#------------------------------------------------------------------------------
#$Date: 2023-05-02 11:41:42 +0300 (Tue, 02 May 2023) $
#$Revision: 282942 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/71/8107121.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_8107121
loop_
_publ_author_name
'Qiang Li, Guo'
'Hong He, Jia'
'Yun Hui, Cai'
'Xu, Qiang'
_publ_section_title
;
 Crystal structure of
 dimethanolo-bis[μ-(2-(2-(5-(pyridin-2-yl)-1H-1,2,4-triazol-3-yl)phenoxy)benzoato)-κ5
 O,O′,N:N′,N′′]dicopper(II) --- methanol
 (1/2), C46H48Cu2N8O12
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1127
_journal_page_last               1129
_journal_paper_doi               10.1515/ncrs-2016-0087
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C42 H32 Cu2 N8 O8, 4(C H4 O)'
_chemical_formula_sum            'C46 H48 Cu2 N8 O12'
_chemical_formula_weight         1032.00
_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     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 94.6960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.5638(9)
_cell_length_b                   20.2142(19)
_cell_length_c                   12.0825(11)
_cell_measurement_reflns_used    7630
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.509
_cell_measurement_theta_min      2.362
_cell_volume                     2328.0(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16067
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.61
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_T_max  0.8273
_exptl_absorpt_correction_T_min  0.8273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'blue block'
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4102
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0340P)²+1.5418P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0711
_reflns_number_gt                3617
_reflns_number_total             4102
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0087_suppl.cif
_cod_data_source_block           a
_cod_database_code               8107121
_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. Restrained distances
 O4-H4
 0.85 with sigma of 0.01
 C21-H4
 1.897125 with sigma of 0.02
 Cu1-H4
 2.908057 with sigma of 0.02
3. Rigid bond restraints
 N1, Cu1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4.a Riding coordinates:
 O6(H6), O5(H5)
4.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C1(H1), C15(H15), C11(H11), C10(H10), C18(H18), C2(H2), C16(H16),
 C4(H4A), C9(H9), C3(H3), C17(H17)
4.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 '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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cu1 Cu -0.09035(2) 0.568887(11) 0.087514(19) 0.01284(8) Uani 1 d . . D U
O1 O -0.01064(17) 0.31597(7) 0.01516(12) 0.0282(4) Uani 1 d . . . .
O2 O 0.03287(13) 0.34682(6) -0.15658(11) 0.0156(3) Uani 1 d . . . .
O3 O -0.25657(13) 0.32269(6) -0.22656(11) 0.0152(3) Uani 1 d . . . .
O4 O -0.16599(15) 0.49913(7) 0.21776(13) 0.0243(3) Uani 1 d . . D .
O5 O -0.1727(2) 0.24296(11) 0.16117(16) 0.0591(6) Uani 1 d . . . .
O6 O -0.58400(14) 0.48165(8) -0.29730(13) 0.0272(4) Uani 1 d . . . .
H4 H -0.2452(16) 0.5032(9) 0.2458(18) 0.036 Uiso 1 d . . DR .
N1 N -0.28869(16) 0.60247(8) 0.05744(13) 0.0138(3) Uani 1 d . . . U
N2 N -0.15575(16) 0.50953(7) -0.04140(13) 0.0131(3) Uani 1 d . . . .
N3 N -0.10135(16) 0.46748(8) -0.11568(13) 0.0132(3) Uani 1 d . . . .
N4 N -0.32291(16) 0.49055(7) -0.17787(13) 0.0136(3) Uani 1 d . . . .
H5 H -0.1383 0.2691 0.1166 0.089 Uiso 1 d . . R .
H6 H -0.5054 0.4851 -0.2613 0.041 Uiso 1 d . . R .
C1 C -0.3474(2) 0.65068(10) 0.11391(17) 0.0180(4) Uani 1 d . . . .
H1 H -0.2919 0.6733 0.1708 0.022 Uiso 1 calc . . R .
C2 C -0.4865(2) 0.66853(10) 0.09182(18) 0.0217(5) Uani 1 d . . . .
