#------------------------------------------------------------------------------
#$Date: 2017-07-05 00:16:54 +0300 (Wed, 05 Jul 2017) $
#$Revision: 198418 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/58/4345868.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_4345868
loop_
_publ_author_name
'Ohtani, Ryo'
'Grosjean, Arnaud'
'Ishikawa, Ryuta'
'Yamamoto, Riho'
'Nakamura, Masaaki'
'Clegg, Jack K.'
'Hayami, Shinya'
_publ_section_title
;
 Zero in-Plane Thermal Expansion in Guest-Tunable 2D Coordination
 Polymers.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6225
_journal_page_last               6233
_journal_paper_doi               10.1021/acs.inorgchem.7b00282
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C38 H28 Mn3 N10 O4.66'
_chemical_formula_sum            'C38 H28 Mn3 N10 O4.66'
_chemical_formula_weight         864.08
_space_group_crystal_system      tetragonal
_space_group_IT_number           130
_space_group_name_Hall           '-P 4a 2ac'
_space_group_name_H-M_alt        'P 4/n c c'
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   14.422(3)
_cell_length_b                   14.422(3)
_cell_length_c                   18.294(4)
_cell_measurement_reflns_used    9254
_cell_measurement_temperature    340
_cell_measurement_theta_max      30.63
_cell_measurement_theta_min      1.80
_cell_volume                     3805.0(14)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      340
_diffrn_detector_area_resol_mean 14.222
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12468
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.435
_diffrn_reflns_theta_min         3.349
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_T_max  0.813
_exptl_absorpt_correction_T_min  0.449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1753.12
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.357
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     134
_refine_ls_number_reflns         2180
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.1080
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0483P)²+6.1903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1911
_refine_ls_wR_factor_ref         0.2000
_reflns_number_gt                1878
_reflns_number_total             2180
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic7b00282_si_007.cif
_cod_data_source_block           Ohtani4
_cod_depositor_comments
'Adding full bibliography for 4345866--4345871.cif.'
_cod_original_cell_volume        3805.0(15)
_cod_database_code               4345868
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-Y,+X,+Z
3 1/2-X,1/2-Y,+Z
4 +Y,1/2-X,+Z
5 1/2-X,+Y,1/2+Z
6 +Y,+X,1/2+Z
7 +X,1/2-Y,1/2+Z
8 1/2-Y,1/2-X,1/2+Z
9 -X,-Y,-Z
10 1/2+Y,-X,-Z
11 1/2+X,1/2+Y,-Z
12 -Y,1/2+X,-Z
13 1/2+X,-Y,1/2-Z
14 -Y,-X,1/2-Z
15 -X,1/2+Y,1/2-Z
16 1/2+Y,1/2+X,1/2-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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mn1 Mn 0.25 0.25 0.32541(9) 0.0434(4) Uani 1 4 d .
Mn2 Mn -0.04928(5) 0.04928(5) 0.25 0.0466(4) Uani 1 8 d .
O1 O -0.0843(3) 0.1392(3) 0.1801(2) 0.0588(11) Uani 1 16 d .
O2 O -0.25 0.25 0.2133(13) 0.109(10) Uani 0.33 8 d .
N1 N 0.0608(4) 0.1465(4) 0.3016(4) 0.0797(18) Uani 1 16 d .
N2 N 0.25 0.25 0.4076(5) 0.064(3) Uani 1 4 d .
N3 N 0.0525(4) 0.0031(4) 0.1875(3) 0.0671(15) Uani 1 16 d .
N4 N 0.25 0.25 0.1994(8) 0.115(5) Uani 1 4 d .
C1 C 0.1296(4) 0.1848(4) 0.3109(3) 0.0555(15) Uani 1 16 d .
C2 C -0.0531(4) 0.1510(4) 0.1124(4) 0.0550(15) Uani 1 16 d .
C3 C -0.0945(4) 0.2177(4) 0.0675(4) 0.0605(16) Uani 1 16 d .
C4 C -0.0639(5) 0.2326(5) -0.0030(4) 0.074(2) Uani 1 16 d .
