#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:22:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179243 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/63/4316379.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_4316379
loop_
_publ_author_name
'Joaquín Sanchiz'
'Jorge Pasán'
'Oscar Fabelo'
'Francesc Lloret'
'Miguel Julve'
'Catalina Ruiz-Pérez'
_publ_contact_author_address
;
 Laboratorio de Rayos X y Materiales Moleculares
 Dpto. Física Fundamental II. Facultad de Física
 Universidad de La Laguna
 E-38204. La Laguna. Tenerife
 Spain
;
_publ_contact_author_email       caruiz@ull.es
_publ_contact_author_name        'Professor Catalina Ruiz-Pérez'
_publ_section_title
;
 [Cu3(Hmesox)3]3-: a Precursor for the Rational Design of Chiral
 Molecule-Based Magnets (H4mesox = 2-dihydroxymalonic acid)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7880
_journal_page_last               7889
_journal_paper_doi               10.1021/ic100786j
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C9 H13 Cu3 K3 O23'
_chemical_formula_weight         797.03
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                90.0
_cell_angle_beta                 94.315(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.8804(10)
_cell_length_b                   24.870(4)
_cell_length_c                   10.8961(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2129.4(4)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    CRYSTALMAKER
_computing_publication_material  'PARST97 (Nardelli, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12804
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         4.50
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    3.671
_exptl_absorpt_correction_T_max  0.527
_exptl_absorpt_correction_T_min  0.384
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    2.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prisms
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.558
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         4634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0340
_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)+(0.0363P)²+4.6580P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0833
_reflns_number_gt                3950
_reflns_number_total             4634
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100786j_si_001_1.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4316379
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.6328(4) 0.39385(12) -0.2156(3) 0.0132(7) Uani 1 1 d . . .
C2 C 0.4483(4) 0.41596(12) -0.2109(3) 0.0111(6) Uani 1 1 d . . .
C3 C 0.4437(5) 0.47769(13) -0.2291(3) 0.0145(7) Uani 1 1 d . . .
C4 C 0.0833(4) 0.50980(13) 0.1314(3) 0.0123(7) Uani 1 1 d . . .
C5 C 0.0917(4) 0.45065(13) 0.1762(3) 0.0128(7) Uani 1 1 d . . .
C6 C 0.1529(5) 0.44499(13) 0.3145(3) 0.0160(7) Uani 1 1 d . . .
C7 C 0.3257(5) 0.25120(13) 0.2351(3) 0.0155(7) Uani 1 1 d . . .
C8 C 0.3401(4) 0.25790(12) 0.0949(3) 0.0130(7) Uani 1 1 d . . .
C9 C 0.5202(5) 0.23842(13) 0.0624(3) 0.0182(7) Uani 1 1 d . . .
Cu1 Cu 0.28200(6) 0.358463(15) 0.20020(4) 0.01500(11) Uani 1 1 d . . .
Cu2 Cu 0.30731(5) 0.463261(15) -0.01250(3) 0.01215(10) Uani 1 1 d . . .
Cu3 Cu 0.49933(6) 0.338820(16) -0.03197(4) 0.01548(11) Uani 1 1 d . . .
O1 O 0.6790(3) 0.35973(10) -0.1313(2) 0.0189(5) Uani 1 1 d . . .
O2 O 0.7199(3) 0.40844(10) -0.2975(2) 0.0194(5) Uani 1 1 d . . .
O1W O 0.5632(4) 0.38562(10) 0.1790(3) 0.0296(6) Uani 1 1 d . . .
O3 O 0.4189(3) 0.50545(9) -0.1321(2) 0.0141(5) Uani 1 1 d . . .
O2W O 0.8556(7) 0.23743(19) -0.1359(5) 0.0810(14) Uani 1 1 d . . .
O4 O 0.4618(4) 0.49692(10) -0.3303(2) 0.0311(7) Uani 1 1 d . . .
O3W O 0.8200(5) 0.37373(17) 0.3853(3) 0.0556(10) Uani 1 1 d . . .
