#------------------------------------------------------------------------------
#$Date: 2023-05-05 06:07:23 +0300 (Fri, 05 May 2023) $
#$Revision: 283424 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/23/7062304.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_7062304
loop_
_publ_author_name
'Shit, Manik'
'Karan, Arnab Kanti'
'Sahoo, Dipankar'
'Manik, Nabin Baran'
'Dutta, Basudeb'
'Sinha, Chittaranjan'
_publ_section_title
;
 Strategy for the improvement of electrical conductivity of a 3D
 Zn(ii)-coordination polymer doubly bridged by mesaconato and
 pyridyl-isonicotinoyl hydrazide based Schottky diode device
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5922
_journal_page_last               5929
_journal_paper_doi               10.1039/D2NJ05455H
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C17 H14 N4 O5 Zn, 2(O)'
_chemical_formula_sum            'C17 H14 N4 O7 Zn'
_chemical_formula_weight         451.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-01-11
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-01-14 deposited with the CCDC.	2023-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.254(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6228(19)
_cell_length_b                   15.296(3)
_cell_length_c                   14.557(2)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.34
_cell_measurement_theta_min      2.28
_cell_volume                     2443.2(7)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1274
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            58672
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.856
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.3552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1464 before and 0.0999 after correction.
The Ratio of minimum to maximum transmission is 0.4765.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.160
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       0.014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.1531
_refine_ls_R_factor_gt           0.0942
_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)+(0.1412P)²+4.7345P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2405
_refine_ls_wR_factor_ref         0.2946
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2497
_reflns_number_total             4294
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj05455h2.cif
_cod_data_source_block           manikzn_a
_cod_depositor_comments          'Adding full bibliography for 7062304.cif.'
_cod_database_code               7062304
_shelx_shelxl_version_number     2016/6
_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   0.859
_shelx_estimated_absorpt_t_min   0.795
_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. Uiso/Uaniso restraints and constraints
Uanis(O9) = Uanis(O6)
3. Others
 Fixed Sof: H3A(0.37445) H2(0.62555) C17(0.62555) H17A(0.62555) H17B(0.62555)
 H17C(0.62555) O6(0.5) O7(0.5) C18(0.37445) H18A(0.37445) H18B(0.37445)
 H18C(0.37445) O8(0.5) O9(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C11(H11), C16(H16), C3(H3A), C15(H15), C5(H5), C6(H6), C9(H9), C2(H2),
  C8(H8), C13(H13), C14(H14)
4.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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
Zn1 Zn -0.07578(8) 0.58749(5) 0.66631(6) 0.0655(5) Uani 1 1 d . . . . .
O3 O -0.0351(6) 0.6342(4) 0.5498(4) 0.0864(17) Uani 1 1 d . . . . .
N4 N 0.0701(6) 0.5043(4) 0.7159(4) 0.0639(15) Uani 1 1 d . . . . .
N1 N 0.7827(6) 0.0004(4) 1.1129(5) 0.0709(17) Uani 1 1 d . . . . .
O4 O -0.1951(6) 0.7010(4) 0.5600(4) 0.0832(16) Uani 1 1 d . . . . .
N3 N 0.3843(7) 0.2751(5) 0.8831(5) 0.084(2) Uani 1 1 d . . . . .
H3 H 0.325065 0.270169 0.905891 0.101 Uiso 1 1 calc R U . . .
O2 O -0.1158(8) 0.8751(6) 0.2868(6) 0.127(3) Uani 1 1 d . . . . .
N2 N 0.4832(7) 0.2221(5) 0.9158(6) 0.086(2) Uani 1 1 d . . . . .
C4 C -0.1177(8) 0.6922(5) 0.5202(5) 0.069(2) Uani 1 1 d . . . . .
C12 C 0.5897(8) 0.1146(5) 1.0311(6) 0.071(2) Uani 1 1 d . . . . .
C7 C 0.2715(8) 0.3924(5) 0.7827(7) 0.078(2) Uani 1 1 d . . . . .
C11 C 0.4886(8) 0.1739(6) 0.9883(7) 0.085(2) Uani 1 1 d . . . . .
H11 H 0.425913 0.176677 1.014747 0.102 Uiso 1 1 calc R U . . .
C16 C 0.6959(8) 0.0113(6) 1.1494(7) 0.085(3) Uani 1 1 d . . . . .
H16 H 0.698874 -0.020614 1.204501 0.102 Uiso 1 1 calc R U . . .
O5 O 0.4598(8) 0.3430(6) 0.7769(8) 0.160(4) Uani 1 1 d . . . . .
