#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:45:27 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180447 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/16/7211698.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_7211698
loop_
_publ_author_name
'Liu, Chun-Sen'
'Sañudo, E. Carolina'
'Hu, Min'
'Zhou, Li-Ming'
'Guo, Liang-Qi'
'Ma, Song-Tao'
'Gao, Li-Jun'
'Fang, Shao-Ming'
_publ_section_title
;
 Metal--organic coordination polymers based on a flexible
 tetrahydrofuran-2,3,4,5-tetracarboxylate ligand: syntheses, crystal
 structures, and magnetic/photoluminescent properties
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              853
_journal_paper_doi               10.1039/b912972n
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C20.25 H20 Cu2 N2 O12.75'
_chemical_formula_weight         622.46
_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                90.00
_cell_angle_beta                 124.92(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8222(18)
_cell_length_b                   23.392(5)
_cell_length_c                   15.038(5)
_cell_measurement_reflns_used    5766
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0143
_cell_measurement_theta_min      2.8159
_cell_volume                     2544.6(13)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25588
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.82
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.738
_exptl_absorpt_correction_T_max  0.9497
_exptl_absorpt_correction_T_min  0.8592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             1262
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.225
_refine_diff_density_min         -0.990
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4486
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0566
_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)+(0.0914P)²+7.5056P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1653
_refine_ls_wR_factor_ref         0.1707
_reflns_number_gt                4134
_reflns_number_total             4486
_reflns_threshold_expression     i>2sigma(I)
_cod_data_source_file            b912972n.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2544.6(11)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7211698
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
Cu1 Cu 1.27855(8) 0.64390(3) -0.06436(5) 0.0232(2) Uani 1 1 d .
Cu2 Cu 0.67225(8) 0.77524(3) 0.31500(5) 0.0264(2) Uani 1 1 d .
C1 C 0.8928(6) 0.7224(2) 0.1448(4) 0.0206(10) Uani 1 1 d .
H1A H 0.8917 0.6818 0.1282 0.025 Uiso 1 1 calc R
C2 C 0.7398(6) 0.7523(2) 0.0402(4) 0.0209(10) Uani 1 1 d .
H2A H 0.6927 0.7846 0.0591 0.025 Uiso 1 1 calc R
C3 C 1.0129(6) 0.7577(2) 0.0489(4) 0.0225(10) Uani 1 1 d .
H3A H 1.0844 0.7894 0.0478 0.027 Uiso 1 1 calc R
C4 C 1.0703(6) 0.7494(2) 0.1651(4) 0.0209(10) Uani 1 1 d .
H4A H 1.1722 0.7219 0.2026 0.025 Uiso 1 1 calc R
C5 C 0.8636(7) 0.7266(2) 0.2355(4) 0.0276(12) Uani 1 1 d .
C6 C 0.5822(6) 0.7115(2) -0.0315(4) 0.0214(10) Uani 1 1 d .
C7 C 1.0407(7) 0.7051(2) -0.0003(4) 0.0224(10) Uani 1 1 d .
C8 C 1.1273(6) 0.8054(2) 0.2300(4) 0.0243(11) Uani 1 1 d .
C9 C 0.9062(8) 0.5895(3) -0.2251(5) 0.0420(14) Uani 1 1 d .
H9A H 0.8692 0.6242 -0.2621 0.050 Uiso 1 1 calc R
C10 C 0.7796(10) 0.5447(3) -0.2652(6) 0.060(2) Uani 1 1 d .
H10A H 0.6608 0.5495 -0.3275 0.072 Uiso 1 1 calc R
C11 C 0.8332(11) 0.4929(3) -0.2108(7) 0.061(2) Uani 1 1 d .
H11C H 0.7509 0.4623 -0.2371 0.073 Uiso 1 1 calc R
C12 C 1.0121(10) 0.4866(3) -0.1158(6) 0.0465(16) Uani 1 1 d .
