#------------------------------------------------------------------------------
#$Date: 2015-12-09 16:50:26 +0200 (Wed, 09 Dec 2015) $
#$Revision: 171240 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/70/7037010.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_7037010
loop_
_publ_author_name
'Sevastianova, Tatiana N.'
'Bodensteiner, Michael'
'Maulieva, Albina F.'
'Davydova, Elena I.'
'Virovets, Alexander V.'
'Peresypkina, Eugenia V.'
'Balázs, Gábor'
'Graßl, Christian'
'Seidl, Michael'
'Scheer, Manfred'
'Frenking, Gernot'
'Berezovskaya, Ekaterina A.'
'Kazakov, Igor V.'
'Khoroshilova, Olesya V.'
'Timoshkin, Alexey Y.'
_publ_section_title
;
 Versatile structures of group 13 metal halide complexes with 4,4'-bipy:
 from 1D coordination polymers to 2D and 3D metal-organic frameworks.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              20648
_journal_page_last               20658
_journal_paper_doi               10.1039/c5dt03192c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety
'0.5(C40 H32 Cl4 Ga2 N8), 0.5(Cl8 Ga2), 2(C10 H8 N2)'
_chemical_formula_sum            'C40 H32 Cl6 Ga2 N8'
_chemical_formula_weight         976.87
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-09-17
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2015.09.16 svn.r3215 for OlexSys, GUI svn.r5097)
;
_audit_update_record
;
2015-09-23 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.34720(10)
_cell_length_b                   15.88050(10)
_cell_length_c                   16.08530(10)
_cell_measurement_reflns_used    14553
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      66.4740
_cell_measurement_theta_min      3.8522
_cell_volume                     4175.77(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR97 (Burla et al., 2007)'
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean 10.5431
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27755
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.578
_diffrn_reflns_theta_max         66.578
_diffrn_reflns_theta_min         3.855
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.443
_exptl_absorpt_correction_T_max  0.569
_exptl_absorpt_correction_T_min  0.316
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.3206
_exptl_crystal_size_mid          0.2045
_exptl_crystal_size_min          0.1542
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0394P)²+1.6993P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0734
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3369
_reflns_number_total             3689
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt03192c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7037006--7037016.cif.'
_cod_database_code               7037010
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: Cl3A(0.5) Cl4A(0.5) Cl3B(0.5) Cl4B(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C4(H4), C6(H6), C7(H7), C1(H1), C5(H5), C18(H18), C15(H15), C12(H12),
 C2(H2), C20(H20), C16(H16), C11(H11), C10(H10), C17(H17), C21(H21)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x, y-1/2, z-1/2'
'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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.49656(2) 0.7500 0.2500 0.01544(9) Uani 1 2 d S T P . .
Ga2 Ga 0.51804(2) 0.7500 -0.2500 0.04295(12) Uani 1 2 d S T P . .
Cl1 Cl 0.63839(3) 0.7500 0.2500 0.02010(12) Uani 1 2 d S T P . .
Cl2 Cl 0.35582(3) 0.7500 0.2500 0.02024(12) Uani 1 2 d S T P . .
Cl3A Cl 0.60575(13) 0.72970(15) -0.15274(14) 0.0522(4) Uani 0.5 1 d . . . A 1
Cl4A Cl 0.45321(17) 0.62597(13) -0.24892(17) 0.0706(6) Uani 0.5 1 d . . . A 1
Cl3B Cl 0.58163(18) 0.74934(19) -0.12959(16) 0.0791(8) Uani 0.5 1 d . . . A 2
Cl4B Cl 0.43405(13) 0.65222(13) -0.27074(15) 0.0616(5) Uani 0.5 1 d . . . A 2
N1 N 0.49673(7) 0.65663(7) 0.34290(7) 0.0177(3) Uani 1 1 d . . . . .
N2 N 0.49783(7) 0.65581(7) 0.15783(8) 0.0178(3) Uani 1 1 d . . . . .
N5 N 0.70147(11) 0.28101(9) 0.02110(10) 0.0428(4) Uani 1 1 d . . . . .
C9 C 0.55043(9) 0.60282(9) 0.02960(9) 0.0246(3) Uani 1 1 d . . . . .
H9 H 0.5861 0.6103 -0.0164 0.030 Uiso 1 1 calc R . . . .
N4 N 0.7500 0.5000 0.74604(13) 0.0503(7) Uani 1 2 d S T P . .
C19 C 0.73976(9) 0.45428(10) 0.02264(10) 0.0258(3) Uani 1 1 d . . . . .
