#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:38:05 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179070 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/32/4303212.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_4303212
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 Cu3 I4 K N2 O9 S2'
_chemical_formula_weight         1636.46
_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                 90.43(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.442(3)
_cell_length_b                   30.738(6)
_cell_length_c                   14.288(3)
_cell_measurement_reflns_used    10752
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.12
_cell_volume                     5903(2)
_computing_cell_refinement       HKL2000
_computing_data_collection       'PAL ADSC Quantum-210'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'Pt coated Si double crystal'
_diffrn_radiation_source         'Fixed gap multipole wiggler beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.75000
_diffrn_reflns_av_R_equivalents  0.1008
_diffrn_reflns_av_sigmaI/netI    0.0984
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20119
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    3.355
_exptl_absorpt_correction_T_max  0.7302
_exptl_absorpt_correction_T_min  0.4326
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3192
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.091
_refine_diff_density_min         -1.952
_refine_diff_density_rms         0.249
_refine_ls_extinction_coef       0.00128(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         10752
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0817
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1178P)²+46.0997P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2347
_refine_ls_wR_factor_ref         0.2548
_reflns_number_gt                7889
_reflns_number_total             10752
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901314b_si_001_3.cif
_cod_data_source_block           2
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4303212
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
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.44908(19) 0.33345(9) 0.35599(18) 0.0551(6) Uani 1 1 d . . .
Cu1 Cu 0.84710(13) 0.09206(5) 0.32361(12) 0.0668(4) Uani 1 1 d . . .
Cu2 Cu 1.04065(13) 0.09001(5) 0.37222(11) 0.0657(4) Uani 1 1 d . . .
Cu3 Cu 0.91969(13) 0.02549(5) 0.43064(12) 0.0652(4) Uani 1 1 d . . .
I1 I 0.94358(6) 0.16447(3) 0.36484(6) 0.0596(3) Uani 1 1 d . . .
I2 I 1.05477(7) 0.05973(3) 0.54640(6) 0.0609(3) Uani 1 1 d . . .
I3 I 0.96789(8) 0.03253(3) 0.24570(6) 0.0722(3) Uani 1 1 d . . .
I4 I 0.73774(7) 0.05300(3) 0.45078(6) 0.0646(3) Uani 1 1 d . . .
S1 S 0.7374(3) 0.10938(11) 0.2007(2) 0.0665(8) Uani 1 1 d . . .
S2 S 0.2056(3) 0.09771(12) 0.3293(3) 0.0847(12) Uani 1 1 d . . .
O1 O 0.6029(6) 0.2196(3) 0.2799(5) 0.0526(18) Uani 1 1 d . . .
O2 O 0.5157(13) 0.0332(7) 0.1142(12) 0.147(6) Uani 1 1 d . . .
O3 O 0.316(3) 0.0320(14) 0.181(3) 0.86(10) Uani 1 1 d D . .
O4 O 0.3072(5) 0.1946(3) 0.4092(6) 0.0560(19) Uani 1 1 d . . .
O5 O 0.3772(6) 0.2921(3) 0.2015(5) 0.0542(18) Uani 1 1 d . . .
O6 O 0.3241(7) 0.3788(3) 0.2356(6) 0.070(2) Uani 1 1 d . . .
O7 O 0.4176(11) 0.4216(4) 0.3812(8) 0.101(4) Uani 1 1 d . . .
O8 O 0.5570(10) 0.3774(3) 0.4994(7) 0.090(3) Uani 1 1 d . . .
O9 O 0.5185(6) 0.2901(3) 0.5097(5) 0.0539(18) Uani 1 1 d . . .
C1 C 0.6768(10) 0.1918(4) 0.2380(9) 0.060(3) Uani 1 1 d . . .
H1A H 0.7411 0.1965 0.2676 0.071 Uiso 1 1 calc R . .
H1B H 0.6826 0.1983 0.1718 0.071 Uiso 1 1 calc R . .
C2 C 0.6441(10) 0.1451(4) 0.2514(8) 0.060(3) Uani 1 1 d . . .
