#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:26:42 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180079 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/25/7052596.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_7052596
loop_
_publ_author_name
'Gromov, Sergey P.'
'Vedernikov, Artem I.'
'Lobova, Natalia A.'
'Kuz'mina, Lyudmila G.'
'Basok, Stepan S.'
'Strelenko, Yuri A.'
'Alfimov, Michael V.'
'Howard, Judith A. K.'
_publ_section_title
;
 Controlled self-assembly of bis(crown)stilbenes into unusual
 bis-sandwich complexes: structure and stereoselective [2+2]
 photocycloaddition
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              724
_journal_paper_doi               10.1039/c0nj00780c
_journal_volume                  35
_journal_year                    2011
_chemical_formula_sum            'C72 H100 Cl2 K2 O32'
_chemical_formula_weight         1626.62
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.011(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9879(9)
_cell_length_b                   26.9584(19)
_cell_length_c                   21.0031(15)
_cell_measurement_reflns_used    2348
_cell_measurement_temperature    120.0(2)
_cell_measurement_theta_max      27.142
_cell_measurement_theta_min      2.329
_cell_volume                     7716.8(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120.0(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART-6K'
_diffrn_measurement_method       /W
_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  0.1790
_diffrn_reflns_av_sigmaI/netI    0.1732
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            43634
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.388
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         10251
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.2154
_refine_ls_R_factor_gt           0.1020
_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)+(0.1360P)²+11.4871P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2778
_refine_ls_wR_factor_ref         0.3110
_reflns_number_gt                4619
_reflns_number_total             10251
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0NJ00780C.TXT
_cod_data_source_block           4b+K
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7052596
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.65655(9) 0.61971(4) 0.59476(6) 0.0237(3) Uani 1 1 d . . .
Cl1 Cl 0.20202(12) 0.66262(7) 0.32461(9) 0.0437(5) Uani 1 1 d . . .
O11 O 0.2210(4) 0.6750(2) 0.2627(3) 0.0596(15) Uani 1 1 d . . .
O12 O 0.1050(5) 0.6446(4) 0.3181(4) 0.099(3) Uani 1 1 d U . .
O13 O 0.2719(5) 0.6279(2) 0.3563(3) 0.0727(19) Uani 1 1 d . . .
O14 O 0.2126(5) 0.7077(2) 0.3620(3) 0.0727(18) Uani 1 1 d . . .
O1 O 0.7073(3) 0.53664(15) 0.51143(18) 0.0272(9) Uani 1 1 d . . .
O2 O 0.7838(4) 0.5287(2) 0.6409(2) 0.0455(13) Uani 1 1 d . . .
O3 O 0.6222(4) 0.55971(19) 0.6930(2) 0.0502(14) Uani 1 1 d . . .
O4 O 0.4544(3) 0.59665(17) 0.5900(2) 0.0362(11) Uani 1 1 d . . .
O5 O 0.5325(3) 0.56751(15) 0.48615(18) 0.0253(9) Uani 1 1 d . . .
O6 O 0.5686(3) 0.71273(15) 0.54513(17) 0.0247(9) Uani 1 1 d . . .
O7 O 0.5653(3) 0.68938(15) 0.67206(18) 0.0248(9) Uani 1 1 d . . .
O8 O 0.7741(3) 0.66586(14) 0.70203(18) 0.0246(9) Uani 1 1 d . . .
O9 O 0.8552(3) 0.63490(14) 0.59249(18) 0.0248(9) Uani 1 1 d . . .
O10 O 0.7217(3) 0.69151(14) 0.50684(17) 0.0219(8) Uani 1 1 d . . .
C1 C 0.5547(4) 0.6261(2) 0.2669(2) 0.0225(12) Uani 1 1 d . . .
H1A H 0.5939 0.6184 0.2337 0.027 Uiso 1 1 calc R . .
C2 C 0.5930(4) 0.5957(2) 0.3266(3) 0.0216(12) Uani 1 1 d . . .
C3 C 0.6882(4) 0.5775(2) 0.3408(3) 0.0250(12) Uani 1 1 d . . .
