#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:13:32 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179051 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/13/4301342.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4301342
loop_
_publ_author_name
'Shigeru Yamaguchi'
'Hiroshi Shinokubo'
'Atsuhiro Osuka'
_publ_section_title
;
Double Cleavage of sp2 C-H and sp3 C-H Bonds on One Metal Center:
DMF-Appended Cyclometalated Platinum(II) and -(IV) Porphyrins
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              795
_journal_page_last               797
_journal_paper_doi               10.1021/ic8019149
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C76 H92 N6 Ni O4 Pt'
_chemical_formula_weight         1407.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.141(5)
_cell_angle_beta                 100.801(5)
_cell_angle_gamma                93.685(5)
_cell_formula_units_Z            2
_cell_length_a                   11.816(5)
_cell_length_b                   17.236(5)
_cell_length_c                   19.442(5)
_cell_measurement_reflns_used    7233
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.85
_cell_measurement_theta_min      2.36
_cell_volume                     3475(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0713
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26029
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    2.334
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.119
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     898
_refine_ls_number_reflns         17068
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0553P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                14108
_reflns_number_total             17068
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8019149_si_002_4.cif
_cod_data_source_block           5Ni
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4301342
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0705(3) 0.3813(2) 0.0078(2) 0.0159(8) Uani 1 1 d . . .
C2 C 0.1204(3) 0.4390(2) -0.0190(2) 0.0179(8) Uani 1 1 d . . .
C3 C 0.1712(3) 0.5138(3) 0.0465(2) 0.0194(8) Uani 1 1 d . . .
H3 H 0.2060 0.5644 0.0476 0.023 Uiso 1 1 calc R . .
C4 C 0.1613(3) 0.5008(2) 0.1126(2) 0.0173(8) Uani 1 1 d . . .
C5 C 0.2216(3) 0.5553(2) 0.1898(2) 0.0181(8) Uani 1 1 d . . .
C6 C 0.2251(3) 0.5303(2) 0.2488(2) 0.0196(8) Uani 1 1 d . . .
C7 C 0.3108(4) 0.5700(3) 0.3226(2) 0.0252(9) Uani 1 1 d . . .
H7 H 0.3643 0.6205 0.3411 0.030 Uiso 1 1 calc R . .
C8 C 0.2990(4) 0.5208(3) 0.3593(2) 0.0241(9) Uani 1 1 d . . .
H8 H 0.3444 0.5295 0.4074 0.029 Uiso 1 1 calc R . .
C9 C 0.2028(3) 0.4516(3) 0.3104(2) 0.0194(8) Uani 1 1 d . . .
C10 C 0.1578(3) 0.3887(3) 0.3293(2) 0.0180(8) Uani 1 1 d . . .
C11 C 0.0530(3) 0.3338(2) 0.2863(2) 0.0164(8) Uani 1 1 d . . .
C12 C -0.0138(4) 0.2858(3) 0.3140(2) 0.0196(8) Uani 1 1 d . . .
H12 H 0.0117 0.2764 0.3576 0.023 Uiso 1 1 calc R . .
C13 C -0.1209(4) 0.2568(2) 0.2647(2) 0.0195(8) Uani 1 1 d . . .
H13 H -0.1841 0.2264 0.2698 0.023 Uiso 1 1 calc R . .
C14 C -0.1196(3) 0.2813(2) 0.2028(2) 0.0165(8) Uani 1 1 d . . .
C15 C -0.2082(3) 0.2583(2) 0.1365(2) 0.0153(7) Uani 1 1 d . . .
C16 C -0.1878(3) 0.2652(2) 0.0709(2) 0.0163(8) Uani 1 1 d . . .
C17 C -0.2630(3) 0.2213(2) -0.0061(2) 0.0194(8) Uani 1 1 d . . .
H17 H -0.3406 0.1958 -0.0190 0.023 Uiso 1 1 calc R . .
C18 C -0.1997(3) 0.2238(3) -0.0565(2) 0.0196(8) Uani 1 1 d . . .
H18 H -0.2244 0.1973 -0.1108 0.023 Uiso 1 1 calc R . .
C19 C -0.0877(3) 0.2747(2) -0.0111(2) 0.0166(8) Uani 1 1 d . . .
C20 C -0.0042(3) 0.3021(2) -0.0418(2) 0.0164(8) Uani 1 1 d . . .
C21 C 0.3004(3) 0.6362(2) 0.2070(2) 0.0192(8) Uani 1 1 d . . .
C22 C 0.3943(4) 0.6299(2) 0.1720(2) 0.0203(8) Uani 1 1 d . . .
H22 H 0.4040 0.5757 0.1360 0.024 Uiso 1 1 calc R . .
C23 C 0.4736(4) 0.7022(3) 0.1896(2) 0.0236(9) Uani 1 1 d . A .
C24 C 0.4567(4) 0.7820(3) 0.2440(3) 0.0255(9) Uani 1 1 d . . .
H24 H 0.5091 0.8312 0.2562 0.031 Uiso 1 1 calc R . .
C25 C 0.3651(4) 0.7916(3) 0.2810(2) 0.0221(9) Uani 1 1 d . . .
C26 C 0.2868(4) 0.7172(3) 0.2608(2) 0.0222(9) Uani 1 1 d . . .
H26 H 0.2238 0.7219 0.2839 0.027 Uiso 1 1 calc R . .
C27 C 0.5810(4) 0.6922(3) 0.1536(3) 0.0347(11) Uani 1 1 d D . .