H2A H 0.5802 0.1404 0.2210 0.072 Uiso 1 1 calc R . .
H2B H 0.6371 0.1389 0.3176 0.072 Uiso 1 1 calc R . .
C3 C 0.6615(13) 0.0609(5) 0.1844(12) 0.082(4) Uani 1 1 d . . .
H3A H 0.7045 0.0361 0.1733 0.099 Uiso 1 1 calc R . .
H3B H 0.6243 0.0553 0.2410 0.099 Uiso 1 1 calc R . .
C4 C 0.5936(14) 0.0656(7) 0.1072(12) 0.096(5) Uani 1 1 d . . .
H4A H 0.6289 0.0619 0.0487 0.115 Uiso 1 1 calc R . .
H4B H 0.5647 0.0945 0.1077 0.115 Uiso 1 1 calc R . .
C5 C 0.4318(17) 0.0400(9) 0.0519(19) 0.141(9) Uani 1 1 d D . .
H5A H 0.4473 0.0298 -0.0106 0.169 Uiso 1 1 calc R . .
H5B H 0.4156 0.0707 0.0484 0.169 Uiso 1 1 calc R . .
C6 C 0.346(4) 0.0150(17) 0.091(4) 0.47(7) Uani 1 1 d D . .
H6A H 0.2902 0.0166 0.0475 0.569 Uiso 1 1 calc R . .
H6B H 0.3647 -0.0153 0.0974 0.569 Uiso 1 1 calc R . .
C7 C 0.344(2) 0.0391(11) 0.278(3) 0.68(11) Uani 1 1 d D . .
H7A H 0.3806 0.0663 0.2844 0.816 Uiso 1 1 calc R . .
H7B H 0.3867 0.0157 0.3001 0.816 Uiso 1 1 calc R . .
C8 C 0.2506(14) 0.0408(5) 0.3340(18) 0.117(8) Uani 1 1 d D . .
H8A H 0.2637 0.0322 0.3983 0.140 Uiso 1 1 calc R . .
H8B H 0.2012 0.0212 0.3076 0.140 Uiso 1 1 calc R . .
C9 C 0.2714(11) 0.1184(6) 0.4344(15) 0.098(6) Uani 1 1 d . . .
H9A H 0.2560 0.0999 0.4874 0.117 Uiso 1 1 calc R . .
H9B H 0.3426 0.1169 0.4242 0.117 Uiso 1 1 calc R . .
C10 C 0.2431(10) 0.1644(4) 0.4569(10) 0.068(3) Uani 1 1 d . . .
H10A H 0.1746 0.1694 0.4381 0.081 Uiso 1 1 calc R . .
H10B H 0.2482 0.1690 0.5239 0.081 Uiso 1 1 calc R . .
C11 C 0.2814(8) 0.2375(4) 0.4206(8) 0.054(3) Uani 1 1 d . . .
C12 C 0.2359(8) 0.2589(4) 0.3447(9) 0.058(3) Uani 1 1 d . . .
C13 C 0.2072(9) 0.3029(5) 0.3550(9) 0.062(3) Uani 1 1 d . . .
H13A H 0.1609 0.3160 0.3097 0.074 Uiso 1 1 calc R . .
C14 C 0.2282(9) 0.3248(5) 0.4397(9) 0.065(3) Uani 1 1 d . . .
H14A H 0.1910 0.3512 0.4554 0.078 Uiso 1 1 calc R . .
C15 C 0.2789(9) 0.3037(4) 0.5076(8) 0.059(3) Uani 1 1 d . . .
H15A H 0.2814 0.3175 0.5693 0.071 Uiso 1 1 calc R . .
C16 C 0.3067(8) 0.2599(4) 0.5032(8) 0.056(3) Uani 1 1 d . . .
C17 C 0.3637(9) 0.2389(4) 0.5826(8) 0.061(3) Uani 1 1 d . . .
H17A H 0.3760 0.2606 0.6307 0.073 Uiso 1 1 calc R . .
H17B H 0.3225 0.2163 0.6098 0.073 Uiso 1 1 calc R . .
C18 C 0.4607(10) 0.2193(4) 0.5548(9) 0.061(3) Uani 1 1 d . . .
