#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:48:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179541 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/10/4501017.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_4501017
loop_
_publ_author_name
'Kim, Kihwan'
'Park, Sunhong'
'Park, Ki-Min'
'Lee, Shim Sung'
_publ_section_title
;
 Thiacalix[4]arene-Based Three-Dimensional Coordination Polymers
 Incorporating Neutral Bridging Coligands
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4059
_journal_paper_doi               10.1021/cg2006315
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety
;
C114 H148 Cd4 N6 O28 S8, 2(C3 H7 N O), 2(H2 O)
;
_chemical_formula_sum            'C120 H166 Cd4 N8 O32 S8'
_chemical_formula_weight         2938.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 103.852(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.3454(16)
_cell_length_b                   14.9971(12)
_cell_length_c                   22.4622(17)
_cell_measurement_reflns_used    4413
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.63
_cell_measurement_theta_min      2.31
_cell_volume                     6654.4(9)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_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  0.1431
_diffrn_reflns_av_sigmaI/netI    0.1511
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            55704
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.831
_exptl_absorpt_correction_T_max  0.9441
_exptl_absorpt_correction_T_min  0.9068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3036
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.551
_refine_diff_density_min         -1.284
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         13088
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1917
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0859P)²+22.6423P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1708
_refine_ls_wR_factor_ref         0.2340
_reflns_number_gt                5676
_reflns_number_total             13088
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg2006315_si_001.cif
_cod_data_source_block           complex4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4501017
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.90141(4) 0.22896(6) 0.79383(4) 0.0545(3) Uani 1 1 d .
Cd2 Cd 1.01017(4) 0.28437(5) 0.68638(4) 0.0491(2) Uani 1 1 d .
S1 S 0.93542(12) 0.36311(17) 0.50154(12) 0.0463(7) Uani 1 1 d .
S2 S 0.73909(13) 0.43452(16) 0.29207(11) 0.0405(6) Uani 1 1 d .
S3 S 0.54965(11) 0.50374(15) 0.43086(11) 0.0375(6) Uani 1 1 d .
S4 S 0.74793(14) 0.41861(18) 0.64348(11) 0.0505(7) Uani 1 1 d .
O1 O 0.8410(4) 0.3031(4) 0.5675(3) 0.057(2) Uani 1 1 d .
O2 O 0.8977(4) 0.2902(5) 0.6900(3) 0.062(2) Uani 1 1 d .
O3 O 0.8146(4) 0.2106(5) 0.7063(4) 0.077(2) Uani 1 1 d .
O4 O 0.8602(3) 0.4742(4) 0.3951(3) 0.0404(15) Uani 1 1 d .
O5 O 0.9135(4) 0.6360(5) 0.3728(4) 0.063(2) Uani 1 1 d .
O6 O 0.9690(4) 0.5745(5) 0.3124(4) 0.065(2) Uani 1 1 d .
O7 O 0.6463(3) 0.3807(4) 0.3694(3) 0.0400(15) Uani 1 1 d .
O8 O 0.5930(4) 0.3039(5) 0.2547(3) 0.058(2) Uani 1 1 d .
O9 O 0.5136(3) 0.2394(5) 0.2894(3) 0.0512(18) Uani 1 1 d .
O10 O 0.6757(3) 0.5410(4) 0.5409(3) 0.0379(15) Uani 1 1 d .
O11 O 0.6725(4) 0.6250(6) 0.6533(4) 0.076(2) Uani 1 1 d .
O12 O 0.5843(4) 0.6998(5) 0.6079(3) 0.066(2) Uani 1 1 d .
C1 C 0.8444(5) 0.3948(6) 0.5728(4) 0.041(2) Uani 1 1 d .
C2 C 0.8090(5) 0.4509(6) 0.6033(4) 0.044(2) Uani 1 1 d .
C3 C 0.8222(5) 0.5425(7) 0.6030(4) 0.045(2) Uani 1 1 d .
H3 H 0.7982 0.5804 0.6243 0.053 Uiso 1 1 calc R
C4 C 0.8671(5) 0.5815(6) 0.5743(5) 0.042(2) Uani 1 1 d .
C5 C 0.9011(4) 0.5237(6) 0.5434(5) 0.044(2) Uani 1 1 d .
