#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:40:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179388 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/85/4328561.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_4328561
loop_
_publ_author_name
'Isurika R. Fernando'
'Gellert Mezei'
_publ_section_title
;
 Blue-Colored, Linear Rigid-Axle [2]Pseudorotaxanes: Metal-Binding
 Properties, Crystal Structures, and Blue/Red Dichroism
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3156
_journal_page_last               3160
_journal_paper_doi               10.1021/ic2026329
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C117 H137 Cd2 Cl3 I8 N8 O24'
_chemical_formula_weight         3385.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.472(2)
_cell_angle_beta                 88.951(2)
_cell_angle_gamma                76.119(2)
_cell_formula_units_Z            1
_cell_length_a                   11.5238(4)
_cell_length_b                   13.9373(4)
_cell_length_c                   20.2886(7)
_cell_measurement_reflns_used    4672
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.58
_cell_measurement_theta_min      2.44
_cell_volume                     3157.39(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1541
_diffrn_reflns_av_sigmaI/netI    0.1279
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            83396
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    2.426
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6738
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_description       block
_exptl_crystal_F_000             1658
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.929
_refine_diff_density_min         -2.079
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.822
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         15025
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      0.887
_refine_ls_R_factor_all          0.1849
_refine_ls_R_factor_gt           0.0859
_refine_ls_shift/su_max          3.093
_refine_ls_shift/su_mean         0.046
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1172P)²+99.5672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2105
_refine_ls_wR_factor_ref         0.2800
_reflns_number_gt                7194
_reflns_number_total             15025
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2026329_si_003_3.cif
_cod_data_source_block           2+CdI4+0.5CHCl3+2CH3OH
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4328561
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.57764(10) 0.70783(8) 0.72773(5) 0.0528(3) Uani 1 1 d . A 4
I2 I 0.51806(9) 1.03486(8) 0.68404(5) 0.0516(3) Uani 1 1 d . A 4
I3A I 0.9077(4) 0.8324(3) 0.70636(16) 0.0478(8) Uani 0.50 1 d PD A 1
I4A I 0.6575(2) 0.8819(3) 0.88463(19) 0.0371(6) Uani 0.50 1 d PD A 1
I3B I 0.8916(4) 0.8389(3) 0.6757(2) 0.0672(12) Uani 0.50 1 d PD A 2
I4B I 0.7084(4) 0.8726(4) 0.8732(2) 0.0824(14) Uani 0.50 1 d PD A 2
Cd1 Cd 0.67055(10) 0.86902(8) 0.74359(6) 0.0475(3) Uani 1 1 d D . .
Cl1 Cl 0.2269(13) 0.8781(11) 0.6591(8) 0.107(4) Uani 0.50 1 d PD B 3
Cl2 Cl 0.2490(15) 1.0228(12) 0.5508(8) 0.128(5) Uani 0.50 1 d PD B 3
Cl3 Cl 0.3730(15) 0.8121(13) 0.5488(9) 0.136(6) Uani 0.50 1 d PD B 3
C40 C 0.321(3) 0.9137(16) 0.5975(13) 0.13(3) Uani 0.50 1 d PD B 3
H40 H 0.3896 0.9271 0.6194 0.158 Uiso 0.50 1 calc PR B 3
O500 O 0.286(3) 1.048(3) 0.470(2) 0.111(11) Uani 0.50 1 d PDU C 4
H500 H 0.2994 1.0799 0.4372 0.167 Uiso 0.50 1 calc PR C 4
C500 C 0.397(5) 0.995(6) 0.499(4) 0.18(3) Uani 0.50 1 d PDU C 4
H50A H 0.4572 1.0307 0.4896 0.264 Uiso 0.50 1 calc PR C 4
H50B H 0.4210 0.9305 0.4816 0.264 Uiso 0.50 1 calc PR C 4
H50C H 0.3875 0.9869 0.5464 0.264 Uiso 0.50 1 calc PR C 4
O600 O 0.190(6) 0.875(6) 0.544(3) 0.22(3) Uani 0.50 1 d PDU D 4
H600 H 0.2257 0.8727 0.5083 0.328 Uiso 0.50 1 calc PR D 4
C600 C 0.275(7) 0.861(6) 0.598(3) 0.22(4) Uani 0.50 1 d PDU D 4
H60A H 0.2797 0.9242 0.6118 0.334 Uiso 0.50 1 calc PR D 4
H60B H 0.3522 0.8258 0.5827 0.334 Uiso 0.50 1 calc PR D 4
H60C H 0.2491 0.8233 0.6338 0.334 Uiso 0.50 1 calc PR D 4
O1 O 0.2215(10) 0.3401(7) 0.6722(5) 0.052(3) Uani 1 1 d . . .