C19 C 0.4800(12) 0.1741(5) 0.5632(10) 0.072(4) Uani 1 1 d . . .
H19A H 0.4332 0.1559 0.5905 0.087 Uiso 1 1 calc R . .
C20 C 0.5678(10) 0.1573(5) 0.5309(9) 0.067(3) Uani 1 1 d . . .
H20A H 0.5800 0.1277 0.5373 0.081 Uiso 1 1 calc R . .
C21 C 0.6392(10) 0.1836(4) 0.4888(9) 0.061(3) Uani 1 1 d . . .
H21A H 0.6975 0.1713 0.4663 0.074 Uiso 1 1 calc R . .
C22 C 0.6239(9) 0.2275(5) 0.4803(8) 0.060(3) Uani 1 1 d . . .
C23 C 0.5356(8) 0.2448(4) 0.5149(7) 0.050(2) Uani 1 1 d . . .
C24 C 0.7030(9) 0.2563(4) 0.4362(9) 0.059(3) Uani 1 1 d . . .
H24A H 0.7267 0.2765 0.4835 0.071 Uiso 1 1 calc R . .
H24B H 0.7587 0.2381 0.4189 0.071 Uiso 1 1 calc R . .
C25 C 0.6723(8) 0.2819(4) 0.3524(9) 0.057(3) Uani 1 1 d . . .
C26 C 0.6901(9) 0.3274(4) 0.3464(9) 0.062(3) Uani 1 1 d . . .
H26A H 0.7296 0.3414 0.3958 0.074 Uiso 1 1 calc R . .
C27 C 0.6659(10) 0.3512(4) 0.2678(11) 0.069(3) Uani 1 1 d . . .
H27A H 0.6903 0.3810 0.2609 0.083 Uiso 1 1 calc R . .
C28 C 0.6204(9) 0.3304(4) 0.1934(10) 0.063(3) Uani 1 1 d . . .
H28A H 0.6091 0.3469 0.1356 0.075 Uiso 1 1 calc R . .
C29 C 0.5987(9) 0.2865(4) 0.1937(8) 0.057(3) Uani 1 1 d . . .
C30 C 0.6255(8) 0.2628(4) 0.2743(8) 0.051(3) Uani 1 1 d . . .
C31 C 0.5502(9) 0.2653(5) 0.1066(9) 0.063(3) Uani 1 1 d . . .
H31A H 0.5273 0.2882 0.0651 0.076 Uiso 1 1 calc R . .
H31B H 0.6008 0.2489 0.0737 0.076 Uiso 1 1 calc R . .
C32 C 0.4645(9) 0.2355(4) 0.1261(7) 0.056(3) Uani 1 1 d . . .
C33 C 0.4680(11) 0.1929(5) 0.0931(9) 0.067(3) Uani 1 1 d . . .
H33A H 0.5219 0.1836 0.0578 0.081 Uiso 1 1 calc R . .
C34 C 0.3909(10) 0.1644(5) 0.1128(9) 0.066(3) Uani 1 1 d . . .
H34A H 0.3919 0.1363 0.0884 0.079 Uiso 1 1 calc R . .
C35 C 0.3098(10) 0.1778(4) 0.1704(8) 0.063(3) Uani 1 1 d . . .
H35A H 0.2604 0.1580 0.1861 0.075 Uiso 1 1 calc R . .
C36 C 0.3050(8) 0.2198(4) 0.2025(8) 0.055(3) Uani 1 1 d . . .
C37 C 0.3809(8) 0.2483(4) 0.1761(8) 0.053(3) Uani 1 1 d . . .
C38 C 0.2146(9) 0.2350(5) 0.2559(9) 0.061(3) Uani 1 1 d . . .
H38A H 0.1756 0.2538 0.2153 0.073 Uiso 1 1 calc R . .
H38B H 0.1741 0.2099 0.2704 0.073 Uiso 1 1 calc R . .
C39 C 0.3233(12) 0.3169(5) 0.1336(10) 0.075(4) Uani 1 1 d . . .
