#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:28:16 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 301029 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/38/7063811.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_7063811
loop_
_publ_author_name
'Golubeva, Yu. A.'
'Smirnova, K. S.'
'Klyushova, L. S.'
'Berezin, A. S.'
'Lider, E. V.'
_publ_section_title
;
 Copper(ii) complexes based on 5-methyl-1H-tetrazole and
 2,2′-bipyridine, 1,10-phenathroline derivatives: synthesis,
 crystal structures and extended cytotoxicity study
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9465
_journal_page_last               9474
_journal_paper_doi               10.1039/D5NJ00875A
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C18 H18 Cu N10, C2 H6 O'
_chemical_formula_sum            'C20 H24 Cu N10 O'
_chemical_formula_weight         484.03
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-08-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-02-18 deposited with the CCDC.	2025-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                100.136(7)
_cell_angle_beta                 109.237(6)
_cell_angle_gamma                118.587(6)
_cell_formula_units_Z            2
_cell_length_a                   10.987(3)
_cell_length_b                   11.354(3)
_cell_length_c                   11.406(3)
_cell_measurement_reflns_used    2515
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      24.74
_cell_measurement_theta_min      2.30
_cell_volume                     1079.9(5)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0940
_diffrn_reflns_av_unetI/netI     0.1226
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14190
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.441
_diffrn_reflns_theta_min         2.137
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.047
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1049 before and 0.0714 after correction.
The Ratio of minimum to maximum transmission is 0.6951.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       needle
_exptl_crystal_F_000             502
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.039
_exptl_crystal_size_min          0.017
_refine_diff_density_max         1.634
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1323
_refine_ls_R_factor_gt           0.0725
_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)+(0.0855P)²+1.1358P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1701
_refine_ls_wR_factor_ref         0.1967
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2618
_reflns_number_total             4345
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj00875a2.cif
_cod_data_source_block           mt37
_cod_depositor_comments
'Adding full bibliography for 7063807--7063811.cif.'
_cod_database_code               7063811
_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.
;
_shelx_estimated_absorpt_t_max   0.982
_shelx_estimated_absorpt_t_min   0.838
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C7(H7), C12(H12), C6(H6), C11(H11)
2.b Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C10(H10a,H10b,H10c), C18(H18a,H18b,H18c), C19(H19a,H19b,
 H19c), C16(H16a,H16b,H16c)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1a)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.65441(8) 0.47192(7) 0.11931(8) 0.0357(3) Uani 1 1 d . . . . .
N8 N 0.4470(5) 0.5774(5) 0.0970(5) 0.0335(11) Uani 1 1 d . . . . .
N1 N 0.5226(5) 0.2746(5) 0.1232(5) 0.0330(11) Uani 1 1 d . . . . .
N2 N 0.7972(5) 0.4035(5) 0.1288(5) 0.0343(11) Uani 1 1 d . . . . .
N7 N 0.5374(5) 0.5423(5) 0.1741(5) 0.0340(11) Uani 1 1 d . . . . .
N4 N 0.8316(6) 0.6796(5) 0.1819(6) 0.0424(13) Uani 1 1 d . . . . .
N10 N 0.4636(6) 0.6359(5) 0.2964(5) 0.0421(13) Uani 1 1 d . . . . .
N9 N 0.4028(6) 0.6313(5) 0.1715(5) 0.0405(12) Uani 1 1 d . . . . .
N5 N 0.8625(6) 0.7525(6) 0.1075(6) 0.0504(14) Uani 1 1 d . . . . .
C13 C 0.7454(6) 0.2759(6) 0.1458(6) 0.0303(12) Uani 1 1 d . . . . .
C5 C 0.5355(6) 0.0779(6) 0.1684(6) 0.0314(13) Uani 1 1 d . . . . .
N6 N 0.9851(6) 0.8901(6) 0.1914(7) 0.0553(16) Uani 1 1 d . . . . .
N3 N 0.9306(7) 0.7648(6) 0.3153(6) 0.0528(15) Uani 1 1 d . . . . .
C14 C 0.5960(6) 0.2065(6) 0.1467(6) 0.0303(12) Uani 1 1 d . . . . .
C1 C 0.3826(7) 0.2123(6) 0.1196(6) 0.0338(13) Uani 1 1 d . . . . .
H1 H 0.3274 0.2560 0.1001 0.041 Uiso 1 1 calc R U . . .
C8 C 0.8308(7) 0.2139(6) 0.1653(6) 0.0334(13) Uani 1 1 d . . . . .
C9 C 0.9761(7) 0.2875(6) 0.1621(6) 0.0361(14) Uani 1 1 d . . . . .