C28 C 0.5777(10) 0.5987(5) 0.0896(6) 0.057(4) Uani 0.505(11) 1 d PD A 3
H28A H 0.6389 0.5987 0.0634 0.086 Uiso 0.505(11) 1 calc PR A 3
H28B H 0.5036 0.5794 0.0524 0.086 Uiso 0.505(11) 1 calc PR A 3
H28C H 0.5886 0.5602 0.1134 0.086 Uiso 0.505(11) 1 calc PR A 3
C29 C 0.6030(12) 0.7621(6) 0.1273(8) 0.057(4) Uani 0.505(11) 1 d PD A 3
H29A H 0.6003 0.8178 0.1683 0.086 Uiso 0.505(11) 1 calc PR A 3
H29B H 0.5440 0.7507 0.0814 0.086 Uiso 0.505(11) 1 calc PR A 3
H29C H 0.6784 0.7619 0.1157 0.086 Uiso 0.505(11) 1 calc PR A 3
C30 C 0.6886(8) 0.7073(9) 0.2259(5) 0.055(4) Uani 0.505(11) 1 d PD A 3
H30A H 0.6748 0.6647 0.2442 0.083 Uiso 0.505(11) 1 calc PR A 3
H30B H 0.6949 0.7644 0.2676 0.083 Uiso 0.505(11) 1 calc PR A 3
H30C H 0.7599 0.7019 0.2085 0.083 Uiso 0.505(11) 1 calc PR A 3
C31 C 0.3494(4) 0.8812(3) 0.3411(2) 0.0256(9) Uani 1 1 d . . .
C32 C 0.4672(5) 0.9415(3) 0.3829(3) 0.0471(15) Uani 1 1 d . . .
H32A H 0.5183 0.9155 0.4084 0.071 Uiso 1 1 calc R . .
H32B H 0.4555 0.9963 0.4211 0.071 Uiso 1 1 calc R . .
H32C H 0.5016 0.9504 0.3453 0.071 Uiso 1 1 calc R . .
C33 C 0.2718(4) 0.9211(3) 0.2972(3) 0.0356(12) Uani 1 1 d . . .
H33A H 0.3108 0.9310 0.2618 0.053 Uiso 1 1 calc R . .
H33B H 0.2562 0.9754 0.3340 0.053 Uiso 1 1 calc R . .
H33C H 0.1995 0.8822 0.2682 0.053 Uiso 1 1 calc R . .
C34 C 0.2922(8) 0.8732(4) 0.4024(4) 0.078(3) Uani 1 1 d . . .
H34A H 0.2124 0.8456 0.3786 0.116 Uiso 1 1 calc R . .
H34B H 0.2949 0.9299 0.4437 0.116 Uiso 1 1 calc R . .
H34C H 0.3333 0.8389 0.4235 0.116 Uiso 1 1 calc R . .
C35 C 0.2212(3) 0.3822(3) 0.4009(2) 0.0178(8) Uani 1 1 d . . .
C36 C 0.2753(4) 0.3105(3) 0.3911(2) 0.0212(8) Uani 1 1 d . . .
H36 H 0.2702 0.2675 0.3409 0.025 Uiso 1 1 calc R . .
C37 C 0.3371(4) 0.3017(3) 0.4552(2) 0.0233(9) Uani 1 1 d . . .
C38 C 0.3408(4) 0.3670(3) 0.5297(2) 0.0239(9) Uani 1 1 d . . .
H38 H 0.3823 0.3622 0.5730 0.029 Uiso 1 1 calc R . .
C39 C 0.2856(4) 0.4385(3) 0.5420(2) 0.0219(9) Uani 1 1 d . . .
C40 C 0.2253(4) 0.4461(3) 0.4758(2) 0.0209(8) Uani 1 1 d . . .
H40 H 0.1882 0.4939 0.4822 0.025 Uiso 1 1 calc R . .
C41 C 0.3996(4) 0.2235(3) 0.4447(3) 0.0306(10) Uani 1 1 d . . .
C42 C 0.3831(5) 0.1592(3) 0.3600(3) 0.0412(13) Uani 1 1 d . . .
H42A H 0.4195 0.1100 0.3570 0.062 Uiso 1 1 calc R . .
H42B H 0.4180 0.1863 0.3332 0.062 Uiso 1 1 calc R . .
H42C H 0.3012 0.1403 0.3360 0.062 Uiso 1 1 calc R . .
C43 C 0.5319(5) 0.2564(4) 0.4763(4) 0.075(2) Uani 1 1 d . . .
H43A H 0.5713 0.2096 0.4766 0.112 Uiso 1 1 calc R . .
H43B H 0.5468 0.3023 0.5285 0.112 Uiso 1 1 calc R . .
H43C H 0.5600 0.2778 0.4433 0.112 Uiso 1 1 calc R . .
C44 C 0.3543(8) 0.1785(5) 0.4877(5) 0.089(3) Uani 1 1 d . . .
H44A H 0.2726 0.1564 0.4652 0.133 Uiso 1 1 calc R . .
H44B H 0.3656 0.2190 0.5418 0.133 Uiso 1 1 calc R . .
H44C H 0.3959 0.1313 0.4838 0.133 Uiso 1 1 calc R . .
C45 C 0.2846(4) 0.5090(3) 0.6234(2) 0.0281(10) Uani 1 1 d . . .
C46 C 0.3435(5) 0.4870(3) 0.6881(2) 0.0369(12) Uani 1 1 d . . .
H46A H 0.3370 0.5306 0.7378 0.055 Uiso 1 1 calc R . .
H46B H 0.4245 0.4852 0.6879 0.055 Uiso 1 1 calc R . .
H46C H 0.3062 0.4314 0.6795 0.055 Uiso 1 1 calc R . .
