#------------------------------------------------------------------------------
#$Date: 2026-03-05 13:27:03 +0100 (Thu 05 de Mar de 2026) $
#$Revision: 304885 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/67/1576701.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_1576701
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         'C22 H21 I2 N3 Pt'
_chemical_formula_sum            'C22 H21 I2 N3 Pt'
_chemical_formula_weight         776.31
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-10-22
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_audit_update_record
;
2023-06-16 deposited with the CCDC.	2025-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                93.480(4)
_cell_angle_beta                 98.668(4)
_cell_angle_gamma                104.169(4)
_cell_formula_units_Z            2
_cell_length_a                   8.3972(4)
_cell_length_b                   11.7055(5)
_cell_length_c                   12.1100(6)
_cell_measurement_reflns_used    13656
_cell_measurement_temperature    139.99(10)
_cell_measurement_theta_max      40.5410
_cell_measurement_theta_min      2.3670
_cell_volume                     1135.01(10)
_computing_cell_refinement       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      139.99(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 1.000
_diffrn_measured_fraction_theta_max 0.781
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  36.00   0.50    4.00    --   -0.80  77.00 -80.37   72
  2  ω     10.00  45.00   0.50    4.00    --   -0.80  41.00-155.51   70
  3  ω     -7.00  36.00   0.50    4.00    --  -12.00  30.00-178.60   86
  4  ω    -11.00  33.00   0.50    4.00    --  -12.00  30.00 -41.11   88
  5  ω      9.00  37.00   0.50    4.00    --   -0.80  44.00  91.56   56
  6  ω    -10.00  37.00   0.50    4.00    --  -12.00  30.00  71.60   94
  7  ω      6.00  31.00   0.50    4.00    --   -0.80  65.00 134.33   50
  8  ω     -2.00  27.00   0.50    4.00    --   -0.80  81.00 171.08   58
  9  ω     -6.00  37.00   0.50    4.00    --   -0.80  92.00  35.09   86
 10  ω    -46.00 -21.00   0.50    4.00    --  -12.00 131.00   6.06   50
 11  ω     -9.00  30.00   0.50    4.00    --   -0.80  95.00 -56.37   78
 12  ω    -16.00  10.00   0.50    4.00    --   -0.80 101.00-122.75   52
;
_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      -0.0162874000
_diffrn_orient_matrix_UB_12      -0.0287297000
_diffrn_orient_matrix_UB_13      0.0485440000
_diffrn_orient_matrix_UB_21      -0.0436202000
_diffrn_orient_matrix_UB_22      -0.0529187000
_diffrn_orient_matrix_UB_23      -0.0344113000
_diffrn_orient_matrix_UB_31      0.0751701000
_diffrn_orient_matrix_UB_32      -0.0179162000
_diffrn_orient_matrix_UB_33      0.0025347000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.781
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30293
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.781
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.802
_diffrn_reflns_theta_min         2.356
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    8.914
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.387
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.118a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_diffrn    2.272
_exptl_crystal_description       plate
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.120
_refine_diff_density_min         -1.433
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         11552
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0224P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0651
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7713
_reflns_number_total             11552
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc05555e2.cif
_cod_data_source_block           pp8
_cod_depositor_comments
'Adding full bibliography for 1576700--1576709.cif.'
_cod_database_code               1576701
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C22 H21 N3 I2 Pt1'
_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   0.842
_shelx_estimated_absorpt_t_min   0.243
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22)
;
_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 1.337
_oxdiff_exptl_absorpt_empirical_full_min 0.782
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
Pt1 Pt 0.84859(2) 0.71393(2) 0.28801(2) 0.01782(3) Uani 1 1 d . . . . .
I1 I 0.64080(2) 0.62739(2) 0.10392(2) 0.02449(4) Uani 1 1 d . . . . .
I2 I 1.06075(3) 0.80462(2) 0.46966(2) 0.02951(5) Uani 1 1 d . . . . .
N1 N 0.9910(3) 0.5973(2) 0.2551(2) 0.0215(5) Uani 1 1 d . . . . .