C13 C 1.0819(12) 0.4358(3) -0.0505(7) 0.0553(18) Uani 1 1 d .
H13A H 1.0056 0.4040 -0.0710 0.066 Uiso 1 1 calc R
C14 C 1.2488(13) 0.4334(3) 0.0364(8) 0.061(2) Uani 1 1 d .
H14A H 1.2897 0.3994 0.0755 0.073 Uiso 1 1 calc R
C15 C 1.3734(10) 0.4813(3) 0.0748(6) 0.0488(17) Uani 1 1 d .
C16 C 1.5565(12) 0.4813(3) 0.1708(7) 0.063(2) Uani 1 1 d .
H16A H 1.6056 0.4486 0.2134 0.075 Uiso 1 1 calc R
C17 C 1.6591(11) 0.5305(3) 0.1994(6) 0.060(2) Uani 1 1 d .
H17A H 1.7786 0.5314 0.2623 0.073 Uiso 1 1 calc R
C18 C 1.5838(9) 0.5797(3) 0.1337(5) 0.0437(15) Uani 1 1 d .
H18A H 1.6546 0.6128 0.1549 0.052 Uiso 1 1 calc R
C19 C 1.3126(8) 0.5319(2) 0.0145(5) 0.0357(13) Uani 1 1 d .
C20 C 1.1300(8) 0.5343(2) -0.0821(5) 0.0349(13) Uani 1 1 d .
C21 C 0.854(3) 0.9134(9) 1.0129(19) 0.047(6) Uani 0.25 1 d PDU
H21A H 0.8983 0.9505 1.0453 0.070 Uiso 0.25 1 calc PR
H21B H 0.8744 0.8867 1.0671 0.070 Uiso 0.25 1 calc PR
H21C H 0.7248 0.9155 0.9563 0.070 Uiso 0.25 1 calc PR
N1 N 1.0778(6) 0.58504(19) -0.1364(4) 0.0308(10) Uani 1 1 d .
N2 N 1.4145(6) 0.58001(19) 0.0423(4) 0.0309(10) Uani 1 1 d .
O1 O 0.7569(5) 0.76676(16) 0.2245(3) 0.0304(8) Uani 1 1 d .
O1W O 0.3132(7) 0.6902(2) 0.4678(4) 0.0585(13) Uani 1 1 d .
H1 H 0.3475 0.7248 0.4842 0.088 Uiso 1 1 d R
H2 H 0.2001 0.6942 0.4158 0.088 Uiso 1 1 d R
O2 O 0.9359(6) 0.69099(19) 0.3090(3) 0.0420(10) Uani 1 1 d .
O2W O 0.4542(12) 0.8697(4) 0.8616(6) 0.041(2) Uani 0.50 1 d PU
H3 H 0.5475 0.8741 0.8592 0.062 Uiso 0.50 1 d PR
H4 H 0.3933 0.8423 0.8638 0.062 Uiso 0.50 1 d PR
O3 O 1.1551(4) 0.79937(15) 0.3224(3) 0.0264(8) Uani 1 1 d .
O4 O 1.1501(5) 0.85022(16) 0.1950(3) 0.0341(9) Uani 1 1 d .
O5 O 0.9016(5) 0.68079(15) -0.0803(3) 0.0266(8) Uani 1 1 d .
O6 O 1.2033(5) 0.68795(17) 0.0427(3) 0.0315(9) Uani 1 1 d .
O7 O 0.5412(5) 0.69762(17) -0.1227(3) 0.0309(8) Uani 1 1 d .
O8 O 0.5018(5) 0.69233(16) 0.0103(3) 0.0280(8) Uani 1 1 d .
O9 O 0.8216(4) 0.77383(14) -0.0130(3) 0.0222(7) Uani 1 1 d .
O10 O 0.5069(5) 0.7074(2) 0.2470(3) 0.0445(11) Uani 1 1 d .
