#------------------------------------------------------------------------------
#$Date: 2017-10-07 08:35:34 +0300 (Sat, 07 Oct 2017) $
#$Revision: 201851 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/93/7229302.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_7229302
loop_
_publ_author_name
'Lu, Zhiyong'
'Xing, Yue'
'Du, Liting'
'He, Haiyan'
'Zhang, Jianfeng'
'Hang, Cheng'
_publ_section_title
;
 Isostructural functionalization by --OH and --NH2: different
 contributions to CO2 adsorption
;
_journal_issue                   75
_journal_name_full               'RSC Adv.'
_journal_page_first              47219
_journal_paper_doi               10.1039/C7RA10369G
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C66 H30 Cu6 O33'
_chemical_formula_sum            'C66 H30 Cu6 O33'
_chemical_formula_weight         1732.20
_chemical_name_common            HHU-4
_chemical_name_systematic        HHU-4
_chemical_properties_physical    Moisture-sensitive
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-08-05 deposited with the CCDC.
2017-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.6748(11)
_cell_length_b                   33.5109(15)
_cell_length_c                   18.4547(11)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      28.230
_cell_measurement_theta_min      2.207
_cell_volume                     15259.7(13)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON'
_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  0.1770
_diffrn_reflns_av_sigmaI/netI    0.1182
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            100802
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.754
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3456
_exptl_crystal_preparation       'Gas adsorption properties'
_exptl_crystal_recrystallization_method 'Solvothermal reactions'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         6843
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1500
_refine_ls_R_factor_gt           0.0751
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1164P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1828
_refine_ls_wR_factor_ref         0.2111
_reflns_number_gt                4107
_reflns_number_total             7128
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra10369g2.cif
_cod_data_source_block           HHU-4
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7229302
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, -z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'-x, y, z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'-x+1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.710148(15) 0.732709(11) 0.46324(2) 0.03311(10) Uani 1 1 d . . .
O1 O 0.5000 0.5794(2) 0.6530(6) 0.118(3) Uani 0.50 2 d SP A .
H1A H 0.4692 0.5751 0.6351 0.176 Uiso 0.25 1 calc PR . .
Cu2 Cu 1.0000 0.56029(2) 0.7500 0.0398(2) Uani 1 4 d S . .
Cu3 Cu 1.0000 0.63933(2) 0.7500 0.0436(3) Uani 1 4 d S . .
C1 C 0.5000 0.6872(2) 0.7500 0.043(2) Uani 1 4 d S . .
H1 H 0.5000 0.7156 0.7500 0.051 Uiso 1 4 calc SR . .
C2 C 0.54820(18) 0.67005(14) 0.7500 0.0547(17) Uani 1 2 d S . .
C3 C 0.5498(3) 0.6343(2) 0.7045(4) 0.065(3) Uani 0.50 1 d P A -1
H3 H 0.5836 0.6245 0.6873 0.078 Uiso 0.50 1 calc PR A -1
C5 C 0.60103(16) 0.69369(14) 0.7500 0.0331(13) Uani 1 2 d S . .
C6 C 0.62320(12) 0.70492(10) 0.68662(18) 0.0424(10) Uani 1 1 d . . .
H6 H 0.6062 0.6976 0.6424 0.051 Uiso 1 1 calc R A .
C7 C 0.67227(13) 0.72787(9) 0.68492(17) 0.0382(9) Uani 1 1 d . A .
C8 C 0.69446(18) 0.73843(12) 0.7500 0.0373(13) Uani 1 2 d S . .
H8 H 0.7268 0.7538 0.7500 0.045 Uiso 1 2 calc SR A .
C9 C 0.69785(12) 0.73851(9) 0.61754(18) 0.0376(9) Uani 1 1 d . . .
C10 C 0.81545(13) 0.64320(9) 0.5400(2) 0.0434(10) Uani 1 1 d . . .
C11 C 0.86176(13) 0.63986(10) 0.5823(2) 0.0480(11) Uani 1 1 d . . .
H11 H 0.8812 0.6632 0.5956 0.058 Uiso 1 1 calc R . .
C12 C 0.88004(13) 0.60287(9) 0.6056(2) 0.0453(10) Uani 1 1 d . . .
C13 C 0.85239(12) 0.56892(10) 0.5847(2) 0.0507(11) Uani 1 1 d . . .
H13 H 0.8653 0.5436 0.6001 0.061 Uiso 1 1 calc R . .
C14 C 0.80516(13) 0.57081(10) 0.5409(2) 0.0483(11) Uani 1 1 d . . .
