 0.390661 0.732008 0.228031 0.035 Uiso 1 1 calc R U . . .
C35 C 0.3734(3) 0.6055(3) 0.2041(2) 0.0244(10) Uani 1 1 d . . . . .
C36 C 0.3149(3) 0.6306(3) 0.3262(2) 0.0226(10) Uani 1 1 d . . . . .
C37 C 0.3858(3) 0.6723(3) 0.3675(2) 0.0296(11) Uani 1 1 d . . . . .
H37 H 0.437973 0.672077 0.347241 0.036 Uiso 1 1 calc R U . . .
C38 C 0.3780(3) 0.7130(3) 0.4374(3) 0.0368(13) Uani 1 1 d . . . . .
H38 H 0.424451 0.742742 0.464837 0.044 Uiso 1 1 calc R U . . .
C39 C 0.3026(3) 0.7107(3) 0.4676(3) 0.0344(12) Uani 1 1 d . . . . .
H39 H 0.296054 0.739200 0.515337 0.041 Uiso 1 1 calc R U . . .
C40 C 0.2376(3) 0.6662(3) 0.4269(2) 0.0312(11) Uani 1 1 d . . . . .
H40 H 0.186475 0.663005 0.448703 0.037 Uiso 1 1 calc R U . . .
O1 O 0.7326(2) 0.4327(2) 0.24820(18) 0.0399(9) Uani 1 1 d . . . . .
C41 C 0.8108(3) 0.4331(4) 0.3766(3) 0.0440(14) Uani 1 1 d . . . . .
H41A H 0.854862 0.467028 0.357279 0.066 Uiso 1 1 calc R U . . .
H41B H 0.835687 0.396991 0.420219 0.066 Uiso 1 1 calc R U . . .
H41C H 0.769293 0.470932 0.395226 0.066 Uiso 1 1 calc R U . . .
C42 C 0.7689(4) 0.3789(4) 0.3109(3) 0.0504(15) Uani 1 1 d . . . . .
H42A H 0.810385 0.340501 0.291727 0.060 Uiso 1 1 calc R U . . .
H42B H 0.724717 0.343899 0.330109 0.060 Uiso 1 1 calc R U . . .
C43 C 0.6956(3) 0.3857(3) 0.1826(3) 0.0413(13) Uani 1 1 d . . . . .
H43A H 0.645333 0.355472 0.195736 0.050 Uiso 1 1 calc R U . . .
H43B H 0.735786 0.343267 0.167356 0.050 Uiso 1 1 calc R U . . .
C44 C 0.6709(4) 0.4481(4) 0.1145(3) 0.0530(16) Uani 1 1 d . . . . .
H44A H 0.633932 0.491833 0.131391 0.079 Uiso 1 1 calc R U . . .
H44B H 0.641574 0.417551 0.068949 0.079 Uiso 1 1 calc R U . . .
H44C H 0.721523 0.474751 0.099596 0.079 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 N2 2.018(3) . ?
Pt1 N8 2.020(3) . ?
Pt1 N5 2.025(4) . ?
Pt1 N11 2.026(3) . ?
Pt1 Co1 2.5095(6) . ?
Pt1 Co2 2.5157(6) . ?
Co1 N1 2.155(4) . ?
Co1 N10 2.157(4) . ?
Co1 N7 2.158(4) . ?
Co1 N4 2.160(4) . ?
Co1 Cl1 2.3258(13) . ?
Co2 N12 2.167(4) . ?
Co2 N3 2.170(4) . ?
Co2 N6 2.174(4) . ?
Co2 N9 2.179(3) . ?
Co2 Cl2 2.3463(12) . ?
N1 C21 1.350(6) . ?
N1 C25 1.350(6) . ?
N2 C25 1.371(6) . ?
N2 C26 1.376(5) . ?
N3 C30 1.352(6) . ?
N3 C26 1.355(6) . ?
N4 C11 1.352(6) . ?
N4 C15 1.360(6) . ?
N5 C16 1.368(6) . ?
N5 C15 1.383(5) . ?
N6 C20 1.328(6) . ?
N6 C16 1.363(6) . ?
N7 C1 1.350(6) . ?
N7 C5 1.357(6) . ?
N8 C6 1.377(5) . ?
N8 C5 1.380(5) . ?
N9 C6 1.344(5) . ?
N9 C10 1.348(6) . ?
N10 C35 1.345(5) . ?
N10 C31 1.361(6) . ?
N11 C35 1.372(5) . ?
N11 C36 1.394(5) . ?
N12 C36 1.352(6) . ?
N12 C40 1.353(5) . ?
C1 C2 1.375(7) . ?
C2 C3 1.380(7) . ?
C3 C4 1.384(6) . ?
C4 C5 1.417(6) . ?
C6 C7 1.424(6) . ?
C7 C8 1.368(7) . ?
C8 C9 1.379(7) . ?
C9 C10 1.372(6) . ?
C11 C12 1.368(7) . ?
C12 C13 1.391(7) . ?
C13 C14 1.378(7) . ?
C14 C15 1.403(6) . ?
C16 C17 1.410(6) . ?
C17 C18 1.368(6) . ?
C18 C19 1.386(7) . ?
C19 C20 1.373(6) . ?
C21 C22 1.367(7) . ?
C22 C23 1.381(7) . ?
C23 C24 1.383(7) . ?
C24 C25 1.416(6) . ?
C26 C27 1.415(6) . ?
C27 C28 1.384(7) . ?
C28 C29 1.374(7) . ?
C29 C30 1.365(6) . ?
C31 C32 1.357(7) . ?
C32 C33 1.386(7) . ?
C33 C34 1.389(6) . ?
C34 C35 1.403(6) . ?
C36 C37 1.419(6) . ?
C37 C38 1.375(6) . ?
C38 C39 1.382(7) . ?
C39 C40 1.368(6) . ?
O1 C43 1.406(6) . ?
O1 C42 1.427(6) . ?
C41 C42 1.497(7) . ?
C43 C44 1.535(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
N2 Pt1 N8 179.06(14) . . ?
N2 Pt1 N5 90.18(14) . . ?
N8 Pt1 N5 88.91(14) . . ?
N2 Pt1 N11 89.90(14) . . ?
N8 Pt1 N11 91.01(14) . . ?
N5 Pt1 N11 179.21(14) . . ?
N2 Pt1 Co1 89.84(10) . . ?
N8 Pt1 Co1 89.92(10) . . ?
N5 Pt1 Co1 89.39(10) . . ?
N11 Pt1 Co1 89.83(10) . . ?
N2 Pt1 Co2 90.30(10) . . ?
N8 Pt1 Co2 89.93(10) . . ?
N5 Pt1 Co2 90.19(10) . . ?
N11 Pt1 Co2 90.59(10) . . ?
Co1 Pt1 Co2 179.56(2) . . ?
N1 Co1 N10 84.64(13) . . ?
N1 Co1 N7 161.80(14) . . ?
N10 Co1 N7 90.54(14) . . ?
N1 Co1 N4 89.10(14) . . ?
N10 Co1 N4 162.25(14) . . ?
N7 Co1 N4 90.28(14) . . ?
N1 Co1 Cl1 99.09(10) . . ?
N10 Co1 Cl1 100.42(11) . . ?
N7 Co1 Cl1 99.04(10) . . ?
N4 Co1 Cl1 96.96(11) . . ?
N1 Co1 Pt1 80.20(10) . . ?
N10 Co1 Pt1 81.39(10) . . ?
N7 Co1 Pt1 81.73(10) . . ?
N4 Co1 Pt1 81.18(10) . . ?
Cl1 Co1 Pt1 178.00(4) . . ?
N12 Co2 N3 88.32(13) . . ?
N12 Co2 N6 162.70(14) . . ?
N3 Co2 N6 89.14(14) . . ?
N12 Co2 N9 92.16(13) . . ?
N3 Co2 N9 163.54(14) . . ?
N6 Co2 N9 85.52(13) . . ?
N12 Co2 Cl2 98.28(10) . . ?
N3 Co2 Cl2 98.36(10) . . ?
N6 Co2 Cl2 99.02(10) . . ?
N9 Co2 Cl2 97.86(10) . . ?
N12 Co2 Pt1 81.39(9) . . ?
N3 Co2 Pt1 81.33(9) . . ?
N6 Co2 Pt1 81.31(10) . . ?
N9 Co2 Pt1 82.47(10) . . ?
Cl2 Co2 Pt1 179.54(4) . . ?
C21 N1 C25 120.0(4) . . ?
C21 N1 Co1 116.1(3) . . ?
C25 N1 Co1 123.9(3) . . ?
C25 N2 C26 123.0(3) . . ?
C25 N2 Pt1 117.8(3) . . ?
C26 N2 Pt1 119.1(3) . . ?
C30 N3 C26 118.9(4) . . ?
C30 N3 Co2 117.2(3) . . ?
C26 N3 Co2 123.8(3) . . ?
C11 N4 C15 118.2(4) . . ?
C11 N4 Co1 118.5(3) . . ?
C15 N4 Co1 123.3(3) . . ?
C16 N5 C15 123.4(4) . . ?
C16 N5 Pt1 117.9(3) . . ?
C15 N5 Pt1 118.8(3) . . ?
C20 N6 C16 118.5(4) . . ?
C20 N6 Co2 117.5(3) . . ?
C16 N6 Co2 123.7(3) . . ?
C1 N7 C5 118.1(4) . . ?
C1 N7 Co1 117.6(3) . . ?
C5 N7 Co1 123.5(3) . . ?
C6 N8 C5 122.5(4) . . ?
C6 N8 Pt1 120.0(3) . . ?
C5 N8 Pt1 116.8(3) . . ?
C6 N9 C10 118.3(4) . . ?
C6 N9 Co2 122.7(3) . . ?
C10 N9 Co2 118.9(3) . . ?
C35 N10 C31 118.0(4) . . ?
C35 N10 Co1 124.4(3) . . ?
C31 N10 Co1 117.2(3) . . ?
C35 N11 C36 123.2(4) . . ?
C35 N11 Pt1 119.9(3) . . ?
C36 N11 Pt1 116.7(3) . . ?
C36 N12 C40 118.4(4) . . ?
C36 N12 Co2 124.2(3) . . ?
C40 N12 Co2 117.1(3) . . ?
N7 C1 C2 123.7(5) . . ?
C1 C2 C3 118.6(5) . . ?
C2 C3 C4 119.6(5) . . ?
C3 C4 C5 119.0(5) . . ?
N7 C5 N8 116.6(4) . . ?
N7 C5 C4 121.0(4) . . ?
N8 C5 C4 122.2(5) . . ?
N9 C6 N8 117.8(4) . . ?
N9 C6 C7 119.7(4) . . ?
N8 C6 C7 122.4(4) . . ?
C8 C7 C6 120.2(4) . . ?
C7 C8 C9 119.4(4) . . ?
C10 C9 C8 117.8(5) . . ?
N9 C10 C9 124.3(4) . . ?
N4 C11 C12 124.0(5) . . ?
C11 C12 C13 118.1(5) . . ?
C14 C13 C12 119.2(5) . . ?
C13 C14 C15 120.1(5) . . ?
N4 C15 N5 115.8(4) . . ?
N4 C15 C14 120.3(4) . . ?
N5 C15 C14 123.7(4) . . ?
N6 C16 N5 116.5(4) . . ?
N6 C16 C17 120.3(4) . . ?
N5 C16 C17 123.0(4) . . ?
C18 C17 C16 119.2(4) . . ?
C17 C18 C19 120.0(4) . . ?
C20 C19 C18 117.7(5) . . ?
N6 C20 C19 124.2(5) . . ?
N1 C21 C22 123.8(5) . . ?
C21 C22 C23 117.3(5) . . ?
C22 C23 C24 120.2(5) . . ?
C23 C24 C25 119.9(5) . . ?
N1 C25 N2 116.2(4) . . ?
N1 C25 C24 118.6(4) . . ?
N2 C25 C24 124.9(4) . . ?
N3 C26 N2 116.6(4) . . ?
N3 C26 C27 119.5(4) . . ?
N2 C26 C27 123.7(4) . . ?
C28 C27 C26 119.7(5) . . ?
C29 C28 C27 119.7(4) . . ?
C30 C29 C28 118.3(5) . . ?
N3 C30 C29 123.8(5) . . ?
C32 C31 N10 124.6(4) . . ?
C31 C32 C33 117.9(4) . . ?
C32 C33 C34 118.9(5) . . ?
C33 C34 C35 120.2(4) . . ?
N10 C35 N11 116.0(4) . . ?
N10 C35 C34 120.3(4) . . ?
N11 C35 C34 123.6(4) . . ?
N12 C36 N11 116.8(4) . . ?
N12 C36 C37 120.5(4) . . ?
N11 C36 C37 122.4(4) . . ?
C38 C37 C36 119.1(5) . . ?
C37 C38 C39 119.9(5) . . ?
C40 C39 C38 118.3(4) . . ?
N12 C40 C39 123.7(5) . . ?
C43 O1 C42 111.7(4) . . ?
O1 C42 C41 108.6(5) . . ?
O1 C43 C44 107.7(4) . . ?

_refine_diff_density_max         2.046
_refine_diff_density_min         -2.403
_refine_diff_density_rms         0.151

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ic17480
_database_code_depnum_ccdc_archive 'CCDC 1966620'
loop_
_audit_author_name
_audit_author_address
'Gene-Hsiang Lee'
;National Taiwan Univerisity
Taiwan
;
_audit_update_record             
;
2019-11-19 deposited with the CCDC.	2020-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        CoPtCo2Pd(tpda)4Cl2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60.50 H45 Cl3 Co3 N20 Pd Pt'
_chemical_formula_weight         1636.79

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'
Pd Pd -0.9988 1.0072 '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      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'

