#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/77/2217724.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2217724
loop_
_publ_author_name
'Song, Xing-Min'
'Huang, Xian-Qiang'
'Dou, Jian-Min'
'Li, Da-Cheng'
_publ_section_title
;
 Tetrakis[(benzene-18-crown-6)potassium]bis[tris(thiocyanato)copper(I)]
;
_journal_coeditor_code           BI2279
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m489
_journal_paper_doi               10.1107/S160053680800442X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[K4 Cu2 (N C S)6 (C16 H24 O6)4]'
_chemical_formula_moiety         'C70 H96 Cu2 K4 N6 O24 S6'
_chemical_formula_sum            'C70 H96 Cu2 K4 N6 O24 S6'
_chemical_formula_weight         1881.36
_chemical_name_systematic
;
bis(μ-benzene-18-crown-6)-3κ⁶O:4\kO;4κ⁶O:3\kO-bis(benzene-18-crown-6)-
1κ⁶O,6κ⁶O-tetra-μ-thiocyanato-
1:2κ²S:N;2:3κ²N:S;4:5κ²S:N;5:6κ²N:S-dithiocyanato-
2\kN,5\kN-2,5-dicopper(I)-1,3,4,6-tetrapotassium(I)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.015(6)
_cell_angle_beta                 97.167(6)
_cell_angle_gamma                105.558(6)
_cell_formula_units_Z            1
_cell_length_a                   9.702(3)
_cell_length_b                   13.119(4)
_cell_length_c                   17.968(6)
_cell_measurement_reflns_used    1026
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      18.997
_cell_measurement_theta_min      2.288
_cell_volume                     2182.8(12)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_sigmaI/netI    0.2386
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11606
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.93
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_T_max  0.8702
_exptl_absorpt_correction_T_min  0.6685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.341
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.848
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         7633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.848
_refine_ls_R_factor_all          0.2161
_refine_ls_R_factor_gt           0.0621
_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)+(0.0464P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1601
_reflns_number_gt                2441
_reflns_number_total             7633
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bi2279.cif
_cod_data_source_block           I
_cod_original_cell_volume        2182.9(12)
_cod_database_code               2217724
_cod_database_fobs_code          2217724
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Cu Cu1 -0.10846(12) -0.10295(8) 0.25933(6) 0.0631(4) Uani d . 1
K K1 0.35951(18) -0.15952(12) 0.48793(9) 0.0492(5) Uani d . 1
K K2 -0.03041(19) 0.27283(12) 0.09562(10) 0.0566(5) Uani d . 1
N N1 -0.0459(8) -0.1929(6) 0.3274(4) 0.072(2) Uani d . 1
N N2 0.0190(8) 0.0283(5) 0.2376(4) 0.066(2) Uani d . 1
