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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/7/71/59/7715952.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_7715952
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            'C102 H120 Cu12 N45 O41'
_chemical_formula_weight         3394.90
_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.cc2js09n
_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            2
_cell_length_a                   24.0593(12)
_cell_length_b                   24.0593(12)
_cell_length_c                   21.519(2)
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.087
_cell_measurement_theta_min      1.360
_cell_volume                     10787.4(13)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0721
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            78568
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.087
_diffrn_reflns_theta_max         25.087
_diffrn_reflns_theta_min         1.360
_exptl_absorpt_coefficient_mu    1.217
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.045
_exptl_crystal_description       block
_exptl_crystal_F_000             3446
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_refine_diff_density_max         4.337
_refine_diff_density_min         -2.640
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         6541
_refine_ls_number_restraints     251
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0765
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1800P)²+0.4233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2319
_refine_ls_wR_factor_ref         0.2524
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4515
_reflns_number_total             6541
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01040j2.cif
_cod_data_source_block           AS
_cod_depositor_comments
'Adding full bibliography for 7715950--7715952.cif.'
_cod_original_cell_volume        10787.3(15)
_cod_database_code               7715952
_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   0.868
_shelx_estimated_absorpt_t_max   0.868
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -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 0.5056(2) 0.8352(2) 0.4173(2) 0.0448(12) Uani 1 1 d . U . A 1
C2 C 0.5122(2) 0.9001(3) 0.4175(3) 0.0479(13) Uani 1 1 d . U . A 1
C3 C 0.4753(3) 0.9142(2) 0.3791(3) 0.0479(12) Uani 1 1 d . U . A 1
H3 H 0.445404 0.881886 0.353508 0.058 Uiso 1 1 calc R U . A 1
C4 C 0.5583(3) 0.9493(3) 0.4540(3) 0.0654(17) Uani 1 1 d . U . A 1
H4 H 0.584587 0.941517 0.479921 0.079 Uiso 1 1 calc R U . A 1
C5 C 0.5647(3) 1.0083(3) 0.4519(4) 0.076(2) Uani 1 1 d . U . A 1
H5 H 0.595588 1.041678 0.475819 0.091 Uiso 1 1 calc R U . A 1
C6 C 0.5234(3) 1.0179(3) 0.4126(3) 0.0575(15) Uani 1 1 d . U . A 1
H6 H 0.526708 1.058097 0.411811 0.069 Uiso 1 1 calc R U . A 1
C7 C 0.2361(3) 0.7670(3) 0.4175(2) 0.0446(12) Uani 1 1 d . U . B 1
C8 C 0.2687(2) 0.8370(3) 0.4168(2) 0.0463(12) Uani 1 1 d . U . B 1
C9 C 0.3182(3) 0.8742(2) 0.3789(3) 0.0487(13) Uani 1 1 d . U . B 1
H9 H 0.332672 0.853752 0.352284 0.058 Uiso 1 1 calc R U . B 1
C10 C 0.2462(3) 0.8683(3) 0.4569(3) 0.0645(16) Uani 1 1 d . U . B 1
H10 H 0.211491 0.844982 0.483204 0.077 Uiso 1 1 calc R U . B 1
