#------------------------------------------------------------------------------
#$Date: 2020-12-10 05:37:05 +0200 (Thu, 10 Dec 2020) $
#$Revision: 259733 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/17/7241743.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_7241743
loop_
_publ_author_name
'Shilov, Gennadii V.'
'Zhilyaeva, Elena I.'
'Flakina, Alexandra M.'
'Aldoshin, Sergey M.'
'Konarev, Dmitri V.'
'Lyubovskii, Rustem B.'
'Lyubovskaya, Rimma N.'
_publ_section_title
;
 Phase transformations of iodine-containing dual-layered conductor
 θ-(ET)4CdI4(PhCl) upon cooling
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              8054
_journal_page_last               8062
_journal_paper_doi               10.1039/D0CE01375G
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C46 H37 Cd Cl I4 S32'
_chemical_formula_weight         2271.13
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-09-07 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.20
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6448(9)
_cell_length_b                   76.1320(12)
_cell_length_c                   9.7076(10)
_cell_measurement_reflns_used    10710
_cell_measurement_temperature    185(1)
_cell_measurement_theta_max      31.8629
_cell_measurement_theta_min      2.8114
_cell_volume                     7128.0(10)
_computing_cell_refinement
'CrysAlisPro 1.171.36.20 (Agilent Technologies, 2012)'
_computing_data_collection
'CrysAlisPro 1.171.36.20 (Agilent Technologies, 2012)'
_computing_data_reduction
'CrysAlisPro 1.171.36.20 (Agilent Technologies, 2012)'
_computing_molecular_graphics    'SHELXTL Ver. 5.1'
_computing_publication_material  'SHELXTL Ver. 5.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      185.01(10)
_diffrn_detector_area_resol_mean 16.2060
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.1664
_diffrn_reflns_av_unetI/netI     0.1030
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       75
_diffrn_reflns_limit_k_min       -102
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            31207
_diffrn_reflns_theta_full        28.57
_diffrn_reflns_theta_max         28.57
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    3.050
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.116
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4408
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.608
_refine_diff_density_min         -3.650
_refine_diff_density_rms         0.382
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         9065
_refine_ls_number_restraints     258
_refine_ls_restrained_S_all      1.257
_refine_ls_R_factor_all          0.1493
_refine_ls_R_factor_gt           0.1263
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1703P)²+80.8780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3201
_refine_ls_wR_factor_ref         0.3429
_reflns_number_gt                6217
_reflns_number_total             9065
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ce01375g1.cif
_cod_data_source_block           af408_185m
_cod_original_sg_symbol_H-M      I2/a
_cod_database_code               7241743
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.7500 0.125004(15) 1.0000 0.0393(5) Uani 0.927(6) 2 d SPU . 1
I1 I 0.52214(16) 0.146435(13) 0.9615(2) 0.0654(5) Uani 0.927(6) 1 d PU . 1
I2 I 0.71522(18) 0.103550(13) 1.22628(16) 0.0650(5) Uani 0.927(6) 1 d PU . 1
Cd2 Cd 0.709(3) 0.1255(3) 0.937(3) 0.030(6) Uani 0.036(3) 1 d PU . 2
I3 I 0.909(3) 0.1466(3) 1.002(2) 0.039(6) Uani 0.036(3) 1 d PU . 2
I4 I 0.7457(19) 0.1045(2) 0.720(3) 0.024(4) Uani 0.036(3) 1 d PU . 2
I5 I 0.637(4) 0.1041(5) 0.1692 0.072(10) Uani 0.036(3) 1 d PU . 2
I6 I 0.475(3) 0.1453(3) 1.008(2) 0.028(5) Uani 0.036(3) 1 d PU . 2
S1 S 0.8942(4) 0.28861(4) 1.6101(4) 0.0486(8) Uani 1 1 d U . .
S2 S 0.8711(3) 0.25023(3) 1.5926(4) 0.0446(7) Uani 1 1 d U . .
S3 S 0.6309(3) 0.20782(3) 1.4048(4) 0.0455(7) Uani 1 1 d U . .
S4 S 0.6141(4) 0.16923(4) 1.3806(4) 0.0538(8) Uani 1 1 d U . .
S5 S 0.3689(3) 0.22860(3) 1.1589(4) 0.0439(7) Uani 1 1 d U . .
S6 S 0.3904(3) 0.19026(4) 1.1412(4) 0.0447(7) Uani 1 1 d U . .
S7 S 0.1019(3) 0.19064(4) 1.3595(4) 0.0488(8) Uani 1 1 d U . .