N N3 -0.2976(8) -0.1432(5) 0.2030(4) 0.065(2) Uani d . 1
O O1 0.4114(6) -0.3250(4) 0.5657(3) 0.0529(14) Uani d . 1
O O2 0.4960(5) -0.2967(4) 0.4361(3) 0.0490(14) Uani d . 1
O O3 0.4511(5) -0.1319(4) 0.3487(3) 0.0501(14) Uani d . 1
O O4 0.3773(5) 0.0397(4) 0.4201(3) 0.0502(14) Uani d . 1
O O5 0.1858(5) -0.0452(4) 0.5271(3) 0.0542(14) Uani d . 1
O O6 0.2402(5) -0.2078(4) 0.6189(3) 0.0523(14) Uani d . 1
O O7 -0.2852(5) 0.2777(4) 0.1540(3) 0.0526(15) Uani d . 1
O O8 -0.0563(6) 0.4250(4) 0.1980(3) 0.0598(15) Uani d . 1
O O9 0.1587(6) 0.4733(4) 0.1018(3) 0.0632(16) Uani d . 1
O O10 0.1230(6) 0.3411(4) -0.0244(3) 0.0571(15) Uani d . 1
O O11 -0.0473(6) 0.1308(4) -0.0203(3) 0.0626(16) Uani d . 1
O O12 -0.2782(6) 0.1135(4) 0.0589(3) 0.0632(16) Uani d . 1
S S1 0.0692(3) -0.34102(19) 0.40627(13) 0.0706(7) Uani d . 1
S S2 0.2182(3) 0.21181(19) 0.20496(16) 0.0946(9) Uani d . 1
S S3 -0.5419(3) -0.21268(18) 0.09955(14) 0.0814(8) Uani d . 1
C C1 0.5322(8) -0.3583(6) 0.5560(5) 0.043(2) Uani d . 1
C C2 0.6081(10) -0.4018(6) 0.6090(5) 0.064(2) Uani d . 1
H H2 0.5798 -0.4109 0.6566 0.077 Uiso calc R 1
C C3 0.7264(10) -0.4328(7) 0.5929(6) 0.075(3) Uani d . 1
H H3 0.7771 -0.4632 0.6294 0.090 Uiso calc R 1
C C4 0.7697(10) -0.4188(7) 0.5231(6) 0.075(3) Uani d . 1
H H4 0.8489 -0.4403 0.5117 0.090 Uiso calc R 1
C C5 0.6951(9) -0.3726(6) 0.4703(5) 0.058(2) Uani d . 1
H H5 0.7252 -0.3617 0.4232 0.069 Uiso calc R 1
C C6 0.5774(9) -0.3425(6) 0.4857(5) 0.045(2) Uani d . 1
C C7 0.5258(9) -0.2889(6) 0.3594(4) 0.057(2) Uani d . 1
H H7A 0.5144 -0.3588 0.3367 0.069 Uiso calc R 1
H H7B 0.6241 -0.2467 0.3577 0.069 Uiso calc R 1
C C8 0.4219(9) -0.2380(6) 0.3185(4) 0.058(2) Uani d . 1
H H8A 0.4317 -0.2378 0.2654 0.070 Uiso calc R 1
H H8B 0.3239 -0.2771 0.3240 0.070 Uiso calc R 1
C C9 0.3642(8) -0.0726(6) 0.3085(4) 0.057(2) Uani d . 1
H H9A 0.2627 -0.1046 0.3116 0.069 Uiso calc R 1
H H9B 0.3783 -0.0711 0.2560 0.069 Uiso calc R 1
C C10 0.4111(8) 0.0383(6) 0.3445(5) 0.062(2) Uani d . 1
H H10A 0.5144 0.0669 0.3450 0.075 Uiso calc R 1
H H10B 0.3632 0.0832 0.3150 0.075 Uiso calc R 1
C C11 0.2444(8) 0.0633(6) 0.4253(5) 0.058(2) Uani d . 1
H H11A 0.1666 0.0118 0.3945 0.069 Uiso calc R 1
H H11B 0.2482 0.1329 0.4068 0.069 Uiso calc R 1
C C12 0.2161(9) 0.0610(6) 0.5048(5) 0.062(2) Uani d . 1
H H12A 0.2999 0.1046 0.5368 0.074 Uiso calc R 1
H H12B 0.1346 0.0890 0.5099 0.074 Uiso calc R 1
C C13 0.1522(8) -0.0568(6) 0.6012(5) 0.062(2) Uani d . 1
H H13A 0.0718 -0.0280 0.6070 0.074 Uiso calc R 1
H H13B 0.2346 -0.0182 0.6363 0.074 Uiso calc R 1
C C14 0.1140(8) -0.1704(6) 0.6171(4) 0.061(2) Uani d . 1
H H14A 0.0774 -0.1800 0.6651 0.073 Uiso calc R 1
H H14B 0.0392 -0.2105 0.5785 0.073 Uiso calc R 1
C C15 0.2126(9) -0.3179(6) 0.6263(4) 0.062(2) Uani d . 1
H H15A 0.1494 -0.3554 0.5825 0.075 Uiso calc R 1
