#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:15:55 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179319 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/16/4321614.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_4321614
loop_
_publ_author_name
'Michael Harmjanz'
'Michael J. Scott'
_publ_contact_author_address
;
 Department of Chemistry, University of Florida, Gainesville, FL 32611-7200, 
;
_publ_contact_author_email       mjscott@chem.ufl.edu
_publ_contact_author_fax         '(352) 392-3255'
_publ_contact_author_phone       '(352) 846-1165'
_publ_section_title
;
 Facile Synthesis of Stacked, Heteronuclear Porphyrin Arrays with Varied
 Architectures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5428
_journal_page_last               5429
_journal_paper_doi               10.1021/ic0010656
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C70 H82 Cu K2 N4 O14'
_chemical_formula_weight         1345.14
_chemical_name_common            K2CuMesitylPorphyrin
_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                105.3300(10)
_cell_angle_beta                 102.4060(10)
_cell_angle_gamma                102.1510(10)
_cell_formula_units_Z            1
_cell_length_a                   11.2933(6)
_cell_length_b                   12.1730(7)
_cell_length_c                   13.6504(8)
_cell_measurement_temperature    173(2)
_cell_volume                     1694.88(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23382
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.512
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.866516
_exptl_absorpt_correction_type   'Corrected by SADABS'
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             709
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         4703
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0485
_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)+(0.0684P)²+2.6467P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1371
_reflns_number_gt                4378
_reflns_number_total             4703
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0010656_1.cif
_cod_data_source_block           1-K2CuMesitylPorphyrin
_cod_original_cell_volume        1694.87(17)
_cod_database_code               4321614
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 1.5000 0.0000 0.5000 0.02682(19) Uani 1 2 d S . .
K1 K 1.08473(14) 0.09948(10) 0.40621(8) 0.0440(3) Uani 0.85 1 d P . .
K1B K 1.1596(8) 0.1179(7) 0.3968(6) 0.065(2) Uani 0.15 1 d P . .
N1 N 1.4079(2) -0.1574(2) 0.5049(2) 0.0276(6) Uani 1 1 d . . .
N2 N 1.4076(2) -0.0471(2) 0.34640(19) 0.0274(6) Uani 1 1 d . . .
O1 O 1.0671(3) -0.1921(2) 0.46658(19) 0.0520(7) Uani 1 1 d . . .
O2 O 1.0732(2) -0.1275(2) 0.32903(18) 0.0404(6) Uani 1 1 d . . .
O3 O 0.8374(3) -0.0326(3) 0.4105(3) 0.0744(9) Uani 1 1 d . . .
O4 O 1.0449(4) 0.0852(3) 0.1995(2) 0.0755(11) Uani 1 1 d . . .
H4 H 1.020(6) 0.003(6) 0.166(5) 0.10(2) Uiso 1 1 d . . .
O5 O 1.0523(3) 0.3460(4) 0.4502(3) 0.0771(10) Uani 1 1 d . . .
H5 H 1.0079 0.2990 0.4722 0.116 Uiso 1 1 calc R . .
O6 O 1.2778(4) 0.3066(3) 0.5133(3) 0.0737(9) Uani 1 1 d D . .
O7 O 0.9711(3) -0.1585(2) 0.1237(2) 0.0455(6) Uani 1 1 d . . .
H7 H 1.006(5) -0.154(5) 0.184(4) 0.075(17) Uiso 1 1 d . . .
C9 C 1.3194(3) -0.2495(3) 0.4220(2) 0.0294(7) Uani 1 1 d . . .
C10 C 1.2752(3) -0.3474(3) 0.4584(3) 0.0335(8) Uani 1 1 d . . .
H10A H 1.2154 -0.4216 0.4165 0.040 Uiso 1 1 calc R . .
C1 C 1.6658(3) 0.3141(3) 0.4376(3) 0.0327(8) Uani 1 1 d . . .
H1A H 1.6771 0.3597 0.3918 0.039 Uiso 1 1 calc R . .
C2 C 1.5820(3) 0.1963(3) 0.4084(2) 0.0285(7) Uani 1 1 d . . .
