#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/03/7220301.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_7220301
loop_
_publ_author_name
'Ostrowska, Kinga'
'Kowalczyk, Iwona'
'Kaźmierczak, Michał'
'Katrusiak, Andrzej'
'Szafran, Mirosław'
'Komasa, Anna'
'Dega-Szafran, Zofia'
_publ_section_title
;
 Rare stoichiometry of carboxyl--carboxylate benzbetaine complexes: in
 vitro versus in silico
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              4143
_journal_paper_doi               10.1039/C5CE00054H
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         '2(C10 H14 N O2), C10 H13 N O2, 2(I)'
_chemical_formula_sum            'C30 H41 I2 N3 O6'
_chemical_formula_weight         793.46
_chemical_melting_point          459
_chemical_name_common
;
?
;
_chemical_name_systematic
'[di-(3-trimethylammonium-benzoic acid)-(3-trimethylammonium-benzoate)]diiodide'
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-02 deposited with the CCDC.
2015-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.3738(17)
_cell_length_b                   13.9167(11)
_cell_length_c                   12.8674(7)
_cell_measurement_reflns_used    7338
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      2.18
_cell_volume                     6692.6(7)
_computing_cell_refinement       'CrysAlis (Oxford Diffraction, 2002)'
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis (Oxford Diffraction, 2002)'
_computing_molecular_graphics
;X-Seed (Barbour, 2001) 
and POV-Ray (Persistence of Vision, 2004)

Mercury (2008)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.915
_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  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0814
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16812
_diffrn_reflns_theta_full        27.91
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    1.923
_exptl_absorpt_correction_T_max  0.809
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
Correction for absorption was made using XEMP (SHELXTL, 
Sheldrick (1990)).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.160
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         7338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1384
_refine_ls_R_factor_gt           0.0639
_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)+(0.0193P)²+6.7756P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                3911
_reflns_number_total             7338
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00054h2.cif
_cod_data_source_block           complex_II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 7220300--7220302.cif.
;
_cod_original_sg_symbol_H-M      Pccn
_cod_database_code               7220301
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, 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
I1 I -0.075759(11) 0.33934(3) 0.41953(3) 0.05460(15) Uani 1 1 d .
I2 I 0.073852(11) 0.35432(3) 0.78537(3) 0.05848(16) Uani 1 1 d .
C1 C 0.25588(13) -0.1199(4) 0.7428(4) 0.0275(13) Uani 1 1 d .
C2 C 0.28143(13) -0.1288(4) 0.8206(4) 0.0286(13) Uani 1 1 d .
H2 H 0.2748 -0.1292 0.8903 0.034 Uiso 1 1 calc R
C3 C 0.31689(13) -0.1372(4) 0.7918(4) 0.0265(12) Uani 1 1 d .
C4 C 0.32688(14) -0.1339(4) 0.6891(4) 0.0352(14) Uani 1 1 d .
H4 H 0.3509 -0.1374 0.6708 0.042 Uiso 1 1 calc .
C5 C 0.30101(11) -0.1253(3) 0.6133(3) 0.0388(15) Uani 1 1 d .
H5 H 0.3076 -0.1242 0.5436 0.047 Uiso 1 1 calc R
C6 C 0.26592(11) -0.1184(3) 0.6401(3) 0.0354(14) Uani 1 1 d R
H6 H 0.2485 -0.1127 0.5887 0.042 Uiso 1 1 d R
C7 C 0.21740(14) -0.1055(4) 0.7750(5) 0.0331(14) Uani 1 1 d .
O1 O 0.19527(9) -0.1069(3) 0.6971(3) 0.0480(11) Uani 1 1 d .
H1 H 0.1760 -0.0845 0.7153 0.058 Uiso 1 1 calc R
O2 O 0.20881(10) -0.0939(4) 0.8644(3) 0.0642(15) Uani 1 1 d .
N1 N 0.34585(11) -0.1490(3) 0.8721(3) 0.0319(11) Uani 1 1 d .
