#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/06/2220612.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2220612
loop_
_publ_author_name
'Meng, Qun-Hui'
'Han, Lu'
'Hou, Jian-Dong'
'Luo, Yi-Fan'
'Zeng, Rong-Hua'
_publ_section_title
;
 4,4'-Bipyridinium bis(perchlorate)--4-aminobenzoic
 acid--4,4'-bipyridine--water (1/4/2/2)
;
_journal_coeditor_code           RZ2274
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o132
_journal_page_last               o133
_journal_paper_doi               10.1107/S1600536808042207
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'C10 H10 N2 2+, 2Cl O4 -, 4C7 H7 N O2, 2C10 H8 N2, 2H2 O'
_chemical_formula_moiety
'C10 H10 N2 2+, 2(Cl O4 -), 4(C7 H7 N O2), 2(C10 H8 N2), 2(H2 O)'
_chemical_formula_sum            'C58 H58 Cl2 N10 O18'
_chemical_formula_weight         1254.04
_chemical_name_systematic
;4,4'-Bipyridinium bis(perchlorate)--4-aminobenzoic
 acid--4,4'-bipyridine--water
(1/4/2/2)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.487(2)
_cell_angle_beta                 98.529(3)
_cell_angle_gamma                118.500(2)
_cell_formula_units_Z            1
_cell_length_a                   10.1007(3)
_cell_length_b                   10.1105(4)
_cell_length_c                   16.5830(6)
_cell_measurement_reflns_used    2787
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.98
_cell_measurement_theta_min      2.44
_cell_volume                     1462.68(10)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18132
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.31
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             654
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.409
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         5242
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0658
_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)+(0.0835P)²+0.5543P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1640
_refine_ls_wR_factor_ref         0.1984
_reflns_number_gt                3142
_reflns_number_total             5242
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            rz2274.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' 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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2220612
_cod_database_fobs_code          2220612
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C C1 0.4592(5) 0.5702(4) 0.2272(2) 0.0780(12) Uani d . 1 A 3
H H1 0.4688 0.6561 0.2552 0.094 Uiso calc R 1 A 3
C C2 0.5531(5) 0.5894(4) 0.1716(2) 0.0718(11) Uani d . 1 A 3
