#------------------------------------------------------------------------------
#$Date: 2022-07-23 03:13:57 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276838 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/07/7710748.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_7710748
loop_
_publ_author_name
'Duan, Jingui'
'Dong, Qiubing'
'Ge, Kai'
'Zhang, Mingxing'
'Wang, Huijie'
_publ_section_title
;
 Rotation Configuration Control of the sp2 Bond in
 Diimidazole−dicarboxylate Linker for Isomerism of Porous
 Coordination Polymers
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01982E
_journal_year                    2022
_chemical_formula_sum            'C66 H48 Cu3 N12 O12'
_chemical_formula_weight         1391.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2022-04-14 deposited with the CCDC.	2022-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.577(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.0772(6)
_cell_length_b                   32.4115(10)
_cell_length_c                   19.4415(15)
_cell_measurement_reflns_used    11176
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.876
_cell_measurement_theta_min      2.2740
_cell_volume                     11816.8(11)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0659
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            40509
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.199
_diffrn_reflns_theta_min         1.863
_exptl_absorpt_coefficient_mu    0.574
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.782
_exptl_crystal_description       block
_exptl_crystal_F_000             2844
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.00016(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         10653
_refine_ls_number_restraints     738
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.1351P)²+3.1325P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2026
_refine_ls_wR_factor_ref         0.2124
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7046
_reflns_number_total             10653
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01982e2.cif
_cod_data_source_block           as
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7710748
_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   0.956
_shelx_estimated_absorpt_t_max   0.966
_platon_squeeze_void_probe_radius 1.20
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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_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 0.6547(2) 0.11644(13) 0.2491(2) 0.0520(11) Uani 1 1 d . U . . .
C2 C 0.7232(2) 0.10216(12) 0.2937(2) 0.0492(10) Uani 1 1 d . U . . .
C3 C 0.7230(2) 0.06719(13) 0.3348(2) 0.0501(10) Uani 1 1 d . U . . .
H3 H 0.6802 0.0540 0.3370 0.060 Uiso 1 1 calc R U . . .
C4 C 0.7869(2) 0.05182(12) 0.3728(2) 0.0485(10) Uani 1 1 d . U . . .
C5 C 0.8495(2) 0.07210(12) 0.3706(2) 0.0487(10) Uani 1 1 d . U . . .
H5 H 0.8919 0.0617 0.3959 0.058 Uiso 1 1 calc R U . . .
C6 C 0.8512(2) 0.10844(12) 0.3309(2) 0.0474(10) Uani 1 1 d . U . . .
C7 C 0.7870(2) 0.12181(12) 0.2914(2) 0.0488(10) Uani 1 1 d . U . . .
H7 H 0.7870 0.1447 0.2626 0.059 Uiso 1 1 calc R U . . .
C8 C 0.7852(2) 0.01376(12) 0.4157(2) 0.0511(11) Uani 1 1 d . U . . .
C9 C 0.9183(2) 0.13152(12) 0.3323(2) 0.0447(10) Uani 1 1 d . U . . .
C10 C 0.9845(2) 0.11213(12) 0.3476(2) 0.0460(10) Uani 1 1 d . U . . .
H10 H 0.9872 0.0839 0.3558 0.055 Uiso 1 1 calc R U . . .
C11 C 1.0461(2) 0.13491(12) 0.3507(2) 0.0420(9) Uani 1 1 d . U . . .
C12 C 1.0447(2) 0.17598(12) 0.3357(2) 0.0463(10) Uani 1 1 d . U . . .
H12 H 1.0866 0.1908 0.3365 0.056 Uiso 1 1 calc R U . . .
C13 C 0.9788(2) 0.19498(11) 0.3194(2) 0.0440(10) Uani 1 1 d . U . . .
C14 C 0.9164(2) 0.17330(12) 0.3171(2) 0.0465(10) Uani 1 1 d . U . . .
H14 H 0.8728 0.1868 0.3053 0.056 Uiso 1 1 calc R U . . .
