#------------------------------------------------------------------------------
#$Date: 2019-11-24 12:32:39 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/89/4088986.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_4088986
loop_
_publ_author_name
'Imoto, Hiroaki'
'Tanaka, Susumu'
'Kato, Takuji'
'Yumura, Takashi'
'Watase, Seiji'
'Matsukawa, Kimihiro'
'Naka, Kensuke'
_publ_section_title
;
 Molecular Shape Recognition by Using a Switchable Luminescent Nonporous
 Molecular Crystal
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              3647
_journal_paper_doi               10.1021/acs.organomet.6b00614
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C42 H31 As2 Br2 Cl Pt'
_chemical_formula_sum            'C42 H31 As2 Br2 Cl Pt'
_chemical_formula_weight         1075.90
_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
_cell_angle_alpha                100.7631(7)
_cell_angle_beta                 94.6827(10)
_cell_angle_gamma                100.0884(10)
_cell_formula_units_Z            1
_cell_length_a                   9.0753(3)
_cell_length_b                   9.9531(3)
_cell_length_c                   10.7614(3)
_cell_measurement_reflns_used    8237
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.15
_cell_volume                     933.59(5)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9315
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.446
_diffrn_reflns_theta_min         3.157
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.749
_exptl_absorpt_correction_T_max  0.461
_exptl_absorpt_correction_T_min  0.162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             514.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.94
_refine_diff_density_min         -1.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     215
_refine_ls_number_reflns         4238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0592P)²+0.8337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1181
_reflns_number_gt                3648
_reflns_number_total             4238
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            om6b00614_si_002.cif
_cod_data_source_block           PtBr2-PhCl
_cod_original_cell_volume        933.58(5)
_cod_database_code               4088986
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pt1 Pt 0.0 0.0 1.0 0.03951(12) Uani 1 1 d .
Br1 Br -0.07678(10) -0.16615(7) 0.79953(6) 0.0651(2) Uani 1 2 d .
As1 As 0.12396(6) 0.15465(5) 0.87784(5) 0.03968(15) Uani 1 2 d .
Cl1 Cl 0.3706(9) 0.5621(9) 0.7095(8) 0.0667(18) Uiso 0.25 2 d .
Cl2 Cl 0.245(3) 0.358(2) 0.502(2) 0.192(8) Uiso 0.25 2 d .
C1 C 0.0133(7) 0.2040(6) 0.7379(5) 0.0473(13) Uani 1 2 d .
C2 C -0.0652(8) 0.1209(8) 0.6295(6) 0.0574(15) Uani 1 2 d .
C3 C -0.1345(9) 0.1786(10) 0.5368(7) 0.073(2) Uani 1 2 d .
C4 C -0.1249(10) 0.3194(10) 0.5599(8) 0.083(2) Uani 1 2 d .
C5 C -0.0484(10) 0.4061(9) 0.6694(8) 0.075(2) Uani 1 2 d .
C6 C 0.0245(7) 0.3510(7) 0.7609(6) 0.0528(15) Uani 1 2 d .
C7 C 0.1225(8) 0.4299(6) 0.8768(6) 0.0529(15) Uani 1 2 d .
C8 C 0.1561(10) 0.5757(7) 0.9166(8) 0.074(2) Uani 1 2 d .
C9 C 0.2539(12) 0.6367(8) 1.0225(9) 0.083(3) Uani 1 2 d .
C10 C 0.3248(11) 0.5570(8) 1.0901(8) 0.080(2) Uani 1 2 d .
C11 C 0.2931(9) 0.4111(7) 1.0560(6) 0.0650(18) Uani 1 2 d .
C12 C 0.1928(7) 0.3503(6) 0.9488(6) 0.0481(13) Uani 1 2 d .
C13 C 0.2958(7) 0.0910(6) 0.8093(5) 0.0456(12) Uani 1 2 d .
C14 C 0.3544(10) -0.0101(9) 0.8556(8) 0.079(2) Uani 1 2 d .
C15 C 0.4824(12) -0.0513(11) 0.8086(11) 0.102(3) Uani 1 2 d .
C16 C 0.5499(10) 0.0068(9) 0.7187(9) 0.088(3) Uani 1 2 d .
C17 C 0.4916(10) 0.1100(9) 0.6735(8) 0.083(3) Uani 1 2 d .
C18 C 0.3648(8) 0.1532(7) 0.7177(7) 0.0613(16) Uani 1 2 d .
C19 C 0.372(3) 0.522(2) 0.653(2) 0.092(6) Uiso 0.5 2 d .