H5 H 0.9327 0.5475 0.5227 0.053 Uiso 1 1 calc R
C6 C 0.8900(5) 0.4322(6) 0.5421(4) 0.041(2) Uani 1 1 d .
C7 C 0.8367(4) 0.3868(6) 0.3956(4) 0.037(2) Uani 1 1 d .
C8 C 0.8679(4) 0.3274(6) 0.4409(4) 0.038(2) Uani 1 1 d .
C9 C 0.8451(5) 0.2400(6) 0.4369(5) 0.042(2) Uani 1 1 d .
H9 H 0.8662 0.1990 0.4679 0.051 Uiso 1 1 calc R
C10 C 0.7927(5) 0.2101(6) 0.3896(5) 0.041(2) Uani 1 1 d .
C11 C 0.7607(5) 0.2722(6) 0.3464(4) 0.038(2) Uani 1 1 d .
H11 H 0.7237 0.2541 0.3143 0.045 Uiso 1 1 calc R
C12 C 0.7821(5) 0.3602(6) 0.3497(4) 0.037(2) Uani 1 1 d .
C13 C 0.6485(4) 0.4718(6) 0.3641(4) 0.034(2) Uani 1 1 d .
C14 C 0.6961(4) 0.5049(6) 0.3341(4) 0.033(2) Uani 1 1 d .
C15 C 0.7073(5) 0.5958(6) 0.3310(4) 0.041(2) Uani 1 1 d .
H15 H 0.7411 0.6163 0.3116 0.050 Uiso 1 1 calc R
C16 C 0.6706(5) 0.6574(6) 0.3556(4) 0.039(2) Uani 1 1 d .
C17 C 0.6242(5) 0.6245(6) 0.3861(4) 0.043(2) Uani 1 1 d .
H17 H 0.5985 0.6656 0.4034 0.051 Uiso 1 1 calc R
C18 C 0.6137(4) 0.5330(6) 0.3925(4) 0.035(2) Uani 1 1 d .
C19 C 0.6461(4) 0.4597(6) 0.5396(4) 0.037(2) Uani 1 1 d .
C20 C 0.5898(4) 0.4328(6) 0.4919(4) 0.035(2) Uani 1 1 d .
C21 C 0.5613(4) 0.3488(6) 0.4942(4) 0.036(2) Uani 1 1 d .
H21 H 0.5223 0.3326 0.4635 0.043 Uiso 1 1 calc R
C22 C 0.5885(5) 0.2877(6) 0.5402(5) 0.041(2) Uani 1 1 d .
C23 C 0.6454(5) 0.3134(7) 0.5844(5) 0.044(3) Uani 1 1 d .
H23 H 0.6649 0.2723 0.6159 0.053 Uiso 1 1 calc R
C24 C 0.6748(5) 0.3965(6) 0.5844(4) 0.040(2) Uani 1 1 d .
C25 C 0.8110(5) 0.2461(7) 0.6039(5) 0.049(3) Uani 1 1 d .
H25A H 0.8130 0.1840 0.5894 0.058 Uiso 1 1 calc R
H25B H 0.7627 0.2623 0.5977 0.058 Uiso 1 1 calc R
C26 C 0.8439(6) 0.2498(7) 0.6709(5) 0.050(3) Uani 1 1 d .
C27 C 0.9084(5) 0.4781(7) 0.3585(5) 0.057(3) Uani 1 1 d .
H27A H 0.8886 0.4501 0.3182 0.068 Uiso 1 1 calc R
H27B H 0.9489 0.4432 0.3787 0.068 Uiso 1 1 calc R
C28 C 0.9296(5) 0.5714(7) 0.3482(4) 0.041(2) Uani 1 1 d .
C29 C 0.5841(5) 0.3355(7) 0.3563(5) 0.051(3) Uani 1 1 d .
H29A H 0.5484 0.3784 0.3602 0.061 Uiso 1 1 calc R
H29B H 0.5861 0.2891 0.3881 0.061 Uiso 1 1 calc R
C30 C 0.5630(5) 0.2921(6) 0.2955(5) 0.041(2) Uani 1 1 d .
C31 C 0.6352(5) 0.6176(6) 0.5449(4) 0.049(3) Uani 1 1 d .