O5 O 0.3846(3) 0.40227(8) -0.0989(2) 0.0131(5) Uani 1 1 d . . .
O4W O -0.0684(4) 0.19130(14) 0.1607(3) 0.0451(8) Uani 1 1 d . . .
O6 O 0.3452(3) 0.39480(11) -0.3111(2) 0.0159(5) Uani 1 1 d . . .
O5W O 0.070(2) 0.6813(9) -0.1199(17) 0.344(9) Uani 1 1 d . . .
O7 O -0.0299(3) 0.53955(9) 0.1642(2) 0.0168(5) Uani 1 1 d . . .
O8 O 0.1934(3) 0.52334(9) 0.0573(2) 0.0151(5) Uani 1 1 d . . .
O9 O 0.1186(4) 0.47843(11) 0.3907(2) 0.0292(7) Uani 1 1 d . . .
O10 O 0.2325(4) 0.40098(10) 0.3406(2) 0.0224(6) Uani 1 1 d . . .
O11 O 0.1977(3) 0.42073(9) 0.1056(2) 0.0148(5) Uani 1 1 d . . .
O12 O -0.0730(3) 0.42786(10) 0.1696(3) 0.0218(6) Uani 1 1 d . . .
O13 O 0.6152(3) 0.27393(10) 0.0189(3) 0.0256(6) Uani 1 1 d . . .
O14 O 0.5615(4) 0.19132(10) 0.0791(3) 0.0337(7) Uani 1 1 d . . .
O15 O 0.3161(3) 0.31188(8) 0.0618(2) 0.0123(5) Uani 1 1 d . . .
O16 O 0.3154(4) 0.29389(9) 0.2974(2) 0.0225(6) Uani 1 1 d . . .
O17 O 0.3241(4) 0.20578(9) 0.2800(2) 0.0260(6) Uani 1 1 d . . .
O18 O 0.2153(4) 0.22463(10) 0.0371(2) 0.0214(6) Uani 1 1 d . . .
K1 K -0.02192(11) 0.57581(3) 0.40393(7) 0.02297(18) Uani 1 1 d . . .
K2 K -0.04187(12) 0.65162(4) 0.10458(8) 0.0293(2) Uani 1 1 d . . .
K3 K 0.52959(12) 0.41790(4) -0.51353(7) 0.0264(2) Uani 1 1 d . . .
H1 H 0.240(7) 0.2212(19) -0.030(5) 0.035(14) Uiso 1 1 d . . .
H2 H -0.123(6) 0.4358(18) 0.108(4) 0.025(12) Uiso 1 1 d . . .
H3 H 0.340(6) 0.3687(18) -0.307(4) 0.022(13) 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'
Cu Cu 0.3201 1.2651 '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'
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
O2 C1 O1 125.1(3) . . ?
O2 C1 C2 119.7(3) . . ?
O1 C1 C2 115.2(3) . . ?
O2 C1 K3 49.14(17) . . ?
O1 C1 K3 148.1(2) . . ?
C2 C1 K3 79.00(16) . . ?
O5 C2 O6 111.2(3) . . ?
O5 C2 C3 110.3(3) . . ?
O6 C2 C3 105.3(3) . . ?
O5 C2 C1 109.9(2) . . ?
O6 C2 C1 109.1(3) . . ?
C3 C2 C1 111.0(3) . . ?
O5 C2 K3 162.9(2) . . ?
O6 C2 K3 52.85(15) . . ?
C3 C2 K3 82.32(17) . . ?
C1 C2 K3 74.31(16) . . ?
O4 C3 O3 124.5(3) . . ?
O4 C3 C2 120.1(3) . . ?
O3 C3 C2 115.5(3) . . ?
O7 C4 O8 124.5(3) . . ?
O7 C4 C5 119.6(3) . . ?
O8 C4 C5 115.8(3) . . ?
O11 C5 O12 110.2(3) . . ?
O11 C5 C4 110.3(3) . . ?
O12 C5 C4 110.4(3) . . ?
