#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:15:44 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298005 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/40/7134051.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_7134051
loop_
_publ_author_name
'Inoue, Ryo'
'Kobayashi, Mayu'
'Morisaki, Yasuhiro'
_publ_section_title
;
 Optically active cofacial ABCD-Pt(II)-porphyrin dimer exhibits bright
 circularly polarized phosphorescence.
;
_journal_issue                   5
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              957
_journal_page_last               960
_journal_paper_doi               10.1039/d4cc05684a
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C42 H32 N4 O Pt'
_chemical_formula_sum            'C42 H32 N4 O Pt'
_chemical_formula_weight         803.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-12-06
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-12-06 deposited with the CCDC.	2024-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                111.170(4)
_cell_angle_beta                 93.759(3)
_cell_angle_gamma                106.032(4)
_cell_formula_units_Z            4
_cell_length_a                   10.1467(5)
_cell_length_b                   17.0883(8)
_cell_length_c                   21.2534(7)
_cell_measurement_reflns_used    8443
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.0860
_cell_measurement_theta_min      2.0210
_cell_volume                     3246.1(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50   25.00    --  -20.00  45.00   0.00  360
  2  ω   -110.00  70.00   0.50   25.00    --  -20.00  45.00  90.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0194439000
_diffrn_orient_matrix_UB_12      0.0352169000
_diffrn_orient_matrix_UB_13      -0.0035422000
_diffrn_orient_matrix_UB_21      0.0104327000
_diffrn_orient_matrix_UB_22      0.0216905000
_diffrn_orient_matrix_UB_23      0.0362335000
_diffrn_orient_matrix_UB_31      0.0706364000
_diffrn_orient_matrix_UB_32      0.0223646000
_diffrn_orient_matrix_UB_33      0.0007090000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0861
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23877
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.008
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.364
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_description       plate
_exptl_crystal_F_000             1592
_exptl_crystal_preparation       CH2Cl2/MeOH
_exptl_crystal_recrystallization_method CH2Cl2/MeOH
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.560
_refine_diff_density_min         -1.057
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     873
_refine_ls_number_reflns         12530
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0517
_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)+(0.0421P)²+13.9360P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1212
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8815
_reflns_number_total             12530
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc05684a2.cif
_cod_data_source_block           20221125-abch-
_cod_depositor_comments
'Adding full bibliography for 7134050--7134053.cif.'
_cod_database_code               7134051
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         C42H32N4O1Pt1
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C011, C00I, C00G, C00Z, C00Q, N006, C00L, C00C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C00L \\sim C00Q \\sim N006 \\sim C00Z \\sim C00G \\sim C00I \\sim C011 \\sim
C00C: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 1.7A
C00I \\sim N006 \\sim C00G \\sim C00Z \\sim C00Q: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
Uanis(C00Q) \\sim Ueq, Uanis(N006) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C00Q) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
4.a Aromatic/amide H refined with riding coordinates:
 C007(H007), C009(H009), C00G(H00G), C00J(H00J), C00N(H00N), C00O(H00O),
 C00T(H00T), C00Z(H00Z), C010(H010), C012(H012), C014(H014), C016(H016),
 C01A(H01A), C01E(H01M), C01G(H01G), C01I(H01I), C01K(H01O), C01M(H01P),
 C01N(H01N), C01R(H01R), C01S(H01S), C01U(H01U), C01V(H01V), C01X(H01X),
 C01Y(H01Y), C01Z(H01Z), C020(H020), C022(H022), C023(H023), C025(H025),
 C026(H026), C027(H027), C028(H028), C02A(H02A), C02B(H02N), C02E(H02O),
 C02I(H02I), C02J(H02J), C02M(H02M), C02N(H02P)
4.b Idealised Me refined as rotating group:
 C00X(H00A,H00B,H00C), C01C(H01B,H01C,H01D), C01H(H01E,H01F,H01H), C01W(H01J,
 H01K,H01L), C021(H02E,H02F,H02G), C029(H02H,H02K,H02L), C02L(H02B,H02C,H02D),
 C02O(H02Q,H02R,H02S)
;
_olex2_exptl_crystal_mounting_method fiber
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.285
_oxdiff_exptl_absorpt_empirical_full_min 0.843
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Pt01 Pt 0.13860(3) 0.69980(2) 0.60348(2) 0.02065(10) Uani 1 1 d . . . . .
Pt02 Pt 0.31902(3) 1.19322(2) 0.70190(2) 0.02227(10) Uani 1 1 d . . . . .
N003 N 0.2817(7) 0.7677(4) 0.6908(3) 0.0217(16) Uani 1 1 d . . . . .
N004 N -0.0027(7) 0.6299(4) 0.5148(3) 0.0178(15) Uani 1 1 d . . . . .
N005 N 0.0314(7) 0.6304(5) 0.6515(3) 0.0221(16) Uani 1 1 d . . . . .
N006 N 0.2451(7) 0.7725(4) 0.5568(4) 0.0241(14) Uani 1 1 d . U . . .
C007 C 0.1686(9) 0.9792(6) 0.7659(5) 0.031(2) Uani 1 1 d . . . . .
H007 H 0.154261 0.954490 0.799336 0.037 Uiso 1 1 calc R U . . .
C008 C 0.5077(9) 1.4088(6) 0.8076(5) 0.026(2) Uani 1 1 d . . . . .
C009 C 0.2308(10) 1.2584(6) 0.4549(4) 0.029(2) Uani 1 1 d . . . . .
H009 H 0.140918 1.237155 0.464648 0.035 Uiso 1 1 calc R U . . .
O00A O 0.0324(7) 0.6503(5) 0.1619(3) 0.0442(18) Uani 1 1 d . . . . .
N00B N 0.2572(7) 1.1256(5) 0.5994(4) 0.0265(17) Uani 1 1 d . . . . .
C00C C 0.0031(9) 0.6405(6) 0.4536(4) 0.0238(19) Uani 1 1 d . U . . .
C00D C 0.3385(9) 1.2488(6) 0.5611(5) 0.027(2) Uani 1 1 d . . . . .
C00E C 0.2162(10) 0.6205(7) 0.8446(5) 0.034(2) Uani 1 1 d . . . . .
N00F N 0.4019(7) 1.3053(5) 0.6876(4) 0.0250(17) Uani 1 1 d . . . . .
C00G C 0.4149(9) 0.8839(6) 0.5411(5) 0.0265(18) Uani 1 1 d . U . . .
H00G H 0.494703 0.933757 0.549414 0.032 Uiso 1 1 calc R U . . .
C00H C 0.2821(9) 0.7526(6) 0.7512(4) 0.027(2) Uani 1 1 d . . . . .
C00I C 0.3705(9) 0.8467(6) 0.5895(5) 0.0233(17) Uani 1 1 d . U . . .
C00J C 0.7020(9) 0.9441(6) 0.6877(5) 0.029(2) Uani 1 1 d . . . . .
H00J H 0.709808 0.886856 0.677527 0.035 Uiso 1 1 calc R U . . .
N00K N 0.2353(7) 1.0822(5) 0.7172(4) 0.0250(17) Uani 1 1 d . . . . .
C00L C 0.1046(9) 0.7043(6) 0.4410(4) 0.0244(18) Uani 1 1 d . U . . .
O00M O 0.3907(8) 1.3233(5) 0.3230(4) 0.049(2) Uani 1 1 d . . . . .
C00N C 0.4646(9) 1.4066(5) 0.6379(5) 0.025(2) Uani 1 1 d . . . . .
H00N H 0.472700 1.431526 0.604400 0.030 Uiso 1 1 calc R U . . .
C00O C 0.2283(10) 0.6218(7) 0.9109(5) 0.038(3) Uani 1 1 d . . . . .
H00O H 0.248825 0.574501 0.918257 0.045 Uiso 1 1 calc R U . . .
