#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:32:51 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179667 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/20/4512061.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_4512061
loop_
_publ_author_name
'Park, In-Hyeok'
'Kim, Ja-Yeon'
'Kim, Kihwan'
'Lee, Shim Sung'
_publ_section_title
;
 Homonuclear and Heteronuclear Complexes of Calix[4]-bis-monothiacrown-5
 with Oligomer and Polymer Structures
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              6012
_journal_paper_doi               10.1021/cg501194n
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C44 H52 Cd2 I4 O8 S2'
_chemical_formula_sum            'C44 H52 Cd2 I4 O8 S2'
_chemical_formula_weight         1505.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.3870(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.8008(7)
_cell_length_b                   20.5360(5)
_cell_length_c                   17.0526(4)
_cell_measurement_reflns_used    6237
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.68
_cell_measurement_theta_min      2.35
_cell_volume                     9959.2(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0668
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41894
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    3.466
_exptl_absorpt_correction_T_max  0.7885
_exptl_absorpt_correction_T_min  0.5970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.008
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5760
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.007
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         9807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0413
_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)+(0.0389P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0929
_reflns_number_gt                6552
_reflns_number_total             9807
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501194n_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4512059--4512065.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4512061
loop_
_symmetry_equiv_pos_as_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'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.053286(16) 1.03950(3) 0.19836(3) 0.04076(14) Uani 1 1 d .
Cd2 Cd 0.5000 0.93056(3) 0.2500 0.02641(15) Uani 1 2 d S
Cd3 Cd 0.5000 1.12100(3) 0.2500 0.03209(16) Uani 1 2 d S
I1 I 0.072991(15) 1.10388(3) 0.07540(3) 0.05067(14) Uani 1 1 d .
I2 I -0.053115(15) 1.06460(3) 0.14262(3) 0.06559(19) Uani 1 1 d .
I3 I 0.515615(13) 1.02521(2) 0.37736(2) 0.03136(11) Uani 1 1 d .
I4 I 0.578361(16) 1.18847(3) 0.25727(3) 0.05956(16) Uani 1 1 d .
S1 S 0.04780(5) 0.91378(9) 0.18249(9) 0.0409(4) Uani 1 1 d .
S2 S 0.49845(5) 0.82540(8) 0.34959(9) 0.0350(4) Uani 1 1 d .
O1 O 0.24144(12) 0.98668(19) 0.3209(2) 0.0259(9) Uani 1 1 d .
O2 O 0.13906(13) 1.0026(2) 0.2548(2) 0.0373(11) Uani 1 1 d .
O3 O 0.11696(14) 0.8188(2) 0.1184(2) 0.0442(12) Uani 1 1 d .
O4 O 0.21360(13) 0.7914(2) 0.1801(2) 0.0390(11) Uani 1 1 d .
O5 O 0.32301(13) 0.8253(2) 0.4089(2) 0.0341(10) Uani 1 1 d .
O6 O 0.42736(14) 0.8273(2) 0.4697(2) 0.0404(11) Uani 1 1 d .
O7 O 0.41813(12) 0.91221(19) 0.2278(2) 0.0275(9) Uani 1 1 d .
O8 O 0.31473(12) 0.9169(2) 0.1657(2) 0.0270(9) Uani 1 1 d .
C1 C 0.2168(2) 1.0446(3) 0.3302(4) 0.0393(16) Uani 1 1 d .
H1A H 0.2158 1.0751 0.2848 0.047 Uiso 1 1 calc R
H1B H 0.2336 1.0663 0.3826 0.047 Uiso 1 1 calc R
C2 C 0.16827(19) 1.0289(3) 0.3298(4) 0.0411(17) Uani 1 1 d .
H2A H 0.1698 0.9973 0.3744 0.049 Uiso 1 1 calc R
H2B H 0.1534 1.0691 0.3424 0.049 Uiso 1 1 calc R
C3 C 0.14485(19) 0.9344(3) 0.2443(3) 0.0337(15) Uani 1 1 d .
H3A H 0.1745 0.9196 0.2844 0.040 Uiso 1 1 calc R
H3B H 0.1470 0.9262 0.1884 0.040 Uiso 1 1 calc R
C4 C 0.10379(19) 0.8959(3) 0.2568(3) 0.0356(15) Uani 1 1 d .