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

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

_cell_length_a                   10.5398(6)
_cell_length_b                   10.5398(6)
_cell_length_c                   27.1120(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3011.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6045
_cell_measurement_theta_min      1.50
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            red-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_F_000             1608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.127
_exptl_absorpt_coefficient_mu    3.608
_shelx_estimated_absorpt_T_min   0.584
_shelx_estimated_absorpt_T_max   0.657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.563
_exptl_absorpt_correction_T_max  0.636
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6035
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.969
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             1757
_reflns_number_gt                1370
_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 COLLECT'
_computing_cell_refinement       'Bruker DENZO-SMN'
_computing_data_reduction        'Bruker DENZO-SMN'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0697P)²+3.6106P] 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         1757
_refine_ls_number_parameters     196
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.1199
_refine_ls_wR_factor_gt          0.1102
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.073
_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
Co1 Co 0.000000 1.000000 0.1794(4) 0.0362(9) Uani 0.5 4 d S T P A 1
Co2 Co 0.000000 1.000000 0.0789(4) 0.0316(4) Uani 0.5 4 d S T P A 1
Cl1 Cl 0.000000 1.000000 0.2627(8) 0.041(3) Uani 0.5 4 d S T P A 1
Pd1 Pd 0.000000 1.000000 0.1685(2) 0.0362(9) Uani 0.5 4 d S T P A 2
Pt1 Pt 0.000000 1.000000 0.08764(8) 0.0316(4) Uani 0.5 4 d S T P A 2
Cl2 Cl 0.000000 1.000000 0.2754(8) 0.042(4) Uani 0.5 4 d S T P B 2
Co3 Co 0.000000 1.000000 0.000000 0.0284(3) Uani 1 8 d S T P . .
N3 N -0.0633(4) 0.8267(4) 0.000000 0.0323(10) Uani 1 2 d S T P A .
C8 C -0.1466(6) 0.5787(5) 0.000000 0.0491(15) Uani 1 2 d S T P . .
H8 H -0.208083 0.515401 -0.000001 0.059 Uiso 1 2 calc R U P C 1
N1 N 0.0626(12) 0.8116(14) 0.1689(5) 0.034(3) Uani 0.5 1 d . . P A 1
N2 N -0.0008(6) 0.8139(6) 0.0871(2) 0.0304(14) Uani 0.5 1 d . . P A 1
C1 C 0.124(3) 0.757(3) 0.2044(12) 0.043(5) Uani 0.5 1 d . U P A 1
H1 H 0.127901 0.799100 0.234537 0.051 Uiso 0.5 1 calc R U P A 1
C2 C 0.186(2) 0.641(3) 0.2007(11) 0.057(5) Uani 0.5 1 d . U P A 1
H2 H 0.233322 0.608567 0.226810 0.068 Uiso 0.5 1 calc R U P A 1
C3 C 0.1757(15) 0.5779(18) 0.1594(7) 0.062(5) Uani 0.5 1 d . U P A 1
H3 H 0.206497 0.495429 0.157328 0.075 Uiso 0.5 1 calc R U P A 1
C4 C 0.1202(11) 0.6320(9) 0.1192(3) 0.054(2) Uani 0.5 1 d . . P A 1
H4 H 0.123223 0.592051 0.088684 0.064 Uiso 0.5 1 calc R U P A 1
C5 C 0.0576(7) 0.7505(7) 0.1248(3) 0.0344(17) Uani 0.5 1 d . . P A 1
C6 C -0.0536(10) 0.7538(8) 0.0467(3) 0.0313(18) Uani 0.5 1 d . . P A 1
C7 C -0.0981(12) 0.6288(11) 0.0470(4) 0.043(3) Uani 0.5 1 d . . P A 1
H7 H -0.096978 0.579655 0.075463 0.052 Uiso 0.5 1 calc R U P A 1
N1' N 0.1016(12) 0.8293(14) 0.1586(5) 0.032(2) Uani 0.5 1 d . . P A 2
N2' N -0.1197(6) 0.8580(6) 0.0771(2) 0.0296(13) Uani 0.5 1 d . . P A 2
C1' C 0.103(3) 0.743(3) 0.1994(13) 0.052(7) Uani 0.5 1 d . U P A 2
H1' H 0.065563 0.769615 0.228815 0.063 Uiso 0.5 1 calc R U P A 2
C2' C 0.1526(19) 0.630(3) 0.1979(11) 0.054(5) Uani 0.5 1 d . U P A 2
H2' H 0.148363 0.574702 0.224564 0.064 Uiso 0.5 1 calc R U P A 2
C3' C 0.2178(13) 0.5944(15) 0.1503(6) 0.041(3) Uani 0.5 1 d . U P A 2
H3' H 0.261845 0.518186 0.147876 0.050 Uiso 0.5 1 calc R U P A 2
C4' C 0.2115(8) 0.6748(7) 0.1107(3) 0.0377(17) Uani 0.5 1 d . . P A 2
H4' H 0.244662 0.649260 0.080508 0.045 Uiso 0.5 1 calc R U P A 2
C5' C 0.1555(7) 0.7962(7) 0.1151(3) 0.0349(17) Uani 0.5 1 d . . P A 2
C6' C -0.1175(9) 0.7785(8) 0.0367(3) 0.0300(18) Uani 0.5 1 d . . P A 2
C7' C -0.1556(11) 0.6502(10) 0.0383(4) 0.037(2) Uani 0.5 1 d . . P A 2
H7' H -0.187643 0.616784 0.067502 0.044 Uiso 0.5 1 calc R U P A 2
C9 C 0.014(18) 0.909(3) 0.500000 0.16(5) Uiso 0.125 2 d DS . P D 1
H9A H -0.051753 0.844175 0.500000 0.193 Uiso 0.0625 1 calc R U P D -1
H9B H 0.095460 0.866407 0.500000 0.193 Uiso 0.0625 1 calc R U P D -1
Cl3 Cl 0.000000 1.000000 0.44733(19) 0.193(6) Uiso 0.5 4 d DS . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.112(16) 4_465 ?
Co1 N1 2.112(16) 3_665 ?
Co1 N1 2.112(16) 2_575 ?
Co1 N1 2.112(16) . ?
Co1 Cl1 2.26(2) . ?
Co1 Co2 2.724(15) . ?
Co2 N2 1.974(6) . ?
Co2 N2 1.974(6) 3_665 ?
Co2 N2 1.974(6) 2_575 ?
Co2 N2 1.974(6) 4_465 ?
Co2 Co3 2.139(10) . ?
Pd1 N1' 2.111(15) . ?
Pd1 N1' 2.111(15) 4_465 ?
Pd1 N1' 2.111(15) 3_665 ?
Pd1 N1' 2.111(15) 2_575 ?
Pd1 Pt1 2.193(6) . ?
Pt1 N2' 1.978(6) 2_575 ?
Pt1 N2' 1.978(6) 4_465 ?
Pt1 N2' 1.978(6) 3_665 ?
Pt1 N2' 1.978(6) . ?
Pt1 Co3 2.376(2) . ?
Co3 N3 1.944(4) 9_575 ?
Co3 N3 1.944(4) 11_465 ?
Co3 N3 1.944(4) 3_665 ?
Co3 N3 1.944(4) . ?
N3 C6' 1.256(9) 10 ?
N3 C6' 1.256(9) . ?
N3 C6 1.485(9) 10 ?
N3 C6 1.485(9) . ?
C8 C7' 1.286(12) . ?
C8 C7' 1.287(12) 10 ?
C8 C7 1.470(12) 10 ?
C8 C7 1.470(12) . ?
N1 C1 1.30(4) . ?
N1 C5 1.359(17) . ?
N2 C5 1.366(9) . ?
N2 C6 1.382(10) . ?
C1 C2 1.39(4) . ?
C2 C3 1.30(4) . ?
C3 C4 1.36(2) . ?
C4 C5 1.420(11) . ?
C6 C7 1.399(15) . ?
N1' C5' 1.354(15) . ?
N1' C1' 1.43(4) . ?
N2' C5' 1.367(10) 4_465 ?
N2' C6' 1.378(10) . ?
C1' C2' 1.30(4) . ?
C2' C3' 1.51(3) . ?
C3' C4' 1.369(18) . ?
C4' C5' 1.415(10) . ?
C6' C7' 1.411(14) . ?
C6' C6' 1.992(16) 10 ?
C9 C9 1.37(3) 11_466 ?
C9 C9 1.37(3) 3_665 ?
C9 Cl3 1.727(10) 9_576 ?
C9 Cl3 1.727(10) . ?
C9 C9 1.94(4) 9_576 ?

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 Co1 N1 164.5(10) 4_465 3_665 ?
N1 Co1 N1 88.96(14) 4_465 2_575 ?
N1 Co1 N1 88.96(14) 3_665 2_575 ?
N1 Co1 N1 88.96(14) 4_465 . ?
N1 Co1 N1 88.96(14) 3_665 . ?
N1 Co1 N1 164.5(10) 2_575 . ?
N1 Co1 Cl1 97.7(5) 4_465 . ?
N1 Co1 Cl1 97.7(5) 3_665 . ?
N1 Co1 Cl1 97.7(5) 2_575 . ?
N1 Co1 Cl1 97.7(5) . . ?
N1 Co1 Co2 82.3(5) 4_465 . ?
N1 Co1 Co2 82.3(5) 3_665 . ?
N1 Co1 Co2 82.3(5) 2_575 . ?
N1 Co1 Co2 82.3(5) . . ?
Cl1 Co1 Co2 180.0 . . ?
N2 Co2 N2 89.26(7) . 3_665 ?
N2 Co2 N2 167.0(6) . 2_575 ?
N2 Co2 N2 89.26(7) 3_665 2_575 ?
N2 Co2 N2 89.26(7) . 4_465 ?
N2 Co2 N2 167.0(6) 3_665 4_465 ?
N2 Co2 N2 89.26(7) 2_575 4_465 ?
N2 Co2 Co3 96.5(3) . . ?
N2 Co2 Co3 96.5(3) 3_665 . ?
N2 Co2 Co3 96.5(3) 2_575 . ?
N2 Co2 Co3 96.5(3) 4_465 . ?
N2 Co2 Co1 83.5(3) . . ?
N2 Co2 Co1 83.5(3) 3_665 . ?
N2 Co2 Co1 83.5(3) 2_575 . ?
N2 Co2 Co1 83.5(3) 4_465 . ?
Co3 Co2 Co1 180.0 . . ?
N1' Pd1 N1' 89.07(11) . 3_665 ?
N1' Pd1 N1' 165.3(9) 4_465 3_665 ?
N1' Pd1 N1' 165.3(9) . 2_575 ?
N1' Pd1 N1' 89.07(11) 4_465 2_575 ?
N1' Pd1 N1' 89.07(11) 3_665 2_575 ?
N1' Pd1 Pt1 82.7(4) . . ?
N1' Pd1 Pt1 82.7(4) 4_465 . ?
N1' Pd1 Pt1 82.7(4) 3_665 . ?
N1' Pd1 Pt1 82.7(4) 2_575 . ?
N2' Pt1 N2' 88.80(5) 2_575 4_465 ?
N2' Pt1 N2' 88.80(5) 2_575 3_665 ?
N2' Pt1 N2' 163.4(4) 4_465 3_665 ?
N2' Pt1 N2' 163.4(4) 2_575 . ?
N2' Pt1 N2' 88.80(5) 4_465 . ?
N2' Pt1 N2' 88.80(5) 3_665 . ?
N2' Pt1 Pd1 98.32(18) 2_575 . ?
N2' Pt1 Pd1 98.32(18) 4_465 . ?
N2' Pt1 Pd1 98.32(18) 3_665 . ?
N2' Pt1 Pd1 98.32(18) . . ?
N2' Pt1 Co3 81.68(18) 2_575 . ?
N2' Pt1 Co3 81.68(18) 4_465 . ?
N2' Pt1 Co3 81.68(18) 3_665 . ?
N2' Pt1 Co3 81.68(18) . . ?
Pd1 Pt1 Co3 180.0 . . ?
N3 Co3 N3 90.0 9_575 11_465 ?
N3 Co3 N3 90.0 9_575 3_665 ?
N3 Co3 N3 180.0 11_465 3_665 ?
N3 Co3 N3 180.0 9_575 . ?
N3 Co3 N3 90.001(1) 11_465 . ?
N3 Co3 N3 90.0 3_665 . ?
N3 Co3 Co2 90.0 9_575 . ?
N3 Co3 Co2 90.0 11_465 . ?
N3 Co3 Co2 90.0 3_665 . ?
N3 Co3 Co2 90.0 . . ?
N3 Co3 Co2 90.0 9_575 9_575 ?
N3 Co3 Co2 90.0 11_465 9_575 ?
N3 Co3 Co2 90.0 3_665 9_575 ?
N3 Co3 Co2 90.0 . 9_575 ?
Co2 Co3 Co2 180.0 . 9_575 ?
N3 Co3 Pt1 90.0 9_575 9_575 ?
N3 Co3 Pt1 90.0 11_465 9_575 ?
N3 Co3 Pt1 90.0 3_665 9_575 ?
N3 Co3 Pt1 90.0 . 9_575 ?
Co2 Co3 Pt1 180.0 . 9_575 ?
Co2 Co3 Pt1 0.0 9_575 9_575 ?
N3 Co3 Pt1 90.0 9_575 . ?
N3 Co3 Pt1 90.0 11_465 . ?
N3 Co3 Pt1 90.0 3_665 . ?
N3 Co3 Pt1 90.0 . . ?
Pt1 Co3 Pt1 180.0 9_575 . ?
C6' N3 C6' 105.0(8) 10 . ?
C6 N3 C6 117.1(7) 10 . ?
C6' N3 Co3 122.4(4) 10 . ?
C6' N3 Co3 122.4(4) . . ?
C6 N3 Co3 117.5(4) 10 . ?
C6 N3 Co3 117.5(4) . . ?
C7 C8 C7 120.0(11) 10 . ?
C1 N1 C5 117.6(18) . . ?
C1 N1 Co1 118.2(17) . . ?
C5 N1 Co1 123.5(11) . . ?
C5 N2 C6 123.3(7) . . ?
C5 N2 Co2 124.7(5) . . ?
C6 N2 Co2 111.5(6) . . ?
N1 C1 C2 125(3) . . ?
C3 C2 C1 118(3) . . ?
C2 C3 C4 120.7(19) . . ?
C3 C4 C5 118.9(11) . . ?
N1 C5 N2 116.2(9) . . ?
N1 C5 C4 119.4(9) . . ?
N2 C5 C4 124.1(7) . . ?
N2 C6 C7 124.3(8) . . ?
N2 C6 N3 117.8(6) . . ?
C7 C6 N3 117.9(8) . . ?
C6 C7 C8 116.8(9) . . ?
C5' N1' C1' 120.4(18) . . ?
C5' N1' Pd1 122.9(10) . . ?
C1' N1' Pd1 116.4(16) . . ?
C5' N2' C6' 123.1(7) 4_465 . ?
C5' N2' Pt1 112.5(5) 4_465 . ?
C6' N2' Pt1 124.3(5) . . ?
C2' C1' N1' 124(3) . . ?
C1' C2' C3' 116(3) . . ?
C4' C3' C2' 119.6(16) . . ?
C3' C4' C5' 120.9(10) . . ?
N1' C5' N2' 116.5(9) . 3_665 ?
N1' C5' C4' 118.8(9) . . ?
N2' C5' C4' 124.5(7) 3_665 . ?
N3 C6' N2' 113.0(7) . . ?
N3 C6' C7' 122.8(8) . . ?
N2' C6' C7' 123.6(8) . . ?
N3 C6' C6' 37.5(4) . 10 ?
C8 C7' C6' 121.1(9) . . ?
C9 C9 C9 90.000(14) 11_466 3_665 ?
C9 C9 Cl3 66.6(4) 11_466 9_576 ?
C9 C9 Cl3 66.6(4) 3_665 9_576 ?
C9 C9 Cl3 66.6(4) 11_466 . ?
C9 C9 Cl3 66.6(4) 3_665 . ?
Cl3 C9 Cl3 111.5(12) 9_576 . ?
C9 C9 C9 45.00(3) 11_466 9_576 ?
C9 C9 C9 45.00(3) 3_665 9_576 ?
Cl3 C9 C9 55.8(6) 9_576 9_576 ?
Cl3 C9 C9 55.8(6) . 9_576 ?
C9 Cl3 C9 46.9(8) . 3_665 ?
C9 Cl3 C9 68.5(12) . 9_576 ?
C9 Cl3 C9 46.9(8) 3_665 9_576 ?
C9 Cl3 C9 46.9(8) . 11_466 ?
C9 Cl3 C9 68.5(12) 3_665 11_466 ?
C9 Cl3 C9 46.9(8) 9_576 11_466 ?