H39A H 0.2529 0.3106 0.1393 0.090 Uiso 1 1 calc R . .
H39B H 0.3439 0.3082 0.0715 0.090 Uiso 1 1 calc R . .
C40 C 0.3389(12) 0.3630(5) 0.1444(10) 0.072(4) Uani 1 1 d . . .
H40A H 0.4063 0.3699 0.1257 0.087 Uiso 1 1 calc R . .
H40B H 0.2940 0.3783 0.1021 0.087 Uiso 1 1 calc R . .
C41 C 0.3251(11) 0.4256(5) 0.2450(10) 0.070(3) Uani 1 1 d . . .
H41A H 0.2636 0.4374 0.2197 0.084 Uiso 1 1 calc R . .
H41B H 0.3797 0.4374 0.2091 0.084 Uiso 1 1 calc R . .
C42 C 0.3360(15) 0.4388(6) 0.3423(12) 0.093(5) Uani 1 1 d . . .
H42A H 0.3397 0.4703 0.3458 0.111 Uiso 1 1 calc R . .
H42B H 0.2780 0.4296 0.3771 0.111 Uiso 1 1 calc R . .
C43 C 0.4474(19) 0.4387(6) 0.4706(14) 0.111(7) Uani 1 1 d . . .
H43A H 0.4010 0.4294 0.5182 0.133 Uiso 1 1 calc R . .
H43B H 0.4471 0.4703 0.4686 0.133 Uiso 1 1 calc R . .
C44 C 0.5472(16) 0.4231(5) 0.4939(12) 0.091(5) Uani 1 1 d . . .
H44A H 0.5929 0.4339 0.4470 0.110 Uiso 1 1 calc R . .
H44B H 0.5671 0.4356 0.5535 0.110 Uiso 1 1 calc R . .
C45 C 0.5261(13) 0.3588(5) 0.5835(10) 0.083(4) Uani 1 1 d . . .
H45A H 0.4542 0.3606 0.5880 0.100 Uiso 1 1 calc R . .
H45B H 0.5548 0.3747 0.6357 0.100 Uiso 1 1 calc R . .
C46 C 0.5562(10) 0.3140(4) 0.5886(8) 0.062(3) Uani 1 1 d . . .
H46A H 0.6283 0.3123 0.5898 0.074 Uiso 1 1 calc R . .
H46B H 0.5316 0.3011 0.6459 0.074 Uiso 1 1 calc R . .
N1 N 0.9513(10) 0.2924(8) 0.3263(11) 0.112(6) Uani 1 1 d . . .
C47 C 0.995(2) 0.3821(8) 0.3774(19) 0.142(12) Uani 1 1 d . . .
H47A H 0.9739 0.4032 0.3320 0.213 Uiso 1 1 calc R . .
H47B H 1.0657 0.3839 0.3860 0.213 Uiso 1 1 calc R . .
H47C H 0.9626 0.3877 0.4359 0.213 Uiso 1 1 calc R . .
C48 C 0.972(2) 0.3449(18) 0.349(3) 0.20(2) Uani 1 1 d . . .
N2 N 0.6587(15) 0.9269(8) 0.3164(17) 0.134(7) Uani 1 1 d . . .
C49 C 0.493(2) 0.9510(9) 0.3897(19) 0.154(11) Uani 1 1 d . . .
H49A H 0.4937 0.9806 0.4115 0.231 Uiso 1 1 calc R . .
H49B H 0.4808 0.9318 0.4413 0.231 Uiso 1 1 calc R . .
H49C H 0.4417 0.9475 0.3434 0.231 Uiso 1 1 calc R . .
C50 C 0.592(2) 0.9403(10) 0.347(2) 0.154(12) 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'
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'
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
O5 K1 O9 122.9(3) . . ?
O5 K1 O7 120.7(3) . . ?
O9 K1 O7 115.2(3) . . ?
O5 K1 O6 61.4(3) . . ?
O9 K1 O6 161.4(3) . . ?
O7 K1 O6 59.7(3) . . ?
O5 K1 O8 169.7(3) . . ?
O9 K1 O8 58.8(3) . . ?
