#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:30:25 +0300 (Fri, 05 May 2023) $
#$Revision: 283328 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/24/7712437.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_7712437
loop_
_publ_author_name
'Stephens, Liam J.'
'Dallerba, Elena'
'Kelderman, Jenisi T. A.'
'Levina, Aviva'
'Werrett, Melissa V.'
'Lay, Peter A.'
'Massi, Massimiliano'
'Andrews, Philip C.'
_publ_section_title
;
 Synthesis and the photophysical and biological properties of tricarbonyl
 Re(I) diimine complexes bound to thiotetrazolato ligands.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4835
_journal_page_last               4848
_journal_paper_doi               10.1039/d2dt03237f
_journal_volume                  52
_journal_year                    2023
_chemical_formula_sum            'C53 H80 N4 Ni3.72 O21 Pt8.28'
_chemical_formula_weight         2942.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-01-29 deposited with the CCDC.	2023-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.099(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.4147(14)
_cell_length_b                   13.4345(8)
_cell_length_c                   24.8815(15)
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.7965
_cell_measurement_theta_min      2.274
_cell_volume                     6764.3(7)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'SCHAKAL99 (Keller, 1999)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'PHOTON2 area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            43980
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.732
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    18.128
_exptl_absorpt_correction_T_max  0.0857
_exptl_absorpt_correction_T_min  0.0315
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption corrections SADABS).
 R(int) = 0.1743 (selected reflections only, before parameter refinement)
 R(int) = 0.0676 (selected reflections only, after parameter refinement)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.890
_exptl_crystal_description       prism
_exptl_crystal_F_000             5376
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.727
_refine_diff_density_min         -2.928
_refine_diff_density_rms         0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.237
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         6602
_refine_ls_number_restraints     244
_refine_ls_restrained_S_all      1.230
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+297.0019P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0962
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5906
_reflns_number_total             6602
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03237f2.cif
_cod_data_source_block           Ni291Pt909
_cod_depositor_comments
'Adding full bibliography for 7712436--7712441.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7712437
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.139
_shelx_estimated_absorpt_t_max   0.220
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.5000 0.00047(5) 0.2500 0.02156(15) Uani 1 2 d S T P A .
Pt2 Pt 0.54788(2) 0.18287(3) 0.30466(2) 0.02313(13) Uani 1 1 d . . . . .
Pt3 Pt 0.59944(2) 0.23050(4) 0.20534(2) 0.0298(2) Uani 0.794(4) 1 d . . P A 1
Ni3 Ni 0.59944(2) 0.23050(4) 0.20534(2) 0.0298(2) Uani 0.206(4) 1 d . . P A 2
Pt4 Pt 0.54658(3) 0.06853(5) 0.14673(2) 0.0323(2) Uani 0.730(4) 1 d . . P A 1
Ni4 Ni 0.54658(3) 0.06853(5) 0.14673(2) 0.0323(2) Uani 0.270(4) 1 d . . P A 2
Pt5 Pt 0.63774(3) 0.05213(5) 0.24964(2) 0.0325(2) Uani 0.682(4) 1 d . . P A 1
Ni5 Ni 0.63774(3) 0.05213(5) 0.24964(2) 0.0325(2) Uani 0.318(4) 1 d . . P A 2
Pt6 Pt 0.5000 0.34767(10) 0.2500 0.0337(5) Uani 0.325(5) 2 d S T P A 1
Ni6 Ni 0.5000 0.34767(10) 0.2500 0.0337(5) Uani 0.675(5) 2 d S T P A 2
Pt7 Pt 0.59207(5) 0.00982(8) 0.34948(4) 0.0328(4) Uani 0.272(4) 1 d . . P A 1
Ni7 Ni 0.59207(5) 0.00982(8) 0.34948(4) 0.0328(4) Uani 0.728(4) 1 d . . P A 2
C1 C 0.6998(8) -0.0239(13) 0.3008(7) 0.053(4) Uani 1 1 d . . . . .
C2 C 0.6044(7) -0.0457(11) 0.1859(5) 0.041(3) Uani 1 1 d . U . . .
C3 C 0.5000(7) 0.0008(12) 0.0828(6) 0.046(3) Uani 1 1 d . U . . .
C4 C 0.5483(7) 0.2083(11) 0.1207(5) 0.042(3) Uani 1 1 d . U . . .
C5 C 0.6122(6) 0.3654(13) 0.1999(5) 0.046(4) Uani 1 1 d . . . . .
C6 C 0.6778(6) 0.1886(11) 0.2725(6) 0.044(4) Uani 1 1 d . . . . .
C7 C 0.6458(7) -0.0486(11) 0.4063(5) 0.041(3) Uani 1 1 d . . . . .
C8 C 0.6194(6) 0.1493(11) 0.3749(5) 0.040(3) Uani 1 1 d . . . . .
C9 C 0.5000 0.4759(19) 0.2500 0.049(5) Uani 1 2 d S T P . .
C10 C 0.5405(5) -0.1063(10) 0.3061(5) 0.030(3) Uani 1 1 d . . . . .
C11 C 0.5580(6) 0.3231(11) 0.3305(6) 0.038(3) Uani 1 1 d . . . . .
O1 O 0.7412(6) -0.0684(11) 0.3291(6) 0.084(4) Uani 1 1 d . . . . .
O2 O 0.6181(6) -0.1255(9) 0.1741(4) 0.066(3) Uani 1 1 d . . . . .
O3 O 0.4767(6) -0.0465(9) 0.0429(5) 0.069(3) Uani 1 1 d . U . . .
O4 O 0.5357(5) 0.2553(9) 0.0787(4) 0.060(3) Uani 1 1 d . . . . .
O5 O 0.6206(5) 0.4469(9) 0.1925(5) 0.063(3) Uani 1 1 d . . . . .
O6 O 0.7263(5) 0.2222(9) 0.3051(5) 0.073(4) Uani 1 1 d . . . . .
O7 O 0.6834(6) -0.0867(9) 0.4455(4) 0.062(3) Uani 1 1 d . . . . .
O8 O 0.6601(6) 0.1861(9) 0.4131(4) 0.073(4) Uani 1 1 d . U . . .
O9 O 0.5000 0.5604(14) 0.2500 0.087(6) Uani 1 2 d S T P A .
O10 O 0.5359(5) -0.1900(7) 0.3152(4) 0.046(2) Uani 1 1 d . . . . .
O11 O 0.5809(5) 0.3740(8) 0.3712(4) 0.048(2) Uani 1 1 d . . . . .
N1 N 0.2881(4) 0.6221(7) 0.1402(4) 0.036(2) Uiso 1 1 d D U . . .
