#------------------------------------------------------------------------------
#$Date: 2017-07-04 11:21:10 +0300 (Tue, 04 Jul 2017) $
#$Revision: 198367 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/59/4345902.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_4345902
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                   14.273(3)
_cell_length_b                   14.273(3)
_cell_length_c                   18.451(5)
_cell_measurement_reflns_used    9441
_cell_measurement_temperature    260
_cell_measurement_theta_max      30.80
_cell_measurement_theta_min      1.80
_cell_volume                     3758.8(15)
_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      260
_diffrn_detector_area_resol_mean 14.222
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11625
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_min         3.377
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.047
_exptl_absorpt_correction_T_max  0.811
_exptl_absorpt_correction_T_min  0.597
_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             1732.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2165
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0739
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0535P)²+5.2176P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.1588
_reflns_number_gt                1866
_reflns_number_total             2165
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic7b00282_si_012.cif
_cod_data_source_block           Ohtani9
_cod_original_cell_volume        3758.5(15)
_cod_database_code               4345902
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 0.32970(6) 0.0295(3) Uani 1 4 d .
Mn2 Mn 0.95030(4) 0.04970(4) 0.25 0.0341(3) Uani 1 8 d .
O1 O 0.9177(2) 0.14207(19) 0.31938(15) 0.0426(7) Uani 1 16 d .
N1 N 0.8547(3) -0.0590(3) 0.3050(2) 0.0538(10) Uani 1 16 d .
N2 N 0.75 -0.25 0.4122(4) 0.0460(17) Uani 1 4 d .
N3 N 1.0565(3) 0.0055(3) 0.31110(19) 0.0463(9) Uani 1 16 d .
N4 N 0.75 -0.25 0.2055(4) 0.070(3) Uani 1 4 d .
C1 C 0.8159(3) -0.1282(3) 0.3152(2) 0.0387(9) Uani 1 16 d .
C2 C 0.9473(3) 0.1520(3) 0.3868(2) 0.0412(9) Uani 1 16 d .
C3 C 0.9050(3) 0.2183(3) 0.4323(2) 0.0453(10) Uani 1 16 d .
C4 C 0.9338(4) 0.2319(3) 0.5022(3) 0.0549(12) Uani 1 16 d .
C5 C 1.0069(4) 0.1809(4) 0.5319(3) 0.0668(15) Uani 1 16 d .
C6 C 1.0502(4) 0.1147(4) 0.4901(3) 0.0648(14) Uani 1 16 d .
C7 C 1.0223(3) 0.0990(3) 0.4174(3) 0.0505(11) Uani 1 16 d .
C8 C 1.0739(4) 0.0308(4) 0.3768(3) 0.0580(13) Uani 1 16 d .
C9 C 1.1186(4) -0.0612(4) 0.2741(3) 0.0706(16) Uani 1 16 d .
C10 C 0.75 -0.25 0.1470(5) 0.052(2) Uani 1 4 d .
C11 C 0.75 -0.25 0.0674(6) 0.123(6) Uani 1 4 d .
H3 H 0.85577 0.25415 0.41436 0.0543 Uiso 1 16 calc R
H4 H 0.90352 0.27645 0.53056 0.0659 Uiso 1 16 calc R
H5 H 1.02618 0.19143 0.57933 0.0801 Uiso 1 16 calc R
H6 H 1.09873 0.07937 0.50973 0.0777 Uiso 1 16 calc R
H8 H 1.12435 0.00222 0.39989 0.0696 Uiso 1 16 calc R
H9A H 1.16573 -0.02776 0.24645 0.0847 Uiso 1 16 calc R
H9B H 1.15014 -0.10055 0.30937 0.0847 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(3) yes . .
N2 Mn1 C1 97.68(12) yes . .
N2 Mn1 C1 97.68(12) yes . 2_545
N2 Mn1 C1 97.68(12) yes . 3_645
N2 Mn1 C1 97.68(12) yes . 4_655
N4 Mn1 C1 82.32(12) yes . .
N4 Mn1 C1 82.32(12) yes . 2_545
N4 Mn1 C1 82.32(12) yes . 3_645
N4 Mn1 C1 82.32(12) yes . 4_655
C1 Mn1 C1 88.98(17) yes . 2_545
C1 Mn1 C1 164.64(17) yes . 3_645
C1 Mn1 C1 88.98(17) yes . 4_655
C1 Mn1 C1 88.98(17) yes 2_545 3_645
C1 Mn1 C1 164.64(17) yes 2_545 4_655
C1 Mn1 C1 88.98(17) yes 3_645 4_655
O1 Mn2 O1 96.56(12) yes . 14_665
O1 Mn2 N1 91.44(13) yes . .