C3 C 0.49930(8) 0.53308(9) 0.46727(9) 0.0183(3) Uani 1 1 d . . . . .
N3 N 0.7500 0.5000 0.30299(12) 0.0312(4) Uani 1 2 d S T P . .
C4 C 0.54795(9) 0.52688(9) 0.39650(9) 0.0214(3) Uani 1 1 d . . . . .
H4 H 0.5826 0.4794 0.3891 0.026 Uiso 1 1 calc R . . . .
C6 C 0.44797(9) 0.58869(9) 0.16152(9) 0.0218(3) Uani 1 1 d . . . . .
H6 H 0.4109 0.5843 0.2068 0.026 Uiso 1 1 calc R . . . .
C14 C 0.7500 0.5000 0.57063(14) 0.0282(5) Uani 1 2 d S T P . .
C7 C 0.44845(9) 0.52596(9) 0.10232(9) 0.0231(3) Uani 1 1 d . . . . .
H7 H 0.4138 0.4783 0.1086 0.028 Uiso 1 1 calc R . . . .
C1 C 0.44883(9) 0.66301(9) 0.41076(9) 0.0226(3) Uani 1 1 d . . . . .
H1 H 0.4131 0.7100 0.4154 0.027 Uiso 1 1 calc R . . . .
C13 C 0.7500 0.5000 0.47816(15) 0.0247(4) Uani 1 2 d S T P . .
C5 C 0.54602(9) 0.58935(9) 0.33718(9) 0.0202(3) Uani 1 1 d . . . . .
H5 H 0.5810 0.5846 0.2903 0.024 Uiso 1 1 calc R . . . .
C18 C 0.74285(9) 0.40689(10) -0.05021(10) 0.0284(3) Uani 1 1 d . . . . .
H18 H 0.7580 0.4327 -0.1012 0.034 Uiso 1 1 calc R . . . .
C15 C 0.78319(12) 0.43374(11) 0.61592(11) 0.0376(4) Uani 1 1 d . . . . .
H15 H 0.8069 0.3870 0.5880 0.045 Uiso 1 1 calc R . . . .
C12 C 0.74746(9) 0.42511(10) 0.43294(10) 0.0262(3) Uani 1 1 d . . . . .
H12 H 0.7460 0.3724 0.4608 0.031 Uiso 1 1 calc R . . . .
C8 C 0.49959(8) 0.53230(9) 0.03337(9) 0.0191(3) Uani 1 1 d . . . . .
C2 C 0.44947(9) 0.60428(9) 0.47367(9) 0.0234(3) Uani 1 1 d . . . . .
H2 H 0.4161 0.6121 0.5214 0.028 Uiso 1 1 calc R . . . .
C20 C 0.71665(12) 0.41216(11) 0.09468(11) 0.0368(4) Uani 1 1 d . . . . .
H20 H 0.7133 0.4414 0.1461 0.044 Uiso 1 1 calc R . . . .
C16 C 0.78142(14) 0.43636(12) 0.70201(12) 0.0476(5) Uani 1 1 d . . . . .
H16 H 0.8039 0.3900 0.7316 0.057 Uiso 1 1 calc R . . . .
C11 C 0.74715(9) 0.42844(10) 0.34703(10) 0.0285(3) Uani 1 1 d . . . . .
H11 H 0.7448 0.3768 0.3174 0.034 Uiso 1 1 calc R . . . .
C10 C 0.54893(9) 0.66150(9) 0.09244(9) 0.0233(3) Uani 1 1 d . . . . .
H10 H 0.5854 0.7079 0.0896 0.028 Uiso 1 1 calc R . . . .
C17 C 0.72372(11) 0.32215(11) -0.04770(11) 0.0345(4) Uani 1 1 d . . . . .
H17 H 0.7266 0.2912 -0.0982 0.041 Uiso 1 1 calc R . . . .
C21 C 0.69859(14) 0.32696(11) 0.09070(12) 0.0450(5) Uani 1 1 d . . . . .
H21 H 0.6831 0.2994 0.1407 0.054 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 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
Cl2 Ga1 Cl1 180.0 . .
N1 Ga1 Cl1 89.92(3) . .
N1 Ga1 Cl1 89.92(3) 3_565 .
N1 Ga1 Cl2 90.08(3) . .
N1 Ga1 Cl2 90.08(3) 3_565 .
N1 Ga1 N1 179.85(6) . 3_565
N1 Ga1 N2 89.97(5) . .
N1 Ga1 N2 90.03(5) 3_565 .
