#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:05:35 +0100 (vie 25 de mar de 2016) $
#$Revision: 179825 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/21/7012199.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_7012199
loop_
_publ_author_name
'Deng, Hong'
'Cai, Jiwen'
'Xu, Hong'
'Zhang, Hao'
'Ji, Liang-Nian'
_publ_section_title
;
 Ruthenium(ii) complexes containing asymmetric ligands: synthesis,
 characterization, crystal structure and DNA-binding
;
_journal_issue                   3
_journal_name_full               'Dalton Transactions'
_journal_page_first              325
_journal_paper_doi               10.1039/b208400g
_journal_year                    2003
_chemical_formula_sum            'C17 H9 N5'
_chemical_formula_weight         283.29
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                 106.140(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   11.133(10)
_cell_length_b                   26.01(2)
_cell_length_c                   13.574(12)
_cell_measurement_temperature    293(2)
_cell_volume                     3776(6)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11008
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         4092
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0467
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1672
_reflns_number_gt                2375
_reflns_number_total             4092
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b208400g.txt
_cod_data_source_block           dta
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3775(6)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7012199
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
C2 C -0.1659(8) 0.1004(3) 0.6432(6) 0.062(2) Uani 1 1 d . . .
H2A H -0.1913 0.0697 0.6665 0.075 Uiso 1 1 calc R . .
N2 N -0.0653(5) 0.17996(19) 0.6868(4) 0.0512(14) Uani 1 1 d . . .
N3 N 0.0011(4) 0.27329(17) 0.6307(3) 0.0413(11) Uani 1 1 d . . .
N4 N -0.0816(4) 0.24797(17) 0.4547(3) 0.0469(12) Uani 1 1 d . . .
N5 N -0.0493(4) 0.29344(18) 0.4197(4) 0.0483(12) Uani 1 1 d . . .
C19 C 0.3323(6) 0.7277(2) 0.1431(5) 0.0518(17) Uani 1 1 d . . .
H19A H 0.3042 0.7578 0.1664 0.062 Uiso 1 1 calc R . .
N7 N 0.4451(5) 0.65001(18) 0.1878(4) 0.0445(12) Uani 1 1 d . . .
N8 N 0.5189(4) 0.55822(16) 0.1318(3) 0.0388(10) Uani 1 1 d . . .
N9 N 0.4344(4) 0.58235(17) -0.0452(3) 0.0457(12) Uani 1 1 d . . .
N10 N 0.4653(4) 0.53672(18) -0.0796(3) 0.0476(12) Uani 1 1 d . . .
C36 C 0.4575(8) -0.0630(3) 0.0410(6) 0.068(2) Uani 1 1 d . . .
H36A H 0.4904 -0.0922 0.0188 0.082 Uiso 1 1 calc R . .
N12 N 0.3433(5) 0.0141(2) -0.0052(5) 0.0508(14) Uani 1 1 d . . .
N13 N 0.2682(5) 0.10563(17) 0.0502(4) 0.0399(11) Uani 1 1 d . . .
N14 N 0.3550(4) 0.08148(18) 0.2259(4) 0.0443(13) Uani 1 1 d . . .
N15 N 0.3240(5) 0.12726(17) 0.2615(4) 0.0424(12) Uani 1 1 d . . .
C1 C -0.1026(7) 0.1348(2) 0.7133(5) 0.0613(17) Uani 1 1 d . . .
H1A H -0.0845 0.1265 0.7826 0.074 Uiso 1 1 calc R . .
N1 N -0.1935(6) 0.1083(2) 0.5426(4) 0.0685(16) Uani 1 1 d . . .
C3 C -0.1549(7) 0.1529(3) 0.5156(6) 0.0572(18) Uani 1 1 d . . .
H3A H -0.1702 0.1600 0.4460 0.069 Uiso 1 1 calc R . .
C4 C -0.0928(5) 0.18967(19) 0.5857(4) 0.0407(13) Uani 1 1 d . . .