C11 C 0.2769(4) 0.9336(4) 0.4555(4) 0.093(2) Uani 1 1 d . U . B 1
H11 H 0.264342 0.955384 0.482621 0.112 Uiso 1 1 calc R U . B 1
C12 C 0.3253(4) 0.9669(4) 0.4155(4) 0.0884(19) Uani 1 1 d . U . B 1
H12 H 0.344050 1.011311 0.414219 0.106 Uiso 1 1 calc R U . B 1
C13 C 0.3112(5) 0.9782(5) 0.250000 0.093(2) Uani 1 2 d DS TU P C 1
H13A H 0.303418 0.996316 0.286420 0.112 Uiso 0.5 1 d R U P C 1
H13B H 0.303418 0.996316 0.213580 0.112 Uiso 0.5 1 d R U P C 1
C14 C 0.2480(5) 0.9175(5) 0.250000 0.0884(19) Uani 1 2 d DS TU P C 1
H14A H 0.203240 0.904525 0.250000 0.133 Uiso 1 2 d R U P C 1
H14B H 0.257790 0.900955 0.213570 0.133 Uiso 0.5 1 d R U P C 1
H14C H 0.257790 0.900955 0.286430 0.133 Uiso 0.5 1 d R U P C 1
C15 C 0.5507(8) 1.0300(9) 0.250000 0.167(5) Uani 1 2 d S TU P D 1
H15A H 0.557723 1.010463 0.213673 0.200 Uiso 0.5 1 calc R U P D 1
H15B H 0.557723 1.010463 0.286327 0.200 Uiso 0.5 1 calc R U P D 1
C16 C 0.4846(8) 1.1980(6) 0.4174(7) 0.158(5) Uani 1 1 d . U . E 1
H16A H 0.502135 1.172434 0.432732 0.237 Uiso 1 1 d R U . E 1
H16B H 0.516024 1.242633 0.421542 0.237 Uiso 1 1 d R U . E 1
H16C H 0.447065 1.188694 0.440922 0.237 Uiso 1 1 d R U . E 1
C19 C 0.6004(9) 1.1006(9) 0.250000 0.167(5) Uani 1 2 d DS TU P D 1
H19A H 0.580395 1.125184 0.238977 0.250 Uiso 0.5 1 calc R U P D 1
H19B H 0.633368 1.108498 0.220359 0.250 Uiso 0.5 1 calc DR U P D 1
H19C H 0.619008 1.113021 0.290664 0.250 Uiso 0.5 1 calc R U P D 1
C17A C 0.432(2) 1.2138(19) 0.3264(18) 0.31(3) Uani 0.5 1 d D U P E 1
H17A H 0.403507 1.218118 0.354679 0.465 Uiso 0.5 1 calc R U P E 1
H17B H 0.408166 1.189216 0.290900 0.465 Uiso 0.5 1 calc R U P E 1
H17C H 0.464756 1.255599 0.313068 0.465 Uiso 0.5 1 calc R U P E 1
C18A C 0.4539(15) 1.1272(9) 0.3346(10) 0.114(9) Uani 0.5 1 d D U P E 1
H18A H 0.441959 1.119902 0.292941 0.137 Uiso 0.5 1 d R U P E 1
N8A N 0.4606(12) 1.1822(9) 0.3564(10) 0.108(6) Uani 0.5 1 d D U P E 1
C17B C 0.5569(12) 1.2535(8) 0.3338(8) 0.126(8) Uani 0.5 1 d . U P E 2
H17D H 0.595335 1.269027 0.358048 0.189 Uiso 0.5 1 calc R U P E 2
H17E H 0.543505 1.284964 0.333568 0.189 Uiso 0.5 1 calc R U P E 2
H17F H 0.565178 1.245729 0.291940 0.189 Uiso 0.5 1 calc R U P E 2
C18B C 0.4938(9) 1.1380(14) 0.3351(15) 0.109(9) Uani 0.5 1 d . U P E 2
H18B H 0.513955 1.137007 0.298619 0.131 Uiso 0.5 1 d R U P E 2
N8B N 0.5048(9) 1.1920(8) 0.3616(8) 0.086(5) Uani 0.5 1 d . U P E 2
Cu1 Cu 0.35809(3) 0.75463(3) 0.41476(3) 0.0488(3) Uani 1 1 d . U . . .
Cu2 Cu 0.42286(3) 0.98618(3) 0.31864(3) 0.0493(3) Uani 1 1 d . U . . .
N1 N 0.4802(2) 0.9720(2) 0.3768(2) 0.0489(11) Uani 1 1 d . U . . .
N2 N 0.44968(19) 0.77996(19) 0.41125(19) 0.0424(10) Uani 1 1 d . U . . .
N3 N 0.3479(2) 0.9381(2) 0.3768(2) 0.0501(11) Uani 1 1 d . U . . .
N4 N 0.26712(19) 0.73290(19) 0.4115(2) 0.0440(10) Uani 1 1 d . U . . .
N5 N 0.5561(2) 0.8271(2) 0.4218(2) 0.0515(11) Uani 1 1 d . U . . .
N6 N 0.3668(2) 0.8033(3) 0.5259(3) 0.0625(13) Uani 1 1 d . U . . .
N7 N 0.3681(5) 0.7899(8) 0.250000 0.115(4) Uani 1 2 d S TU P . .
O1 O 0.3645(3) 0.7801(3) 0.3011(3) 0.0987(19) Uani 1 1 d . U . . .
O2 O 0.3874(6) 0.8572(7) 0.250000 0.149(4) Uani 1 2 d S TU P . .
O4 O 0.37900(18) 0.82831(18) 0.4721(2) 0.0559(10) Uani 1 1 d . U . . .
O5 O 0.3712(3) 0.8358(3) 0.5713(3) 0.106(2) Uani 1 1 d . U . . .