C5 C 0.0081(6) 0.1831(6) -0.0324(4) 0.093(3) Uani 1 16 d .
C6 C 0.0489(6) 0.1166(6) 0.0088(4) 0.095(3) Uani 1 16 d .
C7 C 0.0205(5) 0.0993(5) 0.0815(4) 0.0709(19) Uani 1 16 d .
C8 C 0.0699(5) 0.0294(5) 0.1220(4) 0.086(2) Uani 1 16 d .
C9 C 0.1121(6) -0.0653(6) 0.2234(5) 0.123(4) Uani 1 16 d .
C10 C 0.25 0.25 0.1410(8) 0.078(4) Uani 1 4 d .
C11 C 0.25 0.25 0.0640(10) 0.222(15) Uani 1 4 d .
H3 H -0.14361 0.25268 0.08551 0.0726 Uiso 1 16 calc R
H4 H -0.093 0.27752 -0.03131 0.0886 Uiso 1 16 calc R
H5 H 0.02859 0.19499 -0.07973 0.1121 Uiso 1 16 calc R
H6 H 0.09663 0.08152 -0.01125 0.1143 Uiso 1 16 calc R
H8 H 0.11914 0.00051 0.0983 0.1029 Uiso 1 16 calc R
H9A H 0.13487 -0.10907 0.18734 0.1472 Uiso 1 16 calc R
H9B H 0.16513 -0.03414 0.2448 0.1472 Uiso 1 16 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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mn Mn 0.3368 0.7283
;
International Tables for Crystallography
(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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N2 Mn1 N4 180.000 yes . .
N2 Mn1 C1 97.68(18) yes . .
N2 Mn1 C1 97.68(18) yes . 2_555
N2 Mn1 C1 97.68(18) yes . 3_555
N2 Mn1 C1 97.68(18) yes . 4_555
N4 Mn1 C1 82.32(18) yes . .
N4 Mn1 C1 82.32(18) yes . 2_555
N4 Mn1 C1 82.32(18) yes . 3_555
N4 Mn1 C1 82.32(18) yes . 4_555
C1 Mn1 C1 89.0(2) yes . 2_555
C1 Mn1 C1 164.6(3) yes . 3_555
C1 Mn1 C1 89.0(2) yes . 4_555
C1 Mn1 C1 89.0(2) yes 2_555 3_555
C1 Mn1 C1 164.6(3) yes 2_555 4_555
C1 Mn1 C1 89.0(2) yes 3_555 4_555
O1 Mn2 O1 95.26(17) yes . 14_555
O1 Mn2 N1 92.48(19) yes . .
O1 Mn2 N1 91.90(19) yes . 14_555
O1 Mn2 N3 92.2(2) yes . .
O1 Mn2 N3 172.4(2) yes . 14_555
O1 Mn2 N1 91.90(19) yes 14_555 .
O1 Mn2 N1 92.48(19) yes 14_555 14_555
O1 Mn2 N3 172.4(2) yes 14_555 .
O1 Mn2 N3 92.2(2) yes 14_555 14_555
N1 Mn2 N1 173.50(19) yes . 14_555
N1 Mn2 N3 86.0(2) yes . .
N1 Mn2 N3 89.0(2) yes . 14_555
N1 Mn2 N3 89.0(2) yes 14_555 .
N1 Mn2 N3 86.0(2) yes 14_555 14_555
N3 Mn2 N3 80.5(2) yes . 14_555
Mn2 O1 C2 128.9(4) yes . .
Mn2 N1 C1 160.5(5) yes . .
Mn2 N3 C8 126.0(5) yes . .
Mn2 N3 C9 113.8(5) yes . .
C8 N3 C9 120.3(6) yes . .
Mn1 N4 C10 180.000 yes . .
Mn1 C1 N1 178.9(6) yes . .
O1 C2 C3 119.4(5) yes . .
O1 C2 C7 124.0(5) yes . .
C3 C2 C7 116.6(6) yes . .
C2 C3 C4 121.3(6) yes . .
