#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:38:05 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179070 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/32/4303213.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_4303213
loop_
_publ_author_name
'Jai Young Lee'
'So Young Lee'
'Sunhong Park'
'Jongchul Kwon'
'Wonbo Sim'
'Shim Sung Lee'
_publ_contact_author_address
;
Department of Chemistry (BK21) and Research Institute of Natural Science, 
Gyeongsang National University, Jinju 660-701, South Korea
;
_publ_contact_author_email       sslee@gnu.ac.kr
_publ_contact_author_fax         +82-55-753-7614
_publ_contact_author_name        'Shim Sung Lee'
_publ_contact_author_phone       +82-55-751-6021
_publ_section_title
;
Unsymmetrical Calixcrowns Incorporating Hard and Soft Loops as a New
Scaffold for Multinuclear Endo/Exocyclic Complexation and Networking
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8934
_journal_page_last               8939
_journal_paper_doi               10.1021/ic901314b
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C50 H62 Cu Hg I4 K N2 O11 S2'
_chemical_formula_weight         1741.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.0690(11)
_cell_length_b                   20.4124(12)
_cell_length_c                   15.6455(9)
_cell_measurement_reflns_used    8854
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.24
_cell_measurement_theta_min      2.36
_cell_volume                     6089.9(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0661
_diffrn_reflns_av_sigmaI/netI    0.1033
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35320
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    5.085
_exptl_absorpt_correction_T_max  0.4295
_exptl_absorpt_correction_T_min  0.2355
_exptl_absorpt_correction_type   'empirical (SADABS)'
_exptl_absorpt_process_details   'SADABS, sheldrick, 1996'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3344
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.036
_refine_diff_density_min         -1.333
_refine_diff_density_rms         0.194
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.015(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         12701
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0643P)²+7.3347P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1485
_reflns_number_gt                8910
_reflns_number_total             12701
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901314b_si_001_4.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4303213
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'
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
Cu1 Cu 0.66868(8) 0.24949(7) 0.04083(9) 0.0347(4) Uani 1 1 d . . .
Hg1 Hg 0.66423(2) 0.25619(2) -0.18698(3) 0.03774(13) Uani 1 1 d . . .
K1 K 0.41612(12) 0.33521(14) 0.50784(16) 0.0306(5) Uiso 1 1 d . . .
I1 I 0.76969(4) 0.20869(5) -0.06989(5) 0.0444(2) Uani 1 1 d . . .
I2 I 0.56295(4) 0.29310(4) -0.05883(4) 0.03594(19) Uani 1 1 d . . .
I3 I 0.61363(6) 0.14734(5) -0.26501(6) 0.0590(3) Uani 1 1 d . . .
I4 I 0.70921(5) 0.36885(5) -0.25979(6) 0.0483(2) Uani 1 1 d . . .
S1 S 0.63363(16) 0.15467(15) 0.10388(18) 0.0337(7) Uani 1 1 d . . .
S2 S 0.20974(16) 0.15615(15) 0.10218(18) 0.0324(6) Uani 1 1 d . . .
O1 O 0.5244(4) 0.2269(4) 0.2979(5) 0.0299(18) Uani 1 1 d . . .
O2 O 0.4956(5) 0.0546(5) 0.0570(7) 0.055(3) Uani 1 1 d . . .
O3 O 0.3496(5) 0.0568(5) 0.0629(5) 0.044(2) Uani 1 1 d . . .
O4 O 0.3037(4) 0.2335(4) 0.3047(5) 0.0315(18) Uani 1 1 d . . .
O5 O 0.4070(4) 0.2005(4) 0.5222(5) 0.0289(18) Uani 1 1 d . . .
O6 O 0.4337(5) 0.2726(5) 0.6650(5) 0.052(3) Uani 1 1 d . . .
O7 O 0.4434(6) 0.4088(5) 0.6571(6) 0.063(3) Uani 1 1 d . . .
O8 O 0.4400(8) 0.4731(5) 0.4998(6) 0.085(4) Uani 1 1 d . . .
O9 O 0.4147(4) 0.4031(4) 0.3558(5) 0.0256(17) Uani 1 1 d . . .
C1 C 0.5822(6) 0.2090(7) 0.2458(9) 0.042(2) Uani 1 1 d . . .
H1A H 0.6156 0.1822 0.2793 0.050 Uiso 1 1 calc R . .
