#------------------------------------------------------------------------------
#$Date: 2017-08-12 06:08:25 +0300 (Sat, 12 Aug 2017) $
#$Revision: 199728 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/39/7043964.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_7043964
loop_
_publ_author_name
'Tang, Xiaoyan'
'Yu, Hong'
'Gao, Bin-Bin'
'Lang, Jian-Ping'
_publ_section_title
;
 [Cd(H2O)6]@{Cd6Cl4(nico)12[Hg(Tab)2(-Cl)]2}: a heterometallic
 host-guest icosidodecahedron cage via hierarchical assembly
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02679J
_journal_year                    2017
_chemical_formula_moiety
'C108 H100 Cd6 Cl6 Hg2 N16 O24 S4, Cd H12 O6, 10(C3 H7 N O), 3(H2O)'
_chemical_formula_sum            'C138 H188 Cd7 Cl6 Hg2 N26 O43 S4'
_chemical_formula_weight         4428.14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-08-09 deposited with the CCDC.
2017-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                101.243(2)
_cell_angle_beta                 108.605(3)
_cell_angle_gamma                111.309(2)
_cell_formula_units_Z            1
_cell_length_a                   16.080(2)
_cell_length_b                   16.7412(13)
_cell_length_c                   20.135(3)
_cell_measurement_reflns_used    13977
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      3.0088
_cell_volume                     4479.3(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43855
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         3.007
_exptl_absorpt_coefficient_mu    2.734
_exptl_absorpt_correction_T_max  0.722
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Corp.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_description       block
_exptl_crystal_F_000             2204
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1043
_refine_ls_number_reflns         16267
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0700P)²+1.6600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1221
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12200
_reflns_number_total             16267
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt02679j2.cif
_cod_data_source_block           3
_cod_original_cell_volume        4479.4(9)
_cod_database_code               7043964
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.494
_shelx_estimated_absorpt_t_max   0.735
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Hg1 Hg 1.03226(2) 0.66931(2) 0.60774(2) 0.03703(8) Uani 1 1 d . . .
Cd1 Cd 1.16113(3) 0.86016(3) 0.81570(3) 0.03491(12) Uani 1 1 d . . .
Cd2 Cd 0.60611(3) 0.76027(3) 0.75925(2) 0.03083(11) Uani 1 1 d . . .
Cd3 Cd 0.98175(3) 0.72452(3) 1.13874(2) 0.03198(11) Uani 1 1 d . . .
Cd4 Cd 1.0000 1.0000 1.0000 0.03250(14) Uani 1 2 d S . P
Cl1 Cl 1.22653(11) 0.79020(11) 0.73013(8) 0.0377(3) Uani 1 1 d . . .
Cl2 Cl 0.43149(11) 0.65188(11) 0.65889(9) 0.0421(4) Uani 1 1 d . . .
Cl3 Cl 0.96302(11) 0.59666(10) 1.19002(8) 0.0337(3) Uani 1 1 d . . .
S1 S 1.05492(14) 0.55270(13) 0.64599(11) 0.0517(5) Uani 1 1 d . . .
S2 S 0.99410(13) 0.77261(12) 0.55692(9) 0.0466(4) Uani 1 1 d . . .
O1 O 1.0013(3) 0.7384(3) 0.7237(3) 0.0404(10) Uani 1 1 d . . .
O2 O 0.9927(3) 0.8422(3) 0.8020(3) 0.0406(10) Uani 1 1 d . . .
O3 O 1.0508(4) 0.7895(4) 1.0542(3) 0.0501(12) Uani 1 1 d . . .
O4 O 1.0532(3) 0.6648(3) 1.0662(3) 0.0445(11) Uani 1 1 d . . .
O5 O 0.7430(3) 0.7633(3) 0.8703(2) 0.0371(10) Uani 1 1 d . . .
O6 O 0.5978(3) 0.6385(4) 0.8088(3) 0.0532(13) Uani 1 1 d . . .
O1W O 0.9408(3) 0.8625(3) 0.9183(3) 0.0486(12) Uani 1 1 d . . .
H1X H 0.8783 0.8475 0.8797 0.058 Uiso 1 1 d R U .
H1Y H 0.9860 0.8622 0.8967 0.058 Uiso 1 1 d R U .
O2W O 0.8987(3) 0.9289(3) 1.0465(2) 0.0381(10) Uani 1 1 d . . .
H2X H 0.9369 0.9382 1.0975 0.046 Uiso 1 1 d R U .
H2Y H 0.8529 0.9535 1.0447 0.046 Uiso 1 1 d R U .
O3W O 1.1219(3) 0.9680(3) 1.0642(3) 0.0419(11) Uani 1 1 d . . .
H3X H 1.1682 1.0190 1.1098 0.050 Uiso 1 1 d R U .
H3Y H 1.1553 0.9575 1.0341 0.050 Uiso 1 1 d R U .
O4W O 0.5000 0.5000 1.0000 0.123(5) Uani 1 2 d S . P
H4X H 0.4597 0.4886 1.0199 0.147 Uiso 0.5 1 d R U P
H4Y H 0.4820 0.4525 0.9637 0.147 Uiso 0.5 1 d R U P
O5W O 0.5234(16) 0.7901(14) 0.5051(11) 0.136(7) Uani 0.5 1 d . . P
H5X H 0.5072 0.7428 0.5174 0.163 Uiso 0.5 1 d R U P
H5Y H 0.5852 0.8243 0.5294 0.163 Uiso 0.5 1 d R U P
O6W O 1.0000 1.0000 0.5000 0.075(2) Uani 1 2 d S . P
H6X H 0.9599 0.9455 0.4871 0.090 Uiso 0.5 1 d R U P
H6Y H 1.0242 1.0041 0.4693 0.090 Uiso 0.5 1 d R U P
O7 O 1.3293(3) 0.9622(3) 0.9075(2) 0.0408(11) Uani 1 1 d . . .
O8 O 1.2143(3) 0.9863(3) 0.9339(2) 0.0363(10) Uani 1 1 d . . .