H3A H 0.7260 0.5793 0.3085 0.030 Uiso 1 1 calc R . .
C4 C 0.7297(5) 0.5566(2) 0.4016(3) 0.0263(13) Uani 1 1 d . . .
H4A H 0.7948 0.5440 0.4103 0.032 Uiso 1 1 calc R . .
C5 C 0.6754(4) 0.55439(19) 0.4488(3) 0.0233(12) Uani 1 1 d . . .
C6 C 0.5780(4) 0.57150(19) 0.4350(3) 0.0202(11) Uani 1 1 d . . .
C7 C 0.5372(4) 0.5908(2) 0.3744(3) 0.0211(11) Uani 1 1 d . . .
H7A H 0.4704 0.6008 0.3645 0.025 Uiso 1 1 calc R . .
C8 C 0.8078(5) 0.5217(2) 0.5329(3) 0.0282(13) Uani 1 1 d . . .
H8A H 0.8518 0.5509 0.5389 0.034 Uiso 1 1 calc R . .
H8B H 0.8268 0.4990 0.5008 0.034 Uiso 1 1 calc R . .
C9 C 0.8128(5) 0.4956(3) 0.5972(3) 0.0355(15) Uani 1 1 d . . .
H9A H 0.7689 0.4663 0.5904 0.043 Uiso 1 1 calc R . .
H9B H 0.8806 0.4840 0.6154 0.043 Uiso 1 1 calc R . .
C10 C 0.7545(7) 0.5015(4) 0.6919(4) 0.067(3) Uani 1 1 d U . .
H10A H 0.7087 0.4747 0.6725 0.080 Uiso 1 1 calc R . .
H10B H 0.8129 0.4859 0.7204 0.080 Uiso 1 1 calc R . .
C11 C 0.7089(8) 0.5327(4) 0.7291(5) 0.074(3) Uani 1 1 d U . .
H11A H 0.7577 0.5573 0.7514 0.089 Uiso 1 1 calc R . .
H11B H 0.6891 0.5125 0.7634 0.089 Uiso 1 1 calc R . .
C12 C 0.5347(8) 0.5346(3) 0.6700(4) 0.064(2) Uani 1 1 d U . .
H12A H 0.5210 0.5124 0.7045 0.077 Uiso 1 1 calc R . .
H12B H 0.5392 0.5141 0.6317 0.077 Uiso 1 1 calc R . .
C13 C 0.4530(6) 0.5727(4) 0.6509(3) 0.056(2) Uani 1 1 d U . .
H13A H 0.3889 0.5561 0.6473 0.067 Uiso 1 1 calc R . .
H13B H 0.4599 0.5981 0.6857 0.067 Uiso 1 1 calc R . .
C14 C 0.3989(5) 0.5698(3) 0.5357(3) 0.0350(15) Uani 1 1 d . . .
H14A H 0.3283 0.5777 0.5298 0.042 Uiso 1 1 calc R . .
H14B H 0.4076 0.5337 0.5438 0.042 Uiso 1 1 calc R . .
C15 C 0.4330(4) 0.5836(2) 0.4757(3) 0.0274(13) Uani 1 1 d . . .
H15A H 0.3922 0.5671 0.4369 0.033 Uiso 1 1 calc R . .
H15B H 0.4286 0.6200 0.4689 0.033 Uiso 1 1 calc R . .
C16 C 0.5505(4) 0.6850(2) 0.2756(2) 0.0209(12) Uani 1 1 d . . .
H16A H 0.6030 0.7025 0.2590 0.025 Uiso 1 1 calc R . .
C17 C 0.5491(4) 0.69977(19) 0.3455(2) 0.0188(11) Uani 1 1 d . . .
C18 C 0.4646(4) 0.7122(2) 0.3669(3) 0.0217(12) Uani 1 1 d . . .
H18A H 0.4044 0.7169 0.3359 0.026 Uiso 1 1 calc R . .
C19 C 0.4679(4) 0.7177(2) 0.4335(3) 0.0205(11) Uani 1 1 d . . .