H H15B 0.1647 -0.3378 0.6702 0.075 Uiso calc R 1
C C16 0.3524(9) -0.3477(6) 0.6340(4) 0.057(2) Uani d . 1
H H16A 0.4185 -0.3072 0.6758 0.068 Uiso calc R 1
H H16B 0.3357 -0.4225 0.6429 0.068 Uiso calc R 1
C C17 -0.3083(9) 0.3740(6) 0.1718(4) 0.041(2) Uani d . 1
C C18 -0.4398(9) 0.3943(6) 0.1667(4) 0.053(2) Uani d . 1
H H18 -0.5230 0.3411 0.1492 0.063 Uiso calc R 1
C C19 -0.4496(10) 0.4936(8) 0.1874(4) 0.062(2) Uani d . 1
H H19 -0.5392 0.5072 0.1850 0.074 Uiso calc R 1
C C20 -0.3253(11) 0.5724(6) 0.2114(4) 0.063(3) Uani d . 1
H H20 -0.3319 0.6394 0.2252 0.075 Uiso calc R 1
C C21 -0.1925(9) 0.5539(6) 0.2154(4) 0.055(2) Uani d . 1
H H21 -0.1096 0.6082 0.2316 0.066 Uiso calc R 1
C C22 -0.1822(8) 0.4550(6) 0.1955(4) 0.041(2) Uani d . 1
C C23 0.0801(9) 0.5023(7) 0.2165(5) 0.073(3) Uani d . 1
H H23A 0.1502 0.4686 0.2405 0.087 Uiso calc R 1
H H23B 0.0705 0.5561 0.2517 0.087 Uiso calc R 1
C C24 0.1317(9) 0.5524(6) 0.1490(5) 0.078(3) Uani d . 1
H H24A 0.0596 0.5825 0.1228 0.093 Uiso calc R 1
H H24B 0.2197 0.6089 0.1629 0.093 Uiso calc R 1
C C25 0.2142(9) 0.5112(6) 0.0356(5) 0.072(3) Uani d . 1
H H25A 0.3008 0.5694 0.0479 0.086 Uiso calc R 1
H H25B 0.1436 0.5367 0.0037 0.086 Uiso calc R 1
C C26 0.2478(9) 0.4232(7) -0.0036(4) 0.069(3) Uani d . 1
H H26A 0.2912 0.4483 -0.0479 0.083 Uiso calc R 1
H H26B 0.3167 0.3973 0.0292 0.083 Uiso calc R 1
C C27 0.1488(10) 0.2524(6) -0.0615(5) 0.086(3) Uani d . 1
H H27A 0.2114 0.2218 -0.0279 0.104 Uiso calc R 1
H H27B 0.1961 0.2747 -0.1053 0.104 Uiso calc R 1
C C28 0.0099(11) 0.1736(6) -0.0844(5) 0.077(3) Uani d . 1
H H28A -0.0567 0.2067 -0.1127 0.093 Uiso calc R 1
H H28B 0.0234 0.1176 -0.1163 0.093 Uiso calc R 1
C C29 -0.1779(10) 0.0482(6) -0.0361(5) 0.071(3) Uani d . 1
H H29A -0.1581 -0.0139 -0.0576 0.085 Uiso calc R 1
H H29B -0.2448 0.0707 -0.0725 0.085 Uiso calc R 1
C C30 -0.2434(9) 0.0212(6) 0.0333(5) 0.075(3) Uani d . 1
H H30A -0.3298 -0.0376 0.0232 0.089 Uiso calc R 1
H H30B -0.1759 0.0014 0.0710 0.089 Uiso calc R 1
C C31 -0.3593(9) 0.0944(6) 0.1204(5) 0.072(3) Uani d . 1
H H31A -0.2996 0.0822 0.1649 0.087 Uiso calc R 1
H H31B -0.4414 0.0327 0.1088 0.087 Uiso calc R 1
C C32 -0.4091(9) 0.1910(5) 0.1331(5) 0.073(3) Uani d . 1
H H32A -0.4644 0.2052 0.0875 0.088 Uiso calc R 1
H H32B -0.4704 0.1802 0.1726 0.088 Uiso calc R 1
C C33 0.0053(8) -0.2538(7) 0.3610(4) 0.050(2) Uani d . 1
C C34 0.1016(9) 0.1047(7) 0.2239(4) 0.055(2) Uani d . 1
C C35 -0.3980(10) -0.1725(6) 0.1608(5) 0.054(2) Uani d . 1
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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Cu1 N2 . . 121.2(3) y
N1 Cu1 N3 . . 121.5(3) y
N2 Cu1 N3 . . 117.1(3) y
O5 K1 O2 . . 170.74(16) ?
O5 K1 O1 . . 123.77(17) ?
O2 K1 O1 . . 56.17(15) ?
O5 K1 O3 . . 117.82(17) ?
O2 K1 O3 . . 61.31(15) ?
O1 K1 O3 . . 117.47(16) ?
O5 K1 O6 . . 62.87(16) ?