O1 O 0.0295(9) 0.8008(6) 0.2713(6) 0.135(3) Uani 1 1 d . . . . .
C3 C -0.1229(10) 0.7512(6) 0.4371(7) 0.088(3) Uani 1 1 d . . . . .
H3A H -0.193359 0.783644 0.408680 0.106 Uiso 0.3744 1 calc R U P A 1
C10 C 0.3799(9) 0.3354(6) 0.8148(8) 0.095(3) Uani 1 1 d . . . . .
C15 C 0.6003(9) 0.0672(7) 1.1112(7) 0.089(3) Uani 1 1 d . . . . .
H15 H 0.541286 0.072438 1.141247 0.107 Uiso 1 1 calc R U . . .
C1 C -0.0418(12) 0.8171(8) 0.3140(7) 0.100(3) Uani 1 1 d . . . . .
C5 C 0.0675(9) 0.4310(6) 0.7637(8) 0.097(3) Uani 1 1 d . . . . .
H5 H -0.004639 0.416898 0.774796 0.116 Uiso 1 1 calc R U . . .
C6 C 0.1631(9) 0.3751(6) 0.7975(8) 0.102(3) Uani 1 1 d . . . . .
H6 H 0.154991 0.324808 0.830793 0.123 Uiso 1 1 calc R U . . .
C9 C 0.1732(10) 0.5210(6) 0.7016(8) 0.100(3) Uani 1 1 d . . . . .
H9 H 0.179193 0.572378 0.669372 0.120 Uiso 1 1 calc R U . . .
C2 C -0.0352(11) 0.7591(6) 0.4037(7) 0.098(3) Uani 1 1 d . . . . .
H2 H 0.036520 0.728708 0.434261 0.118 Uiso 0.6256 1 calc R U P B 2
C8 C 0.2726(10) 0.4674(7) 0.7312(8) 0.109(4) Uani 1 1 d . . . . .
H8 H 0.342082 0.481945 0.716206 0.131 Uiso 1 1 calc R U . . .
C13 C 0.6824(11) 0.1041(8) 0.9922(9) 0.125(5) Uani 1 1 d . . . . .
H13 H 0.679972 0.133847 0.935840 0.150 Uiso 1 1 calc R U . . .
C14 C 0.7774(10) 0.0497(8) 1.0369(8) 0.121(4) Uani 1 1 d . . . . .
H14 H 0.842018 0.047093 1.012603 0.145 Uiso 1 1 calc R U . . .
C17 C -0.2538(17) 0.8013(14) 0.3980(15) 0.141(8) Uani 0.6256 1 d . . P C 2
H17A H -0.318205 0.758982 0.377238 0.212 Uiso 0.6256 1 calc R U P C 2
H17B H -0.256037 0.838364 0.344169 0.212 Uiso 0.6256 1 calc R U P C 2
H17C H -0.264422 0.836209 0.449443 0.212 Uiso 0.6256 1 calc R U P C 2
O6 O 0.397(4) 0.691(2) 0.758(3) 0.347(18) Uani 0.5 1 d . . P . .
O7 O 0.175(2) 0.8026(19) 0.706(2) 0.228(12) Uani 0.5 1 d . . P . .
C18 C 0.095(3) 0.716(3) 0.447(3) 0.166(17) Uani 0.3744 1 d . . P D 1
H18A H 0.155067 0.761495 0.470559 0.249 Uiso 0.3744 1 calc R U P D 1
H18B H 0.113040 0.683716 0.396928 0.249 Uiso 0.3744 1 calc R U P D 1
H18C H 0.096601 0.677995 0.499407 0.249 Uiso 0.3744 1 calc R U P D 1
O8 O 0.126(3) 0.526(2) 1.073(2) 0.276(15) Uani 0.5 1 d . . P . .
O9 O 0.481(4) 0.589(2) 0.935(3) 0.347(18) Uani 0.5 1 d . . P . .
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'
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'
Zn Zn 0.2839 1.4301 '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
O3 Zn1 N4 96.8(2) . . ?
O3 Zn1 N1 106.8(3) . 4_465 ?
O3 Zn1 O4 57.3(2) . . ?
O3 Zn1 O2 143.2(4) . 4_576 ?
O3 Zn1 O1 94.2(3) . 4_576 ?
O3 Zn1 C1 119.6(4) . 4_576 ?
N4 Zn1 N1 101.1(3) . 4_465 ?
N4 Zn1 O4 153.9(2) . . ?
N4 Zn1 O1 91.7(3) . 4_576 ?