S8 S 0.1324(3) 0.22900(4) 1.3459(4) 0.0451(7) Uani 1 1 d U . .
S9 S 0.6407(4) 0.03865(4) 1.1438(4) 0.0511(8) Uani 1 1 d U . .
S10 S 0.6584(4) 0.00029(4) 1.1207(4) 0.0507(8) Uani 1 1 d U . .
S11 S 0.6567(4) -0.04218(4) 1.1194(4) 0.0519(8) Uani 1 1 d U . .
S12 S 0.6326(5) -0.08072(4) 1.1370(4) 0.0604(9) Uani 1 1 d U . .
S13 S 1.0943(4) 0.02101(4) 1.6184(4) 0.0490(8) Uani 1 1 d U . .
S14 S 1.1077(4) 0.05940(4) 1.6491(4) 0.0517(8) Uani 1 1 d DU . .
S15 S 0.8919(4) 0.05980(4) 1.3595(3) 0.0481(7) Uani 1 1 d DU . .
S16 S 0.9095(4) 0.02138(4) 1.3803(3) 0.0476(8) Uani 1 1 d U . .
C1 C 0.7500 0.2197(2) 1.5000 0.039(3) Uani 1 2 d SU . .
C2 C 0.7500 0.2383(2) 1.5000 0.042(4) Uani 1 2 d SU . .
C3 C 0.8050(11) 0.27081(14) 1.5426(11) 0.034(2) Uani 1 1 d U . .
C4 C 0.7780(12) 0.30627(16) 1.5732(13) 0.042(2) Uani 1 1 d U . .
H4A H 0.7005 0.3057 1.6365 0.050 Uiso 1 1 calc R . .
H4B H 0.8257 0.3173 1.5896 0.050 Uiso 1 1 calc R . .
C5 C 0.6995(12) 0.18736(16) 1.4547(12) 0.038(2) Uani 1 1 d U . .
C6 C 0.7315(17) 0.1514(2) 1.4244(17) 0.061(4) Uani 1 1 d U . .
H6A H 0.6884 0.1403 1.4008 0.073 Uiso 1 1 calc R . .
H6B H 0.8156 0.1525 1.3705 0.073 Uiso 1 1 calc R . .
C7 C 0.1940(12) 0.20826(17) 1.2916(13) 0.042(2) Uani 1 1 d U . .
C8 C 0.3028(12) 0.20804(15) 1.2093(12) 0.037(2) Uani 1 1 d U . .
C9 C 0.2511(12) 0.24121(16) 1.2519(13) 0.040(2) Uani 1 1 d U . .
C10 C 0.2698(16) 0.1726(2) 1.1831(17) 0.060(3) Uani 1 1 d U . .
H10A H 0.1913 0.1733 1.1205 0.072 Uiso 1 1 calc R . .
H10B H 0.3155 0.1615 1.1673 0.072 Uiso 1 1 calc R . .
C11 C 0.2186(18) 0.17288(17) 1.3221(19) 0.064(4) Uani 1 1 d . . .
H11A H 0.2970 0.1736 1.3847 0.076 Uiso 1 1 calc R . .
H11B H 0.1714 0.1619 1.3400 0.076 Uiso 1 1 calc R . .
C12 C 0.7500 -0.0118(2) 1.0000 0.043(4) Uani 1 2 d SU . .
C13 C 0.7500 -0.0299(2) 1.0000 0.044(4) Uani 1 2 d S . .
C14 C 0.7081(12) 0.02086(15) 1.0561(13) 0.039(2) Uani 1 1 d U . .
C15 C 0.6768(13) 0.05658(14) 1.0273(14) 0.043(3) Uani 1 1 d . . .
H15A H 0.6128 0.0560 0.9502 0.052 Uiso 1 1 calc R . .
H15B H 0.6603 0.0676 1.0748 0.052 Uiso 1 1 calc R . .
C16 C 0.7069(14) -0.06250(13) 1.0518(15) 0.051(3) Uani 1 1 d . . .
C17 C 0.6741(18) -0.0985(3) 1.0213(19) 0.069(4) Uani 1 1 d U . .
H17A H 0.6527 -0.1095 1.0658 0.083 Uiso 1 1 calc R . .
H17B H 0.6164 -0.0975 0.9395 0.083 Uiso 1 1 calc R . .
C18 C 1.0396(14) 0.04164(14) 1.5552(13) 0.043(3) Uani 1 1 d . A .
C19 C 0.9611(14) 0.04182(13) 1.4473(13) 0.043(3) Uani 1 1 d . A .
