#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:28:16 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 301029 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/38/7063808.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_7063808
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         'C36 H36 Cu2 N20, 2(H2 O)'
_chemical_formula_sum            'C36 H40 Cu2 N20 O2'
_chemical_formula_weight         911.96
_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             2024-08-22
_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                113.708(3)
_cell_angle_beta                 97.123(3)
_cell_angle_gamma                118.018(3)
_cell_formula_units_Z            1
_cell_length_a                   11.0916(13)
_cell_length_b                   11.1446(12)
_cell_length_c                   11.1875(10)
_cell_measurement_reflns_used    3229
_cell_measurement_temperature    301.0
_cell_measurement_theta_max      24.60
_cell_measurement_theta_min      2.43
_cell_volume                     1030.7(2)
_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      301.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_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  0.0592
_diffrn_reflns_av_unetI/netI     0.0790
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14397
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.880
_diffrn_reflns_theta_min         2.248
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.092
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0734 before and 0.0559 after correction.
The Ratio of minimum to maximum transmission is 0.7068.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_description       plate
_exptl_crystal_F_000             470
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         4895
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0765P)²+0.7629P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1499
_refine_ls_wR_factor_ref         0.1639
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3450
_reflns_number_total             4895
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj00875a2.cif
_cod_data_source_block           mt-49
_cod_depositor_comments
'Adding full bibliography for 7063807--7063811.cif.'
_cod_original_cell_volume        1030.66(19)
_cod_database_code               7063808
_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   0.978
_shelx_estimated_absorpt_t_min   0.880
_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,H) groups
2.a Free rotating group:
 O1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C6(H6), C5(H5), C10(H10), C11(H11)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C14(H14A,H14B,H14C), C2(H2A,H2B,H2C), C4(H4A,H4B,H4C)
;
_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 0.21426(5) 0.15782(5) 0.13810(5) 0.03274(17) Uani 1 1 d . . . . .
N10 N 0.2836(3) 0.3659(4) 0.1460(3) 0.0331(7) Uani 1 1 d . . . . .
N9 N 0.4241(4) 0.2342(4) 0.1519(3) 0.0335(7) Uani 1 1 d . . . . .
N1 N 0.0386(4) 0.1392(4) 0.1811(3) 0.0349(7) Uani 1 1 d . . . . .
N2 N -0.1030(4) 0.0169(4) 0.0933(3) 0.0349(7) Uani 1 1 d . . . . .
N8 N 0.1988(4) 0.0080(4) 0.1990(4) 0.0438(9) Uani 1 1 d . . . . .
N4 N -0.1044(5) 0.1560(5) 0.2932(4) 0.0534(10) Uani 1 1 d . . . . .
N3 N -0.1880(4) 0.0269(5) 0.1604(4) 0.0454(9) Uani 1 1 d . . . . .
C18 C 0.5044(4) 0.3789(4) 0.1653(4) 0.0310(8) Uani 1 1 d . . . . .
C15 C 0.2734(5) 0.5794(5) 0.1596(4) 0.0400(10) Uani 1 1 d . . . . .
H15 H 0.2164 0.6191 0.1567 0.048 Uiso 1 1 calc R U . . .
C12 C 0.5008(4) 0.6028(5) 0.1796(4) 0.0339(9) Uani 1 1 d . . . . .
C9 C 0.6520(4) 0.4542(5) 0.1788(4) 0.0340(9) Uani 1 1 d . . . . .
C17 C 0.4277(4) 0.4509(4) 0.1635(4) 0.0292(8) Uani 1 1 d . . . . .
C13 C 0.4182(5) 0.6695(5) 0.1806(4) 0.0371(9) Uani 1 1 d . . . . .
O1 O 0.2352(7) 0.7579(6) 0.4918(5) 0.0948(15) Uani 1 1 d G . . . .
H1A H 0.2545 0.8163 0.4565 0.142 Uiso 1 1 d G U . . .
H1B H 0.2100 0.7974 0.5578 0.142 Uiso 1 1 d G U . . .
C7 C 0.7208(4) 0.3736(5) 0.1771(4) 0.0395(10) Uani 1 1 d . . . . .
C1 C 0.0332(5) 0.2210(6) 0.3025(5) 0.0461(11) Uani 1 1 d . . . . .
