#------------------------------------------------------------------------------
#$Date: 2021-06-04 03:58:12 +0300 (Fri, 04 Jun 2021) $
#$Revision: 265749 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/87/4518701.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_4518701
loop_
_publ_author_name
'Pandey, Rampal'
'Singh, Durgesh'
'Thakur, Neha'
'Raj, Krishna K.'
_publ_section_title
;
 Catalytic C-H Bond Activation and Knoevenagel Condensation Using
 Pyridine-2,3-Dicarboxylate-Based Metal-Organic Frameworks.
;
_journal_issue                   20
_journal_name_full               'ACS omega'
_journal_page_first              13240
_journal_page_last               13259
_journal_paper_doi               10.1021/acsomega.1c01155
_journal_volume                  6
_journal_year                    2021
_chemical_formula_sum            'C56 H48 Cu4 K4 N12 O32'
_chemical_formula_weight         1811.62
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.7641(13)
_cell_length_b                   17.4903(10)
_cell_length_c                   9.3685(5)
_cell_measurement_reflns_used    2456
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      0.22
_cell_measurement_theta_min      0.19
_cell_volume                     3566.2(4)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2289
_diffrn_reflns_av_unetI/netI     0.0883
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            54512
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.678
_diffrn_reflns_theta_min         2.329
_exptl_absorpt_coefficient_mu    1.507
_exptl_crystal_colour            'Greenish blue'
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_description       Block
_exptl_crystal_F_000             1832
_refine_diff_density_max         2.042
_refine_diff_density_min         -1.146
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         3503
_refine_ls_number_restraints     594
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.1638
_refine_ls_R_factor_gt           0.1104
_refine_ls_shift/su_max          0.097
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0351P)²+96.6689P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2224
_refine_ls_wR_factor_ref         0.2423
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2320
_reflns_number_total             3503
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao1c01155_si_002.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 4518699--4518701.cif.'
_cod_database_code               4518701
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.45539(6) 0.50279(7) 0.67415(14) 0.0182(3) Uani 1 1 d . . . . .
K1 K 0.38356(15) 0.750000 0.1677(4) 0.0194(7) Uani 1 2 d S T P A .
K2 K 0.0749(2) 0.750000 0.3562(5) 0.0439(12) Uani 1 2 d S T P . .
O1 O 0.4142(4) 0.6506(4) 0.3721(8) 0.0286(19) Uani 1 1 d . . . . .
O2 O 0.4666(3) 0.5852(4) 0.5352(8) 0.0208(16) Uani 1 1 d . . . . .
O3 O 0.4591(3) 0.4071(4) 0.7821(7) 0.0189(15) Uani 1 1 d . . . . .
O4 O 0.5167(3) 0.3462(4) 0.9444(8) 0.0174(16) Uani 1 1 d . . . . .
O5 O 0.6086(3) 0.4254(4) 1.1940(7) 0.0219(16) Uani 1 1 d . . . . .
O6 O 0.6509(3) 0.3634(4) 1.0124(8) 0.0194(16) Uani 1 1 d . . . . .
N1 N 0.3830(4) 0.4796(5) 0.5542(9) 0.0189(18) Uani 1 1 d . . . . .
N2 N 0.5308(4) 0.5267(5) 0.7805(9) 0.0155(17) Uani 1 1 d . . . . .
C1 C 0.4199(5) 0.5957(6) 0.4568(12) 0.020(2) Uani 1 1 d . . . . .
C2 C 0.3715(5) 0.5360(6) 0.4585(12) 0.021(2) Uani 1 1 d . . . . .
C3 C 0.3184(6) 0.5360(8) 0.3767(14) 0.034(3) Uani 1 1 d . . . . .
H3 H 0.310122 0.576918 0.312848 0.041 Uiso 1 1 calc R U . . .
C4 C 0.2779(6) 0.4757(8) 0.3895(14) 0.034(3) Uani 1 1 d . . . . .
H4 H 0.242488 0.473180 0.330287 0.041 Uiso 1 1 calc R U . . .
C5 C 0.2891(5) 0.4184(8) 0.4903(14) 0.034(3) Uani 1 1 d . . . . .
H5 H 0.260881 0.377509 0.503241 0.041 Uiso 1 1 calc R U . . .
C6 C 0.3428(5) 0.4226(7) 0.5712(13) 0.028(3) Uani 1 1 d . . . . .
H6 H 0.350996 0.384103 0.640054 0.034 Uiso 1 1 calc R U . . .
