#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:22:55 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261711 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/77/1557793.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_1557793
loop_
_publ_author_name
'Kobayashi, Atsushi'
'Imada, Shin-Ichiro'
'Wang, Dongjin'
'Nagao, Yuki'
'Yoshida, Masaki'
'Kato, Masako'
_publ_section_title
;
 Cooperative phenomenon of vapochromism and proton conduction of
 luminescent Pt(ii) complexes for the visualisation of proton
 conductivity.
;
_journal_name_full               'Faraday discussions'
_journal_page_first              184
_journal_page_last               196
_journal_paper_doi               10.1039/d0fd00001a
_journal_volume                  225
_journal_year                    2021
_chemical_formula_moiety         '2(C20 H15 Cl N4 Pt), 4.5(Cl), 4(O), 2(H2 O)'
_chemical_formula_sum            'C40 H34 Cl6.5 N8 O6 Pt2'
_chemical_formula_weight         1343.35
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-01-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-06 deposited with the CCDC.	2020-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                99.605(2)
_cell_angle_beta                 101.408(2)
_cell_angle_gamma                117.546(3)
_cell_formula_units_Z            2
_cell_length_a                   13.5911(4)
_cell_length_b                   14.4864(5)
_cell_length_c                   14.6981(4)
_cell_measurement_reflns_used    11626
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.9280
_cell_measurement_theta_min      3.2210
_cell_volume                     2401.45(16)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     15.00  58.00   0.50    1.47    --   46.37 -33.00  63.00   86
  2  ω     38.00  63.00   0.50    1.08    --  108.56 -33.00  63.00   50
  3  ω     37.00  69.00   0.50    1.08    --  108.56 -37.00 120.00   64
  4  ω     61.00 126.00   0.50    1.08    --  108.56 -77.00 150.00  130
  5  ω     69.00 108.00   0.50    1.08    --  108.56 -99.00  60.00   78
  6  ω     75.00 101.00   0.50    1.08    --  108.56 -77.00  30.00   52
  7  ω     60.00  86.00   0.50    1.08    --  108.56 -99.00   0.00   52
  8  ω     59.00 109.00   0.50    1.08    --  108.56 -99.00 -60.00  100
  9  ω     88.00 116.00   0.50    1.08    --  108.56-125.00-120.00   56
 10  ω     57.00  82.00   0.50    1.47    --   46.37-125.00-180.00   50
 11  ω     35.00  67.00   0.50    1.08    --  108.56 -37.00 -90.00   64
 12  ω     39.00  68.00   0.50    1.08    --  108.56 -37.00 -30.00   58
 13  ω     38.00  63.00   0.50    1.08    --  108.56 -19.00 -30.00   50
 14  ω     34.00  73.00   0.50    1.08    --  108.56 -19.00 -60.00   78
 15  ω     94.00 130.00   0.50    1.08    --  108.56  33.00-138.00   72
 16  ω    134.00 177.00   0.50    1.08    --  108.56  33.00-138.00   86
 17  ω     94.00 156.00   0.50    1.08    --  108.56 125.00  30.00  124
 18  ω     81.00 115.00   0.50    1.47    --   46.37 125.00 150.00   68
 19  ω     38.00  75.00   0.50    1.08    --  108.56 -19.00  90.00   74
 20  ω     33.00  69.00   0.50    1.08    --  108.56 -19.00  60.00   72
 21  ω     39.00  69.00   0.50    1.08    --  108.56 -37.00  90.00   60
 22  ω     46.00  71.00   0.50    1.08    --  108.56 -77.00  30.00   50
 23  ω     64.00  93.00   0.50    1.08    --  108.56 -99.00  30.00   58
 24  ω     36.00  98.00   0.50    1.08    --  108.56 -99.00 120.00  124
 25  ω     65.00 109.00   0.50    1.08    --  108.56 -99.00 150.00   88
 26  ω     35.00  66.00   0.50    1.08    --  108.56 -37.00 150.00   62
 27  ω     35.00  60.00   0.50    1.08    --  108.56 -37.00  60.00   50
 28  ω     36.00  69.00   0.50    1.08    --  108.56 -37.00  30.00   66
 29  ω     36.00 107.00   0.50    1.08    --  108.56 -99.00 -30.00  142