C8 C 0.33162(16) -0.1528(5) 0.9799(4) 0.0556(19) Uani 1 1 d G
H81 H 0.3153 -0.2059 0.9840 0.083 Uiso 1 1 d G
H82 H 0.3196 -0.0949 1.0002 0.083 Uiso 1 1 d G
H83 H 0.3515 -0.1641 1.0255 0.083 Uiso 1 1 d G
C9 C 0.36581(17) -0.2403(5) 0.8505(5) 0.0565(19) Uani 1 1 d G
H91 H 0.3480 -0.2898 0.8551 0.085 Uiso 1 1 d G
H92 H 0.3837 -0.2506 0.9028 0.085 Uiso 1 1 d G
H93 H 0.3767 -0.2420 0.7830 0.085 Uiso 1 1 d G
C10 C 0.37127(17) -0.0654(5) 0.8651(6) 0.062(2) Uani 1 1 d G
H101 H 0.3897 -0.0770 0.9156 0.093 Uiso 1 1 d G
H102 H 0.3587 -0.0075 0.8825 0.093 Uiso 1 1 d G
H103 H 0.3819 -0.0588 0.7975 0.093 Uiso 1 1 d G
C11 C 0.07799(13) 0.0232(4) 0.7027(4) 0.0323(13) Uani 1 1 d .
C12 C 0.05822(13) 0.0867(4) 0.6427(4) 0.0344(14) Uani 1 1 d .
H12 H 0.0689 0.1183 0.5871 0.041 Uiso 1 1 calc R
C13 C 0.02262(13) 0.1031(4) 0.6659(4) 0.0343(14) Uani 1 1 d .
C14 C 0.00677(16) 0.0563(4) 0.7477(5) 0.0540(19) Uani 1 1 d .
H14 H -0.0173 0.0670 0.7621 0.065 Uiso 1 1 calc R
C15 C 0.02611(16) -0.0062(5) 0.8087(6) 0.066(2) Uani 1 1 d .
H15 H 0.0154 -0.0366 0.8651 0.079 Uiso 1 1 calc R
C16 C 0.06204(16) -0.0237(4) 0.7850(5) 0.0524(18) Uani 1 1 d .
H16 H 0.0752 -0.0668 0.8248 0.063 Uiso 1 1 calc R
C17 C 0.11740(13) 0.0073(4) 0.6815(5) 0.0339(14) Uani 1 1 d .
O11 O 0.13290(10) -0.0547(3) 0.7362(3) 0.0517(12) Uani 1 1 d .
O12 O 0.13191(10) 0.0593(3) 0.6151(3) 0.0494(12) Uani 1 1 d .
N11 N 0.00046(11) 0.1704(3) 0.6018(4) 0.0421(13) Uani 1 1 d G
C18 C 0.02216(17) 0.2349(5) 0.5333(5) 0.067(2) Uani 1 1 d G
H181 H 0.0368 0.2022 0.4834 0.100 Uiso 1 1 d G
H182 H 0.0371 0.2716 0.5793 0.100 Uiso 1 1 d G
H183 H 0.0060 0.2772 0.4978 0.100 Uiso 1 1 d G
C19 C -0.02437(17) 0.1141(4) 0.5339(6) 0.097(3) Uani 1 1 d G
H191 H -0.0107 0.0777 0.4845 0.146 Uiso 1 1 d G
H192 H -0.0401 0.1573 0.4977 0.146 Uiso 1 1 d G
H193 H -0.0383 0.0711 0.5760 0.146 Uiso 1 1 d G
C20 C -0.02083(18) 0.2364(5) 0.6702(5) 0.064(2) Uani 1 1 d G
H201 H -0.0051 0.2684 0.7181 0.096 Uiso 1 1 d G
H202 H -0.0383 0.2001 0.7083 0.096 Uiso 1 1 d G
H203 H -0.0327 0.2833 0.6277 0.096 Uiso 1 1 d G
C21 C 0.25702(14) 0.1210(4) 0.6090(4) 0.0318(13) Uani 1 1 d .
C22 C 0.28363(14) 0.1278(4) 0.5341(4) 0.0313(13) Uani 1 1 d .
H22 H 0.2777 0.1267 0.4639 0.038 Uiso 1 1 calc R
C23 C 0.31885(14) 0.1361(4) 0.5638(4) 0.0272(13) Uani 1 1 d .
C24 C 0.32809(15) 0.1340(4) 0.6679(4) 0.0369(15) Uani 1 1 d .
H24 H 0.3520 0.1375 0.6874 0.044 Uiso 1 1 calc R
C25 C 0.30198(15) 0.1267(4) 0.7420(4) 0.0394(15) Uani 1 1 d .
H25 H 0.3082 0.1253 0.8120 0.047 Uiso 1 1 calc R
C26 C 0.26642(14) 0.1215(4) 0.7132(4) 0.0345(14) Uani 1 1 d .
H26 H 0.2487 0.1183 0.7638 0.041 Uiso 1 1 calc R
C27 C 0.21933(15) 0.1083(5) 0.5748(5) 0.0385(15) Uani 1 1 d .
