#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/71/2227192.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_2227192
loop_
_publ_author_name
'Wang, Jian'
'Li, Zhu-Lai'
'Xu, Xiu-Zhi'
'Yan, Wen-Jin'
_publ_section_title
;
 A two-dimensional manganese(II) complex:
 poly[bis(μ₂-4,4'-bipyridyl)tetrakis(μ₂-3,5-dinitrobenzoato)dimanganese(II)]
;
_journal_coeditor_code           BR2146
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1187
_journal_paper_doi               10.1107/S1600536810034495
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Mn2 (C7 H3 N2 O6)4 (C10 H8 N2)2]'
_chemical_formula_moiety         'C24 H14 Mn N6 O12'
_chemical_formula_sum            'C24 H14 Mn N6 O12'
_chemical_formula_weight         633.35
_chemical_name_systematic
;
poly[bis(μ₂-4,4'-bipyridyl)tetrakis(μ₂-3,5-
dinitrobenzoato)dimanganese(II)]
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.075(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0873(6)
_cell_length_b                   11.6336(6)
_cell_length_c                   21.2191(12)
_cell_measurement_reflns_used    5503
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0264
_cell_measurement_theta_min      1.9394
_cell_volume                     2465.4(2)
_computing_cell_refinement       'CrystalClear (Rigaku, 2000)'
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        'CrystalClear (Rigaku, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14626
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.619
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku, 2000)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.82
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.374
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         4334
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0435P)²+1.7800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0849
_reflns_number_gt                4149
_reflns_number_total             4334
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            br2146.cif
_cod_data_source_block           I
_cod_original_cell_volume        2465.41(14)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2227192
_cod_database_fobs_code          2227192
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn1 0.2500 0.19545(3) 0.2500 0.01900(11) Uani d S 1 . .
Mn Mn2 0.7500 0.24424(3) 0.2500 0.02079(11) Uani d S 1 . .
O O1 0.39680(12) 0.20294(11) 0.33670(6) 0.0285(3) Uani d . 1 . .
O O2 0.59377(14) 0.24937(13) 0.30771(7) 0.0376(3) Uani d . 1 . .
O O3 0.60065(13) 0.24451(12) 0.16375(6) 0.0317(3) Uani d . 1 . .
C C13 0.51107(17) 0.24788(14) 0.34545(8) 0.0228(4) Uani d . 1 . .
N N4 0.7500 1.04904(18) 0.2500 0.0289(5) Uani d S 1 . .
O O4 0.39999(13) 0.19047(13) 0.18644(6) 0.0378(3) Uani d . 1 . .
C C3 0.2500 -0.2403(2) 0.2500 0.0233(5) Uani d S 1 . .
C C9 0.7500 0.6807(2) 0.2500 0.0266(5) Uani d S 1 . .
N N3 0.7500 0.43988(18) 0.2500 0.0292(5) Uani d S 1 . .
C C10 0.7500 0.8084(2) 0.2500 0.0265(5) Uani d S 1 . .
N N1 0.2500 0.00037(17) 0.2500 0.0256(4) Uani d S 1 . .
O O11 0.1529(2) -0.04745(19) -0.06614(9) 0.0772(7) Uani d . 1 . .
C C15 0.48226(19) 0.28563(16) 0.45950(9) 0.0295(4) Uani d . 1 . .
H H15 0.4092 0.2361 0.4548 0.035 Uiso calc R 1 . .
N N8 0.1882(2) -0.02270(18) -0.01070(9) 0.0527(5) Uani d . 1 . .
C C26 0.33672(19) 0.09265(16) 0.06677(9) 0.0302(4) Uani d . 1 . .
H H26 0.2875 0.0686 0.0983 0.036 Uiso calc R 1 . .
C C2 0.30203(19) -0.17792(15) 0.30368(9) 0.0294(4) Uani d . 1 . .
H H2 0.3357 -0.2158 0.3411 0.035 Uiso calc R 1 . .