C3 C4 C5 121.9(7) yes . .
C4 C5 C6 118.6(7) yes . .
C5 C6 C7 121.5(7) yes . .
C2 C7 C6 120.0(6) yes . .
C2 C7 C8 122.3(6) yes . .
C6 C7 C8 117.7(6) yes . .
N3 C8 C7 126.2(7) yes . .
N3 C9 C9 111.3(7) yes . 14_555
N4 C10 C11 180.000 yes . .
C2 C3 H3 119.352 no . .
C4 C3 H3 119.367 no . .
C3 C4 H4 119.032 no . .
C5 C4 H4 119.025 no . .
C4 C5 H5 120.701 no . .
C6 C5 H5 120.706 no . .
C5 C6 H6 119.224 no . .
C7 C6 H6 119.232 no . .
N3 C8 H8 116.893 no . .
C7 C8 H8 116.883 no . .
N3 C9 H9A 109.366 no . .
N3 C9 H9B 109.364 no . .
C9 C9 H9A 109.367 no 14_555 .
C9 C9 H9B 109.358 no 14_555 .
H9A C9 H9B 107.984 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Mn1 N2 1.504(9) yes .
Mn1 N4 2.305(15) yes .
Mn1 C1 1.992(6) yes .
Mn1 C1 1.992(6) yes 2_555
Mn1 C1 1.992(6) yes 3_555
Mn1 C1 1.992(6) yes 4_555
Mn2 O1 1.890(4) yes .
Mn2 O1 1.890(4) yes 14_555
Mn2 N1 2.318(6) yes .
Mn2 N1 2.318(6) yes 14_555
Mn2 N3 1.977(5) yes .
Mn2 N3 1.977(5) yes 14_555
O1 C2 1.328(7) yes .
O2 O2 1.34(3) yes 14_555
N1 C1 1.149(8) yes .
N3 C8 1.281(9) yes .
N3 C9 1.465(11) yes .
N4 C10 1.07(2) yes .
C2 C3 1.399(8) yes .
C2 C7 1.414(9) yes .
C3 C4 1.379(10) yes .
C4 C5 1.371(11) yes .
C5 C6 1.354(12) yes .
C6 C7 1.415(10) yes .
C7 C8 1.440(10) yes .
C9 C9 1.362(13) yes 14_555
C10 C11 1.41(2) yes .
C3 H3 0.930 no .
C4 H4 0.930 no .
C5 H5 0.930 no .
C6 H6 0.930 no .
C8 H8 0.930 no .
C9 H9A 0.970 no .
C9 H9B 0.970 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Mn1 N1 3.141(5) no 2_555
Mn1 N1 3.141(5) no 3_555
Mn1 N1 3.141(5) no 4_555
Mn2 C1 3.423(6) no 14_555
Mn2 C2 2.914(6) no 14_555
Mn2 C7 3.322(7) no .
Mn2 C7 3.322(7) no 14_555
Mn2 C8 2.919(8) no 14_555
Mn2 C9 2.896(9) no 14_555
O1 C8 2.930(8) no .
N1 C9 3.453(11) no .
N3 C2 2.958(8) no .
C2 C5 2.831(10) no .
C3 C6 2.749(10) no .
C4 C7 2.750(10) no .
C8 C9 3.489(12) no 14_555
O1 O2 2.939(6) no .
O1 O2 3.474(14) no 14_555
O2 O1 2.939(6) no .
O2 O1 2.939(6) no 3_455
O2 O1 3.474(14) no 14_555
O2 O1 3.474(14) no 16_455
O2 C3 3.516(19) no .
O2 C3 3.516(19) no 3_455
O2 C9 3.329(9) no 2_455
O2 C9 3.329(9) no 4_555
O2 C9 3.520(12) no 13_455
O2 C9 3.520(12) no 15_555
N2 C11 2.86(2) no 5_555
C3 O2 3.516(19) no .
C3 C4 3.540(9) no 10_455
C4 C3 3.540(9) no 12_555
C9 O2 3.329(9) no 2_555
C9 O2 3.520(12) no 13_555
C11 N2 2.86(2) no 5_554
Mn2 H9B 3.3194 no .