H1B H 0.6069 0.2488 0.2261 0.050 Uiso 1 1 calc R . .
C2 C 0.5564(6) 0.1704(7) 0.1699(7) 0.036(3) Uani 1 1 d . . .
H2A H 0.5211 0.1959 0.1375 0.043 Uiso 1 1 calc R . .
H2B H 0.5348 0.1287 0.1886 0.043 Uiso 1 1 calc R . .
C3 C 0.6028(8) 0.1046(8) 0.0171(10) 0.059(4) Uani 1 1 d . . .
H3A H 0.5697 0.1307 -0.0179 0.071 Uiso 1 1 calc R . .
H3B H 0.6432 0.0930 -0.0197 0.071 Uiso 1 1 calc R . .
C4 C 0.5658(8) 0.0409(7) 0.0457(9) 0.050(4) Uani 1 1 d . . .
H4A H 0.5718 0.0065 0.0017 0.060 Uiso 1 1 calc R . .
H4B H 0.5865 0.0250 0.0999 0.060 Uiso 1 1 calc R . .
C5 C 0.4550(7) 0.0069(6) 0.1003(8) 0.041(3) Uani 1 1 d . . .
H5A H 0.4484 0.0209 0.1604 0.049 Uiso 1 1 calc R . .
H5B H 0.4809 -0.0351 0.1008 0.049 Uiso 1 1 calc R . .
C6 C 0.3851(9) -0.0035(8) 0.0603(12) 0.067(5) Uani 1 1 d . . .
H6A H 0.3906 -0.0184 0.0005 0.080 Uiso 1 1 calc R . .
H6B H 0.3584 -0.0372 0.0922 0.080 Uiso 1 1 calc R . .
C7 C 0.2849(9) 0.0503(8) 0.0264(12) 0.070(5) Uani 1 1 d . . .
H7A H 0.2539 0.0242 0.0640 0.083 Uiso 1 1 calc R . .
H7B H 0.2890 0.0274 -0.0292 0.083 Uiso 1 1 calc R . .
C8 C 0.2540(6) 0.1195(7) 0.0131(8) 0.042(2) Uani 1 1 d . . .
H8A H 0.2206 0.1175 -0.0352 0.050 Uiso 1 1 calc R . .
H8B H 0.2927 0.1491 -0.0041 0.050 Uiso 1 1 calc R . .
C9 C 0.2818(6) 0.1755(6) 0.1756(7) 0.033(3) Uani 1 1 d . . .
H9A H 0.3036 0.1348 0.1977 0.040 Uiso 1 1 calc R . .
H9B H 0.3183 0.2017 0.1463 0.040 Uiso 1 1 calc R . .
C10 C 0.2492(5) 0.2139(7) 0.2468(8) 0.040(3) Uani 1 1 d . . .
H10A H 0.2251 0.2531 0.2237 0.048 Uiso 1 1 calc R . .
H10B H 0.2142 0.1867 0.2772 0.048 Uiso 1 1 calc R . .
C11 C 0.2791(5) 0.2697(7) 0.3735(7) 0.032(2) Uani 1 1 d . . .
C12 C 0.2704(6) 0.3393(7) 0.3662(7) 0.032(3) Uani 1 1 d . . .
C13 C 0.2480(5) 0.3732(6) 0.4355(9) 0.040(3) Uani 1 1 d . . .
H13A H 0.2345 0.4202 0.4287 0.048 Uiso 1 1 calc R . .
C14 C 0.2354(6) 0.3420(7) 0.5136(8) 0.040(3) Uani 1 1 d . . .
H14A H 0.2110 0.3659 0.5608 0.048 Uiso 1 1 calc R . .
C15 C 0.2455(6) 0.2749(7) 0.5187(8) 0.037(3) Uani 1 1 d . . .
H15A H 0.2307 0.2521 0.5723 0.045 Uiso 1 1 calc R . .
C16 C 0.2671(5) 0.2368(6) 0.4505(7) 0.029(3) Uani 1 1 d . . .
C17 C 0.2748(6) 0.1638(6) 0.4582(7) 0.033(3) Uani 1 1 d . . .
H17A H 0.2687 0.1522 0.5192 0.040 Uiso 1 1 calc R . .
H17B H 0.2355 0.1434 0.4265 0.040 Uiso 1 1 calc R . .
