#------------------------------------------------------------------------------
#$Date: 2023-07-05 13:08:29 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284919 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/67/7246771.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_7246771
loop_
_publ_author_name
'Klongdee, Fatima'
'Chainok, Kittipong'
'Youngme, Sujittra'
'Boonmak, Jaursup'
_publ_section_title
;
 Variations in the structural composition of pyrazole-3,5-dicarboxylato
 Cu(ii) complexes with 1,2-di(4-pyridyl)ethane synthesized under different
 conditions
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              3628
_journal_page_last               3636
_journal_paper_doi               10.1039/D3CE00384A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C22 H32 Cu2 N6 O16'
_chemical_formula_weight         763.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-11-04 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.3970(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8496(3)
_cell_length_b                   12.6696(3)
_cell_length_c                   17.0775(3)
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.314
_cell_measurement_theta_min      2.571
_cell_volume                     2977.91(11)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       BrukerAPEX2
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    SHELXL
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 QUEST CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            77537
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.347
_diffrn_reflns_theta_min         2.412
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    1.514
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_description       rod
_exptl_crystal_F_000             1568
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         7422
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0359P)²+1.9936P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0861
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5928
_reflns_number_total             7422
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00384a2.cif
_cod_data_source_block           compound1
_cod_depositor_comments
'Adding full bibliography for 7246767--7246772.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7246771
_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+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_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
Cu1 Cu 0.61529(2) 0.32789(2) 0.98026(2) 0.02719(7) Uani 1 1 d . . . . .
Cu2 Cu 0.39375(2) 0.34177(2) 0.81174(2) 0.02784(8) Uani 1 1 d . . . . .
O1 O 0.75565(10) 0.34980(13) 0.96667(9) 0.0318(3) Uani 1 1 d . . . . .
O2 O 0.85843(11) 0.37263(13) 0.87682(10) 0.0345(4) Uani 1 1 d . . . . .
O3 O 0.40100(11) 0.38235(14) 0.69884(9) 0.0341(4) Uani 1 1 d . . . . .
O4 O 0.50196(12) 0.40696(16) 0.60887(9) 0.0407(4) Uani 1 1 d . . . . .
O5 O 0.61102(11) 0.36780(14) 1.09434(9) 0.0341(4) Uani 1 1 d . . . . .
O6 O 0.51073(12) 0.39797(14) 1.18456(9) 0.0372(4) Uani 1 1 d . . . . .
O7 O 0.25765(10) 0.38027(14) 0.82421(9) 0.0330(3) Uani 1 1 d . . . . .
O8 O 0.15692(11) 0.41838(15) 0.91283(10) 0.0401(4) Uani 1 1 d . . . . .
O9 O 0.64441(13) 0.15789(14) 1.01663(11) 0.0398(4) Uani 1 1 d D . . . .
O10 O 0.35876(14) 0.17160(15) 0.77109(11) 0.0424(4) Uani 1 1 d D . . . .
O11 O 0.90892(15) 0.45037(18) 0.73878(11) 0.0475(4) Uani 1 1 d D . . . .
O12 O 0.15896(16) 0.14859(16) 0.70269(12) 0.0497(5) Uani 1 1 d D . . . .
O13 O 0.09362(16) 0.34976(17) 0.71704(12) 0.0522(5) Uani 1 1 d D . . . .
O14 O 0.08989(14) 0.42983(15) 0.05593(11) 0.0419(4) Uani 1 1 d D . . . .
O15 O 0.91863(17) 0.32013(19) 0.07671(15) 0.0680(7) Uani 1 1 d D . . . .
O16 O 0.83485(16) 0.12830(19) 0.08871(14) 0.0590(5) Uani 1 1 d D . . . .
N1 N 0.60655(12) 0.33289(14) 0.86603(10) 0.0267(4) Uani 1 1 d . . . . .
N2 N 0.53241(12) 0.33889(15) 0.80967(10) 0.0275(4) Uani 1 1 d . . . . .
N3 N 0.47665(12) 0.34223(15) 0.98201(10) 0.0286(4) Uani 1 1 d . . . . .
N4 N 0.40249(12) 0.34631(15) 0.92537(10) 0.0280(4) Uani 1 1 d . . . . .
N5 N 1.31385(14) 0.37753(16) 0.52874(12) 0.0357(4) Uani 1 1 d . . . . .
H5 H 1.3692 0.3899 0.5553 0.043 Uiso 1 1 calc R U . . .