C47 C 0.3493(5) 0.5958(3) 0.6354(3) 0.0443(14) Uani 1 1 d . . .
H47A H 0.3494 0.6402 0.6863 0.066 Uiso 1 1 calc R . .
H47B H 0.3106 0.6114 0.5961 0.066 Uiso 1 1 calc R . .
H47C H 0.4283 0.5900 0.6312 0.066 Uiso 1 1 calc R . .
C48 C 0.1584(4) 0.5181(3) 0.6290(3) 0.0323(11) Uani 1 1 d . . .
H48A H 0.1169 0.4631 0.6189 0.048 Uiso 1 1 calc R . .
H48B H 0.1216 0.5362 0.5912 0.048 Uiso 1 1 calc R . .
H48C H 0.1576 0.5605 0.6806 0.048 Uiso 1 1 calc R . .
C49 C -0.3270(3) 0.2173(2) 0.1325(2) 0.0176(8) Uani 1 1 d . . .
C50 C -0.3412(3) 0.1388(2) 0.1374(2) 0.0183(8) Uani 1 1 d . . .
H50 H -0.2777 0.1100 0.1395 0.022 Uiso 1 1 calc R . .
C51 C -0.4498(3) 0.1029(2) 0.1393(2) 0.0180(8) Uani 1 1 d . . .
C52 C -0.5432(3) 0.1465(2) 0.1333(2) 0.0188(8) Uani 1 1 d . . .
H52 H -0.6160 0.1231 0.1338 0.023 Uiso 1 1 calc R . .
C53 C -0.5326(3) 0.2241(3) 0.1265(2) 0.0192(8) Uani 1 1 d . . .
C54 C -0.4227(3) 0.2583(2) 0.1259(2) 0.0177(8) Uani 1 1 d . . .
H54 H -0.4135 0.3095 0.1209 0.021 Uiso 1 1 calc R . .
C55 C -0.4593(4) 0.0195(3) 0.1489(2) 0.0212(8) Uani 1 1 d . . .
C56 C -0.3746(4) 0.0337(3) 0.2251(3) 0.0309(10) Uani 1 1 d . . .
H56A H -0.2960 0.0482 0.2229 0.046 Uiso 1 1 calc R . .
H56B H -0.3818 -0.0184 0.2316 0.046 Uiso 1 1 calc R . .
H56C H -0.3930 0.0803 0.2686 0.046 Uiso 1 1 calc R . .
C57 C -0.5820(4) -0.0093(3) 0.1532(3) 0.0296(10) Uani 1 1 d . . .
H57A H -0.6034 0.0362 0.1960 0.044 Uiso 1 1 calc R . .
H57B H -0.5828 -0.0607 0.1611 0.044 Uiso 1 1 calc R . .
H57C H -0.6366 -0.0215 0.1052 0.044 Uiso 1 1 calc R . .
C58 C -0.4294(4) -0.0536(3) 0.0783(3) 0.0309(10) Uani 1 1 d . . .
H58A H -0.4807 -0.0602 0.0309 0.046 Uiso 1 1 calc R . .
H58B H -0.4389 -0.1070 0.0826 0.046 Uiso 1 1 calc R . .
H58C H -0.3501 -0.0393 0.0773 0.046 Uiso 1 1 calc R . .
C59 C -0.6405(3) 0.2684(3) 0.1202(2) 0.0210(8) Uani 1 1 d . . .
C60 C -0.7243(4) 0.2148(3) 0.0406(3) 0.0326(11) Uani 1 1 d . . .
H60A H -0.6865 0.2114 0.0001 0.049 Uiso 1 1 calc R . .
H60B H -0.7923 0.2418 0.0371 0.049 Uiso 1 1 calc R . .
H60C H -0.7471 0.1573 0.0346 0.049 Uiso 1 1 calc R . .
C61 C -0.7028(5) 0.2723(4) 0.1835(3) 0.0428(13) Uani 1 1 d . . .
H61A H -0.7302 0.2144 0.1746 0.064 Uiso 1 1 calc R . .
H61B H -0.7679 0.3026 0.1817 0.064 Uiso 1 1 calc R . .
H61C H -0.6495 0.3025 0.2339 0.064 Uiso 1 1 calc R . .
C62 C -0.6100(4) 0.3595(3) 0.1303(4) 0.0425(14) Uani 1 1 d . . .
H62A H -0.5618 0.3950 0.1818 0.064 Uiso 1 1 calc R . .
H62B H -0.6803 0.3832 0.1236 0.064 Uiso 1 1 calc R . .
H62C H -0.5684 0.3585 0.0921 0.064 Uiso 1 1 calc R . .
C63 C 0.1034(3) 0.4276(3) -0.0995(2) 0.0200(8) Uani 1 1 d . . .
C64 C 0.1436(4) 0.4958(3) -0.1138(2) 0.0226(9) Uani 1 1 d . . .
H64 H 0.1847 0.5474 -0.0724 0.027 Uiso 1 1 calc R . .
C65 C 0.1227(4) 0.4870(3) -0.1892(3) 0.0286(10) Uani 1 1 d . . .
H65 H 0.1485 0.5326 -0.1989 0.034 Uiso 1 1 calc R . .
C66 C 0.0628(4) 0.4092(3) -0.2503(3) 0.0307(10) Uani 1 1 d . . .
H66 H 0.0460 0.4021 -0.3015 0.037 Uiso 1 1 calc R . .
C67 C 0.0289(4) 0.3432(3) -0.2336(2) 0.0291(10) Uani 1 1 d . . .
H67 H -0.0105 0.2909 -0.2748 0.035 Uiso 1 1 calc R . .