C3 C 1.5010(3) 0.1331(3) 0.3069(2) 0.0269(7) Uani 1 1 d . . .
C4 C 1.4183(3) 0.0208(3) 0.2803(2) 0.0267(7) Uani 1 1 d . . .
C5 C 1.3315(3) -0.0433(3) 0.1764(2) 0.0309(7) Uani 1 1 d . . .
H5A H 1.3190 -0.0156 0.1171 0.037 Uiso 1 1 calc R . .
C6 C 1.2713(3) -0.1499(3) 0.1794(2) 0.0316(7) Uani 1 1 d . . .
H6A H 1.2086 -0.2116 0.1223 0.038 Uiso 1 1 calc R . .
C7 C 1.3191(3) -0.1530(3) 0.2846(2) 0.0287(7) Uani 1 1 d . . .
C8 C 1.2773(3) -0.2486(3) 0.3188(2) 0.0284(7) Uani 1 1 d . . .
C11 C 1.5041(3) 0.1880(3) 0.2201(2) 0.0267(7) Uani 1 1 d . . .
C12 C 1.5737(3) 0.1534(3) 0.1494(2) 0.0299(7) Uani 1 1 d . . .
C13 C 1.5706(3) 0.2000(3) 0.0662(3) 0.0337(8) Uani 1 1 d . . .
H13A H 1.6158 0.1755 0.0171 0.040 Uiso 1 1 calc R . .
C14 C 1.5040(3) 0.2807(3) 0.0529(3) 0.0354(8) Uani 1 1 d . . .
C15 C 1.4389(3) 0.3155(3) 0.1251(3) 0.0356(8) Uani 1 1 d . . .
H15A H 1.3947 0.3726 0.1180 0.043 Uiso 1 1 calc R . .
C16 C 1.4362(3) 0.2691(3) 0.2083(2) 0.0306(7) Uani 1 1 d . . .
C17 C 1.6498(4) 0.0683(3) 0.1610(3) 0.0452(9) Uani 1 1 d . . .
H17A H 1.7084 0.0973 0.2326 0.068 Uiso 1 1 calc R . .
H17B H 1.6978 0.0618 0.1089 0.068 Uiso 1 1 calc R . .
H17C H 1.5930 -0.0099 0.1490 0.068 Uiso 1 1 calc R . .
C18 C 1.5045(4) 0.3302(4) -0.0381(3) 0.0524(10) Uani 1 1 d . . .
H18A H 1.4310 0.3604 -0.0524 0.079 Uiso 1 1 calc R . .
H18B H 1.5007 0.2671 -0.1016 0.079 Uiso 1 1 calc R . .
H18C H 1.5822 0.3949 -0.0191 0.079 Uiso 1 1 calc R . .
C19 C 1.3593(4) 0.3069(4) 0.2819(3) 0.0457(9) Uani 1 1 d . . .
H19A H 1.4123 0.3339 0.3556 0.069 Uiso 1 1 calc R . .
H19B H 1.2873 0.2395 0.2711 0.069 Uiso 1 1 calc R . .
H19C H 1.3284 0.3719 0.2670 0.069 Uiso 1 1 calc R . .
C20 C 1.1865(3) -0.3597(3) 0.2367(2) 0.0287(7) Uani 1 1 d . . .
C21 C 1.2355(3) -0.4286(3) 0.1686(3) 0.0344(8) Uani 1 1 d . . .
H21A H 1.3230 -0.4027 0.1746 0.041 Uiso 1 1 calc R . .
C22 C 1.1617(3) -0.5357(3) 0.0906(3) 0.0378(8) Uani 1 1 d . . .
H22A H 1.1983 -0.5801 0.0433 0.045 Uiso 1 1 calc R . .
C23 C 1.0388(3) -0.5755(3) 0.0830(3) 0.0350(8) Uani 1 1 d . . .
H23A H 0.9891 -0.6489 0.0307 0.042 Uiso 1 1 calc R . .
C24 C 0.9817(3) -0.5103(3) 0.1514(2) 0.0306(7) Uani 1 1 d . . .
