#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/80/7128000.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_7128000
loop_
_publ_author_name
'Lu, Zhen-Tao'
'Yang, Si-Han'
'Liu, Wenlong'
'Guo, Sheng-Ping'
_publ_section_title
;
 A series of oxysulfides
 RE₂M₂S₃O₄ (RE = Y, Tm; M =
 Zr, Hf) featuring a unique MS₃O₄ motif and
 {[M₂S₃O₄]⁸⁻}∞
  wrinkle layer.
;
_journal_issue                   28
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3500
_journal_page_last               3503
_journal_paper_doi               10.1039/d1cc00351h
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C24 H19 N9 O5 Pt'
_chemical_formula_sum            'C24 H19 N9 O5 Pt'
_chemical_formula_weight         708.57
_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             2018-04-20
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2021-01-05 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                92.7868(16)
_cell_angle_beta                 90.0429(14)
_cell_angle_gamma                106.8637(16)
_cell_formula_units_Z            2
_cell_length_a                   7.40510(12)
_cell_length_b                   8.24493(17)
_cell_length_c                   21.2074(4)
_cell_measurement_reflns_used    33661
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.6740
_cell_measurement_theta_min      2.7040
_cell_volume                     1237.51(4)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1417
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  52.00   1.00    3.00    --   11.41 -99.00  30.00   77
  2  ω    -13.00  86.00   1.00    3.00    --   11.41  38.00 -60.00   99
  3  ω    -17.00  85.00   1.00    3.00    --   11.41  57.00-180.00  102
  4  ω    -21.00  88.00   1.00    3.00    --   11.41  77.00  30.00  109
  5  ω    -25.00  52.00   1.00    3.00    --   11.41 -99.00 120.00   77
  6  ω    -45.00  64.00   1.00    3.00    --  -12.35  77.00 150.00  109
  7  ω    -41.00  61.00   1.00    3.00    --  -12.35  57.00 -90.00  102
  8  ω    -88.00 -37.00   1.00    3.00    --  -12.35 154.00 -85.13   51
  9  ω    -63.00  36.00   1.00    3.00    --   11.41 -38.00  30.00   99
 10  ω    -71.00 -22.00   1.00    3.00    --  -12.35 129.00  68.19   49
 11  ω    -83.00 -32.00   1.00    3.00    --  -12.35 147.00   0.35   51
 12  ω    -81.00 -31.00   1.00    3.00    --  -12.35 145.00-127.49   50
 13  ω    -84.00 -33.00   1.00    3.00    --  -12.35 149.00  92.45   51
 14  ω    -67.00 -16.00   1.00    3.00    --  -12.35 122.00 162.00   51
 15  ω    -77.00  -8.00   1.00    3.00    --   11.41   0.00-120.00   69
 16  ω    -77.00 100.00   1.00    3.00    --   11.41   0.00-180.00  177
 17  ω    -77.00 100.00   1.00    3.00    --   11.41   0.00-150.00  177
 18  ω    -25.00  29.00   1.00    3.00    --  -12.35 -99.00-120.00   54
 19  ω    -67.00 -16.00   1.00    3.00    --  -12.35 122.00-152.38   51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0223181000
_diffrn_orient_matrix_UB_12      -0.0789945000
_diffrn_orient_matrix_UB_13      -0.0174938000
_diffrn_orient_matrix_UB_21      -0.0231218000
_diffrn_orient_matrix_UB_22      -0.0431235000
_diffrn_orient_matrix_UB_23      0.0283611000
_diffrn_orient_matrix_UB_31      -0.0948026000
_diffrn_orient_matrix_UB_32      0.0015067000
_diffrn_orient_matrix_UB_33      -0.0033485000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            59521
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.027
_diffrn_reflns_theta_min         2.585
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.725
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47587
_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            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.203
_refine_diff_density_min         -1.130
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         6820
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0223
_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)+(0.0172P)²+0.8966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0424
_refine_ls_wR_factor_ref         0.0439
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6317
_reflns_number_total             6820
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc00351h2.cif
_cod_data_source_block           hs33
_cod_depositor_comments
'Adding full bibliography for 7127998--7128000.cif.'