C15 C 1.1389(2) 0.09648(11) 0.4313(2) 0.0420(9) Uani 1 1 d . U . . .
C16 C 1.1006(2) 0.09586(14) 0.4907(2) 0.0589(12) Uani 1 1 d . U . . .
H16A H 1.0679 0.0731 0.4855 0.088 Uiso 1 1 calc R U . . .
H16B H 1.0747 0.1212 0.4916 0.088 Uiso 1 1 calc R U . . .
H16C H 1.1343 0.0929 0.5336 0.088 Uiso 1 1 calc R U . . .
C17 C 1.2178(3) 0.08902(15) 0.3671(3) 0.0626(12) Uani 1 1 d . U . . .
H17 H 1.2595 0.0811 0.3524 0.075 Uiso 1 1 calc R U . . .
C18 C 1.1648(2) 0.11038(16) 0.3286(3) 0.0653(13) Uani 1 1 d . U . . .
H18 H 1.1625 0.1201 0.2833 0.078 Uiso 1 1 calc R U . . .
C19 C 1.0055(4) 0.25948(15) 0.2578(3) 0.0870(19) Uani 1 1 d . U . . .
H19 H 1.0287 0.2481 0.2242 0.104 Uiso 1 1 calc R U . . .
C20 C 0.9940(3) 0.29986(15) 0.2687(3) 0.0817(17) Uani 1 1 d . U . . .
H20 H 1.0078 0.3214 0.2423 0.098 Uiso 1 1 calc R U . . .
C21 C 0.9493(2) 0.26701(12) 0.3442(2) 0.0430(9) Uani 1 1 d . U . . .
C22 C 0.9140(4) 0.25732(15) 0.4051(3) 0.093(2) Uani 1 1 d . U . . .
H22A H 0.9455 0.2409 0.4385 0.139 Uiso 1 1 calc R U . . .
H22B H 0.8707 0.2423 0.3890 0.139 Uiso 1 1 calc R U . . .
H22C H 0.9031 0.2825 0.4268 0.139 Uiso 1 1 calc R U . . .
C23 C 0.6992(2) 0.08930(12) 0.0280(3) 0.0517(11) Uani 1 1 d . U . . .
C24 C 0.7500 0.11036(17) 0.0000 0.0527(16) Uani 1 2 d S TU P . .
H24 H 0.7500 0.1391 0.0000 0.063 Uiso 1 2 calc R U P . .
C25 C 0.6993(2) 0.04635(12) 0.0281(2) 0.0494(10) Uani 1 1 d . U . . .
H25 H 0.6651 0.0321 0.0471 0.059 Uiso 1 1 calc R U . . .
C26 C 0.7500 0.02465(16) 0.0000 0.0437(13) Uani 1 2 d S TU P . .
C27 C 0.7500 -0.02124(16) 0.0000 0.0439(13) Uani 1 2 d S TU P . .
C28 C 0.68655(19) -0.04306(12) -0.0124(2) 0.0439(10) Uani 1 1 d . U . . .
H28 H 0.6435 -0.0288 -0.0209 0.053 Uiso 1 1 calc R U . . .
C29 C 0.68641(18) -0.08530(12) -0.0125(2) 0.0423(9) Uani 1 1 d . U . . .
C30 C 0.7500 -0.10723(17) 0.0000 0.0443(13) Uani 1 2 d S TU P . .
H30 H 0.7500 -0.1359 0.0000 0.053 Uiso 1 2 calc R U P . .
C31 C 0.6065(3) -0.14004(17) 0.0150(3) 0.0852(18) Uani 1 1 d . U . . .
H31 H 0.6333 -0.1490 0.0573 0.102 Uiso 1 1 calc R U . . .
C32 C 0.5456(3) -0.15586(17) -0.0181(3) 0.0842(18) Uani 1 1 d . U . . .
H32 H 0.5227 -0.1785 -0.0026 0.101 Uiso 1 1 calc R U . . .
C33 C 0.5689(2) -0.10692(12) -0.0808(2) 0.0458(10) Uani 1 1 d . U . . .
