#------------------------------------------------------------------------------
#$Date: 2019-11-24 01:05:26 +0200 (Sun, 24 Nov 2019) $
#$Revision: 235898 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/36/1553690.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_1553690
loop_
_publ_author_name
'Chen, Fengli'
'Bai, Dongjie'
'Wang, Yao'
'Jiang, Donghao'
'He, Yabing'
_publ_section_title
;
 A family of ssa-type copper-based MOFs constructed from unsymmetrical
 diisophthalates: synthesis, characterization and selective gas adsorption
;
_journal_issue                   11
_journal_name_full               'Materials Chemistry Frontiers'
_journal_page_first              2283
_journal_paper_doi               10.1039/C7QM00302A
_journal_volume                  1
_journal_year                    2017
_chemical_formula_moiety         'C26 H16 Cu2 O10 [4DMF.2H2O]'
_chemical_formula_sum            'C38 H48 Cu2 N4 O16'
_chemical_formula_weight         943.88
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-07-31 deposited with the CCDC.
2017-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   18.3150(7)
_cell_length_b                   18.3150(7)
_cell_length_c                   26.7665(14)
_cell_measurement_reflns_used    23236
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74
_cell_measurement_theta_min      1
_cell_volume                     7775.6(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            23236
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.004
_diffrn_reflns_theta_min         4.322
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.539
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_description       block
_exptl_crystal_F_000             2940
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_platon_squeeze_details
' the residual electron density of 1038 electrons per unit cell was tentatively assigned to 4 DMF and 2 H2O, which were mainly established according to the elemental analysis'
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2905
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1969
_refine_ls_R_factor_gt           0.1205
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3686
_refine_ls_wR_factor_ref         0.4127
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1031
_reflns_number_total             2905
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7qm00302a2.cif
_cod_data_source_block           ZJNU-74
_cod_original_cell_volume        7775.6(7)
_cod_database_code               1553690
_shelx_shelxl_version_number     2014/7
_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-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-y, -x, -z+1/2'
'x-y, -y, -z'
'x, x-y, -z+1/2'
'y, x, -z'
'-x+y, y, -z+1/2'
'-x, -x+y, -z'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'
'y, x, z-1/2'
'-x+y, y, z'
'-x, -x+y, z-1/2'
'-y, -x, z'
'x-y, -y, z-1/2'
'x, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.4469(5) 0.0871(6) 0.0406(4) 0.145(3) Uani 1 1 d D U .
C2 C 0.4200(5) 0.1443(6) 0.0614(3) 0.168(3) Uani 1 1 d D U .
C3 C 0.4425(7) 0.2213(3) 0.0369(4) 0.149(2) Uani 1 2 d DS TU P
H3 H 0.4708 0.2354 0.0065 0.179 Uiso 1 2 d R U P
C4 C 0.3779(8) 0.1265(8) 0.1066(5) 0.242(6) Uani 1 1 d D U .
H4 H 0.3736 0.0818 0.1253 0.291 Uiso 1 1 d R U .
C5 C 0.3420(13) 0.1710(6) 0.1255(8) 0.312(2) Uani 1 2 d DS TU P
Cu1 Cu 0.52467(4) 0.04935(9) -0.04055(6) 0.1539(11) Uani 1 2 d S T P
O1 O 0.4795(4) 0.1086(3) -0.0035(2) 0.162(2) Uani 1 1 d D . .
O2 O 0.4380(5) 0.0262(4) 0.0652(2) 0.190(3) Uani 1 1 d D . .
O1W O 0.5640(3) 0.1280(6) -0.1029(3) 0.233(5) Uani 1 2 d S T P
C6 C 0.2661(3) 0.1412(6) 0.1582(3) 0.225(13) Uani 0.25 1 d DR U P
C7 C 0.1809(3) 0.1056(6) 0.1502(3) 0.57(2) Uani 0.25 1 d R U P
H7A H 0.1596 0.0981 0.1167 0.680 Uiso 0.25 1 d R U P
C8 C 0.1245(3) 0.0799(6) 0.1912(3) 1.30(2) Uani 0.25 1 d R U P
H8A H 0.0650 0.0550 0.1853 1.557 Uiso 0.25 1 d R U P
C9 C 0.1545(3) 0.0903(6) 0.2392(3) 0.50(2) Uani 0.25 1 d R U P
H9A H 0.1160 0.0768 0.2666 0.598 Uiso 0.25 1 d R U P
C10 C 0.2421(3) 0.1211(6) 0.2500(3) 0.182(2) Uani 1 4 d R TU P
C11 C 0.2752(3) 0.1376(6) 0.2980(3) 0.113(2) Uani 0.5 2 d R TU P
H11A H 0.2375 0.1187 0.3261 0.136 Uiso 0.5 2 d R U P
C12 C 0.3604(3) 0.1802(6) 0.3060(3) 0.226(2) Uani 0.5 2 d R TU P
C13 C 0.4168(3) 0.1999(6) 0.2651(3) 0.49(2) Uani 0.25 1 d R U P
H13A H 0.4751 0.2177 0.2708 0.588 Uiso 0.25 1 d R U P
C14 C 0.3868(3) 0.1934(6) 0.2170(3) 0.172(2) Uani 0.5 2 d R TU P
H14A H 0.4258 0.2186 0.1899 0.206 Uiso 0.25 1 d R U P
C15 C 0.2992(3) 0.1496(6) 0.2074(3) 0.207(2) Uani 0.5 2 d R TU P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O2 C1 O1 126.6(9) . .
O2 C1 C2 120.0(9) . .
O1 C1 C2 113.4(8) . .
C4 C2 C3 119.4(9) . .
C4 C2 C1 120.7(9) . .
C3 C2 C1 119.8(8) . .
C2 C3 C2 116.3(11) 24 .
C2 C3 H3 121.8 24 .
C2 C3 H3 121.8 . .
C5 C4 C2 124.0(12) . .
C5 C4 H4 117.9 . .
C2 C4 H4 118.1 . .
C4 C5 C4 112.6(15) 24 .
C4 C5 C6 129.2(9) 24 24
C4 C5 C6 117.8(8) . 24
C4 C5 C6 117.8(8) 24 .
C4 C5 C6 129.2(9) . .
C6 C5 C6 11.5(6) 24 .
