#------------------------------------------------------------------------------
#$Date: 2021-08-31 11:00:09 +0300 (Tue, 31 Aug 2021) $
#$Revision: 268317 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/44/1564473.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_1564473
loop_
_publ_author_name
'Keypour, Hassan'
'Ansari, Neda'
'Mahmoudabadi, Masoumeh'
'Karamian, Roya'
'Moazzami Farida, Seyed Hamed'
'Eslami Moghadam, Mahboube'
'William Gable, Robert'
_publ_section_title
;
 Mn(III), Zn(II) and Pt(II) macroacyclic complexes: Synthesis, X-ray
 structures, anticancer and antioxidant activities
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119705
_journal_paper_doi               10.1016/j.ica.2020.119705
_journal_volume                  509
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C18 H24 N4 Pt, 0.292(I), 1.708(Cl), 0.727(H2 O)'
_chemical_formula_sum            'C18 H25.45 Cl1.708 I0.292 N4 O0.727 Pt'
_chemical_formula_weight         602.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 105.741(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1878(3)
_cell_length_b                   27.6088(10)
_cell_length_c                   9.0472(3)
_cell_measurement_reflns_used    5397
_cell_measurement_temperature    100.2(3)
_cell_measurement_theta_max      32.0990
_cell_measurement_theta_min      3.7310
_cell_volume                     1968.47(13)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_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      100.2(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2273
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     -5.00  85.00   1.00   12.00    --   17.98  57.00   0.00   90
  2  ω    -53.00  41.00   1.00   12.00    --   17.98 -57.00-150.00   94
  3  ω    -88.00   9.00   1.00   12.00    --  -18.60 -77.00  90.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0017272000
_diffrn_orient_matrix_UB_12      0.0157053000
_diffrn_orient_matrix_UB_13      0.0624524000
_diffrn_orient_matrix_UB_21      -0.0428014000
_diffrn_orient_matrix_UB_22      0.0180229000
_diffrn_orient_matrix_UB_23      -0.0521087000
_diffrn_orient_matrix_UB_31      -0.0791377000
_diffrn_orient_matrix_UB_32      -0.0094006000
_diffrn_orient_matrix_UB_33      0.0044961000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8604
_diffrn_reflns_point_group_measured_fraction_full 0.852
_diffrn_reflns_point_group_measured_fraction_max 0.698
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.198
_diffrn_reflns_theta_min         2.688
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.832
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.270
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53a (Rigaku Oxford Diffraction, 2019)
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            'light brown'
_exptl_crystal_density_diffrn    2.032
_exptl_crystal_description       plate
_exptl_crystal_F_000             1159
_exptl_crystal_recrystallization_method
'crystallized by slow evaporation from ethanol'
_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.074
_refine_diff_density_max         1.558
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.054(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4875
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0222
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0320P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0549
_reflns_Friedel_coverage         0.539
_reflns_Friedel_fraction_full    0.704
_reflns_Friedel_fraction_max     0.491
_reflns_number_gt                4769
_reflns_number_total             4875
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            rwg2019_17bGau.cif
_cod_data_source_block           rwg2019_17bgau
_cod_original_cell_volume        1968.48(13)
_cod_database_code               1564473
_chemical_oxdiff_formula         'C18 H25.6 Cl1.7 I0.3 N4 O0.7 Pt'
_chemical_oxdiff_usercomment     MAH2
_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 99.32
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.946(7)
 0.054(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(Cl1) = Uanis(I1)
Uanis(Cl2) = Uanis(I2)
4. Others
 Sof(I2)=1-FVAR(1)
 Sof(Cl2)=FVAR(1)
 Sof(I1)=1-FVAR(2)
 Sof(Cl1)=FVAR(2)
 Sof(O1)=Sof(H1C)=Sof(H1D)=FVAR(3)
5.a Free rotating group:
 O1(H1C,H1D)
5.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N4(H4A,H4B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,
 H10B), C11(H11A,H11B), C12(H12A,H12B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C14(H14), C15(H15), C16(H16), C17(H17)
;
_olex2_exptl_crystal_mounting_method 'mounted on a cryoloop'
_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 1.554
_oxdiff_exptl_absorpt_empirical_full_min 0.794
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -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 0.33958(2) 0.61824(2) 0.33152(2) 0.01135(5) Uani 1 1 d . . . . .