C20 C 1.0003(13) 0.00889(16) 1.4986(12) 0.041(2) Uani 1 1 d U . .
C21 C 1.0785(16) 0.0768(2) 1.5301(17) 0.045(4) Uani 0.738(18) 1 d PDU A 1
H21A H 1.0995 0.0880 1.5739 0.054 Uiso 0.738(18) 1 calc PR A 1
H21B H 1.1395 0.0755 1.4515 0.054 Uiso 0.738(18) 1 calc PR A 1
C22 C 0.9267(16) 0.0768(2) 1.4811(17) 0.046(4) Uani 0.738(18) 1 d PDU A 1
H22A H 0.9053 0.0880 1.4396 0.055 Uiso 0.738(18) 1 calc PR A 1
H22B H 0.8666 0.0753 1.5601 0.055 Uiso 0.738(18) 1 calc PR A 1
C21' C 1.004(5) 0.0763(5) 1.580(4) 0.045(4) Uani 0.262(18) 1 d PD A 2
H21C H 0.9097 0.0748 1.6107 0.054 Uiso 0.262(18) 1 calc PR A 2
H21D H 1.0378 0.0875 1.6130 0.054 Uiso 0.262(18) 1 calc PR A 2
C22' C 1.007(4) 0.0763(5) 1.421(4) 0.046(4) Uani 0.262(18) 1 d PD A 2
H22C H 1.1001 0.0739 1.3886 0.055 Uiso 0.262(18) 1 calc PR A 2
H22D H 0.9784 0.0877 1.3863 0.055 Uiso 0.262(18) 1 calc PR A 2
Cl1 Cl 0.3775 0.1277 1.2786 0.077 Uiso 0.25 1 d P . 1
C23 C 0.2921 0.1255 1.4236 0.077 Uiso 0.25 1 d P . 1
C24 C 0.3452 0.1245 1.5567 0.077 Uiso 0.25 1 d P . 1
H24A H 0.4437 0.1244 1.5714 0.093 Uiso 0.25 1 d P B 1
C25 C 0.2557 0.1237 1.6685 0.077 Uiso 0.25 1 d P . 1
H25A H 0.2924 0.1231 1.7604 0.093 Uiso 0.25 1 d P C 1
C26 C 0.1131 0.1239 1.6472 0.077 Uiso 0.25 1 d P . 1
H26A H 0.0513 0.1234 1.7244 0.093 Uiso 0.25 1 d P D 1
C27 C 0.0600 0.1249 1.5141 0.077 Uiso 0.25 1 d P . 1
H27A H -0.0385 0.1250 1.4994 0.093 Uiso 0.25 1 d P E 1
C28 C 0.1495 0.1257 1.4023 0.077 Uiso 0.25 1 d P . 1
H28A H 0.1128 0.1264 1.3104 0.093 Uiso 0.25 1 d P F 1
Cl2 Cl 0.4630 0.1228 1.6197 0.092 Uiso 0.25 1 d P . 2
C29 C 0.3209 0.1245 1.5378 0.092 Uiso 0.25 1 d P . 2
C30 C 0.3485 0.1257 1.3977 0.092 Uiso 0.25 1 d P . 2
H30A H 0.4426 0.1262 1.3661 0.110 Uiso 0.25 1 d P G 2
31 C 0.2398 0.1262 1.3034 0.092 Uiso 0.25 1 d P . 2
H31A H 0.2589 0.1271 1.2066 0.110 Uiso 0.25 1 d P H 2
C32 C 0.1035 0.1255 1.3491 0.092 Uiso 0.25 1 d P . 2
H32A H 0.0285 0.1259 1.2840 0.110 Uiso 0.25 1 d P I 2
C33 C 0.0759 0.1243 1.4893 0.092 Uiso 0.25 1 d P . 2
H33A H -0.0182 0.1238 1.5209 0.110 Uiso 0.25 1 d P J 2
C34 C 0.1846 0.1238 1.5836 0.092 Uiso 0.25 1 d P . 2
H34A H 0.1655 0.1230 1.6804 0.110 Uiso 0.25 1 d P K 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
Cl Cl 0.1484 0.1585 '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
I2 Cd1 I2 107.39(7) . 2_657 ?
I2 Cd1 I1 109.94(5) . 2_657 ?
I2 Cd1 I1 111.01(5) 2_657 2_657 ?
I2 Cd1 I1 111.01(5) . . ?
I2 Cd1 I1 109.94(5) 2_657 . ?