O2 O 0.3734(11) 0.5617(7) 0.4370(5) 0.056(3) Uani 1 1 d . . .
O3 O 0.3259(10) 0.7156(7) 0.3324(5) 0.049(3) Uani 1 1 d . . .
O4 O 0.0805(10) 0.8190(7) 0.3437(5) 0.052(3) Uani 1 1 d . . .
O5 O -0.0951(10) 0.7908(8) 0.2564(5) 0.056(3) Uani 1 1 d . . .
O6 O 0.911(3) 0.8073(16) 0.4996(11) 0.156(9) Uani 1 1 d D . .
H6A H 0.8801 0.7952 0.5350 0.234 Uiso 1 1 calc R . .
N1 N 0.7858(12) 0.4824(9) 0.8628(6) 0.046(3) Uani 1 1 d . . .
N2 N 0.8977(11) 0.4888(7) 0.6631(5) 0.036(3) Uani 1 1 d . . .
N3 N 0.730(2) -0.0460(15) 0.1136(8) 0.112(8) Uani 1 1 d . . .
N4 N 0.6112(12) 0.2525(10) 0.0564(6) 0.055(4) Uani 1 1 d . . .
C1 C 0.8459(14) 0.5451(11) 0.8390(8) 0.050(4) Uani 1 1 d . . .
H1 H 0.8636 0.5888 0.8679 0.060 Uiso 1 1 calc R . .
C2 C 0.8861(12) 0.5521(10) 0.7734(6) 0.036(3) Uani 1 1 d . . .
H2 H 0.9261 0.6000 0.7588 0.043 Uiso 1 1 calc R . .
C3 C 0.8632(12) 0.4843(9) 0.7320(7) 0.037(3) Uani 1 1 d . . .
C4 C 0.8036(15) 0.4146(10) 0.7558(7) 0.048(4) Uani 1 1 d . . .
H4 H 0.7885 0.3673 0.7289 0.058 Uiso 1 1 calc R . .
C5 C 0.7677(15) 0.4173(10) 0.8201(7) 0.049(4) Uani 1 1 d . . .
H5 H 0.7274 0.3701 0.8358 0.059 Uiso 1 1 calc R . .
C6 C 0.8913(13) 0.5780(10) 0.6303(7) 0.038(3) Uani 1 1 d . . .
H6 H 0.8598 0.6358 0.6517 0.046 Uiso 1 1 calc R . .
C7 C 0.9298(13) 0.5842(10) 0.5674(7) 0.041(3) Uani 1 1 d . . .
H7 H 0.9248 0.6458 0.5457 0.049 Uiso 1 1 calc R . .
C8 C 0.9780(14) 0.4963(9) 0.5346(6) 0.039(3) Uani 1 1 d . . .
C9 C 0.9749(17) 0.4070(10) 0.5686(7) 0.053(4) Uani 1 1 d . . .
H9 H 0.9977 0.3480 0.5475 0.064 Uiso 1 1 calc R . .
C10 C 0.9386(14) 0.4064(10) 0.6323(7) 0.044(4) Uani 1 1 d . . .
H10 H 0.9425 0.3459 0.6553 0.053 Uiso 1 1 calc R . .
C11 C 0.691(2) 0.0189(19) 0.1580(10) 0.103(9) Uani 1 1 d . . .
H11 H 0.6907 -0.0032 0.2022 0.124 Uiso 1 1 calc R . .
C12 C 0.6510(19) 0.1158(16) 0.1422(9) 0.091(8) Uani 1 1 d . . .
H12 H 0.6237 0.1599 0.1749 0.109 Uiso 1 1 calc R . .
C13 C 0.6512(16) 0.1493(13) 0.0767(7) 0.066(6) Uani 1 1 d . . .
C14 C 0.6875(16) 0.0830(14) 0.0276(8) 0.067(5) Uani 1 1 d . . .
H14 H 0.6873 0.1033 -0.0170 0.080 Uiso 1 1 calc R . .
C15 C 0.724(2) -0.0154(15) 0.0499(9) 0.099(9) Uani 1 1 d . . .
H15 H 0.7454 -0.0628 0.0187 0.119 Uiso 1 1 calc R . .
C16 C 0.5091(17) 0.3084(15) 0.0836(7) 0.068(6) Uani 1 1 d . . .
