#------------------------------------------------------------------------------
#$Date: 2021-06-04 03:58:31 +0300 (Fri, 04 Jun 2021) $
#$Revision: 265751 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/87/4518734.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_4518734
loop_
_publ_author_name
'Yusuf, Tunde L.'
'Oladipo, Segun D.'
'Zamisa, Sizwe'
'Kumalo, Hezekiel M.'
'Lawal, Isiaka A.'
'Lawal, Monsurat M.'
'Mabuba, Nonhlangabezo'
_publ_section_title
;
 Design of New Schiff-Base Copper(II) Complexes: Synthesis, Crystal
 Structures, DFT Study, and Binding Potency toward Cytochrome P450 3A4
;
_journal_issue                   21
_journal_name_full               'ACS Omega'
_journal_page_first              13704
_journal_page_last               13718
_journal_paper_doi               10.1021/acsomega.1c00906
_journal_volume                  6
_journal_year                    2021
_chemical_formula_moiety         'C26 H18 Cl2 Cu N2 O4'
_chemical_formula_sum            'C26 H18 Cl2 Cu N2 O4'
_chemical_formula_weight         556.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-21
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_cell_angle_alpha                90
_cell_angle_beta                 110.518(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0280(9)
_cell_length_b                   14.7995(12)
_cell_length_c                   13.5238(10)
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    100.33
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      2.39
_cell_volume                     2254.6(3)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.33
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0720
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29792
_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         26.496
_diffrn_reflns_theta_min         1.953
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.245
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0839 before and 0.0612 after correction.
The Ratio of minimum to maximum transmission is 0.9073.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_description       block
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.209
_refine_diff_density_min         -3.651
_refine_diff_density_rms         0.374
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         29792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.1023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+190.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3183
_refine_ls_wR_factor_ref         0.3223
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25292
_reflns_number_total             29792
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao1c00906_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 4518733--4518734.cif.'
_cod_database_code               4518734
_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_max   0.907
_shelx_estimated_absorpt_t_min   0.763
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.421(10)
 0.579(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C14) = Uanis(C19) = Uanis(C18) = Uanis(C17) = Uanis(C16) = Uanis(C15) =
Uanis(C4) = Uanis(C3) = Uanis(C2) = Uanis(C1) = Uanis(C6) = Uanis(C5)
Uanis(O3) = Uanis(O1)
Uanis(N2) = Uanis(N1)
Uanis(C11) = Uanis(C12) = Uanis(C13) = Uanis(C8) = Uanis(C9) = Uanis(C10) =
Uanis(C25) = Uanis(C24) = Uanis(C23) = Uanis(C22) = Uanis(C21) = Uanis(C26)
Uanis(O4) = Uanis(O2)
Uanis(C7) = Uanis(C20)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4A), C5(H5), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C16(H16), C17(H17), C18(H18), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26)
4.b Idealised tetrahedral OH refined as rotating group:
 O2(H2), O4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.19718(15) 0.12988(11) 0.15492(13) 0.0103(4) Uani 1 1 d . . . . .
Cl1 Cl 0.4373(3) 0.0860(2) 0.3802(3) 0.0171(8) Uani 1 1 d . . . . .
Cl2 Cl 0.1651(3) 0.1858(3) 0.3790(3) 0.0203(9) Uani 1 1 d . . . . .
O1 O 0.0471(8) 0.0788(6) 0.1369(7) 0.0148(16) Uani 1 1 d . . . . .
O2 O -0.1782(9) 0.0450(7) 0.0936(8) 0.0220(18) Uani 1 1 d . . . . .
H2 H -0.142847 0.093411 0.090945 0.033 Uiso 1 1 calc R U . . .
O3 O 0.3332(8) 0.1849(6) 0.1393(7) 0.0148(16) Uani 1 1 d . . . . .
O4 O 0.5359(9) 0.2229(7) 0.1172(8) 0.0220(18) Uani 1 1 d . . . . .