_refine_diff_density_max         1.303
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.113

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ic17583
_database_code_depnum_ccdc_archive 'CCDC 1966619'
loop_
_audit_author_name
_audit_author_address
'Gene-Hsiang Lee'
;National Taiwan Univerisity
Taiwan
;
_audit_update_record             
;
2019-11-19 deposited with the CCDC.	2020-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        NiPtCo2Pd(tpda)4Cl2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60.50 H45 Cl3 Co2 N20 Ni Pd Pt'
_chemical_formula_weight         1636.57

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'
Pd Pd -0.9988 1.0072 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'

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

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

_cell_length_a                   10.5523(4)
_cell_length_b                   10.5523(4)
_cell_length_c                   27.0046(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3007.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6072
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_F_000             1610
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    3.651
_shelx_estimated_absorpt_T_min   0.668
_shelx_estimated_absorpt_T_max   0.689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6387
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9131
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.730
_diffrn_reflns_theta_max         27.496
_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             1774
_reflns_number_gt                1557
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0579P)²+6.4626P] 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         1774
_refine_ls_number_parameters     200
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0961
_refine_ls_wR_factor_gt          0.0886
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.078
_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
Ni1 Ni 0.000000 1.000000 0.1791(3) 0.0209(14) Uani 0.5 4 d S T P A 1
Co2 Co 0.000000 1.000000 0.0780(3) 0.0110(12) Uani 0.5 4 d S T P A 1
Cl1 Cl 0.000000 1.000000 0.2634(5) 0.032(2) Uani 0.5 4 d S T P A 1
Pd1 Pd 0.000000 1.000000 0.1685(2) 0.0203(7) Uani 0.5 4 d S T P A 2
Pt1 Pt 0.000000 1.000000 0.08799(12) 0.0195(4) Uani 0.5 4 d S T P A 2
Cl2 Cl 0.000000 1.000000 0.2761(5) 0.037(2) Uani 0.5 4 d S T P A 2
Co3 Co 0.000000 1.000000 0.000000 0.0188(2) Uani 1 8 d S T P . .
N3 N -0.0641(3) 0.8273(3) 0.000000 0.0223(7) Uani 1 2 d S T P A .
C8 C -0.1490(5) 0.5802(4) 0.000000 0.0385(11) Uani 1 2 d S T P . .
H8 H -0.210185 0.516781 0.000000 0.046 Uiso 1 2 calc R U P B 1
N1 N 0.0603(8) 0.8128(11) 0.1684(4) 0.0243(19) Uani 0.5 1 d . . P A 1
N2 N -0.0026(5) 0.8136(5) 0.08661(16) 0.0226(11) Uani 0.5 1 d . . P A 1
C1 C 0.123(2) 0.761(2) 0.2056(9) 0.030(3) Uani 0.5 1 d . U P A 1
H1 H 0.126433 0.803889 0.235708 0.035 Uiso 0.5 1 calc R U P A 1
C2 C 0.1828(17) 0.6471(19) 0.2012(8) 0.044(4) Uani 0.5 1 d . U P A 1
H2 H 0.230991 0.616200 0.227366 0.053 Uiso 0.5 1 calc R U P A 1
C3 C 0.1724(12) 0.5781(15) 0.1587(6) 0.050(4) Uani 0.5 1 d . U P A 1
H3 H 0.204520 0.496145 0.156761 0.060 Uiso 0.5 1 calc R U P A 1
C4 C 0.1148(9) 0.6318(7) 0.1199(3) 0.044(2) Uani 0.5 1 d . . P A 1
H4 H 0.114731 0.590688 0.089449 0.052 Uiso 0.5 1 calc R U P A 1
C5 C 0.0539(6) 0.7504(6) 0.1247(2) 0.0250(13) Uani 0.5 1 d . . P A 1
C6 C -0.0548(8) 0.7549(6) 0.0463(2) 0.0209(13) Uani 0.5 1 d . . P A 1
C7 C -0.1005(10) 0.6305(9) 0.0467(3) 0.032(2) Uani 0.5 1 d . . P A 1
H7 H -0.100098 0.581941 0.075478 0.039 Uiso 0.5 1 calc R U P A 1
N1' N 0.1016(8) 0.8307(10) 0.1605(4) 0.0220(17) Uani 0.5 1 d . . P A 2
N2' N -0.1194(5) 0.8585(5) 0.07795(17) 0.0196(10) Uani 0.5 1 d . . P A 2
C1' C 0.101(2) 0.744(2) 0.2005(10) 0.034(4) Uani 0.5 1 d . U P A 2
H1' H 0.062533 0.770077 0.229768 0.040 Uiso 0.5 1 calc R U P A 2
C2' C 0.1523(15) 0.6282(19) 0.1997(9) 0.037(3) Uani 0.5 1 d . U P A 2
H2' H 0.148270 0.572775 0.226432 0.045 Uiso 0.5 1 calc R U P A 2
C3' C 0.2155(11) 0.5961(14) 0.1526(6) 0.036(3) Uani 0.5 1 d . U P A 2
H3' H 0.260435 0.520598 0.150257 0.043 Uiso 0.5 1 calc R U P A 2
C4' C 0.2095(7) 0.6755(6) 0.1120(2) 0.0305(14) Uani 0.5 1 d . . P A 2
H4' H 0.242495 0.649201 0.081763 0.037 Uiso 0.5 1 calc R U P A 2
C5' C 0.1537(6) 0.7958(5) 0.1163(2) 0.0224(12) Uani 0.5 1 d . . P A 2
C6' C -0.1179(7) 0.7783(6) 0.0378(2) 0.0192(12) Uani 0.5 1 d . . P A 2
C7' C -0.1574(9) 0.6509(8) 0.0391(3) 0.0285(18) Uani 0.5 1 d . . P A 2
H7' H -0.189715 0.617173 0.068298 0.034 Uiso 0.5 1 calc R U P A 2
C9 C 0.090(3) 1.01(3) 0.500000 0.22(7) Uiso 0.125 2 d DS . P C 1
H9A H 0.137828 1.086648 0.500000 0.259 Uiso 0.0625 1 calc R U P C -1
H9B H 0.150832 0.938730 0.500000 0.259 Uiso 0.0625 1 calc R U P C -1
Cl3 Cl 0.000000 1.000000 0.44617(19) 0.252(9) Uiso 0.5 4 d DS . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 2.095(12) 4_465 ?
Ni1 N1 2.095(12) 3_665 ?
Ni1 N1 2.095(12) 2_575 ?
Ni1 N1 2.095(12) . ?
Ni1 Cl1 2.277(14) . ?
Ni1 Co2 2.731(13) . ?
Co2 N2 1.981(5) . ?
Co2 N2 1.981(5) 3_665 ?
Co2 N2 1.981(5) 2_575 ?
Co2 N2 1.981(5) 4_465 ?
Co2 Co3 2.105(9) . ?
Pd1 N1' 2.095(11) . ?
Pd1 N1' 2.095(11) 4_465 ?
Pd1 N1' 2.095(11) 3_665 ?
Pd1 N1' 2.095(11) 2_575 ?
Pd1 Pt1 2.175(7) . ?
Pd1 Cl2 2.905(12) . ?
Pt1 N2' 1.972(5) 2_575 ?
Pt1 N2' 1.972(5) 4_465 ?
Pt1 N2' 1.972(5) 3_665 ?
Pt1 N2' 1.972(5) . ?
Pt1 Co3 2.376(3) . ?
Co3 N3 1.944(3) . ?
Co3 N3 1.944(3) 9_575 ?
Co3 N3 1.944(3) 11_465 ?
Co3 N3 1.944(3) 3_665 ?
N3 C6' 1.277(6) 10 ?
N3 C6' 1.277(6) . ?
N3 C6 1.467(7) . ?
N3 C6 1.467(7) 10 ?
C8 C7' 1.296(9) 10 ?
C8 C7' 1.296(9) . ?
C8 C7 1.461(9) 10 ?
C8 C7 1.461(9) . ?
N1 C1 1.32(3) . ?
N1 C5 1.353(13) . ?
N2 C5 1.364(7) . ?
N2 C6 1.369(8) . ?
C1 C2 1.36(3) . ?
C2 C3 1.36(3) . ?
C3 C4 1.338(17) . ?
C4 C5 1.412(9) . ?
C6 C7 1.399(12) . ?
N1' C5' 1.366(12) . ?
N1' C1' 1.41(3) . ?
N2' C6' 1.376(8) . ?
N2' C5' 1.375(7) 4_465 ?
C1' C2' 1.34(3) . ?
C2' C3' 1.47(3) . ?
C3' C4' 1.382(16) . ?
C4' C5' 1.404(9) . ?
C6' C7' 1.408(11) . ?
C6' C6' 2.040(12) 10 ?
C9 C9 1.35(2) 3_665 ?
C9 C9 1.35(2) 11_466 ?
C9 Cl3 1.740(7) . ?
C9 Cl3 1.740(7) 9_576 ?
C9 C9 1.91(3) 9_576 ?

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 Ni1 N1 164.2(7) 4_465 3_665 ?
N1 Ni1 N1 88.92(10) 4_465 2_575 ?
N1 Ni1 N1 88.92(10) 3_665 2_575 ?
N1 Ni1 N1 88.92(10) 4_465 . ?
N1 Ni1 N1 88.92(10) 3_665 . ?
N1 Ni1 N1 164.2(7) 2_575 . ?
N1 Ni1 Cl1 97.9(4) 4_465 . ?
N1 Ni1 Cl1 97.9(4) 3_665 . ?
N1 Ni1 Cl1 97.9(4) 2_575 . ?
N1 Ni1 Cl1 97.9(4) . . ?
N1 Ni1 Co2 82.1(4) 4_465 . ?
N1 Ni1 Co2 82.1(4) 3_665 . ?
N1 Ni1 Co2 82.1(4) 2_575 . ?
N1 Ni1 Co2 82.1(4) . . ?
Cl1 Ni1 Co2 180.0 . . ?
N2 Co2 N2 89.20(7) . 3_665 ?
N2 Co2 N2 166.5(6) . 2_575 ?
N2 Co2 N2 89.20(7) 3_665 2_575 ?
N2 Co2 N2 89.20(7) . 4_465 ?
N2 Co2 N2 166.5(6) 3_665 4_465 ?
N2 Co2 N2 89.20(7) 2_575 4_465 ?
N2 Co2 Co3 96.8(3) . . ?
N2 Co2 Co3 96.8(3) 3_665 . ?
N2 Co2 Co3 96.8(3) 2_575 . ?
N2 Co2 Co3 96.8(3) 4_465 . ?
N2 Co2 Ni1 83.2(3) . . ?
N2 Co2 Ni1 83.2(3) 3_665 . ?
N2 Co2 Ni1 83.2(3) 2_575 . ?
N2 Co2 Ni1 83.2(3) 4_465 . ?
Co3 Co2 Ni1 180.0 . . ?
N1' Pd1 N1' 89.39(7) . 3_665 ?
N1' Pd1 N1' 168.2(7) 4_465 3_665 ?
N1' Pd1 N1' 168.2(7) . 2_575 ?
N1' Pd1 N1' 89.39(7) 4_465 2_575 ?
N1' Pd1 N1' 89.39(7) 3_665 2_575 ?
N1' Pd1 Pt1 84.1(3) . . ?
N1' Pd1 Pt1 84.1(3) 4_465 . ?
N1' Pd1 Pt1 84.1(3) 3_665 . ?
N1' Pd1 Pt1 84.1(3) 2_575 . ?
N1' Pd1 Cl2 95.9(3) . . ?
N1' Pd1 Cl2 95.9(3) 4_465 . ?
N1' Pd1 Cl2 95.9(3) 3_665 . ?
N1' Pd1 Cl2 95.9(3) 2_575 . ?
Pt1 Pd1 Cl2 180.0 . . ?
N2' Pt1 N2' 88.92(4) 2_575 4_465 ?
N2' Pt1 N2' 88.92(4) 2_575 3_665 ?
N2' Pt1 N2' 164.2(3) 4_465 3_665 ?
N2' Pt1 N2' 164.2(3) 2_575 . ?
N2' Pt1 N2' 88.92(4) 4_465 . ?
N2' Pt1 N2' 88.92(4) 3_665 . ?
N2' Pt1 Pd1 97.91(16) 2_575 . ?
N2' Pt1 Pd1 97.91(16) 4_465 . ?
N2' Pt1 Pd1 97.91(16) 3_665 . ?
N2' Pt1 Pd1 97.90(16) . . ?
N2' Pt1 Co3 82.09(16) 2_575 . ?
N2' Pt1 Co3 82.09(16) 4_465 . ?
N2' Pt1 Co3 82.09(16) 3_665 . ?
N2' Pt1 Co3 82.10(16) . . ?
Pd1 Pt1 Co3 180.0 . . ?
N3 Co3 N3 180.0 . 9_575 ?
N3 Co3 N3 90.0 . 11_465 ?
N3 Co3 N3 90.0 9_575 11_465 ?
N3 Co3 N3 90.0 . 3_665 ?
N3 Co3 N3 90.0 9_575 3_665 ?
N3 Co3 N3 180.0 11_465 3_665 ?
N3 Co3 Co2 90.0 . 9_575 ?
N3 Co3 Co2 90.0 9_575 9_575 ?
N3 Co3 Co2 90.0 11_465 9_575 ?
N3 Co3 Co2 90.0 3_665 9_575 ?
N3 Co3 Co2 90.0 . . ?
N3 Co3 Co2 90.0 9_575 . ?
N3 Co3 Co2 90.0 11_465 . ?
N3 Co3 Co2 90.0 3_665 . ?
Co2 Co3 Co2 180.0 9_575 . ?
N3 Co3 Pt1 90.0 . . ?
N3 Co3 Pt1 90.0 9_575 . ?
N3 Co3 Pt1 90.0 11_465 . ?
N3 Co3 Pt1 90.0 3_665 . ?
N3 Co3 Pt1 90.0 . 9_575 ?
N3 Co3 Pt1 90.0 9_575 9_575 ?
N3 Co3 Pt1 90.0 11_465 9_575 ?
N3 Co3 Pt1 90.0 3_665 9_575 ?
Co2 Co3 Pt1 0.0 9_575 9_575 ?
Co2 Co3 Pt1 180.0 . 9_575 ?
C6' N3 C6' 106.0(6) 10 . ?
C6 N3 C6 116.7(6) . 10 ?
C6' N3 Co3 122.3(3) 10 . ?
C6' N3 Co3 122.3(3) . . ?
C6 N3 Co3 117.7(3) . . ?
C6 N3 Co3 117.7(3) 10 . ?
C7' C8 C7' 109.1(8) 10 . ?
C7 C8 C7 119.4(8) 10 . ?
C1 N1 C5 119.2(13) . . ?
C1 N1 Ni1 115.9(12) . . ?
C5 N1 Ni1 124.3(8) . . ?
C5 N2 C6 123.7(6) . . ?
C5 N2 Co2 124.7(5) . . ?
C6 N2 Co2 111.1(5) . . ?
N1 C1 C2 122(2) . . ?
C3 C2 C1 120.5(19) . . ?
C4 C3 C2 118.0(15) . . ?
C3 C4 C5 120.7(9) . . ?
N1 C5 N2 116.2(7) . . ?
N1 C5 C4 119.3(7) . . ?
N2 C5 C4 124.2(6) . . ?
N2 C6 C7 123.8(6) . . ?
N2 C6 N3 118.0(5) . . ?
C7 C6 N3 118.2(6) . . ?
C6 C7 C8 117.0(7) . . ?
C5' N1' C1' 119.7(13) . . ?
C5' N1' Pd1 121.8(7) . . ?
C1' N1' Pd1 118.1(12) . . ?
C6' N2' Pt1 124.5(4) . . ?
C5' N2' Pt1 112.5(4) 4_465 . ?
C2' C1' N1' 125(2) . . ?
C1' C2' C3' 114(2) . . ?
C4' C3' C2' 121.7(14) . . ?
C3' C4' C5' 120.1(8) . . ?
N1' C5' N2' 116.5(6) . 3_665 ?
N1' C5' C4' 119.0(7) . . ?
N2' C5' C4' 124.5(5) 3_665 . ?
N3 C6' N2' 112.7(5) . . ?
N3 C6' C7' 122.6(6) . . ?
N2' C6' C7' 124.3(6) . . ?
N3 C6' C6' 37.0(3) . 10 ?
C8 C7' C6' 120.6(7) . . ?
C9 C9 C9 89.997(17) 3_665 11_466 ?
C9 C9 Cl3 67.1(3) 3_665 . ?
C9 C9 Cl3 67.1(3) 11_466 . ?
C9 C9 Cl3 67.1(3) 3_665 9_576 ?
C9 C9 Cl3 67.1(3) 11_466 9_576 ?
Cl3 C9 Cl3 113.3(10) . 9_576 ?
C9 C9 C9 45.00(6) 3_665 9_576 ?
C9 C9 C9 45.00(5) 11_466 9_576 ?
Cl3 C9 C9 56.6(5) . 9_576 ?
Cl3 C9 C9 56.6(5) 9_576 9_576 ?
C9 Cl3 C9 66.7(10) 3_665 11_466 ?
C9 Cl3 C9 45.8(6) 3_665 9_576 ?
C9 Cl3 C9 45.8(6) 11_466 9_576 ?
C9 Cl3 C9 45.8(6) 3_665 . ?
C9 Cl3 C9 45.8(6) 11_466 . ?
C9 Cl3 C9 66.7(10) 9_576 . ?