H19A H 0.4104 0.7266 0.4477 0.025 Uiso 1 1 calc R . .
C20 C 0.5546(4) 0.71009(19) 0.4782(2) 0.0181(11) Uani 1 1 d . . .
C21 C 0.6406(4) 0.69865(19) 0.4574(3) 0.0203(11) Uani 1 1 d . . .
C22 C 0.6376(4) 0.6945(2) 0.3914(3) 0.0210(11) Uani 1 1 d . . .
H22A H 0.6962 0.6881 0.3771 0.025 Uiso 1 1 calc R . .
C23 C 0.4874(4) 0.7280(2) 0.5728(3) 0.0239(12) Uani 1 1 d . . .
H23A H 0.4363 0.7020 0.5665 0.029 Uiso 1 1 calc R . .
H23B H 0.4578 0.7590 0.5521 0.029 Uiso 1 1 calc R . .
C24 C 0.5306(5) 0.7360(2) 0.6441(3) 0.0292(13) Uani 1 1 d . . .
H24A H 0.5855 0.7600 0.6499 0.035 Uiso 1 1 calc R . .
H24B H 0.4802 0.7494 0.6658 0.035 Uiso 1 1 calc R . .
C25 C 0.6297(5) 0.6945(3) 0.7347(3) 0.0324(15) Uani 1 1 d . . .
H25A H 0.6297 0.6631 0.7592 0.039 Uiso 1 1 calc R . .
H25B H 0.6044 0.7210 0.7592 0.039 Uiso 1 1 calc R . .
C26 C 0.7325(5) 0.7067(2) 0.7319(3) 0.0293(13) Uani 1 1 d . . .
H26A H 0.7334 0.7373 0.7059 0.035 Uiso 1 1 calc R . .
H26B H 0.7722 0.7127 0.7765 0.035 Uiso 1 1 calc R . .
C27 C 0.8716(4) 0.6763(2) 0.6977(3) 0.0281(13) Uani 1 1 d . . .
H27A H 0.9147 0.6779 0.7421 0.034 Uiso 1 1 calc R . .
H27B H 0.8743 0.7087 0.6761 0.034 Uiso 1 1 calc R . .
C28 C 0.9061(4) 0.6363(2) 0.6593(3) 0.0278(13) Uani 1 1 d . . .
H28A H 0.9769 0.6411 0.6615 0.033 Uiso 1 1 calc R . .
H28B H 0.8981 0.6039 0.6797 0.033 Uiso 1 1 calc R . .
C29 C 0.8864(4) 0.6731(2) 0.5536(3) 0.0236(12) Uani 1 1 d . . .
H29A H 0.9514 0.6646 0.5455 0.028 Uiso 1 1 calc R . .
H29B H 0.8920 0.7051 0.5772 0.028 Uiso 1 1 calc R . .
C30 C 0.8127(4) 0.6772(2) 0.4905(3) 0.0214(11) Uani 1 1 d . . .
H30A H 0.8334 0.7025 0.4621 0.026 Uiso 1 1 calc R . .
H30B H 0.8052 0.6450 0.4672 0.026 Uiso 1 1 calc R . .
C1S C 0.1791(7) 0.6241(3) 0.6220(4) 0.060(2) Uani 1 1 d . . .
H1SA H 0.2009 0.6246 0.6683 0.072 Uiso 1 1 calc R . .
C2S C 0.2092(8) 0.6590(4) 0.5852(5) 0.071(3) Uani 1 1 d . . .
H2SA H 0.2513 0.6844 0.6067 0.085 Uiso 1 1 calc R . .
C3S C 0.1825(8) 0.6597(4) 0.5185(5) 0.074(3) Uani 1 1 d . . .
H3SA H 0.2078 0.6837 0.4936 0.089 Uiso 1 1 calc R . .
C4S C 0.1166(8) 0.6238(5) 0.4892(5) 0.080(3) Uani 1 1 d . . .
H4SA H 0.0944 0.6239 0.4430 0.096 Uiso 1 1 calc R . .