C17 C 0.5462(7) 0.5794(6) 0.2958(6) 0.0356(14) Uani 1 1 d . . . . .
O1 O 0.4243(7) 0.7533(8) 0.5163(5) 0.0845(18) Uani 1 1 d . . . . .
H1A H 0.4258 0.7054 0.4522 0.127 Uiso 1 1 calc R U . . .
C2 C 0.3135(7) 0.0851(6) 0.1435(6) 0.0369(14) Uani 1 1 d . . . . .
H2 H 0.2139 0.0450 0.1408 0.044 Uiso 1 1 calc R U . . .
C7 C 0.7643(7) 0.0805(6) 0.1860(6) 0.0370(14) Uani 1 1 d . . . . .
H7 H 0.8187 0.0354 0.1976 0.044 Uiso 1 1 calc R U . . .
C12 C 0.9346(7) 0.4721(6) 0.1298(6) 0.0366(14) Uani 1 1 d . . . . .
H12 H 0.9745 0.5639 0.1225 0.044 Uiso 1 1 calc R U . . .
C3 C 0.3895(7) 0.0180(6) 0.1709(6) 0.0350(13) Uani 1 1 d . . . . .
C6 C 0.6255(7) 0.0175(6) 0.1894(6) 0.0370(14) Uani 1 1 d . . . . .
H6 H 0.5869 -0.0690 0.2061 0.044 Uiso 1 1 calc R U . . .
C11 C 1.0232(7) 0.4146(6) 0.1410(6) 0.0384(14) Uani 1 1 d . . . . .
H11 H 1.1171 0.4637 0.1340 0.046 Uiso 1 1 calc R U . . .
C4 C 0.3224(8) -0.1124(7) 0.2069(7) 0.0453(16) Uani 1 1 d . . . . .
H4A H 0.3185 -0.1913 0.1503 0.068 Uiso 1 1 calc R U . . .
H4B H 0.2156 -0.1465 0.1910 0.068 Uiso 1 1 calc R U . . .
H4C H 0.3896 -0.0841 0.3027 0.068 Uiso 1 1 calc R U . . .
C10 C 1.0766(7) 0.2295(7) 0.1804(7) 0.0457(16) Uani 1 1 d . . . . .
H10A H 1.0887 0.2043 0.2595 0.068 Uiso 1 1 calc R U . . .
H10B H 1.1807 0.3047 0.1945 0.068 Uiso 1 1 calc R U . . .
H10C H 1.0255 0.1420 0.0993 0.068 Uiso 1 1 calc R U . . .
C18 C 0.6375(8) 0.5643(7) 0.4131(6) 0.0467(16) Uani 1 1 d . . . . .
H18A H 0.5884 0.4602 0.3948 0.070 Uiso 1 1 calc R U . . .
H18B H 0.6386 0.6125 0.4941 0.070 Uiso 1 1 calc R U . . .
H18C H 0.7460 0.6104 0.4282 0.070 Uiso 1 1 calc R U . . .
C15 C 1.0245(8) 0.8957(7) 0.3166(8) 0.0502(17) Uani 1 1 d . . . . .
C20 C 0.2854(10) 0.7458(10) 0.4666(9) 0.060(2) Uani 1 1 d . . . . .
C19 C 0.1565(10) 0.6284(9) 0.4853(8) 0.074(2) Uani 1 1 d . . . A 1
H19A H 0.1222 0.5314 0.4291 0.110 Uiso 1 1 calc R U . A 1
H19B H 0.0666 0.6355 0.4580 0.110 Uiso 1 1 calc R U . A 1
H19C H 0.1978 0.6429 0.5808 0.110 Uiso 1 1 calc R U . A 1
C16 C 1.1582(10) 1.0278(9) 0.4434(9) 0.078(2) Uani 1 1 d . . . . .
H16A H 1.2504 1.0792 0.4298 0.117 Uiso 1 1 calc R U . . .
H16B H 1.1844 0.9977 0.5180 0.117 Uiso 1 1 calc R U . . .
H16C H 1.1275 1.0933 0.4655 0.117 Uiso 1 1 calc R U . . .
H20A H 0.248(6) 0.730(6) 0.364(6) 0.032(15) Uiso 1 1 d . . . . .
H20B H 0.322(12) 0.861(13) 0.501(10) 0.14(4) Uiso 1 1 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
N1 Cu1 N8 102.48(18) . 2_665 ?
N1 Cu1 N2 80.28(17) . . ?
N2 Cu1 N8 97.57(17) . 2_665 ?
N7 Cu1 N8 101.68(17) . 2_665 ?
N7 Cu1 N1 92.39(18) . . ?
N7 Cu1 N2 160.49(19) . . ?
