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#$Date: 2024-07-05 20:01:17 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293154 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/59/7715951.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_7715951
loop_
_publ_author_name
'Pan, Ting'
'Wu, Yanxin'
'Duan, Yuefeng'
'Duan, Jingui'
_publ_section_title
;
 Solvents regulate the packing porosity of a bilayer metal-organic cage.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9106
_journal_page_last               9111
_journal_paper_doi               10.1039/d4dt01040j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C48 H49.5 Cu6 N24 O17.5'
_chemical_formula_weight         1623.85
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc2js0bp
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-04-09 deposited with the CCDC.	2024-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   19.3815(10)
_cell_length_b                   19.3815(10)
_cell_length_c                   22.130(2)
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.941
_cell_measurement_theta_min      2.204
_cell_volume                     7199.2(8)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            51952
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.098
_diffrn_reflns_theta_max         25.098
_diffrn_reflns_theta_min         1.213
_exptl_absorpt_coefficient_mu    1.817
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_description       block
_exptl_crystal_F_000             3278
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.644
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       0.0011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         4355
_refine_ls_number_restraints     516
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1400P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1647
_refine_ls_wR_factor_ref         0.1782
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3354
_reflns_number_total             4355
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01040j2.cif
_cod_data_source_block           a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7715950--7715952.cif.'
_cod_original_cell_volume        7199.2(10)
_cod_original_formula_sum        'C48 H49.50 Cu6 N24 O17.50'
_cod_database_code               7715951
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.785
_shelx_estimated_absorpt_t_max   0.798
_platon_squeeze_void_probe_radius 1.20
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'
'-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'
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
C1 C 1.0907(3) 0.6510(3) 0.0983(2) 0.0510(11) Uani 1 1 d . U . . .
H1 H 1.130799 0.704210 0.099071 0.061 Uiso 1 1 calc R U . . .
C2 C 1.1032(3) 0.5962(3) 0.0669(2) 0.0545(12) Uani 1 1 d . U . . .
H2 H 1.151734 0.612516 0.047823 0.065 Uiso 1 1 calc R U . . .
C3 C 1.0441(3) 0.5182(3) 0.0641(2) 0.0454(10) Uani 1 1 d . U . . .
H3 H 1.052275 0.480946 0.043748 0.054 Uiso 1 1 calc R U . . .
C4 C 0.9710(2) 0.4952(2) 0.09209(18) 0.0378(9) Uani 1 1 d . U . . .
C5 C 0.9638(2) 0.5524(3) 0.1247(2) 0.0408(9) Uani 1 1 d . U . . .
H5 H 0.916631 0.537277 0.145485 0.049 Uiso 1 1 calc R U . . .
C6 C 0.9074(2) 0.4120(2) 0.09085(18) 0.0364(9) Uani 1 1 d . U . . .
C7 C 0.7121(2) 0.5628(2) 0.08790(18) 0.0367(9) Uani 1 1 d . U . . .
C8 C 0.8509(3) 0.6420(2) 0.1257(2) 0.0418(9) Uani 1 1 d . U . . .
H8 H 0.837362 0.604153 0.156064 0.050 Uiso 1 1 calc R U . . .
C9 C 0.7937(3) 0.6319(3) 0.0848(2) 0.0437(10) Uani 1 1 d . U . . .
C10 C 0.8134(3) 0.6907(3) 0.0408(3) 0.0664(14) Uani 1 1 d . U . . .
H10 H 0.775572 0.686571 0.012893 0.080 Uiso 1 1 calc R U . . .
C11 C 0.8899(3) 0.7549(3) 0.0394(3) 0.0755(16) Uani 1 1 d . U . . .
H11 H 0.904109 0.794871 0.010802 0.091 Uiso 1 1 calc R U . . .
C12 C 0.9455(3) 0.7593(3) 0.0811(2) 0.0630(13) Uani 1 1 d . U . . .
H12 H 0.997539 0.801661 0.079025 0.076 Uiso 1 1 calc R U . . .
C13 C 0.9439(9) 0.7945(8) 0.250000 0.118(4) Uani 1 2 d S TU P . .
H13A H 0.982590 0.843783 0.268275 0.176 Uiso 0.5 1 calc R U P . .
H13B H 0.895078 0.772191 0.272549 0.176 Uiso 0.5 1 calc R U P . .
H13C H 0.934253 0.804239 0.209175 0.176 Uiso 0.5 1 calc R U P . .
C14 C 1.1706(6) 0.8755(5) 0.1471(4) 0.116(3) Uani 1 1 d . U . . .
C15 C 1.2461(7) 0.9474(9) 0.1428(6) 0.196(6) Uani 1 1 d . U . . .