H31A H 0.5885 0.6053 0.5212 0.059 Uiso 1 1 calc R
H31B H 0.6526 0.6680 0.5246 0.059 Uiso 1 1 calc R
C32 C 0.6321(5) 0.6472(7) 0.6077(5) 0.042(2) Uani 1 1 d .
C33 C 0.8769(5) 0.6822(7) 0.5719(5) 0.052(3) Uani 1 1 d .
C34 C 0.8368(6) 0.7326(7) 0.6106(7) 0.089(4) Uani 1 1 d .
H34A H 0.8439 0.7969 0.6072 0.133 Uiso 1 1 calc R
H34B H 0.8523 0.7143 0.6536 0.133 Uiso 1 1 calc R
H34C H 0.7885 0.7190 0.5959 0.133 Uiso 1 1 calc R
C35 C 0.9505(6) 0.7073(7) 0.5969(6) 0.074(4) Uani 1 1 d .
H35A H 0.9555 0.7721 0.5947 0.111 Uiso 1 1 calc R
H35B H 0.9783 0.6781 0.5725 0.111 Uiso 1 1 calc R
H35C H 0.9652 0.6878 0.6397 0.111 Uiso 1 1 calc R
C36 C 0.8526(7) 0.7096(8) 0.5053(6) 0.088(4) Uani 1 1 d .
H36A H 0.8575 0.7743 0.5017 0.133 Uiso 1 1 calc R
H36B H 0.8049 0.6932 0.4903 0.133 Uiso 1 1 calc R
H36C H 0.8797 0.6791 0.4808 0.133 Uiso 1 1 calc R
C37 C 0.7715(6) 0.1120(7) 0.3850(6) 0.063(3) Uani 1 1 d .
C38 C 0.8246(8) 0.0584(11) 0.3587(8) 0.131(6) Uani 1 1 d U
H38A H 0.8262 0.0827 0.3185 0.196 Uiso 1 1 calc R
H38B H 0.8114 -0.0045 0.3542 0.196 Uiso 1 1 calc R
H38C H 0.8694 0.0636 0.3868 0.196 Uiso 1 1 calc R
C39 C 0.7063(6) 0.0960(7) 0.3380(7) 0.092(5) Uani 1 1 d .
H39A H 0.7102 0.1197 0.2983 0.138 Uiso 1 1 calc R
H39B H 0.6692 0.1261 0.3507 0.138 Uiso 1 1 calc R
H39C H 0.6972 0.0318 0.3343 0.138 Uiso 1 1 calc R
C40 C 0.7714(9) 0.0741(12) 0.4434(8) 0.139(6) Uani 1 1 d U
H40A H 0.8151 0.0855 0.4721 0.208 Uiso 1 1 calc R
H40B H 0.7639 0.0097 0.4390 0.208 Uiso 1 1 calc R
H40C H 0.7352 0.1013 0.4592 0.208 Uiso 1 1 calc R
C41 C 0.6802(6) 0.7588(7) 0.3472(5) 0.054(3) Uani 1 1 d .
C42 C 0.6735(7) 0.8101(7) 0.4041(6) 0.089(5) Uani 1 1 d .
H42A H 0.7087 0.7902 0.4395 0.133 Uiso 1 1 calc R
H42B H 0.6288 0.7988 0.4117 0.133 Uiso 1 1 calc R
H42C H 0.6788 0.8740 0.3976 0.133 Uiso 1 1 calc R
C43 C 0.7507(7) 0.7786(7) 0.3391(6) 0.078(4) Uani 1 1 d .
H43A H 0.7844 0.7582 0.3753 0.118 Uiso 1 1 calc R
H43B H 0.7557 0.8429 0.3339 0.118 Uiso 1 1 calc R
H43C H 0.7575 0.7473 0.3027 0.118 Uiso 1 1 calc R
C44 C 0.6278(7) 0.7898(8) 0.2933(7) 0.101(5) Uani 1 1 d .
H44A H 0.5828 0.7768 0.2996 0.151 Uiso 1 1 calc R
H44B H 0.6336 0.7588 0.2564 0.151 Uiso 1 1 calc R
H44C H 0.6325 0.8542 0.2881 0.151 Uiso 1 1 calc R
C45 C 0.5594(5) 0.1944(6) 0.5399(5) 0.049(3) Uani 1 1 d .