_cod_database_code               7128000
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C20 H20 N2 O2 Pt'
_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.
;
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.01
_olex2_refinement_description
;
The naphthalimide ring was modeled as disordered over two positions related by a small twist about 
the N22-C21 bond. The occupancy was linked to a free variable which refined to 48:52. 
Some SIMU restraints were used to give some of the disordered atoms similar thermal parameters 
to neighbouring atoms. The hydrogen on the OH was located in a difference map but placed at a 
calculated position for the refinement. 

1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Uiso/Uaniso restraints and constraints
C21 \\sim N22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim
C29 \\sim C30: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C20 \\sim C21A \\sim N22A \\sim C34A \\sim C32A \\sim C31A: within 1.7A with
sigma of 0.004 and sigma for terminal atoms of 0.008
3. Others
 Sof(C23A)=Sof(O23A)=Sof(C24A)=Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=
 Sof(C27A)=Sof(H27A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=
 Sof(H31A)=Sof(C32A)=Sof(C34A)=Sof(O34A)=Sof(N22A)=Sof(C21A)=Sof(H21C)=
 Sof(H21D)=1-FVAR(1)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(N22)=Sof(C23)=Sof(O23)=Sof(C24)=Sof(C25)=
 Sof(H25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27)=Sof(C29)=Sof(H29)=Sof(C30)=
 Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(C34)=Sof(O34)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C21A(H21C,H21D)
4.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C25(H25), C25A(H25A), C26(H26), C26A(H26A), C27(H27),
 C27A(H27A), C29(H29), C29A(H29A), C30(H30), C30A(H30A), C31(H31), C31A(H31A)
4.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.918
_oxdiff_exptl_absorpt_empirical_full_min 0.709
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
N1 N 0.7383(3) 0.1528(3) 0.11582(10) 0.0211(4) Uani 1 1 d . . . . .
Pt1 Pt 0.60873(2) 0.33581(2) 0.14100(2) 0.01451(3) Uani 1 1 d . . . . .
N2 N 0.6412(3) 0.0251(3) 0.08837(10) 0.0191(4) Uani 1 1 d . . . . .
N3 N 0.5607(3) -0.0995(3) 0.06206(12) 0.0316(5) Uani 1 1 d . . . . .
O1 O 0.4452(2) 0.2913(2) 0.06433(8) 0.0233(4) Uani 1 1 d . . . . .
H1 H 0.487196 0.234717 0.037127 0.035 Uiso 1 1 calc GR . . . .
N4 N 0.4799(3) 0.5193(3) 0.16209(10) 0.0208(4) Uani 1 1 d . . . . .
N5 N 0.5731(3) 0.6445(3) 0.19276(11) 0.0251(5) Uani 1 1 d . . . . .
N6 N 0.6492(4) 0.7673(3) 0.22104(15) 0.0457(7) Uani 1 1 d . . . . .
N7 N 0.3985(3) 0.1653(3) 0.18529(10) 0.0182(4) Uani 1 1 d . . . . .
C8 C 0.2186(3) 0.1668(3) 0.17643(13) 0.0239(5) Uani 1 1 d . . . . .
H8 H 0.191740 0.241204 0.147398 0.029 Uiso 1 1 calc R . . . .
C9 C 0.0732(4) 0.0619(4) 0.20888(15) 0.0322(7) Uani 1 1 d . . . . .
H9 H -0.052783 0.065290 0.202798 0.039 Uiso 1 1 calc R . . . .
C10 C 0.1122(4) -0.0488(4) 0.25054(15) 0.0363(7) Uani 1 1 d . . . . .
H10 H 0.013847 -0.121710 0.273409 0.044 Uiso 1 1 calc R . . . .
C11 C 0.2964(4) -0.0508(4) 0.25809(15) 0.0339(7) Uani 1 1 d . . . . .
H11 H 0.326048 -0.126702 0.285865 0.041 Uiso 1 1 calc R . . . .
C12 C 0.4375(4) 0.0579(3) 0.22516(13) 0.0241(5) Uani 1 1 d . . . . .