C34 C 0.5634(3) -0.0752(3) -0.1378(3) 0.118(3) Uani 1 1 d . U . . .
H34A H 0.5371 -0.0865 -0.1805 0.178 Uiso 1 1 calc R U . . .
H34B H 0.6104 -0.0677 -0.1443 0.178 Uiso 1 1 calc R U . . .
H34C H 0.5392 -0.0513 -0.1249 0.178 Uiso 1 1 calc R U . . .
C35 C 0.6459(2) 0.11354(13) 0.0595(2) 0.0481(10) Uani 1 1 d . U . . .
Cu1 Cu 1.2500 0.04078(2) 0.5000 0.0390(2) Uani 1 2 d S TU P . .
Cu2 Cu 0.57008(2) 0.14328(2) 0.14032(3) 0.04046(19) Uani 1 1 d . U . . .
N1 N 0.97597(16) 0.23898(9) 0.30665(17) 0.0418(8) Uani 1 1 d . U . . .
N2 N 0.96038(16) 0.30460(9) 0.32225(18) 0.0405(8) Uani 1 1 d . U . . .
N3 N 1.11441(17) 0.11487(10) 0.37002(17) 0.0430(8) Uani 1 1 d . U . . .
N4 N 1.20193(15) 0.08045(9) 0.43138(17) 0.0404(8) Uani 1 1 d . U . . .
N5 N 0.62175(16) -0.10840(9) -0.02475(18) 0.0419(8) Uani 1 1 d . U . . .
N6 N 0.52126(15) -0.13464(9) -0.07736(18) 0.0420(8) Uani 1 1 d . U . . .
O1 O 0.59749(14) 0.10012(9) 0.25343(16) 0.0528(7) Uani 1 1 d . U . . .
O2 O 0.66145(14) 0.14510(8) 0.20562(16) 0.0502(7) Uani 1 1 d . U . . .
O3 O 0.72484(15) 0.00336(8) 0.43073(15) 0.0515(7) Uani 1 1 d . U . . .
O4 O 0.83998(15) -0.00630(9) 0.43570(18) 0.0614(8) Uani 1 1 d . U . . .
O5 O 0.60984(13) 0.09428(7) 0.09807(16) 0.0483(7) Uani 1 1 d . U . . .
O6 O 0.64099(16) 0.15131(8) 0.04983(17) 0.0553(8) Uani 1 1 d . U . . .
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
O1 C1 O2 123.8(4) . . ?
O1 C1 C2 121.1(4) . . ?
O2 C1 C2 115.0(4) . . ?
C7 C2 C3 119.4(4) . . ?
C7 C2 C1 121.2(4) . . ?
C3 C2 C1 119.3(4) . . ?
C2 C3 C4 120.1(4) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 C8 121.4(4) . . ?
C3 C4 C8 119.0(4) . . ?
C4 C5 C6 121.6(4) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C7 C6 C5 117.1(4) . . ?
C7 C6 C9 121.6(4) . . ?
C5 C6 C9 121.2(3) . . ?
C2 C7 C6 122.0(4) . . ?
C2 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
O4 C8 O3 122.3(4) . . ?
O4 C8 C4 120.6(4) . . ?
O3 C8 C4 117.1(3) . . ?
C14 C9 C10 118.3(4) . . ?
C14 C9 C6 120.1(3) . . ?
C10 C9 C6 121.6(3) . . ?
C11 C10 C9 120.0(4) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 122.0(3) . . ?
C12 C11 N3 118.6(4) . . ?
C10 C11 N3 119.4(3) . . ?
C11 C12 C13 117.8(4) . . ?
C11 C12 H12 121.1 . . ?
C13 C12 H12 121.1 . . ?
C14 C13 C12 121.6(4) . . ?
C14 C13 N1 119.5(3) . . ?
C12 C13 N1 118.8(4) . . ?
C13 C14 C9 120.2(4) . . ?
C13 C14 H14 119.9 . . ?
C9 C14 H14 119.9 . . ?