 30  ω     37.00  66.00   0.50    1.08    --  108.56 -37.00-120.00   58
 31  ω     37.00  62.00   0.50    1.08    --  108.56 -37.00-180.00   50
 32  ω     37.00  66.00   0.50    1.08    --  108.56 -37.00-150.00   58
 33  ω     44.00 105.00   0.50    1.08    --  108.56 -99.00-120.00  122
 34  ω     35.00  69.00   0.50    1.08    --  108.56 -37.00 -60.00   68
 35  ω     33.00  72.00   0.50    1.08    --  108.56 -19.00   0.00   78
 36  ω     33.00 121.00   0.50    1.47    --   46.37  33.00-138.00  176
 37  ω    -21.00  12.00   0.50    1.47    --   46.37 -33.00  63.00   66
 38  ω    -61.00  27.00   0.50    1.47    --  -46.37  19.00  30.00  176
 39  ω    -63.00 -38.00   0.50    1.08    --  -84.50  33.00-138.00   50
 40  ω    -41.00 -16.00   0.50    1.47    --  -46.37  33.00-138.00   50
 41  ω    -67.00 -14.00   0.50    1.08    --  -84.50  37.00 -30.00  106
 42  ω    -45.00 -11.00   0.50    1.47    --  -46.37 125.00-150.00   68
 43  ω    -94.00 -52.00   0.50    1.47    --  -46.37 125.00-150.00   84
 44  ω    -68.00 -19.00   0.50    1.08    --  -84.50  77.00   0.00   98
 45  ω   -121.00 -35.00   0.50    1.47    --  -46.37 -33.00  63.00  172
 46  ω   -154.00 -94.00   0.50    1.08    --  -84.50 -33.00  63.00  120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27916
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.075
_diffrn_reflns_theta_max         67.075
_diffrn_reflns_theta_min         3.213
_exptl_absorpt_coefficient_mu    14.507
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_description       needle
_exptl_crystal_F_000             1289
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.118
_refine_diff_density_min         -1.411
_refine_diff_density_rms         0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         8585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0467
_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)+(0.0801P)²+13.0867P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1356
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7294
_reflns_number_total             8585
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0fd00001a2.cif
_cod_data_source_block           o-Pt-HCl
_cod_depositor_comments
'Adding full bibliography for 1557791--1557793.cif.'
_cod_original_cell_volume        2401.44(14)
_cod_original_formula_sum        'C40 H34 Cl6.50 N8 O6 Pt2'
_cod_database_code               1557793
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: Cl7(0.5)
3.a Free rotating group:
 O3(H3A,H3B), O4(H4B,H4C)
3.b Aromatic/amide H refined with riding coordinates:
 N8(H8), C21(H21), C27(H27), C37(H37), C33(H33), C40(H40), C23(H23), C22(H22),
 C24(H24), C38(H38), C39(H39), C35(H35), C32(H32), C34(H34), C29(H29), N4(H4),
 C19(H19), C7(H7), C3(H3), C17(H17), C9(H9), C1(H1), C15(H15), C13(H13),
 C14(H14), C18(H18), C2(H2), C20(H20), C12(H12), C4(H4A)
;
_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
;
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
Pt2 Pt 0.38164(3) 1.00654(2) 0.50204(2) 0.02312(12) Uani 1 1 d . . . . .
Cl2 Cl 0.51243(16) 1.18677(14) 0.58750(14) 0.0304(4) Uani 1 1 d . . . . .
Cl4 Cl 0.10000(19) 0.44117(17) 0.52916(16) 0.0391(5) Uani 1 1 d . . . . .
N7 N 0.3318(6) 1.0231(5) 0.3695(5) 0.0250(13) Uani 1 1 d . . . . .
N5 N 0.3957(5) 0.9421(5) 0.6118(5) 0.0245(13) Uani 1 1 d . . . . .
N6 N 0.2727(5) 0.8544(5) 0.4309(5) 0.0241(13) Uani 1 1 d . . . . .
N8 N 0.0088(6) 0.4506(5) 0.3245(5) 0.0345(16) Uani 1 1 d . . . . .
H8 H 0.036774 0.473819 0.386875 0.041 Uiso 1 1 calc R . . . .
C31 C 0.2538(7) 0.9246(6) 0.2990(6) 0.0306(18) Uani 1 1 d . . . . .
C25 C 0.3276(6) 0.8311(6) 0.5836(6) 0.0234(15) Uani 1 1 d . . . . .
C21 C 0.4605(7) 0.9946(7) 0.7059(6) 0.0293(17) Uani 1 1 d . . . . .