_refine_diff_density_max         1.707
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.110

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ic15737
_database_code_depnum_ccdc_archive 'CCDC 1966622'
loop_
_audit_author_name
_audit_author_address
'Gene-Hsiang Lee'
;National Taiwan Univerisity
Taiwan
;
_audit_update_record             
;
2019-11-19 deposited with the CCDC.	2020-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        CoPdCo3(tpda)4Cl2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C63 H50 Cl8 Co4 N20 Pd'
_chemical_formula_weight         1712.95

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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   20.0796(2)
_cell_length_b                   15.9485(2)
_cell_length_c                   21.4276(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.4299(7)
_cell_angle_gamma                90
_cell_volume                     6510.02(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    36217
_cell_measurement_theta_min      1.07
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            red-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_F_000             3432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.657
_shelx_estimated_absorpt_T_min   0.712
_shelx_estimated_absorpt_T_max   0.733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_T_max  0.733
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36214
_diffrn_reflns_av_unetI/netI     0.0747
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.623
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14909
_reflns_number_gt                9471
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'NONIUS COLLECT'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0499P)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         14909
_refine_ls_number_parameters     873
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1122
_refine_ls_wR_factor_gt          0.0999
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.078
_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
M2 Pd 0.15617(2) 0.20810(2) 0.35641(2) 0.01891(9) Uani 0.8764(17) 1 d . . P A 1
M4 Co 0.38312(2) 0.24738(3) 0.36028(2) 0.02136(15) Uani 0.8764(17) 1 d . . P A
1
M4' Co 0.15617(2) 0.20810(2) 0.35641(2) 0.01891(9) Uani 0.1236(17) 1 d . . P A
2
M2' Pd 0.38312(2) 0.24738(3) 0.36028(2) 0.02136(15) Uani 0.1236(17) 1 d . . P A
2
Co1 Co 0.03547(2) 0.17898(3) 0.35608(2) 0.02503(13) Uani 1 1 d . . . . .
Co3 Co 0.27156(2) 0.22826(3) 0.35704(2) 0.01757(11) Uani 1 1 d . . . . .
Co5 Co 0.49312(2) 0.26611(3) 0.35338(2) 0.02265(12) Uani 1 1 d . . . . .
Cl1 Cl -0.07995(4) 0.15386(6) 0.35602(5) 0.0322(2) Uani 1 1 d . . . . .
Cl2 Cl 0.60976(5) 0.29093(7) 0.34601(5) 0.0334(2) Uani 1 1 d . . . . .
N1 N 0.01454(14) 0.18568(19) 0.25165(14) 0.0249(7) Uani 1 1 d . . . . .
N2 N 0.13292(14) 0.17611(18) 0.26166(13) 0.0208(7) Uani 1 1 d . . . . .
N3 N 0.25221(14) 0.15939(18) 0.27829(13) 0.0193(7) Uani 1 1 d . . . . .
N4 N 0.37292(14) 0.14859(18) 0.30531(13) 0.0203(7) Uani 1 1 d . . . . .
N5 N 0.49378(14) 0.14373(19) 0.33805(13) 0.0220(7) Uani 1 1 d . . . . .
N6 N 0.08914(14) 0.17474(19) 0.45984(14) 0.0229(7) Uani 1 1 d . . . . .
N7 N 0.18805(14) 0.24250(18) 0.45055(13) 0.0193(6) Uani 1 1 d . . . . .
N8 N 0.28994(13) 0.29777(18) 0.43598(13) 0.0192(6) Uani 1 1 d . . . . .
N9 N 0.38952(14) 0.34446(18) 0.41376(13) 0.0201(7) Uani 1 1 d . . . . .
N10 N 0.47542(14) 0.38682(19) 0.37077(13) 0.0222(7) Uani 1 1 d . . . . .
N11 N 0.03923(14) 0.31470(19) 0.36641(14) 0.0245(7) Uani 1 1 d . . . . .
N12 N 0.13682(13) 0.32812(18) 0.33222(13) 0.0204(7) Uani 1 1 d . . . . .
N13 N 0.24055(13) 0.32931(18) 0.30491(13) 0.0197(7) Uani 1 1 d . . . . .
N14 N 0.34584(14) 0.31652(18) 0.28285(13) 0.0200(7) Uani 1 1 d . . . . .
N15 N 0.44502(14) 0.28047(18) 0.25822(14) 0.0221(7) Uani 1 1 d . . . . .
N16 N 0.06706(14) 0.05157(19) 0.34735(13) 0.0237(7) Uani 1 1 d . . . . .
N17 N 0.18478(14) 0.08923(18) 0.38099(14) 0.0224(7) Uani 1 1 d . . . . .
N18 N 0.30265(14) 0.12821(18) 0.41072(13) 0.0211(7) Uani 1 1 d . . . . .
N19 N 0.41651(14) 0.17765(18) 0.43621(14) 0.0205(7) Uani 1 1 d . . . . .
N20 N 0.52327(14) 0.24076(19) 0.44955(14) 0.0237(7) Uani 1 1 d . . . . .
C1 C -0.05373(18) 0.1938(2) 0.21313(19) 0.0296(9) Uani 1 1 d . . . . .
H1 H -0.0891 0.1930 0.2339 0.035 Uiso 1 1 calc R U . . .
C2 C -0.07410(19) 0.2030(3) 0.14601(19) 0.0350(10) Uani 1 1 d . . . . .
H2 H -0.1224 0.2069 0.1210 0.042 Uiso 1 1 calc R U . . .
C3 C -0.02264(19) 0.2065(2) 0.11534(19) 0.0308(9) Uani 1 1 d . . . . .
H3 H -0.0350 0.2157 0.0693 0.037 Uiso 1 1 calc R U . . .
C4 C 0.04604(19) 0.1966(2) 0.15254(17) 0.0283(9) Uani 1 1 d . . . . .
H4 H 0.0816 0.1977 0.1320 0.034 Uiso 1 1 calc R U . . .
C5 C 0.06453(17) 0.1846(2) 0.22106(17) 0.0237(8) Uani 1 1 d . . . . .
C6 C 0.18501(18) 0.1407(2) 0.24099(16) 0.0220(8) Uani 1 1 d . . . . .
C7 C 0.17274(19) 0.0840(2) 0.18870(17) 0.0264(9) Uani 1 1 d . . . . .
H7 H 0.1263 0.0669 0.1650 0.032 Uiso 1 1 calc R U . . .
C8 C 0.22941(19) 0.0534(2) 0.17220(17) 0.0277(9) Uani 1 1 d . . . . .
H8 H 0.2215 0.0168 0.1356 0.033 Uiso 1 1 calc R U . . .
C9 C 0.29682(19) 0.0751(2) 0.20782(17) 0.0264(9) Uani 1 1 d . . . . .
H9 H 0.3353 0.0561 0.1948 0.032 Uiso 1 1 calc R U . . .
C10 C 0.30812(18) 0.1257(2) 0.26367(17) 0.0217(8) Uani 1 1 d . . . . .
C11 C 0.43209(18) 0.1011(2) 0.31417(16) 0.0226(8) Uani 1 1 d . . . . .
C12 C 0.43285(19) 0.0138(2) 0.30535(16) 0.0259(9) Uani 1 1 d . . . . .
H12 H 0.3899 -0.0161 0.2895 0.031 Uiso 1 1 calc R U . . .
C13 C 0.4952(2) -0.0282(2) 0.31942(17) 0.0309(9) Uani 1 1 d . . . . .
H13 H 0.4958 -0.0870 0.3123 0.037 Uiso 1 1 calc R U . . .
C14 C 0.5579(2) 0.0160(3) 0.34429(18) 0.0325(10) Uani 1 1 d . . . . .
H14 H 0.6019 -0.0118 0.3548 0.039 Uiso 1 1 calc R U . . .
C15 C 0.55434(19) 0.1002(2) 0.35317(17) 0.0283(9) Uani 1 1 d . . . . .
H15 H 0.5971 0.1301 0.3711 0.034 Uiso 1 1 calc R U . . .
C16 C 0.05556(18) 0.1348(2) 0.49665(18) 0.0299(9) Uani 1 1 d . . . . .
H16 H 0.0118 0.1091 0.4745 0.036 Uiso 1 1 calc R U . . .
C17 C 0.08027(19) 0.1286(3) 0.56383(19) 0.0329(10) Uani 1 1 d . . . . .
H17 H 0.0543 0.1005 0.5876 0.040 Uiso 1 1 calc R U . . .
C18 C 0.14475(18) 0.1653(2) 0.59569(18) 0.0301(9) Uani 1 1 d . . . . .
H18 H 0.1643 0.1617 0.6422 0.036 Uiso 1 1 calc R U . . .
C19 C 0.18013(18) 0.2065(2) 0.55974(17) 0.0282(9) Uani 1 1 d . . . . .
H19 H 0.2235 0.2332 0.5817 0.034 Uiso 1 1 calc R U . . .
C20 C 0.15299(17) 0.2099(2) 0.49072(17) 0.0219(8) Uani 1 1 d . . . . .
C21 C 0.24335(17) 0.2988(2) 0.47172(16) 0.0199(8) Uani 1 1 d . . . . .
C22 C 0.25156(18) 0.3574(2) 0.52163(16) 0.0235(8) Uani 1 1 d . . . . .
H22 H 0.2170 0.3624 0.5432 0.028 Uiso 1 1 calc R U . . .
C23 C 0.30976(18) 0.4081(2) 0.53964(17) 0.0267(9) Uani 1 1 d . . . . .
H23 H 0.3165 0.4462 0.5752 0.032 Uiso 1 1 calc R U . . .
C24 C 0.35854(18) 0.4043(2) 0.50668(16) 0.0255(9) Uani 1 1 d . . . . .
H24 H 0.4000 0.4373 0.5207 0.031 Uiso 1 1 calc R U . . .
C25 C 0.34617(17) 0.3510(2) 0.45212(16) 0.0221(8) Uani 1 1 d . . . . .
C26 C 0.42641(17) 0.4098(2) 0.39982(16) 0.0222(8) Uani 1 1 d . . . . .
C27 C 0.41345(18) 0.4951(2) 0.40676(17) 0.0272(9) Uani 1 1 d . . . . .
H27 H 0.3800 0.5112 0.4274 0.033 Uiso 1 1 calc R U . . .
C28 C 0.44872(19) 0.5556(3) 0.38390(19) 0.0338(10) Uani 1 1 d . . . . .
H28 H 0.4404 0.6134 0.3893 0.041 Uiso 1 1 calc R U . . .
C29 C 0.49694(19) 0.5307(3) 0.35265(18) 0.0336(10) Uani 1 1 d . . . . .
H29 H 0.5212 0.5712 0.3355 0.040 Uiso 1 1 calc R U . . .
C30 C 0.50848(18) 0.4473(2) 0.34724(17) 0.0265(9) Uani 1 1 d . . . . .
H30 H 0.5413 0.4306 0.3259 0.032 Uiso 1 1 calc R U . . .
C31 C -0.0068(2) 0.3483(3) 0.3935(2) 0.0364(10) Uani 1 1 d . . . . .
H31 H -0.0427 0.3130 0.3989 0.044 Uiso 1 1 calc R U . . .
C32 C -0.0052(2) 0.4304(3) 0.4140(2) 0.0469(12) Uani 1 1 d . . . . .
H32 H -0.0399 0.4514 0.4315 0.056 Uiso 1 1 calc R U . . .
C33 C 0.0482(2) 0.4812(3) 0.4083(2) 0.0430(11) Uani 1 1 d . . . . .
H33 H 0.0524 0.5373 0.4239 0.052 Uiso 1 1 calc R U . . .
C34 C 0.09505(19) 0.4498(2) 0.38003(18) 0.0308(9) Uani 1 1 d . . . . .
H34 H 0.1314 0.4847 0.3752 0.037 Uiso 1 1 calc R U . . .
C35 C 0.09007(17) 0.3665(2) 0.35797(17) 0.0244(8) Uani 1 1 d . . . . .
C36 C 0.17978(17) 0.3699(2) 0.30319(16) 0.0209(8) Uani 1 1 d . . . . .
C37 C 0.16369(18) 0.4468(2) 0.27044(16) 0.0249(8) Uani 1 1 d . . . . .
H37 H 0.1213 0.4749 0.2682 0.030 Uiso 1 1 calc R U . . .
C38 C 0.20944(18) 0.4819(2) 0.24141(17) 0.0259(8) Uani 1 1 d . . . . .
H38 H 0.1989 0.5346 0.2200 0.031 Uiso 1 1 calc R U . . .
C39 C 0.27105(17) 0.4401(2) 0.24350(16) 0.0227(8) Uani 1 1 d . . . . .
H39 H 0.3028 0.4641 0.2237 0.027 Uiso 1 1 calc R U . . .
C40 C 0.28548(17) 0.3631(2) 0.27480(16) 0.0201(8) Uani 1 1 d . . . . .
C41 C 0.37792(17) 0.3103(2) 0.23618(17) 0.0216(8) Uani 1 1 d . . . . .
C42 C 0.34602(18) 0.3238(2) 0.16844(17) 0.0265(9) Uani 1 1 d . . . . .
H42 H 0.3027 0.3530 0.1532 0.032 Uiso 1 1 calc R U . . .
C43 C 0.37743(19) 0.2946(2) 0.12441(18) 0.0285(9) Uani 1 1 d . . . . .
H43 H 0.3552 0.3017 0.0785 0.034 Uiso 1 1 calc R U . . .
C44 C 0.44205(19) 0.2546(2) 0.14759(18) 0.0290(9) Uani 1 1 d . . . . .
H44 H 0.4631 0.2301 0.1180 0.035 Uiso 1 1 calc R U . . .
C45 C 0.47464(19) 0.2514(2) 0.21403(18) 0.0269(9) Uani 1 1 d . . . . .
H45 H 0.5203 0.2276 0.2298 0.032 Uiso 1 1 calc R U . . .
C46 C 0.01642(18) -0.0061(3) 0.32036(17) 0.0293(9) Uani 1 1 d . . . . .
H46 H -0.0304 0.0072 0.3182 0.035 Uiso 1 1 calc R U . . .
C47 C 0.02822(19) -0.0812(2) 0.29631(17) 0.0301(9) Uani 1 1 d . . . . .
H47 H -0.0089 -0.1202 0.2796 0.036 Uiso 1 1 calc R U . . .
C48 C 0.0959(2) -0.1000(2) 0.29666(18) 0.0313(9) Uani 1 1 d . . . . .
H48 H 0.1052 -0.1503 0.2772 0.038 Uiso 1 1 calc R U . . .
C49 C 0.14888(19) -0.0447(2) 0.32551(17) 0.0280(9) Uani 1 1 d . . . . .
H49 H 0.1956 -0.0571 0.3270 0.034 Uiso 1 1 calc R U . . .
C50 C 0.13428(18) 0.0298(2) 0.35274(16) 0.0223(8) Uani 1 1 d . . . . .
C51 C 0.25397(17) 0.0683(2) 0.41196(16) 0.0206(8) Uani 1 1 d . . . . .
C52 C 0.27475(18) -0.0066(2) 0.44579(17) 0.0269(9) Uani 1 1 d . . . . .
H52 H 0.2407 -0.0471 0.4474 0.032 Uiso 1 1 calc R U . . .
C53 C 0.34477(18) -0.0215(2) 0.47688(17) 0.0273(9) Uani 1 1 d . . . . .
H53 H 0.3592 -0.0727 0.4998 0.033 Uiso 1 1 calc R U . . .
C54 C 0.39446(18) 0.0380(2) 0.47500(17) 0.0264(9) Uani 1 1 d . . . . .
H54 H 0.4430 0.0268 0.4953 0.032 Uiso 1 1 calc R U . . .
C55 C 0.37308(17) 0.1140(2) 0.44337(16) 0.0209(8) Uani 1 1 d . . . . .
C56 C 0.48366(17) 0.1910(2) 0.47643(17) 0.0218(8) Uani 1 1 d . . . . .
C57 C 0.51228(18) 0.1639(2) 0.54192(16) 0.0254(9) Uani 1 1 d . . . . .
H57 H 0.4859 0.1273 0.5601 0.030 Uiso 1 1 calc R U . . .
C58 C 0.57729(18) 0.1893(3) 0.57974(18) 0.0302(9) Uani 1 1 d . . . . .
H58 H 0.5965 0.1699 0.6237 0.036 Uiso 1 1 calc R U . . .
C59 C 0.61548(19) 0.2442(3) 0.55321(18) 0.0319(10) Uani 1 1 d . . . . .
H59 H 0.6602 0.2645 0.5790 0.038 Uiso 1 1 calc R U . . .
C60 C 0.58631(18) 0.2679(2) 0.48848(18) 0.0288(9) Uani 1 1 d . . . . .
H60 H 0.6120 0.3054 0.4703 0.035 Uiso 1 1 calc R U . . .
C61 C 0.2312(2) 0.6791(3) 0.5236(2) 0.0603(14) Uani 1 1 d . . . . .
H61A H 0.2744 0.6849 0.5616 0.072 Uiso 1 1 calc R U . . .
H61B H 0.2196 0.7349 0.5027 0.072 Uiso 1 1 calc R U . . .
Cl3 Cl 0.24683(6) 0.60835(9) 0.46659(7) 0.0670(4) Uani 1 1 d . . . . .
Cl4 Cl 0.16326(7) 0.64663(11) 0.55137(7) 0.0851(5) Uani 1 1 d . . . . .
C62 C 0.8301(2) 0.4470(3) 0.9508(2) 0.0402(11) Uani 1 1 d . . . . .
H62A H 0.8584 0.4546 0.9208 0.048 Uiso 1 1 calc R U . . .
H62B H 0.8198 0.5032 0.9651 0.048 Uiso 1 1 calc R U . . .