N4 C15 N3 110.4(4) . . ?
N4 C15 C16 125.4(4) . . ?
N3 C15 C16 124.1(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N4 110.2(4) . . ?
C18 C17 H17 124.9 . . ?
N4 C17 H17 124.9 . . ?
C17 C18 N3 105.5(4) . . ?
C17 C18 H18 127.3 . . ?
N3 C18 H18 127.3 . . ?
C20 C19 N1 105.3(5) . . ?
C20 C19 H19 127.3 . . ?
N1 C19 H19 127.3 . . ?
N2 C20 C19 110.5(4) . . ?
N2 C20 H20 124.8 . . ?
C19 C20 H20 124.8 . . ?
N2 C21 N1 110.8(4) . . ?
N2 C21 C22 124.8(4) . . ?
N1 C21 C22 124.4(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C25 119.7(4) . . ?
C24 C23 C35 118.7(4) . . ?
C25 C23 C35 121.6(4) . . ?
C23 C24 C23 120.5(5) . 2_655 ?
C23 C24 H24 119.7 . . ?
C23 C24 H24 119.7 2_655 . ?
C26 C25 C23 120.5(4) . . ?
C26 C25 H25 119.7 . . ?
C23 C25 H25 119.7 . . ?
C25 C26 C25 119.0(5) 2_655 . ?
C25 C26 C27 120.5(3) 2_655 . ?
C25 C26 C27 120.5(3) . . ?
C28 C27 C28 118.6(5) 2_655 . ?
C28 C27 C26 120.7(2) 2_655 . ?
C28 C27 C26 120.7(2) . . ?
C29 C28 C27 120.8(4) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 120.7(4) . . ?
C28 C29 N5 121.8(3) . . ?
C30 C29 N5 117.5(4) . . ?
C29 C30 C29 118.4(5) . 2_655 ?
C29 C30 H30 120.8 . . ?
C29 C30 H30 120.8 2_655 . ?
C32 C31 N5 106.2(5) . . ?
C32 C31 H31 126.9 . . ?
N5 C31 H31 126.9 . . ?
C31 C32 N6 110.6(4) . . ?
C31 C32 H32 124.7 . . ?
N6 C32 H32 124.7 . . ?
N6 C33 N5 111.4(3) . . ?
N6 C33 C34 124.1(4) . . ?
N5 C33 C34 124.3(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O6 C35 O5 122.7(4) . . ?
O6 C35 C23 119.5(4) . . ?
O5 C35 C23 117.7(4) . . ?
O6 C35 Cu2 71.3(2) . . ?
O5 C35 Cu2 51.96(19) . . ?
C23 C35 Cu2 165.0(3) . . ?
N4 Cu1 N4 97.80(18) 2_756 . ?
N4 Cu1 O3 166.44(12) 2_756 6_655 ?
N4 Cu1 O3 89.20(12) . 6_655 ?
N4 Cu1 O3 89.20(12) 2_756 5_756 ?
N4 Cu1 O3 166.44(12) . 5_756 ?
O3 Cu1 O3 86.43(17) 6_655 5_756 ?
N6 Cu2 O2 173.39(12) 5_655 . ?
N6 Cu2 N2 93.71(13) 5_655 7_655 ?
O2 Cu2 N2 91.29(12) . 7_655 ?
N6 Cu2 O5 89.46(12) 5_655 . ?
O2 Cu2 O5 86.03(11) . . ?
N2 Cu2 O5 173.19(12) 7_655 . ?
N6 Cu2 O6 96.49(13) 5_655 . ?
O2 Cu2 O6 85.32(12) . . ?
N2 Cu2 O6 114.73(12) 7_655 . ?
O5 Cu2 O6 58.84(10) . . ?
N6 Cu2 C35 95.91(14) 5_655 . ?
O2 Cu2 C35 82.57(13) . . ?
N2 Cu2 C35 143.36(14) 7_655 . ?
O5 Cu2 C35 30.02(12) . . ?
O6 Cu2 C35 29.00(11) . . ?
C21 N1 C19 107.4(3) . . ?