O7 K1 O8 61.2(3) . . ?
O6 K1 O8 120.8(3) . . ?
O5 K1 C14 86.6(3) . . ?
O9 K1 C14 88.3(3) . . ?
O7 K1 C14 83.7(4) . . ?
O6 K1 C14 73.5(3) . . ?
O8 K1 C14 103.8(4) . . ?
O5 K1 C27 94.5(3) . . ?
O9 K1 C27 95.3(3) . . ?
O7 K1 C27 91.4(4) . . ?
O6 K1 C27 102.6(3) . . ?
O8 K1 C27 75.2(4) . . ?
C14 K1 C27 174.8(4) . . ?
O5 K1 C26 106.7(3) . . ?
O9 K1 C26 70.8(3) . . ?
O7 K1 C26 102.4(4) . . ?
O6 K1 C26 127.1(3) . . ?
O8 K1 C26 63.5(4) . . ?
C14 K1 C26 159.0(4) . . ?
C27 K1 C26 24.5(3) . . ?
O5 K1 C28 70.1(3) . . ?
O9 K1 C28 108.5(3) . . ?
O7 K1 C28 103.2(4) . . ?
O6 K1 C28 90.0(3) . . ?
O8 K1 C28 99.6(4) . . ?
C14 K1 C28 156.0(4) . . ?
C27 K1 C28 24.4(4) . . ?
C26 K1 C28 42.6(3) . . ?
O5 K1 C15 99.2(3) . . ?
O9 K1 C15 64.5(3) . . ?
O7 K1 C15 94.5(4) . . ?
O6 K1 C15 97.3(3) . . ?
O8 K1 C15 90.7(3) . . ?
C14 K1 C15 23.8(3) . . ?
C27 K1 C15 159.6(4) . . ?
C26 K1 C15 135.2(3) . . ?
C28 K1 C15 162.1(3) . . ?
O5 K1 C13 62.0(3) . . ?
O9 K1 C13 101.0(3) . . ?
O7 K1 C13 97.1(4) . . ?
O6 K1 C13 63.8(3) . . ?
O8 K1 C13 128.3(4) . . ?
C14 K1 C13 24.5(3) . . ?
C27 K1 C13 156.2(4) . . ?
C26 K1 C13 160.5(3) . . ?
C28 K1 C13 131.9(3) . . ?
C15 K1 C13 41.7(3) . . ?
O5 K1 C25 94.5(3) . . ?
O9 K1 C25 59.1(3) . . ?
O7 K1 C25 126.5(4) . . ?
O6 K1 C25 139.2(3) . . ?
O8 K1 C25 77.7(3) . . ?
C14 K1 C25 141.7(4) . . ?
C27 K1 C25 43.3(3) . . ?
C26 K1 C25 24.6(3) . . ?
C28 K1 C25 49.6(3) . . ?
C15 K1 C25 119.9(3) . . ?
C13 K1 C25 136.1(3) . . ?
S1 Cu1 I4 105.60(11) . . ?
S1 Cu1 I1 106.30(11) . . ?
I4 Cu1 I1 120.38(7) . . ?
S1 Cu1 Cu2 143.16(12) . . ?
I4 Cu1 Cu2 110.79(7) . . ?
I1 Cu1 Cu2 59.30(5) . . ?
S1 Cu1 I3 102.84(11) . . ?
I4 Cu1 I3 108.46(7) . . ?
I1 Cu1 I3 111.62(7) . . ?
Cu2 Cu1 I3 60.36(6) . . ?
S1 Cu1 Cu3 144.03(12) . . ?
I4 Cu1 Cu3 58.08(5) . . ?
I1 Cu1 Cu3 109.51(8) . . ?
Cu2 Cu1 Cu3 59.78(6) . . ?
I3 Cu1 Cu3 60.54(5) . . ?
S2 Cu2 I1 112.03(12) 1_655 . ?
S2 Cu2 I2 102.79(14) 1_655 . ?
I1 Cu2 I2 111.88(6) . . ?
S2 Cu2 Cu1 148.80(15) 1_655 . ?
I1 Cu2 Cu1 59.44(5) . . ?