C15 C 0.78828(13) 0.60927(10) 0.51826(19) 0.0443(10) Uani 1 1 d . . .
H15 H 0.7576 0.6117 0.4875 0.053 Uiso 1 1 calc R . .
C16 C 0.79382(13) 0.68325(10) 0.52024(17) 0.0435(10) Uani 1 1 d . . .
C17 C 0.92598(12) 0.60108(10) 0.6549(2) 0.0473(11) Uani 1 1 d . . .
C18 C 0.77602(12) 0.53491(10) 0.5190(2) 0.0501(12) Uani 1 1 d . . .
C20 C 0.71911(14) 0.53460(12) 0.5212(3) 0.0777(16) Uani 1 1 d . . .
H20 H 0.6997 0.5575 0.5368 0.093 Uiso 1 1 calc R . .
C19 C 0.80230(17) 0.5000 0.5000 0.0434(15) Uani 1 2 d S . .
H19 H 0.8408 0.5000 0.5000 0.052 Uiso 1 2 calc SR . .
C21 C 0.69141(19) 0.5000 0.5000 0.087(3) Uani 1 2 d S . .
O2 O 0.67526(9) 0.72702(7) 0.55824(12) 0.0462(7) Uani 1 1 d . A .
O3 O 0.81846(9) 0.71394(6) 0.54517(12) 0.0466(7) Uani 1 1 d . . .
O4 O 0.75071(9) 0.68451(7) 0.48345(13) 0.0516(7) Uani 1 1 d . . .
C4 C 0.5000 0.6137(4) 0.6856(7) 0.076(3) Uani 0.50 2 d SPU . .
O5 O 0.94578(10) 0.63323(7) 0.67567(18) 0.0820(10) Uani 1 1 d . . .
O6 O 0.63522(15) 0.5000 0.5000 0.149(3) Uani 1 2 d S . .
H6A H 0.6239 0.5062 0.5414 0.224 Uiso 0.50 1 calc PR . .
O7 O 0.75669(9) 0.74397(7) 0.38083(12) 0.0495(7) Uani 1 1 d . . .
O8 O 0.64835(10) 0.70005(12) 0.40871(18) 0.1328(13) Uani 1 1 d . . .
O9 O 0.94334(8) 0.56667(6) 0.67504(14) 0.0473(7) Uani 1 1 d . . .
O10 O 1.0000 0.70386(18) 0.7500 0.106(2) Uani 1 4 d SU . .
O11 O 1.0000 0.49655(15) 0.7500 0.085(2) Uani 1 4 d S . .
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'
Cu Cu 0.3201 1.2651 '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'
H H 0.0000 0.0000 '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
O3 Cu1 O4 167.96(10) 13_666 .
O3 Cu1 O7 88.46(10) 13_666 .
O4 Cu1 O7 90.42(10) . .
O3 Cu1 O2 90.08(10) 13_666 .
O4 Cu1 O2 88.49(10) . .
O7 Cu1 O2 167.84(9) . .
O3 Cu1 O8 100.15(12) 13_666 .
O4 Cu1 O8 91.86(12) . .
O7 Cu1 O8 98.81(11) . .
O2 Cu1 O8 93.33(11) . .
O3 Cu1 Cu1 84.70(7) 13_666 13_666
O4 Cu1 Cu1 83.27(7) . 13_666
O7 Cu1 Cu1 82.96(7) . 13_666
O2 Cu1 Cu1 84.89(7) . 13_666
O8 Cu1 Cu1 174.85(11) . 13_666
C4 O1 H1A 109.5 . .
O9 Cu2 O9 167.60(13) 4_756 .
O9 Cu2 O9 89.93(13) 4_756 10_557
O9 Cu2 O9 88.74(13) . 10_557
O9 Cu2 O9 88.74(13) 4_756 11_755
O9 Cu2 O9 89.93(13) . 11_755
O9 Cu2 O9 167.60(13) 10_557 11_755
O9 Cu2 O11 96.20(6) 4_756 .
O9 Cu2 O11 96.20(6) . .
O9 Cu2 O11 96.20(6) 10_557 .
O9 Cu2 O11 96.20(6) 11_755 .
O9 Cu2 Cu3 83.80(6) 4_756 .
O9 Cu2 Cu3 83.80(6) . .
O9 Cu2 Cu3 83.80(6) 10_557 .
O9 Cu2 Cu3 83.80(6) 11_755 .
O11 Cu2 Cu3 180.0 . .
O5 Cu3 O5 87.94(18) 4_756 10_557
O5 Cu3 O5 167.80(14) 4_756 .
O5 Cu3 O5 90.77(18) 10_557 .