H16 H 0.4678 0.2807 0.1164 0.082 Uiso 1 1 calc R . .
C17 C 0.4695(15) 0.4039(12) 0.0618(8) 0.056(4) Uani 1 1 d . . .
H17 H 0.4008 0.4416 0.0809 0.067 Uiso 1 1 calc R . .
C18 C 0.5264(14) 0.4480(12) 0.0127(7) 0.050(4) Uani 1 1 d . . .
C19 C 0.6309(13) 0.3902(13) -0.0129(7) 0.052(4) Uani 1 1 d . . .
H19 H 0.6740 0.4169 -0.0453 0.063 Uiso 1 1 calc R . .
C20 C 0.6702(14) 0.2920(13) 0.0105(8) 0.054(4) Uani 1 1 d . . .
H20 H 0.7399 0.2533 -0.0068 0.065 Uiso 1 1 calc R . .
C21 C 0.2309(15) 0.4251(11) 0.6370(8) 0.051(4) Uani 1 1 d . . .
C22 C 0.2002(15) 0.5175(12) 0.6617(8) 0.050(4) Uani 1 1 d . . .
H22 H 0.1703 0.5260 0.7044 0.060 Uiso 1 1 calc R . .
C23 C 0.2154(14) 0.6002(10) 0.6201(7) 0.045(3) Uani 1 1 d . . .
H23 H 0.1915 0.6633 0.6357 0.054 Uiso 1 1 calc R . .
C24 C 0.2625(15) 0.5900(10) 0.5597(8) 0.050(4) Uani 1 1 d . . .
H24 H 0.2718 0.6456 0.5345 0.060 Uiso 1 1 calc R . .
C25 C 0.2992(15) 0.4940(10) 0.5332(7) 0.049(4) Uani 1 1 d . . .
C26 C 0.2793(15) 0.4104(11) 0.5718(8) 0.050(4) Uani 1 1 d . . .
C27 C 0.3133(16) 0.3151(11) 0.5468(8) 0.053(4) Uani 1 1 d . . .
H27 H 0.3013 0.2606 0.5725 0.064 Uiso 1 1 calc R . .
C28 C 0.3629(17) 0.3021(11) 0.4860(9) 0.061(5) Uani 1 1 d . . .
H28 H 0.3831 0.2391 0.4699 0.073 Uiso 1 1 calc R . .
C29 C 0.3845(17) 0.3849(12) 0.4461(9) 0.060(4) Uani 1 1 d . . .
H29 H 0.4185 0.3761 0.4043 0.072 Uiso 1 1 calc R . .
C30 C 0.3543(15) 0.4769(11) 0.4705(8) 0.050(4) Uani 1 1 d . . .
C31 C 0.4289(16) 0.5504(12) 0.3744(7) 0.053(4) Uani 1 1 d . . .
H31A H 0.3813 0.5232 0.3450 0.063 Uiso 1 1 calc R . .
H31B H 0.5073 0.5055 0.3785 0.063 Uiso 1 1 calc R . .
C32 C 0.4400(15) 0.6495(11) 0.3474(8) 0.050(4) Uani 1 1 d . . .
H32A H 0.4809 0.6786 0.3794 0.060 Uiso 1 1 calc R . .
H32B H 0.4884 0.6417 0.3076 0.060 Uiso 1 1 calc R . .
C33 C 0.2812(15) 0.7788(11) 0.3836(8) 0.050(4) Uani 1 1 d . . .
H33A H 0.3444 0.8060 0.3999 0.060 Uiso 1 1 calc R . .
H33B H 0.2536 0.7413 0.4200 0.060 Uiso 1 1 calc R . .
C34 C 0.1798(15) 0.8613(12) 0.3586(9) 0.057(4) Uani 1 1 d . . .
H34A H 0.1562 0.9095 0.3918 0.068 Uiso 1 1 calc R . .
H34B H 0.2042 0.8944 0.3192 0.068 Uiso 1 1 calc R . .
C35 C -0.0215(18) 0.8958(12) 0.3237(9) 0.066(5) Uani 1 1 d . . .
H35A H -0.0036 0.9307 0.2834 0.079 Uiso 1 1 calc R . .
H35B H -0.0426 0.9429 0.3577 0.079 Uiso 1 1 calc R . .
C36 C -0.1222(16) 0.8491(11) 0.3126(8) 0.054(4) Uani 1 1 d . . .
H36A H -0.1336 0.8076 0.3511 0.065 Uiso 1 1 calc R . .
