#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:20:56 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178560 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/68/4066805.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_4066805
loop_
_publ_author_name
'Yoshida, Keita'
'Yamaguchi, Shigeru'
'Osuka, Atsuhiro'
'Shinokubo, Hiroshi'
_publ_section_title
;
 Platinum(II) and Platinum(IV) Porphyrin Pincer Complexes: Synthesis,
 Structures, and Reactivity
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              3997
_journal_paper_doi               10.1021/om100644n
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C73 H78 Cl6 N6 Ni Pt'
_chemical_formula_weight         1505.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 125.799(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   42.745(5)
_cell_length_b                   14.683(5)
_cell_length_c                   27.725(5)
_cell_measurement_temperature    153(2)
_cell_volume                     14113(6)
_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      153(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0599
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            51484
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    2.52
_exptl_absorpt_correction_T_max  0.8335
_exptl_absorpt_correction_T_min  0.6669
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3064
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.323
_refine_diff_density_min         -2.291
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         17505
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1014P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1428
_refine_ls_wR_factor_ref         0.1491
_reflns_number_gt                13864
_reflns_number_total             17505
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100644n_si_001.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4066805
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_group
C1 C 0.78470(11) 0.6942(3) 0.15508(18) 0.0196(8) Uani 1 1 d . .
C2 C 0.75855(12) 0.6427(3) 0.10133(19) 0.0220(8) Uani 1 1 d . .
C3 C 0.77281(12) 0.5572(3) 0.1112(2) 0.0251(9) Uani 1 1 d . .
H3 H 0.7612 0.5070 0.0846 0.030 Uiso 1 1 calc R .
C4 C 0.80839(11) 0.5565(3) 0.16865(19) 0.0204(8) Uani 1 1 d . .
C5 C 0.83171(12) 0.4787(3) 0.19281(19) 0.0218(8) Uani 1 1 d . .
C6 C 0.86969(12) 0.4847(3) 0.2401(2) 0.0224(8) Uani 1 1 d . .
C7 C 0.89688(13) 0.4116(3) 0.2614(2) 0.0275(9) Uani 1 1 d . .
H7 H 0.8910 0.3497 0.2494 0.033 Uiso 1 1 calc R .
C8 C 0.93209(13) 0.4461(3) 0.3014(2) 0.0298(10) Uani 1 1 d . .
H8 H 0.9559 0.4142 0.3213 0.036 Uiso 1 1 calc R .
C9 C 0.92696(12) 0.5403(3) 0.3081(2) 0.0246(9) Uani 1 1 d . .
C10 C 0.95712(12) 0.5985(3) 0.3463(2) 0.0257(9) Uani 1 1 d . .
C11 C 0.95081(13) 0.6862(3) 0.3571(2) 0.0270(9) Uani 1 1 d . .
C12 C 0.98081(13) 0.7435(3) 0.4017(2) 0.0342(10) Uani 1 1 d . .
H12 H 1.0077 0.7321 0.4238 0.041 Uiso 1 1 calc R .
C13 C 0.96392(14) 0.8172(3) 0.4069(2) 0.0346(11) Uani 1 1 d . .
H13 H 0.9765 0.8667 0.4337 0.042 Uiso 1 1 calc R .
C14 C 0.92296(12) 0.8053(3) 0.3634(2) 0.0268(9) Uani 1 1 d . .
C15 C 0.89566(13) 0.8679(3) 0.3541(2) 0.0269(9) Uani 1 1 d . .
C16 C 0.85738(13) 0.8596(3) 0.3066(2) 0.0244(8) Uani 1 1 d . .
C17 C 0.82913(13) 0.9248(3) 0.2946(2) 0.0279(9) Uani 1 1 d . .
H17 H 0.8332 0.9754 0.3190 0.033 Uiso 1 1 calc R .
C18 C 0.79548(13) 0.9026(3) 0.2427(2) 0.0246(9) Uani 1 1 d . .
C19 C 0.80305(12) 0.8209(3) 0.2219(2) 0.0220(8) Uani 1 1 d . .
C20 C 0.77668(12) 0.7778(3) 0.16834(19) 0.0212(8) Uani 1 1 d . .
C21 C 0.81367(12) 0.3888(3) 0.16466(19) 0.0224(8) Uani 1 1 d . .
C22 C 0.78234(13) 0.3611(3) 0.1637(2) 0.0249(9) Uani 1 1 d . .