C5 C -0.0549(6) 0.2404(2) 0.5547(5) 0.0409(14) Uani 1 1 d . . .
C6 C 0.0322(5) 0.31679(19) 0.5964(4) 0.0398(12) Uani 1 1 d . . .
C7 C 0.0979(5) 0.3611(2) 0.6532(5) 0.0379(13) Uani 1 1 d . . .
C8 C 0.1456(7) 0.3736(2) 0.7541(5) 0.0497(16) Uani 1 1 d . . .
H8A H 0.1353 0.3517 0.8053 0.060 Uiso 1 1 calc R . .
C9 C 0.2104(6) 0.4202(2) 0.7793(6) 0.0526(18) Uani 1 1 d . . .
H9A H 0.2420 0.4288 0.8481 0.063 Uiso 1 1 calc R . .
C10 C 0.2291(6) 0.4534(2) 0.7071(5) 0.0536(17) Uani 1 1 d . . .
H10A H 0.2745 0.4834 0.7275 0.064 Uiso 1 1 calc R . .
C11 C 0.1791(6) 0.4423(2) 0.5998(5) 0.0436(16) Uani 1 1 d . . .
C12 C 0.1883(6) 0.4714(2) 0.5152(6) 0.057(2) Uani 1 1 d . . .
H12A H 0.2300 0.5028 0.5253 0.069 Uiso 1 1 calc R . .
C13 C 0.1355(7) 0.4535(3) 0.4170(6) 0.0552(18) Uani 1 1 d . . .
H13A H 0.1441 0.4732 0.3622 0.066 Uiso 1 1 calc R . .
C14 C 0.0698(6) 0.4073(2) 0.3957(6) 0.0490(17) Uani 1 1 d . . .
H14A H 0.0337 0.3967 0.3285 0.059 Uiso 1 1 calc R . .
C15 C 0.1140(6) 0.3960(2) 0.5781(5) 0.0394(14) Uani 1 1 d . . .
C16 C 0.0600(6) 0.3779(2) 0.4769(5) 0.0404(14) Uani 1 1 d . . .
C17 C 0.0068(5) 0.32729(18) 0.4889(4) 0.0396(12) Uani 1 1 d . . .
C18 C 0.4004(6) 0.6937(2) 0.2127(5) 0.0531(15) Uani 1 1 d . . .
H18A H 0.4166 0.7018 0.2819 0.064 Uiso 1 1 calc R . .
N6 N 0.3044(5) 0.71906(18) 0.0418(4) 0.0541(13) Uani 1 1 d . . .
C20 C 0.3506(5) 0.6755(2) 0.0150(5) 0.0441(15) Uani 1 1 d . . .
H20A H 0.3372 0.6684 -0.0544 0.053 Uiso 1 1 calc R . .
C21 C 0.4177(5) 0.64044(19) 0.0863(4) 0.0376(12) Uani 1 1 d . . .
C22 C 0.4604(5) 0.5907(2) 0.0556(4) 0.0371(13) Uani 1 1 d . . .
C23 C 0.5497(5) 0.51418(19) 0.0981(4) 0.0365(11) Uani 1 1 d . . .
C24 C 0.6148(5) 0.4700(2) 0.1545(4) 0.0372(13) Uani 1 1 d . . .
C25 C 0.6673(6) 0.4588(2) 0.2574(5) 0.0434(15) Uani 1 1 d . . .
H25A H 0.6622 0.4819 0.3084 0.052 Uiso 1 1 calc R . .
C26 C 0.7279(6) 0.4118(2) 0.2816(5) 0.0476(17) Uani 1 1 d . . .
H26A H 0.7649 0.4042 0.3503 0.057 Uiso 1 1 calc R . .
C27 C 0.7362(6) 0.3761(2) 0.2098(5) 0.0492(16) Uani 1 1 d . . .
H27A H 0.7769 0.3450 0.2303 0.059 Uiso 1 1 calc R . .
C28 C 0.6824(6) 0.3865(2) 0.1034(5) 0.0409(14) Uani 1 1 d . . .