C20 C 0.4008(16) 0.4084(13) 0.4528(13) 0.115(4) Uiso 1 2 d .
C21 C 0.537(3) 0.607(2) 0.626(2) 0.094(6) Uiso 0.5 2 d .
C22 C 0.349(4) 0.441(3) 0.553(3) 0.135(9) Uiso 0.5 2 d .
C23 C 0.462(2) 0.538(2) 0.5921(18) 0.082(5) Uiso 0.5 2 d .
H2 H -0.07288 0.02482 0.61689 0.0688 Uiso 1 2 calc R
H3 H -0.1857 0.12237 0.4614 0.0879 Uiso 1 2 calc R
H4 H -0.17193 0.35832 0.49935 0.0993 Uiso 1 2 calc R
H5 H -0.04538 0.50165 0.68208 0.0897 Uiso 1 2 calc R
H8 H 0.11107 0.63078 0.87011 0.0885 Uiso 1 2 calc R
H9 H 0.27315 0.73308 1.04953 0.0996 Uiso 1 2 calc R
H10 H 0.39528 0.60082 1.15993 0.0963 Uiso 1 2 calc R
H11 H 0.33801 0.35724 1.10398 0.0780 Uiso 1 2 calc R
H14 H 0.30954 -0.05105 0.91765 0.0952 Uiso 1 2 calc R
H15 H 0.52189 -0.1202 0.83998 0.1228 Uiso 1 2 calc R
H16 H 0.63433 -0.02229 0.6878 0.1055 Uiso 1 2 calc R
H17 H 0.53811 0.15111 0.61233 0.0996 Uiso 1 2 calc R
H18 H 0.32641 0.22277 0.68663 0.0735 Uiso 1 2 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
As As 0.0499 2.0058
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Br Br -0.2901 2.4595
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pt Pt -1.7033 8.3905
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Br1 Pt1 Br1 180.00(4) yes . 2_557
Br1 Pt1 As1 86.48(2) yes . .
Br1 Pt1 As1 93.52(2) yes . 2_557
Br1 Pt1 As1 93.52(2) yes 2_557 .
Br1 Pt1 As1 86.48(2) yes 2_557 2_557
As1 Pt1 As1 180.00(2) yes . 2_557
Pt1 As1 C1 120.75(18) yes . .
Pt1 As1 C12 121.3(2) yes . .
Pt1 As1 C13 112.11(19) yes . .
C1 As1 C12 88.7(3) yes . .
C1 As1 C13 105.4(3) yes . .
C12 As1 C13 105.4(2) yes . .
C21 Cl1 C22 70.7(13) yes . .
C21 Cl1 C23 28.5(9) yes . .
C22 Cl1 C23 42.1(13) yes . .
C19 Cl2 C20 73.8(11) yes . .
C19 Cl2 C22 23.7(19) yes . .
C20 Cl2 C22 50(2) yes . .
As1 C1 C2 129.6(5) yes . .
As1 C1 C6 109.5(4) yes . .
C2 C1 C6 120.9(6) yes . .
C1 C2 C3 120.7(7) yes . .
C2 C3 C4 118.2(7) yes . .
C3 C4 C5 122.6(9) yes . .
C4 C5 C6 119.9(8) yes . .
C1 C6 C5 117.7(6) yes . .
C1 C6 C7 115.4(6) yes . .
C5 C6 C7 126.7(6) yes . .
C6 C7 C8 125.9(7) yes . .
C6 C7 C12 115.8(5) yes . .
C8 C7 C12 118.3(6) yes . .
C7 C8 C9 120.3(8) yes . .
C8 C9 C10 120.5(7) yes . .
C9 C10 C11 121.4(7) yes . .
C10 C11 C12 117.5(7) yes . .
As1 C12 C7 110.2(4) yes . .
As1 C12 C11 127.9(5) yes . .
C7 C12 C11 121.9(5) yes . .
As1 C13 C14 119.9(5) yes . .
As1 C13 C18 120.0(5) yes . .
C14 C13 C18 120.0(7) yes . .
C13 C14 C15 119.3(9) yes . .
C14 C15 C16 121.5(10) yes . .
C15 C16 C17 119.0(9) yes . .
C16 C17 C18 121.1(9) yes . .
C13 C18 C17 119.1(7) yes . .
Cl2 C19 C21 118.3(16) yes . .
Cl2 C19 C22 23.1(19) yes . .
Cl2 C19 C23 89.2(17) yes . .
C21 C19 C22 95(2) yes . .
C21 C19 C23 29.1(13) yes . .
C22 C19 C23 66(2) yes . .