O2 K1 O6 . . 116.73(16) ?
O1 K1 O6 . . 60.98(15) ?
O3 K1 O6 . . 172.87(16) ?
O5 K1 O4 . . 62.10(16) ?
O2 K1 O4 . . 120.45(16) ?
O1 K1 O4 . . 165.95(16) ?
O3 K1 O4 . . 61.15(15) ?
O6 K1 O4 . . 122.24(16) ?
O5 K1 O4 . 2_656 97.66(15) ?
O2 K1 O4 . 2_656 91.54(15) ?
O1 K1 O4 . 2_656 83.25(14) ?
O3 K1 O4 . 2_656 98.96(15) ?
O6 K1 O4 . 2_656 87.85(15) ?
O4 K1 O4 . 2_656 83.24(15) ?
O5 K1 S1 . . 88.66(12) ?
O2 K1 S1 . . 82.11(12) ?
O1 K1 S1 . . 83.85(12) ?
O3 K1 S1 . . 87.91(12) ?
O6 K1 S1 . . 85.01(12) ?
O4 K1 S1 . . 109.70(12) ?
O4 K1 S1 2_656 . 167.06(11) ?
O12 K2 O11 . . 60.81(17) ?
O12 K2 O9 . . 158.87(17) ?
O11 K2 O9 . . 120.39(18) ?
O12 K2 O8 . . 113.47(17) ?
O11 K2 O8 . . 169.50(18) ?
O9 K2 O8 . . 61.31(15) ?
O12 K2 O10 . . 114.86(17) ?
O11 K2 O10 . . 61.28(16) ?
O9 K2 O10 . . 59.47(15) ?
O8 K2 O10 . . 118.10(16) ?
O12 K2 O7 . . 59.33(15) ?
O11 K2 O7 . . 118.88(17) ?
O9 K2 O7 . . 111.00(15) ?
O8 K2 O7 . . 54.23(15) ?
O10 K2 O7 . . 141.73(16) ?
O12 K2 S2 . . 115.35(13) ?
O11 K2 S2 . . 97.40(13) ?
O9 K2 S2 . . 85.75(13) ?
O8 K2 S2 . . 93.05(14) ?
O10 K2 S2 . . 99.01(13) ?
O7 K2 S2 . . 117.94(13) ?
C33 N1 Cu1 . . 168.9(7) ?
C34 N2 Cu1 . . 176.3(7) ?
C35 N3 Cu1 . . 168.5(8) ?
C1 O1 C16 . . 117.6(6) ?
C1 O1 K1 . . 119.3(4) ?
C16 O1 K1 . . 118.6(4) ?
C6 O2 C7 . . 118.6(6) ?
C6 O2 K1 . . 119.9(4) ?
C7 O2 K1 . . 117.4(4) ?
C8 O3 C9 . . 113.0(6) ?
C8 O3 K1 . . 102.9(4) ?
C9 O3 K1 . . 106.0(4) ?
C11 O4 C10 . . 113.2(6) ?
C11 O4 K1 . . 106.6(4) ?
C10 O4 K1 . . 112.5(4) ?
C11 O4 K1 . 2_656 120.6(4) ?
C10 O4 K1 . 2_656 106.1(4) ?
K1 O4 K1 . 2_656 96.76(15) ?
C13 O5 C12 . . 113.7(6) ?
C13 O5 K1 . . 114.9(4) ?
C12 O5 K1 . . 116.6(4) ?
C15 O6 C14 . . 113.6(6) ?
C15 O6 K1 . . 108.0(4) ?
C14 O6 K1 . . 109.3(4) ?
C17 O7 C32 . . 117.2(6) ?
C17 O7 K2 . . 119.5(4) ?
C32 O7 K2 . . 117.2(4) ?
C22 O8 C23 . . 119.9(6) ?
C22 O8 K2 . . 120.9(4) ?
C23 O8 K2 . . 109.5(4) ?
C25 O9 C24 . . 114.4(6) ?
C25 O9 K2 . . 118.5(4) ?
C24 O9 K2 . . 116.9(4) ?
C26 O10 C27 . . 113.3(6) ?
C26 O10 K2 . . 113.1(4) ?
C27 O10 K2 . . 109.5(4) ?
C28 O11 C29 . . 114.1(7) ?
C28 O11 K2 . . 115.8(4) ?