O9 O 1.2662(3) 1.0843(3) 1.2082(3) 0.0452(11) Uani 1 1 d . . .
O10 O 1.4047(3) 1.1264(3) 1.3023(2) 0.0401(10) Uani 1 1 d . . .
O11 O 0.9529(3) 0.8654(3) 1.1580(3) 0.0425(11) Uani 1 1 d . . .
O12 O 0.8997(3) 0.7671(3) 1.2115(2) 0.0406(10) Uani 1 1 d . . .
O13 O 0.4410(4) 0.0767(4) 0.6912(3) 0.0596(14) Uani 1 1 d . . .
O14 O 0.3710(4) 0.2940(4) 0.7189(3) 0.0622(15) Uani 1 1 d . . .
O15 O 0.8581(4) 0.4701(4) 0.8405(3) 0.0649(15) Uani 1 1 d . . .
O16 O 0.8324(4) 0.9462(4) 0.4664(3) 0.0663(16) Uani 1 1 d . . .
O17 O 0.4107(4) 0.6332(3) -0.0430(3) 0.0495(12) Uani 1 1 d . . .
N1 N 0.7094(4) 0.1800(4) 0.4546(3) 0.0436(13) Uani 1 1 d . . .
N2 N 0.7153(4) 0.5279(4) 0.2364(3) 0.0360(12) Uani 1 1 d . . .
N3 N 0.6890(4) 0.7123(4) 0.6965(3) 0.0398(13) Uani 1 1 d . . .
N4 N 1.1530(4) 0.7687(4) 0.8874(3) 0.0390(12) Uani 1 1 d . . .
N5 N 0.8347(4) 0.6482(3) 1.0287(3) 0.0316(11) Uani 1 1 d . . .
N6 N 1.4319(4) 1.1737(4) 1.1483(3) 0.0450(14) Uani 1 1 d . . .
N7 N 1.1416(4) 0.8279(3) 1.2258(3) 0.0343(11) Uani 1 1 d . . .
N8 N 0.8448(4) 1.0311(4) 1.2391(3) 0.0447(14) Uani 1 1 d . . .
N9 N 0.5532(5) 0.1059(4) 0.8123(4) 0.0554(16) Uani 1 1 d . . .
N10 N 0.4123(5) 0.3539(5) 0.6323(4) 0.0575(17) Uani 1 1 d . . .
N11 N 0.7402(5) 0.3980(4) 0.7133(4) 0.0543(16) Uani 1 1 d . . .
N12 N 0.8587(5) 0.9643(5) 0.5909(4) 0.0565(16) Uani 1 1 d . . .
N13 N 0.5688(5) 0.7290(4) 0.0477(4) 0.0611(18) Uani 1 1 d . . .
C1 C 0.9484(5) 0.4455(5) 0.5863(4) 0.0484(18) Uani 1 1 d . . .
C2 C 0.9397(5) 0.3725(4) 0.6108(4) 0.0430(17) Uani 1 1 d . . .
H2 H 0.9884 0.3810 0.6571 0.052 Uiso 1 1 calc R U .
C3 C 0.8609(5) 0.2879(4) 0.5685(3) 0.0366(14) Uani 1 1 d . . .
H3 H 0.8543 0.2381 0.5859 0.044 Uiso 1 1 calc R U .
C4 C 0.7910(5) 0.2747(4) 0.5006(4) 0.0387(15) Uani 1 1 d . . .
C5 C 0.7971(5) 0.3448(5) 0.4736(4) 0.051(2) Uani 1 1 d . . .
H5 H 0.7469 0.3345 0.4275 0.062 Uiso 1 1 calc R U .
C6 C 0.8798(5) 0.4338(5) 0.5155(4) 0.0497(18) Uani 1 1 d . . .
H6 H 0.8884 0.4827 0.4968 0.060 Uiso 1 1 calc R U .
C7 C 0.6565(5) 0.1438(5) 0.5029(5) 0.0527(19) Uani 1 1 d . . .
H7A H 0.5966 0.0861 0.4712 0.079 Uiso 1 1 calc R U .
H7B H 0.6388 0.1891 0.5251 0.079 Uiso 1 1 calc R U .
H7C H 0.7009 0.1336 0.5428 0.079 Uiso 1 1 calc R U .
C8 C 0.7481(5) 0.1182(5) 0.4278(4) 0.0422(15) Uani 1 1 d . . .
H8A H 0.7892 0.1091 0.4705 0.063 Uiso 1 1 calc R U .
H8B H 0.7878 0.1457 0.4026 0.063 Uiso 1 1 calc R U .
H8C H 0.6928 0.0589 0.3925 0.063 Uiso 1 1 calc R U .
C9 C 0.6289(6) 0.1783(6) 0.3850(4) 0.059(2) Uani 1 1 d . . .
H9A H 0.6553 0.1900 0.3483 0.089 Uiso 1 1 calc R U .
H9B H 0.6100 0.2257 0.4007 0.089 Uiso 1 1 calc R U .
H9C H 0.5708 0.1181 0.3623 0.089 Uiso 1 1 calc R U .
C10 C 0.9068(5) 0.7011(4) 0.4629(4) 0.0388(15) Uani 1 1 d . . .
C11 C 0.8315(5) 0.6163(4) 0.4462(4) 0.0407(15) Uani 1 1 d . . .
H11 H 0.8230 0.5954 0.4854 0.049 Uiso 1 1 calc R U .
C12 C 0.7665(5) 0.5603(5) 0.3702(4) 0.0443(16) Uani 1 1 d . . .
H12 H 0.7131 0.5029 0.3588 0.053 Uiso 1 1 calc R U .
C13 C 0.7802(5) 0.5886(4) 0.3124(3) 0.0329(13) Uani 1 1 d . . .
C14 C 0.8553(5) 0.6751(4) 0.3292(4) 0.0425(16) Uani 1 1 d . . .
H14 H 0.8627 0.6963 0.2899 0.051 Uiso 1 1 calc R U .
C15 C 0.9200(5) 0.7309(4) 0.4041(4) 0.0402(15) Uani 1 1 d . . .