C00P C 0.4760(8) 1.3889(5) 0.7377(5) 0.024(2) Uani 1 1 d . . . . .
C00Q C 0.2210(8) 0.7690(5) 0.4931(4) 0.0217(16) Uani 1 1 d . U . . .
C00R C 0.0512(8) 0.6349(5) 0.7148(5) 0.0230(19) Uani 1 1 d . . . . .
C00S C 0.1932(8) 1.0354(5) 0.5658(4) 0.0212(19) Uani 1 1 d . . . . .
C00T C 0.1910(9) 0.6812(6) 0.3306(5) 0.028(2) Uani 1 1 d . . . . .
H00T H 0.274455 0.677721 0.350750 0.033 Uiso 1 1 calc R U . . .
C00U C 0.2847(9) 1.1402(6) 0.8440(5) 0.028(2) Uani 1 1 d . . . . .
C00V C 0.0932(9) 0.7014(6) 0.3707(5) 0.029(2) Uani 1 1 d . . . . .
N00W N 0.3814(7) 1.2610(5) 0.8044(4) 0.0264(17) Uani 1 1 d . . . . .
C00X C 0.0300(11) 1.1325(7) 0.8991(5) 0.048(3) Uani 1 1 d . . . . .
H00A H -0.046279 1.127891 0.925023 0.071 Uiso 1 1 calc R U . . .
H00B H -0.003580 1.089017 0.851634 0.071 Uiso 1 1 calc R U . . .
H00C H 0.062722 1.192285 0.899613 0.071 Uiso 1 1 calc R U . . .
C00Y C 0.1875(9) 0.6925(6) 0.8354(5) 0.028(2) Uani 1 1 d . . . . .
C00Z C 0.3228(9) 0.8354(6) 0.4810(5) 0.0271(18) Uani 1 1 d . U . . .
H00Z H 0.325736 0.844133 0.439379 0.033 Uiso 1 1 calc R U . . .
C010 C -0.1888(9) 0.5256(6) 0.4346(5) 0.028(2) Uani 1 1 d . . . . .
H010 H -0.272113 0.476671 0.413789 0.034 Uiso 1 1 calc R U . . .
C011 C 0.4413(9) 0.8753(5) 0.6561(5) 0.0257(19) Uani 1 1 d . U . . .
C012 C 0.1557(9) 0.9768(6) 0.5965(5) 0.030(2) Uani 1 1 d . . . . .
H012 H 0.112583 0.916176 0.566993 0.036 Uiso 1 1 calc R U . . .
C013 C 0.3683(11) 1.3062(6) 0.3805(5) 0.033(2) Uani 1 1 d . . . . .
C014 C 0.4874(10) 1.3202(6) 0.4248(5) 0.029(2) Uani 1 1 d . . . . .
H014 H 0.576954 1.342103 0.414994 0.035 Uiso 1 1 calc R U . . .
C015 C 0.1744(8) 0.9974(5) 0.6670(5) 0.0234(19) Uani 1 1 d . . . . .
C016 C -0.1148(9) 0.5747(6) 0.4038(5) 0.028(2) Uani 1 1 d . . . . .
H016 H -0.136869 0.567080 0.357372 0.034 Uiso 1 1 calc R U . . .
C017 C 0.2754(9) 1.1591(6) 0.5495(4) 0.025(2) Uani 1 1 d . . . . .
C018 C 0.0484(10) 0.6696(6) 0.2309(5) 0.032(2) Uani 1 1 d . . . . .
C019 C 0.2317(9) 1.0716(6) 0.7784(4) 0.025(2) Uani 1 1 d . . . . .
C01A C -0.0552(9) 0.5728(6) 0.7290(5) 0.027(2) Uani 1 1 d . . . . .
H01A H -0.060610 0.566202 0.771368 0.033 Uiso 1 1 calc R U . . .
C01B C 0.2423(11) 1.0813(6) 1.0231(5) 0.036(2) Uani 1 1 d . . . . .
C01C C 0.1333(12) 0.8344(7) 0.8802(5) 0.048(3) Uani 1 1 d . . . . .
H01B H 0.204419 0.864314 0.860001 0.073 Uiso 1 1 calc R U . . .
H01C H 0.126560 0.877264 0.924313 0.073 Uiso 1 1 calc R U . . .
H01D H 0.042955 0.809466 0.849054 0.073 Uiso 1 1 calc R U . . .
C01D C 0.3469(9) 1.2709(5) 0.4996(4) 0.024(2) Uani 1 1 d . . . . .
C01E C 0.4764(9) 1.3027(6) 0.4824(5) 0.028(2) Uani 1 1 d . . . . .
H01M H 0.559180 1.312473 0.511848 0.033 Uiso 1 1 calc R U . . .
C01F C -0.0977(9) 0.5587(5) 0.6200(4) 0.0241(19) Uani 1 1 d . . . . .
C01G C 0.1694(10) 0.6661(6) 0.2619(5) 0.034(2) Uani 1 1 d . . . . .
H01G H 0.238563 0.653094 0.235519 0.040 Uiso 1 1 calc R U . . .
C01H C 0.2298(11) 0.5449(7) 0.7855(5) 0.043(3) Uani 1 1 d . . . . .
H01E H 0.274643 0.510579 0.802549 0.065 Uiso 1 1 calc R U . . .
H01F H 0.286690 0.567549 0.756458 0.065 Uiso 1 1 calc R U . . .
H01H H 0.137003 0.506649 0.758550 0.065 Uiso 1 1 calc R U . . .
C01I C -0.0496(10) 0.6940(6) 0.2704(5) 0.031(2) Uani 1 1 d . . . . .
H01I H -0.131277 0.699566 0.250464 0.037 Uiso 1 1 calc R U . . .
C01J C 0.5724(9) 0.9532(6) 0.6806(5) 0.027(2) Uani 1 1 d . . . . .
C01K C 0.2407(11) 1.2759(6) 0.3959(5) 0.031(2) Uani 1 1 d . . . . .
H01O H 0.158490 1.266710 0.366335 0.038 Uiso 1 1 calc R U . . .
C01L C 0.4014(9) 0.8368(5) 0.7024(4) 0.0232(19) Uani 1 1 d . . . . .
C01M C 0.6806(11) 1.6596(6) 0.9052(5) 0.041(3) Uani 1 1 d . . . . .
H01P H 0.659294 1.713100 0.915254 0.049 Uiso 1 1 calc R U . . .
C01N C -0.1617(9) 0.5277(5) 0.5528(5) 0.025(2) Uani 1 1 d . . . . .
H01N H -0.244530 0.478177 0.538368 0.030 Uiso 1 1 calc R U . . .
C01O C 0.4574(9) 1.3498(6) 0.8383(4) 0.024(2) Uani 1 1 d . . . . .
C01P C -0.1206(8) 0.5598(5) 0.5034(4) 0.0210(19) Uani 1 1 d . . . . .
C01Q C 0.1728(9) 0.6934(6) 0.7643(4) 0.025(2) Uani 1 1 d . . . . .
C01R C 0.1726(9) 1.0126(6) 0.4938(5) 0.029(2) Uani 1 1 d . . . . .
H01R H 0.130888 0.954697 0.459153 0.034 Uiso 1 1 calc R U . . .
C01S C -0.1479(9) 0.5247(6) 0.6684(4) 0.027(2) Uani 1 1 d . . . . .
H01S H -0.230930 0.477165 0.660350 0.033 Uiso 1 1 calc R U . . .
C01T C 0.3957(9) 1.3155(6) 0.6255(5) 0.027(2) Uani 1 1 d . . . . .
C01U C 0.2226(9) 1.0875(6) 0.4833(5) 0.027(2) Uani 1 1 d . . . . .
H01U H 0.222976 1.092208 0.440116 0.032 Uiso 1 1 calc R U . . .