H15A H 1.256057 0.977590 0.179364 0.294 Uiso 1 1 calc R U . . .
H15B H 1.245399 0.978359 0.109190 0.294 Uiso 1 1 calc R U . . .
H15C H 1.287352 0.934392 0.136952 0.294 Uiso 1 1 calc R U . . .
C18 C 0.6312(9) 0.5145(8) 0.250000 0.117(4) Uani 1 2 d S TU P . .
H18A H 0.641792 0.478017 0.271866 0.176 Uiso 0.5 1 calc R U P . .
H18B H 0.616842 0.496282 0.209134 0.176 Uiso 0.5 1 calc R U P . .
H18C H 0.588127 0.517303 0.268999 0.176 Uiso 0.5 1 calc R U P . .
C17 C 0.6926(11) 0.5826(11) 0.250000 0.127(4) Uani 1 2 d S TU P . .
C16 C 1.1047(9) 0.6467(10) 0.250000 0.130(4) Uani 1 2 d S TU P . .
H16A H 1.082281 0.601550 0.276633 0.195 Uiso 0.5 1 calc R U P . .
H16B H 1.157289 0.684880 0.263564 0.195 Uiso 0.5 1 calc R U P . .
H16C H 1.107590 0.629668 0.209803 0.195 Uiso 0.5 1 calc R U P . .
Cu1 Cu 0.76035(3) 0.43450(3) 0.09197(2) 0.0339(2) Uani 1 1 d . U . . .
Cu2 Cu 1.00415(3) 0.70142(3) 0.18288(2) 0.0433(2) Uani 1 1 d . U . . .
N1 N 0.8032(5) 0.4853(6) 0.250000 0.082(2) Uani 1 2 d S TU P . .
N3 N 0.9262(2) 0.7044(2) 0.12404(17) 0.0453(8) Uani 1 1 d . U . . .
N4 N 1.0225(2) 0.6291(2) 0.12745(17) 0.0440(8) Uani 1 1 d . U . . .
N5 N 0.82848(19) 0.38556(19) 0.09638(14) 0.0343(7) Uani 1 1 d . U . . .
N6 N 0.69576(18) 0.48789(19) 0.09488(14) 0.0332(7) Uani 1 1 d . U . . .
N7 N 0.9224(2) 0.3527(2) 0.08491(16) 0.0393(8) Uani 1 1 d D U . . .
H7A H 0.968938 0.360673 0.083183 0.047 Uiso 1 1 d DR U . . .
N8 N 0.7977(3) 0.5035(3) -0.0159(2) 0.0551(10) Uani 1 1 d . U . . .
N9 N 1.1121(3) 0.8176(3) 0.1480(3) 0.0788(14) Uani 1 1 d . U . . .
O1 O 0.83544(17) 0.51635(18) 0.03442(14) 0.0472(7) Uani 1 1 d . U . . .
O2 O 0.8268(3) 0.5539(3) -0.0563(2) 0.0944(15) Uani 1 1 d . U . . .
O3 O 0.7357(3) 0.4403(3) -0.02193(19) 0.0760(11) Uani 1 1 d . U . . .
O4 O 0.9719(3) 0.7425(3) 0.250000 0.0552(11) Uani 1 2 d S TU P . .
O5 O 1.0555(3) 0.6825(3) 0.250000 0.0566(11) Uani 1 2 d S TU P . .
O6 O 0.666667 0.333333 0.1207(2) 0.0296(9) Uani 1 3 d S TU P . .
O7 O 0.8756(5) 0.5578(5) 0.250000 0.112(2) Uani 1 2 d S TU P . .
O8 O 0.7850(3) 0.4676(3) 0.20099(18) 0.0788(12) Uani 1 1 d . U . . .
N11 N 0.7460(11) 0.6436(11) 0.250000 0.180(6) Uani 1 2 d S 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 0.0033 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
_geom_angle_publ_flag
N4 C1 C2 121.5(4) . . ?
N4 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 119.2(4) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 117.8(4) . . ?
C3 C4 C6 120.3(4) . . ?
C5 C4 C6 121.7(4) . . ?
N4 C5 C4 122.5(4) . . ?
N4 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
N7 C6 N5 112.1(3) . . ?
N7 C6 C4 122.0(4) . . ?
N5 C6 C4 125.9(4) . . ?
N7 C7 N6 113.2(4) 3_655 . ?
N7 C7 C9 123.0(4) 3_655 . ?
N6 C7 C9 123.8(4) . . ?
N3 C8 C9 123.0(4) . . ?
N3 C8 H8 118.5 . . ?
C9 C8 H8 118.5 . . ?
C8 C9 C10 118.3(4) . . ?