I2 Cu2 Cu1 108.17(7) . . ?
S2 Cu2 Cu3 137.42(12) 1_655 . ?
I1 Cu2 Cu3 110.54(7) . . ?
I2 Cu2 Cu3 59.55(6) . . ?
Cu1 Cu2 Cu3 60.88(6) . . ?
S2 Cu2 I3 103.40(13) 1_655 . ?
I1 Cu2 I3 111.34(7) . . ?
I2 Cu2 I3 114.78(6) . . ?
Cu1 Cu2 I3 59.90(6) . . ?
Cu3 Cu2 I3 60.76(6) . . ?
I4 Cu3 I2 115.22(7) . 3_756 ?
I4 Cu3 I2 116.05(7) . . ?
I2 Cu3 I2 103.03(6) 3_756 . ?
I4 Cu3 Cu2 111.32(7) . . ?
I2 Cu3 Cu2 133.11(8) 3_756 . ?
I2 Cu3 Cu2 59.51(6) . . ?
I4 Cu3 Cu1 59.13(6) . . ?
I2 Cu3 Cu1 148.40(8) 3_756 . ?
I2 Cu3 Cu1 106.90(7) . . ?
Cu2 Cu3 Cu1 59.34(6) . . ?
I4 Cu3 I3 108.09(7) . . ?
I2 Cu3 I3 99.54(6) 3_756 . ?
I2 Cu3 I3 113.79(7) . . ?
Cu2 Cu3 I3 59.71(6) . . ?
Cu1 Cu3 I3 59.05(5) . . ?
Cu2 I1 Cu1 61.26(6) . . ?
Cu3 I2 Cu2 117.87(6) 3_756 . ?
Cu3 I2 Cu3 76.97(6) 3_756 . ?
Cu2 I2 Cu3 60.94(6) . . ?
Cu1 I3 Cu2 59.74(6) . . ?
Cu1 I3 Cu3 60.41(5) . . ?
Cu2 I3 Cu3 59.53(5) . . ?
Cu3 I4 Cu1 62.79(6) . . ?
C3 S1 C2 99.1(7) . . ?
C3 S1 Cu1 105.0(5) . . ?
C2 S1 Cu1 105.6(4) . . ?
C9 S2 C8 98.1(10) . . ?
C9 S2 Cu2 105.9(6) . 1_455 ?
C8 S2 Cu2 101.9(5) . 1_455 ?
C30 O1 C1 113.4(8) . . ?
C5 O2 C4 114.7(18) . . ?
C7 O3 C6 146(5) . . ?
C11 O4 C10 114.2(9) . . ?
C37 O5 C39 111.0(9) . . ?
C37 O5 K1 130.4(6) . . ?
C39 O5 K1 118.5(7) . . ?
C40 O6 C41 115.3(10) . . ?
C40 O6 K1 108.2(8) . . ?
C41 O6 K1 115.9(8) . . ?
C42 O7 C43 116.6(15) . . ?
C42 O7 K1 117.4(10) . . ?
C43 O7 K1 115.7(11) . . ?
C45 O8 C44 115.3(12) . . ?
C45 O8 K1 105.8(8) . . ?
C44 O8 K1 112.7(9) . . ?
C23 O9 C46 114.0(9) . . ?
C23 O9 K1 125.3(6) . . ?
C46 O9 K1 119.9(7) . . ?
O1 C1 C2 107.9(10) . . ?
C1 C2 S1 108.7(9) . . ?
C4 C3 S1 111.7(13) . . ?
C3 C4 O2 109.5(17) . . ?
O2 C5 C6 107(3) . . ?
O3 C6 C5 111(3) . . ?
O3 C7 C8 107(3) . . ?
C7 C8 S2 106.7(16) . . ?
C10 C9 S2 112.2(12) . . ?
O4 C10 C9 110.6(11) . . ?
O4 C11 C16 120.7(11) . . ?
O4 C11 C12 117.8(11) . . ?
C16 C11 C12 121.3(12) . . ?
C11 C12 C13 119.0(11) . . ?