H H2 0.6235 0.6866 0.1627 0.086 Uiso calc R 1 A 3
C C3 0.5438(3) 0.4659(3) 0.12897(17) 0.0445(7) Uani d . 1 A 3
C C4 0.4368(4) 0.3262(4) 0.1468(2) 0.0621(9) Uani d . 1 A 3
H H4 0.4256 0.2382 0.1204 0.075 Uiso calc R 1 A 3
C C5 0.3468(4) 0.3170(4) 0.2035(2) 0.0667(10) Uani d . 1 A 3
H H5 0.2758 0.2216 0.2145 0.080 Uiso calc R 1 A 3
C C6 0.6445(3) 0.4829(3) 0.06907(17) 0.0454(7) Uani d . 1 A 3
C C7 0.7468(4) 0.6237(4) 0.0504(2) 0.0640(10) Uani d . 1 A 3
H H7 0.7552 0.7104 0.0767 0.077 Uiso calc R 1 A 3
C C8 0.8361(4) 0.6363(4) -0.0067(2) 0.0681(10) Uani d . 1 A 3
H H8 0.9044 0.7329 -0.0176 0.082 Uiso calc R 1 A 3
C C9 0.7333(5) 0.3836(5) -0.0301(2) 0.0774(12) Uani d . 1 A 3
H H9 0.7272 0.2990 -0.0576 0.093 Uiso calc R 1 A 3
C C10 0.6398(5) 0.3613(4) 0.0269(2) 0.0716(11) Uani d . 1 A 3
H H10 0.5731 0.2634 0.0368 0.086 Uiso calc R 1 A 3
C C11 1.0179(4) 0.5687(4) 0.1962(2) 0.0570(9) Uani d . 1 B 3
C C12 0.9160(4) 0.5534(4) 0.25473(18) 0.0504(8) Uani d . 1 B 3
C C13 0.8008(4) 0.4134(4) 0.26858(19) 0.0529(8) Uani d . 1 B 3
H H13 0.7875 0.3258 0.2406 0.064 Uiso calc R 1 B 3
C C14 0.7066(4) 0.4019(4) 0.32255(19) 0.0556(8) Uani d . 1 B 3
H H14 0.6304 0.3070 0.3307 0.067 Uiso calc R 1 B 3
C C15 0.7238(4) 0.5309(4) 0.3653(2) 0.0566(9) Uani d . 1 B 3
C C16 0.8404(4) 0.6714(4) 0.3531(2) 0.0647(10) Uani d . 1 B 3
H H16 0.8550 0.7588 0.3820 0.078 Uiso calc R 1 B 3
C C17 0.9340(4) 0.6819(4) 0.2984(2) 0.0601(9) Uani d . 1 B 3
H H17 1.0108 0.7767 0.2904 0.072 Uiso calc R 1 B 3
C C18 0.8014(5) 0.0246(4) 0.0816(2) 0.0625(9) Uani d . 1 C 3
C C19 0.7278(4) 0.0094(3) 0.1525(2) 0.0573(9) Uani d . 1 C 3
C C20 0.8008(4) 0.0010(4) 0.2290(2) 0.0653(10) Uani d . 1 C 3
H H20 0.8963 0.0066 0.2340 0.078 Uiso calc R 1 C 3
C C21 0.7339(5) -0.0152(4) 0.2969(2) 0.0713(11) Uani d . 1 C 3
H H21 0.7847 -0.0200 0.3473 0.086 Uiso calc R 1 C 3
C C22 0.5911(5) -0.0244(4) 0.2912(3) 0.0735(11) Uani d . 1 C 3
C C23 0.5181(5) -0.0161(4) 0.2145(3) 0.0747(11) Uani d . 1 C 3
H H23 0.4226 -0.0216 0.2094 0.090 Uiso calc R 1 C 3
C C24 0.5850(4) 0.0000(4) 0.1471(2) 0.0644(10) Uani d . 1 C 3
H H24 0.5341 0.0047 0.0966 0.077 Uiso calc R 1 C 3
C C25 0.2424(5) 0.5900(5) 0.3916(2) 0.0785(12) Uani d . 1 D 3
H H25 0.3251 0.6733 0.3770 0.094 Uiso calc R 1 D 3
C C26 0.1654(5) 0.6129(4) 0.4471(2) 0.0716(11) Uani d . 1 D 3
H H26 0.1951 0.7107 0.4689 0.086 Uiso calc R 1 D 3
C C27 0.0433(3) 0.4902(4) 0.47059(17) 0.0466(7) Uani d . 1 . 3
C C28 0.0067(4) 0.3484(4) 0.4352(2) 0.0657(10) Uani d . 1 D 3
H H28 -0.0737 0.2620 0.4491 0.079 Uiso calc R 1 D 3