C101 C 0.3337(8) 0.6873(12) 0.1227(6) 0.045(4) Uiso 0.775(13) 1 d D U P B 1
H10A H 0.3771 0.6866 0.1533 0.054 Uiso 0.775(13) 1 calc R U P B 1
H10B H 0.3165 0.7562 0.1196 0.054 Uiso 0.775(13) 1 calc R U P B 1
C102 C 0.3446(9) 0.6605(14) 0.0668(6) 0.049(5) Uiso 0.775(13) 1 d D U P B 1
H10C H 0.3754 0.7081 0.0593 0.073 Uiso 0.775(13) 1 calc R U P B 1
H10D H 0.3631 0.5932 0.0695 0.073 Uiso 0.775(13) 1 calc R U P B 1
H10E H 0.3023 0.6630 0.0358 0.073 Uiso 0.775(13) 1 calc R U P B 1
C103 C 0.3179(7) 0.5221(9) 0.1528(7) 0.041(4) Uiso 0.775(13) 1 d D U P B 1
H10F H 0.3621 0.5288 0.1819 0.049 Uiso 0.775(13) 1 calc R U P B 1
H10G H 0.3243 0.4955 0.1178 0.049 Uiso 0.775(13) 1 calc R U P B 1
C104 C 0.2783(10) 0.4466(14) 0.1739(9) 0.062(6) Uiso 0.775(13) 1 d D U P B 1
H10H H 0.3018 0.3829 0.1810 0.094 Uiso 0.775(13) 1 calc R U P B 1
H10I H 0.2727 0.4708 0.2091 0.094 Uiso 0.775(13) 1 calc R U P B 1
H10J H 0.2348 0.4375 0.1450 0.094 Uiso 0.775(13) 1 calc R U P B 1
C105 C 0.2216(7) 0.6144(12) 0.0947(7) 0.047(4) Uiso 0.775(13) 1 d D U P B 1
H10K H 0.1910 0.5793 0.1107 0.057 Uiso 0.775(13) 1 calc R U P B 1
H10L H 0.2261 0.5733 0.0632 0.057 Uiso 0.775(13) 1 calc R U P B 1
C106 C 0.1909(11) 0.7139(14) 0.0706(9) 0.063(6) Uiso 0.775(13) 1 d D U P B 1
H10M H 0.1479 0.7024 0.0415 0.095 Uiso 0.775(13) 1 calc R U P B 1
H10N H 0.1849 0.7546 0.1013 0.095 Uiso 0.775(13) 1 calc R U P B 1
H10O H 0.2201 0.7486 0.0537 0.095 Uiso 0.775(13) 1 calc R U P B 1
C107 C 0.2771(8) 0.6679(14) 0.1911(5) 0.050(5) Uiso 0.775(13) 1 d D U P B 1
H10P H 0.2440 0.6271 0.2011 0.060 Uiso 0.775(13) 1 calc R U P B 1
H10Q H 0.2576 0.7347 0.1802 0.060 Uiso 0.775(13) 1 calc R U P B 1
C108 C 0.3379(9) 0.6790(16) 0.2444(7) 0.050(5) Uiso 0.775(13) 1 d D U P B 1
H10R H 0.3248 0.7097 0.2748 0.074 Uiso 0.775(13) 1 calc R U P B 1
H10S H 0.3570 0.6133 0.2567 0.074 Uiso 0.775(13) 1 calc R U P B 1
H10T H 0.3707 0.7212 0.2357 0.074 Uiso 0.775(13) 1 calc R U P B 1
C111 C 0.3480(13) 0.572(2) 0.1356(18) 0.037(11) Uiso 0.225(13) 1 d D U P B 2
H11A H 0.3337 0.5111 0.1124 0.044 Uiso 0.225(13) 1 calc R U P B 2
H11B H 0.3754 0.5506 0.1741 0.044 Uiso 0.225(13) 1 calc R U P B 2
C112 C 0.392(3) 0.633(5) 0.110(3) 0.063(19) Uiso 0.225(13) 1 d D U P B 2
H11C H 0.4293 0.5922 0.1090 0.094 Uiso 0.225(13) 1 calc R U P B 2
H11D H 0.3658 0.6526 0.0710 0.094 Uiso 0.225(13) 1 calc R U P B 2
H11E H 0.4076 0.6922 0.1330 0.094 Uiso 0.225(13) 1 calc R U P B 2
C113 C 0.2565(19) 0.549(2) 0.1675(14) 0.034(11) Uiso 0.225(13) 1 d D U P B 2
H11F H 0.2186 0.5815 0.1745 0.041 Uiso 0.225(13) 1 calc R U P B 2
H11G H 0.2887 0.5312 0.2050 0.041 Uiso 0.225(13) 1 calc R U P B 2
C114 C 0.232(3) 0.453(3) 0.135(2) 0.044(14) Uiso 0.225(13) 1 d D U P B 2
H11H H 0.2122 0.4101 0.1571 0.066 Uiso 0.225(13) 1 calc R U P B 2
H11I H 0.1988 0.4681 0.0982 0.066 Uiso 0.225(13) 1 calc R U P B 2
H11J H 0.2692 0.4175 0.1288 0.066 Uiso 0.225(13) 1 calc R U P B 2
C115 C 0.2441(14) 0.647(3) 0.0819(8) 0.036(11) Uiso 0.225(13) 1 d D U P B 2
H11K H 0.2432 0.5903 0.0566 0.043 Uiso 0.225(13) 1 calc R U P B 2
H11L H 0.2635 0.7046 0.0679 0.043 Uiso 0.225(13) 1 calc R U P B 2
C116 C 0.1732(15) 0.674(5) 0.077(2) 0.035(13) Uiso 0.225(13) 1 d D U P B 2
H11M H 0.1483 0.6890 0.0371 0.053 Uiso 0.225(13) 1 calc R U P B 2
H11N H 0.1528 0.6168 0.0894 0.053 Uiso 0.225(13) 1 calc R U P B 2
H11O H 0.1731 0.7315 0.1007 0.053 Uiso 0.225(13) 1 calc R U P B 2
C117 C 0.309(2) 0.7131(17) 0.1750(13) 0.048(13) Uiso 0.225(13) 1 d D U P B 2
H11P H 0.2683 0.7462 0.1768 0.057 Uiso 0.225(13) 1 calc R U P B 2
H11Q H 0.3291 0.7584 0.1540 0.057 Uiso 0.225(13) 1 calc R U P B 2
C118 C 0.357(2) 0.705(4) 0.2360(14) 0.029(12) Uiso 0.225(13) 1 d D U P B 2
H11R H 0.3652 0.7720 0.2529 0.043 Uiso 0.225(13) 1 calc R U P B 2
H11S H 0.3372 0.6635 0.2585 0.043 Uiso 0.225(13) 1 calc R U P B 2
H11T H 0.3984 0.6758 0.2356 0.043 Uiso 0.225(13) 1 calc R U P B 2
N2 N 0.1235(5) 0.1492(7) 0.0481(4) 0.046(3) Uiso 1 1 d D U . . .