N5 N 0.2021(8) -0.1107(8) 0.3119(7) 0.0871(18) Uani 1 1 d . . . . .
C16 C 0.2089(5) 0.4295(5) 0.1424(4) 0.0383(9) Uani 1 1 d . . . . .
H16 H 0.1092 0.3713 0.1276 0.046 Uiso 1 1 calc R U . . .
N6 N 0.1030(6) -0.2188(6) 0.1794(8) 0.0886(19) Uani 1 1 d . . . . .
C6 C 0.6354(5) 0.2258(5) 0.1625(5) 0.0436(10) Uani 1 1 d . . . . .
H6 H 0.6765 0.1695 0.1613 0.052 Uiso 1 1 calc R U . . .
C5 C 0.4903(5) 0.1609(5) 0.1499(5) 0.0426(10) Uani 1 1 d . . . . .
H5 H 0.4362 0.0609 0.1395 0.051 Uiso 1 1 calc R U . . .
C10 C 0.7246(5) 0.6078(5) 0.1942(4) 0.0402(10) Uani 1 1 d . . . . .
H10 H 0.8230 0.6602 0.2038 0.048 Uiso 1 1 calc R U . . .
N7 N 0.1015(5) -0.1475(5) 0.1133(5) 0.0746(15) Uani 1 1 d . . . . .
C11 C 0.6526(5) 0.6794(5) 0.1951(4) 0.0404(10) Uani 1 1 d . . . . .
H11 H 0.7032 0.7798 0.2060 0.048 Uiso 1 1 calc R U . . .
C8 C 0.8776(5) 0.4413(7) 0.1907(6) 0.0589(13) Uani 1 1 d . . . . .
H8A H 0.8905 0.4605 0.1154 0.088 Uiso 1 1 calc R U . . .
H8B H 0.9009 0.3669 0.1854 0.088 Uiso 1 1 calc R U . . .
H8C H 0.9423 0.5400 0.2802 0.088 Uiso 1 1 calc R U . . .
C14 C 0.4896(6) 0.8345(5) 0.2049(6) 0.0535(12) Uani 1 1 d . . . . .
H14A H 0.4156 0.8551 0.1920 0.080 Uiso 1 1 calc R U . . .
H14B H 0.5355 0.8421 0.1385 0.080 Uiso 1 1 calc R U . . .
H14C H 0.5632 0.9117 0.2995 0.080 Uiso 1 1 calc R U . . .
C3 C 0.2666(7) 0.0302(7) 0.3217(6) 0.0674(16) Uani 1 1 d . . . . .
C2 C 0.1629(7) 0.3697(8) 0.4306(6) 0.085(2) Uani 1 1 d . . . . .
H2A H 0.1674 0.3549 0.5094 0.128 Uiso 1 1 calc R U . . .
H2B H 0.1530 0.4563 0.4513 0.128 Uiso 1 1 calc R U . . .
H2C H 0.2520 0.3940 0.4136 0.128 Uiso 1 1 calc R U . . .
C4 C 0.4014(12) 0.1907(10) 0.4465(7) 0.129(4) Uani 1 1 d . . . . .
H4A H 0.4873 0.1883 0.4548 0.193 Uiso 1 1 calc R U . . .
H4B H 0.3840 0.2098 0.5322 0.193 Uiso 1 1 calc R U . . .
H4C H 0.4173 0.2746 0.4308 0.193 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'
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
N10 Cu1 N2 101.56(12) . 2 ?
N9 Cu1 N10 79.94(13) . . ?
N9 Cu1 N2 96.79(13) . 2 ?
N1 Cu1 N10 92.88(13) . . ?
N1 Cu1 N9 163.26(13) . . ?
N1 Cu1 N2 99.47(12) . 2 ?
N8 Cu1 N10 159.95(14) . . ?
N8 Cu1 N9 92.06(14) . . ?
N8 Cu1 N1 89.72(14) . . ?
N8 Cu1 N2 97.60(14) . 2 ?
C17 N10 Cu1 113.7(3) . . ?
C16 N10 Cu1 128.5(3) . . ?
C16 N10 C17 117.7(3) . . ?
C18 N9 Cu1 114.5(3) . . ?
C5 N9 Cu1 128.1(3) . . ?