C25 C 0.8523(3) -0.5547(3) 0.1436(3) 0.0407(9) Uani 1 1 d . . .
H25A H 0.8039 -0.6287 0.0916 0.049 Uiso 1 1 calc R . .
C26 C 0.7968(3) -0.4942(4) 0.2085(3) 0.0480(10) Uani 1 1 d . . .
H26A H 0.7106 -0.5266 0.2034 0.058 Uiso 1 1 calc R . .
C27 C 0.8664(3) -0.3830(3) 0.2838(3) 0.0425(9) Uani 1 1 d . . .
H27A H 0.8262 -0.3408 0.3290 0.051 Uiso 1 1 calc R . .
C28 C 0.9917(3) -0.3338(3) 0.2935(2) 0.0310(7) Uani 1 1 d . . .
C29 C 1.0548(3) -0.3982(3) 0.2286(2) 0.0274(7) Uani 1 1 d . . .
C30 C 1.0509(3) -0.2075(3) 0.3689(3) 0.0362(8) Uani 1 1 d . . .
C31 C 0.7072(4) -0.0972(4) 0.3621(4) 0.0454(12) Uani 0.80 1 d P . .
C31B C 0.7221(16) -0.0526(16) 0.4523(15) 0.035(4) Uani 0.20 1 d P . .
C32 C 1.0182(6) 0.1403(5) 0.1234(4) 0.0827(16) Uani 1 1 d . . .
H32A H 1.0203 0.2225 0.1584 0.124 Uiso 1 1 calc R . .
H32B H 0.9341 0.0973 0.0741 0.124 Uiso 1 1 calc R . .
H32C H 1.0815 0.1401 0.0843 0.124 Uiso 1 1 calc R . .
C33 C 0.9754(5) 0.3687(4) 0.3684(4) 0.0664(13) Uani 1 1 d . . .
H33A H 1.0250 0.3920 0.3228 0.100 Uiso 1 1 calc R . .
H33B H 0.9408 0.4331 0.3981 0.100 Uiso 1 1 calc R . .
H33C H 0.9058 0.2969 0.3266 0.100 Uiso 1 1 calc R . .
C34 C 1.3978(5) 0.3835(5) 0.5764(4) 0.0701(13) Uani 1 1 d . . .
H34A H 1.4605 0.3388 0.5768 0.105 Uiso 1 1 calc R . .
H34B H 1.3947 0.4176 0.6490 0.105 Uiso 1 1 calc R . .
H34C H 1.4215 0.4475 0.5471 0.105 Uiso 1 1 calc R . .
C35 C 0.8406(4) -0.1823(4) 0.1146(4) 0.0616(12) Uani 1 1 d . . .
H35A H 0.8268 -0.1211 0.1704 0.092 Uiso 1 1 calc R . .
H35B H 0.8097 -0.2603 0.1221 0.092 Uiso 1 1 calc R . .
H35C H 0.7947 -0.1821 0.0451 0.092 Uiso 1 1 calc R . .
H6 H 1.208(6) 0.346(7) 0.500(6) 0.16(3) Uiso 1 1 d 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'
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N2 180.000(1) . 2_856 ?
N2 Cu1 N1 90.13(10) . . ?
N2 Cu1 N1 89.87(10) 2_856 . ?
N2 Cu1 N1 89.87(10) . 2_856 ?
N2 Cu1 N1 90.13(10) 2_856 2_856 ?
N1 Cu1 N1 180.00(8) . 2_856 ?
K1B K1 O2 88.5(6) . . ?
K1B K1 O4 73.9(5) . . ?
O2 K1 O4 82.36(9) . . ?
K1B K1 O6 52.6(6) . . ?
O2 K1 O6 134.80(11) . . ?
O4 K1 O6 104.02(11) . . ?
K1B K1 C31B 65.3(6) . 2_756 ?
O2 K1 C31B 72.2(4) . 2_756 ?
O4 K1 C31B 131.7(4) . 2_756 ?
O6 K1 C31B 70.8(4) . 2_756 ?
K1B K1 O3 96.1(5) . 2_756 ?