H36B H -0.1955 0.8999 0.3050 0.065 Uiso 1 1 calc R . .
C37 C -0.1932(15) 0.7565(11) 0.2326(8) 0.050(4) Uani 1 1 d . . .
H37A H -0.1893 0.7572 0.1848 0.060 Uiso 1 1 calc R . .
H37B H -0.2675 0.8016 0.2447 0.060 Uiso 1 1 calc R . .
C38 C 0.1938(17) 0.3446(12) 0.7407(7) 0.055(4) Uani 1 1 d . . .
H38A H 0.1161 0.3889 0.7471 0.066 Uiso 1 1 calc R . .
H38B H 0.2530 0.3693 0.7635 0.066 Uiso 1 1 calc R . .
C39 C 1.016(2) 0.842(2) 0.5116(14) 0.122(10) Uani 1 1 d D . .
H39A H 1.0025 0.9108 0.4973 0.183 Uiso 1 1 calc R . .
H39B H 1.0824 0.8045 0.4876 0.183 Uiso 1 1 calc R . .
H39C H 1.0338 0.8341 0.5580 0.183 Uiso 1 1 calc R . .
O10 O 0.847(2) 0.3433(16) 0.1713(12) 0.059(6) Uiso 0.50 1 d PD E 5
O11 O 0.976(5) 0.109(4) 0.069(2) 0.23(3) Uiso 0.50 1 d PD E 5
O12 O 0.5656(16) 0.7321(12) 0.0466(9) 0.042(4) Uiso 0.50 1 d PD E 5
O13 O 0.3825(14) 0.8396(13) 0.1245(9) 0.036(4) Uiso 0.50 1 d PD E 5
O14 O 0.087(5) 0.824(4) 0.1121(14) 0.163(19) Uiso 0.50 1 d PD E 5
C100 C 0.7459(19) 0.4212(17) 0.1676(13) 0.042(6) Uiso 0.50 1 d PD E 5
C101 C 0.642(2) 0.427(2) 0.2031(14) 0.038(6) Uiso 0.50 1 d PD E 5
H101 H 0.6348 0.3768 0.2339 0.046 Uiso 0.50 1 calc PR E 5
C102 C 0.548(3) 0.5088(18) 0.1926(14) 0.050(7) Uiso 0.50 1 d PD E 5
H102 H 0.4809 0.5135 0.2194 0.060 Uiso 0.50 1 calc PR E 5
C103 C 0.547(2) 0.584(2) 0.1452(13) 0.047(7) Uiso 0.50 1 d PD E 5
H103 H 0.4789 0.6343 0.1372 0.057 Uiso 0.50 1 calc PR E 5
C104 C 0.652(2) 0.5811(18) 0.1096(12) 0.037(6) Uiso 0.50 1 d PD E 5
C105 C 0.746(3) 0.500(2) 0.1222(16) 0.045(8) Uiso 0.50 1 d PD E 5
C106 C 0.849(3) 0.493(3) 0.0848(18) 0.068(11) Uiso 0.50 1 d PD E 5
H106 H 0.9155 0.4405 0.0933 0.082 Uiso 0.50 1 calc PR E 5
C107 C 0.854(3) 0.564(2) 0.0350(17) 0.058(8) Uiso 0.50 1 d PD E 5
H107 H 0.9195 0.5538 0.0066 0.069 Uiso 0.50 1 calc PR E 5
C108 C 0.766(2) 0.649(2) 0.0258(15) 0.044(7) Uiso 0.50 1 d PD E 5
H108 H 0.7753 0.7009 -0.0036 0.052 Uiso 0.50 1 calc PR E 5
C109 C 0.663(2) 0.6549(17) 0.0618(13) 0.039(7) Uiso 0.50 1 d PD E 5
C110 C 0.870(14) 0.239(3) 0.163(3) 0.36(9) Uiso 0.50 1 d PDU E 5
H11A H 0.8029 0.2195 0.1845 0.435 Uiso 0.50 1 calc PR E 5
H11B H 0.9384 0.2111 0.1914 0.435 Uiso 0.50 1 calc PR E 5
C111 C 0.894(3) 0.180(2) 0.1027(15) 0.046(7) Uiso 0.50 1 d PDU E 5
H11C H 0.8249 0.1516 0.1040 0.055 Uiso 0.50 1 calc PR E 5
H11D H 0.8751 0.2331 0.0684 0.055 Uiso 0.50 1 calc PR E 5
C112 C 0.567(2) 0.8226(16) 0.0730(11) 0.035(6) Uiso 0.50 1 d PD E 5