H4A H 0.1015 0.9051 0.3125 0.043 Uiso 1 1 calc R
H4B H 0.1104 0.8488 0.2541 0.043 Uiso 1 1 calc R
C5 C 0.0580(2) 0.9007(4) 0.0838(4) 0.0456(18) Uani 1 1 d .
H5A H 0.0293 0.9135 0.0399 0.055 Uiso 1 1 calc R
H5B H 0.0837 0.9300 0.0801 0.055 Uiso 1 1 calc R
C6 C 0.0704(2) 0.8328(4) 0.0679(4) 0.0475(19) Uani 1 1 d .
H6A H 0.0480 0.8019 0.0803 0.057 Uiso 1 1 calc R
H6B H 0.0686 0.8278 0.0093 0.057 Uiso 1 1 calc R
C7 C 0.1355(2) 0.7611(4) 0.0967(4) 0.0511(19) Uani 1 1 d .
H7A H 0.1441 0.7681 0.0455 0.061 Uiso 1 1 calc R
H7B H 0.1116 0.7262 0.0866 0.061 Uiso 1 1 calc R
C8 C 0.1783(2) 0.7411(3) 0.1645(4) 0.0455(18) Uani 1 1 d .
H8A H 0.1695 0.7327 0.2152 0.055 Uiso 1 1 calc R
H8B H 0.1912 0.7003 0.1491 0.055 Uiso 1 1 calc R
C9 C 0.2589(2) 0.7674(3) 0.1918(4) 0.0373(16) Uani 1 1 d .
C10 C 0.2829(2) 0.7327(3) 0.2610(4) 0.0374(16) Uani 1 1 d .
C11 C 0.3254(2) 0.7065(3) 0.2624(4) 0.0469(18) Uani 1 1 d .
H11A H 0.3423 0.6814 0.3087 0.056 Uiso 1 1 calc R
C12 C 0.3446(2) 0.7155(3) 0.1984(5) 0.0477(18) Uani 1 1 d .
H12A H 0.3733 0.6946 0.1996 0.057 Uiso 1 1 calc R
C13 C 0.3223(2) 0.7540(3) 0.1342(4) 0.0429(18) Uani 1 1 d .
H13A H 0.3362 0.7613 0.0916 0.051 Uiso 1 1 calc R
C14 C 0.2788(2) 0.7835(3) 0.1293(4) 0.0367(16) Uani 1 1 d .
C15 C 0.2549(2) 0.8261(3) 0.0582(3) 0.0413(17) Uani 1 1 d .
H15A H 0.2275 0.8021 0.0229 0.050 Uiso 1 1 calc R
H15B H 0.2769 0.8332 0.0254 0.050 Uiso 1 1 calc R
C16 C 0.23801(19) 0.8921(3) 0.0771(3) 0.0319(15) Uani 1 1 d .
C17 C 0.26831(18) 0.9362(3) 0.1310(3) 0.0264(14) Uani 1 1 d .
C18 C 0.25338(19) 0.9957(3) 0.1510(3) 0.0299(14) Uani 1 1 d .
C19 C 0.2068(2) 1.0130(3) 0.1131(3) 0.0348(16) Uani 1 1 d .
H19A H 0.1955 1.0539 0.1250 0.042 Uiso 1 1 calc R
C20 C 0.1765(2) 0.9712(4) 0.0582(3) 0.0418(18) Uani 1 1 d .
H20A H 0.1448 0.9838 0.0326 0.050 Uiso 1 1 calc R
C21 C 0.1923(2) 0.9120(4) 0.0410(3) 0.0424(18) Uani 1 1 d .
H21A H 0.1713 0.8838 0.0032 0.051 Uiso 1 1 calc R
C22 C 0.2857(2) 1.0440(3) 0.2076(3) 0.0328(15) Uani 1 1 d .
H22A H 0.3091 1.0587 0.1807 0.039 Uiso 1 1 calc R
H22B H 0.2668 1.0825 0.2126 0.039 Uiso 1 1 calc R
C23 C 0.31208(19) 1.0214(3) 0.2932(3) 0.0284(13) Uani 1 1 d .
C24 C 0.3608(2) 1.0301(3) 0.3235(3) 0.0340(15) Uani 1 1 d .
H24A H 0.3771 1.0497 0.2895 0.041 Uiso 1 1 calc R
C25 C 0.3852(2) 1.0109(3) 0.4010(4) 0.0365(16) Uani 1 1 d .