H15 H 0.9726 0.7888 0.4154 0.048 Uiso 1 1 calc R U .
C16 C 0.6076(5) 0.4895(5) 0.2238(4) 0.0488(17) Uani 1 1 d . . .
H16D H 0.6042 0.4991 0.2722 0.073 Uiso 1 1 calc R U .
H16E H 0.5731 0.4237 0.1946 0.073 Uiso 1 1 calc R U .
H16F H 0.5763 0.5208 0.1964 0.073 Uiso 1 1 calc R U .
C17 C 0.7406(6) 0.4469(5) 0.2197(4) 0.0490(18) Uani 1 1 d . . .
H17A H 0.7436 0.4211 0.2596 0.073 Uiso 1 1 calc R U .
H17B H 0.8047 0.4692 0.2174 0.073 Uiso 1 1 calc R U .
H17C H 0.6895 0.3995 0.1717 0.073 Uiso 1 1 calc R U .
C18 C 0.7215(5) 0.5738(5) 0.1802(4) 0.0465(17) Uani 1 1 d . . .
H18A H 0.7849 0.5886 0.1777 0.070 Uiso 1 1 calc R U .
H18B H 0.7158 0.6302 0.1952 0.070 Uiso 1 1 calc R U .
H18C H 0.6676 0.5326 0.1310 0.070 Uiso 1 1 calc R U .
C19 C 0.9560(5) 0.7710(4) 0.7470(4) 0.0364(14) Uani 1 1 d . . .
C20 C 0.8443(5) 0.7206(5) 0.7071(4) 0.0461(17) Uani 1 1 d . . .
C21 C 0.7981(5) 0.6363(4) 0.6460(4) 0.0416(16) Uani 1 1 d . . .
H21 H 0.8352 0.6110 0.6292 0.050 Uiso 1 1 calc R U .
C22 C 0.6929(6) 0.5922(5) 0.6118(4) 0.054(2) Uani 1 1 d . . .
H22 H 0.6579 0.5361 0.5706 0.065 Uiso 1 1 calc R U .
C23 C 0.6405(5) 0.6314(4) 0.6388(4) 0.0418(16) Uani 1 1 d . . .
H23 H 0.5703 0.6008 0.6162 0.050 Uiso 1 1 calc R U .
C24 C 0.7862(5) 0.7541(4) 0.7237(4) 0.0381(15) Uani 1 1 d . . .
H24 H 0.8188 0.8146 0.7591 0.046 Uiso 1 1 calc R U .
C25 C 1.0709(5) 0.7291(5) 1.0384(4) 0.0464(17) Uani 1 1 d . . .
C26 C 1.1124(5) 0.7196(5) 0.9805(4) 0.0416(16) Uani 1 1 d . . .
C27 C 1.1389(5) 0.6506(4) 0.9648(4) 0.0422(16) Uani 1 1 d . . .
H27 H 1.1298 0.6081 0.9902 0.051 Uiso 1 1 calc R U .
C28 C 1.1770(5) 0.6416(4) 0.9148(4) 0.0392(15) Uani 1 1 d . . .
H28 H 1.1989 0.5966 0.9064 0.047 Uiso 1 1 calc R U .
C29 C 1.1823(5) 0.7033(4) 0.8755(4) 0.0466(17) Uani 1 1 d . . .
H29 H 1.2077 0.6985 0.8391 0.056 Uiso 1 1 calc R U .
C30 C 1.1215(5) 0.7772(4) 0.9410(4) 0.0402(15) Uani 1 1 d . . .
H30 H 1.1048 0.8255 0.9520 0.048 Uiso 1 1 calc R U .
C31 C 0.6838(5) 0.6830(5) 0.8603(4) 0.0445(16) Uani 1 1 d . . .
C32 C 0.7189(5) 0.6383(5) 0.9132(4) 0.0418(16) Uani 1 1 d . . .
C33 C 0.6564(5) 0.5445(5) 0.8991(4) 0.0403(15) Uani 1 1 d . . .
H33 H 0.5956 0.5102 0.8555 0.048 Uiso 1 1 calc R U .
C34 C 0.6874(5) 0.5041(5) 0.9516(4) 0.054(2) Uani 1 1 d . . .
H34 H 0.6478 0.4421 0.9442 0.065 Uiso 1 1 calc R U .
C35 C 0.7794(6) 0.5589(5) 1.0158(4) 0.055(2) Uani 1 1 d . . .
H35 H 0.8024 0.5320 1.0504 0.066 Uiso 1 1 calc R U .
C36 C 0.8056(4) 0.6872(4) 0.9781(4) 0.0378(15) Uani 1 1 d . . .
H36 H 0.8462 0.7497 0.9877 0.045 Uiso 1 1 calc R U .
C37 C 1.3045(5) 1.0019(4) 0.9512(3) 0.0352(14) Uani 1 1 d . . .
C38 C 1.3817(5) 1.0728(4) 1.0244(4) 0.0398(15) Uani 1 1 d . . .
C39 C 1.4829(4) 1.1004(4) 1.0401(4) 0.0382(15) Uani 1 1 d . . .
H39 H 1.5006 1.0777 1.0025 0.046 Uiso 1 1 calc R U .
C40 C 1.5565(5) 1.1612(5) 1.1117(4) 0.0443(16) Uani 1 1 d . . .
H40 H 1.6242 1.1773 1.1247 0.053 Uiso 1 1 calc R U .
C41 C 1.5263(5) 1.1971(5) 1.1631(4) 0.0409(16) Uani 1 1 d . . .
H41 H 1.5754 1.2404 1.2110 0.049 Uiso 1 1 calc R U .
C42 C 1.3588(5) 1.1137(5) 1.0781(4) 0.0389(15) Uani 1 1 d . . .
H42 H 1.2921 1.1005 1.0665 0.047 Uiso 1 1 calc R U .
C43 C 1.3194(5) 1.0681(5) 1.2564(4) 0.0463(18) Uani 1 1 d . . .