H4 H 0.505195 0.173400 0.123926 0.033 Uiso 1 1 calc R U . . .
N1 N 0.2757(10) 0.0096(7) 0.1723(8) 0.0101(17) Uani 1 1 d . . . . .
N2 N 0.1263(10) 0.2499(7) 0.1633(8) 0.0101(17) Uani 1 1 d . . . . .
C1 C 0.0170(13) -0.0064(9) 0.1249(10) 0.0126(9) Uani 1 1 d . . . . .
C2 C -0.1035(13) -0.0265(9) 0.1011(10) 0.0126(9) Uani 1 1 d . . . . .
C3 C -0.1447(13) -0.1122(9) 0.0903(10) 0.0126(9) Uani 1 1 d . . . . .
H3 H -0.226600 -0.123193 0.076298 0.015 Uiso 1 1 calc R U . . .
C4 C -0.0680(12) -0.1843(9) 0.0997(10) 0.0126(9) Uani 1 1 d . . . . .
H4A H -0.097323 -0.244493 0.091716 0.015 Uiso 1 1 calc R U . . .
C5 C 0.0499(12) -0.1684(9) 0.1203(10) 0.0126(9) Uani 1 1 d . . . . .
H5 H 0.102563 -0.217710 0.126826 0.015 Uiso 1 1 calc R U . . .
C6 C 0.0936(13) -0.0794(9) 0.1320(10) 0.0126(9) Uani 1 1 d . . . . .
C7 C 0.2196(12) -0.0662(9) 0.1538(10) 0.014(2) Uani 1 1 d . . . . .
H7 H 0.265204 -0.118779 0.154486 0.016 Uiso 1 1 calc R U . . .
C8 C 0.4012(13) 0.0035(10) 0.1938(11) 0.0158(10) Uani 1 1 d . . . . .
C9 C 0.4834(13) 0.0391(9) 0.2830(11) 0.0158(10) Uani 1 1 d . . . . .
C10 C 0.6040(13) 0.0365(9) 0.3015(11) 0.0158(10) Uani 1 1 d . . . . .
H10 H 0.659340 0.060170 0.364969 0.019 Uiso 1 1 calc R U . . .
C11 C 0.6429(13) -0.0018(9) 0.2247(10) 0.0158(10) Uani 1 1 d . . . . .
H11 H 0.724726 -0.001396 0.233232 0.019 Uiso 1 1 calc R U . . .
C12 C 0.5613(13) -0.0396(9) 0.1376(11) 0.0158(10) Uani 1 1 d . . . . .
H12 H 0.588354 -0.070116 0.088492 0.019 Uiso 1 1 calc R U . . .
C13 C 0.4410(13) -0.0353(9) 0.1178(11) 0.0158(10) Uani 1 1 d . . . . .
H13 H 0.386027 -0.058222 0.053650 0.019 Uiso 1 1 calc R U . . .
C14 C 0.3465(13) 0.2680(9) 0.1194(10) 0.0126(9) Uani 1 1 d . . . . .
C15 C 0.4561(13) 0.2910(9) 0.1075(10) 0.0126(9) Uani 1 1 d . . . . .
C16 C 0.4836(13) 0.3771(9) 0.0899(10) 0.0126(9) Uani 1 1 d . . . . .
H16 H 0.558969 0.390159 0.085261 0.015 Uiso 1 1 calc R U . . .
C17 C 0.4018(12) 0.4463(9) 0.0787(10) 0.0126(9) Uani 1 1 d . . . . .
H17 H 0.420090 0.506249 0.064276 0.015 Uiso 1 1 calc R U . . .
C18 C 0.2948(13) 0.4275(9) 0.0885(10) 0.0126(9) Uani 1 1 d . . . . .
H18 H 0.239772 0.475183 0.081584 0.015 Uiso 1 1 calc R U . . .
C19 C 0.2640(12) 0.3392(9) 0.1085(10) 0.0126(9) Uani 1 1 d . . . . .