H2 H -0.5257 0.7032 0.1324 0.026 Uiso 1 calc . . R .
C3 C -0.5675(2) 0.63534(10) 0.01008(19) 0.0238(5) Uani 1 d . . . .
H3 H -0.6638 0.6461 -0.0049 0.029 Uiso 1 calc . . R .
C4 C -0.5070(2) 0.58595(10) -0.05028(18) 0.0200(4) Uani 1 d . . . .
H4A H -0.5605 0.5631 -0.1079 0.024 Uiso 1 calc . . R .
C5 C -0.36740(19) 0.57088(9) -0.02453(16) 0.0141(4) Uani 1 d . . . .
C6 C -0.28675(19) 0.52182(9) -0.08154(16) 0.0131(4) Uani 1 d . . . .
C7 C -0.20441(19) 0.45778(9) -0.19708(16) 0.0125(4) Uani 1 d . . . .
C8 C -0.18669(19) 0.42328(9) -0.30354(16) 0.0144(4) Uani 1 d . . . .
C9 C -0.1497(2) 0.45979(10) -0.39437(17) 0.0206(5) Uani 1 d . . . .
H9 H -0.1356 0.5062 -0.3870 0.025 Uiso 1 calc . . R .
C10 C -0.1331(2) 0.42968(11) -0.49514(19) 0.0262(5) Uani 1 d . . . .
H10 H -0.1088 0.4552 -0.5567 0.031 Uiso 1 calc . . R .
C11 C -0.1521(2) 0.36178(11) -0.50590(18) 0.0261(5) Uani 1 d . . . .
H11 H -0.1384 0.3408 -0.5745 0.031 Uiso 1 calc . . R .
C12 C -0.1910(2) 0.32445(10) -0.41724(17) 0.0211(5) Uani 1 d . . . .
H12 H -0.2046 0.2781 -0.4249 0.025 Uiso 1 calc . . R .
C13 C -0.20966(19) 0.35547(9) -0.31715(16) 0.0147(4) Uani 1 d . . . .
C14 C -0.2118(2) 0.25724(9) -0.20824(16) 0.0147(4) Uani 1 d . . . .
C15 C -0.2923(2) 0.20516(10) -0.25134(17) 0.0189(4) Uani 1 d . . . .
H15 H -0.3762 0.2130 -0.2971 0.023 Uiso 1 calc . . R .
C16 C -0.2479(2) 0.14117(10) -0.22633(18) 0.0221(5) Uani 1 d . . . .
H16 H -0.3013 0.1047 -0.2561 0.027 Uiso 1 calc . . R .
C17 C -0.1262(2) 0.12984(10) -0.15820(18) 0.0240(5) Uani 1 d . . . .
H17 H -0.0955 0.0858 -0.1430 0.029 Uiso 1 calc . . R .
C18 C -0.0496(2) 0.18280(10) -0.11240(18) 0.0222(5) Uani 1 d . . . .
H18 H 0.0318 0.1749 -0.0637 0.027 Uiso 1 calc . . R .
C19 C -0.0912(2) 0.24752(9) -0.13724(16) 0.0161(4) Uani 1 d . . . .
C20 C -0.01664(19) 0.30736(10) -0.08706(17) 0.0164(4) Uani 1 d . . . .
C21 C -0.1423(2) 0.42920(11) 0.2076(2) 0.0278(5) Uani 1 d . . D .
H21A H -0.1311 0.4183 0.1298 0.042 Uiso 1 calc . . GR .
H21B H -0.2226 0.4049 0.2327 0.042 Uiso 1 calc . . GR .
H21C H -0.0571 0.4168 0.2535 0.042 Uiso 1 calc . . GR .
C22 C -0.3001(3) 0.21613(15) 0.1110(2) 0.0468(7) Uani 1 d . . . .
H22A H -0.2922 0.2101 0.0313 0.070 Uiso 1 calc . . GR .
H22B H -0.3776 0.2465 0.1223 0.070 Uiso 1 calc . . GR .
