#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/64/7036495.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_7036495
loop_
_publ_author_name
'Zhang, Zong-Hui'
'Liu, Bing'
'Xu, Ling'
'Jiao, Huan'
_publ_section_title
;
 Combination effect of ionic liquid components on the structure and
 properties in 1,4-benzenedicarboxylate based zinc metal-organic
 frameworks.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17980
_journal_page_last               17989
_journal_paper_doi               10.1039/c5dt02672e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C24 H12 Br2 O12 Zn3, 2(C8 H15 N2)'
_chemical_formula_sum            'C40 H42 Br2 N4 O12 Zn3'
_chemical_formula_weight         1126.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc1j5j8h
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-08 deposited with the CCDC.
2015-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.202(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.1135(14)
_cell_length_b                   9.7503(6)
_cell_length_c                   18.2437(18)
_cell_measurement_reflns_used    2176
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.8700
_cell_measurement_theta_min      3.3470
_cell_volume                     2189.1(4)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2002)'
_computing_molecular_graphics    'Siemens SHELXTLTM 5'
_computing_publication_material  'Siemens SHELXTLTM 5'
_computing_structure_refinement  'Siemens SHELXTLTM 5'
_computing_structure_solution    'Siemens SHELXTLTM 5'
_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 CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating-anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0691
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9730
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.75
_exptl_absorpt_coefficient_mu    3.521
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (CrystalClear)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.112
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         3837
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0551
_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)+(0.0679P)²+3.8688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1494
_reflns_number_gt                2858
_reflns_number_total             3837
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02672e2.cif
_cod_data_source_block           14
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7036490--7036500.cif.
;
_cod_original_cell_volume        2189.1(3)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7036495
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Zn1 Zn 0.30779(5) 0.45106(6) 0.07260(3) 0.02646(17) Uani 1 1 d .
Zn2 Zn 0.5000 0.5000 0.0000 0.0232(2) Uani 1 2 d S
Br1 Br 0.16671(6) 0.34571(9) 0.10415(5) 0.0652(2) Uani 1 1 d .
O11 O 0.5287(4) 0.5809(4) 0.1103(2) 0.0437(11) Uani 1 1 d .
O12 O 0.3974(3) 0.5633(4) 0.1607(2) 0.0396(10) Uani 1 1 d .
O13 O 0.8698(3) 0.8804(4) 0.4468(2) 0.0415(11) Uani 1 1 d .
O14 O 0.7296(3) 0.9275(4) 0.4847(2) 0.0389(10) Uani 1 1 d .
C11 C 0.5621(5) 0.6692(6) 0.2343(3) 0.0320(13) Uani 1 1 d .
C12 C 0.5216(5) 0.7215(6) 0.2896(4) 0.0397(15) Uani 1 1 d .
H12A H 0.4483 0.7112 0.2826 0.048 Uiso 1 1 calc R
C13 C 0.5890(5) 0.7883(6) 0.3547(3) 0.0368(14) Uani 1 1 d .
H13A H 0.5603 0.8246 0.3906 0.044 Uiso 1 1 calc R
C14 C 0.6978(4) 0.8023(5) 0.3676(3) 0.0305(13) Uani 1 1 d .
C15 C 0.7396(5) 0.7496(7) 0.3133(4) 0.0477(17) Uani 1 1 d .
H15A H 0.8133 0.7585 0.3211 0.057 Uiso 1 1 calc R
C16 C 0.6710(5) 0.6833(7) 0.2472(4) 0.0487(17) Uani 1 1 d .
H16A H 0.6995 0.6478 0.2110 0.058 Uiso 1 1 calc R
C17 C 0.4903(5) 0.5992(5) 0.1634(3) 0.0285(13) Uani 1 1 d .
C18 C 0.7720(5) 0.8764(5) 0.4380(3) 0.0307(13) Uani 1 1 d .
O21 O 0.3963(3) 0.3400(3) 0.0249(2) 0.0294(9) Uani 1 1 d .
O22 O 0.4431(4) 0.2335(4) 0.1383(3) 0.0588(14) Uani 1 1 d .
C21 C 0.4726(5) 0.1170(5) 0.0332(4) 0.0353(14) Uani 1 1 d .
C22 C 0.5197(6) 0.0035(6) 0.0791(4) 0.0442(17) Uani 1 1 d .
H22A H 0.5325 0.0051 0.1325 0.053 Uiso 1 1 calc R
C23 C 0.5473(6) -0.1105(6) 0.0459(4) 0.0429(17) Uani 1 1 d .