N6 N 0.70065(15) 0.38844(16) 0.26324(13) 0.0404(5) Uani 1 1 d . . . . .
H6 H 0.6451 0.3880 0.2351 0.048 Uiso 1 1 calc R U . . .
C1 C 0.77541(15) 0.36051(16) 0.89524(13) 0.0264(4) Uani 1 1 d . . . . .
C2 C 0.68873(14) 0.35871(16) 0.83525(12) 0.0249(4) Uani 1 1 d . . . . .
C3 C 0.66623(15) 0.38183(17) 0.75544(12) 0.0286(4) Uani 1 1 d . . . . .
H3 H 0.7085 0.4016 0.7194 0.034 Uiso 1 1 calc R U . . .
C4 C 0.56606(15) 0.36852(17) 0.74230(12) 0.0259(4) Uani 1 1 d . . . . .
C5 C 0.48617(15) 0.38739(18) 0.67770(12) 0.0289(4) Uani 1 1 d . . . . .
C6 C 0.52607(16) 0.38038(17) 1.11531(12) 0.0275(4) Uani 1 1 d . . . . .
C7 C 0.44549(15) 0.37403(17) 1.05000(12) 0.0254(4) Uani 1 1 d . . . . .
C8 C 0.34740(15) 0.39913(17) 1.03685(12) 0.0279(4) Uani 1 1 d . . . . .
H8 H 0.3070 0.4226 1.0732 0.033 Uiso 1 1 calc R U . . .
C9 C 0.32353(14) 0.38098(17) 0.95639(12) 0.0254(4) Uani 1 1 d . . . . .
C10 C 0.23790(15) 0.39503(17) 0.89578(13) 0.0287(4) Uani 1 1 d . . . . .
C11 C 1.23895(19) 0.3486(2) 0.56718(15) 0.0396(6) Uani 1 1 d . . . . .
H11 H 1.2473 0.3420 0.6218 0.048 Uiso 1 1 calc R U . . .
C12 C 1.14970(18) 0.3285(2) 0.52598(15) 0.0381(5) Uani 1 1 d . . . . .
H12 H 1.0974 0.3094 0.5528 0.046 Uiso 1 1 calc R U . . .
C13 C 1.13775(16) 0.33678(18) 0.44441(14) 0.0346(5) Uani 1 1 d . . . . .
C14 C 1.21762(18) 0.3678(2) 0.40737(15) 0.0392(5) Uani 1 1 d . . . . .
H14 H 1.2117 0.3752 0.3529 0.047 Uiso 1 1 calc R U . . .
C15 C 1.30526(18) 0.3877(2) 0.45085(15) 0.0392(5) Uani 1 1 d . . . . .
H15 H 1.3585 0.4082 0.4258 0.047 Uiso 1 1 calc R U . . .
C16 C 1.04099(18) 0.3142(2) 0.39763(16) 0.0436(6) Uani 1 1 d . . . . .
H16A H 1.0130 0.2510 0.4179 0.052 Uiso 1 1 calc R U . . .
H16B H 1.0504 0.3016 0.3430 0.052 Uiso 1 1 calc R U . . .
C17 C 0.97218(17) 0.4060(2) 0.40278(14) 0.0389(5) Uani 1 1 d . . . . .
H17A H 0.9593 0.4142 0.4571 0.047 Uiso 1 1 calc R U . . .
H17B H 1.0038 0.4700 0.3876 0.047 Uiso 1 1 calc R U . . .
C18 C 0.70299(18) 0.39962(19) 0.34016(16) 0.0392(5) Uani 1 1 d . . . . .
H18 H 0.6455 0.4058 0.3632 0.047 Uiso 1 1 calc R U . . .
C19 C 0.79086(17) 0.40212(18) 0.38612(15) 0.0348(5) Uani 1 1 d . . . . .
H19 H 0.7928 0.4092 0.4405 0.042 Uiso 1 1 calc R U . . .
C20 C 0.87686(16) 0.39418(18) 0.35181(13) 0.0314(5) Uani 1 1 d . . . . .
C21 C 0.87136(19) 0.3801(2) 0.27115(15) 0.0426(6) Uani 1 1 d . . . . .
H21 H 0.9276 0.3724 0.2466 0.051 Uiso 1 1 calc R U . . .
C22 C 0.7807(2) 0.3778(2) 0.22721(15) 0.0445(6) Uani 1 1 d . . . . .