C201 C 0.1189(8) 0.1632(16) 0.1046(6) 0.046(5) Uiso 0.673(13) 1 d D U P C 1
H20A H 0.1460 0.2215 0.1225 0.056 Uiso 0.673(13) 1 calc R U P C 1
H20B H 0.1379 0.1041 0.1280 0.056 Uiso 0.673(13) 1 calc R U P C 1
C202 C 0.0482(10) 0.179(2) 0.1056(12) 0.066(9) Uiso 0.673(13) 1 d D U P C 1
H20C H 0.0492 0.1879 0.1450 0.100 Uiso 0.673(13) 1 calc R U P C 1
H20D H 0.0293 0.2385 0.0834 0.100 Uiso 0.673(13) 1 calc R U P C 1
H20E H 0.0211 0.1209 0.0890 0.100 Uiso 0.673(13) 1 calc R U P C 1
C203 C 0.0992(10) 0.2415(11) 0.0128(8) 0.056(6) Uiso 0.673(13) 1 d D U P C 1
H20F H 0.0503 0.2421 0.0009 0.067 Uiso 0.673(13) 1 calc R U P C 1
H20G H 0.1116 0.2364 -0.0220 0.067 Uiso 0.673(13) 1 calc R U P C 1
C204 C 0.124(2) 0.3401(15) 0.0412(16) 0.086(15) Uiso 0.673(13) 1 d D U P C 1
H20H H 0.1056 0.3946 0.0146 0.128 Uiso 0.673(13) 1 calc R U P C 1
H20I H 0.1112 0.3477 0.0752 0.128 Uiso 0.673(13) 1 calc R U P C 1
H20J H 0.1727 0.3419 0.0522 0.128 Uiso 0.673(13) 1 calc R U P C 1
C205 C 0.0852(10) 0.0668(11) 0.0130(8) 0.060(6) Uiso 0.673(13) 1 d D U P C 1
H20K H 0.0925 0.0675 -0.0243 0.072 Uiso 0.673(13) 1 calc R U P C 1
H20L H 0.0376 0.0792 0.0060 0.072 Uiso 0.673(13) 1 calc R U P C 1
C206 C 0.1022(11) -0.0357(12) 0.0390(10) 0.052(6) Uiso 0.673(13) 1 d D U P C 1
H20M H 0.0748 -0.0856 0.0132 0.078 Uiso 0.673(13) 1 calc R U P C 1
H20N H 0.1490 -0.0497 0.0451 0.078 Uiso 0.673(13) 1 calc R U P C 1
H20O H 0.0940 -0.0380 0.0755 0.078 Uiso 0.673(13) 1 calc R U P C 1
C207 C 0.1951(7) 0.1367(15) 0.0531(7) 0.043(5) Uiso 0.673(13) 1 d D U P C 1
H20P H 0.2130 0.0806 0.0793 0.052 Uiso 0.673(13) 1 calc R U P C 1
H20Q H 0.2189 0.1974 0.0713 0.052 Uiso 0.673(13) 1 calc R U P C 1
C208 C 0.2121(10) 0.1180(16) -0.0011(8) 0.036(5) Uiso 0.673(13) 1 d D U P C 1
H20R H 0.2601 0.1114 0.0085 0.055 Uiso 0.673(13) 1 calc R U P C 1
H20S H 0.1906 0.0566 -0.0193 0.055 Uiso 0.673(13) 1 calc R U P C 1
H20T H 0.1965 0.1740 -0.0273 0.055 Uiso 0.673(13) 1 calc R U P C 1
C211 C 0.0535(9) 0.148(3) 0.0479(12) 0.053(10) Uiso 0.327(13) 1 d D U P C 2
H21A H 0.0318 0.0882 0.0263 0.064 Uiso 0.327(13) 1 calc R U P C 2
H21B H 0.0309 0.2067 0.0265 0.064 Uiso 0.327(13) 1 calc R U P C 2
C212 C 0.041(2) 0.147(4) 0.1050(15) 0.040(11) Uiso 0.327(13) 1 d D U P C 2
H21C H -0.0065 0.1457 0.0984 0.060 Uiso 0.327(13) 1 calc R U P C 2
H21D H 0.0615 0.0872 0.1265 0.060 Uiso 0.327(13) 1 calc R U P C 2
H21E H 0.0606 0.2064 0.1267 0.060 Uiso 0.327(13) 1 calc R U P C 2
C213 C 0.1524(16) 0.2439(14) 0.0748(12) 0.038(9) Uiso 0.327(13) 1 d D U P C 2
H21F H 0.2010 0.2358 0.0895 0.046 Uiso 0.327(13) 1 calc R U P C 2
H21G H 0.1375 0.2554 0.1080 0.046 Uiso 0.327(13) 1 calc R U P C 2
C214 C 0.137(3) 0.337(2) 0.038(2) 0.051(17) Uiso 0.327(13) 1 d D U P C 2
H21H H 0.1590 0.3949 0.0605 0.076 Uiso 0.327(13) 1 calc R U P C 2
H21I H 0.1530 0.3289 0.0055 0.076 Uiso 0.327(13) 1 calc R U P C 2
H21J H 0.0892 0.3486 0.0240 0.076 Uiso 0.327(13) 1 calc R U P C 2
C215 C 0.1584(15) 0.0682(15) 0.0887(11) 0.045(10) Uiso 0.327(13) 1 d D U P C 2
H21K H 0.1553 0.0840 0.1266 0.054 Uiso 0.327(13) 1 calc R U P C 2
H21L H 0.2058 0.0702 0.0922 0.054 Uiso 0.327(13) 1 calc R U P C 2
C216 C 0.1338(19) -0.0379(17) 0.0737(17) 0.039(9) Uiso 0.327(13) 1 d D U P C 2
H21M H 0.1603 -0.0835 0.1031 0.059 Uiso 0.327(13) 1 calc R U P C 2
H21N H 0.0874 -0.0422 0.0714 0.059 Uiso 0.327(13) 1 calc R U P C 2
H21O H 0.1380 -0.0561 0.0369 0.059 Uiso 0.327(13) 1 calc R U P C 2
C217 C 0.1230(13) 0.128(3) -0.0096(8) 0.040(9) Uiso 0.327(13) 1 d D U P C 2
H21P H 0.1001 0.1829 -0.0346 0.048 Uiso 0.327(13) 1 calc R U P C 2
H21Q H 0.0965 0.0666 -0.0229 0.048 Uiso 0.327(13) 1 calc R U P C 2
C218 C 0.1906(17) 0.113(4) -0.0171(18) 0.048(12) Uiso 0.327(13) 1 d D U P C 2
H21R H 0.1845 0.0989 -0.0571 0.073 Uiso 0.327(13) 1 calc R U P C 2
H21S H 0.2170 0.1735 -0.0053 0.073 Uiso 0.327(13) 1 calc R U P C 2
H21T H 0.2134 0.0568 0.0064 0.073 Uiso 0.327(13) 1 calc R U P C 2
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'
Ni Ni 0.3393 1.1124 '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'
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
C10 Pt1 C10 87.8(7) 2_655 . ?
C10 Pt1 Ni7 135.9(4) 2_655 . ?
C10 Pt1 Ni7 49.5(4) . . ?
C10 Pt1 Pt7 135.9(4) 2_655 . ?
C10 Pt1 Pt7 49.5(4) . . ?
C10 Pt1 Ni7 49.5(4) 2_655 2_655 ?
C10 Pt1 Ni7 135.9(4) . 2_655 ?
Ni7 Pt1 Ni7 174.50(5) . 2_655 ?
C10 Pt1 Pt7 49.5(4) 2_655 2_655 ?
C10 Pt1 Pt7 135.9(4) . 2_655 ?
Pt7 Pt1 Pt7 174.50(5) . 2_655 ?
C10 Pt1 Pt2 106.3(4) 2_655 2_655 ?
C10 Pt1 Pt2 165.4(4) . 2_655 ?
Ni7 Pt1 Pt2 117.14(3) . 2_655 ?
Pt7 Pt1 Pt2 117.14(3) . 2_655 ?
Ni7 Pt1 Pt2 57.35(3) 2_655 2_655 ?
Pt7 Pt1 Pt2 57.35(3) 2_655 2_655 ?
C10 Pt1 Pt2 165.4(4) 2_655 . ?
C10 Pt1 Pt2 106.3(4) . . ?
Ni7 Pt1 Pt2 57.35(3) . . ?
Pt7 Pt1 Pt2 57.35(3) . . ?
Ni7 Pt1 Pt2 117.15(3) 2_655 . ?
Pt7 Pt1 Pt2 117.15(3) 2_655 . ?
