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#$Date: 2022-10-14 12:01:49 +0300 (Fri, 14 Oct 2022) $
#$Revision: 278584 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/58/8105891.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_8105891
loop_
_publ_author_name
'Yang, Hai-Yan'
'He, Fang'
'Zhao, Yao-Min'
'Li, Hui'
'Wang, Hong-Fang'
'Li, Ying-Hua'
_publ_section_title
;
 Crystal structure of
 Bis{1-[(benzotriazol-1-yl)methyl]-1-H-1,3-(2-methyl-imidazol)}diiodidocadmium(II),
 [Cd(C11H11N5)2I2], C22H22N10I2Cd
;
_journal_issue                   5
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              919
_journal_page_last               921
_journal_paper_doi               10.1515/ncrs-2019-0144
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C22 H22 Cd I2 N10'
_chemical_formula_sum            'C22 H22 Cd I2 N10'
_chemical_formula_weight         792.70
_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     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                103.372(7)
_cell_angle_beta                 105.811(7)
_cell_angle_gamma                100.270(6)
_cell_formula_units_Z            2
_cell_length_a                   10.5476(8)
_cell_length_b                   11.1759(9)
_cell_length_c                   12.7735(10)
_cell_measurement_reflns_used    1657
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.0120
_cell_measurement_theta_min      3.6720
_cell_volume                     1361.8(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0196480000
_diffrn_orient_matrix_UB_12      -0.0457812000
_diffrn_orient_matrix_UB_13      -0.0542921000
_diffrn_orient_matrix_UB_21      0.0343912000
_diffrn_orient_matrix_UB_22      0.0456748000
_diffrn_orient_matrix_UB_23      -0.0202708000
_diffrn_orient_matrix_UB_31      0.0607251000
_diffrn_orient_matrix_UB_32      -0.0198289000
_diffrn_orient_matrix_UB_33      0.0175607000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11352
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.94
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.099
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour
;
;
_exptl_crystal_density_diffrn    1.933
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
;
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5559
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0465
_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
'calc w=1/[σ²(Fo²)+(0.0242P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0661
_reflns_number_gt                4420
_reflns_number_total             5559
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2019-0144_suppl.cif
_cod_data_source_block           2
_cod_original_cell_volume        1361.85(18)
_cod_database_code               8105891
_chemical_oxdiff_formula         C1H1O1N1S1Cd1
_reflns_odcompleteness_completeness 67.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C19(H19), C20(H20), C21(H21), C22(H22)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C15(H15A,H15B,H15C)
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
I1 I 0.19121(3) 0.59324(3) 0.63816(3) 0.05157(10) Uani 1 d . . .
I2 I 0.49783(3) 0.91981(3) 0.61728(3) 0.05145(10) Uani 1 d . . .
Cd1 Cd 0.45876(3) 0.72067(3) 0.70322(2) 0.03531(9) Uani 1 d . . .
N1 N 0.5325(3) 0.7962(3) 0.8956(3) 0.0371(8) Uani 1 d . . .
N2 N 0.6326(3) 0.9252(3) 1.0689(3) 0.0356(8) Uani 1 d . . .
N3 N 0.8528(3) 1.0031(3) 1.2178(3) 0.0405(8) Uani 1 d . . .
N4 N 0.9700(4) 1.0630(4) 1.2056(3) 0.0520(10) Uani 1 d . . .
N5 N 1.0717(3) 1.0319(4) 1.2667(3) 0.0564(10) Uani 1 d . . .
N6 N 0.6062(3) 0.6085(3) 0.6713(3) 0.0404(8) Uani 1 d . . .
N7 N 0.7301(3) 0.4706(3) 0.6683(3) 0.0432(9) Uani 1 d . . .
N8 N 0.8199(3) 0.3355(3) 0.7769(3) 0.0440(9) Uani 1 d . . .
N9 N 0.7281(4) 0.2864(4) 0.8231(4) 0.0623(11) Uani 1 d . . .