C44 C 1.2771(5) 0.9769(4) 1.2624(4) 0.0411(16) Uani 1 1 d . . .
C45 C 1.3402(5) 0.9525(5) 1.3092(4) 0.0451(16) Uani 1 1 d . . .
H45 H 1.4079 0.9952 1.3378 0.054 Uiso 1 1 calc R U .
C46 C 1.3048(5) 0.8662(4) 1.3143(4) 0.0403(15) Uani 1 1 d . . .
H46 H 1.3479 0.8495 1.3465 0.048 Uiso 1 1 calc R U .
C47 C 1.2052(5) 0.8040(5) 1.2714(4) 0.0478(17) Uani 1 1 d . . .
H47 H 1.1811 0.7442 1.2737 0.057 Uiso 1 1 calc R U .
C48 C 1.1770(5) 0.9140(5) 1.2201(4) 0.0393(15) Uani 1 1 d . . .
H48 H 1.1337 0.9302 1.1876 0.047 Uiso 1 1 calc R U .
C49 C 0.9100(5) 0.8396(4) 1.1975(4) 0.0412(16) Uani 1 1 d . . .
C50 C 0.8746(5) 0.9018(5) 1.2323(4) 0.0417(15) Uani 1 1 d . . .
C51 C 0.8227(5) 0.8724(5) 1.2737(4) 0.0474(17) Uani 1 1 d . . .
H51 H 0.8151 0.8184 1.2849 0.057 Uiso 1 1 calc R U .
C52 C 0.7819(6) 0.9283(6) 1.2981(4) 0.060(2) Uani 1 1 d . . .
H52 H 0.7471 0.9129 1.3276 0.072 Uiso 1 1 calc R U .
C53 C 0.7934(5) 1.0063(4) 1.2783(4) 0.0413(15) Uani 1 1 d . . .
H53 H 0.7639 1.0421 1.2933 0.050 Uiso 1 1 calc R U .
C54 C 0.8816(5) 0.9787(4) 1.2184(4) 0.0451(17) Uani 1 1 d . . .
H54 H 0.9177 0.9968 1.1902 0.054 Uiso 1 1 calc R U .
C55 C 0.5234(6) 0.1302(6) 0.7472(4) 0.0544(19) Uani 1 1 d . . .
H55 H 0.5654 0.1864 0.7459 0.065 Uiso 1 1 calc R U .
C56 C 0.4960(6) 0.0148(5) 0.8113(5) 0.0510(18) Uani 1 1 d . . .
H56A H 0.4256 -0.0017 0.7888 0.077 Uiso 1 1 calc R U .
H56B H 0.5157 0.0149 0.8627 0.077 Uiso 1 1 calc R U .
H56C H 0.5083 -0.0298 0.7819 0.077 Uiso 1 1 calc R U .
C57 C 0.6429(6) 0.1777(5) 0.8819(4) 0.0498(17) Uani 1 1 d . . .
H57A H 0.6523 0.1529 0.9225 0.075 Uiso 1 1 calc R U .
H57B H 0.6333 0.2318 0.8969 0.075 Uiso 1 1 calc R U .
H57C H 0.7013 0.1950 0.8716 0.075 Uiso 1 1 calc R U .
C58 C 0.3473(5) 0.2956(5) 0.6541(4) 0.0425(16) Uani 1 1 d . . .
H58 H 0.2818 0.2550 0.6176 0.051 Uiso 1 1 calc R U .
C59 C 0.5125(6) 0.4332(6) 0.6845(5) 0.058(2) Uani 1 1 d . . .
H59A H 0.5123 0.4583 0.7326 0.087 Uiso 1 1 calc R U .
H59B H 0.5273 0.4809 0.6624 0.087 Uiso 1 1 calc R U .
H59C H 0.5628 0.4117 0.6923 0.087 Uiso 1 1 calc R U .
C60 C 0.3962(5) 0.3527(6) 0.5560(4) 0.057(2) Uani 1 1 d . . .
H60A H 0.3403 0.2944 0.5197 0.086 Uiso 1 1 calc R U .
H60B H 0.4557 0.3597 0.5489 0.086 Uiso 1 1 calc R U .
H60C H 0.3820 0.4033 0.5485 0.086 Uiso 1 1 calc R U .
C61 C 0.7741(6) 0.4041(5) 0.7912(4) 0.0496(18) Uani 1 1 d . . .
H61 H 0.7346 0.3596 0.8056 0.059 Uiso 1 1 calc R U .
C62 C 0.7530(5) 0.4849(5) 0.6964(5) 0.053(2) Uani 1 1 d . . .
H62D H 0.6998 0.4701 0.6480 0.079 Uiso 1 1 calc R U .
H62E H 0.8168 0.5133 0.6944 0.079 Uiso 1 1 calc R U .
H62F H 0.7505 0.5276 0.7358 0.079 Uiso 1 1 calc R U .
C63 C 0.6825(7) 0.3305(6) 0.6501(5) 0.071(3) Uani 1 1 d . . .
H63A H 0.7214 0.3056 0.6327 0.106 Uiso 1 1 calc R U .
H63B H 0.6503 0.3524 0.6129 0.106 Uiso 1 1 calc R U .
H63C H 0.6322 0.2825 0.6569 0.106 Uiso 1 1 calc R U .
C64 C 0.8052(5) 0.9131(5) 0.5118(4) 0.0410(15) Uani 1 1 d . . .
H64 H 0.7497 0.8547 0.4936 0.049 Uiso 1 1 calc R U .
C65 C 0.8989(6) 0.9177(6) 0.6382(5) 0.061(2) Uani 1 1 d . . .
H65A H 0.8546 0.8916 0.6606 0.092 Uiso 1 1 calc R U .
H65B H 0.9643 0.9621 0.6779 0.092 Uiso 1 1 calc R U .
H65C H 0.9046 0.8687 0.6073 0.092 Uiso 1 1 calc R U .
C66 C 0.8656(6) 1.0554(6) 0.6162(5) 0.062(2) Uani 1 1 d . . .
H66A H 0.8693 1.0833 0.5780 0.093 Uiso 1 1 calc R U .