H22 H 0.7730 0.4002 0.1800 0.030 Uiso 1 1 calc R .
C23 C 0.76401(12) 0.2778(3) 0.1396(2) 0.0248(9) Uani 1 1 d . .
C24 C 0.77814(13) 0.2228(3) 0.1156(2) 0.0290(9) Uani 1 1 d . .
H24 H 0.7665 0.1652 0.0997 0.035 Uiso 1 1 calc R .
C25 C 0.80898(13) 0.2494(3) 0.1142(2) 0.0302(10) Uani 1 1 d . .
C26 C 0.82627(14) 0.3333(3) 0.1384(2) 0.0272(9) Uani 1 1 d . .
H26 H 0.8469 0.3530 0.1371 0.033 Uiso 1 1 calc R .
C27 C 0.73037(13) 0.2517(3) 0.1423(2) 0.0292(10) Uani 1 1 d . .
C28 C 0.71264(16) 0.1588(3) 0.1127(3) 0.0392(12) Uani 1 1 d . .
H28A H 0.7060 0.1586 0.0724 0.059 Uiso 1 1 calc R .
H28B H 0.6893 0.1484 0.1109 0.059 Uiso 1 1 calc R .
H28C H 0.7314 0.1104 0.1361 0.059 Uiso 1 1 calc R .
C29 C 0.74534(16) 0.2460(4) 0.2073(2) 0.0394(12) Uani 1 1 d . .
H29A H 0.7656 0.1995 0.2274 0.059 Uiso 1 1 calc R .
H29B H 0.7241 0.2296 0.2098 0.059 Uiso 1 1 calc R .
H29C H 0.7560 0.3051 0.2264 0.059 Uiso 1 1 calc R .
C30 C 0.69842(16) 0.3249(3) 0.1098(3) 0.0425(13) Uani 1 1 d . .
H30A H 0.7084 0.3833 0.1305 0.064 Uiso 1 1 calc R .
H30B H 0.6763 0.3065 0.1095 0.064 Uiso 1 1 calc R .
H30C H 0.6903 0.3312 0.0688 0.064 Uiso 1 1 calc R .
C31 C 0.82401(17) 0.1850(4) 0.0880(3) 0.0425(13) Uani 1 1 d . .
C32 C 0.7907(2) 0.1400(5) 0.0307(3) 0.0638(19) Uani 1 1 d . .
H32A H 0.7755 0.1869 0.0005 0.096 Uiso 1 1 calc R .
H32B H 0.7742 0.1074 0.0387 0.096 Uiso 1 1 calc R .
H32C H 0.8010 0.0970 0.0163 0.096 Uiso 1 1 calc R .
C33 C 0.8484(3) 0.2341(6) 0.0734(5) 0.102(4) Uani 1 1 d . .
H33A H 0.8337 0.2853 0.0469 0.153 Uiso 1 1 calc R .
H33B H 0.8554 0.1921 0.0537 0.153 Uiso 1 1 calc R .
H33C H 0.8718 0.2569 0.1102 0.153 Uiso 1 1 calc R .
C34 C 0.8455(3) 0.1072(6) 0.1325(4) 0.091(3) Uani 1 1 d . .
H34A H 0.8504 0.0582 0.1137 0.137 Uiso 1 1 calc R .
H34B H 0.8297 0.0838 0.1449 0.137 Uiso 1 1 calc R .
H34C H 0.8701 0.1298 0.1674 0.137 Uiso 1 1 calc R .
C35 C 0.99788(12) 0.5655(3) 0.3776(2) 0.0279(9) Uani 1 1 d . .
C36 C 1.01371(13) 0.5014(3) 0.4228(2) 0.0303(10) Uani 1 1 d . .
H36 H 0.9990 0.4804 0.4362 0.036 Uiso 1 1 calc R .
C37 C 1.05077(13) 0.4671(3) 0.4492(2) 0.0312(10) Uani 1 1 d . .
C38 C 1.07141(13) 0.4997(3) 0.4283(2) 0.0339(11) Uani 1 1 d . .
H38 H 1.0967 0.4771 0.4457 0.041 Uiso 1 1 calc R .
C39 C 1.05664(13) 0.5636(4) 0.3832(2) 0.0318(10) Uani 1 1 d . .
C40 C 1.01921(13) 0.5972(3) 0.3583(2) 0.0300(10) Uani 1 1 d . .