N2 N 0.7410(3) 0.9385(2) 0.2879(2) 0.0198(4) Uani 1 1 d . . . . .
N3 N 0.5751(3) 0.8069(2) 0.3616(2) 0.0211(5) Uani 1 1 d . . . . .
C1 C 1.0597(4) 0.6022(3) 0.1619(3) 0.0276(6) Uani 1 1 d . . . . .
H1 H 1.039866 0.658436 0.111660 0.033 Uiso 1 1 calc R U . . .
C2 C 1.1579(4) 0.5291(3) 0.1359(3) 0.0345(8) Uani 1 1 d . . . . .
H2 H 1.205637 0.535508 0.069476 0.041 Uiso 1 1 calc R U . . .
C3 C 1.1856(4) 0.4467(3) 0.2077(4) 0.0407(9) Uani 1 1 d . . . . .
H3 H 1.252688 0.395363 0.191555 0.049 Uiso 1 1 calc R U . . .
C4 C 1.1150(4) 0.4397(3) 0.3030(3) 0.0352(8) Uani 1 1 d . . . . .
H4 H 1.131419 0.382508 0.353039 0.042 Uiso 1 1 calc R U . . .
C5 C 1.0199(4) 0.5166(3) 0.3254(3) 0.0275(6) Uani 1 1 d . . . . .
H5 H 0.973352 0.512505 0.392360 0.033 Uiso 1 1 calc R U . . .
C6 C 0.7148(3) 0.8259(2) 0.3151(2) 0.0185(5) Uani 1 1 d . . . . .
C7 C 0.6188(4) 0.9897(3) 0.3183(3) 0.0235(6) Uani 1 1 d . . . . .
H7 H 0.610089 1.067949 0.308295 0.028 Uiso 1 1 calc R U . . .
C8 C 0.5158(4) 0.9072(3) 0.3642(3) 0.0245(6) Uani 1 1 d . . . . .
H8 H 0.419867 0.915942 0.393122 0.029 Uiso 1 1 calc R U . . .
C9 C 0.8818(4) 1.0001(3) 0.2369(3) 0.0250(6) Uani 1 1 d . . . . .
H9A H 0.940840 0.942371 0.211610 0.030 Uiso 1 1 calc R U . . .
H9B H 0.961372 1.059750 0.293509 0.030 Uiso 1 1 calc R U . . .
C10 C 0.8221(4) 1.0603(2) 0.1383(3) 0.0236(6) Uani 1 1 d . . . . .
C11 C 0.8255(5) 1.1791(3) 0.1510(3) 0.0373(8) Uani 1 1 d . . . . .
H11 H 0.872657 1.224013 0.221469 0.045 Uiso 1 1 calc R U . . .
C12 C 0.7608(5) 1.2341(3) 0.0621(3) 0.0443(10) Uani 1 1 d . . . . .
H12 H 0.764195 1.315878 0.071916 0.053 Uiso 1 1 calc R U . . .
C13 C 0.6926(5) 1.1698(3) -0.0391(3) 0.0370(8) Uani 1 1 d . . . . .
H13 H 0.647106 1.206594 -0.099590 0.044 Uiso 1 1 calc R U . . .
C14 C 0.6894(5) 1.0513(4) -0.0539(3) 0.0456(10) Uani 1 1 d . . . . .
H14 H 0.642022 1.006831 -0.124504 0.055 Uiso 1 1 calc R U . . .
C15 C 0.7556(5) 0.9967(3) 0.0347(3) 0.0371(8) Uani 1 1 d . . . . .
H15 H 0.755055 0.915551 0.023855 0.044 Uiso 1 1 calc R U . . .
C16 C 0.5035(4) 0.6994(3) 0.4098(3) 0.0276(6) Uani 1 1 d . . . . .
H16A H 0.557719 0.637214 0.388455 0.033 Uiso 1 1 calc R U . . .
H16B H 0.383379 0.671514 0.377740 0.033 Uiso 1 1 calc R U . . .
C17 C 0.5229(4) 0.7162(3) 0.5359(3) 0.0243(6) Uani 1 1 d . . . . .