O6 O 0.3506(2) 0.7462(2) 0.5310(3) 0.0825(15) Uani 1 1 d . U . . .
O7 O 0.333333 0.666667 0.3864(3) 0.0409(13) Uani 1 3 d S TU P . .
O8 O 0.3691(3) 0.9825(3) 0.250000 0.0591(14) Uani 1 2 d DS TU P . .
O9 O 0.4482(2) 1.0835(2) 0.3614(2) 0.0778(13) Uani 1 1 d . U . . .
O10 O 0.4823(3) 1.0142(3) 0.250000 0.0599(14) 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'
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
_geom_angle_publ_flag
N5 C1 N2 113.5(4) . . ?
N5 C1 C2 122.0(5) . . ?
N2 C1 C2 124.5(5) . . ?
C3 C2 C4 118.0(5) . . ?
C3 C2 C1 120.9(5) . . ?
C4 C2 C1 121.1(5) . . ?
N1 C3 C2 123.1(5) . . ?
N1 C3 H3 118.4 . . ?
C2 C3 H3 118.4 . . ?
C5 C4 C2 120.0(6) . . ?
C5 C4 H4 120.0 . . ?
C2 C4 H4 120.0 . . ?
C4 C5 C6 118.2(6) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
N1 C6 C5 122.5(5) . . ?
N1 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
N5 C7 N4 112.1(4) 2_665 . ?
N5 C7 C8 124.3(5) 2_665 . ?
N4 C7 C8 123.6(5) . . ?
C9 C8 C10 117.4(5) . . ?
C9 C8 C7 124.0(5) . . ?
C10 C8 C7 118.6(5) . . ?
N3 C9 C8 125.0(5) . . ?
N3 C9 H9 117.5 . . ?
C8 C9 H9 117.5 . . ?
C11 C10 C8 117.9(6) . . ?
C11 C10 H10 121.0 . . ?
C8 C10 H10 121.0 . . ?
C12 C11 C10 120.6(7) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 N3 122.5(8) . . ?
C11 C12 H12 118.7 . . ?
N3 C12 H12 118.7 . . ?
O8 C13 C14 125.8(9) . . ?
O8 C13 H13A 113.3 . . ?
C14 C13 H13A 96.3 . . ?
O8 C13 H13B 113.3 . . ?
C14 C13 H13B 96.3 . . ?
H13A C13 H13B 109.5 . . ?
C13 C14 H14A 138.3 . . ?
C13 C14 H14B 93.7 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 93.7 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O10 C15 C19 116.0(18) . . ?
O10 C15 H15A 108.3 . . ?
C19 C15 H15A 108.3 . . ?
O10 C15 H15B 108.3 . . ?
C19 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
N8A C16 H16A 113.7 . . ?
N8A C16 H16B 112.0 . . ?
H16A C16 H16B 109.5 . . ?
N8A C16 H16C 102.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C19 H19A 109(3) . 10_556 ?
H19A C19 H19A 28.6 . 10_556 ?
H19B C19 H19A 131.4 . 10_556 ?
H19C C19 H19A 83.3 . 10_556 ?
C15 C19 H19B 109(5) . 10_556 ?
H19A C19 H19B 131.4 . 10_556 ?
H19B C19 H19B 83.3 . 10_556 ?
H19C C19 H19B 28.6 . 10_556 ?
H19A C19 H19B 109.5 10_556 10_556 ?
C15 C19 H19C 109(2) . 10_556 ?
H19A C19 H19C 83.3 . 10_556 ?
H19B C19 H19C 28.6 . 10_556 ?
H19C C19 H19C 131.4 . 10_556 ?
H19A C19 H19C 109.5 10_556 10_556 ?
H19B C19 H19C 109.5 10_556 10_556 ?
N8A C17A H17A 109.5 . . ?
N8A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
N8A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
O9 C18A N8A 129.2(19) . . ?
O9 C18A H18A 115.4 . . ?
N8A C18A H18A 113.5 . . ?
C18A N8A C16 115.1(16) . . ?
C18A N8A C17A 121(2) . . ?
C16 N8A C17A 122(2) . . ?
N8B C17B H17D 109.5 . . ?
N8B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
N8B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
N8B C18B O9 116(2) . . ?
N8B C18B H18B 122.6 . . ?
O9 C18B H18B 120.8 . . ?
C18B N8B C17B 117.1(19) . . ?
N2 Cu1 N4 175.17(18) . . ?
N2 Cu1 O7 90.63(12) . . ?
N4 Cu1 O7 90.27(12) . . ?