Mn2 H9B 3.3194 no 14_555
O1 H3 2.5307 no .
O1 H9A 3.2803 no 4_555
O1 H9B 3.1441 no 4_555
N1 H9B 3.1823 no .
N1 H9B 3.2150 no 4_555
N3 H9A 3.1420 no 14_555
N3 H9B 2.7373 no 14_555
C1 H9B 3.4196 no .
C1 H9B 3.4239 no 4_555
C2 H4 3.2520 no .
C2 H6 3.2835 no .
C2 H8 3.3080 no .
C2 H8 3.4144 no 4_555
C2 H9A 3.4746 no 4_555
C3 H5 3.2423 no .
C3 H8 2.7808 no 4_555
C3 H9A 3.0615 no 4_555
C4 H6 3.1827 no .
C4 H6 3.2385 no 4_555
C4 H8 2.9778 no 4_555
C5 H3 3.2330 no .
C5 H6 3.3704 no 4_555
C6 H4 3.1792 no .
C6 H8 2.5526 no .
C7 H3 3.2401 no .
C7 H5 3.2583 no .
C8 H6 2.5793 no .
C8 H9A 2.5091 no .
C8 H9B 2.7885 no .
C9 H3 3.3826 no 2_555
C9 H8 2.4799 no .
C11 H6 3.5625 no .
C11 H6 3.5625 no 2_555
C11 H6 3.5625 no 3_555
C11 H6 3.5625 no 4_555
H3 H4 2.2866 no .
H3 H8 2.7914 no 4_555
H3 H9A 2.5196 no 4_555
H3 H9B 3.5199 no 4_555
H4 H5 2.2970 no .
H4 H6 3.1247 no 4_555
H4 H8 3.1084 no 4_555
H5 H6 2.2826 no .
H5 H6 3.3442 no 4_555
H6 H8 2.3424 no .
H8 H9A 2.2809 no .
H8 H9B 2.8058 no .
H9A H9A 2.3522 no 14_555
H9A H9B 2.0749 no 14_555
H9B H9B 2.6784 no 14_555
O1 H4 3.4390 no 10_455
O2 H3 2.7966 no .
O2 H3 2.7966 no 3_455
O2 H9A 2.6671 no 2_455
O2 H9A 2.6671 no 4_555
O2 H9A 3.1925 no 13_455
O2 H9A 3.1925 no 15_555
O2 H9B 3.3944 no 2_455
O2 H9B 3.3944 no 4_555
O2 H9B 3.4318 no 13_455
O2 H9B 3.4318 no 15_555
N1 H5 3.3691 no 6_555
N1 H5 3.1874 no 7_555
N1 H6 3.5117 no 6_555
N2 H5 3.2984 no 5_555
N2 H5 3.2984 no 6_555
N2 H5 3.2984 no 7_555
N2 H5 3.2984 no 8_555
C1 H5 3.1576 no 6_555
C1 H5 3.0224 no 7_555
C1 H6 3.5623 no 6_555
C2 H4 2.9779 no 10_455
C3 H4 2.6605 no 10_455
C4 H3 3.3053 no 10_455
C4 H3 3.5890 no 12_555
C4 H4 3.1107 no 10_455
C5 H8 3.4402 no 9_555
C6 H6 3.5459 no 9_555
C6 H8 3.5442 no 9_555
C7 H6 3.3629 no 9_555
C8 H6 3.5254 no 9_555
H3 O2 2.7966 no .