Cl2 C20 C21 143.3(16) yes . 2_666
Cl2 C20 C22 46.8(17) yes . .
Cl2 C20 C23 92.1(13) yes . .
Cl2 C20 C23 176.4(17) yes . 2_666
C21 C20 C22 170(2) yes 2_666 .
C21 C20 C23 124.5(16) yes 2_666 .
C21 C20 C23 38.1(14) yes 2_666 2_666
C22 C20 C23 45.4(16) yes . .
C22 C20 C23 131.9(18) yes . 2_666
C23 C20 C23 86.4(12) yes . 2_666
Cl1 C21 C19 20.9(9) yes . .
Cl1 C21 C20 151.9(17) yes . 2_666
Cl1 C21 C23 58.0(19) yes . .
C19 C21 C20 131.1(19) yes . 2_666
C19 C21 C23 37.1(19) yes . .
C20 C21 C23 94(2) yes 2_666 .
Cl1 C22 Cl2 129(3) yes . .
Cl1 C22 C19 4.0(13) yes . .
Cl1 C22 C20 147(2) yes . .
Cl1 C22 C23 57.0(15) yes . .
Cl2 C22 C19 133(4) yes . .
Cl2 C22 C20 83(2) yes . .
Cl2 C22 C23 171(4) yes . .
C19 C22 C20 143(3) yes . .
C19 C22 C23 53.1(19) yes . .
C20 C22 C23 90(3) yes . .
Cl1 C23 C19 20.3(12) yes . .
Cl1 C23 C20 125.0(14) yes . .
Cl1 C23 C20 141.4(14) yes . 2_666
Cl1 C23 C21 94(2) yes . .
Cl1 C23 C22 81(2) yes . .
C19 C23 C20 104.7(17) yes . .
C19 C23 C20 161.7(19) yes . 2_666
C19 C23 C21 114(3) yes . .
C19 C23 C22 61(2) yes . .
C20 C23 C20 93.6(12) yes . 2_666
C20 C23 C21 141(3) yes . .
C20 C23 C22 44.2(17) yes . .
C20 C23 C21 47.9(19) yes 2_666 .
C20 C23 C22 138(2) yes 2_666 .
C21 C23 C22 174(3) yes . .
C1 C2 H2 119.670 no . .
C3 C2 H2 119.670 no . .
C2 C3 H3 120.906 no . .
C4 C3 H3 120.917 no . .
C3 C4 H4 118.687 no . .
C5 C4 H4 118.688 no . .
C4 C5 H5 120.030 no . .
C6 C5 H5 120.038 no . .
C7 C8 H8 119.831 no . .
C9 C8 H8 119.828 no . .
C8 C9 H9 119.734 no . .
C10 C9 H9 119.730 no . .
C9 C10 H10 119.321 no . .
C11 C10 H10 119.326 no . .
C10 C11 H11 121.228 no . .
C12 C11 H11 121.233 no . .
C13 C14 H14 120.336 no . .
C15 C14 H14 120.333 no . .
C14 C15 H15 119.267 no . .
C16 C15 H15 119.262 no . .
C15 C16 H16 120.512 no . .
C17 C16 H16 120.505 no . .
C16 C17 H17 119.444 no . .
C18 C17 H17 119.443 no . .
C13 C18 H18 120.464 no . .
C17 C18 H18 120.457 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Pt1 Br1 2.4275(6) yes .
Pt1 Br1 2.4275(6) yes 2_557
Pt1 As1 2.3987(6) yes .
Pt1 As1 2.3987(6) yes 2_557
As1 C1 1.929(6) yes .
As1 C12 1.925(5) yes .
As1 C13 1.933(6) yes .
Cl1 C21 1.85(3) yes .
Cl1 C22 1.85(3) yes .
Cl1 C23 1.57(2) yes .
Cl2 C19 2.16(3) yes .
Cl2 C20 1.59(3) yes .
Cl2 C22 1.17(4) yes .
C1 C2 1.360(8) yes .
C1 C6 1.421(9) yes .
C2 C3 1.400(12) yes .
C3 C4 1.362(14) yes .
C4 C5 1.375(11) yes .
C5 C6 1.390(12) yes .
C6 C7 1.474(8) yes .
C7 C8 1.405(9) yes .
C7 C12 1.400(10) yes .
C8 C9 1.358(12) yes .
C9 C10 1.375(13) yes .
C10 C11 1.401(10) yes .
C11 C12 1.379(9) yes .
C13 C14 1.370(12) yes .
C13 C18 1.393(10) yes .
C14 C15 1.399(15) yes .
C15 C16 1.352(16) yes .
C16 C17 1.381(14) yes .