Cl5 Cl 0.87896(5) 0.38891(8) 1.02003(5) 0.0483(3) Uani 1 1 d . . . . .
Cl6 Cl 0.75042(5) 0.39685(8) 0.90785(5) 0.0523(3) Uani 1 1 d . . . . .
C63 C 0.7411(2) 0.2449(3) 0.2770(2) 0.0529(13) Uani 1 1 d D . . . .
H63A H 0.7268 0.2560 0.3163 0.064 Uiso 0.583(2) 1 calc R U P B 1
H63B H 0.7894 0.2219 0.2922 0.064 Uiso 0.583(2) 1 calc R U P B 1
H63C H 0.7806 0.2270 0.3156 0.064 Uiso 0.417(2) 1 calc R U P B 2
H63D H 0.6966 0.2299 0.2847 0.064 Uiso 0.417(2) 1 calc R U P B 2
Cl7 Cl 0.7418(3) 0.3377(3) 0.2370(2) 0.1114(12) Uani 0.583(2) 1 d . U P B 1
Cl8 Cl 0.68259(14) 0.16646(17) 0.22640(11) 0.0830(7) Uani 0.583(2) 1 d D . P B
1
Cl7' Cl 0.7452(4) 0.3590(5) 0.2644(3) 0.1114(12) Uani 0.417(2) 1 d . . P B 2
Cl8' Cl 0.7463(2) 0.1963(2) 0.20665(16) 0.0830(7) Uani 0.417(2) 1 d . . P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
M2 N12 1.989(3) . ?
M2 N7 1.991(3) . ?
M2 N2 2.000(3) . ?
M2 N17 2.003(3) . ?
M2 Co3 2.3350(5) . ?
M2 Co1 2.4655(5) . ?
M4 N9 1.906(3) . ?
M4 N19 1.909(3) . ?
M4 N14 1.935(3) . ?
M4 N4 1.939(3) . ?
M4 Co3 2.2399(6) . ?
M4 Co5 2.2796(6) . ?
M4' N12 1.989(3) . ?
M4' N7 1.991(3) . ?
M4' N2 2.000(3) . ?
M4' N17 2.003(3) . ?
M4' Co3 2.3350(5) . ?
M4' Co1 2.4655(5) . ?
M2' N9 1.906(3) . ?
M2' N19 1.909(3) . ?
M2' N14 1.935(3) . ?
M2' N4 1.939(3) . ?
M2' Co3 2.2399(6) . ?
M2' Co5 2.2796(6) . ?
Co1 N6 2.143(3) . ?
Co1 N1 2.145(3) . ?
Co1 N16 2.154(3) . ?
Co1 N11 2.175(3) . ?
Co1 Cl1 2.3516(10) . ?
Co3 N3 1.947(3) . ?
Co3 N13 1.947(3) . ?
Co3 N18 1.951(3) . ?
Co3 N8 1.957(3) . ?
Co5 N15 1.974(3) . ?
Co5 N5 1.980(3) . ?
Co5 N20 1.997(3) . ?
Co5 N10 2.014(3) . ?
Co5 Cl2 2.4291(10) . ?
N1 C5 1.361(4) . ?
N1 C1 1.365(4) . ?
N2 C6 1.379(4) . ?
N2 C5 1.380(4) . ?
N3 C6 1.366(4) . ?
N3 C10 1.367(4) . ?
N4 C11 1.371(4) . ?
N4 C10 1.374(4) . ?
N5 C15 1.348(4) . ?
N5 C11 1.363(4) . ?
N6 C16 1.349(4) . ?
N6 C20 1.364(4) . ?
N7 C20 1.374(4) . ?
N7 C21 1.388(4) . ?
N8 C25 1.367(4) . ?
N8 C21 1.384(4) . ?
N9 C26 1.365(4) . ?
N9 C25 1.377(4) . ?
N10 C30 1.355(4) . ?
N10 C26 1.370(4) . ?
N11 C31 1.348(4) . ?
N11 C35 1.368(4) . ?
N12 C35 1.374(4) . ?
N12 C36 1.384(4) . ?
N13 C36 1.372(4) . ?
N13 C40 1.374(4) . ?
N14 C41 1.354(4) . ?
N14 C40 1.385(4) . ?
N15 C45 1.350(4) . ?
N15 C41 1.365(4) . ?
N16 C46 1.357(4) . ?
N16 C50 1.363(4) . ?
N17 C51 1.378(4) . ?
N17 C50 1.380(4) . ?
N18 C51 1.373(4) . ?
N18 C55 1.384(4) . ?
N19 C56 1.368(4) . ?
N19 C55 1.378(4) . ?
N20 C60 1.348(4) . ?
N20 C56 1.373(4) . ?
C1 C2 1.373(5) . ?
C2 C3 1.390(5) . ?
C3 C4 1.367(5) . ?
C4 C5 1.409(5) . ?
C6 C7 1.400(5) . ?
C7 C8 1.383(5) . ?
C8 C9 1.371(5) . ?
C9 C10 1.401(5) . ?
C11 C12 1.405(5) . ?
C12 C13 1.367(5) . ?
C13 C14 1.393(5) . ?
C14 C15 1.361(5) . ?
C16 C17 1.370(5) . ?
C17 C18 1.387(5) . ?
C18 C19 1.370(5) . ?
C19 C20 1.406(5) . ?
C21 C22 1.390(5) . ?
C22 C23 1.372(5) . ?
C23 C24 1.378(5) . ?
C24 C25 1.403(5) . ?
C26 C27 1.401(5) . ?
C27 C28 1.376(5) . ?
C28 C29 1.398(5) . ?
C29 C30 1.362(5) . ?
C31 C32 1.379(6) . ?
C32 C33 1.380(5) . ?
C33 C34 1.364(5) . ?
C34 C35 1.404(5) . ?
C36 C37 1.399(5) . ?
C37 C38 1.380(5) . ?
C38 C39 1.393(5) . ?
C39 C40 1.386(5) . ?
C41 C42 1.406(5) . ?
C42 C43 1.371(5) . ?
C43 C44 1.389(5) . ?
C44 C45 1.367(5) . ?
C46 C47 1.355(5) . ?
C47 C48 1.389(5) . ?
C48 C49 1.369(5) . ?
C49 C50 1.395(5) . ?
C51 C52 1.391(5) . ?
C52 C53 1.373(5) . ?
C53 C54 1.386(5) . ?
C54 C55 1.388(5) . ?
C56 C57 1.406(5) . ?
C57 C58 1.363(5) . ?
C58 C59 1.397(5) . ?
C59 C60 1.377(5) . ?
C61 Cl4 1.730(5) . ?
C61 Cl3 1.763(5) . ?
C62 Cl5 1.761(4) . ?
C62 Cl6 1.764(4) . ?
C63 Cl7 1.711(6) . ?
C63 Cl8' 1.726(5) . ?
C63 Cl8 1.821(5) . ?
C63 Cl7' 1.844(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N12 M2 N7 88.43(12) . . ?
N12 M2 N2 90.99(12) . . ?
N7 M2 N2 174.78(11) . . ?
N12 M2 N17 174.72(11) . . ?
N7 M2 N17 91.20(12) . . ?
N2 M2 N17 88.90(12) . . ?
N12 M2 Co3 88.90(8) . . ?
N7 M2 Co3 87.46(8) . . ?
N2 M2 Co3 87.35(8) . . ?
N17 M2 Co3 85.82(8) . . ?
N12 M2 Co1 93.99(8) . . ?
N7 M2 Co1 93.19(8) . . ?
N2 M2 Co1 92.02(8) . . ?
N17 M2 Co1 91.29(8) . . ?
Co3 M2 Co1 177.05(2) . . ?
N9 M4 N19 91.26(12) . . ?
N9 M4 N14 89.25(12) . . ?
N19 M4 N14 177.90(11) . . ?
N9 M4 N4 177.90(11) . . ?
N19 M4 N4 89.17(12) . . ?
N14 M4 N4 90.24(12) . . ?
N9 M4 Co3 90.34(8) . . ?
N19 M4 Co3 91.46(8) . . ?
N14 M4 Co3 86.50(8) . . ?
N4 M4 Co3 87.59(8) . . ?
N9 M4 Co5 92.87(8) . . ?
N19 M4 Co5 92.59(8) . . ?
N14 M4 Co5 89.42(8) . . ?
N4 M4 Co5 89.17(8) . . ?
Co3 M4 Co5 174.78(3) . . ?
N12 M4' N7 88.43(12) . . ?
N12 M4' N2 90.99(12) . . ?
N7 M4' N2 174.78(11) . . ?
N12 M4' N17 174.72(11) . . ?
N7 M4' N17 91.20(12) . . ?
N2 M4' N17 88.90(12) . . ?
N12 M4' Co3 88.90(8) . . ?
N7 M4' Co3 87.46(8) . . ?
N2 M4' Co3 87.35(8) . . ?
N17 M4' Co3 85.82(8) . . ?
N12 M4' Co1 93.99(8) . . ?
N7 M4' Co1 93.19(8) . . ?
N2 M4' Co1 92.02(8) . . ?
N17 M4' Co1 91.29(8) . . ?
Co3 M4' Co1 177.05(2) . . ?
N9 M2' N19 91.26(12) . . ?
N9 M2' N14 89.25(12) . . ?
N19 M2' N14 177.90(11) . . ?
N9 M2' N4 177.90(11) . . ?
N19 M2' N4 89.17(12) . . ?
N14 M2' N4 90.24(12) . . ?
N9 M2' Co3 90.34(8) . . ?
N19 M2' Co3 91.46(8) . . ?
N14 M2' Co3 86.50(8) . . ?
N4 M2' Co3 87.59(8) . . ?
N9 M2' Co5 92.87(8) . . ?
N19 M2' Co5 92.59(8) . . ?
N14 M2' Co5 89.42(8) . . ?
N4 M2' Co5 89.17(8) . . ?
Co3 M2' Co5 174.78(3) . . ?
N6 Co1 N1 162.21(10) . . ?
N6 Co1 N16 89.71(11) . . ?
N1 Co1 N16 85.55(11) . . ?
N6 Co1 N11 86.33(11) . . ?
N1 Co1 N11 92.61(11) . . ?
N16 Co1 N11 161.07(11) . . ?
N6 Co1 Cl1 99.64(8) . . ?
N1 Co1 Cl1 98.04(8) . . ?
N16 Co1 Cl1 99.00(8) . . ?
N11 Co1 Cl1 99.91(8) . . ?
N6 Co1 M2 80.30(7) . . ?
N1 Co1 M2 82.06(7) . . ?
N16 Co1 M2 82.06(8) . . ?
N11 Co1 M2 79.03(7) . . ?
Cl1 Co1 M2 178.94(4) . . ?
N6 Co1 M4' 80.30(7) . . ?
N1 Co1 M4' 82.06(7) . . ?
N16 Co1 M4' 82.06(8) . . ?
N11 Co1 M4' 79.03(7) . . ?
Cl1 Co1 M4' 178.94(4) . . ?
N3 Co3 N13 91.70(11) . . ?
N3 Co3 N18 89.34(12) . . ?
N13 Co3 N18 178.93(11) . . ?
N3 Co3 N8 179.38(11) . . ?
N13 Co3 N8 88.04(11) . . ?
N18 Co3 N8 90.91(12) . . ?
N3 Co3 M4 91.56(8) . . ?
N13 Co3 M4 92.32(8) . . ?
N18 Co3 M4 87.86(8) . . ?
N8 Co3 M4 89.01(8) . . ?
N3 Co3 M2' 91.56(8) . . ?
N13 Co3 M2' 92.32(8) . . ?
N18 Co3 M2' 87.86(8) . . ?
N8 Co3 M2' 89.01(8) . . ?
N3 Co3 M4' 89.51(8) . . ?
N13 Co3 M4' 88.50(8) . . ?
N18 Co3 M4' 91.30(8) . . ?
N8 Co3 M4' 89.92(8) . . ?
M2' Co3 M4' 178.63(2) . . ?
N3 Co3 M2 89.51(8) . . ?
N13 Co3 M2 88.50(8) . . ?
N18 Co3 M2 91.30(8) . . ?
N8 Co3 M2 89.92(8) . . ?
M4 Co3 M2 178.63(2) . . ?
N15 Co5 N5 88.26(12) . . ?
N15 Co5 N20 168.23(12) . . ?
N5 Co5 N20 87.47(12) . . ?
N15 Co5 N10 91.31(12) . . ?
N5 Co5 N10 169.71(11) . . ?
N20 Co5 N10 90.93(12) . . ?
N15 Co5 M4 85.10(8) . . ?
N5 Co5 M4 86.50(8) . . ?
N20 Co5 M4 83.70(8) . . ?
N10 Co5 M4 83.22(8) . . ?
N15 Co5 M2' 85.10(8) . . ?
N5 Co5 M2' 86.50(8) . . ?
N20 Co5 M2' 83.70(8) . . ?
N10 Co5 M2' 83.22(8) . . ?
N15 Co5 Cl2 94.64(8) . . ?
N5 Co5 Cl2 95.32(8) . . ?
N20 Co5 Cl2 96.67(8) . . ?
N10 Co5 Cl2 94.96(8) . . ?
M4 Co5 Cl2 178.15(4) . . ?
M2' Co5 Cl2 178.15(4) . . ?
C5 N1 C1 117.6(3) . . ?
C5 N1 Co1 124.8(2) . . ?
C1 N1 Co1 117.6(2) . . ?
C6 N2 C5 122.8(3) . . ?
C6 N2 M2 118.2(2) . . ?
C5 N2 M2 118.8(2) . . ?
C6 N2 M4' 118.2(2) . . ?
C5 N2 M4' 118.8(2) . . ?
C6 N3 C10 120.7(3) . . ?
C6 N3 Co3 121.3(2) . . ?
C10 N3 Co3 117.8(2) . . ?
C11 N4 C10 123.0(3) . . ?
C11 N4 M4 116.4(2) . . ?
C10 N4 M4 120.4(2) . . ?
C11 N4 M2' 116.4(2) . . ?
C10 N4 M2' 120.4(2) . . ?
C15 N5 C11 118.5(3) . . ?
C15 N5 Co5 121.4(2) . . ?
C11 N5 Co5 120.1(2) . . ?
C16 N6 C20 118.5(3) . . ?
C16 N6 Co1 116.2(2) . . ?
C20 N6 Co1 125.3(2) . . ?
C20 N7 C21 123.7(3) . . ?
C20 N7 M4' 117.8(2) . . ?
C21 N7 M4' 118.5(2) . . ?
C20 N7 M2 117.8(2) . . ?
C21 N7 M2 118.5(2) . . ?
C25 N8 C21 120.1(3) . . ?
C25 N8 Co3 119.0(2) . . ?
C21 N8 Co3 120.6(2) . . ?
C26 N9 C25 124.2(3) . . ?
C26 N9 M4 115.3(2) . . ?
C25 N9 M4 119.0(2) . . ?
C26 N9 M2' 115.3(2) . . ?
C25 N9 M2' 119.0(2) . . ?
C30 N10 C26 119.0(3) . . ?
C30 N10 Co5 118.4(2) . . ?
C26 N10 Co5 122.3(2) . . ?
C31 N11 C35 117.3(3) . . ?
C31 N11 Co1 115.6(2) . . ?
C35 N11 Co1 126.2(2) . . ?
C35 N12 C36 124.6(3) . . ?
C35 N12 M4' 115.2(2) . . ?
C36 N12 M4' 118.9(2) . . ?
C35 N12 M2 115.2(2) . . ?
C36 N12 M2 118.9(2) . . ?
C36 N13 C40 120.9(3) . . ?
C36 N13 Co3 121.8(2) . . ?
C40 N13 Co3 117.1(2) . . ?
C41 N14 C40 123.3(3) . . ?
C41 N14 M4 116.5(2) . . ?
C40 N14 M4 119.9(2) . . ?
C41 N14 M2' 116.5(2) . . ?
C40 N14 M2' 119.9(2) . . ?
C45 N15 C41 118.9(3) . . ?
C45 N15 Co5 120.3(2) . . ?
C41 N15 Co5 120.3(2) . . ?
C46 N16 C50 116.9(3) . . ?
C46 N16 Co1 118.3(2) . . ?
C50 N16 Co1 123.0(2) . . ?
C51 N17 C50 122.3(3) . . ?
C51 N17 M2 121.2(2) . . ?
C50 N17 M2 115.1(2) . . ?
C51 N17 M4' 121.2(2) . . ?
C50 N17 M4' 115.1(2) . . ?
C51 N18 C55 119.7(3) . . ?
C51 N18 Co3 118.9(2) . . ?
C55 N18 Co3 121.2(2) . . ?
C56 N19 C55 125.2(3) . . ?
C56 N19 M4 117.2(2) . . ?
C55 N19 M4 117.4(2) . . ?
C56 N19 M2' 117.2(2) . . ?
C55 N19 M2' 117.4(2) . . ?
C60 N20 C56 118.8(3) . . ?
C60 N20 Co5 119.5(2) . . ?
C56 N20 Co5 121.6(2) . . ?
N1 C1 C2 123.6(3) . . ?
C1 C2 C3 118.7(3) . . ?
C4 C3 C2 118.9(4) . . ?
C3 C4 C5 120.6(3) . . ?
N1 C5 N2 115.8(3) . . ?
N1 C5 C4 120.6(3) . . ?
N2 C5 C4 123.5(3) . . ?
N3 C6 N2 115.6(3) . . ?
N3 C6 C7 120.0(3) . . ?
N2 C6 C7 124.2(3) . . ?
C8 C7 C6 118.8(3) . . ?
C9 C8 C7 121.1(3) . . ?
C8 C9 C10 119.0(3) . . ?
N3 C10 N4 115.1(3) . . ?
N3 C10 C9 119.9(3) . . ?
N4 C10 C9 124.9(3) . . ?
N5 C11 N4 114.9(3) . . ?
N5 C11 C12 119.8(3) . . ?
N4 C11 C12 125.1(3) . . ?
C13 C12 C11 120.3(4) . . ?
C12 C13 C14 119.3(4) . . ?
C15 C14 C13 118.2(4) . . ?
N5 C15 C14 123.8(4) . . ?
N6 C16 C17 124.5(3) . . ?
C16 C17 C18 117.3(3) . . ?
C19 C18 C17 119.7(4) . . ?
C18 C19 C20 120.8(3) . . ?
N6 C20 N7 116.2(3) . . ?
N6 C20 C19 119.1(3) . . ?
N7 C20 C19 124.6(3) . . ?
N8 C21 N7 115.0(3) . . ?
N8 C21 C22 119.8(3) . . ?
N7 C21 C22 125.1(3) . . ?
C23 C22 C21 119.7(3) . . ?
C22 C23 C24 120.7(3) . . ?
C23 C24 C25 119.1(3) . . ?
N8 C25 N9 115.4(3) . . ?
N8 C25 C24 120.1(3) . . ?
N9 C25 C24 124.4(3) . . ?
N9 C26 N10 114.3(3) . . ?
N9 C26 C27 125.9(3) . . ?
N10 C26 C27 119.5(3) . . ?
C28 C27 C26 120.6(3) . . ?
C27 C28 C29 118.9(4) . . ?
C30 C29 C28 118.7(4) . . ?
N10 C30 C29 123.2(3) . . ?
N11 C31 C32 124.4(4) . . ?
C31 C32 C33 118.0(4) . . ?
C34 C33 C32 119.2(4) . . ?
C33 C34 C35 120.7(4) . . ?
N11 C35 N12 114.7(3) . . ?
N11 C35 C34 120.2(3) . . ?
N12 C35 C34 124.9(3) . . ?
N13 C36 N12 115.9(3) . . ?
N13 C36 C37 119.3(3) . . ?
N12 C36 C37 124.7(3) . . ?
C38 C37 C36 120.0(3) . . ?
C37 C38 C39 120.1(3) . . ?
C40 C39 C38 119.2(3) . . ?
N13 C40 N14 114.2(3) . . ?
N13 C40 C39 120.5(3) . . ?
N14 C40 C39 125.2(3) . . ?
N14 C41 N15 114.7(3) . . ?
N14 C41 C42 125.7(3) . . ?
N15 C41 C42 119.2(3) . . ?
C43 C42 C41 120.0(3) . . ?
C42 C43 C44 119.4(3) . . ?
C45 C44 C43 118.4(3) . . ?
N15 C45 C44 123.1(3) . . ?
C47 C46 N16 124.3(3) . . ?
C46 C47 C48 118.5(4) . . ?
C49 C48 C47 118.9(4) . . ?
C48 C49 C50 120.1(4) . . ?
N16 C50 N17 115.6(3) . . ?
N16 C50 C49 121.0(3) . . ?
N17 C50 C49 123.1(3) . . ?
N18 C51 N17 116.0(3) . . ?
N18 C51 C52 120.6(3) . . ?
N17 C51 C52 123.3(3) . . ?
C53 C52 C51 119.6(3) . . ?
C52 C53 C54 120.2(3) . . ?
C53 C54 C55 119.8(3) . . ?
N19 C55 N18 113.8(3) . . ?
N19 C55 C54 126.0(3) . . ?
N18 C55 C54 119.9(3) . . ?
N19 C56 N20 114.3(3) . . ?
N19 C56 C57 126.3(3) . . ?
N20 C56 C57 119.2(3) . . ?
C58 C57 C56 121.0(3) . . ?
C57 C58 C59 119.4(3) . . ?
C60 C59 C58 117.9(3) . . ?
N20 C60 C59 123.5(3) . . ?
Cl4 C61 Cl3 112.3(3) . . ?
Cl5 C62 Cl6 111.9(2) . . ?
Cl7 C63 Cl8 113.8(3) . . ?
Cl8' C63 Cl7' 107.3(3) . . ?

