#------------------------------------------------------------------------------
#$Date: 2017-10-05 10:25:13 +0300 (Thu, 05 Oct 2017) $
#$Revision: 201742 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/42/4514204.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_4514204
loop_
_publ_author_name
'Liu, Bing'
'Yao, Shuo'
'Liu, Xinyao'
'Li, Xu'
'Krishna, Rajamani'
'Li, Guanghua'
'Huo, Qisheng'
'Liu, Yunling'
_publ_section_title
;
 Two Analogous Polyhedron-Based MOFs with High Density of Lewis Basic
 Sites and Open Metal Sites: Significant CO2 Capture and Gas Selectivity
 Performance.
;
_journal_issue                   38
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              32820
_journal_page_last               32828
_journal_paper_doi               10.1021/acsami.7b10795
_journal_volume                  9
_journal_year                    2017
_chemical_formula_moiety         'C70 H83 Cu6 N13 O42'
_chemical_formula_sum            'C70 H83 Cu6 N13 O42'
_chemical_formula_weight         2159.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           128
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2n'
_symmetry_space_group_name_H-M   'P 4/m n c'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.397(4)
_cell_length_b                   27.397(4)
_cell_length_c                   38.876(8)
_cell_measurement_reflns_used    13240
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.13
_cell_measurement_theta_min      1.05
_cell_volume                     29180(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0788
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            186518
_diffrn_reflns_theta_full        25.13
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         1.05
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.920
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.7357
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.983
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8832
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.059
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         13240
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0475
_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)+(0.0891P)²+15.3112P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1529
_refine_ls_wR_factor_ref         0.1591
_reflns_number_gt                9361
_reflns_number_total             13240
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am7b10795_si_003.cif
_cod_data_source_block           JLU-Liu47
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4514203--4514204.cif.
;
_cod_original_cell_volume        29180(8)
_cod_original_sg_symbol_H-M      P4/mnc
_cod_database_code               4514204
_platon_squeeze_void_probe_radius 1.20
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-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_group
Cu1 Cu 0.107319(14) 0.249606(15) 0.193526(11) 0.03155(13) Uani 1 1 d . .
Cu2 Cu 0.080798(15) 0.187884(15) 0.145131(11) 0.03216(13) Uani 1 1 d . .
Cu3 Cu 0.36251(2) 0.13706(2) 0.0000 0.03385(16) Uani 1 2 d S .
Cu4 Cu 0.27233(2) 0.10186(2) 0.0000 0.03389(16) Uani 1 2 d S .
O1 O 0.31910(14) 0.26899(14) 0.20378(10) 0.0862(11) Uani 1 1 d U .
O2 O 0.16769(9) 0.24973(10) 0.16537(7) 0.0495(7) Uani 1 1 d . .
O3 O 0.14396(9) 0.20084(10) 0.12280(7) 0.0459(7) Uani 1 1 d . .
O4 O 0.33723(10) 0.17968(10) 0.03642(7) 0.0501(7) Uani 1 1 d . .
O5 O 0.26072(9) 0.15056(11) 0.03543(7) 0.0508(7) Uani 1 1 d . .
O6 O 0.31029(9) 0.36966(10) 0.28568(7) 0.0478(7) Uani 1 1 d . .
O7 O 0.36262(9) 0.38645(10) 0.32812(7) 0.0477(7) Uani 1 1 d . .
O8 O 0.54436(9) 0.26007(10) 0.28334(7) 0.0488(7) Uani 1 1 d . .
O9 O 0.52454(9) 0.31523(11) 0.32334(7) 0.0512(7) Uani 1 1 d . .
O10 O 0.0000 0.5000 0.08191(16) 0.0886(16) Uani 1 2 d SU .
O11 O 0.07772(10) 0.30019(9) 0.16558(7) 0.0500(7) Uani 1 1 d . .
O12 O 0.05366(10) 0.24708(9) 0.12498(7) 0.0501(7) Uani 1 1 d . .
O13 O -0.08753(10) 0.37404(10) 0.03531(7) 0.0534(7) Uani 1 1 d . .
O14 O -0.05870(10) 0.29771(10) 0.03550(8) 0.0540(8) Uani 1 1 d . .
O15 O 0.04397(13) 0.14374(12) 0.10700(9) 0.0743(10) Uani 1 1 d . .
O16 O 0.43449(16) 0.16785(19) 0.0000 0.0866(16) Uani 1 2 d S .
O17 O 0.2008(3) 0.0677(3) 0.0094(3) 0.047(2) Uani 0.30 1 d PU 1
O17' O 0.1947(5) 0.0828(5) 0.0108(4) 0.047(2) Uani 0.20 1 d PU 2
N1 N 0.35373(13) 0.25225(18) 0.15308(10) 0.0827(16) Uani 1 1 d . .
