#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:39:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180514 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/83/7218370.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_7218370
loop_
_publ_author_name
'Xu, Ling'
'Liu, Bing'
'Liu, Sheng-Xian'
'Jiao, Huan'
'de Castro, Baltazar'
'Cunha-Silva, Luís'
_publ_section_title
;
 The influence of 1-alkyl-3-methyl imidazolium ionic liquids on a series
 of cobalt-1,4-benzenedicarboxylate metal--organic frameworks
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              10649
_journal_paper_doi               10.1039/C4CE01722F
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C24 H12 Br2 Co3 O12, 2(C8 H15 N2)'
_chemical_formula_sum            'C40 H42 Br2 Co3 N4 O12'
_chemical_formula_weight         1107.39
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.963(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.0822(12)
_cell_length_b                   9.7472(8)
_cell_length_c                   18.0158(16)
_cell_measurement_reflns_used    3099
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      2.66
_cell_volume                     2172.6(3)
_computing_cell_refinement       'APEX2 '
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT+ (Bruker, 1997-2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXTL '
_computing_structure_refinement  'SHELXTL '
_computing_structure_solution    'SHELXTL (Bruker 2001)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       'omega/phi 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  0.0594
_diffrn_reflns_av_sigmaI/netI    0.0752
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18735
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.036
_exptl_absorpt_correction_T_max  0.833
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS (Sheldrick, 1997) 
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1114
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.143
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4969
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0463P)²+1.8712P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1142
_reflns_number_gt                3376
_reflns_number_total             4969
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01722f2.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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7218368--7218371.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7218370
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
Co1 Co 0.30850(2) -0.04388(3) 1.073137(16) 0.01342(8) Uani 1 1 d .
Co2 Co 0.5000 0.0000 1.0000 0.01121(10) Uani 1 2 d S
Br1 Br 0.157520(19) -0.14621(3) 1.100893(15) 0.02977(7) Uani 1 1 d .
C11 C 0.20229(17) 0.2086(3) 0.86997(12) 0.0166(6) Uani 1 1 d .
C12 C 0.24155(18) 0.2648(3) 0.81321(13) 0.0247(7) Uani 1 1 d .
H12A H 0.3163 0.2589 0.8193 0.030 Uiso 1 1 calc R
C13 C 0.17147(18) 0.3289(3) 0.74820(14) 0.0235(7) Uani 1 1 d .
H13A H 0.1981 0.3657 0.7092 0.028 Uiso 1 1 calc R
C14 C 0.06129(17) 0.3401(2) 0.73918(12) 0.0168(6) Uani 1 1 d .
C15 C 0.02305(18) 0.2852(3) 0.79597(13) 0.0195(6) Uani 1 1 d .
H15A H -0.0514 0.2930 0.7905 0.023 Uiso 1 1 calc R
C16 C 0.09282(17) 0.2188(3) 0.86093(13) 0.0191(6) Uani 1 1 d .
H16A H 0.0658 0.1802 0.8993 0.023 Uiso 1 1 calc R
C17 C 0.27679(17) 0.1354(2) 0.93916(13) 0.0163(6) Uani 1 1 d .
C18 C -0.01296(18) 0.4070(2) 0.66740(12) 0.0155(6) Uani 1 1 d .
O11 O 0.37441(12) 0.12361(17) 0.94273(9) 0.0213(5) Uani 1 1 d .
O12 O 0.23727(12) 0.08922(18) 0.98899(8) 0.0215(4) Uani 1 1 d .
O13 O -0.10503(12) 0.44661(17) 0.66888(9) 0.0200(4) Uani 1 1 d .
O14 O 0.01876(13) 0.41953(18) 0.60935(8) 0.0223(5) Uani 1 1 d .
C21 C 0.46745(17) -0.3846(2) 1.03232(13) 0.0187(6) Uani 1 1 d .
C22 C 0.50888(19) -0.4984(3) 1.07877(14) 0.0220(6) Uani 1 1 d .
H22A H 0.5149 -0.4973 1.1327 0.026 Uiso 1 1 calc R
C23 C 0.45861(18) -0.3872(3) 0.95248(13) 0.0198(6) Uani 1 1 d .
H23A H 0.4303 -0.3100 0.9201 0.024 Uiso 1 1 calc R
C24 C 0.42918(17) -0.2626(3) 1.06669(13) 0.0190(6) Uani 1 1 d .
O21 O 0.39241(11) -0.15718(15) 1.02041(8) 0.0141(4) Uani 1 1 d .