N10 N 0.7937(4) 0.2725(4) 0.9188(4) 0.0681(12) Uani 1 d . . .
C1 C 0.4548(4) 0.7701(4) 0.9631(4) 0.0423(10) Uani 1 d . . .
H1 H 0.3730 0.7078 0.9383 0.051 Uiso 1 calc . . R
C2 C 0.5150(4) 0.8479(4) 1.0695(4) 0.0469(11) Uani 1 d . . .
H2 H 0.4840 0.8497 1.1312 0.056 Uiso 1 calc . . R
C3 C 0.6402(4) 0.8914(4) 0.9620(3) 0.0333(9) Uani 1 d . . .
C4 C 0.7523(4) 0.9525(4) 0.9282(4) 0.0485(11) Uani 1 d . . .
H4A H 0.7625 1.0427 0.9482 0.073 Uiso 1 calc . . GR
H4B H 0.7317 0.9192 0.8475 0.073 Uiso 1 calc . . GR
H4C H 0.8355 0.9352 0.9671 0.073 Uiso 1 calc . . GR
C5 C 0.7260(4) 1.0301(4) 1.1652(4) 0.0444(10) Uani 1 d . . .
H5A H 0.7455 1.1044 1.1397 0.053 Uiso 1 calc . . R
H5B H 0.6816 1.0505 1.2218 0.053 Uiso 1 calc . . R
C6 C 0.8816(4) 0.9326(4) 1.2911(3) 0.0386(9) Uani 1 d . . .
C7 C 1.0225(4) 0.9524(4) 1.3215(4) 0.0435(10) Uani 1 d . . .
C8 C 1.0908(5) 0.8992(4) 1.4013(4) 0.0559(12) Uani 1 d . . .
H8 H 1.1851 0.9129 1.4239 0.067 Uiso 1 calc . . R
C9 C 1.0133(6) 0.8264(5) 1.4450(4) 0.0644(14) Uani 1 d . . .
H9 H 1.0560 0.7890 1.4980 0.077 Uiso 1 calc . . R
C10 C 0.8728(5) 0.8065(5) 1.4126(4) 0.0611(13) Uani 1 d . . .
H10 H 0.8242 0.7561 1.4446 0.073 Uiso 1 calc . . R
C11 C 0.8030(5) 0.8582(4) 1.3354(4) 0.0504(11) Uani 1 d . . .
H11 H 0.7087 0.8443 1.3139 0.061 Uiso 1 calc . . R
C12 C 0.7343(4) 0.6670(4) 0.6725(4) 0.0451(11) Uani 1 d . . .
H12 H 0.7632 0.7515 0.6748 0.054 Uiso 1 calc . . R
C13 C 0.8103(4) 0.5821(5) 0.6698(4) 0.0488(12) Uani 1 d . . .
H13 H 0.8996 0.5964 0.6690 0.059 Uiso 1 calc . . R
C14 C 0.6062(4) 0.4894(4) 0.6687(4) 0.0414(10) Uani 1 d . . .
C15 C 0.4902(4) 0.3913(5) 0.6651(5) 0.0727(17) Uani 1 d . . .
H15A H 0.4829 0.3125 0.6112 0.109 Uiso 1 calc . . GR
H15B H 0.4077 0.4177 0.6424 0.109 Uiso 1 calc . . GR
H15C H 0.5044 0.3798 0.7392 0.109 Uiso 1 calc . . GR
C16 C 0.7698(5) 0.3517(4) 0.6648(4) 0.0528(12) Uani 1 d . . .
H16A H 0.6918 0.2811 0.6179 0.063 Uiso 1 calc . . R
H16B H 0.8403 0.3497 0.6296 0.063 Uiso 1 calc . . R
C17 C 0.9492(4) 0.3535(4) 0.8469(3) 0.0380(9) Uani 1 d . . .
C18 C 0.9308(5) 0.3122(4) 0.9362(4) 0.0479(11) Uani 1 d . . .