H40 H 1.0086 0.6421 0.3278 0.036 Uiso 1 1 calc R .
C41 C 1.06808(14) 0.3988(4) 0.5009(3) 0.0406(12) Uani 1 1 d . .
C42 C 1.0390(2) 0.3278(5) 0.4887(4) 0.083(3) Uani 1 1 d . .
H42A H 1.0517 0.2798 0.5189 0.124 Uiso 1 1 calc R .
H42B H 1.0276 0.3013 0.4492 0.124 Uiso 1 1 calc R .
H42C H 1.0187 0.3559 0.4899 0.124 Uiso 1 1 calc R .
C43 C 1.1031(2) 0.3506(5) 0.5100(4) 0.080(3) Uani 1 1 d . .
H43A H 1.1112 0.3002 0.5381 0.120 Uiso 1 1 calc R .
H43B H 1.1244 0.3941 0.5258 0.120 Uiso 1 1 calc R .
H43C H 1.0961 0.3268 0.4718 0.120 Uiso 1 1 calc R .
C44 C 1.0798(3) 0.4510(6) 0.5560(3) 0.090(3) Uani 1 1 d . .
H44A H 1.0567 0.4699 0.5529 0.135 Uiso 1 1 calc R .
H44B H 1.0946 0.5050 0.5598 0.135 Uiso 1 1 calc R .
H44C H 1.0958 0.4121 0.5910 0.135 Uiso 1 1 calc R .
C45 C 1.07975(14) 0.6026(4) 0.3615(2) 0.0404(13) Uani 1 1 d . .
C46 C 1.11436(15) 0.5411(4) 0.3802(3) 0.0459(14) Uani 1 1 d . .
H46A H 1.1323 0.5393 0.4236 0.069 Uiso 1 1 calc R .
H46B H 1.1276 0.5654 0.3637 0.069 Uiso 1 1 calc R .
H46C H 1.1052 0.4793 0.3650 0.069 Uiso 1 1 calc R .
C47 C 1.05465(17) 0.6089(6) 0.2936(3) 0.066(2) Uani 1 1 d . .
H47A H 1.0453 0.5481 0.2766 0.099 Uiso 1 1 calc R .
H47B H 1.0700 0.6336 0.2808 0.099 Uiso 1 1 calc R .
H47C H 1.0326 0.6490 0.2801 0.099 Uiso 1 1 calc R .
C48 C 1.09316(16) 0.6984(4) 0.3871(3) 0.0492(14) Uani 1 1 d . .
H48A H 1.0709 0.7350 0.3769 0.074 Uiso 1 1 calc R .
H48B H 1.1056 0.7268 0.3705 0.074 Uiso 1 1 calc R .
H48C H 1.1116 0.6947 0.4305 0.074 Uiso 1 1 calc R .
C49 C 0.90667(13) 0.9477(3) 0.3941(2) 0.0299(10) Uani 1 1 d . .
C50 C 0.91265(15) 0.9389(3) 0.4490(2) 0.0358(11) Uani 1 1 d . .
H50 H 0.9131 0.8800 0.4636 0.043 Uiso 1 1 calc R .
C51 C 0.91802(17) 1.0154(4) 0.4828(2) 0.0408(12) Uani 1 1 d . .
C52 C 0.91774(16) 1.1002(4) 0.4605(3) 0.0437(13) Uani 1 1 d . .
H52 H 0.9214 1.1526 0.4833 0.052 Uiso 1 1 calc R .
C53 C 0.91241(15) 1.1122(3) 0.4067(2) 0.0371(11) Uani 1 1 d . .
C54 C 0.90702(14) 1.0334(3) 0.3735(2) 0.0328(10) Uani 1 1 d . .
H54 H 0.9036 1.0391 0.3365 0.039 Uiso 1 1 calc R .
C55 C 0.9214(2) 1.0063(4) 0.5410(3) 0.064(2) Uani 1 1 d . .
C56 C 0.9231(4) 0.9108(7) 0.5599(5) 0.125(5) Uani 1 1 d . .
H56A H 0.9474 0.8829 0.5716 0.188 Uiso 1 1 calc R .
H56B H 0.9014 0.8764 0.5269 0.188 Uiso 1 1 calc R .
H56C H 0.9215 0.9100 0.5938 0.188 Uiso 1 1 calc R .