C68 C 0.0388(4) 0.0784(3) -0.2690(3) 0.0370(12) Uani 1 1 d . . .
H68 H 0.0497 0.0363 -0.3157 0.044 Uiso 1 1 calc R . .
C69 C -0.0004(4) 0.1221(3) -0.1429(2) 0.0238(9) Uani 1 1 d . . .
H69A H 0.0575 0.1249 -0.0990 0.029 Uiso 1 1 calc R . .
H69B H -0.0774 0.1088 -0.1361 0.029 Uiso 1 1 calc R . .
C70 C 0.0064(5) -0.0360(3) -0.2299(3) 0.0419(13) Uani 1 1 d . . .
H70A H 0.0211 -0.0718 -0.2799 0.063 Uiso 1 1 calc R . .
H70B H -0.0708 -0.0553 -0.2286 0.063 Uiso 1 1 calc R . .
H70C H 0.0625 -0.0401 -0.1894 0.063 Uiso 1 1 calc R . .
C1S C 0.8944(4) 0.0301(3) 0.0044(3) 0.0387(12) Uani 1 1 d . . .
H1S1 H 0.8625 0.0032 0.0329 0.046 Uiso 1 1 calc R . .
H1S2 H 0.8398 0.0657 -0.0060 0.046 Uiso 1 1 calc R . .
C2S C 1.0086(4) 0.0860(3) 0.0531(3) 0.0329(11) Uani 1 1 d . . .
H2S1 H 1.0374 0.1166 0.0263 0.040 Uiso 1 1 calc R . .
H2S2 H 0.9976 0.1290 0.1024 0.040 Uiso 1 1 calc R . .
C3S C 0.1760(15) 0.7936(12) 0.5605(12) 0.060(6) Uani 0.46(2) 1 d PD B 1
H3S1 H 0.2359 0.7909 0.6007 0.072 Uiso 0.46(2) 1 calc PR B 1
H3S2 H 0.2124 0.8255 0.5374 0.072 Uiso 0.46(2) 1 calc PR B 1
C4S C 0.1258(17) 0.7030(13) 0.4986(10) 0.059(6) Uani 0.46(2) 1 d PD B 1
H4S1 H 0.1872 0.6743 0.4763 0.071 Uiso 0.46(2) 1 calc PR B 1
H4S2 H 0.0919 0.6699 0.5216 0.071 Uiso 0.46(2) 1 calc PR B 1
C5S C 0.0000(18) 0.8400(11) 0.5351(13) 0.084(8) Uani 0.46(2) 1 d PD B 1
H5S1 H 0.0326 0.8734 0.5119 0.100 Uiso 0.46(2) 1 calc PR B 1
H5S2 H -0.0617 0.8681 0.5575 0.100 Uiso 0.46(2) 1 calc PR B 1
C6S C -0.0500(11) 0.7498(10) 0.4731(11) 0.066(6) Uani 0.46(2) 1 d PD B 1
H6S1 H -0.0860 0.7173 0.4959 0.079 Uiso 0.46(2) 1 calc PR B 1
H6S2 H -0.1100 0.7524 0.4329 0.079 Uiso 0.46(2) 1 calc PR B 1
C3T C 0.144(2) 0.8265(14) 0.5587(11) 0.104(10) Uani 0.54(2) 1 d PD B 2
H3T1 H 0.1798 0.8232 0.6064 0.124 Uiso 0.54(2) 1 calc PR B 2
H3T2 H 0.2029 0.8561 0.5455 0.124 Uiso 0.54(2) 1 calc PR B 2
C4T C 0.101(2) 0.7365(12) 0.4937(8) 0.076(6) Uani 0.54(2) 1 d PD B 2
H4T1 H 0.1657 0.7047 0.4849 0.091 Uiso 0.54(2) 1 calc PR B 2
H4T2 H 0.0452 0.7058 0.5081 0.091 Uiso 0.54(2) 1 calc PR B 2
C5T C -0.0088(16) 0.8773(12) 0.5005(11) 0.101(8) Uani 0.54(2) 1 d PD B 2
H5T1 H 0.0447 0.9092 0.4858 0.121 Uiso 0.54(2) 1 calc PR B 2
H5T2 H -0.0749 0.9076 0.5097 0.121 Uiso 0.54(2) 1 calc PR B 2
C6T C -0.0500(11) 0.7872(11) 0.4354(9) 0.075(6) Uani 0.54(2) 1 d PD B 2
H6T1 H -0.1079 0.7566 0.4484 0.091 Uiso 0.54(2) 1 calc PR B 2
H6T2 H -0.0860 0.7902 0.3876 0.091 Uiso 0.54(2) 1 calc PR B 2
N1 N 0.0951(3) 0.4206(2) 0.08851(18) 0.0152(6) Uani 1 1 d . . .
N2 N 0.1591(3) 0.4575(2) 0.24249(18) 0.0158(6) Uani 1 1 d . . .
N3 N -0.0107(3) 0.3286(2) 0.21670(18) 0.0155(6) Uani 1 1 d . . .
N4 N -0.0823(3) 0.30110(19) 0.06703(18) 0.0149(6) Uani 1 1 d . . .
N5 N 0.0495(3) 0.3498(2) -0.1604(2) 0.0217(7) Uani 1 1 d . . .
N6 N 0.0164(3) 0.0539(2) -0.2176(2) 0.0295(9) Uani 1 1 d . . .
Ni2 Ni 0.04107(4) 0.37670(3) 0.15395(3) 0.01386(10) Uani 1 1 d . . .
O1 O 0.0467(3) 0.1559(2) -0.25917(17) 0.0325(8) Uani 1 1 d . . .
