#------------------------------------------------------------------------------
#$Date: 2016-03-21 19:00:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178832 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/86/4108626.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_4108626
loop_
_publ_author_name
'Shigeru Yamaguchi'
'Taisuke Katoh'
'Hiroshi Shinokubo'
'Atsuhiro Osuka'
_publ_section_title
;
 Pt(II)- and Pt(IV)-Bridged Cofacial Diporphyrins via Carbon-Transition
 Metal σ-Bonds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14440
_journal_page_last               14441
_journal_paper_doi               10.1021/ja8066385
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C166 H184 N12 Ni2 Pt'
_chemical_formula_weight         2659.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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                 111.967(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   35.482(5)
_cell_length_b                   27.205(5)
_cell_length_c                   17.098(5)
_cell_measurement_reflns_used    7656
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      2.52
_cell_volume                     15306(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      90(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            46944
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         0.97
_exptl_absorpt_coefficient_mu    1.207
_exptl_absorpt_correction_T_max  0.8888
_exptl_absorpt_correction_T_min  0.7943
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_description       prism
_exptl_crystal_F_000             5592
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.302
_refine_diff_density_min         -1.198
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1026
_refine_ls_number_reflns         17454
_refine_ls_number_restraints     278
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0786P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1197
_reflns_number_gt                15120
_reflns_number_total             17454
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8066385_si_004.cif
_cod_data_source_block           71024yamaguchi
_cod_database_code               4108626
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_assembly
_atom_site_disorder_group
C1 C 0.03075(8) 0.91246(10) 1.12968(17) 0.0190(5) Uani 1 1 d . . .
C2 C 0.04577(9) 0.96006(10) 1.11779(18) 0.0201(6) Uani 1 1 d . . .
C3 C 0.07352(9) 0.95171(10) 1.08075(19) 0.0210(6) Uani 1 1 d . . .
H3 H 0.0885 0.9760 1.0647 0.025 Uiso 1 1 calc R . .
C4 C 0.07557(8) 0.90043(10) 1.07102(17) 0.0211(6) Uani 1 1 d . . .
C5 C 0.10364(9) 0.87657(11) 1.04441(18) 0.0234(6) Uani 1 1 d . . .
C6 C 0.10569(9) 0.82588(12) 1.04233(19) 0.0267(6) Uani 1 1 d . . .
C7 C 0.13909(10) 0.79943(12) 1.0341(2) 0.0326(7) Uani 1 1 d . . .
H7 H 0.1627 0.8134 1.0294 0.039 Uiso 1 1 calc R . .
C8 C 0.13064(10) 0.75136(13) 1.0344(2) 0.0338(7) Uani 1 1 d . . .
H8 H 0.1475 0.7248 1.0316 0.041 Uiso 1 1 calc R . .
C9 C 0.09105(9) 0.74764(11) 1.03962(19) 0.0256(6) Uani 1 1 d . . .
C10 C 0.06793(9) 0.70516(11) 1.02215(19) 0.0262(6) Uani 1 1 d . . .
C11 C 0.02765(10) 0.70560(11) 1.01315(19) 0.0272(6) Uani 1 1 d . B .
C12 C -0.00017(11) 0.66611(13) 0.9779(2) 0.0386(8) Uani 1 1 d . . .
H12 H 0.0062 0.6350 0.9607 0.046 Uiso 1 1 calc R . .
C13 C -0.03685(11) 0.68096(13) 0.9736(2) 0.0373(8) Uani 1 1 d . . .
H13 H -0.0615 0.6629 0.9511 0.045 Uiso 1 1 calc R . .
C14 C -0.03193(9) 0.72971(11) 1.00969(19) 0.0265(6) Uani 1 1 d . B .
C15 C -0.06160(9) 0.75516(11) 1.02775(18) 0.0237(6) Uani 1 1 d . . .
C16 C -0.05301(8) 0.79804(11) 1.07430(18) 0.0220(6) Uani 1 1 d . B .
C17 C -0.07820(9) 0.81792(11) 1.11567(19) 0.0243(6) Uani 1 1 d . . .
H17 H -0.1043 0.8064 1.1104 0.029 Uiso 1 1 calc R B .
C18 C -0.05797(9) 0.85571(11) 1.16304(19) 0.0230(6) Uani 1 1 d . B .
H18 H -0.0663 0.8747 1.2003 0.028 Uiso 1 1 calc R . .
C19 C -0.02116(8) 0.86218(10) 1.14712(17) 0.0196(5) Uani 1 1 d . . .
C20 C 0.00261(8) 0.90459(10) 1.16857(17) 0.0180(5) Uani 1 1 d . B .
C21 C 0.13264(9) 0.90492(11) 1.01720(19) 0.0255(6) Uani 1 1 d . . .
C22 C 0.12848(9) 0.90103(11) 0.93311(19) 0.0239(6) Uani 1 1 d . . .
H22 H 0.1063 0.8830 0.8949 0.029 Uiso 1 1 calc R . .
C23 C 0.15612(9) 0.92299(12) 0.90388(19) 0.0257(6) Uani 1 1 d . . .
C24 C 0.18882(10) 0.94813(12) 0.9623(2) 0.0293(7) Uani 1 1 d . . .
H24 H 0.2081 0.9633 0.9436 0.035 Uiso 1 1 calc R . .
C25 C 0.19432(10) 0.95179(12) 1.0475(2) 0.0322(7) Uani 1 1 d . A .
C26 C 0.16515(10) 0.93014(12) 1.0733(2) 0.0288(7) Uani 1 1 d . . .
H26 H 0.1678 0.9329 1.1305 0.035 Uiso 1 1 calc R . .
C27 C 0.15087(9) 0.92034(13) 0.8106(2) 0.0286(7) Uani 1 1 d . . .
C28 C 0.19179(10) 0.90691(15) 0.8033(2) 0.0374(8) Uani 1 1 d . . .
H28A H 0.2019 0.8759 0.8330 0.056 Uiso 1 1 calc R . .
H28B H 0.2116 0.9331 0.8286 0.056 Uiso 1 1 calc R . .
H28C H 0.1878 0.9032 0.7437 0.056 Uiso 1 1 calc R . .
C29 C 0.11995(11) 0.88117(15) 0.7628(2) 0.0382(8) Uani 1 1 d . . .
H29A H 0.1190 0.8788 0.7049 0.057 Uiso 1 1 calc R . .
H29B H 0.0930 0.8903 0.7618 0.057 Uiso 1 1 calc R . .
H29C H 0.1280 0.8494 0.7911 0.057 Uiso 1 1 calc R . .
C30 C 0.13663(12) 0.97058(14) 0.7700(2) 0.0382(8) Uani 1 1 d . . .
