#------------------------------------------------------------------------------
#$Date: 2023-09-05 01:56:52 +0300 (Tue, 05 Sep 2023) $
#$Revision: 285998 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/38/7713898.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_7713898
loop_
_publ_author_name
'Sookai, Sheldon'
'Munro, Orde Q.'
_publ_section_title
;
 Spectroscopic and computational study of the interaction of Pt(II)
 pyrrole-imine chelates with human serum albumin
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02039H
_journal_year                    2023
_chemical_formula_moiety         'C15 H18 N4 Pt'
_chemical_formula_sum            'C15 H18 N4 Pt'
_chemical_formula_weight         449.42
_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             2021-09-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2023-08-30 deposited with the CCDC.	2023-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                103.788(2)
_cell_angle_beta                 104.926(2)
_cell_angle_gamma                107.795(2)
_cell_formula_units_Z            8
_cell_length_a                   13.7803(5)
_cell_length_b                   15.2877(5)
_cell_length_c                   16.8165(6)
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      24.75
_cell_measurement_theta_min      2.25
_cell_volume                     3059.8(2)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS)'
_computing_data_collection       'APEX 2 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            113600
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        30.500
_diffrn_reflns_theta_max         30.565
_diffrn_reflns_theta_min         1.490
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.167
_exptl_absorpt_correction_T_max  0.568
_exptl_absorpt_correction_T_min  0.222
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_description       blocky
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.076
_refine_diff_density_max         0.961
_refine_diff_density_min         -1.099
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         18723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0192P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0527
_refine_ls_wR_factor_ref         0.0590
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13600
_reflns_number_total             18723
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02039h2.cif
_cod_data_source_block           21ma_SS_PtMe2PrPyrr
_cod_original_cell_volume        3059.76(19)
_cod_database_code               7713898
_shelx_shelxl_version_number     2018/3
_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_max   0.543
_shelx_estimated_absorpt_t_min   0.230
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6A(H6AA,H6AB), C8A(H8AA,H8AB), C6B(H6BA,H6BB), C8B(H8BA,H8BB), C6C(H6CA,
 H6CB), C8C(H8CA,H8CB), C6D(H6DA,H6DB), C8D(H8DA,H8DB)
2.b Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C2A(H2A), C3A(H3A), C5A(H5A), C9A(H9A), C11A(H11A), C12A(H12A),
 C13A(H13A), C1B(H1B), C2B(H2B), C3B(H3B), C5B(H5B), C9B(H9B), C11B(H11B),
 C12B(H12B), C13B(H13B), C1C(H1C), C2C(H2C), C3C(H3C), C5C(H5C), C9C(H9C),
 C11C(H11C), C12C(H12C), C13C(H13C), C1D(H1D), C2D(H2D), C3D(H3D), C5D(H5D),
 C9D(H9D), C11D(H11D), C12D(H12D), C13D(H13D)
2.c Idealised Me refined as rotating group:
 C14A(H14A,H14B,H14C), C15A(H15A,H15B,H15C), C14B(H14D,H14E,H14F), C15B(H15D,
 H15E,H15F), C14C(H14G,H14H,H14I), C15C(H15G,H15H,H15I), C14D(H14J,H14K,H14L),
 C15D(H15J,H15K,H15L)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 27 electrons were 
found in a volume of 229Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
1.2[H2O] per Asymmetric Unit 
which account for 24 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
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
Pt1A Pt 0.39365(2) 0.03425(2) 0.43425(2) 0.02367(4) Uani 1 1 d . . . . .
N1A N 0.3859(3) -0.0564(2) 0.3218(2) 0.0286(8) Uani 1 1 d . . . . .
N2A N 0.5407(3) 0.1065(2) 0.4321(2) 0.0250(7) Uani 1 1 d . . . . .
N3A N 0.4102(3) 0.1329(2) 0.5446(2) 0.0261(7) Uani 1 1 d . . . . .
N4A N 0.2470(3) -0.0275(2) 0.4428(2) 0.0269(8) Uani 1 1 d . . . . .
C1A C 0.3171(4) -0.1408(3) 0.2568(3) 0.0334(10) Uani 1 1 d . . . . .
H1A H 0.246495 -0.179419 0.253471 0.040 Uiso 1 1 calc R U . . .
C2A C 0.3642(4) -0.1634(3) 0.1951(3) 0.0389(11) Uani 1 1 d . . . . .
H2A H 0.332025 -0.219130 0.143046 0.047 Uiso 1 1 calc R U . . .
C3A C 0.4671(4) -0.0896(3) 0.2236(3) 0.0367(11) Uani 1 1 d . . . . .
H3A H 0.518800 -0.084654 0.195143 0.044 Uiso 1 1 calc R U . . .
C4A C 0.4790(3) -0.0241(3) 0.3026(3) 0.0280(9) Uani 1 1 d . . . . .
C5A C 0.5625(3) 0.0668(3) 0.3647(3) 0.0326(10) Uani 1 1 d . . . . .
H5A H 0.629468 0.096226 0.357258 0.039 Uiso 1 1 calc R U . . .
C6A C 0.6223(3) 0.1968(3) 0.5022(3) 0.0340(10) Uani 1 1 d . . . . .
H6AA H 0.673470 0.232703 0.478079 0.041 Uiso 1 1 calc R U . . .
H6AB H 0.664747 0.179341 0.548500 0.041 Uiso 1 1 calc R U . . .
C7A C 0.5727(3) 0.2646(3) 0.5435(3) 0.0309(10) Uani 1 1 d . . . . .
C8A C 0.5096(3) 0.2210(3) 0.5970(3) 0.0315(10) Uani 1 1 d . . . . .
H8AA H 0.558326 0.204683 0.640284 0.038 Uiso 1 1 calc R U . . .
H8AB H 0.489591 0.271266 0.629916 0.038 Uiso 1 1 calc R U . . .
C9A C 0.3264(3) 0.1132(3) 0.5691(3) 0.0288(9) Uani 1 1 d . . . . .
H9A H 0.326843 0.155500 0.620864 0.035 Uiso 1 1 calc R U . . .
C10A C 0.2344(3) 0.0259(3) 0.5155(3) 0.0307(10) Uani 1 1 d . . . . .
C11A C 0.1296(4) -0.0171(3) 0.5142(3) 0.0358(11) Uani 1 1 d . . . . .
H11A H 0.100284 0.004898 0.556656 0.043 Uiso 1 1 calc R U . . .
C12A C 0.0757(3) -0.0995(3) 0.4378(3) 0.0363(11) Uani 1 1 d . . . . .