H23A H 0.5800 -0.1846 0.0773 0.052 Uiso 1 1 calc R
C24 C 0.4383(5) 0.2366(5) 0.0710(4) 0.0389(15) Uani 1 1 d .
N1 N 0.2147(9) 0.8849(11) 0.1694(7) 0.129(3) Uani 1 1 d DU
N2 N 0.0957(10) 0.7522(12) 0.1582(7) 0.136(4) Uani 1 1 d DU
C1 C 0.1320(13) 0.8358(15) 0.1985(10) 0.149(5) Uani 1 1 d DU
H1A H 0.1143 0.8672 0.2408 0.178 Uiso 1 1 calc R
C2 C 0.1863(14) 0.8251(16) 0.0996(11) 0.190(5) Uani 1 1 d DU
H2A H 0.2137 0.8484 0.0606 0.228 Uiso 1 1 calc R
C3 C 0.1068(12) 0.7189(14) 0.0931(8) 0.133(4) Uani 1 1 d DU
H3A H 0.0755 0.6518 0.0559 0.159 Uiso 1 1 calc R
C4 C 0.2753(16) 1.0017(18) 0.1947(12) 0.209(7) Uani 1 1 d U
H4A H 0.3250 1.0125 0.1669 0.313 Uiso 1 1 calc R
H4B H 0.3153 0.9945 0.2496 0.313 Uiso 1 1 calc R
H4C H 0.2279 1.0798 0.1852 0.313 Uiso 1 1 calc R
C5 C 0.0042(15) 0.6870(19) 0.1655(12) 0.205(5) Uani 1 1 d DU
H5A H -0.0059 0.6122 0.1286 0.246 Uiso 1 1 calc R
H5B H 0.0358 0.6440 0.2163 0.246 Uiso 1 1 calc R
C6 C -0.1025(17) 0.708(2) 0.1627(14) 0.236(6) Uani 1 1 d DU
H6A H -0.1056 0.6917 0.2143 0.283 Uiso 1 1 calc R
H6B H -0.1489 0.6406 0.1277 0.283 Uiso 1 1 calc R
C7 C -0.146(2) 0.845(2) 0.1368(15) 0.274(7) Uani 1 1 d U
H7A H -0.1039 0.9041 0.1793 0.329 Uiso 1 1 calc R
H7B H -0.2181 0.8424 0.1400 0.329 Uiso 1 1 calc R
C8 C -0.1619(17) 0.940(2) 0.0572(13) 0.236(7) Uani 1 1 d U
H8A H -0.1899 1.0283 0.0634 0.354 Uiso 1 1 calc R
H8B H -0.2119 0.8949 0.0123 0.354 Uiso 1 1 calc R
H8C H -0.0930 0.9505 0.0502 0.354 Uiso 1 1 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 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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O12 Zn1 O14 109.07(17) . 4_575
O12 Zn1 O21 112.70(16) . .
O14 Zn1 O21 100.89(16) 4_575 .
O12 Zn1 Br1 109.99(13) . .
O14 Zn1 Br1 103.23(13) 4_575 .
O21 Zn1 Br1 119.64(11) . .
O13 Zn2 O13 180.0 2_645 4_575
O13 Zn2 O11 85.03(18) 2_645 .
O13 Zn2 O11 94.97(18) 4_575 .
O13 Zn2 O11 94.97(18) 2_645 3_665
O13 Zn2 O11 85.03(18) 4_575 3_665
O11 Zn2 O11 180.0 . 3_665
O13 Zn2 O21 88.38(15) 2_645 .
O13 Zn2 O21 91.62(15) 4_575 .
O11 Zn2 O21 89.29(15) . .
O11 Zn2 O21 90.71(15) 3_665 .
O13 Zn2 O21 91.62(15) 2_645 3_665
O13 Zn2 O21 88.37(15) 4_575 3_665
O11 Zn2 O21 90.71(15) . 3_665
O11 Zn2 O21 89.29(15) 3_665 3_665
O21 Zn2 O21 180.0(2) . 3_665
C17 O11 Zn2 145.2(4) . .
C17 O12 Zn1 119.2(4) . .
C18 O13 Zn2 138.4(4) . 2_655
C18 O14 Zn1 123.8(4) . 4_676
C16 C11 C12 118.4(5) . .
C16 C11 C17 120.4(5) . .
C12 C11 C17 121.2(5) . .
C13 C12 C11 120.5(5) . .
C13 C12 H12A 119.7 . .
C11 C12 H12A 119.7 . .
C14 C13 C12 121.1(6) . .
C14 C13 H13A 119.5 . .
C12 C13 H13A 119.5 . .
C13 C14 C15 119.1(5) . .