H11E H 0.5303 0.8768 0.0422 0.042 Uiso 0.50 1 calc PR E 5
H11F H 0.6492 0.8259 0.0797 0.042 Uiso 0.50 1 calc PR E 5
C113 C 0.5012(18) 0.832(2) 0.1373(12) 0.042(7) Uiso 0.50 1 d PD E 5
H11G H 0.5325 0.7749 0.1669 0.050 Uiso 0.50 1 calc PR E 5
H11H H 0.5106 0.8909 0.1580 0.050 Uiso 0.50 1 calc PR E 5
C114 C 0.2859(15) 0.7991(14) 0.1305(10) 0.019(4) Uiso 0.50 1 d PD E 5
H11I H 0.3114 0.7381 0.1577 0.022 Uiso 0.50 1 calc PR E 5
H11J H 0.2712 0.7800 0.0868 0.022 Uiso 0.50 1 calc PR E 5
C115 C 0.169(2) 0.850(2) 0.1565(15) 0.046(7) Uiso 0.50 1 d PD E 5
H11K H 0.1571 0.8267 0.2016 0.055 Uiso 0.50 1 calc PR E 5
H11L H 0.1599 0.9213 0.1550 0.055 Uiso 0.50 1 calc PR E 5
C116 C 0.994(3) 0.149(4) 0.0055(18) 0.087(13) Uiso 0.50 1 d PD . 5
H11M H 1.0722 0.1150 -0.0100 0.105 Uiso 0.50 1 calc PR . 5
H11N H 0.9962 0.2181 0.0095 0.105 Uiso 0.50 1 calc PR . 5
C117 C 0.0945(19) 0.8535(17) 0.0452(10) 0.025(5) Uiso 0.50 1 d PD . 5
H11O H 0.1703 0.8147 0.0295 0.030 Uiso 0.50 1 calc PR . 5
H11P H 0.1016 0.9215 0.0441 0.030 Uiso 0.50 1 calc PR . 5
O20 O 0.936(2) 0.3350(17) 0.1036(12) 0.071(7) Uiso 0.50 1 d PD F 6
O21 O 0.960(2) 0.2434(18) -0.0137(10) 0.066(6) Uiso 0.50 1 d PD F 6
O22 O 0.5283(17) 0.6833(14) 0.1475(10) 0.048(5) Uiso 0.50 1 d PD F 6
O23 O 0.350(2) 0.815(3) 0.1906(15) 0.110(10) Uiso 0.50 1 d PD F 6
O24 O 0.1463(16) 0.8199(14) 0.1272(11) 0.043(5) Uiso 0.50 1 d PD F 6
C200 C 0.830(3) 0.3875(18) 0.1334(15) 0.061(9) Uiso 0.50 1 d PD F 6
C201 C 0.789(2) 0.339(2) 0.1878(13) 0.045(7) Uiso 0.50 1 d PD F 6
H201 H 0.8286 0.2772 0.2052 0.054 Uiso 0.50 1 calc PR F 6
C202 C 0.683(2) 0.3938(18) 0.2133(14) 0.042(7) Uiso 0.50 1 d PD F 6
H202 H 0.6460 0.3644 0.2473 0.050 Uiso 0.50 1 calc PR F 6
C203 C 0.629(2) 0.4899(17) 0.1906(12) 0.035(6) Uiso 0.50 1 d PD F 6
H203 H 0.5595 0.5229 0.2111 0.042 Uiso 0.50 1 calc PR F 6
C204 C 0.676(2) 0.5390(17) 0.1382(12) 0.040(6) Uiso 0.50 1 d PD F 6
C205 C 0.782(2) 0.4851(16) 0.1108(13) 0.030(6) Uiso 0.50 1 d PD F 6
C206 C 0.848(3) 0.523(3) 0.0629(17) 0.055(9) Uiso 0.50 1 d PD F 6
H206 H 0.9217 0.4856 0.0502 0.067 Uiso 0.50 1 calc PR F 6
C207 C 0.804(4) 0.616(3) 0.034(2) 0.085(14) Uiso 0.50 1 d PD F 6
H207 H 0.8378 0.6421 -0.0029 0.102 Uiso 0.50 1 calc PR F 6
C208 C 0.705(3) 0.667(3) 0.066(2) 0.096(16) Uiso 0.50 1 d PD F 6
H208 H 0.6805 0.7337 0.0519 0.115 Uiso 0.50 1 calc PR F 6
C209 C 0.633(2) 0.6368(19) 0.1146(14) 0.050(8) Uiso 0.50 1 d PD F 6