O21 O 0.19636(10) 0.1086(3) 0.6519(3) 0.0513(12) Uani 1 1 d .
H21 H 0.1768 0.0902 0.6309 0.062 Uiso 1 1 calc R
O22 O 0.21114(10) 0.0954(4) 0.4862(3) 0.0716(16) Uani 1 1 d .
N21 N 0.34843(11) 0.1460(3) 0.4859(3) 0.0332(11) Uani 1 1 d .
C28 C 0.33512(17) 0.1491(5) 0.3768(4) 0.0542(19) Uani 1 1 d G
H281 H 0.3225 0.0916 0.3576 0.081 Uiso 1 1 d G
H282 H 0.3557 0.1567 0.3329 0.081 Uiso 1 1 d G
H283 H 0.3196 0.2035 0.3687 0.081 Uiso 1 1 d G
C29 C 0.36830(19) 0.2384(5) 0.5064(6) 0.067(2) Uani 1 1 d G
H291 H 0.3515 0.2904 0.5007 0.100 Uiso 1 1 d G
H292 H 0.3864 0.2450 0.4539 0.100 Uiso 1 1 d G
H293 H 0.3793 0.2397 0.5738 0.100 Uiso 1 1 d G
C30 C 0.37359(19) 0.0622(5) 0.4955(6) 0.070(2) Uani 1 1 d G
H301 H 0.3612 0.0040 0.4782 0.106 Uiso 1 1 d G
H302 H 0.3849 0.0552 0.5621 0.106 Uiso 1 1 d G
H303 H 0.3914 0.0752 0.4437 0.106 Uiso 1 1 d G
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'
I I -0.4742 1.8119 '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
C7 O1 H1 109.5 .
C8 N1 C9 108.7(5) .
C8 N1 C10 108.1(5) .
C9 N1 C10 109.3(5) .
C8 N1 C3 112.8(4) .
C9 N1 C3 108.8(4) .
C10 N1 C3 109.2(4) .
C6 C1 C2 120.5(5) .
C6 C1 C7 121.5(4) .
C2 C1 C7 117.9(5) .
C3 C2 C1 118.2(5) .
C3 C2 H2 120.9 .
C1 C2 H2 120.9 .
C4 C3 C2 121.1(5) .
C4 C3 N1 117.9(4) .
C2 C3 N1 120.9(5) .
C3 C4 C5 119.5(5) .
C3 C4 H4 120.3 .
C5 C4 H4 120.3 .
C6 C5 C4 120.3(3) .
C6 C5 H5 119.9 .
C4 C5 H5 119.9 .
C5 C6 C1 120.4(3) .
C5 C6 H6 120.0 .
C1 C6 H6 119.6 .
O2 C7 O1 124.7(5) .
O2 C7 C1 122.3(5) .
O1 C7 C1 113.0(5) .
N1 C10 H101 106.4 .
N1 C10 H102 109.0 .
H101 C10 H102 109.5 .
N1 C10 H103 112.9 .
H101 C10 H103 109.5 .
H102 C10 H103 109.5 .
N1 C8 H81 107.8 .
N1 C8 H82 113.1 .
H81 C8 H82 109.5 .
N1 C8 H83 107.4 .
H81 C8 H83 109.5 .
H82 C8 H83 109.5 .
N1 C9 H91 104.6 .
N1 C9 H92 110.1 .
H91 C9 H92 109.5 .
N1 C9 H93 113.6 .
H91 C9 H93 109.5 .
H92 C9 H93 109.5 .
C16 C11 C12 119.9(5) .
C16 C11 C17 119.3(5) .
C12 C11 C17 120.8(5) .
C13 C12 C11 119.9(5) .
C13 C12 H12 120.1 .
C11 C12 H12 120.1 .
C14 C13 C12 120.2(5) .
C14 C13 N11 118.7(5) .
C12 C13 N11 121.1(5) .
C13 C14 C15 120.7(6) .
C13 C14 H14 119.6 .
C15 C14 H14 119.6 .
C14 C15 C16 119.3(6) .
C14 C15 H15 120.4 .
C16 C15 H15 120.4 .
C11 C16 C15 120.1(6) .
C11 C16 H16 120.0 .
C15 C16 H16 120.0 .
O12 C17 O11 125.7(5) .
O12 C17 C11 117.6(5) .
O11 C17 C11 116.6(5) .
N11 C20 H201 109.7 .
N11 C20 H202 109.7 .