H30A H 0.1339 0.9696 0.7108 0.057 Uiso 1 1 calc R . .
H30B H 0.1566 0.9957 0.8001 0.057 Uiso 1 1 calc R . .
H30C H 0.1103 0.9786 0.7731 0.057 Uiso 1 1 calc R . .
C31 C 0.23136(11) 0.97764(16) 1.1117(2) 0.0421(9) Uani 1 1 d DU . .
C32 C 0.2198(2) 1.0187(3) 1.1495(5) 0.050(2) Uani 0.608(8) 1 d P A 1
H32A H 0.2440 1.0334 1.1919 0.075 Uiso 0.608(8) 1 calc PR A 1
H32B H 0.2013 1.0077 1.1766 0.075 Uiso 0.608(8) 1 calc PR A 1
H32C H 0.2060 1.0431 1.1060 0.075 Uiso 0.608(8) 1 calc PR A 1
C33 C 0.25469(19) 0.9377(3) 1.1854(4) 0.0448(18) Uani 0.608(8) 1 d P A 1
H33A H 0.2799 0.9522 1.2249 0.067 Uiso 0.608(8) 1 calc PR A 1
H33B H 0.2611 0.9083 1.1597 0.067 Uiso 0.608(8) 1 calc PR A 1
H33C H 0.2371 0.9287 1.2157 0.067 Uiso 0.608(8) 1 calc PR A 1
C34 C 0.2640(2) 0.9906(4) 1.0773(5) 0.050(2) Uani 0.608(8) 1 d P A 1
H34A H 0.2534 1.0152 1.0325 0.075 Uiso 0.608(8) 1 calc PR A 1
H34B H 0.2718 0.9610 1.0544 0.075 Uiso 0.608(8) 1 calc PR A 1
H34C H 0.2878 1.0040 1.1228 0.075 Uiso 0.608(8) 1 calc PR A 1
C35 C 0.08671(9) 0.65980(12) 1.0021(2) 0.0290(7) Uani 1 1 d . . .
C36 C 0.07910(11) 0.64694(13) 0.9189(2) 0.0402(9) Uani 1 1 d . . .
H36 H 0.0597 0.6652 0.8746 0.048 Uiso 1 1 calc R . .
C37 C 0.09933(12) 0.60784(14) 0.8990(2) 0.0433(9) Uani 1 1 d . A .
C38 C 0.12807(12) 0.58321(15) 0.9663(3) 0.0449(9) Uani 1 1 d . . .
H38 H 0.1421 0.5563 0.9543 0.054 Uiso 1 1 calc R . .
C39 C 0.13737(12) 0.59605(14) 1.0508(2) 0.0412(9) Uani 1 1 d . . .
C40 C 0.11519(11) 0.63443(13) 1.0672(2) 0.0350(7) Uani 1 1 d . . .
H40 H 0.1198 0.6431 1.1239 0.042 Uiso 1 1 calc R . .
C41 C 0.09262(14) 0.59500(17) 0.8066(3) 0.0671(14) Uani 1 1 d DU . .
C42 C 0.1320(2) 0.5947(5) 0.7943(6) 0.115(4) Uani 0.608(8) 1 d PDU A 1
H42A H 0.1291 0.5757 0.7437 0.173 Uiso 0.608(8) 1 calc PR A 1
H42B H 0.1530 0.5796 0.8435 0.173 Uiso 0.608(8) 1 calc PR A 1
H42C H 0.1398 0.6285 0.7877 0.173 Uiso 0.608(8) 1 calc PR A 1
C43 C 0.0764(4) 0.5407(3) 0.7998(7) 0.106(4) Uani 0.608(8) 1 d PDU A 1
H43A H 0.0537 0.5394 0.8192 0.159 Uiso 0.608(8) 1 calc PR A 1
H43B H 0.0983 0.5191 0.8351 0.159 Uiso 0.608(8) 1 calc PR A 1
H43C H 0.0672 0.5298 0.7410 0.159 Uiso 0.608(8) 1 calc PR A 1
C44 C 0.0600(3) 0.6238(3) 0.7442(6) 0.052(2) Uani 0.608(8) 1 d PD A 1
H44A H 0.0542 0.6104 0.6877 0.078 Uiso 0.608(8) 1 calc PR A 1
H44B H 0.0686 0.6582 0.7460 0.078 Uiso 0.608(8) 1 calc PR A 1
H44C H 0.0354 0.6220 0.7574 0.078 Uiso 0.608(8) 1 calc PR A 1
C45 C 0.17174(13) 0.57238(17) 1.1259(3) 0.0528(11) Uani 1 1 d . . .
C46 C 0.19618(15) 0.53696(16) 1.0979(3) 0.0573(12) Uani 1 1 d . . .
H46A H 0.2088 0.5542 1.0638 0.086 Uiso 1 1 calc R . .
H46B H 0.1784 0.5109 1.0642 0.086 Uiso 1 1 calc R . .
H46C H 0.2173 0.5225 1.1474 0.086 Uiso 1 1 calc R . .
C47 C 0.20107(14) 0.6126(2) 1.1801(3) 0.0693(14) Uani 1 1 d . . .
H47A H 0.2228 0.5970 1.2274 0.104 Uiso 1 1 calc R . .
H47B H 0.1860 0.6354 1.2019 0.104 Uiso 1 1 calc R . .
H47C H 0.2129 0.6306 1.1452 0.104 Uiso 1 1 calc R . .
C48 C 0.15247(18) 0.5472(2) 1.1809(4) 0.085(2) Uani 1 1 d . . .
H48A H 0.1738 0.5325 1.2300 0.128 Uiso 1 1 calc R . .
H48B H 0.1339 0.5214 1.1483 0.128 Uiso 1 1 calc R . .
H48C H 0.1373 0.5713 1.1999 0.128 Uiso 1 1 calc R . .