O11 C5 C6 109.4(3) . . ?
O12 C5 C6 103.3(3) . . ?
C4 C5 C6 113.2(3) . . ?
O9 C6 O10 124.1(3) . . ?
O9 C6 C5 122.0(3) . . ?
O10 C6 C5 113.8(3) . . ?
O9 C6 K1 51.88(18) . 3_566 ?
O10 C6 K1 81.05(19) . 3_566 ?
C5 C6 K1 143.9(2) . 3_566 ?
O9 C6 K3 89.4(2) . 1_556 ?
O10 C6 K3 47.76(17) . 1_556 ?
C5 C6 K3 137.3(2) . 1_556 ?
K1 C6 K3 77.56(7) 3_566 1_556 ?
O17 C7 O16 123.6(3) . . ?
O17 C7 C8 119.6(3) . . ?
O16 C7 C8 116.8(3) . . ?
O18 C8 O15 112.0(3) . . ?
O18 C8 C7 106.2(3) . . ?
O15 C8 C7 109.8(3) . . ?
O18 C8 C9 109.5(3) . . ?
O15 C8 C9 110.2(3) . . ?
C7 C8 C9 108.9(3) . . ?
O14 C9 O13 124.2(4) . . ?
O14 C9 C8 119.8(3) . . ?
O13 C9 C8 116.0(3) . . ?
O10 Cu1 O16 92.79(10) . . ?
O10 Cu1 O15 175.24(11) . . ?
O16 Cu1 O15 84.74(9) . . ?
O10 Cu1 O11 84.39(10) . . ?
O16 Cu1 O11 167.94(12) . . ?
O15 Cu1 O11 97.19(9) . . ?
O10 Cu1 O1W 99.78(11) . . ?
O16 Cu1 O1W 101.70(11) . . ?
O15 Cu1 O1W 84.72(10) . . ?
O11 Cu1 O1W 90.34(10) . . ?
O10 Cu1 K2 129.01(8) . 3_565 ?
O16 Cu1 K2 118.33(8) . 3_565 ?
O15 Cu1 K2 49.67(7) . 3_565 ?
O11 Cu1 K2 56.57(7) . 3_565 ?
O1W Cu1 K2 110.73(7) . 3_565 ?
O10 Cu1 K3 42.70(8) . 1_556 ?
O16 Cu1 K3 80.51(8) . 1_556 ?
O15 Cu1 K3 140.32(7) . 1_556 ?
O11 Cu1 K3 104.79(7) . 1_556 ?
O1W Cu1 K3 62.86(7) . 1_556 ?
K2 Cu1 K3 161.13(2) 3_565 1_556 ?
O5 Cu2 O11 93.96(9) . . ?
O5 Cu2 O8 170.16(10) . . ?
O11 Cu2 O8 85.19(10) . . ?
O5 Cu2 O3 85.44(9) . . ?
O11 Cu2 O3 179.39(10) . . ?
O8 Cu2 O3 95.42(10) . . ?
O5 Cu2 K2 55.81(7) . 3_565 ?
O11 Cu2 K2 58.26(7) . 3_565 ?
O8 Cu2 K2 116.24(8) . 3_565 ?
O3 Cu2 K2 121.41(7) . 3_565 ?
O13 Cu3 O1 92.05(11) . . ?
O13 Cu3 O5 174.68(11) . . ?
O1 Cu3 O5 84.83(10) . . ?
O13 Cu3 O15 85.09(10) . . ?
O1 Cu3 O15 175.25(10) . . ?
O5 Cu3 O15 97.72(10) . . ?
O13 Cu3 K2 124.09(9) . 3_565 ?
O1 Cu3 K2 128.37(8) . 3_565 ?
O5 Cu3 K2 55.78(7) . 3_565 ?
O15 Cu3 K2 51.37(7) . 3_565 ?
C1 O1 Cu3 113.7(2) . . ?
C1 O1 K2 111.4(2) . 3_665 ?
Cu3 O1 K2 133.56(11) . 3_665 ?