C01V C 0.3611(11) 1.0818(6) 0.9949(5) 0.037(2) Uani 1 1 d . . . . .
H01V H 0.434455 1.070129 1.016245 0.044 Uiso 1 1 calc R U . . .
C01W C -0.0965(12) 0.6444(8) 0.1281(5) 0.048(3) Uani 1 1 d . . . . .
H01J H -0.095769 0.626891 0.078829 0.073 Uiso 1 1 calc R U . . .
H01K H -0.111188 0.702150 0.146725 0.073 Uiso 1 1 calc R U . . .
H01L H -0.172000 0.600026 0.135100 0.073 Uiso 1 1 calc R U . . .
C01X C 0.7411(10) 1.5035(6) 0.8813(5) 0.038(3) Uani 1 1 d . . . . .
H01X H 0.762276 1.450729 0.875241 0.046 Uiso 1 1 calc R U . . .
C01Y C 0.1343(9) 0.9353(6) 0.6974(5) 0.029(2) Uani 1 1 d . . . . .
H01Y H 0.090648 0.873203 0.673497 0.035 Uiso 1 1 calc R U . . .
C01Z C 0.5149(9) 1.4498(6) 0.7049(5) 0.029(2) Uani 1 1 d . . . . .
H01Z H 0.567900 1.510868 0.727354 0.034 Uiso 1 1 calc R U . . .
C020 C 0.4776(10) 0.8636(6) 0.7696(5) 0.032(2) Uani 1 1 d . . . . .
H020 H 0.564032 0.909926 0.789942 0.038 Uiso 1 1 calc R U . . .
C021 C 0.5045(11) 1.0934(8) 0.9041(5) 0.048(3) Uani 1 1 d . . . . .
H02E H 0.480834 1.037412 0.863852 0.072 Uiso 1 1 calc R U . . .
H02F H 0.578198 1.096179 0.937760 0.072 Uiso 1 1 calc R U . . .
H02G H 0.537266 1.143113 0.890032 0.072 Uiso 1 1 calc R U . . .
C022 C 0.8396(11) 1.5856(7) 0.9184(5) 0.046(3) Uani 1 1 d . . . . .
H022 H 0.929805 1.588743 0.936634 0.055 Uiso 1 1 calc R U . . .
C023 C 0.4060(10) 0.8120(6) 0.7991(5) 0.037(2) Uani 1 1 d . . . . .
H023 H 0.433026 0.814597 0.843616 0.044 Uiso 1 1 calc R U . . .
C024 C 0.3499(9) 1.2265(6) 0.8543(4) 0.025(2) Uani 1 1 d . . . . .
C025 C 0.4089(10) 1.2984(6) 0.9211(5) 0.033(2) Uani 1 1 d . . . . .
H025 H 0.403569 1.294455 0.964340 0.040 Uiso 1 1 calc R U . . .
C026 C -0.0244(9) 0.7099(6) 0.3401(4) 0.026(2) Uani 1 1 d . . . . .
H026 H -0.089910 0.727165 0.367428 0.032 Uiso 1 1 calc R U . . .
C027 C 0.8212(11) 1.0167(7) 0.7094(5) 0.039(2) Uani 1 1 d . . . . .
H027 H 0.910278 1.008987 0.712374 0.047 Uiso 1 1 calc R U . . .
C028 C 0.1369(11) 1.0964(6) 0.9901(5) 0.036(2) Uani 1 1 d . . . . .
H028 H 0.053218 1.094528 1.008011 0.043 Uiso 1 1 calc R U . . .
C029 C 0.2766(13) 1.2862(8) 0.2682(6) 0.057(3) Uani 1 1 d . . . . .
H02H H 0.202778 1.311762 0.282631 0.086 Uiso 1 1 calc R U . . .
H02K H 0.240761 1.221830 0.254637 0.086 Uiso 1 1 calc R U . . .
H02L H 0.306773 1.299038 0.229090 0.086 Uiso 1 1 calc R U . . .
C02A C 0.8115(11) 1.0995(7) 0.7265(6) 0.049(3) Uani 1 1 d . . . . .
H02A H 0.893506 1.149836 0.743882 0.059 Uiso 1 1 calc R U . . .
C02B C 0.8101(11) 1.6624(7) 0.9296(5) 0.044(3) Uani 1 1 d . . . . .
H02N H 0.880220 1.718008 0.954471 0.052 Uiso 1 1 calc R U . . .
C02C C 0.2112(10) 0.6906(7) 0.9666(5) 0.039(3) Uani 1 1 d . . . . .
C02D C 0.1731(10) 0.7613(6) 0.8911(5) 0.037(2) Uani 1 1 d . . . . .
C02E C 0.4729(10) 1.3722(6) 0.9106(5) 0.033(2) Uani 1 1 d . . . . .
H02O H 0.520253 1.429302 0.945372 0.040 Uiso 1 1 calc R U . . .
C02F C 0.2693(10) 1.1167(5) 0.9045(4) 0.028(2) Uani 1 1 d . . . . .
C02G C 0.6079(10) 1.4994(6) 0.8524(5) 0.031(2) Uani 1 1 d . . . . .
C02H C 0.1483(10) 1.1143(6) 0.9317(5) 0.031(2) Uani 1 1 d . . . . .
C02I C 0.1819(10) 0.7577(7) 0.9549(5) 0.038(2) Uani 1 1 d . . . . .
H02I H 0.167080 0.803949 0.992120 0.045 Uiso 1 1 calc R U . . .
C02J C 0.5664(11) 1.0368(7) 0.6963(7) 0.052(3) Uani 1 1 d . . . . .
H02J H 0.477992 1.045129 0.691808 0.062 Uiso 1 1 calc R U . . .
C02K C 0.3763(10) 1.0991(6) 0.9360(5) 0.034(2) Uani 1 1 d . . . . .
C02L C 0.2152(11) 0.6854(9) 1.0362(5) 0.055(3) Uani 1 1 d . . . . .
H02B H 0.154051 0.627207 1.031296 0.083 Uiso 1 1 calc R U . . .
H02C H 0.183120 0.731881 1.066977 0.083 Uiso 1 1 calc R U . . .
H02D H 0.310926 0.693710 1.055355 0.083 Uiso 1 1 calc R U . . .
C02M C 0.6862(12) 1.1099(7) 0.7188(8) 0.071(4) Uani 1 1 d . . . . .
H02M H 0.679442 1.167357 0.728767 0.085 Uiso 1 1 calc R U . . .
C02N C 0.5767(10) 1.5766(6) 0.8645(5) 0.035(2) Uani 1 1 d . . . . .
H02P H 0.487440 1.574615 0.846057 0.042 Uiso 1 1 calc R U . . .
C02O C 0.2291(14) 1.0663(7) 1.0890(5) 0.059(4) Uani 1 1 d . . . . .
H02Q H 0.268548 1.123090 1.128569 0.089 Uiso 1 1 calc R U . . .
H02R H 0.279839 1.025976 1.091411 0.089 Uiso 1 1 calc R U . . .
H02S H 0.130429 1.040180 1.089579 0.089 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N003 Pt01 N004 178.8(3) . . ?
N005 Pt01 N003 87.6(3) . . ?
N005 Pt01 N004 92.5(3) . . ?
N005 Pt01 N006 178.4(3) . . ?
N006 Pt01 N003 91.8(3) . . ?
N006 Pt01 N004 88.0(3) . . ?
N00B Pt02 N00W 179.9(4) . . ?
N00F Pt02 N00B 89.8(3) . . ?
N00F Pt02 N00W 90.1(3) . . ?
N00K Pt02 N00B 90.7(3) . . ?
N00K Pt02 N00F 179.3(3) . . ?
N00K Pt02 N00W 89.4(3) . . ?
C00H N003 Pt01 127.2(6) . . ?
C01L N003 Pt01 126.9(6) . . ?