C49 C -0.1031(3) 0.7305(5) 1.0007(7) 0.024(3) Uani 0.512(6) 1 d PU B 3
C50 C -0.1341(3) 0.7508(4) 0.9308(7) 0.0213(18) Uani 0.512(6) 1 d PU B 3
H50 H -0.1292 0.7801 0.9058 0.026 Uiso 0.512(6) 1 calc PR B 3
C51 C -0.1720(4) 0.7285(4) 0.8977(8) 0.0420(17) Uani 0.512(6) 1 d PU B 3
C52 C -0.1788(4) 0.6914(5) 0.9482(9) 0.065(4) Uani 0.512(6) 1 d PU B 3
H52 H -0.2058 0.6791 0.9310 0.078 Uiso 0.512(6) 1 calc PR B 3
C53 C -0.1506(3) 0.6711(4) 1.0201(7) 0.031(2) Uani 0.512(6) 1 d PU B 3
C54 C -0.1121(3) 0.6920(5) 1.0454(7) 0.024(2) Uani 0.512(6) 1 d PU B 3
H54 H -0.0911 0.6797 1.0946 0.029 Uiso 0.512(6) 1 calc PR B 3
C55 C -0.2058(3) 0.7497(3) 0.8240(6) 0.0555(18) Uani 0.512(6) 1 d PDU B 3
C56 C -0.1886(3) 0.7625(4) 0.7535(6) 0.074(3) Uani 0.512(6) 1 d PDU B 3
H56A H -0.1664 0.7863 0.7759 0.111 Uiso 0.512(6) 1 calc PR B 3
H56B H -0.2103 0.7767 0.7046 0.111 Uiso 0.512(6) 1 calc PR B 3
H56C H -0.1784 0.7325 0.7365 0.111 Uiso 0.512(6) 1 calc PR B 3
C57 C -0.2410(3) 0.7112(4) 0.7858(9) 0.080(3) Uani 0.512(6) 1 d PDU B 3
H57A H -0.2295 0.6780 0.7924 0.121 Uiso 0.512(6) 1 calc PR B 3
H57B H -0.2557 0.7181 0.7257 0.121 Uiso 0.512(6) 1 calc PR B 3
H57C H -0.2599 0.7134 0.8154 0.121 Uiso 0.512(6) 1 calc PR B 3
C58 C -0.2210(3) 0.7967(4) 0.8528(7) 0.081(3) Uani 0.512(6) 1 d PDU B 3
H58A H -0.2219 0.7913 0.9089 0.122 Uiso 0.512(6) 1 calc PR B 3
H58B H -0.2484 0.8046 0.8127 0.122 Uiso 0.512(6) 1 calc PR B 3
H58C H -0.2026 0.8239 0.8553 0.122 Uiso 0.512(6) 1 calc PR B 3
C59 C -0.1565(2) 0.6248(3) 1.0643(5) 0.041(2) Uani 0.512(6) 1 d PDU B 3
C60 C -0.1162(2) 0.6088(4) 1.1382(6) 0.067(3) Uani 0.512(6) 1 d PDU B 3
H60A H -0.1203 0.5769 1.1604 0.101 Uiso 0.512(6) 1 calc PR B 3
H60B H -0.1090 0.6334 1.1833 0.101 Uiso 0.512(6) 1 calc PR B 3
H60C H -0.0942 0.6061 1.1169 0.101 Uiso 0.512(6) 1 calc PR B 3
C61 C -0.1890(2) 0.6382(3) 1.1013(5) 0.0429(19) Uani 0.512(6) 1 d PDU B 3
H61A H -0.2146 0.6466 1.0553 0.064 Uiso 0.512(6) 1 calc PR B 3
H61B H -0.1796 0.6665 1.1393 0.064 Uiso 0.512(6) 1 calc PR B 3
H61C H -0.1934 0.6101 1.1327 0.064 Uiso 0.512(6) 1 calc PR B 3
C62 C -0.1714(4) 0.5832(4) 0.9979(6) 0.090(4) Uani 0.512(6) 1 d PDU B 3
H62A H -0.1740 0.5526 1.0258 0.135 Uiso 0.512(6) 1 calc PR B 3
H62B H -0.1518 0.5786 0.9708 0.135 Uiso 0.512(6) 1 calc PR B 3
H62C H -0.1979 0.5921 0.9553 0.135 Uiso 0.512(6) 1 calc PR B 3
C63 C 0.02835(8) 1.00761(10) 1.12488(18) 0.0203(5) Uani 1 1 d . . .
C64 C 0.03708(9) 1.04950(11) 1.0874(2) 0.0245(6) Uani 1 1 d . . .
H64 H 0.0564 1.0474 1.0613 0.029 Uiso 1 1 calc R . .
C65 C 0.01836(9) 1.09352(11) 1.08730(19) 0.0262(6) Uani 1 1 d . . .
H65 H 0.0256 1.1223 1.0648 0.031 Uiso 1 1 calc R . .
C66 C -0.01205(9) 1.09483(11) 1.1216(2) 0.0270(6) Uani 1 1 d . . .
H66 H -0.0272 1.1240 1.1194 0.032 Uiso 1 1 calc R . .
C67 C -0.01930(9) 1.05294(11) 1.1584(2) 0.0234(6) Uani 1 1 d . . .
H67 H -0.0401 1.0538 1.1809 0.028 Uiso 1 1 calc R . .
C1AN C 0.11958(12) 0.07347(16) 1.0035(3) 0.0439(9) Uani 1 1 d . . .
C2AN C 0.10949(13) 0.04261(14) 0.9299(3) 0.0471(10) Uani 1 1 d . . .
H2A1 H 0.1198 0.0093 0.9471 0.071 Uiso 1 1 calc R . .
H2A2 H 0.1219 0.0560 0.8921 0.071 Uiso 1 1 calc R . .
H2A3 H 0.0799 0.0415 0.9006 0.071 Uiso 1 1 calc R . .
C1T C 0.84080(15) 0.8035(2) 0.1847(3) 0.0672(14) Uani 1 1 d . . .
C2T C 0.81737(16) 0.8087(3) 0.0987(3) 0.0796(17) Uani 1 1 d . . .
H2T H 0.8122 0.7808 0.0628 0.095 Uiso 1 1 calc R . .
C3T C 0.80159(17) 0.8541(3) 0.0650(4) 0.0884(18) Uani 1 1 d . . .
H3T H 0.7854 0.8576 0.0067 0.106 Uiso 1 1 calc R . .
C4T C 0.8103(3) 0.8944(3) 0.1195(6) 0.113(3) Uani 1 1 d . . .
H4T H 0.7989 0.9256 0.0991 0.135 Uiso 1 1 calc R . .
C5T C 0.8351(3) 0.8890(3) 0.2017(5) 0.122(3) Uani 1 1 d . . .
H5T H 0.8429 0.9168 0.2377 0.146 Uiso 1 1 calc R . .
C6T C 0.8483(2) 0.8450(3) 0.2310(4) 0.099(3) Uani 1 1 d . . .
H6T H 0.8645 0.8423 0.2894 0.118 Uiso 1 1 calc R . .
C7T C 0.8578(2) 0.7555(3) 0.2201(5) 0.114(3) Uani 1 1 d . . .
H7T1 H 0.8865 0.7594 0.2561 0.171 Uiso 1 1 calc R . .
H7T2 H 0.8552 0.7326 0.1741 0.171 Uiso 1 1 calc R . .
H7T3 H 0.8429 0.7426 0.2537 0.171 Uiso 1 1 calc R . .