C13 C14 C18 121.6(5) . .
C15 C14 C18 119.4(5) . .
C14 C15 C16 119.7(6) . .
C14 C15 H15A 120.1 . .
C16 C15 H15A 120.1 . .
C11 C16 C15 121.2(6) . .
C11 C16 H16A 119.4 . .
C15 C16 H16A 119.4 . .
O12 C17 O11 125.2(5) . .
O12 C17 C11 118.7(5) . .
O11 C17 C11 116.1(5) . .
O13 C18 O14 125.1(5) . .
O13 C18 C14 117.5(5) . .
O14 C18 C14 117.3(5) . .
C24 O21 Zn1 108.5(4) . .
C24 O21 Zn2 121.5(4) . .
Zn1 O21 Zn2 101.40(14) . .
C23 C21 C22 118.5(5) 3_655 .
C23 C21 C24 122.6(5) 3_655 .
C22 C21 C24 118.7(6) . .
C23 C22 C21 120.4(6) . .
C23 C22 H22A 119.8 . .
C21 C22 H22A 119.8 . .
C22 C23 C21 121.1(6) . 3_655
C22 C23 H23A 119.4 . .
C21 C23 H23A 119.4 3_655 .
O22 C24 O21 122.4(5) . .
O22 C24 C21 122.0(5) . .
O21 C24 C21 115.5(5) . .
C2 N1 C4 128.5(16) . .
C2 N1 C1 102.1(13) . .
C4 N1 C1 124.9(15) . .
C1 N2 C3 130.5(17) . .
C1 N2 C5 117.5(17) . .
C3 N2 C5 110.3(14) . .
N2 C1 N1 102.0(16) . .
N2 C1 H1A 129.0 . .
N1 C1 H1A 129.0 . .
N1 C2 C3 110.4(16) . .
N1 C2 H2A 124.8 . .
C3 C2 H2A 124.8 . .
N2 C3 C2 92.9(14) . .
N2 C3 H3A 133.5 . .
C2 C3 H3A 133.5 . .
N1 C4 H4A 109.5 . .
N1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
N1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C6 C5 N2 143.9(19) . .
C6 C5 H5A 100.9 . .
N2 C5 H5A 100.9 . .
C6 C5 H5B 100.9 . .
N2 C5 H5B 100.9 . .
H5A C5 H5B 104.4 . .
C5 C6 C7 115(2) . .
C5 C6 H6A 108.6 . .
C7 C6 H6A 108.6 . .
C5 C6 H6B 108.6 . .
C7 C6 H6B 108.6 . .
H6A C6 H6B 107.6 . .
C6 C7 C8 135(2) . .
C6 C7 H7A 103.5 . .
C8 C7 H7A 103.5 . .
C6 C7 H7B 103.5 . .
C8 C7 H7B 103.5 . .
H7A C7 H7B 105.3 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O12 1.964(4) .
Zn1 O14 1.972(4) 4_575
Zn1 O21 1.994(4) .
Zn1 Br1 2.3547(10) .
Zn2 O13 2.018(4) 2_645
Zn2 O13 2.018(4) 4_575
Zn2 O11 2.071(4) .
Zn2 O11 2.071(4) 3_665
Zn2 O21 2.217(4) .
Zn2 O21 2.217(4) 3_665
O11 C17 1.249(7) .
O12 C17 1.252(7) .
O13 C18 1.238(7) .
O13 Zn2 2.018(4) 2_655
O14 C18 1.269(7) .
O14 Zn1 1.972(4) 4_676
C11 C16 1.372(9) .
C11 C12 1.389(8) .
C11 C17 1.479(7) .
C12 C13 1.376(8) .
C12 H12A 0.9300 .
C13 C14 1.370(8) .
C13 H13A 0.9300 .
C14 C15 1.386(8) .
C14 C18 1.501(7) .
C15 C16 1.391(8) .
C15 H15A 0.9300 .
C16 H16A 0.9300 .
O21 C24 1.307(7) .
O22 C24 1.209(8) .
C21 C23 1.376(9) 3_655
C21 C22 1.397(8) .
C21 C24 1.500(8) .
C22 C23 1.373(8) .
C22 H22A 0.9300 .
C23 C21 1.376(9) 3_655
C23 H23A 0.9300 .
N1 C2 1.331(17) .
N1 C4 1.374(18) .
N1 C1 1.444(17) .
N2 C1 1.091(16) .
N2 C3 1.287(15) .
N2 C5 1.404(19) .
C1 H1A 0.9300 .
C2 C3 1.445(15) .
C2 H2A 0.9300 .
