#------------------------------------------------------------------------------
#$Date: 2017-07-05 00:16:54 +0300 (Wed, 05 Jul 2017) $
#$Revision: 198418 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/58/4345871.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_4345871
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'
_chemical_formula_sum            'C38 H28 Mn3 N10 O4'
_chemical_formula_weight         853.52
_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                   14.360(4)
_cell_length_b                   14.360(4)
_cell_length_c                   18.449(6)
_cell_measurement_reflns_used    9320
_cell_measurement_temperature    340
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      1.80
_cell_volume                     3804.4(19)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0578
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11809
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.429
_diffrn_reflns_theta_min         3.359
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.034
_exptl_absorpt_correction_T_max  0.813
_exptl_absorpt_correction_T_min  0.542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1732.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.258
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2171
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0894
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0567P)²+5.0244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1705
_refine_ls_wR_factor_ref         0.1812
_reflns_number_gt                1815
_reflns_number_total             2171
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic7b00282_si_011.cif
_cod_data_source_block           Ohtani8
_cod_depositor_comments
'Adding full bibliography for 4345866--4345871.cif.'
_cod_original_cell_volume        3804.3(19)
_cod_database_code               4345871
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 0.75 -0.25 0.82736(7) 0.0379(4) Uani 1 4 d .
Mn2 Mn 0.54964(5) 0.04964(5) 0.75 0.0442(3) Uani 1 8 d .
O1 O 0.5837(2) 0.1405(2) 0.81979(19) 0.0556(9) Uani 1 16 d .
N1 N 0.6462(3) -0.0595(3) 0.8028(3) 0.0741(15) Uani 1 16 d .
N2 N 0.75 -0.25 0.9089(4) 0.060(2) Uani 1 4 d .
N3 N 0.4458(3) 0.0037(3) 0.8118(2) 0.0627(12) Uani 1 16 d .
N4 N 0.75 -0.25 0.7023(6) 0.104(4) Uani 1 4 d .
C1 C 0.6843(3) -0.1282(3) 0.8128(3) 0.0516(12) Uani 1 16 d .
C2 C 0.5529(3) 0.1513(3) 0.8866(3) 0.0529(12) Uani 1 16 d .
C3 C 0.5944(4) 0.2185(3) 0.9318(3) 0.0581(13) Uani 1 16 d .
C4 C 0.5644(5) 0.2321(4) 1.0018(3) 0.0711(17) Uani 1 16 d .
C5 C 0.4925(5) 0.1819(5) 1.0312(4) 0.088(2) Uani 1 16 d .
C6 C 0.4499(5) 0.1159(5) 0.9898(4) 0.090(2) Uani 1 16 d .
C7 C 0.4787(4) 0.0994(4) 0.9174(3) 0.0670(15) Uani 1 16 d .
C8 C 0.4283(4) 0.0296(5) 0.8770(3) 0.0782(19) Uani 1 16 d .
C9 C 0.3853(5) -0.0647(6) 0.7757(4) 0.110(3) Uani 1 16 d .
C10 C 0.75 -0.25 0.6432(6) 0.069(3) Uani 1 4 d .
C11 C 0.75 -0.25 0.5650(8) 0.182(11) Uani 1 4 d .
H3 H 0.64309 0.25442 0.91398 0.0697 Uiso 1 16 calc R
H4 H 0.59384 0.27678 1.03018 0.0853 Uiso 1 16 calc R
H5 H 0.47304 0.19283 1.0785 0.1055 Uiso 1 16 calc R
H6 H 0.4014 0.08107 1.00929 0.1083 Uiso 1 16 calc R
H8 H 0.37861 0.00078 0.90025 0.0938 Uiso 1 16 calc R
H9A H 0.3597 -0.10707 0.81141 0.1316 Uiso 1 16 calc R
H9B H 0.33394 -0.0327 0.75229 0.1316 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(4) yes . .
N2 Mn1 C1 97.68(15) yes . .
N2 Mn1 C1 97.68(15) yes . 2_545
N2 Mn1 C1 97.68(15) yes . 3_645
N2 Mn1 C1 97.68(15) yes . 4_655
N4 Mn1 C1 82.32(15) yes . .
