#------------------------------------------------------------------------------
#$Date: 2026-03-05 13:27:03 +0100 (Thu 05 de Mar de 2026) $
#$Revision: 304885 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/67/1576706.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_1576706
loop_
_publ_author_name
'Romano-deGea, Jan'
'Sinenko, Irina L.'
'Pânzar, Peter M F'
'Neves Vieira, Adriana'
'Frederiksen, Lindsey E. K.'
'Glinkina, Kseniya'
'Fadaei-Tirani, Farzaneh'
'Scopelliti, Rosario'
'Kuttler, Fabien'
'Lau, Kelvin'
'Dyson, Paul J.'
_publ_section_title
;
 Unconventional chalcogen-containing azolylidene metal complexes as
 potential anticancer therapeutics.
;
_journal_issue                   8
_journal_name_full               'Chemical science'
_journal_page_first              4296
_journal_page_last               4306
_journal_paper_doi               10.1039/d5sc05555e
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C9 H10 I2 N2 O Pt'
_chemical_formula_sum            'C9 H10 I2 N2 O Pt'
_chemical_formula_weight         611.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-10-31
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-10-31 deposited with the CCDC.	2025-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.089(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.8706(3)
_cell_length_b                   15.3280(7)
_cell_length_c                   19.8300(10)
_cell_measurement_reflns_used    6292
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      74.3220
_cell_measurement_theta_min      4.4400
_cell_volume                     2696.3(2)
_computing_cell_refinement       'CrysAlisPro 1.171.43.141a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.137a 64-bit (release 10-09-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.141a (Rigaku OD, 2024)'
_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, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     33.00  68.00   0.50    2.50    --   66.00 -95.00 120.00   70
  2  ω     32.00  67.00   0.50    2.50    --   66.00 -95.00  30.00   70
  3  ω    -72.00 -29.00   0.50    2.50    --  -66.95   0.00-150.00   86
  4  ω   -107.00 -78.00   0.50    2.50    --  -66.95 -15.00-120.00   58
  5  ω    -62.00 -37.00   0.50    2.50    --  -66.95 -15.00-120.00   50
  6  ω     32.00  99.00   0.50    2.50    --   69.35   0.00  60.00  134
  7  ω     34.00  60.00   0.50    2.50    --   69.35 -95.00-180.00   52
  8  ω     33.00  78.00   0.50    2.50    --   69.35 -95.00 -90.00   90
  9  ω     35.00  69.00   0.50    2.50    --   69.35 -95.00   0.00   68
 10  ω     32.00  57.00   0.50    2.50    --   69.35 -95.00 -60.00   50
 11  ω     61.00  95.00   0.50    2.50    --   69.35-125.00 -90.00   68
 12  ω    -72.00 -37.00   0.50    2.50    --  -69.35   0.00 -60.00   70
 13  ω    -64.00 -38.00   0.50    2.50    --  -69.35 125.00  30.00   52
 14  ω    -65.00 -40.00   0.50    2.50    --  -69.35   0.00 150.00   50
 15  ω   -115.00 -42.00   0.50    2.50    --  -74.75 145.00 117.50  146
 16  ω     74.00 105.00   0.50    2.50    --   78.13-125.00-180.00   62
 17  ω     37.00  65.00   0.50    2.50    --   78.13-125.00-180.00   56
 18  ω     47.00 114.00   0.50    2.50    --   78.13  15.00 -90.00  134
 19  ω     37.00  63.00   0.50    2.50    --   78.13-125.00   0.00   52
 20  ω     77.00 104.00   0.50    2.50    --   78.13-125.00 -30.00   54
 21  ω     61.00  86.00   0.50    2.50    --   78.13 -95.00 120.00   50
 22  ω     41.00  81.00   0.50    2.50    --   78.13   0.00-180.00   80
 23  ω     50.00 111.00   0.50    2.50    --   78.13  15.00 120.00  122
 24  ω     79.00 105.00   0.50    2.50    --   78.13-125.00 -60.00   52
 25  ω     47.00  74.00   0.50    2.50    --   78.13 -95.00 -30.00   54
 26  ω     80.00 105.00   0.50    2.50    --   78.13-125.00-120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0363299000