C57 C 0.9511(4) 1.0684(8) 0.5870(4) 0.130(5) Uani 1 1 d . .
H57A H 0.9509 1.0662 0.6221 0.194 Uiso 1 1 calc R .
H57B H 0.9457 1.1307 0.5713 0.194 Uiso 1 1 calc R .
H57C H 0.9766 1.0497 0.5981 0.194 Uiso 1 1 calc R .
C58 C 0.8823(4) 1.0402(10) 0.5290(6) 0.138(5) Uani 1 1 d . .
H58A H 0.8839 1.0353 0.5657 0.208 Uiso 1 1 calc R .
H58B H 0.8610 1.0024 0.4980 0.208 Uiso 1 1 calc R .
H58C H 0.8777 1.1038 0.5159 0.208 Uiso 1 1 calc R .
C59 C 0.91075(18) 1.2050(4) 0.3801(3) 0.0489(14) Uani 1 1 d . .
C60 C 0.9179(3) 1.2835(4) 0.4228(4) 0.077(2) Uani 1 1 d . .
H60A H 0.9139 1.3420 0.4029 0.116 Uiso 1 1 calc R .
H60B H 0.9445 1.2802 0.4587 0.116 Uiso 1 1 calc R .
H60C H 0.8999 1.2780 0.4337 0.116 Uiso 1 1 calc R .
C61 C 0.94139(18) 1.2070(4) 0.3684(4) 0.063(2) Uani 1 1 d . .
H61A H 0.9375 1.1554 0.3430 0.094 Uiso 1 1 calc R .
H61B H 0.9670 1.2029 0.4062 0.094 Uiso 1 1 calc R .
H61C H 0.9393 1.2640 0.3483 0.094 Uiso 1 1 calc R .
C62 C 0.87055(17) 1.2186(4) 0.3225(3) 0.0495(14) Uani 1 1 d . .
H62A H 0.8513 1.2160 0.3309 0.074 Uiso 1 1 calc R .
H62B H 0.8653 1.1705 0.2942 0.074 Uiso 1 1 calc R .
H62C H 0.8693 1.2781 0.3054 0.074 Uiso 1 1 calc R .
C63 C 0.72897(13) 0.6819(3) 0.0440(2) 0.0264(9) Uani 1 1 d . .
C64 C 0.71518(13) 0.6328(4) -0.0085(2) 0.0327(10) Uani 1 1 d . .
H64 H 0.7208 0.5697 -0.0064 0.039 Uiso 1 1 calc R .
C65 C 0.69364(15) 0.6756(3) -0.0630(2) 0.0350(11) Uani 1 1 d . .
H65 H 0.6836 0.6424 -0.0986 0.042 Uiso 1 1 calc R .
C66 C 0.68688(14) 0.7681(4) -0.0646(2) 0.0335(11) Uani 1 1 d . .
H66 H 0.6739 0.8004 -0.1012 0.040 Uiso 1 1 calc R .
C67 C 0.69921(14) 0.8128(3) -0.0127(2) 0.0309(10) Uani 1 1 d . .
H67 H 0.6943 0.8762 -0.0141 0.037 Uiso 1 1 calc R .
C68 C 0.75866(13) 0.9421(3) 0.2219(2) 0.0253(9) Uani 1 1 d . .
C69 C 0.75676(15) 1.0106(3) 0.2552(2) 0.0309(10) Uani 1 1 d . .
H69 H 0.7798 1.0392 0.2868 0.037 Uiso 1 1 calc R .
C70 C 0.72143(16) 1.0371(3) 0.2423(2) 0.0352(11) Uani 1 1 d . .
H70 H 0.7198 1.0863 0.2630 0.042 Uiso 1 1 calc R .
C71 C 0.68881(15) 0.9909(4) 0.1990(2) 0.0352(11) Uani 1 1 d . .
H71 H 0.6647 1.0036 0.1920 0.042 Uiso 1 1 calc R .
C72 C 0.69159(14) 0.9257(3) 0.1657(2) 0.0312(10) Uani 1 1 d . .
H72 H 0.6690 0.8941 0.1356 0.037 Uiso 1 1 calc R .
C1S C 0.5614(2) 0.4207(5) 0.2451(5) 0.151(5) Uiso 1 1 d D .
H1S H 0.5551 0.4189 0.2050 0.181 Uiso 1 1 d R .
Cl1 Cl 0.66195(4) 0.90460(11) 0.03922(6) 0.0485(4) Uani 1 1 d . .