O2 K1 O3 75.75(9) . 2_756 ?
O4 K1 O3 156.20(11) . 2_756 ?
O6 K1 O3 85.43(11) . 2_756 ?
K1B K1 O5 96.3(6) . . ?
O2 K1 O5 167.47(10) . . ?
O4 K1 O5 87.88(10) . . ?
O6 K1 O5 55.35(10) . . ?
C31B K1 O5 120.4(4) 2_756 . ?
O3 K1 O5 115.02(10) 2_756 . ?
O1 K1 O5 54.46(9) 2_756 . ?
O3 K1 O5 99.93(10) . . ?
C31B K1 O3 31.1(3) 2_756 2_756 ?
K1B K1 O1 141.4(6) . 2_756 ?
O2 K1 O1 125.66(9) . 2_756 ?
O4 K1 O1 122.83(11) . 2_756 ?
O6 K1 O1 88.80(9) . 2_756 ?
C31B K1 O1 105.3(4) 2_756 2_756 ?
O3 K1 O1 78.49(9) 2_756 2_756 ?
K1B K1 O3 163.3(6) . . ?
O2 K1 O3 74.79(9) . . ?
O4 K1 O3 102.82(11) . . ?
O6 K1 O3 142.25(10) . . ?
C31B K1 O3 108.8(3) 2_756 . ?
O3 K1 O3 80.50(11) 2_756 . ?
O1 K1 O3 54.17(9) 2_756 . ?
K1B K1 C31 75.5(5) . 2_756 ?
O2 K1 C31 85.52(10) . 2_756 ?
O4 K1 C31 147.28(13) . 2_756 ?
O6 K1 C31 64.89(11) . 2_756 ?
C31B K1 C31 17.3(4) 2_756 2_756 ?
O3 K1 C31 22.93(10) 2_756 2_756 ?
O1 K1 C31 88.75(11) 2_756 2_756 ?
O3 K1 C31 103.10(11) . 2_756 ?
K1B K1 K1 134.8(5) . 2_756 ?
O2 K1 K1 70.53(6) . 2_756 ?
O4 K1 K1 137.57(9) . 2_756 ?
O6 K1 K1 118.30(8) . 2_756 ?
C31B K1 K1 70.2(3) 2_756 2_756 ?
O3 K1 K1 40.96(7) 2_756 2_756 ?
O1 K1 K1 58.81(6) 2_756 2_756 ?
O3 K1 K1 39.54(8) . 2_756 ?
C31 K1 K1 63.65(8) 2_756 2_756 ?
K1 K1B O6 110.1(8) . . ?
K1 K1B C31B 97.0(6) . 2_756 ?
O6 K1B C31B 82.0(5) . 2_756 ?
K1 K1B O4 87.3(5) . . ?
O6 K1B O4 121.4(3) . . ?
C31B K1B O4 153.2(6) 2_756 . ?
K1 K1B O2 73.1(5) . . ?
O6 K1B O2 156.1(3) . . ?
C31B K1B O2 74.1(5) 2_756 . ?
O4 K1B O2 82.0(2) . . ?
K1 K1B O3 67.5(4) . 2_756 ?
O6 K1B O3 88.5(2) . 2_756 ?
C31B K1B O3 29.9(4) 2_756 2_756 ?
O4 K1B O3 146.9(3) . 2_756 ?
O2 K1B O3 70.56(17) . 2_756 ?
K1 K1B C31 90.1(5) . 2_756 ?
O6 K1B C31 70.5(2) . 2_756 ?
C31B K1B C31 16.3(4) 2_756 2_756 ?
O4 K1B C31 168.0(3) . 2_756 ?
O2 K1B C31 86.0(2) . 2_756 ?
O3 K1B C31 24.74(11) 2_756 2_756 ?
C2 N1 C9 105.3(2) 2_856 . ?
C2 N1 Cu1 127.5(2) 2_856 . ?
C9 N1 Cu1 127.2(2) . . ?
C7 N2 C4 105.7(2) . . ?
C7 N2 Cu1 127.3(2) . . ?