C7 C 0.5051(5) 0.4018(6) 0.8680(11) 0.014(2) Uani 1 1 d . . . . .
C8 C 0.5481(5) 0.4707(6) 0.8721(11) 0.0149(19) Uani 1 1 d . . . . .
C9 C 0.5987(5) 0.4787(5) 0.9624(11) 0.016(2) Uani 1 1 d . . . . .
C10 C 0.6196(5) 0.4172(6) 1.0643(11) 0.016(2) Uani 1 1 d . . . . .
C11 C 0.6306(5) 0.5461(6) 0.9559(12) 0.020(2) Uani 1 1 d . . . . .
H11 H 0.664326 0.554309 1.018498 0.024 Uiso 1 1 calc R U . . .
C12 C 0.6143(5) 0.6029(6) 0.8583(11) 0.020(2) Uani 1 1 d . . . . .
H12 H 0.637461 0.648755 0.850620 0.024 Uiso 1 1 calc R U . . .
C13 C 0.5634(5) 0.5906(6) 0.7732(11) 0.018(2) Uani 1 1 d . . . . .
H13 H 0.551473 0.629054 0.707273 0.022 Uiso 1 1 calc R U . . .
C1S C 0.5703(8) 0.250000 1.2609(18) 0.029(4) Uani 1 2 d S T P . .
H1SA H 0.546054 0.249956 1.172742 0.044 Uiso 1 2 calc R U P . .
H1SB H 0.560445 0.295771 1.316777 0.044 Uiso 0.5 1 calc R U P . .
H1SC H 0.560459 0.204273 1.316915 0.044 Uiso 0.5 1 calc R U P . .
C2S C 0.6771(10) 0.250000 1.352(2) 0.041(5) Uani 1 2 d S T P . .
H2SA H 0.719635 0.240416 1.322737 0.061 Uiso 0.5 1 calc R U P . .
H2SB H 0.663806 0.209802 1.418088 0.061 Uiso 0.5 1 calc R U P . .
H2SC H 0.674554 0.299782 1.399732 0.061 Uiso 0.5 1 calc R U P . .
N1S N 0.6369(7) 0.250000 1.2250(15) 0.028(3) Uani 1 2 d S T P . .
H1SD H 0.645444 0.207976 1.171296 0.034 Uiso 0.5 1 calc R U P . .
H1SE H 0.645445 0.292024 1.171296 0.034 Uiso 0.5 1 calc R U P . .
N1A N 0.2205(8) 0.750000 0.316(2) 0.039(6) Uani 0.5 2 d DS TU P A .
O1A O 0.1884(9) 0.750000 0.218(2) 0.037(5) Uani 0.5 2 d DS TU P A .
O2A O 0.2723(9) 0.750000 0.298(3) 0.048(6) Uani 0.5 2 d DS TU P . .
O3A O 0.1982(11) 0.750000 0.426(3) 0.075(8) Uani 0.5 2 d DS TU P A .
N2A N 0.166(3) 0.750000 -0.085(5) 0.029(6) Uani 0.16(2) 2 d DS TU P A 1
O4A O 0.115(3) 0.750000 -0.108(8) 0.029(6) Uani 0.16(2) 2 d DS TU P A 1
O5A O 0.201(3) 0.750000 -0.176(7) 0.029(6) Uani 0.16(2) 2 d DS TU P A 1
O6A O 0.184(4) 0.750000 0.029(6) 0.029(6) Uani 0.16(2) 2 d DS TU P A 1
N2A' N 0.1364(14) 0.750000 -0.085(3) 0.029(4) Uani 0.34(2) 2 d DS TU P A 2
O4A' O 0.0884(15) 0.750000 -0.128(3) 0.029(4) Uani 0.34(2) 2 d DS TU P A 2
O5A' O 0.1783(15) 0.750000 -0.159(3) 0.029(4) Uani 0.34(2) 2 d DS TU P A 2
O6A' O 0.1422(17) 0.750000 0.037(3) 0.029(4) Uani 0.34(2) 2 d DS TU P A 2
O1W O 0.0197(5) 0.750000 0.1061(12) 0.020(2) Uani 1 2 d S TU P A .
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'
K K 0.2009 0.2494 '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'
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 Cu1 O3 165.5(3) . . ?
O2 Cu1 N2 94.4(3) . . ?
O3 Cu1 N2 83.5(3) . . ?
O2 Cu1 N1 82.7(3) . . ?
O3 Cu1 N1 98.6(3) . . ?
N2 Cu1 N1 175.8(4) . . ?
O2 Cu1 O5 91.8(3) . 5_667 ?