C4 C5 C12 107.5(14) 24 16_556
C4 C5 C12 107.4(13) . 16_556
C6 C5 C12 63.2(7) 24 16_556
C6 C5 C12 63.2(7) . 16_556
O1 Cu1 O1 90.2(4) . 20_655
O1 Cu1 O2 88.4(3) . 8
O1 Cu1 O2 167.5(3) 20_655 8
O1 Cu1 O2 167.5(3) . 13_655
O1 Cu1 O2 88.4(3) 20_655 13_655
O2 Cu1 O2 90.3(5) 8 13_655
O1 Cu1 O1W 96.9(3) . .
O1 Cu1 O1W 96.9(3) 20_655 .
O2 Cu1 O1W 95.6(3) 8 .
O2 Cu1 O1W 95.6(3) 13_655 .
O1 Cu1 Cu1 82.44(19) . 13_655
O1 Cu1 Cu1 82.44(19) 20_655 13_655
O2 Cu1 Cu1 85.11(19) 8 13_655
O2 Cu1 Cu1 85.11(19) 13_655 13_655
O1W Cu1 Cu1 179.0(3) . 13_655
C1 O1 Cu1 124.0(6) . .
C1 O2 Cu1 121.9(6) . 13_655
C6 C6 C11 82.80(11) 24 16_556
C6 C6 C7 95.3 24 .
C11 C6 C7 106.49(11) 16_556 .
C6 C6 C15 84.0 24 .
C11 C6 C15 14.68(10) 16_556 .
C7 C6 C15 121.0 . .
C6 C6 C7 72.7(6) 24 24
C11 C6 C7 102.92(12) 16_556 24
C7 C6 C7 22.7(6) . 24
C15 C6 C7 116.99(17) . 24
C6 C6 C5 84.3(3) 24 .
C11 C6 C5 117.8(9) 16_556 .
C7 C6 C5 135.2(10) . .
C15 C6 C5 103.5(10) . .
C7 C6 C5 129.9(10) 24 .
C6 C6 C12 85.2 24 16_556
C11 C6 C12 50.1(4) 16_556 16_556
C7 C6 C12 156.4(5) . 16_556
C15 C6 C12 35.5(5) . 16_556
C7 C6 C12 147.8(4) 24 16_556
C5 C6 C12 68.3(10) . 16_556
C7 C7 C6 84.6 24 .
C7 C7 C8 91.8 24 .
C6 C7 C8 120.3 . .
C7 C7 C6 72.7(6) 24 24
C6 C7 C6 12.0(6) . 24
C8 C7 C6 119.34(8) . 24
C7 C7 C8 67.0(5) 24 24
C6 C7 C8 115.16(17) . 24
C8 C7 C8 24.8(5) . 24
C6 C7 C8 109.0(6) 24 24
C7 C7 H7A 93.5 24 .
C6 C7 H7A 119.9 . .
C8 C7 H7A 119.9 . .
C6 C7 H7A 119.4 24 .
C8 C7 H7A 119.0 24 .
C8 C8 C9 86.5 24 .
C8 C8 C7 88.2 24 .
C9 C8 C7 120.3 . .
C8 C8 C9 67.8(6) 24 24
C9 C8 C9 18.8(6) . 24
C7 C8 C9 117.20(14) . 24
C8 C8 C7 67.0(5) 24 24
C9 C8 C7 116.26(15) . 24
C7 C8 C7 21.2(5) . 24
C9 C8 C7 106.5(6) 24 24
C8 C8 C9 87.5 24 16_556
C9 C8 C9 6.04(14) . 16_556
C7 C8 C9 126.29(13) . 16_556
C9 C8 C9 20.6(5) 24 16_556
C7 C8 C9 122.0(2) 24 16_556
C8 C8 C9 73.7(5) 24 9
C9 C8 C9 14.1(4) . 9
C7 C8 C9 124.1(2) . 9
C9 C8 C9 8.21(18) 24 9
C7 C8 C9 114.6(6) 24 9
C9 C8 C9 13.8(5) 16_556 9
C8 C8 H8A 95.3 24 .
C9 C8 H8A 119.9 . .
C7 C8 H8A 119.9 . .
C9 C8 H8A 119.5 24 .
C7 C8 H8A 119.5 24 .
C9 C8 H8A 113.8 16_556 .
C9 C8 H8A 114.2 9 .
C9 C9 C9 90.0 24 16_556
C9 C9 C9 50.4(14) 24 9
C9 C9 C9 39.6(14) 16_556 9
C9 C9 C8 93.5 24 .
C9 C9 C8 159.4 16_556 .
C9 C9 C8 139.4(12) 9 .
C9 C9 C10 80.4 24 .
C9 C9 C10 78.4 16_556 .
C9 C9 C10 74.9 9 .
C8 C9 C10 122.1 . .
C9 C9 C8 67.7(6) 24 24
C9 C9 C8 150.2(4) 16_556 24
C9 C9 C8 115.3(18) 9 24
C8 C9 C8 25.7(6) . 24
C10 C9 C8 114.9(2) . 24
C9 C9 C8 92.5 24 16_556
C9 C9 C8 14.53(13) 16_556 16_556
C9 C9 C8 44.1(14) 9 16_556
C8 C9 C8 144.91(13) . 16_556
C10 C9 C8 92.97(13) . 16_556
C8 C9 C8 141.0(3) 24 16_556
C9 C9 C8 73.7(5) 24 9
C9 C9 C8 21.5(4) 16_556 9
C9 C9 C8 26.5(9) 9 9
C8 C9 C8 143.7(2) . 9
C10 C9 C8 89.80(11) . 9
C8 C9 C8 128.7(8) 24 9
C8 C9 C8 18.8(5) 16_556 9
C9 C9 H9A 96.3 24 .
C9 C9 H9A 40.2 16_556 .
C9 C9 H9A 58.8 9 .
C8 C9 H9A 119.3 . .
C10 C9 H9A 118.6 . .
C8 C9 H9A 120.1 24 .
C8 C9 H9A 25.6 16_556 .
C8 C9 H9A 33.8 9 .
C11 C10 C11 135.6(3) 16_556 .
C11 C10 C9 100.3(3) 16_556 24
C11 C10 C9 123.40(7) . 24
C11 C10 C9 100.3(3) 16_556 .
C11 C10 C9 123.4 . .