H21 H 0.507814 1.070140 0.725933 0.035 Uiso 1 1 calc R . . . .
C30 C 0.2191(6) 0.8288(6) 0.3347(5) 0.0242(15) Uani 1 1 d . . . . .
C26 C 0.2570(6) 0.7814(6) 0.4796(5) 0.0238(15) Uani 1 1 d . . . . .
C28 C 0.1211(7) 0.6409(6) 0.3302(6) 0.0269(16) Uani 1 1 d . . . . .
C27 C 0.1789(7) 0.6717(6) 0.4304(6) 0.0281(16) Uani 1 1 d . . . . .
H27 H 0.164951 0.619451 0.463038 0.034 Uiso 1 1 calc R . . . .
C37 C -0.0065(8) 0.4876(7) 0.1742(6) 0.040(2) Uani 1 1 d . . . . .
H37 H 0.013323 0.536465 0.137922 0.048 Uiso 1 1 calc R . . . .
C33 C 0.2450(8) 1.0180(7) 0.1809(6) 0.0378(19) Uani 1 1 d . . . . .
H33 H 0.215660 1.016721 0.117627 0.045 Uiso 1 1 calc R . . . .
C40 C -0.0631(8) 0.3419(7) 0.2811(8) 0.045(2) Uani 1 1 d . . . . .
H40 H -0.080398 0.293792 0.318291 0.054 Uiso 1 1 calc R . . . .
C23 C 0.3907(8) 0.8254(7) 0.7441(6) 0.0365(19) Uani 1 1 d . . . . .
H23 H 0.390718 0.786724 0.788689 0.044 Uiso 1 1 calc R . . . .
C22 C 0.4578(7) 0.9381(7) 0.7731(6) 0.0332(18) Uani 1 1 d . . . . .
H22 H 0.501257 0.975824 0.838142 0.040 Uiso 1 1 calc R . . . .
C24 C 0.3237(7) 0.7712(6) 0.6476(6) 0.0288(17) Uani 1 1 d . . . . .
H24 H 0.276781 0.695576 0.626389 0.035 Uiso 1 1 calc R . . . .
C38 C -0.0827(9) 0.3760(8) 0.1278(7) 0.048(2) Uani 1 1 d . . . . .
H38 H -0.115040 0.350273 0.060472 0.058 Uiso 1 1 calc R . . . .
C39 C -0.1095(8) 0.3040(7) 0.1827(7) 0.047(2) Uani 1 1 d . . . . .
H39 H -0.159410 0.229610 0.152114 0.057 Uiso 1 1 calc R . . . .
C35 C 0.3660(7) 1.1165(6) 0.3442(6) 0.0295(17) Uani 1 1 d . . . . .
H35 H 0.419331 1.182838 0.391472 0.035 Uiso 1 1 calc R . . . .
C32 C 0.2086(7) 0.9194(7) 0.2057(6) 0.0310(17) Uani 1 1 d . . . . .
H32 H 0.154965 0.852539 0.159198 0.037 Uiso 1 1 calc R . . . .
C34 C 0.3250(8) 1.1165(7) 0.2520(7) 0.0369(19) Uani 1 1 d . . . . .
H34 H 0.350229 1.181785 0.236715 0.044 Uiso 1 1 calc R . . . .
C36 C 0.0388(7) 0.5246(6) 0.2741(6) 0.0275(16) Uani 1 1 d . . . . .
C29 C 0.1425(7) 0.7208(6) 0.2825(5) 0.0267(16) Uani 1 1 d . . . . .
H29 H 0.105277 0.701249 0.216252 0.032 Uiso 1 1 calc R . . . .
Pt1 Pt 0.16697(3) 0.01492(2) 0.56389(2) 0.02609(12) Uani 1 1 d . . . . .
Cl1 Cl 0.13532(19) -0.11082(17) 0.64800(17) 0.0387(5) Uani 1 1 d . . . . .
N2 N 0.1884(5) 0.1216(5) 0.4959(5) 0.0252(14) Uani 1 1 d . . . . .
N1 N 0.0510(6) -0.0867(5) 0.4310(5) 0.0283(14) Uani 1 1 d . . . . .
N3 N 0.2876(6) 0.1500(6) 0.6739(5) 0.0283(14) Uani 1 1 d . . . . .
N4 N 0.3095(6) 0.4628(5) 0.3981(5) 0.0284(14) Uani 1 1 d . . . . .