O3 Cu1 O5 102.7(3) . 5_667 ?
N2 Cu1 O5 96.9(3) . 5_667 ?
N1 Cu1 O5 86.2(3) . 5_667 ?
O1 K1 O1 81.2(4) . 7_575 ?
O1 K1 O6 92.3(2) . 5_666 ?
O1 K1 O6 172.7(3) 7_575 5_666 ?
O1 K1 O6 172.7(3) . 3_656 ?
O1 K1 O6 92.3(2) 7_575 3_656 ?
O6 K1 O6 94.1(3) 5_666 3_656 ?
O1 K1 O2A 84.3(4) . . ?
O1 K1 O2A 84.3(4) 7_575 . ?
O6 K1 O2A 91.8(4) 5_666 . ?
O6 K1 O2A 91.8(4) 3_656 . ?
O1 K1 O4 116.4(2) . 3_656 ?
O1 K1 O4 72.5(2) 7_575 3_656 ?
O6 K1 O4 113.6(2) 5_666 3_656 ?
O6 K1 O4 64.1(2) 3_656 3_656 ?
O2A K1 O4 145.09(14) . 3_656 ?
O1 K1 O4 72.5(2) . 5_666 ?
O1 K1 O4 116.4(2) 7_575 5_666 ?
O6 K1 O4 64.1(2) 5_666 5_666 ?
O6 K1 O4 113.6(2) 3_656 5_666 ?
O2A K1 O4 145.09(14) . 5_666 ?
O4 K1 O4 69.8(3) 3_656 5_666 ?
O1 K1 K2 77.8(2) . 6_656 ?
O1 K1 K2 77.8(2) 7_575 6_656 ?
O6 K1 K2 104.07(18) 5_666 6_656 ?
O6 K1 K2 104.07(18) 3_656 6_656 ?
O2A K1 K2 156.4(5) . 6_656 ?
O4 K1 K2 40.84(14) 3_656 6_656 ?
O4 K1 K2 40.84(14) 5_666 6_656 ?
O1W K2 O4 86.3(3) . 2_564 ?
O1W K2 O4 86.3(3) . 8_665 ?
O4 K2 O4 75.9(3) 2_564 8_665 ?
O1W K2 O3A 130.8(6) . . ?
O4 K2 O3A 129.5(4) 2_564 . ?
O4 K2 O3A 129.5(4) 8_665 . ?
O1W K2 O1A 89.5(5) . . ?
O4 K2 O1A 141.74(16) 2_564 . ?
O4 K2 O1A 141.74(16) 8_665 . ?
O3A K2 O1A 41.3(6) . . ?
O1W K2 O3 70.97(17) . 2_564 ?
O4 K2 O3 46.4(2) 2_564 2_564 ?
O4 K2 O3 117.7(2) 8_665 2_564 ?
O3A K2 O3 107.52(18) . 2_564 ?
O1A K2 O3 96.5(2) . 2_564 ?
O1W K2 O3 70.97(17) . 8_665 ?
O4 K2 O3 117.7(2) 2_564 8_665 ?
O4 K2 O3 46.4(2) 8_665 8_665 ?
O3A K2 O3 107.52(18) . 8_665 ?
O1A K2 O3 96.5(2) . 8_665 ?
O3 K2 O3 139.5(3) 2_564 8_665 ?
O1W K2 C7 77.3(2) . 2_564 ?
O4 K2 C7 22.5(2) 2_564 2_564 ?
O4 K2 C7 96.0(3) 8_665 2_564 ?
O3A K2 C7 121.6(2) . 2_564 ?
O1A K2 C7 120.1(2) . 2_564 ?
O3 K2 C7 23.9(2) 2_564 2_564 ?
O3 K2 C7 130.8(3) 8_665 2_564 ?
O1W K2 C7 77.3(2) . 8_665 ?
O4 K2 C7 96.0(3) 2_564 8_665 ?
O4 K2 C7 22.5(2) 8_665 8_665 ?
O3A K2 C7 121.6(2) . 8_665 ?
O1A K2 C7 120.1(2) . 8_665 ?
O3 K2 C7 130.8(3) 2_564 8_665 ?
O3 K2 C7 23.9(2) 8_665 8_665 ?
C7 K2 C7 113.4(4) 2_564 8_665 ?
O1W K2 N1A 110.3(5) . . ?
O4 K2 N1A 139.4(2) 2_564 . ?
O4 K2 N1A 139.4(2) 8_665 . ?
O3A K2 N1A 20.5(4) . . ?