H201 C20 H202 109.5 .
N11 C20 H203 109.0 .
H201 C20 H203 109.5 .
H202 C20 H203 109.5 .
N11 C18 H181 114.8 .
N11 C18 H182 105.7 .
H181 C18 H182 109.5 .
N11 C18 H183 107.8 .
H181 C18 H183 109.5 .
H182 C18 H183 109.5 .
C19 N11 C19 0.0(5) 1
C19 N11 C18 107.9(5) 1
C19 N11 C18 107.9(5) .
C19 N11 C13 109.7(4) 1
C19 N11 C13 109.7(4) .
C18 N11 C13 113.5(4) .
C19 N11 C20 109.5(5) 1
C19 N11 C20 109.5(5) .
C18 N11 C20 105.4(5) .
C13 N11 C20 110.6(4) .
C19 C19 N11 0(10) 1
C19 C19 H191 0.0 1
N11 C19 H191 109.5 .
C19 C19 H192 0.0 1
N11 C19 H192 109.5 .
H191 C19 H192 109.5 .
C19 C19 H193 0.0 1
N11 C19 H193 109.5 .
H191 C19 H193 109.5 .
H192 C19 H193 109.5 .
C27 O21 H21 109.5 .
C28 N21 C23 112.8(4) .
C28 N21 C30 108.0(5) .
C23 N21 C30 109.6(5) .
C28 N21 C29 107.7(5) .
C23 N21 C29 108.9(4) .
C30 N21 C29 109.8(5) .
C26 C21 C22 119.3(5) .
C26 C21 C27 121.8(5) .
C22 C21 C27 118.7(5) .
C23 C22 C21 119.9(5) .
C23 C22 H22 120.1 .
C21 C22 H22 120.1 .
C22 C23 C24 120.4(5) .
C22 C23 N21 121.9(5) .
C24 C23 N21 117.7(5) .
C25 C24 C23 119.9(5) .
C25 C24 H24 120.0 .
C23 C24 H24 120.0 .
C24 C25 C26 120.1(5) .
C24 C25 H25 119.9 .
C26 C25 H25 119.9 .
C25 C26 C21 120.3(5) .
C25 C26 H26 119.9 .
C21 C26 H26 119.9 .
O22 C27 O21 123.7(5) .
O22 C27 C21 122.9(5) .
O21 C27 C21 113.3(5) .
N21 C30 H301 109.4 .
N21 C30 H302 115.3 .
H301 C30 H302 109.5 .
N21 C30 H303 103.5 .
H301 C30 H303 109.5 .
H302 C30 H303 109.5 .
N21 C28 H281 112.4 .
N21 C28 H282 106.9 .
H281 C28 H282 109.5 .
N21 C28 H283 109.1 .
H281 C28 H283 109.5 .
H282 C28 H283 109.5 .
N21 C29 H291 108.0 .
N21 C29 H292 107.7 .
H291 C29 H292 109.5 .
N21 C29 H293 112.7 .
H291 C29 H293 109.5 .
H292 C29 H293 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C7 1.300(6) .
O1 H1 0.8200 .
O2 C7 1.204(6) .
N1 C8 1.487(6) .
N1 C9 1.500(7) .
N1 C10 1.504(7) .
N1 C3 1.506(6) .
C1 C6 1.374(6) .
C1 C2 1.390(6) .
C1 C7 1.510(7) .
C2 C3 1.381(6) .
C2 H2 0.9300 .
C3 C4 1.374(7) .
C4 C5 1.378(6) .
C4 H4 0.9300 .
C5 C6 1.3592 .
C5 H5 0.9300 .
C6 H6 0.9302 .
C10 H101 0.9601 .
C10 H102 0.9599 .
C10 H103 0.9601 .
C8 H81 0.9600 .
C8 H82 0.9598 .
C8 H83 0.9602 .
C9 H91 0.9602 .
C9 H92 0.9598 .
C9 H93 0.9599 .
O11 C17 1.256(6) .
O12 C17 1.243(6) .
C11 C16 1.380(7) .
C11 C12 1.387(7) .
C11 C17 1.514(7) .
C12 C13 1.382(7) .
C12 H12 0.9300 .
C13 C14 1.372(8) .
C13 N11 1.498(7) .
C14 C15 1.378(8) .
C14 H14 0.9300 .
C15 C16 1.398(8) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C20 N11 1.501(7) .
C20 H201 0.9597 .
C20 H202 0.9601 .
C20 H203 0.9602 .
C18 N11 1.497(7) .