O5 Cu3 O5 90.77(18) 4_756 11_755
O5 Cu3 O5 167.80(14) 10_557 11_755
O5 Cu3 O5 87.94(18) . 11_755
O5 Cu3 O10 96.10(7) 4_756 .
O5 Cu3 O10 96.10(7) 10_557 .
O5 Cu3 O10 96.10(7) . .
O5 Cu3 O10 96.10(7) 11_755 .
O5 Cu3 Cu2 83.90(7) 4_756 .
O5 Cu3 Cu2 83.90(7) 10_557 .
O5 Cu3 Cu2 83.90(7) . .
O5 Cu3 Cu2 83.90(7) 11_755 .
O10 Cu3 Cu2 180.000(1) . .
C2 C1 C2 128.4(7) . 11_655
C2 C1 H1 115.8 . .
C2 C1 H1 115.8 11_655 .
C1 C2 C3 112.4(4) . 10_557
C1 C2 C3 112.4(4) . .
C3 C2 C3 70.0(6) 10_557 .
C1 C2 C5 122.9(5) . .
C3 C2 C5 113.7(4) 10_557 .
C3 C2 C5 113.7(4) . .
C4 C3 C2 120.3(7) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C6 C5 C6 120.8(4) 10_557 .
C6 C5 C2 119.5(2) 10_557 .
C6 C5 C2 119.5(2) . .
C5 C6 C7 120.8(3) . .
C5 C6 H6 119.6 . .
C7 C6 H6 119.6 . .
C8 C7 C6 117.2(3) . .
C8 C7 C9 121.3(3) . .
C6 C7 C9 121.5(3) . .
C7 C8 C7 123.0(4) 10_557 .
C7 C8 H8 118.5 10_557 .
C7 C8 H8 118.5 . .
O7 C9 O2 122.8(3) 13_666 .
O7 C9 C7 118.9(3) 13_666 .
O2 C9 C7 118.1(3) . .
C15 C10 C11 119.8(3) . .
C15 C10 C16 119.8(3) . .
C11 C10 C16 120.3(3) . .
C12 C11 C10 120.9(3) . .
C12 C11 H11 119.6 . .
C10 C11 H11 119.6 . .
C13 C12 C11 119.3(3) . .
C13 C12 C17 121.7(3) . .
C11 C12 C17 118.9(3) . .
C12 C13 C14 121.8(3) . .
C12 C13 H13 119.1 . .
C14 C13 H13 119.1 . .
C15 C14 C13 116.7(3) . .
C15 C14 C18 121.6(3) . .
C13 C14 C18 121.7(3) . .
C10 C15 C14 121.4(3) . .
C10 C15 H15 119.3 . .
C14 C15 H15 119.3 . .
O4 C16 O3 124.5(3) . .
O4 C16 C10 117.6(3) . .
O3 C16 C10 117.8(3) . .
O5 C17 O9 123.8(3) . .
O5 C17 C12 117.6(3) . .
O9 C17 C12 118.6(3) . .
C19 C18 C20 118.0(3) . .
C19 C18 C14 122.5(3) . .
C20 C18 C14 119.4(3) . .
C21 C20 C18 119.0(4) . .
C21 C20 H20 120.5 . .
C18 C20 H20 120.5 . .
C18 C19 C18 124.1(4) 3_566 .
C18 C19 H19 118.0 3_566 .
C18 C19 H19 118.0 . .
O6 C21 C20 119.2(2) . 3_566
O6 C21 C20 119.2(2) . .
C20 C21 C20 121.6(5) 3_566 .
C9 O2 Cu1 122.7(2) . .
C16 O3 Cu1 122.8(2) . 13_666
C16 O4 Cu1 124.5(2) . .
O1 C4 C3 122.1(5) . 11_655
O1 C4 C3 122.1(5) . .
C3 C4 C3 115.7(10) 11_655 .
C17 O5 Cu3 125.8(2) . .
C21 O6 H6A 109.5 . .
C9 O7 Cu1 126.5(2) 13_666 .
C17 O9 Cu2 122.3(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O3 1.928(2) 13_666
Cu1 O4 1.936(2) .
Cu1 O7 1.943(2) .
Cu1 O2 1.962(2) .
Cu1 O8 2.130(3) .
Cu1 Cu1 2.6555(7) 13_666
O1 C4 1.298(15) .
O1 H1A 0.8400 .
Cu2 O9 1.978(2) 4_756
Cu2 O9 1.978(2) .
Cu2 O9 1.978(2) 10_557
Cu2 O9 1.978(2) 11_755
Cu2 O11 2.136(5) .