H12A H 0.002216 -0.144636 0.418051 0.044 Uiso 1 1 calc R U . . .
C13A C 0.1504(3) -0.1026(3) 0.3964(3) 0.0318(10) Uani 1 1 d . . . . .
H13A H 0.135144 -0.151328 0.342623 0.038 Uiso 1 1 calc R U . . .
C14A C 0.5000(4) 0.2879(3) 0.4733(3) 0.0406(11) Uani 1 1 d . . . . .
H14A H 0.475510 0.336594 0.501333 0.061 Uiso 1 1 calc R U . . .
H14B H 0.436534 0.228035 0.434501 0.061 Uiso 1 1 calc R U . . .
H14C H 0.541498 0.313962 0.438871 0.061 Uiso 1 1 calc R U . . .
C15A C 0.6677(4) 0.3592(3) 0.6086(3) 0.0481(13) Uani 1 1 d . . . . .
H15A H 0.714709 0.343694 0.652972 0.072 Uiso 1 1 calc R U . . .
H15B H 0.638891 0.403684 0.637319 0.072 Uiso 1 1 calc R U . . .
H15C H 0.710194 0.390592 0.577250 0.072 Uiso 1 1 calc R U . . .
Pt1B Pt 0.43076(2) 0.48728(2) 0.88547(2) 0.03034(4) Uani 1 1 d . . . . .
N1B N 0.3190(3) 0.3487(2) 0.8314(2) 0.0320(8) Uani 1 1 d . . . . .
N2B N 0.5252(3) 0.4161(3) 0.8594(2) 0.0320(8) Uani 1 1 d . . . . .
N3B N 0.5484(3) 0.6212(3) 0.9331(2) 0.0377(9) Uani 1 1 d . . . . .
N4B N 0.3448(3) 0.5684(3) 0.9122(2) 0.0368(9) Uani 1 1 d . . . . .
C1B C 0.2108(4) 0.2988(3) 0.8032(3) 0.0400(11) Uani 1 1 d . . . . .
H1B H 0.159429 0.327240 0.808733 0.048 Uiso 1 1 calc R U . . .
C2B C 0.1847(4) 0.1996(3) 0.7647(3) 0.0431(12) Uani 1 1 d . . . . .
H2B H 0.113504 0.149303 0.739760 0.052 Uiso 1 1 calc R U . . .
C3B C 0.2801(4) 0.1873(3) 0.7693(3) 0.0422(12) Uani 1 1 d . . . . .
H3B H 0.287956 0.127287 0.748677 0.051 Uiso 1 1 calc R U . . .
C4B C 0.3636(4) 0.2807(3) 0.8104(3) 0.0339(10) Uani 1 1 d . . . . .
C5B C 0.4771(4) 0.3216(3) 0.8258(3) 0.0359(11) Uani 1 1 d . . . . .
H5B H 0.515677 0.281737 0.812094 0.043 Uiso 1 1 calc R U . . .
C6B C 0.6420(4) 0.4650(3) 0.8761(3) 0.0421(12) Uani 1 1 d . . . . .
H6BA H 0.662123 0.423233 0.833894 0.050 Uiso 1 1 calc R U . . .
H6BB H 0.684291 0.470552 0.935689 0.050 Uiso 1 1 calc R U . . .
C7B C 0.6757(4) 0.5679(3) 0.8686(3) 0.0410(11) Uani 1 1 d . . . . .
C8B C 0.6623(4) 0.6397(3) 0.9423(3) 0.0455(12) Uani 1 1 d . . . . .
H8BA H 0.700318 0.635800 0.999110 0.055 Uiso 1 1 calc R U . . .
H8BB H 0.698189 0.707085 0.943492 0.055 Uiso 1 1 calc R U . . .
C9B C 0.5187(4) 0.6934(3) 0.9549(3) 0.0449(12) Uani 1 1 d . . . . .
H9B H 0.568618 0.759641 0.975821 0.054 Uiso 1 1 calc R U . . .
C10B C 0.4080(4) 0.6681(3) 0.9459(3) 0.0443(12) Uani 1 1 d . . . . .
C11B C 0.3409(5) 0.7184(4) 0.9606(3) 0.0559(15) Uani 1 1 d . . . . .
H11B H 0.362567 0.787314 0.983023 0.067 Uiso 1 1 calc R U . . .
C12B C 0.2375(5) 0.6486(4) 0.9363(3) 0.0581(15) Uani 1 1 d . . . . .
H12B H 0.174674 0.660571 0.939542 0.070 Uiso 1 1 calc R U . . .
C13B C 0.2418(4) 0.5571(4) 0.9060(3) 0.0456(12) Uani 1 1 d . . . . .
H13B H 0.181349 0.496101 0.884370 0.055 Uiso 1 1 calc R U . . .
C14B C 0.6104(4) 0.5651(3) 0.7792(3) 0.0436(12) Uani 1 1 d . . . . .
H14D H 0.625981 0.524611 0.733465 0.065 Uiso 1 1 calc R U . . .
H14E H 0.630864 0.631695 0.777414 0.065 Uiso 1 1 calc R U . . .
H14F H 0.532297 0.537166 0.769211 0.065 Uiso 1 1 calc R U . . .
C15B C 0.7969(4) 0.6032(4) 0.8819(3) 0.0617(16) Uani 1 1 d . . . . .
H15D H 0.838302 0.606100 0.940064 0.093 Uiso 1 1 calc R U . . .
H15E H 0.821848 0.668414 0.877298 0.093 Uiso 1 1 calc R U . . .
H15F H 0.808294 0.557556 0.836892 0.093 Uiso 1 1 calc R U . . .
Pt1C Pt 0.14568(2) 0.57948(2) 0.53600(2) 0.02428(4) Uani 1 1 d . . . . .
N1C N 0.0819(3) 0.5847(2) 0.4161(2) 0.0282(8) Uani 1 1 d . . . . .
N2C N 0.1143(3) 0.4435(2) 0.4613(2) 0.0256(7) Uani 1 1 d . . . . .
N3C N 0.2166(3) 0.5665(2) 0.6500(2) 0.0276(8) Uani 1 1 d . . . . .
N4C N 0.1778(3) 0.7126(2) 0.6189(2) 0.0287(8) Uani 1 1 d . . . . .
C1C C 0.0704(3) 0.6514(3) 0.3790(3) 0.0369(11) Uani 1 1 d . . . . .
H1C H 0.086683 0.717870 0.410156 0.044 Uiso 1 1 calc R U . . .
C2C C 0.0311(4) 0.6087(3) 0.2882(3) 0.0411(11) Uani 1 1 d . . . . .