C18 C 0.3409(6) 0.1327(6) 0.4281(8) 0.036(3) Uani 1 1 d . . .
C19 C 0.3388(7) 0.0850(7) 0.3658(8) 0.045(3) Uani 1 1 d . . .
H19A H 0.2947 0.0714 0.3439 0.053 Uiso 1 1 calc R . .
C20 C 0.3998(9) 0.0563(7) 0.3341(8) 0.056(4) Uani 1 1 d . . .
H20A H 0.3976 0.0208 0.2950 0.068 Uiso 1 1 calc R . .
C21 C 0.4635(7) 0.0808(6) 0.3611(8) 0.041(3) Uani 1 1 d . . .
H21A H 0.5053 0.0637 0.3366 0.049 Uiso 1 1 calc R . .
C22 C 0.4689(6) 0.1299(6) 0.4230(8) 0.034(3) Uani 1 1 d . . .
C23 C 0.4053(5) 0.1535(6) 0.4576(7) 0.028(3) Uani 1 1 d . . .
C24 C 0.5390(6) 0.1557(7) 0.4523(8) 0.043(3) Uani 1 1 d . . .
H24A H 0.5458 0.1420 0.5124 0.051 Uiso 1 1 calc R . .
H24B H 0.5758 0.1339 0.4180 0.051 Uiso 1 1 calc R . .
C25 C 0.5513(5) 0.2280(6) 0.4475(7) 0.030(3) Uani 1 1 d . . .
C26 C 0.5723(6) 0.2649(8) 0.5196(8) 0.040(3) Uani 1 1 d . . .
H26A H 0.5861 0.2415 0.5732 0.048 Uiso 1 1 calc R . .
C27 C 0.5829(6) 0.3280(7) 0.5134(8) 0.034(3) Uani 1 1 d . . .
H27A H 0.6071 0.3502 0.5622 0.041 Uiso 1 1 calc R . .
C28 C 0.5761(5) 0.3624(6) 0.4395(8) 0.033(3) Uani 1 1 d . . .
H28A H 0.5940 0.4084 0.4368 0.040 Uiso 1 1 calc R . .
C29 C 0.5551(5) 0.3306(7) 0.3626(7) 0.032(2) Uani 1 1 d . . .
C30 C 0.5440(5) 0.2616(6) 0.3691(7) 0.027(3) Uani 1 1 d . . .
C31 C 0.5478(6) 0.3678(6) 0.2825(7) 0.030(3) Uani 1 1 d . . .
H31A H 0.5859 0.3545 0.2432 0.036 Uiso 1 1 calc R . .
H31B H 0.5541 0.4149 0.2952 0.036 Uiso 1 1 calc R . .
C32 C 0.4782(5) 0.3588(6) 0.2368(6) 0.027(2) Uani 1 1 d . . .
C33 C 0.4771(6) 0.3342(6) 0.1516(6) 0.033(3) Uani 1 1 d . . .
H33A H 0.5198 0.3252 0.1224 0.039 Uiso 1 1 calc R . .
C34 C 0.4147(6) 0.3237(7) 0.1126(7) 0.037(3) Uani 1 1 d . . .
H34A H 0.4143 0.3082 0.0553 0.044 Uiso 1 1 calc R . .
C35 C 0.3523(7) 0.3345(7) 0.1530(8) 0.042(3) Uani 1 1 d . . .
H35A H 0.3098 0.3237 0.1245 0.050 Uiso 1 1 calc R . .
C36 C 0.3492(6) 0.3615(6) 0.2363(8) 0.035(3) Uani 1 1 d . . .
C37 C 0.4143(6) 0.3747(6) 0.2741(7) 0.029(3) Uani 1 1 d . . .
C38 C 0.2823(6) 0.3737(7) 0.2798(7) 0.040(3) Uani 1 1 d . . .
H38A H 0.2440 0.3606 0.2407 0.048 Uiso 1 1 calc R . .
H38B H 0.2780 0.4215 0.2890 0.048 Uiso 1 1 calc R . .
C39 C 0.4119(7) 0.1689(7) 0.6057(8) 0.046(3) Uani 1 1 d . . .
H39A H 0.4605 0.1540 0.6161 0.055 Uiso 1 1 calc R . .
H39B H 0.3805 0.1303 0.6078 0.055 Uiso 1 1 calc R . .