O1 Mn2 N1 92.93(13) yes . 14_665
O1 Mn2 N3 91.44(14) yes . .
O1 Mn2 N3 171.63(13) yes . 14_665
O1 Mn2 N1 92.93(13) yes 14_665 .
O1 Mn2 N1 91.44(13) yes 14_665 14_665
O1 Mn2 N3 171.63(13) yes 14_665 .
O1 Mn2 N3 91.44(14) yes 14_665 14_665
N1 Mn2 N1 173.43(14) yes . 14_665
N1 Mn2 N3 89.32(15) yes . .
N1 Mn2 N3 85.67(15) yes . 14_665
N1 Mn2 N3 85.67(15) yes 14_665 .
N1 Mn2 N3 89.32(15) yes 14_665 14_665
N3 Mn2 N3 80.69(15) yes . 14_665
Mn2 O1 C2 129.2(3) yes . .
Mn2 N1 C1 159.7(4) yes . .
Mn2 N3 C8 126.2(3) yes . .
Mn2 N3 C9 113.7(3) yes . .
C8 N3 C9 120.1(4) yes . .
Mn1 N4 C10 180.000(5) yes . .
Mn1 C1 N1 178.1(4) yes . .
O1 C2 C3 119.9(4) yes . .
O1 C2 C7 123.7(4) yes . .
C3 C2 C7 116.4(4) yes . .
C2 C3 C4 122.1(4) yes . .
C3 C4 C5 121.6(4) yes . .
C4 C5 C6 118.8(5) yes . .
C5 C6 C7 121.1(5) yes . .
C2 C7 C6 120.1(4) yes . .
C2 C7 C8 122.7(4) yes . .
C6 C7 C8 117.2(4) yes . .
N3 C8 C7 125.6(5) yes . .
N3 C9 C9 107.9(4) yes . 14_665
N4 C10 C11 180.000 yes . .
C2 C3 H3 118.962 no . .
C4 C3 H3 118.976 no . .
C3 C4 H4 119.177 no . .
C5 C4 H4 119.191 no . .
C4 C5 H5 120.616 no . .
C6 C5 H5 120.624 no . .
C5 C6 H6 119.465 no . .
C7 C6 H6 119.473 no . .
N3 C8 H8 117.197 no . .
C7 C8 H8 117.195 no . .
N3 C9 H9A 110.114 no . .
N3 C9 H9B 110.120 no . .
C9 C9 H9A 110.109 no 14_665 .
C9 C9 H9B 110.117 no 14_665 .
H9A C9 H9B 108.433 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 1.522(7) yes .
Mn1 N4 2.292(7) yes .
Mn1 C1 1.995(4) yes .
Mn1 C1 1.995(4) yes 2_545
Mn1 C1 1.995(4) yes 3_645
Mn1 C1 1.995(4) yes 4_655
Mn2 O1 1.896(3) yes .
Mn2 O1 1.896(3) yes 14_665
Mn2 N1 2.302(4) yes .
Mn2 N1 2.302(4) yes 14_665
Mn2 N3 1.992(4) yes .
Mn2 N3 1.992(4) yes 14_665
O1 C2 1.322(5) yes .
N1 C1 1.148(6) yes .
N3 C8 1.289(6) yes .
N3 C9 1.469(7) yes .
N4 C10 1.079(12) yes .
C2 C3 1.401(6) yes .
C2 C7 1.427(6) yes .
C3 C4 1.368(7) yes .
C4 C5 1.385(7) yes .
C5 C6 1.366(8) yes .
C6 C7 1.418(7) yes .
C7 C8 1.433(7) yes .
C9 C9 1.461(8) yes 14_665
C10 C11 1.469(14) 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 3.142(4) no 2_545
Mn1 N1 3.142(4) no 3_645
Mn1 N1 3.142(4) no 4_655
Mn2 C1 3.402(4) no 14_665
Mn2 C2 2.916(4) no 14_665
Mn2 C7 3.330(5) no .
Mn2 C7 3.330(5) no 14_665
Mn2 C8 2.943(5) no 14_665
Mn2 C9 2.911(5) no 14_665
O1 C8 2.936(6) no .
N1 C9 3.398(7) no 14_665
N3 C2 2.958(6) no .
C2 C5 2.838(7) no .
C3 C6 2.760(7) no .
C4 C7 2.764(7) no .