H66B H 0.9250 1.0937 0.6632 0.093 Uiso 1 1 calc R U .
H66C H 0.8071 1.0502 0.6242 0.093 Uiso 1 1 calc R U .
C67 C 0.4980(6) 0.6664(5) -0.0254(5) 0.057(2) Uani 1 1 d . . .
H67 H 0.5207 0.6502 -0.0617 0.069 Uiso 1 1 calc R U .
C68 C 0.6756(6) 0.7602(6) 0.0694(4) 0.058(2) Uani 1 1 d . . .
H68A H 0.6951 0.7175 0.0893 0.086 Uiso 1 1 calc R U .
H68B H 0.7133 0.8215 0.1079 0.086 Uiso 1 1 calc R U .
H68C H 0.6891 0.7620 0.0254 0.086 Uiso 1 1 calc R U .
C69 C 0.5384(6) 0.7702(6) 0.1024(4) 0.061(2) Uani 1 1 d . . .
H69A H 0.5950 0.8270 0.1404 0.091 Uiso 1 1 calc R U .
H69B H 0.5149 0.7270 0.1266 0.091 Uiso 1 1 calc R U .
H69C H 0.4853 0.7838 0.0762 0.091 Uiso 1 1 calc R U .
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'
Cl Cl 0.1484 0.1585 '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'
Hg Hg -2.3894 9.2266 '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
S1 Hg1 S2 173.37(6) . .
S1 Hg1 Cl1 84.83(6) . .
S2 Hg1 Cl1 101.64(5) . .
N4 Cd1 N8 166.2(2) . 2_777
N4 Cd1 O7 88.08(19) . .
N8 Cd1 O7 91.99(19) 2_777 .
N4 Cd1 O1 86.07(18) . .
N8 Cd1 O1 95.45(18) 2_777 .
O7 Cd1 O1 170.59(15) . .
N4 Cd1 O8 85.17(17) . .
N8 Cd1 O8 83.79(18) 2_777 .
O7 Cd1 O8 53.63(14) . .
O1 Cd1 O8 132.95(14) . .
N4 Cd1 O2 88.70(18) . .
N8 Cd1 O2 81.50(18) 2_777 .
O7 Cd1 O2 135.00(14) . .
O1 Cd1 O2 52.28(15) . .
O8 Cd1 O2 81.37(14) . .
N4 Cd1 Cl1 100.07(14) . .
N8 Cd1 Cl1 93.73(16) 2_777 .
O7 Cd1 Cl1 89.84(11) . .
O1 Cd1 Cl1 83.94(12) . .
O8 Cd1 Cl1 143.11(10) . .
O2 Cd1 Cl1 134.82(11) . .
N6 Cd2 N3 163.23(18) 2_777 .
N6 Cd2 O6 89.1(2) 2_777 .
N3 Cd2 O6 86.8(2) . .
N6 Cd2 O9 85.8(2) 2_777 2_777
N3 Cd2 O9 85.46(18) . 2_777
O6 Cd2 O9 134.39(16) . 2_777
N6 Cd2 O10 91.67(19) 2_777 2_777
N3 Cd2 O10 94.23(18) . 2_777
O6 Cd2 O10 173.56(15) . 2_777
O9 Cd2 O10 52.05(16) 2_777 2_777
N6 Cd2 Cl2 99.25(14) 2_777 .
N3 Cd2 Cl2 96.83(13) . .
O6 Cd2 Cl2 87.70(12) . .
O9 Cd2 Cl2 137.84(12) 2_777 .
O10 Cd2 Cl2 85.86(11) 2_777 .
N6 Cd2 O5 84.00(17) 2_777 .
N3 Cd2 O5 80.56(16) . .
O6 Cd2 O5 52.93(14) . .
O9 Cd2 O5 81.46(15) 2_777 .
O10 Cd2 O5 133.51(14) 2_777 .
Cl2 Cd2 O5 140.57(11) . .
N7 Cd3 N5 161.95(17) . .
N7 Cd3 O4 87.31(18) . .
N5 Cd3 O4 86.08(17) . .
N7 Cd3 O12 96.38(17) . .
N5 Cd3 O12 91.92(16) . .
O4 Cd3 O12 173.45(16) . .
N7 Cd3 Cl3 97.63(13) . .
N5 Cd3 Cl3 98.99(12) . .
O4 Cd3 Cl3 88.68(12) . .
O12 Cd3 Cl3 85.48(11) . .
N7 Cd3 O3 80.03(17) . .
N5 Cd3 O3 82.68(16) . .
O4 Cd3 O3 51.90(17) . .
O12 Cd3 O3 134.03(17) . .
Cl3 Cd3 O3 140.49(13) . .
N7 Cd3 O11 83.55(17) . .
N5 Cd3 O11 88.88(17) . .
O4 Cd3 O11 133.54(16) . .
O12 Cd3 O11 52.54(15) . .
Cl3 Cd3 O11 137.65(11) . .
O3 Cd3 O11 81.64(16) . .
O1W Cd4 O1W 180.0(3) . 2_777
O1W Cd4 O2W 95.22(17) . 2_777
O1W Cd4 O2W 84.78(17) 2_777 2_777
O1W Cd4 O2W 84.78(17) . .
O1W Cd4 O2W 95.22(17) 2_777 .
O2W Cd4 O2W 180.0(2) 2_777 .
O1W Cd4 O3W 96.00(17) . 2_777
O1W Cd4 O3W 84.01(17) 2_777 2_777
O2W Cd4 O3W 93.74(17) 2_777 2_777
O2W Cd4 O3W 86.26(18) . 2_777
O1W Cd4 O3W 84.01(17) . .
O1W Cd4 O3W 95.99(17) 2_777 .
O2W Cd4 O3W 86.26(18) 2_777 .
O2W Cd4 O3W 93.74(17) . .
O3W Cd4 O3W 180.0(3) 2_777 .
Cd1 Cl1 Hg1 94.88(5) . .
C1 S1 Hg1 108.8(3) . .