C C21 0.44557(17) 0.16499(15) 0.08170(8) 0.0237(4) Uani d . 1 . .
N N2 0.2500 -0.60873(17) 0.2500 0.0247(4) Uani d S 1 . .
C C14 0.55181(18) 0.30668(15) 0.40903(8) 0.0255(4) Uani d . 1 . .
C C4 0.2500 -0.3681(2) 0.2500 0.0235(5) Uani d S 1 . .
N N5 0.4524(2) 0.31431(18) 0.57173(8) 0.0447(5) Uani d . 1 . .
C C1 0.30335(19) -0.05938(15) 0.30107(9) 0.0290(4) Uani d . 1 . .
H H1 0.3433 -0.0192 0.3366 0.035 Uiso calc R 1 . .
O O5 0.3718(3) 0.2385(3) 0.56666(10) 0.1090(11) Uani d . 1 . .
C C20 0.48563(17) 0.20357(14) 0.15039(8) 0.0228(4) Uani d . 1 . .
C C19 0.66089(18) 0.38110(16) 0.41675(9) 0.0315(4) Uani d . 1 . .
H H19 0.7101 0.3942 0.3835 0.038 Uiso calc R 1 . .
C C11 0.6523(2) 0.87052(17) 0.27427(11) 0.0407(5) Uani d . 1 . .
H H11 0.5844 0.8325 0.2913 0.049 Uiso calc R 1 . .
C C6 0.22428(19) -0.54874(15) 0.30084(8) 0.0276(4) Uani d . 1 . .
H H6 0.2067 -0.5890 0.3366 0.033 Uiso calc R 1 . .
C C8 0.8668(2) 0.61846(17) 0.26293(12) 0.0434(5) Uani d . 1 . .
H H8 0.9485 0.6563 0.2718 0.052 Uiso calc R 1 . .
C C16 0.52304(19) 0.33937(17) 0.51722(9) 0.0318(4) Uani d . 1 . .
O O12 0.1347(2) -0.0599(2) 0.03319(10) 0.0937(9) Uani d . 1 . .
C C5 0.22266(18) -0.42997(15) 0.30270(8) 0.0269(4) Uani d . 1 . .
H H5 0.2035 -0.3918 0.3389 0.032 Uiso calc R 1 . .
C C17 0.6271(2) 0.41653(17) 0.52608(9) 0.0345(4) Uani d . 1 . .
H H17 0.6507 0.4542 0.5647 0.041 Uiso calc R 1 . .
O O10 0.5122(2) 0.1732(2) -0.13269(8) 0.0763(7) Uani d . 1 . .
O O6 0.48179(19) 0.36920(17) 0.62041(7) 0.0610(5) Uani d . 1 . .
N N7 0.54582(19) 0.20781(19) -0.07935(8) 0.0457(5) Uani d . 1 . .
C C7 0.8626(2) 0.49998(17) 0.26272(12) 0.0436(5) Uani d . 1 . .
H H7 0.9428 0.4600 0.2720 0.052 Uiso calc R 1 . .
C C22 0.51562(18) 0.20179(16) 0.03395(9) 0.0288(4) Uani d . 1 . .
H H22 0.5893 0.2500 0.0432 0.035 Uiso calc R 1 . .
C C23 0.47448(19) 0.16581(17) -0.02799(8) 0.0307(4) Uani d . 1 . .
C C24 0.36823(19) 0.09225(17) -0.04444(9) 0.0326(4) Uani d . 1 . .
H H24 0.3428 0.0682 -0.0862 0.039 Uiso calc R 1 . .
O O9 0.6350(2) 0.2753(3) -0.06612(9) 0.0986(9) Uani d . 1 . .
C C12 0.6554(2) 0.98865(17) 0.27332(11) 0.0409(5) Uani d . 1 . .
H H12 0.5881 1.0285 0.2898 0.049 Uiso calc R 1 . .
N N6 0.8062(2) 0.51773(19) 0.48328(11) 0.0562(6) Uani d . 1 . .