H3 C4 3.5890 no 10_455
H3 C4 3.3053 no 12_555
H3 H3 3.0697 no 3_455
H3 H4 2.7532 no 10_455
H3 H4 3.1090 no 12_555
H4 O1 3.4390 no 12_555
H4 C2 2.9779 no 12_555
H4 C3 2.6605 no 12_555
H4 C4 3.1107 no 12_555
H4 H3 3.1090 no 10_455
H4 H3 2.7532 no 12_555
H4 H4 3.4469 no 10_455
H4 H4 3.4469 no 12_555
H5 N1 3.3691 no 6_554
H5 N1 3.1874 no 7_554
H5 N2 3.2984 no 5_554
H5 C1 3.1576 no 6_554
H5 C1 3.0224 no 7_554
H5 H8 3.5502 no 9_555
H5 H9A 3.3118 no 9_555
H5 H9B 3.3628 no 6_554
H6 N1 3.5117 no 6_554
H6 C1 3.5623 no 6_554
H6 C6 3.5459 no 9_555
H6 C7 3.3629 no 9_555
H6 C8 3.5254 no 9_555
H8 C5 3.4402 no 9_555
H8 C6 3.5442 no 9_555
H8 H5 3.5502 no 9_555
H9A O2 2.6671 no 2_555
H9A O2 3.1925 no 13_555
H9A H5 3.3118 no 9_555
H9B O2 3.3944 no 2_555
H9B O2 3.4318 no 13_555
H9B H5 3.3628 no 6_555
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Mn2 O1 C2 -174.6(3) no . 14_555 14_555
O1 Mn2 O1 C2 -174.6(3) no 14_555 . .
N1 Mn2 O1 C2 93.2(3) no . . .
N1 Mn2 O1 C2 -82.0(3) no 14_555 . .
O1 Mn2 N3 C8 -5.4(4) no . . .
O1 Mn2 N3 C9 172.9(3) no . . .
N3 Mn2 O1 C2 7.1(4) no . . .
N1 Mn2 O1 C2 -82.0(3) no . 14_555 14_555
N1 Mn2 O1 C2 93.2(3) no 14_555 14_555 14_555
O1 Mn2 N3 C8 -5.4(4) no 14_555 14_555 14_555
O1 Mn2 N3 C9 172.9(3) no 14_555 14_555 14_555
N3 Mn2 O1 C2 7.1(4) no 14_555 14_555 14_555
N1 Mn2 N3 C8 -97.7(4) no . . .
N1 Mn2 N3 C9 80.6(3) no . . .
N1 Mn2 N3 C8 86.5(4) no . 14_555 14_555
N1 Mn2 N3 C9 -95.2(3) no . 14_555 14_555
N1 Mn2 N3 C8 86.5(4) no 14_555 . .
N1 Mn2 N3 C9 -95.2(3) no 14_555 . .
N1 Mn2 N3 C8 -97.7(4) no 14_555 14_555 14_555
N1 Mn2 N3 C9 80.6(3) no 14_555 14_555 14_555
N3 Mn2 N3 C8 172.7(5) no . 14_555 14_555
N3 Mn2 N3 C9 -9.1(3) no . 14_555 14_555
N3 Mn2 N3 C8 172.7(5) no 14_555 . .
N3 Mn2 N3 C9 -9.1(3) no 14_555 . .
Mn2 O1 C2 C3 174.6(3) no . . .
Mn2 O1 C2 C7 -5.1(8) no . . .
Mn2 N3 C8 C7 1.7(10) no . . .
Mn2 N3 C9 C9 26.8(8) no . . 14_555
C8 N3 C9 C9 -154.8(6) no . . 14_555
C9 N3 C8 C7 -176.5(6) no . . .
O1 C2 C3 C4 179.5(4) no . . .
O1 C2 C7 C6 179.9(5) no . . .
O1 C2 C7 C8 -1.1(9) no . . .
C3 C2 C7 C6 0.2(8) no . . .
C3 C2 C7 C8 179.2(5) no . . .
C7 C2 C3 C4 -0.7(8) no . . .
C2 C3 C4 C5 0.0(10) no . . .
C3 C4 C5 C6 1.3(11) no . . .
C4 C5 C6 C7 -1.8(12) no . . .
C5 C6 C7 C2 1.1(11) no . . .
C5 C6 C7 C8 -178.0(7) no . . .
C2 C7 C8 N3 2.7(11) no . . .
C6 C7 C8 N3 -178.2(7) no . . .
N3 C9 C9 N3 -33.7(9) no . 14_555 14_555