H10B H 0.5032 0.6892 0.1969 0.067 Uiso 1 1 d R
H10C H 0.4402 0.6968 0.2681 0.067 Uiso 1 1 d R
O11 O 0.4714(6) 0.8443(2) 0.1870(3) 0.0482(11) Uani 1 1 d .
H11A H 0.4740 0.8515 0.1324 0.072 Uiso 1 1 d R
H11B H 0.3965 0.8622 0.1954 0.072 Uiso 1 1 d R
O12 O 0.952(3) 0.8950(7) 0.9687(14) 0.054(4) Uani 0.25 1 d PDU
H12 H 0.9975 0.9225 0.9581 0.082 Uiso 0.25 1 d PR
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'
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
O3 Cu1 O8 89.00(15) 4_575 1_655
O3 Cu1 N1 96.77(17) 4_575 .
O8 Cu1 N1 171.30(17) 1_655 .
O3 Cu1 N2 173.12(17) 4_575 .
O8 Cu1 N2 91.58(17) 1_655 .
N1 Cu1 N2 81.91(19) . .
O3 Cu1 O6 93.81(14) 4_575 .
O8 Cu1 O6 86.49(14) 1_655 .
N1 Cu1 O6 99.56(16) . .
N2 Cu1 O6 93.07(16) . .
O1 Cu2 O7 162.77(16) . 4_576
O1 Cu2 O10 91.24(17) . .
O7 Cu2 O10 92.52(18) 4_576 .
O1 Cu2 O5 89.00(15) . 4_576
O7 Cu2 O5 93.71(15) 4_576 4_576
O10 Cu2 O5 158.02(16) . 4_576
O1 Cu2 O11 84.62(16) . .
O7 Cu2 O11 78.21(15) 4_576 .
O10 Cu2 O11 98.02(17) . .
O5 Cu2 O11 103.88(15) 4_576 .
O1 Cu2 O9 121.32(14) . 4_576
O7 Cu2 O9 75.64(13) 4_576 4_576
O10 Cu2 O9 87.78(15) . 4_576
O5 Cu2 O9 73.44(13) 4_576 4_576
O11 Cu2 O9 153.43(13) . 4_576
C5 C1 C2 112.8(4) . .
C5 C1 C4 117.8(4) . .
C2 C1 C4 102.3(4) . .
C5 C1 H1A 107.9 . .
C2 C1 H1A 107.9 . .
C4 C1 H1A 107.9 . .
O9 C2 C6 111.9(4) . .
O9 C2 C1 107.6(4) . .
C6 C2 C1 110.6(4) . .
O9 C2 H2A 108.9 . .
C6 C2 H2A 108.9 . .
C1 C2 H2A 108.9 . .
O9 C3 C7 110.7(4) . .
O9 C3 C4 105.8(4) . .
C7 C3 C4 114.4(4) . .
O9 C3 H3A 108.6 . .
C7 C3 H3A 108.6 . .
C4 C3 H3A 108.6 . .
C3 C4 C8 113.1(4) . .
C3 C4 C1 101.0(4) . .
C8 C4 C1 113.5(4) . .
C3 C4 H4A 109.6 . .
C8 C4 H4A 109.6 . .
C1 C4 H4A 109.6 . .
O2 C5 O1 125.6(5) . .
O2 C5 C1 119.5(5) . .
O1 C5 C1 114.9(4) . .
O7 C6 O8 124.1(5) . .
O7 C6 C2 121.3(4) . .
O8 C6 C2 114.6(4) . .
O6 C7 O5 123.4(5) . .
O6 C7 C3 117.4(4) . .
O5 C7 C3 119.2(4) . .
O4 C8 O3 125.4(5) . .
O4 C8 C4 121.7(4) . .
O3 C8 C4 112.9(4) . .
N1 C9 C10 123.0(6) . .
N1 C9 H9A 118.5 . .
C10 C9 H9A 118.5 . .
C11 C10 C9 119.0(7) . .
C11 C10 H10A 120.5 . .
