#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:24:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180077 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/23/7052381.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_7052381
loop_
_publ_author_name
'Mark W. Glenny'
'Marie Lacombe'
'Jason B. Love'
'Alexander J. Blake'
'Leonard F. Lindoy'
'Robert C. Luckay'
'Karsten Gloe'
'Bianca Antonioli'
'Claire Wilson'
'Martin Schröder'
_publ_section_title
;
 Design and synthesis of heteroditopic aza-thioether macrocycles for
 metal extraction
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1755
_journal_paper_doi               10.1039/b609180f
_journal_volume                  30
_journal_year                    2006
_chemical_formula_moiety         'C24 H46 N6 O5 S2, C H2 Cl2'
_chemical_formula_sum            'C25 H48 Cl2 N6 O5 S2'
_chemical_formula_weight         647.71
_chemical_name_systematic
; 
 ? 
;
_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                88.351(1)
_cell_angle_beta                 84.537(1)
_cell_angle_gamma                72.061(1)
_cell_formula_units_Z            2
_cell_length_a                   10.3080(7)
_cell_length_b                   10.3129(7)
_cell_length_c                   16.9116(11)
_cell_measurement_reflns_used    4754
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      2.42
_cell_volume                     1702.6(2)
_computing_cell_refinement       'Bruker SAINT version 6.01 (Bruker, 1999)'
_computing_data_collection       'Bruker SMART version 5.054 (Bruker, 1998)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-97; PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_av_sigmaI/netI    0.015
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17399
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.46
_refine_diff_density_min         -0.55
_refine_diff_density_rms         0.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         6625
_refine_ls_number_restraints     95
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0595
_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)+(0.1041P)²+1.4976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.171
_refine_ls_wR_factor_ref         0.180
_reflns_number_gt                5620
_reflns_number_total             6625
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b609180f.txt
_cod_data_source_block           (15)
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1702.6(3)
_cod_database_code               7052381
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
S1 S 0.70726(9) 0.57487(7) 0.39726(4) 0.0476(2) Uani 1 1 d U . .
N1 N 0.6780(2) 0.68143(19) 0.75856(11) 0.0277(4) Uani 1 1 d U . .
O1 O 0.7022(3) 0.8624(2) 0.47095(11) 0.0520(5) Uani 1 1 d U . .
C1 C 0.6811(3) 0.8191(2) 0.73676(14) 0.0325(5) Uani 1 1 d U . .
H1A H 0.7337 0.8503 0.7741 0.039 Uiso 1 1 calc R . .
H1B H 0.5867 0.8828 0.7406 0.039 Uiso 1 1 calc R . .
S2 S 0.75619(9) 0.99055(7) 0.63144(4) 0.0461(2) Uani 1 1 d U . .
O2 O 0.5081(2) 0.86010(18) 0.89027(12) 0.0464(5) Uani 1 1 d U . .
N2 N 0.7375(2) 0.4698(2) 0.63259(11) 0.0298(4) Uani 1 1 d U . .
C2 C 0.7470(3) 0.8201(3) 0.65262(15) 0.0397(6) Uani 1 1 d U . .
H2A H 0.6917 0.7947 0.6145 0.048 Uiso 1 1 calc R . .
H2B H 0.8400 0.7536 0.6476 0.048 Uiso 1 1 calc R . .
O3 O 0.3738(2) 0.61806(18) 1.05722(11) 0.0405(4) Uani 1 1 d U . .
N3 N 0.5064(2) 0.6606(2) 0.95114(11) 0.0291(4) Uani 1 1 d U . .
H3N H 0.5455 0.5719 0.9478 0.035 Uiso 1 1 calc R . .
C3 C 0.8435(4) 0.9678(4) 0.53233(19) 0.0597(9) Uani 1 1 d U . .
H3A H 0.8899 1.0386 0.5232 0.072 Uiso 1 1 calc R . .
H3B H 0.9155 0.8782 0.5301 0.072 Uiso 1 1 calc R . .
O4 O 1.0277(2) 0.21439(18) 0.70761(12) 0.0422(4) Uani 1 1 d U . .
N4 N 0.3399(2) 0.8379(2) 1.01931(11) 0.0285(4) Uani 1 1 d U . .
H4N H 0.3677 0.8919 0.9852 0.034 Uiso 1 1 calc R . .
C4 C 0.7549(5) 0.9744(3) 0.46531(18) 0.0632(10) Uani 1 1 d U . .
H4A H 0.6785 1.0608 0.4684 0.076 Uiso 1 1 calc R . .
H4B H 0.8097 0.9717 0.4137 0.076 Uiso 1 1 calc R . .
N5 N 0.9441(2) 0.4456(2) 0.72695(12) 0.0320(4) Uani 1 1 d U . .