Pt2 Pt1 Pt2 59.84(2) 2_655 . ?
C10 Pt1 Ni5 88.0(3) 2_655 2_655 ?
C10 Pt1 Ni5 111.3(3) . 2_655 ?
Ni7 Pt1 Ni5 114.78(3) . 2_655 ?
Ni7 Pt1 Ni5 63.83(2) 2_655 2_655 ?
Pt2 Pt1 Ni5 66.617(18) 2_655 2_655 ?
Pt2 Pt1 Ni5 90.02(2) . 2_655 ?
C10 Pt1 Pt5 88.0(3) 2_655 2_655 ?
C10 Pt1 Pt5 111.3(3) . 2_655 ?
Pt7 Pt1 Pt5 114.78(3) . 2_655 ?
Pt7 Pt1 Pt5 63.83(2) 2_655 2_655 ?
Pt2 Pt1 Pt5 66.617(18) 2_655 2_655 ?
Pt2 Pt1 Pt5 90.02(2) . 2_655 ?
C10 Pt1 Ni5 111.4(3) 2_655 . ?
C10 Pt1 Ni5 88.0(3) . . ?
Ni7 Pt1 Ni5 63.83(2) . . ?
Ni7 Pt1 Ni5 114.77(3) 2_655 . ?
Pt2 Pt1 Ni5 90.02(2) 2_655 . ?
Pt2 Pt1 Ni5 66.617(18) . . ?
Ni5 Pt1 Ni5 153.55(4) 2_655 . ?
C10 Pt1 Pt5 111.4(3) 2_655 . ?
C10 Pt1 Pt5 88.0(3) . . ?
Pt7 Pt1 Pt5 63.83(2) . . ?
Pt7 Pt1 Pt5 114.77(3) 2_655 . ?
Pt2 Pt1 Pt5 90.02(2) 2_655 . ?
Pt2 Pt1 Pt5 66.617(18) . . ?
Pt5 Pt1 Pt5 153.55(4) 2_655 . ?
C8 Pt2 C11 87.7(6) . . ?
C8 Pt2 Ni7 49.3(4) . . ?
C11 Pt2 Ni7 136.1(4) . . ?
C8 Pt2 Pt7 49.3(4) . . ?
C11 Pt2 Pt7 136.1(4) . . ?
C8 Pt2 Ni6 135.6(4) . . ?
C11 Pt2 Ni6 49.3(4) . . ?
Ni7 Pt2 Ni6 174.39(3) . . ?
C8 Pt2 Pt6 135.6(4) . . ?
C11 Pt2 Pt6 49.3(4) . . ?
Pt7 Pt2 Pt6 174.39(3) . . ?
C8 Pt2 Pt2 165.5(4) . 2_655 ?
C11 Pt2 Pt2 106.3(4) . 2_655 ?
Ni7 Pt2 Pt2 117.27(2) . 2_655 ?
Pt7 Pt2 Pt2 117.27(2) . 2_655 ?
Ni6 Pt2 Pt2 57.506(19) . 2_655 ?
Pt6 Pt2 Pt2 57.506(19) . 2_655 ?
C8 Pt2 Pt1 106.5(4) . . ?
C11 Pt2 Pt1 164.8(4) . . ?
Ni7 Pt2 Pt1 57.24(2) . . ?
Pt7 Pt2 Pt1 57.24(2) . . ?
Ni6 Pt2 Pt1 117.59(2) . . ?
Pt6 Pt2 Pt1 117.59(2) . . ?
Pt2 Pt2 Pt1 60.081(11) 2_655 . ?
C8 Pt2 Ni4 87.5(3) . 2_655 ?
C11 Pt2 Ni4 111.3(4) . 2_655 ?
Ni7 Pt2 Ni4 65.34(3) . 2_655 ?
Ni6 Pt2 Ni4 115.34(2) . 2_655 ?
Pt2 Pt2 Ni4 90.857(19) 2_655 2_655 ?
Pt1 Pt2 Ni4 64.905(14) . 2_655 ?
C8 Pt2 Pt4 87.5(3) . 2_655 ?
C11 Pt2 Pt4 111.3(4) . 2_655 ?
Pt7 Pt2 Pt4 65.34(3) . 2_655 ?
Pt6 Pt2 Pt4 115.34(2) . 2_655 ?
Pt2 Pt2 Pt4 90.857(19) 2_655 2_655 ?
Pt1 Pt2 Pt4 64.905(14) . 2_655 ?
C8 Pt2 Ni3 112.4(4) . . ?
C11 Pt2 Ni3 91.9(4) . . ?
Ni7 Pt2 Ni3 110.56(3) . . ?
Ni6 Pt2 Ni3 65.895(15) . . ?
Pt2 Pt2 Ni3 64.239(18) 2_655 . ?
Pt1 Pt2 Ni3 87.877(17) . . ?
Ni4 Pt2 Ni3 150.42(2) 2_655 . ?
C8 Pt2 Pt3 112.4(4) . . ?
C11 Pt2 Pt3 91.9(4) . . ?
Pt7 Pt2 Pt3 110.56(3) . . ?
Pt6 Pt2 Pt3 65.895(15) . . ?
Pt2 Pt2 Pt3 64.239(18) 2_655 . ?
Pt1 Pt2 Pt3 87.877(17) . . ?
Pt4 Pt2 Pt3 150.42(2) 2_655 . ?
C5 Pt3 C6 103.3(6) . . ?
C5 Pt3 C4 96.3(6) . . ?
C6 Pt3 C4 145.8(6) . . ?
C5 Pt3 Pt5 152.2(4) . . ?
C6 Pt3 Pt5 49.1(4) . . ?
C4 Pt3 Pt5 106.5(4) . . ?
C5 Pt3 Pt4 144.2(4) . . ?
C6 Pt3 Pt4 108.4(5) . . ?
C4 Pt3 Pt4 47.9(4) . . ?
Pt5 Pt3 Pt4 60.44(2) . . ?
C5 Pt3 Pt2 111.3(4) . . ?
C6 Pt3 Pt2 72.4(4) . . ?
C4 Pt3 Pt2 125.5(4) . . ?
Pt5 Pt3 Pt2 67.848(19) . . ?
Pt4 Pt3 Pt2 94.01(2) . . ?
C5 Pt3 Pt6 70.5(4) . . ?
C6 Pt3 Pt6 108.9(4) . . ?
C4 Pt3 Pt6 103.9(4) . . ?
Pt5 Pt3 Pt6 117.42(3) . . ?
Pt4 Pt3 Pt6 112.93(3) . . ?
Pt2 Pt3 Pt6 49.96(2) . . ?
C5 Pt3 Pt2 111.3(4) . 2_655 ?
C6 Pt3 Pt2 123.2(3) . 2_655 ?
C4 Pt3 Pt2 72.8(4) . 2_655 ?
Pt5 Pt3 Pt2 90.85(2) . 2_655 ?
Pt4 Pt3 Pt2 63.535(19) . 2_655 ?
Pt2 Pt3 Pt2 53.787(15) . 2_655 ?
Pt6 Pt3 Pt2 49.43(2) . 2_655 ?
C5 Ni3 C6 103.3(6) . . ?
C5 Ni3 C4 96.3(6) . . ?
C6 Ni3 C4 145.8(6) . . ?
C5 Ni3 Ni5 152.2(4) . . ?
C6 Ni3 Ni5 49.1(4) . . ?
C4 Ni3 Ni5 106.5(4) . . ?