Cl2 Cl 0.69476(3) 0.71337(9) 0.12227(6) 0.0352(3) Uani 1 1 d . .
Cl3 Cl 0.75466(4) 0.95514(8) 0.09862(6) 0.0366(3) Uani 1 1 d . .
Cl4 Cl 0.5249(2) 0.3476(4) 0.2444(4) 0.141(3) Uiso 0.526(9) 1 d PD 1
Cl5 Cl 0.60646(15) 0.3777(5) 0.2914(3) 0.112(2) Uiso 0.526(9) 1 d PD 1
Cl6 Cl 0.55047(16) 0.5274(3) 0.2609(3) 0.107(2) Uiso 0.526(9) 1 d PD 1
Cl7 Cl 0.61290(16) 0.4215(6) 0.2783(3) 0.118(3) Uiso 0.474(9) 1 d PD 2
Cl8 Cl 0.5458(2) 0.5317(5) 0.2279(6) 0.156(4) Uiso 0.474(9) 1 d PD 2
Cl9 Cl 0.5360(3) 0.3292(5) 0.2255(5) 0.172(5) Uiso 0.474(9) 1 d PD 2
N1 N 0.81675(10) 0.6414(2) 0.19438(16) 0.0197(7) Uani 1 1 d . .
N2 N 0.88854(9) 0.5643(2) 0.27079(16) 0.0213(7) Uani 1 1 d . .
N3 N 0.91498(10) 0.7252(2) 0.33249(16) 0.0220(7) Uani 1 1 d . .
N4 N 0.84095(10) 0.7935(2) 0.26253(16) 0.0217(7) Uani 1 1 d . .
N5 N 0.71798(10) 0.7696(3) 0.03970(16) 0.0267(8) Uani 1 1 d . .
N6 N 0.72559(11) 0.9055(3) 0.17484(17) 0.0280(8) Uani 1 1 d . .
Ni1 Ni 0.865421(14) 0.68120(3) 0.26513(2) 0.01849(12) Uani 1 1 d . .
Pt1 Pt 0.724259(5) 0.835019(11) 0.109968(7) 0.02484(7) Uani 1 1 d . .
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'
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_3
C20 C1 N1 125.0(4) .
C20 C1 C2 125.2(4) .
N1 C1 C2 109.3(4) .
C3 C2 C1 107.0(4) .
C3 C2 C63 126.2(4) .
C1 C2 C63 125.1(4) .
C2 C3 C4 107.1(4) .
C2 C3 H3 126.5 .
C4 C3 H3 126.5 .
N1 C4 C5 126.4(4) .
N1 C4 C3 111.0(3) .
C5 C4 C3 122.5(4) .
C6 C5 C4 121.3(4) .
C6 C5 C21 121.1(4) .
C4 C5 C21 117.6(4) .
C5 C6 N2 125.3(4) .
C5 C6 C7 124.7(4) .
N2 C6 C7 109.7(4) .
C8 C7 C6 107.8(4) .
C8 C7 H7 126.1 .
C6 C7 H7 126.1 .
C7 C8 C9 106.9(4) .
C7 C8 H8 126.6 .
C9 C8 H8 126.6 .
N2 C9 C10 125.7(4) .
N2 C9 C8 110.8(4) .
C10 C9 C8 123.5(4) .
C11 C10 C9 121.8(4) .
C11 C10 C35 118.8(4) .
C9 C10 C35 119.3(4) .
C10 C11 N3 125.3(4) .
C10 C11 C12 123.2(4) .
N3 C11 C12 111.0(4) .
C13 C12 C11 107.4(4) .
C13 C12 H12 126.3 .
C11 C12 H12 126.3 .
C12 C13 C14 106.1(4) .
C12 C13 H13 127.0 .
C14 C13 H13 127.0 .
N3 C14 C15 125.1(4) .
N3 C14 C13 111.2(4) .
C15 C14 C13 123.7(4) .
C16 C15 C14 121.3(4) .
C16 C15 C49 117.5(4) .
C14 C15 C49 121.2(4) .
C15 C16 N4 127.4(4) .
C15 C16 C17 122.4(4) .
N4 C16 C17 110.0(4) .
C18 C17 C16 108.5(4) .
C18 C17 H17 125.8 .
C16 C17 H17 125.8 .
C17 C18 C68 124.1(4) .