C29 C 0.6816(6) 0.3546(2) 0.0184(6) 0.0497(17) Uani 1 1 d . . .
H29A H 0.7186 0.3223 0.0288 0.060 Uiso 1 1 calc R . .
C30 C 0.6254(7) 0.3718(2) -0.0796(6) 0.0536(17) Uani 1 1 d . . .
H30A H 0.6260 0.3503 -0.1342 0.064 Uiso 1 1 calc R . .
C31 C 0.5676(6) 0.4199(2) -0.1016(5) 0.0437(16) Uani 1 1 d . . .
H31A H 0.5303 0.4300 -0.1689 0.052 Uiso 1 1 calc R . .
C32 C 0.6238(5) 0.4338(2) 0.0811(5) 0.0386(13) Uani 1 1 d . . .
C33 C 0.5675(6) 0.4516(2) -0.0210(5) 0.0387(14) Uani 1 1 d . . .
C34 C 0.5206(5) 0.50288(19) -0.0090(4) 0.0375(12) Uani 1 1 d . . .
C35 C 0.3877(6) -0.0298(2) -0.0307(5) 0.0551(17) Uani 1 1 d . . .
H35A H 0.3708 -0.0384 -0.0998 0.066 Uiso 1 1 calc R . .
N11 N 0.4797(6) -0.0550(2) 0.1395(5) 0.0632(16) Uani 1 1 d . . .
C37 C 0.4348(6) -0.0115(2) 0.1648(6) 0.0525(18) Uani 1 1 d . . .
H37A H 0.4480 -0.0042 0.2341 0.063 Uiso 1 1 calc R . .
C38 C 0.3699(5) 0.0233(2) 0.0945(5) 0.0376(13) Uani 1 1 d . . .
C39 C 0.3277(6) 0.0733(2) 0.1258(5) 0.0385(14) Uani 1 1 d . . .
C40 C 0.2359(5) 0.14947(18) 0.0841(5) 0.0346(12) Uani 1 1 d . . .
C41 C 0.1682(5) 0.1933(2) 0.0274(5) 0.0379(14) Uani 1 1 d . . .
C42 C 0.1185(6) 0.2047(2) -0.0733(5) 0.0461(16) Uani 1 1 d . . .
H42A H 0.1266 0.1822 -0.1243 0.055 Uiso 1 1 calc R . .
C43 C 0.0544(6) 0.2517(2) -0.0986(6) 0.0490(17) Uani 1 1 d . . .
H43A H 0.0182 0.2596 -0.1673 0.059 Uiso 1 1 calc R . .
C44 C 0.0437(6) 0.2863(2) -0.0248(6) 0.0509(17) Uani 1 1 d . . .
H44A H 0.0004 0.3169 -0.0445 0.061 Uiso 1 1 calc R . .
C45 C 0.0976(6) 0.2759(2) 0.0806(5) 0.0457(16) Uani 1 1 d . . .
C46 C 0.0928(6) 0.3063(2) 0.1654(5) 0.0481(17) Uani 1 1 d . . .
H46A H 0.0521 0.3379 0.1548 0.058 Uiso 1 1 calc R . .
C47 C 0.1476(6) 0.2897(2) 0.2632(5) 0.0482(16) Uani 1 1 d . . .
H47A H 0.1422 0.3102 0.3178 0.058 Uiso 1 1 calc R . .
C48 C 0.2119(6) 0.2426(2) 0.2843(5) 0.0452(16) Uani 1 1 d . . .
H48A H 0.2507 0.2326 0.3515 0.054 Uiso 1 1 calc R . .
C49 C 0.1594(6) 0.2289(2) 0.1038(5) 0.0379(14) Uani 1 1 d . . .
C50 C 0.2160(6) 0.2117(2) 0.2033(5) 0.0412(15) Uani 1 1 d . . .
C51 C 0.2643(5) 0.1604(2) 0.1910(4) 0.0366(13) Uani 1 1 d . . .