C18 C 0.4120(4) 0.6395(3) 0.5900(3) 0.0329(7) Uani 1 1 d . . . . .
H18 H 0.325628 0.577587 0.547410 0.040 Uiso 1 1 calc R U . . .
C19 C 0.4280(4) 0.6539(3) 0.7058(3) 0.0368(8) Uani 1 1 d . . . . .
H19 H 0.352886 0.600795 0.742116 0.044 Uiso 1 1 calc R U . . .
C20 C 0.5513(4) 0.7442(3) 0.7695(3) 0.0324(7) Uani 1 1 d . . . . .
H20 H 0.559561 0.754688 0.848790 0.039 Uiso 1 1 calc R U . . .
C21 C 0.6628(4) 0.8191(3) 0.7157(3) 0.0300(7) Uani 1 1 d . . . . .
H21 H 0.749692 0.880479 0.758660 0.036 Uiso 1 1 calc R U . . .
C22 C 0.6487(4) 0.8052(3) 0.6002(3) 0.0288(6) Uani 1 1 d . . . . .
H22 H 0.726001 0.857286 0.564491 0.035 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'
I I -0.4742 1.8119 '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
11 -8 -1 0.1241
-11 9 2 0.0978
0 1 17 0.0122
0 -1 -17 0.0075
0 -16 1 0.0479
0 16 -1 0.0274
-10 -5 0 0.0886
10 5 0 0.0733
0 -1 17 0.0113
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
I1 Pt1 I2 178.572(9) . . ?
N1 Pt1 I1 90.15(7) . . ?
N1 Pt1 I2 89.92(7) . . ?
C6 Pt1 I1 89.01(8) . . ?
C6 Pt1 I2 90.89(8) . . ?
C6 Pt1 N1 178.44(10) . . ?
C1 N1 Pt1 119.68(19) . . ?
C1 N1 C5 117.9(3) . . ?
C5 N1 Pt1 122.4(2) . . ?
C6 N2 C7 110.6(2) . . ?
C6 N2 C9 124.9(2) . . ?
C7 N2 C9 124.5(2) . . ?
C6 N3 C8 110.6(2) . . ?
C6 N3 C16 124.9(2) . . ?
C8 N3 C16 124.3(3) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.8(3) . . ?
C2 C1 H1 118.6 . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.3(3) . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 122.0(3) . . ?
N1 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
N2 C6 Pt1 126.9(2) . . ?
N2 C6 N3 104.9(2) . . ?
N3 C6 Pt1 128.1(2) . . ?
N2 C7 H7 126.7 . . ?
C8 C7 N2 106.7(2) . . ?
C8 C7 H7 126.7 . . ?
N3 C8 H8 126.4 . . ?
C7 C8 N3 107.2(3) . . ?
C7 C8 H8 126.4 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 C10 110.7(2) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C11 C10 C9 120.6(3) . . ?
C15 C10 C9 120.7(3) . . ?
C15 C10 C11 118.7(3) . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.1(3) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(3) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.1(4) . . ?
C15 C14 H14 119.9 . . ?
C10 C15 C14 120.3(3) . . ?
C10 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
N3 C16 H16A 108.9 . . ?
N3 C16 H16B 108.9 . . ?
N3 C16 C17 113.1(3) . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C18 C17 C16 119.2(3) . . ?
C22 C17 C16 121.9(3) . . ?
C22 C17 C18 118.9(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.2(3) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 120.6 . . ?
C19 C20 C21 118.8(3) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(3) . . ?
C22 C21 H21 119.7 . . ?
C17 C22 H22 119.7 . . ?
C21 C22 C17 120.7(3) . . ?
C21 C22 H22 119.7 . . ?
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 2.5940(3) . ?
Pt1 I2 2.5980(3) . ?
Pt1 N1 2.081(2) . ?
Pt1 C6 1.966(3) . ?
N1 C1 1.341(4) . ?
N1 C5 1.351(4) . ?
N2 C6 1.352(3) . ?
N2 C7 1.391(4) . ?
N2 C9 1.468(4) . ?
N3 C6 1.353(4) . ?