C8T C 0.9866(3) 0.7173(3) 0.2655(5) 0.125(3) Uani 1 1 d DU . .
H8T H 0.9771 0.7481 0.2767 0.150 Uiso 1 1 calc R . .
C9T C 0.9694(4) 0.6737(4) 0.2849(6) 0.216(7) Uani 1 1 d D . .
H9T H 0.9486 0.6759 0.3071 0.259 Uiso 1 1 calc R . .
C10T C 0.9838(4) 0.6266(4) 0.2708(7) 0.173(5) Uani 1 1 d D . .
C11T C 0.9774(7) 0.5831(6) 0.3210(13) 0.207(12) Uani 0.50 1 d PD . .
H11A H 0.9697 0.5952 0.3669 0.311 Uiso 0.50 1 calc PR . .
H11B H 1.0027 0.5642 0.3446 0.311 Uiso 0.50 1 calc PR . .
H11C H 0.9558 0.5619 0.2837 0.311 Uiso 0.50 1 calc PR . .
C16T C 0.9626(4) 0.2246(2) 0.1835(4) 0.135(4) Uani 1 1 d . . .
H16T H 0.9372 0.2228 0.1375 0.162 Uiso 1 1 calc R . .
C17T C 0.9969(3) 0.2259(2) 0.1689(3) 0.111(3) Uani 1 1 d . . .
H17T H 0.9952 0.2271 0.1121 0.133 Uiso 1 1 calc R . .
C18T C 0.9637(4) 0.2257(2) 0.2649(4) 0.116(3) Uani 1 1 d . . .
C19T C 0.9347(4) 0.2331(4) 0.2769(11) 0.098(5) Uani 0.50 1 d P . .
H19A H 0.9384 0.2624 0.3123 0.148 Uiso 0.50 1 calc PR . .
H19B H 0.9286 0.2048 0.3057 0.148 Uiso 0.50 1 calc PR . .
H19C H 0.9121 0.2385 0.2230 0.148 Uiso 0.50 1 calc PR . .
C49T C -0.1038(2) 0.7355(4) 1.0024(7) 0.029(4) Uani 0.488(6) 1 d PGU B 4
C50T C -0.1377(2) 0.7574(3) 0.9424(6) 0.041(3) Uani 0.488(6) 1 d PGU B 4
H50T H -0.1354 0.7891 0.9211 0.049 Uiso 0.488(6) 1 calc PR B 4
C51T C -0.1748(2) 0.7331(3) 0.9137(4) 0.045(3) Uani 0.488(6) 1 d PGU B 4
C52T C -0.1780(2) 0.6868(3) 0.9450(6) 0.048(3) Uani 0.488(6) 1 d PGU B 4
H52T H -0.2034 0.6701 0.9253 0.058 Uiso 0.488(6) 1 calc PR B 4
C53T C -0.1442(3) 0.6648(4) 1.0049(6) 0.033(2) Uani 0.488(6) 1 d PGU B 4
C54T C -0.1070(3) 0.6892(4) 1.0337(6) 0.025(3) Uani 0.488(6) 1 d PGU B 4
H54T H -0.0839 0.6741 1.0746 0.030 Uiso 0.488(6) 1 calc PR B 4
C55T C -0.2113(2) 0.7498(4) 0.8274(5) 0.101(5) Uani 0.488(6) 1 d PGDU B 4
C56T C -0.1974(3) 0.7927(5) 0.7872(8) 0.102(5) Uani 0.488(6) 1 d PDU B 4
H56D H -0.2166 0.7972 0.7291 0.153 Uiso 0.488(6) 1 calc PR B 4
H56E H -0.1703 0.7857 0.7871 0.153 Uiso 0.488(6) 1 calc PR B 4
H56F H -0.1964 0.8227 0.8196 0.153 Uiso 0.488(6) 1 calc PR B 4
C58T C -0.2441(3) 0.7655(5) 0.8626(7) 0.096(4) Uani 0.488(6) 1 d PDU B 4
H58D H -0.2338 0.7930 0.9020 0.145 Uiso 0.488(6) 1 calc PR B 4
H58E H -0.2503 0.7377 0.8922 0.145 Uiso 0.488(6) 1 calc PR B 4
H58F H -0.2688 0.7758 0.8159 0.145 Uiso 0.488(6) 1 calc PR B 4
C57T C -0.2259(4) 0.7046(4) 0.7664(8) 0.101(5) Uani 0.488(6) 1 d PDU B 4
H57D H -0.2466 0.7153 0.7129 0.152 Uiso 0.488(6) 1 calc PR B 4
H57E H -0.2375 0.6796 0.7923 0.152 Uiso 0.488(6) 1 calc PR B 4
H57F H -0.2028 0.6906 0.7560 0.152 Uiso 0.488(6) 1 calc PR B 4
C59T C -0.1495(3) 0.6123(4) 1.0412(7) 0.069(3) Uani 0.488(6) 1 d PDU B 4
C60T C -0.1936(2) 0.5934(4) 0.9906(8) 0.067(4) Uani 0.488(6) 1 d PDU B 4
H60D H -0.1994 0.5960 0.9300 0.100 Uiso 0.488(6) 1 calc PR B 4
H60E H -0.2131 0.6134 1.0047 0.100 Uiso 0.488(6) 1 calc PR B 4
H60F H -0.1959 0.5590 1.0053 0.100 Uiso 0.488(6) 1 calc PR B 4
C61T C -0.1179(3) 0.5782(3) 1.0264(8) 0.089(4) Uani 0.488(6) 1 d PDU B 4
H61D H -0.0912 0.5942 1.0473 0.134 Uiso 0.488(6) 1 calc PR B 4
H61E H -0.1261 0.5716 0.9659 0.134 Uiso 0.488(6) 1 calc PR B 4
H61F H -0.1163 0.5471 1.0565 0.134 Uiso 0.488(6) 1 calc PR B 4
C62T C -0.1409(5) 0.6200(5) 1.1357(7) 0.125(6) Uani 0.488(6) 1 d PDU B 4
H62D H -0.1278 0.5905 1.1672 0.187 Uiso 0.488(6) 1 calc PR B 4
H62E H -0.1665 0.6261 1.1435 0.187 Uiso 0.488(6) 1 calc PR B 4
H62F H -0.1228 0.6483 1.1565 0.187 Uiso 0.488(6) 1 calc PR B 4
C32U C 0.2259(5) 0.9871(8) 1.1918(10) 0.090(7) Uani 0.392(8) 1 d P A 2
H32D H 0.2525 0.9917 1.2371 0.135 Uiso 0.392(8) 1 calc PR A 2
H32E H 0.2121 0.9591 1.2053 0.135 Uiso 0.392(8) 1 calc PR A 2
H32F H 0.2095 1.0168 1.1863 0.135 Uiso 0.392(8) 1 calc PR A 2