N4 Zn1 C1 100.4(3) . 4_576 ?
N1 Zn1 O4 90.5(2) 4_465 . ?
N1 Zn1 O1 153.7(3) 4_465 4_576 ?
N1 Zn1 C1 125.4(4) 4_465 4_576 ?
O4 Zn1 C1 91.5(3) . 4_576 ?
O2 Zn1 N4 105.5(3) 4_576 . ?
O2 Zn1 N1 97.3(3) 4_576 4_465 ?
O2 Zn1 O4 95.9(3) 4_576 . ?
O2 Zn1 O1 56.9(3) 4_576 4_576 ?
O2 Zn1 C1 28.3(4) 4_576 4_576 ?
O1 Zn1 O4 87.7(3) 4_576 . ?
O1 Zn1 C1 28.6(3) 4_576 4_576 ?
C4 O3 Zn1 99.8(5) . . ?
C5 N4 Zn1 123.4(6) . . ?
C9 N4 Zn1 121.2(6) . . ?
C9 N4 C5 115.4(7) . . ?
C16 N1 Zn1 124.0(6) . 4_666 ?
C16 N1 C14 116.2(7) . . ?
C14 N1 Zn1 119.7(6) . 4_666 ?
C4 O4 Zn1 82.5(5) . . ?
N2 N3 H3 120.3 . . ?
C10 N3 H3 120.3 . . ?
C10 N3 N2 119.3(7) . . ?
C1 O2 Zn1 98.6(8) . 4_575 ?
C11 N2 N3 116.2(7) . . ?
O3 C4 C3 121.3(8) . . ?
O4 C4 O3 120.3(7) . . ?
O4 C4 C3 118.3(8) . . ?
C15 C12 C11 122.5(8) . . ?
C15 C12 C13 115.6(8) . . ?
C13 C12 C11 121.8(8) . . ?
C6 C7 C10 124.7(8) . . ?
C6 C7 C8 114.9(8) . . ?
C8 C7 C10 120.3(9) . . ?
N2 C11 C12 121.9(8) . . ?
N2 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
N1 C16 H16 118.2 . . ?
N1 C16 C15 123.5(8) . . ?
C15 C16 H16 118.2 . . ?
C1 O1 Zn1 83.5(8) . 4_575 ?
C4 C3 H3A 118.5 . . ?
C4 C3 C17 110.6(10) . . ?
C2 C3 C4 122.9(10) . . ?
C2 C3 H3A 118.5 . . ?
C2 C3 C17 126.5(11) . . ?
N3 C10 C7 117.3(8) . . ?
O5 C10 N3 123.0(8) . . ?
O5 C10 C7 119.7(9) . . ?
C12 C15 C16 121.3(8) . . ?
C12 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
O2 C1 Zn1 53.2(6) . 4_575 ?
O2 C1 O1 121.0(10) . . ?
O2 C1 C2 121.7(12) . . ?
O1 C1 Zn1 67.9(6) . 4_575 ?
O1 C1 C2 117.3(12) . . ?
C2 C1 Zn1 174.1(9) . 4_575 ?
N4 C5 H5 117.8 . . ?
N4 C5 C6 124.4(9) . . ?
C6 C5 H5 117.8 . . ?
C7 C6 H6 119.8 . . ?
C5 C6 C7 120.3(8) . . ?
C5 C6 H6 119.8 . . ?
N4 C9 H9 118.0 . . ?
N4 C9 C8 123.9(8) . . ?
C8 C9 H9 118.0 . . ?
C3 C2 C1 123.4(11) . . ?
C3 C2 H2 118.3 . . ?
C3 C2 C18 126.4(16) . . ?
C1 C2 H2 118.3 . . ?
C1 C2 C18 110.2(16) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 120.9(9) . . ?
C9 C8 H8 119.5 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.6(9) . . ?
C14 C13 H13 120.2 . . ?
N1 C14 C13 123.6(9) . . ?
N1 C14 H14 118.2 . . ?
C13 C14 H14 118.2 . . ?
C3 C17 H17A 109.5 . . ?
C3 C17 H17B 109.5 . . ?
C3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C2 C18 H18A 109.5 . . ?
C2 C18 H18B 109.5 . . ?
C2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
Zn1 O3 2.035(5) . ?
Zn1 N4 2.051(6) . ?
Zn1 N1 2.068(6) 4_465 ?
Zn1 O4 2.433(6) . ?
Zn1 O2 2.040(8) 4_576 ?
Zn1 O1 2.349(9) 4_576 ?
Zn1 C1 2.520(10) 4_576 ?