C46 C 0.5566(9) 0.1495(11) 0.4817(8) 0.123(6) Uani 1 1 d U
H46A H 0.6025 0.1438 0.4755 0.185 Uiso 1 1 calc R
H46B H 0.5288 0.1845 0.4481 0.185 Uiso 1 1 calc R
H46C H 0.5368 0.0901 0.4823 0.185 Uiso 1 1 calc R
C47 C 0.4890(7) 0.1979(10) 0.5461(8) 0.104(5) Uani 1 1 d U
H47A H 0.4876 0.2280 0.5845 0.157 Uiso 1 1 calc R
H47B H 0.4714 0.1371 0.5465 0.157 Uiso 1 1 calc R
H47C H 0.4611 0.2309 0.5115 0.157 Uiso 1 1 calc R
C48 C 0.5986(8) 0.1336(10) 0.5892(8) 0.116(5) Uani 1 1 d U
H48A H 0.6000 0.1595 0.6295 0.174 Uiso 1 1 calc R
H48B H 0.6449 0.1267 0.5841 0.174 Uiso 1 1 calc R
H48C H 0.5765 0.0752 0.5860 0.174 Uiso 1 1 calc R
N1 N 0.9885(4) 0.1858(6) 0.6106(4) 0.056(2) Uani 1 1 d .
H1A H 0.9627 0.1402 0.6204 0.067 Uiso 1 1 calc R
H1B H 0.9641 0.2128 0.5755 0.067 Uiso 1 1 calc R
C49 C 1.0513(6) 0.1489(7) 0.5994(5) 0.062(3) Uani 1 1 d .
H49A H 1.0701 0.1056 0.6324 0.074 Uiso 1 1 calc R
H49B H 1.0845 0.1979 0.6023 0.074 Uiso 1 1 calc R
C50 C 1.0439(6) 0.1032(8) 0.5387(6) 0.079(4) Uani 1 1 d .
H50A H 1.0241 0.1459 0.5057 0.095 Uiso 1 1 calc R
H50B H 1.0895 0.0868 0.5339 0.095 Uiso 1 1 calc R
C51 C 1.0019(6) 0.0235(8) 0.5311(6) 0.076(4) Uani 1 1 d .
H51A H 0.9557 0.0399 0.5339 0.091 Uiso 1 1 calc R
H51B H 1.0206 -0.0187 0.5648 0.091 Uiso 1 1 calc R
O13 O 0.9428(4) 0.0936(6) 0.7671(4) 0.072(2) Uani 1 1 d .
N2 N 0.9571(5) -0.0542(7) 0.7634(5) 0.069(3) Uani 1 1 d .
C52 C 0.9289(6) 0.0189(9) 0.7804(5) 0.065(3) Uani 1 1 d .
H52 H 0.8963 0.0119 0.8041 0.078 Uiso 1 1 calc R
C53 C 1.0071(7) -0.0510(10) 0.7289(6) 0.098(5) Uani 1 1 d .
H53A H 1.0207 -0.1118 0.7212 0.147 Uiso 1 1 calc R
H53B H 1.0466 -0.0179 0.7519 0.147 Uiso 1 1 calc R
H53C H 0.9885 -0.0210 0.6897 0.147 Uiso 1 1 calc R
C54 C 0.9360(9) -0.1409(10) 0.7800(8) 0.121(6) Uani 1 1 d .
H54A H 0.9611 -0.1874 0.7641 0.181 Uiso 1 1 calc R
H54B H 0.8874 -0.1485 0.7623 0.181 Uiso 1 1 calc R
H54C H 0.9452 -0.1456 0.8247 0.181 Uiso 1 1 calc R
O14 O 0.8937(5) 0.3764(6) 0.8162(4) 0.082(3) Uani 1 1 d .
N3 N 0.9513(5) 0.4949(7) 0.7894(5) 0.067(3) Uani 1 1 d .
C55 C 0.9002(7) 0.4448(9) 0.7853(6) 0.074(4) Uani 1 1 d .
H55 H 0.8612 0.4611 0.7546 0.089 Uiso 1 1 calc R
C56 C 1.0166(7) 0.4740(10) 0.8302(6) 0.098(5) Uani 1 1 d .