C33U C 0.2691(3) 0.9566(8) 1.1117(12) 0.102(8) Uani 0.392(8) 1 d PD A 2
H33D H 0.2919 0.9779 1.1439 0.153 Uiso 0.392(8) 1 calc PR A 2
H33E H 0.2677 0.9538 1.0536 0.153 Uiso 0.392(8) 1 calc PR A 2
H33F H 0.2731 0.9239 1.1377 0.153 Uiso 0.392(8) 1 calc PR A 2
C34U C 0.2314(6) 1.0298(5) 1.0753(12) 0.107(6) Uani 0.392(8) 1 d PDU A 2
H34D H 0.2057 1.0463 1.0673 0.160 Uiso 0.392(8) 1 calc PR A 2
H34E H 0.2347 1.0273 1.0210 0.160 Uiso 0.392(8) 1 calc PR A 2
H34F H 0.2540 1.0489 1.1147 0.160 Uiso 0.392(8) 1 calc PR A 2
C42U C 0.1090(4) 0.5458(3) 0.7955(8) 0.064(4) Uani 0.392(8) 1 d PDU A 2
H42D H 0.0986 0.5372 0.7355 0.096 Uiso 0.392(8) 1 calc PR A 2
H42E H 0.1003 0.5209 0.8268 0.096 Uiso 0.392(8) 1 calc PR A 2
H42F H 0.1387 0.5471 0.8171 0.096 Uiso 0.392(8) 1 calc PR A 2
C43U C 0.1194(4) 0.6337(5) 0.7827(10) 0.099(6) Uani 0.392(8) 1 d PDU A 2
H43D H 0.1180 0.6274 0.7252 0.149 Uiso 0.392(8) 1 calc PR A 2
H43E H 0.1477 0.6309 0.8222 0.149 Uiso 0.392(8) 1 calc PR A 2
H43F H 0.1094 0.6669 0.7859 0.149 Uiso 0.392(8) 1 calc PR A 2
C44U C 0.0498(2) 0.6034(5) 0.7462(10) 0.057(4) Uani 0.392(8) 1 d PD A 2
H44D H 0.0422 0.6377 0.7500 0.086 Uiso 0.392(8) 1 calc PR A 2
H44E H 0.0314 0.5816 0.7606 0.086 Uiso 0.392(8) 1 calc PR A 2
H44F H 0.0479 0.5965 0.6886 0.086 Uiso 0.392(8) 1 calc PR A 2
N1 N 0.04771(7) 0.87635(9) 1.09668(14) 0.0192(5) Uani 1 1 d . . .
N2 N 0.07697(7) 0.79365(9) 1.04826(15) 0.0218(5) Uani 1 1 d . . .
N3 N 0.00778(7) 0.74478(9) 1.03224(15) 0.0223(5) Uani 1 1 d . . .
N4 N -0.01790(7) 0.82517(9) 1.09458(15) 0.0191(5) Uani 1 1 d . B .
N5 N 0.00151(7) 1.01038(9) 1.16451(15) 0.0207(5) Uani 1 1 d . B .
N1AN N 0.12714(14) 0.09740(18) 1.0614(2) 0.0694(12) Uani 1 1 d . . .
Ni1 Ni 0.028962(10) 0.809615(13) 1.06925(2) 0.01812(9) Uani 1 1 d . B .
Pt1 Pt 0.0000 0.955626(5) 1.2500 0.01717(6) Uani 1 2 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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
N1 C1 C20 125.5(2) . .
N1 C1 C2 109.9(2) . .
C20 C1 C2 124.6(2) . .
C3 C2 C1 106.4(2) . .
C3 C2 C63 125.7(3) . .
C1 C2 C63 126.4(3) . .
C2 C3 C4 107.2(2) . .
C2 C3 H3 126.4 . .
C4 C3 H3 126.4 . .
N1 C4 C5 124.2(3) . .
N1 C4 C3 110.8(2) . .
C5 C4 C3 124.9(3) . .
C6 C5 C4 121.4(3) . .
C6 C5 C21 117.3(3) . .
C4 C5 C21 121.3(3) . .
N2 C6 C5 125.9(3) . .
N2 C6 C7 110.4(3) . .
C5 C6 C7 123.7(3) . .
C8 C7 C6 107.1(3) . .
C8 C7 H7 126.4 . .
C6 C7 H7 126.4 . .
C7 C8 C9 107.0(3) . .
C7 C8 H8 126.5 . .
C9 C8 H8 126.5 . .
N2 C9 C10 125.0(3) . .
N2 C9 C8 110.1(3) . .
C10 C9 C8 123.9(3) . .
C11 C10 C9 121.5(3) . .
C11 C10 C35 120.8(3) . .
C9 C10 C35 117.2(3) . .
C10 C11 N3 125.4(3) . .
C10 C11 C12 124.3(3) . .
N3 C11 C12 110.2(3) . .
C13 C12 C11 107.4(3) . .
C13 C12 H12 126.3 . .
C11 C12 H12 126.3 . .
C12 C13 C14 107.1(3) . .
C12 C13 H13 126.5 . .
C14 C13 H13 126.5 . .
N3 C14 C15 124.8(3) . .
N3 C14 C13 109.9(3) . .
C15 C14 C13 124.9(3) . .
C16 C15 C14 121.8(3) . .
C16 C15 C49T 116.9(6) . .
C14 C15 C49T 121.2(6) . .
C16 C15 C49 121.8(6) . .
C14 C15 C49 116.1(6) . .
C49T C15 C49 5.2(10) . .
N4 C16 C15 125.6(3) . .
N4 C16 C17 110.2(2) . .
C15 C16 C17 123.9(3) . .
C18 C17 C16 107.2(3) . .
C18 C17 H17 126.4 . .
C16 C17 H17 126.4 . .
C17 C18 C19 107.3(3) . .
C17 C18 H18 126.3 . .
C19 C18 H18 126.3 . .
N4 C19 C20 125.7(2) . .
N4 C19 C18 109.6(2) . .
C20 C19 C18 123.6(3) . .
C19 C20 C1 117.9(2) . .
C19 C20 Pt1 125.4(2) . .
C1 C20 Pt1 116.78(19) . .
C26 C21 C22 119.6(3) . .
C26 C21 C5 122.5(3) . .
C22 C21 C5 117.6(3) . .
C23 C22 C21 121.4(3) . .
C23 C22 H22 119.3 . .
C21 C22 H22 119.3 . .
C22 C23 C24 117.6(3) . .
C22 C23 C27 121.6(3) . .
C24 C23 C27 120.8(3) . .
C23 C24 C25 122.4(3) . .