O3 C4 1.274(10) . ?
N4 C5 1.325(10) . ?
N4 C9 1.307(11) . ?
N1 C16 1.296(10) . ?
N1 C14 1.324(11) . ?
O4 C4 1.228(9) . ?
N3 H3 0.8600 . ?
N3 N2 1.359(10) . ?
N3 C10 1.346(11) . ?
O2 C1 1.207(13) . ?
N2 C11 1.272(11) . ?
C4 C3 1.494(11) . ?
C12 C11 1.452(12) . ?
C12 C15 1.345(12) . ?
C12 C13 1.382(13) . ?
C7 C10 1.475(12) . ?
C7 C6 1.371(13) . ?
C7 C8 1.374(12) . ?
C11 H11 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.366(12) . ?
O5 C10 1.233(11) . ?
O1 C1 1.215(13) . ?
C3 H3A 0.9300 . ?
C3 C2 1.272(14) . ?
C3 C17 1.630(19) . ?
C15 H15 0.9300 . ?
C1 C2 1.559(13) . ?
C5 H5 0.9300 . ?
C5 C6 1.360(13) . ?
C6 H6 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.365(13) . ?
C2 H2 0.9300 . ?
C2 C18 1.58(3) . ?
C8 H8 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.364(13) . ?
C14 H14 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 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
Zn1 O3 C4 O4 -3.8(8) . . . . ?
Zn1 O3 C4 C3 175.9(6) . . . . ?
Zn1 N4 C5 C6 -179.8(9) . . . . ?
Zn1 N4 C9 C8 -178.7(9) . . . . ?
Zn1 N1 C16 C15 -177.4(7) 4_666 . . . ?
Zn1 N1 C14 C13 174.5(11) 4_666 . . . ?
Zn1 O4 C4 O3 3.1(7) . . . . ?
Zn1 O4 C4 C3 -176.5(7) . . . . ?
Zn1 O2 C1 O1 2.5(13) 4_575 . . . ?
Zn1 O2 C1 C2 -176.3(8) 4_575 . . . ?
Zn1 O1 C1 O2 -2.2(11) 4_575 . . . ?
Zn1 O1 C1 C2 176.7(9) 4_575 . . . ?
O3 C4 C3 C2 -13.7(14) . . . . ?
O3 C4 C3 C17 166.1(11) . . . . ?
N4 C5 C6 C7 -0.3(18) . . . . ?
N4 C9 C8 C7 -2.8(18) . . . . ?
N1 C16 C15 C12 0.7(16) . . . . ?
O4 C4 C3 C2 166.0(10) . . . . ?
O4 C4 C3 C17 -14.3(14) . . . . ?
N3 N2 C11 C12 -179.5(8) . . . . ?
O2 C1 C2 C3 20.0(17) . . . . ?
O2 C1 C2 C18 -158(2) . . . . ?
N2 N3 C10 C7 -179.1(8) . . . . ?
N2 N3 C10 O5 3.0(17) . . . . ?
C4 C3 C2 C1 177.0(8) . . . . ?
C4 C3 C2 C18 -5(3) . . . . ?
C12 C13 C14 N1 5(2) . . . . ?
C11 C12 C15 C16 179.4(9) . . . . ?
C11 C12 C13 C14 177.9(11) . . . . ?
C16 N1 C14 C13 -5.5(18) . . . . ?
O1 C1 C2 C3 -158.9(11) . . . . ?
O1 C1 C2 C18 23(2) . . . . ?
C10 N3 N2 C11 171.8(9) . . . . ?
C10 C7 C6 C5 -178.9(10) . . . . ?
C10 C7 C8 C9 -179.6(10) . . . . ?
C15 C12 C11 N2 176.0(9) . . . . ?
C15 C12 C13 C14 -1.5(18) . . . . ?
C5 N4 C9 C8 1.1(15) . . . . ?
C6 C7 C10 N3 -17.5(16) . . . . ?
C6 C7 C10 O5 160.4(12) . . . . ?
C6 C7 C8 C9 2.6(17) . . . . ?
C9 N4 C5 C6 0.4(15) . . . . ?
C8 C7 C10 N3 164.9(10) . . . . ?
C8 C7 C10 O5 -17.2(17) . . . . ?
C8 C7 C6 C5 -1.2(16) . . . . ?
C13 C12 C11 N2 -3.4(15) . . . . ?
C13 C12 C15 C16 -1.1(15) . . . . ?
C14 N1 C16 C15 2.6(15) . . . . ?
C17 C3 C2 C1 -3(2) . . . . ?