_diffrn_orient_matrix_UB_12      -0.0971434000
_diffrn_orient_matrix_UB_13      -0.0116726000
_diffrn_orient_matrix_UB_21      -0.1004646000
_diffrn_orient_matrix_UB_22      0.0246521000
_diffrn_orient_matrix_UB_23      -0.0604883000
_diffrn_orient_matrix_UB_31      0.1369551000
_diffrn_orient_matrix_UB_32      -0.0076427000
_diffrn_orient_matrix_UB_33      -0.0473077000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21502
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.951
_diffrn_reflns_theta_min         3.645
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    55.266
_exptl_absorpt_correction_T_max  0.224
_exptl_absorpt_correction_T_min  0.063
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.141a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on Gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics
as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.011
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         7.408
_refine_diff_density_min         -2.558
_refine_diff_density_rms         0.506
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         5212
_refine_ls_number_restraints     283
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1336
_refine_ls_R_factor_gt           0.0985
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2619
_refine_ls_wR_factor_ref         0.2986
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3379
_reflns_number_total             5212
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc05555e2.cif
_cod_data_source_block           pp116
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Gaussian' was
changed to 'gaussian' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1576700--1576709.cif.
;
_cod_database_code               1576706
_shelx_shelxl_version_number     2019/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_oxdiff_formula         'C9 H10 I2 N2 O Pt'
_chemical_oxdiff_usercomment     'CRYSTALLISED FROM DCM, THF, PENTANE'
_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   0.169
_shelx_estimated_absorpt_t_min   0.096
_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. Restrained distances
 N3-C13
 1.47 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N4 \\sim C12 \\sim C10 \\sim C17 \\sim O2 \\sim C16 \\sim N3 \\sim C14 \\sim
C11 \\sim C18 \\sim C15 \\sim C13: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C18(H18), C17(H17),
 C16(H16), C15(H15), C14(H14), C11(H11), C12(H12)
5.b Fitted pentagon refined as free rotating group:
 C10(O2,C11,C12,N3)
5.c Fitted hexagon refined as free rotating group:
 N4(C18,C17,C16,C15,C14)
5.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C13(H13A,H13B,H13C)
;
_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 4.875
_oxdiff_exptl_absorpt_empirical_full_min 0.293
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.25373(9) 0.76089(6) 0.51070(6) 0.0602(4) Uani 1 1 d . . . . .
I1 I -0.03504(15) 0.78568(11) 0.52015(10) 0.0699(5) Uani 1 1 d . . . . .
I2 I 0.54266(15) 0.74044(12) 0.49839(10) 0.0755(5) Uani 1 1 d . . . . .
O1 O 0.3474(18) 0.8899(12) 0.6092(9) 0.073(4) Uani 1 1 d . . . . .
N1 N 0.281(2) 0.9582(13) 0.5188(11) 0.069(4) Uani 1 1 d . . . . .
N2 N 0.2155(19) 0.6390(13) 0.4784(11) 0.068(4) Uani 1 1 d . . . . .
C1 C 0.294(2) 0.8802(16) 0.5449(13) 0.063(4) Uani 1 1 d . . . . .
C2 C 0.378(3) 0.9759(18) 0.6166(15) 0.077(6) Uani 1 1 d . . . . .
H2 H 0.425472 0.999156 0.655533 0.093 Uiso 1 1 calc R U . . .
C3 C 0.335(3) 1.0249(18) 0.5648(14) 0.069(4) Uani 1 1 d . . . . .
H3 H 0.339701 1.086396 0.559353 0.083 Uiso 1 1 calc R U . . .
C4 C 0.230(3) 0.9763(15) 0.4523(13) 0.071(5) Uani 1 1 d . . . . .
H4A H 0.133463 0.946647 0.444403 0.106 Uiso 1 1 calc R U . . .
H4B H 0.304487 0.955455 0.419752 0.106 Uiso 1 1 calc R U . . .
H4C H 0.216150 1.039385 0.446940 0.106 Uiso 1 1 calc R U . . .