C1 O2 K3 110.9(2) . . ?
C1 O2 K1 154.4(2) . 3_665 ?
K3 O2 K1 93.51(8) . 3_665 ?
C3 O3 Cu2 111.5(2) . . ?
C3 O4 K3 151.7(2) . 3_664 ?
C3 O4 K3 113.6(2) . . ?
K3 O4 K3 94.78(8) 3_664 . ?
K3 O3W K1 86.38(11) 1_556 3_666 ?
C2 O5 Cu2 112.72(18) . . ?
C2 O5 Cu3 109.88(19) . . ?
Cu2 O5 Cu3 128.31(12) . . ?
C2 O5 K2 118.12(18) . 3_565 ?
Cu2 O5 K2 92.57(9) . 3_565 ?
Cu3 O5 K2 92.15(8) . 3_565 ?
K2 O4W K1 79.54(9) 2_545 2_545 ?
C2 O6 K1 130.1(2) . 3_565 ?
C2 O6 K3 103.36(19) . . ?
K1 O6 K3 100.16(8) 3_565 . ?
C4 O7 K1 120.3(2) . . ?
C4 O7 K2 122.1(2) . . ?
K1 O7 K2 83.95(7) . . ?
C4 O8 Cu2 113.9(2) . . ?
C6 O9 K1 140.3(2) . . ?
C6 O9 K1 107.8(2) . 3_566 ?
K1 O9 K1 104.92(9) . 3_566 ?
C6 O10 Cu1 114.7(2) . . ?
C6 O10 K3 112.1(2) . 1_556 ?
Cu1 O10 K3 109.11(12) . 1_556 ?
C6 O10 K1 77.04(19) . 3_566 ?
Cu1 O10 K1 152.41(13) . 3_566 ?
K3 O10 K1 87.00(7) 1_556 3_566 ?
C5 O11 Cu2 113.22(18) . . ?
C5 O11 Cu1 109.11(18) . . ?
Cu2 O11 Cu1 129.76(13) . . ?
C5 O11 K2 119.88(19) . 3_565 ?
Cu2 O11 K2 89.87(8) . 3_565 ?
Cu1 O11 K2 91.71(8) . 3_565 ?
C9 O13 Cu3 114.3(2) . . ?
C9 O14 K3 145.8(3) . 4_566 ?
C8 O15 Cu1 113.41(18) . . ?
C8 O15 Cu3 112.0(2) . . ?
Cu1 O15 Cu3 110.74(11) . . ?
C8 O15 K2 123.26(19) . 3_565 ?
Cu1 O15 K2 99.28(9) . 3_565 ?
Cu3 O15 K2 96.48(8) . 3_565 ?
C7 O16 Cu1 114.5(2) . . ?
C7 O17 K2 128.1(3) . 2_545 ?
O9 K1 O2 74.41(9) . 3_665 ?
O9 K1 O7 68.45(7) . . ?
O2 K1 O7 66.84(8) 3_665 . ?
O9 K1 O6 126.41(9) . 3_565 ?
O2 K1 O6 127.56(8) 3_665 3_565 ?
O7 K1 O6 77.61(8) . 3_565 ?
O9 K1 O9 75.08(9) . 3_566 ?
O2 K1 O9 135.17(9) 3_665 3_566 ?
O7 K1 O9 128.17(8) . 3_566 ?
O6 K1 O9 97.03(9) 3_565 3_566 ?
O9 K1 O3W 102.98(10) . 3_666 ?
O2 K1 O3W 80.56(9) 3_665 3_666 ?
O7 K1 O3W 147.38(10) . 3_666 ?
O6 K1 O3W 126.55(10) 3_565 3_666 ?
O9 K1 O3W 75.22(10) 3_566 3_666 ?
O9 K1 O4W 137.33(10) . 2 ?
O2 K1 O4W 62.94(8) 3_665 2 ?
O7 K1 O4W 94.48(8) . 2 ?
O6 K1 O4W 83.78(9) 3_565 2 ?