H22 H 0.7758 0.3688 0.1729 0.053 Uiso 1 1 calc R U . . .
H4 H 0.4016(14) 0.148(2) 0.7435(14) 0.050(9) Uiso 1 1 d D . . . .
H7 H 0.3154(15) 0.166(3) 0.7329(13) 0.085(13) Uiso 1 1 d D . . . .
H1 H 0.6067(16) 0.142(2) 1.0510(13) 0.052(9) Uiso 1 1 d D . . . .
H2 H 0.6937(13) 0.152(3) 1.0502(14) 0.084(13) Uiso 1 1 d D . . . .
H24 H 0.897(2) 0.5117(11) 0.7548(18) 0.073(12) Uiso 1 1 d D . . . .
H23 H 0.896(2) 0.423(2) 0.7817(12) 0.072(11) Uiso 1 1 d D . . . .
H26 H 0.135(2) 0.133(2) 0.6564(9) 0.065(10) Uiso 1 1 d D . . . .
H25 H 0.127(2) 0.2054(15) 0.7022(17) 0.063(10) Uiso 1 1 d D . . . .
H27 H 0.1319(15) 0.370(2) 0.7558(12) 0.052(9) Uiso 1 1 d D . . . .
H28 H 0.0457(14) 0.379(3) 0.7351(19) 0.088(14) Uiso 1 1 d D . . . .
H30 H 0.104(2) 0.435(2) 0.0095(9) 0.065(10) Uiso 1 1 d D . . . .
H29 H 0.081(2) 0.4953(9) 0.0593(17) 0.068(11) Uiso 1 1 d D . . . .
H31 H 0.8794(17) 0.348(2) 0.0416(16) 0.071(11) Uiso 1 1 d D . . . .
H32 H 0.9650(15) 0.358(2) 0.065(2) 0.084(13) Uiso 1 1 d D . . . .
H34 H 0.868(2) 0.1846(17) 0.0926(19) 0.081(13) Uiso 1 1 d D . . . .
H33 H 0.861(2) 0.108(3) 0.1333(12) 0.084(13) Uiso 1 1 d D . . . .
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
N3 Cu1 N1 93.53(7) . . ?
N3 Cu1 O1 165.44(7) . . ?
N1 Cu1 O1 80.31(7) . . ?
N3 Cu1 O5 79.96(7) . . ?
N1 Cu1 O5 162.82(7) . . ?
O1 Cu1 O5 102.13(6) . . ?
N3 Cu1 O9 103.42(7) . . ?
N1 Cu1 O9 107.20(7) . . ?
O1 Cu1 O9 91.04(7) . . ?
O5 Cu1 O9 89.83(7) . . ?
N2 Cu2 N4 93.90(7) . . ?
N2 Cu2 O7 165.83(8) . . ?
N4 Cu2 O7 80.71(7) . . ?
N2 Cu2 O3 80.24(7) . . ?
N4 Cu2 O3 162.24(8) . . ?
O7 Cu2 O3 100.96(6) . . ?
N2 Cu2 O10 98.85(7) . . ?
N4 Cu2 O10 108.58(7) . . ?
O7 Cu2 O10 95.30(7) . . ?
O3 Cu2 O10 88.95(7) . . ?
C1 O1 Cu1 115.86(13) . . ?
C5 O3 Cu2 115.60(13) . . ?
C6 O5 Cu1 115.37(13) . . ?
C10 O7 Cu2 116.13(13) . . ?
N2 N1 C2 108.78(17) . . ?
N2 N1 Cu1 133.32(14) . . ?
C2 N1 Cu1 116.06(13) . . ?
N1 N2 C4 108.83(17) . . ?
N1 N2 Cu2 132.81(14) . . ?
C4 N2 Cu2 116.93(13) . . ?
N4 N3 C7 108.66(17) . . ?
N4 N3 Cu1 132.84(14) . . ?
C7 N3 Cu1 117.17(13) . . ?
N3 N4 C9 108.83(17) . . ?
N3 N4 Cu2 133.30(14) . . ?
C9 N4 Cu2 116.36(14) . . ?
C15 N5 C11 122.0(2) . . ?
C18 N6 C22 122.8(2) . . ?
O2 C1 O1 123.85(19) . . ?
O2 C1 C2 121.92(19) . . ?
O1 C1 C2 114.22(18) . . ?
N1 C2 C3 109.02(18) . . ?
N1 C2 C1 112.77(18) . . ?
C3 C2 C1 138.09(19) . . ?