C23 C24 H24 118.8 . .
C25 C24 H24 118.8 . .
C24 C25 C26 117.8(3) . .
C24 C25 C31 121.8(3) . .
C26 C25 C31 120.3(3) . .
C21 C26 C25 121.1(3) . .
C21 C26 H26 119.4 . .
C25 C26 H26 119.4 . .
C29 C27 C30 109.3(3) . .
C29 C27 C23 111.8(3) . .
C30 C27 C23 108.7(3) . .
C29 C27 C28 107.4(3) . .
C30 C27 C28 109.6(3) . .
C23 C27 C28 110.0(3) . .
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 . .
C32 C31 C33U 136.8(8) . .
C32 C31 C32U 44.1(9) . .
C33U C31 C32U 120.5(12) . .
C32 C31 C34 112.6(6) . .
C33U C31 C34 42.2(9) . .
C32U C31 C34 134.4(6) . .
C32 C31 C25 111.7(4) . .
C33U C31 C25 111.2(7) . .
C32U C31 C25 111.8(5) . .
C34 C31 C25 113.7(4) . .
C32 C31 C34U 60.6(9) . .
C33U C31 C34U 102.8(13) . .
C32U C31 C34U 103.5(12) . .
C34 C31 C34U 61.2(9) . .
C25 C31 C34U 105.2(7) . .
C32 C31 C33 108.7(5) . .
C33U C31 C33 62.5(11) . .
C32U C31 C33 66.7(10) . .
C34 C31 C33 102.2(5) . .
C25 C31 C33 107.4(4) . .
C34U C31 C33 147.3(7) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
C40 C35 C36 120.3(3) . .
C40 C35 C10 118.8(3) . .
C36 C35 C10 120.5(3) . .
C35 C36 C37 121.4(3) . .
C35 C36 H36 119.3 . .
C37 C36 H36 119.3 . .
C38 C37 C36 116.7(3) . .
C38 C37 C41 121.4(3) . .
C36 C37 C41 121.7(3) . .
C37 C38 C39 123.4(3) . .
C37 C38 H38 118.3 . .
C39 C38 H38 118.3 . .
C40 C39 C38 117.4(3) . .
C40 C39 C45 118.3(3) . .
C38 C39 C45 124.2(3) . .
C35 C40 C39 120.7(3) . .
C35 C40 H40 119.7 . .
C39 C40 H40 119.7 . .
C44 C41 C42 115.3(6) . .
C44 C41 C42U 128.4(7) . .
C42 C41 C42U 63.2(6) . .
C44 C41 C44U 26.0(5) . .
C42 C41 C44U 131.8(9) . .
C42U C41 C44U 113.0(6) . .
C44 C41 C37 113.4(5) . .
C42 C41 C37 110.6(5) . .
C42U C41 C37 114.3(6) . .
C44U C41 C37 113.4(7) . .
C44 C41 C43U 81.1(7) . .
C42 C41 C43U 43.6(6) . .
C42U C41 C43U 105.4(6) . .
C44U C41 C43U 105.9(6) . .
C37 C41 C43U 103.7(7) . .
C44 C41 C43 106.2(5) . .
C42 C41 C43 108.7(6) . .
C42U C41 C43 45.6(6) . .
C44U C41 C43 81.1(6) . .
C37 C41 C43 101.5(5) . .
C43U C41 C43 148.2(7) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
C41 C44 H44A 109.5 . .
C41 C44 H44B 109.5 . .
C41 C44 H44C 109.5 . .
C46 C45 C48 111.0(4) . .
C46 C45 C39 112.1(4) . .
C48 C45 C39 107.8(4) . .
C46 C45 C47 107.8(4) . .
C48 C45 C47 107.7(4) . .
C39 C45 C47 110.3(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 . .
C50 C49 C54 119.5(7) . .
C50 C49 C15 116.6(8) . .
C54 C49 C15 123.7(8) . .
C51 C50 C49 120.5(7) . .
C51 C50 H50 119.7 . .
C49 C50 H50 119.7 . .
C50 C51 C52 115.2(8) . .
C50 C51 C55 121.7(8) . .
C52 C51 C55 121.8(9) . .
C53 C52 C51 127.0(8) . .
C53 C52 H52 116.5 . .
C51 C52 H52 116.5 . .
C52 C53 C54 114.5(8) . .
C52 C53 C59 125.8(8) . .
C54 C53 C59 119.1(9) . .
C53 C54 C49 122.2(7) . .
C53 C54 H54 118.9 . .
C49 C54 H54 118.9 . .
C51 C55 C58 108.5(8) . .
C51 C55 C57 110.9(9) . .
C58 C55 C57 111.5(7) . .
C51 C55 C56 108.1(8) . .
C58 C55 C56 110.0(7) . .
C57 C55 C56 107.7(7) . .
C53 C59 C62 108.3(7) . .
C53 C59 C61 105.7(6) . .
C62 C59 C61 111.6(6) . .
C53 C59 C60 111.9(8) . .
C62 C59 C60 110.1(7) . .
C61 C59 C60 109.2(6) . .
N5 C63 C64 119.9(3) . .
N5 C63 C2 119.2(2) . .
C64 C63 C2 120.8(3) . .
C65 C64 C63 121.5(3) . .
C65 C64 H64 119.2 . .
C63 C64 H64 119.2 . .
C64 C65 C66 118.0(3) . .
C64 C65 H65 121.0 . .
C66 C65 H65 121.0 . .
C67 C66 C65 118.3(3) . .
C67 C66 H66 120.8 . .
C65 C66 H66 120.8 . .
N5 C67 C66 123.7(3) . .
N5 C67 H67 118.2 . .
C66 C67 H67 118.2 . .
N1AN C1AN C2AN 179.2(5) . .
C1AN C2AN H2A1 109.5 . .
C1AN C2AN H2A2 109.5 . .
H2A1 C2AN H2A2 109.5 . .
C1AN C2AN H2A3 109.5 . .
H2A1 C2AN H2A3 109.5 . .
H2A2 C2AN H2A3 109.5 . .
C6T C1T C2T 116.3(6) . .
C6T C1T C7T 122.8(6) . .
C2T C1T C7T 120.9(6) . .
C3T C2T C1T 121.0(6) . .
C3T C2T H2T 119.5 . .
C1T C2T H2T 119.5 . .
C2T C3T C4T 117.8(6) . .
C2T C3T H3T 121.1 . .
C4T C3T H3T 121.1 . .
C5T C4T C3T 120.1(7) . .
C5T C4T H4T 120.0 . .
C3T C4T H4T 120.0 . .
C6T C5T C4T 119.6(7) . .
C6T C5T H5T 120.2 . .
C4T C5T H5T 120.2 . .