H56A H 1.0492 0.5209 0.8273 0.146 Uiso 1 1 calc R
H56B H 1.0328 0.4167 0.8185 0.146 Uiso 1 1 calc R
H56C H 1.0116 0.4704 0.8725 0.146 Uiso 1 1 calc R
C57 C 0.9497(7) 0.5718(8) 0.7497(6) 0.083(4) Uani 1 1 d .
H57A H 0.9937 0.6020 0.7603 0.124 Uiso 1 1 calc R
H57B H 0.9143 0.6131 0.7551 0.124 Uiso 1 1 calc R
H57C H 0.9401 0.5521 0.7068 0.124 Uiso 1 1 calc R
O15 O 0.8668(5) 0.0297(7) 0.6075(6) 0.122(4) Uani 1 1 d .
N4 N 0.7691(6) -0.0380(7) 0.6139(6) 0.085(3) Uani 1 1 d .
C58 C 0.8189(11) -0.0178(15) 0.5892(11) 0.146(7) Uani 1 1 d U
H58 H 0.8169 -0.0450 0.5506 0.175 Uiso 1 1 calc R
C59 C 0.7132(9) -0.0886(11) 0.5793(9) 0.144(8) Uani 1 1 d .
H59A H 0.6799 -0.0975 0.6038 0.217 Uiso 1 1 calc R
H59B H 0.7294 -0.1467 0.5687 0.217 Uiso 1 1 calc R
H59C H 0.6922 -0.0563 0.5417 0.217 Uiso 1 1 calc R
C60 C 0.7623(9) -0.0150(13) 0.6714(9) 0.145(7) Uani 1 1 d U
H60A H 0.7195 -0.0386 0.6775 0.218 Uiso 1 1 calc R
H60B H 0.7625 0.0502 0.6751 0.218 Uiso 1 1 calc R
H60C H 0.8000 -0.0400 0.7024 0.218 Uiso 1 1 calc R
O1W O 0.7044(7) 0.1594(10) 0.7521(6) 0.174(5) Uani 1 1 d U
H1WA H 0.7160 0.2019 0.7315 0.261 Uiso 1 1 d R
H1WB H 0.7409 0.1337 0.7721 0.261 Uiso 1 1 d R
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'
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'
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'
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
O12 Cd1 O14 88.4(3) 2_646 .
O12 Cd1 O3 135.8(3) 2_646 .
O14 Cd1 O3 102.9(3) . .
O12 Cd1 O13 96.7(3) 2_646 .
O14 Cd1 O13 161.6(3) . .
O3 Cd1 O13 85.8(3) . .
O12 Cd1 O9 100.7(3) 2_646 4_666
O14 Cd1 O9 86.1(3) . 4_666
O3 Cd1 O9 122.4(3) . 4_666
O13 Cd1 O9 75.6(3) . 4_666
O12 Cd1 O2 168.4(3) 2_646 .
O14 Cd1 O2 81.9(3) . .
O3 Cd1 O2 53.5(3) . .
O13 Cd1 O2 90.7(3) . .
O9 Cd1 O2 72.4(2) 4_666 .
O12 Cd1 O11 51.9(3) 2_646 2_646
O14 Cd1 O11 113.4(3) . 2_646
O3 Cd1 O11 84.9(3) . 2_646
O13 Cd1 O11 83.2(3) . 2_646
O9 Cd1 O11 143.2(2) 4_666 2_646
O2 Cd1 O11 138.3(3) . 2_646
O12 Cd1 C26 162.4(3) 2_646 .
O14 Cd1 C26 94.3(3) . .
O3 Cd1 C26 26.9(3) . .
O13 Cd1 C26 86.2(3) . .
O9 Cd1 C26 96.8(3) 4_666 .
O2 Cd1 C26 26.7(3) . .
O11 Cd1 C26 111.6(3) 2_646 .
O12 Cd1 C32 26.4(3) 2_646 2_646
O14 Cd1 C32 102.2(3) . 2_646
O3 Cd1 C32 110.0(3) . 2_646
O13 Cd1 C32 89.7(3) . 2_646
O9 Cd1 C32 123.5(3) 4_666 2_646
O2 Cd1 C32 163.4(3) . 2_646
O11 Cd1 C32 25.5(2) 2_646 2_646
C26 Cd1 C32 136.9(3) . 2_646
O6 Cd2 N1 131.8(3) 3_766 .
O6 Cd2 O2 99.0(3) 3_766 .