C40 C 0.3903(10) 0.2186(9) 0.6738(9) 0.061(4) Uani 1 1 d . . .
H40A H 0.3407 0.2316 0.6657 0.074 Uiso 1 1 calc R . .
H40B H 0.3955 0.1994 0.7315 0.074 Uiso 1 1 calc R . .
C41 C 0.4326(10) 0.3178(10) 0.7375(11) 0.072(5) Uani 1 1 d . . .
H41A H 0.3838 0.3326 0.7474 0.087 Uiso 1 1 calc R . .
H41B H 0.4485 0.2944 0.7894 0.087 Uiso 1 1 calc R . .
C42 C 0.4737(9) 0.3703(9) 0.7247(10) 0.073(5) Uani 1 1 d . . .
H42A H 0.5216 0.3561 0.7086 0.088 Uiso 1 1 calc R . .
H42B H 0.4769 0.3966 0.7777 0.088 Uiso 1 1 calc R . .
C43 C 0.4771(12) 0.4696(9) 0.6397(12) 0.089(6) Uani 1 1 d . . .
H43A H 0.5246 0.4614 0.6165 0.107 Uiso 1 1 calc R . .
H43B H 0.4821 0.4948 0.6934 0.107 Uiso 1 1 calc R . .
C44 C 0.4373(13) 0.5070(9) 0.5795(10) 0.089(7) Uani 1 1 d . . .
H44A H 0.3881 0.5112 0.5990 0.107 Uiso 1 1 calc R . .
H44B H 0.4575 0.5514 0.5734 0.107 Uiso 1 1 calc R . .
C45 C 0.4075(8) 0.5000(7) 0.4348(13) 0.064(4) Uani 1 1 d . . .
H45A H 0.4205 0.5469 0.4326 0.076 Uiso 1 1 calc R . .
H45B H 0.3564 0.4976 0.4454 0.076 Uiso 1 1 calc R . .
C46 C 0.4212(9) 0.4724(7) 0.3556(9) 0.059(5) Uani 1 1 d . . .
H46A H 0.4693 0.4843 0.3377 0.071 Uiso 1 1 calc R . .
H46B H 0.3882 0.4909 0.3131 0.071 Uiso 1 1 calc R . .
N1 N 0.4445(17) 0.1038(14) -0.161(2) 0.219(14) Uiso 1 1 d D . .
C47 C 0.4138(15) 0.0630(13) -0.193(2) 0.162(13) Uiso 1 1 d D . .
C48 C 0.3749(12) 0.0010(11) -0.2181(15) 0.115(8) Uiso 1 1 d D . .
H48A H 0.4088 -0.0339 -0.2302 0.172 Uiso 1 1 calc R . .
H48B H 0.3467 0.0095 -0.2693 0.172 Uiso 1 1 calc R . .
H48C H 0.3441 -0.0127 -0.1712 0.172 Uiso 1 1 calc R . .
N2 N 0.8637(8) 0.0058(11) 0.0840(12) 0.116(6) Uiso 1 1 d D . .
C49 C 0.8114(8) 0.0004(10) 0.0500(12) 0.078(5) Uiso 1 1 d D . .
C50 C 0.7355(7) -0.0088(10) 0.0228(12) 0.083(6) Uiso 1 1 d D . .
H50A H 0.7133 -0.0419 0.0591 0.124 Uiso 1 1 calc R . .
H50B H 0.7339 -0.0231 -0.0370 0.124 Uiso 1 1 calc R . .
H50C H 0.7103 0.0329 0.0286 0.124 Uiso 1 1 calc R . .
O10W O 0.2176(8) 0.0009(8) 0.2251(11) 0.124(5) Uiso 1 1 d . . .
O11W O 0.8497(5) 0.0306(5) -0.1371(6) 0.056(2) Uiso 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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
Hg Hg -2.3894 9.2266 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Cu1 S2 129.41(12) . 3 ?
S1 Cu1 I2 108.17(10) . . ?
S2 Cu1 I2 102.71(10) 3 . ?
S1 Cu1 I1 102.93(10) . . ?
S2 Cu1 I1 106.39(9) 3 . ?
I2 Cu1 I1 105.18(6) . . ?
I4 Hg1 I3 128.27(4) . . ?
I4 Hg1 I2 106.43(3) . . ?
I3 Hg1 I2 106.78(3) . . ?