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 0.0000 '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 0.0000 '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
_geom_angle_publ_flag
N1 C2 C1 123.1(7) . . ?
C1 N2 C4 116.3(6) . . ?
C6 N3 C5 112.8(5) . . ?
C5 N4 N5 118.9(5) . . ?
C17 N5 N4 116.9(5) . . ?
N6 C19 C18 121.8(6) . . ?
C18 N7 C21 115.2(5) . . ?
C23 N8 C22 113.3(5) . . ?
C22 N9 N10 119.5(5) . . ?
C34 N10 N9 116.5(5) . . ?
N11 C36 C35 122.4(7) . . ?
C38 N12 C35 115.3(6) . . ?
C40 N13 C39 113.4(5) . . ?
C39 N14 N15 119.6(5) . . ?
C51 N15 N14 116.1(5) . . ?
N2 C1 C2 122.3(7) . . ?
C3 N1 C2 114.8(6) . . ?
N1 C3 C4 123.4(7) . . ?
N2 C4 C3 119.9(5) . . ?
N2 C4 C5 117.1(5) . . ?
C3 C4 C5 123.0(6) . . ?
N4 C5 N3 127.8(5) . . ?
N4 C5 C4 115.1(5) . . ?
N3 C5 C4 117.0(5) . . ?
N3 C6 C17 122.1(5) . . ?
N3 C6 C7 129.5(5) . . ?
C17 C6 C7 108.3(4) . . ?
C8 C7 C15 118.6(6) . . ?
C8 C7 C6 135.7(6) . . ?
C15 C7 C6 105.7(5) . . ?
C7 C8 C9 118.8(6) . . ?
C10 C9 C8 122.8(7) . . ?
C9 C10 C11 120.5(6) . . ?
C15 C11 C12 116.5(6) . . ?
C15 C11 C10 114.8(5) . . ?
C12 C11 C10 128.7(6) . . ?
C13 C12 C11 119.9(6) . . ?
C12 C13 C14 123.3(7) . . ?
C16 C14 C13 117.9(7) . . ?
C11 C15 C7 124.4(5) . . ?
C11 C15 C16 123.2(5) . . ?
C7 C15 C16 112.4(5) . . ?
C14 C16 C15 119.1(6) . . ?
C14 C16 C17 135.5(6) . . ?
C15 C16 C17 105.4(5) . . ?
N5 C17 C6 121.4(5) . . ?
N5 C17 C16 130.3(5) . . ?
C6 C17 C16 108.2(5) . . ?
N7 C18 C19 124.0(6) . . ?
C20 N6 C19 115.2(5) . . ?
N6 C20 C21 122.7(6) . . ?
N7 C21 C20 121.1(5) . . ?
N7 C21 C22 116.8(5) . . ?
C20 C21 C22 122.1(5) . . ?
N9 C22 N8 127.0(5) . . ?
N9 C22 C21 115.9(5) . . ?
N8 C22 C21 117.1(5) . . ?
N8 C23 C34 121.7(5) . . ?
N8 C23 C24 130.1(5) . . ?
C34 C23 C24 108.2(5) . . ?
C25 C24 C32 118.9(5) . . ?
C25 C24 C23 134.8(5) . . ?
C32 C24 C23 106.3(5) . . ?
C24 C25 C26 117.6(6) . . ?
C27 C26 C25 123.6(7) . . ?
C26 C27 C28 120.1(6) . . ?
C32 C28 C29 116.4(5) . . ?
C32 C28 C27 115.4(5) . . ?
C29 C28 C27 128.2(6) . . ?
C30 C29 C28 119.6(6) . . ?
C29 C30 C31 123.7(6) . . ?
C33 C31 C30 118.0(6) . . ?
C28 C32 C24 124.5(5) . . ?
C28 C32 C33 123.5(5) . . ?
C24 C32 C33 112.0(5) . . ?
C31 C33 C32 118.8(5) . . ?
C31 C33 C34 136.0(6) . . ?
C32 C33 C34 105.2(5) . . ?