C17 C18 1.386(12) yes .
C19 C21 1.66(3) yes .
C19 C22 1.19(4) yes .
C19 C23 1.10(3) yes .
C20 C21 1.06(3) yes 2_666
C20 C22 1.23(4) yes .
C20 C23 1.76(2) yes .
C20 C23 1.43(3) yes 2_666
C21 C23 0.88(3) yes .
C22 C23 1.26(4) yes .
C2 H2 0.930 no .
C3 H3 0.930 no .
C4 H4 0.930 no .
C5 H5 0.930 no .
C8 H8 0.930 no .
C9 H9 0.930 no .
C10 H10 0.930 no .
C11 H11 0.930 no .
C14 H14 0.930 no .
C15 H15 0.930 no .
C16 H16 0.930 no .
C17 H17 0.930 no .
C18 H18 0.930 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Br1 C11 3.528(8) no 2_557
Cl2 C20 3.56(3) no 2_666
C1 C4 2.737(12) no .
C1 C18 3.334(10) no .
C2 C5 2.766(12) no .
C3 C6 2.804(9) no .
C5 C8 3.129(10) no .
C7 C10 2.766(10) no .
C8 C11 2.795(12) no .
C9 C12 2.755(9) no .
C12 C18 3.516(10) no .
C13 C16 2.777(12) no .
C14 C17 2.752(13) no .
C15 C18 2.752(14) no .
C19 C21 3.28(3) no 2_666
C19 C22 3.52(4) no 2_666
C19 C23 3.16(3) no 2_666
C21 C21 3.07(3) no 2_666
C22 C22 3.18(5) no 2_666
Br1 Cl2 3.52(2) no 2_556
Cl1 C7 3.248(11) no .
Cl1 C8 3.076(13) no .
Cl1 C9 3.597(13) no .
Cl2 Br1 3.52(2) no 2_556
Cl2 C4 3.43(3) no .
Cl2 C5 3.38(3) no .
Cl2 C6 3.56(3) no .
Cl2 C18 3.58(3) no .
C4 Cl2 3.43(3) no .
C5 Cl2 3.38(3) no .
C6 Cl2 3.56(3) no .
C6 C9 3.577(13) no 2_567
C7 Cl1 3.248(11) no .
C7 C8 3.501(12) no 2_567
C7 C19 3.57(3) no .
C8 Cl1 3.076(13) no .
C8 C7 3.501(12) no 2_567
C8 C19 3.59(3) no .
C9 Cl1 3.597(13) no .
C9 C6 3.577(13) no 2_567
C18 Cl2 3.58(3) no .
C19 C7 3.57(3) no .
C19 C8 3.59(3) no .
Pt1 H14 3.1102 no .
Pt1 H14 3.1102 no 2_557
Br1 H2 2.9766 no .
Br1 H11 3.1426 no 2_557
Br1 H14 3.5414 no .
As1 H2 3.1247 no .
As1 H11 3.1281 no .
As1 H14 2.9376 no .
As1 H18 2.9616 no .
C1 H3 3.2372 no .
C1 H5 3.2534 no .
C1 H18 2.9188 no .
C2 H4 3.2093 no .
C2 H18 3.4904 no .
C3 H5 3.2314 no .
C4 H2 3.2095 no .
C5 H3 3.2387 no .
C5 H8 2.8831 no .
C6 H2 3.2576 no .
C6 H4 3.2259 no .
C6 H8 2.7596 no .
C6 H18 3.3131 no .
C7 H5 2.7647 no .
C7 H9 3.2365 no .
C7 H11 3.2706 no .
C7 H18 3.4987 no .
C8 H5 2.8871 no .
C8 H10 3.2045 no .
C9 H11 3.2605 no .
C10 H8 3.2105 no .
C11 H9 3.2549 no .
C12 H8 3.2508 no .
C12 H10 3.2177 no .
C12 H18 3.2872 no .
C13 H15 3.2246 no .
C13 H17 3.2341 no .
C14 H16 3.2412 no .
C14 H18 3.2329 no .
C15 H17 3.1916 no .
C16 H14 3.2334 no .
C16 H18 3.2473 no .
C17 H15 3.1947 no .
C18 H14 3.2353 no .
C18 H16 3.2483 no .
H2 H3 2.3380 no .
H3 H4 2.2865 no .
H4 H5 2.2870 no .
H5 H8 2.3838 no .
H8 H9 2.2816 no .
H9 H10 2.2920 no .
H10 H11 2.3393 no .
H14 H15 2.3236 no .
H15 H16 2.2789 no .
H16 H17 2.3101 no .