C8 C9 C7 121.5(4) . . ?
C10 C9 C7 120.2(4) . . ?
C11 C10 C9 118.8(5) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C12 C11 C10 119.6(5) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
N3 C12 C11 121.6(5) . . ?
N3 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
O4 C13 H13A 109.5 . . ?
O4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N9 C14 C15 176.6(11) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C18 H18A 109.5(19) . 10_556 ?
H18A C18 H18A 60.5 . 10_556 ?
H18B C18 H18A 52.0 . 10_556 ?
H18C C18 H18A 140.8 . 10_556 ?
C17 C18 H18B 109.47(17) . 10_556 ?
H18A C18 H18B 52.0 . 10_556 ?
H18B C18 H18B 140.8 . 10_556 ?
H18C C18 H18B 60.5 . 10_556 ?
H18A C18 H18B 109.5 10_556 10_556 ?
C17 C18 H18C 109.5(18) . 10_556 ?
H18A C18 H18C 140.8 . 10_556 ?
H18B C18 H18C 60.5 . 10_556 ?
H18C C18 H18C 51.9 . 10_556 ?
H18A C18 H18C 109.5 10_556 10_556 ?
H18B C18 H18C 109.5 10_556 10_556 ?
N11 C17 C18 179(2) . . ?
O5 C16 H16A 109.5 . . ?
O5 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O5 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5 Cu1 N6 174.79(13) . . ?
N5 Cu1 O1 90.94(13) . . ?
N6 Cu1 O1 90.32(13) . . ?
N5 Cu1 O6 90.62(9) . . ?
N6 Cu1 O6 90.04(9) . . ?
O1 Cu1 O6 158.68(16) . . ?
O4 Cu2 O5 77.86(17) . . ?
O4 Cu2 N3 94.76(17) . . ?
O5 Cu2 N3 166.12(17) . . ?
O4 Cu2 N4 163.19(16) . . ?
O5 Cu2 N4 92.81(16) . . ?
N3 Cu2 N4 91.28(15) . . ?
O4 Cu2 N9 100.2(2) . . ?
O5 Cu2 N9 98.1(2) . . ?
N3 Cu2 N9 94.73(17) . . ?
N4 Cu2 N9 94.87(17) . . ?
O4 Cu2 Cu2 39.72(11) . 10_556 ?
O5 Cu2 Cu2 39.42(11) . 10_556 ?
N3 Cu2 Cu2 130.19(11) . 10_556 ?
N4 Cu2 Cu2 127.33(11) . 10_556 ?
N9 Cu2 Cu2 109.55(15) . 10_556 ?
O8 N1 O8 144.4(11) . 10_556 ?
O8 N1 O7 107.8(5) . . ?
O8 N1 O7 107.8(5) 10_556 . ?
C12 N3 C8 118.7(4) . . ?
C12 N3 Cu2 124.6(3) . . ?
C8 N3 Cu2 116.4(3) . . ?
C5 N4 C1 119.0(4) . . ?
C5 N4 Cu2 116.5(3) . . ?
C1 N4 Cu2 124.2(3) . . ?
C6 N5 N6 105.5(3) . 5_665 ?
C6 N5 Cu1 135.5(3) . . ?
N6 N5 Cu1 118.0(2) 5_665 . ?
C7 N6 N5 105.5(3) . 3_655 ?
C7 N6 Cu1 134.2(3) . . ?
N5 N6 Cu1 119.7(2) 3_655 . ?
C7 N7 C6 103.7(3) 5_665 . ?
C7 N7 H7A 134.2 5_665 . ?
C6 N7 H7A 121.9 . . ?
O3 N8 O2 123.2(5) . . ?
O3 N8 O1 117.9(4) . . ?
O2 N8 O1 118.9(5) . . ?
C14 N9 Cu2 161.0(7) . . ?
N8 O1 Cu1 106.4(3) . . ?
C13 O4 Cu2 129.47(13) . 10_556 ?
C13 O4 Cu2 129.47(13) . . ?
Cu2 O4 Cu2 100.6(2) 10_556 . ?
C16 O5 Cu2 128.75(15) . 10_556 ?
C16 O5 Cu2 128.75(15) . . ?
Cu2 O5 Cu2 101.2(2) 10_556 . ?
Cu1 O6 Cu1 110.38(12) . 5_665 ?
Cu1 O6 Cu1 110.38(12) . 3_655 ?
Cu1 O6 Cu1 110.38(12) 5_665 3_655 ?
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
C1 N4 1.335(6) . ?
C1 C2 1.388(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.368(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.399(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(6) . ?
C4 C6 1.461(6) . ?
C5 N4 1.348(6) . ?
C5 H5 0.9300 . ?