H22C H -0.3182 0.1733 0.1450 0.070 Uiso 1 calc . . GR .
C23 C -0.5746(3) 0.43585(13) -0.3852(2) 0.0356(6) Uani 1 d . . . .
H23A H -0.6631 0.4357 -0.4323 0.053 Uiso 1 calc . . GR .
H23B H -0.5566 0.3915 -0.3544 0.053 Uiso 1 calc . . GR .
H23C H -0.4978 0.4487 -0.4296 0.053 Uiso 1 calc . . GR .
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
O2 Cu1 O4 109.82(6) 3_565 .
O2 Cu1 N3 91.50(6) 3_565 3_565
O2 Cu1 N1 90.63(6) 3_565 .
O2 Cu1 N2 154.54(6) 3_565 .
N3 Cu1 O4 89.62(6) 3_565 .
N3 Cu1 N1 177.81(6) 3_565 .
N3 Cu1 N2 97.80(6) 3_565 .
N1 Cu1 O4 89.18(6) . .
N1 Cu1 N2 80.46(6) . .
N2 Cu1 O4 93.97(6) . .
C20 O2 Cu1 111.71(12) . 3_565
C13 O3 C14 117.49(14) . .
Cu1 O4 H4 123.6(12) . .
C21 O4 Cu1 119.29(13) . .
C21 O4 H4 106.1(12) . .
N2 N3 Cu1 120.95(11) . 3_565
C7 N3 Cu1 133.08(13) . 3_565
C7 N3 N2 105.90(14) . .
C5 N1 Cu1 115.53(12) . .
C1 N1 Cu1 125.43(13) . .
C1 N1 C5 119.00(16) . .
C23 O6 H6 109.5 . .
C6 N4 C7 102.68(15) . .
N3 N2 Cu1 139.66(12) . .
C6 N2 Cu1 113.12(12) . .
C6 N2 N3 105.91(15) . .
C22 O5 H5 109.5 . .
C13 C8 C7 122.36(18) . .
C9 C8 C7 119.23(17) . .
C9 C8 C13 118.39(18) . .
C14 C19 C20 118.38(17) . .
C18 C19 C14 118.18(18) . .
C18 C19 C20 123.38(18) . .
N3 C7 N4 112.17(16) . .
N3 C7 C8 124.86(16) . .
N4 C7 C8 122.45(16) . .
C19 C14 O3 117.17(16) . .
C15 C14 O3 120.41(17) . .
C15 C14 C19 122.16(18) . .
O3 C13 C8 115.77(17) . .
O3 C13 C12 123.09(17) . .
C12 C13 C8 121.10(19) . .
C13 C12 H12 120.3 . .
C11 C12 C13 119.33(19) . .
C11 C12 H12 120.3 . .
N4 C6 C5 128.18(17) . .
N2 C6 N4 113.32(16) . .
N2 C6 C5 118.19(17) . .
O2 C20 C19 115.19(17) . .
O1 C20 O2 125.18(18) . .
O1 C20 C19 119.60(18) . .
N1 C5 C6 112.40(16) . .
N1 C5 C4 122.05(18) . .
C4 C5 C6 125.53(18) . .
N1 C1 H1 119.1 . .
N1 C1 C2 121.89(18) . .
C2 C1 H1 119.1 . .
C14 C15 H15 120.7 . .
C14 C15 C16 118.55(19) . .
C16 C15 H15 120.7 . .
C12 C11 H11 119.8 . .
C12 C11 C10 120.5(2) . .
C10 C11 H11 119.8 . .
C11 C10 H10 120.2 . .
C9 C10 C11 119.6(2) . .
C9 C10 H10 120.2 . .
C19 C18 H18 119.8 . .
C17 C18 C19 120.46(19) . .
C17 C18 H18 119.8 . .
C1 C2 H2 120.5 . .
C3 C2 C1 119.09(19) . .
C3 C2 H2 120.5 . .
C15 C16 H16 119.7 . .
C15 C16 C17 120.64(19) . .
C17 C16 H16 119.7 . .