C5S C 0.0819(8) 0.5876(4) 0.5252(6) 0.077(3) Uani 1 1 d . . .
H5SA H 0.0359 0.5634 0.5044 0.092 Uiso 1 1 calc R . .
C6S C 0.1164(7) 0.5878(4) 0.5918(5) 0.063(2) Uani 1 1 d . . .
H6SA H 0.0964 0.5624 0.6174 0.076 Uiso 1 1 calc R . .
O1W O -0.0791(8) 0.6336(5) 0.3456(6) 0.168(5) Uani 1 1 d . . .
O2W O 1.0000 0.5146(8) 0.7500 0.120(9) Uani 0.50 2 d SP . .
O3W O -0.0626(8) 0.5316(6) 0.3455(8) 0.088(5) Uani 0.50 1 d P A 1
O4W O -0.0243(17) 0.5677(8) 0.2876(12) 0.068(6) Uani 0.25 1 d PU B 2
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'
Cl Cl 0.1484 0.1585 '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'
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
O3 K1 O8 79.97(16) . . ?
O3 K1 O9 115.97(15) . . ?
O8 K1 O9 62.70(11) . . ?
O3 K1 O4 64.01(16) . . ?
O8 K1 O4 121.66(12) . . ?
O9 K1 O4 174.96(13) . . ?
O3 K1 O6 130.62(13) . . ?
O8 K1 O6 91.73(12) . . ?
O9 K1 O6 102.09(12) . . ?
O4 K1 O6 80.75(13) . . ?
O3 K1 O5 97.47(15) . . ?
O8 K1 O5 177.38(12) . . ?
O9 K1 O5 118.32(12) . . ?
O4 K1 O5 57.20(11) . . ?
O6 K1 O5 90.39(11) . . ?
O3 K1 O7 77.96(13) . . ?
O8 K1 O7 61.17(11) . . ?
O9 K1 O7 117.80(11) . . ?
O4 K1 O7 67.24(12) . . ?
O6 K1 O7 56.20(10) . . ?
O5 K1 O7 119.00(12) . . ?
O3 K1 O10 169.98(16) . . ?
O8 K1 O10 90.22(11) . . ?
O9 K1 O10 56.69(11) . . ?
O4 K1 O10 123.98(13) . . ?
O6 K1 O10 51.04(10) . . ?
O5 K1 O10 92.31(11) . . ?
O7 K1 O10 99.16(11) . . ?
O3 K1 O1 95.86(13) . . ?
O8 K1 O1 129.07(12) . . ?
O9 K1 O1 74.76(11) . . ?
O4 K1 O1 100.19(12) . . ?
O6 K1 O1 124.87(11) . . ?
O5 K1 O1 50.36(11) . . ?
O7 K1 O1 167.39(12) . . ?
O10 K1 O1 88.73(11) . . ?
O3 K1 O2 58.50(14) . . ?
O8 K1 O2 84.62(13) . . ?
O9 K1 O2 67.44(12) . . ?
O4 K1 O2 109.59(14) . . ?
O6 K1 O2 169.45(13) . . ?
O5 K1 O2 93.56(13) . . ?
O7 K1 O2 128.96(12) . . ?
O10 K1 O2 118.93(12) . . ?
O1 K1 O2 52.64(11) . . ?
O3 K1 C12 22.42(19) . . ?
O8 K1 C12 100.97(17) . . ?
O9 K1 C12 134.0(2) . . ?
O4 K1 C12 44.6(2) . . ?
O6 K1 C12 122.0(2) . . ?
O5 K1 C12 76.58(17) . . ?
O7 K1 C12 81.47(18) . . ?
O10 K1 C12 167.38(18) . . ?
O1 K1 C12 88.69(17) . . ?
O2 K1 C12 68.5(2) . . ?
O3 K1 C28 96.49(16) . . ?
O8 K1 C28 42.65(13) . . ?
O9 K1 C28 23.27(12) . . ?
O4 K1 C28 159.15(14) . . ?
O6 K1 C28 109.76(13) . . ?