C19 C 1.0428(6) 0.3117(5) 1.0256(4) 0.0663(14) Uani 1 d . . .
H19 H 1.0309 0.2836 1.0861 0.080 Uiso 1 calc . . R
C20 C 1.1672(6) 0.3531(5) 1.0206(5) 0.0715(15) Uani 1 d . . .
H20 H 1.2432 0.3536 1.0786 0.086 Uiso 1 calc . . R
C21 C 1.1853(5) 0.3962(5) 0.9289(5) 0.0683(15) Uani 1 d . . .
H21 H 1.2735 0.4254 0.9287 0.082 Uiso 1 calc . . R
C22 C 1.0774(4) 0.3965(4) 0.8398(4) 0.0528(12) Uani 1 d . . .
H22 H 1.0895 0.4237 0.7789 0.063 Uiso 1 calc . . R
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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
I2 Cd1 I1 112.906(14) . .
N1 Cd1 I1 106.78(8) . .
N1 Cd1 I2 108.63(8) . .
N6 Cd1 I1 117.88(9) . .
N6 Cd1 I2 107.53(8) . .
N6 Cd1 N1 102.30(11) . .
C1 N1 Cd1 124.3(3) . .
C3 N1 Cd1 127.6(2) . .
C3 N1 C1 106.6(3) . .
C2 N2 C5 125.1(3) . .
C3 N2 C2 108.2(3) . .
C3 N2 C5 126.6(3) . .
N4 N3 C5 119.5(3) . .
N4 N3 C6 110.0(3) . .
C6 N3 C5 130.1(3) . .
N5 N4 N3 108.8(3) . .
N4 N5 C7 108.3(3) . .
C12 N6 Cd1 121.3(3) . .
C14 N6 Cd1 130.8(3) . .
C14 N6 C12 106.8(3) . .
C13 N7 C16 125.9(3) . .
C14 N7 C13 108.2(3) . .
C14 N7 C16 125.9(4) . .
N9 N8 C16 118.8(4) . .
C17 N8 N9 109.9(3) . .
C17 N8 C16 131.1(3) . .
N10 N9 N8 108.7(4) . .
N9 N10 C18 108.1(4) . .
N1 C1 H1 125.0 . .
C2 C1 N1 109.9(4) . .
C2 C1 H1 125.0 . .
N2 C2 H2 127.0 . .
C1 C2 N2 106.0(3) . .
C1 C2 H2 127.0 . .
N1 C3 N2 109.2(3) . .
N1 C3 C4 126.8(4) . .
N2 C3 C4 124.0(4) . .
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 . .
N2 C5 H5A 108.8 . .
N2 C5 H5B 108.8 . .
N3 C5 N2 113.6(3) . .
N3 C5 H5A 108.8 . .
N3 C5 H5B 108.8 . .
H5A C5 H5B 107.7 . .
N3 C6 C7 103.7(3) . .
N3 C6 C11 133.8(4) . .
C11 C6 C7 122.5(4) . .
N5 C7 C6 109.2(3) . .
N5 C7 C8 130.5(4) . .
C6 C7 C8 120.2(4) . .
C7 C8 H8 121.4 . .
C9 C8 C7 117.2(4) . .
C9 C8 H8 121.4 . .
C8 C9 H9 119.1 . .
C8 C9 C10 121.8(4) . .
C10 C9 H9 119.1 . .
C9 C10 H10 118.7 . .
C11 C10 C9 122.5(5) . .
C11 C10 H10 118.7 . .
C6 C11 H11 122.1 . .
C10 C11 C6 115.8(4) . .
C10 C11 H11 122.1 . .
N6 C12 H12 125.4 . .
C13 C12 N6 109.2(4) . .
C13 C12 H12 125.4 . .
N7 C13 H13 126.8 . .
C12 C13 N7 106.5(3) . .
C12 C13 H13 126.8 . .
N6 C14 N7 109.3(3) . .
N6 C14 C15 125.7(3) . .
N7 C14 C15 124.9(4) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N7 C16 H16A 109.0 . .