O22 O 0.42828(14) -0.26376(18) 1.13465(9) 0.0280(5) Uani 1 1 d .
N1 N -0.1936(2) 0.6086(3) 0.83553(14) 0.0444(8) Uani 1 1 d .
N2 N -0.07448(19) 0.7663(3) 0.84255(13) 0.0405(7) Uani 1 1 d .
C1 C -0.2650(3) 0.4928(4) 0.8060(2) 0.0661(13) Uani 1 1 d .
H1A H -0.3033 0.4705 0.8431 0.099 Uiso 1 1 calc R
H1B H -0.2225 0.4134 0.8000 0.099 Uiso 1 1 calc R
H1C H -0.3176 0.5165 0.7550 0.099 Uiso 1 1 calc R
C2 C 0.1474(3) 0.5768(4) 0.9267(2) 0.0699(13) Uani 1 1 d .
H2A H 0.1715 0.4850 0.9176 0.105 Uiso 1 1 calc R
H2B H 0.0724 0.5722 0.9263 0.105 Uiso 1 1 calc R
H2C H 0.1936 0.6110 0.9777 0.105 Uiso 1 1 calc R
C3 C 0.1546(3) 0.6752(4) 0.8609(2) 0.0625(12) Uani 1 1 d .
H3A H 0.2303 0.6766 0.8609 0.075 Uiso 1 1 calc R
H3B H 0.1094 0.6378 0.8097 0.075 Uiso 1 1 calc R
C4 C 0.1193(3) 0.8220(3) 0.8679(2) 0.0549(11) Uani 1 1 d .
H4A H 0.1315 0.8425 0.9240 0.066 Uiso 1 1 calc R
H4B H 0.1651 0.8851 0.8494 0.066 Uiso 1 1 calc R
C5 C 0.0057(2) 0.8491(4) 0.82339(17) 0.0488(10) Uani 1 1 d .
H5A H -0.0094 0.9467 0.8309 0.059 Uiso 1 1 calc R
H5B H -0.0042 0.8362 0.7670 0.059 Uiso 1 1 calc R
C6 C -0.1274(3) 0.6684(3) 0.79890(17) 0.0415(9) Uani 1 1 d .
H6A H -0.1217 0.6418 0.7497 0.050 Uiso 1 1 calc R
C7 C -0.1729(3) 0.6749(4) 0.90538(18) 0.0516(10) Uani 1 1 d .
H7A H -0.2033 0.6528 0.9451 0.062 Uiso 1 1 calc R
C8 C -0.1005(2) 0.7794(3) 0.90893(15) 0.0382(8) Uani 1 1 d .
H8A H -0.0747 0.8461 0.9492 0.046 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'
Co Co 0.3494 0.9721 '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
O13 Co1 O12 110.35(7) 4_666 .
O13 Co1 O21 115.69(6) 4_666 .
O12 Co1 O21 101.08(7) . .
O13 Co1 Br1 107.10(5) 4_666 .
O12 Co1 Br1 102.51(5) . .
O21 Co1 Br1 118.94(5) . .
O11 Co2 O11 180.00(9) . 3_657
O11 Co2 O14 94.90(7) . 4_666
O11 Co2 O14 85.10(7) 3_657 4_666
O11 Co2 O14 85.10(7) . 2_546
O11 Co2 O14 94.90(7) 3_657 2_546
O14 Co2 O14 180.000(1) 4_666 2_546
O11 Co2 O21 87.57(6) . 3_657
O11 Co2 O21 92.43(6) 3_657 3_657
O14 Co2 O21 90.62(6) 4_666 3_657
O14 Co2 O21 89.38(6) 2_546 3_657
O11 Co2 O21 92.43(6) . .
O11 Co2 O21 87.57(6) 3_657 .
O14 Co2 O21 89.38(6) 4_666 .
O14 Co2 O21 90.62(6) 2_546 .
O21 Co2 O21 180.00(5) 3_657 .
C16 C11 C12 119.7(2) . .
C16 C11 C17 120.0(2) . .
C12 C11 C17 120.2(2) . .
C13 C12 C11 119.9(2) . .
C13 C12 H12A 120.1 . .
C11 C12 H12A 120.1 . .
C12 C13 C14 120.6(2) . .
C12 C13 H13A 119.7 . .
C14 C13 H13A 119.7 . .
C15 C14 C13 119.3(2) . .
C15 C14 C18 121.3(2) . .
C13 C14 C18 119.3(2) . .
C14 C15 C16 120.5(2) . .
C14 C15 H15A 119.8 . .
C16 C15 H15A 119.8 . .