O9 K1 O4W 136.68(9) 3_566 2 ?
O3W K1 O4W 70.14(10) 3_666 2 ?
O9 K1 C6 93.85(8) . 3_566 ?
O2 K1 C6 138.04(8) 3_665 3_566 ?
O7 K1 C6 146.08(8) . 3_566 ?
O6 K1 C6 92.11(9) 3_565 3_566 ?
O9 K1 C6 20.27(8) 3_566 3_566 ?
O3W K1 C6 62.70(9) 3_666 3_566 ?
O4W K1 C6 116.71(9) 2 3_566 ?
O9 K1 O10 115.38(7) . 3_566 ?
O2 K1 O10 144.33(8) 3_665 3_566 ?
O7 K1 O10 148.62(8) . 3_566 ?
O6 K1 O10 76.21(7) 3_565 3_566 ?
O9 K1 O10 40.45(7) 3_566 3_566 ?
O3W K1 O10 63.95(9) 3_666 3_566 ?
O4W K1 O10 99.54(8) 2 3_566 ?
C6 K1 O10 21.91(7) 3_566 3_566 ?
O9 K1 K2 113.46(6) . . ?
O2 K1 K2 62.89(6) 3_665 . ?
O7 K1 K2 49.18(5) . . ?
O6 K1 K2 64.74(6) 3_565 . ?
O9 K1 K2 161.68(7) 3_566 . ?
O3W K1 K2 116.33(8) 3_666 . ?
O4W K1 K2 47.45(6) 2 . ?
C6 K1 K2 151.18(7) 3_566 . ?
O10 K1 K2 129.40(5) 3_566 . ?
O9 K1 K3 69.68(7) . 3_665 ?
O2 K1 K3 42.77(5) 3_665 3_665 ?
O7 K1 K3 104.45(6) . 3_665 ?
O6 K1 K3 161.81(6) 3_565 3_665 ?
O9 K1 K3 95.63(7) 3_566 3_665 ?
O3W K1 K3 45.38(8) 3_666 3_665 ?
O4W K1 K3 78.05(7) 2 3_665 ?
C6 K1 K3 95.28(7) 3_566 3_665 ?
O10 K1 K3 105.84(5) 3_566 3_665 ?
K2 K1 K3 102.53(3) . 3_665 ?
O9 K1 K3 116.75(7) . 3_565 ?
O2 K1 K3 166.42(6) 3_665 3_565 ?
O7 K1 K3 108.79(6) . 3_565 ?
O6 K1 K3 40.12(6) 3_565 3_565 ?
O9 K1 K3 58.02(6) 3_566 3_565 ?
O3W K1 K3 103.13(8) 3_666 3_565 ?
O4W K1 K3 105.66(7) 2 3_565 ?
C6 K1 K3 52.32(6) 3_566 3_565 ?
O10 K1 K3 40.31(5) 3_566 3_565 ?
K2 K1 K3 104.22(3) . 3_565 ?
K3 K1 K3 146.05(3) 3_665 3_565 ?
O5W K2 O4W 127.9(4) . 2 ?
O5W K2 O7 117.0(4) . . ?
O4W K2 O7 97.62(9) 2 . ?
O5W K2 O15 68.3(4) . 3_565 ?
O4W K2 O15 129.10(9) 2 3_565 ?
O7 K2 O15 117.58(7) . 3_565 ?
O5W K2 O1 74.6(4) . 3_665 ?
O4W K2 O1 72.84(9) 2 3_665 ?
O7 K2 O1 82.27(7) . 3_665 ?
O15 K2 O1 142.71(7) 3_565 3_665 ?
O5W K2 O17 123.7(4) . 2 ?
O4W K2 O17 69.23(9) 2 2 ?
O7 K2 O17 111.08(8) . 2 ?
O15 K2 O17 64.47(7) 3_565 2 ?
O1 K2 O17 141.02(8) 3_665 2 ?
O5W K2 O5 116.5(4) . 3_565 ?
O4W K2 O5 112.93(9) 2 3_565 ?