C20 C 0.1593(12) 0.3244(9) 0.1330(10) 0.014(2) Uani 1 1 d . . . . .
H20 H 0.108496 0.374927 0.126227 0.016 Uiso 1 1 calc R U . . .
C21 C 0.0229(13) 0.2518(9) 0.1929(11) 0.0158(10) Uani 1 1 d . . . . .
C22 C 0.0284(13) 0.2210(10) 0.2897(11) 0.0158(10) Uani 1 1 d . . . . .
C23 C -0.0706(13) 0.2154(9) 0.3205(11) 0.0158(10) Uani 1 1 d . . . . .
H23 H -0.063344 0.194703 0.389027 0.019 Uiso 1 1 calc R U . . .
C24 C -0.1806(13) 0.2411(9) 0.2481(10) 0.0158(10) Uani 1 1 d . . . . .
H24 H -0.250533 0.236812 0.265296 0.019 Uiso 1 1 calc R U . . .
C25 C -0.1853(13) 0.2728(9) 0.1515(11) 0.0158(10) Uani 1 1 d . . . . .
H25 H -0.259825 0.290755 0.101867 0.019 Uiso 1 1 calc R U . . .
C26 C -0.0866(13) 0.2794(9) 0.1240(11) 0.0158(10) Uani 1 1 d . . . . .
H26 H -0.093267 0.303263 0.056874 0.019 Uiso 1 1 calc R 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'
Cl Cl 0.1484 0.1585 '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 Cu1 O3 167.0(4) . . ?
O1 Cu1 N1 92.9(4) . . ?
O1 Cu1 N2 87.4(4) . . ?
O3 Cu1 N1 90.3(4) . . ?
O3 Cu1 N2 91.5(4) . . ?
N1 Cu1 N2 170.6(4) . . ?
C1 O1 Cu1 127.7(9) . . ?
C2 O2 H2 109.5 . . ?
C14 O3 Cu1 127.6(9) . . ?
C15 O4 H4 109.5 . . ?
C7 N1 Cu1 124.2(10) . . ?
C7 N1 C8 115.2(12) . . ?
C8 N1 Cu1 120.1(9) . . ?
C20 N2 Cu1 124.1(10) . . ?
C20 N2 C21 117.8(12) . . ?
C21 N2 Cu1 117.6(9) . . ?
O1 C1 C2 116.8(13) . . ?
O1 C1 C6 126.1(13) . . ?
C6 C1 C2 117.0(13) . . ?
O2 C2 C1 116.9(12) . . ?
C3 C2 O2 120.8(13) . . ?
C3 C2 C1 122.3(13) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(13) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 C3 119.7(13) . . ?
C5 C4 H4A 120.1 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.3(13) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 120.3(13) . . ?
C1 C6 C7 121.6(12) . . ?
C5 C6 C7 118.1(13) . . ?
N1 C7 C6 126.5(13) . . ?
N1 C7 H7 116.7 . . ?
C6 C7 H7 116.7 . . ?
C9 C8 N1 122.4(13) . . ?
C9 C8 C13 118.6(14) . . ?
C13 C8 N1 118.8(13) . . ?
C8 C9 Cl1 119.8(11) . . ?
C8 C9 C10 122.3(14) . . ?
C10 C9 Cl1 117.8(11) . . ?
C9 C10 H10 120.7 . . ?
C9 C10 C11 118.7(14) . . ?
C11 C10 H10 120.7 . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.8(14) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 118.7 . . ?
C11 C12 C13 122.6(14) . . ?
C13 C12 H12 118.7 . . ?
C8 C13 H13 120.6 . . ?
C12 C13 C8 118.8(14) . . ?
C12 C13 H13 120.6 . . ?
O3 C14 C15 116.2(12) . . ?
O3 C14 C19 126.9(13) . . ?
C19 C14 C15 116.9(12) . . ?
O4 C15 C14 117.4(12) . . ?
C16 C15 O4 120.2(13) . . ?
C16 C15 C14 122.4(13) . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(13) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.5(13) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.1 . . ?