C8 C9 3.512(7) no 14_665
O1 C9 3.529(6) no 4_665
N2 C11 2.864(13) no 5_655
C3 C4 3.504(7) no 10_566
C4 C3 3.504(7) no 12_646
C6 C6 3.592(8) no 9_756
C9 O1 3.529(6) no 2_645
C11 N2 2.864(13) no 5_654
Mn2 H9A 3.2681 no .
Mn2 H9A 3.2681 no 14_665
O1 H3 2.5319 no .
N1 H9A 3.0538 no 14_665
N3 H9A 2.6962 no 14_665
N3 H9B 3.2048 no 14_665
C1 H9A 3.2744 no 14_665
C2 H4 3.2527 no .
C2 H6 3.2997 no .
C2 H8 3.3185 no .
C3 H5 3.2402 no .
C4 H6 3.2090 no .
C5 H3 3.2326 no .
C6 H4 3.2046 no .
C6 H8 2.5433 no .
C7 H3 3.2488 no .
C7 H5 3.2667 no .
C8 H6 2.5728 no .
C8 H9A 2.8638 no .
C8 H9B 2.4989 no .
C9 H8 2.4920 no .
C11 H6 3.5521 no 14_665
H3 H4 2.2721 no .
H4 H5 2.3124 no .
H5 H6 2.2977 no .
H6 H8 2.3353 no .
H8 H9A 2.9235 no .
H8 H9B 2.2531 no .
H9A H9A 2.7879 no 14_665
H9A H9B 2.2309 no 14_665
H9B H9B 2.4087 no 14_665
O1 H4 3.4858 no 10_566
O1 H9A 3.1532 no 4_665
O1 H9B 2.9828 no 4_665
N1 H5 3.3192 no 9_756
N1 H5 3.1938 no 10_566
N1 H6 3.4940 no 9_756
N1 H9A 3.1158 no 13_455
N2 H5 3.3058 no 9_756
N2 H5 3.3058 no 10_566
N2 H5 3.3058 no 11_446
N2 H5 3.3058 no 12_636
N2 H6 3.5591 no 9_756
N2 H6 3.5591 no 10_566
N2 H6 3.5591 no 11_446
N2 H6 3.5591 no 12_636
C1 H5 3.1104 no 9_756
C1 H5 3.0104 no 10_566
C1 H6 3.5209 no 9_756
C1 H9A 3.2937 no 13_455
C2 H4 2.9834 no 10_566
C2 H8 3.2955 no 4_665
C2 H9B 3.2377 no 4_665
C3 H4 2.6187 no 10_566
C3 H8 2.7070 no 4_665
C3 H9B 2.9456 no 4_665
C4 H3 3.2414 no 10_566
C4 H3 3.5625 no 12_646
C4 H4 3.0236 no 10_566
C4 H6 3.1910 no 4_665
C4 H8 2.9548 no 4_665
C5 H6 3.3367 no 4_665
C5 H8 3.4528 no 9_756
C6 H6 3.4911 no 9_756
C7 H6 3.3574 no 9_756
C8 H3 3.5691 no 2_645
C8 H5 3.5711 no 9_756
C8 H6 3.5950 no 9_756
C9 H3 3.3759 no 2_645
C11 H6 3.5521 no 13_455
C11 H6 3.5521 no 15_745
C11 H6 3.5521 no 16_535
H3 C4 3.5625 no 10_566
H3 C4 3.2414 no 12_646
H3 C8 3.5691 no 4_665
H3 C9 3.3759 no 4_665
H3 H3 3.0215 no 3_655
H3 H4 2.7164 no 10_566
H3 H4 3.0231 no 12_646
H3 H8 2.7290 no 4_665
H3 H9B 2.4510 no 4_665
H4 O1 3.4858 no 12_646
H4 C2 2.9834 no 12_646
H4 C3 2.6187 no 12_646
H4 C4 3.0237 no 12_646
H4 H3 3.0231 no 10_566
H4 H3 2.7164 no 12_646
H4 H4 3.3405 no 10_566
H4 H4 3.3405 no 12_646
H4 H6 3.1017 no 4_665
H4 H8 3.1308 no 4_665
H5 N1 3.3192 no 9_756
H5 N1 3.1938 no 12_646
H5 N2 3.3058 no 9_756
H5 C1 3.1104 no 9_756
H5 C1 3.0104 no 12_646
H5 C8 3.5711 no 9_756
H5 H6 3.3459 no 4_665
H5 H8 3.5216 no 9_756
H5 H9A 3.1992 no 6_645
H5 H9B 3.4975 no 9_756
H6 N1 3.4940 no 9_756
H6 N2 3.5591 no 9_756
H6 C1 3.5209 no 9_756
H6 C4 3.1910 no 2_645
H6 C5 3.3367 no 2_645
H6 C6 3.4911 no 9_756
H6 C7 3.3574 no 9_756
H6 C8 3.5950 no 9_756
H6 C11 3.5521 no 13_555
H6 H4 3.1017 no 2_645
H6 H5 3.3459 no 2_645
H8 C2 3.2955 no 2_645
H8 C3 2.7070 no 2_645
H8 C4 2.9548 no 2_645
H8 C5 3.4528 no 9_756
H8 H3 2.7290 no 2_645
H8 H4 3.1308 no 2_645
H8 H5 3.5216 no 9_756
H9A O1 3.1532 no 2_645
H9A N1 3.1158 no 13_555
H9A C1 3.2937 no 13_555
H9A H5 3.1992 no 6_644
H9B O1 2.9828 no 2_645
H9B C2 3.2377 no 2_645
H9B C3 2.9456 no 2_645
H9B H3 2.4510 no 2_645
H9B H5 3.4975 no 9_756
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 170.5(2) no . 14_665 14_665
O1 Mn2 O1 C2 170.5(2) no 14_665 . .