H25A H 0.4180 1.0190 0.4214 0.044 Uiso 1 1 calc R
C26 C 0.3627(2) 0.9800(3) 0.4498(3) 0.0332(15) Uani 1 1 d .
H26A H 0.3803 0.9645 0.5025 0.040 Uiso 1 1 calc R
C27 C 0.31430(19) 0.9709(3) 0.4230(3) 0.0258(13) Uani 1 1 d .
C28 C 0.2892(2) 0.9391(3) 0.4777(3) 0.0351(16) Uani 1 1 d .
H28A H 0.3131 0.9264 0.5296 0.042 Uiso 1 1 calc R
H28B H 0.2685 0.9719 0.4915 0.042 Uiso 1 1 calc R
C29 C 0.2600(2) 0.8799(3) 0.4434(3) 0.0292(14) Uani 1 1 d .
C30 C 0.2762(2) 0.8282(3) 0.4079(3) 0.0315(15) Uani 1 1 d .
C31 C 0.2465(2) 0.7774(3) 0.3704(4) 0.0364(15) Uani 1 1 d .
C32 C 0.2011(2) 0.7771(4) 0.3757(4) 0.0440(18) Uani 1 1 d .
H32A H 0.1804 0.7426 0.3512 0.053 Uiso 1 1 calc R
C33 C 0.1854(2) 0.8258(3) 0.4160(4) 0.0384(16) Uani 1 1 d .
H33A H 0.1546 0.8238 0.4214 0.046 Uiso 1 1 calc R
C34 C 0.2141(2) 0.8777(3) 0.4487(3) 0.0358(16) Uani 1 1 d .
H34A H 0.2028 0.9120 0.4750 0.043 Uiso 1 1 calc R
C35 C 0.3545(2) 0.8142(4) 0.4935(4) 0.064(2) Uani 1 1 d .
H35A H 0.3612 0.8565 0.5225 0.077 Uiso 1 1 calc R
H35B H 0.3382 0.7863 0.5236 0.077 Uiso 1 1 calc R
C36 C 0.3975(2) 0.7844(3) 0.4945(4) 0.0440(17) Uani 1 1 d .
H36A H 0.4136 0.7686 0.5508 0.053 Uiso 1 1 calc R
H36B H 0.3909 0.7461 0.4574 0.053 Uiso 1 1 calc R
C37 C 0.4744(2) 0.8077(3) 0.4949(4) 0.0425(17) Uani 1 1 d .
H37A H 0.4769 0.7616 0.4796 0.051 Uiso 1 1 calc R
H37B H 0.4875 0.8117 0.5553 0.051 Uiso 1 1 calc R
C38 C 0.5013(2) 0.8513(3) 0.4525(3) 0.0387(16) Uani 1 1 d .
H38A H 0.5346 0.8527 0.4863 0.046 Uiso 1 1 calc R
H38B H 0.4886 0.8961 0.4498 0.046 Uiso 1 1 calc R
C39 C 0.43646(18) 0.8095(3) 0.3019(3) 0.0321(15) Uani 1 1 d .
H39A H 0.4323 0.7874 0.2486 0.039 Uiso 1 1 calc R
H39B H 0.4251 0.7796 0.3374 0.039 Uiso 1 1 calc R
C40 C 0.40685(19) 0.8708(3) 0.2875(3) 0.0318(15) Uani 1 1 d .
H40A H 0.3731 0.8589 0.2677 0.038 Uiso 1 1 calc R
H40B H 0.4125 0.8947 0.3399 0.038 Uiso 1 1 calc R
C41 C 0.39044(19) 0.9004(3) 0.1450(3) 0.0323(15) Uani 1 1 d .
H41A H 0.3831 0.8534 0.1380 0.039 Uiso 1 1 calc R
H41B H 0.4090 0.9121 0.1076 0.039 Uiso 1 1 calc R
C42 C 0.34540(18) 0.9385(3) 0.1211(3) 0.0365(16) Uani 1 1 d .
H42A H 0.3524 0.9853 0.1322 0.044 Uiso 1 1 calc R
H42B H 0.3297 0.9332 0.0615 0.044 Uiso 1 1 calc R
C43 C 0.2639(2) 0.7201(3) 0.3326(4) 0.0503(19) Uani 1 1 d .
H43A H 0.2377 0.6887 0.3141 0.060 Uiso 1 1 calc R
H43B H 0.2890 0.6986 0.3764 0.060 Uiso 1 1 calc R
C44 C 0.28974(18) 0.9936(3) 0.3456(3) 0.0262(13) Uani 1 1 d .