I1 Cd1 I1 107.57(7) 2_657 . ?
Cd2 Cd2 I3 93.2(17) 2_657 2_657 ?
Cd2 Cd2 I5 91.6(17) 2_657 2_656 ?
I3 Cd2 I5 169.7(15) 2_657 2_656 ?
Cd2 Cd2 I3 52.7(12) 2_657 . ?
I3 Cd2 I3 82.0(15) 2_657 . ?
I5 Cd2 I3 93.7(13) 2_656 . ?
Cd2 Cd2 I4 126.3(16) 2_657 . ?
I3 Cd2 I4 140.4(17) 2_657 . ?
I5 Cd2 I4 35.1(9) 2_656 . ?
I3 Cd2 I4 117.6(11) . . ?
Cd2 Cd2 I6 103.2(18) 2_657 . ?
I3 Cd2 I6 20.3(10) 2_657 . ?
I5 Cd2 I6 162.8(16) 2_656 . ?
I3 Cd2 I6 102.1(10) . . ?
I4 Cd2 I6 128.6(12) . . ?
Cd2 Cd2 I5 57.9(14) 2_657 1_556 ?
I3 Cd2 I5 94.6(13) 2_657 1_556 ?
I5 Cd2 I5 95.7(15) 2_656 1_556 ?
I3 Cd2 I5 110.1(13) . 1_556 ?
I4 Cd2 I5 108.1(10) . 1_556 ?
I6 Cd2 I5 85.1(11) . 1_556 ?
I6 I3 Cd2 120(2) 2_657 2_657 ?
I6 I3 Cd2 131.7(19) 2_657 . ?
Cd2 I3 Cd2 34.2(17) 2_657 . ?
I6 I3 I3 173(2) 2_657 2_657 ?
Cd2 I3 I3 56.4(11) 2_657 2_657 ?
Cd2 I3 I3 41.6(7) . 2_657 ?
I5 I4 Cd2 64.3(15) 2_656 . ?
I4 I5 Cd2 80.6(19) 2_656 2_656 ?
I4 I5 Cd2 111(2) 2_656 1_554 ?
Cd2 I5 Cd2 30.4(13) 2_656 1_554 ?
I3 I6 Cd2 39.3(15) 2_657 . ?
C3 S1 C4 101.7(6) . . ?
C2 S2 C3 94.6(6) . . ?
C1 S3 C5 93.9(7) . . ?
C5 S4 C6 101.5(7) . . ?
C9 S5 C8 96.2(6) . . ?
C8 S6 C10 100.2(7) . . ?
C7 S7 C11 100.5(7) . . ?
C9 S8 C7 95.6(6) . . ?
C14 S9 C15 102.1(6) . . ?
C12 S10 C14 95.3(7) . . ?
C13 S11 C16 94.6(7) . . ?
C16 S12 C17 101.9(8) . . ?
C20 S13 C18 94.9(6) . . ?
C18 S14 C21' 98.8(16) . . ?
C18 S14 C21 100.3(7) . . ?
C21' S14 C21 28.2(15) . . ?
C19 S15 C22' 98.8(16) . . ?
C19 S15 C22 100.1(7) . . ?
C22' S15 C22 31.7(14) . . ?
C20 S16 C19 95.7(6) . . ?
C2 C1 S3 121.6(5) . 2_658 ?
C2 C1 S3 121.6(5) . . ?
S3 C1 S3 116.8(10) 2_658 . ?
C1 C2 S2 121.7(5) . . ?
C1 C2 S2 121.7(5) . 2_658 ?
S2 C2 S2 116.7(10) . 2_658 ?
C3 C3 S1 128.6(4) 2_658 . ?
C3 C3 S2 117.0(4) 2_658 . ?
S1 C3 S2 114.4(6) . . ?
C4 C4 S1 114.1(7) 2_658 . ?
C5 C5 S3 117.5(4) 2_658 . ?
C5 C5 S4 128.3(4) 2_658 . ?
S3 C5 S4 114.0(7) . . ?
C6 C6 S4 111.9(10) 2_658 . ?
C8 C7 S7 128.8(10) . . ?
C8 C7 S8 117.4(9) . . ?
S7 C7 S8 113.8(7) . . ?
C7 C8 S6 129.2(10) . . ?
C7 C8 S5 116.5(9) . . ?
S6 C8 S5 114.4(6) . . ?
C9 C9 S5 123.1(13) 7_557 . ?
C9 C9 S8 122.6(13) 7_557 . ?
S5 C9 S8 114.2(7) . . ?