N4 Cu1 N8 97.1(2) . 2_665 ?
N4 Cu1 N1 159.7(2) . . ?
N4 Cu1 N2 91.86(19) . . ?
N4 Cu1 N7 88.93(19) . . ?
N7 N8 Cu1 131.3(3) . 2_665 ?
N9 N8 Cu1 120.3(4) . 2_665 ?
N9 N8 N7 107.5(5) . . ?
C14 N1 Cu1 114.4(4) . . ?
C1 N1 Cu1 128.1(4) . . ?
C1 N1 C14 117.1(5) . . ?
C13 N2 Cu1 113.5(3) . . ?
C12 N2 Cu1 128.2(4) . . ?
C12 N2 C13 118.1(5) . . ?
N8 N7 Cu1 125.5(4) . . ?
C17 N7 Cu1 127.5(4) . . ?
C17 N7 N8 106.6(4) . . ?
N5 N4 Cu1 127.2(5) . . ?
N5 N4 N3 111.8(5) . . ?
N3 N4 Cu1 120.8(4) . . ?
N9 N10 C17 105.6(5) . . ?
N8 N9 N10 110.6(4) . . ?
N4 N5 N6 107.2(6) . . ?
N2 C13 C14 116.1(5) . . ?
N2 C13 C8 123.4(5) . . ?
C8 C13 C14 120.5(5) . . ?
C14 C5 C3 117.1(5) . . ?
C14 C5 C6 118.1(5) . . ?
C3 C5 C6 124.8(5) . . ?
C15 N6 N5 106.8(5) . . ?
C15 N3 N4 103.1(5) . . ?
N1 C14 C13 115.1(5) . . ?
N1 C14 C5 124.5(5) . . ?
C5 C14 C13 120.4(5) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.8(5) . . ?
C2 C1 H1 118.6 . . ?
C13 C8 C9 117.5(5) . . ?
C13 C8 C7 117.6(5) . . ?
C9 C8 C7 124.9(5) . . ?
C8 C9 C10 121.9(5) . . ?
C11 C9 C8 117.6(5) . . ?
C11 C9 C10 120.5(5) . . ?
N7 C17 N10 109.7(5) . . ?
N7 C17 C18 124.9(5) . . ?
N10 C17 C18 125.4(6) . . ?
C20 O1 H1A 109.5 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(5) . . ?
C3 C2 H2 119.9 . . ?
C8 C7 H7 119.3 . . ?
C6 C7 C8 121.5(5) . . ?
C6 C7 H7 119.3 . . ?
N2 C12 H12 118.8 . . ?
N2 C12 C11 122.4(5) . . ?
C11 C12 H12 118.8 . . ?
C5 C3 C4 121.0(5) . . ?
C2 C3 C5 118.2(5) . . ?
C2 C3 C4 120.8(5) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.9(5) . . ?
C7 C6 H6 119.1 . . ?
C9 C11 C12 120.8(5) . . ?
C9 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N6 C15 N3 111.0(6) . . ?
N6 C15 C16 125.5(6) . . ?
N3 C15 C16 123.5(7) . . ?
O1 C20 C19 113.2(7) . . ?
O1 C20 H20A 108(3) . . ?
O1 C20 H20B 106(6) . . ?
C19 C20 H20A 112(3) . . ?
C19 C20 H20B 122(6) . . ?
H20A C20 H20B 94(6) . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
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 N8 2.179(5) 2_665 ?
Cu1 N1 2.023(4) . ?
Cu1 N2 2.040(5) . ?
Cu1 N7 2.005(5) . ?
Cu1 N4 1.989(5) . ?
N8 Cu1 2.179(5) 2_665 ?
N8 N7 1.359(6) . ?
N8 N9 1.306(6) . ?
N1 C14 1.358(6) . ?
N1 C1 1.332(7) . ?
N2 C13 1.356(7) . ?
N2 C12 1.322(7) . ?
N7 C17 1.334(7) . ?
N4 N5 1.300(7) . ?
N4 N3 1.348(7) . ?
N10 N9 1.338(7) . ?
N10 C17 1.339(7) . ?
N5 N6 1.335(8) . ?
C13 C14 1.446(7) . ?
C13 C8 1.406(7) . ?
C5 C14 1.393(7) . ?
C5 C3 1.424(8) . ?
C5 C6 1.434(7) . ?
N6 C15 1.328(9) . ?
N3 C15 1.337(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.400(8) . ?
C8 C9 1.421(8) . ?
C8 C7 1.437(8) . ?
C9 C11 1.378(8) . ?
C9 C10 1.512(7) . ?
C17 C18 1.479(8) . ?
O1 H1A 0.8400 . ?
O1 C20 1.396(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(8) . ?