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'
O O 0.0106 0.0060 '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'
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
O2 Cd1 S1 76.69(10) . .
O2 Cd1 I1 90.71(10) . .
S1 Cd1 I1 115.43(4) . .
O2 Cd1 I2 88.91(9) . 2
S1 Cd1 I2 105.63(4) . 2
I1 Cd1 I2 137.65(3) . 2
O2 Cd1 I2 171.24(10) . .
S1 Cd1 I2 96.18(4) . .
I1 Cd1 I2 97.014(19) . .
I2 Cd1 I2 88.159(18) 2 .
O7 Cd2 O7 161.82(19) 2_655 .
O7 Cd2 S2 89.05(10) 2_655 .
O7 Cd2 S2 76.65(9) . .
O7 Cd2 S2 76.65(9) 2_655 2_655
O7 Cd2 S2 89.05(10) . 2_655
S2 Cd2 S2 76.83(7) . 2_655
O7 Cd2 I3 98.92(9) 2_655 2_655
O7 Cd2 I3 93.48(9) . 2_655
S2 Cd2 I3 167.37(3) . 2_655
S2 Cd2 I3 95.39(3) 2_655 2_655
O7 Cd2 I3 93.48(9) 2_655 .
O7 Cd2 I3 98.92(9) . .
S2 Cd2 I3 95.39(3) . .
S2 Cd2 I3 167.37(3) 2_655 .
I3 Cd2 I3 93.90(2) 2_655 .
I4 Cd3 I4 117.90(3) 2_655 .
I4 Cd3 I3 112.168(15) 2_655 2_655
I4 Cd3 I3 109.354(14) . 2_655
I4 Cd3 I3 109.353(14) 2_655 .
I4 Cd3 I3 112.171(15) . .
I3 Cd3 I3 93.21(2) 2_655 .
Cd1 I2 Cd1 88.248(18) 2 .
Cd2 I3 Cd3 86.445(16) . .
C4 S1 C5 104.2(3) . .
C4 S1 Cd1 96.5(2) . .
C5 S1 Cd1 102.7(2) . .
C39 S2 C38 103.5(3) . .
C39 S2 Cd2 93.83(19) . .
C38 S2 Cd2 111.3(2) . .
C44 O1 C1 113.8(4) . .
C2 O2 C3 114.8(4) . .
C2 O2 Cd1 120.0(3) . .
C3 O2 Cd1 112.8(3) . .
C7 O3 C6 113.5(5) . .
C9 O4 C8 113.2(5) . .
C30 O5 C35 111.1(4) . .
C37 O6 C36 113.2(5) . .
C41 O7 C40 114.2(4) . .
C41 O7 Cd2 116.4(3) . .
C40 O7 Cd2 115.1(3) . .
C17 O8 C42 113.6(4) . .
O1 C1 C2 110.5(5) . .
O2 C2 C1 115.0(5) . .
O2 C3 C4 111.1(5) . .
C3 C4 S1 114.1(4) . .
C6 C5 S1 115.3(5) . .
O3 C6 C5 109.2(5) . .
O3 C7 C8 109.8(5) . .
O4 C8 C7 110.5(6) . .
C10 C9 O4 122.4(6) . .
C10 C9 C14 122.9(6) . .
O4 C9 C14 114.7(6) . .
C11 C10 C9 117.2(6) . .
C11 C10 C43 118.9(6) . .
C9 C10 C43 123.8(6) . .
C10 C11 C12 122.0(7) . .
C13 C12 C11 119.7(6) . .
C12 C13 C14 121.3(7) . .
C9 C14 C13 116.2(6) . .
C9 C14 C15 123.2(6) . .
C13 C14 C15 120.5(6) . .
C14 C15 C16 117.4(5) . .
C21 C16 C17 117.1(6) . .
C21 C16 C15 121.2(6) . .
C17 C16 C15 121.7(5) . .
C18 C17 O8 120.1(5) . .
C18 C17 C16 122.7(5) . .
O8 C17 C16 117.2(5) . .
C17 C18 C19 117.6(6) . .
C17 C18 C22 123.2(5) . .
C19 C18 C22 119.1(6) . .
C20 C19 C18 120.9(6) . .
C21 C20 C19 119.9(6) . .
C20 C21 C16 121.7(6) . .