H1 H 0.3810 0.2530 0.1422 0.099 Uiso 1 1 calc R .
N2 N 0.40145(13) 0.27190(18) 0.19915(11) 0.0826(15) Uani 1 1 d . .
H2 H 0.4257 0.2637 0.1864 0.099 Uiso 1 1 calc R .
N3 N 0.00228(16) 0.45882(12) 0.13184(10) 0.0669(11) Uani 1 1 d . .
H3 H 0.0048 0.4614 0.1538 0.080 Uiso 1 1 calc R .
N4 N 0.14483(11) 0.29611(11) 0.23001(8) 0.0408(8) Uani 1 1 d . .
C1 C 0.35554(15) 0.2648(2) 0.18616(12) 0.0674(15) Uani 1 1 d . .
C2 C 0.31267(15) 0.23780(18) 0.13376(12) 0.0587(12) Uani 1 1 d . .
C3 C 0.26473(14) 0.24224(17) 0.14529(11) 0.0544(12) Uani 1 1 d . .
H3A H 0.2582 0.2567 0.1665 0.065 Uiso 1 1 calc R .
C4 C 0.22669(13) 0.22490(14) 0.12484(10) 0.0421(9) Uani 1 1 d . .
C5 C 0.23627(14) 0.20360(15) 0.09326(10) 0.0430(9) Uani 1 1 d . .
H5 H 0.2109 0.1911 0.0801 0.052 Uiso 1 1 calc R .
C6 C 0.28367(14) 0.20104(15) 0.08148(10) 0.0442(10) Uani 1 1 d . .
C7 C 0.32153(14) 0.21899(17) 0.10138(11) 0.0539(12) Uani 1 1 d . .
H7 H 0.3533 0.2184 0.0929 0.065 Uiso 1 1 calc R .
C8 C 0.17512(13) 0.22529(14) 0.13870(9) 0.0379(9) Uani 1 1 d . .
C9 C 0.29468(14) 0.17524(14) 0.04829(10) 0.0417(9) Uani 1 1 d . .
C10 C 0.41202(15) 0.29175(18) 0.23209(11) 0.0551(12) Uani 1 1 d . .
C11 C 0.37913(14) 0.32095(16) 0.24904(11) 0.0537(11) Uani 1 1 d . .
H11 H 0.3493 0.3281 0.2388 0.064 Uiso 1 1 calc R .
C12 C 0.38988(13) 0.33960(14) 0.28082(10) 0.0417(9) Uani 1 1 d . .
C13 C 0.43481(13) 0.33100(14) 0.29580(10) 0.0423(9) Uani 1 1 d . .
H13 H 0.4424 0.3447 0.3170 0.051 Uiso 1 1 calc R .
C14 C 0.46842(13) 0.30182(15) 0.27892(10) 0.0440(10) Uani 1 1 d . .
C15 C 0.45704(14) 0.28191(17) 0.24679(11) 0.0544(11) Uani 1 1 d . .
H15 H 0.4795 0.2622 0.2354 0.065 Uiso 1 1 calc R .
C16 C 0.35156(14) 0.36778(13) 0.29952(10) 0.0404(9) Uani 1 1 d . .
C17 C 0.51627(13) 0.29111(14) 0.29653(10) 0.0420(9) Uani 1 1 d . .
C18 C 0.0000 0.5000 0.11330(16) 0.0578(17) Uani 1 2 d S .
C19 C 0.00075(17) 0.41122(13) 0.11737(11) 0.0525(11) Uani 1 1 d . .
C20 C 0.02781(16) 0.37552(14) 0.13345(11) 0.0525(11) Uani 1 1 d . .
H20 H 0.0461 0.3830 0.1529 0.063 Uiso 1 1 calc R .
C21 C 0.02764(14) 0.32810(13) 0.12036(10) 0.0442(10) Uani 1 1 d . .
C22 C 0.00007(14) 0.31719(14) 0.09166(10) 0.0446(9) Uani 1 1 d . .
H22 H 0.0003 0.2858 0.0826 0.053 Uiso 1 1 calc R .
C23 C -0.02808(14) 0.35340(13) 0.07648(10) 0.0446(10) Uani 1 1 d . .
C24 C -0.02773(16) 0.39984(14) 0.08933(11) 0.0513(11) Uani 1 1 d . .
H24 H -0.0468 0.4238 0.0791 0.062 Uiso 1 1 calc R .
C25 C 0.05536(13) 0.28861(14) 0.13833(11) 0.0416(9) Uani 1 1 d . .