C7 H7 0.9500 . ?
C7 C6 1.358(8) . ?
C12 H12 0.9500 . ?
C12 C11 1.394(8) . ?
C3 C4 1.507(8) . ?
C6 H6 0.9500 . ?
C11 H11 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C15 C16 1.492(10) . ?
C20 C19 1.523(11) . ?
C20 H20A 1.06(6) . ?
C20 H20B 1.11(12) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
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 N8 N7 Cu1 16.4(6) 2_665 . . . ?
Cu1 N8 N7 C17 -170.3(4) 2_665 . . . ?
Cu1 N8 N9 N10 172.1(3) 2_665 . . . ?
Cu1 N1 C14 C13 -8.3(6) . . . . ?
Cu1 N1 C14 C5 172.7(4) . . . . ?
Cu1 N1 C1 C2 -170.0(4) . . . . ?
Cu1 N2 C13 C14 3.3(6) . . . . ?
Cu1 N2 C13 C8 -175.0(4) . . . . ?
Cu1 N2 C12 C11 177.9(4) . . . . ?
Cu1 N7 C17 N10 173.3(4) . . . . ?
Cu1 N7 C17 C18 -4.9(8) . . . . ?
Cu1 N4 N5 N6 175.9(4) . . . . ?
Cu1 N4 N3 C15 -176.0(4) . . . . ?
N8 N7 C17 N10 0.2(6) . . . . ?
N8 N7 C17 C18 -178.0(5) . . . . ?
N1 C1 C2 C3 -0.6(9) . . . . ?
N2 C13 C14 N1 3.3(7) . . . . ?
N2 C13 C14 C5 -177.7(5) . . . . ?
N2 C13 C8 C9 -2.3(9) . . . . ?
N2 C13 C8 C7 178.2(5) . . . . ?
N2 C12 C11 C9 -5.0(10) . . . . ?
N7 N8 N9 N10 1.3(6) . . . . ?
N4 N5 N6 C15 -0.3(7) . . . . ?
N4 N3 C15 N6 -0.2(7) . . . . ?
N4 N3 C15 C16 -178.5(6) . . . . ?
N9 N8 N7 Cu1 -174.2(4) . . . . ?
N9 N8 N7 C17 -0.9(6) . . . . ?
N9 N10 C17 N7 0.5(6) . . . . ?
N9 N10 C17 C18 178.8(5) . . . . ?
N5 N4 N3 C15 0.1(7) . . . . ?
N5 N6 C15 N3 0.3(7) . . . . ?
N5 N6 C15 C16 178.5(7) . . . . ?
C13 N2 C12 C11 3.1(9) . . . . ?
C13 C8 C9 C11 0.4(8) . . . . ?
C13 C8 C9 C10 -179.3(5) . . . . ?
C13 C8 C7 C6 -1.3(9) . . . . ?
N3 N4 N5 N6 0.1(7) . . . . ?
C14 N1 C1 C2 2.3(8) . . . . ?
C14 C13 C8 C9 179.5(5) . . . . ?
C14 C13 C8 C7 0.0(8) . . . . ?
C14 C5 C3 C2 4.0(8) . . . . ?
C14 C5 C3 C4 -174.1(5) . . . . ?
C14 C5 C6 C7 -1.3(9) . . . . ?
C1 N1 C14 C13 178.3(5) . . . . ?
C1 N1 C14 C5 -0.7(8) . . . . ?
C1 C2 C3 C5 -2.6(9) . . . . ?
C1 C2 C3 C4 175.5(6) . . . . ?
C8 C13 C14 N1 -178.3(5) . . . . ?
C8 C13 C14 C5 0.7(8) . . . . ?
C8 C9 C11 C12 3.0(9) . . . . ?
C8 C7 C6 C5 1.9(9) . . . . ?
C9 C8 C7 C6 179.2(6) . . . . ?
C17 N10 N9 N8 -1.1(6) . . . . ?
C7 C8 C9 C11 179.9(6) . . . . ?
C7 C8 C9 C10 0.2(9) . . . . ?
C12 N2 C13 C14 178.8(5) . . . . ?
C12 N2 C13 C8 0.5(9) . . . . ?
C3 C5 C14 N1 -2.5(9) . . . . ?
C3 C5 C14 C13 178.6(5) . . . . ?
C3 C5 C6 C7 -179.8(6) . . . . ?
C6 C5 C14 N1 178.9(5) . . . . ?
C6 C5 C14 C13 -0.1(8) . . . . ?
C6 C5 C3 C2 -177.5(5) . . . . ?
C6 C5 C3 C4 4.5(9) . . . . ?
C10 C9 C11 C12 -177.2(6) . . . . ?