C21 N1 C13 126.0(3) . . ?
C19 N1 C13 126.3(4) . . ?
C21 N2 C20 106.0(3) . . ?
C21 N2 Cu2 126.6(3) . 7_655 ?
C20 N2 Cu2 127.3(3) . 7_655 ?
C15 N3 C18 108.0(3) . . ?
C15 N3 C11 125.7(3) . . ?
C18 N3 C11 126.3(3) . . ?
C15 N4 C17 106.0(3) . . ?
C15 N4 Cu1 125.2(3) . . ?
C17 N4 Cu1 127.0(3) . . ?
C33 N5 C31 106.4(3) . . ?
C33 N5 C29 128.0(3) . . ?
C31 N5 C29 125.1(4) . . ?
C33 N6 C32 105.3(3) . . ?
C33 N6 Cu2 128.5(3) . 5_655 ?
C32 N6 Cu2 126.0(3) . 5_655 ?
C1 O2 Cu2 102.8(2) . . ?
C8 O3 Cu1 103.3(2) . 5_756 ?
C35 O5 Cu2 98.0(2) . . ?
C35 O6 Cu2 79.7(3) . . ?
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 O1 1.230(5) . ?
C1 O2 1.278(5) . ?
C1 C2 1.503(5) . ?
C2 C7 1.382(6) . ?
C2 C3 1.387(6) . ?
C3 C4 1.396(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.371(6) . ?
C4 C8 1.493(6) . ?
C5 C6 1.412(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.389(5) . ?
C6 C9 1.478(6) . ?
C7 H7 0.9300 . ?
C8 O4 1.231(5) . ?
C8 O3 1.285(5) . ?
C9 C14 1.385(5) . ?
C9 C10 1.394(5) . ?
C10 C11 1.380(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.362(5) . ?
C11 N3 1.442(5) . ?
C12 C13 1.383(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.377(6) . ?
C13 N1 1.446(5) . ?
C14 H14 0.9300 . ?
C15 N4 1.310(5) . ?
C15 N3 1.337(5) . ?
C15 C16 1.475(6) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.336(6) . ?
C17 N4 1.367(6) . ?
C17 H17 0.9300 . ?
C18 N3 1.370(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.350(7) . ?
C19 N1 1.362(6) . ?
C19 H19 0.9300 . ?
C20 N2 1.329(6) . ?
C20 H20 0.9300 . ?
C21 N2 1.320(5) . ?
C21 N1 1.324(5) . ?
C21 C22 1.499(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.376(5) . ?
C23 C25 1.392(5) . ?
C23 C35 1.502(6) . ?
C24 C23 1.376(5) 2_655 ?
C24 H24 0.9300 . ?
C25 C26 1.386(5) . ?
C25 H25 0.9300 . ?
C26 C25 1.386(5) 2_655 ?
C26 C27 1.487(7) . ?
C27 C28 1.384(5) 2_655 ?
C27 C28 1.384(5) . ?
C28 C29 1.369(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.388(5) . ?
C29 N5 1.425(5) . ?
C30 C29 1.388(5) 2_655 ?
C30 H30 0.9300 . ?
C31 C32 1.324(7) . ?
C31 N5 1.348(6) . ?
C31 H31 0.9300 . ?
C32 N6 1.349(6) . ?
C32 H32 0.9300 . ?
C33 N6 1.288(5) . ?
C33 N5 1.343(5) . ?
C33 C34 1.500(7) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 O6 1.239(5) . ?
C35 O5 1.271(5) . ?
C35 Cu2 2.515(4) . ?
Cu1 N4 1.956(3) 2_756 ?
Cu1 N4 1.956(3) . ?
Cu1 O3 1.963(3) 6_655 ?
Cu1 O3 1.963(3) 5_756 ?
Cu2 N6 1.957(3) 5_655 ?
Cu2 O2 1.960(3) . ?
Cu2 N2 1.969(3) 7_655 ?
Cu2 O5 2.000(3) . ?
Cu2 O6 2.422(3) . ?