O1A K2 N1A 20.8(4) . . ?
O3 K2 N1A 102.83(19) 2_564 . ?
O3 K2 N1A 102.83(19) 8_665 . ?
C7 K2 N1A 123.25(19) 2_564 . ?
C7 K2 N1A 123.25(19) 8_665 . ?
O1W K2 O6A' 53.3(6) . . ?
O4 K2 O6A' 126.3(4) 2_564 . ?
O4 K2 O6A' 126.3(4) 8_665 . ?
O3A K2 O6A' 77.6(7) . . ?
O1A K2 O6A' 36.2(8) . . ?
O3 K2 O6A' 84.2(3) 2_564 . ?
O3 K2 O6A' 84.2(3) 8_665 . ?
C7 K2 O6A' 105.8(4) 2_564 . ?
C7 K2 O6A' 105.8(4) 8_665 . ?
N1A K2 O6A' 57.0(7) . . ?
O1W K2 K1 59.8(2) . 6_556 ?
O4 K2 K1 44.68(16) 2_564 6_556 ?
O4 K2 K1 44.68(16) 8_665 6_556 ?
O3A K2 K1 169.4(5) . 6_556 ?
O1A K2 K1 149.2(5) . 6_556 ?
O3 K2 K1 74.65(16) 2_564 6_556 ?
O3 K2 K1 74.65(16) 8_665 6_556 ?
C7 K2 K1 56.95(19) 2_564 6_556 ?
C7 K2 K1 56.95(19) 8_665 6_556 ?
N1A K2 K1 170.1(4) . 6_556 ?
C1 O1 K1 168.1(8) . . ?
C1 O2 Cu1 113.1(7) . . ?
C7 O3 Cu1 114.6(6) . . ?
C7 O3 K2 88.9(6) . 2_565 ?
Cu1 O3 K2 156.1(3) . 2_565 ?
C7 O4 K2 99.3(6) . 2_565 ?
C7 O4 K1 113.2(6) . 5_666 ?
K2 O4 K1 94.5(2) 2_565 5_666 ?
C10 O5 Cu1 136.1(7) . 5_667 ?
C10 O6 K1 129.6(6) . 5_666 ?
C6 N1 C2 120.1(10) . . ?
C6 N1 Cu1 127.4(8) . . ?
C2 N1 Cu1 111.9(7) . . ?
C13 N2 C8 119.6(9) . . ?
C13 N2 Cu1 126.9(7) . . ?
C8 N2 Cu1 113.5(7) . . ?
O1 C1 O2 123.9(10) . . ?
O1 C1 C2 118.4(10) . . ?
O2 C1 C2 117.5(9) . . ?
N1 C2 C3 121.3(11) . . ?
N1 C2 C1 112.8(9) . . ?
C3 C2 C1 125.9(11) . . ?
C4 C3 C2 119.0(12) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 119.6(11) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 118.3(12) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
N1 C6 C5 121.6(12) . . ?
N1 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
O4 C7 O3 125.3(9) . . ?
O4 C7 C8 118.9(9) . . ?
O3 C7 C8 115.8(9) . . ?
O4 C7 K2 58.2(5) . 2_565 ?
O3 C7 K2 67.2(5) . 2_565 ?
C8 C7 K2 175.4(7) . 2_565 ?
N2 C8 C9 122.0(9) . . ?
N2 C8 C7 112.7(9) . . ?
C9 C8 C7 125.3(9) . . ?
C11 C9 C8 117.4(9) . . ?
C11 C9 C10 119.2(9) . . ?
C8 C9 C10 123.4(9) . . ?
O5 C10 O6 124.5(9) . . ?
O5 C10 C9 118.4(9) . . ?
O6 C10 C9 116.9(9) . . ?
C9 C11 C12 120.8(10) . . ?
C9 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 118.1(10) . . ?
C13 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
N2 C13 C12 122.1(10) . . ?
N2 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
N1S C1S H1SA 109.5 . . ?
N1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
N1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
N1S C2S H2SA 109.5 . . ?
N1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
N1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N1S C2S H2SA 109.5(19) . 7_565 ?
H2SA C2S H2SA 19.7 . 7_565 ?
H2SB C2S H2SA 125.4 . 7_565 ?
H2SC C2S H2SA 91.7 . 7_565 ?
N1S C2S H2SB 109(4) . 7_565 ?
H2SA C2S H2SB 125.4 . 7_565 ?
H2SB C2S H2SB 91.7 . 7_565 ?
H2SC C2S H2SB 19.7 . 7_565 ?