H17 H18 2.3145 no .
Br1 H5 3.3822 no 1_545
Br1 H8 3.0228 no 1_545
Br1 H16 3.4370 no 1_455
Cl1 H4 3.0718 no 2_566
Cl1 H8 3.1288 no .
Cl1 H10 3.2690 no 2_667
Cl1 H11 3.0743 no 2_667
Cl1 H15 3.2187 no 1_565
Cl1 H18 3.2905 no .
Cl2 H4 3.0160 no 2_566
Cl2 H5 3.2422 no 2_566
Cl2 H18 2.7184 no .
C2 H2 3.2323 no 2_556
C2 H16 3.0189 no 1_455
C3 H2 3.3118 no 2_556
C3 H16 3.3679 no 1_455
C3 H17 3.1236 no 1_455
C4 H17 3.3640 no 1_455
C6 H9 3.5922 no 2_567
C9 H14 3.4702 no 1_565
C12 H8 3.5151 no 2_567
C13 H3 3.2352 no 2_556
C14 H3 3.5150 no 2_556
C14 H15 3.3131 no 2_657
C15 H9 3.5305 no 2_667
C15 H14 3.2521 no 2_657
C16 H3 3.5873 no 2_556
C16 H9 3.3136 no 2_667
C16 H17 3.5783 no 2_656
C17 H3 3.3165 no 2_556
C17 H9 3.4551 no 2_667
C17 H10 3.0482 no 2_667
C17 H17 3.5943 no 2_656
C18 H3 3.1356 no 2_556
C18 H10 2.9880 no 2_667
C19 H4 2.8985 no 2_566
C19 H10 3.3376 no 2_667
C19 H11 3.4349 no 2_667
C19 H18 3.0289 no .
C20 H4 3.3747 no 2_566
C20 H18 3.4320 no .
C21 H4 3.5731 no 2_566
C21 H10 3.4562 no 2_667
C21 H11 2.9608 no 2_667
C21 H15 3.2421 no 1_565
C21 H16 3.5587 no 1_565
C22 H4 2.8765 no 2_566
C22 H18 2.8083 no .
C23 H4 3.1395 no 2_566
C23 H10 3.4857 no 2_667
C23 H11 3.4905 no 2_667
C23 H18 3.5243 no .
H2 C2 3.2323 no 2_556
H2 C3 3.3118 no 2_556
H2 H2 2.9379 no 2_556
H2 H3 3.0707 no 2_556
H2 H16 2.8091 no 1_455
H3 C13 3.2352 no 2_556
H3 C14 3.5150 no 2_556
H3 C16 3.5873 no 2_556
H3 C17 3.3165 no 2_556
H3 C18 3.1356 no 2_556
H3 H2 3.0707 no 2_556
H3 H16 3.4370 no 1_455
H3 H17 3.1217 no 1_455
H3 H18 3.4722 no 2_556
H4 Cl1 3.0718 no 2_566
H4 Cl2 3.0160 no 2_566
H4 C19 2.8985 no 2_566
H4 C20 3.3747 no 2_566
H4 C21 3.5731 no 2_566
H4 C22 2.8765 no 2_566
H4 C23 3.1395 no 2_566
H4 H5 3.2134 no 2_566
H4 H17 3.4948 no 1_455
H5 Br1 3.3822 no 1_565
H5 Cl2 3.2422 no 2_566
H5 H4 3.2134 no 2_566
H8 Br1 3.0228 no 1_565
H8 Cl1 3.1288 no .
H8 C12 3.5151 no 2_567
H8 H14 3.2834 no 1_565
H9 C6 3.5922 no 2_567
H9 C15 3.5305 no 2_667
H9 C16 3.3136 no 2_667
H9 C17 3.4551 no 2_667
H9 H14 2.7760 no 1_565
H9 H16 3.5648 no 2_667
H10 Cl1 3.2690 no 2_667
H10 C17 3.0482 no 2_667
H10 C18 2.9880 no 2_667
H10 C19 3.3376 no 2_667
H10 C21 3.4562 no 2_667
H10 C23 3.4857 no 2_667
H10 H17 3.0730 no 2_667
H10 H18 2.9785 no 2_667
H11 Cl1 3.0743 no 2_667
H11 C19 3.4349 no 2_667
H11 C21 2.9608 no 2_667
H11 C23 3.4905 no 2_667
H11 H15 3.0006 no 2_657
H14 C9 3.4702 no 1_545
H14 C15 3.2521 no 2_657
H14 H8 3.2834 no 1_545
H14 H9 2.7760 no 1_545
H14 H15 2.9704 no 2_657
H15 Cl1 3.2187 no 1_545
H15 C14 3.3131 no 2_657
H15 C21 3.2421 no 1_545
H15 H11 3.0006 no 2_657
H15 H14 2.9704 no 2_657
H16 Br1 3.4370 no 1_655
H16 C2 3.0189 no 1_655
H16 C3 3.3679 no 1_655
H16 C21 3.5587 no 1_545
H16 H2 2.8091 no 1_655
H16 H3 3.4370 no 1_655
H16 H9 3.5648 no 2_667
H16 H17 3.3838 no 2_656
H17 C3 3.1236 no 1_655
H17 C4 3.3640 no 1_655
H17 C16 3.5783 no 2_656
H17 C17 3.5943 no 2_656
H17 H3 3.1217 no 1_655
H17 H4 3.4948 no 1_655
H17 H10 3.0730 no 2_667
H17 H16 3.3838 no 2_656
H17 H17 3.4137 no 2_656
H18 Cl1 3.2905 no .