N10 C34 C23 121.9(5) . . ?
N10 C34 C33 129.6(5) . . ?
C23 C34 C33 108.4(5) . . ?
N12 C35 C36 122.3(7) . . ?
C36 N11 C37 115.2(6) . . ?
N11 C37 C38 123.4(7) . . ?
N12 C38 C37 121.2(6) . . ?
N12 C38 C39 116.8(5) . . ?
C37 C38 C39 121.9(6) . . ?
N14 C39 N13 127.3(5) . . ?
N14 C39 C38 115.6(5) . . ?
N13 C39 C38 117.1(5) . . ?
N13 C40 C51 121.6(5) . . ?
N13 C40 C41 129.9(6) . . ?
C51 C40 C41 108.4(5) . . ?
C42 C41 C49 120.2(6) . . ?
C42 C41 C40 135.1(6) . . ?
C49 C41 C40 104.8(5) . . ?
C41 C42 C43 118.2(6) . . ?
C44 C43 C42 122.1(7) . . ?
C43 C44 C45 120.9(6) . . ?
C49 C45 C46 115.8(7) . . ?
C49 C45 C44 116.1(6) . . ?
C46 C45 C44 128.1(6) . . ?
C47 C46 C45 120.4(6) . . ?
C46 C47 C48 122.5(6) . . ?
C50 C48 C47 118.3(6) . . ?
C50 C49 C45 124.2(6) . . ?
C50 C49 C41 113.2(6) . . ?
C45 C49 C41 122.6(7) . . ?
C48 C50 C49 118.7(6) . . ?
C48 C50 C51 136.0(6) . . ?
C49 C50 C51 105.3(5) . . ?
N15 C51 C40 122.0(5) . . ?
N15 C51 C50 129.7(6) . . ?
C40 C51 C50 108.3(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C2 N1 1.330(9) . ?
C2 C1 1.353(10) . ?
N2 C1 1.329(7) . ?
N2 C4 1.344(7) . ?
N3 C6 1.306(7) . ?
N3 C5 1.353(8) . ?
N4 C5 1.321(8) . ?
N4 N5 1.360(6) . ?
N5 C17 1.312(7) . ?
C19 N6 1.342(8) . ?
C19 C18 1.360(8) . ?
N7 C18 1.322(7) . ?
N7 C21 1.349(7) . ?
N8 C23 1.314(6) . ?
N8 C22 1.353(7) . ?
N9 C22 1.336(7) . ?
N9 N10 1.354(6) . ?
N10 C34 1.320(7) . ?
C36 N11 1.307(9) . ?
C36 C35 1.369(10) . ?
N12 C38 1.325(8) . ?
N12 C35 1.327(7) . ?
N13 C40 1.316(7) . ?
N13 C39 1.349(7) . ?
N14 C39 1.325(8) . ?
N14 N15 1.364(7) . ?
N15 C51 1.322(7) . ?
N1 C3 1.324(8) . ?
C3 C4 1.390(9) . ?
C4 C5 1.480(8) . ?
C6 C17 1.433(8) . ?
C6 C7 1.464(8) . ?
C7 C8 1.363(9) . ?
C7 C15 1.413(9) . ?
C8 C9 1.402(9) . ?
C9 C10 1.364(10) . ?
C10 C11 1.436(10) . ?
C11 C15 1.394(7) . ?
C11 C12 1.404(9) . ?
C12 C13 1.380(10) . ?
C13 C14 1.395(9) . ?
C14 C16 1.370(9) . ?
C15 C16 1.418(9) . ?
C16 C17 1.471(8) . ?
N6 C20 1.335(7) . ?
C20 C21 1.388(8) . ?
C21 C22 1.478(7) . ?
C23 C34 1.429(8) . ?
C23 C24 1.456(8) . ?
C24 C25 1.387(8) . ?
C24 C32 1.395(8) . ?
C25 C26 1.391(8) . ?
C26 C27 1.367(9) . ?
C27 C28 1.426(10) . ?