I4 Hg1 I1 109.37(3) . . ?
I3 Hg1 I1 104.96(3) . . ?
I2 Hg1 I1 96.49(3) . . ?
O9 K1 O5 124.8(2) . . ?
O9 K1 O6 173.1(3) . . ?
O5 K1 O6 58.7(3) . . ?
O9 K1 O7 116.6(3) . . ?
O5 K1 O7 118.2(3) . . ?
O6 K1 O7 59.5(3) . . ?
O9 K1 O8 57.8(3) . . ?
O5 K1 O8 174.0(3) . . ?
O6 K1 O8 118.1(3) . . ?
O7 K1 O8 58.8(3) . . ?
O9 K1 C27 93.2(3) . . ?
O5 K1 C27 90.8(3) . . ?
O6 K1 C27 80.5(3) . . ?
O7 K1 C27 79.5(3) . . ?
O8 K1 C27 83.5(4) . . ?
O9 K1 C28 69.0(3) . . ?
O5 K1 C28 104.6(3) . . ?
O6 K1 C28 104.6(3) . . ?
O7 K1 C28 90.5(3) . . ?
O8 K1 C28 70.8(4) . . ?
C27 K1 C28 24.2(3) . . ?
O9 K1 C26 106.0(3) . . ?
O5 K1 C26 67.7(3) . . ?
O6 K1 C26 69.2(3) . . ?
O7 K1 C26 91.1(3) . . ?
O8 K1 C26 106.7(4) . . ?
C27 K1 C26 23.1(3) . . ?
C28 K1 C26 41.8(3) . . ?
O9 K1 C14 89.6(3) . . ?
O5 K1 C14 88.6(3) . . ?
O6 K1 C14 96.6(3) . . ?
O7 K1 C14 98.1(3) . . ?
O8 K1 C14 96.9(4) . . ?
C27 K1 C14 176.9(3) . . ?
C28 K1 C14 158.6(3) . . ?
C26 K1 C14 156.1(4) . . ?
O9 K1 C15 102.2(3) . . ?
O5 K1 C15 65.5(3) . . ?
O6 K1 C15 84.7(3) . . ?
O7 K1 C15 108.6(3) . . ?
O8 K1 C15 120.0(4) . . ?
C27 K1 C15 156.2(3) . . ?
C28 K1 C15 160.8(3) . . ?
C26 K1 C15 133.2(4) . . ?
C14 K1 C15 23.0(3) . . ?
O9 K1 C13 66.3(3) . . ?
O5 K1 C13 100.9(3) . . ?
O6 K1 C13 119.9(3) . . ?
O7 K1 C13 108.6(3) . . ?
O8 K1 C13 85.0(4) . . ?
C27 K1 C13 159.6(3) . . ?
C28 K1 C13 135.4(4) . . ?
C26 K1 C13 160.3(3) . . ?
C14 K1 C13 23.3(3) . . ?
C15 K1 C13 40.1(3) . . ?
O9 K1 C29 57.2(2) . . ?
O5 K1 C29 94.2(3) . . ?
O6 K1 C29 118.0(3) . . ?
O7 K1 C29 114.4(3) . . ?
O8 K1 C29 82.9(4) . . ?
C27 K1 C29 42.2(3) . . ?
C28 K1 C29 24.0(3) . . ?
C26 K1 C29 48.9(3) . . ?
C14 K1 C29 140.9(3) . . ?
C15 K1 C29 137.0(3) . . ?
C13 K1 C29 119.5(3) . . ?
Cu1 I1 Hg1 78.94(4) . . ?
Cu1 I2 Hg1 79.36(4) . . ?
C3 S1 C2 105.3(6) . . ?
C3 S1 Cu1 104.6(5) . . ?
C2 S1 Cu1 109.4(5) . . ?
C8 S2 C9 102.9(5) . . ?
C8 S2 Cu1 100.7(5) . 3_455 ?
C9 S2 Cu1 109.7(4) . 3_455 ?
C30 O1 C1 112.8(8) . . ?
C4 O2 C5 116.9(11) . . ?
C7 O3 C6 109.7(12) . . ?
C11 O4 C10 113.1(8) . . ?
C23 O5 C39 110.3(9) . . ?
C23 O5 K1 128.8(6) . . ?
C39 O5 K1 120.5(7) . . ?
C40 O6 C41 114.7(12) . . ?