H12 H 0.564426 0.056852 0.230774 0.029 Uiso 1 1 calc R . . . .
N13 N 0.8167(3) 0.5088(3) 0.09662(9) 0.0168(4) Uani 1 1 d . . . . .
C14 C 0.7714(4) 0.6041(3) 0.05313(12) 0.0216(5) Uani 1 1 d . . . . .
H14 H 0.642601 0.586873 0.042107 0.026 Uiso 1 1 calc R . . . .
C15 C 0.9099(4) 0.7272(4) 0.02414(13) 0.0266(6) Uani 1 1 d . . . . .
H15 H 0.876702 0.794066 -0.006596 0.032 Uiso 1 1 calc R . . . .
C16 C 1.0975(4) 0.7518(4) 0.04049(13) 0.0282(6) Uani 1 1 d . . . . .
H16 H 1.194189 0.837290 0.021773 0.034 Uiso 1 1 calc R . . . .
C17 C 1.1422(4) 0.6502(4) 0.08438(13) 0.0279(6) Uani 1 1 d . . . . .
H17 H 1.270182 0.663551 0.095466 0.033 Uiso 1 1 calc R . . . .
C18 C 0.9991(3) 0.5294(3) 0.11186(12) 0.0226(5) Uani 1 1 d . . . . .
H18 H 1.029473 0.459590 0.142038 0.027 Uiso 1 1 calc R . . . .
O19 O 0.7877(2) 0.3829(2) 0.21688(8) 0.0185(3) Uani 1 1 d . . . . .
C20 C 0.7355(3) 0.4080(3) 0.27463(11) 0.0193(5) Uani 1 1 d . U . . .
O20 O 0.5804(2) 0.4113(2) 0.29110(8) 0.0255(4) Uani 1 1 d . . . . .
C21 C 0.8898(15) 0.4061(11) 0.3205(6) 0.0208(17) Uani 0.484(7) 1 d . U P A 1
H21A H 0.914315 0.294202 0.316799 0.025 Uiso 0.484(7) 1 calc R . P A 1
H21B H 1.007338 0.493681 0.309947 0.025 Uiso 0.484(7) 1 calc R . P A 1
N22 N 0.8374(19) 0.4392(13) 0.3861(8) 0.0192(16) Uani 0.484(7) 1 d . U P A 1
C23 C 0.7370(11) 0.2966(13) 0.4174(5) 0.0193(14) Uani 0.484(7) 1 d . U P A 1
C23A C 0.7999(10) 0.3267(11) 0.4187(4) 0.0202(16) Uani 0.516(7) 1 d . . P A 2
O23 O 0.6939(9) 0.1590(7) 0.3910(3) 0.0313(13) Uani 0.484(7) 1 d . . P A 1
O23A O 0.7930(10) 0.1885(7) 0.3933(3) 0.0369(13) Uani 0.516(7) 1 d . . P A 2
C24 C 0.6899(11) 0.3311(14) 0.4840(5) 0.0195(14) Uani 0.484(7) 1 d . U P A 1
C24A C 0.7523(9) 0.3492(12) 0.4854(4) 0.0188(15) Uani 0.516(7) 1 d . . P A 2
C25 C 0.5930(10) 0.1964(7) 0.5184(3) 0.0219(12) Uani 0.484(7) 1 d . U P A 1
H25 H 0.560351 0.084610 0.499494 0.026 Uiso 0.484(7) 1 calc R . P A 1
C25A C 0.7120(10) 0.2145(7) 0.5233(3) 0.0262(14) Uani 0.516(7) 1 d . . P A 2
H25A H 0.723600 0.108344 0.507406 0.031 Uiso 0.516(7) 1 calc R . P A 2
C26 C 0.5413(10) 0.2223(7) 0.5815(3) 0.0230(12) Uani 0.484(7) 1 d . U P A 1
H26 H 0.472418 0.128570 0.604427 0.028 Uiso 0.484(7) 1 calc R . P A 1
C26A C 0.6533(10) 0.2313(7) 0.5859(3) 0.0281(14) Uani 0.516(7) 1 d . . P A 2
H26A H 0.618634 0.135294 0.611170 0.034 Uiso 0.516(7) 1 calc R . P A 2
C27 C 0.5900(12) 0.3801(16) 0.6090(6) 0.0194(14) Uani 0.484(7) 1 d . U P A 1
H27 H 0.556904 0.396054 0.651682 0.023 Uiso 0.484(7) 1 calc R . P A 1
C27A C 0.6462(10) 0.3874(15) 0.6105(5) 0.0248(18) Uani 0.516(7) 1 d . . P A 2
H27A H 0.608487 0.398410 0.652962 0.030 Uiso 0.516(7) 1 calc R . P A 2
C28 C 0.6930(3) 0.5272(3) 0.57440(11) 0.0182(5) Uani 1 1 d . U . . .