C5 C 0.135(2) 0.6176(17) 0.4207(14) 0.072(5) Uani 1 1 d . . . . .
H5 H 0.098025 0.663594 0.393248 0.086 Uiso 1 1 calc R U . . .
C6 C 0.107(3) 0.5352(18) 0.4019(16) 0.079(5) Uani 1 1 d . . . . .
H6 H 0.049936 0.523515 0.362494 0.094 Uiso 1 1 calc R U . . .
C7 C 0.163(3) 0.4674(19) 0.4404(16) 0.076(5) Uani 1 1 d . . . . .
H7 H 0.145706 0.408885 0.426904 0.091 Uiso 1 1 calc R U . . .
C8 C 0.248(3) 0.4845(18) 0.5002(17) 0.082(6) Uani 1 1 d . . . . .
H8 H 0.285689 0.438309 0.527312 0.098 Uiso 1 1 calc R U . . .
C9 C 0.271(3) 0.5676(19) 0.5167(17) 0.086(6) Uani 1 1 d . . . . .
H9 H 0.327145 0.579805 0.556353 0.103 Uiso 1 1 calc R U . . .
Pt2 Pt 0.74054(10) 0.51185(8) 0.25595(6) 0.0656(4) Uani 1 1 d . . . . .
I3 I 0.48410(18) 0.50802(12) 0.31854(10) 0.0751(5) Uani 1 1 d . . . . .
I4 I 1.00219(19) 0.51581(15) 0.19751(11) 0.0887(7) Uani 1 1 d . . . . .
N4 N 0.7413(18) 0.6394(12) 0.2636(13) 0.116(6) Uani 1 1 d G U . . .
C18 C 0.794(2) 0.6826(16) 0.3206(10) 0.116(6) Uani 1 1 d G U . . .
H18 H 0.823704 0.650319 0.359222 0.139 Uiso 1 1 calc R U . . .
C17 C 0.802(2) 0.7732(17) 0.3211(11) 0.116(6) Uani 1 1 d G U . . .
H17 H 0.837681 0.802761 0.360083 0.140 Uiso 1 1 calc R U . . .
C16 C 0.7579(19) 0.8205(12) 0.2646(14) 0.118(6) Uani 1 1 d G U . . .
H16 H 0.763604 0.882364 0.264950 0.142 Uiso 1 1 calc R U . . .
C15 C 0.706(2) 0.7772(17) 0.2076(10) 0.119(6) Uani 1 1 d G U . . .
H15 H 0.675549 0.809525 0.168955 0.143 Uiso 1 1 calc R U . . .
C14 C 0.697(2) 0.6867(17) 0.2071(10) 0.118(6) Uani 1 1 d G U . . .
H14 H 0.661572 0.657082 0.168093 0.142 Uiso 1 1 calc R U . . .
C10 C 0.725(3) 0.3776(13) 0.2429(12) 0.132(6) Uani 1 1 d G U . . .
O2 O 0.633(2) 0.3492(16) 0.1884(10) 0.132(6) Uani 1 1 d G U . . .
C11 C 0.643(2) 0.2569(16) 0.1849(11) 0.133(6) Uani 1 1 d G U . . .
H11 H 0.592571 0.220650 0.153103 0.159 Uiso 1 1 calc R U . . .
C12 C 0.740(3) 0.2281(13) 0.2372(13) 0.133(6) Uani 1 1 d G U . . .
H12 H 0.767005 0.169340 0.246518 0.159 Uiso 1 1 calc R U . . .
N3 N 0.791(2) 0.3028(19) 0.2730(9) 0.133(6) Uani 1 1 d DG U . . .
C13 C 0.889(3) 0.316(3) 0.3283(15) 0.137(7) Uani 1 1 d D U . . .
H13A H 0.929803 0.375266 0.326720 0.206 Uiso 1 1 calc R U . . .
H13B H 0.972232 0.273792 0.326068 0.206 Uiso 1 1 calc R U . . .