C17 C18 C19 106.1(4) .
C68 C18 C19 128.3(4) .
C20 C19 N4 124.8(4) .
C20 C19 C18 125.0(4) .
N4 C19 C18 110.1(4) .
C1 C20 C19 121.2(4) .
C1 C20 Pt1 119.1(3) .
C19 C20 Pt1 119.6(3) .
C22 C21 C26 118.9(4) .
C22 C21 C5 117.8(4) .
C26 C21 C5 123.3(4) .
C21 C22 C23 122.2(4) .
C21 C22 H22 118.9 .
C23 C22 H22 118.9 .
C24 C23 C22 117.4(4) .
C24 C23 C27 124.1(4) .
C22 C23 C27 118.5(4) .
C23 C24 C25 122.2(4) .
C23 C24 H24 118.9 .
C25 C24 H24 118.9 .
C26 C25 C24 118.5(4) .
C26 C25 C31 121.4(4) .
C24 C25 C31 120.1(4) .
C25 C26 C21 120.8(4) .
C25 C26 H26 119.6 .
C21 C26 H26 119.6 .
C29 C27 C23 108.3(4) .
C29 C27 C28 108.4(4) .
C23 C27 C28 112.3(4) .
C29 C27 C30 110.2(4) .
C23 C27 C30 109.4(4) .
C28 C27 C30 108.2(4) .
C27 C28 H28A 109.5 .
C27 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
C27 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
C27 C29 H29A 109.5 .
C27 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
C27 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
C27 C30 H30A 109.5 .
C27 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
C27 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
C33 C31 C32 107.4(6) .
C33 C31 C34 113.1(7) .
C32 C31 C34 105.7(6) .
C33 C31 C25 112.1(5) .
C32 C31 C25 111.2(5) .
C34 C31 C25 107.2(5) .
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 .
C40 C35 C36 119.7(4) .
C40 C35 C10 118.2(4) .
C36 C35 C10 121.9(4) .
C35 C36 C37 121.6(4) .
C35 C36 H36 119.2 .
C37 C36 H36 119.2 .
C36 C37 C38 117.3(4) .
C36 C37 C41 120.3(4) .
C38 C37 C41 122.4(4) .
C39 C38 C37 122.9(4) .
C39 C38 H38 118.6 .
C37 C38 H38 118.6 .
C38 C39 C40 117.9(4) .
C38 C39 C45 123.2(4) .
C40 C39 C45 118.8(5) .
C35 C40 C39 120.6(5) .
C35 C40 H40 119.7 .
C39 C40 H40 119.7 .
C42 C41 C44 108.9(7) .
C42 C41 C43 108.4(6) .
C44 C41 C43 110.6(6) .
C42 C41 C37 111.0(5) .
C44 C41 C37 107.8(5) .
C43 C41 C37 110.1(5) .
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 .
C48 C45 C47 108.6(5) .
C48 C45 C39 108.3(4) .
C47 C45 C39 110.8(4) .
C48 C45 C46 111.0(4) .
C47 C45 C46 107.0(5) .
C39 C45 C46 111.2(5) .
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 119.8(4) .
C54 C49 C15 118.7(4) .
C50 C49 C15 121.2(4) .
C49 C50 C51 120.7(5) .
C49 C50 H50 119.6 .
C51 C50 H50 119.6 .
C52 C51 C50 118.0(5) .
C52 C51 C55 121.1(5) .
C50 C51 C55 120.8(5) .
C53 C52 C51 123.3(5) .
C53 C52 H52 118.4 .
C51 C52 H52 118.4 .
C52 C53 C54 117.4(5) .
C52 C53 C59 124.4(5) .
C54 C53 C59 118.3(5) .
C49 C54 C53 120.8(5) .
C49 C54 H54 119.6 .
C53 C54 H54 119.6 .
C57 C55 C56 116.1(9) .
C57 C55 C51 111.0(6) .
C56 C55 C51 114.1(5) .
C57 C55 C58 104.9(9) .
C56 C55 C58 101.4(8) .
C51 C55 C58 108.2(7) .
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 .
C61 C59 C62 110.8(6) .
C61 C59 C53 108.4(5) .
C62 C59 C53 109.1(4) .
C61 C59 C60 109.8(6) .
C62 C59 C60 107.5(5) .
C53 C59 C60 111.3(5) .
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 118.8(4) .
N5 C63 C2 120.7(4) .