C29 O11 K2 . . 116.8(4) ?
C31 O12 C30 . . 112.4(6) ?
C31 O12 K2 . . 110.9(4) ?
C30 O12 K2 . . 109.4(4) ?
C33 S1 K1 . . 93.0(3) ?
C34 S2 K2 . . 89.6(3) ?
C2 C1 O1 . . 125.6(8) ?
C2 C1 C6 . . 119.3(8) ?
O1 C1 C6 . . 115.1(7) ?
C1 C2 C3 . . 120.6(9) ?
C1 C2 H2 . . 119.7 ?
C3 C2 H2 . . 119.7 ?
C4 C3 C2 . . 120.1(9) ?
C4 C3 H3 . . 120.0 ?
C2 C3 H3 . . 120.0 ?
C5 C4 C3 . . 119.2(9) ?
C5 C4 H4 . . 120.4 ?
C3 C4 H4 . . 120.4 ?
C6 C5 C4 . . 121.0(9) ?
C6 C5 H5 . . 119.5 ?
C4 C5 H5 . . 119.5 ?
C5 C6 O2 . . 124.8(8) ?
C5 C6 C1 . . 119.8(8) ?
O2 C6 C1 . . 115.4(7) ?
O2 C7 C8 . . 107.3(6) ?
O2 C7 H7A . . 110.2 ?
C8 C7 H7A . . 110.2 ?
O2 C7 H7B . . 110.2 ?
C8 C7 H7B . . 110.2 ?
H7A C7 H7B . . 108.5 ?
O3 C8 C7 . . 108.7(7) ?
O3 C8 H8A . . 110.0 ?
C7 C8 H8A . . 110.0 ?
O3 C8 H8B . . 110.0 ?
C7 C8 H8B . . 110.0 ?
H8A C8 H8B . . 108.3 ?
O3 C9 C10 . . 107.0(6) ?
O3 C9 H9A . . 110.3 ?
C10 C9 H9A . . 110.3 ?
O3 C9 H9B . . 110.3 ?
C10 C9 H9B . . 110.3 ?
H9A C9 H9B . . 108.6 ?
O4 C10 C9 . . 111.5(6) ?
O4 C10 H10A . . 109.3 ?
C9 C10 H10A . . 109.3 ?
O4 C10 H10B . . 109.3 ?
C9 C10 H10B . . 109.3 ?
H10A C10 H10B . . 108.0 ?
O4 C11 C12 . . 109.8(6) ?
O4 C11 H11A . . 109.7 ?
C12 C11 H11A . . 109.7 ?
O4 C11 H11B . . 109.7 ?
C12 C11 H11B . . 109.7 ?
H11A C11 H11B . . 108.2 ?
O5 C12 C11 . . 109.1(6) ?
O5 C12 H12A . . 109.9 ?
C11 C12 H12A . . 109.9 ?
O5 C12 H12B . . 109.9 ?
C11 C12 H12B . . 109.9 ?
H12A C12 H12B . . 108.3 ?
O5 C13 C14 . . 109.4(6) ?
O5 C13 H13A . . 109.8 ?
C14 C13 H13A . . 109.8 ?
O5 C13 H13B . . 109.8 ?
C14 C13 H13B . . 109.8 ?
H13A C13 H13B . . 108.2 ?
O6 C14 C13 . . 109.0(6) ?
O6 C14 H14A . . 109.9 ?
C13 C14 H14A . . 109.9 ?
O6 C14 H14B . . 109.9 ?
C13 C14 H14B . . 109.9 ?
H14A C14 H14B . . 108.3 ?
O6 C15 C16 . . 109.4(6) ?
O6 C15 H15A . . 109.8 ?
C16 C15 H15A . . 109.8 ?
O6 C15 H15B . . 109.8 ?
C16 C15 H15B . . 109.8 ?
H15A C15 H15B . . 108.2 ?
O1 C16 C15 . . 107.2(6) ?
O1 C16 H16A . . 110.3 ?
C15 C16 H16A . . 110.3 ?
O1 C16 H16B . . 110.3 ?
C15 C16 H16B . . 110.3 ?
H16A C16 H16B . . 108.5 ?
C18 C17 O7 . . 125.4(7) ?
C18 C17 C22 . . 120.1(7) ?
O7 C17 C22 . . 114.5(7) ?