H2SA C2S H2SB 109.5 7_565 7_565 ?
N1S C2S H2SC 109(3) . 7_565 ?
H2SA C2S H2SC 91.7 . 7_565 ?
H2SB C2S H2SC 19.7 . 7_565 ?
H2SC C2S H2SC 125.4 . 7_565 ?
H2SA C2S H2SC 109.5 7_565 7_565 ?
H2SB C2S H2SC 109.5 7_565 7_565 ?
C2S N1S C1S 113.3(14) . . ?
C2S N1S H1SD 108.9 . . ?
C1S N1S H1SD 108.9 . . ?
C2S N1S H1SE 108.9 . . ?
C1S N1S H1SE 108.9 . . ?
H1SD N1S H1SE 107.7 . . ?
O2A N1A O3A 124(2) . . ?
O2A N1A O1A 119(2) . . ?
O3A N1A O1A 117.5(18) . . ?
O2A N1A K2 178.4(17) . . ?
O3A N1A K2 58.0(13) . . ?
O1A N1A K2 59.5(12) . . ?
N1A O1A O6A 146(3) . . ?
N1A O1A K2 99.7(14) . . ?
O6A O1A K2 115(3) . . ?
N1A O2A K1 161.8(18) . . ?
N1A O3A K2 101.5(15) . . ?
O4A N2A O6A 122(3) . . ?
O4A N2A O5A 121(3) . . ?
O6A N2A O5A 118(2) . . ?
N2A O6A O1A 162(5) . . ?
O4A' N2A' O5A' 122(2) . . ?
O4A' N2A' O6A' 117(2) . . ?
O5A' N2A' O6A' 121(2) . . ?
N2A' O6A' K2 148(2) . . ?
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 O2 1.957(7) . ?
Cu1 O3 1.958(7) . ?
Cu1 N2 1.966(9) . ?
Cu1 N1 1.978(9) . ?
Cu1 O5 2.245(7) 5_667 ?
K1 O1 2.670(8) . ?
K1 O1 2.670(8) 7_575 ?
K1 O6 2.710(7) 5_666 ?
K1 O6 2.710(7) 3_656 ?
K1 O2A 2.71(2) . ?
K1 O4 2.941(8) 3_656 ?
K1 O4 2.941(8) 5_666 ?
K1 K2 4.170(5) 6_656 ?
K2 O1W 2.633(12) . ?
K2 O4 2.735(7) 2_564 ?
K2 O4 2.735(7) 8_665 ?
K2 O3A 2.76(2) . ?
K2 O1A 2.79(2) . ?
K2 O3 2.928(7) 2_564 ?
K2 O3 2.928(7) 8_665 ?
K2 C7 3.176(10) 2_564 ?
K2 C7 3.176(10) 8_665 ?
K2 N1A 3.193(18) . ?
K2 O6A' 3.33(3) . ?
O1 C1 1.253(13) . ?
O2 C1 1.267(12) . ?
O3 C7 1.289(12) . ?
O4 C7 1.232(12) . ?
O5 C10 1.247(12) . ?
O6 C10 1.259(12) . ?
N1 C6 1.334(14) . ?
N1 C2 1.356(13) . ?
N2 C13 1.325(13) . ?
N2 C8 1.355(12) . ?
C1 C2 1.484(16) . ?
C2 C3 1.385(16) . ?
C3 C4 1.381(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(16) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.527(14) . ?
C8 C9 1.396(14) . ?
C9 C11 1.370(14) . ?
C9 C10 1.509(14) . ?
C11 C12 1.396(15) . ?
C11 H11 0.9500 . ?
C12 C13 1.381(15) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C1S N1S 1.49(2) . ?
C1S H1SA 0.9802 . ?
C1S H1SB 0.9801 . ?
C1S H1SC 0.9802 . ?
C2S N1S 1.48(2) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C2S H2SA 0.98(8) 7_565 ?
C2S H2SB 1.0(2) 7_565 ?
C2S H2SC 0.98(14) 7_565 ?
N1S H1SD 0.9100 . ?
N1S H1SE 0.9100 . ?
N1A O2A 1.138(16) . ?
N1A O3A 1.142(16) . ?
N1A O1A 1.151(16) . ?
O1A O6A 1.77(6) . ?
N2A O4A 1.136(18) . ?
N2A O6A 1.143(18) . ?
N2A O5A 1.149(18) . ?
N2A' O4A' 1.120(17) . ?
N2A' O5A' 1.145(17) . ?
N2A' O6A' 1.151(17) . ?