C11 C10 S6 114.9(11) . . ?
C10 C11 S7 114.6(12) . . ?
C13 C12 S10 122.1(5) . 2_657 ?
C13 C12 S10 122.1(5) . . ?
S10 C12 S10 115.8(10) 2_657 . ?
C12 C13 S11 122.4(4) . . ?
C12 C13 S11 122.4(4) . 2_657 ?
S11 C13 S11 115.2(9) . 2_657 ?
C14 C14 S9 128.4(4) 2_657 . ?
C14 C14 S10 116.8(4) 2_657 . ?
S9 C14 S10 114.8(7) . . ?
C15 C15 S9 113.7(8) 2_657 . ?
C16 C16 S11 117.8(5) 2_657 . ?
C16 C16 S12 128.3(4) 2_657 . ?
S11 C16 S12 113.9(8) . . ?
C17 C17 S12 112.6(12) 2_657 . ?
C19 C18 S13 117.7(8) . . ?
C19 C18 S14 129.1(9) . . ?
S13 C18 S14 113.2(8) . . ?
C18 C19 S15 128.9(9) . . ?
C18 C19 S16 117.1(8) . . ?
S15 C19 S16 114.0(8) . . ?
C20 C20 S16 124.1(13) 5_758 . ?
C20 C20 S13 121.4(13) 5_758 . ?
S16 C20 S13 114.5(7) . . ?
C22 C21 S14 110.2(11) . . ?
C21 C22 S15 112.6(11) . . ?
C22' C21' S14 112(3) . . ?
C21' C22' S15 109(3) . . ?
C26 Cl1 C25 71.9 2_558 2_558 ?
C26 Cl1 C23 39.5 2_558 . ?
C25 Cl1 C23 37.8 2_558 . ?
C26 Cl1 C27 18.4 2_558 2_558 ?
C25 Cl1 C27 83.6 2_558 2_558 ?
C23 Cl1 C27 46.7 . 2_558 ?
C25 C23 C26 79.6 2_558 2_558 ?
C25 C23 C24 70.9 2_558 2_558 ?
C26 C23 C24 149.9 2_558 2_558 ?
C25 C23 C28 54.8 2_558 . ?
C26 C23 C28 134.4 2_558 . ?
C24 C23 C28 17.2 2_558 . ?
C25 C23 C24 168.0 2_558 . ?
C26 C23 C24 105.0 2_558 . ?
C24 C23 C24 103.1 2_558 . ?
C28 C23 C24 120.0 . . ?
C25 C23 C27 139.1 2_558 2_558 ?
C26 C23 C27 59.8 2_558 2_558 ?
C24 C23 C27 148.5 2_558 2_558 ?
C28 C23 C27 165.5 . 2_558 ?
C24 C23 C27 45.5 . 2_558 ?
C25 C23 Cl1 59.0 2_558 . ?
C26 C23 Cl1 25.5 2_558 . ?
C24 C23 Cl1 128.8 2_558 . ?
C28 C23 Cl1 111.7 . . ?
C24 C23 Cl1 128.1 . . ?
C27 C23 Cl1 82.7 2_558 . ?
C25 C23 C23 123.7 2_558 2_558 ?
C26 C23 C23 155.0 2_558 2_558 ?
C24 C23 C23 53.0 2_558 2_558 ?
C28 C23 C23 69.7 . 2_558 ?
C24 C23 C23 50.4 . 2_558 ?
C27 C23 C23 95.9 2_558 2_558 ?
Cl1 C23 C23 173.9 . 2_558 ?
C25 C23 C28 168.7 2_558 2_558 ?
C26 C23 C28 108.5 2_558 2_558 ?
C24 C23 C28 100.1 2_558 2_558 ?
C28 C23 C28 116.8 . 2_558 ?
C24 C23 C28 4.7 . 2_558 ?
C27 C23 C28 48.8 2_558 2_558 ?
Cl1 C23 C28 130.9 . 2_558 ?
C23 C23 C28 47.1 2_558 2_558 ?
C28 C24 C27 118.6 2_558 2_558 ?
C28 C24 C23 88.3 2_558 2_558 ?
C27 C24 C23 151.0 2_558 2_558 ?
C28 C24 C25 47.8 2_558 . ?
C27 C24 C25 165.5 2_558 . ?
C23 C24 C25 43.5 2_558 . ?
C28 C24 C23 159.1 2_558 . ?
C27 C24 C23 74.5 2_558 . ?
C23 C24 C23 76.6 2_558 . ?
C25 C24 C23 120.0 . . ?