C5T C6T C1T 125.0(7) . .
C5T C6T H6T 117.5 . .
C1T C6T H6T 117.5 . .
C1T C7T H7T1 109.5 . .
C1T C7T H7T2 109.5 . .
H7T1 C7T H7T2 109.5 . .
C1T C7T H7T3 109.5 . .
H7T1 C7T H7T3 109.5 . .
H7T2 C7T H7T3 109.5 . .
C8T C8T C9T 123.9(6) 2_755 .
C8T C8T H8T 118.1 2_755 .
C9T C8T H8T 118.1 . .
C8T C9T C10T 119.6(11) . .
C8T C9T H9T 120.2 . .
C10T C9T H9T 120.2 . .
C9T C10T C11T 117.5(12) . .
C9T C10T C10T 116.5(6) . 2_755
C11T C10T C10T 123.0(12) . 2_755
C10T C11T H11A 109.5 . .
C10T C11T H11B 109.5 . .
H11A C11T H11B 109.5 . .
C10T C11T H11C 109.5 . .
H11A C11T H11C 109.5 . .
H11B C11T H11C 109.5 . .
C17T C16T C18T 120.5(10) . .
C17T C16T H16T 119.8 . .
C18T C16T H16T 119.8 . .
C16T C17T C18T 122.8(7) . 2_755
C16T C17T H17T 118.6 . .
C18T C17T H17T 118.6 2_755 .
C19T C18T C16T 119.9(14) . .
C19T C18T C17T 122.5(11) . 2_755
C16T C18T C17T 116.6(10) . 2_755
C18T C19T H19A 109.5 . .
C18T C19T H19B 109.5 . .
H19A C19T H19B 109.5 . .
C18T C19T H19C 109.5 . .
H19A C19T H19C 109.5 . .
H19B C19T H19C 109.5 . .
C50T C49T C54T 120.0 . .
C50T C49T C15 123.8(6) . .
C54T C49T C15 115.6(6) . .
C51T C50T C49T 120.0 . .
C51T C50T H50T 120.0 . .
C49T C50T H50T 120.0 . .
C50T C51T C52T 120.0 . .
C50T C51T C55T 121.1 . .
C52T C51T C55T 116.8 . .
C51T C52T C53T 120.0 . .
C51T C52T H52T 120.0 . .
C53T C52T H52T 120.0 . .
C54T C53T C52T 120.0 . .
C54T C53T C59T 121.6(6) . .
C52T C53T C59T 118.4(6) . .
C53T C54T C49T 120.0 . .
C53T C54T H54T 120.0 . .
C49T C54T H54T 120.0 . .
C56T C55T C58T 112.2(7) . .
C56T C55T C57T 112.5(7) . .
C58T C55T C57T 111.2(7) . .
C56T C55T C51T 110.0(5) . .
C58T C55T C51T 100.5(5) . .
C57T C55T C51T 109.8(7) . .
C62T C59T C61T 112.3(8) . .
C62T C59T C60T 113.0(7) . .
C61T C59T C60T 110.4(7) . .
C62T C59T C53T 106.3(9) . .
C61T C59T C53T 105.8(7) . .
C60T C59T C53T 108.6(8) . .
C31 C32U H32D 109.5 . .
C31 C32U H32E 109.5 . .
H32D C32U H32E 109.5 . .
C31 C32U H32F 109.5 . .
H32D C32U H32F 109.5 . .
H32E C32U H32F 109.5 . .
C31 C33U H33D 109.5 . .
C31 C33U H33E 109.5 . .
H33D C33U H33E 109.5 . .
C31 C33U H33F 109.5 . .
H33D C33U H33F 109.5 . .
H33E C33U H33F 109.5 . .
C31 C34U H34D 109.5 . .
C31 C34U H34E 109.5 . .
H34D C34U H34E 109.5 . .
C31 C34U H34F 109.5 . .
H34D C34U H34F 109.5 . .
H34E C34U H34F 109.5 . .
C41 C42U H42D 109.5 . .
C41 C42U H42E 109.5 . .
H42D C42U H42E 109.5 . .
C41 C42U H42F 109.5 . .
H42D C42U H42F 109.5 . .
H42E C42U H42F 109.5 . .
C41 C43U H43D 109.5 . .
C41 C43U H43E 109.5 . .
H43D C43U H43E 109.5 . .
C41 C43U H43F 109.5 . .
H43D C43U H43F 109.5 . .
H43E C43U H43F 109.5 . .
C41 C44U H44D 109.5 . .
C41 C44U H44E 109.5 . .
H44D C44U H44E 109.5 . .
C41 C44U H44F 109.5 . .
H44D C44U H44F 109.5 . .
H44E C44U H44F 109.5 . .
C1 N1 C4 105.4(2) . .
C1 N1 Ni1 127.33(18) . .
C4 N1 Ni1 126.09(18) . .
C9 N2 C6 105.2(2) . .
C9 N2 Ni1 127.6(2) . .
C6 N2 Ni1 127.1(2) . .
C14 N3 C11 105.3(2) . .
C14 N3 Ni1 126.6(2) . .
C11 N3 Ni1 127.7(2) . .
C16 N4 C19 105.4(2) . .
C16 N4 Ni1 127.23(19) . .
C19 N4 Ni1 126.75(19) . .
C67 N5 C63 118.1(2) . .
C67 N5 Pt1 120.24(19) . .
C63 N5 Pt1 120.75(19) . .
N4 Ni1 N2 177.88(10) . .
N4 Ni1 N3 90.67(10) . .
N2 Ni1 N3 89.76(10) . .
N4 Ni1 N1 89.23(10) . .
N2 Ni1 N1 90.52(10) . .
N3 Ni1 N1 175.18(10) . .
C20 Pt1 C20 91.67(15) 2_557 .
C20 Pt1 N5 89.31(11) 2_557 2_557
C20 Pt1 N5 178.55(9) . 2_557
C20 Pt1 N5 178.55(9) 2_557 .
C20 Pt1 N5 89.31(11) . .
N5 Pt1 N5 89.73(13) 2_557 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.378(3) .
C1 C20 1.408(4) .
C1 C2 1.444(4) .
C2 C3 1.374(4) .
C2 C63 1.458(4) .
C3 C4 1.410(4) .
C3 H3 0.9500 .
C4 N1 1.387(3) .
C4 C5 1.400(4) .
C5 C6 1.382(4) .
C5 C21 1.493(4) .
C6 N2 1.377(4) .
C6 C7 1.437(4) .
C7 C8 1.342(5) .
C7 H7 0.9500 .
C8 C9 1.444(4) .
C8 H8 0.9500 .
C9 N2 1.376(4) .
C9 C10 1.383(4) .