H5N H 0.8790 0.5179 0.7130 0.038 Uiso 1 1 calc R . .
O5 O 1.0123(2) 0.58755(19) 0.80205(12) 0.0415(4) Uani 1 1 d U . .
C5 C 0.6253(4) 0.8601(3) 0.40583(19) 0.0552(8) Uani 1 1 d U . .
H5A H 0.6831 0.8564 0.3552 0.066 Uiso 1 1 calc R . .
H5B H 0.5459 0.9439 0.4059 0.066 Uiso 1 1 calc R . .
N6 N 1.1282(2) 0.3591(2) 0.80320(12) 0.0348(5) Uani 1 1 d U . .
H6N H 1.1309 0.2802 0.7834 0.042 Uiso 1 1 calc R . .
C6 C 0.5766(4) 0.7367(3) 0.41347(19) 0.0517(7) Uani 1 1 d U . .
H6A H 0.5077 0.7455 0.3751 0.062 Uiso 1 1 calc R . .
H6B H 0.5300 0.7365 0.4674 0.062 Uiso 1 1 calc R . .
C7 C 0.7767(3) 0.5396(3) 0.49322(15) 0.0379(6) Uani 1 1 d U . .
H7A H 0.8657 0.4665 0.4869 0.045 Uiso 1 1 calc R . .
H7B H 0.7937 0.6223 0.5122 0.045 Uiso 1 1 calc R . .
C8 C 0.6818(3) 0.4961(3) 0.55511(14) 0.0339(5) Uani 1 1 d U . .
H8A H 0.5924 0.5685 0.5609 0.041 Uiso 1 1 calc R . .
H8B H 0.6659 0.4125 0.5366 0.041 Uiso 1 1 calc R . .
C9 C 0.6279(3) 0.4900(3) 0.69815(14) 0.0326(5) Uani 1 1 d U . .
H9A H 0.6642 0.4332 0.7441 0.039 Uiso 1 1 calc R . .
H9B H 0.5524 0.4602 0.6809 0.039 Uiso 1 1 calc R . .
C10 C 0.5729(2) 0.6387(2) 0.72329(14) 0.0307(5) Uani 1 1 d U . .
H10A H 0.5432 0.6963 0.6765 0.037 Uiso 1 1 calc R . .
H10B H 0.4922 0.6516 0.7624 0.037 Uiso 1 1 calc R . .
C11 C 0.6815(3) 0.6528(2) 0.84336(13) 0.0312(5) Uani 1 1 d U . .
H11A H 0.7637 0.6695 0.8611 0.037 Uiso 1 1 calc R . .
H11B H 0.6916 0.5549 0.8518 0.037 Uiso 1 1 calc R . .
C12 C 0.5558(3) 0.7365(2) 0.89592(13) 0.0313(5) Uani 1 1 d U . .
C13 C 0.4013(2) 0.7052(2) 1.01274(13) 0.0286(5) Uani 1 1 d U . .
C14 C 0.2270(2) 0.9015(2) 1.08062(14) 0.0303(5) Uani 1 1 d U . .
C15 C 0.2772(3) 0.8724(3) 1.16342(15) 0.0411(6) Uani 1 1 d U . .
H15A H 0.3544 0.9078 1.1672 0.062 Uiso 1 1 calc R . .
H15B H 0.3067 0.7738 1.1728 0.062 Uiso 1 1 calc R . .
H15C H 0.2027 0.9170 1.2034 0.062 Uiso 1 1 calc R . .
C16 C 0.1878(3) 1.0539(3) 1.06388(16) 0.0407(6) Uani 1 1 d U . .
H16A H 0.1557 1.0719 1.0108 0.061 Uiso 1 1 calc R . .
H16B H 0.2679 1.0853 1.0666 0.061 Uiso 1 1 calc R . .
H16C H 0.1147 1.1026 1.1035 0.061 Uiso 1 1 calc R . .
C17 C 0.1067(3) 0.8480(3) 1.0724(2) 0.0471(7) Uani 1 1 d U . .
H17A H 0.0765 0.8679 1.0190 0.071 Uiso 1 1 calc R . .
H17B H 0.0311 0.8924 1.1119 0.071 Uiso 1 1 calc R . .
H17C H 0.1351 0.7493 1.0812 0.071 Uiso 1 1 calc R . .
C18 C 0.8403(3) 0.3370(3) 0.63577(15) 0.0359(5) Uani 1 1 d U . .
H18A H 0.8883 0.3144 0.5820 0.043 Uiso 1 1 calc R . .
H18B H 0.7932 0.2680 0.6499 0.043 Uiso 1 1 calc R . .