C28 C32 1.386(8) . ?
C28 C29 1.419(9) . ?
C29 C30 1.379(10) . ?
C30 C31 1.400(9) . ?
C31 C33 1.369(8) . ?
C32 C33 1.431(8) . ?
C33 C34 1.458(8) . ?
N11 C37 1.320(8) . ?
C37 C38 1.367(9) . ?
C38 C39 1.486(8) . ?
C40 C51 1.425(8) . ?
C40 C41 1.461(8) . ?
C41 C42 1.358(9) . ?
C41 C49 1.415(8) . ?
C42 C43 1.408(9) . ?
C43 C44 1.375(9) . ?
C44 C45 1.415(10) . ?
C45 C49 1.396(9) . ?
C45 C46 1.411(9) . ?
C46 C47 1.368(9) . ?
C47 C48 1.408(9) . ?
C48 C50 1.374(9) . ?
C49 C50 1.395(9) . ?
C50 C51 1.463(8) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N4 N5 C17 -0.3(7) . . . . ?
C22 N9 N10 C34 -0.1(7) . . . . ?
C39 N14 N15 C51 1.8(8) . . . . ?
C4 N2 C1 C2 -0.6(10) . . . . ?
N1 C2 C1 N2 1.5(12) . . . . ?
C1 C2 N1 C3 -0.4(11) . . . . ?
C2 N1 C3 C4 -1.5(11) . . . . ?
C1 N2 C4 C3 -1.1(10) . . . . ?
C1 N2 C4 C5 178.4(5) . . . . ?
N1 C3 C4 N2 2.3(11) . . . . ?
N1 C3 C4 C5 -177.2(6) . . . . ?
N5 N4 C5 N3 1.0(9) . . . . ?
N5 N4 C5 C4 -179.6(5) . . . . ?
C6 N3 C5 N4 -1.2(8) . . . . ?
C6 N3 C5 C4 179.5(5) . . . . ?
N2 C4 C5 N4 178.8(6) . . . . ?
C3 C4 C5 N4 -1.7(8) . . . . ?
N2 C4 C5 N3 -1.8(7) . . . . ?
C3 C4 C5 N3 177.8(6) . . . . ?
C5 N3 C6 C17 0.6(7) . . . . ?
C5 N3 C6 C7 -177.5(5) . . . . ?
N3 C6 C7 C8 -1.4(11) . . . . ?
C17 C6 C7 C8 -179.7(7) . . . . ?
N3 C6 C7 C15 176.2(6) . . . . ?
C17 C6 C7 C15 -2.2(6) . . . . ?
C15 C7 C8 C9 -1.0(9) . . . . ?
C6 C7 C8 C9 176.3(6) . . . . ?
C7 C8 C9 C10 -0.7(11) . . . . ?
C8 C9 C10 C11 1.6(11) . . . . ?
C9 C10 C11 C15 -0.8(9) . . . . ?
C9 C10 C11 C12 179.9(6) . . . . ?
C15 C11 C12 C13 -0.7(8) . . . . ?
C10 C11 C12 C13 178.7(7) . . . . ?
C11 C12 C13 C14 1.1(11) . . . . ?
C12 C13 C14 C16 -1.5(10) . . . . ?
C12 C11 C15 C7 178.4(6) . . . . ?
C10 C11 C15 C7 -1.0(7) . . . . ?
C12 C11 C15 C16 0.7(7) . . . . ?
C10 C11 C15 C16 -178.8(7) . . . . ?
C8 C7 C15 C11 1.9(8) . . . . ?
C6 C7 C15 C11 -176.2(5) . . . . ?
C8 C7 C15 C16 179.9(6) . . . . ?
C6 C7 C15 C16 1.8(6) . . . . ?
C13 C14 C16 C15 1.3(9) . . . . ?
C13 C14 C16 C17 -176.3(6) . . . . ?
C11 C15 C16 C14 -1.0(8) . . . . ?
C7 C15 C16 C14 -179.0(5) . . . . ?