C C25 0.30197(19) 0.05647(17) 0.00456(9) 0.0326(4) Uani d . 1 . .
C C18 0.69470(19) 0.43534(17) 0.47508(10) 0.0356(5) Uani d . 1 . .
O O7 0.8276(2) 0.5696(2) 0.53379(11) 0.0904(8) Uani d . 1 . .
O O8 0.8707(2) 0.5303(2) 0.43984(12) 0.0902(8) Uani d . 1 . .
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'
Mn Mn 0.3368 0.7283 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O4 Mn1 O4 2 . 176.93(8) ?
O4 Mn1 O1 2 . 85.82(5) ?
O4 Mn1 O1 . . 94.30(5) ?
O4 Mn1 O1 2 2 94.30(5) ?
O4 Mn1 O1 . 2 85.82(5) ?
O1 Mn1 O1 . 2 175.45(7) ?
O4 Mn1 N1 2 . 88.47(4) ?
O4 Mn1 N1 . . 88.47(4) ?
O1 Mn1 N1 . . 92.27(3) ?
O1 Mn1 N1 2 . 92.27(3) ?
O4 Mn1 N2 2 1_565 91.53(4) ?
O4 Mn1 N2 . 1_565 91.53(4) ?
O1 Mn1 N2 . 1_565 87.73(3) ?
O1 Mn1 N2 2 1_565 87.73(3) ?
N1 Mn1 N2 . 1_565 180.0 ?
O2 Mn2 O2 2_655 . 176.79(8) ?
O2 Mn2 O3 2_655 . 89.84(5) ?
O2 Mn2 O3 . . 90.16(5) ?
O2 Mn2 O3 2_655 2_655 90.16(5) ?
O2 Mn2 O3 . 2_655 89.84(5) ?
O3 Mn2 O3 . 2_655 179.83(7) ?
O2 Mn2 N4 2_655 1_545 91.61(4) ?
O2 Mn2 N4 . 1_545 91.61(4) ?
O3 Mn2 N4 . 1_545 90.08(4) ?
O3 Mn2 N4 2_655 1_545 90.08(4) ?
O2 Mn2 N3 2_655 . 88.39(4) ?
O2 Mn2 N3 . . 88.39(4) ?
O3 Mn2 N3 . . 89.92(4) ?
O3 Mn2 N3 2_655 . 89.92(4) ?
N4 Mn2 N3 1_545 . 180.0 ?
C13 O1 Mn1 . . 129.61(11) ?
C13 O2 Mn2 . . 174.27(14) ?
C20 O3 Mn2 . . 133.90(12) ?
O2 C13 O1 . . 126.85(16) ?
O2 C13 C14 . . 116.55(16) ?
O1 C13 C14 . . 116.60(15) ?
C12 N4 C12 . 2_655 116.5(2) ?
C12 N4 Mn2 . 1_565 121.75(11) ?
C12 N4 Mn2 2_655 1_565 121.75(11) ?
C20 O4 Mn1 . . 171.41(14) ?
C2 C3 C2 . 2 117.1(2) ?
C2 C3 C4 . . 121.47(11) ?
C2 C3 C4 2 . 121.47(11) ?
C8 C9 C8 2_655 . 116.5(2) ?
C8 C9 C10 2_655 . 121.73(12) ?
C8 C9 C10 . . 121.73(12) ?
C7 N3 C7 . 2_655 116.5(2) ?
C7 N3 Mn2 . . 121.75(12) ?
C7 N3 Mn2 2_655 . 121.75(12) ?
C11 C10 C11 2_655 . 116.8(2) ?
C11 C10 C9 2_655 . 121.62(12) ?
C11 C10 C9 . . 121.62(12) ?
C1 N1 C1 2 . 117.3(2) ?
C1 N1 Mn1 2 . 121.37(11) ?
C1 N1 Mn1 . . 121.37(11) ?
C14 C15 C16 . . 119.02(18) ?
C14 C15 H15 . . 120.5 ?