N2 Cu2 1.969(3) 7_655 ?
N6 Cu2 1.957(3) 5_655 ?
O3 Cu1 1.963(3) 5_756 ?
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
O1 C1 C2 C7 -176.7(4) . . . . ?
O2 C1 C2 C7 5.9(6) . . . . ?
O1 C1 C2 C3 7.1(7) . . . . ?
O2 C1 C2 C3 -170.4(4) . . . . ?
C7 C2 C3 C4 -0.8(6) . . . . ?
C1 C2 C3 C4 175.5(4) . . . . ?
C2 C3 C4 C5 1.7(7) . . . . ?
C2 C3 C4 C8 -179.0(4) . . . . ?
C3 C4 C5 C6 0.2(7) . . . . ?
C8 C4 C5 C6 -179.1(4) . . . . ?
C4 C5 C6 C7 -2.9(6) . . . . ?
C4 C5 C6 C9 176.1(4) . . . . ?
C3 C2 C7 C6 -2.1(7) . . . . ?
C1 C2 C7 C6 -178.3(4) . . . . ?
C5 C6 C7 C2 3.9(6) . . . . ?
C9 C6 C7 C2 -175.2(4) . . . . ?
C5 C4 C8 O4 -18.6(7) . . . . ?
C3 C4 C8 O4 162.1(4) . . . . ?
C5 C4 C8 O3 161.0(4) . . . . ?
C3 C4 C8 O3 -18.3(6) . . . . ?
C7 C6 C9 C14 24.0(6) . . . . ?
C5 C6 C9 C14 -154.9(4) . . . . ?
C7 C6 C9 C10 -154.8(4) . . . . ?
C5 C6 C9 C10 26.2(6) . . . . ?
C14 C9 C10 C11 3.2(6) . . . . ?
C6 C9 C10 C11 -178.0(4) . . . . ?
C9 C10 C11 C12 -3.3(6) . . . . ?
C9 C10 C11 N3 176.8(4) . . . . ?
C10 C11 C12 C13 2.1(6) . . . . ?
N3 C11 C12 C13 -178.0(4) . . . . ?
C11 C12 C13 C14 -0.9(6) . . . . ?
C11 C12 C13 N1 177.0(4) . . . . ?
C12 C13 C14 C9 0.9(6) . . . . ?
N1 C13 C14 C9 -177.0(4) . . . . ?
C10 C9 C14 C13 -2.0(6) . . . . ?
C6 C9 C14 C13 179.1(4) . . . . ?
N4 C17 C18 N3 -0.5(6) . . . . ?
N1 C19 C20 N2 1.2(7) . . . . ?
C25 C23 C24 C23 0.1(3) . . . 2_655 ?
C35 C23 C24 C23 178.5(5) . . . 2_655 ?
C24 C23 C25 C26 -0.3(6) . . . . ?
C35 C23 C25 C26 -178.6(3) . . . . ?
C23 C25 C26 C25 0.1(3) . . . 2_655 ?
C23 C25 C26 C27 -179.9(3) . . . . ?
C25 C26 C27 C28 38.2(3) 2_655 . . 2_655 ?
C25 C26 C27 C28 -141.8(3) . . . 2_655 ?
C25 C26 C27 C28 -141.8(3) 2_655 . . . ?
C25 C26 C27 C28 38.2(3) . . . . ?
C28 C27 C28 C29 0.0(3) 2_655 . . . ?
C26 C27 C28 C29 180.0(3) . . . . ?
C27 C28 C29 C30 0.0(6) . . . . ?
C27 C28 C29 N5 179.6(3) . . . . ?
C28 C29 C30 C29 0.0(3) . . . 2_655 ?
N5 C29 C30 C29 -179.6(4) . . . 2_655 ?
N5 C31 C32 N6 -1.0(8) . . . . ?
C24 C23 C35 O6 11.8(6) . . . . ?
C25 C23 C35 O6 -169.9(4) . . . . ?
C24 C23 C35 O5 -165.1(3) . . . . ?