C26 C -0.06039(15) 0.34086(15) 0.04673(10) 0.0444(10) Uani 1 1 d . .
C27 C 0.13084(17) 0.34037(18) 0.23951(15) 0.0753(17) Uani 1 1 d . .
H27 H 0.1010 0.3523 0.2319 0.090 Uiso 1 1 calc R .
C28 C 0.18852(15) 0.28246(16) 0.24033(12) 0.0588(13) Uani 1 1 d . .
H28 H 0.1999 0.2517 0.2341 0.071 Uiso 1 1 calc R .
C29 C 0.0020(3) 0.1583(4) 0.1028(3) 0.071(3) Uani 0.50 1 d P .
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'
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
O6 Cu1 O11 167.60(11) 8 .
O6 Cu1 O8 88.88(12) 8 6_455
O11 Cu1 O8 89.18(13) . 6_455
O6 Cu1 O2 87.72(12) 8 .
O11 Cu1 O2 92.20(13) . .
O8 Cu1 O2 170.30(11) 6_455 .
O6 Cu1 N4 94.05(11) 8 .
O11 Cu1 N4 98.34(12) . .
O8 Cu1 N4 101.33(12) 6_455 .
O2 Cu1 N4 87.97(11) . .
O6 Cu1 Cu2 81.01(8) 8 .
O11 Cu1 Cu2 86.74(8) . .
O8 Cu1 Cu2 89.89(8) 6_455 .
O2 Cu1 Cu2 80.61(8) . .
N4 Cu1 Cu2 167.70(8) . .
O12 Cu2 O7 168.74(11) . 8
O12 Cu2 O3 90.46(12) . .
O7 Cu2 O3 87.63(12) 8 .
O12 Cu2 O9 89.29(13) . 6_455
O7 Cu2 O9 89.86(12) 8 6_455
O3 Cu2 O9 165.83(11) . 6_455
O12 Cu2 O15 90.68(13) . .
O7 Cu2 O15 100.57(12) 8 .
O3 Cu2 O15 102.04(12) . .
O9 Cu2 O15 92.13(12) 6_455 .
O12 Cu2 Cu1 81.83(8) . .
O7 Cu2 Cu1 87.00(8) 8 .
O3 Cu2 Cu1 87.52(7) . .
O9 Cu2 Cu1 78.41(8) 6_455 .
O15 Cu2 Cu1 167.95(10) . .
O13 Cu3 O13 89.15(18) 11 4
O13 Cu3 O4 167.58(12) 11 .
O13 Cu3 O4 87.90(12) 4 .
O13 Cu3 O4 87.90(12) 11 10
O13 Cu3 O4 167.58(12) 4 10
O4 Cu3 O4 92.40(17) . 10
O13 Cu3 O16 97.15(13) 11 .
O13 Cu3 O16 97.15(13) 4 .
O4 Cu3 O16 95.19(13) . .
O4 Cu3 O16 95.19(13) 10 .
O13 Cu3 Cu4 84.15(8) 11 .
O13 Cu3 Cu4 84.15(8) 4 .
O4 Cu3 Cu4 83.54(8) . .
O4 Cu3 Cu4 83.54(8) 10 .
O16 Cu3 Cu4 178.16(15) . .
O5 Cu4 O5 90.23(18) . 10
O5 Cu4 O14 168.00(11) . 11
O5 Cu4 O14 88.46(13) 10 11
O5 Cu4 O14 88.46(13) . 4
O5 Cu4 O14 168.00(11) 10 4
O14 Cu4 O14 90.34(19) 11 4
O5 Cu4 O17 105.3(3) . 10
O5 Cu4 O17 91.6(2) 10 10
O14 Cu4 O17 86.7(3) 11 10
O14 Cu4 O17 100.2(2) 4 10
O5 Cu4 O17 91.6(2) . .
O5 Cu4 O17 105.3(3) 10 .
O14 Cu4 O17 100.2(2) 11 .
O14 Cu4 O17 86.7(3) 4 .
O17 Cu4 O17 19.1(5) 10 .
O5 Cu4 O17' 82.6(4) . .
O5 Cu4 O17' 97.9(4) 10 .
O14 Cu4 O17' 109.4(4) 11 .
O14 Cu4 O17' 93.7(4) 4 .
O17 Cu4 O17' 23.5(4) 10 .
O17 Cu4 O17' 11.6(5) . .
O5 Cu4 O17' 97.9(4) . 10
O5 Cu4 O17' 82.6(4) 10 10
O14 Cu4 O17' 93.7(4) 11 10
O14 Cu4 O17' 109.4(4) 4 10
O17 Cu4 O17' 11.6(5) 10 10
O17 Cu4 O17' 23.5(4) . 10
O17' Cu4 O17' 21.7(8) . 10
O5 Cu4 Cu3 84.42(8) . .