N1 Cd2 O2 92.1(3) . .
O6 Cd2 O9 100.3(3) 3_766 4_666
N1 Cd2 O9 127.9(3) . 4_666
O2 Cd2 O9 76.4(2) . 4_666
O6 Cd2 O8 115.4(3) 3_766 4_666
N1 Cd2 O8 95.9(3) . 4_666
O2 Cd2 O8 123.4(3) . 4_666
O9 Cd2 O8 55.1(2) 4_666 4_666
O6 Cd2 O5 53.8(2) 3_766 3_766
N1 Cd2 O5 86.9(3) . 3_766
O2 Cd2 O5 136.7(3) . 3_766
O9 Cd2 O5 135.1(2) 4_666 3_766
O8 Cd2 O5 99.8(3) 4_666 3_766
O6 Cd2 C30 111.9(3) 3_766 4_666
N1 Cd2 C30 112.2(3) . 4_666
O2 Cd2 C30 99.6(3) . 4_666
O9 Cd2 C30 28.0(3) 4_666 4_666
O8 Cd2 C30 27.2(2) 4_666 4_666
O5 Cd2 C30 120.8(3) 3_766 4_666
O6 Cd2 C28 27.5(3) 3_766 3_766
N1 Cd2 C28 109.6(3) . 3_766
O2 Cd2 C28 120.2(3) . 3_766
O9 Cd2 C28 120.2(3) 4_666 3_766
O8 Cd2 C28 109.4(3) 4_666 3_766
O5 Cd2 C28 26.3(2) 3_766 3_766
C30 Cd2 C28 119.8(3) 4_666 3_766
C8 S1 C6 99.7(4) . .
C12 S2 C14 101.8(4) . .
C20 S3 C18 105.5(4) . .
C2 S4 C24 103.6(4) . .
C1 O1 C25 124.8(8) . .
C26 O2 Cd2 140.5(7) . .
C26 O2 Cd1 88.3(6) . .
Cd2 O2 Cd1 102.2(3) . .
C26 O3 Cd1 95.8(7) . .
C7 O4 C27 109.1(7) . .
C28 O5 Cd2 82.6(6) . 3_766
C28 O6 Cd2 100.4(6) . 3_766
C13 O7 C29 120.7(7) . .
C30 O8 Cd2 90.0(6) . 4_565
C30 O9 Cd2 92.2(6) . 4_565
C30 O9 Cd1 128.6(6) . 4_565
Cd2 O9 Cd1 105.9(3) 4_565 4_565
C19 O10 C31 117.7(7) . .
C32 O11 Cd1 82.7(6) . 2_656
C32 O12 Cd1 102.3(6) . 2_656
O1 C1 C2 128.6(9) . .
O1 C1 C6 112.4(8) . .
C2 C1 C6 119.0(9) . .
C1 C2 C3 117.9(9) . .
C1 C2 S4 126.6(8) . .
C3 C2 S4 115.5(8) . .
C4 C3 C2 124.9(9) . .
C3 C4 C5 115.8(9) . .
C3 C4 C33 123.1(9) . .
C5 C4 C33 120.9(9) . .
C6 C5 C4 121.8(9) . .
C5 C6 C1 120.5(9) . .
C5 C6 S1 119.0(8) . .
C1 C6 S1 120.5(7) . .
C12 C7 C8 120.5(8) . .
C12 C7 O4 118.7(8) . .
C8 C7 O4 120.8(8) . .
C7 C8 C9 118.3(9) . .
C7 C8 S1 120.3(7) . .
C9 C8 S1 121.4(8) . .
C8 C9 C10 122.6(9) . .
C9 C10 C11 117.6(8) . .
C9 C10 C37 121.0(9) . .
C11 C10 C37 121.3(9) . .
C12 C11 C10 120.9(9) . .
C7 C12 C11 120.0(9) . .
C7 C12 S2 122.2(7) . .
C11 C12 S2 117.8(7) . .
O7 C13 C14 115.9(7) . .
O7 C13 C18 125.5(8) . .
C14 C13 C18 118.1(8) . .
C15 C14 C13 121.0(8) . .
C15 C14 S2 116.7(6) . .
C13 C14 S2 122.0(7) . .
C16 C15 C14 121.8(8) . .
C15 C16 C17 117.2(8) . .