C4 N2 Cu1 127.0(2) . . ?
C30 O1 K1 126.8(2) . 2_756 ?
C30 O2 K1 128.8(2) . . ?
C30 O2 K1B 137.8(3) . . ?
K1 O2 K1B 18.4(2) . . ?
C31 O3 C31B 46.3(7) . . ?
C31 O3 K1 106.0(3) . 2_756 ?
C31B O3 K1 74.3(6) . 2_756 ?
C31 O3 K1 152.8(3) . . ?
C31B O3 K1 155.4(8) . . ?
K1 O3 K1 99.50(11) 2_756 . ?
C31 O3 K1B 91.1(3) . 2_756 ?
C31B O3 K1B 58.0(6) . 2_756 ?
K1 O3 K1B 16.45(16) 2_756 2_756 ?
K1 O3 K1B 115.22(19) . 2_756 ?
C32 O4 K1B 145.2(3) . . ?
C32 O4 K1 147.1(3) . . ?
K1B O4 K1 18.78(19) . . ?
C34 O6 K1B 147.6(4) . . ?
C34 O6 K1 160.0(3) . . ?
K1B O6 K1 17.3(2) . . ?
N1 C9 C8 125.4(3) . . ?
N1 C9 C10 110.0(3) . . ?
C8 C9 C10 124.6(3) . . ?
C1 C10 C9 107.2(3) 2_856 . ?
C10 C1 C2 107.2(3) 2_856 . ?
N1 C2 C3 125.6(3) 2_856 . ?
N1 C2 C1 110.3(3) 2_856 . ?
C3 C2 C1 124.1(3) . . ?
C4 C3 C2 123.6(3) . . ?
C4 C3 C11 117.7(3) . . ?
C2 C3 C11 118.7(3) . . ?
N2 C4 C3 126.3(3) . . ?
N2 C4 C5 109.9(3) . . ?
C3 C4 C5 123.8(3) . . ?
C6 C5 C4 106.9(3) . . ?
C5 C6 C7 107.5(3) . . ?
N2 C7 C8 125.7(3) . . ?
N2 C7 C6 110.0(3) . . ?
C8 C7 C6 124.2(3) . . ?
C9 C8 C7 124.3(3) . . ?
C9 C8 C20 118.4(3) . . ?
C7 C8 C20 117.2(3) . . ?
C16 C11 C12 120.4(3) . . ?
C16 C11 C3 120.5(3) . . ?
C12 C11 C3 119.0(3) . . ?
C13 C12 C11 118.6(3) . . ?
C13 C12 C17 119.6(3) . . ?
C11 C12 C17 121.8(3) . . ?
C14 C13 C12 122.1(3) . . ?
C13 C14 C15 118.3(3) . . ?
C13 C14 C18 120.3(3) . . ?
C15 C14 C18 121.4(3) . . ?
C14 C15 C16 121.9(3) . . ?
C11 C16 C15 118.8(3) . . ?
C11 C16 C19 121.8(3) . . ?
C15 C16 C19 119.5(3) . . ?
C21 C20 C29 119.3(3) . . ?
C21 C20 C8 116.9(3) . . ?
C29 C20 C8 123.8(3) . . ?
C20 C21 C22 122.5(3) . . ?
C23 C22 C21 119.5(3) . . ?
C22 C23 C24 121.3(3) . . ?
C23 C24 C25 120.6(3) . . ?
C23 C24 C29 119.7(3) . . ?
C25 C24 C29 119.7(3) . . ?
C26 C25 C24 121.3(3) . . ?
C25 C26 C27 119.9(3) . . ?
C28 C27 C26 121.5(3) . . ?
C27 C28 C29 119.9(3) . . ?
C27 C28 C30 115.8(3) . . ?
C29 C28 C30 124.2(3) . . ?
C28 C29 C24 117.7(3) . . ?
C28 C29 C20 124.8(3) . . ?
C24 C29 C20 117.6(3) . . ?
O2 C30 O1 125.5(3) . . ?
O2 C30 C28 117.3(3) . . ?
O1 C30 C28 117.1(3) . . ?