C11 C15 C16 C17 177.3(4) . . . . ?
C7 C15 C16 C17 -0.8(6) . . . . ?
N4 N5 C17 C6 -0.2(7) . . . . ?
N4 N5 C17 C16 175.7(5) . . . . ?
N3 C6 C17 N5 0.0(8) . . . . ?
C7 C6 C17 N5 178.5(5) . . . . ?
N3 C6 C17 C16 -176.7(5) . . . . ?
C7 C6 C17 C16 1.8(6) . . . . ?
C14 C16 C17 N5 0.9(11) . . . . ?
C15 C16 C17 N5 -177.0(5) . . . . ?
C14 C16 C17 C6 177.2(7) . . . . ?
C15 C16 C17 C6 -0.7(6) . . . . ?
C21 N7 C18 C19 -0.5(9) . . . . ?
N6 C19 C18 N7 0.2(10) . . . . ?
C18 C19 N6 C20 -1.4(9) . . . . ?
C19 N6 C20 C21 2.9(9) . . . . ?
C18 N7 C21 C20 1.9(8) . . . . ?
C18 N7 C21 C22 -176.9(5) . . . . ?
N6 C20 C21 N7 -3.3(9) . . . . ?
N6 C20 C21 C22 175.5(5) . . . . ?
N10 N9 C22 N8 1.6(8) . . . . ?
N10 N9 C22 C21 -177.0(4) . . . . ?
C23 N8 C22 N9 -1.0(8) . . . . ?
C23 N8 C22 C21 177.7(5) . . . . ?
N7 C21 C22 N9 -178.8(5) . . . . ?
C20 C21 C22 N9 2.4(8) . . . . ?
N7 C21 C22 N8 2.4(7) . . . . ?
C20 C21 C22 N8 -176.4(5) . . . . ?
C22 N8 C23 C34 -1.0(7) . . . . ?
C22 N8 C23 C24 178.9(5) . . . . ?
N8 C23 C24 C25 -1.4(11) . . . . ?
C34 C23 C24 C25 178.5(6) . . . . ?
N8 C23 C24 C32 -179.6(5) . . . . ?
C34 C23 C24 C32 0.3(6) . . . . ?
C32 C24 C25 C26 0.8(9) . . . . ?
C23 C24 C25 C26 -177.2(6) . . . . ?
C24 C25 C26 C27 -1.3(10) . . . . ?
C25 C26 C27 C28 0.9(10) . . . . ?
C26 C27 C28 C32 -0.1(9) . . . . ?
C26 C27 C28 C29 179.9(6) . . . . ?
C32 C28 C29 C30 0.7(9) . . . . ?
C27 C28 C29 C30 -179.3(7) . . . . ?
C28 C29 C30 C31 0.0(11) . . . . ?
C29 C30 C31 C33 0.4(10) . . . . ?
C29 C28 C32 C24 179.7(6) . . . . ?
C27 C28 C32 C24 -0.3(8) . . . . ?
C29 C28 C32 C33 -1.7(8) . . . . ?
C27 C28 C32 C33 178.3(6) . . . . ?
C25 C24 C32 C28 -0.1(9) . . . . ?
C23 C24 C32 C28 178.5(5) . . . . ?
C25 C24 C32 C33 -178.8(5) . . . . ?
C23 C24 C32 C33 -0.2(7) . . . . ?
C30 C31 C33 C32 -1.3(9) . . . . ?
C30 C31 C33 C34 179.7(7) . . . . ?
C28 C32 C33 C31 2.1(8) . . . . ?
C24 C32 C33 C31 -179.2(6) . . . . ?
C28 C32 C33 C34 -178.6(5) . . . . ?
C24 C32 C33 C34 0.1(7) . . . . ?
N9 N10 C34 C23 -1.8(8) . . . . ?
N9 N10 C34 C33 -178.3(5) . . . . ?
N8 C23 C34 N10 2.4(8) . . . . ?
C24 C23 C34 N10 -177.4(5) . . . . ?