C10 S2 Hg1 102.6(2) . .
C19 O1 Cd1 93.9(4) . .
C19 O2 Cd1 88.0(4) . .
C25 O3 Cd3 91.9(5) . .
C25 O4 Cd3 94.8(4) . .
C31 O5 Cd2 88.0(4) . .
C31 O6 Cd2 94.9(4) . .
Cd4 O1W H1X 109.2 . .
Cd4 O1W H1Y 109.2 . .
H1X O1W H1Y 109.5 . .
Cd4 O2W H2X 108.9 . .
Cd4 O2W H2Y 109.7 . .
H2X O2W H2Y 109.5 . .
Cd4 O3W H3X 109.4 . .
Cd4 O3W H3Y 109.5 . .
H3X O3W H3Y 109.5 . .
H4X O4W H4Y 109.5 . .
H5X O5W H5Y 109.5 . .
H6X O6W H6Y 107.7 . .
C37 O7 Cd1 94.2(4) . .
C37 O8 Cd1 89.4(3) . .
C43 O9 Cd2 93.7(4) . 2_777
C43 O10 Cd2 91.3(4) . 2_777
C49 O11 Cd3 90.0(4) . .
C49 O12 Cd3 95.0(4) . .
C8 N1 C4 110.9(5) . .
C8 N1 C7 110.7(5) . .
C4 N1 C7 108.7(5) . .
C8 N1 C9 108.3(6) . .
C4 N1 C9 112.0(5) . .
C7 N1 C9 106.2(6) . .
C13 N2 C18 113.4(5) . .
C13 N2 C16 111.2(5) . .
C18 N2 C16 105.1(5) . .
C13 N2 C17 108.6(5) . .
C18 N2 C17 109.5(5) . .
C16 N2 C17 108.8(5) . .
C24 N3 C23 117.3(6) . .
C24 N3 Cd2 121.2(4) . .
C23 N3 Cd2 120.4(4) . .
C30 N4 C29 117.9(6) . .
C30 N4 Cd1 123.4(4) . .
C29 N4 Cd1 118.7(4) . .
C35 N5 C36 120.3(5) . .
C35 N5 Cd3 115.3(4) . .
C36 N5 Cd3 124.3(4) . .
C41 N6 C42 119.7(5) . .
C41 N6 Cd2 118.9(4) . 2_777
C42 N6 Cd2 121.4(4) . 2_777
C47 N7 C48 119.8(6) . .
C47 N7 Cd3 123.9(4) . .
C48 N7 Cd3 115.3(4) . .
C54 N8 C53 116.9(6) . .
C54 N8 Cd1 119.1(5) . 2_777
C53 N8 Cd1 122.3(5) . 2_777
C55 N9 C56 120.4(6) . .
C55 N9 C57 118.4(6) . .
C56 N9 C57 121.2(7) . .
C58 N10 C60 127.5(7) . .
C58 N10 C59 125.6(7) . .
C60 N10 C59 106.8(6) . .
C63 N11 C61 133.6(8) . .
C63 N11 C62 106.5(7) . .
C61 N11 C62 118.5(6) . .
C64 N12 C66 116.7(6) . .
C64 N12 C65 116.2(6) . .
C66 N12 C65 127.1(7) . .
C67 N13 C68 120.5(7) . .
C67 N13 C69 121.2(7) . .
C68 N13 C69 118.2(6) . .
C2 C1 C6 121.3(7) . .
C2 C1 S1 116.1(5) . .
C6 C1 S1 122.4(6) . .
C3 C2 C1 120.0(6) . .
C3 C2 H2 120.0 . .
C1 C2 H2 120.0 . .
C2 C3 C4 120.2(6) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C5 C4 C3 121.8(6) . .
C5 C4 N1 120.0(6) . .
C3 C4 N1 118.1(6) . .
C4 C5 C6 119.6(6) . .
C4 C5 H5 120.2 . .
C6 C5 H5 120.2 . .
C1 C6 C5 116.9(7) . .
C1 C6 H6 121.6 . .
C5 C6 H6 121.6 . .
N1 C7 H7A 109.5 . .
N1 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
N1 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N1 C8 H8A 109.5 . .
N1 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
N1 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N1 C9 H9A 109.5 . .
N1 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
N1 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C11 C10 C15 119.7(6) . .
C11 C10 S2 121.9(5) . .
C15 C10 S2 118.3(5) . .
C10 C11 C12 119.7(6) . .
C10 C11 H11 120.2 . .
C12 C11 H11 120.2 . .
C13 C12 C11 120.8(6) . .
C13 C12 H12 119.6 . .
C11 C12 H12 119.6 . .
C12 C13 C14 119.6(6) . .
C12 C13 N2 118.8(5) . .
C14 C13 N2 121.5(6) . .
C13 C14 C15 120.0(7) . .
C13 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
C14 C15 C10 120.2(6) . .
C14 C15 H15 119.9 . .
C10 C15 H15 119.9 . .
N2 C16 H16D 109.5 . .
N2 C16 H16E 109.5 . .
H16D C16 H16E 109.5 . .
N2 C16 H16F 109.5 . .
H16D C16 H16F 109.5 . .
H16E C16 H16F 109.5 . .
N2 C17 H17A 109.5 . .
N2 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
N2 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N2 C18 H18A 109.5 . .
N2 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
N2 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O1 C19 O2 125.8(6) . .
O1 C19 C20 117.7(6) . .
O2 C19 C20 116.5(6) . .
C24 C20 C21 117.9(6) . .
C24 C20 C19 123.0(6) . .
C21 C20 C19 118.9(6) . .
C22 C21 C20 115.8(7) . .
C22 C21 H21 122.1 . .
C20 C21 H21 122.1 . .
C23 C22 C21 120.5(6) . .
C23 C22 H22 119.8 . .
C21 C22 H22 119.8 . .
N3 C23 C22 120.7(6) . .
N3 C23 H23 119.7 . .
C22 C23 H23 119.7 . .
N3 C24 C20 127.3(6) . .
N3 C24 H24 116.4 . .