C C29 0.0886(4) 0.3356(5) 0.3799(2) 0.0709(11) Uani d . 1 D 3
H H29 0.0623 0.2396 0.3567 0.085 Uiso calc R 1 D 3
N N1 0.3567(3) 0.4374(3) 0.24310(16) 0.0579(7) Uani d . 1 A 3
N N2 0.8310(3) 0.5191(4) -0.04737(17) 0.0607(8) Uani d . 1 A 3
N N3 0.6272(4) 0.5201(4) 0.41820(18) 0.0758(9) Uani d . 1 B 3
H H3A 0.5550 0.4328 0.4251 0.091 Uiso calc R 1 B 3
H H3B 0.6389 0.6007 0.4443 0.091 Uiso calc R 1 B 3
N N4 0.5226(5) -0.0444(5) 0.3583(2) 0.1091(13) Uani d . 1 C 3
H H4A 0.5680 -0.0514 0.4049 0.131 Uiso calc R 1 C 3
H H4B 0.4342 -0.0499 0.3540 0.131 Uiso calc R 1 C 3
N N5 0.2031(4) 0.4537(4) 0.35815(17) 0.0598(8) Uani d D 1 D 3
O O1 0.9981(3) 0.4406(3) 0.16264(16) 0.0718(7) Uani d D 1 B 3
O O2 1.1150(3) 0.6913(3) 0.18048(17) 0.0787(8) Uani d . 1 B 3
O O3 0.7226(3) 0.0324(3) 0.01186(18) 0.0793(8) Uani d D 1 C 3
O O4 0.9250(3) 0.0302(3) 0.08352(18) 0.0848(8) Uani d . 1 C 3
O O5 0.1553(3) 0.9533(3) 0.11791(17) 0.0720(7) Uani d D 1 E 3
H H1C 1.058(4) 0.451(5) 0.126(2) 0.119(17) Uiso d D 1 F 3
H H3C 0.776(5) 0.039(6) -0.028(2) 0.122(19) Uiso d D 1 G 3
H H5A 0.128(4) 0.866(2) 0.133(2) 0.078(13) Uiso d D 1 H 3
H H5B 0.079(3) 0.970(4) 0.111(3) 0.12(2) Uiso d D 1 I 3
H H5C 0.251(5) 0.442(6) 0.319(2) 0.14(2) Uiso d D 1 J 3
O O6 0.3808(7) 0.2312(5) 0.4742(4) 0.153(3) Uani d PDU 0.724(9) K 1
O O7 0.2540(10) 0.0812(8) 0.3516(3) 0.158(3) Uani d PDU 0.724(9) K 1
O O8 0.2998(12) -0.0234(8) 0.4681(6) 0.155(4) Uani d PDU 0.724(9) K 1
O O9 0.1258(8) 0.0621(9) 0.4610(6) 0.190(4) Uani d PDU 0.724(9) K 1
Cl Cl1 0.26368(13) 0.08898(12) 0.43474(8) 0.0877(4) Uani d PD 0.724(9) K 1
O O6' 0.265(2) 0.1766(19) 0.5022(7) 0.158(7) Uani d PDU 0.276(9) K 2
O O7' 0.3803(16) 0.1791(19) 0.3902(11) 0.175(8) Uani d PDU 0.276(9) K 2
O O8' 0.264(2) -0.0437(14) 0.4533(12) 0.109(7) Uani d PDU 0.276(9) K 2
O O9' 0.1148(13) 0.0416(13) 0.3755(9) 0.115(6) Uani d PDU 0.276(9) K 2
Cl Cl1' 0.26368(13) 0.08898(12) 0.43474(8) 0.0877(4) Uani d PD 0.276(9) K 2
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'
Cl Cl 0.1484 0.1585 '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'
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
N1 C1 C2 . . 123.6(3) ?
N1 C1 H1 . . 118.2 ?
C2 C1 H1 . . 118.2 ?
C1 C2 C3 . . 120.4(3) ?
C1 C2 H2 . . 119.8 ?
C3 C2 H2 . . 119.8 ?
C2 C3 C4 . . 115.7(3) ?
C2 C3 C6 . . 121.7(3) ?
C4 C3 C6 . . 122.6(3) ?
C5 C4 C3 . . 120.2(3) ?
C5 C4 H4 . . 119.9 ?
C3 C4 H4 . . 119.9 ?
N1 C5 C4 . . 123.0(3) ?
N1 C5 H5 . . 118.5 ?
C4 C5 H5 . . 118.5 ?
C10 C6 C7 . . 115.7(3) ?
C10 C6 C3 . . 122.9(3) ?
C7 C6 C3 . . 121.4(3) ?
C8 C7 C6 . . 120.3(3) ?
C8 C7 H7 . . 119.8 ?