C25 C23 C35 O5 13.2(6) . . . . ?
C24 C23 C35 Cu2 -122.0(10) . . . . ?
C25 C23 C35 Cu2 56.3(13) . . . . ?
N2 C21 N1 C19 -0.2(5) . . . . ?
C22 C21 N1 C19 -178.0(5) . . . . ?
N2 C21 N1 C13 174.7(3) . . . . ?
C22 C21 N1 C13 -3.2(7) . . . . ?
C20 C19 N1 C21 -0.6(6) . . . . ?
C20 C19 N1 C13 -175.5(5) . . . . ?
C14 C13 N1 C21 61.2(5) . . . . ?
C12 C13 N1 C21 -116.8(5) . . . . ?
C14 C13 N1 C19 -124.9(5) . . . . ?
C12 C13 N1 C19 57.1(6) . . . . ?
N1 C21 N2 C20 0.9(5) . . . . ?
C22 C21 N2 C20 178.8(5) . . . . ?
N1 C21 N2 Cu2 179.0(2) . . . 7_655 ?
C22 C21 N2 Cu2 -3.2(6) . . . 7_655 ?
C19 C20 N2 C21 -1.3(7) . . . . ?
C19 C20 N2 Cu2 -179.4(4) . . . 7_655 ?
N4 C15 N3 C18 -0.1(5) . . . . ?
C16 C15 N3 C18 178.0(4) . . . . ?
N4 C15 N3 C11 178.4(3) . . . . ?
C16 C15 N3 C11 -3.5(6) . . . . ?
C17 C18 N3 C15 0.4(5) . . . . ?
C17 C18 N3 C11 -178.2(4) . . . . ?
C12 C11 N3 C15 118.2(4) . . . . ?
C10 C11 N3 C15 -62.0(5) . . . . ?
C12 C11 N3 C18 -63.5(6) . . . . ?
C10 C11 N3 C18 116.3(5) . . . . ?
N3 C15 N4 C17 -0.2(4) . . . . ?
C16 C15 N4 C17 -178.3(4) . . . . ?
N3 C15 N4 Cu1 -166.1(2) . . . . ?
C16 C15 N4 Cu1 15.8(6) . . . . ?
C18 C17 N4 C15 0.4(5) . . . . ?
C18 C17 N4 Cu1 166.0(3) . . . . ?
N6 C33 N5 C31 1.7(5) . . . . ?
C34 C33 N5 C31 178.0(6) . . . . ?
N6 C33 N5 C29 174.2(4) . . . . ?
C34 C33 N5 C29 -9.6(8) . . . . ?
C32 C31 N5 C33 -0.4(7) . . . . ?
C32 C31 N5 C29 -173.2(5) . . . . ?
C28 C29 N5 C33 57.7(6) . . . . ?
C30 C29 N5 C33 -122.7(4) . . . . ?
C28 C29 N5 C31 -131.2(5) . . . . ?
C30 C29 N5 C31 48.4(6) . . . . ?
N5 C33 N6 C32 -2.3(5) . . . . ?
C34 C33 N6 C32 -178.5(6) . . . . ?
N5 C33 N6 Cu2 174.5(3) . . . 5_655 ?
C34 C33 N6 Cu2 -1.7(7) . . . 5_655 ?
C31 C32 N6 C33 2.0(7) . . . . ?
C31 C32 N6 Cu2 -174.9(4) . . . 5_655 ?
O1 C1 O2 Cu2 -14.0(5) . . . . ?
C2 C1 O2 Cu2 163.4(3) . . . . ?
O4 C8 O3 Cu1 9.6(5) . . . 5_756 ?
C4 C8 O3 Cu1 -170.0(3) . . . 5_756 ?
O6 C35 O5 Cu2 -9.8(5) . . . . ?
C23 C35 O5 Cu2 167.0(3) . . . . ?
O5 C35 O6 Cu2 8.1(4) . . . . ?
C23 C35 O6 Cu2 -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 -0.013 -0.001 -0.003 7474 2543 ' '