C11 C12 C38 120.4(12) . . ?
C13 C12 C38 120.6(12) . . ?
C14 C13 C12 119.4(12) . . ?
C14 C13 K1 71.2(7) . . ?
C12 C13 K1 90.1(7) . . ?
C15 C14 C13 119.0(13) . . ?
C15 C14 K1 81.1(7) . . ?
C13 C14 K1 84.3(7) . . ?
C14 C15 C16 124.4(12) . . ?
C14 C15 K1 75.1(7) . . ?
C16 C15 K1 92.9(7) . . ?
C15 C16 C11 116.5(11) . . ?
C15 C16 C17 120.8(11) . . ?
C11 C16 C17 122.6(12) . . ?
C18 C17 C16 114.3(10) . . ?
C23 C18 C19 116.8(12) . . ?
C23 C18 C17 121.0(11) . . ?
C19 C18 C17 122.2(13) . . ?
C20 C19 C18 119.9(14) . . ?
C19 C20 C21 121.6(13) . . ?
C22 C21 C20 120.3(13) . . ?
C21 C22 C23 118.2(12) . . ?
C21 C22 C24 120.3(12) . . ?
C23 C22 C24 121.4(12) . . ?
C22 C23 C18 123.1(11) . . ?
C22 C23 O9 119.8(11) . . ?
C18 C23 O9 117.1(10) . . ?
C25 C24 C22 116.8(10) . . ?
C30 C25 C26 115.9(12) . . ?
C30 C25 C24 122.6(11) . . ?
C26 C25 C24 121.5(12) . . ?
C30 C25 K1 79.4(7) . . ?
C26 C25 K1 72.0(7) . . ?
C24 C25 K1 118.3(8) . . ?
C27 C26 C25 122.1(12) . . ?
C27 C26 K1 77.0(8) . . ?
C25 C26 K1 83.4(7) . . ?
C26 C27 C28 119.0(13) . . ?
C26 C27 K1 78.5(8) . . ?
C28 C27 K1 80.0(7) . . ?
C27 C28 C29 122.8(13) . . ?
C27 C28 K1 75.6(8) . . ?
C29 C28 K1 82.9(7) . . ?
C28 C29 C30 117.0(12) . . ?
C28 C29 C31 119.8(11) . . ?
C30 C29 C31 123.1(11) . . ?
C28 C29 K1 73.3(7) . . ?
C30 C29 K1 79.1(7) . . ?
C31 C29 K1 118.7(7) . . ?
O1 C30 C25 117.2(10) . . ?
O1 C30 C29 119.7(10) . . ?
C25 C30 C29 123.1(11) . . ?
O1 C30 K1 116.2(6) . . ?
C25 C30 K1 76.9(7) . . ?
C29 C30 K1 77.2(7) . . ?
C32 C31 C29 115.3(10) . . ?
C37 C32 C33 117.9(12) . . ?
C37 C32 C31 123.3(11) . . ?
C33 C32 C31 118.9(11) . . ?
C34 C33 C32 119.8(13) . . ?
C33 C34 C35 120.6(13) . . ?
C36 C35 C34 120.1(13) . . ?
C35 C36 C37 117.5(11) . . ?
C35 C36 C38 120.0(12) . . ?
C37 C36 C38 122.2(11) . . ?
C32 C37 O5 115.8(11) . . ?
C32 C37 C36 123.8(11) . . ?
O5 C37 C36 120.4(10) . . ?
C12 C38 C36 115.6(9) . . ?
O5 C39 C40 112.4(12) . . ?
O6 C40 C39 114.6(12) . . ?
O6 C40 K1 49.2(6) . . ?
C39 C40 K1 84.0(8) . . ?
O6 C41 C42 111.6(12) . . ?
O7 C42 C41 111.3(14) . . ?
O7 C43 C44 109.4(15) . . ?
O8 C44 C43 115.1(15) . . ?
O8 C45 C46 110.5(13) . . ?
O8 C45 K1 51.6(6) . . ?
C46 C45 K1 85.1(8) . . ?
O9 C46 C45 110.7(11) . . ?
C47 C48 N1 171(3) . . ?