N1 N 0.4538(5) 0.55436(16) 0.3019(5) 0.0138(8) Uani 1 1 d . . . . .
H1A H 0.401722 0.529730 0.338207 0.017 Uiso 1 1 calc R . . . .
H1B H 0.438127 0.549338 0.199575 0.017 Uiso 1 1 calc R . . . .
N2 N 0.4695(8) 0.6275(2) 0.5538(8) 0.0164(12) Uani 1 1 d . . . . .
N3 N 0.2564(5) 0.68145(17) 0.4012(5) 0.0169(9) Uani 1 1 d . . . . .
N4 N 0.1872(9) 0.6240(2) 0.1097(8) 0.0131(12) Uani 1 1 d . . . . .
H4A H 0.225021 0.648474 0.060173 0.016 Uiso 1 1 calc R . . . .
H4B H 0.191005 0.595972 0.057856 0.016 Uiso 1 1 calc R . . . .
C1 C 0.6343(6) 0.55263(19) 0.3779(6) 0.0155(10) Uani 1 1 d . . . . .
C2 C 0.7411(8) 0.5322(2) 0.2995(8) 0.0180(13) Uani 1 1 d . . . . .
H2 H 0.694710 0.520396 0.198188 0.022 Uiso 1 1 calc R . . . .
C3 C 0.9147(8) 0.5288(3) 0.3666(9) 0.0211(14) Uani 1 1 d . . . . .
H3 H 0.986934 0.514762 0.311889 0.025 Uiso 1 1 calc R . . . .
C4 C 0.9806(7) 0.5460(2) 0.5138(7) 0.0220(12) Uani 1 1 d . . . . .
H4 H 1.098820 0.543457 0.561833 0.026 Uiso 1 1 calc R . . . .
C5 C 0.8742(7) 0.5671(2) 0.5921(7) 0.0211(11) Uani 1 1 d . . . . .
H5 H 0.921234 0.579378 0.692762 0.025 Uiso 1 1 calc R . . . .
C6 C 0.7000(6) 0.5706(2) 0.5256(6) 0.0162(10) Uani 1 1 d . . . . .
C7 C 0.5908(7) 0.5884(2) 0.6249(6) 0.0205(11) Uani 1 1 d . . . . .
H7A H 0.525788 0.560685 0.649064 0.025 Uiso 1 1 calc R . . . .
H7B H 0.665696 0.600517 0.722951 0.025 Uiso 1 1 calc R . . . .
C8 C 0.5535(7) 0.6755(2) 0.5478(7) 0.0208(11) Uani 1 1 d . . . . .
H8A H 0.646643 0.671922 0.498076 0.025 Uiso 1 1 calc R . . . .
H8B H 0.601427 0.688279 0.652883 0.025 Uiso 1 1 calc R . . . .
C9 C 0.4158(7) 0.7102(2) 0.4537(8) 0.0230(12) Uani 1 1 d . . . . .
H9A H 0.399182 0.737707 0.518151 0.028 Uiso 1 1 calc R . . . .
H9B H 0.449874 0.723061 0.364372 0.028 Uiso 1 1 calc R . . . .
C10 C 0.3401(8) 0.6358(2) 0.6402(7) 0.0213(11) Uani 1 1 d . . . . .
H10A H 0.392674 0.652184 0.739112 0.026 Uiso 1 1 calc R . . . .
H10B H 0.291908 0.604593 0.661860 0.026 Uiso 1 1 calc R . . . .
C11 C 0.2008(7) 0.6677(2) 0.5399(7) 0.0213(11) Uani 1 1 d . . . . .
H11A H 0.092225 0.649723 0.509177 0.026 Uiso 1 1 calc R . . . .
H11B H 0.184302 0.697061 0.597035 0.026 Uiso 1 1 calc R . . . .
C12 C 0.1197(6) 0.70732(19) 0.2837(6) 0.0170(10) Uani 1 1 d . . . . .
H12A H 0.170380 0.723644 0.209335 0.020 Uiso 1 1 calc R . . . .
H12B H 0.068957 0.732538 0.335312 0.020 Uiso 1 1 calc R . . . .
C13 C -0.0177(6) 0.6733(2) 0.1986(6) 0.0160(10) Uani 1 1 d . . . . .
C14 C -0.1870(7) 0.6815(2) 0.1989(7) 0.0228(12) Uani 1 1 d . . . . .