_refine_diff_density_max         2.139
_refine_diff_density_min         -1.419
_refine_diff_density_rms         0.124

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ic15846
_database_code_depnum_ccdc_archive 'CCDC 1966623'
loop_
_audit_author_name
_audit_author_address
'Gene-Hsiang Lee'
;National Taiwan Univerisity
Taiwan
;
_audit_update_record             
;
2019-11-19 deposited with the CCDC.	2020-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        CoPtCo3(tpda)4Cl2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C63 H50 Cl8 Co4 N20 Pt'
_chemical_formula_weight         1801.64

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'
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                   20.0753(3)
_cell_length_b                   15.9501(2)
_cell_length_c                   21.4567(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.4468(5)
_cell_angle_gamma                90
_cell_volume                     6517.48(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    38799
_cell_measurement_theta_min      1.07
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            red-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_F_000             3560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    3.524
_shelx_estimated_absorpt_T_min   0.498
_shelx_estimated_absorpt_T_max   0.511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_T_max  0.761
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38788
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.069
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14929
_reflns_number_gt                10839
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'NONIUS COLLECT'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0503P)²+5.3847P] 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         14929
_refine_ls_number_parameters     873
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.1067
_refine_ls_wR_factor_gt          0.0983
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.059
_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
M2 Pt 0.15613(2) 0.20733(2) 0.35610(2) 0.01964(7) Uani 0.9135(10) 1 d . . P A 1
M4 Co 0.38343(3) 0.24696(3) 0.35976(2) 0.0241(2) Uani 0.9135(10) 1 d . . P A 1
M4' Co 0.15613(2) 0.20733(2) 0.35610(2) 0.01964(7) Uani 0.0865(10) 1 d . . P A
2
M2' Pt 0.38343(3) 0.24696(3) 0.35976(2) 0.0241(2) Uani 0.0865(10) 1 d . . P A 2
Co1 Co 0.03668(3) 0.17854(4) 0.35565(3) 0.01892(14) Uani 1 1 d . . . . .
Co3 Co 0.27179(3) 0.22784(3) 0.35663(3) 0.01524(13) Uani 1 1 d . . . . .
Co5 Co 0.49308(3) 0.26585(4) 0.35369(3) 0.01873(14) Uani 1 1 d . . . . .
Cl1 Cl -0.07991(6) 0.15306(8) 0.35551(6) 0.0306(3) Uani 1 1 d . . . . .
Cl2 Cl 0.60956(6) 0.29062(8) 0.34626(6) 0.0305(3) Uani 1 1 d . . . . .
N1 N 0.01378(18) 0.1839(2) 0.25096(17) 0.0203(8) Uani 1 1 d . . . . .
N2 N 0.13238(18) 0.1754(2) 0.26141(17) 0.0194(8) Uani 1 1 d . . . . .
N3 N 0.25211(17) 0.1594(2) 0.27807(16) 0.0177(8) Uani 1 1 d . . . . .
N4 N 0.37291(17) 0.1491(2) 0.30481(16) 0.0171(8) Uani 1 1 d . . . . .
N5 N 0.49376(17) 0.1443(2) 0.33832(17) 0.0189(8) Uani 1 1 d . . . . .
N6 N 0.08838(18) 0.1748(2) 0.45977(17) 0.0213(8) Uani 1 1 d . . . . .
N7 N 0.18797(17) 0.2418(2) 0.45030(16) 0.0185(8) Uani 1 1 d . . . . .
N8 N 0.29027(17) 0.2965(2) 0.43577(16) 0.0167(8) Uani 1 1 d . . . . .
N9 N 0.38969(17) 0.3430(2) 0.41329(16) 0.0173(8) Uani 1 1 d . . . . .
N10 N 0.47571(17) 0.3857(2) 0.37063(17) 0.0192(8) Uani 1 1 d . . . . .
N11 N 0.03829(18) 0.3149(2) 0.36526(18) 0.0242(9) Uani 1 1 d . . . . .
N12 N 0.13679(18) 0.3278(2) 0.33202(17) 0.0192(8) Uani 1 1 d . . . . .
N13 N 0.24080(17) 0.3290(2) 0.30487(16) 0.0167(8) Uani 1 1 d . . . . .
N14 N 0.34595(17) 0.3165(2) 0.28327(17) 0.0165(8) Uani 1 1 d . . . . .
N15 N 0.44609(18) 0.2806(2) 0.25916(17) 0.0195(8) Uani 1 1 d . . . . .
N16 N 0.06730(18) 0.0502(2) 0.34737(17) 0.0201(8) Uani 1 1 d . . . . .
N17 N 0.18465(17) 0.0888(2) 0.38046(17) 0.0187(8) Uani 1 1 d . . . . .
N18 N 0.30295(17) 0.1273(2) 0.40987(16) 0.0169(8) Uani 1 1 d . . . . .
N19 N 0.41642(18) 0.1765(2) 0.43496(17) 0.0187(8) Uani 1 1 d . . . . .
N20 N 0.52316(18) 0.2405(2) 0.44922(17) 0.0191(8) Uani 1 1 d . . . . .
C1 C -0.0535(2) 0.1919(3) 0.2124(2) 0.0302(12) Uani 1 1 d . . . . .
H1 H -0.0890 0.1912 0.2331 0.036 Uiso 1 1 calc R U . . .
C2 C -0.0744(3) 0.2011(3) 0.1450(2) 0.0307(12) Uani 1 1 d . . . . .
H2 H -0.1227 0.2041 0.1199 0.037 Uiso 1 1 calc R U . . .
C3 C -0.0232(3) 0.2056(3) 0.1156(2) 0.0304(11) Uani 1 1 d . . . . .
H3 H -0.0354 0.2150 0.0696 0.037 Uiso 1 1 calc R U . . .
C4 C 0.0459(2) 0.1966(3) 0.1529(2) 0.0253(11) Uani 1 1 d . . . . .
H4 H 0.0815 0.1991 0.1325 0.030 Uiso 1 1 calc R U . . .
C5 C 0.0644(2) 0.1836(3) 0.2211(2) 0.0210(10) Uani 1 1 d . . . . .
C6 C 0.1850(2) 0.1409(3) 0.2405(2) 0.0204(10) Uani 1 1 d . . . . .
C7 C 0.1729(2) 0.0845(3) 0.1876(2) 0.0241(10) Uani 1 1 d . . . . .
H7 H 0.1265 0.0676 0.1637 0.029 Uiso 1 1 calc R U . . .
C8 C 0.2288(2) 0.0541(3) 0.1710(2) 0.0263(11) Uani 1 1 d . . . . .
H8 H 0.2208 0.0178 0.1342 0.032 Uiso 1 1 calc R U . . .
C9 C 0.2970(2) 0.0758(3) 0.2071(2) 0.0245(10) Uani 1 1 d . . . . .
H9 H 0.3354 0.0569 0.1939 0.029 Uiso 1 1 calc R U . . .
C10 C 0.3088(2) 0.1258(3) 0.2634(2) 0.0197(9) Uani 1 1 d . . . . .
C11 C 0.4319(2) 0.1012(3) 0.3138(2) 0.0199(10) Uani 1 1 d . . . . .
C12 C 0.4328(2) 0.0141(3) 0.3043(2) 0.0251(10) Uani 1 1 d . . . . .
H12 H 0.3899 -0.0158 0.2873 0.030 Uiso 1 1 calc R U . . .
C13 C 0.4954(3) -0.0278(3) 0.3195(2) 0.0288(11) Uani 1 1 d . . . . .
H13 H 0.4963 -0.0866 0.3127 0.035 Uiso 1 1 calc R U . . .
C14 C 0.5577(2) 0.0166(3) 0.3449(2) 0.0291(11) Uani 1 1 d . . . . .
H14 H 0.6017 -0.0113 0.3556 0.035 Uiso 1 1 calc R U . . .
C15 C 0.5547(2) 0.1006(3) 0.3541(2) 0.0253(10) Uani 1 1 d . . . . .
H15 H 0.5975 0.1302 0.3726 0.030 Uiso 1 1 calc R U . . .
C16 C 0.0549(2) 0.1353(3) 0.4963(2) 0.0278(11) Uani 1 1 d . . . . .
H16 H 0.0108 0.1101 0.4742 0.033 Uiso 1 1 calc R U . . .
C17 C 0.0800(2) 0.1289(3) 0.5636(2) 0.0298(11) Uani 1 1 d . . . . .
H17 H 0.0541 0.1005 0.5873 0.036 Uiso 1 1 calc R U . . .
C18 C 0.1445(2) 0.1654(3) 0.5958(2) 0.0293(11) Uani 1 1 d . . . . .
H18 H 0.1636 0.1625 0.6423 0.035 Uiso 1 1 calc R U . . .
C19 C 0.1808(2) 0.2058(3) 0.5598(2) 0.0257(10) Uani 1 1 d . . . . .
H19 H 0.2249 0.2312 0.5815 0.031 Uiso 1 1 calc R U . . .
C20 C 0.1524(2) 0.2094(3) 0.4907(2) 0.0195(9) Uani 1 1 d . . . . .
C21 C 0.2439(2) 0.2974(3) 0.4712(2) 0.0171(9) Uani 1 1 d . . . . .
C22 C 0.2519(2) 0.3553(3) 0.5220(2) 0.0234(10) Uani 1 1 d . . . . .
H22 H 0.2175 0.3597 0.5437 0.028 Uiso 1 1 calc R U . . .
C23 C 0.3109(2) 0.4060(3) 0.5399(2) 0.0246(10) Uani 1 1 d . . . . .
H23 H 0.3180 0.4440 0.5755 0.030 Uiso 1 1 calc R U . . .
C24 C 0.3593(2) 0.4021(3) 0.5070(2) 0.0238(10) Uani 1 1 d . . . . .
H24 H 0.4010 0.4348 0.5212 0.029 Uiso 1 1 calc R U . . .
C25 C 0.3468(2) 0.3498(3) 0.4524(2) 0.0181(9) Uani 1 1 d . . . . .
C26 C 0.4270(2) 0.4086(3) 0.3997(2) 0.0205(10) Uani 1 1 d . . . . .
C27 C 0.4140(2) 0.4934(3) 0.4071(2) 0.0254(10) Uani 1 1 d . . . . .
H27 H 0.3807 0.5092 0.4281 0.031 Uiso 1 1 calc R U . . .
C28 C 0.4491(2) 0.5546(3) 0.3843(2) 0.0307(11) Uani 1 1 d . . . . .
H28 H 0.4406 0.6123 0.3898 0.037 Uiso 1 1 calc R U . . .
C29 C 0.4970(2) 0.5305(3) 0.3531(2) 0.0299(11) Uani 1 1 d . . . . .
H29 H 0.5210 0.5711 0.3358 0.036 Uiso 1 1 calc R U . . .
C30 C 0.5086(2) 0.4471(3) 0.3480(2) 0.0245(10) Uani 1 1 d . . . . .
