#------------------------------------------------------------------------------
#$Date: 2019-11-23 00:51:38 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231705 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/62/4346276.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_4346276
loop_
_publ_author_name
'Takahashi, Kiyonori'
'Hoshino, Norihisa'
'Takeda, Takashi'
'Noro, Shin-Ichiro'
'Nakamura, Takayoshi'
'Takeda, Sadamu'
'Akutagawa, Tomoyuki'
_publ_section_title
;
 Structural flexibilities and gas adsorption properties of one-dimensional
 copper(II) polymers with paddle-wheel units by modification of benzoate
 ligands.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9423
_journal_page_last               9431
_journal_paper_doi               10.1021/acs.inorgchem.5b01168
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C16 H10 Cl2 Cu N O4'
_chemical_formula_sum            'C16 H10 Cl2 Cu N O4'
_chemical_formula_weight         414.71
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-10-27
_audit_creation_method           'by CrystalStructure 4.0'
_cell_angle_alpha                90.0000
_cell_angle_beta                 122.3890(17)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   16.4051(6)
_cell_length_b                   9.7641(3)
_cell_length_c                   12.2367(4)
_cell_measurement_reflns_used    3343
_cell_measurement_temperature    110
_cell_measurement_theta_max      67.92
_cell_measurement_theta_min      4.28
_cell_volume                     1655.16(10)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5894
_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.23
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.023
_exptl_absorpt_correction_T_max  0.605
_exptl_absorpt_correction_T_min  0.437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.210
_refine_diff_density_min         -1.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1590
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.1038
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1942P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3324
_reflns_number_gt                954
_reflns_number_total             1590
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic5b01168_si_002.cif
_cod_data_source_block           Crystal1
_cod_original_cell_volume        1655.15(10)
_cod_database_code               4346276
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,-Z
3 -X,-Y,-Z
4 +X,-Y,+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.0000 0.36575(15) 0.0000 0.0489(7) Uani 1.0 4 d .
Cl1 Cl 0.1627(2) 0.5000 0.7868(3) 0.0599(10) Uani 1.0 4 d .
Cl2 Cl 0.6054(2) 0.5000 0.3556(3) 0.0596(10) Uani 1.0 4 d .
O1 O 0.0533(5) 0.3848(5) 0.1870(7) 0.0527(16) Uani 1.0 8 d .
O2 O 0.1317(5) 0.3845(6) 0.0395(6) 0.0508(16) Uani 1.0 8 d .
N1 N 0.0000 0.1409(8) 0.0000 0.045(3) Uani 1.0 4 d .
C1 C 0.0693(9) 0.5000 0.2447(14) 0.055(4) Uani 1.0 4 d .
C2 C 0.1034(9) 0.5000 0.3829(13) 0.048(3) Uani 1.0 4 d .
C3 C 0.1190(8) 0.3774(8) 0.4503(11) 0.060(3) Uani 1.0 8 d .
C4 C 0.1381(8) 0.3773(9) 0.5732(10) 0.058(3) Uani 1.0 8 d .
C5 C 0.1452(8) 0.5000 0.6350(13) 0.053(3) Uani 1.0 4 d .
C6 C 0.1749(9) 0.5000 0.0626(12) 0.048(3) Uani 1.0 4 d .
C7 C 0.2813(9) 0.5000 0.1208(12) 0.050(3) Uani 1.0 4 d .
C8 C 0.3307(7) 0.3767(8) 0.1534(9) 0.051(2) Uani 1.0 8 d .
C9 C 0.4303(7) 0.3748(8) 0.2225(9) 0.054(3) Uani 1.0 8 d .
C10 C 0.4799(10) 0.5000 0.2611(14) 0.060(4) Uani 1.0 4 d .
C11 C 0.0828(6) 0.0705(9) 0.0637(9) 0.052(2) Uani 1.0 8 d .