C10 C11 1.379(4) .
C10 C35 1.502(4) .
C11 N3 1.383(4) .
C11 C12 1.431(4) .
C12 C13 1.339(5) .
C12 H12 0.9500 .
C13 C14 1.445(4) .
C13 H13 0.9500 .
C14 N3 1.377(4) .
C14 C15 1.388(4) .
C15 C16 1.381(4) .
C15 C49T 1.493(8) .
C15 C49 1.523(10) .
C16 N4 1.376(4) .
C16 C17 1.437(4) .
C17 C18 1.339(4) .
C17 H17 0.9500 .
C18 C19 1.441(4) .
C18 H18 0.9500 .
C19 N4 1.383(4) .
C19 C20 1.395(4) .
C20 Pt1 1.993(3) .
C21 C26 1.376(4) .
C21 C22 1.393(4) .
C22 C23 1.391(4) .
C22 H22 0.9500 .
C23 C24 1.395(4) .
C23 C27 1.536(4) .
C24 C25 1.398(5) .
C24 H24 0.9500 .
C25 C26 1.398(4) .
C25 C31 1.532(5) .
C26 H26 0.9500 .
C27 C29 1.528(5) .
C27 C30 1.531(5) .
C27 C28 1.547(4) .
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 C32 1.425(8) .
C31 C33U 1.455(9) .
C31 C32U 1.476(12) .
C31 C34 1.525(7) .
C31 C34U 1.551(9) .
C31 C33 1.635(8) .
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 1.377(4) .
C35 C36 1.390(5) .
C36 C37 1.395(5) .
C36 H36 0.9500 .
C37 C38 1.391(5) .
C37 C41 1.547(5) .
C38 C39 1.401(5) .
C38 H38 0.9500 .
C39 C40 1.398(4) .
C39 C45 1.542(5) .
C40 H40 0.9500 .
C41 C44 1.473(7) .
C41 C42 1.488(7) .
C41 C42U 1.499(6) .
C41 C44U 1.500(6) .
C41 C43U 1.572(6) .
C41 C43 1.573(7) .
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 C46 1.490(6) .
C45 C48 1.518(7) .
C45 C47 1.554(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 C50 1.400(10) .
C49 C54 1.403(11) .
C50 C51 1.389(11) .
C50 H50 0.9500 .
C51 C52 1.406(13) .
C51 C55 1.492(13) .
C52 C53 1.379(13) .
C52 H52 0.9500 .
C53 C54 1.391(11) .
C53 C59 1.522(14) .
C54 H54 0.9500 .
C55 C58 1.539(8) .
C55 C57 1.573(9) .
C55 C56 1.582(8) .
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 C62 1.549(8) .
C59 C61 1.553(7) .
C59 C60 1.577(8) .
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 1.362(3) .
C63 C64 1.398(4) .
C64 C65 1.369(4) .
C64 H64 0.9500 .
C65 C66 1.409(4) .
C65 H65 0.9500 .
C66 C67 1.372(4) .
C66 H66 0.9500 .
C67 N5 1.356(4) .
C67 H67 0.9500 .
C1AN N1AN 1.130(6) .
C1AN C2AN 1.442(6) .
C2AN H2A1 0.9800 .
C2AN H2A2 0.9800 .
C2AN H2A3 0.9800 .
C1T C6T 1.347(8) .
C1T C2T 1.400(7) .
C1T C7T 1.470(9) .
C2T C3T 1.389(9) .
C2T H2T 0.9500 .
C3T C4T 1.396(9) .
C3T H3T 0.9500 .
C4T C5T 1.359(11) .
C4T H4T 0.9500 .
C5T C6T 1.314(10) .
C5T H5T 0.9500 .
C6T H6T 0.9500 .
C7T H7T1 0.9800 .
C7T H7T2 0.9800 .
C7T H7T3 0.9800 .
C8T C8T 1.249(17) 2_755
C8T C9T 1.429(8) .
C8T H8T 0.9500 .
C9T C10T 1.431(9) .
C9T H9T 0.9500 .
C10T C11T 1.528(10) .
C10T C10T 1.56(2) 2_755
C11T H11A 0.9800 .
C11T H11B 0.9800 .
C11T H11C 0.9800 .
C16T C17T 1.331(13) .
C16T C18T 1.379(9) .
C16T H16T 0.9500 .
C17T C18T 1.431(13) 2_755
C17T H17T 0.9500 .
C18T C19T 1.140(15) .
C18T C17T 1.431(13) 2_755
C19T H19A 0.9800 .
C19T H19B 0.9800 .
C19T H19C 0.9800 .
C49T C50T 1.3900 .
C49T C54T 1.3900 .
C50T C51T 1.3900 .
C50T H50T 0.9500 .
C51T C52T 1.3900 .
C51T C55T 1.6217 .
C52T C53T 1.3900 .
C52T H52T 0.9500 .
C53T C54T 1.3900 .
C53T C59T 1.596(14) .
C54T H54T 0.9500 .
C55T C56T 1.526(8) .
C55T C58T 1.558(8) .
C55T C57T 1.570(8) .
C56T H56D 0.9800 .
C56T H56E 0.9800 .
C56T H56F 0.9800 .
C58T H58D 0.9800 .
C58T H58E 0.9800 .
C58T H58F 0.9800 .
C57T H57D 0.9800 .
C57T H57E 0.9800 .
C57T H57F 0.9800 .
C59T C62T 1.542(9) .
C59T C61T 1.550(9) .
C59T C60T 1.564(8) .
C60T H60D 0.9800 .
C60T H60E 0.9800 .
C60T H60F 0.9800 .
C61T H61D 0.9800 .
C61T H61E 0.9800 .
C61T H61F 0.9800 .
C62T H62D 0.9800 .
C62T H62E 0.9800 .
C62T H62F 0.9800 .
C32U H32D 0.9800 .
C32U H32E 0.9800 .
C32U H32F 0.9800 .
C33U H33D 0.9800 .
C33U H33E 0.9800 .
C33U H33F 0.9800 .
C34U H34D 0.9800 .
C34U H34E 0.9800 .
C34U H34F 0.9800 .
C42U H42D 0.9800 .
C42U H42E 0.9800 .
C42U H42F 0.9800 .
C43U H43D 0.9800 .
C43U H43E 0.9800 .
C43U H43F 0.9800 .
C44U H44D 0.9800 .
C44U H44E 0.9800 .
C44U H44F 0.9800 .
N1 Ni1 1.930(2) .
N2 Ni1 1.917(2) .
N3 Ni1 1.929(2) .
N4 Ni1 1.916(2) .
N5 Pt1 2.102(2) .
Pt1 C20 1.993(3) 2_557
Pt1 N5 2.102(2) 2_557