C6 C7 H7 . . 119.8 ?
N2 C8 C7 . . 123.9(3) ?
N2 C8 H8 . . 118.1 ?
C7 C8 H8 . . 118.1 ?
N2 C9 C10 . . 123.3(3) ?
N2 C9 H9 . . 118.4 ?
C10 C9 H9 . . 118.4 ?
C6 C10 C9 . . 120.5(3) ?
C6 C10 H10 . . 119.8 ?
C9 C10 H10 . . 119.8 ?
O2 C11 O1 . . 122.0(3) ?
O2 C11 C12 . . 123.2(3) ?
O1 C11 C12 . . 114.8(3) ?
C17 C12 C13 . . 117.9(3) ?
C17 C12 C11 . . 119.8(3) ?
C13 C12 C11 . . 122.3(3) ?
C14 C13 C12 . . 121.3(3) ?
C14 C13 H13 . . 119.3 ?
C12 C13 H13 . . 119.3 ?
C13 C14 C15 . . 120.6(3) ?
C13 C14 H14 . . 119.7 ?
C15 C14 H14 . . 119.7 ?
N3 C15 C14 . . 120.8(3) ?
N3 C15 C16 . . 120.6(3) ?
C14 C15 C16 . . 118.6(3) ?
C17 C16 C15 . . 120.4(3) ?
C17 C16 H16 . . 119.8 ?
C15 C16 H16 . . 119.8 ?
C16 C17 C12 . . 121.2(3) ?
C16 C17 H17 . . 119.4 ?
C12 C17 H17 . . 119.4 ?
O4 C18 O3 . . 120.9(4) ?
O4 C18 C19 . . 124.5(4) ?
O3 C18 C19 . . 114.6(3) ?
C24 C19 C20 . . 118.0(3) ?
C24 C19 C18 . . 122.5(3) ?
C20 C19 C18 . . 119.5(3) ?
C21 C20 C19 . . 121.0(4) ?
C21 C20 H20 . . 119.5 ?
C19 C20 H20 . . 119.5 ?
C20 C21 C22 . . 120.8(4) ?
C20 C21 H21 . . 119.6 ?
C22 C21 H21 . . 119.6 ?
N4 C22 C21 . . 120.8(4) ?
N4 C22 C23 . . 121.0(4) ?
C21 C22 C23 . . 118.2(4) ?
C24 C23 C22 . . 120.9(4) ?
C24 C23 H23 . . 119.5 ?
C22 C23 H23 . . 119.5 ?
C23 C24 C19 . . 121.1(4) ?
C23 C24 H24 . . 119.4 ?
C19 C24 H24 . . 119.4 ?
N5 C25 C26 . . 122.2(4) ?
N5 C25 H25 . . 118.9 ?
C26 C25 H25 . . 118.9 ?
C25 C26 C27 . . 119.9(3) ?
C25 C26 H26 . . 120.0 ?
C27 C26 H26 . . 120.0 ?
C26 C27 C28 . . 116.4(3) ?
C26 C27 C27 . 2_566 121.7(4) ?
C28 C27 C27 . 2_566 121.9(4) ?
C29 C28 C27 . . 120.0(3) ?
C29 C28 H28 . . 120.0 ?
C27 C28 H28 . . 120.0 ?
N5 C29 C28 . . 122.5(4) ?
N5 C29 H29 . . 118.8 ?
C28 C29 H29 . . 118.8 ?
C1 N1 C5 . . 117.1(3) ?
C9 N2 C8 . . 116.4(3) ?
C15 N3 H3A . . 120.0 ?
C15 N3 H3B . . 120.0 ?
H3A N3 H3B . . 120.0 ?
C22 N4 H4A . . 120.0 ?
C22 N4 H4B . . 120.0 ?
H4A N4 H4B . . 120.0 ?
C29 N5 C25 . . 119.1(3) ?
C29 N5 H5C . . 120(4) ?
C25 N5 H5C . . 121(4) ?