C28 C24 C26 158.3 2_558 2_558 ?
C27 C24 C26 41.5 2_558 2_558 ?
C23 C24 C26 109.9 2_558 2_558 ?
C25 C24 C26 152.8 . 2_558 ?
C23 C24 C26 33.4 . 2_558 ?
C23 C25 C28 79.4 2_558 2_558 ?
C23 C25 C26 54.6 2_558 . ?
C28 C25 C26 134.0 2_558 . ?
C23 C25 C24 65.6 2_558 . ?
C28 C25 C24 15.2 2_558 . ?
C26 C25 C24 120.0 . . ?
C23 C25 Cl1 83.2 2_558 2_558 ?
C28 C25 Cl1 155.3 2_558 2_558 ?
C26 C25 Cl1 32.3 . 2_558 ?
C24 C25 Cl1 147.1 . 2_558 ?
Cl1 C26 C23 115.0 2_558 2_558 ?
Cl1 C26 C27 151.5 2_558 . ?
C23 C26 C27 74.4 2_558 . ?
Cl1 C26 C25 75.8 2_558 . ?
C23 C26 C25 45.8 2_558 . ?
C27 C26 C25 120.0 . . ?
Cl1 C26 C24 150.7 2_558 2_558 ?
C23 C26 C24 41.6 2_558 2_558 ?
C27 C26 C24 33.2 . 2_558 ?
C25 C26 C24 86.9 . 2_558 ?
C24 C27 C26 105.3 2_558 . ?
C24 C27 C28 15.0 2_558 . ?
C26 C27 C28 120.0 . . ?
C24 C27 C23 59.9 2_558 2_558 ?
C26 C27 C23 45.8 . 2_558 ?
C28 C27 C23 74.3 . 2_558 ?
C24 C27 Cl1 110.4 2_558 2_558 ?
C26 C27 Cl1 10.2 . 2_558 ?
C28 C27 Cl1 124.3 . 2_558 ?
C23 C27 Cl1 50.6 2_558 2_558 ?
C24 C28 C25 116.9 2_558 2_558 ?
C24 C28 C23 74.5 2_558 . ?
C25 C28 C23 45.8 2_558 . ?
C24 C28 C27 46.4 2_558 . ?
C25 C28 C27 162.5 2_558 . ?
C23 C28 C27 120.0 . . ?
C24 C28 C23 16.2 2_558 2_558 ?
C25 C28 C23 108.4 2_558 2_558 ?
C23 C28 C23 63.2 . 2_558 ?
C27 C28 C23 56.9 . 2_558 ?
C32 Cl2 C33 93.9 2_558 2_558 ?
C32 Cl2 C29 55.4 2_558 . ?
C33 Cl2 C29 40.3 2_558 . ?
C32 Cl2 31 10.1 2_558 2_558 ?
C33 Cl2 31 90.7 2_558 2_558 ?
C29 Cl2 31 50.8 . 2_558 ?
C33 C29 C34 77.5 2_558 2_558 ?
C33 C29 C32 71.4 2_558 2_558 ?
C34 C29 C32 148.9 2_558 2_558 ?
C33 C29 C30 64.1 2_558 . ?
C34 C29 C30 15.1 2_558 . ?
C32 C29 C30 134.8 2_558 . ?
C33 C29 C34 175.0 2_558 . ?
C34 C29 C34 106.1 2_558 . ?
C32 C29 C34 104.9 2_558 . ?
C30 C29 C34 120.0 . . ?
C33 C29 C29 136.9 2_558 2_558 ?
C34 C29 C29 59.4 2_558 2_558 ?
C32 C29 C29 151.6 2_558 2_558 ?
C30 C29 C29 73.0 . 2_558 ?
C34 C29 C29 47.0 . 2_558 ?
C33 C29 Cl2 45.0 2_558 . ?
C34 C29 Cl2 122.1 2_558 . ?
C32 C29 Cl2 27.6 2_558 . ?
C30 C29 Cl2 109.1 . . ?
C34 C29 Cl2 130.7 . . ?
C29 C29 Cl2 174.9 2_558 . ?
C33 C29 31 125.7 2_558 2_558 ?
C34 C29 31 156.6 2_558 2_558 ?
C32 C29 31 54.3 2_558 2_558 ?
C30 C29 31 167.3 . 2_558 ?
C34 C29 31 50.8 . 2_558 ?
C29 C29 31 97.3 2_558 2_558 ?
Cl2 C29 31 81.3 . 2_558 ?
C33 C29 C30 173.5 2_558 2_558 ?