H30 H 0.5419 0.4309 0.3273 0.029 Uiso 1 1 calc R U . . .
C31 C -0.0084(3) 0.3478(3) 0.3924(3) 0.0360(12) Uani 1 1 d . . . . .
H31 H -0.0442 0.3123 0.3976 0.043 Uiso 1 1 calc R U . . .
C32 C -0.0069(3) 0.4300(3) 0.4126(3) 0.0451(15) Uani 1 1 d . . . . .
H32 H -0.0416 0.4510 0.4300 0.054 Uiso 1 1 calc R U . . .
C33 C 0.0471(3) 0.4814(3) 0.4070(3) 0.0395(13) Uani 1 1 d . . . . .
H33 H 0.0508 0.5377 0.4221 0.047 Uiso 1 1 calc R U . . .
C34 C 0.0948(2) 0.4495(3) 0.3795(2) 0.0283(11) Uani 1 1 d . . . . .
H34 H 0.1317 0.4842 0.3755 0.034 Uiso 1 1 calc R U . . .
C35 C 0.0898(2) 0.3664(3) 0.3573(2) 0.0222(10) Uani 1 1 d . . . . .
C36 C 0.1801(2) 0.3699(3) 0.3035(2) 0.0177(9) Uani 1 1 d . . . . .
C37 C 0.1641(2) 0.4462(3) 0.2703(2) 0.0230(10) Uani 1 1 d . . . . .
H37 H 0.1215 0.4742 0.2675 0.028 Uiso 1 1 calc R U . . .
C38 C 0.2100(2) 0.4808(3) 0.2414(2) 0.0240(10) Uani 1 1 d . . . . .
H38 H 0.1992 0.5334 0.2197 0.029 Uiso 1 1 calc R U . . .
C39 C 0.2712(2) 0.4403(3) 0.2434(2) 0.0216(10) Uani 1 1 d . . . . .
H39 H 0.3029 0.4646 0.2237 0.026 Uiso 1 1 calc R U . . .
C40 C 0.2858(2) 0.3626(3) 0.2751(2) 0.0176(9) Uani 1 1 d . . . . .
C41 C 0.3788(2) 0.3108(3) 0.2367(2) 0.0187(9) Uani 1 1 d . . . . .
C42 C 0.3470(2) 0.3243(3) 0.1688(2) 0.0239(10) Uani 1 1 d . . . . .
H42 H 0.3037 0.3536 0.1534 0.029 Uiso 1 1 calc R U . . .
C43 C 0.3785(2) 0.2950(3) 0.1247(2) 0.0262(10) Uani 1 1 d . . . . .
H43 H 0.3566 0.3024 0.0789 0.031 Uiso 1 1 calc R U . . .
C44 C 0.4427(2) 0.2547(3) 0.1481(2) 0.0268(11) Uani 1 1 d . . . . .
H44 H 0.4635 0.2297 0.1186 0.032 Uiso 1 1 calc R U . . .
C45 C 0.4758(2) 0.2513(3) 0.2148(2) 0.0218(10) Uani 1 1 d . . . . .
H45 H 0.5214 0.2275 0.2305 0.026 Uiso 1 1 calc R U . . .
C46 C 0.0161(2) -0.0071(3) 0.3210(2) 0.0274(11) Uani 1 1 d . . . . .
H46 H -0.0306 0.0067 0.3192 0.033 Uiso 1 1 calc R U . . .
C47 C 0.0273(2) -0.0828(3) 0.2970(2) 0.0292(11) Uani 1 1 d . . . . .
H47 H -0.0101 -0.1216 0.2804 0.035 Uiso 1 1 calc R U . . .
C48 C 0.0953(3) -0.1018(3) 0.2976(2) 0.0301(11) Uani 1 1 d . . . . .
H48 H 0.1046 -0.1524 0.2786 0.036 Uiso 1 1 calc R U . . .
C49 C 0.1490(2) -0.0458(3) 0.3262(2) 0.0266(11) Uani 1 1 d . . . . .
H49 H 0.1957 -0.0581 0.3274 0.032 Uiso 1 1 calc R U . . .
C50 C 0.1344(2) 0.0286(3) 0.3532(2) 0.0200(10) Uani 1 1 d . . . . .
C51 C 0.2539(2) 0.0679(3) 0.4113(2) 0.0190(9) Uani 1 1 d . . . . .
C52 C 0.2748(2) -0.0072(3) 0.4454(2) 0.0236(10) Uani 1 1 d . . . . .
H52 H 0.2410 -0.0478 0.4476 0.028 Uiso 1 1 calc R U . . .
C53 C 0.3453(2) -0.0214(3) 0.4760(2) 0.0255(10) Uani 1 1 d . . . . .
H53 H 0.3600 -0.0730 0.4983 0.031 Uiso 1 1 calc R U . . .
C54 C 0.3948(2) 0.0379(3) 0.4747(2) 0.0216(10) Uani 1 1 d . . . . .
H54 H 0.4434 0.0273 0.4956 0.026 Uiso 1 1 calc R U . . .
C55 C 0.3730(2) 0.1131(3) 0.4427(2) 0.0173(9) Uani 1 1 d . . . . .
C56 C 0.4837(2) 0.1907(3) 0.4753(2) 0.0178(9) Uani 1 1 d . . . . .
C57 C 0.5118(2) 0.1634(3) 0.5410(2) 0.0231(10) Uani 1 1 d . . . . .
H57 H 0.4855 0.1263 0.5587 0.028 Uiso 1 1 calc R U . . .
C58 C 0.5765(2) 0.1899(3) 0.5793(2) 0.0271(11) Uani 1 1 d . . . . .
H58 H 0.5953 0.1714 0.6235 0.033 Uiso 1 1 calc R U . . .
C59 C 0.6146(2) 0.2443(3) 0.5528(2) 0.0306(11) Uani 1 1 d . . . . .
H59 H 0.6592 0.2646 0.5788 0.037 Uiso 1 1 calc R U . . .
C60 C 0.5863(2) 0.2680(3) 0.4882(2) 0.0275(11) Uani 1 1 d . . . . .
H60 H 0.6122 0.3054 0.4702 0.033 Uiso 1 1 calc R U . . .
C61 C 0.2308(3) 0.6787(4) 0.5227(3) 0.0585(18) Uani 1 1 d . . . . .
H61A H 0.2740 0.6858 0.5607 0.070 Uiso 1 1 calc R U . . .
H61B H 0.2188 0.7339 0.5009 0.070 Uiso 1 1 calc R U . . .
Cl3 Cl 0.24736(8) 0.60674(11) 0.46707(10) 0.0679(5) Uani 1 1 d . . . . .
Cl4 Cl 0.16317(9) 0.64639(15) 0.55064(10) 0.0862(6) Uani 1 1 d . . . . .
C62 C 0.8309(3) 0.4464(3) 0.9509(3) 0.0406(13) Uani 1 1 d . . . . .
H62A H 0.8595 0.4531 0.9211 0.049 Uiso 1 1 calc R U . . .
H62B H 0.8214 0.5030 0.9651 0.049 Uiso 1 1 calc R U . . .
Cl5 Cl 0.87863(7) 0.38814(10) 1.01992(7) 0.0474(4) Uani 1 1 d . . . . .
Cl6 Cl 0.75030(7) 0.39737(11) 0.90773(7) 0.0527(4) Uani 1 1 d . . . . .
C63 C 0.7412(3) 0.2448(4) 0.2771(3) 0.0513(16) Uani 1 1 d D . . . .
H63A H 0.7298 0.2508 0.3185 0.062 Uiso 0.598(3) 1 calc R U P B 1
H63B H 0.7901 0.2242 0.2885 0.062 Uiso 0.598(3) 1 calc R U P B 1
H63C H 0.7782 0.2235 0.3163 0.062 Uiso 0.402(3) 1 calc R U P B 2
H63D H 0.6948 0.2353 0.2829 0.062 Uiso 0.402(3) 1 calc R U P B 2
Cl7 Cl 0.7361(5) 0.3430(8) 0.2404(5) 0.120(2) Uani 0.598(3) 1 d . U P B 1
Cl8 Cl 0.68306(19) 0.1669(2) 0.22605(14) 0.0828(9) Uani 0.598(3) 1 d D . P B 1
Cl7' Cl 0.7542(8) 0.3539(14) 0.2642(8) 0.120(2) Uani 0.402(3) 1 d . . P B 2
Cl8' Cl 0.7458(3) 0.1963(3) 0.2070(2) 0.0828(9) Uani 0.402(3) 1 d . . P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
M2 N7 1.995(3) . ?
M2 N17 1.996(3) . ?
M2 N12 1.996(4) . ?
M2 N2 2.000(3) . ?
M2 Co3 2.3413(6) . ?
M2 Co1 2.4385(6) . ?
M4 N9 1.895(3) . ?
M4 N19 1.905(3) . ?
M4 N14 1.926(3) . ?
M4 N4 1.927(3) . ?
M4 Co3 2.2418(7) . ?
M4 Co5 2.2659(7) . ?
M4' N7 1.995(3) . ?
M4' N17 1.996(3) . ?
M4' N12 1.996(4) . ?
M4' N2 2.000(3) . ?
M4' Co3 2.3413(6) . ?
M4' Co1 2.4385(6) . ?
M2' N9 1.895(3) . ?
M2' N19 1.905(3) . ?
M2' N14 1.926(3) . ?
M2' N4 1.927(3) . ?
M2' Co3 2.2418(7) . ?
M2' Co5 2.2659(7) . ?
Co1 N6 2.146(4) . ?
Co1 N1 2.147(4) . ?
Co1 N16 2.161(4) . ?
Co1 N11 2.185(4) . ?
Co1 Cl1 2.3748(12) . ?
Co3 N3 1.941(3) . ?
Co3 N13 1.945(3) . ?
Co3 N18 1.954(3) . ?
Co3 N8 1.955(3) . ?
Co5 N15 1.962(4) . ?
Co5 N5 1.967(4) . ?
Co5 N20 1.987(3) . ?
Co5 N10 1.996(4) . ?
Co5 Cl2 2.4260(12) . ?
N1 C1 1.348(6) . ?
N1 C5 1.363(6) . ?
N2 C5 1.371(5) . ?
N2 C6 1.385(5) . ?
N3 C6 1.366(5) . ?
N3 C10 1.381(5) . ?
N4 C10 1.364(5) . ?
N4 C11 1.370(5) . ?
N5 C15 1.356(5) . ?
N5 C11 1.370(5) . ?
N6 C16 1.341(6) . ?
N6 C20 1.362(5) . ?
N7 C20 1.386(5) . ?
N7 C21 1.389(5) . ?
N8 C25 1.371(5) . ?
N8 C21 1.376(5) . ?
N9 C26 1.371(5) . ?
N9 C25 1.383(5) . ?
N10 C30 1.353(5) . ?
N10 C26 1.366(5) . ?
N11 C31 1.355(6) . ?
N11 C35 1.372(6) . ?
N12 C35 1.374(5) . ?
N12 C36 1.385(5) . ?
N13 C40 1.370(5) . ?
N13 C36 1.375(5) . ?
N14 C41 1.363(5) . ?
N14 C40 1.376(5) . ?
N15 C45 1.355(5) . ?
N15 C41 1.371(5) . ?
N16 C50 1.357(5) . ?
N16 C46 1.358(6) . ?
N17 C51 1.379(5) . ?
N17 C50 1.382(5) . ?
N18 C51 1.372(5) . ?
N18 C55 1.378(5) . ?
N19 C56 1.373(5) . ?
N19 C55 1.378(5) . ?
N20 C60 1.352(5) . ?
N20 C56 1.361(5) . ?
C1 C2 1.381(7) . ?
C2 C3 1.368(7) . ?
C3 C4 1.371(6) . ?
C4 C5 1.406(6) . ?
C6 C7 1.408(6) . ?
C7 C8 1.369(6) . ?
C8 C9 1.387(6) . ?
C9 C10 1.404(6) . ?
C11 C12 1.406(6) . ?
C12 C13 1.368(6) . ?
C13 C14 1.391(7) . ?
C14 C15 1.358(7) . ?
C16 C17 1.375(6) . ?
C17 C18 1.387(7) . ?
C18 C19 1.377(6) . ?
C19 C20 1.412(6) . ?
C21 C22 1.397(6) . ?
C22 C23 1.385(6) . ?
C23 C24 1.373(6) . ?
C24 C25 1.395(6) . ?
C26 C27 1.397(6) . ?
C27 C28 1.381(6) . ?
C28 C29 1.388(7) . ?
C29 C30 1.361(7) . ?
C31 C32 1.378(7) . ?
C32 C33 1.394(7) . ?
C33 C34 1.372(7) . ?
C34 C35 1.402(6) . ?
C36 C37 1.395(6) . ?
C37 C38 1.378(6) . ?
C38 C39 1.377(6) . ?
C39 C40 1.401(6) . ?
C41 C42 1.410(6) . ?
C42 C43 1.374(6) . ?
C43 C44 1.384(6) . ?
C44 C45 1.375(6) . ?
C46 C47 1.359(7) . ?
C47 C48 1.395(7) . ?
C48 C49 1.385(6) . ?
C49 C50 1.391(6) . ?
C51 C52 1.399(6) . ?
C52 C53 1.376(6) . ?
C53 C54 1.380(6) . ?
C54 C55 1.383(6) . ?
C56 C57 1.411(6) . ?
C57 C58 1.366(6) . ?
C58 C59 1.390(7) . ?
C59 C60 1.375(7) . ?
C61 Cl4 1.728(6) . ?
C61 Cl3 1.762(7) . ?
C62 Cl5 1.755(6) . ?
C62 Cl6 1.772(5) . ?
C63 Cl8' 1.720(8) . ?
C63 Cl7 1.742(13) . ?
C63 Cl7' 1.79(2) . ?
C63 Cl8 1.816(6) . ?