O7 K2 O5 65.50(7) . 3_565 ?
O15 K2 O5 59.66(6) 3_565 3_565 ?
O1 K2 O5 147.62(7) 3_665 3_565 ?
O17 K2 O5 60.65(7) 2 3_565 ?
O5W K2 O11 68.6(4) . 3_565 ?
O4W K2 O11 162.58(10) 2 3_565 ?
O7 K2 O11 66.78(6) . 3_565 ?
O15 K2 O11 58.44(6) 3_565 3_565 ?
O1 K2 O11 110.82(7) 3_665 3_565 ?
O17 K2 O11 108.06(8) 2 3_565 ?
O5 K2 O11 54.57(6) 3_565 3_565 ?
O5W K2 O2W 71.5(4) . 3_665 ?
O4W K2 O2W 58.83(12) 2 3_665 ?
O7 K2 O2W 145.71(11) . 3_665 ?
O15 K2 O2W 96.60(11) 3_565 3_665 ?
O1 K2 O2W 67.66(10) 3_665 3_665 ?
O17 K2 O2W 85.06(10) 2 3_665 ?
O5 K2 O2W 143.76(10) 3_565 3_665 ?
O11 K2 O2W 138.58(10) 3_565 3_665 ?
O5W K2 Cu2 100.4(4) . 3_565 ?
O4W K2 Cu2 131.10(8) 2 3_565 ?
O7 K2 Cu2 46.04(5) . 3_565 ?
O15 K2 Cu2 71.53(5) 3_565 3_565 ?
O1 K2 Cu2 119.95(6) 3_665 3_565 ?
O17 K2 Cu2 92.28(6) 2 3_565 ?
O5 K2 Cu2 31.62(4) 3_565 3_565 ?
O11 K2 Cu2 31.87(4) 3_565 3_565 ?
O2W K2 Cu2 167.74(10) 3_665 3_565 ?
O5W K2 Cu3 99.6(4) . 3_565 ?
O4W K2 Cu3 114.04(7) 2 3_565 ?
O7 K2 Cu3 97.35(6) . 3_565 ?
O15 K2 Cu3 32.15(5) 3_565 3_565 ?
O1 K2 Cu3 173.06(6) 3_665 3_565 ?
O17 K2 Cu3 45.50(5) 2 3_565 ?
O5 K2 Cu3 32.07(4) 3_565 3_565 ?
O11 K2 Cu3 62.96(5) 3_565 3_565 ?
O2W K2 Cu3 114.49(9) 3_665 3_565 ?
Cu2 K2 Cu3 56.751(19) 3_565 3_565 ?
O5W K2 Cu1 53.1(4) . 3_565 ?
O4W K2 Cu1 159.95(8) 2 3_565 ?
O7 K2 Cu1 98.23(5) . 3_565 ?
O15 K2 Cu1 31.05(5) 3_565 3_565 ?
O1 K2 Cu1 121.52(6) 3_665 3_565 ?
O17 K2 Cu1 93.56(6) 2 3_565 ?
O5 K2 Cu1 63.55(4) 3_565 3_565 ?
O11 K2 Cu1 31.72(4) 3_565 3_565 ?
O2W K2 Cu1 111.16(10) 3_665 3_565 ?
Cu2 K2 Cu1 56.990(17) 3_565 3_565 ?
Cu3 K2 Cu1 51.603(16) 3_565 3_565 ?
O2 K3 O4 125.01(9) . 3_664 ?
O2 K3 O10 151.45(8) . 1_554 ?
O4 K3 O10 79.55(9) 3_664 1_554 ?
O2 K3 O6 65.27(8) . . ?
O4 K3 O6 133.89(9) 3_664 . ?
O10 K3 O6 87.38(8) 1_554 . ?
O2 K3 O3W 83.89(10) . 1_554 ?
O4 K3 O3W 89.99(10) 3_664 1_554 ?
O10 K3 O3W 113.05(10) 1_554 1_554 ?
O6 K3 O3W 135.31(10) . 1_554 ?