C210 C 0.960(3) 0.2308(19) 0.1021(15) 0.064(9) Uiso 0.50 1 d PD F 6
H21A H 0.8853 0.2101 0.1028 0.077 Uiso 0.50 1 calc PR F 6
H21B H 1.0055 0.2004 0.1409 0.077 Uiso 0.50 1 calc PR F 6
C211 C 1.028(2) 0.198(2) 0.0420(11) 0.045(7) Uiso 0.50 1 d PD F 6
H21C H 1.1041 0.2166 0.0417 0.054 Uiso 0.50 1 calc PR F 6
H21D H 1.0441 0.1265 0.0409 0.054 Uiso 0.50 1 calc PR F 6
C212 C 0.517(3) 0.784(2) 0.126(2) 0.097(15) Uiso 0.50 1 d PDU F 6
H21E H 0.4596 0.8019 0.0905 0.116 Uiso 0.50 1 calc PR F 6
H21F H 0.5937 0.7922 0.1089 0.116 Uiso 0.50 1 calc PR F 6
C213 C 0.479(4) 0.850(3) 0.180(4) 0.42(11) Uiso 0.50 1 d PDU F 6
H21G H 0.4681 0.9194 0.1657 0.502 Uiso 0.50 1 calc PR F 6
H21H H 0.5312 0.8333 0.2179 0.502 Uiso 0.50 1 calc PR F 6
C214 C 0.297(3) 0.878(3) 0.175(3) 0.12(2) Uiso 0.50 1 d PDU F 6
H21I H 0.3422 0.9016 0.1398 0.147 Uiso 0.50 1 calc PR F 6
H21J H 0.2986 0.9204 0.2112 0.147 Uiso 0.50 1 calc PR F 6
C215 C 0.169(3) 0.911(2) 0.151(3) 0.099(17) Uiso 0.50 1 d PDU F 6
H21K H 0.1143 0.9349 0.1867 0.119 Uiso 0.50 1 calc PR F 6
H21L H 0.1605 0.9620 0.1158 0.119 Uiso 0.50 1 calc PR F 6
C216 C 1.010(3) 0.2358(19) -0.0759(11) 0.046(7) Uiso 0.50 1 d PD . 6
H21M H 1.0960 0.2227 -0.0726 0.055 Uiso 0.50 1 calc PR . 6
H21N H 0.9819 0.2981 -0.1014 0.055 Uiso 0.50 1 calc PR . 6
C217 C 0.022(2) 0.8436(18) 0.1101(14) 0.044(7) Uiso 0.50 1 d PD . 6
H21O H 0.0043 0.9040 0.0818 0.053 Uiso 0.50 1 calc PR . 6
H21P H -0.0255 0.8554 0.1499 0.053 Uiso 0.50 1 calc PR . 6
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'
Cd Cd -0.8075 1.2024 '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'
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_3
I4B Cd1 I1 106.52(11) .
I4B Cd1 I3A 96.21(13) .
I1 Cd1 I3A 111.39(10) .
I4B Cd1 I2 116.67(12) .
I1 Cd1 I2 108.48(5) .
I3A Cd1 I2 116.81(9) .
I4B Cd1 I3B 109.33(14) .
I1 Cd1 I3B 107.95(10) .
I3A Cd1 I3B 13.24(9) .
I2 Cd1 I3B 107.60(9) .
I4B Cd1 I4A 12.02(11) .
I1 Cd1 I4A 101.54(9) .
I3A Cd1 I4A 108.23(9) .
I2 Cd1 I4A 109.28(8) .
I3B Cd1 I4A 121.33(11) .
Cl3 C40 Cl1 107.6(17) .
Cl3 C40 Cl2 113.1(18) .
Cl1 C40 Cl2 112.6(17) .
C21 O1 C38 118.7(12) .
C30 O2 C31 117.1(12) .
C33 O3 C32 113.2(11) .
C35 O4 C34 110.3(11) .
C36 O5 C37 114.5(13) .
C1 N1 C5 115.1(13) .
C10 N2 C6 119.8(12) .
C10 N2 C3 120.3(11) .
C6 N2 C3 119.9(11) .
C11 N3 C15 118.9(18) .
C20 N4 C16 120.4(15) .
C20 N4 C13 119.9(13) .
C16 N4 C13 119.7(15) .