C17 C18 C19 . . 120.2(8) ?
C17 C18 H18 . . 119.9 ?
C19 C18 H18 . . 119.9 ?
C20 C19 C18 . . 119.3(8) ?
C20 C19 H19 . . 120.3 ?
C18 C19 H19 . . 120.3 ?
C21 C20 C19 . . 121.3(8) ?
C21 C20 H20 . . 119.4 ?
C19 C20 H20 . . 119.4 ?
C20 C21 C22 . . 119.7(8) ?
C20 C21 H21 . . 120.2 ?
C22 C21 H21 . . 120.2 ?
C21 C22 O8 . . 125.8(7) ?
C21 C22 C17 . . 119.5(7) ?
O8 C22 C17 . . 114.7(7) ?
O8 C23 C24 . . 111.1(7) ?
O8 C23 H23A . . 109.4 ?
C24 C23 H23A . . 109.4 ?
O8 C23 H23B . . 109.4 ?
C24 C23 H23B . . 109.4 ?
H23A C23 H23B . . 108.0 ?
O9 C24 C23 . . 108.1(7) ?
O9 C24 H24A . . 110.1 ?
C23 C24 H24A . . 110.1 ?
O9 C24 H24B . . 110.1 ?
C23 C24 H24B . . 110.1 ?
H24A C24 H24B . . 108.4 ?
O9 C25 C26 . . 107.9(7) ?
O9 C25 H25A . . 110.1 ?
C26 C25 H25A . . 110.1 ?
O9 C25 H25B . . 110.1 ?
C26 C25 H25B . . 110.1 ?
H25A C25 H25B . . 108.4 ?
O10 C26 C25 . . 110.6(7) ?
O10 C26 H26A . . 109.5 ?
C25 C26 H26A . . 109.5 ?
O10 C26 H26B . . 109.5 ?
C25 C26 H26B . . 109.5 ?
H26A C26 H26B . . 108.1 ?
O10 C27 C28 . . 108.6(7) ?
O10 C27 H27A . . 110.0 ?
C28 C27 H27A . . 110.0 ?
O10 C27 H27B . . 110.0 ?
C28 C27 H27B . . 110.0 ?
H27A C27 H27B . . 108.3 ?
O11 C28 C27 . . 109.4(8) ?
O11 C28 H28A . . 109.8 ?
C27 C28 H28A . . 109.8 ?
O11 C28 H28B . . 109.8 ?
C27 C28 H28B . . 109.8 ?
H28A C28 H28B . . 108.3 ?
O11 C29 C30 . . 110.3(7) ?
O11 C29 H29A . . 109.6 ?
C30 C29 H29A . . 109.6 ?
O11 C29 H29B . . 109.6 ?
C30 C29 H29B . . 109.6 ?
H29A C29 H29B . . 108.1 ?
O12 C30 C29 . . 106.5(7) ?
O12 C30 H30A . . 110.4 ?
C29 C30 H30A . . 110.4 ?
O12 C30 H30B . . 110.4 ?
C29 C30 H30B . . 110.4 ?
H30A C30 H30B . . 108.6 ?
O12 C31 C32 . . 106.8(6) ?
O12 C31 H31A . . 110.4 ?
C32 C31 H31A . . 110.4 ?
O12 C31 H31B . . 110.4 ?
C32 C31 H31B . . 110.4 ?
H31A C31 H31B . . 108.6 ?
O7 C32 C31 . . 108.1(7) ?
O7 C32 H32A . . 110.1 ?
C31 C32 H32A . . 110.1 ?
O7 C32 H32B . . 110.1 ?
C31 C32 H32B . . 110.1 ?
H32A C32 H32B . . 108.4 ?
N1 C33 S1 . . 177.6(8) ?
N2 C34 S2 . . 179.7(10) ?
N3 C35 S3 . . 179.0(9) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N1 . 1.873(8) y
Cu1 N2 . 1.910(7) y
Cu1 N3 . 1.915(7) y
K1 O5 . 2.683(5) y
K1 O2 . 2.718(5) y
K1 O1 . 2.727(5) y
K1 O3 . 2.756(5) y
K1 O6 . 2.761(5) y
K1 O4 . 2.875(5) y
K1 O4 2_656 2.903(5) y
K1 S1 . 3.317(3) y
K2 O12 . 2.729(5) y
K2 O11 . 2.730(5) y
K2 O9 . 2.765(5) y
K2 O8 . 2.773(5) y
K2 O10 . 2.797(5) y
K2 O7 . 2.819(5) y
K2 S2 . 3.198(3) y
N1 C33 . 1.185(9) ?