C5 Ni3 Ni4 144.2(4) . . ?
C6 Ni3 Ni4 108.4(5) . . ?
C4 Ni3 Ni4 47.9(4) . . ?
Ni5 Ni3 Ni4 60.44(2) . . ?
C5 Ni3 Pt2 111.3(4) . . ?
C6 Ni3 Pt2 72.4(4) . . ?
C4 Ni3 Pt2 125.5(4) . . ?
Ni5 Ni3 Pt2 67.848(19) . . ?
Ni4 Ni3 Pt2 94.01(2) . . ?
C3 Pt4 C4 104.5(6) . . ?
C3 Pt4 C2 96.7(6) . . ?
C4 Pt4 C2 143.4(6) . . ?
C3 Pt4 Pt3 154.4(5) . . ?
C4 Pt4 Pt3 49.9(4) . . ?
C2 Pt4 Pt3 105.9(4) . . ?
C3 Pt4 Pt5 144.6(5) . . ?
C4 Pt4 Pt5 107.7(4) . . ?
C2 Pt4 Pt5 48.1(4) . . ?
Pt3 Pt4 Pt5 59.70(2) . . ?
C3 Pt4 Pt2 110.5(4) . 2_655 ?
C4 Pt4 Pt2 75.0(4) . 2_655 ?
C2 Pt4 Pt2 124.6(4) . 2_655 ?
Pt3 Pt4 Pt2 66.002(19) . 2_655 ?
Pt5 Pt4 Pt2 91.86(2) . 2_655 ?
C3 Pt4 Pt7 69.1(4) . 2_655 ?
C4 Pt4 Pt7 111.7(4) . 2_655 ?
C2 Pt4 Pt7 103.6(4) . 2_655 ?
Pt3 Pt4 Pt7 115.55(3) . 2_655 ?
Pt5 Pt4 Pt7 110.86(3) . 2_655 ?
Pt2 Pt4 Pt7 50.06(2) 2_655 2_655 ?
C3 Pt4 Pt1 109.6(4) . . ?
C4 Pt4 Pt1 125.3(4) . . ?
C2 Pt4 Pt1 72.3(3) . . ?
Pt3 Pt4 Pt1 88.96(2) . . ?
Pt5 Pt4 Pt1 61.710(17) . . ?
Pt2 Pt4 Pt1 53.627(16) 2_655 . ?
Pt7 Pt4 Pt1 49.164(19) 2_655 . ?
C3 Ni4 C4 104.5(6) . . ?
C3 Ni4 C2 96.7(6) . . ?
C4 Ni4 C2 143.4(6) . . ?
C3 Ni4 Ni3 154.4(5) . . ?
C4 Ni4 Ni3 49.9(4) . . ?
C2 Ni4 Ni3 105.9(4) . . ?
C3 Ni4 Ni5 144.6(5) . . ?
C4 Ni4 Ni5 107.7(4) . . ?
C2 Ni4 Ni5 48.1(4) . . ?
Ni3 Ni4 Ni5 59.70(2) . . ?
C3 Ni4 Pt2 110.5(4) . 2_655 ?
C4 Ni4 Pt2 75.0(4) . 2_655 ?
C2 Ni4 Pt2 124.6(4) . 2_655 ?
Ni3 Ni4 Pt2 66.002(19) . 2_655 ?
Ni5 Ni4 Pt2 91.86(2) . 2_655 ?
C1 Pt5 C2 100.1(7) . . ?
C1 Pt5 C6 99.5(6) . . ?
C2 Pt5 C6 145.6(5) . . ?
C1 Pt5 Pt3 148.4(5) . . ?
C2 Pt5 Pt3 106.4(4) . . ?
C6 Pt5 Pt3 49.0(3) . . ?
C1 Pt5 Pt4 148.4(6) . . ?
C2 Pt5 Pt4 48.4(4) . . ?
C6 Pt5 Pt4 107.7(3) . . ?
Pt3 Pt5 Pt4 59.86(2) . . ?
C1 Pt5 Pt7 71.2(4) . . ?
C2 Pt5 Pt7 113.7(4) . . ?
C6 Pt5 Pt7 99.3(4) . . ?
Pt3 Pt5 Pt7 111.97(3) . . ?
Pt4 Pt5 Pt7 118.30(3) . . ?
C1 Pt5 Pt1 111.0(4) . . ?
C2 Pt5 Pt1 75.9(4) . . ?
C6 Pt5 Pt1 122.0(4) . . ?
Pt3 Pt5 Pt1 92.24(2) . . ?
Pt4 Pt5 Pt1 67.392(19) . . ?
Pt7 Pt5 Pt1 51.30(2) . . ?
C1 Pt5 Pt2 114.2(5) . . ?
C2 Pt5 Pt2 125.9(4) . . ?
C6 Pt5 Pt2 69.2(4) . . ?
Pt3 Pt5 Pt2 62.471(19) . . ?
Pt4 Pt5 Pt2 90.66(2) . . ?
Pt7 Pt5 Pt2 49.55(2) . . ?
Pt1 Pt5 Pt2 53.631(16) . . ?
C1 Ni5 C2 100.1(7) . . ?
C1 Ni5 C6 99.5(6) . . ?
C2 Ni5 C6 145.6(5) . . ?
C1 Ni5 Ni3 148.4(5) . . ?
C2 Ni5 Ni3 106.4(4) . . ?
C6 Ni5 Ni3 49.0(3) . . ?
C1 Ni5 Ni4 148.4(6) . . ?
C2 Ni5 Ni4 48.4(4) . . ?
C6 Ni5 Ni4 107.7(3) . . ?
Ni3 Ni5 Ni4 59.86(2) . . ?
C1 Ni5 Pt1 111.0(4) . . ?
C2 Ni5 Pt1 75.9(4) . . ?
C6 Ni5 Pt1 122.0(4) . . ?
Ni3 Ni5 Pt1 92.24(2) . . ?
Ni4 Ni5 Pt1 67.392(19) . . ?
C9 Pt6 C11 99.5(4) . 2_655 ?
C9 Pt6 C11 99.5(4) . . ?
C11 Pt6 C11 161.1(8) 2_655 . ?
C9 Pt6 Pt2 147.507(19) . 2_655 ?
C11 Pt6 Pt2 48.4(4) 2_655 2_655 ?
C11 Pt6 Pt2 112.8(4) . 2_655 ?
C9 Pt6 Pt2 147.506(19) . . ?
C11 Pt6 Pt2 112.8(4) 2_655 . ?
C11 Pt6 Pt2 48.4(4) . . ?
Pt2 Pt6 Pt2 64.99(4) 2_655 . ?
C9 Pt6 Pt3 120.20(2) . . ?
C11 Pt6 Pt3 80.5(4) 2_655 . ?
C11 Pt6 Pt3 90.0(4) . . ?
Pt2 Pt6 Pt3 65.65(3) 2_655 . ?
Pt2 Pt6 Pt3 64.15(3) . . ?
C9 Pt6 Pt3 120.19(2) . 2_655 ?
C11 Pt6 Pt3 90.0(4) 2_655 2_655 ?
C11 Pt6 Pt3 80.5(4) . 2_655 ?
Pt2 Pt6 Pt3 64.15(3) 2_655 2_655 ?
Pt2 Pt6 Pt3 65.65(3) . 2_655 ?
Pt3 Pt6 Pt3 119.61(5) . 2_655 ?
C9 Ni6 C11 99.5(4) . 2_655 ?