N7 C16 H16B 109.0 . .
N8 C16 N7 112.8(3) . .
N8 C16 H16A 109.0 . .
N8 C16 H16B 109.0 . .
H16A C16 H16B 107.8 . .
N8 C17 C18 103.8(4) . .
N8 C17 C22 133.7(4) . .
C18 C17 C22 122.4(4) . .
N10 C18 C19 129.7(4) . .
C17 C18 N10 109.4(4) . .
C17 C18 C19 120.9(4) . .
C18 C19 H19 121.2 . .
C20 C19 C18 117.7(5) . .
C20 C19 H19 121.2 . .
C19 C20 H20 119.4 . .
C19 C20 C21 121.1(5) . .
C21 C20 H20 119.4 . .
C20 C21 H21 118.8 . .
C22 C21 C20 122.4(5) . .
C22 C21 H21 118.8 . .
C17 C22 H22 122.2 . .
C21 C22 C17 115.5(4) . .
C21 C22 H22 122.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cd1 2.7247(5) .
I2 Cd1 2.7162(4) .
Cd1 N1 2.263(3) .
Cd1 N6 2.228(3) .
N1 C1 1.384(4) .
N1 C3 1.330(5) .
N2 C2 1.383(5) .
N2 C3 1.358(5) .
N2 C5 1.456(5) .
N3 N4 1.364(4) .
N3 C5 1.441(4) .
N3 C6 1.364(5) .
N4 N5 1.298(4) .
N5 C7 1.367(5) .
N6 C12 1.386(5) .
N6 C14 1.324(5) .
N7 C13 1.368(5) .
N7 C14 1.362(4) .
N7 C16 1.458(5) .
N8 N9 1.364(5) .
N8 C16 1.451(5) .
N8 C17 1.362(5) .
N9 N10 1.288(5) .
N10 C18 1.374(6) .
C1 H1 0.9300 .
C1 C2 1.338(6) .
C2 H2 0.9300 .
C3 C4 1.475(5) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C7 1.392(5) .
C6 C11 1.388(5) .
C7 C8 1.395(6) .
C8 H8 0.9300 .
C8 C9 1.365(7) .
C9 H9 0.9300 .
C9 C10 1.388(6) .
C10 H10 0.9300 .
C10 C11 1.366(6) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C12 C13 1.347(5) .
C13 H13 0.9300 .
C14 C15 1.472(6) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.373(5) .
C17 C22 1.387(5) .
C18 C19 1.403(6) .
C19 H19 0.9300 .
C19 C20 1.334(7) .
C20 H20 0.9300 .
C20 C21 1.411(7) .
C21 H21 0.9300 .
C21 C22 1.373(6) .
C22 H22 0.9300 .
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
I1 Cd1 N1 C1 4.9(3) . . . .
I1 Cd1 N1 C3 -159.3(3) . . . .
I1 Cd1 N6 C12 162.3(3) . . . .
I1 Cd1 N6 C14 -31.1(4) . . . .
I2 Cd1 N1 C1 126.9(3) . . . .
I2 Cd1 N1 C3 -37.2(3) . . . .
I2 Cd1 N6 C12 33.4(3) . . . .
I2 Cd1 N6 C14 -160.0(3) . . . .
Cd1 N1 C1 C2 -167.4(3) . . . .
Cd1 N1 C3 N2 166.7(2) . . . .
Cd1 N1 C3 C4 -13.6(5) . . . .
Cd1 N6 C12 C13 169.9(3) . . . .
Cd1 N6 C14 N7 -168.0(3) . . . .
Cd1 N6 C14 C15 12.8(7) . . . .
N1 Cd1 N6 C12 -81.0(3) . . . .
N1 Cd1 N6 C14 85.6(4) . . . .
N1 C1 C2 N2 0.4(4) . . . .
N3 N4 N5 C7 -1.0(5) . . . .
N3 C6 C7 N5 -0.1(5) . . . .