C5 N9 C18 117.4(3) . . ?
N2 N1 Cu1 123.9(3) . . ?
C1 N1 Cu1 129.3(3) . . ?
C1 N1 N2 105.8(3) . . ?
N1 N2 Cu1 133.7(2) . 2 ?
N3 N2 Cu1 116.5(3) . 2 ?
N3 N2 N1 108.6(3) . . ?
N7 N8 Cu1 120.8(3) . . ?
N7 N8 C3 106.2(4) . . ?
C3 N8 Cu1 133.0(4) . . ?
C1 N4 N3 105.7(4) . . ?
N2 N3 N4 109.3(3) . . ?
N9 C18 C9 123.5(4) . . ?
N9 C18 C17 115.3(3) . . ?
C9 C18 C17 121.2(3) . . ?
C13 C15 H15 119.3 . . ?
C13 C15 C16 121.3(4) . . ?
C16 C15 H15 119.3 . . ?
C17 C12 C13 117.3(4) . . ?
C17 C12 C11 117.9(4) . . ?
C13 C12 C11 124.8(4) . . ?
C18 C9 C7 118.0(4) . . ?
C18 C9 C10 117.9(4) . . ?
C7 C9 C10 124.1(4) . . ?
N10 C17 C18 116.5(3) . . ?
N10 C17 C12 123.2(4) . . ?
C12 C17 C18 120.4(3) . . ?
C15 C13 C12 117.8(4) . . ?
C15 C13 C14 121.2(4) . . ?
C12 C13 C14 121.0(4) . . ?
H1A O1 H1B 104.5 . . ?
C9 C7 C8 123.2(4) . . ?
C6 C7 C9 117.0(4) . . ?
C6 C7 C8 119.9(4) . . ?
N1 C1 C2 125.3(4) . . ?
N4 C1 N1 110.6(4) . . ?
N4 C1 C2 124.0(4) . . ?
N6 N5 C3 106.0(5) . . ?
N10 C16 C15 122.6(4) . . ?
N10 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
N7 N6 N5 109.4(5) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 C7 120.9(4) . . ?
C5 C6 H6 119.5 . . ?
N9 C5 C6 123.2(4) . . ?
N9 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.5(4) . . ?
C11 C10 H10 119.3 . . ?
N6 N7 N8 109.6(5) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 C12 121.3(4) . . ?
C10 C11 H11 119.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N8 C3 C4 124.5(5) . . ?
N5 C3 N8 108.6(6) . . ?
N5 C3 C4 126.8(6) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
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 . . ?
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 N10 2.030(3) . ?
Cu1 N9 2.027(3) . ?
Cu1 N1 2.001(3) . ?
Cu1 N2 2.217(3) 2 ?
Cu1 N8 1.988(4) . ?
N10 C17 1.357(5) . ?
N10 C16 1.326(5) . ?
N9 C18 1.357(5) . ?
N9 C5 1.327(5) . ?
N1 N2 1.348(4) . ?
N1 C1 1.325(5) . ?
N2 Cu1 2.217(3) 2 ?
N2 N3 1.293(5) . ?
N8 N7 1.318(5) . ?
N8 C3 1.345(6) . ?
N4 N3 1.350(5) . ?
N4 C1 1.314(6) . ?
C18 C9 1.398(5) . ?
C18 C17 1.421(6) . ?
C15 H15 0.9300 . ?
C15 C13 1.358(6) . ?
C15 C16 1.387(6) . ?
C12 C17 1.409(5) . ?
C12 C13 1.423(6) . ?
C12 C11 1.433(6) . ?
C9 C7 1.421(6) . ?
C9 C10 1.429(6) . ?
C13 C14 1.504(6) . ?
O1 H1A 0.8502 . ?
O1 H1B 0.8498 . ?
C7 C6 1.385(6) . ?
C7 C8 1.493(6) . ?
C1 C2 1.486(7) . ?
N5 N6 1.332(8) . ?
N5 C3 1.333(8) . ?
C16 H16 0.9300 . ?
N6 N7 1.289(6) . ?
C6 H6 0.9300 . ?
C6 C5 1.379(6) . ?
C5 H5 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.367(6) . ?
C11 H11 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C3 C4 1.531(10) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
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 N10 C17 C18 3.5(4) . . . . ?