C9 C10 C9 19.1(6) 24 .
C11 C10 C9 123.4(10) 16_556 9
C11 C10 C9 100.4(7) . 9
C9 C10 C9 23.1(7) 24 9
C9 C10 C9 30.1(6) . 9
C11 C10 C9 123.4(10) 16_556 16_556
C11 C10 C9 100.4(7) . 16_556
C9 C10 C9 30.1(6) 24 16_556
C9 C10 C9 23.1(7) . 16_556
C9 C10 C9 19.1(6) 9 16_556
C11 C10 C15 16.2(3) 16_556 .
C11 C10 C15 119.3 . .
C9 C10 C15 116.33(5) 24 .
C9 C10 C15 116.3 . .
C9 C10 C15 139.2(7) 9 .
C9 C10 C15 139.2(7) 16_556 .
C11 C10 C15 119.35(16) 16_556 16_556
C11 C10 C15 16.2(4) . 16_556
C9 C10 C15 139.2(4) 24 16_556
C9 C10 C15 139.2(4) . 16_556
C9 C10 C15 116.3(11) 9 16_556
C9 C10 C15 116.3(11) 16_556 16_556
C15 C10 C15 103.1(4) . 16_556
C15 C11 C6 118(2) 16_556 9
C15 C11 C6 118(2) 16_556 16_556
C6 C11 C6 14.4(8) 9 16_556
C15 C11 C12 30(2) 16_556 .
C6 C11 C12 88.00(11) 9 .
C6 C11 C12 88.00(11) 16_556 .
C15 C11 C10 91(2) 16_556 .
C6 C11 C10 150.0(2) 9 .
C6 C11 C10 150.00(12) 16_556 .
C12 C11 C10 121.2 . .
C15 C11 C14 8.0(18) 16_556 16_556
C6 C11 C14 109.6(6) 9 16_556
C6 C11 C14 109.6(6) 16_556 16_556
C12 C11 C14 21.8(5) . 16_556
C10 C11 C14 99.5(6) . 16_556
C15 C11 H11A 149.3 16_556 .
C6 C11 H11A 32.3 9 .
C6 C11 H11A 32.3 16_556 .
C12 C11 H11A 119.5 . .
C10 C11 H11A 119.3 . .
C14 C11 H11A 141.3 16_556 .
C14 C12 C15 104.0(17) 16_556 16_556
C14 C12 C11 115.3(8) 16_556 .
C15 C12 C11 11.3(9) 16_556 .
C14 C12 C13 8.0(5) 16_556 .
C15 C12 C13 108.9(9) 16_556 .
C11 C12 C13 120.0 . .
C14 C12 C13 8.0(6) 16_556 24
C15 C12 C13 108.9(9) 16_556 24
C11 C12 C13 120.0 . 24
C13 C12 C13 12.6(6) . 24
C14 C12 C6 156.5(13) 16_556 9
C15 C12 C6 53.1(5) 16_556 9
C11 C12 C6 41.9(5) . 9
C13 C12 C6 158.8(6) . 9
C13 C12 C6 161.9(5) 24 9
C14 C12 C6 156.5(12) 16_556 16_556
C15 C12 C6 53.1(4) 16_556 16_556
C11 C12 C6 41.9(5) . 16_556
C13 C12 C6 161.9(5) . 16_556
C13 C12 C6 158.8(5) 24 16_556
C6 C12 C6 9.6(5) 9 16_556
C14 C12 C5 154.7(11) 16_556 16_556
C15 C12 C5 101.2(10) 16_556 16_556
C11 C12 C5 90.0(6) . 16_556
C13 C12 C5 149.2(6) . 16_556
C13 C12 C5 149.2(6) 24 16_556
C6 C12 C5 48.5(7) 9 16_556
C6 C12 C5 48.5(7) 16_556 16_556
C13 C13 C14 77.0(2) 24 16_556
C13 C13 C13 90.0 24 16_556
C14 C13 C13 133.8(11) 16_556 16_556
C13 C13 C13 68.9(12) 24 9
C14 C13 C13 124.4(8) 16_556 9
C13 C13 C13 21.1(12) 16_556 9
C13 C13 C14 83.5 24 .
C14 C13 C14 112.6(11) 16_556 .
C13 C13 C14 21.2 16_556 .
C13 C13 C14 24.5(7) 9 .
C13 C13 C12 83.7 24 .
C14 C13 C12 8.6(9) 16_556 .
C13 C13 C12 140.3 16_556 .
C13 C13 C12 132.7(6) 9 .
C14 C13 C12 119.3 . .
C13 C13 C15 85.6 24 16_556
C14 C13 C15 25.0(5) 16_556 16_556
C13 C13 C15 111.5(5) 16_556 16_556
C13 C13 C15 108.3(3) 9 16_556
C14 C13 C15 90.8(5) . 16_556
C12 C13 C15 29.1(5) . 16_556
C13 C13 H13A 102.5 24 .
C14 C13 H13A 126.7 16_556 .
C13 C13 H13A 99.2 16_556 .
C13 C13 H13A 103.1 9 .
C14 C13 H13A 120.4 . .
C12 C13 H13A 120.4 . .
C15 C13 H13A 148.3 16_556 .
C13 C14 C13 26.0(12) 16_556 9
C13 C14 C12 163.4(13) 16_556 16_556
C13 C14 C12 163.4(14) 9 16_556
C13 C14 C13 24.9(11) 16_556 .
C13 C14 C13 31.1(10) 9 .
C12 C14 C13 164.6(7) 16_556 .
C13 C14 C13 31.1(9) 16_556 24
C13 C14 C13 24.9(10) 9 24
C12 C14 C13 164.6(8) 16_556 24
C13 C14 C13 13.0(6) . 24
C13 C14 C15 143.1(9) 16_556 .
C13 C14 C15 143.1(11) 9 .
C12 C14 C15 45.3(8) 16_556 .
C13 C14 C15 120.5 . .
C13 C14 C15 120.5 24 .