C9 C10 H10A 120.5 . .
C10 C11 C12 119.8(6) . .
C10 C11 H11C 120.1 . .
C12 C11 H11C 120.1 . .
C11 C12 C20 116.9(6) . .
C11 C12 C13 125.0(6) . .
C20 C12 C13 118.1(7) . .
C14 C13 C12 121.4(6) . .
C14 C13 H13A 119.3 . .
C12 C13 H13A 119.3 . .
C13 C14 C15 122.5(7) . .
C13 C14 H14A 118.7 . .
C15 C14 H14A 118.7 . .
C19 C15 C16 116.7(6) . .
C19 C15 C14 118.6(7) . .
C16 C15 C14 124.7(7) . .
C17 C16 C15 118.6(6) . .
C17 C16 H16A 120.7 . .
C15 C16 H16A 120.7 . .
C16 C17 C18 120.2(7) . .
C16 C17 H17A 119.9 . .
C18 C17 H17A 119.9 . .
N2 C18 C17 121.9(7) . .
N2 C18 H18A 119.0 . .
C17 C18 H18A 119.0 . .
N2 C19 C15 124.4(6) . .
N2 C19 C20 116.6(5) . .
C15 C19 C20 118.9(6) . .
N1 C20 C12 123.3(6) . .
N1 C20 C19 116.2(5) . .
C12 C20 C19 120.5(6) . .
O12 C21 H21A 109.5 . .
O12 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
O12 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C9 N1 C20 118.0(5) . .
C9 N1 Cu1 129.4(4) . .
C20 N1 Cu1 112.6(4) . .
C18 N2 C19 118.1(5) . .
C18 N2 Cu1 129.3(4) . .
C19 N2 Cu1 112.7(4) . .
C5 O1 Cu2 123.3(3) . .
H1 O1W H2 101.4 . .
H3 O2W H4 137.9 . .
C8 O3 Cu1 123.1(3) . 4_576
C7 O5 Cu2 121.0(3) . 4_575
C7 O6 Cu1 118.9(3) . .
C6 O7 Cu2 124.2(3) . 4_575
C6 O8 Cu1 125.5(3) . 1_455
C3 O9 C2 109.0(3) . .
C3 O9 Cu2 106.7(3) . 4_575
C2 O9 Cu2 106.8(3) . 4_575
Cu2 O10 H10B 120.0 . .
Cu2 O10 H10C 120.0 . .
H10B O10 H10C 120.0 . .
Cu2 O11 H11A 120.0 . .
Cu2 O11 H11B 120.0 . .
H11A O11 H11B 120.0 . .
C21 O12 H12 110.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O3 1.930(3) 4_575
Cu1 O8 1.973(3) 1_655
Cu1 N1 2.002(4) .
Cu1 N2 2.011(4) .
Cu1 O6 2.306(4) .
Cu2 O1 1.901(3) .
Cu2 O7 1.965(3) 4_576
Cu2 O10 1.996(4) .
Cu2 O5 1.996(4) 4_576
Cu2 O11 2.357(4) .
Cu2 O9 2.417(3) 4_576
C1 C5 1.530(7) .
C1 C2 1.535(6) .
C1 C4 1.549(6) .
C1 H1A 0.9800 .
C2 O9 1.440(5) .
C2 C6 1.513(7) .
C2 H2A 0.9800 .
C3 O9 1.435(6) .
C3 C7 1.526(7) .
C3 C4 1.527(6) .
C3 H3A 0.9800 .
C4 C8 1.535(7) .
C4 H4A 0.9800 .
C5 O2 1.231(7) .
C5 O1 1.272(6) .
C6 O7 1.244(6) .
C6 O8 1.269(6) .
C7 O6 1.255(6) .
C7 O5 1.259(6) .
C8 O4 1.240(6) .
C8 O3 1.273(6) .
C9 N1 1.331(7) .
C9 C10 1.393(9) .
C9 H9A 0.9300 .