C34 C29 C30 108.7 2_558 2_558 ?
C32 C29 C30 102.3 2_558 2_558 ?
C30 C29 C30 121.8 . 2_558 ?
C34 C29 C30 5.7 . 2_558 ?
C29 C29 C30 49.3 2_558 2_558 ?
Cl2 C29 C30 129.0 . 2_558 ?
31 C29 C30 48.0 2_558 2_558 ?
C34 C30 C33 91.9 2_558 2_558 ?
C34 C30 C29 50.9 2_558 . ?
C33 C30 C29 44.6 2_558 . ?
C34 C30 31 72.8 2_558 . ?
C33 C30 31 164.4 2_558 . ?
C29 C30 31 120.0 . . ?
C34 C30 C29 20.4 2_558 2_558 ?
C33 C30 C29 102.2 2_558 2_558 ?
C29 C30 C29 57.7 . 2_558 ?
31 C30 C29 62.3 . 2_558 ?
C34 31 C32 104.3 2_558 . ?
C34 31 C30 16.5 2_558 . ?
C32 31 C30 120.0 . . ?
C34 31 C29 54.2 2_558 2_558 ?
C32 31 C29 50.3 . 2_558 ?
C30 31 C29 69.7 . 2_558 ?
C34 31 Cl2 101.4 2_558 2_558 ?
C32 31 Cl2 5.3 . 2_558 ?
C30 31 Cl2 117.4 . 2_558 ?
C29 31 Cl2 48.0 2_558 2_558 ?
Cl2 C32 C29 97.0 2_558 2_558 ?
Cl2 C32 C33 54.0 2_558 . ?
C29 C32 C33 44.6 2_558 . ?
Cl2 C32 31 164.6 2_558 . ?
C29 C32 31 75.4 2_558 . ?
C33 C32 31 120.0 . . ?
C29 C33 Cl2 94.7 2_558 2_558 ?
C29 C33 C30 71.3 2_558 2_558 ?
Cl2 C33 C30 165.9 2_558 2_558 ?
C29 C33 C34 56.1 2_558 . ?
Cl2 C33 C34 149.7 2_558 . ?
C30 C33 C34 16.5 2_558 . ?
C29 C33 C32 63.9 2_558 . ?
Cl2 C33 C32 32.1 2_558 . ?
C30 C33 C32 134.5 2_558 . ?
C34 C33 C32 120.0 . . ?
C30 C34 C29 114.0 2_558 2_558 ?
C30 C34 31 90.7 2_558 2_558 ?
C29 C34 31 147.2 2_558 2_558 ?
C30 C34 C33 71.6 2_558 . ?
C29 C34 C33 46.4 2_558 . ?
31 C34 C33 162.0 2_558 . ?
C30 C34 C29 153.9 2_558 . ?
C29 C34 C29 73.6 2_558 . ?
31 C34 C29 75.0 2_558 . ?
C33 C34 C29 120.0 . . ?
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
Cd1 I2 2.7588(14) . ?
Cd1 I2 2.7589(14) 2_657 ?
Cd1 I1 2.7613(14) 2_657 ?
Cd1 I1 2.7614(14) . ?
Cd2 Cd2 1.45(6) 2_657 ?
Cd2 I3 2.06(3) 2_657 ?
Cd2 I5 2.43(4) 2_656 ?
Cd2 I3 2.58(3) . ?
Cd2 I4 2.67(3) . ?
Cd2 I6 2.80(3) . ?
Cd2 I5 2.87(3) 1_556 ?
I3 I6 1.13(4) 2_657 ?
I3 Cd2 2.06(3) 2_657 ?
I3 I3 3.07(6) 2_657 ?
I4 I5 1.55(4) 2_656 ?
I5 I4 1.55(4) 2_656 ?
I5 Cd2 2.43(4) 2_656 ?
I5 Cd2 2.87(3) 1_554 ?
I6 I3 1.13(4) 2_657 ?
S1 C3 1.733(11) . ?
S1 C4 1.786(12) . ?
S2 C2 1.728(10) . ?
S2 C3 1.759(11) . ?
S3 C1 1.728(10) . ?
S3 C5 1.760(12) . ?
S4 C5 1.759(12) . ?
S4 C6 1.817(17) . ?
S5 C9 1.742(12) . ?
S5 C8 1.760(12) . ?
S6 C8 1.728(12) . ?
S6 C10 1.822(16) . ?
S7 C7 1.740(13) . ?
S7 C11 1.797(14) . ?
S8 C9 1.736(12) . ?