H13C H 0.833431 0.307567 0.370426 0.206 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 0.0181 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'
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'
I I -0.3257 6.8362 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0282
0 0 1 0.0403
0 -1 0 0.0245
0 1 0 0.0320
1 -1 0 0.0346
-1 1 0 0.0319
1 1 2 0.0418
-1 -1 -2 0.0208
1 0 -1 0.0352
-1 0 1 0.0256
0 -1 -2 0.0271
0 1 2 0.0381
1 1 1 0.0371
-1 -1 -1 0.0161
0 1 -1 0.0375
0 -1 1 0.0333
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
I2 Pt1 I1 178.07(7) . . ?
N2 Pt1 I1 89.6(5) . . ?
N2 Pt1 I2 91.4(5) . . ?
C1 Pt1 I1 90.9(6) . . ?
C1 Pt1 I2 88.2(6) . . ?
C1 Pt1 N2 178.5(9) . . ?
C2 O1 C1 106(2) . . ?
C1 N1 C3 111(2) . . ?
C1 N1 C4 125(2) . . ?
C4 N1 C3 123(2) . . ?
C5 N2 Pt1 124.8(18) . . ?
C5 N2 C9 116(2) . . ?
C9 N2 Pt1 119.3(19) . . ?
O1 C1 Pt1 118.8(17) . . ?
N1 C1 Pt1 134(2) . . ?
N1 C1 O1 107(2) . . ?
O1 C2 H2 122.8 . . ?
C3 C2 O1 114(3) . . ?
C3 C2 H2 122.8 . . ?
N1 C3 H3 129.8 . . ?
C2 C3 N1 100(2) . . ?
C2 C3 H3 129.8 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5 118.4 . . ?
C6 C5 N2 123(3) . . ?
C6 C5 H5 118.4 . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C7 119(3) . . ?
C7 C6 H6 120.4 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 121(3) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 121.3 . . ?
C9 C8 C7 117(3) . . ?
C9 C8 H8 121.3 . . ?
N2 C9 H9 118.2 . . ?
C8 C9 N2 124(3) . . ?
C8 C9 H9 118.2 . . ?
I3 Pt2 I4 177.92(7) . . ?
N4 Pt2 I3 89.3(4) . . ?
N4 Pt2 I4 90.5(4) . . ?
N4 Pt2 C10 175.5(10) . . ?
C10 Pt2 I3 88.8(5) . . ?
C10 Pt2 I4 91.5(5) . . ?
C18 N4 Pt2 122.7(15) . . ?
C18 N4 C14 120.0 . . ?
C14 N4 Pt2 117.2(15) . . ?
N4 C18 H18 120.0 . . ?
N4 C18 C17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C14 C15 H15 120.0 . . ?
N4 C14 H14 120.0 . . ?
C15 C14 N4 120.0 . . ?
C15 C14 H14 120.0 . . ?
O2 C10 Pt2 115.8(16) . . ?
O2 C10 N3 108.0 . . ?
N3 C10 Pt2 136.1(16) . . ?
C10 O2 C11 108.0 . . ?
O2 C11 H11 126.0 . . ?
C12 C11 O2 108.0 . . ?
C12 C11 H11 126.0 . . ?
C11 C12 H12 126.0 . . ?
N3 C12 C11 108.0 . . ?
N3 C12 H12 126.0 . . ?
C12 N3 C10 108.0 . . ?
C13 N3 C10 118(3) . . ?
C13 N3 C12 134(3) . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 I1 2.5967(14) . ?
Pt1 I2 2.5939(15) . ?
Pt1 N2 2.00(2) . ?
Pt1 C1 1.98(2) . ?
O1 C1 1.37(3) . ?
O1 C2 1.35(3) . ?
N1 C1 1.31(3) . ?
N1 C3 1.45(3) . ?
N1 C4 1.42(3) . ?
N2 C5 1.38(3) . ?
N2 C9 1.42(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.33(4) . ?
C3 H3 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C6 1.34(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.38(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.42(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.33(4) . ?
C9 H9 0.9500 . ?
Pt2 I3 2.5938(17) . ?
Pt2 I4 2.5966(18) . ?
Pt2 N4 1.960(18) . ?
Pt2 C10 2.079(18) . ?