Cu2 Cu3 2.6487(10) .
Cu3 O5 1.927(3) 4_756
Cu3 O5 1.927(3) 10_557
Cu3 O5 1.927(3) .
Cu3 O5 1.927(3) 11_755
Cu3 O10 2.162(6) .
C1 C2 1.321(5) .
C1 C2 1.321(5) 11_655
C1 H1 0.9500 .
C2 C3 1.464(8) 10_557
C2 C3 1.464(8) .
C2 C5 1.525(6) .
C3 C4 1.451(9) .
C3 H3 0.9500 .
C5 C6 1.345(4) 10_557
C5 C6 1.345(4) .
C6 C7 1.435(4) .
C6 H6 0.9500 .
C7 C8 1.366(4) .
C7 C9 1.439(5) .
C8 C7 1.366(4) 10_557
C8 H8 0.9500 .
C9 O7 1.266(4) 13_666
C9 O2 1.287(4) .
C10 C15 1.379(5) .
C10 C11 1.389(5) .
C10 C16 1.490(5) .
C11 C12 1.387(5) .
C11 H11 0.9500 .
C12 C13 1.381(5) .
C12 C17 1.455(5) .
C13 C14 1.420(5) .
C13 H13 0.9500 .
C14 C15 1.417(5) .
C14 C18 1.458(5) .
C15 H15 0.9500 .
C16 O4 1.263(4) .
C16 O3 1.280(4) .
C17 O5 1.244(4) .
C17 O9 1.285(4) .
C18 C19 1.383(4) .
C18 C20 1.405(5) .
C20 C21 1.402(5) .
C20 H20 0.9500 .
C19 C18 1.383(4) 3_566
C19 H19 0.9500 .
C21 O6 1.386(6) .
C21 C20 1.402(5) 3_566
O3 Cu1 1.928(2) 13_666
C4 C3 1.451(9) 11_655
O6 H6A 0.8400 .
O7 C9 1.266(4) 13_666
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O9 Cu2 Cu3 O5 -1.02(11) 4_756 4_756
O9 Cu2 Cu3 O5 178.98(11) . 4_756
O9 Cu2 Cu3 O5 89.58(11) 10_557 4_756
O9 Cu2 Cu3 O5 -90.42(11) 11_755 4_756
O11 Cu2 Cu3 O5 -46(16) . 4_756
O9 Cu2 Cu3 O5 -89.58(11) 4_756 10_557
O9 Cu2 Cu3 O5 90.42(11) . 10_557
O9 Cu2 Cu3 O5 1.02(11) 10_557 10_557
O9 Cu2 Cu3 O5 -178.98(11) 11_755 10_557
O11 Cu2 Cu3 O5 -134(16) . 10_557
O9 Cu2 Cu3 O5 178.98(11) 4_756 .
O9 Cu2 Cu3 O5 -1.02(11) . .
O9 Cu2 Cu3 O5 -90.42(11) 10_557 .
O9 Cu2 Cu3 O5 89.58(11) 11_755 .
O11 Cu2 Cu3 O5 134(16) . .
O9 Cu2 Cu3 O5 90.42(11) 4_756 11_755
O9 Cu2 Cu3 O5 -89.58(11) . 11_755
O9 Cu2 Cu3 O5 -178.98(11) 10_557 11_755
O9 Cu2 Cu3 O5 1.02(11) 11_755 11_755
O11 Cu2 Cu3 O5 46(16) . 11_755
O9 Cu2 Cu3 O10 -135(100) 4_756 .
O9 Cu2 Cu3 O10 45(100) . .
O9 Cu2 Cu3 O10 -45(100) 10_557 .
O9 Cu2 Cu3 O10 135(100) 11_755 .
O11 Cu2 Cu3 O10 0(16) . .
C2 C1 C2 C3 -38.3(4) 11_655 10_557
C2 C1 C2 C3 38.3(4) 11_655 .
C2 C1 C2 C5 180.0 11_655 .
C1 C2 C3 C4 -20.7(9) . .
C3 C2 C3 C4 86.1(9) 10_557 .
C5 C2 C3 C4 -166.0(8) . .
C1 C2 C5 C6 88.2(4) . 10_557
C3 C2 C5 C6 -53.1(6) 10_557 10_557
C3 C2 C5 C6 -130.6(5) . 10_557
C1 C2 C5 C6 -88.2(4) . .
C3 C2 C5 C6 130.6(5) 10_557 .
C3 C2 C5 C6 53.1(6) . .
C6 C5 C6 C7 2.5(7) 10_557 .
C2 C5 C6 C7 178.7(3) . .