C11 O1 H1C . . 114(3) ?
C18 O3 H3C . . 108(3) ?
H5A O5 H5B . . 110(4) ?
O7 Cl1 O6 . . 111.8(4) ?
O7 Cl1 O9 . . 114.1(5) ?
O6 Cl1 O9 . . 107.3(4) ?
O7 Cl1 O8 . . 110.9(4) ?
O6 Cl1 O8 . . 106.6(5) ?
O9 Cl1 O8 . . 105.7(5) ?
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
C1 N1 . 1.310(5) ?
C1 C2 . 1.371(5) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.376(5) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.382(4) ?
C3 C6 . 1.481(4) ?
C4 C5 . 1.378(5) ?
C4 H4 . 0.9300 ?
C5 N1 . 1.321(4) ?
C5 H5 . 0.9300 ?
C6 C10 . 1.375(5) ?
C6 C7 . 1.380(4) ?
C7 C8 . 1.371(5) ?
C7 H7 . 0.9300 ?
C8 N2 . 1.323(5) ?
C8 H8 . 0.9300 ?
C9 N2 . 1.322(5) ?
C9 C10 . 1.381(5) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
C11 O2 . 1.224(4) ?
C11 O1 . 1.308(4) ?
C11 C12 . 1.475(5) ?
C12 C17 . 1.390(5) ?
C12 C13 . 1.391(5) ?
C13 C14 . 1.368(4) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.390(5) ?
C14 H14 . 0.9300 ?
C15 N3 . 1.375(4) ?
C15 C16 . 1.391(5) ?
C16 C17 . 1.376(5) ?
C16 H16 . 0.9300 ?
C17 H17 . 0.9300 ?
C18 O4 . 1.218(4) ?
C18 O3 . 1.329(4) ?
C18 C19 . 1.456(5) ?
C19 C24 . 1.388(5) ?
C19 C20 . 1.396(5) ?
C20 C21 . 1.372(5) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.388(6) ?
C21 H21 . 0.9300 ?
C22 N4 . 1.366(5) ?
C22 C23 . 1.397(6) ?
C23 C24 . 1.365(5) ?
C23 H23 . 0.9300 ?
C24 H24 . 0.9300 ?
C25 N5 . 1.318(5) ?
C25 C26 . 1.371(5) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.385(5) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.387(5) ?
C27 C27 2_566 1.472(6) ?
C28 C29 . 1.365(5) ?
C28 H28 . 0.9300 ?
C29 N5 . 1.312(5) ?
C29 H29 . 0.9300 ?
N3 H3A . 0.8600 ?
N3 H3B . 0.8600 ?
N4 H4A . 0.8600 ?
N4 H4B . 0.8600 ?
N5 H5C . 0.90(5) ?
O1 H1C . 0.89(4) ?
O3 H3C . 0.90(5) ?
O5 H5A . 0.852(11) ?
O5 H5B . 0.86(4) ?
O6 Cl1 . 1.412(4) ?
O7 Cl1 . 1.365(4) ?
O8 Cl1 . 1.448(5) ?
O9 Cl1 . 1.424(5) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1C N2 2_765 0.89(4) 1.78(4) 2.673(4) 174(5)
O3 H3C O5 2_665 0.90(5) 1.72(4) 2.609(4) 168(5)
O5 H5B O4 1_465 0.86(4) 1.93(4) 2.775(4) 171(4)
O5 H5A O2 1_455 0.852(11) 1.903(13) 2.739(4) 167(3)
N5 H5C N1 . 0.90(5) 1.78(5) 2.680(4) 175(5)
N3 H3A O6 . 0.86 2.237 3.079(6) 166
N3 H3A O7' . 0.86 2.308 3.113(15) 156
N3 H3B O6 2_666 0.86 2.245 3.085(8) 166
N3 H3B O6' 2_666 0.86 2.087 2.917(18) 162
N4 H4A O8 2_656 0.86 2.216 3.028(10) 157
N4 H4A O8' 2_656 0.86 2.545 3.351(19) 156
N4 H4B O8 . 0.86 2.565 3.174(13) 129
N4 H4B O8' . 0.86 2.571 3.25(2) 136
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
N1 C1 C2 C3 . . . . -0.3(7) ?