O1 Mn2 N1 C1 176.6(8) no . . .
N1 Mn2 O1 C2 77.4(2) no . . .
O1 Mn2 N1 C1 79.9(8) no . 14_665 14_665
N1 Mn2 O1 C2 -97.7(2) no 14_665 . .
O1 Mn2 N3 C8 8.9(3) no . . .
O1 Mn2 N3 C9 -170.4(2) no . . .
N3 Mn2 O1 C2 -11.9(3) no . . .
O1 Mn2 N1 C1 79.9(8) no 14_665 . .
N1 Mn2 O1 C2 -97.7(2) no . 14_665 14_665
O1 Mn2 N1 C1 176.6(8) no 14_665 14_665 14_665
N1 Mn2 O1 C2 77.4(2) no 14_665 14_665 14_665
O1 Mn2 N3 C8 8.9(3) no 14_665 14_665 14_665
O1 Mn2 N3 C9 -170.4(2) no 14_665 14_665 14_665
N3 Mn2 O1 C2 -11.9(3) no 14_665 14_665 14_665
N1 Mn2 N3 C8 -82.5(3) no . . .
N1 Mn2 N3 C9 98.2(2) no . . .
N3 Mn2 N1 C1 -92.0(8) no . . .
N1 Mn2 N3 C8 101.8(3) no . 14_665 14_665
N1 Mn2 N3 C9 -77.6(2) no . 14_665 14_665
N3 Mn2 N1 C1 -11.3(8) no 14_665 . .
N1 Mn2 N3 C8 101.8(3) no 14_665 . .
N1 Mn2 N3 C9 -77.6(2) no 14_665 . .
N3 Mn2 N1 C1 -11.3(8) no . 14_665 14_665
N1 Mn2 N3 C8 -82.5(3) no 14_665 14_665 14_665
N1 Mn2 N3 C9 98.2(2) no 14_665 14_665 14_665
N3 Mn2 N1 C1 -92.0(8) no 14_665 14_665 14_665
N3 Mn2 N3 C8 -168.2(3) no . 14_665 14_665
N3 Mn2 N3 C9 12.5(2) no . 14_665 14_665
N3 Mn2 N3 C8 -168.2(3) no 14_665 . .
N3 Mn2 N3 C9 12.5(2) no 14_665 . .
Mn2 O1 C2 C3 -171.6(2) no . . .
Mn2 O1 C2 C7 9.0(5) no . . .
Mn2 N3 C8 C7 -3.0(7) no . . .
Mn2 N3 C9 C9 -34.5(4) no . . 14_665
C8 N3 C9 C9 146.1(4) no . . 14_665
C9 N3 C8 C7 176.2(4) no . . .
O1 C2 C3 C4 -179.3(3) no . . .
O1 C2 C7 C6 179.5(3) no . . .
O1 C2 C7 C8 1.3(6) no . . .
C3 C2 C7 C6 0.0(6) no . . .
C3 C2 C7 C8 -178.1(4) no . . .
C7 C2 C3 C4 0.1(6) no . . .
C2 C3 C4 C5 0.3(7) no . . .
C3 C4 C5 C6 -0.8(7) no . . .
C4 C5 C6 C7 1.0(8) no . . .
C5 C6 C7 C2 -0.6(7) no . . .
C5 C6 C7 C8 177.7(4) no . . .
C2 C7 C8 N3 -4.1(8) no . . .
C6 C7 C8 N3 177.7(4) no . . .
N3 C9 C9 N3 43.0(5) no . 14_665 14_665