O2 K3 O4 64.89(8) . . ?
O4 K3 O4 85.22(8) 3_664 . ?
O10 K3 O4 108.04(9) 1_554 . ?
O6 K3 O4 57.17(8) . . ?
O3W K3 O4 136.97(11) 1_554 . ?
O2 K3 O14 65.67(8) . 4_565 ?
O4 K3 O14 160.15(9) 3_664 4_565 ?
O10 K3 O14 96.04(8) 1_554 4_565 ?
O6 K3 O14 64.48(8) . 4_565 ?
O3W K3 O14 73.81(10) 1_554 4_565 ?
O4 K3 O14 114.42(8) . 4_565 ?
O2 K3 C1 19.98(8) . . ?
O4 K3 C1 136.99(9) 3_664 . ?
O10 K3 C1 131.75(9) 1_554 . ?
O6 K3 C1 45.43(8) . . ?
O3W K3 C1 99.43(10) 1_554 . ?
O4 K3 C1 59.52(8) . . ?
O14 K3 C1 59.07(8) 4_565 . ?
O2 K3 C2 44.65(8) . . ?
O4 K3 C2 129.17(8) 3_664 . ?
O10 K3 C2 110.00(8) 1_554 . ?
O6 K3 C2 23.79(8) . . ?
O3W K3 C2 125.94(10) 1_554 . ?
O4 K3 C2 43.98(7) . . ?
O14 K3 C2 70.60(8) 4_565 . ?
C1 K3 C2 26.69(8) . . ?
O2 K3 C6 152.43(9) . 1_554 ?
O4 K3 C6 64.52(9) 3_664 1_554 ?
O10 K3 C6 20.11(7) 1_554 1_554 ?
O6 K3 C6 89.53(8) . 1_554 ?
O3W K3 C6 123.40(10) 1_554 1_554 ?
O4 K3 C6 92.65(9) . 1_554 ?
O14 K3 C6 114.81(9) 4_565 1_554 ?
C1 K3 C6 134.28(9) . 1_554 ?
C2 K3 C6 108.13(8) . 1_554 ?
O2 K3 Cu1 152.41(6) . 1_554 ?
O4 K3 Cu1 80.05(7) 3_664 1_554 ?
O10 K3 Cu1 28.19(5) 1_554 1_554 ?
O6 K3 Cu1 107.42(6) . 1_554 ?
O3W K3 Cu1 84.89(8) 1_554 1_554 ?
O4 K3 Cu1 135.64(7) . 1_554 ?
O14 K3 Cu1 87.01(6) 4_565 1_554 ?
C1 K3 Cu1 142.23(6) . 1_554 ?
C2 K3 Cu1 131.18(6) . 1_554 ?
C6 K3 Cu1 43.35(6) 1_554 1_554 ?
O2 K3 K1 43.72(6) . 3_665 ?
O4 K3 K1 95.02(8) 3_664 3_665 ?
O10 K3 K1 160.89(6) 1_554 3_665 ?
O6 K3 K1 108.96(6) . 3_665 ?
O3W K3 K1 48.24(8) 1_554 3_665 ?
O4 K3 K1 89.57(7) . 3_665 ?
O14 K3 K1 82.84(7) 4_565 3_665 ?
C1 K3 K1 63.54(6) . 3_665 ?
C2 K3 K1 87.72(6) . 3_665 ?
C6 K3 K1 159.12(6) 1_554 3_665 ?
Cu1 K3 K1 133.04(3) 1_554 3_665 ?
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
C1 O2 1.222(4) . ?
C1 O1 1.282(4) . ?
C1 C2 1.559(5) . ?
C1 K3 3.341(3) . ?
C2 O5 1.396(4) . ?
C2 O6 1.412(4) . ?
C2 C3 1.548(4) . ?
C2 K3 3.407(3) . ?
C3 O4 1.221(4) . ?
C3 O3 1.289(4) . ?
C4 O7 1.233(4) . ?
C4 O8 1.274(4) . ?