H4 H 0.340778 0.479443 0.459755 0.034 Uiso 1 1 calc R . . . .
C6 C 0.1245(7) 0.0882(6) 0.4017(6) 0.0259(16) Uani 1 1 d . . . . .
C10 C 0.2664(6) 0.2281(6) 0.5455(5) 0.0228(15) Uani 1 1 d . . . . .
C16 C 0.2375(6) 0.3554(6) 0.3467(6) 0.0269(16) Uani 1 1 d . . . . .
C11 C 0.3220(7) 0.2436(6) 0.6490(6) 0.0263(16) Uani 1 1 d . . . . .
C19 C 0.2862(8) 0.5223(7) 0.2612(7) 0.039(2) Uani 1 1 d . . . . .
H19 H 0.301627 0.578368 0.232981 0.047 Uiso 1 1 calc R . . . .
C5 C 0.0461(7) -0.0311(6) 0.3652(6) 0.0279(17) Uani 1 1 d . . . . .
C7 C 0.1375(6) 0.1644(6) 0.3515(6) 0.0240(15) Uani 1 1 d . . . . .
H7 H 0.092719 0.142732 0.286911 0.029 Uiso 1 1 calc R . . . .
C3 C -0.0986(8) -0.2005(7) 0.2439(7) 0.038(2) Uani 1 1 d . . . . .
H3 H -0.148934 -0.239840 0.180799 0.045 Uiso 1 1 calc R . . . .
C17 C 0.1894(8) 0.3325(7) 0.2490(6) 0.040(2) Uani 1 1 d . . . . .
H17 H 0.139612 0.260300 0.210994 0.048 Uiso 1 1 calc R . . . .
C9 C 0.2851(7) 0.3066(6) 0.4985(6) 0.0289(17) Uani 1 1 d . . . . .
H9 H 0.340202 0.379601 0.531088 0.035 Uiso 1 1 calc R . . . .
C1 C -0.0170(7) -0.1949(6) 0.4057(7) 0.036(2) Uani 1 1 d . . . . .
H1 H -0.013945 -0.231505 0.451516 0.043 Uiso 1 1 calc R . . . .
C15 C 0.3351(8) 0.1567(8) 0.7667(7) 0.039(2) Uani 1 1 d . . . . .
H15 H 0.311357 0.093119 0.784971 0.047 Uiso 1 1 calc R . . . .
C13 C 0.4535(8) 0.3516(8) 0.8092(6) 0.040(2) Uani 1 1 d . . . . .
H13 H 0.509319 0.418679 0.854532 0.048 Uiso 1 1 calc R . . . .
C14 C 0.4172(8) 0.2545(8) 0.8341(7) 0.044(2) Uani 1 1 d . . . . .
H14 H 0.449106 0.256597 0.897028 0.053 Uiso 1 1 calc R . . . .
C18 C 0.2135(9) 0.4141(8) 0.2063(7) 0.048(2) Uani 1 1 d . . . . .
H18 H 0.180574 0.396659 0.139548 0.057 Uiso 1 1 calc R . . . .
C2 C -0.0917(8) -0.2530(7) 0.3121(7) 0.039(2) Uani 1 1 d . . . . .
H2 H -0.137785 -0.328545 0.295209 0.047 Uiso 1 1 calc R . . . .
C20 C 0.3340(8) 0.5434(7) 0.3578(7) 0.0364(19) Uani 1 1 d . . . . .
H20 H 0.384637 0.615220 0.396548 0.044 Uiso 1 1 calc R . . . .
C12 C 0.4029(7) 0.3442(7) 0.7138(6) 0.0341(18) Uani 1 1 d . . . . .
H12 H 0.423950 0.406787 0.694417 0.041 Uiso 1 1 calc R . . . .
C8 C 0.2196(6) 0.2743(6) 0.4007(5) 0.0241(15) Uani 1 1 d . . . . .
C4 C -0.0284(7) -0.0863(6) 0.2707(6) 0.0301(17) Uani 1 1 d . . . . .
H4A H -0.031861 -0.048624 0.225868 0.036 Uiso 1 1 calc R . . . .
Cl6 Cl -0.0523(2) 0.6578(2) 0.04910(16) 0.0524(6) Uani 1 1 d . . . . .
Cl5 Cl 0.2980(2) 0.73202(19) 0.12956(16) 0.0452(5) Uani 1 1 d . . . . .
Cl3 Cl 0.47797(18) 0.59534(16) 0.60263(15) 0.0381(5) Uani 1 1 d . . . . .