H2C H 0.015156 0.639833 0.246870 0.049 Uiso 1 1 calc R U . . .
C3C C 0.0194(3) 0.5116(4) 0.2695(3) 0.0393(11) Uani 1 1 d . . . . .
H3C H -0.005865 0.463599 0.213053 0.047 Uiso 1 1 calc R U . . .
C4C C 0.0517(3) 0.4986(3) 0.3492(3) 0.0310(10) Uani 1 1 d . . . . .
C5C C 0.0683(3) 0.4224(3) 0.3779(3) 0.0295(9) Uani 1 1 d . . . . .
H5C H 0.046567 0.358564 0.337601 0.035 Uiso 1 1 calc R U . . .
C6C C 0.1326(3) 0.3707(3) 0.4991(3) 0.0293(9) Uani 1 1 d . . . . .
H6CA H 0.134137 0.317152 0.453466 0.035 Uiso 1 1 calc R U . . .
H6CB H 0.070412 0.342405 0.517003 0.035 Uiso 1 1 calc R U . . .
C7C C 0.2390(3) 0.4120(3) 0.5789(3) 0.0281(9) Uani 1 1 d . . . . .
C8C C 0.2280(4) 0.4763(3) 0.6586(2) 0.0307(10) Uani 1 1 d . . . . .
H8CA H 0.163574 0.437343 0.668975 0.037 Uiso 1 1 calc R U . . .
H8CB H 0.293163 0.494262 0.710830 0.037 Uiso 1 1 calc R U . . .
C9C C 0.2494(4) 0.6432(3) 0.7192(3) 0.0364(11) Uani 1 1 d . . . . .
H9C H 0.285151 0.644389 0.776134 0.044 Uiso 1 1 calc R U . . .
C10C C 0.2291(4) 0.7250(3) 0.7057(3) 0.0348(10) Uani 1 1 d . . . . .
C11C C 0.2422(4) 0.8166(3) 0.7585(3) 0.0410(12) Uani 1 1 d . . . . .
H11C H 0.275072 0.844070 0.820585 0.049 Uiso 1 1 calc R U . . .
C12C C 0.1984(4) 0.8597(3) 0.7033(3) 0.0367(11) Uani 1 1 d . . . . .
H12C H 0.195424 0.922449 0.720393 0.044 Uiso 1 1 calc R U . . .
C13C C 0.1594(3) 0.7945(3) 0.6183(3) 0.0318(10) Uani 1 1 d . . . . .
H13C H 0.124879 0.805617 0.567208 0.038 Uiso 1 1 calc R U . . .
C14C C 0.3359(3) 0.4663(3) 0.5579(3) 0.0356(10) Uani 1 1 d . . . . .
H14G H 0.327483 0.523584 0.545455 0.053 Uiso 1 1 calc R U . . .
H14H H 0.339625 0.422841 0.506604 0.053 Uiso 1 1 calc R U . . .
H14I H 0.403124 0.487688 0.608232 0.053 Uiso 1 1 calc R U . . .
C15C C 0.2538(4) 0.3246(3) 0.6020(3) 0.0402(11) Uani 1 1 d . . . . .
H15G H 0.319695 0.348083 0.654013 0.060 Uiso 1 1 calc R U . . .
H15H H 0.260836 0.280907 0.552680 0.060 Uiso 1 1 calc R U . . .
H15I H 0.190192 0.288801 0.614139 0.060 Uiso 1 1 calc R U . . .
Pt1D Pt 0.87251(2) 0.89847(2) 0.93283(2) 0.02376(4) Uani 1 1 d . . . . .
N1D N 0.9521(3) 0.8473(2) 1.0163(2) 0.0277(8) Uani 1 1 d . . . . .
N2D N 0.9793(3) 0.8763(2) 0.8777(2) 0.0247(7) Uani 1 1 d . . . . .
N3D N 0.7943(3) 0.9409(2) 0.8406(2) 0.0284(8) Uani 1 1 d . . . . .
N4D N 0.7626(3) 0.9261(2) 0.9827(2) 0.0270(8) Uani 1 1 d . . . . .
C1D C 0.9451(4) 0.8192(3) 1.0847(3) 0.0332(10) Uani 1 1 d . . . . .
H1D H 0.893635 0.824062 1.111945 0.040 Uiso 1 1 calc R U . . .
C2D C 1.0234(4) 0.7818(3) 1.1107(3) 0.0369(11) Uani 1 1 d . . . . .
H2D H 1.035247 0.757142 1.157579 0.044 Uiso 1 1 calc R U . . .
C3D C 1.0808(4) 0.7878(3) 1.0538(3) 0.0388(11) Uani 1 1 d . . . . .
H3D H 1.140321 0.768584 1.054901 0.047 Uiso 1 1 calc R U . . .
C4D C 1.0349(3) 0.8273(3) 0.9952(3) 0.0289(9) Uani 1 1 d . . . . .
C5D C 1.0483(3) 0.8457(3) 0.9194(3) 0.0311(10) Uani 1 1 d . . . . .
H5D H 1.104416 0.836230 0.899978 0.037 Uiso 1 1 calc R U . . .
C6D C 0.9864(3) 0.9011(3) 0.8002(3) 0.0309(10) Uani 1 1 d . . . . .
H6DA H 1.023931 0.864416 0.772156 0.037 Uiso 1 1 calc R U . . .
H6DB H 1.031990 0.971745 0.819004 0.037 Uiso 1 1 calc R U . . .
C7D C 0.8753(3) 0.8789(3) 0.7313(2) 0.0266(9) Uani 1 1 d . . . . .
C8D C 0.8252(4) 0.9503(3) 0.7649(3) 0.0330(10) Uani 1 1 d . . . . .
H8DA H 0.878332 1.017921 0.781106 0.040 Uiso 1 1 calc R U . . .
H8DB H 0.759596 0.940135 0.716518 0.040 Uiso 1 1 calc R U . . .
C9D C 0.7144(4) 0.9623(3) 0.8529(3) 0.0341(10) Uani 1 1 d . . . . .
H9D H 0.671227 0.981326 0.811950 0.041 Uiso 1 1 calc R U . . .
C10D C 0.6938(4) 0.9563(3) 0.9305(3) 0.0346(10) Uani 1 1 d . . . . .
C11D C 0.6252(4) 0.9785(3) 0.9717(3) 0.0385(11) Uani 1 1 d . . . . .
H11D H 0.570292 1.001022 0.950053 0.046 Uiso 1 1 calc R U . . .
C12D C 0.6513(3) 0.9617(3) 1.0504(3) 0.0360(11) Uani 1 1 d . . . . .