H18 Cl2 2.7184 no .
H18 C19 3.0289 no .
H18 C20 3.4320 no .
H18 C22 2.8083 no .
H18 C23 3.5243 no .
H18 H3 3.4722 no 2_556
H18 H10 2.9785 no 2_667
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Pt1 As1 C1 C2 -59.8(6) no . . .
Pt1 As1 C1 C6 120.9(3) no . . .
Pt1 As1 C12 C7 -120.2(3) no . . .
Pt1 As1 C12 C11 58.3(6) no . . .
Pt1 As1 C13 C14 -14.9(4) no . . .
Pt1 As1 C13 C18 168.4(3) no . . .
C1 As1 C12 C7 5.6(4) no . . .
C1 As1 C12 C11 -175.9(5) no . . .
C12 As1 C1 C2 174.0(5) no . . .
C12 As1 C1 C6 -5.3(4) no . . .
C1 As1 C13 C14 -148.1(3) no . . .
C1 As1 C13 C18 35.3(4) no . . .
C13 As1 C1 C2 68.4(5) no . . .
C13 As1 C1 C6 -110.9(4) no . . .
C12 As1 C13 C14 118.9(4) no . . .
C12 As1 C13 C18 -57.7(4) no . . .
C13 As1 C12 C7 111.2(4) no . . .
C13 As1 C12 C11 -70.3(5) no . . .
C21 Cl1 C22 Cl2 -172(4) no . . .
C21 Cl1 C22 C20 -3(5) no . . .
C21 Cl1 C22 C23 -0.3(12) no . . .
C22 Cl1 C21 C19 -1.5(14) no . . .
C22 Cl1 C21 C20 1(4) no . . 2_666
C22 Cl1 C21 C23 0.4(17) no . . .
C21 Cl1 C23 C19 177(3) no . . .
C21 Cl1 C23 C20 -179(4) no . . .
C21 Cl1 C23 C20 -0(2) no . . 2_666
C21 Cl1 C23 C21 0.0(17) no . . .
C21 Cl1 C23 C22 179(3) no . . .
C23 Cl1 C21 C19 -2(2) no . . .
C23 Cl1 C21 C20 0(4) no . . 2_666
C23 Cl1 C21 C23 0.0(18) no . . .
C22 Cl1 C23 C19 -2(2) no . . .
C22 Cl1 C23 C20 1.3(18) no . . .
C22 Cl1 C23 C20 -180(4) no . . 2_666
C22 Cl1 C23 C21 -179(3) no . . .
C22 Cl1 C23 C22 0.0(17) no . . .
C23 Cl1 C22 Cl2 -172(5) no . . .
C23 Cl1 C22 C20 -3(4) no . . .
C23 Cl1 C22 C23 0.0(13) no . . .
C19 Cl2 C20 C21 -178(3) no . . 2_666
C19 Cl2 C20 C22 2.4(9) no . . .
C19 Cl2 C20 C23 -2.1(9) no . . .
C20 Cl2 C19 C21 4.9(18) no . . .
C20 Cl2 C19 C22 -4.6(17) no . . .
C20 Cl2 C19 C23 3.3(15) no . . .
C19 Cl2 C22 Cl1 -0(2) no . . .
C19 Cl2 C22 C19 0.0(17) no . . .
C19 Cl2 C22 C20 -174(6) no . . .
C22 Cl2 C19 C21 9(5) no . . .
C22 Cl2 C19 C22 0(5) no . . .
C22 Cl2 C19 C23 8(5) no . . .
C20 Cl2 C22 Cl1 174(5) no . . .