C15 C16 C11 120.1(2) . .
C15 C16 H16A 119.9 . .
C11 C16 H16A 119.9 . .
O12 C17 O11 125.13(19) . .
O12 C17 C11 117.4(2) . .
O11 C17 C11 117.5(2) . .
O14 C18 O13 124.16(19) . .
O14 C18 C14 117.9(2) . .
O13 C18 C14 117.9(2) . .
C17 O11 Co2 135.93(16) . .
C17 O12 Co1 125.49(14) . .
C18 O13 Co1 113.90(15) . 4_565
C18 O14 Co2 150.28(15) . 2_556
C22 C21 C23 119.3(2) . .
C22 C21 C24 120.1(2) . .
C23 C21 C24 120.6(2) . .
C23 C22 C21 120.8(2) 3_647 .
C23 C22 H22A 119.6 3_647 .
C21 C22 H22A 119.6 . .
C22 C23 C21 119.9(2) 3_647 .
C22 C23 H23A 120.0 3_647 .
C21 C23 H23A 120.0 . .
O22 C24 O21 121.3(2) . .
O22 C24 C21 121.1(2) . .
O21 C24 C21 117.5(2) . .
C24 O21 Co1 105.96(14) . .
C24 O21 Co2 122.10(13) . .
Co1 O21 Co2 100.09(6) . .
C7 N1 C6 106.0(3) . .
C7 N1 C1 128.2(3) . .
C6 N1 C1 125.7(3) . .
C6 N2 C8 111.8(3) . .
C6 N2 C5 123.6(3) . .
C8 N2 C5 124.6(3) . .
N1 C1 H1A 109.5 . .
N1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
N1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C3 C2 H2A 109.5 . .
C3 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C3 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C4 C3 C2 115.0(3) . .
C4 C3 H3A 108.5 . .
C2 C3 H3A 108.5 . .
C4 C3 H3B 108.5 . .
C2 C3 H3B 108.5 . .
H3A C3 H3B 107.5 . .
C5 C4 C3 113.9(3) . .
C5 C4 H4A 108.8 . .
C3 C4 H4A 108.8 . .
C5 C4 H4B 108.8 . .
C3 C4 H4B 108.8 . .
H4A C4 H4B 107.7 . .
N2 C5 C4 116.9(3) . .
N2 C5 H5A 108.1 . .
C4 C5 H5A 108.1 . .
N2 C5 H5B 108.1 . .
C4 C5 H5B 108.1 . .
H5A C5 H5B 107.3 . .
N2 C6 N1 108.5(3) . .
N2 C6 H6A 125.7 . .
N1 C6 H6A 125.7 . .
N1 C7 C8 108.7(3) . .
N1 C7 H7A 125.6 . .
C8 C7 H7A 125.6 . .
N2 C8 C7 104.8(3) . .
N2 C8 H8A 127.6 . .
C7 C8 H8A 127.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O13 1.9712(15) 4_666
Co1 O12 1.9828(16) .
Co1 O21 2.0010(16) .
Co1 Br1 2.4059(4) .
Co2 O11 2.0283(15) .
Co2 O11 2.0283(15) 3_657
Co2 O14 2.0596(16) 4_666
Co2 O14 2.0596(16) 2_546
Co2 O21 2.1910(16) 3_657
Co2 O21 2.1910(16) .
C11 C16 1.391(3) .
C11 C12 1.397(4) .
C11 C17 1.491(3) .
C12 C13 1.380(3) .
C12 H12A 0.9500 .
C13 C14 1.401(3) .
C13 H13A 0.9500 .
C14 C15 1.384(3) .
C14 C18 1.492(3) .
C15 C16 1.388(3) .
C15 H15A 0.9500 .
C16 H16A 0.9500 .
C17 O12 1.256(3) .
C17 O11 1.263(3) .
C18 O14 1.250(3) .
C18 O13 1.273(3) .
O13 Co1 1.9712(15) 4_565
O14 Co2 2.0596(16) 2_556
C21 C22 1.389(3) .
C21 C23 1.405(3) .
C21 C24 1.500(4) .
C22 C23 1.378(4) 3_647
C22 H22A 0.9500 .
C23 C22 1.378(4) 3_647
C23 H23A 0.9500 .
C24 O22 1.228(3) .
C24 O21 1.312(3) .
N1 C7 1.361(4) .
N1 C6 1.377(4) .
N1 C1 1.452(4) .
N2 C6 1.286(4) .
N2 C8 1.352(4) .
N2 C5 1.451(4) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.551(6) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 C4 1.522(5) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.464(4) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9500 .