C64 C63 C2 120.0(4) .
C65 C64 C63 120.5(5) .
C65 C64 H64 119.8 .
C63 C64 H64 119.8 .
C64 C65 C66 118.5(5) .
C64 C65 H65 120.7 .
C66 C65 H65 120.7 .
C67 C66 C65 119.3(5) .
C67 C66 H66 120.4 .
C65 C66 H66 120.4 .
N5 C67 C66 122.0(4) .
N5 C67 H67 119.0 .
C66 C67 H67 119.0 .
N6 C68 C69 119.4(4) .
N6 C68 C18 120.3(4) .
C69 C68 C18 119.7(4) .
C70 C69 C68 120.4(5) .
C70 C69 H69 119.8 .
C68 C69 H69 119.8 .
C71 C70 C69 118.8(4) .
C71 C70 H70 120.6 .
C69 C70 H70 120.6 .
C70 C71 C72 119.1(4) .
C70 C71 H71 120.5 .
C72 C71 H71 120.5 .
N6 C72 C71 121.9(5) .
N6 C72 H72 119.0 .
C71 C72 H72 119.0 .
Cl9 C1S Cl5 100.8(5) .
Cl9 C1S Cl8 128.4(6) .
Cl5 C1S Cl8 130.5(5) .
Cl9 C1S Cl6 127.0(6) .
Cl5 C1S Cl6 119.6(6) .
Cl8 C1S Cl6 27.1(4) .
Cl9 C1S Cl7 123.6(5) .
Cl5 C1S Cl7 28.0(3) .
Cl8 C1S Cl7 107.1(5) .
Cl6 C1S Cl7 106.7(5) .
Cl9 C1S Cl4 29.5(4) .
Cl5 C1S Cl4 111.3(6) .
Cl8 C1S Cl4 110.6(5) .
Cl6 C1S Cl4 99.8(5) .
Cl7 C1S Cl4 139.2(6) .
Cl9 C1S H1S 84.9 .
Cl5 C1S H1S 106.7 .
Cl8 C1S H1S 84.6 .
Cl6 C1S H1S 111.6 .
Cl7 C1S H1S 91.3 .
Cl4 C1S H1S 107.2 .
C1S Cl4 Cl4 144.7(4) 2_655
C1S Cl9 H1S 32.7 .
C4 N1 C1 105.2(3) .
C4 N1 Ni1 126.8(3) .
C1 N1 Ni1 127.6(3) .
C9 N2 C6 104.7(3) .
C9 N2 Ni1 127.8(3) .
C6 N2 Ni1 127.4(3) .
C14 N3 C11 104.3(4) .
C14 N3 Ni1 128.1(3) .
C11 N3 Ni1 127.4(3) .
C19 N4 C16 105.2(3) .
C19 N4 Ni1 128.9(3) .
C16 N4 Ni1 125.5(3) .
C67 N5 C63 120.2(4) .
C67 N5 Pt1 118.3(3) .
C63 N5 Pt1 121.2(3) .
C68 N6 C72 119.6(4) .
C68 N6 Pt1 121.6(3) .
C72 N6 Pt1 118.1(3) .
N4 Ni1 N1 88.99(14) .
N4 Ni1 N2 175.75(14) .
N1 Ni1 N2 90.55(14) .
N4 Ni1 N3 90.81(14) .
N1 Ni1 N3 176.01(14) .
N2 Ni1 N3 89.94(14) .
C20 Pt1 N5 91.95(15) .
C20 Pt1 N6 93.35(16) .
N5 Pt1 N6 174.70(14) .
C20 Pt1 Cl3 88.73(11) .
N5 Pt1 Cl3 89.98(11) .
N6 Pt1 Cl3 90.28(11) .
C20 Pt1 Cl2 90.33(11) .
N5 Pt1 Cl2 89.93(11) .
N6 Pt1 Cl2 89.90(11) .
Cl3 Pt1 Cl2 179.05(5) .
C20 Pt1 Cl1 179.01(11) .
N5 Pt1 Cl1 87.54(10) .
N6 Pt1 Cl1 87.16(11) .
Cl3 Pt1 Cl1 90.42(5) .
Cl2 Pt1 Cl1 90.52(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C20 1.382(6) .
C1 N1 1.385(5) .
C1 C2 1.446(6) .
C2 C3 1.352(6) .
C2 C63 1.450(6) .