C13 C14 C14 46.2(11) 16_556 16_556
C13 C14 C14 46.2(10) 9 16_556
C12 C14 C14 145.7(8) 16_556 16_556
C13 C14 C14 21.2 . 16_556
C13 C14 C14 21.24(19) 24 16_556
C15 C14 C14 100.5 . 16_556
C13 C14 C11 145.2(14) 16_556 16_556
C13 C14 C11 145.2(16) 9 16_556
C12 C14 C11 43.0(2) 16_556 16_556
C13 C14 C11 122.8(5) . 16_556
C13 C14 C11 122.8(6) 24 16_556
C15 C14 C11 2.3(6) . 16_556
C14 C14 C11 102.8(5) 16_556 16_556
C13 C14 H14A 96.1 16_556 .
C13 C14 H14A 93.3 9 .
C12 C14 H14A 74.8 16_556 .
C13 C14 H14A 119.7 . .
C13 C14 H14A 118.1 24 .
C15 C14 H14A 119.7 . .
C14 C14 H14A 139.2 16_556 .
C11 C14 H14A 117.5 16_556 .
C11 C15 C12 139(3) 16_556 16_556
C11 C15 C14 170(2) 16_556 .
C12 C15 C14 30.7(9) 16_556 .
C11 C15 C6 48(2) 16_556 24
C12 C15 C6 91.4(9) 16_556 24
C14 C15 C6 122.0 . 24
C11 C15 C6 48(2) 16_556 .
C12 C15 C6 91.4(9) 16_556 .
C14 C15 C6 122.0 . .
C6 C15 C6 12.0(6) 24 .
C11 C15 C10 72(2) 16_556 .
C12 C15 C10 148.7(9) 16_556 .
C14 C15 C10 118.0 . .
C6 C15 C10 119.7 24 .
C6 C15 C10 119.7 . .
C11 C15 C13 175.5(7) 16_556 16_556
C12 C15 C13 42.0(5) 16_556 16_556
C14 C15 C13 11.9(4) . 16_556
C6 C15 C13 132.2(5) 24 16_556
C6 C15 C13 133.5(5) . 16_556
C10 C15 C13 106.8(5) . 16_556
C11 C15 C13 175.5(10) 16_556 9
C12 C15 C13 42.0(4) 16_556 9
C14 C15 C13 11.9(5) . 9
C6 C15 C13 133.5(5) 24 9
C6 C15 C13 132.2(4) . 9
C10 C15 C13 106.8(5) . 9
C13 C15 C13 8.9(4) 16_556 9
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.235(9) .
C1 O1 1.291(9) .
C1 C2 1.473(10) .
C2 C4 1.381(11) .
C2 C3 1.417(9) .
C3 C2 1.417(9) 24
C3 H3 0.9299 .
C4 C5 1.375(11) .
C4 H4 0.9300 .
C5 C4 1.375(11) 24
C5 C6 1.495(15) 24
C5 C6 1.495(15) .
C5 C12 1.86(2) 16_556
Cu1 O1 1.935(6) .
Cu1 O1 1.935(6) 20_655
Cu1 O2 1.939(7) 8
Cu1 O2 1.939(7) 13_655
Cu1 O1W 2.083(8) .
Cu1 Cu1 2.676(3) 13_655
O2 Cu1 1.939(7) 13_655
C6 C6 0.299(16) 24
C6 C11 1.190(18) 16_556
C6 C7 1.3747 .
C6 C15 1.4248 .
C6 C7 1.434(5) 24
C6 C12 1.782(10) 16_556
C7 C7 0.555(16) 24
C7 C8 1.4151 .
C7 C6 1.434(5) 24
C7 C8 1.536(6) 24
C7 H7A 0.9600 .
C8 C8 0.645(16) 24
C8 C9 1.3745 .
C8 C9 1.482(6) 24
C8 C7 1.536(6) 24
C8 C9 1.925(17) 16_556
C8 C9 2.003(16) 9
C8 H8A 0.9602 .
C9 C9 0.478(16) 24
C9 C9 0.577(18) 16_556
C9 C9 0.749(14) 9
C9 C10 1.4396 .
C9 C8 1.482(6) 24
C9 C8 1.925(17) 16_556
C9 C8 2.003(16) 9
C9 H9A 0.9602 .
C10 C11 1.388(17) 16_556
C10 C11 1.3875 .
C10 C9 1.440(3) 24
C10 C9 1.440(4) 9
C10 C9 1.440(4) 16_556
C10 C15 1.4559 .
C10 C15 1.456(14) 16_556
C11 C15 0.407(6) 16_556
C11 C6 1.190(17) 9
C11 C6 1.190(18) 16_556
C11 C12 1.3682 .
C11 C14 1.816(4) 16_556
C11 H11A 0.9601 .
C12 C14 0.745(15) 16_556
C12 C15 1.035(6) 16_556
C12 C13 1.4229 .
C12 C13 1.4229(17) 24
C12 C6 1.782(9) 9
C12 C6 1.782(10) 16_556
C12 C5 1.86(2) 16_556
C13 C13 0.312(16) 24
C13 C14 0.693(12) 16_556
C13 C13 0.807(18) 16_556
C13 C13 0.865(16) 9
C13 C14 1.3807 .
C13 C15 2.012(7) 16_556
C13 H13A 0.9600 .
C14 C13 0.693(12) 16_556
C14 C13 0.693(14) 9
C14 C12 0.745(15) 16_556
C14 C13 1.3807(18) 24
C14 C15 1.4137 .
C14 C14 1.767(18) 16_556
C14 C11 1.816(4) 16_556
C14 H14A 0.9596 .
C15 C11 0.407(6) 16_556
C15 C12 1.035(6) 16_556
C15 C6 1.4248(17) 24
C15 C13 2.012(7) 16_556
C15 C13 2.012(7) 9
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
O2 C1 C2 C4 -5.8(13) . .
O1 C1 C2 C4 174.9(9) . .
O2 C1 C2 C3 169.7(9) . .
O1 C1 C2 C3 -9.7(10) . .
C4 C2 C3 C2 0.4(14) . 24
C1 C2 C3 C2 -175.1(6) . 24
C3 C2 C4 C5 13(2) . .
C1 C2 C4 C5 -171.9(15) . .
C2 C4 C5 C4 -24(3) . 24
C2 C4 C5 C6 150.0(12) . 24
C2 C4 C5 C6 149.1(15) . .
C2 C4 C5 C12 -141.6(11) . 16_556
O2 C1 O1 Cu1 -1.5(13) . .
C2 C1 O1 Cu1 177.8(5) . .