C3 H3A 0.9300 .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 C6 1.397(16) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C7 1.47(2) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.67(3) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
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_site_symmetry_1
_geom_torsion_site_symmetry_4
O13 Zn2 O11 C17 -119.7(7) 2_645 .
O13 Zn2 O11 C17 60.3(7) 4_575 .
O11 Zn2 O11 C17 -165(65) 3_665 .
O21 Zn2 O11 C17 -31.3(7) . .
O21 Zn2 O11 C17 148.7(7) 3_665 .
O14 Zn1 O12 C17 -85.2(4) 4_575 .
O21 Zn1 O12 C17 26.0(4) . .
Br1 Zn1 O12 C17 162.3(4) . .
C16 C11 C12 C13 1.4(9) . .
C17 C11 C12 C13 -178.9(5) . .
C11 C12 C13 C14 -1.5(10) . .
C12 C13 C14 C15 0.9(9) . .
C12 C13 C14 C18 179.3(5) . .
C13 C14 C15 C16 -0.2(10) . .
C18 C14 C15 C16 -178.7(6) . .
C12 C11 C16 C15 -0.8(10) . .
C17 C11 C16 C15 179.6(6) . .
C14 C15 C16 C11 0.2(10) . .
Zn1 O12 C17 O11 7.3(8) . .
Zn1 O12 C17 C11 -172.7(4) . .
Zn2 O11 C17 O12 -1.1(11) . .
Zn2 O11 C17 C11 178.9(5) . .
C16 C11 C17 O12 165.6(6) . .
C12 C11 C17 O12 -14.0(8) . .
C16 C11 C17 O11 -14.4(8) . .
C12 C11 C17 O11 166.0(5) . .
Zn2 O13 C18 O14 -26.6(10) 2_655 .
Zn2 O13 C18 C14 155.1(4) 2_655 .
Zn1 O14 C18 O13 10.1(8) 4_676 .
Zn1 O14 C18 C14 -171.6(3) 4_676 .
C13 C14 C18 O13 177.5(6) . .
C15 C14 C18 O13 -4.1(8) . .
C13 C14 C18 O14 -1.0(8) . .
C15 C14 C18 O14 177.5(5) . .
O12 Zn1 O21 C24 75.5(4) . .
O14 Zn1 O21 C24 -168.4(4) 4_575 .
Br1 Zn1 O21 C24 -56.2(4) . .
O12 Zn1 O21 Zn2 -53.57(19) . .
O14 Zn1 O21 Zn2 62.61(17) 4_575 .
Br1 Zn1 O21 Zn2 174.80(6) . .
O13 Zn2 O21 C24 10.0(4) 2_645 .
O13 Zn2 O21 C24 -170.0(4) 4_575 .
O11 Zn2 O21 C24 -75.0(4) . .
O11 Zn2 O21 C24 105.0(4) 3_665 .
O21 Zn2 O21 C24 -144(82) 3_665 .
O13 Zn2 O21 Zn1 130.24(17) 2_645 .
O13 Zn2 O21 Zn1 -49.76(17) 4_575 .
O11 Zn2 O21 Zn1 45.19(17) . .
O11 Zn2 O21 Zn1 -134.81(17) 3_665 .
O21 Zn2 O21 Zn1 -23(81) 3_665 .
C23 C21 C22 C23 1.2(11) 3_655 .
C24 C21 C22 C23 176.9(6) . .
C21 C22 C23 C21 -1.3(11) . 3_655
Zn1 O21 C24 O22 -16.7(7) . .
Zn2 O21 C24 O22 100.0(7) . .
Zn1 O21 C24 C21 158.8(4) . .
Zn2 O21 C24 C21 -84.5(5) . .
C23 C21 C24 O22 170.0(7) 3_655 .
C22 C21 C24 O22 -5.5(9) . .
C23 C21 C24 O21 -5.5(9) 3_655 .
C22 C21 C24 O21 179.0(6) . .
C3 N2 C1 N1 -12(2) . .
C5 N2 C1 N1 -174.7(12) . .
C2 N1 C1 N2 13.9(16) . .
C4 N1 C1 N2 171.6(14) . .
C4 N1 C2 C3 -169.8(15) . .
C1 N1 C2 C3 -13.3(16) . .
C1 N2 C3 C2 3(2) . .
C5 N2 C3 C2 167.4(13) . .
N1 C2 C3 N2 7.8(16) . .
C1 N2 C5 C6 60(4) . .
C3 N2 C5 C6 -106(3) . .
N2 C5 C6 C7 7(5) . .
C5 C6 C7 C8 57(4) . .