C9 Ni6 C11 99.5(4) . . ?
C11 Ni6 C11 161.1(8) 2_655 . ?
C9 Ni6 Pt2 147.507(19) . 2_655 ?
C11 Ni6 Pt2 48.4(4) 2_655 2_655 ?
C11 Ni6 Pt2 112.8(4) . 2_655 ?
C9 Ni6 Pt2 147.506(19) . . ?
C11 Ni6 Pt2 112.8(4) 2_655 . ?
C11 Ni6 Pt2 48.4(4) . . ?
Pt2 Ni6 Pt2 64.99(4) 2_655 . ?
C7 Pt7 C8 97.0(6) . . ?
C7 Pt7 C10 101.1(6) . . ?
C8 Pt7 C10 161.5(5) . . ?
C7 Pt7 Pt1 149.6(5) . . ?
C8 Pt7 Pt1 113.3(3) . . ?
C10 Pt7 Pt1 48.9(3) . . ?
C7 Pt7 Pt2 144.9(5) . . ?
C8 Pt7 Pt2 48.0(3) . . ?
C10 Pt7 Pt2 113.7(3) . . ?
Pt1 Pt7 Pt2 65.41(3) . . ?
C7 Pt7 Pt5 117.5(5) . . ?
C8 Pt7 Pt5 86.8(4) . . ?
C10 Pt7 Pt5 88.4(3) . . ?
Pt1 Pt7 Pt5 64.87(2) . . ?
Pt2 Pt7 Pt5 69.52(3) . . ?
C7 Pt7 Pt4 119.2(5) . 2_655 ?
C8 Pt7 Pt4 86.3(4) . 2_655 ?
C10 Pt7 Pt4 81.4(3) . 2_655 ?
Pt1 Pt7 Pt4 66.94(2) . 2_655 ?
Pt2 Pt7 Pt4 64.61(3) . 2_655 ?
Pt5 Pt7 Pt4 123.38(3) . 2_655 ?
C7 Ni7 C8 97.0(6) . . ?
C7 Ni7 C10 101.1(6) . . ?
C8 Ni7 C10 161.5(5) . . ?
C7 Ni7 Pt1 149.6(5) . . ?
C8 Ni7 Pt1 113.3(3) . . ?
C10 Ni7 Pt1 48.9(3) . . ?
C7 Ni7 Pt2 144.9(5) . . ?
C8 Ni7 Pt2 48.0(3) . . ?
C10 Ni7 Pt2 113.7(3) . . ?
Pt1 Ni7 Pt2 65.41(3) . . ?
O1 C1 Pt5 173.7(13) . . ?
O1 C1 Ni5 173.7(13) . . ?
O2 C2 Ni5 138.1(11) . . ?
O2 C2 Pt5 138.1(11) . . ?
O2 C2 Pt4 137.7(11) . . ?
Pt5 C2 Pt4 83.5(6) . . ?
O2 C2 Ni4 137.7(11) . . ?
Ni5 C2 Ni4 83.5(6) . . ?
O3 C3 Pt4 173.0(14) . . ?
O3 C3 Ni4 173.0(14) . . ?
O4 C4 Ni4 140.7(12) . . ?
O4 C4 Pt4 140.7(12) . . ?
O4 C4 Pt3 136.4(12) . . ?
Pt4 C4 Pt3 82.2(5) . . ?
O4 C4 Ni3 136.4(12) . . ?
Ni4 C4 Ni3 82.2(5) . . ?
O5 C5 Pt3 174.5(13) . . ?
O5 C5 Ni3 174.5(13) . . ?
O6 C6 Pt3 140.2(11) . . ?
O6 C6 Ni3 140.2(11) . . ?
O6 C6 Pt5 137.5(11) . . ?
Pt3 C6 Pt5 81.9(5) . . ?
O6 C6 Ni5 137.5(11) . . ?
Ni3 C6 Ni5 81.9(5) . . ?
O7 C7 Pt7 178.5(14) . . ?
O7 C7 Ni7 178.5(14) . . ?
O8 C8 Pt2 141.6(12) . . ?
O8 C8 Pt7 135.8(11) . . ?
Pt2 C8 Pt7 82.6(5) . . ?
O8 C8 Ni7 135.8(11) . . ?
Pt2 C8 Ni7 82.6(5) . . ?
O9 C9 Pt6 180.0 . . ?
O9 C9 Ni6 180.0 . . ?
O10 C10 Pt1 142.3(10) . . ?
O10 C10 Pt7 135.8(10) . . ?
Pt1 C10 Pt7 81.6(5) . . ?
O10 C10 Ni7 135.8(10) . . ?
Pt1 C10 Ni7 81.6(5) . . ?
O11 C11 Pt2 142.7(11) . . ?
O11 C11 Pt6 134.8(11) . . ?
Pt2 C11 Pt6 82.3(5) . . ?
O11 C11 Ni6 134.8(11) . . ?
Pt2 C11 Ni6 82.3(5) . . ?
C103 N1 C101 108.7(10) . . ?
C117 N1 C113 112.1(18) . . ?
C117 N1 C111 108.6(18) . . ?
C113 N1 C111 105.6(17) . . ?
C117 N1 C115 110.8(18) . . ?
C113 N1 C115 111.1(18) . . ?
C111 N1 C115 108.5(17) . . ?
C103 N1 C107 111.8(11) . . ?
C101 N1 C107 107.9(10) . . ?
C103 N1 C105 109.5(10) . . ?
C101 N1 C105 112.0(10) . . ?
C107 N1 C105 107.0(10) . . ?
N1 C101 C102 116.2(12) . . ?
N1 C101 H10A 108.2 . . ?
C102 C101 H10A 108.2 . . ?
N1 C101 H10B 108.2 . . ?
C102 C101 H10B 108.2 . . ?
H10A C101 H10B 107.4 . . ?
C101 C102 H10C 109.5 . . ?
C101 C102 H10D 109.5 . . ?
H10C C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
H10C C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
N1 C103 C104 115.4(12) . . ?
N1 C103 H10F 108.4 . . ?
C104 C103 H10F 108.4 . . ?
N1 C103 H10G 108.4 . . ?
C104 C103 H10G 108.4 . . ?
H10F C103 H10G 107.5 . . ?
C103 C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C103 C104 H10J 109.5 . . ?
H10H C104 H10J 109.5 . . ?
H10I C104 H10J 109.5 . . ?
N1 C105 C106 114.6(13) . . ?
N1 C105 H10K 108.6 . . ?
C106 C105 H10K 108.6 . . ?
N1 C105 H10L 108.6 . . ?
C106 C105 H10L 108.6 . . ?
H10K C105 H10L 107.6 . . ?
C105 C106 H10M 109.5 . . ?
C105 C106 H10N 109.5 . . ?
H10M C106 H10N 109.5 . . ?
C105 C106 H10O 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
N1 C107 C108 116.7(12) . . ?
N1 C107 H10P 108.1 . . ?
C108 C107 H10P 108.1 . . ?
N1 C107 H10Q 108.1 . . ?
C108 C107 H10Q 108.1 . . ?
H10P C107 H10Q 107.3 . . ?
C107 C108 H10R 109.5 . . ?
C107 C108 H10S 109.5 . . ?
H10R C108 H10S 109.5 . . ?
C107 C108 H10T 109.5 . . ?
H10R C108 H10T 109.5 . . ?
H10S C108 H10T 109.5 . . ?
N1 C111 C112 117(2) . . ?