H12D H 0.617798 0.970597 1.092858 0.043 Uiso 1 1 calc R U . . .
C13D C 0.7360(3) 0.9294(3) 1.0551(3) 0.0309(10) Uani 1 1 d . . . . .
H13D H 0.770177 0.912232 1.102286 0.037 Uiso 1 1 calc R U . . .
C14D C 0.7984(3) 0.7731(3) 0.7065(3) 0.0334(10) Uani 1 1 d . . . . .
H14J H 0.781339 0.763114 0.757562 0.050 Uiso 1 1 calc R U . . .
H14K H 0.833399 0.729378 0.687015 0.050 Uiso 1 1 calc R U . . .
H14L H 0.730865 0.758579 0.658931 0.050 Uiso 1 1 calc R U . . .
C15D C 0.8997(4) 0.8982(3) 0.6520(3) 0.0375(11) Uani 1 1 d . . . . .
H15J H 0.831241 0.883578 0.605350 0.056 Uiso 1 1 calc R U . . .
H15K H 0.935694 0.856366 0.630698 0.056 Uiso 1 1 calc R U . . .
H15L H 0.947651 0.967055 0.669029 0.056 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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 1.00 -1.00 0.0930
1.00 -1.00 1.00 0.0630
-2.00 1.00 2.00 0.0520
2.00 -1.00 -2.00 0.0760
-1.00 -2.00 1.00 0.0380
1.00 2.00 -1.00 0.0260
0.00 0.00 1.00 0.0710
0.00 0.00 -1.00 0.1270
1.00 -2.00 -1.00 0.0780
-2.00 -1.00 2.00 0.0400
1.00 0.00 -1.00 0.0700
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
N2A Pt1A N1A 80.20(13) . . ?
N2A Pt1A N4A 175.22(13) . . ?
N3A Pt1A N1A 175.41(14) . . ?
N3A Pt1A N2A 95.63(13) . . ?
N3A Pt1A N4A 79.95(13) . . ?
N4A Pt1A N1A 104.15(13) . . ?
C1A N1A Pt1A 140.1(3) . . ?
C1A N1A C4A 107.0(3) . . ?
C4A N1A Pt1A 112.9(3) . . ?
C5A N2A Pt1A 115.9(3) . . ?
C5A N2A C6A 120.6(3) . . ?
C6A N2A Pt1A 123.5(2) . . ?
C8A N3A Pt1A 123.8(2) . . ?
C9A N3A Pt1A 115.4(3) . . ?
C9A N3A C8A 120.9(3) . . ?
C10A N4A Pt1A 113.3(3) . . ?
C13A N4A Pt1A 140.3(3) . . ?
C13A N4A C10A 106.2(3) . . ?
N1A C1A H1A 125.0 . . ?
N1A C1A C2A 110.0(4) . . ?
C2A C1A H1A 125.0 . . ?
C1A C2A H2A 126.3 . . ?
C3A C2A C1A 107.4(4) . . ?
C3A C2A H2A 126.3 . . ?
C2A C3A H3A 127.0 . . ?
C2A C3A C4A 105.9(4) . . ?
C4A C3A H3A 127.0 . . ?
N1A C4A C3A 109.6(4) . . ?
N1A C4A C5A 115.2(3) . . ?
C3A C4A C5A 135.1(4) . . ?
N2A C5A C4A 115.8(4) . . ?
N2A C5A H5A 122.1 . . ?
C4A C5A H5A 122.1 . . ?
N2A C6A H6AA 108.9 . . ?
N2A C6A H6AB 108.9 . . ?
N2A C6A C7A 113.6(3) . . ?
H6AA C6A H6AB 107.7 . . ?
C7A C6A H6AA 108.9 . . ?
C7A C6A H6AB 108.9 . . ?
C8A C7A C6A 111.6(3) . . ?
C8A C7A C15A 106.3(4) . . ?
C14A C7A C6A 110.6(4) . . ?
C14A C7A C8A 110.9(3) . . ?
C14A C7A C15A 109.8(4) . . ?
C15A C7A C6A 107.3(3) . . ?
N3A C8A C7A 114.5(3) . . ?
N3A C8A H8AA 108.6 . . ?
N3A C8A H8AB 108.6 . . ?
C7A C8A H8AA 108.6 . . ?
C7A C8A H8AB 108.6 . . ?
H8AA C8A H8AB 107.6 . . ?
N3A C9A H9A 121.4 . . ?
N3A C9A C10A 117.2(4) . . ?
C10A C9A H9A 121.4 . . ?
N4A C10A C9A 114.2(4) . . ?
N4A C10A C11A 110.3(4) . . ?
C11A C10A C9A 135.3(4) . . ?
C10A C11A H11A 127.0 . . ?
C10A C11A C12A 106.0(4) . . ?
C12A C11A H11A 127.0 . . ?
C11A C12A H12A 126.6 . . ?
C13A C12A C11A 106.8(4) . . ?
C13A C12A H12A 126.6 . . ?
N4A C13A C12A 110.8(4) . . ?
N4A C13A H13A 124.6 . . ?
C12A C13A H13A 124.6 . . ?
C7A C14A H14A 109.5 . . ?
C7A C14A H14B 109.5 . . ?
C7A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C7A C15A H15A 109.5 . . ?
C7A C15A H15B 109.5 . . ?
C7A C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
N2B Pt1B N1B 79.94(14) . . ?
N2B Pt1B N4B 175.53(15) . . ?
N3B Pt1B N1B 175.29(15) . . ?
N3B Pt1B N2B 95.89(15) . . ?
N3B Pt1B N4B 79.84(16) . . ?
N4B Pt1B N1B 104.27(15) . . ?
C1B N1B Pt1B 140.4(3) . . ?
C1B N1B C4B 106.5(4) . . ?
C4B N1B Pt1B 113.0(3) . . ?
C5B N2B Pt1B 115.8(3) . . ?
C5B N2B C6B 120.4(4) . . ?
C6B N2B Pt1B 123.8(3) . . ?
C8B N3B Pt1B 123.3(3) . . ?
C9B N3B Pt1B 116.2(3) . . ?
C9B N3B C8B 120.5(4) . . ?
C10B N4B Pt1B 112.7(3) . . ?
C13B N4B Pt1B 139.9(3) . . ?
C13B N4B C10B 107.4(4) . . ?
N1B C1B H1B 124.9 . . ?
N1B C1B C2B 110.3(4) . . ?
C2B C1B H1B 124.9 . . ?
C1B C2B H2B 126.2 . . ?