N3 C8 1.383(4) . ?
N3 C16 1.453(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.380(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.373(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(4) . ?
C5 H5 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.338(4) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.506(4) . ?
C10 C11 1.383(4) . ?
C10 C15 1.382(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.397(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.365(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.395(5) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.507(4) . ?
C17 C18 1.395(4) . ?
C17 C22 1.387(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(5) . ?
C22 H22 0.9500 . ?
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 N1 C1 C2 178.8(3) . . . . ?
Pt1 N1 C5 C4 -179.8(2) . . . . ?
N1 C1 C2 C3 0.7(5) . . . . ?
N2 C7 C8 N3 -0.1(3) . . . . ?
N2 C9 C10 C11 96.6(3) . . . . ?
N2 C9 C10 C15 -80.3(4) . . . . ?
N3 C16 C17 C18 156.0(3) . . . . ?
N3 C16 C17 C22 -24.4(4) . . . . ?
C1 N1 C5 C4 -0.8(4) . . . . ?
C1 C2 C3 C4 0.0(6) . . . . ?
C2 C3 C4 C5 -0.9(6) . . . . ?
C3 C4 C5 N1 1.4(5) . . . . ?
C5 N1 C1 C2 -0.2(5) . . . . ?
C6 N2 C7 C8 -0.3(3) . . . . ?
C6 N2 C9 C10 132.2(3) . . . . ?
C6 N3 C8 C7 0.4(4) . . . . ?
C6 N3 C16 C17 109.0(3) . . . . ?
C7 N2 C6 Pt1 178.8(2) . . . . ?
C7 N2 C6 N3 0.5(3) . . . . ?
C7 N2 C9 C10 -50.0(4) . . . . ?
C8 N3 C6 Pt1 -178.8(2) . . . . ?
C8 N3 C6 N2 -0.5(3) . . . . ?
C8 N3 C16 C17 -66.2(4) . . . . ?
C9 N2 C6 Pt1 -3.0(4) . . . . ?
C9 N2 C6 N3 178.6(3) . . . . ?
C9 N2 C7 C8 -178.4(3) . . . . ?
C9 C10 C11 C12 -175.9(3) . . . . ?
C9 C10 C15 C14 175.2(3) . . . . ?
C10 C11 C12 C13 0.2(6) . . . . ?
C11 C10 C15 C14 -1.7(6) . . . . ?
C11 C12 C13 C14 -0.8(6) . . . . ?
C12 C13 C14 C15 0.1(6) . . . . ?
C13 C14 C15 C10 1.1(6) . . . . ?
C15 C10 C11 C12 1.1(5) . . . . ?
C16 N3 C6 Pt1 5.4(4) . . . . ?
C16 N3 C6 N2 -176.3(3) . . . . ?
C16 N3 C8 C7 176.2(3) . . . . ?
C16 C17 C18 C19 -179.9(3) . . . . ?
C16 C17 C22 C21 179.5(3) . . . . ?
C17 C18 C19 C20 0.8(5) . . . . ?
C18 C17 C22 C21 -0.9(5) . . . . ?
C18 C19 C20 C21 -1.7(5) . . . . ?
C19 C20 C21 C22 1.3(5) . . . . ?
C20 C21 C22 C17 0.0(5) . . . . ?
C22 C17 C18 C19 0.5(5) . . . . ?
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
11.3257 -8.4933 -1.4097 -0.0089 0.0039 1.0000
-11.3241 8.5148 1.5667 0.0159 -0.0105 -0.9998
-0.2516 0.8024 16.7476 0.7940 -0.6078 0.0092
0.2516 -0.8024 -16.7476 -0.7940 0.6078 -0.0092
-0.0608 -15.9580 0.8521 0.5008 0.8178 0.2835
0.0608 15.9580 -0.8521 -0.5008 -0.8178 -0.2835
-9.8784 -5.0676 0.3647 0.3242 0.6865 -0.6508
9.8459 5.1459 -0.3583 -0.3256 -0.6895 0.6470
0.1236 -1.2318 16.8440 0.8511 -0.5198 0.0741