C1 C2 C3 C4 . . . . -0.5(6) ?
C1 C2 C3 C6 . . . . -179.4(4) ?
C2 C3 C4 C5 . . . . 0.6(5) ?
C6 C3 C4 C5 . . . . 179.5(3) ?
C3 C4 C5 N1 . . . . 0.1(6) ?
C2 C3 C6 C10 . . . . 178.6(3) ?
C4 C3 C6 C10 . . . . -0.3(5) ?
C2 C3 C6 C7 . . . . -3.3(5) ?
C4 C3 C6 C7 . . . . 177.8(3) ?
C10 C6 C7 C8 . . . . -0.2(5) ?
C3 C6 C7 C8 . . . . -178.4(3) ?
C6 C7 C8 N2 . . . . 0.4(6) ?
C7 C6 C10 C9 . . . . -0.1(6) ?
C3 C6 C10 C9 . . . . 178.1(3) ?
N2 C9 C10 C6 . . . . 0.1(7) ?
O2 C11 C12 C17 . . . . -3.6(5) ?
O1 C11 C12 C17 . . . . 175.5(3) ?
O2 C11 C12 C13 . . . . 176.5(3) ?
O1 C11 C12 C13 . . . . -4.3(5) ?
C17 C12 C13 C14 . . . . 0.8(5) ?
C11 C12 C13 C14 . . . . -179.3(3) ?
C12 C13 C14 C15 . . . . -0.1(5) ?
C13 C14 C15 N3 . . . . 178.5(3) ?
C13 C14 C15 C16 . . . . -1.1(5) ?
N3 C15 C16 C17 . . . . -178.2(3) ?
C14 C15 C16 C17 . . . . 1.4(5) ?
C15 C16 C17 C12 . . . . -0.6(5) ?
C13 C12 C17 C16 . . . . -0.5(5) ?
C11 C12 C17 C16 . . . . 179.7(3) ?
O4 C18 C19 C24 . . . . -178.5(3) ?
O3 C18 C19 C24 . . . . 1.6(5) ?
O4 C18 C19 C20 . . . . 0.3(5) ?
O3 C18 C19 C20 . . . . -179.6(3) ?
C24 C19 C20 C21 . . . . -0.3(5) ?
C18 C19 C20 C21 . . . . -179.2(3) ?
C19 C20 C21 C22 . . . . 0.3(5) ?
C20 C21 C22 N4 . . . . 178.3(4) ?
C20 C21 C22 C23 . . . . -0.3(5) ?
N4 C22 C23 C24 . . . . -178.3(4) ?
C21 C22 C23 C24 . . . . 0.3(6) ?
C22 C23 C24 C19 . . . . -0.4(6) ?
C20 C19 C24 C23 . . . . 0.4(5) ?
C18 C19 C24 C23 . . . . 179.2(3) ?
N5 C25 C26 C27 . . . . 1.0(7) ?
C25 C26 C27 C28 . . . . 0.0(6) ?
C25 C26 C27 C27 . . . 2_566 -179.4(4) ?
C26 C27 C28 C29 . . . . -0.5(5) ?
C27 C27 C28 C29 2_566 . . . 178.9(4) ?
C27 C28 C29 N5 . . . . 0.1(6) ?
C2 C1 N1 C5 . . . . 1.0(6) ?
C4 C5 N1 C1 . . . . -0.9(6) ?
C10 C9 N2 C8 . . . . 0.0(6) ?
C7 C8 N2 C9 . . . . -0.3(6) ?
C28 C29 N5 C25 . . . . 0.9(6) ?
C26 C25 N5 C29 . . . . -1.5(6) ?