O5 Cu4 Cu3 84.42(8) 10 .
O14 Cu4 Cu3 83.57(8) 11 .
O14 Cu4 Cu3 83.57(8) 4 .
O17 Cu4 Cu3 169.6(3) 10 .
O17 Cu4 Cu3 169.6(3) . .
O17' Cu4 Cu3 166.8(4) . .
O17' Cu4 Cu3 166.8(4) 10 .
C8 O2 Cu1 126.3(2) . .
C8 O3 Cu2 118.6(2) . .
C9 O4 Cu3 122.3(2) . .
C9 O5 Cu4 122.1(2) . .
C16 O6 Cu1 126.8(3) . 8
C16 O7 Cu2 119.1(2) . 8
C17 O8 Cu1 116.3(2) . 6
C17 O9 Cu2 129.4(2) . 6
C25 O11 Cu1 119.5(2) . .
C25 O12 Cu2 125.2(3) . .
C26 O13 Cu3 122.8(3) . 3
C26 O14 Cu4 123.9(3) . 3
C29 O15 Cu2 110.3(5) . .
O17 O17 Cu4 80.4(3) 10 .
O17' O17' Cu4 79.2(4) 10 .
C1 N1 C2 128.1(4) . .
C1 N1 H1 116.0 . .
C2 N1 H1 116.0 . .
C1 N2 C10 125.0(4) . .
C1 N2 H2 117.5 . .
C10 N2 H2 117.5 . .
C18 N3 C19 123.9(4) . .
C18 N3 H3 118.0 . .
C19 N3 H3 118.0 . .
C28 N4 C27 116.0(3) . .
C28 N4 Cu1 117.6(2) . .
C27 N4 Cu1 125.7(3) . .
O1 C1 N1 122.5(4) . .
O1 C1 N2 122.2(4) . .
N1 C1 N2 115.3(4) . .
C7 C2 C3 119.4(4) . .
C7 C2 N1 116.8(4) . .
C3 C2 N1 123.8(4) . .
C2 C3 C4 119.4(4) . .
C2 C3 H3A 120.3 . .
C4 C3 H3A 120.3 . .
C5 C4 C3 120.5(3) . .
C5 C4 C8 119.7(3) . .
C3 C4 C8 119.5(3) . .
C6 C5 C4 119.6(3) . .
C6 C5 H5 120.2 . .
C4 C5 H5 120.2 . .
C5 C6 C7 120.1(4) . .
C5 C6 C9 119.9(3) . .
C7 C6 C9 119.8(3) . .
C2 C7 C6 120.7(4) . .
C2 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
O3 C8 O2 125.9(3) . .
O3 C8 C4 117.3(3) . .
O2 C8 C4 116.8(3) . .
O5 C9 O4 126.3(4) . .
O5 C9 C6 116.6(3) . .
O4 C9 C6 117.1(3) . .
C11 C10 C15 120.0(4) . .
C11 C10 N2 121.4(4) . .
C15 C10 N2 118.6(4) . .
C12 C11 C10 120.6(4) . .
C12 C11 H11 119.7 . .
C10 C11 H11 119.7 . .
C11 C12 C13 120.5(4) . .
C11 C12 C16 118.8(3) . .
C13 C12 C16 120.6(3) . .
C12 C13 C14 119.4(4) . .
C12 C13 H13 120.3 . .
C14 C13 H13 120.3 . .
C13 C14 C15 120.0(4) . .
C13 C14 C17 118.4(3) . .
C15 C14 C17 121.6(3) . .
C10 C15 C14 119.4(4) . .
C10 C15 H15 120.3 . .
C14 C15 H15 120.3 . .
O6 C16 O7 125.4(3) . .
O6 C16 C12 116.5(3) . .
O7 C16 C12 118.1(3) . .
O9 C17 O8 125.8(3) . .
O9 C17 C14 115.6(3) . .
O8 C17 C14 118.6(3) . .
O10 C18 N3 122.5(3) . 2_565
O10 C18 N3 122.5(3) . .
N3 C18 N3 114.9(6) 2_565 .
C24 C19 C20 120.2(4) . .
C24 C19 N3 122.6(4) . .
C20 C19 N3 117.1(4) . .
C19 C20 C21 119.6(4) . .
C19 C20 H20 120.2 . .
C21 C20 H20 120.2 . .
C22 C21 C20 119.9(4) . .
C22 C21 C25 119.9(3) . .