C5 C6 C7 C8 -1.5(5) . .
C5 C6 C7 C9 177.0(3) . .
C6 C7 C8 C7 0.5(6) . 10_557
C9 C7 C8 C7 -178.0(3) . 10_557
C8 C7 C9 O7 4.0(5) . 13_666
C6 C7 C9 O7 -174.4(3) . 13_666
C8 C7 C9 O2 178.8(3) . .
C6 C7 C9 O2 0.4(5) . .
C15 C10 C11 C12 -2.5(5) . .
C16 C10 C11 C12 175.2(3) . .
C10 C11 C12 C13 1.6(5) . .
C10 C11 C12 C17 -174.8(3) . .
C11 C12 C13 C14 -0.9(6) . .
C17 C12 C13 C14 175.3(3) . .
C12 C13 C14 C15 1.2(5) . .
C12 C13 C14 C18 -179.9(3) . .
C11 C10 C15 C14 2.9(5) . .
C16 C10 C15 C14 -174.9(3) . .
C13 C14 C15 C10 -2.2(5) . .
C18 C14 C15 C10 178.9(3) . .
C15 C10 C16 O4 -0.2(5) . .
C11 C10 C16 O4 -178.0(3) . .
C15 C10 C16 O3 175.9(3) . .
C11 C10 C16 O3 -1.8(5) . .
C13 C12 C17 O5 -174.1(4) . .
C11 C12 C17 O5 2.1(5) . .
C13 C12 C17 O9 5.1(5) . .
C11 C12 C17 O9 -178.7(3) . .
C15 C14 C18 C19 140.1(3) . .
C13 C14 C18 C19 -38.8(5) . .
C15 C14 C18 C20 -43.8(6) . .
C13 C14 C18 C20 137.4(4) . .
C19 C18 C20 C21 -3.8(6) . .
C14 C18 C20 C21 179.9(3) . .
C20 C18 C19 C18 1.9(3) . 3_566
C14 C18 C19 C18 178.1(4) . 3_566
C18 C20 C21 O6 -178.1(3) . .
C18 C20 C21 C20 1.9(3) . 3_566
O7 C9 O2 Cu1 3.2(4) 13_666 .
C7 C9 O2 Cu1 -171.3(2) . .
O3 Cu1 O2 C9 -86.5(2) 13_666 .
O4 Cu1 O2 C9 81.5(2) . .
O7 Cu1 O2 C9 -3.4(6) . .
O8 Cu1 O2 C9 173.3(3) . .
Cu1 Cu1 O2 C9 -1.8(2) 13_666 .
O4 C16 O3 Cu1 5.2(5) . 13_666
C10 C16 O3 Cu1 -170.6(2) . 13_666
O3 C16 O4 Cu1 -4.8(5) . .
C10 C16 O4 Cu1 171.0(2) . .
O3 Cu1 O4 C16 0.2(6) 13_666 .
O7 Cu1 O4 C16 84.8(3) . .
O2 Cu1 O4 C16 -83.1(3) . .
O8 Cu1 O4 C16 -176.4(3) . .
Cu1 Cu1 O4 C16 1.9(2) 13_666 .
C2 C3 C4 O1 -171.5(10) . .
C2 C3 C4 C3 9.4(16) . 11_655
O9 C17 O5 Cu3 -7.8(5) . .
C12 C17 O5 Cu3 171.4(2) . .
O5 Cu3 O5 C17 4.7(3) 4_756 .
O5 Cu3 O5 C17 -79.1(3) 10_557 .
O5 Cu3 O5 C17 88.7(3) 11_755 .
O10 Cu3 O5 C17 -175.3(3) . .
Cu2 Cu3 O5 C17 4.7(3) . .
O3 Cu1 O7 C9 83.7(3) 13_666 13_666
O4 Cu1 O7 C9 -84.3(3) . 13_666
O2 Cu1 O7 C9 0.5(6) . 13_666
O8 Cu1 O7 C9 -176.2(3) . 13_666
Cu1 Cu1 O7 C9 -1.1(2) 13_666 13_666
O5 C17 O9 Cu2 6.1(5) . .
C12 C17 O9 Cu2 -173.1(2) . .
O9 Cu2 O9 C17 -1.9(2) 4_756 .
O9 Cu2 O9 C17 82.0(3) 10_557 .
O9 Cu2 O9 C17 -85.7(3) 11_755 .
O11 Cu2 O9 C17 178.1(2) . .
Cu3 Cu2 O9 C17 -1.9(2) . .
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 -0.006 -0.005 -0.008 10156 3754 ' '