C3B C2B C1B 107.6(4) . . ?
C3B C2B H2B 126.2 . . ?
C2B C3B H3B 126.8 . . ?
C2B C3B C4B 106.3(4) . . ?
C4B C3B H3B 126.8 . . ?
N1B C4B C3B 109.2(4) . . ?
N1B C4B C5B 114.5(4) . . ?
C3B C4B C5B 135.8(4) . . ?
N2B C5B C4B 116.6(4) . . ?
N2B C5B H5B 121.7 . . ?
C4B C5B H5B 121.7 . . ?
N2B C6B H6BA 108.6 . . ?
N2B C6B H6BB 108.6 . . ?
N2B C6B C7B 114.5(4) . . ?
H6BA C6B H6BB 107.6 . . ?
C7B C6B H6BA 108.6 . . ?
C7B C6B H6BB 108.6 . . ?
C8B C7B C6B 110.5(4) . . ?
C14B C7B C6B 111.3(4) . . ?
C14B C7B C8B 110.6(4) . . ?
C14B C7B C15B 110.1(4) . . ?
C15B C7B C6B 106.6(4) . . ?
C15B C7B C8B 107.6(4) . . ?
N3B C8B C7B 114.0(4) . . ?
N3B C8B H8BA 108.8 . . ?
N3B C8B H8BB 108.8 . . ?
C7B C8B H8BA 108.8 . . ?
C7B C8B H8BB 108.8 . . ?
H8BA C8B H8BB 107.6 . . ?
N3B C9B H9B 121.9 . . ?
N3B C9B C10B 116.3(4) . . ?
C10B C9B H9B 121.9 . . ?
N4B C10B C9B 114.9(4) . . ?
N4B C10B C11B 108.5(5) . . ?
C11B C10B C9B 136.5(5) . . ?
C10B C11B H11B 126.6 . . ?
C12B C11B C10B 106.9(5) . . ?
C12B C11B H11B 126.6 . . ?
C11B C12B H12B 126.2 . . ?
C11B C12B C13B 107.6(5) . . ?
C13B C12B H12B 126.2 . . ?
N4B C13B C12B 109.6(5) . . ?
N4B C13B H13B 125.2 . . ?
C12B C13B H13B 125.2 . . ?
C7B C14B H14D 109.5 . . ?
C7B C14B H14E 109.5 . . ?
C7B C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C7B C15B H15D 109.5 . . ?
C7B C15B H15E 109.5 . . ?
C7B C15B H15F 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
N1C Pt1C N4C 104.34(13) . . ?
N2C Pt1C N1C 79.76(13) . . ?
N2C Pt1C N4C 175.67(13) . . ?
N3C Pt1C N1C 174.26(13) . . ?
N3C Pt1C N2C 95.77(13) . . ?
N3C Pt1C N4C 80.22(13) . . ?
C1C N1C Pt1C 138.8(3) . . ?
C1C N1C C4C 107.1(4) . . ?
C4C N1C Pt1C 113.5(3) . . ?
C5C N2C Pt1C 115.4(3) . . ?
C5C N2C C6C 122.3(3) . . ?
C6C N2C Pt1C 122.1(2) . . ?
C8C N3C Pt1C 124.1(2) . . ?
C9C N3C Pt1C 115.5(3) . . ?
C9C N3C C8C 120.3(3) . . ?
C10C N4C Pt1C 112.6(3) . . ?
C13C N4C Pt1C 140.1(3) . . ?
C13C N4C C10C 107.1(3) . . ?
N1C C1C H1C 125.1 . . ?
N1C C1C C2C 109.8(4) . . ?
C2C C1C H1C 125.1 . . ?
C1C C2C H2C 126.5 . . ?
C1C C2C C3C 107.0(4) . . ?
C3C C2C H2C 126.5 . . ?
C2C C3C H3C 126.8 . . ?
C4C C3C C2C 106.5(4) . . ?
C4C C3C H3C 126.8 . . ?
N1C C4C C3C 109.7(4) . . ?
N1C C4C C5C 114.0(4) . . ?
C3C C4C C5C 136.1(4) . . ?
N2C C5C C4C 117.2(4) . . ?
N2C C5C H5C 121.4 . . ?
C4C C5C H5C 121.4 . . ?
N2C C6C H6CA 108.8 . . ?
N2C C6C H6CB 108.8 . . ?
N2C C6C C7C 113.7(3) . . ?
H6CA C6C H6CB 107.7 . . ?
C7C C6C H6CA 108.8 . . ?
C7C C6C H6CB 108.8 . . ?
C8C C7C C6C 110.2(3) . . ?
C14C C7C C6C 111.1(3) . . ?
C14C C7C C8C 112.2(3) . . ?
C14C C7C C15C 109.8(3) . . ?
C15C C7C C6C 106.9(3) . . ?
C15C C7C C8C 106.4(3) . . ?
N3C C8C C7C 114.5(3) . . ?
N3C C8C H8CA 108.6 . . ?
N3C C8C H8CB 108.6 . . ?
C7C C8C H8CA 108.6 . . ?
C7C C8C H8CB 108.6 . . ?
H8CA C8C H8CB 107.6 . . ?
N3C C9C H9C 121.6 . . ?
N3C C9C C10C 116.8(4) . . ?
C10C C9C H9C 121.6 . . ?
N4C C10C C9C 114.8(4) . . ?
N4C C10C C11C 108.6(4) . . ?
C11C C10C C9C 136.5(4) . . ?
C10C C11C H11C 126.5 . . ?
C12C C11C C10C 107.0(4) . . ?
C12C C11C H11C 126.5 . . ?
C11C C12C H12C 126.3 . . ?
C11C C12C C13C 107.3(4) . . ?
C13C C12C H12C 126.3 . . ?
N4C C13C C12C 110.0(4) . . ?
N4C C13C H13C 125.0 . . ?
C12C C13C H13C 125.0 . . ?
C7C C14C H14G 109.5 . . ?
C7C C14C H14H 109.5 . . ?
C7C C14C H14I 109.5 . . ?
H14G C14C H14H 109.5 . . ?
H14G C14C H14I 109.5 . . ?
H14H C14C H14I 109.5 . . ?
C7C C15C H15G 109.5 . . ?
C7C C15C H15H 109.5 . . ?
C7C C15C H15I 109.5 . . ?
H15G C15C H15H 109.5 . . ?
H15G C15C H15I 109.5 . . ?
H15H C15C H15I 109.5 . . ?
N1D Pt1D N4D 104.20(13) . . ?
N2D Pt1D N1D 79.77(13) . . ?