C4 C3 C2 104.03(18) . . ?
N2 C4 C3 109.33(17) . . ?
N2 C4 C5 112.27(18) . . ?
C3 C4 C5 138.1(2) . . ?
O4 C5 O3 122.95(19) . . ?
O4 C5 C4 122.4(2) . . ?
O3 C5 C4 114.61(18) . . ?
O6 C6 O5 123.28(19) . . ?
O6 C6 C7 121.88(19) . . ?
O5 C6 C7 114.83(18) . . ?
N3 C7 C8 109.34(17) . . ?
N3 C7 C6 112.15(18) . . ?
C8 C7 C6 138.29(19) . . ?
C7 C8 C9 103.98(18) . . ?
N4 C9 C8 109.19(18) . . ?
N4 C9 C10 112.60(18) . . ?
C8 C9 C10 138.09(19) . . ?
O8 C10 O7 123.63(19) . . ?
O8 C10 C9 122.7(2) . . ?
O7 C10 C9 113.66(18) . . ?
N5 C11 C12 120.0(2) . . ?
C11 C12 C13 119.9(2) . . ?
C12 C13 C14 117.8(2) . . ?
C12 C13 C16 121.1(2) . . ?
C14 C13 C16 121.1(2) . . ?
C15 C14 C13 120.4(2) . . ?
N5 C15 C14 119.9(2) . . ?
C13 C16 C17 110.6(2) . . ?
C20 C17 C16 114.0(2) . . ?
N6 C18 C19 119.6(2) . . ?
C18 C19 C20 120.3(2) . . ?
C21 C20 C19 118.4(2) . . ?
C21 C20 C17 122.4(2) . . ?
C19 C20 C17 119.1(2) . . ?
C20 C21 C22 119.1(2) . . ?
N6 C22 C21 119.8(2) . . ?
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
Cu1 N3 1.9323(17) . ?
Cu1 N1 1.9421(18) . ?
Cu1 O1 2.0025(15) . ?
Cu1 O5 2.0199(15) . ?
Cu1 O9 2.2653(18) . ?
Cu2 N2 1.9250(17) . ?
Cu2 N4 1.9315(17) . ?
Cu2 O7 1.9813(15) . ?
Cu2 O3 2.0087(15) . ?
Cu2 O10 2.3000(18) . ?
O1 C1 1.287(3) . ?
O2 C1 1.235(2) . ?
O3 C5 1.273(3) . ?
O4 C5 1.244(3) . ?
O5 C6 1.277(3) . ?
O6 C6 1.245(3) . ?
O7 C10 1.295(3) . ?
O8 C10 1.226(3) . ?
N1 N2 1.329(2) . ?
N1 C2 1.346(3) . ?
N2 C4 1.342(3) . ?
N3 N4 1.331(2) . ?
N3 C7 1.345(3) . ?
N4 C9 1.341(3) . ?
N5 C15 1.328(3) . ?
N5 C11 1.339(3) . ?
N6 C18 1.318(3) . ?
N6 C22 1.333(4) . ?
C1 C2 1.489(3) . ?
C2 C3 1.395(3) . ?
C3 C4 1.391(3) . ?
C4 C5 1.492(3) . ?
C6 C7 1.489(3) . ?
C7 C8 1.389(3) . ?
C8 C9 1.396(3) . ?
C9 C10 1.495(3) . ?
C11 C12 1.376(3) . ?
C12 C13 1.388(3) . ?
C13 C14 1.391(4) . ?
C13 C16 1.509(3) . ?
C14 C15 1.374(3) . ?
C16 C17 1.513(3) . ?
C17 C20 1.506(3) . ?
C18 C19 1.373(3) . ?
C19 C20 1.388(3) . ?
C20 C21 1.383(3) . ?
C21 C22 1.390(3) . ?
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
C2 N1 N2 C4 0.0(2) . . . . ?
Cu1 N1 N2 C4 163.43(16) . . . . ?
C2 N1 N2 Cu2 -165.51(16) . . . . ?
Cu1 N1 N2 Cu2 -2.1(3) . . . . ?
C7 N3 N4 C9 0.2(2) . . . . ?
Cu1 N3 N4 C9 -165.84(16) . . . . ?
C7 N3 N4 Cu2 165.21(16) . . . . ?
Cu1 N3 N4 Cu2 -0.8(3) . . . . ?
Cu1 O1 C1 O2 -178.61(17) . . . . ?