N1 C1 C2 125.5(13) .
C3 C2 C1 116.5(13) .
C2 C3 C4 119.7(13) .
C2 C3 N2 120.0(12) .
C4 C3 N2 120.3(12) .
C5 C4 C3 117.7(13) .
N1 C5 C4 125.4(14) .
C7 C6 N2 121.1(13) .
C6 C7 C8 119.7(12) .
C9 C8 C7 117.0(13) .
C9 C8 C8 123.5(15) 2_766
C7 C8 C8 119.4(13) 2_766
C10 C9 C8 119.9(13) .
N2 C10 C9 122.3(13) .
N3 C11 C12 122.7(18) .
C11 C12 C13 118.9(19) .
C12 C13 C14 120.6(17) .
C12 C13 N4 121.8(15) .
C14 C13 N4 117.6(13) .
C15 C14 C13 115.0(15) .
N3 C15 C14 123.6(19) .
C17 C16 N4 119.1(17) .
C16 C17 C18 122.7(15) .
C17 C18 C19 116.9(15) .
C17 C18 C18 120.4(17) 2_665
C19 C18 C18 122.7(19) 2_665
C18 C19 C20 119.3(16) .
N4 C20 C19 121.6(15) .
C22 C21 O1 123.8(15) .
C22 C21 C26 121.6(14) .
O1 C21 C26 114.6(14) .
C21 C22 C23 118.3(15) .
C24 C23 C22 122.3(14) .
C23 C24 C25 120.8(14) .
C30 C25 C26 117.5(13) .
C30 C25 C24 124.0(14) .
C26 C25 C24 118.5(15) .
C27 C26 C25 119.9(15) .
C27 C26 C21 121.6(14) .
C25 C26 C21 118.4(14) .
C28 C27 C26 120.8(15) .
C27 C28 C29 120.5(15) .
C30 C29 C28 119.0(16) .
C29 C30 O2 123.9(16) .
C29 C30 C25 122.3(15) .
O2 C30 C25 113.8(13) .
O2 C31 C32 108.2(13) .
O3 C32 C31 112.5(13) .
O3 C33 C34 110.1(12) .
O4 C34 C33 108.1(12) .
O4 C35 C36 108.1(12) .
O5 C36 C35 108.7(15) .
O5 C37 C38 112.8(12) 2_566
O1 C38 C37 108.0(13) 2_566
C100 O10 C110 135(7) .
C111 O11 C116 108(4) .
C109 O12 C112 116(2) .
C114 O13 C113 149(2) .
C117 O14 C115 117(3) .
C101 C100 O10 126(2) .
C101 C100 C105 115(2) .
O10 C100 C105 118(2) .
C102 C101 C100 119(3) .
C103 C102 C101 124(3) .
C102 C103 C104 117(3) .
C105 C104 C109 121(2) .
C105 C104 C103 117(2) .
C109 C104 C103 122(2) .
C104 C105 C100 127(3) .
C104 C105 C106 118(2) .
C100 C105 C106 116(3) .
C107 C106 C105 120(3) .
C108 C107 C106 123(3) .
C109 C108 C107 117(3) .
C108 C109 O12 118(2) .
C108 C109 C104 122(2) .
O12 C109 C104 120(2) .
O10 C110 C111 132(4) .
O11 C111 C110 146(7) .
O12 C112 C113 110(2) .
O13 C113 C112 108(2) .
O13 C114 C115 124(2) .
O14 C115 C114 102(3) .
O11 C116 C117 117(4) 2_665
O14 C117 C116 125(3) 2_665
C200 O20 C210 120(2) .
C216 O21 C211 120(2) .
C209 O22 C212 101(2) .
C214 O23 C213 97(4) .
C217 O24 C215 105.6(15) .
C201 C200 C205 125(2) .
C201 C200 O20 116(2) .
C205 C200 O20 119(2) .
C202 C201 C200 113(2) .
C201 C202 C203 123(3) .
C202 C203 C204 123(2) .
C209 C204 C205 117.7(19) .
C209 C204 C203 127(2) .
C205 C204 C203 115(2) .
C206 C205 C200 115(3) .
C206 C205 C204 124(2) .
C200 C205 C204 120(2) .
C207 C206 C205 120(3) .
C208 C207 C206 112(4) .
C207 C208 C209 131(4) .
C208 C209 C204 113(2) .
C208 C209 O22 135(2) .
C204 C209 O22 112(2) .
O20 C210 C211 110(2) .
O21 C211 C210 109(2) .