O1 C1 O2 Cu1 1.1(13) . 13_655
C2 C1 O2 Cu1 -178.2(5) . 13_655
C4 C5 C6 C6 176(2) 24 24
C4 C5 C6 C6 4(2) . 24
C12 C5 C6 C6 -87.09(14) 16_556 24
C4 C5 C6 C11 -104.9(18) 24 16_556
C4 C5 C6 C11 83(3) . 16_556
C6 C5 C6 C11 78.7(3) 24 16_556
C12 C5 C6 C11 -8.4(4) 16_556 16_556
C4 C5 C6 C7 85(2) 24 .
C4 C5 C6 C7 -88(2) . .
C6 C5 C6 C7 -91.8(3) 24 .
C12 C5 C6 C7 -178.92(19) 16_556 .
C4 C5 C6 C15 -101.2(19) 24 .
C4 C5 C6 C15 86(2) . .
C6 C5 C6 C15 82.40(16) 24 .
C12 C5 C6 C15 -4.7(2) 16_556 .
C4 C5 C6 C7 114.7(18) 24 24
C4 C5 C6 C7 -58(3) . 24
C6 C5 C6 C7 -61.7(10) 24 24
C12 C5 C6 C7 -148.8(9) 16_556 24
C4 C5 C6 C12 -97(2) 24 16_556
C4 C5 C6 C12 91(2) . 16_556
C6 C5 C6 C12 87.09(14) 24 16_556
C6 C6 C7 C7 0.0 24 24
C11 C6 C7 C7 -84.04(11) 16_556 24
C15 C6 C7 C7 -86.2 . 24
C5 C6 C7 C7 87.3(4) . 24
C12 C6 C7 C7 -90.2 16_556 24
C6 C6 C7 C8 89.0 24 .
C11 C6 C7 C8 4.95(11) 16_556 .
C15 C6 C7 C8 2.8 . .
C7 C6 C7 C8 89.0 24 .
C5 C6 C7 C8 176.2(4) . .
C12 C6 C7 C8 -1.2 16_556 .
C11 C6 C7 C6 -84.06(10) 16_556 24
C15 C6 C7 C6 -86.2 . 24
C7 C6 C7 C6 0.0 24 24
C5 C6 C7 C6 87.2(4) . 24
C12 C6 C7 C6 -90.2 16_556 24
C6 C6 C7 C8 61.5(6) 24 24
C11 C6 C7 C8 -22.6(5) 16_556 24
C15 C6 C7 C8 -24.7(6) . 24
C7 C6 C7 C8 61.5(6) 24 24
C5 C6 C7 C8 148.7(10) . 24
C12 C6 C7 C8 -28.7(6) 16_556 24
C7 C7 C8 C8 0.0 24 24
C6 C7 C8 C8 -84.9 . 24
C6 C7 C8 C8 -71.1(7) 24 24
C7 C7 C8 C9 84.9 24 .
C6 C7 C8 C9 0.0 . .
C6 C7 C8 C9 13.8(7) 24 .
C8 C7 C8 C9 84.9 24 .
C7 C7 C8 C9 63.7(6) 24 24
C6 C7 C8 C9 -21.1(6) . 24
C6 C7 C8 C9 -7.39(7) 24 24
C8 C7 C8 C9 63.7(6) 24 24
C6 C7 C8 C7 -84.9 . 24
C6 C7 C8 C7 -71.1(7) 24 24
C8 C7 C8 C7 0.0 24 24
C7 C7 C8 C9 85.5 24 16_556
C6 C7 C8 C9 0.7 . 16_556
C6 C7 C8 C9 14.4(7) 24 16_556
C8 C7 C8 C9 85.6 24 16_556
C7 C7 C8 C9 68.9(6) 24 9
C6 C7 C8 C9 -16.0(6) . 9
C6 C7 C8 C9 -2.25(18) 24 9
C8 C7 C8 C9 68.9(6) 24 9
C8 C8 C9 C9 0.0 24 24
C7 C8 C9 C9 -85.8 . 24
C7 C8 C9 C9 -62.2(6) 24 24
C9 C8 C9 C9 99.4 16_556 24
C9 C8 C9 C9 24.2(12) 9 24
C8 C8 C9 C9 -99.3 24 16_556
C7 C8 C9 C9 174.8 . 16_556
C9 C8 C9 C9 -99.4 24 16_556
C7 C8 C9 C9 -161.6(6) 24 16_556
C9 C8 C9 C9 -75.1(11) 9 16_556
C8 C8 C9 C9 -24.2(12) 24 9
C7 C8 C9 C9 -110.1(12) . 9
C9 C8 C9 C9 -24.2(12) 24 9
C7 C8 C9 C9 -86.4(17) 24 9
C9 C8 C9 C9 75.1(11) 16_556 9
C8 C8 C9 C10 80.9 24 .
C7 C8 C9 C10 -4.9 . .
C9 C8 C9 C10 80.9 24 .
C7 C8 C9 C10 18.7(6) 24 .
C9 C8 C9 C10 -179.7 16_556 .
C9 C8 C9 C10 105.1(12) 9 .
C7 C8 C9 C8 -85.8 . 24
C9 C8 C9 C8 0.0 24 24
C7 C8 C9 C8 -62.2(6) 24 24
C9 C8 C9 C8 99.3 16_556 24
C9 C8 C9 C8 24.2(12) 9 24
C8 C8 C9 C8 -99.4 24 16_556
C7 C8 C9 C8 174.8 . 16_556
C9 C8 C9 C8 -99.4 24 16_556
C7 C8 C9 C8 -161.6(6) 24 16_556
C9 C8 C9 C8 0.0 16_556 16_556
C9 C8 C9 C8 -75.1(12) 9 16_556
C8 C8 C9 C8 -67.0(8) 24 9
C7 C8 C9 C8 -152.8(8) . 9
C9 C8 C9 C8 -67.0(8) 24 9
C7 C8 C9 C8 -129.2(13) 24 9
C9 C8 C9 C8 32.4(8) 16_556 9
C9 C8 C9 C8 -42.7(6) 9 9
C9 C9 C10 C11 91.7 24 16_556
C9 C9 C10 C11 -176.3 16_556 16_556
C9 C9 C10 C11 143.1(15) 9 16_556
C8 C9 C10 C11 3.6 . 16_556
C8 C9 C10 C11 31.9(6) 24 16_556
C8 C9 C10 C11 -176.2 16_556 16_556
C8 C9 C10 C11 165.3(5) 9 16_556
C9 C9 C10 C11 -96.4 24 .