C20 C21 C25 120.1(3) . .
C21 C22 C23 119.5(4) . .
C21 C22 H22 120.2 . .
C23 C22 H22 120.2 . .
C24 C23 C22 120.4(4) . .
C24 C23 C26 120.0(3) . .
C22 C23 C26 119.5(3) . .
C23 C24 C19 120.3(4) . .
C23 C24 H24 119.9 . .
C19 C24 H24 119.9 . .
O12 C25 O11 126.4(3) . .
O12 C25 C21 116.5(3) . .
O11 C25 C21 117.1(3) . .
O13 C26 O14 125.3(4) . .
O13 C26 C23 117.2(4) . .
O14 C26 C23 117.5(3) . .
N4 C27 C27 121.5(2) . 8
N4 C27 H27 119.3 . .
C27 C27 H27 119.3 8 .
N4 C28 C28 122.5(2) . 8
N4 C28 H28 118.8 . .
C28 C28 H28 118.8 8 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O6 1.935(3) 8
Cu1 O11 1.939(3) .
Cu1 O8 1.963(3) 6_455
Cu1 O2 1.983(3) .
Cu1 N4 2.166(3) .
Cu1 Cu2 2.6320(6) .
Cu2 O12 1.948(3) .
Cu2 O7 1.950(3) 8
Cu2 O3 1.968(3) .
Cu2 O9 1.971(3) 6_455
Cu2 O15 2.163(3) .
Cu3 O13 1.956(3) 11
Cu3 O13 1.956(3) 4
Cu3 O4 1.962(3) .
Cu3 O4 1.962(3) 10
Cu3 O16 2.145(4) .
Cu3 Cu4 2.6522(9) .
Cu4 O5 1.944(3) .
Cu4 O5 1.944(3) 10
Cu4 O14 1.946(3) 11
Cu4 O14 1.946(3) 4
Cu4 O17 2.201(10) 10
Cu4 O17 2.201(10) .
Cu4 O17' 2.229(15) .
Cu4 O17' 2.229(15) 10
O1 C1 1.216(5) .
O2 C8 1.251(4) .
O3 C8 1.249(4) .
O4 C9 1.259(4) .
O5 C9 1.254(4) .
O6 C16 1.253(4) .
O6 Cu1 1.935(3) 8
O7 C16 1.261(4) .
O7 Cu2 1.950(3) 8
O8 C17 1.256(4) .
O8 Cu1 1.963(3) 6
O9 C17 1.255(4) .
O9 Cu2 1.971(3) 6
O10 C18 1.220(8) .
O11 C25 1.264(4) .
O12 C25 1.251(4) .
O13 C26 1.256(4) .
O13 Cu3 1.956(3) 3
O14 C26 1.261(5) .
O14 Cu4 1.946(3) 3
O15 C29 1.227(8) .
O17 O17 0.73(2) 10
O17' O17' 0.84(3) 10
N1 C1 1.332(5) .
N1 C2 1.409(5) .
N1 H1 0.8600 .
N2 C1 1.369(5) .
N2 C10 1.421(5) .
N2 H2 0.8600 .
N3 C18 1.340(5) .
N3 C19 1.421(5) .
N3 H3 0.8600 .
N4 C28 1.317(5) .
N4 C27 1.324(5) .
C2 C7 1.382(6) .
C2 C3 1.393(6) .
C3 C4 1.394(5) .
C3 H3A 0.9300 .
C4 C5 1.385(5) .
C4 C8 1.512(5) .
C5 C6 1.379(5) .
C5 H5 0.9300 .
C6 C7 1.384(5) .
C6 C9 1.502(5) .
C7 H7 0.9300 .
C10 C11 1.373(6) .
C10 C15 1.386(6) .
C11 C12 1.369(5) .
C11 H11 0.9300 .
C12 C13 1.382(5) .
C12 C16 1.492(5) .
C13 C14 1.385(5) .
C13 H13 0.9300 .
C14 C15 1.398(5) .
C14 C17 1.508(5) .
C15 H15 0.9300 .
C18 N3 1.340(5) 2_565
C19 C24 1.376(6) .
C19 C20 1.377(6) .
C20 C21 1.395(5) .
C20 H20 0.9300 .
C21 C22 1.380(5) .
C21 C25 1.495(5) .
C22 C23 1.388(5) .
C22 H22 0.9300 .
C23 C24 1.367(5) .
C23 C26 1.496(5) .
C24 H24 0.9300 .
C27 C27 1.382(8) 8
C27 H27 0.9300 .
C28 C28 1.353(8) 8
C28 H28 0.9300 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.004 -0.011 -0.004 20116 3634 ' '