N4 Mn1 C1 82.32(15) yes . 2_545
N4 Mn1 C1 82.32(15) yes . 3_645
N4 Mn1 C1 82.32(15) yes . 4_655
C1 Mn1 C1 88.98(19) yes . 2_545
C1 Mn1 C1 164.6(2) yes . 3_645
C1 Mn1 C1 88.98(19) yes . 4_655
C1 Mn1 C1 88.98(19) yes 2_545 3_645
C1 Mn1 C1 164.6(2) yes 2_545 4_655
C1 Mn1 C1 88.98(19) yes 3_645 4_655
O1 Mn2 O1 96.09(15) yes . 16_546
O1 Mn2 N1 91.44(16) yes . .
O1 Mn2 N1 92.81(17) yes . 16_546
O1 Mn2 N3 91.84(17) yes . .
O1 Mn2 N3 171.81(17) yes . 16_546
O1 Mn2 N1 92.81(17) yes 16_546 .
O1 Mn2 N1 91.44(16) yes 16_546 16_546
O1 Mn2 N3 171.81(17) yes 16_546 .
O1 Mn2 N3 91.84(17) yes 16_546 16_546
N1 Mn2 N1 173.64(17) yes . 16_546
N1 Mn2 N3 89.02(18) yes . .
N1 Mn2 N3 86.12(18) yes . 16_546
N1 Mn2 N3 86.12(18) yes 16_546 .
N1 Mn2 N3 89.02(18) yes 16_546 16_546
N3 Mn2 N3 80.31(19) yes . 16_546
Mn2 O1 C2 129.0(3) yes . .
Mn2 N1 C1 160.3(5) yes . .
Mn2 N3 C8 126.0(4) yes . .
Mn2 N3 C9 113.8(4) yes . .
C8 N3 C9 120.1(5) yes . .
Mn1 N4 C10 180.000(6) yes . .
Mn1 C1 N1 178.2(5) yes . .
O1 C2 C3 119.5(4) yes . .
O1 C2 C7 124.4(5) yes . .
C3 C2 C7 116.1(5) yes . .
C2 C3 C4 121.5(5) yes . .
C3 C4 C5 122.2(6) yes . .
C4 C5 C6 118.9(6) yes . .
C5 C6 C7 120.9(6) yes . .
C2 C7 C6 120.6(5) yes . .
C2 C7 C8 122.3(5) yes . .
C6 C7 C8 117.1(5) yes . .
N3 C8 C7 125.9(6) yes . .
N3 C9 C9 110.4(6) yes . 16_546
N4 C10 C11 180.000 yes . .
C2 C3 H3 119.280 no . .
C4 C3 H3 119.266 no . .
C3 C4 H4 118.927 no . .
C5 C4 H4 118.921 no . .
C4 C5 H5 120.572 no . .
C6 C5 H5 120.575 no . .
C5 C6 H6 119.569 no . .
C7 C6 H6 119.558 no . .
N3 C8 H8 117.051 no . .
C7 C8 H8 117.040 no . .
N3 C9 H9A 109.575 no . .
N3 C9 H9B 109.572 no . .
C9 C9 H9A 109.567 no 16_546 .
C9 C9 H9B 109.561 no 16_546 .
H9A C9 H9B 108.121 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(8) yes .
Mn1 N4 2.307(11) yes .
Mn1 C1 2.006(5) yes .
Mn1 C1 2.006(5) yes 2_545
Mn1 C1 2.006(5) yes 3_645
Mn1 C1 2.006(5) yes 4_655
Mn2 O1 1.897(3) yes .
Mn2 O1 1.897(3) yes 16_546
Mn2 N1 2.308(5) yes .
Mn2 N1 2.308(5) yes 16_546
Mn2 N3 1.989(4) yes .
Mn2 N3 1.989(4) yes 16_546
O1 C2 1.318(6) yes .
N1 C1 1.143(7) yes .
N3 C8 1.283(8) yes .
N3 C9 1.471(9) yes .
N4 C10 1.090(16) yes .
C2 C3 1.408(7) yes .
C2 C7 1.419(8) yes .
C3 C4 1.376(8) yes .
C4 C5 1.370(9) yes .
C5 C6 1.362(10) yes .
C6 C7 1.418(9) yes .
C7 C8 1.444(9) yes .
C9 C9 1.389(11) yes 16_546
C10 C11 1.443(18) 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 3.148(5) no 2_545
Mn1 N1 3.148(5) no 3_645
Mn1 N1 3.148(5) no 4_655
Mn2 C1 3.406(5) no 16_546
Mn2 C2 2.912(5) no 16_546
Mn2 C7 3.330(6) no .
Mn2 C7 3.330(6) no 16_546
Mn2 C8 2.934(6) no 16_546
Mn2 C9 2.913(8) no 16_546
O1 C8 2.937(7) no .