N1 Ga1 N2 90.03(5) . 3_565
N1 Ga1 N2 89.97(5) 3_565 3_565
N2 Ga1 Cl1 89.43(3) . .
N2 Ga1 Cl1 89.43(3) 3_565 .
N2 Ga1 Cl2 90.57(3) 3_565 .
N2 Ga1 Cl2 90.57(3) . .
N2 Ga1 N2 178.86(6) . 3_565
Cl3A Ga2 Cl3A 96.18(11) . 3_564
Cl3A Ga2 Cl4A 100.28(9) . .
Cl3A Ga2 Cl4A 117.03(9) . 3_564
Cl3A Ga2 Cl4A 100.28(9) 3_564 3_564
Cl3A Ga2 Cl4A 117.03(9) 3_564 .
Cl4A Ga2 Cl4A 123.44(12) . 3_564
Cl3B Ga2 Cl3B 123.55(14) 3_564 .
Cl4B Ga2 Cl3B 99.95(10) . 3_564
Cl4B Ga2 Cl3B 116.47(10) . .
Cl4B Ga2 Cl3B 99.95(10) 3_564 .
Cl4B Ga2 Cl3B 116.47(10) 3_564 3_564
Cl4B Ga2 Cl4B 98.31(12) 3_564 .
C1 N1 Ga1 121.43(9) . .
C5 N1 Ga1 120.88(9) . .
C5 N1 C1 117.69(12) . .
C6 N2 Ga1 121.77(9) . .
C6 N2 C10 117.66(12) . .
C10 N2 Ga1 120.57(9) . .
C17 N5 C21 115.88(15) . .
C8 C9 H9 120.0 . .
C10 C9 H9 120.0 . .
C10 C9 C8 120.07(14) . .
C16 N4 C16 116.0(2) 2_665 .
C18 C19 C19 121.20(10) . 2_665
C20 C19 C19 121.99(10) . 2_665
C20 C19 C18 116.81(15) . .
C4 C3 C3 121.35(16) . 5_666
C4 C3 C2 116.77(13) . .
C2 C3 C3 121.88(16) . 5_666
C11 N3 C11 116.2(2) . 2_665
C3 C4 H4 119.9 . .
C5 C4 C3 120.18(13) . .
C5 C4 H4 119.9 . .
N2 C6 H6 118.7 . .
N2 C6 C7 122.66(13) . .
C7 C6 H6 118.7 . .
C15 C14 C13 121.60(11) 2_665 .
C15 C14 C13 121.60(11) . .
C15 C14 C15 116.8(2) . 2_665
C6 C7 H7 120.0 . .
C6 C7 C8 120.09(13) . .
C8 C7 H7 120.0 . .
N1 C1 H1 118.6 . .
N1 C1 C2 122.71(13) . .
C2 C1 H1 118.6 . .
C12 C13 C14 121.44(11) . .
C12 C13 C14 121.44(11) 2_665 .
C12 C13 C12 117.1(2) . 2_665
N1 C5 C4 122.69(13) . .
N1 C5 H5 118.7 . .
C4 C5 H5 118.7 . .
C19 C18 H18 120.2 . .
C17 C18 C19 119.54(16) . .
C17 C18 H18 120.2 . .
C14 C15 H15 120.2 . .
C16 C15 C14 119.53(17) . .
C16 C15 H15 120.2 . .
C13 C12 H12 120.4 . .
C11 C12 C13 119.26(15) . .
C11 C12 H12 120.4 . .
C9 C8 C8 121.17(16) . 5_665
C7 C8 C9 116.75(14) . .
C7 C8 C8 122.08(16) . 5_665
C3 C2 H2 120.0 . .
C1 C2 C3 119.91(13) . .
C1 C2 H2 120.0 . .
C19 C20 H20 120.4 . .
C21 C20 C19 119.27(16) . .
C21 C20 H20 120.4 . .
N4 C16 C15 124.06(18) . .
N4 C16 H16 118.0 . .
C15 C16 H16 118.0 . .
N3 C11 C12 124.09(15) . .
N3 C11 H11 118.0 . .
C12 C11 H11 118.0 . .
N2 C10 C9 122.69(13) . .
N2 C10 H10 118.7 . .
C9 C10 H10 118.7 . .
N5 C17 C18 124.19(16) . .
N5 C17 H17 117.9 . .
C18 C17 H17 117.9 . .
N5 C21 C20 124.31(17) . .
N5 C21 H21 117.8 . .
C20 C21 H21 117.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga1 Cl1 2.3186(5) .
Ga1 Cl2 2.3006(5) .
Ga1 N1 2.1052(12) 3_565
Ga1 N1 2.1052(12) .