C7 C8 1.378(5) .
C7 H7A 0.9500 .
C8 H8A 0.9500 .
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
C16 C11 C12 C13 -0.6(4) . .
C17 C11 C12 C13 178.1(2) . .
C11 C12 C13 C14 1.0(4) . .
C12 C13 C14 C15 -0.5(4) . .
C12 C13 C14 C18 -178.6(2) . .
C13 C14 C15 C16 -0.5(4) . .
C18 C14 C15 C16 177.6(2) . .
C14 C15 C16 C11 0.9(4) . .
C12 C11 C16 C15 -0.4(4) . .
C17 C11 C16 C15 -179.1(2) . .
C16 C11 C17 O12 -2.6(3) . .
C12 C11 C17 O12 178.7(2) . .
C16 C11 C17 O11 176.8(2) . .
C12 C11 C17 O11 -1.9(3) . .
C15 C14 C18 O14 -160.3(2) . .
C13 C14 C18 O14 17.8(3) . .
C15 C14 C18 O13 19.0(3) . .
C13 C14 C18 O13 -162.9(2) . .
O12 C17 O11 Co2 19.5(4) . .
C11 C17 O11 Co2 -159.86(16) . .
O11 Co2 O11 C17 53(100) 3_657 .
O14 Co2 O11 C17 -69.5(2) 4_666 .
O14 Co2 O11 C17 110.5(2) 2_546 .
O21 Co2 O11 C17 -159.9(2) 3_657 .
O21 Co2 O11 C17 20.1(2) . .
O11 C17 O12 Co1 -13.1(3) . .
C11 C17 O12 Co1 166.29(15) . .
O13 Co1 O12 C17 89.91(19) 4_666 .
O21 Co1 O12 C17 -33.03(19) . .
Br1 Co1 O12 C17 -156.30(17) . .
O14 C18 O13 Co1 -4.5(3) . 4_565
C14 C18 O13 Co1 176.28(16) . 4_565
O13 C18 O14 Co2 11.2(5) . 2_556
C14 C18 O14 Co2 -169.6(2) . 2_556
C23 C21 C22 C23 0.1(4) . 3_647
C24 C21 C22 C23 178.1(2) . 3_647
C22 C21 C23 C22 -0.1(4) . 3_647
C24 C21 C23 C22 -178.1(2) . 3_647
C22 C21 C24 O22 -3.9(3) . .
C23 C21 C24 O22 174.0(2) . .
C22 C21 C24 O21 178.9(2) . .
C23 C21 C24 O21 -3.1(3) . .
O22 C24 O21 Co1 -14.3(2) . .
C21 C24 O21 Co1 162.78(16) . .
O22 C24 O21 Co2 98.9(2) . .
C21 C24 O21 Co2 -84.0(2) . .
O13 Co1 O21 C24 70.71(14) 4_666 .
O12 Co1 O21 C24 -170.11(13) . .
Br1 Co1 O21 C24 -58.98(13) . .
O13 Co1 O21 Co2 -57.04(8) 4_666 .
O12 Co1 O21 Co2 62.13(7) . .
Br1 Co1 O21 Co2 173.26(2) . .
O11 Co2 O21 C24 -170.60(17) . .
O11 Co2 O21 C24 9.40(17) 3_657 .
O14 Co2 O21 C24 -75.73(17) 4_666 .
O14 Co2 O21 C24 104.27(17) 2_546 .
O21 Co2 O21 C24 -146(72) 3_657 .
O11 Co2 O21 Co1 -54.41(7) . .
O11 Co2 O21 Co1 125.59(7) 3_657 .
O14 Co2 O21 Co1 40.46(6) 4_666 .
O14 Co2 O21 Co1 -139.54(6) 2_546 .
O21 Co2 O21 Co1 -30(72) 3_657 .
C2 C3 C4 C5 -93.8(4) . .
C6 N2 C5 C4 -105.5(3) . .
C8 N2 C5 C4 72.4(4) . .
C3 C4 C5 N2 58.7(4) . .
C8 N2 C6 N1 -0.3(3) . .
C5 N2 C6 N1 177.9(3) . .
C7 N1 C6 N2 -2.3(3) . .
C1 N1 C6 N2 -178.9(3) . .
C6 N1 C7 C8 3.9(3) . .
C1 N1 C7 C8 -179.6(3) . .
C6 N2 C8 C7 2.6(3) . .
C5 N2 C8 C7 -175.5(3) . .
N1 C7 C8 N2 -4.0(3) . .