C3 C4 1.421(6) .
C3 H3 0.9500 .
C4 N1 1.376(5) .
C4 C5 1.402(6) .
C5 C6 1.368(6) .
C5 C21 1.498(6) .
C6 N2 1.392(5) .
C6 C7 1.432(6) .
C7 C8 1.341(6) .
C7 H7 0.9500 .
C8 C9 1.430(6) .
C8 H8 0.9500 .
C9 N2 1.380(5) .
C9 C10 1.384(6) .
C10 C11 1.384(6) .
C10 C35 1.502(6) .
C11 N3 1.385(5) .
C11 C12 1.424(6) .
C12 C13 1.354(7) .
C12 H12 0.9500 .
C13 C14 1.442(6) .
C13 H13 0.9500 .
C14 N3 1.376(5) .
C14 C15 1.385(6) .
C15 C16 1.380(6) .
C15 C49 1.489(6) .
C16 N4 1.388(5) .
C16 C17 1.419(6) .
C17 C18 1.351(6) .
C17 H17 0.9500 .
C18 C68 1.444(6) .
C18 C19 1.448(5) .
C19 C20 1.384(6) .
C19 N4 1.386(6) .
C20 Pt1 2.025(4) .
C21 C22 1.385(6) .
C21 C26 1.394(6) .
C22 C23 1.394(6) .
C22 H22 0.9500 .
C23 C24 1.388(6) .
C23 C27 1.531(6) .
C24 C25 1.398(6) .
C24 H24 0.9500 .
C25 C26 1.390(6) .
C25 C31 1.543(6) .
C26 H26 0.9500 .
C27 C29 1.521(7) .
C27 C28 1.543(6) .
C27 C30 1.546(7) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C33 1.503(9) .
C31 C32 1.530(9) .
C31 C34 1.531(10) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C40 1.382(6) .
C35 C36 1.387(7) .
C36 C37 1.394(6) .
C36 H36 0.9500 .
C37 C38 1.394(6) .
C37 C41 1.539(7) .
C38 C39 1.384(7) .
C38 H38 0.9500 .
C39 C40 1.409(6) .
C39 C45 1.537(7) .
C40 H40 0.9500 .
C41 C42 1.502(8) .
C41 C44 1.508(10) .
C41 C43 1.537(8) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C48 1.528(9) .
C45 C47 1.530(8) .
C45 C46 1.542(7) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C54 1.386(7) .
C49 C50 1.393(7) .
C50 C51 1.394(7) .
C50 H50 0.9500 .
C51 C52 1.386(8) .
C51 C55 1.540(8) .
C52 C53 1.383(8) .
C52 H52 0.9500 .
C53 C54 1.411(7) .
C53 C59 1.530(7) .
C54 H54 0.9500 .
C55 C57 1.475(10) .
C55 C56 1.484(12) .
C55 C58 1.583(13) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 C61 1.524(8) .
C59 C62 1.528(9) .
C59 C60 1.547(9) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 N5 1.353(5) .
C63 C64 1.409(6) .
C64 C65 1.377(7) .
C64 H64 0.9500 .
C65 C66 1.383(7) .
C65 H65 0.9500 .
C66 C67 1.375(7) .
C66 H66 0.9500 .
C67 N5 1.340(6) .
C67 H67 0.9500 .
C68 N6 1.354(6) .
C68 C69 1.399(6) .
C69 C70 1.388(6) .
C69 H69 0.9500 .
C70 C71 1.374(8) .
C70 H70 0.9500 .
C71 C72 1.382(7) .
C71 H71 0.9500 .
C72 N6 1.354(5) .
C72 H72 0.9500 .
C1S Cl9 1.609(7) .
C1S Cl5 1.692(8) .
C1S Cl8 1.719(7) .
C1S Cl6 1.761(8) .
C1S Cl7 1.822(7) .
C1S Cl4 1.886(8) .
C1S H1S 0.9800 .
Cl1 Pt1 2.4235(12) .
Cl2 Pt1 2.3237(13) .
Cl3 Pt1 2.3187(13) .
Cl4 Cl4 2.323(16) 2_655
Cl9 H1S 1.8078 .
N1 Ni1 1.935(4) .
N2 Ni1 1.940(3) .
N3 Ni1 1.940(3) .
N4 Ni1 1.931(3) .
N5 Pt1 2.044(4) .
N6 Pt1 2.047(4) .