S8 C7 1.768(13) . ?
S9 C14 1.728(12) . ?
S9 C15 1.808(12) . ?
S10 C12 1.735(10) . ?
S10 C14 1.754(12) . ?
S11 C13 1.741(9) . ?
S11 C16 1.749(11) . ?
S12 C16 1.768(13) . ?
S12 C17 1.803(19) . ?
S13 C20 1.737(13) . ?
S13 C18 1.766(12) . ?
S14 C18 1.757(12) . ?
S14 C21' 1.76(2) . ?
S14 C21 1.782(14) . ?
S15 C19 1.744(12) . ?
S15 C22' 1.77(2) . ?
S15 C22 1.781(14) . ?
S16 C20 1.728(13) . ?
S16 C19 1.758(12) . ?
C1 C2 1.42(3) . ?
C1 S3 1.728(10) 2_658 ?
C2 S2 1.728(10) 2_658 ?
C3 C3 1.34(2) 2_658 ?
C4 C4 1.52(2) 2_658 ?
C5 C5 1.31(2) 2_658 ?
C6 C6 1.51(3) 2_658 ?
C7 C8 1.322(17) . ?
C9 C9 1.34(2) 7_557 ?
C10 C11 1.44(2) . ?
C12 C13 1.38(2) . ?
C12 S10 1.735(10) 2_657 ?
C13 S11 1.741(9) 2_657 ?
C14 C14 1.36(2) 2_657 ?
C15 C15 1.51(2) 2_657 ?
C16 C16 1.31(3) 2_657 ?
C17 C17 1.52(3) 2_657 ?
C18 C19 1.29(2) . ?
C20 C20 1.35(3) 5_758 ?
C21 C22 1.538(17) . ?
C21' C22' 1.54(2) . ?
Cl1 C26 0.7814 2_558 ?
Cl1 C25 1.4182 2_558 ?
Cl1 C23 1.6427 . ?
Cl1 C27 2.1095 2_558 ?
C23 C25 1.0134 2_558 ?
C23 C26 1.1521 2_558 ?
C23 C24 1.3401 2_558 ?
C23 C28 1.3900 . ?
C23 C24 1.3900 . ?
C23 C27 1.5480 2_558 ?
C23 C23 1.6926 2_558 ?
C23 C28 1.7790 2_558 ?
C24 C28 0.4099 2_558 ?
C24 C27 1.1462 2_558 ?
C24 C23 1.3400 2_558 ?
C24 C25 1.3900 . ?
C24 C26 2.0217 2_558 ?
C25 C23 1.0134 2_558 ?
C25 C28 1.1554 2_558 ?
C25 C26 1.3900 . ?
C25 Cl1 1.4181 2_558 ?
C26 Cl1 0.7811 2_558 ?
C26 C23 1.1520 2_558 ?
C26 C27 1.3899 . ?
C26 C24 2.0217 2_558 ?
C27 C24 1.1463 2_558 ?
C27 C28 1.3900 . ?
C27 C23 1.5480 2_558 ?
C27 Cl1 2.1094 2_558 ?
C28 C24 0.4102 2_558 ?
C28 C25 1.1554 2_558 ?
C28 C23 1.7791 2_558 ?
Cl2 C32 0.7402 2_558 ?
Cl2 C33 1.1273 2_558 ?
Cl2 C29 1.5877 . ?
Cl2 31 2.1128 2_558 ?
C29 C33 1.0304 2_558 ?
C29 C34 1.1812 2_558 ?
C29 C32 1.3171 2_558 ?
C29 C30 1.3899 . ?
C29 C34 1.3901 . ?
C29 C29 1.5501 2_558 ?
C29 31 1.6559 2_558 ?
C29 C30 1.7537 2_558 ?
C30 C34 0.3953 2_558 ?
C30 C33 1.3194 2_558 ?
C30 31 1.3900 . ?
C30 C29 1.7538 2_558 ?
31 C34 1.3279 2_558 ?
31 C32 1.3900 . ?
31 C29 1.6559 2_558 ?
31 Cl2 2.1129 2_558 ?
C32 Cl2 0.7404 2_558 ?
C32 C29 1.3171 2_558 ?
C32 C33 1.3900 . ?
C33 C29 1.0303 2_558 ?
C33 Cl2 1.1273 2_558 ?
C33 C30 1.3194 2_558 ?
C33 C34 1.3900 . ?
C34 C30 0.3952 2_558 ?
C34 C29 1.1812 2_558 ?
C34 31 1.3278 2_558 ?