C17 C18 C19 121.8(13) . . ?
C19 C18 H18 119.1 . . ?
C14 C19 C20 120.2(12) . . ?
C18 C19 C14 119.1(13) . . ?
C18 C19 C20 120.0(13) . . ?
N2 C20 C19 127.0(13) . . ?
N2 C20 H20 116.5 . . ?
C19 C20 H20 116.5 . . ?
C22 C21 N2 120.4(13) . . ?
C22 C21 C26 117.4(14) . . ?
C26 C21 N2 122.1(12) . . ?
C21 C22 Cl2 118.8(11) . . ?
C21 C22 C23 123.1(13) . . ?
C23 C22 Cl2 118.1(11) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 C22 118.2(13) . . ?
C24 C23 H23 120.9 . . ?
C23 C24 H24 120.8 . . ?
C25 C24 C23 118.4(14) . . ?
C25 C24 H24 120.8 . . ?
C24 C25 H25 118.8 . . ?
C26 C25 C24 122.3(14) . . ?
C26 C25 H25 118.8 . . ?
C21 C26 H26 119.7 . . ?
C25 C26 C21 120.5(14) . . ?
C25 C26 H26 119.7 . . ?
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 O1 1.893(9) . ?
Cu1 O3 1.905(9) . ?
Cu1 N1 1.990(11) . ?
Cu1 N2 1.991(11) . ?
Cl1 C9 1.740(14) . ?
Cl2 C22 1.744(14) . ?
O1 C1 1.307(15) . ?
O2 H2 0.8400 . ?
O2 C2 1.369(16) . ?
O3 C14 1.281(15) . ?
O4 H4 0.8400 . ?
O4 C15 1.366(16) . ?
N1 C7 1.287(16) . ?
N1 C8 1.437(17) . ?
N2 C20 1.285(16) . ?
N2 C21 1.435(17) . ?
C1 C2 1.402(19) . ?
C1 C6 1.401(18) . ?
C2 C3 1.351(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(17) . ?
C4 H4A 0.9500 . ?
C4 C5 1.366(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.406(17) . ?
C6 C7 1.452(19) . ?
C7 H7 0.9500 . ?
C8 C9 1.369(19) . ?
C8 C13 1.400(19) . ?
C9 C10 1.385(19) . ?
C10 H10 0.9500 . ?
C10 C11 1.399(18) . ?
C11 H11 0.9500 . ?
C11 C12 1.362(18) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.425(18) . ?
C14 C19 1.418(18) . ?
C15 C16 1.358(18) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(18) . ?
C17 H17 0.9500 . ?
C17 C18 1.367(19) . ?
C18 H18 0.9500 . ?
C18 C19 1.410(18) . ?
C19 C20 1.428(18) . ?
C20 H20 0.9500 . ?
C21 C22 1.365(18) . ?
C21 C26 1.382(19) . ?
C22 C23 1.396(19) . ?
C23 H23 0.9500 . ?
C23 C24 1.395(18) . ?
C24 H24 0.9500 . ?
C24 C25 1.371(18) . ?
C25 H25 0.9500 . ?
C25 C26 1.367(19) . ?
C26 H26 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C13 H13 O2 0.95 2.60 3.442(18) 147.9 3 yes
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
Cu1 O1 C1 C2 -173.0(9) . . . . ?
Cu1 O1 C1 C6 6.0(19) . . . . ?
Cu1 O3 C14 C15 -177.6(9) . . . . ?
Cu1 O3 C14 C19 3(2) . . . . ?
Cu1 N1 C7 C6 -9.2(19) . . . . ?
Cu1 N1 C8 C9 61.9(16) . . . . ?
Cu1 N1 C8 C13 -114.0(13) . . . . ?
Cu1 N2 C20 C19 -13(2) . . . . ?
Cu1 N2 C21 C22 62.2(16) . . . . ?
Cu1 N2 C21 C26 -114.0(13) . . . . ?