C01L N003 C00H 105.9(7) . . ?
C00C N004 Pt01 127.1(6) . . ?
C01P N004 Pt01 126.2(6) . . ?
C01P N004 C00C 106.6(7) . . ?
C00R N005 Pt01 132.9(6) . . ?
C00R N005 C01F 102.9(7) . . ?
C01F N005 Pt01 124.2(5) . . ?
C00I N006 Pt01 124.4(6) . . ?
C00Q N006 Pt01 131.6(6) . . ?
C00Q N006 C00I 103.9(7) . . ?
C019 C007 H007 126.9 . . ?
C01Y C007 H007 126.9 . . ?
C01Y C007 C019 106.2(8) . . ?
C00P C008 C02G 117.4(8) . . ?
C01O C008 C00P 124.5(8) . . ?
C01O C008 C02G 118.1(8) . . ?
C01D C009 H009 118.9 . . ?
C01D C009 C01K 122.3(9) . . ?
C01K C009 H009 118.9 . . ?
C018 O00A C01W 117.9(8) . . ?
C00S N00B Pt02 126.0(6) . . ?
C017 N00B Pt02 127.3(6) . . ?
C017 N00B C00S 106.7(7) . . ?
N004 C00C C00L 126.9(8) . . ?
N004 C00C C016 108.4(8) . . ?
C00L C00C C016 124.6(8) . . ?
C017 C00D C01D 117.1(8) . . ?
C01T C00D C017 123.7(9) . . ?
C01T C00D C01D 119.2(8) . . ?
C00O C00E C00Y 117.7(9) . . ?
C00O C00E C01H 121.1(9) . . ?
C00Y C00E C01H 121.1(9) . . ?
C00P N00F Pt02 127.1(6) . . ?
C01T N00F Pt02 126.9(6) . . ?
C01T N00F C00P 106.0(7) . . ?
C00I C00G H00G 126.1 . . ?
C00Z C00G H00G 126.1 . . ?
C00Z C00G C00I 107.8(8) . . ?
N003 C00H C01Q 125.1(8) . . ?
N003 C00H C023 109.3(8) . . ?
C01Q C00H C023 125.5(9) . . ?
C00G C00I N006 108.8(7) . . ?
C011 C00I N006 126.0(8) . . ?
C011 C00I C00G 125.2(8) . . ?
C01J C00J H00J 119.5 . . ?
C01J C00J C027 121.1(9) . . ?
C027 C00J H00J 119.5 . . ?
C015 N00K Pt02 126.6(6) . . ?
C019 N00K Pt02 128.6(6) . . ?
C019 N00K C015 104.8(7) . . ?
C00C C00L C00Q 122.3(8) . . ?
C00C C00L C00V 117.8(8) . . ?
C00Q C00L C00V 119.8(8) . . ?
C013 O00M C029 116.9(9) . . ?
C01T C00N H00N 126.3 . . ?
C01Z C00N H00N 126.3 . . ?
C01Z C00N C01T 107.5(8) . . ?
C00E C00O H00O 119.0 . . ?
C02C C00O C00E 122.1(10) . . ?
C02C C00O H00O 119.0 . . ?
C008 C00P N00F 125.3(8) . . ?
C008 C00P C01Z 126.2(8) . . ?
N00F C00P C01Z 108.5(8) . . ?
N006 C00Q C00L 123.9(8) . . ?
N006 C00Q C00Z 113.6(8) . . ?
C00Z C00Q C00L 122.5(8) . . ?
N005 C00R C01A 114.9(8) . . ?
N005 C00R C01Q 123.1(8) . . ?
C01Q C00R C01A 121.9(8) . . ?
N00B C00S C01R 109.1(8) . . ?
C012 C00S N00B 125.7(8) . . ?
C012 C00S C01R 125.2(8) . . ?
C00V C00T H00T 119.4 . . ?
C01G C00T H00T 119.4 . . ?
C01G C00T C00V 121.2(9) . . ?
C019 C00U C02F 117.8(8) . . ?
C024 C00U C019 123.2(9) . . ?
C024 C00U C02F 119.0(8) . . ?
C00T C00V C00L 121.6(8) . . ?
C00T C00V C026 117.6(9) . . ?
C026 C00V C00L 120.4(8) . . ?
C01O N00W Pt02 126.7(6) . . ?
C01O N00W C024 107.6(7) . . ?
C024 N00W Pt02 125.7(6) . . ?
H00A C00X H00B 109.5 . . ?
H00A C00X H00C 109.5 . . ?
H00B C00X H00C 109.5 . . ?
C02H C00X H00A 109.5 . . ?
C02H C00X H00B 109.5 . . ?
C02H C00X H00C 109.5 . . ?
C00E C00Y C01Q 119.5(8) . . ?
C02D C00Y C00E 119.9(9) . . ?
C02D C00Y C01Q 120.6(8) . . ?
C00G C00Z C00Q 106.0(8) . . ?
C00G C00Z H00Z 127.0 . . ?
C00Q C00Z H00Z 127.0 . . ?
C016 C010 H010 126.2 . . ?
C016 C010 C01P 107.7(8) . . ?
C01P C010 H010 126.2 . . ?
C00I C011 C01J 118.1(8) . . ?
C00I C011 C01L 125.3(8) . . ?
C01L C011 C01J 116.6(8) . . ?
C00S C012 H012 116.8 . . ?
C00S C012 C015 126.4(8) . . ?
C015 C012 H012 116.8 . . ?
O00M C013 C014 115.7(9) . . ?
C01K C013 O00M 125.2(9) . . ?
C01K C013 C014 119.0(9) . . ?
C013 C014 H014 119.8 . . ?
C01E C014 C013 120.4(9) . . ?
C01E C014 H014 119.8 . . ?
N00K C015 C012 124.5(8) . . ?
N00K C015 C01Y 110.3(8) . . ?
C012 C015 C01Y 125.2(8) . . ?
C00C C016 H016 126.2 . . ?
C010 C016 C00C 107.6(8) . . ?
C010 C016 H016 126.2 . . ?
N00B C017 C00D 125.8(8) . . ?
N00B C017 C01U 109.0(7) . . ?
C00D C017 C01U 125.2(8) . . ?
O00A C018 C01G 117.1(9) . . ?
O00A C018 C01I 123.1(9) . . ?
C01G C018 C01I 119.7(9) . . ?
N00K C019 C007 110.3(7) . . ?
N00K C019 C00U 125.2(8) . . ?
C00U C019 C007 124.5(8) . . ?
C00R C01A H01A 127.6 . . ?
C01S C01A C00R 104.9(8) . . ?
C01S C01A H01A 127.6 . . ?
C01V C01B C02O 121.3(10) . . ?
C028 C01B C01V 117.7(9) . . ?
C028 C01B C02O 120.9(10) . . ?
H01B C01C H01C 109.5 . . ?
H01B C01C H01D 109.5 . . ?
H01C C01C H01D 109.5 . . ?
C02D C01C H01B 109.5 . . ?
C02D C01C H01C 109.5 . . ?
C02D C01C H01D 109.5 . . ?
C009 C01D C00D 123.1(8) . . ?
C009 C01D C01E 116.1(8) . . ?
C01E C01D C00D 120.7(8) . . ?
C014 C01E C01D 122.1(9) . . ?
C014 C01E H01M 118.9 . . ?
C01D C01E H01M 118.9 . . ?
C01N C01F N005 124.9(8) . . ?
C01N C01F C01S 125.2(8) . . ?
C01S C01F N005 109.8(7) . . ?
C00T C01G C018 120.7(9) . . ?
C00T C01G H01G 119.6 . . ?
C018 C01G H01G 119.6 . . ?
C00E C01H H01E 109.5 . . ?
C00E C01H H01F 109.5 . . ?
C00E C01H H01H 109.5 . . ?
H01E C01H H01F 109.5 . . ?