C19 C 0.9467(3) 0.3259(2) 0.69423(14) 0.0327(5) Uani 1 1 d U . .
C20 C 1.0320(2) 0.4700(3) 0.78070(14) 0.0323(5) Uani 1 1 d U . .
C21 C 1.2305(3) 0.3588(3) 0.85886(15) 0.0390(6) Uani 1 1 d U . .
C22 C 1.3183(3) 0.2101(4) 0.8642(2) 0.0550(8) Uani 1 1 d U . .
H22A H 1.3648 0.1788 0.8117 0.083 Uiso 1 1 calc R . .
H22B H 1.2598 0.1539 0.8821 0.083 Uiso 1 1 calc R . .
H22C H 1.3865 0.2021 0.9021 0.083 Uiso 1 1 calc R . .
C23 C 1.3174(3) 0.4480(4) 0.8272(2) 0.0557(8) Uani 1 1 d U . .
H23A H 1.2592 0.5428 0.8243 0.084 Uiso 1 1 calc R . .
H23B H 1.3603 0.4166 0.7740 0.084 Uiso 1 1 calc R . .
H23C H 1.3886 0.4418 0.8628 0.084 Uiso 1 1 calc R . .
C24 C 1.1575(3) 0.4086(4) 0.94016(17) 0.0533(8) Uani 1 1 d U . .
H24A H 1.1014 0.5040 0.9363 0.080 Uiso 1 1 calc R . .
H24B H 1.2255 0.4009 0.9782 0.080 Uiso 1 1 calc R . .
H24C H 1.0987 0.3528 0.9582 0.080 Uiso 1 1 calc R . .
C1A C 0.0948(4) 0.8616(4) 0.7414(2) 0.0996(10) Uani 0.80 1 d PDU A 1
Cl1A Cl 0.17190(17) 0.76342(12) 0.65409(9) 0.0814(4) Uani 0.80 1 d PDU A 1
Cl2A Cl 0.21262(11) 0.87964(13) 0.80683(11) 0.0888(5) Uani 0.80 1 d PDU A 1
Cl1' Cl 0.1101(3) 0.7662(3) 0.60451(17) 0.0297(5) Uiso 0.20 1 d PDU B 2
C1' C 0.2305(13) 0.794(5) 0.6664(14) 0.17(2) Uiso 0.20 1 d PDU B 2
Cl2' Cl 0.0948(4) 0.8616(4) 0.7414(2) 0.0996(10) Uani 0.20 1 d PDU B 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 0.00 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'
S S 0.1246 0.1234 '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'
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 S1 C7 102.73(14) . . . yes
C2 S2 C3 100.98(15) . . . yes
C4 O1 C5 111.1(2) . . . yes
C1 N1 C10 114.78(19) . . . yes
C1 N1 C11 114.01(18) . . . yes
C10 N1 C11 112.9(2) . . . yes
C8 N2 C9 111.6(2) . . . yes
C8 N2 C18 112.1(2) . . . yes
C9 N2 C18 112.3(2) . . . yes
C12 N3 C13 128.62(19) . . . yes
C13 N4 C14 124.11(19) . . . yes
C19 N5 C20 128.9(2) . . . yes
C20 N6 C21 125.0(2) . . . yes
C13 N3 H3N 116. . . . no
C12 N3 H3N 116. . . . no
C14 N4 H4N 118. . . . no
C13 N4 H4N 118. . . . no
C19 N5 H5N 116. . . . no
C20 N5 H5N 116. . . . no
C20 N6 H6N 118. . . . no
C21 N6 H6N 117. . . . no
N1 C1 C2 110.29(19) . . . yes
S2 C2 C1 108.03(18) . . . yes
S2 C3 C4 116.0(3) . . . yes
O1 C4 C3 109.4(3) . . . yes
O1 C5 C6 108.7(3) . . . yes
S1 C6 C5 115.7(3) . . . yes
S1 C7 C8 112.6(2) . . . yes
N2 C8 C7 112.3(2) . . . yes
N2 C9 C10 111.1(2) . . . yes
N1 C10 C9 110.82(19) . . . yes
N1 C11 C12 115.3(2) . . . yes
N3 C12 C11 113.59(18) . . . yes
O2 C12 N3 123.6(2) . . . yes
O2 C12 C11 122.8(2) . . . yes
O3 C13 N4 124.8(2) . . . yes
N3 C13 N4 117.32(19) . . . yes
O3 C13 N3 117.92(19) . . . yes
N4 C14 C15 110.08(19) . . . yes
N4 C14 C17 109.6(2) . . . yes
C15 C14 C16 109.9(2) . . . no
N4 C14 C16 105.30(19) . . . yes
C15 C14 C17 111.1(2) . . . no
C16 C14 C17 110.7(2) . . . no