C20 C24 H24 116.4 . .
O3 C25 O4 121.4(7) . .
O3 C25 C26 121.9(7) . .
O4 C25 C26 116.5(7) . .
C30 C26 C27 118.0(6) . .
C30 C26 C25 120.8(7) . .
C27 C26 C25 121.1(6) . .
C28 C27 C26 122.2(7) . .
C28 C27 H27 118.9 . .
C26 C27 H27 118.9 . .
C27 C28 C29 115.9(6) . .
C27 C28 H28 122.0 . .
C29 C28 H28 122.0 . .
N4 C29 C28 123.0(7) . .
N4 C29 H29 118.5 . .
C28 C29 H29 118.5 . .
N4 C30 C26 122.8(6) . .
N4 C30 H30 118.6 . .
C26 C30 H30 118.6 . .
O6 C31 O5 124.1(7) . .
O6 C31 C32 118.2(6) . .
O5 C31 C32 117.7(6) . .
C36 C32 C33 119.5(6) . .
C36 C32 C31 121.7(6) . .
C33 C32 C31 118.6(6) . .
C34 C33 C32 118.4(6) . .
C34 C33 H33 120.8 . .
C32 C33 H33 120.8 . .
C33 C34 C35 118.3(7) . .
C33 C34 H34 120.9 . .
C35 C34 H34 120.9 . .
N5 C35 C34 121.6(7) . .
N5 C35 H35 119.2 . .
C34 C35 H35 119.2 . .
N5 C36 C32 121.8(6) . .
N5 C36 H36 119.1 . .
C32 C36 H36 119.1 . .
O7 C37 O8 122.4(5) . .
O7 C37 C38 119.3(6) . .
O8 C37 C38 118.3(6) . .
C42 C38 C39 118.7(6) . .
C42 C38 C37 122.3(6) . .
C39 C38 C37 119.1(6) . .
C40 C39 C38 119.6(6) . .
C40 C39 H39 120.2 . .
C38 C39 H39 120.2 . .
C41 C40 C39 117.5(6) . .
C41 C40 H40 121.2 . .
C39 C40 H40 121.2 . .
N6 C41 C40 123.2(6) . .
N6 C41 H41 118.4 . .
C40 C41 H41 118.4 . .
N6 C42 C38 121.0(6) . .
N6 C42 H42 119.5 . .
C38 C42 H42 119.5 . .
O9 C43 O10 122.8(6) . .
O9 C43 C44 117.5(6) . .
O10 C43 C44 119.6(6) . .
C45 C44 C48 119.9(7) . .
C45 C44 C43 118.1(6) . .
C48 C44 C43 121.9(7) . .
C46 C45 C44 120.3(6) . .
C46 C45 H45 119.8 . .
C44 C45 H45 119.8 . .
C45 C46 C47 119.2(6) . .
C45 C46 H46 120.4 . .
C47 C46 H46 120.4 . .
N7 C47 C46 121.1(6) . .
N7 C47 H47 119.5 . .
C46 C47 H47 119.5 . .
N7 C48 C44 119.7(6) . .
N7 C48 H48 120.2 . .
C44 C48 H48 120.2 . .
O11 C49 O12 122.5(6) . .
O11 C49 C50 117.3(6) . .
O12 C49 C50 120.1(7) . .
C54 C50 C51 118.4(7) . .
C54 C50 C49 123.0(7) . .
C51 C50 C49 118.2(7) . .
C50 C51 C52 115.9(7) . .
C50 C51 H51 122.1 . .
C52 C51 H51 122.1 . .
C53 C52 C51 119.7(7) . .
C53 C52 H52 120.1 . .
C51 C52 H52 120.1 . .
N8 C53 C52 121.4(7) . .
N8 C53 H53 119.3 . .
C52 C53 H53 119.3 . .
N8 C54 C50 127.6(7) . .
N8 C54 H54 116.2 . .
C50 C54 H54 116.2 . .
O13 C55 N9 120.3(7) . .
O13 C55 H55 119.8 . .
N9 C55 H55 119.8 . .
N9 C56 H56A 109.5 . .
N9 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
N9 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
N9 C57 H57A 109.5 . .
N9 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
N9 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
O14 C58 N10 123.4(7) . .
O14 C58 H58 118.3 . .
N10 C58 H58 118.3 . .
N10 C59 H59A 109.5 . .
N10 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
N10 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
N10 C60 H60A 109.5 . .
N10 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
N10 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
O15 C61 N11 119.8(7) . .
O15 C61 H61 120.1 . .
N11 C61 H61 120.1 . .
N11 C62 H62D 109.5 . .
N11 C62 H62E 109.5 . .
H62D C62 H62E 109.5 . .
N11 C62 H62F 109.5 . .
H62D C62 H62F 109.5 . .
H62E C62 H62F 109.5 . .
N11 C63 H63A 109.5 . .
N11 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
N11 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
O16 C64 N12 119.7(6) . .
O16 C64 H64 120.2 . .
N12 C64 H64 120.2 . .
N12 C65 H65A 109.5 . .
N12 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
N12 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
N12 C66 H66A 109.5 . .
N12 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
N12 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
O17 C67 N13 122.5(8) . .
O17 C67 H67 118.8 . .
N13 C67 H67 118.8 . .
N13 C68 H68A 109.5 . .
N13 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
N13 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
N13 C69 H69A 109.5 . .
N13 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
N13 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 S1 2.337(2) .
Hg1 S2 2.3399(19) .
Hg1 Cl1 2.9113(15) .
Cd1 N4 2.298(5) .
Cd1 N8 2.319(6) 2_777
Cd1 O7 2.422(4) .
Cd1 O1 2.424(4) .
Cd1 O8 2.507(4) .
Cd1 O2 2.530(5) .
Cd1 Cl1 2.5905(15) .
Cd2 N6 2.339(5) 2_777
Cd2 N3 2.340(6) .
Cd2 O6 2.419(5) .
Cd2 O9 2.451(5) 2_777
Cd2 O10 2.488(4) 2_777
Cd2 Cl2 2.5509(16) .