C20 Cl2 C22 C19 174(6) no . . .
C20 Cl2 C22 C20 0.0(7) no . . .
C22 Cl2 C20 C21 179(4) no . . 2_666
C22 Cl2 C20 C22 0(2) no . . .
C22 Cl2 C20 C23 -4(3) no . . .
As1 C1 C2 C3 -178.0(4) no . . .
As1 C1 C6 C5 179.8(4) no . . .
As1 C1 C6 C7 4.0(7) no . . .
C2 C1 C6 C5 0.4(9) no . . .
C2 C1 C6 C7 -175.4(5) no . . .
C6 C1 C2 C3 1.3(10) no . . .
C1 C2 C3 C4 -2.0(11) no . . .
C2 C3 C4 C5 0.9(13) no . . .
C3 C4 C5 C6 0.7(13) no . . .
C4 C5 C6 C1 -1.4(11) no . . .
C4 C5 C6 C7 173.8(7) no . . .
C1 C6 C7 C8 177.2(6) no . . .
C1 C6 C7 C12 0.4(9) no . . .
C5 C6 C7 C8 1.8(12) no . . .
C5 C6 C7 C12 -175.0(7) no . . .
C6 C7 C8 C9 -176.9(7) no . . .
C6 C7 C12 As1 -4.6(8) no . . .
C6 C7 C12 C11 176.8(5) no . . .
C8 C7 C12 As1 178.4(6) no . . .
C8 C7 C12 C11 -0.3(10) no . . .
C12 C7 C8 C9 -0.2(11) no . . .
C7 C8 C9 C10 1.9(14) no . . .
C8 C9 C10 C11 -3.2(15) no . . .
C9 C10 C11 C12 2.7(13) no . . .
C10 C11 C12 As1 -179.3(6) no . . .
C10 C11 C12 C7 -1.0(11) no . . .
As1 C13 C14 C15 -177.5(4) no . . .
As1 C13 C18 C17 177.4(3) no . . .
C14 C13 C18 C17 0.8(8) no . . .
C18 C13 C14 C15 -0.9(9) no . . .
C13 C14 C15 C16 0.2(12) no . . .
C14 C15 C16 C17 0.6(12) no . . .
C15 C16 C17 C18 -0.7(12) no . . .
C16 C17 C18 C13 0.0(10) no . . .
Cl2 C19 C21 Cl1 174(4) no . . .
Cl2 C19 C21 C20 -5(4) no . . 2_666
Cl2 C19 C21 C23 -3(2) no . . .
Cl2 C19 C22 Cl2 0.0(18) no . . .
Cl2 C19 C22 C20 170(10) no . . .
Cl2 C19 C22 C23 171(5) no . . .
Cl2 C19 C23 Cl1 174(4) no . . .
Cl2 C19 C23 C20 -3.0(17) no . . .
Cl2 C19 C23 C21 177(2) no . . .
Cl2 C19 C23 C22 -3.4(9) no . . .
C21 C19 C22 Cl2 -172(4) no . . .
C21 C19 C22 C20 -1(6) no . . .
C21 C19 C22 C23 -0.2(13) no . . .
C22 C19 C21 Cl1 178(4) no . . .
C22 C19 C21 C20 -1(4) no . . 2_666
C22 C19 C21 C23 0(2) no . . .
C21 C19 C23 Cl1 -3(6) no . . .
C21 C19 C23 C20 180(4) no . . .
C21 C19 C23 C21 0.0(18) no . . .
C21 C19 C23 C22 180(3) no . . .
C23 C19 C21 Cl1 177(5) no . . .
C23 C19 C21 C20 -1(3) no . . 2_666
C23 C19 C21 C23 0(3) no . . .
C22 C19 C23 Cl1 177(5) no . . .
C22 C19 C23 C20 0(2) no . . .
C22 C19 C23 C21 -180(3) no . . .
C22 C19 C23 C22 -0(2) no . . .
C23 C19 C22 Cl2 -171(5) no . . .
C23 C19 C22 C20 -1(5) no . . .
C23 C19 C22 C23 0.0(13) no . . .
Cl2 C20 C21 Cl1 175(3) no . 2_666 2_666
Cl2 C20 C21 C19 174(2) no . 2_666 2_666
Cl2 C20 C21 C23 175(3) no . 2_666 2_666
Cl2 C20 C22 Cl1 -171(7) no . . .
Cl2 C20 C22 Cl2 0.0(14) no . . .
Cl2 C20 C22 C19 -173(7) no . . .
Cl2 C20 C22 C23 -174(4) no . . .
Cl2 C20 C23 Cl1 3(2) no . . .