C4 C5 1.549(4) . ?
C5 O11 1.393(4) . ?
C5 O12 1.413(4) . ?
C5 C6 1.554(4) . ?
C6 O9 1.219(4) . ?
C6 O10 1.283(4) . ?
C6 K1 3.350(3) 3_566 ?
C6 K3 3.455(4) 1_556 ?
C7 O17 1.232(4) . ?
C7 O16 1.266(4) . ?
C7 C8 1.550(4) . ?
C8 O18 1.398(4) . ?
C8 O15 1.399(4) . ?
C8 C9 1.565(5) . ?
C9 O14 1.226(4) . ?
C9 O13 1.272(4) . ?
Cu1 O10 1.923(2) . ?
Cu1 O16 1.931(2) . ?
Cu1 O15 1.937(2) . ?
Cu1 O11 1.949(2) . ?
Cu1 O1W 2.345(3) . ?
Cu1 K2 3.7050(10) 3_565 ?
Cu1 K3 3.8477(10) 1_556 ?
Cu2 O5 1.909(2) . ?
Cu2 O11 1.920(2) . ?
Cu2 O8 1.929(2) . ?
Cu2 O3 1.936(2) . ?
Cu2 K2 3.6373(11) 3_565 ?
Cu3 O13 1.915(2) . ?
Cu3 O1 1.918(3) . ?
Cu3 O5 1.934(2) . ?
Cu3 O15 1.949(2) . ?
Cu3 K2 3.6399(11) 3_565 ?
O1 K2 2.866(3) 3_665 ?
O2 K3 2.705(3) . ?
O2 K1 2.753(3) 3_665 ?
O2W K2 3.132(5) 3_665 ?
O4 K3 2.721(3) 3_664 ?
O4 K3 2.880(3) . ?
O3W K3 2.835(4) 1_556 ?
O3W K1 2.971(4) 3_666 ?
O5 K2 3.012(3) 3_565 ?
O4W K2 2.817(3) 2_545 ?
O4W K1 3.054(4) 2_545 ?
O6 K1 2.768(3) 3_565 ?
O6 K3 2.791(3) . ?
O5W K2 2.761(18) . ?
O7 K1 2.760(2) . ?
O7 K2 2.862(2) . ?
O9 K1 2.671(3) . ?
O9 K1 2.769(3) 3_566 ?
O10 K3 2.762(3) 1_556 ?
O10 K1 3.396(3) 3_566 ?
O11 K2 3.093(2) 3_565 ?
O14 K3 2.902(3) 4_566 ?
O15 K2 2.862(2) 3_565 ?
O17 K2 2.960(3) 2_545 ?
K1 O2 2.753(3) 3_665 ?
K1 O6 2.768(3) 3_565 ?
K1 O9 2.769(3) 3_566 ?
K1 O3W 2.971(4) 3_666 ?
K1 O4W 3.054(4) 2 ?
K1 C6 3.350(3) 3_566 ?
K1 O10 3.396(3) 3_566 ?
K1 K2 3.7606(12) . ?
K1 K3 3.9757(13) 3_665 ?
K1 K3 4.2632(14) 3_565 ?
K2 O4W 2.817(3) 2 ?
K2 O15 2.862(2) 3_565 ?
K2 O1 2.866(3) 3_665 ?
K2 O17 2.960(3) 2 ?
K2 O5 3.012(3) 3_565 ?
K2 O11 3.093(2) 3_565 ?
K2 O2W 3.132(5) 3_665 ?
K2 Cu2 3.6373(11) 3_565 ?
K2 Cu3 3.6399(11) 3_565 ?
K2 Cu1 3.7050(10) 3_565 ?
K3 O4 2.721(3) 3_664 ?
K3 O10 2.762(3) 1_554 ?
K3 O3W 2.835(4) 1_554 ?
K3 O14 2.902(3) 4_565 ?
K3 C6 3.455(4) 1_554 ?
K3 Cu1 3.8477(10) 1_554 ?
K3 K1 3.9757(13) 3_665 ?