H01E C01H H01H 109.5 . . ?
H01F C01H H01H 109.5 . . ?
C018 C01I H01I 120.9 . . ?
C026 C01I C018 118.3(8) . . ?
C026 C01I H01I 120.9 . . ?
C00J C01J C011 122.2(8) . . ?
C02J C01J C00J 117.4(9) . . ?
C02J C01J C011 120.5(8) . . ?
C009 C01K H01O 119.9 . . ?
C013 C01K C009 120.1(10) . . ?
C013 C01K H01O 119.9 . . ?
N003 C01L C011 125.3(8) . . ?
N003 C01L C020 109.3(8) . . ?
C011 C01L C020 125.3(8) . . ?
C02B C01M H01P 119.8 . . ?
C02B C01M C02N 120.3(10) . . ?
C02N C01M H01P 119.8 . . ?
C01F C01N H01N 116.0 . . ?
C01F C01N C01P 128.1(8) . . ?
C01P C01N H01N 116.0 . . ?
C008 C01O C02E 125.2(8) . . ?
N00W C01O C008 126.0(8) . . ?
N00W C01O C02E 108.8(8) . . ?
N004 C01P C010 109.7(7) . . ?
N004 C01P C01N 124.0(8) . . ?
C01N C01P C010 126.3(8) . . ?
C00H C01Q C00R 123.5(8) . . ?
C00H C01Q C00Y 117.2(8) . . ?
C00R C01Q C00Y 119.2(8) . . ?
C00S C01R H01R 126.0 . . ?
C01U C01R C00S 108.0(8) . . ?
C01U C01R H01R 126.0 . . ?
C01A C01S C01F 107.5(8) . . ?
C01A C01S H01S 126.2 . . ?
C01F C01S H01S 126.2 . . ?
C00D C01T N00F 126.3(8) . . ?
C00D C01T C00N 124.3(8) . . ?
N00F C01T C00N 109.3(8) . . ?
C017 C01U H01U 126.4 . . ?
C01R C01U C017 107.3(8) . . ?
C01R C01U H01U 126.4 . . ?
C01B C01V H01V 119.2 . . ?
C01B C01V C02K 121.7(9) . . ?
C02K C01V H01V 119.2 . . ?
O00A C01W H01J 109.5 . . ?
O00A C01W H01K 109.5 . . ?
O00A C01W H01L 109.5 . . ?
H01J C01W H01K 109.5 . . ?
H01J C01W H01L 109.5 . . ?
H01K C01W H01L 109.5 . . ?
C022 C01X H01X 120.6 . . ?
C022 C01X C02G 118.9(10) . . ?
C02G C01X H01X 120.6 . . ?
C007 C01Y C015 108.3(8) . . ?
C007 C01Y H01Y 125.8 . . ?
C015 C01Y H01Y 125.8 . . ?
C00N C01Z C00P 108.7(8) . . ?
C00N C01Z H01Z 125.6 . . ?
C00P C01Z H01Z 125.6 . . ?
C01L C020 H020 125.9 . . ?
C023 C020 C01L 108.2(8) . . ?
C023 C020 H020 125.9 . . ?
H02E C021 H02F 109.5 . . ?
H02E C021 H02G 109.5 . . ?
H02F C021 H02G 109.5 . . ?
C02K C021 H02E 109.5 . . ?
C02K C021 H02F 109.5 . . ?
C02K C021 H02G 109.5 . . ?
C01X C022 H022 119.2 . . ?
C02B C022 C01X 121.6(10) . . ?
C02B C022 H022 119.2 . . ?
C00H C023 H023 126.3 . . ?
C020 C023 C00H 107.3(9) . . ?
C020 C023 H023 126.3 . . ?
C00U C024 N00W 127.7(8) . . ?
C00U C024 C025 124.6(8) . . ?
N00W C024 C025 107.6(8) . . ?
C024 C025 H025 126.2 . . ?
C02E C025 C024 107.6(8) . . ?
C02E C025 H025 126.2 . . ?
C00V C026 C01I 122.3(8) . . ?
C00V C026 H026 118.8 . . ?
C01I C026 H026 118.8 . . ?
C00J C027 H027 119.9 . . ?
C02A C027 C00J 120.1(10) . . ?
C02A C027 H027 119.9 . . ?
C01B C028 H028 118.9 . . ?
C01B C028 C02H 122.3(10) . . ?
C02H C028 H028 118.9 . . ?
O00M C029 H02H 109.5 . . ?
O00M C029 H02K 109.5 . . ?
O00M C029 H02L 109.5 . . ?
H02H C029 H02K 109.5 . . ?
H02H C029 H02L 109.5 . . ?
H02K C029 H02L 109.5 . . ?
C027 C02A H02A 120.1 . . ?
C02M C02A C027 119.8(10) . . ?
C02M C02A H02A 120.1 . . ?
C01M C02B C022 120.3(10) . . ?
C01M C02B H02N 119.9 . . ?
C022 C02B H02N 119.9 . . ?
C00O C02C C02L 119.8(10) . . ?
C02I C02C C00O 117.9(9) . . ?
C02I C02C C02L 122.2(10) . . ?
C00Y C02D C01C 119.6(9) . . ?
C02I C02D C00Y 119.8(9) . . ?
C02I C02D C01C 120.4(9) . . ?
C01O C02E H02O 125.8 . . ?
C025 C02E C01O 108.5(8) . . ?
C025 C02E H02O 125.8 . . ?
C02H C02F C00U 119.9(8) . . ?
C02H C02F C02K 119.0(9) . . ?
C02K C02F C00U 121.1(9) . . ?
C01X C02G C008 117.1(8) . . ?
C02N C02G C008 123.1(9) . . ?
C02N C02G C01X 119.8(9) . . ?
C028 C02H C00X 119.5(9) . . ?
C02F C02H C00X 120.7(8) . . ?
C02F C02H C028 119.8(9) . . ?
C02C C02I C02D 122.5(10) . . ?
C02C C02I H02I 118.7 . . ?
C02D C02I H02I 118.7 . . ?
C01J C02J H02J 119.2 . . ?
C01J C02J C02M 121.5(10) . . ?
C02M C02J H02J 119.2 . . ?
C01V C02K C021 120.1(9) . . ?
C01V C02K C02F 119.5(10) . . ?
C02F C02K C021 120.2(9) . . ?
C02C C02L H02B 109.5 . . ?
C02C C02L H02C 109.5 . . ?
C02C C02L H02D 109.5 . . ?
H02B C02L H02C 109.5 . . ?
H02B C02L H02D 109.5 . . ?
H02C C02L H02D 109.5 . . ?
C02A C02M C02J 120.0(10) . . ?
C02A C02M H02M 120.0 . . ?
C02J C02M H02M 120.0 . . ?
C01M C02N H02P 120.5 . . ?
C02G C02N C01M 119.1(9) . . ?
C02G C02N H02P 120.5 . . ?
C01B C02O H02Q 109.5 . . ?
C01B C02O H02R 109.5 . . ?
C01B C02O H02S 109.5 . . ?
H02Q C02O H02R 109.5 . . ?
H02Q C02O H02S 109.5 . . ?
H02R C02O H02S 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
Pt01 N003 2.015(7) . ?
Pt01 N004 2.026(6) . ?
Pt01 N005 1.984(7) . ?
Pt01 N006 1.995(7) . ?
Pt02 N00B 2.019(7) . ?
Pt02 N00F 2.009(7) . ?
Pt02 N00K 2.004(7) . ?
Pt02 N00W 2.021(7) . ?
N003 C00H 1.398(11) . ?
N003 C01L 1.374(10) . ?
N004 C00C 1.380(10) . ?
N004 C01P 1.372(10) . ?
N005 C00R 1.318(11) . ?
N005 C01F 1.439(11) . ?
N006 C00I 1.437(11) . ?