Cl2 C20 C23 C19 4.1(19) no . . .
Cl2 C20 C23 C20 -176.7(15) no . . 2_666
Cl2 C20 C23 C21 -176(3) no . . .
Cl2 C20 C23 C22 4.6(13) no . . .
C21 C20 C23 Cl1 180(2) no 2_666 . .
C21 C20 C23 C19 -179(2) no 2_666 . .
C21 C20 C23 C20 0(3) no 2_666 . 2_666
C21 C20 C23 C21 1(5) no 2_666 . .
C21 C20 C23 C22 -178(2) no 2_666 . .
C23 C20 C21 Cl1 -1(6) no . 2_666 2_666
C23 C20 C21 C19 -1(4) no . 2_666 2_666
C23 C20 C21 C23 -1(3) no . 2_666 2_666
C21 C20 C23 Cl1 -0(3) no 2_666 2_666 2_666
C21 C20 C23 C20 -179(3) no 2_666 2_666 2_666
C21 C20 C23 C21 0(2) no 2_666 2_666 2_666
C21 C20 C23 C22 179(4) no 2_666 2_666 2_666
C23 C20 C21 Cl1 0(3) no 2_666 2_666 2_666
C23 C20 C21 C19 -0.8(18) no 2_666 2_666 2_666
C23 C20 C21 C23 0.0(15) no 2_666 2_666 2_666
C22 C20 C23 Cl1 -2(3) no . . .
C22 C20 C23 C19 -1(3) no . . .
C22 C20 C23 C20 179(3) no . . 2_666
C22 C20 C23 C21 179(5) no . . .
C22 C20 C23 C22 0(2) no . . .
C23 C20 C22 Cl1 2(4) no . . .
C23 C20 C22 Cl2 174(4) no . . .
C23 C20 C22 C19 1(4) no . . .
C23 C20 C22 C23 -0.0(11) no . . .
C22 C20 C23 Cl1 178(3) no . 2_666 2_666
C22 C20 C23 C20 -1(3) no . 2_666 2_666
C22 C20 C23 C21 178(3) no . 2_666 2_666
C22 C20 C23 C22 -3(5) no . 2_666 2_666
C23 C20 C22 Cl1 4(7) no 2_666 . .
C23 C20 C22 Cl2 175(2) no 2_666 . .
C23 C20 C22 C19 2(7) no 2_666 . .
C23 C20 C22 C23 2(4) no 2_666 . .
C23 C20 C23 Cl1 179(3) no . 2_666 2_666
C23 C20 C23 C20 0.0(12) no . 2_666 2_666
C23 C20 C23 C21 179.4(18) no . 2_666 2_666
C23 C20 C23 C22 -1(3) no . 2_666 2_666
C23 C20 C23 Cl1 179.4(19) no 2_666 . .
C23 C20 C23 C19 -179.2(18) no 2_666 . .
C23 C20 C23 C20 0.0(15) no 2_666 . 2_666
C23 C20 C23 C21 1(4) no 2_666 . .
C23 C20 C23 C22 -178.7(16) no 2_666 . .
Cl1 C21 C23 Cl1 0.0(3) no . . .
Cl1 C21 C23 C19 -1.1(13) no . . .
Cl1 C21 C23 C20 179(5) no . . .
Cl1 C21 C23 C20 179.9(17) no . . 2_666
C19 C21 C23 Cl1 1.1(19) no . . .
C19 C21 C23 C19 0.0(15) no . . .
C19 C21 C23 C20 -180(6) no . . .
C19 C21 C23 C20 -179(3) no . . 2_666
C20 C21 C23 Cl1 -179.9(18) no 2_666 . .
C20 C21 C23 C19 179(2) no 2_666 . .
C20 C21 C23 C20 -1(5) no 2_666 . .
C20 C21 C23 C20 0.0(8) no 2_666 . 2_666
Cl1 C22 C23 Cl1 0.0(4) no . . .
Cl1 C22 C23 C19 1.0(8) no . . .
Cl1 C22 C23 C20 -178(2) no . . .
Cl1 C22 C23 C20 180(4) no . . 2_666
C19 C22 C23 Cl1 -1.0(17) no . . .
C19 C22 C23 C19 0.0(16) no . . .
C19 C22 C23 C20 -179(3) no . . .
C19 C22 C23 C20 179(4) no . . 2_666
C20 C22 C23 Cl1 178(2) no . . .
C20 C22 C23 C19 179(3) no . . .
C20 C22 C23 C20 0.0(7) no . . .
C20 C22 C23 C20 -2(5) no . . 2_666