O1S O 0.9073(3) -0.0358(2) -0.0679(2) 0.0383(8) Uani 1 1 d . . .
O2S O 0.0890(12) 0.8388(10) 0.5955(8) 0.066(4) Uani 0.46(2) 1 d PD B 1
O3S O 0.0381(9) 0.7059(9) 0.4385(8) 0.051(4) Uani 0.46(2) 1 d PD B 1
O2T O 0.0488(16) 0.8737(14) 0.5706(9) 0.112(8) Uani 0.54(2) 1 d PD B 2
O3T O 0.0464(10) 0.7414(11) 0.4237(6) 0.066(4) Uani 0.54(2) 1 d PD B 2
Pt1 Pt 0.016574(14) 0.236762(10) -0.147984(9) 0.01939(5) Uani 1 1 d . . .
C28T C 0.5283(10) 0.6466(8) 0.0616(4) 0.077(6) Uani 0.495(11) 1 d PD A 4
H28D H 0.5904 0.6312 0.0352 0.115 Uiso 0.495(11) 1 calc PR A 4
H28E H 0.4885 0.6859 0.0466 0.115 Uiso 0.495(11) 1 calc PR A 4
H28F H 0.4743 0.5952 0.0473 0.115 Uiso 0.495(11) 1 calc PR A 4
C29T C 0.6528(12) 0.6372(8) 0.1815(8) 0.071(5) Uani 0.495(11) 1 d PDU A 4
H29D H 0.6088 0.5802 0.1613 0.107 Uiso 0.495(11) 1 calc PR A 4
H29E H 0.6719 0.6635 0.2377 0.107 Uiso 0.495(11) 1 calc PR A 4
H29F H 0.7234 0.6332 0.1634 0.107 Uiso 0.495(11) 1 calc PR A 4
C30T C 0.6483(10) 0.7835(5) 0.1761(7) 0.049(4) Uani 0.495(11) 1 d PD A 4
H30D H 0.6773 0.8140 0.2318 0.073 Uiso 0.495(11) 1 calc PR A 4
H30E H 0.5965 0.8159 0.1589 0.073 Uiso 0.495(11) 1 calc PR A 4
H30F H 0.7125 0.7770 0.1514 0.073 Uiso 0.495(11) 1 calc PR A 4
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'
Ni Ni 0.3393 1.1124 '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'
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 C1 C20 125.6(3) . . ?
N1 C1 C2 109.8(3) . . ?
C20 C1 C2 124.2(3) . . ?
C3 C2 C1 106.2(3) . . ?
C3 C2 C63 125.3(4) . . ?
C1 C2 C63 127.7(3) . . ?
C2 C3 C4 108.0(3) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 H3 126.0 . . ?
N1 C4 C5 124.5(4) . . ?
N1 C4 C3 109.8(3) . . ?
C5 C4 C3 125.2(4) . . ?
C6 C5 C4 121.7(3) . . ?
C6 C5 C21 118.2(3) . . ?
C4 C5 C21 119.3(4) . . ?
N2 C6 C5 125.5(3) . . ?
N2 C6 C7 109.8(4) . . ?
C5 C6 C7 124.1(4) . . ?
C8 C7 C6 107.4(4) . . ?
C8 C7 H7 126.3 . . ?
C6 C7 H7 126.3 . . ?
C7 C8 C9 107.0(4) . . ?
C7 C8 H8 126.5 . . ?
C9 C8 H8 126.5 . . ?
N2 C9 C10 124.3(3) . . ?
N2 C9 C8 110.4(3) . . ?
C10 C9 C8 125.3(4) . . ?
C11 C10 C9 122.1(4) . . ?
C11 C10 C35 118.3(3) . . ?
C9 C10 C35 119.5(3) . . ?
N3 C11 C10 124.6(3) . . ?
N3 C11 C12 110.2(3) . . ?
C10 C11 C12 124.4(4) . . ?
C13 C12 C11 107.0(3) . . ?
C13 C12 H12 126.5 . . ?
C11 C12 H12 126.5 . . ?
C12 C13 C14 107.7(3) . . ?
C12 C13 H13 126.1 . . ?
C14 C13 H13 126.1 . . ?
C15 C14 N3 123.8(4) . . ?
C15 C14 C13 126.8(4) . . ?
N3 C14 C13 109.3(3) . . ?
C14 C15 C16 121.8(3) . . ?
C14 C15 C49 119.1(3) . . ?
C16 C15 C49 118.9(3) . . ?
N4 C16 C15 124.4(3) . . ?
N4 C16 C17 109.4(3) . . ?
C15 C16 C17 125.0(4) . . ?
C18 C17 C16 107.0(3) . . ?
C18 C17 H17 126.5 . . ?
C16 C17 H17 126.5 . . ?
C17 C18 C19 107.6(3) . . ?
C17 C18 H18 126.2 . . ?
C19 C18 H18 126.2 . . ?
N4 C19 C20 125.8(3) . . ?
N4 C19 C18 109.4(3) . . ?
C20 C19 C18 124.3(3) . . ?
C19 C20 C1 117.3(3) . . ?
C19 C20 Pt1 124.3(3) . . ?
C1 C20 Pt1 118.4(3) . . ?
C26 C21 C22 118.8(4) . . ?
C26 C21 C5 121.5(4) . . ?
C22 C21 C5 119.5(3) . . ?
C23 C22 C21 121.7(4) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C22 C23 C24 117.6(4) . . ?
C22 C23 C27 120.4(4) . . ?
C24 C23 C27 121.9(4) . . ?
C23 C24 C25 123.0(4) . . ?
