#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:11:53 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302619 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/90/7719050.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_7719050
loop_
_publ_author_name
'Ajibade, Peter A.'
'Oloyede, Solomon O.'
_publ_section_title
;
 Synthesis, characterization, crystal structure and comparative study of
 porous metal-organic frameworks, ternary quantum dots and their composite
 as sensors for the electrochemical determination of bisphenol A.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12358
_journal_page_last               12381
_journal_paper_doi               10.1039/d5dt00377f
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C40 H42 Cu2 N14 O12'
_chemical_formula_sum            'C40 H42 Cu2 N14 O12'
_chemical_formula_weight         1037.95
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-02-21
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-04-02 deposited with the CCDC.	2025-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                113.1300(10)
_cell_angle_beta                 100.9340(10)
_cell_angle_gamma                91.9340(10)
_cell_formula_units_Z            1
_cell_length_a                   9.2397(2)
_cell_length_b                   11.2133(2)
_cell_length_c                   12.2581(3)
_cell_measurement_reflns_used    9825
_cell_measurement_temperature    99.98
_cell_measurement_theta_max      72.85
_cell_measurement_theta_min      4.02
_cell_volume                     1138.47(4)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      99.98
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            31048
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.067
_diffrn_reflns_theta_min         4.021
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.812
_exptl_absorpt_correction_T_max  0.7537
_exptl_absorpt_correction_T_min  0.6426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0678 before and 0.0530 after correction.
The Ratio of minimum to maximum transmission is 0.8526.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_description       plate
_exptl_crystal_F_000             534
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.065
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0324
_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)+(0.0369P)²+1.4326P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0852
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3990
_reflns_number_total             4370
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00377f2.cif
_cod_data_source_block           cu_pa_so_os117
_cod_depositor_comments          'Adding full bibliography for 7719050.cif.'
_cod_database_code               7719050
_shelx_shelxl_version_number     2019/3
_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   0.891
_shelx_estimated_absorpt_t_min   0.686
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N4(H4), N6(H6), N7(H7), C9(H9), C19(H19), C14(H14), C18(H18), C15(H15),
 C6(H6A), C3(H3), C10(H10), C11(H11)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C21(H21A,H21B,H21C), C17(H17A,H17B,H17C)
;
_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 0.82381(3) 0.79554(3) 0.60839(2) 0.01378(9) Uani 1 1 d . . . . .
O1 O 0.70173(15) 0.66225(12) 0.45006(11) 0.0158(3) Uani 1 1 d . . . . .
O3 O 0.24039(15) 0.35919(13) 0.32238(12) 0.0163(3) Uani 1 1 d . . . . .
O2 O 0.70511(15) 0.81149(13) 0.37147(12) 0.0171(3) Uani 1 1 d . . . . .
O4 O 0.10968(16) 0.29006(14) 0.13079(12) 0.0233(3) Uani 1 1 d . . . . .
N2 N 0.94427(18) 0.96144(15) 0.73369(14) 0.0163(3) Uani 1 1 d . . . . .
N4 N 0.46107(18) 1.00324(16) 0.66467(15) 0.0187(3) Uani 1 1 d . . . . .
H4 H 0.413613 1.072031 0.673418 0.022 Uiso 1 1 calc R U . . .
N3 N 1.01285(18) 0.71705(15) 0.58462(15) 0.0166(3) Uani 1 1 d . . . . .
N1 N 0.63596(18) 0.87396(15) 0.63579(14) 0.0157(3) Uani 1 1 d . . . . .
N6 N 1.17631(18) 0.58505(16) 0.51814(15) 0.0184(3) Uani 1 1 d . . . . .
H6 H 1.227316 0.534025 0.468393 0.022 Uiso 1 1 calc R U . . .
N7 N 1.0314(2) 1.14686(16) 0.88898(15) 0.0212(4) Uani 1 1 d . . . . .
H7 H 1.043916 1.211480 0.961250 0.025 Uiso 1 1 calc R U . . .
O6 O 0.2152(2) 0.5269(2) -0.11162(16) 0.0495(5) Uani 1 1 d . . . . .
O5 O 0.3934(2) 0.68318(19) -0.04198(16) 0.0456(5) Uani 1 1 d . . . . .
N5 N 0.3181(2) 0.59807(19) -0.03215(16) 0.0277(4) Uani 1 1 d . . . . .
C9 C 0.4327(2) 0.53349(18) 0.28799(17) 0.0154(4) Uani 1 1 d . . . . .
H9 H 0.459376 0.518087 0.359666 0.018 Uiso 1 1 calc R U . . .