Ga1 N2 2.1061(12) .
Ga1 N2 2.1062(12) 3_565
Ga2 Cl3A 2.146(2) .
Ga2 Cl3A 2.146(2) 3_564
Ga2 Cl4A 2.237(3) .
Ga2 Cl4A 2.237(3) 3_564
Ga2 Cl3B 2.198(3) .
Ga2 Cl3B 2.198(3) 3_564
Ga2 Cl4B 2.099(2) .
Ga2 Cl4B 2.099(2) 3_564
N1 C1 1.3472(19) .
N1 C5 1.3413(18) .
N2 C6 1.3432(19) .
N2 C10 1.3462(19) .
N5 C17 1.336(2) .
N5 C21 1.337(2) .
C9 H9 0.9500 .
C9 C8 1.396(2) .
C9 C10 1.375(2) .
N4 C16 1.337(2) .
N4 C16 1.337(2) 2_665
C19 C19 1.490(3) 2_665
C19 C18 1.394(2) .
C19 C20 1.390(2) .
C3 C3 1.488(3) 5_666
C3 C4 1.392(2) .
C3 C2 1.397(2) .
N3 C11 1.340(2) 2_665
N3 C11 1.340(2) .
C4 H4 0.9500 .
C4 C5 1.377(2) .
C6 H6 0.9500 .
C6 C7 1.378(2) .
C14 C13 1.487(3) .
C14 C15 1.390(2) .
C14 C15 1.390(2) 2_665
C7 H7 0.9500 .
C7 C8 1.392(2) .
C1 H1 0.9500 .
C1 C2 1.376(2) .
C13 C12 1.395(2) 2_665
C13 C12 1.395(2) .
C5 H5 0.9500 .
C18 H18 0.9500 .
C18 C17 1.382(2) .
C15 H15 0.9500 .
C15 C16 1.386(3) .
C12 H12 0.9500 .
C12 C11 1.383(2) .
C8 C8 1.485(3) 5_665
C2 H2 0.9500 .
C20 H20 0.9500 .
C20 C21 1.386(3) .
C16 H16 0.9500 .
C11 H11 0.9500 .
C10 H10 0.9500 .
C17 H17 0.9500 .
C21 H21 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
Ga1 N1 C1 C2 -177.98(11) . .
Ga1 N1 C5 C4 -179.94(11) . .
Ga1 N2 C6 C7 -179.31(11) . .
Ga1 N2 C10 C9 -178.19(12) . .
N1 C1 C2 C3 -2.1(2) . .
N2 C6 C7 C8 -2.7(2) . .
C19 C19 C18 C17 179.76(17) 2_665 .
C19 C19 C20 C21 -179.80(19) 2_665 .
C19 C18 C17 N5 0.3(3) . .
C19 C20 C21 N5 -0.2(3) . .
C3 C3 C4 C5 -179.45(16) 5_666 .
C3 C3 C2 C1 -178.60(16) 5_666 .
C3 C4 C5 N1 -2.0(2) . .
C4 C3 C2 C1 1.5(2) . .
C6 N2 C10 C9 1.4(2) . .
C6 C7 C8 C9 1.8(2) . .
C6 C7 C8 C8 -178.04(16) . 5_665
C14 C13 C12 C11 179.67(10) . .
C14 C15 C16 N4 -0.7(3) . .
C1 N1 C5 C4 1.4(2) . .
C13 C14 C15 C16 -179.68(14) . .
C13 C12 C11 N3 0.7(2) . .
C5 N1 C1 C2 0.7(2) . .
C18 C19 C20 C21 0.3(3) . .
C15 C14 C13 C12 29.27(11) 2_665 2_665
C15 C14 C13 C12 -150.73(11) 2_665 .
C15 C14 C13 C12 29.28(11) . .
C15 C14 C13 C12 -150.72(11) . 2_665
C15 C14 C15 C16 0.32(14) 2_665 .
C12 C13 C12 C11 -0.33(10) 2_665 .
C8 C9 C10 N2 -2.2(2) . .
C2 C3 C4 C5 0.5(2) . .
C20 C19 C18 C17 -0.3(2) . .
C16 N4 C16 C15 0.35(15) 2_665 .
C11 N3 C11 C12 -0.36(11) 2_665 .
C10 N2 C6 C7 1.1(2) . .
C10 C9 C8 C7 0.6(2) . .
C10 C9 C8 C8 -179.59(16) . 5_665
C17 N5 C21 C20 0.2(3) . .
C21 N5 C17 C18 -0.3(3) . .