C9 C9 C10 C11 -4.4 16_556 .
C9 C9 C10 C11 -45.0(15) 9 .
C8 C9 C10 C11 175.5 . .
C8 C9 C10 C11 -156.3(6) 24 .
C8 C9 C10 C11 -4.3 16_556 .
C8 C9 C10 C11 -22.8(5) 9 .
C9 C9 C10 C9 92.0 16_556 24
C9 C9 C10 C9 51.3(15) 9 24
C8 C9 C10 C9 -88.1 . 24
C8 C9 C10 C9 -59.9(6) 24 24
C8 C9 C10 C9 92.0 16_556 24
C8 C9 C10 C9 73.5(5) 9 24
C9 C9 C10 C9 -51.3(15) 24 9
C9 C9 C10 C9 40.6(15) 16_556 9
C8 C9 C10 C9 -139.5(15) . 9
C8 C9 C10 C9 -111(2) 24 9
C8 C9 C10 C9 40.7(15) 16_556 9
C8 C9 C10 C9 22.2(10) 9 9
C9 C9 C10 C9 -92.0 24 16_556
C9 C9 C10 C9 -40.6(15) 9 16_556
C8 C9 C10 C9 179.9 . 16_556
C8 C9 C10 C9 -151.9(6) 24 16_556
C8 C9 C10 C9 0.1 16_556 16_556
C8 C9 C10 C9 -18.4(5) 9 16_556
C9 C9 C10 C15 94.8 24 .
C9 C9 C10 C15 -173.3 16_556 .
C9 C9 C10 C15 146.1(15) 9 .
C8 C9 C10 C15 6.7 . .
C8 C9 C10 C15 34.9(6) 24 .
C8 C9 C10 C15 -173.2 16_556 .
C8 C9 C10 C15 168.3(5) 9 .
C9 C9 C10 C15 -101.26(17) 24 16_556
C9 C9 C10 C15 -9.29(17) 16_556 16_556
C9 C9 C10 C15 -49.9(16) 9 16_556
C8 C9 C10 C15 170.62(17) . 16_556
C8 C9 C10 C15 -161.2(5) 24 16_556
C8 C9 C10 C15 -9.23(17) 16_556 16_556
C8 C9 C10 C15 -27.7(6) 9 16_556
C11 C10 C11 C15 0.0 16_556 16_556
C9 C10 C11 C15 168.5(7) 24 16_556
C9 C10 C11 C15 -168.5 . 16_556
C9 C10 C11 C15 170.3(6) 9 16_556
C9 C10 C11 C15 -170.3 16_556 16_556
C15 C10 C11 C15 0.0 . 16_556
C11 C10 C11 C6 -165.5(15) 16_556 9
C9 C10 C11 C6 3.1(8) 24 9
C9 C10 C11 C6 26.0(15) . 9
C9 C10 C11 C6 4.8(9) 9 9
C9 C10 C11 C6 24.2(15) 16_556 9
C15 C10 C11 C6 -165.5(15) . 9
C15 C10 C11 C6 -165.5(15) 16_556 9
C11 C10 C11 C6 165.47(16) 16_556 16_556
C9 C10 C11 C6 -26.0(8) 24 16_556
C9 C10 C11 C6 -3.06(16) . 16_556
C9 C10 C11 C6 -24.2(7) 9 16_556
C9 C10 C11 C6 -4.82(12) 16_556 16_556
C15 C10 C11 C6 165.47(16) . 16_556
C15 C10 C11 C6 165.46(16) 16_556 16_556
C11 C10 C11 C12 0.0 16_556 .
C9 C10 C11 C12 168.5(7) 24 .
C9 C10 C11 C12 -168.5 . .
C9 C10 C11 C12 170.3(6) 9 .
C9 C10 C11 C12 -170.3 16_556 .
C15 C10 C11 C12 0.0 . .
C15 C10 C11 C12 0.0 16_556 .
C11 C10 C11 C14 0.0 16_556 16_556
C9 C10 C11 C14 168.5(7) 24 16_556
C9 C10 C11 C14 -168.5 . 16_556
C9 C10 C11 C14 170.3(6) 9 16_556
C9 C10 C11 C14 -170.3 16_556 16_556
C15 C10 C11 C14 0.0 . 16_556
C15 C10 C11 C14 0.0 16_556 16_556
C15 C11 C12 C14 0.0 16_556 16_556
C6 C11 C12 C14 172.8(8) 9 16_556
C6 C11 C12 C14 -172.79(11) 16_556 16_556
C10 C11 C12 C14 0.0 . 16_556
C6 C11 C12 C15 172.8(8) 9 16_556
C6 C11 C12 C15 -172.77(10) 16_556 16_556
C10 C11 C12 C15 0.0 . 16_556
C14 C11 C12 C15 0.0 16_556 16_556
C15 C11 C12 C13 -7.3 16_556 .
C6 C11 C12 C13 165.5(8) 9 .
C6 C11 C12 C13 179.94(11) 16_556 .
C10 C11 C12 C13 -7.3 . .
C14 C11 C12 C13 -7.3 16_556 .