N2 C50 C49 170(4) . . ?
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
K1 O5 2.718(8) . ?
K1 O9 2.727(8) . ?
K1 O7 2.766(12) . ?
K1 O6 2.771(9) . ?
K1 O8 2.843(11) . ?
K1 C14 3.220(12) . ?
K1 C27 3.230(14) . ?
K1 C26 3.249(13) . ?
K1 C28 3.285(12) . ?
K1 C15 3.292(11) . ?
K1 C13 3.384(13) . ?
K1 C25 3.394(12) . ?
Cu1 S1 2.346(4) . ?
Cu1 I4 2.635(2) . ?
Cu1 I1 2.6401(19) . ?
Cu1 Cu2 2.688(3) . ?
Cu1 I3 2.693(2) . ?
Cu1 Cu3 2.730(2) . ?
Cu2 S2 2.317(4) 1_655 ?
Cu2 I1 2.6362(18) . ?
Cu2 I2 2.6624(19) . ?
Cu2 Cu3 2.701(2) . ?
Cu2 I3 2.705(2) . ?
Cu3 I4 2.606(2) . ?
Cu3 I2 2.6618(18) 3_756 ?
Cu3 I2 2.664(2) . ?
Cu3 I3 2.7339(19) . ?
I2 Cu3 2.6618(18) 3_756 ?
S1 C3 1.821(15) . ?
S1 C2 1.822(13) . ?
S2 C9 1.85(2) . ?
S2 C8 1.853(18) . ?
S2 Cu2 2.317(4) 1_455 ?
O1 C30 1.366(14) . ?
O1 C1 1.443(14) . ?
O2 C5 1.45(3) . ?
O2 C4 1.45(2) . ?
O3 C7 1.450(7) . ?
O3 C6 1.453(10) . ?
O4 C11 1.375(15) . ?
O4 C10 1.442(15) . ?
O5 C37 1.397(14) . ?
O5 C39 1.427(15) . ?
O6 C40 1.406(16) . ?
O6 C41 1.446(17) . ?
O7 C42 1.34(2) . ?
O7 C43 1.44(2) . ?
O8 C45 1.398(19) . ?
O8 C44 1.414(19) . ?
O9 C23 1.413(14) . ?
O9 C46 1.435(13) . ?
C1 C2 1.515(18) . ?
C3 C4 1.43(2) . ?
C5 C6 1.496(7) . ?
C7 C8 1.498(7) . ?
C9 C10 1.50(2) . ?
C11 C16 1.405(17) . ?
C11 C12 1.405(18) . ?
C12 C13 1.415(19) . ?
C12 C38 1.491(17) . ?
C13 C14 1.411(18) . ?
C14 C15 1.347(19) . ?
C15 C16 1.398(18) . ?
C16 C17 1.510(17) . ?
C17 C18 1.493(17) . ?
C18 C23 1.401(17) . ?
C18 C19 1.418(19) . ?
C19 C20 1.37(2) . ?
C20 C21 1.40(2) . ?
C21 C22 1.369(19) . ?
C22 C23 1.395(17) . ?
C22 C24 1.525(18) . ?
C24 C25 1.488(17) . ?
C25 C30 1.404(17) . ?
C25 C26 1.423(18) . ?
C26 C27 1.38(2) . ?
C27 C28 1.38(2) . ?
C28 C29 1.383(18) . ?
C29 C30 1.406(17) . ?
C29 C31 1.544(18) . ?
C31 C32 1.498(18) . ?
C32 C37 1.392(17) . ?
C32 C33 1.393(18) . ?
C33 C34 1.39(2) . ?
C34 C35 1.430(19) . ?
C35 C36 1.373(18) . ?
C36 C37 1.399(17) . ?
C36 C38 1.514(17) . ?
C39 C40 1.44(2) . ?
C41 C42 1.45(2) . ?
C43 C44 1.46(3) . ?
C45 C46 1.44(2) . ?
N1 C48 1.67(6) . ?
C47 C48 1.25(6) . ?
N2 C50 1.08(3) . ?
C49 C50 1.50(4) . ?