N2D Pt1D N3D 96.06(13) . . ?
N2D Pt1D N4D 175.94(13) . . ?
N3D Pt1D N1D 174.79(12) . . ?
N3D Pt1D N4D 80.03(13) . . ?
C1D N1D Pt1D 139.2(3) . . ?
C1D N1D C4D 107.2(3) . . ?
C4D N1D Pt1D 113.3(3) . . ?
C5D N2D Pt1D 115.7(3) . . ?
C5D N2D C6D 121.8(3) . . ?
C6D N2D Pt1D 122.3(2) . . ?
C8D N3D Pt1D 123.7(2) . . ?
C9D N3D Pt1D 115.4(3) . . ?
C9D N3D C8D 120.9(3) . . ?
C10D N4D Pt1D 113.0(3) . . ?
C13D N4D Pt1D 140.1(3) . . ?
C13D N4D C10D 106.8(3) . . ?
N1D C1D H1D 124.6 . . ?
N1D C1D C2D 110.9(4) . . ?
C2D C1D H1D 124.6 . . ?
C1D C2D H2D 127.1 . . ?
C3D C2D C1D 105.8(4) . . ?
C3D C2D H2D 127.1 . . ?
C2D C3D H3D 126.3 . . ?
C4D C3D C2D 107.3(4) . . ?
C4D C3D H3D 126.4 . . ?
N1D C4D C3D 108.8(4) . . ?
N1D C4D C5D 114.8(4) . . ?
C3D C4D C5D 136.2(4) . . ?
N2D C5D C4D 116.3(4) . . ?
N2D C5D H5D 121.8 . . ?
C4D C5D H5D 121.8 . . ?
N2D C6D H6DA 108.6 . . ?
N2D C6D H6DB 108.6 . . ?
N2D C6D C7D 114.4(3) . . ?
H6DA C6D H6DB 107.6 . . ?
C7D C6D H6DA 108.6 . . ?
C7D C6D H6DB 108.6 . . ?
C8D C7D C6D 110.6(3) . . ?
C14D C7D C6D 110.6(3) . . ?
C14D C7D C8D 111.3(3) . . ?
C14D C7D C15D 110.9(3) . . ?
C15D C7D C6D 106.0(3) . . ?
C15D C7D C8D 107.2(3) . . ?
N3D C8D C7D 114.9(3) . . ?
N3D C8D H8DA 108.5 . . ?
N3D C8D H8DB 108.5 . . ?
C7D C8D H8DA 108.5 . . ?
C7D C8D H8DB 108.5 . . ?
H8DA C8D H8DB 107.5 . . ?
N3D C9D H9D 121.4 . . ?
N3D C9D C10D 117.1(4) . . ?
C10D C9D H9D 121.4 . . ?
N4D C10D C9D 114.5(4) . . ?
C11D C10D N4D 109.1(4) . . ?
C11D C10D C9D 136.4(4) . . ?
C10D C11D H11D 126.3 . . ?
C10D C11D C12D 107.5(4) . . ?
C12D C11D H11D 126.3 . . ?
C11D C12D H12D 126.7 . . ?
C11D C12D C13D 106.6(4) . . ?
C13D C12D H12D 126.7 . . ?
N4D C13D C12D 110.1(4) . . ?
N4D C13D H13D 125.0 . . ?
C12D C13D H13D 125.0 . . ?
C7D C14D H14J 109.5 . . ?
C7D C14D H14K 109.5 . . ?
C7D C14D H14L 109.5 . . ?
H14J C14D H14K 109.5 . . ?
H14J C14D H14L 109.5 . . ?
H14K C14D H14L 109.5 . . ?
C7D C15D H15J 109.5 . . ?
C7D C15D H15K 109.5 . . ?
C7D C15D H15L 109.5 . . ?
H15J C15D H15K 109.5 . . ?
H15J C15D H15L 109.5 . . ?
H15K C15D H15L 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
Pt1A N1A 2.016(3) . ?
Pt1A N2A 2.005(3) . ?
Pt1A N3A 2.003(3) . ?
Pt1A N4A 2.010(3) . ?
N1A C1A 1.344(5) . ?
N1A C4A 1.377(5) . ?
N2A C5A 1.304(5) . ?
N2A C6A 1.467(5) . ?
N3A C8A 1.466(5) . ?
N3A C9A 1.298(5) . ?
N4A C10A 1.383(5) . ?
N4A C13A 1.343(5) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.390(6) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.388(6) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.396(5) . ?
C4A C5A 1.435(6) . ?
C5A H5A 0.9500 . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A C7A 1.536(5) . ?
C7A C8A 1.531(6) . ?
C7A C14A 1.528(6) . ?
C7A C15A 1.534(6) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C9A H9A 0.9500 . ?
C9A C10A 1.416(6) . ?
C10A C11A 1.384(6) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.398(6) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.389(6) . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
Pt1B N1B 2.013(3) . ?
Pt1B N2B 2.000(3) . ?
Pt1B N3B 1.996(4) . ?
Pt1B N4B 2.012(4) . ?
N1B C1B 1.340(5) . ?
N1B C4B 1.383(5) . ?
N2B C5B 1.295(5) . ?
N2B C6B 1.470(5) . ?
N3B C8B 1.467(6) . ?
N3B C9B 1.296(6) . ?
N4B C10B 1.388(6) . ?
N4B C13B 1.351(6) . ?
C1B H1B 0.9500 . ?
C1B C2B 1.388(6) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.369(6) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.398(6) . ?
C4B C5B 1.421(6) . ?
C5B H5B 0.9500 . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C6B C7B 1.545(6) . ?
C7B C8B 1.539(6) . ?
C7B C14B 1.522(6) . ?
C7B C15B 1.526(6) . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C9B H9B 0.9500 . ?
C9B C10B 1.411(7) . ?
C10B C11B 1.402(7) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.378(7) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.394(6) . ?
C13B H13B 0.9500 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
Pt1C N1C 2.013(3) . ?
Pt1C N2C 2.003(3) . ?
Pt1C N3C 2.001(3) . ?
Pt1C N4C 2.015(3) . ?
N1C C1C 1.344(5) . ?
N1C C4C 1.375(5) . ?
N2C C5C 1.293(5) . ?
N2C C6C 1.460(5) . ?
N3C C8C 1.470(5) . ?
N3C C9C 1.300(5) . ?
N4C C10C 1.387(5) . ?
N4C C13C 1.352(5) . ?
C1C H1C 0.9500 . ?
C1C C2C 1.390(6) . ?
C2C H2C 0.9500 . ?
C2C C3C 1.391(6) . ?