N8 C23 C34 C33 179.7(5) . . . . ?
C24 C23 C34 C33 -0.2(6) . . . . ?
C31 C33 C34 N10 -3.9(11) . . . . ?
C32 C33 C34 N10 177.0(6) . . . . ?
C31 C33 C34 C23 179.2(7) . . . . ?
C32 C33 C34 C23 0.1(6) . . . . ?
C38 N12 C35 C36 -0.8(10) . . . . ?
N11 C36 C35 N12 3.6(13) . . . . ?
C35 C36 N11 C37 -2.9(12) . . . . ?
C36 N11 C37 C38 -0.3(11) . . . . ?
C35 N12 C38 C37 -2.4(9) . . . . ?
C35 N12 C38 C39 176.8(5) . . . . ?
N11 C37 C38 N12 3.0(10) . . . . ?
N11 C37 C38 C39 -176.0(6) . . . . ?
N15 N14 C39 N13 -1.4(9) . . . . ?
N15 N14 C39 C38 177.5(5) . . . . ?
C40 N13 C39 N14 0.1(8) . . . . ?
C40 N13 C39 C38 -178.8(5) . . . . ?
N12 C38 C39 N14 179.7(6) . . . . ?
C37 C38 C39 N14 -1.2(8) . . . . ?
N12 C38 C39 N13 -1.4(7) . . . . ?
C37 C38 C39 N13 177.7(6) . . . . ?
C39 N13 C40 C51 0.7(7) . . . . ?
C39 N13 C40 C41 -178.2(6) . . . . ?
N13 C40 C41 C42 -1.1(12) . . . . ?
C51 C40 C41 C42 179.9(7) . . . . ?
N13 C40 C41 C49 179.2(6) . . . . ?
C51 C40 C41 C49 0.2(6) . . . . ?
C49 C41 C42 C43 -2.6(9) . . . . ?
C40 C41 C42 C43 177.8(6) . . . . ?
C41 C42 C43 C44 1.6(10) . . . . ?
C42 C43 C44 C45 0.1(10) . . . . ?
C43 C44 C45 C49 -0.9(10) . . . . ?
C43 C44 C45 C46 -178.3(6) . . . . ?
C49 C45 C46 C47 0.7(9) . . . . ?
C44 C45 C46 C47 178.1(7) . . . . ?
C45 C46 C47 C48 0.8(10) . . . . ?
C46 C47 C48 C50 -2.1(10) . . . . ?
C46 C45 C49 C50 -1.0(10) . . . . ?
C44 C45 C49 C50 -178.7(5) . . . . ?
C46 C45 C49 C41 177.6(5) . . . . ?
C44 C45 C49 C41 -0.1(9) . . . . ?
C42 C41 C49 C50 -179.4(6) . . . . ?
C40 C41 C49 C50 0.4(7) . . . . ?
C42 C41 C49 C45 1.9(9) . . . . ?
C40 C41 C49 C45 -178.4(6) . . . . ?
C47 C48 C50 C49 1.7(9) . . . . ?
C47 C48 C50 C51 -175.8(7) . . . . ?
C45 C49 C50 C48 -0.2(10) . . . . ?
C41 C49 C50 C48 -179.0(6) . . . . ?
C45 C49 C50 C51 178.0(5) . . . . ?
C41 C49 C50 C51 -0.8(7) . . . . ?
N14 N15 C51 C40 -1.1(8) . . . . ?
N14 N15 C51 C50 178.4(5) . . . . ?
N13 C40 C51 N15 -0.1(9) . . . . ?
C41 C40 C51 N15 179.0(5) . . . . ?
N13 C40 C51 C50 -179.8(5) . . . . ?
C41 C40 C51 C50 -0.7(6) . . . . ?
C48 C50 C51 N15 -1.0(12) . . . . ?
C49 C50 C51 N15 -178.8(5) . . . . ?
C48 C50 C51 C40 178.6(7) . . . . ?
C49 C50 C51 C40 0.9(6) . . . . ?