C23 C24 H24 118.5 . . ?
C25 C24 H24 118.5 . . ?
C24 C25 C26 117.4(4) . . ?
C24 C25 C31 121.4(4) . . ?
C26 C25 C31 121.1(4) . . ?
C21 C26 C25 121.5(4) . . ?
C21 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C29T C27 C29 136.9(8) . . ?
C29T C27 C23 107.1(7) . . ?
C29 C27 C23 111.5(6) . . ?
C29T C27 C28 65.4(6) . . ?
C29 C27 C28 113.4(6) . . ?
C23 C27 C28 113.3(5) . . ?
C29T C27 C30T 113.9(6) . . ?
C29 C27 C30T 33.9(5) . . ?
C23 C27 C30T 109.8(5) . . ?
C28 C27 C30T 134.7(6) . . ?
C29T C27 C28T 113.1(6) . . ?
C29 C27 C28T 74.6(6) . . ?
C23 C27 C28T 105.0(5) . . ?
C28 C27 C28T 48.1(6) . . ?
C30T C27 C28T 107.6(5) . . ?
C29T C27 C30 42.4(6) . . ?
C29 C27 C30 108.5(6) . . ?
C23 C27 C30 103.7(5) . . ?
C28 C27 C30 105.6(5) . . ?
C30T C27 C30 76.4(6) . . ?
C28T C27 C30 147.4(7) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
C34 C31 C33 109.4(5) . . ?
C34 C31 C32 108.6(5) . . ?
C33 C31 C32 108.7(4) . . ?
C34 C31 C25 111.1(4) . . ?
C33 C31 C25 108.0(3) . . ?
C32 C31 C25 111.0(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 120.1(4) . . ?
C36 C35 C10 118.6(3) . . ?
C40 C35 C10 121.3(4) . . ?
C35 C36 C37 121.2(4) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C36 C37 C38 117.5(4) . . ?
C36 C37 C41 121.5(4) . . ?
C38 C37 C41 121.0(4) . . ?
C39 C38 C37 123.0(4) . . ?
C39 C38 H38 118.5 . . ?
C37 C38 H38 118.5 . . ?
C38 C39 C40 117.9(4) . . ?
C38 C39 C45 123.7(4) . . ?
C40 C39 C45 118.3(4) . . ?
C35 C40 C39 120.2(4) . . ?
C35 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C44 C41 C42 109.2(5) . . ?
C44 C41 C37 108.9(4) . . ?
C42 C41 C37 113.0(4) . . ?
C44 C41 C43 111.4(6) . . ?
C42 C41 C43 105.9(5) . . ?
C37 C41 C43 108.5(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C48 108.3(4) . . ?
C46 C45 C39 111.8(4) . . ?
C48 C45 C39 109.3(4) . . ?
C46 C45 C47 109.0(4) . . ?
C48 C45 C47 109.4(4) . . ?
C39 C45 C47 109.0(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C54 C49 C50 119.6(4) . . ?
C54 C49 C15 120.1(3) . . ?
C50 C49 C15 120.3(4) . . ?
C49 C50 C51 121.0(4) . . ?
C49 C50 H50 119.5 . . ?
C51 C50 H50 119.5 . . ?
C52 C51 C50 117.5(4) . . ?
C52 C51 C55 123.6(4) . . ?
C50 C51 C55 118.9(4) . . ?
C51 C52 C53 123.0(4) . . ?
C51 C52 H52 118.5 . . ?
C53 C52 H52 118.5 . . ?
C54 C53 C52 117.7(4) . . ?
C54 C53 C59 122.6(4) . . ?
C52 C53 C59 119.7(4) . . ?
C49 C54 C53 121.2(4) . . ?
C49 C54 H54 119.4 . . ?
C53 C54 H54 119.4 . . ?
C51 C55 C57 112.6(4) . . ?
C51 C55 C56 109.6(3) . . ?
C57 C55 C56 107.4(4) . . ?
C51 C55 C58 109.0(3) . . ?
C57 C55 C58 108.0(3) . . ?
C56 C55 C58 110.3(4) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C62 C59 C60 108.8(4) . . ?
C62 C59 C61 108.4(4) . . ?
C60 C59 C61 108.4(4) . . ?
C62 C59 C53 112.8(3) . . ?
C60 C59 C53 109.5(3) . . ?
C61 C59 C53 108.9(4) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N5 C63 C64 120.1(4) . . ?
N5 C63 C2 119.9(4) . . ?
C64 C63 C2 119.9(4) . . ?
C65 C64 C63 120.2(4) . . ?
C65 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C64 C65 C66 119.1(4) . . ?
C64 C65 H65 120.4 . . ?
C66 C65 H65 120.4 . . ?
C67 C66 C65 118.4(4) . . ?
C67 C66 H66 120.8 . . ?
C65 C66 H66 120.8 . . ?
N5 C67 C66 123.6(4) . . ?
N5 C67 H67 118.2 . . ?
C66 C67 H67 118.2 . . ?
O1 C68 N6 123.9(4) . . ?
O1 C68 H68 118.1 . . ?
N6 C68 H68 118.1 . . ?
N6 C69 Pt1 107.9(3) . . ?
N6 C69 H69A 110.1 . . ?
Pt1 C69 H69A 110.1 . . ?
N6 C69 H69B 110.1 . . ?
Pt1 C69 H69B 110.1 . . ?
H69A C69 H69B 108.4 . . ?
N6 C70 H70A 109.5 . . ?
N6 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
N6 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O1S C1S C2S 111.2(4) . . ?
O1S C1S H1S1 109.4 . . ?
C2S C1S H1S1 109.4 . . ?