N4 C18 1.3900 . ?
N4 C14 1.3900 . ?
C18 H18 0.9500 . ?
C18 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C16 1.3900 . ?
C16 H16 0.9500 . ?
C16 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C14 1.3900 . ?
C14 H14 0.9500 . ?
C10 O2 1.4200 . ?
C10 N3 1.4200 . ?
O2 C11 1.4200 . ?
C11 H11 0.9500 . ?
C11 C12 1.4200 . ?
C12 H12 0.9500 . ?
C12 N3 1.4200 . ?
N3 C13 1.411(19) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 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
Pt1 N2 C5 C6 -177.6(18) . . . . ?
Pt1 N2 C9 C8 178(2) . . . . ?
O1 C2 C3 N1 -4(3) . . . . ?
N2 C5 C6 C7 -1(4) . . . . ?
C1 O1 C2 C3 6(3) . . . . ?
C1 N1 C3 C2 0(3) . . . . ?
C2 O1 C1 Pt1 174.2(16) . . . . ?
C2 O1 C1 N1 -6(3) . . . . ?
C3 N1 C1 Pt1 -176.2(17) . . . . ?
C3 N1 C1 O1 3(3) . . . . ?
C4 N1 C1 Pt1 0(4) . . . . ?
C4 N1 C1 O1 179(2) . . . . ?
C4 N1 C3 C2 -176(2) . . . . ?
C5 N2 C9 C8 -1(4) . . . . ?
C5 C6 C7 C8 1(4) . . . . ?
C6 C7 C8 C9 -1(4) . . . . ?
C7 C8 C9 N2 0(4) . . . . ?
C9 N2 C5 C6 1(3) . . . . ?
Pt2 N4 C18 C17 175.2(10) . . . . ?
Pt2 N4 C14 C15 -175.4(10) . . . . ?
Pt2 C10 O2 C11 176.8(14) . . . . ?
Pt2 C10 N3 C12 -175.9(19) . . . . ?
Pt2 C10 N3 C13 3(2) . . . . ?
N4 C18 C17 C16 0.0 . . . . ?
C18 N4 C14 C15 0.0 . . . . ?
C18 C17 C16 C15 0.0 . . . . ?
C17 C16 C15 C14 0.0 . . . . ?
C16 C15 C14 N4 0.0 . . . . ?
C14 N4 C18 C17 0.0 . . . . ?
C10 O2 C11 C12 0.0 . . . . ?
O2 C10 N3 C12 0.0 . . . . ?
O2 C10 N3 C13 179(2) . . . . ?
O2 C11 C12 N3 0.0 . . . . ?
C11 C12 N3 C10 0.0 . . . . ?
C11 C12 N3 C13 -179(3) . . . . ?
N3 C10 O2 C11 0.0 . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 0.0000 -1.0000 0.0117 0.0605 0.0473
-0.0000 -0.0000 1.0000 -0.0117 -0.0605 -0.0473
-0.0000 -1.0000 -0.0000 0.0971 -0.0247 0.0076
0.0000 1.0000 0.0000 -0.0971 0.0247 -0.0076
1.0000 -0.9999 -0.0000 0.0608 -0.1251 0.1446
-1.0000 0.9999 0.0000 -0.0608 0.1251 -0.1446
1.0000 1.0001 2.0000 -0.1568 -0.1968 0.0347
-1.0000 -1.0001 -2.0000 0.1568 0.1968 -0.0347
1.0000 0.0001 -1.0000 -0.0247 -0.0400 0.1843
-1.0000 -0.0001 1.0000 0.0247 0.0400 -0.1843
0.0000 -1.0000 -2.0000 0.1205 0.0963 0.1023
-0.0000 1.0000 2.0000 -0.1205 -0.0963 -0.1023
1.0000 1.0001 1.0000 -0.1452 -0.1363 0.0820
-1.0000 -1.0001 -1.0000 0.1452 0.1363 -0.0820
0.0000 1.0000 -1.0000 -0.0855 0.0851 0.0397
-0.0000 -1.0000 1.0000 0.0855 -0.0851 -0.0397