C7 C 0.3060(2) 0.46262(18) 0.20050(17) 0.0163(4) Uani 1 1 d . . . . .
C8 C 0.2102(2) 0.36182(18) 0.21868(17) 0.0162(4) Uani 1 1 d . . . . .
C12 C 0.5980(2) 0.98987(18) 0.64238(17) 0.0164(4) Uani 1 1 d . . . . .
C19 C 1.1952(2) 0.61234(19) 0.64034(18) 0.0188(4) Uani 1 1 d . . . . .
H19 H 1.264781 0.579961 0.686374 0.023 Uiso 1 1 calc R U . . .
C14 C 1.0548(2) 1.02471(19) 0.70599(18) 0.0188(4) Uani 1 1 d . . . . .
H14 H 1.086932 0.992612 0.631534 0.023 Uiso 1 1 calc R U . . .
C2 C 0.5209(2) 0.62630(18) 0.27268(17) 0.0156(4) Uani 1 1 d . . . . .
C18 C 1.0955(2) 0.69390(19) 0.68124(17) 0.0185(4) Uani 1 1 d . . . . .
H18 H 1.083081 0.730073 0.762666 0.022 Uiso 1 1 calc R U . . .
C16 C 0.9327(2) 1.03873(19) 0.84506(17) 0.0183(4) Uani 1 1 d . . . . .
C20 C 1.0666(2) 0.64982(18) 0.48813(18) 0.0172(4) Uani 1 1 d . . . . .
C1 C 0.6536(2) 0.70684(18) 0.37165(16) 0.0147(4) Uani 1 1 d . . . . .
C15 C 1.1093(2) 1.1391(2) 0.80180(19) 0.0214(4) Uani 1 1 d . . . . .
H15 H 1.185874 1.201520 0.807695 0.026 Uiso 1 1 calc R U . . .
C13 C 0.6905(2) 1.09289(19) 0.62935(19) 0.0194(4) Uani 1 1 d . . . . .
H13A H 0.625834 1.142504 0.594564 0.029 Uiso 1 1 calc R U . . .
H13B H 0.757106 1.051949 0.575506 0.029 Uiso 1 1 calc R U . . .
H13C H 0.749370 1.151970 0.709418 0.029 Uiso 1 1 calc R U . . .
C6 C 0.2680(2) 0.48430(19) 0.09473(17) 0.0194(4) Uani 1 1 d . . . . .
H6A H 0.182555 0.436893 0.033536 0.023 Uiso 1 1 calc R U . . .
C3 C 0.4827(2) 0.64870(19) 0.16707(17) 0.0176(4) Uani 1 1 d . . . . .
H3 H 0.541024 0.711839 0.154848 0.021 Uiso 1 1 calc R U . . .
C10 C 0.5159(2) 0.8118(2) 0.65333(19) 0.0208(4) Uani 1 1 d . . . . .
H10 H 0.510498 0.726756 0.652702 0.025 Uiso 1 1 calc R U . . .
C4 C 0.3576(2) 0.5763(2) 0.08087(17) 0.0201(4) Uani 1 1 d . . . . .
C21 C 1.0214(2) 0.6489(2) 0.36484(18) 0.0221(4) Uani 1 1 d . . . . .
H21A H 0.967191 0.563670 0.308234 0.033 Uiso 1 1 calc R U . . .
H21B H 1.109913 0.665029 0.337192 0.033 Uiso 1 1 calc R U . . .
H21C H 0.957162 0.717408 0.367766 0.033 Uiso 1 1 calc R U . . .
C11 C 0.4080(2) 0.8907(2) 0.6714(2) 0.0230(4) Uani 1 1 d . . . . .
H11 H 0.314083 0.872321 0.685947 0.028 Uiso 1 1 calc R U . . .
C17 C 0.8257(3) 1.0174(2) 0.91411(19) 0.0246(4) Uani 1 1 d . . . . .
H17A H 0.731083 1.047065 0.890046 0.037 Uiso 1 1 calc R U . . .
H17B H 0.865758 1.066872 1.001451 0.037 Uiso 1 1 calc R U . . .
H17C H 0.809612 0.924163 0.896304 0.037 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 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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 81.88(5) . 2_666 ?
N2 Cu1 O1 161.62(6) . . ?
N2 Cu1 O3 116.35(6) . 2_666 ?
N3 Cu1 O1 94.22(6) . . ?
N3 Cu1 O3 88.65(6) . 2_666 ?
N3 Cu1 N2 88.87(7) . . ?
N1 Cu1 O1 86.60(6) . . ?
N1 Cu1 O3 90.52(6) . 2_666 ?