C40 O6 K1 112.3(8) . . ?
C41 O6 K1 113.1(10) . . ?
C43 O7 C42 115.8(13) . . ?
C43 O7 K1 112.9(9) . . ?
C42 O7 K1 113.0(8) . . ?
C45 O8 C44 117.3(14) . . ?
C45 O8 K1 111.8(9) . . ?
C44 O8 K1 115.7(10) . . ?
C37 O9 C46 114.2(9) . . ?
C37 O9 K1 125.3(6) . . ?
C46 O9 K1 120.2(7) . . ?
O1 C1 C2 109.5(9) . . ?
C1 C2 S1 105.9(8) . . ?
C4 C3 S1 114.1(11) . . ?
O2 C4 C3 108.1(14) . . ?
O2 C5 C6 112.7(11) . . ?
O3 C6 C5 107.1(14) . . ?
O3 C7 C8 108.2(12) . . ?
C7 C8 S2 117.2(11) . . ?
C10 C9 S2 105.5(8) . . ?
O4 C10 C9 108.2(8) . . ?
O4 C11 C16 117.9(11) . . ?
O4 C11 C12 120.4(10) . . ?
C16 C11 C12 121.6(10) . . ?
C13 C12 C11 118.6(11) . . ?
C13 C12 C38 121.1(12) . . ?
C11 C12 C38 120.2(10) . . ?
C12 C13 C14 121.5(12) . . ?
C12 C13 K1 81.8(6) . . ?
C14 C13 K1 76.9(7) . . ?
C15 C14 C13 118.4(11) . . ?
C15 C14 K1 79.8(7) . . ?
C13 C14 K1 79.8(6) . . ?
C16 C15 C14 123.6(12) . . ?
C16 C15 K1 83.3(7) . . ?
C14 C15 K1 77.2(7) . . ?
C15 C16 C11 116.3(12) . . ?
C15 C16 C17 121.7(11) . . ?
C11 C16 C17 121.9(10) . . ?
C18 C17 C16 118.8(9) . . ?
C19 C18 C23 118.7(11) . . ?
C19 C18 C17 120.1(10) . . ?
C23 C18 C17 121.1(11) . . ?
C18 C19 C20 121.6(13) . . ?
C21 C20 C19 118.3(13) . . ?
C20 C21 C22 122.5(12) . . ?
C21 C22 C23 116.5(11) . . ?
C21 C22 C24 121.8(11) . . ?
C23 C22 C24 121.7(11) . . ?
C18 C23 O5 118.4(10) . . ?
C18 C23 C22 122.1(12) . . ?
O5 C23 C22 119.4(10) . . ?
C25 C24 C22 117.9(10) . . ?
C30 C25 C26 117.5(11) . . ?
C30 C25 C24 120.5(11) . . ?
C26 C25 C24 122.0(11) . . ?
C30 C25 K1 81.9(6) . . ?
C26 C25 K1 70.3(7) . . ?
C24 C25 K1 119.1(7) . . ?
C27 C26 C25 120.6(12) . . ?
C27 C26 K1 73.0(7) . . ?
C25 C26 K1 86.1(7) . . ?
C26 C27 C28 123.9(13) . . ?
C26 C27 K1 83.8(7) . . ?
C28 C27 K1 81.8(6) . . ?
C27 C28 C29 120.7(12) . . ?
C27 C28 K1 74.0(6) . . ?
C29 C28 K1 86.3(6) . . ?
C28 C29 C30 115.5(11) . . ?
C28 C29 C31 120.7(11) . . ?
C30 C29 C31 123.7(10) . . ?
C28 C29 K1 69.7(6) . . ?
C30 C29 K1 82.5(6) . . ?
C31 C29 K1 117.9(7) . . ?
O1 C30 C25 118.7(10) . . ?
O1 C30 C29 119.5(10) . . ?
C25 C30 C29 121.7(11) . . ?
C29 C31 C32 114.9(9) . . ?
C37 C32 C33 117.6(9) . . ?
C37 C32 C31 122.8(9) . . ?
C33 C32 C31 119.7(9) . . ?
C34 C33 C32 119.3(10) . . ?
C33 C34 C35 122.1(11) . . ?
C34 C35 C36 121.6(11) . . ?
C37 C36 C35 115.3(10) . . ?
C37 C36 C38 122.8(10) . . ?