N1 C9 3.449(9) no 16_546
N3 C2 2.959(7) no .
C2 C5 2.840(8) no .
C3 C6 2.760(9) no .
C4 C7 2.751(8) no .
C8 C9 3.497(10) no 16_546
N2 C11 2.880(17) no 5_655
C3 C4 3.551(8) no 12_647
C4 C3 3.551(8) no 10_567
C11 N2 2.880(17) no 5_654
Mn2 H9B 3.3157 no .
Mn2 H9B 3.3157 no 16_546
O1 H3 2.5347 no .
N1 H9B 3.1581 no 16_546
N3 H9A 3.1656 no 16_546
N3 H9B 2.7271 no 16_546
C1 H9B 3.3841 no 16_546
C2 H4 3.2579 no .
C2 H6 3.2979 no .
C2 H8 3.3164 no .
C3 H5 3.2395 no .
C4 H6 3.1932 no .
C5 H3 3.2303 no .
C6 H4 3.1883 no .
C6 H8 2.5512 no .
C7 H3 3.2452 no .
C7 H5 3.2621 no .
C8 H6 2.5800 no .
C8 H9A 2.5067 no .
C8 H9B 2.8152 no .
C9 H8 2.4850 no .
C11 H6 3.5341 no 16_546
H3 H4 2.2802 no .
H4 H5 2.2928 no .
H5 H6 2.2944 no .
H6 H8 2.3417 no .
H8 H9A 2.2713 no .
H8 H9B 2.8450 no .
H9A H9A 2.3643 no 16_546
H9A H9B 2.1180 no 16_546
H9B H9B 2.7096 no 16_546
O1 H4 3.4818 no 12_647
O1 H9A 3.1698 no 2_555
O1 H9B 3.1315 no 2_555
N1 H5 3.3746 no 9_657
N1 H5 3.2179 no 12_647
N1 H6 3.5461 no 9_657
N1 H9B 3.1714 no 13_556
N2 H5 3.3145 no 9_657
N2 H5 3.3145 no 10_557
N2 H5 3.3145 no 11_547
N2 H5 3.3145 no 12_647
N2 H6 3.5902 no 9_657
N2 H6 3.5902 no 10_557
N2 H6 3.5902 no 11_547
N2 H6 3.5902 no 12_647
C1 H5 3.1605 no 9_657
C1 H5 3.0402 no 12_647
C1 H6 3.5697 no 9_657
C1 H9B 3.3756 no 13_556
C2 H4 3.0032 no 12_647
C2 H8 3.3640 no 2_555
C2 H9A 3.3892 no 2_555
C3 H4 2.6679 no 12_647
C3 H8 2.7377 no 2_555
C3 H9A 3.0136 no 2_555
C4 H3 3.2889 no 12_647
C4 H4 3.0810 no 12_647
C4 H6 3.2082 no 2_555
C4 H8 2.9690 no 2_555
C5 H6 3.3480 no 2_555
C5 H8 3.4515 no 9_657
C6 H6 3.5433 no 9_657
C7 H6 3.3932 no 9_657
C8 H3 3.5846 no 4_555
C8 H5 3.5896 no 9_657
C8 H6 3.5934 no 9_657
C9 H3 3.3634 no 4_555
C11 H6 3.5341 no 13_556
C11 H6 3.5341 no 14_656
C11 H6 3.5341 no 15_646
H3 C4 3.2889 no 10_567
H3 C8 3.5846 no 2_555
H3 C9 3.3634 no 2_555
H3 H3 3.0730 no 3_655
H3 H4 3.0813 no 10_567
H3 H4 2.7753 no 12_647
H3 H8 2.7409 no 2_555
H3 H9A 2.4767 no 2_555
H3 H9B 3.5659 no 2_555
H4 O1 3.4818 no 10_567
H4 C2 3.0032 no 10_567
H4 C3 2.6679 no 10_567
H4 C4 3.0810 no 10_567
H4 H3 2.7753 no 10_567
H4 H3 3.0813 no 12_647
H4 H4 3.4048 no 10_567
H4 H4 3.4048 no 12_647
H4 H6 3.1080 no 2_555
H4 H8 3.1194 no 2_555
H5 N1 3.3746 no 9_657
H5 N1 3.2179 no 10_567
H5 N2 3.3145 no 9_657
H5 C1 3.1605 no 9_657
H5 C1 3.0402 no 10_567