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
N7 M2 N17 91.28(14) . . ?
N7 M2 N12 88.31(14) . . ?
N17 M2 N12 174.68(14) . . ?
N7 M2 N2 175.09(14) . . ?
N17 M2 N2 88.96(15) . . ?
N12 M2 N2 91.01(15) . . ?
N7 M2 Co3 87.55(10) . . ?
N17 M2 Co3 85.94(10) . . ?
N12 M2 Co3 88.75(10) . . ?
N2 M2 Co3 87.58(10) . . ?
N7 M2 Co1 93.17(10) . . ?
N17 M2 Co1 91.32(10) . . ?
N12 M2 Co1 94.00(10) . . ?
N2 M2 Co1 91.72(10) . . ?
Co3 M2 Co1 177.18(2) . . ?
N9 M4 N19 91.43(15) . . ?
N9 M4 N14 89.07(14) . . ?
N19 M4 N14 177.48(14) . . ?
N9 M4 N4 177.60(14) . . ?
N19 M4 N4 88.93(15) . . ?
N14 M4 N4 90.47(15) . . ?
N9 M4 Co3 90.12(10) . . ?
N19 M4 Co3 91.22(11) . . ?
N14 M4 Co3 86.31(10) . . ?
N4 M4 Co3 87.50(10) . . ?
N9 M4 Co5 92.75(10) . . ?
N19 M4 Co5 92.49(11) . . ?
N14 M4 Co5 89.95(10) . . ?
N4 M4 Co5 89.60(10) . . ?
Co3 M4 Co5 175.24(3) . . ?
N7 M4' N17 91.28(14) . . ?
N7 M4' N12 88.31(14) . . ?
N17 M4' N12 174.68(14) . . ?
N7 M4' N2 175.09(14) . . ?
N17 M4' N2 88.96(15) . . ?
N12 M4' N2 91.01(15) . . ?
N7 M4' Co3 87.55(10) . . ?
N17 M4' Co3 85.94(10) . . ?
N12 M4' Co3 88.75(10) . . ?
N2 M4' Co3 87.58(10) . . ?
N7 M4' Co1 93.17(10) . . ?
N17 M4' Co1 91.32(10) . . ?
N12 M4' Co1 94.00(10) . . ?
N2 M4' Co1 91.72(10) . . ?
Co3 M4' Co1 177.18(2) . . ?
N9 M2' N19 91.43(15) . . ?
N9 M2' N14 89.07(14) . . ?
N19 M2' N14 177.48(14) . . ?
N9 M2' N4 177.60(14) . . ?
N19 M2' N4 88.93(15) . . ?
N14 M2' N4 90.47(15) . . ?
N9 M2' Co3 90.12(10) . . ?
N19 M2' Co3 91.22(11) . . ?
N14 M2' Co3 86.31(10) . . ?
N4 M2' Co3 87.50(10) . . ?
N9 M2' Co5 92.75(10) . . ?
N19 M2' Co5 92.49(11) . . ?
N14 M2' Co5 89.95(10) . . ?
N4 M2' Co5 89.60(10) . . ?
Co3 M2' Co5 175.24(3) . . ?
N6 Co1 N1 164.40(14) . . ?
N6 Co1 N16 90.15(13) . . ?
N1 Co1 N16 85.63(13) . . ?
N6 Co1 N11 86.66(14) . . ?
N1 Co1 N11 92.94(14) . . ?
N16 Co1 N11 162.77(13) . . ?
N6 Co1 Cl1 98.53(10) . . ?
N1 Co1 Cl1 96.93(10) . . ?
N16 Co1 Cl1 98.26(10) . . ?
N11 Co1 Cl1 98.95(10) . . ?
N6 Co1 M2 81.38(10) . . ?
N1 Co1 M2 83.19(10) . . ?
N16 Co1 M2 82.75(9) . . ?
N11 Co1 M2 80.04(10) . . ?
Cl1 Co1 M2 178.99(4) . . ?
N6 Co1 M4' 81.38(10) . . ?
N1 Co1 M4' 83.19(10) . . ?
N16 Co1 M4' 82.75(9) . . ?
N11 Co1 M4' 80.04(10) . . ?
Cl1 Co1 M4' 178.99(4) . . ?
N3 Co3 N13 91.71(14) . . ?
N3 Co3 N18 89.18(14) . . ?
N13 Co3 N18 179.09(14) . . ?
N3 Co3 N8 179.20(14) . . ?
N13 Co3 N8 88.26(14) . . ?
N18 Co3 N8 90.84(14) . . ?
N3 Co3 M4 91.68(10) . . ?
N13 Co3 M4 92.32(10) . . ?
N18 Co3 M4 87.83(10) . . ?
N8 Co3 M4 89.12(10) . . ?
N3 Co3 M2' 91.68(10) . . ?
N13 Co3 M2' 92.32(10) . . ?
N18 Co3 M2' 87.83(10) . . ?
N8 Co3 M2' 89.12(10) . . ?
N3 Co3 M4' 89.33(10) . . ?
N13 Co3 M4' 88.60(10) . . ?
N18 Co3 M4' 91.24(10) . . ?
N8 Co3 M4' 89.87(10) . . ?
M2' Co3 M4' 178.62(3) . . ?
N3 Co3 M2 89.33(10) . . ?
N13 Co3 M2 88.60(10) . . ?
N18 Co3 M2 91.24(10) . . ?
N8 Co3 M2 89.87(10) . . ?
M4 Co3 M2 178.62(3) . . ?
N15 Co5 N5 88.36(14) . . ?
N15 Co5 N20 168.80(14) . . ?
N5 Co5 N20 87.50(14) . . ?
N15 Co5 N10 91.08(14) . . ?
N5 Co5 N10 169.95(14) . . ?
N20 Co5 N10 91.18(14) . . ?
N15 Co5 M4 85.26(10) . . ?
N5 Co5 M4 86.38(10) . . ?
N20 Co5 M4 84.10(10) . . ?
N10 Co5 M4 83.57(10) . . ?
N15 Co5 M2' 85.26(10) . . ?
N5 Co5 M2' 86.38(10) . . ?
N20 Co5 M2' 84.10(10) . . ?
N10 Co5 M2' 83.57(10) . . ?
N15 Co5 Cl2 94.06(11) . . ?
N5 Co5 Cl2 95.25(10) . . ?
N20 Co5 Cl2 96.68(10) . . ?
N10 Co5 Cl2 94.80(10) . . ?
M4 Co5 Cl2 178.21(4) . . ?
M2' Co5 Cl2 178.21(4) . . ?
C1 N1 C5 117.6(4) . . ?
C1 N1 Co1 119.1(3) . . ?
C5 N1 Co1 123.2(3) . . ?
C5 N2 C6 122.8(4) . . ?
C5 N2 M4' 119.1(3) . . ?
C6 N2 M4' 118.0(3) . . ?
C5 N2 M2 119.1(3) . . ?
C6 N2 M2 118.0(3) . . ?
C6 N3 C10 120.8(4) . . ?
C6 N3 Co3 121.7(3) . . ?
C10 N3 Co3 117.4(3) . . ?
C10 N4 C11 122.4(4) . . ?
C10 N4 M2' 121.1(3) . . ?
C11 N4 M2' 116.2(3) . . ?
C10 N4 M4 121.1(3) . . ?
C11 N4 M4 116.2(3) . . ?
C15 N5 C11 118.4(4) . . ?
C15 N5 Co5 121.2(3) . . ?
C11 N5 Co5 120.3(3) . . ?
C16 N6 C20 118.4(4) . . ?
C16 N6 Co1 117.1(3) . . ?
C20 N6 Co1 124.5(3) . . ?
C20 N7 C21 124.1(3) . . ?
C20 N7 M4' 117.8(3) . . ?
C21 N7 M4' 118.1(3) . . ?
C20 N7 M2 117.8(3) . . ?
C21 N7 M2 118.1(3) . . ?
C25 N8 C21 120.0(3) . . ?
C25 N8 Co3 119.1(3) . . ?
C21 N8 Co3 120.7(3) . . ?
C26 N9 C25 123.8(4) . . ?
C26 N9 M4 115.1(3) . . ?
C25 N9 M4 119.7(3) . . ?
C26 N9 M2' 115.1(3) . . ?
C25 N9 M2' 119.7(3) . . ?
C30 N10 C26 118.0(4) . . ?
C30 N10 Co5 119.7(3) . . ?
C26 N10 Co5 122.1(3) . . ?
C31 N11 C35 118.2(4) . . ?
C31 N11 Co1 115.7(3) . . ?
C35 N11 Co1 125.0(3) . . ?
C35 N12 C36 124.3(4) . . ?
C35 N12 M4' 115.5(3) . . ?
C36 N12 M4' 118.9(3) . . ?
C35 N12 M2 115.5(3) . . ?
C36 N12 M2 118.9(3) . . ?
C40 N13 C36 121.0(4) . . ?
C40 N13 Co3 116.9(3) . . ?
C36 N13 Co3 121.8(3) . . ?
C41 N14 C40 123.4(3) . . ?
C41 N14 M4 115.9(3) . . ?
C40 N14 M4 120.4(3) . . ?
C41 N14 M2' 115.9(3) . . ?
C40 N14 M2' 120.4(3) . . ?
C45 N15 C41 118.6(4) . . ?
C45 N15 Co5 120.7(3) . . ?
C41 N15 Co5 120.2(3) . . ?
C50 N16 C46 117.8(4) . . ?
C50 N16 Co1 122.2(3) . . ?
C46 N16 Co1 118.3(3) . . ?
C51 N17 C50 121.7(4) . . ?
C51 N17 M2 121.1(3) . . ?
C50 N17 M2 115.9(3) . . ?
C51 N17 M4' 121.1(3) . . ?
C50 N17 M4' 115.9(3) . . ?
C51 N18 C55 120.0(3) . . ?
C51 N18 Co3 118.7(3) . . ?
C55 N18 Co3 121.3(3) . . ?
C56 N19 C55 125.4(4) . . ?
C56 N19 M4 116.4(3) . . ?
C55 N19 M4 118.1(3) . . ?
C56 N19 M2' 116.4(3) . . ?
C55 N19 M2' 118.1(3) . . ?
C60 N20 C56 119.3(4) . . ?
C60 N20 Co5 119.4(3) . . ?
C56 N20 Co5 121.1(3) . . ?
N1 C1 C2 124.4(5) . . ?
C3 C2 C1 117.8(4) . . ?
C2 C3 C4 119.6(5) . . ?
C3 C4 C5 120.6(4) . . ?
N1 C5 N2 116.4(4) . . ?
N1 C5 C4 119.8(4) . . ?
N2 C5 C4 123.6(4) . . ?
N3 C6 N2 115.7(4) . . ?
N3 C6 C7 120.0(4) . . ?
N2 C6 C7 124.2(4) . . ?
C8 C7 C6 119.4(4) . . ?
C7 C8 C9 120.8(4) . . ?
C8 C9 C10 119.3(4) . . ?
N4 C10 N3 114.9(4) . . ?
N4 C10 C9 125.6(4) . . ?
N3 C10 C9 119.4(4) . . ?
N5 C11 N4 114.4(4) . . ?
N5 C11 C12 120.0(4) . . ?
N4 C11 C12 125.5(4) . . ?
C13 C12 C11 120.1(4) . . ?
C12 C13 C14 119.3(4) . . ?
C15 C14 C13 119.0(4) . . ?
N5 C15 C14 123.3(4) . . ?
N6 C16 C17 124.3(4) . . ?
C16 C17 C18 117.8(4) . . ?
C19 C18 C17 119.6(4) . . ?
C18 C19 C20 119.8(4) . . ?
N6 C20 N7 116.1(4) . . ?
N6 C20 C19 120.0(4) . . ?
N7 C20 C19 123.7(4) . . ?
N8 C21 N7 115.7(4) . . ?
N8 C21 C22 120.4(4) . . ?
N7 C21 C22 123.7(4) . . ?
C23 C22 C21 118.7(4) . . ?
C24 C23 C22 120.9(4) . . ?
C23 C24 C25 119.4(4) . . ?
N8 C25 N9 114.7(4) . . ?
N8 C25 C24 120.2(4) . . ?
N9 C25 C24 125.0(4) . . ?
N10 C26 N9 114.3(4) . . ?
N10 C26 C27 119.9(4) . . ?
N9 C26 C27 125.5(4) . . ?
C28 C27 C26 120.6(4) . . ?
C27 C28 C29 119.0(5) . . ?
C30 C29 C28 118.1(4) . . ?
N10 C30 C29 124.4(4) . . ?
N11 C31 C32 123.7(5) . . ?
C31 C32 C33 118.2(5) . . ?
C34 C33 C32 119.1(5) . . ?
C33 C34 C35 120.7(5) . . ?
N11 C35 N12 114.8(4) . . ?
N11 C35 C34 120.0(4) . . ?
N12 C35 C34 125.0(4) . . ?
N13 C36 N12 115.9(4) . . ?
N13 C36 C37 119.0(4) . . ?
N12 C36 C37 125.0(4) . . ?
C38 C37 C36 120.1(4) . . ?
C39 C38 C37 121.0(4) . . ?
C38 C39 C40 118.5(4) . . ?
N13 C40 N14 114.4(4) . . ?
N13 C40 C39 120.4(4) . . ?
N14 C40 C39 125.0(4) . . ?
N14 C41 N15 114.7(4) . . ?
N14 C41 C42 125.6(4) . . ?
N15 C41 C42 119.3(4) . . ?
C43 C42 C41 120.2(4) . . ?
C42 C43 C44 119.1(4) . . ?
C45 C44 C43 118.9(4) . . ?
N15 C45 C44 122.8(4) . . ?
N16 C46 C47 124.1(4) . . ?
C46 C47 C48 117.9(4) . . ?
C49 C48 C47 119.1(4) . . ?
C48 C49 C50 119.8(4) . . ?
N16 C50 N17 115.6(4) . . ?
N16 C50 C49 120.8(4) . . ?
N17 C50 C49 123.2(4) . . ?
N18 C51 N17 116.4(4) . . ?
N18 C51 C52 120.3(4) . . ?
N17 C51 C52 123.3(4) . . ?
C53 C52 C51 118.9(4) . . ?
C52 C53 C54 121.1(4) . . ?
C53 C54 C55 119.2(4) . . ?
N18 C55 N19 113.6(4) . . ?
N18 C55 C54 120.5(4) . . ?
N19 C55 C54 125.6(4) . . ?
N20 C56 N19 115.0(4) . . ?
N20 C56 C57 119.3(4) . . ?
N19 C56 C57 125.6(4) . . ?
C58 C57 C56 120.6(4) . . ?
C57 C58 C59 119.2(4) . . ?
C60 C59 C58 118.6(4) . . ?
N20 C60 C59 122.8(4) . . ?
Cl4 C61 Cl3 112.2(4) . . ?
Cl5 C62 Cl6 111.8(3) . . ?
Cl8' C63 Cl7' 104.5(8) . . ?
Cl7 C63 Cl8 114.1(4) . . ?

_refine_diff_density_max         2.046
_refine_diff_density_min         -1.600
_refine_diff_density_rms         0.173