N1 Cu1 N2 90.65(6) . . ?
N1 Cu1 N3 178.74(7) . . ?
C1 O1 Cu1 114.69(12) . . ?
C8 O3 Cu1 132.02(12) . 2_666 ?
C14 N2 Cu1 121.04(13) . . ?
C16 N2 Cu1 132.20(14) . . ?
C16 N2 C14 106.41(16) . . ?
C12 N4 H4 125.9 . . ?
C12 N4 C11 108.18(17) . . ?
C11 N4 H4 125.9 . . ?
C18 N3 Cu1 117.26(13) . . ?
C20 N3 Cu1 134.40(14) . . ?
C20 N3 C18 105.99(16) . . ?
C12 N1 Cu1 130.08(13) . . ?
C12 N1 C10 106.20(16) . . ?
C10 N1 Cu1 123.71(13) . . ?
C19 N6 H6 125.9 . . ?
C20 N6 H6 125.9 . . ?
C20 N6 C19 108.29(16) . . ?
C16 N7 H7 125.8 . . ?
C16 N7 C15 108.48(17) . . ?
C15 N7 H7 125.8 . . ?
O6 N5 O5 123.72(18) . . ?
O6 N5 C4 117.87(18) . . ?
O5 N5 C4 118.37(18) . . ?
C7 C9 H9 119.3 . . ?
C2 C9 H9 119.3 . . ?
C2 C9 C7 121.47(17) . . ?
C9 C7 C8 120.91(17) . . ?
C9 C7 C6 119.13(18) . . ?
C6 C7 C8 119.95(17) . . ?
O3 C8 C7 116.22(16) . . ?
O4 C8 O3 126.12(18) . . ?
O4 C8 C7 117.66(17) . . ?
N4 C12 C13 123.42(17) . . ?
N1 C12 N4 109.94(17) . . ?
N1 C12 C13 126.64(18) . . ?
N6 C19 H19 126.9 . . ?
C18 C19 N6 106.30(17) . . ?
C18 C19 H19 126.9 . . ?
N2 C14 H14 125.4 . . ?
C15 C14 N2 109.21(18) . . ?
C15 C14 H14 125.4 . . ?
C9 C2 C1 120.54(17) . . ?
C9 C2 C3 119.50(18) . . ?
C3 C2 C1 119.90(17) . . ?
N3 C18 H18 125.4 . . ?
C19 C18 N3 109.17(17) . . ?
C19 C18 H18 125.4 . . ?
N2 C16 N7 109.87(18) . . ?
N2 C16 C17 127.29(18) . . ?
N7 C16 C17 122.81(18) . . ?
N3 C20 N6 110.26(17) . . ?
N3 C20 C21 126.55(18) . . ?
N6 C20 C21 123.12(18) . . ?
O1 C1 C2 115.96(16) . . ?
O2 C1 O1 125.33(17) . . ?
O2 C1 C2 118.70(17) . . ?
N7 C15 H15 127.0 . . ?
C14 C15 N7 106.03(18) . . ?
C14 C15 H15 127.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C6 H6A 120.7 . . ?
C4 C6 C7 118.52(18) . . ?
C4 C6 H6A 120.7 . . ?
C2 C3 H3 121.0 . . ?
C4 C3 C2 118.09(18) . . ?
C4 C3 H3 121.0 . . ?
N1 C10 H10 125.3 . . ?
C11 C10 N1 109.40(18) . . ?
C11 C10 H10 125.3 . . ?
C6 C4 N5 118.44(18) . . ?
C3 C4 N5 118.29(18) . . ?
C3 C4 C6 123.27(18) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C11 H11 126.9 . . ?
C10 C11 N4 106.27(18) . . ?
C10 C11 H11 126.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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 O1 2.0124(13) . ?
Cu1 O3 2.3153(13) 2_666 ?
Cu1 N2 2.0063(16) . ?
Cu1 N3 2.0014(16) . ?
Cu1 N1 1.9977(16) . ?
O1 C1 1.266(2) . ?
O3 C8 1.261(2) . ?
O2 C1 1.252(2) . ?
O4 C8 1.249(2) . ?
N2 C14 1.391(3) . ?
N2 C16 1.326(3) . ?
N4 H4 0.8800 . ?
N4 C12 1.345(3) . ?
N4 C11 1.377(3) . ?
N3 C18 1.402(3) . ?
N3 C20 1.327(3) . ?
N1 C12 1.333(2) . ?
N1 C10 1.385(3) . ?
N6 H6 0.8800 . ?
N6 C19 1.380(3) . ?
N6 C20 1.345(3) . ?