C16 C15 H15 . . 120.5 ?
O11 N8 O12 . . 123.7(2) ?
O11 N8 C25 . . 118.4(2) ?
O12 N8 C25 . . 117.96(19) ?
C25 C26 C21 . . 119.33(17) ?
C25 C26 H26 . . 120.3 ?
C21 C26 H26 . . 120.3 ?
C1 C2 C3 . . 119.56(17) ?
C1 C2 H2 . . 120.2 ?
C3 C2 H2 . . 120.2 ?
C22 C21 C26 . . 119.44(17) ?
C22 C21 C20 . . 121.03(16) ?
C26 C21 C20 . . 119.53(16) ?
C6 N2 C6 . 2 117.2(2) ?
C6 N2 Mn1 . 1_545 121.38(10) ?
C6 N2 Mn1 2 1_545 121.38(10) ?
C15 C14 C19 . . 119.86(17) ?
C15 C14 C13 . . 120.37(16) ?
C19 C14 C13 . . 119.76(16) ?
C5 C4 C5 2 . 117.6(2) ?
C5 C4 C3 2 . 121.18(11) ?
C5 C4 C3 . . 121.18(11) ?
O5 N5 O6 . . 123.1(2) ?
O5 N5 C16 . . 118.33(18) ?
O6 N5 C16 . . 118.5(2) ?
N1 C1 C2 . . 123.20(17) ?
N1 C1 H1 . . 118.4 ?
C2 C1 H1 . . 118.4 ?
O4 C20 O3 . . 127.70(17) ?
O4 C20 C21 . . 116.05(15) ?
O3 C20 C21 . . 116.25(15) ?
C18 C19 C14 . . 118.62(18) ?
C18 C19 H19 . . 120.7 ?
C14 C19 H19 . . 120.7 ?
C12 C11 C10 . . 120.00(19) ?
C12 C11 H11 . . 120.0 ?
C10 C11 H11 . . 120.0 ?
N2 C6 C5 . . 123.22(17) ?
N2 C6 H6 . . 118.4 ?
C5 C6 H6 . . 118.4 ?
C9 C8 C7 . . 120.00(19) ?
C9 C8 H8 . . 120.0 ?
C7 C8 H8 . . 120.0 ?
C17 C16 C15 . . 122.84(18) ?
C17 C16 N5 . . 117.85(17) ?
C15 C16 N5 . . 119.31(18) ?
C6 C5 C4 . . 119.34(17) ?
C6 C5 H5 . . 120.3 ?
C4 C5 H5 . . 120.3 ?
C16 C17 C18 . . 116.74(17) ?
C16 C17 H17 . . 121.6 ?
C18 C17 H17 . . 121.6 ?
O9 N7 O10 . . 122.9(2) ?
O9 N7 C23 . . 118.28(18) ?
O10 N7 C23 . . 118.85(19) ?
N3 C7 C8 . . 123.49(19) ?
N3 C7 H7 . . 118.3 ?
C8 C7 H7 . . 118.3 ?
C21 C22 C23 . . 119.06(17) ?
C21 C22 H22 . . 120.5 ?
C23 C22 H22 . . 120.5 ?
C24 C23 C22 . . 123.12(17) ?
C24 C23 N7 . . 117.57(17) ?
C22 C23 N7 . . 119.31(17) ?
C25 C24 C23 . . 116.06(17) ?
C25 C24 H24 . . 122.0 ?
C23 C24 H24 . . 122.0 ?
N4 C12 C11 . . 123.38(19) ?
N4 C12 H12 . . 118.3 ?
C11 C12 H12 . . 118.3 ?
O8 N6 O7 . . 124.1(2) ?
O8 N6 C18 . . 118.3(2) ?
O7 N6 C18 . . 117.6(2) ?
C24 C25 C26 . . 122.95(18) ?
C24 C25 N8 . . 117.98(18) ?
C26 C25 N8 . . 119.07(18) ?
C17 C18 C19 . . 122.84(18) ?