C6 N7 1.324(5) . ?
C6 N5 1.354(5) . ?
C7 N7 1.328(5) 3_655 ?
C7 N6 1.332(5) . ?
C7 C9 1.477(6) . ?
C8 N3 1.353(6) . ?
C8 C9 1.367(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.400(6) . ?
C10 C11 1.379(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.388(8) . ?
C11 H11 0.9300 . ?
C12 N3 1.333(6) . ?
C12 H12 0.9300 . ?
C13 O4 1.364(12) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 N9 1.129(8) . ?
C14 C15 1.432(14) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C18 C17 1.260(19) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 H18A 0.96(8) 10_556 ?
C18 H18B 0.960(7) 10_556 ?
C18 H18C 0.96(8) 10_556 ?
C17 N11 1.117(19) . ?
C16 O5 1.433(13) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
Cu1 N5 1.976(3) . ?
Cu1 N6 1.984(3) . ?
Cu1 O1 1.987(3) . ?
Cu1 O6 1.9961(15) . ?
Cu2 O4 1.931(3) . ?
Cu2 O5 1.923(3) . ?
Cu2 N3 2.018(4) . ?
Cu2 N4 2.023(4) . ?
Cu2 N9 2.309(5) . ?
Cu2 Cu2 2.9705(11) 10_556 ?
N1 O8 1.139(5) . ?
N1 O8 1.139(5) 10_556 ?
N1 O7 1.405(12) . ?
N5 N6 1.368(4) 5_665 ?
N7 H7A 0.8372 . ?
N8 O3 1.220(6) . ?
N8 O2 1.233(6) . ?
N8 O1 1.287(5) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 C1 C2 C3 1.7(8) . . . . ?
C1 C2 C3 C4 1.2(8) . . . . ?
C2 C3 C4 C5 -3.7(7) . . . . ?
C2 C3 C4 C6 -178.7(4) . . . . ?
C3 C4 C5 N4 3.6(7) . . . . ?
C6 C4 C5 N4 178.5(4) . . . . ?
C3 C4 C6 N7 25.6(6) . . . . ?
C5 C4 C6 N7 -149.2(4) . . . . ?
C3 C4 C6 N5 -155.5(4) . . . . ?
C5 C4 C6 N5 29.7(6) . . . . ?
N3 C8 C9 C10 -2.6(7) . . . . ?
N3 C8 C9 C7 179.8(4) . . . . ?
N7 C7 C9 C8 131.4(5) 3_655 . . . ?
N6 C7 C9 C8 -47.5(7) . . . . ?
N7 C7 C9 C10 -46.0(7) 3_655 . . . ?
N6 C7 C9 C10 135.0(5) . . . . ?
C8 C9 C10 C11 1.8(8) . . . . ?
C7 C9 C10 C11 179.4(5) . . . . ?
C9 C10 C11 C12 0.6(10) . . . . ?
C10 C11 C12 N3 -2.5(10) . . . . ?
C11 C12 N3 C8 1.7(8) . . . . ?
C11 C12 N3 Cu2 175.5(5) . . . . ?
C9 C8 N3 C12 0.9(7) . . . . ?
C9 C8 N3 Cu2 -173.4(4) . . . . ?
C4 C5 N4 C1 -0.8(7) . . . . ?
C4 C5 N4 Cu2 -175.1(3) . . . . ?
C2 C1 N4 C5 -1.9(7) . . . . ?
C2 C1 N4 Cu2 171.9(4) . . . . ?
N7 C6 N5 N6 1.2(4) . . . 5_665 ?
C4 C6 N5 N6 -177.8(4) . . . 5_665 ?
N7 C6 N5 Cu1 -166.6(3) . . . . ?
C4 C6 N5 Cu1 14.5(6) . . . . ?
N7 C7 N6 N5 0.1(5) 3_655 . . 3_655 ?
C9 C7 N6 N5 179.1(4) . . . 3_655 ?
N7 C7 N6 Cu1 170.6(3) 3_655 . . . ?
C9 C7 N6 Cu1 -10.4(6) . . . . ?
N5 C6 N7 C7 -1.1(5) . . . 5_665 ?
C4 C6 N7 C7 177.9(4) . . . 5_665 ?
O3 N8 O1 Cu1 -13.7(5) . . . . ?
O2 N8 O1 Cu1 168.6(4) . . . . ?
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 0.000 0.000 0.250 151 27 ' '
2 0.000 0.000 0.750 151 27 ' '
3 0.333 0.667 0.750 244 52 ' '
4 0.333 0.667 0.250 7 4 ' '
5 0.667 0.333 0.250 244 52 ' '
6 0.667 0.333 0.750 7 4 ' '