H14 H -0.213467 0.707891 0.255598 0.027 Uiso 1 1 calc R . . . .
C15 C -0.3158(7) 0.6515(3) 0.1177(7) 0.0245(13) Uani 1 1 d . . . . .
H15 H -0.429789 0.657864 0.117826 0.029 Uiso 1 1 calc R . . . .
C16 C -0.2798(8) 0.6126(2) 0.0368(7) 0.0216(12) Uani 1 1 d . . . . .
H16 H -0.369015 0.592146 -0.018336 0.026 Uiso 1 1 calc R . . . .
C17 C -0.1138(7) 0.6030(2) 0.0356(6) 0.0182(10) Uani 1 1 d . . . . .
H17 H -0.088762 0.575719 -0.018324 0.022 Uiso 1 1 calc R . . . .
C18 C 0.0155(6) 0.6336(2) 0.1137(6) 0.0145(9) Uani 1 1 d . . . . .
I1 I 0.292(3) 0.7238(10) -0.035(3) 0.0198(13) Uani 0.190(3) 1 d . . P A 2
I2 I 0.300(3) 0.4622(13) 0.423(4) 0.0166(9) Uani 0.102(3) 1 d . . P B 2
Cl1 Cl 0.310(3) 0.7208(8) -0.036(3) 0.0198(13) Uani 0.810(3) 1 d . . P A 1
Cl2 Cl 0.3215(12) 0.4617(5) 0.4310(16) 0.0166(9) Uani 0.898(3) 1 d . . P B 1
O1 O 0.9291(8) 0.6897(3) 0.7359(7) 0.0306(19) Uani 0.727(14) 1 d . . P . .
H1C H 0.916251 0.711455 0.667142 0.046 Uiso 0.727(14) 1 d G . P . .
H1D H 1.023473 0.693944 0.802814 0.046 Uiso 0.727(14) 1 d G . P . .
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'
Cl Cl 0.1484 0.1585 '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'
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -2 -1 0.0370
1 3 -1 0.1700
-2 -1 0 0.1351
-1 2 -1 0.0982
2 1 0 0.1784
0 4 -1 0.0982
0 -4 1 0.0982
0 2 1 0.0370
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
N1 Pt1 N4 96.7(2) . .
N2 Pt1 N1 96.0(2) . .
N2 Pt1 N3 73.3(2) . .
N2 Pt1 N4 167.25(19) . .
N3 Pt1 N1 169.25(17) . .
N3 Pt1 N4 94.0(2) . .
Pt1 N1 H1A 108.7 . .
Pt1 N1 H1B 108.7 . .
H1A N1 H1B 107.6 . .
C1 N1 Pt1 114.1(3) . .
C1 N1 H1A 108.7 . .
C1 N1 H1B 108.7 . .
C7 N2 Pt1 116.5(5) . .
C7 N2 C8 113.4(5) . .
C7 N2 C10 111.7(6) . .
C8 N2 Pt1 101.5(4) . .
C10 N2 Pt1 106.5(4) . .
C10 N2 C8 106.3(6) . .
C9 N3 Pt1 102.5(3) . .
C9 N3 C11 107.9(4) . .
C9 N3 C12 113.2(4) . .
C11 N3 Pt1 104.3(4) . .
C11 N3 C12 112.2(4) . .
C12 N3 Pt1 115.9(3) . .
Pt1 N4 H4A 109.9 . .
Pt1 N4 H4B 109.9 . .
H4A N4 H4B 108.3 . .
C18 N4 Pt1 109.1(4) . .
C18 N4 H4A 109.9 . .
C18 N4 H4B 109.9 . .
C2 C1 N1 118.3(5) . .
C2 C1 C6 120.2(5) . .
C6 C1 N1 121.5(5) . .
C1 C2 H2 119.4 . .
C1 C2 C3 121.2(6) . .
C3 C2 H2 119.4 . .
C2 C3 H3 120.5 . .
C4 C3 C2 118.9(6) . .
C4 C3 H3 120.5 . .
C3 C4 H4 119.9 . .
C3 C4 C5 120.1(5) . .
C5 C4 H4 119.9 . .
C4 C5 H5 119.4 . .
C4 C5 C6 121.2(5) . .
C6 C5 H5 119.4 . .
C1 C6 C5 118.4(5) . .