Cl7 Cl 0.0516(6) 0.9322(4) 0.8954(5) 0.0741(18) Uani 0.5 1 d . . P . .
O6 O 0.3401(6) 1.0143(5) 0.9538(5) 0.0444(17) Uani 1 1 d . . . . .
O3 O 0.2915(7) 0.5399(7) 0.0111(6) 0.067(2) Uani 1 1 d . . . . .
H3A H 0.297753 0.599504 0.039180 0.101 Uiso 1 1 d G . . . .
H3B H 0.221826 0.496255 -0.026164 0.101 Uiso 1 1 d G . . . .
O4 O 0.3054(7) 0.5572(8) 0.7192(5) 0.066(2) Uani 1 1 d . . . . .
H4B H 0.365359 0.582978 0.700353 0.099 Uiso 1 1 d G . . . .
H4C H 0.244049 0.526665 0.670378 0.099 Uiso 1 1 d G . . . .
O1 O 0.3786(7) 0.3388(8) 0.0753(8) 0.089(3) Uani 1 1 d . . . . .
O5 O 0.3800(9) 0.8482(11) 0.9796(7) 0.118(5) Uani 1 1 d . . . . .
O2 O 0.3798(14) 0.5443(14) -0.1172(8) 0.140(6) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 '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
N7 Pt2 Cl2 99.30(18) . . ?
N5 Pt2 Cl2 98.16(19) . . ?
N5 Pt2 N7 162.5(3) . . ?
N6 Pt2 Cl2 179.4(2) . . ?
N6 Pt2 N7 81.2(3) . . ?
N6 Pt2 N5 81.3(3) . . ?
C31 N7 Pt2 113.1(5) . . ?
C35 N7 Pt2 128.0(5) . . ?
C35 N7 C31 118.9(7) . . ?
C25 N5 Pt2 113.1(5) . . ?
C21 N5 Pt2 128.3(5) . . ?
C21 N5 C25 118.7(7) . . ?
C30 N6 Pt2 118.0(5) . . ?
C26 N6 Pt2 117.7(5) . . ?
C26 N6 C30 124.3(7) . . ?
C40 N8 C36 123.1(8) . . ?
N7 C31 C30 114.5(7) . . ?
C32 C31 N7 121.6(7) . . ?
C32 C31 C30 123.7(8) . . ?
N5 C25 C26 114.5(7) . . ?
N5 C25 C24 122.3(7) . . ?
C24 C25 C26 123.1(7) . . ?
N5 C21 C22 121.1(8) . . ?
N6 C30 C31 113.2(7) . . ?
N6 C30 C29 118.8(7) . . ?
C29 C30 C31 128.0(7) . . ?
N6 C26 C25 113.3(6) . . ?
N6 C26 C27 118.9(7) . . ?
C27 C26 C25 127.8(7) . . ?
C27 C28 C36 120.9(7) . . ?
C29 C28 C27 119.7(7) . . ?
C29 C28 C36 119.4(7) . . ?
C26 C27 C28 119.0(7) . . ?
C36 C37 C38 119.5(9) . . ?
C34 C33 C32 119.3(8) . . ?
N8 C40 C39 119.2(9) . . ?
C24 C23 C22 118.8(8) . . ?
C21 C22 C23 120.2(8) . . ?
C25 C24 C23 118.8(8) . . ?
C39 C38 C37 119.6(9) . . ?
C40 C39 C38 120.1(8) . . ?
N7 C35 C34 122.2(8) . . ?
C31 C32 C33 118.6(8) . . ?
C35 C34 C33 119.4(8) . . ?
N8 C36 C28 117.7(7) . . ?
N8 C36 C37 118.5(7) . . ?
C37 C36 C28 123.7(7) . . ?
C30 C29 C28 119.3(7) . . ?
N2 Pt1 Cl1 177.27(18) . . ?
N2 Pt1 N1 81.1(3) . . ?
N2 Pt1 N3 81.2(3) . . ?
N1 Pt1 Cl1 99.2(2) . . ?
N3 Pt1 Cl1 98.41(19) . . ?
N3 Pt1 N1 162.3(3) . . ?
C6 N2 Pt1 118.9(5) . . ?
C6 N2 C10 122.7(7) . . ?
C10 N2 Pt1 118.3(5) . . ?
C5 N1 Pt1 112.1(5) . . ?
C1 N1 Pt1 127.3(6) . . ?