N006 C00Q 1.337(11) . ?
C007 H007 0.9500 . ?
C007 C019 1.444(12) . ?
C007 C01Y 1.342(12) . ?
C008 C00P 1.393(12) . ?
C008 C01O 1.392(12) . ?
C008 C02G 1.509(12) . ?
C009 H009 0.9500 . ?
C009 C01D 1.380(12) . ?
C009 C01K 1.394(12) . ?
O00A C018 1.369(11) . ?
O00A C01W 1.411(12) . ?
N00B C00S 1.379(10) . ?
N00B C017 1.375(11) . ?
C00C C00L 1.395(12) . ?
C00C C016 1.431(12) . ?
C00D C017 1.408(12) . ?
C00D C01D 1.488(12) . ?
C00D C01T 1.384(12) . ?
C00E C00O 1.397(13) . ?
C00E C00Y 1.415(13) . ?
C00E C01H 1.489(14) . ?
N00F C00P 1.394(10) . ?
N00F C01T 1.390(11) . ?
C00G H00G 0.9500 . ?
C00G C00I 1.431(12) . ?
C00G C00Z 1.357(12) . ?
C00H C01Q 1.398(12) . ?
C00H C023 1.424(13) . ?
C00I C011 1.389(12) . ?
C00J H00J 0.9500 . ?
C00J C01J 1.371(12) . ?
C00J C027 1.378(13) . ?
N00K C015 1.387(11) . ?
N00K C019 1.380(11) . ?
C00L C00Q 1.438(12) . ?
C00L C00V 1.472(12) . ?
O00M C013 1.373(11) . ?
O00M C029 1.410(13) . ?
C00N H00N 0.9500 . ?
C00N C01T 1.435(12) . ?
C00N C01Z 1.331(12) . ?
C00O H00O 0.9500 . ?
C00O C02C 1.396(14) . ?
C00P C01Z 1.434(12) . ?
C00Q C00Z 1.421(12) . ?
C00R C01A 1.424(12) . ?
C00R C01Q 1.421(12) . ?
C00S C012 1.366(12) . ?
C00S C01R 1.422(12) . ?
C00T H00T 0.9500 . ?
C00T C00V 1.385(12) . ?
C00T C01G 1.379(12) . ?
C00U C019 1.407(12) . ?
C00U C024 1.368(12) . ?
C00U C02F 1.483(12) . ?
C00V C026 1.390(12) . ?
N00W C01O 1.382(11) . ?
N00W C024 1.401(11) . ?
C00X H00A 0.9800 . ?
C00X H00B 0.9800 . ?
C00X H00C 0.9800 . ?
C00X C02H 1.506(14) . ?
C00Y C01Q 1.514(12) . ?
C00Y C02D 1.386(13) . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C010 C016 1.346(12) . ?
C010 C01P 1.409(12) . ?
C011 C01J 1.498(12) . ?
C011 C01L 1.392(12) . ?
C012 H012 0.9500 . ?
C012 C015 1.396(12) . ?
C013 C014 1.391(13) . ?
C013 C01K 1.363(13) . ?
C014 H014 0.9500 . ?
C014 C01E 1.365(12) . ?
C015 C01Y 1.414(12) . ?
C016 H016 0.9500 . ?
C017 C01U 1.435(12) . ?
C018 C01G 1.381(13) . ?
C018 C01I 1.398(13) . ?
C01A H01A 0.9500 . ?
C01A C01S 1.367(12) . ?
C01B C01V 1.379(14) . ?
C01B C028 1.372(14) . ?
C01B C02O 1.522(13) . ?
C01C H01B 0.9800 . ?
C01C H01C 0.9800 . ?
C01C H01D 0.9800 . ?
C01C C02D 1.502(14) . ?
C01D C01E 1.403(12) . ?
C01E H01M 0.9500 . ?
C01F C01N 1.372(12) . ?
C01F C01S 1.410(12) . ?
C01G H01G 0.9500 . ?
C01H H01E 0.9800 . ?
C01H H01F 0.9800 . ?
C01H H01H 0.9800 . ?
C01I H01I 0.9500 . ?
C01I C026 1.396(12) . ?
C01J C02J 1.365(13) . ?
C01K H01O 0.9500 . ?
C01L C020 1.426(12) . ?
C01M H01P 0.9500 . ?
C01M C02B 1.362(14) . ?
C01M C02N 1.428(12) . ?
C01N H01N 0.9500 . ?
C01N C01P 1.387(12) . ?
C01O C02E 1.428(12) . ?
C01R H01R 0.9500 . ?
C01R C01U 1.344(12) . ?
C01S H01S 0.9500 . ?
C01U H01U 0.9500 . ?
C01V H01V 0.9500 . ?
C01V C02K 1.396(13) . ?
C01W H01J 0.9800 . ?
C01W H01K 0.9800 . ?
C01W H01L 0.9800 . ?
C01X H01X 0.9500 . ?
C01X C022 1.383(13) . ?
C01X C02G 1.421(13) . ?
C01Y H01Y 0.9500 . ?
C01Z H01Z 0.9500 . ?
C020 H020 0.9500 . ?
C020 C023 1.343(12) . ?
C021 H02E 0.9800 . ?
C021 H02F 0.9800 . ?
C021 H02G 0.9800 . ?
C021 C02K 1.516(14) . ?
C022 H022 0.9500 . ?
C022 C02B 1.368(15) . ?
C023 H023 0.9500 . ?
C024 C025 1.452(12) . ?
C025 H025 0.9500 . ?
C025 C02E 1.354(13) . ?
C026 H026 0.9500 . ?
C027 H027 0.9500 . ?
C027 C02A 1.362(14) . ?
C028 H028 0.9500 . ?
C028 C02H 1.387(12) . ?
C029 H02H 0.9800 . ?
C029 H02K 0.9800 . ?
C029 H02L 0.9800 . ?
C02A H02A 0.9500 . ?
C02A C02M 1.339(15) . ?
C02B H02N 0.9500 . ?
C02C C02I 1.361(14) . ?
C02C C02L 1.511(13) . ?
C02D C02I 1.376(13) . ?
C02E H02O 0.9500 . ?
C02F C02H 1.387(13) . ?
C02F C02K 1.396(13) . ?
C02G C02N 1.379(13) . ?
C02I H02I 0.9500 . ?
C02J H02J 0.9500 . ?
C02J C02M 1.386(14) . ?
C02L H02B 0.9800 . ?
C02L H02C 0.9800 . ?
C02L H02D 0.9800 . ?
C02M H02M 0.9500 . ?
C02N H02P 0.9500 . ?
C02O H02Q 0.9800 . ?
C02O H02R 0.9800 . ?
C02O H02S 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt01 N003 C00H C01Q -8.2(13) . . . . ?
Pt01 N003 C00H C023 176.5(6) . . . . ?
Pt01 N003 C01L C011 3.6(12) . . . . ?
Pt01 N003 C01L C020 -177.1(6) . . . . ?
Pt01 N004 C00C C00L -3.2(12) . . . . ?
Pt01 N004 C00C C016 177.4(5) . . . . ?
Pt01 N004 C01P C010 -177.0(6) . . . . ?
Pt01 N004 C01P C01N 1.6(11) . . . . ?
Pt01 N005 C00R C01A 178.3(6) . . . . ?
Pt01 N005 C00R C01Q -5.3(13) . . . . ?
Pt01 N005 C01F C01N 1.5(12) . . . . ?
Pt01 N005 C01F C01S -178.9(6) . . . . ?
Pt01 N006 C00I C00G -178.3(5) . . . . ?
Pt01 N006 C00I C011 4.5(11) . . . . ?
Pt01 N006 C00Q C00L -1.9(12) . . . . ?
Pt01 N006 C00Q C00Z 178.5(5) . . . . ?
Pt02 N00B C00S C012 2.9(12) . . . . ?