O5 K1 C28 137.67(13) . . ?
O7 K1 C28 102.94(13) . . ?
O10 K1 C28 74.67(13) . . ?
O1 K1 C28 88.58(13) . . ?
O2 K1 C28 61.20(14) . . ?
C12 K1 C28 117.6(2) . . ?
O13 Cl1 O12 111.3(5) . . ?
O13 Cl1 O11 109.6(4) . . ?
O12 Cl1 O11 111.3(4) . . ?
O13 Cl1 O14 109.3(4) . . ?
O12 Cl1 O14 108.8(5) . . ?
O11 Cl1 O14 106.4(4) . . ?
C5 O1 C8 118.8(4) . . ?
C5 O1 K1 103.2(3) . . ?
C8 O1 K1 111.6(3) . . ?
C9 O2 C10 109.6(6) . . ?
C9 O2 K1 122.5(3) . . ?
C10 O2 K1 113.8(4) . . ?
C12 O3 C11 119.9(7) . . ?
C12 O3 K1 108.5(4) . . ?
C11 O3 K1 114.6(5) . . ?
C14 O4 C13 111.7(5) . . ?
C14 O4 K1 119.5(3) . . ?
C13 O4 K1 106.1(4) . . ?
C6 O5 C15 117.7(4) . . ?
C6 O5 K1 106.1(3) . . ?
C15 O5 K1 111.3(3) . . ?
C20 O6 C23 118.7(4) . . ?
C20 O6 K1 106.0(3) . . ?
C23 O6 K1 114.3(3) . . ?
C25 O7 C24 112.4(5) . . ?
C25 O7 K1 107.9(3) . . ?
C24 O7 K1 118.9(3) . . ?
C27 O8 C26 111.3(4) . . ?
C27 O8 K1 116.2(3) . . ?
C26 O8 K1 118.0(3) . . ?
C28 O9 C29 113.1(4) . . ?
C28 O9 K1 105.2(3) . . ?
C29 O9 K1 122.6(3) . . ?
C21 O10 C30 118.8(4) . . ?
C21 O10 K1 104.3(3) . . ?
C30 O10 K1 112.7(3) . . ?
C2 C1 C1 121.3(5) . 2_655 ?
C2 C1 C16 117.6(4) . . ?
C1 C1 C16 89.7(3) 2_655 . ?
C3 C2 C7 118.2(5) . . ?
C3 C2 C1 121.4(5) . . ?
C7 C2 C1 119.9(5) . . ?
C2 C3 C4 121.3(5) . . ?
C5 C4 C3 119.5(6) . . ?
O1 C5 C4 126.1(5) . . ?
O1 C5 C6 113.7(5) . . ?
C4 C5 C6 120.2(5) . . ?
O5 C6 C7 125.9(5) . . ?
O5 C6 C5 114.4(5) . . ?
C7 C6 C5 119.7(5) . . ?
O5 C6 K1 52.0(3) . . ?
C7 C6 K1 135.7(4) . . ?
C5 C6 K1 81.1(3) . . ?
C6 C7 C2 121.0(5) . . ?
O1 C8 C9 104.8(5) . . ?
O2 C9 C8 109.0(5) . . ?
C11 C10 O2 110.7(8) . . ?
C10 C11 O3 115.9(8) . . ?
O3 C12 C13 108.3(7) . . ?
O3 C12 K1 49.1(3) . . ?
C13 C12 K1 81.3(4) . . ?
O4 C13 C12 112.2(6) . . ?
O4 C14 C15 109.2(5) . . ?
O5 C15 C14 106.3(5) . . ?
C17 C16 C16 117.0(6) . 2_655 ?
C17 C16 C1 112.2(4) . . ?
C16 C16 C1 88.4(3) 2_655 . ?
C22 C17 C18 119.1(5) . . ?
C22 C17 C16 115.9(5) . . ?
C18 C17 C16 124.5(5) . . ?
C19 C18 C17 120.5(5) . . ?
C20 C19 C18 119.6(5) . . ?
C19 C20 O6 126.3(5) . . ?