C17 C18 N6 . . 117.80(18) ?
C19 C18 N6 . . 119.35(19) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 O4 2 2.1644(13) ?
Mn1 O4 . 2.1644(13) ?
Mn1 O1 . 2.1954(12) ?
Mn1 O1 2 2.1954(12) ?
Mn1 N1 . 2.269(2) ?
Mn1 N2 1_565 2.278(2) ?
Mn2 O2 2_655 2.1281(13) ?
Mn2 O2 . 2.1281(13) ?
Mn2 O3 . 2.2011(12) ?
Mn2 O3 2_655 2.2011(12) ?
Mn2 N4 1_545 2.271(2) ?
Mn2 N3 . 2.276(2) ?
O1 C13 . 1.255(2) ?
O2 C13 . 1.235(2) ?
O3 C20 . 1.249(2) ?
C13 C14 . 1.517(2) ?
N4 C12 . 1.335(2) ?
N4 C12 2_655 1.335(2) ?
N4 Mn2 1_565 2.271(2) ?
O4 C20 . 1.241(2) ?
C3 C2 . 1.390(2) ?
C3 C2 2 1.390(2) ?
C3 C4 . 1.487(3) ?
C9 C8 2_655 1.377(2) ?
C9 C8 . 1.377(2) ?
C9 C10 . 1.485(3) ?
N3 C7 . 1.329(2) ?
N3 C7 2_655 1.329(2) ?
C10 C11 2_655 1.379(2) ?
C10 C11 . 1.379(2) ?
N1 C1 2 1.335(2) ?
N1 C1 . 1.335(2) ?
O11 N8 . 1.215(3) ?
C15 C14 . 1.382(3) ?
C15 C16 . 1.385(3) ?
C15 H15 . 0.9300 ?
N8 O12 . 1.219(3) ?
N8 C25 . 1.472(3) ?
C26 C25 . 1.383(3) ?
C26 C21 . 1.384(3) ?
C26 H26 . 0.9300 ?
C2 C1 . 1.380(3) ?
C2 H2 . 0.9300 ?
C21 C22 . 1.382(3) ?
C21 C20 . 1.524(2) ?
N2 C6 . 1.340(2) ?
N2 C6 2 1.340(2) ?
N2 Mn1 1_545 2.278(2) ?
C14 C19 . 1.391(3) ?
C4 C5 2 1.390(2) ?
C4 C5 . 1.390(2) ?
N5 O5 . 1.194(3) ?
N5 O6 . 1.215(2) ?
N5 C16 . 1.470(3) ?
C1 H1 . 0.9300 ?
C19 C18 . 1.388(3) ?
C19 H19 . 0.9300 ?
C11 C12 . 1.375(3) ?
C11 H11 . 0.9300 ?
C6 C5 . 1.382(3) ?
C6 H6 . 0.9300 ?
C8 C7 . 1.379(3) ?
C8 H8 . 0.9300 ?
C16 C17 . 1.374(3) ?
C5 H5 . 0.9300 ?
C17 C18 . 1.375(3) ?
C17 H17 . 0.9300 ?
O10 N7 . 1.205(2) ?
N7 O9 . 1.198(3) ?
N7 C23 . 1.471(2) ?
C7 H7 . 0.9300 ?
C22 C23 . 1.386(3) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.378(3) ?
C24 C25 . 1.377(3) ?
C24 H24 . 0.9300 ?
C12 H12 . 0.9300 ?
N6 O8 . 1.209(3) ?
N6 O7 . 1.223(3) ?
N6 C18 . 1.470(3) ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C4 C3 C2 C1 . . . . 178.24(13) ?
C2 C3 C4 C5 . . . . 39.28(13) ?
C2 C3 C4 C5 2 . . . -140.72(13) ?
C10 C9 C8 C7 . . . . 179.75(18) ?
C8 C9 C10 C11 . . . 2_655 39.15(17) ?
C8 C9 C10 C11 . . . . -140.85(17) ?