Pt02 N00B C00S C01R -177.0(6) . . . . ?
Pt02 N00B C017 C00D -1.7(13) . . . . ?
Pt02 N00B C017 C01U 176.8(6) . . . . ?
Pt02 N00F C00P C008 1.2(12) . . . . ?
Pt02 N00F C00P C01Z -179.6(6) . . . . ?
Pt02 N00F C01T C00D -4.4(13) . . . . ?
Pt02 N00F C01T C00N 178.3(5) . . . . ?
Pt02 N00K C015 C012 -3.4(12) . . . . ?
Pt02 N00K C015 C01Y 176.6(6) . . . . ?
Pt02 N00K C019 C007 -176.5(6) . . . . ?
Pt02 N00K C019 C00U 2.2(13) . . . . ?
Pt02 N00W C01O C008 -1.5(12) . . . . ?
Pt02 N00W C01O C02E 177.0(6) . . . . ?
Pt02 N00W C024 C00U 7.2(13) . . . . ?
Pt02 N00W C024 C025 -177.1(6) . . . . ?
N003 C00H C01Q C00R 5.9(15) . . . . ?
N003 C00H C01Q C00Y -174.5(8) . . . . ?
N003 C00H C023 C020 1.6(11) . . . . ?
N003 C01L C020 C023 -0.1(11) . . . . ?
N004 C00C C00L C00Q 0.6(14) . . . . ?
N004 C00C C00L C00V 177.8(8) . . . . ?
N004 C00C C016 C010 -0.4(10) . . . . ?
N005 C00R C01A C01S 1.0(10) . . . . ?
N005 C00R C01Q C00H 0.9(14) . . . . ?
N005 C00R C01Q C00Y -178.7(8) . . . . ?
N005 C01F C01N C01P -2.7(14) . . . . ?
N005 C01F C01S C01A 0.2(10) . . . . ?
N006 C00I C011 C01J 178.8(7) . . . . ?
N006 C00I C011 C01L -0.4(14) . . . . ?
N006 C00Q C00Z C00G -0.8(10) . . . . ?
C008 C00P C01Z C00N -179.3(8) . . . . ?
C008 C01O C02E C025 179.0(9) . . . . ?
C008 C02G C02N C01M -177.2(9) . . . . ?
C009 C01D C01E C014 -0.2(13) . . . . ?
O00A C018 C01G C00T -177.4(9) . . . . ?
O00A C018 C01I C026 178.3(9) . . . . ?
N00B C00S C012 C015 0.3(15) . . . . ?
N00B C00S C01R C01U -0.2(10) . . . . ?
N00B C017 C01U C01R 0.6(10) . . . . ?
C00C N004 C01P C010 0.4(9) . . . . ?
C00C N004 C01P C01N 179.0(8) . . . . ?
C00C C00L C00Q N006 2.0(13) . . . . ?
C00C C00L C00Q C00Z -178.5(8) . . . . ?
C00C C00L C00V C00T -113.4(10) . . . . ?
C00C C00L C00V C026 59.9(12) . . . . ?
C00D C017 C01U C01R 179.1(9) . . . . ?
C00D C01D C01E C014 177.3(8) . . . . ?
C00E C00O C02C C02I -0.1(15) . . . . ?
C00E C00O C02C C02L 175.6(9) . . . . ?
C00E C00Y C01Q C00H -106.6(10) . . . . ?
C00E C00Y C01Q C00R 73.0(11) . . . . ?
C00E C00Y C02D C01C -176.0(9) . . . . ?
C00E C00Y C02D C02I -2.3(14) . . . . ?
N00F C00P C01Z C00N 1.4(10) . . . . ?
C00G C00I C011 C01J 2.1(13) . . . . ?
C00G C00I C011 C01L -177.2(8) . . . . ?
C00H N003 C01L C011 -178.3(8) . . . . ?
C00H N003 C01L C020 1.0(10) . . . . ?
C00I N006 C00Q C00L -179.9(8) . . . . ?
C00I N006 C00Q C00Z 0.5(9) . . . . ?
C00I C00G C00Z C00Q 0.6(9) . . . . ?
C00I C011 C01J C00J -105.6(10) . . . . ?
C00I C011 C01J C02J 74.0(12) . . . . ?
C00I C011 C01L N003 -3.9(14) . . . . ?
C00I C011 C01L C020 176.9(9) . . . . ?
C00J C01J C02J C02M -0.1(18) . . . . ?
C00J C027 C02A C02M -3.5(18) . . . . ?
N00K C015 C01Y C007 0.0(10) . . . . ?
C00L C00C C016 C010 -179.8(8) . . . . ?
C00L C00Q C00Z C00G 179.7(8) . . . . ?
C00L C00V C026 C01I -169.9(9) . . . . ?
O00M C013 C014 C01E -178.1(8) . . . . ?
O00M C013 C01K C009 178.1(8) . . . . ?
C00O C00E C00Y C01Q -179.7(8) . . . . ?
C00O C00E C00Y C02D 0.3(14) . . . . ?
C00O C02C C02I C02D -2.0(15) . . . . ?
C00P C008 C01O N00W 7.2(14) . . . . ?
C00P C008 C01O C02E -171.0(9) . . . . ?
C00P C008 C02G C01X -111.2(10) . . . . ?
C00P C008 C02G C02N 67.1(12) . . . . ?
C00P N00F C01T C00D 176.2(8) . . . . ?
C00P N00F C01T C00N -1.0(9) . . . . ?
C00Q N006 C00I C00G -0.1(8) . . . . ?
C00Q N006 C00I C011 -177.3(8) . . . . ?
C00Q C00L C00V C00T 63.9(12) . . . . ?
C00Q C00L C00V C026 -122.8(9) . . . . ?
C00R N005 C01F C01N -179.3(8) . . . . ?
C00R N005 C01F C01S 0.3(9) . . . . ?
C00R C01A C01S C01F -0.7(10) . . . . ?
C00S N00B C017 C00D -179.2(8) . . . . ?
C00S N00B C017 C01U -0.7(9) . . . . ?
C00S C012 C015 N00K 0.0(15) . . . . ?
C00S C012 C015 C01Y 179.9(9) . . . . ?
C00S C01R C01U C017 -0.2(10) . . . . ?
C00T C00V C026 C01I 3.7(14) . . . . ?
C00U C024 C025 C02E 175.7(9) . . . . ?
C00U C02F C02H C00X 1.9(13) . . . . ?
C00U C02F C02H C028 -177.0(8) . . . . ?
C00U C02F C02K C01V 176.6(8) . . . . ?
C00U C02F C02K C021 -6.9(13) . . . . ?
C00V C00L C00Q N006 -175.1(7) . . . . ?
C00V C00L C00Q C00Z 4.4(12) . . . . ?
C00V C00T C01G C018 -0.8(14) . . . . ?
N00W C01O C02E C025 0.6(11) . . . . ?
N00W C024 C025 C02E -0.2(10) . . . . ?
C00Y C00E C00O C02C 0.9(14) . . . . ?
C00Y C02D C02I C02C 3.2(16) . . . . ?
C00Z C00G C00I N006 -0.3(9) . . . . ?
C00Z C00G C00I C011 176.8(8) . . . . ?
C011 C01J C02J C02M -179.7(11) . . . . ?
C011 C01L C020 C023 179.2(9) . . . . ?
C012 C00S C01R C01U 179.9(8) . . . . ?
C012 C015 C01Y C007 -179.9(9) . . . . ?
C013 C014 C01E C01D -0.4(13) . . . . ?
C014 C013 C01K C009 -0.8(13) . . . . ?
C015 N00K C019 C007 0.3(9) . . . . ?
C015 N00K C019 C00U 178.9(8) . . . . ?
C016 C00C C00L C00Q 179.9(8) . . . . ?