C5 C4 H4A 120.8 . .
C5 C4 C3 118.47(19) . .
C3 C4 H4A 120.8 . .
O6 C23 H23A 109.5 . .
O6 C23 H23B 109.5 . .
O6 C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C8 C9 H9 119.5 . .
C10 C9 C8 121.06(19) . .
C10 C9 H9 119.5 . .
C2 C3 C4 119.48(19) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C18 C17 C16 119.94(19) . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
O4 C21 H21A 109.5 . .
O4 C21 H21B 109.5 . .
O4 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O5 C22 H22A 109.5 . .
O5 C22 H22B 109.5 . .
O5 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.9562(13) 3_565
Cu1 O4 2.2748(15) .
Cu1 N3 1.9787(15) 3_565
Cu1 N1 2.0195(15) .
Cu1 N2 2.0242(16) .
O2 Cu1 1.9562(13) 3_565
O2 C20 1.277(2) .
O3 C14 1.402(2) .
O3 C13 1.385(2) .
O1 C20 1.244(2) .
O4 H4 0.859(9) .
O4 C21 1.438(3) .
N3 Cu1 1.9787(15) 3_565
N3 N2 1.369(2) .
N3 C7 1.348(2) .
N1 C5 1.354(2) .
N1 C1 1.339(3) .
O6 H6 0.8401 .
O6 C23 1.417(3) .
N4 C7 1.349(2) .
N4 C6 1.345(2) .
N2 C6 1.329(2) .
O5 H5 0.8399 .
O5 C22 1.423(3) .
C8 C7 1.485(3) .
C8 C13 1.396(3) .
C8 C9 1.392(3) .
C19 C14 1.394(3) .
C19 C20 1.506(3) .
C19 C18 1.393(3) .
C14 C15 1.381(3) .
C13 C12 1.387(3) .
C12 H12 0.9500 .
C12 C11 1.386(3) .
C6 C5 1.463(3) .
C5 C4 1.380(3) .
C1 H1 0.9500 .
C1 C2 1.384(3) .
C15 H15 0.9500 .
C15 C16 1.387(3) .
C11 H11 0.9500 .
C11 C10 1.389(3) .
C10 H10 0.9500 .
C10 C9 1.382(3) .
C18 H18 0.9500 .
C18 C17 1.387(3) .
C2 H2 0.9500 .
C2 C3 1.378(3) .
C16 H16 0.9500 .
C16 C17 1.388(3) .
C4 H4A 0.9500 .
C4 C3 1.390(3) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C9 H9 0.9500 .
C3 H3 0.9500 .
C17 H17 0.9500 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 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
Cu1 O2 C20 O1 -10.4(2) 3_565 . . .
Cu1 O2 C20 C19 167.59(12) 3_565 . . .
Cu1 N3 N2 Cu1 18.1(3) 3_565 . . .
Cu1 N3 N2 C6 -176.81(12) 3_565 . . .
Cu1 N3 C7 N4 175.90(13) 3_565 . . .
Cu1 N3 C7 C8 -12.2(3) 3_565 . . .
Cu1 N1 C5 C6 -5.0(2) . . . .
Cu1 N1 C5 C4 176.38(15) . . . .
Cu1 N1 C1 C2 -176.58(15) . . . .
Cu1 N2 C6 N4 169.60(12) . . . .
Cu1 N2 C6 C5 -4.6(2) . . . .
O2 Cu1 O4 C21 -146.71(14) 3_565 . . .
O2 Cu1 N1 C5 158.24(14) 3_565 . . .
O2 Cu1 N1 C1 -24.27(16) 3_565 . . .
O2 Cu1 N2 N3 94.9(2) 3_565 . . .
O2 Cu1 N2 C6 -69.6(2) 3_565 . . .
O3 C14 C15 C16 -176.60(17) . . . .
O3 C13 C12 C11 175.96(18) . . . .
O4 Cu1 N1 C5 -91.95(14) . . . .
O4 Cu1 N1 C1 85.54(16) . . . .
O4 Cu1 N2 N3 -105.75(19) . . . .