C15 C11 C12 C13 7.3(7) 16_556 24
C6 C11 C12 C13 -179.9(15) 9 24
C6 C11 C12 C13 -165.5(7) 16_556 24
C10 C11 C12 C13 7.3(7) . 24
C14 C11 C12 C13 7.3(7) 16_556 24
C15 C11 C12 C6 -172.8(8) 16_556 9
C6 C11 C12 C6 14.4(8) 16_556 9
C10 C11 C12 C6 -172.8(8) . 9
C14 C11 C12 C6 -172.8(8) 16_556 9
C15 C11 C12 C6 172.77(11) 16_556 16_556
C6 C11 C12 C6 -14.4(8) 9 16_556
C10 C11 C12 C6 172.79(11) . 16_556
C14 C11 C12 C6 172.79(11) 16_556 16_556
C15 C11 C12 C5 180(100) 16_556 16_556
C6 C11 C12 C5 -7.2(5) 9 16_556
C6 C11 C12 C5 7.2(3) 16_556 16_556
C10 C11 C12 C5 180.0(2) . 16_556
C14 C11 C12 C5 180.0(2) 16_556 16_556
C14 C12 C13 C13 38(4) 16_556 24
C15 C12 C13 C13 92.16(11) 16_556 24
C11 C12 C13 C13 93.7 . 24
C6 C12 C13 C13 121.1(12) 9 24
C6 C12 C13 C13 93.8(2) 16_556 24
C5 C12 C13 C13 -100.7(6) 16_556 24
C15 C12 C13 C14 54(5) 16_556 16_556
C11 C12 C13 C14 55(4) . 16_556
C13 C12 C13 C14 -38(4) 24 16_556
C6 C12 C13 C14 83(5) 9 16_556
C6 C12 C13 C14 55(5) 16_556 16_556
C5 C12 C13 C14 -139(5) 16_556 16_556
C14 C12 C13 C13 -44(4) 16_556 16_556
C15 C12 C13 C13 9.80(12) 16_556 16_556
C11 C12 C13 C13 11.3 . 16_556
C13 C12 C13 C13 -82.4 24 16_556
C6 C12 C13 C13 38.8(12) 9 16_556
C6 C12 C13 C13 11.4(2) 16_556 16_556
C5 C12 C13 C13 177.0(6) 16_556 16_556
C14 C12 C13 C13 -15(4) 16_556 9
C15 C12 C13 C13 38.7(14) 16_556 9
C11 C12 C13 C13 40.2(14) . 9
C13 C12 C13 C13 -53.4(13) 24 9
C6 C12 C13 C13 67.7(11) 9 9
C6 C12 C13 C13 40.4(15) 16_556 9
C5 C12 C13 C13 -154.1(19) 16_556 9
C14 C12 C13 C14 -41(4) 16_556 .
C15 C12 C13 C14 13.22(11) 16_556 .
C11 C12 C13 C14 14.7 . .
C13 C12 C13 C14 -78.9 24 .
C6 C12 C13 C14 42.2(12) 9 .
C6 C12 C13 C14 14.9(2) 16_556 .
C5 C12 C13 C14 -179.6(6) 16_556 .
C14 C12 C13 C15 -54(5) 16_556 16_556
C11 C12 C13 C15 1.50(11) . 16_556
C13 C12 C13 C15 -92.16(12) 24 16_556
C6 C12 C13 C15 29.0(12) 9 16_556
C6 C12 C13 C15 1.64(13) 16_556 16_556
C5 C12 C13 C15 167.2(5) 16_556 16_556
C13 C13 C14 C13 107.0 24 16_556
C14 C13 C14 C13 180.0 16_556 16_556
C13 C13 C14 C13 56(2) 9 16_556
C12 C13 C14 C13 -174.0 . 16_556
C15 C13 C14 C13 -167.6 16_556 16_556
C13 C13 C14 C13 51(2) 24 9
C14 C13 C14 C13 124(2) 16_556 9
C13 C13 C14 C13 -56(2) 16_556 9
C12 C13 C14 C13 130(2) . 9
C15 C13 C14 C13 137(2) 16_556 9
C13 C13 C14 C12 -114.4(13) 24 16_556
C14 C13 C14 C12 -41.4(13) 16_556 16_556
C13 C13 C14 C12 138.6(13) 16_556 16_556
C13 C13 C14 C12 -166(3) 9 16_556
C12 C13 C14 C12 -35.3(13) . 16_556
C15 C13 C14 C12 -28.9(12) 16_556 16_556
C14 C13 C14 C13 73.0 16_556 24
C13 C13 C14 C13 -107.0 16_556 24
C13 C13 C14 C13 -51(2) 9 24
C12 C13 C14 C13 79.1 . 24
C15 C13 C14 C13 85.4 16_556 24
C13 C13 C14 C15 -93.9 24 .
C14 C13 C14 C15 -20.8 16_556 .
C13 C13 C14 C15 159.2 16_556 .
C13 C13 C14 C15 -145(2) 9 .
C12 C13 C14 C15 -14.8 . .
C15 C13 C14 C15 -8.4 16_556 .
C13 C13 C14 C14 -73.0 24 16_556
C13 C13 C14 C14 180.0 16_556 16_556
C13 C13 C14 C14 -124(2) 9 16_556
C12 C13 C14 C14 6.0 . 16_556
C15 C13 C14 C14 12.4 16_556 16_556
C13 C13 C14 C11 -94.21(9) 24 16_556
C14 C13 C14 C11 -21.21(9) 16_556 16_556
C13 C13 C14 C11 158.80(9) 16_556 16_556
C13 C13 C14 C11 -145(2) 9 16_556
C12 C13 C14 C11 -15.16(9) . 16_556
C15 C13 C14 C11 -8.8 16_556 16_556
C13 C14 C15 C11 -158.0(9) 16_556 16_556
C13 C14 C15 C11 158.0(19) 9 16_556
C12 C14 C15 C11 0.0 16_556 16_556
C13 C14 C15 C11 -172.5 . 16_556
C13 C14 C15 C11 172.5(7) 24 16_556
C14 C14 C15 C11 -180.0 16_556 16_556
C13 C14 C15 C12 -158.0(9) 16_556 16_556
C13 C14 C15 C12 158.0(19) 9 16_556
C13 C14 C15 C12 -172.5 . 16_556
C13 C14 C15 C12 172.5(7) 24 16_556
C14 C14 C15 C12 -180.0 16_556 16_556
C11 C14 C15 C12 0.0 16_556 16_556
C13 C14 C15 C6 -150.9(13) 16_556 24
C13 C14 C15 C6 165(3) 9 24
C12 C14 C15 C6 7.1(7) 16_556 24
C13 C14 C15 C6 -165.4(7) . 24
C13 C14 C15 C6 179.6(15) 24 24
C14 C14 C15 C6 -172.9(7) 16_556 24
C11 C14 C15 C6 7.1(8) 16_556 24
C13 C14 C15 C6 -165.1(9) 16_556 .
C13 C14 C15 C6 150.9(19) 9 .
C12 C14 C15 C6 -7.1 16_556 .
C13 C14 C15 C6 -179.6 . .
C13 C14 C15 C6 165.4(7) 24 .
C14 C14 C15 C6 172.9 16_556 .
C11 C14 C15 C6 -7.1 16_556 .
C13 C14 C15 C10 22.0(9) 16_556 .