H3 H 0.1163 0.2947 0.4107 0.0714 Uiso 1.0 8 calc R
H4 H 0.1463 0.2948 0.6158 0.0698 Uiso 1.0 8 calc R
H8 H 0.2965 0.2947 0.1286 0.0610 Uiso 1.0 8 calc R
H9 H 0.4638 0.2924 0.2429 0.0644 Uiso 1.0 8 calc R
H11 H 0.1411 0.1175 0.1086 0.0622 Uiso 1.0 8 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 0.0181 0.0091
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu -1.9646 0.5888
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.3639 0.7018
;
International Tables for Crystallography
(1992, 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
Cu1 Cu1 O1 84.60(16) yes 3_565 .
Cu1 Cu1 O1 84.60(16) yes 3_565 2_555
Cu1 Cu1 O2 84.62(16) yes 3_565 .
Cu1 Cu1 O2 84.62(16) yes 3_565 2_555
Cu1 Cu1 N1 180.000 yes 3_565 .
O1 Cu1 O1 169.2(3) yes . 2_555
O1 Cu1 O2 87.7(3) yes . .
O1 Cu1 O2 91.3(3) yes . 2_555
O1 Cu1 N1 95.40(16) yes . .
O1 Cu1 O2 91.3(3) yes 2_555 .
O1 Cu1 O2 87.7(3) yes 2_555 2_555
O1 Cu1 N1 95.40(16) yes 2_555 .
O2 Cu1 O2 169.2(3) yes . 2_555
O2 Cu1 N1 95.38(16) yes . .
O2 Cu1 N1 95.38(16) yes 2_555 .
Cu1 O1 C1 123.7(8) yes . .
Cu1 O2 C6 123.0(8) yes . .
Cu1 N1 C11 120.9(5) yes . .
Cu1 N1 C11 120.9(5) yes . 2_555
C11 N1 C11 118.2(8) yes . 2_555
O1 C1 O1 123.3(14) yes . 4_565
O1 C1 C2 118.3(8) yes . .
O1 C1 C2 118.3(8) yes 4_565 .
C1 C2 C3 121.0(7) yes . .
C1 C2 C3 121.0(7) yes . 4_565
C3 C2 C3 117.9(13) yes . 4_565
C2 C3 C4 120.8(10) yes . .
C3 C4 C5 120.3(10) yes . .
Cl1 C5 C4 120.3(8) yes . .
Cl1 C5 C4 120.3(8) yes . 4_565
C4 C5 C4 119.3(14) yes . 4_565
O2 C6 O2 123.5(12) yes . 4_565
O2 C6 C7 118.2(6) yes . .
O2 C6 C7 118.2(6) yes 4_565 .
C6 C7 C8 119.5(7) yes . .
C6 C7 C8 119.5(7) yes . 4_565
C8 C7 C8 120.8(11) yes . 4_565
C7 C8 C9 120.4(8) yes . .
C8 C9 C10 118.5(9) yes . .
Cl2 C10 C9 119.3(6) yes . .
Cl2 C10 C9 119.3(6) yes . 4_565
C9 C10 C9 121.3(11) yes . 4_565
N1 C11 C11 120.9(8) yes . 4_555
C2 C3 H3 119.587 no . .
C4 C3 H3 119.569 no . .
C3 C4 H4 119.869 no . .
C5 C4 H4 119.847 no . .
C7 C8 H8 119.829 no . .
C9 C8 H8 119.806 no . .
C8 C9 H9 120.741 no . .
C10 C9 H9 120.754 no . .
N1 C11 H11 119.540 no . .
C11 C11 H11 119.539 no 4_555 .
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
Cu1 Cu1 2.622(2) yes 3_565
Cu1 O1 1.973(8) yes .
Cu1 O1 1.973(8) yes 2_555
Cu1 O2 1.954(8) yes .
Cu1 O2 1.954(8) yes 2_555
Cu1 N1 2.195(8) yes .
Cl1 C5 1.721(17) yes .
Cl2 C10 1.739(14) yes .
O1 C1 1.278(10) yes .
O2 C6 1.280(9) yes .
N1 C11 1.338(9) yes .