C29 C 0.7451(14) 0.6964(18) 0.6029(7) 0.0212(15) Uani 0.484(7) 1 d . U P A 1
H29 H 0.713901 0.717076 0.645367 0.025 Uiso 0.484(7) 1 calc R . P A 1
C29A C 0.6931(11) 0.6890(16) 0.5968(5) 0.0251(19) Uani 0.516(7) 1 d . . P A 2
H29A H 0.664412 0.705072 0.639904 0.030 Uiso 0.516(7) 1 calc R . P A 2
C30 C 0.8400(10) 0.8259(7) 0.5675(3) 0.0216(12) Uani 0.484(7) 1 d . U P A 1
H30 H 0.877741 0.938134 0.585989 0.026 Uiso 0.484(7) 1 calc R . P A 1
C30A C 0.7328(10) 0.8268(7) 0.5594(3) 0.0272(14) Uani 0.516(7) 1 d . . P A 2
H30A H 0.729698 0.934445 0.576608 0.033 Uiso 0.516(7) 1 calc R . P A 2
C31 C 0.8840(10) 0.7981(6) 0.5041(3) 0.0209(13) Uani 0.484(7) 1 d . . P A 1
H31 H 0.946490 0.891441 0.479841 0.025 Uiso 0.484(7) 1 calc R . P A 1
C31A C 0.7782(9) 0.8072(7) 0.4950(3) 0.0240(12) Uani 0.516(7) 1 d . U P A 2
H31A H 0.800725 0.900643 0.468655 0.029 Uiso 0.516(7) 1 calc R . P A 2
C32 C 0.8362(12) 0.6345(13) 0.4770(5) 0.0169(17) Uani 0.484(7) 1 d . . P A 1
C32A C 0.7896(13) 0.6526(13) 0.4709(5) 0.0175(14) Uani 0.516(7) 1 d . U P A 2
C33 C 0.7433(3) 0.5034(3) 0.51066(11) 0.0164(5) Uani 1 1 d . . . . .
C34 C 0.8887(14) 0.6079(15) 0.4102(6) 0.021(2) Uani 0.484(7) 1 d . . P A 1
C34A C 0.8481(14) 0.6344(13) 0.4055(5) 0.0181(15) Uani 0.516(7) 1 d . U P A 2
O34 O 0.9696(9) 0.7246(7) 0.3778(3) 0.0313(13) Uani 0.484(7) 1 d . . P A 1
O34A O 0.8906(8) 0.7509(7) 0.3699(2) 0.0293(12) Uani 0.516(7) 1 d . . P A 2
N22A N 0.8603(17) 0.4740(12) 0.3849(7) 0.0179(15) Uani 0.516(7) 1 d . U P A 2
C21A C 0.9127(14) 0.4551(10) 0.3199(5) 0.0179(14) Uani 0.516(7) 1 d . U P A 2
H21C H 0.976698 0.365184 0.315843 0.021 Uiso 0.516(7) 1 calc R . P A 2
H21D H 1.002624 0.562629 0.307456 0.021 Uiso 0.516(7) 1 calc R . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N2 N1 Pt1 116.65(16) . . ?
O1 Pt1 N1 94.15(8) . . ?
O1 Pt1 N4 83.91(8) . . ?
O1 Pt1 N7 88.32(8) . . ?