C18 H181 0.9601 .
C18 H182 0.9600 .
C18 H183 0.9600 .
N11 C19 1.4963 1
N11 C19 1.4963 .
C19 C19 0.000(14) 1
C19 H191 0.9600 .
C19 H192 0.9601 .
C19 H193 0.9601 .
O21 C27 1.312(6) .
O21 H21 0.8200 .
O22 C27 1.194(6) .
N21 C28 1.490(6) .
N21 C23 1.498(6) .
N21 C30 1.502(7) .
N21 C29 1.509(7) .
C21 C26 1.385(7) .
C21 C22 1.389(7) .
C21 C27 1.487(7) .
C22 C23 1.376(7) .
C22 H22 0.9300 .
C23 C24 1.383(7) .
C24 C25 1.369(7) .
C24 H24 0.9300 .
C25 C26 1.382(7) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C30 H301 0.9599 .
C30 H302 0.9600 .
C30 H303 0.9599 .
C28 H281 0.9600 .
C28 H282 0.9598 .
C28 H283 0.9603 .
C29 H291 0.9600 .
C29 H292 0.9600 .
C29 H293 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_4
C6 C1 C2 C3 -0.7(8) .
C7 C1 C2 C3 -176.8(5) .
C1 C2 C3 C4 1.9(8) .
C1 C2 C3 N1 -178.9(5) .
C8 N1 C3 C4 -179.2(5) .
C9 N1 C3 C4 -58.6(7) .
C10 N1 C3 C4 60.6(7) .
C8 N1 C3 C2 1.5(7) .
C9 N1 C3 C2 122.2(6) .
C10 N1 C3 C2 -118.6(6) .
C2 C3 C4 C5 -2.2(9) .
N1 C3 C4 C5 178.5(4) .
C3 C4 C5 C6 1.2(7) .
C4 C5 C6 C1 0.0(4) .
C2 C1 C6 C5 -0.3(6) .
C7 C1 C6 C5 175.8(4) .
C6 C1 C7 O2 -170.0(6) .
C2 C1 C7 O2 6.2(9) .
C6 C1 C7 O1 9.9(8) .
C2 C1 C7 O1 -174.0(5) .
C16 C11 C12 C13 0.2(8) .
C17 C11 C12 C13 -177.4(5) .
C11 C12 C13 C14 -0.3(9) .
C11 C12 C13 N11 -179.2(5) .
C12 C13 C14 C15 1.0(10) .
N11 C13 C14 C15 180.0(6) .
C13 C14 C15 C16 -1.5(11) .
C12 C11 C16 C15 -0.7(9) .
C17 C11 C16 C15 176.9(6) .
C14 C15 C16 C11 1.4(10) .
C16 C11 C17 O12 -171.3(5) .
C12 C11 C17 O12 6.3(8) .
C16 C11 C17 O11 5.6(8) .
C12 C11 C17 O11 -176.8(5) .
C14 C13 N11 C19 -73.8(7) 1
C12 C13 N11 C19 105.1(6) 1
C14 C13 N11 C19 -73.8(7) .
C12 C13 N11 C19 105.1(6) .
C14 C13 N11 C18 165.4(6) .
C12 C13 N11 C18 -15.6(7) .
C14 C13 N11 C20 47.2(7) .
C12 C13 N11 C20 -133.9(6) .
C18 N11 C19 C19 0.0(2) 1
C13 N11 C19 C19 0.0(2) 1
C20 N11 C19 C19 0.00(13) 1
C26 C21 C22 C23 -0.8(8) .
C27 C21 C22 C23 -177.7(5) .
C21 C22 C23 C24 2.6(8) .
C21 C22 C23 N21 -178.6(5) .
C28 N21 C23 C22 2.1(7) .
C30 N21 C23 C22 -118.3(6) .
C29 N21 C23 C22 121.6(6) .
C28 N21 C23 C24 -179.0(5) .
C30 N21 C23 C24 60.6(7) .
C29 N21 C23 C24 -59.5(7) .
C22 C23 C24 C25 -2.2(9) .
N21 C23 C24 C25 178.9(5) .
C23 C24 C25 C26 0.0(9) .
C24 C25 C26 C21 1.7(9) .
C22 C21 C26 C25 -1.3(9) .
C27 C21 C26 C25 175.4(5) .
C26 C21 C27 O22 -170.2(6) .
C22 C21 C27 O22 6.5(10) .
C26 C21 C27 O21 7.1(9) .
C22 C21 C27 O21 -176.1(5) .