C19 C20 C21 120.6(5) . . ?
O6 C20 C21 113.2(5) . . ?
C19 C20 K1 137.4(4) . . ?
O6 C20 K1 51.9(2) . . ?
C21 C20 K1 79.8(3) . . ?
O10 C21 C22 125.6(5) . . ?
O10 C21 C20 114.7(4) . . ?
C22 C21 C20 119.6(5) . . ?
C21 C22 C17 120.4(5) . . ?
O6 C23 C24 105.4(5) . . ?
O7 C24 C23 107.9(5) . . ?
O7 C25 C26 113.6(5) . . ?
O8 C26 C25 109.5(5) . . ?
O8 C27 C28 109.0(5) . . ?
O9 C28 C27 113.8(5) . . ?
O9 C28 K1 51.5(3) . . ?
C27 C28 K1 83.4(3) . . ?
O9 C29 C30 108.8(5) . . ?
O10 C30 C29 106.1(4) . . ?
C2S C1S C6S 118.9(9) . . ?
C1S C2S C3S 123.5(11) . . ?
C2S C3S C4S 116.6(11) . . ?
C3S C4S C5S 122.1(10) . . ?
C6S C5S C4S 117.8(10) . . ?
C1S C6S C5S 121.1(10) . . ?
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 O3 2.748(5) . ?
K1 O8 2.768(4) . ?
K1 O9 2.820(4) . ?
K1 O4 2.875(5) . ?
K1 O6 2.883(4) . ?
K1 O5 2.900(4) . ?
K1 O7 2.954(4) . ?
K1 O10 2.957(4) . ?
K1 O1 3.024(4) . ?
K1 O2 3.058(5) . ?
K1 C12 3.447(8) . ?
K1 C28 3.477(6) . ?
Cl1 O13 1.408(6) . ?
Cl1 O12 1.419(6) . ?
Cl1 O11 1.425(6) . ?
Cl1 O14 1.437(7) . ?
O1 C5 1.376(6) . ?
O1 C8 1.434(7) . ?
O2 C9 1.404(8) . ?
O2 C10 1.432(9) . ?
O3 C12 1.386(10) . ?
O3 C11 1.471(11) . ?
O4 C14 1.424(7) . ?
O4 C13 1.437(8) . ?
O5 C6 1.369(6) . ?
O5 C15 1.428(7) . ?
O6 C20 1.378(6) . ?
O6 C23 1.447(6) . ?
O7 C25 1.425(7) . ?
O7 C24 1.425(7) . ?
O8 C27 1.416(7) . ?
O8 C26 1.452(7) . ?
O9 C28 1.424(7) . ?
O9 C29 1.440(7) . ?
O10 C21 1.368(6) . ?
O10 C30 1.444(7) . ?
C1 C2 1.492(7) . ?
C1 C1 1.535(11) 2_655 ?
C1 C16 1.601(8) . ?
C2 C3 1.388(8) . ?
C2 C7 1.410(7) . ?
C3 C4 1.397(8) . ?
C4 C5 1.381(8) . ?
C5 C6 1.405(8) . ?
C6 C7 1.376(7) . ?
C8 C9 1.512(8) . ?
C10 C11 1.398(12) . ?
C12 C13 1.523(13) . ?
C14 C15 1.492(8) . ?
C16 C17 1.526(7) . ?
C16 C16 1.571(11) 2_655 ?
C17 C22 1.393(8) . ?
C17 C18 1.397(8) . ?
C18 C19 1.396(7) . ?
C19 C20 1.372(8) . ?
C20 C21 1.403(8) . ?
C21 C22 1.383(7) . ?
C23 C24 1.499(8) . ?
C25 C26 1.490(9) . ?
C27 C28 1.489(8) . ?
C29 C30 1.490(8) . ?
C1S C2S 1.344(13) . ?
C1S C6S 1.370(13) . ?
C2S C3S 1.366(13) . ?
C3S C4S 1.382(16) . ?
C4S C5S 1.387(16) . ?
C5S C6S 1.374(14) . ?