N2 Cu1 O4 90.16(16) . . ?
N4 Cu1 O4 90.62(17) . . ?
O7 Cu1 O4 159.9(2) . . ?
N2 Cu1 O1 87.99(18) . . ?
N4 Cu1 O1 87.36(19) . . ?
O7 Cu1 O1 84.9(2) . . ?
O4 Cu1 O1 115.2(2) . . ?
O10 Cu2 O8 78.09(19) . . ?
O10 Cu2 N1 94.8(2) . . ?
O8 Cu2 N1 164.8(2) . . ?
O10 Cu2 N3 165.9(2) . . ?
O8 Cu2 N3 93.55(19) . . ?
N1 Cu2 N3 90.50(18) . . ?
O10 Cu2 O9 100.2(2) . . ?
O8 Cu2 O9 100.5(2) . . ?
N1 Cu2 O9 93.90(18) . . ?
N3 Cu2 O9 92.42(19) . . ?
O10 Cu2 Cu2 40.00(13) . 10_556 ?
O8 Cu2 Cu2 40.29(12) . 10_556 ?
N1 Cu2 Cu2 128.44(13) . 10_556 ?
N3 Cu2 Cu2 128.34(13) . 10_556 ?
O9 Cu2 Cu2 113.61(13) . 10_556 ?
C6 N1 C3 118.1(5) . . ?
C6 N1 Cu2 122.7(4) . . ?
C3 N1 Cu2 119.1(4) . . ?
C1 N2 N4 105.1(4) . 3_565 ?
C1 N2 Cu1 135.5(3) . . ?
N4 N2 Cu1 118.6(3) 3_565 . ?
C9 N3 C12 116.4(6) . . ?
C9 N3 Cu2 119.6(4) . . ?
C12 N3 Cu2 124.0(5) . . ?
C7 N4 N2 105.7(4) . 2_665 ?
C7 N4 Cu1 134.6(3) . . ?
N2 N4 Cu1 119.0(3) 2_665 . ?
C7 N5 C1 103.6(4) 3_565 . ?
O5 N6 O6 121.4(6) . . ?
O5 N6 O4 119.9(6) . . ?
O6 N6 O4 118.7(5) . . ?
O1 N7 O1 158.9(18) 10_556 . ?
O1 N7 O2 100.5(9) 10_556 . ?
O1 N7 O2 100.5(9) . . ?
N7 O1 Cu1 177.3(10) . . ?
N6 O4 Cu1 104.2(3) . . ?
Cu1 O7 Cu1 111.02(16) . 2_665 ?
Cu1 O7 Cu1 111.02(16) . 3_565 ?
Cu1 O7 Cu1 111.02(16) 2_665 3_565 ?
C13 O8 Cu2 130.29(12) . 10_556 ?
C13 O8 Cu2 130.29(12) . . ?
Cu2 O8 Cu2 99.4(2) 10_556 . ?
C18A O9 Cu2 125.6(11) . . ?
C18B O9 Cu2 119.9(14) . . ?
C15 O10 Cu2 128.3(2) . 10_556 ?
C15 O10 Cu2 128.3(2) . . ?
Cu2 O10 Cu2 100.0(3) 10_556 . ?
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 N5 1.328(7) . ?
C1 N2 1.344(6) . ?
C1 C2 1.489(7) . ?
C2 C3 1.373(8) . ?
C2 C4 1.391(8) . ?
C3 N1 1.338(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.348(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.411(9) . ?
C5 H5 0.9300 . ?
C6 N1 1.320(7) . ?
C6 H6 0.9300 . ?
C7 N5 1.328(7) 2_665 ?
C7 N4 1.363(6) . ?
C7 C8 1.460(7) . ?
C8 C9 1.347(7) . ?
C8 C10 1.419(8) . ?
C9 N3 1.332(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.361(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.345(11) . ?
C11 H11 0.9300 . ?
C12 N3 1.359(9) . ?
C12 H12 0.9300 . ?
C13 O8 1.343(12) . ?
C13 C14 1.492(12) . ?
C13 H13A 0.9599 . ?
C13 H13B 0.9599 . ?
C14 H14A 0.9598 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 O10 1.492(19) . ?
C15 C19 1.51(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 N8A 1.41(2) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9601 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 H19A 0.96(12) 10_556 ?
C19 H19B 0.96(2) 10_556 ?
C19 H19C 0.96(11) 10_556 ?
C17A N8A 1.412(18) . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C18A O9 1.145(18) . ?
C18A N8A 1.34(2) . ?