C3C H3C 0.9500 . ?
C3C C4C 1.380(6) . ?
C4C C5C 1.421(6) . ?
C5C H5C 0.9500 . ?
C6C H6CA 0.9900 . ?
C6C H6CB 0.9900 . ?
C6C C7C 1.539(5) . ?
C7C C8C 1.535(5) . ?
C7C C14C 1.516(6) . ?
C7C C15C 1.535(5) . ?
C8C H8CA 0.9900 . ?
C8C H8CB 0.9900 . ?
C9C H9C 0.9500 . ?
C9C C10C 1.417(6) . ?
C10C C11C 1.398(6) . ?
C11C H11C 0.9500 . ?
C11C C12C 1.381(6) . ?
C12C H12C 0.9500 . ?
C12C C13C 1.387(6) . ?
C13C H13C 0.9500 . ?
C14C H14G 0.9800 . ?
C14C H14H 0.9800 . ?
C14C H14I 0.9800 . ?
C15C H15G 0.9800 . ?
C15C H15H 0.9800 . ?
C15C H15I 0.9800 . ?
Pt1D N1D 2.010(3) . ?
Pt1D N2D 2.000(3) . ?
Pt1D N3D 2.009(3) . ?
Pt1D N4D 2.012(3) . ?
N1D C1D 1.336(5) . ?
N1D C4D 1.375(5) . ?
N2D C5D 1.304(5) . ?
N2D C6D 1.460(5) . ?
N3D C8D 1.467(5) . ?
N3D C9D 1.291(5) . ?
N4D C10D 1.385(5) . ?
N4D C13D 1.354(5) . ?
C1D H1D 0.9500 . ?
C1D C2D 1.391(6) . ?
C2D H2D 0.9500 . ?
C2D C3D 1.391(6) . ?
C3D H3D 0.9500 . ?
C3D C4D 1.389(6) . ?
C4D C5D 1.414(6) . ?
C5D H5D 0.9500 . ?
C6D H6DA 0.9900 . ?
C6D H6DB 0.9900 . ?
C6D C7D 1.544(5) . ?
C7D C8D 1.534(5) . ?
C7D C14D 1.523(5) . ?
C7D C15D 1.528(5) . ?
C8D H8DA 0.9900 . ?
C8D H8DB 0.9900 . ?
C9D H9D 0.9500 . ?
C9D C10D 1.421(6) . ?
C10D C11D 1.382(6) . ?
C11D H11D 0.9500 . ?
C11D C12D 1.385(6) . ?
C12D H12D 0.9500 . ?
C12D C13D 1.392(6) . ?
C13D H13D 0.9500 . ?
C14D H14J 0.9800 . ?
C14D H14K 0.9800 . ?
C14D H14L 0.9800 . ?
C15D H15J 0.9800 . ?
C15D H15K 0.9800 . ?
C15D H15L 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
Pt1A N1A C1A C2A 179.2(3) . . . . ?
Pt1A N1A C4A C3A -179.2(3) . . . . ?
Pt1A N1A C4A C5A -0.5(4) . . . . ?
Pt1A N2A C5A C4A -1.3(5) . . . . ?
Pt1A N2A C6A C7A -36.3(5) . . . . ?
Pt1A N3A C8A C7A 32.7(5) . . . . ?
Pt1A N3A C9A C10A -0.4(5) . . . . ?
Pt1A N4A C10A C9A 0.2(4) . . . . ?
Pt1A N4A C10A C11A 176.0(3) . . . . ?
Pt1A N4A C13A C12A -174.0(3) . . . . ?
N1A C1A C2A C3A 0.2(5) . . . . ?
N1A C4A C5A N2A 1.1(5) . . . . ?
N2A C6A C7A C8A 69.3(5) . . . . ?
N2A C6A C7A C14A -54.8(5) . . . . ?
N2A C6A C7A C15A -174.6(4) . . . . ?
N3A C9A C10A N4A 0.1(5) . . . . ?
N3A C9A C10A C11A -174.3(4) . . . . ?
N4A C10A C11A C12A -0.4(5) . . . . ?
C1A N1A C4A C3A 0.5(5) . . . . ?
C1A N1A C4A C5A 179.3(3) . . . . ?
C1A C2A C3A C4A 0.1(5) . . . . ?
C2A C3A C4A N1A -0.4(5) . . . . ?
C2A C3A C4A C5A -178.8(5) . . . . ?
C3A C4A C5A N2A 179.4(4) . . . . ?
C4A N1A C1A C2A -0.4(5) . . . . ?
C5A N2A C6A C7A 145.9(4) . . . . ?
C6A N2A C5A C4A 176.7(3) . . . . ?
C6A C7A C8A N3A -67.5(4) . . . . ?
C8A N3A C9A C10A -179.0(3) . . . . ?
C9A N3A C8A C7A -148.8(4) . . . . ?
C9A C10A C11A C12A 174.2(5) . . . . ?
C10A N4A C13A C12A -0.5(5) . . . . ?
C10A C11A C12A C13A 0.1(5) . . . . ?
C11A C12A C13A N4A 0.3(5) . . . . ?
C13A N4A C10A C9A -175.3(3) . . . . ?
C13A N4A C10A C11A 0.5(5) . . . . ?
C14A C7A C8A N3A 56.4(4) . . . . ?
C15A C7A C8A N3A 175.8(3) . . . . ?
Pt1B N1B C1B C2B 175.1(3) . . . . ?
Pt1B N1B C4B C3B -177.0(3) . . . . ?
Pt1B N1B C4B C5B -3.7(4) . . . . ?
Pt1B N2B C5B C4B 0.9(5) . . . . ?
Pt1B N2B C6B C7B -30.4(5) . . . . ?
Pt1B N3B C8B C7B 35.7(5) . . . . ?
Pt1B N3B C9B C10B 2.7(5) . . . . ?
Pt1B N4B C10B C9B 0.0(5) . . . . ?
Pt1B N4B C10B C11B 178.7(3) . . . . ?
Pt1B N4B C13B C12B -178.7(3) . . . . ?
N1B C1B C2B C3B 0.1(5) . . . . ?
N1B C4B C5B N2B 1.9(5) . . . . ?
N2B C6B C7B C8B 67.0(5) . . . . ?
N2B C6B C7B C14B -56.3(5) . . . . ?
N2B C6B C7B C15B -176.4(4) . . . . ?
N3B C9B C10B N4B -1.8(6) . . . . ?
N3B C9B C10B C11B 180.0(5) . . . . ?
N4B C10B C11B C12B 0.5(6) . . . . ?
C1B N1B C4B C3B -0.6(5) . . . . ?