O1S C1S H1S2 109.4 . . ?
C2S C1S H1S2 109.4 . . ?
H1S1 C1S H1S2 108.0 . . ?
O1S C2S C1S 111.3(4) 2_755 . ?
O1S C2S H2S1 109.4 2_755 . ?
C1S C2S H2S1 109.4 . . ?
O1S C2S H2S2 109.4 2_755 . ?
C1S C2S H2S2 109.4 . . ?
H2S1 C2S H2S2 108.0 . . ?
O2S C3S C4S 112.1(14) . . ?
O2S C3S H3S1 109.2 . . ?
C4S C3S H3S1 109.2 . . ?
O2S C3S H3S2 109.2 . . ?
C4S C3S H3S2 109.2 . . ?
H3S1 C3S H3S2 107.9 . . ?
O3S C4S C3S 109.8(14) . . ?
O3S C4S H4S1 109.7 . . ?
C3S C4S H4S1 109.7 . . ?
O3S C4S H4S2 109.7 . . ?
C3S C4S H4S2 109.7 . . ?
H4S1 C4S H4S2 108.2 . . ?
O2S C5S C6S 111.0(13) . . ?
O2S C5S H5S1 109.4 . . ?
C6S C5S H5S1 109.4 . . ?
O2S C5S H5S2 109.4 . . ?
C6S C5S H5S2 109.4 . . ?
H5S1 C5S H5S2 108.0 . . ?
O3S C6S C5S 111.3(14) . . ?
O3S C6S H6S1 109.4 . . ?
C5S C6S H6S1 109.4 . . ?
O3S C6S H6S2 109.4 . . ?
C5S C6S H6S2 109.4 . . ?
H6S1 C6S H6S2 108.0 . . ?
O2T C3T C4T 109.6(15) . . ?
O2T C3T H3T1 109.8 . . ?
C4T C3T H3T1 109.8 . . ?
O2T C3T H3T2 109.8 . . ?
C4T C3T H3T2 109.8 . . ?
H3T1 C3T H3T2 108.2 . . ?
O3T C4T C3T 109.7(13) . . ?
O3T C4T H4T1 109.7 . . ?
C3T C4T H4T1 109.7 . . ?
O3T C4T H4T2 109.7 . . ?
C3T C4T H4T2 109.7 . . ?
H4T1 C4T H4T2 108.2 . . ?
O2T C5T C6T 110.2(13) . . ?
O2T C5T H5T1 109.6 . . ?
C6T C5T H5T1 109.6 . . ?
O2T C5T H5T2 109.6 . . ?
C6T C5T H5T2 109.6 . . ?
H5T1 C5T H5T2 108.1 . . ?
O3T C6T C5T 109.7(12) . . ?
O3T C6T H6T1 109.7 . . ?
C5T C6T H6T1 109.7 . . ?
O3T C6T H6T2 109.7 . . ?
C5T C6T H6T2 109.7 . . ?
H6T1 C6T H6T2 108.2 . . ?
C1 N1 C4 106.0(3) . . ?
C1 N1 Ni2 127.2(2) . . ?
C4 N1 Ni2 126.7(3) . . ?
C9 N2 C6 105.4(3) . . ?
C9 N2 Ni2 127.4(3) . . ?
C6 N2 Ni2 127.0(3) . . ?
C11 N3 C14 105.5(3) . . ?
C11 N3 Ni2 126.7(3) . . ?
C14 N3 Ni2 127.7(3) . . ?
C19 N4 C16 106.2(3) . . ?
C19 N4 Ni2 127.6(3) . . ?
C16 N4 Ni2 126.1(3) . . ?
C67 N5 C63 118.3(4) . . ?
C67 N5 Pt1 118.0(3) . . ?
C63 N5 Pt1 123.3(3) . . ?
C68 N6 C70 123.3(4) . . ?
C68 N6 C69 117.4(4) . . ?
C70 N6 C69 119.2(4) . . ?
N3 Ni2 N4 89.98(13) . . ?
N3 Ni2 N1 177.67(14) . . ?
N4 Ni2 N1 89.20(13) . . ?
N3 Ni2 N2 90.26(13) . . ?
N4 Ni2 N2 176.67(14) . . ?
N1 Ni2 N2 90.70(13) . . ?
C68 O1 Pt1 109.6(3) . . ?
C1S O1S C2S 109.7(4) . 2_755 ?
C3S O2S C5S 108.3(15) . . ?
C6S O3S C4S 108.5(13) . . ?
C3T O2T C5T 111.5(14) . . ?
C6T O3T C4T 110.5(14) . . ?
C20 Pt1 C69 93.23(16) . . ?
C20 Pt1 N5 92.11(15) . . ?
C69 Pt1 N5 173.16(16) . . ?
C20 Pt1 O1 173.73(15) . . ?
C69 Pt1 O1 81.26(15) . . ?
N5 Pt1 O1 93.17(13) . . ?
C27 C28T H28D 109.5 . . ?
C27 C28T H28E 109.5 . . ?
C27 C28T H28F 109.5 . . ?
C27 C29T H29D 109.5 . . ?
C27 C29T H29E 109.5 . . ?
C27 C29T H29F 109.5 . . ?
C27 C30T H30D 109.5 . . ?
C27 C30T H30E 109.5 . . ?
C27 C30T H30F 109.5 . . ?
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
C1 N1 1.381(5) . ?
C1 C20 1.407(5) . ?
C1 C2 1.444(5) . ?
C2 C3 1.366(5) . ?
C2 C63 1.463(5) . ?
C3 C4 1.418(5) . ?
C3 H3 0.9300 . ?