C18A H18A 0.9300 . ?
C17B N8B 1.50(2) . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?
C18B N8B 1.32(3) . ?
C18B O9 1.34(3) . ?
C18B H18B 0.9300 . ?
Cu1 N2 1.972(4) . ?
Cu1 N4 1.981(4) . ?
Cu1 O7 1.986(2) . ?
Cu1 O4 2.006(4) . ?
Cu1 O1 2.507(6) . ?
Cu2 O10 1.928(4) . ?
Cu2 O8 1.936(4) . ?
Cu2 N1 2.014(4) . ?
Cu2 N3 2.017(5) . ?
Cu2 O9 2.296(4) . ?
Cu2 Cu2 2.9539(14) 10_556 ?
N2 N4 1.368(6) 3_565 ?
N6 O5 1.223(7) . ?
N6 O6 1.231(7) . ?
N6 O4 1.271(7) . ?
N7 O1 1.119(6) 10_556 ?
N7 O1 1.119(6) . ?
N7 O2 1.445(17) . ?
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
N5 C1 C2 C3 140.4(6) . . . . ?
N2 C1 C2 C3 -38.0(8) . . . . ?
N5 C1 C2 C4 -36.1(8) . . . . ?
N2 C1 C2 C4 145.4(6) . . . . ?
C4 C2 C3 N1 -2.2(9) . . . . ?
C1 C2 C3 N1 -178.8(5) . . . . ?
C3 C2 C4 C5 1.2(10) . . . . ?
C1 C2 C4 C5 177.9(6) . . . . ?
C2 C4 C5 C6 0.7(11) . . . . ?
C4 C5 C6 N1 -1.9(11) . . . . ?
N5 C7 C8 C9 -138.2(6) 2_665 . . . ?
N4 C7 C8 C9 39.2(8) . . . . ?
N5 C7 C8 C10 39.9(8) 2_665 . . . ?
N4 C7 C8 C10 -142.7(6) . . . . ?
C10 C8 C9 N3 0.8(9) . . . . ?
C7 C8 C9 N3 178.9(5) . . . . ?
C9 C8 C10 C11 -1.6(9) . . . . ?
C7 C8 C10 C11 -179.8(6) . . . . ?
C8 C10 C11 C12 2.8(12) . . . . ?
C10 C11 C12 N3 -3.1(13) . . . . ?
O9 C18A N8A C16 23(5) . . . . ?
O9 C18A N8A C17A -143(3) . . . . ?
O9 C18B N8B C17B 178.4(18) . . . . ?
C5 C6 N1 C3 1.0(9) . . . . ?
C5 C6 N1 Cu2 -178.1(5) . . . . ?
C2 C3 N1 C6 1.0(8) . . . . ?
C2 C3 N1 Cu2 -179.8(4) . . . . ?
N5 C1 N2 N4 -0.4(6) . . . 3_565 ?
C2 C1 N2 N4 178.1(5) . . . 3_565 ?
N5 C1 N2 Cu1 169.0(4) . . . . ?
C2 C1 N2 Cu1 -12.5(8) . . . . ?
C8 C9 N3 C12 -0.9(9) . . . . ?
C8 C9 N3 Cu2 178.4(4) . . . . ?
C11 C12 N3 C9 2.1(10) . . . . ?
C11 C12 N3 Cu2 -177.2(6) . . . . ?
N5 C7 N4 N2 0.7(6) 2_665 . . 2_665 ?
C8 C7 N4 N2 -176.9(5) . . . 2_665 ?
N5 C7 N4 Cu1 -169.6(4) 2_665 . . . ?
C8 C7 N4 Cu1 12.7(8) . . . . ?
N2 C1 N5 C7 0.8(6) . . . 3_565 ?
C2 C1 N5 C7 -177.7(5) . . . 3_565 ?
O5 N6 O4 Cu1 -175.6(5) . . . . ?
O6 N6 O4 Cu1 4.3(6) . . . . ?
C14 C13 O8 Cu2 89.7(6) . . . 10_556 ?
C14 C13 O8 Cu2 -89.7(6) . . . . ?
N8A C18A O9 Cu2 171(2) . . . . ?
N8B C18B O9 Cu2 178.6(15) . . . . ?
C19 C15 O10 Cu2 102.5(8) . . . 10_556 ?
C19 C15 O10 Cu2 -102.5(8) . . . . ?
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 -0.014 4520 981 ' '
2 0.667 0.333 0.250 7 1 ' '
3 0.333 0.667 0.750 7 1 ' '