O1 Pt1 N13 91.35(8) . . ?
O1 Pt1 O19 177.17(7) . . ?
N4 Pt1 N1 177.61(8) . . ?
N7 Pt1 N1 91.81(8) . . ?
N7 Pt1 N4 89.52(8) . . ?
N7 Pt1 N13 179.16(7) . . ?
N13 Pt1 N1 88.99(8) . . ?
N13 Pt1 N4 89.67(8) . . ?
O19 Pt1 N1 84.16(8) . . ?
O19 Pt1 N4 97.72(8) . . ?
O19 Pt1 N7 93.99(7) . . ?
O19 Pt1 N13 86.36(7) . . ?
N3 N2 N1 175.1(2) . . ?
Pt1 O1 H1 109.5 . . ?
N5 N4 Pt1 116.40(16) . . ?
N6 N5 N4 174.7(3) . . ?
C8 N7 Pt1 118.96(17) . . ?
C12 N7 Pt1 120.98(16) . . ?
C12 N7 C8 120.0(2) . . ?
N7 C8 H8 119.5 . . ?
N7 C8 C9 121.0(2) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.5(3) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.8(3) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.7(3) . . ?
C12 C11 H11 120.1 . . ?
N7 C12 C11 121.1(2) . . ?
N7 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C14 N13 Pt1 119.84(16) . . ?
C14 N13 C18 120.3(2) . . ?
C18 N13 Pt1 119.89(16) . . ?
N13 C14 H14 119.5 . . ?
N13 C14 C15 120.9(2) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.2(2) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.2(2) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.3(2) . . ?
C18 C17 H17 120.3 . . ?
N13 C18 C17 121.1(2) . . ?
N13 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 O19 Pt1 123.32(14) . . ?
O19 C20 C21 109.8(5) . . ?
O19 C20 C21A 109.4(5) . . ?
O20 C20 O19 126.7(2) . . ?
O20 C20 C21 122.9(5) . . ?
O20 C20 C21A 123.6(5) . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
N22 C21 C20 111.1(8) . . ?
N22 C21 H21A 109.4 . . ?
N22 C21 H21B 109.4 . . ?
C23 N22 C21 115.5(8) . . ?
C23 N22 C34 126.6(13) . . ?
C34 N22 C21 117.9(9) . . ?
N22 C23 C24 115.0(9) . . ?
O23 C23 N22 120.7(9) . . ?
O23 C23 C24 124.3(8) . . ?
O23A C23A C24A 123.1(8) . . ?
O23A C23A N22A 120.2(9) . . ?
N22A C23A C24A 116.6(8) . . ?
C25 C24 C23 118.5(8) . . ?
C25 C24 C33 121.6(8) . . ?
C33 C24 C23 119.8(8) . . ?
C25A C24A C23A 120.2(8) . . ?
C25A C24A C33 118.3(7) . . ?
C33 C24A C23A 121.5(7) . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.9(7) . . ?
C26 C25 H25 119.6 . . ?
C24A C25A H25A 119.6 . . ?
C24A C25A C26A 120.7(6) . . ?
C26A C25A H25A 119.6 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0(7) . . ?
C27 C26 H26 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C27A C26A C25A 120.0(6) . . ?
C27A C26A H26A 120.0 . . ?
C26 C27 H27 119.4 . . ?
C26 C27 C28 121.1(9) . . ?
C28 C27 H27 119.4 . . ?
C26A C27A H27A 119.6 . . ?
C28 C27A C26A 120.8(9) . . ?
C28 C27A H27A 119.6 . . ?
C27A C28 C29A 123.6(7) . . ?
C27A C28 C33 117.5(5) . . ?
C29 C28 C27 121.9(8) . . ?
C29A C28 C33 118.8(5) . . ?
C33 C28 C27 119.5(6) . . ?
C33 C28 C29 118.6(6) . . ?
C28 C29 H29 120.9 . . ?
C30 C29 C28 118.3(10) . . ?
C30 C29 H29 120.9 . . ?
C28 C29A H29A 118.5 . . ?
C30A C29A C28 123.1(9) . . ?
C30A C29A H29A 118.5 . . ?