C1 C6 C7 123.4(5) . .
C5 C6 C7 117.9(5) . .
N2 C7 C6 114.4(5) . .
N2 C7 H7A 108.7 . .
N2 C7 H7B 108.7 . .
C6 C7 H7A 108.7 . .
C6 C7 H7B 108.7 . .
H7A C7 H7B 107.6 . .
N2 C8 H8A 110.3 . .
N2 C8 H8B 110.3 . .
N2 C8 C9 107.1(5) . .
H8A C8 H8B 108.6 . .
C9 C8 H8A 110.3 . .
C9 C8 H8B 110.3 . .
N3 C9 C8 106.9(5) . .
N3 C9 H9A 110.3 . .
N3 C9 H9B 110.3 . .
C8 C9 H9A 110.3 . .
C8 C9 H9B 110.3 . .
H9A C9 H9B 108.6 . .
N2 C10 H10A 110.2 . .
N2 C10 H10B 110.2 . .
N2 C10 C11 107.3(5) . .
H10A C10 H10B 108.5 . .
C11 C10 H10A 110.2 . .
C11 C10 H10B 110.2 . .
N3 C11 C10 107.3(4) . .
N3 C11 H11A 110.3 . .
N3 C11 H11B 110.3 . .
C10 C11 H11A 110.3 . .
C10 C11 H11B 110.3 . .
H11A C11 H11B 108.5 . .
N3 C12 H12A 109.2 . .
N3 C12 H12B 109.2 . .
N3 C12 C13 112.1(4) . .
H12A C12 H12B 107.9 . .
C13 C12 H12A 109.2 . .
C13 C12 H12B 109.2 . .
C14 C13 C12 120.0(5) . .
C14 C13 C18 117.6(5) . .
C18 C13 C12 122.4(4) . .
C13 C14 H14 119.6 . .
C15 C14 C13 120.9(6) . .
C15 C14 H14 119.6 . .
C14 C15 H15 119.8 . .
C16 C15 C14 120.5(5) . .
C16 C15 H15 119.8 . .
C15 C16 H16 119.9 . .
C15 C16 C17 120.3(6) . .
C17 C16 H16 119.9 . .
C16 C17 H17 120.2 . .
C16 C17 C18 119.6(6) . .
C18 C17 H17 120.2 . .
C13 C18 N4 119.5(5) . .
C17 C18 N4 119.3(5) . .
C17 C18 C13 121.2(5) . .
H1C O1 H1D 109.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 N1 2.048(4) .
Pt1 N2 2.020(7) .
Pt1 N3 2.035(5) .
Pt1 N4 2.062(7) .
N1 H1A 0.9100 .
N1 H1B 0.9100 .
N1 C1 1.452(6) .
N2 C7 1.490(9) .
N2 C8 1.499(9) .
N2 C10 1.495(9) .
N3 C9 1.491(7) .
N3 C11 1.495(7) .
N3 C12 1.499(7) .
N4 H4A 0.9100 .
N4 H4B 0.9100 .
N4 C18 1.441(8) .
C1 C2 1.386(8) .
C1 C6 1.389(7) .
C2 H2 0.9500 .
C2 C3 1.390(8) .
C3 H3 0.9500 .
C3 C4 1.379(10) .
C4 H4 0.9500 .
C4 C5 1.391(8) .
C5 H5 0.9500 .
C5 C6 1.393(7) .
C6 C7 1.512(8) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C8 C9 1.547(8) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C10 C11 1.529(8) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C12 C13 1.507(7) .
C13 C14 1.405(7) .
C13 C18 1.406(8) .
C14 H14 0.9500 .
C14 C15 1.384(9) .
C15 H15 0.9500 .
C15 C16 1.377(9) .
C16 H16 0.9500 .
C16 C17 1.388(8) .
C17 H17 0.9500 .
C17 C18 1.389(8) .
O1 H1C 0.8508 .
O1 H1D 0.8506 .