N7 H7 0.8800 . ?
N7 C16 1.348(3) . ?
N7 C15 1.375(3) . ?
O6 N5 1.216(2) . ?
O5 N5 1.219(2) . ?
N5 C4 1.480(2) . ?
C9 H9 0.9500 . ?
C9 C7 1.394(3) . ?
C9 C2 1.392(3) . ?
C7 C8 1.522(3) . ?
C7 C6 1.394(3) . ?
C12 C13 1.490(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.345(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.352(3) . ?
C2 C1 1.514(3) . ?
C2 C3 1.397(3) . ?
C18 H18 0.9500 . ?
C16 C17 1.488(3) . ?
C20 C21 1.485(3) . ?
C15 H15 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C6 H6A 0.9500 . ?
C6 C4 1.383(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.347(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C11 H11 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 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 O1 C1 O2 19.7(2) . . . . ?
Cu1 O1 C1 C2 -158.97(12) . . . . ?
Cu1 O3 C8 O4 16.3(3) 2_666 . . . ?
Cu1 O3 C8 C7 -163.80(12) 2_666 . . . ?
Cu1 N2 C14 C15 174.49(14) . . . . ?
Cu1 N2 C16 N7 -173.56(13) . . . . ?
Cu1 N2 C16 C17 4.2(3) . . . . ?
Cu1 N3 C18 C19 164.31(13) . . . . ?
Cu1 N3 C20 N6 -160.62(14) . . . . ?
Cu1 N3 C20 C21 22.5(3) . . . . ?
Cu1 N1 C12 N4 -178.68(13) . . . . ?
Cu1 N1 C12 C13 0.5(3) . . . . ?
Cu1 N1 C10 C11 178.89(14) . . . . ?
N2 C14 C15 N7 -0.3(2) . . . . ?
N1 C10 C11 N4 0.2(2) . . . . ?
N6 C19 C18 N3 0.5(2) . . . . ?
O6 N5 C4 C6 -5.5(3) . . . . ?
O6 N5 C4 C3 174.2(2) . . . . ?
O5 N5 C4 C6 176.9(2) . . . . ?
O5 N5 C4 C3 -3.5(3) . . . . ?
C9 C7 C8 O3 9.1(3) . . . . ?
C9 C7 C8 O4 -170.98(18) . . . . ?
C9 C7 C6 C4 -0.4(3) . . . . ?
C9 C2 C1 O1 18.4(3) . . . . ?
C9 C2 C1 O2 -160.36(17) . . . . ?
C9 C2 C3 C4 -0.3(3) . . . . ?
C7 C9 C2 C1 176.93(17) . . . . ?
C7 C9 C2 C3 -0.4(3) . . . . ?
C7 C6 C4 N5 179.27(19) . . . . ?
C7 C6 C4 C3 -0.4(3) . . . . ?
C8 C7 C6 C4 -179.85(18) . . . . ?
C12 N4 C11 C10 0.3(2) . . . . ?
C12 N1 C10 C11 -0.6(2) . . . . ?
C19 N6 C20 N3 -0.4(2) . . . . ?
C19 N6 C20 C21 176.61(18) . . . . ?
C14 N2 C16 N7 -0.5(2) . . . . ?
C14 N2 C16 C17 177.3(2) . . . . ?
C2 C9 C7 C8 -179.75(17) . . . . ?
C2 C9 C7 C6 0.8(3) . . . . ?
C2 C3 C4 N5 -178.94(18) . . . . ?
C2 C3 C4 C6 0.7(3) . . . . ?
C18 N3 C20 N6 0.7(2) . . . . ?
C18 N3 C20 C21 -176.17(18) . . . . ?
C16 N2 C14 C15 0.5(2) . . . . ?
C16 N7 C15 C14 0.0(2) . . . . ?
C20 N3 C18 C19 -0.8(2) . . . . ?
C20 N6 C19 C18 -0.1(2) . . . . ?
C1 C2 C3 C4 -177.67(18) . . . . ?
C15 N7 C16 N2 0.3(2) . . . . ?
C15 N7 C16 C17 -177.56(19) . . . . ?
C6 C7 C8 O3 -171.41(18) . . . . ?
C6 C7 C8 O4 8.5(3) . . . . ?
C3 C2 C1 O1 -164.21(17) . . . . ?
C3 C2 C1 O2 17.0(3) . . . . ?
C10 N1 C12 N4 0.8(2) . . . . ?
C10 N1 C12 C13 179.97(19) . . . . ?
C11 N4 C12 N1 -0.7(2) . . . . ?
C11 N4 C12 C13 -179.88(18) . . . . ?