Cu1 N10 C17 C12 -176.4(3) . . . . ?
Cu1 N10 C16 C15 174.9(3) . . . . ?
Cu1 N9 C18 C9 178.9(3) . . . . ?
Cu1 N9 C18 C17 -1.6(4) . . . . ?
Cu1 N9 C5 C6 -178.9(3) . . . . ?
Cu1 N1 N2 Cu1 -23.3(5) . . . 2 ?
Cu1 N1 N2 N3 170.0(3) . . . . ?
Cu1 N1 C1 N4 -169.6(3) . . . . ?
Cu1 N1 C1 C2 12.8(8) . . . . ?
Cu1 N2 N3 N4 -169.1(3) 2 . . . ?
Cu1 N8 N7 N6 -174.6(4) . . . . ?
Cu1 N8 C3 N5 172.2(4) . . . . ?
Cu1 N8 C3 C4 -11.2(9) . . . . ?
N9 C18 C9 C7 0.6(6) . . . . ?
N9 C18 C9 C10 -179.1(4) . . . . ?
N9 C18 C17 N10 -1.2(5) . . . . ?
N9 C18 C17 C12 178.6(3) . . . . ?
N1 N2 N3 N4 0.2(5) . . . . ?
N2 N1 C1 N4 -0.6(5) . . . . ?
N2 N1 C1 C2 -178.2(5) . . . . ?
N3 N4 C1 N1 0.8(5) . . . . ?
N3 N4 C1 C2 178.3(5) . . . . ?
C18 N9 C5 C6 0.9(6) . . . . ?
C18 C9 C7 C6 -0.2(6) . . . . ?
C18 C9 C7 C8 -179.9(4) . . . . ?
C18 C9 C10 C11 -0.3(6) . . . . ?
C9 C18 C17 N10 178.2(3) . . . . ?
C9 C18 C17 C12 -1.9(6) . . . . ?
C9 C7 C6 C5 0.2(6) . . . . ?
C9 C10 C11 C12 -0.5(6) . . . . ?
C17 N10 C16 C15 -1.9(6) . . . . ?
C17 C18 C9 C7 -178.9(3) . . . . ?
C17 C18 C9 C10 1.5(6) . . . . ?
C17 C12 C13 C15 -3.0(6) . . . . ?
C17 C12 C13 C14 176.8(4) . . . . ?
C17 C12 C11 C10 0.1(6) . . . . ?
C13 C15 C16 N10 0.4(7) . . . . ?
C13 C12 C17 N10 1.5(6) . . . . ?
C13 C12 C17 C18 -178.3(3) . . . . ?
C13 C12 C11 C10 179.4(4) . . . . ?
C7 C9 C10 C11 -180.0(4) . . . . ?
C7 C6 C5 N9 -0.6(7) . . . . ?
C1 N1 N2 Cu1 167.0(3) . . . 2 ?
C1 N1 N2 N3 0.2(4) . . . . ?
C1 N4 N3 N2 -0.6(5) . . . . ?
N5 N6 N7 N8 0.2(8) . . . . ?
C16 N10 C17 C18 -179.2(3) . . . . ?
C16 N10 C17 C12 0.9(6) . . . . ?
C16 C15 C13 C12 2.1(6) . . . . ?
C16 C15 C13 C14 -177.6(4) . . . . ?
N6 N5 C3 N8 4.6(7) . . . . ?
N6 N5 C3 C4 -171.9(7) . . . . ?
C5 N9 C18 C9 -0.9(6) . . . . ?
C5 N9 C18 C17 178.6(4) . . . . ?
C10 C9 C7 C6 179.4(4) . . . . ?
C10 C9 C7 C8 -0.3(7) . . . . ?
N7 N8 C3 N5 -4.5(6) . . . . ?
N7 N8 C3 C4 172.1(7) . . . . ?
C11 C12 C17 N10 -179.1(3) . . . . ?
C11 C12 C17 C18 1.0(5) . . . . ?
C11 C12 C13 C15 177.7(4) . . . . ?
C11 C12 C13 C14 -2.6(6) . . . . ?
C8 C7 C6 C5 179.9(4) . . . . ?
C3 N8 N7 N6 2.6(7) . . . . ?
C3 N5 N6 N7 -3.0(8) . . . . ?