C31B C31 O3 71.5(9) . . ?
C31B C31 K1B 38.8(8) . 2_756 ?
O3 C31 K1B 64.1(3) . 2_756 ?
C31B C31 K1 46.5(8) . 2_756 ?
O3 C31 K1 51.1(2) . 2_756 ?
K1B C31 K1 14.37(15) 2_756 2_756 ?
C31 C31B O3 62.3(8) . . ?
C31 C31B K1B 125.0(11) . 2_756 ?
O3 C31B K1B 92.1(8) . 2_756 ?
C31 C31B K1 116.3(10) . 2_756 ?
O3 C31B K1 74.6(6) . 2_756 ?
K1B C31B K1 17.7(2) 2_756 2_756 ?
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 N2 1.997(2) . ?
Cu1 N2 1.997(2) 2_856 ?
Cu1 N1 2.004(2) . ?
Cu1 N1 2.004(2) 2_856 ?
K1 K1B 0.874(9) . ?
K1 O2 2.648(2) . ?
K1 O4 2.712(3) . ?
K1 O5 3.018(4) . ?
K1 O6 2.760(4) . ?
K1 C31B 2.848(16) 2_756 ?
K1 O3 2.852(4) 2_756 ?
K1 O1 2.878(3) 2_756 ?
K1 O3 2.936(4) . ?
K1 C31 3.523(5) 2_756 ?
K1 K1 4.418(3) 2_756 ?
K1B O6 2.335(8) . ?
K1B C31B 2.606(17) 2_756 ?
K1B O4 2.609(7) . ?
K1B O2 2.768(8) . ?
K1B O3 3.070(8) 2_756 ?
K1B O5 3.230(10) . ?
K1B C31 3.411(8) 2_756 ?
N1 C2 1.378(4) 2_856 ?
N1 C9 1.381(4) . ?
N2 C7 1.376(4) . ?
N2 C4 1.381(4) . ?
O1 C30 1.263(4) . ?
O1 K1 2.878(3) 2_756 ?
O2 C30 1.242(4) . ?
O3 C31 1.428(6) . ?
O3 C31B 1.529(17) . ?
O3 K1 2.852(4) 2_756 ?
O3 K1B 3.070(8) 2_756 ?
O4 C32 1.392(6) . ?
O5 C33 1.387(5) . ?
O6 C34 1.412(6) . ?
O7 C35 1.412(5) . ?
C9 C8 1.391(4) . ?
C9 C10 1.444(4) . ?
C10 C1 1.341(5) 2_856 ?
C1 C10 1.341(5) 2_856 ?
C1 C2 1.441(4) . ?
C2 N1 1.378(4) 2_856 ?
C2 C3 1.393(4) . ?
C3 C4 1.389(4) . ?
C3 C11 1.509(4) . ?
C4 C5 1.441(4) . ?
C5 C6 1.348(5) . ?
C6 C7 1.436(4) . ?
C7 C8 1.394(4) . ?
C8 C20 1.503(4) . ?
C11 C16 1.393(5) . ?
C11 C12 1.406(5) . ?
C12 C13 1.394(5) . ?
C12 C17 1.497(5) . ?
C13 C14 1.382(5) . ?
C14 C15 1.384(5) . ?
C14 C18 1.517(5) . ?
C15 C16 1.399(5) . ?
C16 C19 1.508(5) . ?
C20 C21 1.371(5) . ?
C20 C29 1.433(4) . ?
C21 C22 1.398(5) . ?
C22 C23 1.342(5) . ?
C23 C24 1.414(5) . ?
C24 C25 1.417(5) . ?
C24 C29 1.430(4) . ?
C25 C26 1.344(5) . ?
C26 C27 1.406(5) . ?
C27 C28 1.378(5) . ?
C28 C29 1.430(5) . ?
C28 C30 1.518(5) . ?
C31 C31B 1.165(19) . ?
C31 K1B 3.411(8) 2_756 ?
C31 K1 3.523(5) 2_756 ?
C31B K1B 2.606(17) 2_756 ?
C31B K1 2.848(16) 2_756 ?