C23 C22 C18 117.6(5) . .
C44 C23 C24 117.4(5) . .
C44 C23 C22 122.6(5) . .
C24 C23 C22 120.0(5) . .
C25 C24 C23 121.1(6) . .
C24 C25 C26 120.3(5) . .
C25 C26 C27 120.8(5) . .
C44 C27 C26 118.0(5) . .
C44 C27 C28 121.2(5) . .
C26 C27 C28 120.8(5) . .
C29 C28 C27 116.4(5) . .
C30 C29 C34 118.7(6) . .
C30 C29 C28 123.7(5) . .
C34 C29 C28 117.6(6) . .
C29 C30 O5 120.6(5) . .
C29 C30 C31 121.5(6) . .
O5 C30 C31 118.0(6) . .
C32 C31 C30 118.1(6) . .
C32 C31 C43 119.6(6) . .
C30 C31 C43 122.0(6) . .
C33 C32 C31 121.1(6) . .
C32 C33 C34 120.2(6) . .
C33 C34 C29 120.1(6) . .
C36 C35 O5 112.7(6) . .
O6 C36 C35 112.1(6) . .
O6 C37 C38 107.8(5) . .
C37 C38 S2 114.2(4) . .
C40 C39 S2 112.9(4) . .
O7 C40 C39 111.0(5) . .
O7 C41 C42 112.7(5) . .
O8 C42 C41 111.0(5) . .
C31 C43 C10 118.1(5) . .
O1 C44 C27 117.5(5) . .
O1 C44 C23 120.2(5) . .
C27 C44 C23 122.3(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.562(4) .
Cd1 S1 2.596(2) .
Cd1 I1 2.6879(7) .
Cd1 I2 2.7617(6) 2
Cd1 I2 3.0696(6) .
Cd2 O7 2.385(3) 2_655
Cd2 O7 2.385(3) .
Cd2 S2 2.7563(17) .
Cd2 S2 2.7563(17) 2_655
Cd2 I3 2.8473(6) 2_655
Cd2 I3 2.8473(6) .
Cd3 I4 2.6861(6) 2_655
Cd3 I4 2.6861(6) .
Cd3 I3 2.8634(6) 2_655
Cd3 I3 2.8635(6) .
I2 Cd1 2.7616(6) 2
S1 C4 1.806(5) .
S1 C5 1.816(6) .
S2 C39 1.812(5) .
S2 C38 1.812(6) .
O1 C44 1.381(6) .
O1 C1 1.432(7) .
O2 C2 1.421(6) .
O2 C3 1.428(7) .
O3 C7 1.403(8) .
O3 C6 1.426(7) .
O4 C9 1.395(7) .
O4 C8 1.442(7) .
O5 C30 1.392(6) .
O5 C35 1.484(7) .
O6 C37 1.397(7) .
O6 C36 1.405(7) .
O7 C41 1.428(6) .
O7 C40 1.440(6) .
O8 C17 1.390(6) .
O8 C42 1.423(6) .
C1 C2 1.479(8) .
C3 C4 1.525(8) .
C5 C6 1.490(9) .
C7 C8 1.500(9) .
C9 C10 1.380(9) .
C9 C14 1.405(9) .
C10 C11 1.372(9) .
C10 C43 1.512(9) .
C11 C12 1.388(9) .
C12 C13 1.353(9) .
C13 C14 1.410(8) .
C14 C15 1.493(9) .
C15 C16 1.512(9) .
C16 C21 1.378(8) .
C16 C17 1.409(8) .
C17 C18 1.377(8) .
C18 C19 1.392(7) .
C18 C22 1.513(8) .
C19 C20 1.385(9) .
C20 C21 1.369(9) .
C22 C23 1.509(7) .
C23 C44 1.386(8) .
C23 C24 1.398(7) .
C24 C25 1.364(8) .
C25 C26 1.370(8) .
C26 C27 1.388(7) .
C27 C44 1.385(7) .
C27 C28 1.508(8) .
C28 C29 1.508(8) .
C29 C30 1.378(8) .
C29 C34 1.399(8) .
C30 C31 1.394(8) .
C31 C32 1.385(8) .
C31 C43 1.505(9) .
C32 C33 1.373(9) .
C33 C34 1.375(9) .
C35 C36 1.416(9) .
C37 C38 1.521(9) .
C39 C40 1.514(8) .
C41 C42 1.500(8) .