O4 Cu1 N2 C6 89.84(13) . . . .
N3 Cu1 O4 C21 -55.25(15) 3_565 . . .
N3 Cu1 N1 C5 -35.3(18) 3_565 . . .
N3 Cu1 N1 C1 142.2(16) 3_565 . . .
N3 Cu1 N2 N3 -15.6(2) 3_565 . . .
N3 Cu1 N2 C6 180.00(13) 3_565 . . .
N3 N2 C6 N4 0.0(2) . . . .
N3 N2 C6 C5 -174.15(16) . . . .
N1 Cu1 O4 C21 122.92(15) . . . .
N1 Cu1 N2 N3 165.8(2) . . . .
N1 Cu1 N2 C6 1.35(13) . . . .
N1 C5 C4 C3 0.2(3) . . . .
N1 C1 C2 C3 0.6(3) . . . .
N4 C6 C5 N1 -166.79(18) . . . .
N4 C6 C5 C4 11.8(3) . . . .
N2 Cu1 O4 C21 42.55(15) . . . .
N2 Cu1 N1 C5 2.22(13) . . . .
N2 Cu1 N1 C1 179.70(17) . . . .
N2 N3 C7 N4 -1.1(2) . . . .
N2 N3 C7 C8 170.80(17) . . . .
N2 C6 C5 N1 6.4(2) . . . .
N2 C6 C5 C4 -175.04(19) . . . .
C8 C13 C12 C11 -1.6(3) . . . .
C19 C14 C15 C16 -2.6(3) . . . .
C19 C18 C17 C16 -2.2(3) . . . .
C7 N3 N2 Cu1 -164.49(15) . . . .
C7 N3 N2 C6 0.62(19) . . . .
C7 N4 C6 N2 -0.6(2) . . . .
C7 N4 C6 C5 172.82(19) . . . .
C7 C8 C13 O3 2.9(3) . . . .
C7 C8 C13 C12 -179.36(17) . . . .
C7 C8 C9 C10 -179.56(19) . . . .
C14 O3 C13 C8 -146.22(17) . . . .
C14 O3 C13 C12 36.1(2) . . . .
C14 C19 C20 O2 -62.9(2) . . . .
C14 C19 C20 O1 115.2(2) . . . .
C14 C19 C18 C17 0.5(3) . . . .
C14 C15 C16 C17 0.9(3) . . . .
C13 O3 C14 C19 92.7(2) . . . .
C13 O3 C14 C15 -93.0(2) . . . .
C13 C8 C7 N3 91.8(2) . . . .
C13 C8 C7 N4 -97.2(2) . . . .
C13 C8 C9 C10 -1.3(3) . . . .
C13 C12 C11 C10 -0.5(3) . . . .
C12 C11 C10 C9 1.6(3) . . . .
C6 N4 C7 N3 1.0(2) . . . .
C6 N4 C7 C8 -171.06(17) . . . .
C6 C5 C4 C3 -178.19(19) . . . .
C20 C19 C14 O3 -1.0(3) . . . .
C20 C19 C14 C15 -175.15(18) . . . .
C20 C19 C18 C17 177.4(2) . . . .
C5 N1 C1 C2 0.8(3) . . . .
C5 C4 C3 C2 1.2(3) . . . .
C1 N1 C5 C6 177.34(17) . . . .
C1 N1 C5 C4 -1.3(3) . . . .
C1 C2 C3 C4 -1.7(3) . . . .
C15 C16 C17 C18 1.5(3) . . . .
C11 C10 C9 C8 -0.7(3) . . . .
C18 C19 C14 O3 176.11(17) . . . .
C18 C19 C14 C15 2.0(3) . . . .
C18 C19 C20 O2 120.1(2) . . . .
C18 C19 C20 O1 -61.8(3) . . . .
C9 C8 C7 N3 -90.1(2) . . . .
C9 C8 C7 N4 81.0(2) . . . .
C9 C8 C13 O3 -175.25(16) . . . .
C9 C8 C13 C12 2.5(3) . . . .