O22 C212 C213 112(2) .
C212 C213 O23 92.7(14) .
O23 C214 C215 135(3) .
O24 C215 C214 103.0(16) .
O21 C216 C217 111(2) 2_665
O24 C217 C216 112(2) 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cd1 2.7482(15) .
I2 Cd1 2.7704(15) .
I3A Cd1 2.757(5) .
I4A Cd1 2.877(4) .
I3B Cd1 2.827(5) .
I4B Cd1 2.679(5) .
Cl1 C40 1.76(2) .
Cl2 C40 1.77(2) .
Cl3 C40 1.76(2) .
O500 C500 1.43(2) .
O600 C600 1.46(2) .
O1 C21 1.371(17) .
O1 C38 1.422(18) .
O2 C30 1.389(18) .
O2 C31 1.412(19) .
O3 C33 1.413(19) .
O3 C32 1.438(19) .
O4 C35 1.43(2) .
O4 C34 1.451(18) .
O5 C36 1.426(19) .
O5 C37 1.431(17) .
O6 C39 1.441(18) .
N1 C1 1.304(19) .
N1 C5 1.346(18) .
N2 C10 1.322(17) .
N2 C6 1.360(16) .
N2 C3 1.447(17) .
N3 C11 1.31(3) .
N3 C15 1.34(2) .
N4 C20 1.31(2) .
N4 C16 1.37(2) .
N4 C13 1.44(2) .
C1 C2 1.41(2) .
C2 C3 1.376(18) .
C3 C4 1.378(19) .
C4 C5 1.36(2) .
C6 C7 1.348(19) .
C7 C8 1.419(19) .
C8 C9 1.393(18) .
C8 C8 1.49(3) 2_766
C9 C10 1.35(2) .
C11 C12 1.34(3) .
C12 C13 1.38(2) .
C13 C14 1.39(2) .
C14 C15 1.38(3) .
C16 C17 1.35(2) .
C17 C18 1.38(2) .
C18 C19 1.39(2) .
C18 C18 1.49(3) 2_665
C19 C20 1.39(2) .
C21 C22 1.37(2) .
C21 C26 1.43(2) .
C22 C23 1.43(2) .
C23 C24 1.33(2) .
C24 C25 1.44(2) .
C25 C30 1.42(2) .
C25 C26 1.42(2) .
C26 C27 1.41(2) .
C27 C28 1.36(2) .
C28 C29 1.44(2) .
C29 C30 1.37(2) .
C31 C32 1.49(2) .
C33 C34 1.50(2) .
C35 C36 1.49(2) .
C37 C38 1.48(2) 2_566
C38 C37 1.48(2) 2_566
O10 C100 1.389(18) .
O10 C110 1.43(2) .
O11 C111 1.40(2) .
O11 C116 1.41(2) .
O12 C109 1.380(18) .
O12 C112 1.404(18) .
O13 C114 1.364(17) .
O13 C113 1.376(18) .
O14 C117 1.40(2) .
O14 C115 1.44(2) .
C100 C101 1.375(19) .
C100 C105 1.389(19) .
C101 C102 1.38(2) .
C102 C103 1.374(19) .
C103 C104 1.395(19) .
C104 C105 1.37(2) .
C104 C109 1.394(19) .
C105 C106 1.39(2) .
C106 C107 1.38(2) .
C107 C108 1.37(2) .
C108 C109 1.370(19) .
C110 C111 1.50(2) .
C112 C113 1.495(19) .
C114 C115 1.473(19) .
C116 C117 1.473(15) 2_665
C117 C116 1.473(15) 2_665
O20 C200 1.409(19) .
O20 C210 1.413(19) .
O21 C216 1.375(19) .
O21 C211 1.415(19) .
O22 C209 1.404(19) .
O22 C212 1.42(2) .
O23 C214 0.97(2) .
O23 C213 1.687(16) .
O24 C217 1.430(19) .
O24 C215 1.462(19) .
C200 C201 1.39(2) .
C200 C205 1.393(19) .
C201 C202 1.38(2) .
C202 C203 1.388(19) .
C203 C204 1.398(19) .
C204 C209 1.391(19) .
C204 C205 1.394(19) .
C205 C206 1.38(2) .
C206 C207 1.38(2) .
C207 C208 1.36(2) .
C208 C209 1.39(2) .
C210 C211 1.48(2) .
C212 C213 1.46(2) .
C214 C215 1.520(19) .
C216 C217 1.462(14) 2_665
C217 C216 1.462(14) 2_665