C15 C16 C41 120.7(8) . .
C17 C16 C41 122.1(8) . .
C16 C17 C18 122.6(9) . .
C17 C18 C13 119.2(8) . .
C17 C18 S3 116.0(7) . .
C13 C18 S3 124.5(7) . .
O10 C19 C24 119.0(8) . .
O10 C19 C20 122.9(8) . .
C24 C19 C20 117.9(9) . .
C21 C20 C19 119.6(8) . .
C21 C20 S3 116.9(7) . .
C19 C20 S3 123.4(7) . .
C22 C21 C20 121.8(9) . .
C23 C22 C21 117.6(9) . .
C23 C22 C45 121.1(9) . .
C21 C22 C45 121.1(9) . .
C24 C23 C22 122.4(9) . .
C23 C24 C19 120.3(9) . .
C23 C24 S4 117.0(7) . .
C19 C24 S4 122.7(7) . .
O1 C25 C26 114.0(8) . .
O2 C26 O3 121.8(11) . .
O2 C26 C25 121.0(9) . .
O3 C26 C25 117.2(11) . .
O2 C26 Cd1 65.0(6) . .
O3 C26 Cd1 57.3(6) . .
C25 C26 Cd1 171.3(7) . .
O4 C27 C28 113.1(8) . .
O5 C28 O6 123.2(9) . .
O5 C28 C27 124.2(9) . .
O6 C28 C27 112.5(9) . .
O5 C28 Cd2 71.1(5) . 3_766
O6 C28 Cd2 52.0(5) . 3_766
C27 C28 Cd2 164.5(7) . 3_766
O7 C29 C30 116.9(8) . .
O8 C30 O9 122.3(9) . .
O8 C30 C29 122.6(9) . .
O9 C30 C29 115.1(9) . .
O8 C30 Cd2 62.8(5) . 4_565
O9 C30 Cd2 59.8(5) . 4_565
C29 C30 Cd2 173.5(7) . 4_565
O10 C31 C32 117.0(8) . .
O11 C32 O12 123.1(10) . .
O11 C32 C31 123.3(9) . .
O12 C32 C31 113.5(9) . .
O11 C32 Cd1 71.8(6) . 2_656
O12 C32 Cd1 51.3(5) . 2_656
C31 C32 Cd1 164.8(7) . 2_656
C35 C33 C36 111.0(10) . .
C35 C33 C4 110.9(8) . .
C36 C33 C4 106.8(9) . .
C35 C33 C34 106.3(10) . .
C36 C33 C34 109.6(10) . .
C4 C33 C34 112.2(9) . .
C40 C37 C39 112.8(12) . .
C40 C37 C10 112.5(11) . .
C39 C37 C10 112.9(9) . .
C40 C37 C38 107.1(12) . .
C39 C37 C38 102.9(11) . .
C10 C37 C38 108.0(10) . .
C44 C41 C43 110.8(10) . .
C44 C41 C42 109.6(11) . .
C43 C41 C42 106.2(10) . .
C44 C41 C16 108.6(9) . .
C43 C41 C16 110.9(8) . .
C42 C41 C16 110.7(8) . .
C46 C45 C47 105.8(12) . .
C46 C45 C48 106.2(11) . .
C47 C45 C48 108.0(11) . .
C46 C45 C22 111.1(10) . .
C47 C45 C22 110.7(9) . .
C48 C45 C22 114.6(10) . .
C49 N1 Cd2 111.2(6) . .
N1 C49 C50 115.2(10) . .
C51 C50 C49 114.2(11) . .
C50 C51 C51 112.4(13) . 3_756
C52 O13 Cd1 128.4(8) . .
C52 N2 C53 122.8(11) . .
C52 N2 C54 119.3(12) . .
C53 N2 C54 117.8(12) . .
O13 C52 N2 123.1(12) . .
C55 O14 Cd1 130.2(8) . .
C55 N3 C57 121.9(12) . .
C55 N3 C56 121.8(12) . .
C57 N3 C56 116.1(11) . .
O14 C55 N3 129.3(14) . .
C58 N4 C60 127.3(17) . .
C58 N4 C59 119.3(17) . .
C60 N4 C59 113.4(14) . .
O15 C58 N4 130(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O12 2.200(7) 2_646
Cd1 O14 2.280(8) .