C10 C11 1.386(11) .
C10 H10A 0.9300 .
C11 C12 1.404(11) .
C11 H11C 0.9300 .
C12 C20 1.407(8) .
C12 C13 1.437(10) .
C13 C14 1.294(11) .
C13 H13A 0.9300 .
C14 C15 1.439(11) .
C14 H14A 0.9300 .
C15 C19 1.398(8) .
C15 C16 1.423(11) .
C16 C17 1.373(11) .
C16 H16A 0.9300 .
C17 C18 1.411(9) .
C17 H17A 0.9300 .
C18 N2 1.330(8) .
C18 H18A 0.9300 .
C19 N2 1.348(7) .
C19 C20 1.425(8) .
C20 N1 1.362(7) .
C21 O12 1.424(5) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
O1W H1 0.8500 .
O1W H2 0.8499 .
O2W H3 0.8500 .
O2W H4 0.8500 .
O3 Cu1 1.930(3) 4_576
O5 Cu2 1.996(3) 4_575
O7 Cu2 1.965(3) 4_575
O8 Cu1 1.973(3) 1_455
O9 Cu2 2.417(3) 4_575
O10 H10B 0.8500 .
O10 H10C 0.8499 .
O11 H11A 0.8499 .
O11 H11B 0.8499 .
O12 H12 0.8201 .
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
C5 C1 C2 O9 148.6(4) . .
C4 C1 C2 O9 21.1(5) . .
C5 C1 C2 C6 -89.0(5) . .
C4 C1 C2 C6 143.6(4) . .
O9 C3 C4 C8 -84.6(4) . .
C7 C3 C4 C8 153.3(4) . .
O9 C3 C4 C1 37.1(5) . .
C7 C3 C4 C1 -85.0(4) . .
C5 C1 C4 C3 -158.6(4) . .
C2 C1 C4 C3 -34.4(4) . .
C5 C1 C4 C8 -37.2(6) . .
C2 C1 C4 C8 87.0(5) . .
C2 C1 C5 O2 156.9(5) . .
C4 C1 C5 O2 -84.3(6) . .
C2 C1 C5 O1 -20.3(6) . .
C4 C1 C5 O1 98.4(5) . .
O9 C2 C6 O7 3.4(6) . .
C1 C2 C6 O7 -116.6(5) . .
O9 C2 C6 O8 -178.3(4) . .
C1 C2 C6 O8 61.7(5) . .
O9 C3 C7 O6 176.5(4) . .
C4 C3 C7 O6 -64.1(6) . .
O9 C3 C7 O5 -4.2(6) . .
C4 C3 C7 O5 115.2(5) . .
C3 C4 C8 O4 -10.3(6) . .
C1 C4 C8 O4 -124.6(5) . .
C3 C4 C8 O3 172.6(4) . .
C1 C4 C8 O3 58.3(5) . .
N1 C9 C10 C11 0.0(11) . .
C9 C10 C11 C12 1.0(11) . .
C10 C11 C12 C20 -1.2(10) . .
C10 C11 C12 C13 177.9(7) . .
C11 C12 C13 C14 -179.8(7) . .
C20 C12 C13 C14 -0.7(10) . .
C12 C13 C14 C15 1.5(12) . .
C13 C14 C15 C19 -1.3(11) . .
C13 C14 C15 C16 178.6(7) . .
C19 C15 C16 C17 1.4(10) . .
C14 C15 C16 C17 -178.4(7) . .
C15 C16 C17 C18 -0.6(11) . .
C16 C17 C18 N2 -1.0(11) . .
C16 C15 C19 N2 -0.8(9) . .
C14 C15 C19 N2 179.0(6) . .
C16 C15 C19 C20 -179.7(6) . .
C14 C15 C19 C20 0.2(8) . .
C11 C12 C20 N1 0.4(9) . .
C13 C12 C20 N1 -178.7(5) . .
C11 C12 C20 C19 178.8(6) . .