C35 C36 C38 121.9(11) . . ?
C32 C37 C36 123.7(10) . . ?
C32 C37 O9 118.3(9) . . ?
C36 C37 O9 118.0(9) . . ?
C36 C38 C12 117.2(10) . . ?
O5 C39 C40 108.3(11) . . ?
O6 C40 C39 107.4(12) . . ?
C42 C41 O6 112.3(16) . . ?
C41 C42 O7 108.1(13) . . ?
O7 C43 C44 110.6(15) . . ?
O8 C44 C43 107.4(15) . . ?
O8 C45 C46 115.8(13) . . ?
C45 C46 O9 112.7(11) . . ?
N1 C47 C48 168(4) . . ?
N2 C49 C50 168(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 S1 2.273(3) . ?
Cu1 S2 2.290(3) 3 ?
Cu1 I2 2.6997(17) . ?
Cu1 I1 2.7212(17) . ?
Hg1 I4 2.7058(10) . ?
Hg1 I3 2.7125(11) . ?
Hg1 I2 2.8840(8) . ?
Hg1 I1 2.8880(9) . ?
K1 O9 2.754(8) . ?
K1 O5 2.765(8) . ?
K1 O6 2.792(9) . ?
K1 O7 2.824(9) . ?
K1 O8 2.854(11) . ?
K1 C27 3.186(11) . ?
K1 C28 3.281(10) . ?
K1 C26 3.311(13) . ?
K1 C14 3.450(12) . ?
K1 C15 3.482(12) . ?
K1 C13 3.486(11) . ?
K1 C29 3.492(11) . ?
S1 C3 1.798(14) . ?
S1 C2 1.827(12) . ?
S2 C8 1.792(12) . ?
S2 C9 1.834(11) . ?
S2 Cu1 2.290(3) 3_455 ?
O1 C30 1.372(13) . ?
O1 C1 1.418(13) . ?
O2 C4 1.379(17) . ?
O2 C5 1.417(15) . ?
O3 C7 1.366(17) . ?
O3 C6 1.406(18) . ?
O4 C11 1.388(13) . ?
O4 C10 1.435(13) . ?
O5 C23 1.393(14) . ?
O5 C39 1.459(14) . ?
O6 C40 1.386(19) . ?
O6 C41 1.461(19) . ?
O7 C43 1.42(2) . ?
O7 C42 1.439(18) . ?
O8 C45 1.311(19) . ?
O8 C44 1.426(17) . ?
O9 C37 1.403(12) . ?
O9 C46 1.419(16) . ?
C1 C2 1.508(17) . ?
C3 C4 1.55(2) . ?
C5 C6 1.49(2) . ?
C7 C8 1.55(2) . ?
C9 C10 1.499(15) . ?
C11 C16 1.399(16) . ?
C11 C12 1.435(19) . ?
C12 C13 1.354(17) . ?
C12 C38 1.540(16) . ?
C13 C14 1.399(19) . ?
C14 C15 1.384(19) . ?
C15 C16 1.383(16) . ?
C16 C17 1.503(17) . ?
C17 C18 1.487(17) . ?
C18 C19 1.379(18) . ?
C18 C23 1.379(15) . ?
C19 C20 1.394(19) . ?
C20 C21 1.38(2) . ?
C21 C22 1.397(18) . ?
C22 C23 1.414(15) . ?
C22 C24 1.508(17) . ?
C24 C25 1.496(18) . ?
C25 C30 1.413(15) . ?
C25 C26 1.414(17) . ?
C26 C27 1.309(19) . ?
C27 C28 1.358(18) . ?
C28 C29 1.424(16) . ?
C29 C30 1.428(18) . ?
C29 C31 1.473(15) . ?
C31 C32 1.518(15) . ?
C32 C37 1.388(14) . ?
C32 C33 1.426(15) . ?
C33 C34 1.354(15) . ?
C34 C35 1.367(17) . ?
C35 C36 1.416(17) . ?
C36 C37 1.401(15) . ?
C36 C38 1.468(16) . ?
C39 C40 1.53(2) . ?
C41 C42 1.34(2) . ?
C43 C44 1.43(3) . ?
C45 C46 1.39(2) . ?
N1 C47 1.131(9) . ?
C47 C48 1.521(9) . ?
N2 C49 1.135(8) . ?
C49 C50 1.520(8) . ?