C13 C14 C15 C10 -22.0(19) 9 .
C12 C14 C15 C10 180.0 16_556 .
C13 C14 C15 C10 7.5 . .
C13 C14 C15 C10 -7.5(7) 24 .
C14 C14 C15 C10 0.0 16_556 .
C11 C14 C15 C10 180(100) 16_556 .
C13 C14 C15 C13 -44(2) 9 16_556
C12 C14 C15 C13 158.0(9) 16_556 16_556
C13 C14 C15 C13 -14.5(9) . 16_556
C13 C14 C15 C13 -29.5(10) 24 16_556
C14 C14 C15 C13 -22.0(9) 16_556 16_556
C11 C14 C15 C13 158.0(9) 16_556 16_556
C13 C14 C15 C13 44(2) 16_556 9
C12 C14 C15 C13 -158.0(19) 16_556 9
C13 C14 C15 C13 29.5(19) . 9
C13 C14 C15 C13 14.5(13) 24 9
C14 C14 C15 C13 22.0(19) 16_556 9
C11 C14 C15 C13 -158.0(19) 16_556 9
C6 C6 C15 C11 -84.5(5) 24 16_556
C7 C6 C15 C11 8.1(4) . 16_556
C7 C6 C15 C11 -17.4(7) 24 16_556
C5 C6 C15 C11 -167.1(7) . 16_556
C12 C6 C15 C11 -174.7(5) 16_556 16_556
C6 C6 C15 C12 90.14(10) 24 16_556
C11 C6 C15 C12 174.7(5) 16_556 16_556
C7 C6 C15 C12 -177.22(10) . 16_556
C7 C6 C15 C12 157.2(7) 24 16_556
C5 C6 C15 C12 7.5(3) . 16_556
C6 C6 C15 C14 93.8 24 .
C11 C6 C15 C14 178.3(5) 16_556 .
C7 C6 C15 C14 -173.6 . .
C7 C6 C15 C14 160.9(6) 24 .
C5 C6 C15 C14 11.2(4) . .
C12 C6 C15 C14 3.62(10) 16_556 .
C11 C6 C15 C6 84.5(5) 16_556 24
C7 C6 C15 C6 92.6 . 24
C7 C6 C15 C6 67.1(6) 24 24
C5 C6 C15 C6 -82.6(4) . 24
C12 C6 C15 C6 -90.14(10) 16_556 24
C6 C6 C15 C10 -93.4 24 .
C11 C6 C15 C10 -8.9(5) 16_556 .
C7 C6 C15 C10 -0.8 . .
C7 C6 C15 C10 -26.4(6) 24 .
C5 C6 C15 C10 -176.1(4) . .
C12 C6 C15 C10 176.41(10) 16_556 .
C6 C6 C15 C13 89.56(6) 24 16_556
C11 C6 C15 C13 174.1(5) 16_556 16_556
C7 C6 C15 C13 -177.80(7) . 16_556
C7 C6 C15 C13 156.6(7) 24 16_556
C5 C6 C15 C13 7.0(3) . 16_556
C12 C6 C15 C13 -0.6 16_556 16_556
C6 C6 C15 C13 101.6(6) 24 9
C11 C6 C15 C13 -173.9(9) 16_556 9
C7 C6 C15 C13 -165.8(6) . 9
C7 C6 C15 C13 168.7(13) 24 9
C5 C6 C15 C13 19.0(3) . 9
C12 C6 C15 C13 11.4(6) 16_556 9
C11 C10 C15 C11 180.0 . 16_556
C9 C10 C15 C11 10.7(7) 24 16_556
C9 C10 C15 C11 -10.7 . 16_556
C9 C10 C15 C11 14.7(9) 9 16_556
C9 C10 C15 C11 -14.72(17) 16_556 16_556
C15 C10 C15 C11 180.0 16_556 16_556
C11 C10 C15 C12 -180(100) 16_556 16_556
C11 C10 C15 C12 0.0 . 16_556
C9 C10 C15 C12 -169.3(7) 24 16_556
C9 C10 C15 C12 169.3 . 16_556
C9 C10 C15 C12 -165.3(9) 9 16_556
C9 C10 C15 C12 165.29(17) 16_556 16_556
C15 C10 C15 C12 0.0 16_556 16_556
C11 C10 C15 C14 180.0 16_556 .
C11 C10 C15 C14 0.0 . .
C9 C10 C15 C14 -169.3(7) 24 .
C9 C10 C15 C14 169.3 . .
C9 C10 C15 C14 -165.3(9) 9 .
C9 C10 C15 C14 165.28(17) 16_556 .
C15 C10 C15 C14 0.0 16_556 .
C11 C10 C15 C6 -6.9(7) 16_556 24
C11 C10 C15 C6 173.1(7) . 24
C9 C10 C15 C6 3.7 24 24
C9 C10 C15 C6 -17.6(7) . 24
C9 C10 C15 C6 7.8(2) 9 24
C9 C10 C15 C6 -21.6(7) 16_556 24
C15 C10 C15 C6 173.1(7) 16_556 24
C11 C10 C15 C6 6.9 16_556 .
C11 C10 C15 C6 -173.1 . .
C9 C10 C15 C6 17.6(7) 24 .
C9 C10 C15 C6 -3.7 . .
C9 C10 C15 C6 21.6(9) 9 .
C9 C10 C15 C6 -7.79(17) 16_556 .
C15 C10 C15 C6 -173.1 16_556 .
C11 C10 C15 C13 -175.4 16_556 16_556
C11 C10 C15 C13 4.6 . 16_556
C9 C10 C15 C13 -164.7(7) 24 16_556
C9 C10 C15 C13 174.0 . 16_556
C9 C10 C15 C13 -160.6(9) 9 16_556
C9 C10 C15 C13 169.9(2) 16_556 16_556
C15 C10 C15 C13 4.6 16_556 16_556
C11 C10 C15 C13 175.4(5) 16_556 9
C11 C10 C15 C13 -4.6(5) . 9
C9 C10 C15 C13 -174.0(11) 24 9
C9 C10 C15 C13 164.7(5) . 9
C9 C10 C15 C13 -169.9(13) 9 9
C9 C10 C15 C13 160.6(5) 16_556 9
C15 C10 C15 C13 -4.6(5) 16_556 9
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 -0.037 -0.023 -0.001 4919 1038 ' '