C13 C12 C20 C19 -0.4(9) . .
N2 C19 C20 N1 0.1(7) . .
C15 C19 C20 N1 179.1(5) . .
N2 C19 C20 C12 -178.4(5) . .
C15 C19 C20 C12 0.6(8) . .
C10 C9 N1 C20 -0.8(9) . .
C10 C9 N1 Cu1 -178.9(5) . .
C12 C20 N1 C9 0.6(8) . .
C19 C20 N1 C9 -177.8(5) . .
C12 C20 N1 Cu1 179.0(4) . .
C19 C20 N1 Cu1 0.6(6) . .
O3 Cu1 N1 C9 -9.4(5) 4_575 .
O8 Cu1 N1 C9 -140.7(10) 1_655 .
N2 Cu1 N1 C9 177.5(5) . .
O6 Cu1 N1 C9 85.7(5) . .
O3 Cu1 N1 C20 172.4(4) 4_575 .
O8 Cu1 N1 C20 41.1(12) 1_655 .
N2 Cu1 N1 C20 -0.8(4) . .
O6 Cu1 N1 C20 -92.6(4) . .
C17 C18 N2 C19 1.6(9) . .
C17 C18 N2 Cu1 -179.6(5) . .
C15 C19 N2 C18 -0.7(8) . .
C20 C19 N2 C18 178.2(5) . .
C15 C19 N2 Cu1 -179.7(4) . .
C20 C19 N2 Cu1 -0.8(6) . .
O3 Cu1 N2 C18 102.6(14) 4_575 .
O8 Cu1 N2 C18 7.8(5) 1_655 .
N1 Cu1 N2 C18 -178.0(5) . .
O6 Cu1 N2 C18 -78.7(5) . .
O3 Cu1 N2 C19 -78.5(15) 4_575 .
O8 Cu1 N2 C19 -173.4(4) 1_655 .
N1 Cu1 N2 C19 0.8(4) . .
O6 Cu1 N2 C19 100.1(4) . .
O2 C5 O1 Cu2 -5.5(7) . .
C1 C5 O1 Cu2 171.6(3) . .
O7 Cu2 O1 C5 -174.3(5) 4_576 .
O10 Cu2 O1 C5 -71.7(4) . .
O5 Cu2 O1 C5 86.4(4) 4_576 .
O11 Cu2 O1 C5 -169.6(4) . .
O9 Cu2 O1 C5 16.5(4) 4_576 .
O4 C8 O3 Cu1 -10.9(7) . 4_576
C4 C8 O3 Cu1 166.1(3) . 4_576
O6 C7 O5 Cu2 -151.9(4) . 4_575
C3 C7 O5 Cu2 28.9(6) . 4_575
O5 C7 O6 Cu1 31.7(6) . .
C3 C7 O6 Cu1 -149.0(3) . .
O3 Cu1 O6 C7 45.9(4) 4_575 .
O8 Cu1 O6 C7 134.7(4) 1_655 .
N1 Cu1 O6 C7 -51.6(4) . .
N2 Cu1 O6 C7 -133.9(4) . .
O8 C6 O7 Cu2 -177.3(4) . 4_575
C2 C6 O7 Cu2 0.8(7) . 4_575
O7 C6 O8 Cu1 -7.4(7) . 1_455
C2 C6 O8 Cu1 174.3(3) . 1_455
C7 C3 O9 C2 99.4(4) . .
C4 C3 O9 C2 -25.1(5) . .
C7 C3 O9 Cu2 -15.6(4) . 4_575
C4 C3 O9 Cu2 -140.0(3) . 4_575
C6 C2 O9 C3 -119.7(4) . .
C1 C2 O9 C3 2.0(5) . .
C6 C2 O9 Cu2 -4.8(4) . 4_575
C1 C2 O9 Cu2 116.9(3) . 4_575
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 0.500 0.500 0.500 90 4 ' '
2 0.500 1.000 1.000 90 4 ' '