H5 C8 3.5896 no 9_657
H5 H6 3.3473 no 2_555
H5 H8 3.5244 no 9_657
H5 H9A 3.3780 no 9_657
H5 H9B 3.3410 no 8_555
H6 N1 3.5461 no 9_657
H6 N2 3.5902 no 9_657
H6 C1 3.5697 no 9_657
H6 C4 3.2082 no 4_555
H6 C5 3.3480 no 4_555
H6 C6 3.5433 no 9_657
H6 C7 3.3932 no 9_657
H6 C8 3.5934 no 9_657
H6 C11 3.5341 no 13_456
H6 H4 3.1080 no 4_555
H6 H5 3.3473 no 4_555
H8 C2 3.3640 no 4_555
H8 C3 2.7377 no 4_555
H8 C4 2.9690 no 4_555
H8 C5 3.4515 no 9_657
H8 H3 2.7409 no 4_555
H8 H4 3.1194 no 4_555
H8 H5 3.5244 no 9_657
H9A O1 3.1698 no 4_555
H9A C2 3.3892 no 4_555
H9A C3 3.0136 no 4_555
H9A H3 2.4767 no 4_555
H9A H5 3.3780 no 9_657
H9B O1 3.1315 no 4_555
H9B N1 3.1714 no 13_456
H9B C1 3.3756 no 13_456
H9B H3 3.5659 no 4_555
H9B H5 3.3410 no 8_554
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 -173.4(3) no . 16_546 16_546
O1 Mn2 O1 C2 -173.4(3) no 16_546 . .
N1 Mn2 O1 C2 -80.4(3) no . . .
N1 Mn2 O1 C2 94.8(3) no 16_546 . .
O1 Mn2 N3 C8 -6.5(4) no . . .
O1 Mn2 N3 C9 172.3(3) no . . .
N3 Mn2 O1 C2 8.6(3) no . . .
N1 Mn2 O1 C2 94.8(3) no . 16_546 16_546
N1 Mn2 O1 C2 -80.4(3) no 16_546 16_546 16_546
O1 Mn2 N3 C8 -6.5(4) no 16_546 16_546 16_546
O1 Mn2 N3 C9 172.3(3) no 16_546 16_546 16_546
N3 Mn2 O1 C2 8.6(3) no 16_546 16_546 16_546
N1 Mn2 N3 C8 85.0(4) no . . .
N1 Mn2 N3 C9 -96.3(3) no . . .
N1 Mn2 N3 C8 -99.1(4) no . 16_546 16_546
N1 Mn2 N3 C9 79.6(3) no . 16_546 16_546
N1 Mn2 N3 C8 -99.1(4) no 16_546 . .
N1 Mn2 N3 C9 79.6(3) no 16_546 . .
N1 Mn2 N3 C8 85.0(4) no 16_546 16_546 16_546
N1 Mn2 N3 C9 -96.3(3) no 16_546 16_546 16_546
N3 Mn2 N3 C8 171.2(4) no . 16_546 16_546
N3 Mn2 N3 C9 -10.0(3) no . 16_546 16_546
N3 Mn2 N3 C8 171.2(4) no 16_546 . .
N3 Mn2 N3 C9 -10.0(3) no 16_546 . .
Mn2 O1 C2 C3 173.9(2) no . . .
Mn2 O1 C2 C7 -6.5(7) no . . .
Mn2 N3 C8 C7 2.2(9) no . . .
Mn2 N3 C9 C9 29.2(6) no . . 16_546
C8 N3 C9 C9 -151.9(5) no . . 16_546
C9 N3 C8 C7 -176.5(5) no . . .
O1 C2 C3 C4 180.0(4) no . . .
O1 C2 C7 C6 -179.8(4) no . . .
O1 C2 C7 C8 -0.9(8) no . . .
C3 C2 C7 C6 -0.3(7) no . . .
C3 C2 C7 C8 178.6(4) no . . .
C7 C2 C3 C4 0.3(7) no . . .
C2 C3 C4 C5 -0.5(8) no . . .
C3 C4 C5 C6 0.6(9) no . . .
C4 C5 C6 C7 -0.5(10) no . . .
C5 C6 C7 C2 0.4(9) no . . .
C5 C6 C7 C8 -178.6(6) no . . .
C2 C7 C8 N3 3.0(9) no . . .
C6 C7 C8 N3 -178.1(6) no . . .
N3 C9 C9 N3 -36.6(8) no . 16_546 16_546