C29 C30 H30 119.2 . . ?
C29 C30 C31 121.6(7) . . ?
C31 C30 H30 119.2 . . ?
C29A C30A H30A 120.1 . . ?
C29A C30A C31A 119.8(7) . . ?
C31A C30A H30A 120.1 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0(6) . . ?
C32 C31 H31 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C32A C31A C30A 119.9(6) . . ?
C32A C31A H31A 120.0 . . ?
C31 C32 C34 119.0(8) . . ?
C33 C32 C31 120.0(8) . . ?
C33 C32 C34 121.0(8) . . ?
C31A C32A C33 120.4(8) . . ?
C31A C32A C34A 120.1(7) . . ?
C34A C32A C33 119.5(7) . . ?
C24A C33 C28 122.5(4) . . ?
C24A C33 C32A 119.5(6) . . ?
C28 C33 C24 116.9(5) . . ?
C28 C33 C32A 117.9(5) . . ?
C32 C33 C24 121.6(6) . . ?
C32 C33 C28 121.5(5) . . ?
N22 C34 C32 115.9(10) . . ?
O34 C34 N22 121.3(12) . . ?
O34 C34 C32 122.8(9) . . ?
O34A C34A C32A 123.8(8) . . ?
O34A C34A N22A 119.6(10) . . ?
N22A C34A C32A 116.6(9) . . ?
C23A N22A C34A 125.3(11) . . ?
C23A N22A C21A 117.5(8) . . ?
C34A N22A C21A 116.5(9) . . ?
C20 C21A H21C 109.4 . . ?
C20 C21A H21D 109.4 . . ?
N22A C21A C20 111.4(7) . . ?
N22A C21A H21C 109.4 . . ?
N22A C21A H21D 109.4 . . ?
H21C C21A H21D 108.0 . . ?
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
N1 Pt1 2.060(2) . ?
N1 N2 1.210(3) . ?
Pt1 O1 1.9814(16) . ?
Pt1 N4 2.042(2) . ?
Pt1 N7 2.035(2) . ?
Pt1 N13 2.0372(19) . ?
Pt1 O19 2.0333(16) . ?
N2 N3 1.145(3) . ?
O1 H1 0.8400 . ?
N4 N5 1.219(3) . ?
N5 N6 1.145(3) . ?
N7 C8 1.349(3) . ?
N7 C12 1.342(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.378(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.378(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(4) . ?
C12 H12 0.9500 . ?
N13 C14 1.343(3) . ?
N13 C18 1.349(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.378(4) . ?
C18 H18 0.9500 . ?
O19 C20 1.309(3) . ?
C20 O20 1.209(3) . ?
C20 C21 1.504(12) . ?
C20 C21A 1.569(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 N22 1.479(15) . ?
N22 C23 1.394(13) . ?
N22 C34 1.402(14) . ?
C23 O23 1.196(12) . ?
C23 C24 1.489(14) . ?
C23A O23A 1.224(11) . ?
C23A C24A 1.472(12) . ?
C23A N22A 1.399(11) . ?
C24 C25 1.378(12) . ?
C24 C33 1.446(11) . ?
C24A C25A 1.366(10) . ?
C24A C33 1.376(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.416(8) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.410(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.348(14) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.380(13) . ?
C27 H27 0.9500 . ?
C27 C28 1.465(12) . ?
C27A H27A 0.9500 . ?
C27A C28 1.375(12) . ?
C28 C29 1.437(14) . ?
C28 C29A 1.394(14) . ?
C28 C33 1.422(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.356(15) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.379(14) . ?
C30 H30 0.9500 . ?
C30 C31 1.408(8) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.418(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.386(11) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.376(11) . ?
C32 C33 1.340(11) . ?
C32 C34 1.491(14) . ?
C32A C33 1.482(10) . ?
C32A C34A 1.467(14) . ?
C34 O34 1.220(13) . ?
C34A O34A 1.220(12) . ?
C34A N22A 1.401(14) . ?
N22A C21A 1.446(14) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 N3 0.84 2.31 3.039(3) 145.4 2_655 yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168352592