Cd2 O5 2.566(4) .
Cd3 N7 2.320(5) .
Cd3 N5 2.343(5) .
Cd3 O4 2.406(4) .
Cd3 O12 2.431(4) .
Cd3 Cl3 2.5160(15) .
Cd3 O3 2.523(5) .
Cd3 O11 2.545(5) .
Cd4 O1W 2.200(5) .
Cd4 O1W 2.200(5) 2_777
Cd4 O2W 2.224(4) 2_777
Cd4 O2W 2.224(4) .
Cd4 O3W 2.283(4) 2_777
Cd4 O3W 2.283(4) .
S1 C1 1.792(7) .
S2 C10 1.785(7) .
O1 C19 1.207(8) .
O2 C19 1.246(7) .
O3 C25 1.186(9) .
O4 C25 1.289(9) .
O5 C31 1.264(8) .
O6 C31 1.256(8) .
O1W H1X 0.9600 .
O1W H1Y 0.9599 .
O2W H2X 0.9599 .
O2W H2Y 0.9601 .
O3W H3X 0.9600 .
O3W H3Y 0.9600 .
O4W H4X 0.8500 .
O4W H4Y 0.8500 .
O5W H5X 0.8502 .
O5W H5Y 0.8501 .
O6W H6X 0.8299 .
O6W H6Y 0.8301 .
O7 C37 1.251(8) .
O8 C37 1.288(8) .
O9 C43 1.221(8) .
O9 Cd2 2.451(5) 2_777
O10 C43 1.247(8) .
O10 Cd2 2.488(4) 2_777
O11 C49 1.250(9) .
O12 C49 1.264(8) .
O13 C55 1.272(9) .
O14 C58 1.245(9) .
O15 C61 1.289(9) .
O16 C64 1.270(9) .
O17 C67 1.201(9) .
N1 C8 1.490(9) .
N1 C4 1.494(8) .
N1 C7 1.554(10) .
N1 C9 1.562(9) .
N2 C13 1.439(8) .
N2 C18 1.493(9) .
N2 C16 1.524(8) .
N2 C17 1.558(9) .
N3 C24 1.320(9) .
N3 C23 1.354(8) .
N4 C30 1.335(9) .
N4 C29 1.350(9) .
N5 C35 1.352(9) .
N5 C36 1.364(8) .
N6 C41 1.334(8) .
N6 C42 1.385(8) .
N6 Cd2 2.339(5) 2_777
N7 C47 1.376(9) .
N7 C48 1.387(9) .
N8 C54 1.299(9) .
N8 C53 1.332(9) .
N8 Cd1 2.319(6) 2_777
N9 C55 1.435(10) .
N9 C56 1.460(10) .
N9 C57 1.511(10) .
N10 C58 1.399(9) .
N10 C60 1.469(10) .
N10 C59 1.511(10) .
N11 C63 1.297(10) .
N11 C61 1.455(10) .
N11 C62 1.515(9) .
N12 C64 1.440(10) .
N12 C66 1.461(10) .
N12 C65 1.482(10) .
N13 C67 1.423(10) .
N13 C68 1.482(10) .
N13 C69 1.490(11) .
C1 C2 1.382(10) .
C1 C6 1.421(10) .
C2 C3 1.369(9) .
C2 H2 0.9500 .
C3 C4 1.379(9) .
C3 H3 0.9500 .
C4 C5 1.372(9) .
C5 C6 1.433(10) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.378(9) .
C10 C15 1.418(10) .
C11 C12 1.423(9) .
C11 H11 0.9500 .
C12 C13 1.388(9) .
C12 H12 0.9500 .
C13 C14 1.396(9) .
C14 C15 1.404(9) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 H16D 0.9800 .
C16 H16E 0.9800 .
C16 H16F 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.515(9) .
C20 C24 1.344(10) .
C20 C21 1.426(9) .
C21 C22 1.426(10) .
C21 H21 0.9500 .
C22 C23 1.412(10) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C26 1.528(10) .
C26 C30 1.362(9) .
C26 C27 1.385(10) .
C27 C28 1.347(9) .
C27 H27 0.9500 .
C28 C29 1.413(9) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C32 1.499(10) .
C32 C36 1.383(9) .
C32 C33 1.432(9) .
C33 C34 1.419(9) .
C33 H33 0.9500 .
C34 C35 1.425(9) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C38 1.484(8) .
C38 C42 1.385(9) .
C38 C39 1.426(9) .
C39 C40 1.406(9) .
C39 H39 0.9500 .
C40 C41 1.401(9) .
C40 H40 0.9500 .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 C44 1.476(10) .
C44 C45 1.387(10) .
C44 C48 1.403(9) .
C45 C46 1.386(10) .
C45 H45 0.9500 .
C46 C47 1.396(10) .
C46 H46 0.9500 .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 C50 1.517(10) .
C50 C54 1.342(10) .
C50 C51 1.391(10) .
C51 C52 1.420(11) .
C51 H51 0.9500 .
C52 C53 1.405(11) .
C52 H52 0.9500 .
C53 H53 0.9500 .
C54 H54 0.9500 .
C55 H55 0.9500 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 H58 0.9500 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 H61 0.9500 .
C62 H62D 0.9800 .
C62 H62E 0.9800 .
C62 H62F 0.9800 .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C64 H64 0.9500 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 H67 0.9500 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
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 H1X O5 0.96 2.04 2.717(6) 126.0 .
O1W H1Y O2 0.96 1.91 2.728(7) 140.9 .
O2W H2X O11 0.96 1.91 2.700(6) 137.9 .
O3W H3X O9 0.96 1.87 2.793(6) 159.3 .
O3W H3Y O8 0.96 2.54 3.414(7) 150.7 .
O2W H2Y O8 0.96 1.81 2.754(6) 165.7 2_777
O6W H6X O16 0.83 1.96 2.317(6) 104.7 .
O6W H6Y O16 0.83 1.99 2.317(6) 102.4 2_776
O6W H6Y N12 0.83 2.51 3.311(7) 164.0 2_776