C4 N1 1.384(5) . ?
C4 C5 1.399(5) . ?
C5 C6 1.382(6) . ?
C5 C21 1.498(5) . ?
C6 N2 1.380(5) . ?
C6 C7 1.444(5) . ?
C7 C8 1.337(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.441(5) . ?
C8 H8 0.9300 . ?
C9 N2 1.373(5) . ?
C9 C10 1.390(5) . ?
C10 C11 1.385(5) . ?
C10 C35 1.504(5) . ?
C11 N3 1.383(5) . ?
C11 C12 1.431(5) . ?
C12 C13 1.352(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.436(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.386(5) . ?
C14 N3 1.394(5) . ?
C15 C16 1.394(5) . ?
C15 C49 1.503(5) . ?
C16 N4 1.385(5) . ?
C16 C17 1.434(5) . ?
C17 C18 1.352(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.434(5) . ?
C18 H18 0.9300 . ?
C19 N4 1.376(5) . ?
C19 C20 1.397(5) . ?
C20 Pt1 1.960(4) . ?
C21 C26 1.385(6) . ?
C21 C22 1.393(6) . ?
C22 C23 1.384(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.389(6) . ?
C23 C27 1.545(6) . ?
C24 C25 1.389(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.392(5) . ?
C25 C31 1.539(6) . ?
C26 H26 0.9300 . ?
C27 C29T 1.510(8) . ?
C27 C29 1.521(7) . ?
C27 C28 1.555(7) . ?
C27 C30T 1.558(7) . ?
C27 C28T 1.592(7) . ?
C27 C30 1.623(7) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C34 1.525(7) . ?
C31 C33 1.528(6) . ?
C31 C32 1.533(6) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.386(6) . ?
C35 C40 1.393(5) . ?
C36 C37 1.394(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.397(6) . ?
C37 C41 1.533(6) . ?
C38 C39 1.383(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.412(6) . ?
C39 C45 1.535(6) . ?
C40 H40 0.9300 . ?
C41 C44 1.502(8) . ?
C41 C42 1.509(6) . ?
C41 C43 1.540(8) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.524(6) . ?
C45 C48 1.528(7) . ?
C45 C47 1.538(7) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C54 1.385(6) . ?
C49 C50 1.398(5) . ?
C50 C51 1.403(5) . ?
C50 H50 0.9300 . ?
C51 C52 1.389(6) . ?
C51 C55 1.525(5) . ?
C52 C53 1.398(6) . ?
C52 H52 0.9300 . ?
C53 C54 1.396(6) . ?
C53 C59 1.539(6) . ?
C54 H54 0.9300 . ?
C55 C57 1.531(6) . ?
C55 C56 1.537(6) . ?
C55 C58 1.538(6) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 C62 1.508(6) . ?
C59 C60 1.523(6) . ?
C59 C61 1.528(6) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 N5 1.365(5) . ?
C63 C64 1.393(6) . ?
C64 C65 1.381(6) . ?
C64 H64 0.9300 . ?
C65 C66 1.384(7) . ?
C65 H65 0.9300 . ?
C66 C67 1.366(6) . ?
C66 H66 0.9300 . ?
C67 N5 1.352(5) . ?
C67 H67 0.9300 . ?
C68 O1 1.260(6) . ?
C68 N6 1.300(6) . ?
C68 H68 0.9300 . ?
C69 N6 1.489(5) . ?
C69 Pt1 2.019(4) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 N6 1.458(6) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C1S O1S 1.426(6) . ?
C1S C2S 1.492(6) . ?
C1S H1S1 0.9700 . ?
C1S H1S2 0.9700 . ?
C2S O1S 1.428(6) 2_755 ?
C2S H2S1 0.9700 . ?
C2S H2S2 0.9700 . ?
C3S O2S 1.428(10) . ?
C3S C4S 1.502(10) . ?
C3S H3S1 0.9700 . ?
C3S H3S2 0.9700 . ?
C4S O3S 1.430(9) . ?
C4S H4S1 0.9700 . ?
C4S H4S2 0.9700 . ?
C5S O2S 1.431(10) . ?
C5S C6S 1.497(10) . ?
C5S H5S1 0.9700 . ?
C5S H5S2 0.9700 . ?
C6S O3S 1.428(9) . ?
C6S H6S1 0.9700 . ?
C6S H6S2 0.9700 . ?
C3T O2T 1.429(10) . ?
C3T C4T 1.501(10) . ?
C3T H3T1 0.9700 . ?
C3T H3T2 0.9700 . ?
C4T O3T 1.431(9) . ?
C4T H4T1 0.9700 . ?
C4T H4T2 0.9700 . ?
C5T O2T 1.433(10) . ?
C5T C6T 1.501(9) . ?
C5T H5T1 0.9700 . ?
C5T H5T2 0.9700 . ?
C6T O3T 1.426(9) . ?
C6T H6T1 0.9700 . ?
C6T H6T2 0.9700 . ?
N1 Ni2 1.913(3) . ?
N2 Ni2 1.913(3) . ?
N3 Ni2 1.904(3) . ?
N4 Ni2 1.908(3) . ?
N5 Pt1 2.084(4) . ?
O1 Pt1 2.129(3) . ?
O1S C2S 1.428(6) 2_755 ?
C28T H28D 0.9600 . ?
C28T H28E 0.9600 . ?
C28T H28F 0.9600 . ?
C29T H29D 0.9600 . ?
C29T H29E 0.9600 . ?
C29T H29F 0.9600 . ?
C30T H30D 0.9600 . ?
C30T H30E 0.9600 . ?
C30T H30F 0.9600 . ?