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
N1 H1A I2 0.91 2.26 3.16(4) 172.4 . yes
N1 H1A Cl2 0.91 2.23 3.126(15) 168.8 . yes
N1 H1B I2 0.91 2.47 3.35(3) 161.7 2_564 yes
N1 H1B Cl2 0.91 2.38 3.264(14) 165.0 2_564 yes
N4 H4A I1 0.91 2.37 3.26(3) 166.6 . yes
N4 H4A Cl1 0.91 2.36 3.26(3) 169.9 . yes
N4 H4B I2 0.91 2.34 3.20(4) 157.7 2_564 yes
N4 H4B Cl2 0.91 2.38 3.223(16) 154.2 2_564 yes
C8 H8B O1 0.99 2.58 3.109(8) 113.2 . yes
C10 H10B I2 0.99 2.98 3.80(4) 140.4 2_565 yes
C12 H12A I1 0.99 2.66 3.57(3) 152.5 . yes
C12 H12A Cl1 0.99 2.76 3.66(3) 151.1 . yes
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
Pt1 N1 C1 C2 -138.0(5) . . . .
Pt1 N1 C1 C6 42.3(6) . . . .
Pt1 N2 C7 C6 44.6(7) . . . .
Pt1 N2 C8 C9 47.2(5) . . . .
Pt1 N2 C10 C11 -39.2(6) . . . .
Pt1 N3 C9 C8 -43.4(5) . . . .
Pt1 N3 C11 C10 46.2(5) . . . .
Pt1 N3 C12 C13 44.8(5) . . . .
Pt1 N4 C18 C13 54.6(6) . . . .
Pt1 N4 C18 C17 -124.3(5) . . . .
N1 C1 C2 C3 -179.0(6) . . . .
N1 C1 C6 C5 179.1(5) . . . .
N1 C1 C6 C7 6.4(8) . . . .
N2 C8 C9 N3 -2.3(7) . . . .
N2 C10 C11 N3 -4.8(6) . . . .
N3 C12 C13 C14 122.7(5) . . . .
N3 C12 C13 C18 -58.9(7) . . . .
C1 C2 C3 C4 0.1(12) . . . .
C1 C6 C7 N2 -56.3(8) . . . .
C2 C1 C6 C5 -0.5(9) . . . .
C2 C1 C6 C7 -173.2(6) . . . .
C2 C3 C4 C5 -1.0(11) . . . .
C3 C4 C5 C6 1.1(9) . . . .
C4 C5 C6 C1 -0.4(9) . . . .
C4 C5 C6 C7 172.7(6) . . . .
C5 C6 C7 N2 131.0(6) . . . .
C6 C1 C2 C3 0.7(10) . . . .
C7 N2 C8 C9 173.0(5) . . . .
C7 N2 C10 C11 -167.5(5) . . . .
C8 N2 C7 C6 -72.7(7) . . . .
C8 N2 C10 C11 68.4(6) . . . .
C9 N3 C11 C10 -62.3(6) . . . .
C9 N3 C12 C13 162.9(5) . . . .
C10 N2 C7 C6 167.3(5) . . . .
C10 N2 C8 C9 -63.9(6) . . . .
C11 N3 C9 C8 66.3(6) . . . .
C11 N3 C12 C13 -74.7(6) . . . .
C12 N3 C9 C8 -169.0(5) . . . .
C12 N3 C11 C10 172.4(4) . . . .
C12 C13 C14 C15 178.1(5) . . . .
C12 C13 C18 N4 1.4(8) . . . .
C12 C13 C18 C17 -179.7(5) . . . .
C13 C14 C15 C16 1.0(9) . . . .
C14 C13 C18 N4 179.8(5) . . . .
C14 C13 C18 C17 -1.3(8) . . . .
C14 C15 C16 C17 -0.2(9) . . . .
C15 C16 C17 C18 -1.4(9) . . . .
C16 C17 C18 N4 -178.9(5) . . . .
C16 C17 C18 C13 2.2(8) . . . .
C18 C13 C14 C15 -0.3(8) . . . .
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.946(7)
2 0.054(7)
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 -2.0001 -1.0000 -0.0939 0.0161 0.0143
1.0000 2.9999 -1.0000 -0.0136 0.0634 -0.1118
-2.0000 -1.0000 -0.0000 -0.0192 0.0676 0.1677
-1.0000 1.9999 -1.0000 -0.0328 0.1310 0.0558
2.0000 1.0000 0.0000 0.0192 -0.0676 -0.1677
0.0000 3.9999 -1.0000 0.0004 0.1242 -0.0421
-0.0000 -3.9999 1.0000 -0.0004 -0.1242 0.0421
0.0000 2.0001 1.0000 0.0939 -0.0161 -0.0143