Cd1 O3 2.324(9) .
Cd1 O13 2.331(8) .
Cd1 O9 2.357(7) 4_666
Cd1 O2 2.490(7) .
Cd1 O11 2.638(8) 2_646
Cd1 C26 2.747(11) .
Cd1 C32 2.754(10) 2_646
Cd2 O6 2.157(7) 3_766
Cd2 N1 2.218(9) .
Cd2 O2 2.311(7) .
Cd2 O9 2.325(7) 4_666
Cd2 O8 2.389(7) 4_666
Cd2 O5 2.567(7) 3_766
Cd2 C30 2.686(10) 4_666
Cd2 C28 2.691(10) 3_766
S1 C8 1.771(10) .
S1 C6 1.778(10) .
S2 C12 1.772(9) .
S2 C14 1.779(8) .
S3 C20 1.772(9) .
S3 C18 1.781(9) .
S4 C2 1.768(10) .
S4 C24 1.773(10) .
O1 C1 1.381(11) .
O1 C25 1.419(11) .
O2 C26 1.236(12) .
O3 C26 1.249(11) .
O4 C7 1.395(10) .
O4 C27 1.425(10) .
O5 C28 1.200(11) .
O5 Cd2 2.567(7) 3_766
O6 C28 1.264(11) .
O6 Cd2 2.157(7) 3_766
O7 C13 1.373(10) .
O7 C29 1.403(10) .
O8 C30 1.229(11) .
O8 Cd2 2.389(7) 4_565
O9 C30 1.260(11) .
O9 Cd2 2.325(7) 4_565
O9 Cd1 2.357(7) 4_565
O10 C19 1.357(10) .
O10 C31 1.429(10) .
O11 C32 1.197(11) .
O11 Cd1 2.638(7) 2_656
O12 C32 1.254(11) .
O12 Cd1 2.200(7) 2_656
C1 C2 1.390(13) .
C1 C6 1.399(13) .
C2 C3 1.400(13) .
C3 C4 1.369(13) .
C4 C5 1.392(13) .
C4 C33 1.527(13) .
C5 C6 1.390(12) .
C7 C12 1.382(12) .
C7 C8 1.386(13) .
C8 C9 1.386(12) .
C9 C10 1.387(13) .
C10 C11 1.389(12) .
C10 C37 1.529(13) .
C11 C12 1.387(12) .
C13 C14 1.396(11) .
C13 C18 1.403(12) .
C14 C15 1.386(12) .
C15 C16 1.382(12) .
C16 C17 1.383(12) .
C16 C41 1.551(13) .
C17 C18 1.401(12) .
C19 C24 1.404(12) .
C19 C20 1.426(12) .
C20 C21 1.394(12) .
C21 C22 1.394(12) .
C22 C23 1.387(13) .
C22 C45 1.519(13) .
C23 C24 1.383(13) .
C25 C26 1.495(15) .
C27 C28 1.498(13) .
C28 Cd2 2.691(9) 3_766
C29 C30 1.481(13) .
C30 Cd2 2.686(10) 4_565
C31 C32 1.494(13) .
C32 Cd1 2.754(10) 2_656
C33 C35 1.515(14) .
C33 C36 1.516(16) .
C33 C34 1.527(15) .
C37 C40 1.430(18) .
C37 C39 1.503(15) .
C37 C38 1.572(18) .
C41 C44 1.483(16) .
C41 C43 1.518(15) .
C41 C42 1.525(15) .
C45 C46 1.460(18) .
C45 C47 1.473(16) .
C45 C48 1.507(17) .
N1 C49 1.467(12) .
C49 C50 1.501(15) .
C50 C51 1.456(15) .
C51 C51 1.55(2) 3_756
O13 C52 1.212(13) .
N2 C52 1.335(14) .
N2 C53 1.420(15) .
N2 C54 1.445(16) .
O14 C55 1.263(14) .
N3 C55 1.268(15) .
N3 C57 1.454(15) .
N3 C56 1.457(14) .
O15 C58 1.20(2) .
N4 C58 1.30(2) .
N4 C60 1.374(19) .
N4 C59 1.432(18) .
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
O1W H1WA O3 0.85 2.22 2.789(15) 124.5 .
O1W H1WB O11 0.86 2.12 2.916(16) 152.6 2_646