Cu1 O1 C1 C2 2.2(2) . . . . ?
N2 N1 C2 C3 -0.3(2) . . . . ?
Cu1 N1 C2 C3 -166.92(14) . . . . ?
N2 N1 C2 C1 176.57(17) . . . . ?
Cu1 N1 C2 C1 9.9(2) . . . . ?
O2 C1 C2 N1 173.0(2) . . . . ?
O1 C1 C2 N1 -7.9(3) . . . . ?
O2 C1 C2 C3 -11.5(4) . . . . ?
O1 C1 C2 C3 167.7(2) . . . . ?
N1 C2 C3 C4 0.4(2) . . . . ?
C1 C2 C3 C4 -175.2(2) . . . . ?
N1 N2 C4 C3 0.3(2) . . . . ?
Cu2 N2 C4 C3 168.39(15) . . . . ?
N1 N2 C4 C5 -174.41(17) . . . . ?
Cu2 N2 C4 C5 -6.3(2) . . . . ?
C2 C3 C4 N2 -0.4(2) . . . . ?
C2 C3 C4 C5 172.2(3) . . . . ?
Cu2 O3 C5 O4 176.76(18) . . . . ?
Cu2 O3 C5 C4 -3.6(2) . . . . ?
N2 C4 C5 O4 -173.9(2) . . . . ?
C3 C4 C5 O4 13.6(4) . . . . ?
N2 C4 C5 O3 6.4(3) . . . . ?
C3 C4 C5 O3 -166.1(3) . . . . ?
Cu1 O5 C6 O6 174.97(17) . . . . ?
Cu1 O5 C6 C7 -5.9(2) . . . . ?
N4 N3 C7 C8 0.3(2) . . . . ?
Cu1 N3 C7 C8 168.83(14) . . . . ?
N4 N3 C7 C6 -175.25(17) . . . . ?
Cu1 N3 C7 C6 -6.7(2) . . . . ?
O6 C6 C7 N3 -172.6(2) . . . . ?
O5 C6 C7 N3 8.2(3) . . . . ?
O6 C6 C7 C8 13.7(4) . . . . ?
O5 C6 C7 C8 -165.5(3) . . . . ?
N3 C7 C8 C9 -0.6(2) . . . . ?
C6 C7 C8 C9 173.1(2) . . . . ?
N3 N4 C9 C8 -0.6(2) . . . . ?
Cu2 N4 C9 C8 -168.49(14) . . . . ?
N3 N4 C9 C10 176.16(18) . . . . ?
Cu2 N4 C9 C10 8.3(2) . . . . ?
C7 C8 C9 N4 0.8(2) . . . . ?
C7 C8 C9 C10 -174.8(3) . . . . ?
Cu2 O7 C10 O8 -179.43(18) . . . . ?
Cu2 O7 C10 C9 0.6(2) . . . . ?
N4 C9 C10 O8 174.3(2) . . . . ?
C8 C9 C10 O8 -10.2(4) . . . . ?
N4 C9 C10 O7 -5.7(3) . . . . ?
C8 C9 C10 O7 169.7(2) . . . . ?
C15 N5 C11 C12 -0.1(4) . . . . ?
N5 C11 C12 C13 1.0(4) . . . . ?
C11 C12 C13 C14 -1.4(4) . . . . ?
C11 C12 C13 C16 179.4(2) . . . . ?
C12 C13 C14 C15 1.0(4) . . . . ?
C16 C13 C14 C15 -179.7(2) . . . . ?
C11 N5 C15 C14 -0.2(4) . . . . ?
C13 C14 C15 N5 -0.2(4) . . . . ?
C12 C13 C16 C17 77.3(3) . . . . ?
C14 C13 C16 C17 -101.9(3) . . . . ?
C13 C16 C17 C20 174.8(2) . . . . ?
C22 N6 C18 C19 1.0(4) . . . . ?
N6 C18 C19 C20 0.8(4) . . . . ?
C18 C19 C20 C21 -2.2(4) . . . . ?
C18 C19 C20 C17 175.0(2) . . . . ?
C16 C17 C20 C21 -57.9(3) . . . . ?
C16 C17 C20 C19 125.0(3) . . . . ?
C19 C20 C21 C22 2.0(4) . . . . ?
C17 C20 C21 C22 -175.2(2) . . . . ?
C18 N6 C22 C21 -1.2(4) . . . . ?
C20 C21 C22 N6 -0.4(4) . . . . ?