N1 C11 1.338(9) yes 2_555
C1 C2 1.47(3) yes .
C2 C3 1.398(13) yes .
C2 C3 1.398(13) yes 4_565
C3 C4 1.362(18) yes .
C4 C5 1.388(13) yes .
C6 C7 1.49(2) yes .
C7 C8 1.385(11) yes .
C7 C8 1.385(11) yes 4_565
C8 C9 1.381(14) yes .
C9 C10 1.403(11) yes .
C11 C11 1.377(12) yes 4_555
C3 H3 0.930 no .
C4 H4 0.930 no .
C8 H8 0.930 no .
C9 H9 0.930 no .
C11 H11 0.930 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
Cu1 C1 2.886(15) no 2_555
Cu1 C6 2.861(14) no 2_555
O1 O2 3.532(11) no 4_565
O1 C3 2.797(15) no .
O1 C6 3.29(2) no .
O1 C6 3.516(12) no 2_555
O1 C11 3.565(12) no .
O2 C1 3.37(2) no .
O2 C1 3.458(12) no 2_555
O2 C8 2.779(12) no .
O2 C11 3.223(11) no .
C1 C6 3.48(3) no .
C2 C4 2.400(18) no 4_565
C2 C5 2.78(3) no .
C3 C4 2.755(14) no 4_565
C7 C9 2.400(15) no 4_565
C7 C10 2.751(19) no .
C8 C9 2.792(12) no 4_565
Cl1 O2 3.574(9) no 1_556
Cl1 O2 3.574(9) no 4_566
Cl1 C6 3.272(17) no 1_556
Cl1 C7 3.460(14) no 1_556
Cl2 C11 3.457(12) no 5_555
Cl2 C11 3.457(12) no 8_555
O1 C9 3.409(13) no 8_455
O2 Cl1 3.574(9) no 1_554
N1 N1 2.752(11) no 3_555
N1 C9 3.475(14) no 7_555
N1 C9 3.475(14) no 8_455
N1 C11 2.362(11) no 3_555
C6 Cl1 3.272(17) no 1_554
C7 Cl1 3.460(14) no 1_554
C9 O1 3.409(13) no 8_555
C9 N1 3.475(14) no 7_555
C9 C11 3.433(17) no 7_555
C10 C11 3.60(2) no 6_555
C10 C11 3.60(2) no 7_555
C11 Cl2 3.457(12) no 5_445
C11 N1 2.362(11) no 3_555
C11 C9 3.433(17) no 7_555
C11 C10 3.60(2) no 6_545
C11 C11 2.677(12) no 3_555
Cu1 H11 3.1157 no .
Cu1 H11 3.1157 no 2_555
Cl1 H4 2.8042 no .
Cl1 H4 2.8042 no 4_565
Cl2 H9 2.8239 no .
Cl2 H9 2.8239 no 4_565
O1 H3 2.5104 no .
O1 H11 3.3603 no .
O2 H8 2.4713 no .
O2 H11 2.7198 no .
N1 H11 1.9703 no 2_555
N1 H11 3.1926 no 4_555
C1 H3 2.6574 no .
C1 H3 2.6574 no 4_565
C2 H3 2.0253 no 4_565
C2 H4 3.2379 no .
C2 H4 3.2379 no 4_565
C3 H3 3.2354 no 4_565
C4 H4 3.2350 no 4_565
C5 H3 3.2221 no .
C5 H3 3.2221 no 4_565
C5 H4 2.0188 no 4_565
C6 H8 2.6316 no .
C6 H8 2.6316 no 4_565
C7 H8 2.0163 no 4_565
C7 H9 3.2428 no .
C7 H9 3.2428 no 4_565
C8 H8 3.2437 no 4_565
C9 H9 3.2830 no 4_565
C10 H8 3.2363 no .
C10 H8 3.2363 no 4_565
C10 H9 2.0411 no 4_565
C11 H11 3.1384 no 2_555
H3 H4 2.2840 no .
H8 H9 2.3191 no .
H8 H11 2.9803 no .