C1B N1B C4B C5B 172.7(4) . . . . ?
C1B C2B C3B C4B -0.5(5) . . . . ?
C2B C3B C4B N1B 0.7(5) . . . . ?
C2B C3B C4B C5B -170.6(5) . . . . ?
C3B C4B C5B N2B 172.8(5) . . . . ?
C4B N1B C1B C2B 0.3(5) . . . . ?
C5B N2B C6B C7B 149.3(4) . . . . ?
C6B N2B C5B C4B -178.8(4) . . . . ?
C6B C7B C8B N3B -70.0(5) . . . . ?
C8B N3B C9B C10B -178.4(4) . . . . ?
C9B N3B C8B C7B -143.0(4) . . . . ?
C9B C10B C11B C12B 178.8(5) . . . . ?
C10B N4B C13B C12B -0.6(5) . . . . ?
C10B C11B C12B C13B -0.8(6) . . . . ?
C11B C12B C13B N4B 0.9(6) . . . . ?
C13B N4B C10B C9B -178.6(4) . . . . ?
C13B N4B C10B C11B 0.1(5) . . . . ?
C14B C7B C8B N3B 53.7(5) . . . . ?
C15B C7B C8B N3B 174.0(4) . . . . ?
Pt1C N1C C1C C2C 171.2(3) . . . . ?
Pt1C N1C C4C C3C -174.0(3) . . . . ?
Pt1C N1C C4C C5C 1.9(5) . . . . ?
Pt1C N2C C5C C4C 3.6(5) . . . . ?
Pt1C N2C C6C C7C -41.3(4) . . . . ?
Pt1C N3C C8C C7C 30.6(5) . . . . ?
Pt1C N3C C9C C10C 1.1(5) . . . . ?
Pt1C N4C C10C C9C 0.3(5) . . . . ?
Pt1C N4C C10C C11C -176.5(3) . . . . ?
Pt1C N4C C13C C12C 174.9(3) . . . . ?
N1C C1C C2C C3C -0.7(5) . . . . ?
N1C C4C C5C N2C -3.7(6) . . . . ?
N2C C6C C7C C8C 72.7(4) . . . . ?
N2C C6C C7C C14C -52.3(4) . . . . ?
N2C C6C C7C C15C -172.1(3) . . . . ?
N3C C9C C10C N4C -1.0(6) . . . . ?
N3C C9C C10C C11C 174.7(5) . . . . ?
N4C C10C C11C C12C 0.1(5) . . . . ?
C1C N1C C4C C3C -1.0(5) . . . . ?
C1C N1C C4C C5C 174.9(4) . . . . ?
C1C C2C C3C C4C 0.1(5) . . . . ?
C2C C3C C4C N1C 0.6(5) . . . . ?
C2C C3C C4C C5C -174.0(5) . . . . ?
C3C C4C C5C N2C 170.7(5) . . . . ?
C4C N1C C1C C2C 1.1(5) . . . . ?
C5C N2C C6C C7C 144.7(4) . . . . ?
C6C N2C C5C C4C 178.0(4) . . . . ?
C6C C7C C8C N3C -66.3(5) . . . . ?
C8C N3C C9C C10C -176.1(4) . . . . ?
C9C N3C C8C C7C -152.4(4) . . . . ?
C9C C10C C11C C12C -175.7(5) . . . . ?
C10C N4C C13C C12C 0.2(5) . . . . ?
C10C C11C C12C C13C 0.0(5) . . . . ?
C11C C12C C13C N4C -0.1(5) . . . . ?
C13C N4C C10C C9C 176.7(4) . . . . ?
C13C N4C C10C C11C -0.2(5) . . . . ?
C14C C7C C8C N3C 58.1(5) . . . . ?
C15C C7C C8C N3C 178.1(4) . . . . ?
Pt1D N1D C1D C2D 174.8(3) . . . . ?
Pt1D N1D C4D C3D -177.0(3) . . . . ?
Pt1D N1D C4D C5D -0.3(4) . . . . ?
Pt1D N2D C5D C4D 3.2(5) . . . . ?
Pt1D N2D C6D C7D -38.9(4) . . . . ?
Pt1D N3D C8D C7D 31.2(5) . . . . ?
Pt1D N3D C9D C10D 1.9(5) . . . . ?
Pt1D N4D C10D C9D -0.3(5) . . . . ?
Pt1D N4D C10D C11D -176.9(3) . . . . ?
Pt1D N4D C13D C12D 175.6(3) . . . . ?
N1D C1D C2D C3D -0.1(5) . . . . ?
N1D C4D C5D N2D -1.9(5) . . . . ?
N2D C6D C7D C8D 70.7(4) . . . . ?
N2D C6D C7D C14D -53.1(4) . . . . ?
N2D C6D C7D C15D -173.4(3) . . . . ?
N3D C9D C10D N4D -1.0(6) . . . . ?
N3D C9D C10D C11D 174.3(5) . . . . ?
N4D C10D C11D C12D -0.1(5) . . . . ?
C1D N1D C4D C3D -1.3(5) . . . . ?
C1D N1D C4D C5D 175.4(3) . . . . ?
C1D C2D C3D C4D -0.7(5) . . . . ?
C2D C3D C4D N1D 1.3(5) . . . . ?
C2D C3D C4D C5D -174.4(5) . . . . ?
C3D C4D C5D N2D 173.5(5) . . . . ?
C4D N1D C1D C2D 0.9(5) . . . . ?
C5D N2D C6D C7D 146.8(4) . . . . ?
C6D N2D C5D C4D 177.9(4) . . . . ?
C6D C7D C8D N3D -66.0(5) . . . . ?
C8D N3D C9D C10D -176.6(4) . . . . ?
C9D N3D C8D C7D -150.4(4) . . . . ?
C9D C10D C11D C12D -175.6(5) . . . . ?
C10D N4D C13D C12D -0.2(5) . . . . ?
C10D C11D C12D C13D 0.0(5) . . . . ?
C11D C12D C13D N4D 0.1(5) . . . . ?
C13D N4D C10D C9D 176.8(4) . . . . ?
C13D N4D C10D C11D 0.2(5) . . . . ?
C14D C7D C8D N3D 57.4(5) . . . . ?
C15D C7D C8D N3D 178.8(4) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 109.1 25.2 '2.4 H2O'
2 0.420 0.453 0.405 14.0 0.8 ?
3 0.498 0.238 0.245 45.6 0.0 ?
4 0.502 0.762 0.755 45.6 0.0 ?
5 0.580 0.547 0.595 14.0 0.0 ?