N2 C34 . 1.155(8) ?
N3 C35 . 1.129(9) ?
O1 C1 . 1.384(8) ?
O1 C16 . 1.421(7) ?
O2 C6 . 1.370(8) ?
O2 C7 . 1.443(7) ?
O3 C8 . 1.426(7) ?
O3 C9 . 1.435(8) ?
O4 C11 . 1.419(8) ?
O4 C10 . 1.437(8) ?
O4 K1 2_656 2.903(5) ?
O5 C13 . 1.411(8) ?
O5 C12 . 1.420(8) ?
O6 C15 . 1.408(7) ?
O6 C14 . 1.433(8) ?
O7 C17 . 1.379(8) ?
O7 C32 . 1.421(8) ?
O8 C22 . 1.376(8) ?
O8 C23 . 1.431(8) ?
O9 C25 . 1.411(8) ?
O9 C24 . 1.427(8) ?
O10 C26 . 1.392(8) ?
O10 C27 . 1.425(8) ?
O11 C28 . 1.400(8) ?
O11 C29 . 1.422(8) ?
O12 C31 . 1.423(8) ?
O12 C30 . 1.425(7) ?
S1 C33 . 1.626(9) ?
S2 C34 . 1.622(9) ?
S3 C35 . 1.625(9) ?
C1 C2 . 1.359(10) ?
C1 C6 . 1.388(9) ?
C2 C3 . 1.377(10) ?
C2 H2 . 0.930 ?
C3 C4 . 1.372(11) ?
C3 H3 . 0.930 ?
C4 C5 . 1.369(10) ?
C4 H4 . 0.930 ?
C5 C6 . 1.361(9) ?
C5 H5 . 0.930 ?
C7 C8 . 1.483(9) ?
C7 H7A . 0.970 ?
C7 H7B . 0.970 ?
C8 H8A . 0.970 ?
C8 H8B . 0.970 ?
C9 C10 . 1.510(9) ?
C9 H9A . 0.970 ?
C9 H9B . 0.970 ?
C10 H10A . 0.970 ?
C10 H10B . 0.970 ?
C11 C12 . 1.489(9) ?
C11 H11A . 0.970 ?
C11 H11B . 0.970 ?
C12 H12A . 0.970 ?
C12 H12B . 0.970 ?
C13 C14 . 1.479(9) ?
C13 H13A . 0.970 ?
C13 H13B . 0.970 ?
C14 H14A . 0.970 ?
C14 H14B . 0.970 ?
C15 C16 . 1.501(9) ?
C15 H15A . 0.970 ?
C15 H15B . 0.970 ?
C16 H16A . 0.970 ?
C16 H16B . 0.970 ?
C17 C18 . 1.364(9) ?
C17 C22 . 1.402(9) ?
C18 C19 . 1.379(9) ?
C18 H18 . 0.930 ?
C19 C20 . 1.376(10) ?
C19 H19 . 0.930 ?
C20 C21 . 1.367(10) ?
C20 H20 . 0.930 ?
C21 C22 . 1.373(9) ?
C21 H21 . 0.930 ?
C23 C24 . 1.468(10) ?
C23 H23A . 0.970 ?
C23 H23B . 0.970 ?
C24 H24A . 0.970 ?
C24 H24B . 0.970 ?
C25 C26 . 1.470(9) ?
C25 H25A . 0.970 ?
C25 H25B . 0.970 ?
C26 H26A . 0.970 ?
C26 H26B . 0.970 ?
C27 C28 . 1.468(11) ?
C27 H27A . 0.970 ?
C27 H27B . 0.970 ?
C28 H28A . 0.970 ?
C28 H28B . 0.970 ?
C29 C30 . 1.476(10) ?
C29 H29A . 0.970 ?
C29 H29B . 0.970 ?
C30 H30A . 0.970 ?
C30 H30B . 0.970 ?
C31 C32 . 1.495(9) ?
C31 H31A . 0.970 ?
C31 H31B . 0.970 ?
C32 H32A . 0.970 ?
C32 H32B . 0.970 ?