N1 C111 H11A 108.1 . . ?
C112 C111 H11A 108.1 . . ?
N1 C111 H11B 108.1 . . ?
C112 C111 H11B 108.1 . . ?
H11A C111 H11B 107.3 . . ?
C111 C112 H11C 109.5 . . ?
C111 C112 H11D 109.5 . . ?
H11C C112 H11D 109.5 . . ?
C111 C112 H11E 109.5 . . ?
H11C C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
N1 C113 C114 117(2) . . ?
N1 C113 H11F 108.1 . . ?
C114 C113 H11F 108.1 . . ?
N1 C113 H11G 108.1 . . ?
C114 C113 H11G 108.1 . . ?
H11F C113 H11G 107.3 . . ?
C113 C114 H11H 109.5 . . ?
C113 C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C113 C114 H11J 109.5 . . ?
H11H C114 H11J 109.5 . . ?
H11I C114 H11J 109.5 . . ?
N1 C115 C116 116(2) . . ?
N1 C115 H11K 108.4 . . ?
C116 C115 H11K 108.4 . . ?
N1 C115 H11L 108.4 . . ?
C116 C115 H11L 108.4 . . ?
H11K C115 H11L 107.5 . . ?
C115 C116 H11M 109.5 . . ?
C115 C116 H11N 109.5 . . ?
H11M C116 H11N 109.5 . . ?
C115 C116 H11O 109.5 . . ?
H11M C116 H11O 109.5 . . ?
H11N C116 H11O 109.5 . . ?
N1 C117 C118 120(2) . . ?
N1 C117 H11P 107.3 . . ?
C118 C117 H11P 107.3 . . ?
N1 C117 H11Q 107.3 . . ?
C118 C117 H11Q 107.3 . . ?
H11P C117 H11Q 106.9 . . ?
C117 C118 H11R 109.5 . . ?
C117 C118 H11S 109.5 . . ?
H11R C118 H11S 109.5 . . ?
C117 C118 H11T 109.5 . . ?
H11R C118 H11T 109.5 . . ?
H11S C118 H11T 109.5 . . ?
C217 N2 C213 118.7(17) . . ?
C201 N2 C205 117.8(13) . . ?
C217 N2 C211 108.0(14) . . ?
C213 N2 C211 106.6(17) . . ?
C201 N2 C207 108.9(10) . . ?
C205 N2 C207 108.5(12) . . ?
C217 N2 C215 110.9(16) . . ?
C213 N2 C215 106.1(14) . . ?
C211 N2 C215 105.6(16) . . ?
C201 N2 C203 109.6(12) . . ?
C205 N2 C203 104.6(11) . . ?
C207 N2 C203 106.7(12) . . ?
N2 C201 C202 114.3(14) . . ?
N2 C201 H20A 108.7 . . ?
C202 C201 H20A 108.7 . . ?
N2 C201 H20B 108.7 . . ?
C202 C201 H20B 108.7 . . ?
H20A C201 H20B 107.6 . . ?
C201 C202 H20C 109.5 . . ?
C201 C202 H20D 109.5 . . ?
H20C C202 H20D 109.5 . . ?
C201 C202 H20E 109.5 . . ?
H20C C202 H20E 109.5 . . ?
H20D C202 H20E 109.5 . . ?
N2 C203 C204 116.4(16) . . ?
N2 C203 H20F 108.2 . . ?
C204 C203 H20F 108.2 . . ?
N2 C203 H20G 108.2 . . ?
C204 C203 H20G 108.2 . . ?
H20F C203 H20G 107.3 . . ?
C203 C204 H20H 109.5 . . ?
C203 C204 H20I 109.5 . . ?
H20H C204 H20I 109.5 . . ?
C203 C204 H20J 109.5 . . ?
H20H C204 H20J 109.5 . . ?
H20I C204 H20J 109.5 . . ?
N2 C205 C206 114.8(14) . . ?
N2 C205 H20K 108.6 . . ?
C206 C205 H20K 108.6 . . ?
N2 C205 H20L 108.6 . . ?
C206 C205 H20L 108.6 . . ?
H20K C205 H20L 107.6 . . ?
C205 C206 H20M 109.5 . . ?
C205 C206 H20N 109.5 . . ?
H20M C206 H20N 109.5 . . ?
C205 C206 H20O 109.5 . . ?
H20M C206 H20O 109.5 . . ?
H20N C206 H20O 109.5 . . ?
N2 C207 C208 118.4(13) . . ?
N2 C207 H20P 107.7 . . ?
C208 C207 H20P 107.7 . . ?
N2 C207 H20Q 107.7 . . ?
C208 C207 H20Q 107.7 . . ?
H20P C207 H20Q 107.1 . . ?
C207 C208 H20R 109.5 . . ?
C207 C208 H20S 109.5 . . ?
H20R C208 H20S 109.5 . . ?
C207 C208 H20T 109.5 . . ?
H20R C208 H20T 109.5 . . ?
H20S C208 H20T 109.5 . . ?
N2 C211 C212 118(2) . . ?
N2 C211 H21A 107.7 . . ?
C212 C211 H21A 107.7 . . ?
N2 C211 H21B 107.7 . . ?
C212 C211 H21B 107.7 . . ?
H21A C211 H21B 107.1 . . ?
C211 C212 H21C 109.5 . . ?
C211 C212 H21D 109.5 . . ?
H21C C212 H21D 109.5 . . ?
C211 C212 H21E 109.5 . . ?
H21C C212 H21E 109.5 . . ?
H21D C212 H21E 109.5 . . ?
N2 C213 C214 118(2) . . ?
N2 C213 H21F 107.9 . . ?
C214 C213 H21F 107.9 . . ?
N2 C213 H21G 107.9 . . ?
C214 C213 H21G 107.9 . . ?
H21F C213 H21G 107.2 . . ?
C213 C214 H21H 109.5 . . ?
C213 C214 H21I 109.5 . . ?
H21H C214 H21I 109.5 . . ?
C213 C214 H21J 109.5 . . ?
H21H C214 H21J 109.5 . . ?
H21I C214 H21J 109.5 . . ?
N2 C215 C216 117.1(19) . . ?
N2 C215 H21K 108.0 . . ?
C216 C215 H21K 108.0 . . ?
N2 C215 H21L 108.0 . . ?
C216 C215 H21L 108.0 . . ?
H21K C215 H21L 107.3 . . ?
C215 C216 H21M 109.5 . . ?
C215 C216 H21N 109.5 . . ?
H21M C216 H21N 109.5 . . ?
C215 C216 H21O 109.5 . . ?
H21M C216 H21O 109.5 . . ?
H21N C216 H21O 109.5 . . ?
N2 C217 C218 116(2) . . ?
N2 C217 H21P 108.2 . . ?
C218 C217 H21P 108.2 . . ?
N2 C217 H21Q 108.2 . . ?
C218 C217 H21Q 108.2 . . ?
H21P C217 H21Q 107.4 . . ?
C217 C218 H21R 109.5 . . ?
C217 C218 H21S 109.5 . . ?
H21R C218 H21S 109.5 . . ?
C217 C218 H21T 109.5 . . ?
H21R C218 H21T 109.5 . . ?
H21S C218 H21T 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
Pt1 C10 1.992(12) 2_655 ?
Pt1 C10 1.992(12) . ?
Pt1 Ni7 2.6145(9) . ?
Pt1 Pt7 2.6145(9) . ?
Pt1 Ni7 2.6146(9) 2_655 ?