H11 H11 2.2936 no 4_555
Cl1 H8 3.0091 no 6_556
Cl1 H8 3.0091 no 7_556
Cl1 H9 3.4324 no 6_556
Cl1 H9 3.4324 no 7_556
Cl1 H11 2.9829 no 6_556
Cl1 H11 2.9829 no 7_556
Cl2 H3 2.9389 no 5_555
Cl2 H3 2.9389 no 8_555
Cl2 H11 3.5629 no 5_555
Cl2 H11 3.5629 no 8_555
O1 H9 2.5864 no 8_455
O2 H8 3.3578 no 7_555
O2 H9 3.4031 no 7_555
N1 H9 3.3916 no 7_555
N1 H9 3.3916 no 8_455
N1 H11 3.1926 no 3_555
C1 H9 3.3322 no 5_455
C1 H9 3.3322 no 8_455
C2 H9 3.4820 no 5_455
C2 H9 3.4820 no 8_455
C3 H9 2.9570 no 8_455
C5 H11 3.4155 no 6_556
C5 H11 3.4155 no 7_556
C8 H4 3.1267 no 7_556
C8 H8 3.3689 no 7_555
C8 H11 3.4763 no 7_555
C9 H3 3.1336 no 8_555
C9 H4 3.3022 no 7_556
C9 H11 3.5641 no 7_555
C10 H3 3.4995 no 5_555
C10 H3 3.4995 no 8_555
H3 Cl2 2.9389 no 5_445
H3 C9 3.1336 no 8_455
H3 C10 3.4995 no 5_445
H3 H9 2.3853 no 8_455
H4 C8 3.1267 no 7_556
H4 C9 3.3022 no 7_556
H4 H8 2.8773 no 7_556
H4 H9 3.2132 no 7_556
H4 H11 3.4159 no 7_556
H8 Cl1 3.0091 no 6_546
H8 O2 3.3578 no 7_555
H8 C8 3.3689 no 7_555
H8 H4 2.8773 no 7_556
H8 H8 2.8025 no 7_555
H9 Cl1 3.4324 no 6_546
H9 O1 2.5864 no 8_555
H9 O2 3.4031 no 7_555
H9 N1 3.3916 no 7_555
H9 C1 3.3322 no 5_545
H9 C2 3.4820 no 5_545
H9 C3 2.9570 no 8_555
H9 H3 2.3853 no 8_555
H9 H4 3.2132 no 7_556
H11 Cl1 2.9829 no 6_546
H11 Cl2 3.5629 no 5_445
H11 N1 3.1926 no 3_555
H11 C5 3.4155 no 6_546
H11 C8 3.4763 no 7_555
H11 C9 3.5641 no 7_555
H11 H4 3.4159 no 7_556
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
Cu1 Cu1 O1 C1 0.4(6) no 3_565 . .
O1 Cu1 Cu1 O1 180(226800) no . 3_565 3_565
O1 Cu1 Cu1 O1 0.0(3) no . 3_565 4_565
O1 Cu1 Cu1 O2 -91.8(3) no . 3_565 3_565
O1 Cu1 Cu1 O2 88.2(3) no . 3_565 4_565
Cu1 Cu1 O1 C1 0.4(6) no 3_565 2_555 2_555
O1 Cu1 Cu1 O1 0.0(3) no 2_555 3_565 3_565
O1 Cu1 Cu1 O1 180(226800) no 2_555 3_565 4_565
O1 Cu1 Cu1 O2 88.2(3) no 2_555 3_565 3_565
O1 Cu1 Cu1 O2 -91.8(3) no 2_555 3_565 4_565
Cu1 Cu1 O2 C6 6.2(5) no 3_565 . .