C1 N1 C5 120.6(8) . . ?
C11 N3 Pt1 113.7(5) . . ?
C11 N3 C15 118.5(7) . . ?
C15 N3 Pt1 127.8(6) . . ?
C20 N4 C16 123.4(7) . . ?
N2 C6 C5 112.1(7) . . ?
N2 C6 C7 119.9(7) . . ?
C7 C6 C5 128.1(7) . . ?
N2 C10 C11 112.1(7) . . ?
N2 C10 C9 119.8(7) . . ?
C9 C10 C11 128.1(7) . . ?
N4 C16 C17 116.5(7) . . ?
N4 C16 C8 117.6(7) . . ?
C17 C16 C8 125.9(7) . . ?
N3 C11 C10 114.6(7) . . ?
N3 C11 C12 122.5(8) . . ?
C12 C11 C10 122.8(7) . . ?
C20 C19 C18 117.4(8) . . ?
N1 C5 C6 115.7(7) . . ?
N1 C5 C4 120.6(7) . . ?
C4 C5 C6 123.6(7) . . ?
C6 C7 C8 118.2(7) . . ?
C2 C3 C4 119.0(8) . . ?
C16 C17 C18 121.0(8) . . ?
C10 C9 C8 118.7(7) . . ?
N1 C1 C2 120.6(9) . . ?
N3 C15 C14 121.5(8) . . ?
C12 C13 C14 117.5(9) . . ?
C15 C14 C13 120.6(9) . . ?
C17 C18 C19 120.7(9) . . ?
C3 C2 C1 120.6(8) . . ?
N4 C20 C19 121.0(8) . . ?
C11 C12 C13 119.4(8) . . ?
C7 C8 C16 118.7(7) . . ?
C7 C8 C9 120.6(7) . . ?
C9 C8 C16 120.7(7) . . ?
C5 C4 C3 118.5(8) . . ?
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
Pt2 Cl2 2.2986(18) . ?
Pt2 N7 2.024(6) . ?
Pt2 N5 2.014(6) . ?
Pt2 N6 1.935(6) . ?
N7 C31 1.381(11) . ?
N7 C35 1.357(10) . ?
N5 C25 1.365(10) . ?
N5 C21 1.348(10) . ?
N6 C30 1.355(10) . ?
N6 C26 1.334(10) . ?
N8 C40 1.355(11) . ?
N8 C36 1.358(10) . ?
C31 C30 1.471(11) . ?
C31 C32 1.361(12) . ?
C25 C26 1.480(11) . ?
C25 C24 1.375(11) . ?
C21 C22 1.380(12) . ?
C30 C29 1.377(11) . ?
C26 C27 1.389(11) . ?
C28 C27 1.407(11) . ?
C28 C36 1.482(11) . ?
C28 C29 1.399(11) . ?
C37 C38 1.398(13) . ?
C37 C36 1.377(12) . ?
C33 C32 1.417(12) . ?
C33 C34 1.389(13) . ?
C40 C39 1.359(14) . ?
C23 C22 1.384(12) . ?
C23 C24 1.383(12) . ?
C38 C39 1.384(15) . ?
C35 C34 1.359(13) . ?
Pt1 Cl1 2.2952(19) . ?
Pt1 N2 1.919(6) . ?
Pt1 N1 2.035(7) . ?
Pt1 N3 2.015(7) . ?
N2 C6 1.348(11) . ?
N2 C10 1.358(10) . ?
N1 C5 1.368(11) . ?
N1 C1 1.334(10) . ?
N3 C11 1.356(10) . ?
N3 C15 1.356(12) . ?
N4 C16 1.362(10) . ?
N4 C20 1.332(11) . ?
C6 C5 1.473(11) . ?
C6 C7 1.393(11) . ?
C10 C11 1.486(11) . ?
C10 C9 1.378(11) . ?
C16 C17 1.367(12) . ?
C16 C8 1.480(11) . ?
C11 C12 1.371(12) . ?
C19 C18 1.384(13) . ?
C19 C20 1.356(13) . ?
C5 C4 1.385(12) . ?
C7 C8 1.400(11) . ?
C3 C2 1.370(14) . ?
C3 C4 1.406(11) . ?
C17 C18 1.367(13) . ?
C9 C8 1.401(11) . ?
C1 C2 1.379(14) . ?
C15 C14 1.366(14) . ?
C13 C14 1.399(13) . ?
C13 C12 1.396(12) . ?