Pt1 Pt7 2.6146(9) 2_655 ?
Pt1 Pt2 2.8271(7) 2_655 ?
Pt1 Pt2 2.8271(7) . ?
Pt1 Ni5 3.0329(6) 2_655 ?
Pt1 Pt5 3.0329(6) 2_655 ?
Pt1 Ni5 3.0330(6) . ?
Pt1 Pt5 3.0330(6) . ?
Pt2 C8 1.963(12) . ?
Pt2 C11 1.980(14) . ?
Pt2 Ni7 2.6179(11) . ?
Pt2 Pt7 2.6179(11) . ?
Pt2 Ni6 2.6249(13) . ?
Pt2 Pt6 2.6249(13) . ?
Pt2 Pt2 2.8202(8) 2_655 ?
Pt2 Ni4 3.0848(7) 2_655 ?
Pt2 Pt4 3.0848(7) 2_655 ?
Pt2 Ni3 3.0856(7) . ?
Pt2 Pt3 3.0856(7) . ?
Pt3 C5 1.844(18) . ?
Pt3 C6 2.023(12) . ?
Pt3 C4 2.052(13) . ?
Pt3 Pt5 2.6530(8) . ?
Pt3 Pt4 2.6576(9) . ?
Pt3 Pt6 3.1297(9) . ?
Pt3 Pt2 3.1480(7) 2_655 ?
Ni3 C5 1.844(18) . ?
Ni3 C6 2.023(12) . ?
Ni3 C4 2.052(13) . ?
Ni3 Ni5 2.6530(8) . ?
Ni3 Ni4 2.6576(9) . ?
Pt4 C3 1.820(16) . ?
Pt4 C4 1.990(15) . ?
Pt4 C2 2.012(14) . ?
Pt4 Pt5 2.6729(8) . ?
Pt4 Pt2 3.0848(7) 2_655 ?
Pt4 Pt7 3.1032(12) 2_655 ?
Ni4 C3 1.820(16) . ?
Ni4 C4 1.990(15) . ?
Ni4 C2 2.012(14) . ?
Ni4 Ni5 2.6729(8) . ?
Ni4 Pt2 3.0848(7) 2_655 ?
Pt5 C1 1.824(16) . ?
Pt5 C2 2.002(15) . ?
Pt5 C6 2.026(16) . ?
Pt5 Pt7 3.0067(11) . ?
Ni5 C1 1.824(16) . ?
Ni5 C2 2.002(15) . ?
Ni5 C6 2.026(16) . ?
Pt6 C9 1.72(2) . ?
Pt6 C11 2.009(13) 2_655 ?
Pt6 C11 2.009(13) . ?
Pt6 Pt2 2.6249(13) 2_655 ?
Pt6 Pt3 3.1297(9) 2_655 ?
Ni6 C9 1.72(2) . ?
Ni6 C11 2.009(13) 2_655 ?
Ni6 C11 2.009(13) . ?
Ni6 Pt2 2.6249(13) 2_655 ?
Pt7 C7 1.696(14) . ?
Pt7 C8 2.002(14) . ?
Pt7 C10 2.010(13) . ?
Pt7 Pt4 3.1033(12) 2_655 ?
Ni7 C7 1.696(14) . ?
Ni7 C8 2.002(14) . ?
Ni7 C10 2.010(13) . ?
C1 O1 1.109(18) . ?
C2 O2 1.175(17) . ?
C3 O3 1.147(18) . ?
C4 O4 1.174(16) . ?
C5 O5 1.136(18) . ?
C6 O6 1.177(17) . ?
C7 O7 1.161(16) . ?
C8 O8 1.169(15) . ?
C9 O9 1.14(3) . ?
C10 O10 1.158(15) . ?
C11 O11 1.187(15) . ?
N1 C103 1.477(11) . ?
N1 C101 1.477(11) . ?
N1 C117 1.480(13) . ?
N1 C113 1.480(13) . ?
N1 C111 1.485(13) . ?
N1 C115 1.487(13) . ?
N1 C107 1.494(11) . ?
N1 C105 1.505(11) . ?
C101 C102 1.527(12) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C103 C104 1.521(12) . ?
C103 H10F 0.9900 . ?
C103 H10G 0.9900 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C105 C106 1.523(13) . ?
C105 H10K 0.9900 . ?
C105 H10L 0.9900 . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
C107 C108 1.531(12) . ?
C107 H10P 0.9900 . ?
C107 H10Q 0.9900 . ?
C108 H10R 0.9800 . ?
C108 H10S 0.9800 . ?
C108 H10T 0.9800 . ?
C111 C112 1.529(14) . ?
C111 H11A 0.9900 . ?
C111 H11B 0.9900 . ?
C112 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C113 C114 1.524(14) . ?
C113 H11F 0.9900 . ?
C113 H11G 0.9900 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C114 H11J 0.9800 . ?
C115 C116 1.521(14) . ?
C115 H11K 0.9900 . ?
C115 H11L 0.9900 . ?
C116 H11M 0.9800 . ?
C116 H11N 0.9800 . ?
C116 H11O 0.9800 . ?
C117 C118 1.531(14) . ?
C117 H11P 0.9900 . ?
C117 H11Q 0.9900 . ?
C118 H11R 0.9800 . ?
C118 H11S 0.9800 . ?
C118 H11T 0.9800 . ?
N2 C201 1.455(11) . ?
N2 C217 1.460(12) . ?
N2 C213 1.475(13) . ?
N2 C205 1.480(12) . ?
N2 C211 1.496(13) . ?
N2 C207 1.507(11) . ?
N2 C215 1.507(13) . ?
N2 C203 1.509(12) . ?
C201 C202 1.535(13) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C202 H20C 0.9800 . ?
C202 H20D 0.9800 . ?
C202 H20E 0.9800 . ?
C203 C204 1.516(13) . ?
C203 H20F 0.9900 . ?
C203 H20G 0.9900 . ?
C204 H20H 0.9800 . ?
C204 H20I 0.9800 . ?
C204 H20J 0.9800 . ?
C205 C206 1.514(13) . ?
C205 H20K 0.9900 . ?
C205 H20L 0.9900 . ?
C206 H20M 0.9800 . ?
C206 H20N 0.9800 . ?
C206 H20O 0.9800 . ?
C207 C208 1.528(12) . ?
C207 H20P 0.9900 . ?
C207 H20Q 0.9900 . ?
C208 H20R 0.9800 . ?
C208 H20S 0.9800 . ?
C208 H20T 0.9800 . ?
C211 C212 1.528(14) . ?
C211 H21A 0.9900 . ?
C211 H21B 0.9900 . ?
C212 H21C 0.9800 . ?
C212 H21D 0.9800 . ?
C212 H21E 0.9800 . ?
C213 C214 1.528(14) . ?
C213 H21F 0.9900 . ?
C213 H21G 0.9900 . ?
C214 H21H 0.9800 . ?
C214 H21I 0.9800 . ?
C214 H21J 0.9800 . ?
C215 C216 1.522(14) . ?
C215 H21K 0.9900 . ?
C215 H21L 0.9900 . ?
C216 H21M 0.9800 . ?
C216 H21N 0.9800 . ?
C216 H21O 0.9800 . ?
C217 C218 1.531(13) . ?
C217 H21P 0.9900 . ?
C217 H21Q 0.9900 . ?
C218 H21R 0.9800 . ?
C218 H21S 0.9800 . ?
C218 H21T 0.9800 . ?