O2 Cu1 Cu1 O1 91.8(2) no . 3_565 3_565
O2 Cu1 Cu1 O1 -88.2(2) no . 3_565 4_565
O2 Cu1 Cu1 O2 180(212400) no . 3_565 3_565
O2 Cu1 Cu1 O2 0.0(2) no . 3_565 4_565
Cu1 Cu1 O2 C6 6.2(5) no 3_565 2_555 2_555
O2 Cu1 Cu1 O1 -88.2(2) no 2_555 3_565 3_565
O2 Cu1 Cu1 O1 91.8(2) no 2_555 3_565 4_565
O2 Cu1 Cu1 O2 0.0(2) no 2_555 3_565 3_565
O2 Cu1 Cu1 O2 180(212400) no 2_555 3_565 4_565
O1 Cu1 O2 C6 -78.6(6) no . . .
O2 Cu1 O1 C1 85.2(6) no . . .
O1 Cu1 O2 C6 90.7(6) no . 2_555 2_555
O2 Cu1 O1 C1 -84.1(6) no 2_555 . .
O1 Cu1 N1 C11 -65.3(3) no . . .
O1 Cu1 N1 C11 114.7(3) no . . 2_555
N1 Cu1 O1 C1 -179.6(6) no . . .
O1 Cu1 O2 C6 90.7(6) no 2_555 . .
O2 Cu1 O1 C1 -84.1(6) no . 2_555 2_555
O1 Cu1 O2 C6 -78.6(6) no 2_555 2_555 2_555
O2 Cu1 O1 C1 85.2(6) no 2_555 2_555 2_555
O1 Cu1 N1 C11 114.7(3) no 2_555 . .
O1 Cu1 N1 C11 -65.3(3) no 2_555 . 2_555
N1 Cu1 O1 C1 -179.6(6) no . 2_555 2_555
O2 Cu1 N1 C11 22.9(2) no . . .
O2 Cu1 N1 C11 -157.1(2) no . . 2_555
N1 Cu1 O2 C6 -173.8(5) no . . .
O2 Cu1 N1 C11 -157.1(2) no 2_555 . .
O2 Cu1 N1 C11 22.9(2) no 2_555 . 2_555
N1 Cu1 O2 C6 -173.8(5) no . 2_555 2_555
Cu1 O1 C1 O1 -1(2) no . . 4_565
Cu1 O1 C1 C2 176.2(7) no . . .
Cu1 O2 C6 O2 -13.2(19) no . . 4_565
Cu1 O2 C6 C7 166.1(8) no . . .
Cu1 N1 C11 C11 180(313200) no . . 4_555
Cu1 N1 C11 C11 180(313200) no . 2_555 3_555
C11 N1 C11 C11 0.0(13) no . 2_555 3_555
C11 N1 C11 C11 0.0(13) no 2_555 . 4_555
O1 C1 C2 C3 1(2) no . . .
O1 C1 C2 C3 -177.8(12) no . . 4_565
O1 C1 C2 C3 177.8(12) no 4_565 . .
O1 C1 C2 C3 -1(2) no 4_565 . 4_565
C1 C2 C3 C4 -171.2(12) no . . .
C1 C2 C3 C4 171.2(12) no . 4_565 4_565
C3 C2 C3 C4 -7.3(19) no . 4_565 4_565
C3 C2 C3 C4 7.3(19) no 4_565 . .
C2 C3 C4 C5 -1.9(17) no . . .
C3 C4 C5 Cl1 176.4(10) no . . .
C3 C4 C5 C4 -3.6(17) no . . 4_565
O2 C6 C7 C8 -3(2) no . . .
O2 C6 C7 C8 -176.4(12) no . . 4_565
O2 C6 C7 C8 176.4(12) no 4_565 . .
O2 C6 C7 C8 3(2) no 4_565 . 4_565
C6 C7 C8 C9 -171.6(12) no . . .
C6 C7 C8 C9 171.6(12) no . 4_565 4_565
C8 C7 C8 C9 -2(2) no . 4_565 4_565
C8 C7 C8 C9 2(2) no 4_565 . .
C7 C8 C9 C10 1.5(19) no . . .
C8 C9 C10 Cl2 176.6(12) no . . .
C8 C9 C10 C9 -5(3) no . . 4_565
N1 C11 C11 N1 0.0(17) no . 4_555 3_555