N3 C6 C7 C8 176.8(4) . . . .
N3 C6 C11 C10 -176.9(5) . . . .
N4 N3 C5 N2 109.2(4) . . . .
N4 N3 C6 C7 -0.5(4) . . . .
N4 N3 C6 C11 177.6(5) . . . .
N4 N5 C7 C6 0.7(5) . . . .
N4 N5 C7 C8 -175.8(5) . . . .
N5 C7 C8 C9 177.4(5) . . . .
N6 Cd1 N1 C1 -119.6(3) . . . .
N6 Cd1 N1 C3 76.3(3) . . . .
N6 C12 C13 N7 -0.7(5) . . . .
N8 N9 N10 C18 -0.3(5) . . . .
N8 C17 C18 N10 -0.6(5) . . . .
N8 C17 C18 C19 177.8(4) . . . .
N8 C17 C22 C21 -177.6(4) . . . .
N9 N8 C16 N7 84.1(5) . . . .
N9 N8 C17 C18 0.4(4) . . . .
N9 N8 C17 C22 177.9(4) . . . .
N9 N10 C18 C17 0.6(5) . . . .
N9 N10 C18 C19 -177.6(5) . . . .
N10 C18 C19 C20 178.3(5) . . . .
C1 N1 C3 N2 0.3(4) . . . .
C1 N1 C3 C4 180.0(4) . . . .
C2 N2 C3 N1 -0.1(4) . . . .
C2 N2 C3 C4 -179.8(3) . . . .
C2 N2 C5 N3 107.0(4) . . . .
C3 N1 C1 C2 -0.4(4) . . . .
C3 N2 C2 C1 -0.2(4) . . . .
C3 N2 C5 N3 -77.5(5) . . . .
C5 N2 C2 C1 176.0(3) . . . .
C5 N2 C3 N1 -176.1(3) . . . .
C5 N2 C3 C4 4.1(6) . . . .
C5 N3 N4 N5 175.2(4) . . . .
C5 N3 C6 C7 -173.9(4) . . . .
C5 N3 C6 C11 4.1(8) . . . .
C6 N3 N4 N5 0.9(5) . . . .
C6 N3 C5 N2 -77.9(5) . . . .
C6 C7 C8 C9 1.3(7) . . . .
C7 C6 C11 C10 0.9(7) . . . .
C7 C8 C9 C10 -0.5(7) . . . .
C8 C9 C10 C11 0.0(8) . . . .
C9 C10 C11 C6 -0.1(7) . . . .
C11 C6 C7 N5 -178.4(4) . . . .
C11 C6 C7 C8 -1.5(7) . . . .
C12 N6 C14 N7 0.0(4) . . . .
C12 N6 C14 C15 -179.1(5) . . . .
C13 N7 C14 N6 -0.5(5) . . . .
C13 N7 C14 C15 178.6(5) . . . .
C13 N7 C16 N8 95.3(5) . . . .
C14 N6 C12 C13 0.5(5) . . . .
C14 N7 C13 C12 0.8(5) . . . .
C14 N7 C16 N8 -85.9(5) . . . .
C16 N7 C13 C12 179.7(4) . . . .
C16 N7 C14 N6 -179.5(4) . . . .
C16 N7 C14 C15 -0.3(7) . . . .
C16 N8 N9 N10 176.0(4) . . . .
C16 N8 C17 C18 -175.0(4) . . . .
C16 N8 C17 C22 2.5(8) . . . .
C17 N8 N9 N10 -0.1(5) . . . .
C17 N8 C16 N7 -100.8(5) . . . .
C17 C18 C19 C20 0.2(7) . . . .
C18 C17 C22 C21 -0.6(7) . . . .
C18 C19 C20 C21 0.2(8) . . . .
C19 C20 C21 C22 -0.8(9) . . . .
C20 C21 C22 C17 1.0(7) . . . .
C22 C17 C18 N10 -178.4(4) . . . .
C22 C17 C18 C19 0.0(7) . . . .