C016 C00C C00L C00V -2.9(13) . . . . ?
C016 C010 C01P N004 -0.7(10) . . . . ?
C016 C010 C01P C01N -179.3(8) . . . . ?
C017 N00B C00S C012 -179.6(8) . . . . ?
C017 N00B C00S C01R 0.5(9) . . . . ?
C017 C00D C01D C009 63.0(11) . . . . ?
C017 C00D C01D C01E -114.3(9) . . . . ?
C017 C00D C01T N00F 0.9(14) . . . . ?
C017 C00D C01T C00N 177.8(8) . . . . ?
C018 C01I C026 C00V -0.7(14) . . . . ?
C019 C007 C01Y C015 0.1(10) . . . . ?
C019 N00K C015 C012 179.8(8) . . . . ?
C019 N00K C015 C01Y -0.2(9) . . . . ?
C019 C00U C024 N00W -3.3(15) . . . . ?
C019 C00U C024 C025 -178.3(8) . . . . ?
C019 C00U C02F C02H -86.8(11) . . . . ?
C019 C00U C02F C02K 94.9(10) . . . . ?
C01A C00R C01Q C00H 177.1(8) . . . . ?
C01A C00R C01Q C00Y -2.5(13) . . . . ?
C01B C01V C02K C021 -176.2(9) . . . . ?
C01B C01V C02K C02F 0.3(14) . . . . ?
C01B C028 C02H C00X -178.5(9) . . . . ?
C01B C028 C02H C02F 0.4(14) . . . . ?
C01C C02D C02I C02C 176.9(10) . . . . ?
C01D C009 C01K C013 0.2(13) . . . . ?
C01D C00D C017 N00B -179.7(8) . . . . ?
C01D C00D C017 C01U 2.0(13) . . . . ?
C01D C00D C01T N00F -177.1(8) . . . . ?
C01D C00D C01T C00N -0.2(13) . . . . ?
C01F N005 C00R C01A -0.8(9) . . . . ?
C01F N005 C00R C01Q 175.6(8) . . . . ?
C01F C01N C01P N004 1.1(14) . . . . ?
C01F C01N C01P C010 179.4(9) . . . . ?
C01G C00T C00V C00L 170.5(9) . . . . ?
C01G C00T C00V C026 -2.9(14) . . . . ?
C01G C018 C01I C026 -3.1(14) . . . . ?
C01H C00E C00O C02C -177.8(9) . . . . ?
C01H C00E C00Y C01Q -1.1(13) . . . . ?
C01H C00E C00Y C02D 178.9(9) . . . . ?
C01I C018 C01G C00T 3.9(14) . . . . ?
C01J C00J C027 C02A 2.4(15) . . . . ?
C01J C011 C01L N003 176.8(8) . . . . ?
C01J C011 C01L C020 -2.4(13) . . . . ?
C01J C02J C02M C02A -1(2) . . . . ?
C01K C009 C01D C00D -177.1(8) . . . . ?
C01K C009 C01D C01E 0.3(12) . . . . ?
C01K C013 C014 C01E 0.9(13) . . . . ?
C01L N003 C00H C01Q 173.7(9) . . . . ?
C01L N003 C00H C023 -1.6(10) . . . . ?
C01L C011 C01J C00J 73.7(11) . . . . ?
C01L C011 C01J C02J -106.7(11) . . . . ?
C01L C020 C023 C00H -0.9(11) . . . . ?
C01N C01F C01S C01A 179.9(9) . . . . ?
C01O C008 C00P N00F -7.0(14) . . . . ?
C01O C008 C00P C01Z 173.9(8) . . . . ?
C01O C008 C02G C01X 66.5(11) . . . . ?
C01O C008 C02G C02N -115.2(10) . . . . ?
C01O N00W C024 C00U -175.2(9) . . . . ?
C01O N00W C024 C025 0.5(9) . . . . ?
C01P N004 C00C C00L 179.4(8) . . . . ?
C01P N004 C00C C016 0.0(9) . . . . ?
C01P C010 C016 C00C 0.7(10) . . . . ?
C01Q C00H C023 C020 -173.6(9) . . . . ?
C01Q C00R C01A C01S -175.5(8) . . . . ?
C01Q C00Y C02D C01C 4.0(14) . . . . ?
C01Q C00Y C02D C02I 177.7(9) . . . . ?
C01R C00S C012 C015 -179.9(9) . . . . ?
C01S C01F C01N C01P 177.7(8) . . . . ?
C01T C00D C017 N00B 2.3(14) . . . . ?
C01T C00D C017 C01U -176.0(8) . . . . ?
C01T C00D C01D C009 -118.9(10) . . . . ?
C01T C00D C01D C01E 63.8(11) . . . . ?
C01T N00F C00P C008 -179.4(8) . . . . ?
C01T N00F C00P C01Z -0.2(9) . . . . ?
C01T C00N C01Z C00P -2.0(10) . . . . ?
C01V C01B C028 C02H -1.9(14) . . . . ?
C01W O00A C018 C01G 173.5(9) . . . . ?
C01W O00A C018 C01I -7.9(14) . . . . ?
C01X C022 C02B C01M 1.3(17) . . . . ?
C01X C02G C02N C01M 1.0(14) . . . . ?
C01Y C007 C019 N00K -0.3(10) . . . . ?
C01Y C007 C019 C00U -178.9(8) . . . . ?
C01Z C00N C01T C00D -175.4(8) . . . . ?
C01Z C00N C01T N00F 2.0(10) . . . . ?
C022 C01X C02G C008 175.3(9) . . . . ?
C022 C01X C02G C02N -3.1(15) . . . . ?
C023 C00H C01Q C00R -179.7(9) . . . . ?
C023 C00H C01Q C00Y 0.0(14) . . . . ?
C024 C00U C019 C007 176.8(9) . . . . ?
C024 C00U C019 N00K -1.7(14) . . . . ?
C024 C00U C02F C02H 93.7(11) . . . . ?
C024 C00U C02F C02K -84.6(11) . . . . ?
C024 N00W C01O C008 -179.1(8) . . . . ?
C024 N00W C01O C02E -0.7(10) . . . . ?
C024 C025 C02E C01O -0.2(11) . . . . ?
C027 C00J C01J C011 179.0(9) . . . . ?
C027 C00J C01J C02J -0.6(15) . . . . ?
C027 C02A C02M C02J 3(2) . . . . ?
C028 C01B C01V C02K 1.5(14) . . . . ?
C029 O00M C013 C014 161.9(8) . . . . ?
C029 O00M C013 C01K -17.0(13) . . . . ?
C02B C01M C02N C02G 2.3(15) . . . . ?
C02D C00Y C01Q C00H 73.3(12) . . . . ?
C02D C00Y C01Q C00R -107.0(10) . . . . ?
C02F C00U C019 C007 -2.7(13) . . . . ?
C02F C00U C019 N00K 178.8(8) . . . . ?
C02F C00U C024 N00W 176.2(8) . . . . ?
C02F C00U C024 C025 1.2(14) . . . . ?
C02G C008 C00P N00F 170.6(8) . . . . ?
C02G C008 C00P C01Z -8.6(13) . . . . ?
C02G C008 C01O N00W -170.4(8) . . . . ?
C02G C008 C01O C02E 11.5(13) . . . . ?
C02G C01X C022 C02B 2.0(16) . . . . ?
C02H C02F C02K C01V -1.8(13) . . . . ?
C02H C02F C02K C021 174.8(9) . . . . ?
C02K C02F C02H C00X -179.7(8) . . . . ?
C02K C02F C02H C028 1.4(13) . . . . ?
C02L C02C C02I C02D -177.6(10) . . . . ?
C02N C01M C02B C022 -3.5(16) . . . . ?
C02O C01B C01V C02K -177.4(9) . . . . ?
C02O C01B C028 C02H 177.0(9) . . . . ?