Cl1 C9 C10 C11 179.4(10) . . . . ?
Cl2 C22 C23 C24 -178.2(10) . . . . ?
O1 C1 C2 O2 -0.5(18) . . . . ?
O1 C1 C2 C3 -177.8(12) . . . . ?
O1 C1 C6 C5 178.1(13) . . . . ?
O1 C1 C6 C7 0(2) . . . . ?
O2 C2 C3 C4 -179.0(12) . . . . ?
O3 Cu1 O1 C1 94.7(19) . . . . ?
O3 C14 C15 O4 0.6(18) . . . . ?
O3 C14 C15 C16 -177.7(12) . . . . ?
O3 C14 C19 C18 178.8(13) . . . . ?
O3 C14 C19 C20 8(2) . . . . ?
O4 C15 C16 C17 179.2(12) . . . . ?
N1 Cu1 O1 C1 -9.2(11) . . . . ?
N1 C8 C9 Cl1 5(2) . . . . ?
N1 C8 C9 C10 -177.2(13) . . . . ?
N1 C8 C13 C12 178.8(13) . . . . ?
N2 Cu1 O1 C1 -179.8(11) . . . . ?
N2 C21 C22 Cl2 3.8(19) . . . . ?
N2 C21 C22 C23 -175.6(13) . . . . ?
N2 C21 C26 C25 174.1(13) . . . . ?
C1 C2 C3 C4 -2(2) . . . . ?
C1 C6 C7 N1 3(2) . . . . ?
C2 C1 C6 C5 -2.9(19) . . . . ?
C2 C1 C6 C7 178.5(12) . . . . ?
C2 C3 C4 C5 0.3(19) . . . . ?
C3 C4 C5 C6 -0.1(19) . . . . ?
C4 C5 C6 C1 1(2) . . . . ?
C4 C5 C6 C7 -179.9(12) . . . . ?
C5 C6 C7 N1 -176.0(13) . . . . ?
C6 C1 C2 O2 -179.6(11) . . . . ?
C6 C1 C2 C3 3.2(19) . . . . ?
C7 N1 C8 C9 -125.7(15) . . . . ?
C7 N1 C8 C13 58.5(17) . . . . ?
C8 N1 C7 C6 178.7(13) . . . . ?
C8 C9 C10 C11 2(2) . . . . ?
C9 C8 C13 C12 3(2) . . . . ?
C9 C10 C11 C12 -4(2) . . . . ?
C10 C11 C12 C13 5(2) . . . . ?
C11 C12 C13 C8 -5(2) . . . . ?
C13 C8 C9 Cl1 -178.9(11) . . . . ?
C13 C8 C9 C10 -1(2) . . . . ?
C14 C15 C16 C17 -3(2) . . . . ?
C14 C19 C20 N2 -2(2) . . . . ?
C15 C14 C19 C18 -0.9(18) . . . . ?
C15 C14 C19 C20 -171.7(12) . . . . ?
C15 C16 C17 C18 1.9(19) . . . . ?
C16 C17 C18 C19 -1(2) . . . . ?
C17 C18 C19 C14 0(2) . . . . ?
C17 C18 C19 C20 171.1(12) . . . . ?
C18 C19 C20 N2 -172.5(13) . . . . ?
C19 C14 C15 O4 -179.7(12) . . . . ?
C19 C14 C15 C16 2(2) . . . . ?
C20 N2 C21 C22 -125.1(15) . . . . ?
C20 N2 C21 C26 58.7(18) . . . . ?
C21 N2 C20 C19 174.5(13) . . . . ?
C21 C22 C23 C24 1(2) . . . . ?
C22 C21 C26 C25 -2(2) . . . . ?
C22 C23 C24 C25 -2(2) . . . . ?
C23 C24 C25 C26 0(2) . . . . ?
C24 C25 C26 C21 2(2) . . . . ?
C26 C21 C22 Cl2 -179.8(11) . . . . ?
C26 C21 C22 C23 1(2) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.421(10)
2 0.579(10)