N2 C18 C19 115.1(2) . . . yes
O4 C19 N5 125.1(3) . . . yes
O4 C19 C18 119.6(2) . . . yes
N5 C19 C18 115.3(2) . . . yes
O5 C20 N5 118.1(2) . . . yes
N5 C20 N6 115.1(2) . . . yes
O5 C20 N6 126.8(2) . . . yes
N6 C21 C23 110.5(2) . . . yes
N6 C21 C24 109.5(2) . . . yes
N6 C21 C22 105.3(2) . . . yes
C22 C21 C24 109.9(3) . . . no
C23 C21 C24 110.8(3) . . . no
C22 C21 C23 110.8(3) . . . no
N1 C1 H1A 110. . . . no
N1 C1 H1B 110. . . . no
C2 C1 H1A 110. . . . no
C2 C1 H1B 110. . . . no
H1A C1 H1B 108. . . . no
S2 C2 H2A 110. . . . no
S2 C2 H2B 110. . . . no
C1 C2 H2A 110. . . . no
C1 C2 H2B 110. . . . no
H2A C2 H2B 108. . . . no
S2 C3 H3A 108. . . . no
S2 C3 H3B 108. . . . no
C4 C3 H3A 108. . . . no
C4 C3 H3B 108. . . . no
H3A C3 H3B 107. . . . no
O1 C4 H4A 110. . . . no
O1 C4 H4B 110. . . . no
C3 C4 H4A 110. . . . no
C3 C4 H4B 110. . . . no
H4A C4 H4B 108. . . . no
O1 C5 H5A 110. . . . no
O1 C5 H5B 110. . . . no
C6 C5 H5A 110. . . . no
C6 C5 H5B 110. . . . no
H5A C5 H5B 108. . . . no
S1 C6 H6A 108. . . . no
S1 C6 H6B 108. . . . no
C5 C6 H6A 108. . . . no
C5 C6 H6B 108. . . . no
H6A C6 H6B 107. . . . no
S1 C7 H7A 109. . . . no
S1 C7 H7B 109. . . . no
C8 C7 H7A 109. . . . no
C8 C7 H7B 109. . . . no
H7A C7 H7B 108. . . . no
N2 C8 H8A 109. . . . no
N2 C8 H8B 109. . . . no
C7 C8 H8A 109. . . . no
C7 C8 H8B 109. . . . no
H8A C8 H8B 108. . . . no
N2 C9 H9A 109. . . . no
N2 C9 H9B 109. . . . no
C10 C9 H9A 109. . . . no
C10 C9 H9B 109. . . . no
H9A C9 H9B 108. . . . no
N1 C10 H10A 109. . . . no
N1 C10 H10B 109. . . . no
C9 C10 H10A 110. . . . no
C9 C10 H10B 110. . . . no
H10A C10 H10B 108. . . . no
N1 C11 H11A 108. . . . no
N1 C11 H11B 108. . . . no
C12 C11 H11A 108. . . . no
C12 C11 H11B 108. . . . no
H11A C11 H11B 107. . . . no
C14 C15 H15A 109. . . . no
C14 C15 H15B 110. . . . no
C14 C15 H15C 109. . . . no
H15A C15 H15B 109. . . . no
H15A C15 H15C 109. . . . no
H15B C15 H15C 109. . . . no
C14 C16 H16A 109. . . . no
C14 C16 H16B 109. . . . no
C14 C16 H16C 109. . . . no
H16A C16 H16B 109. . . . no
H16A C16 H16C 109. . . . no
H16B C16 H16C 109. . . . no
C14 C17 H17A 109. . . . no
C14 C17 H17B 109. . . . no
C14 C17 H17C 109. . . . no
H17A C17 H17B 110. . . . no
H17A C17 H17C 110. . . . no
H17B C17 H17C 109. . . . no
N2 C18 H18A 108. . . . no
N2 C18 H18B 108. . . . no
C19 C18 H18A 108. . . . no
C19 C18 H18B 109. . . . no
H18A C18 H18B 108. . . . no
C21 C22 H22A 109. . . . no
C21 C22 H22B 109. . . . no
C21 C22 H22C 109. . . . no
H22A C22 H22B 109. . . . no
H22A C22 H22C 110. . . . no
H22B C22 H22C 109. . . . no
C21 C23 H23A 109. . . . no
C21 C23 H23B 109. . . . no
C21 C23 H23C 109. . . . no
H23A C23 H23B 109. . . . no
H23A C23 H23C 110. . . . no
H23B C23 H23C 109. . . . no
C21 C24 H24A 109. . . . no
C21 C24 H24B 109. . . . no
C21 C24 H24C 109. . . . no
H24A C24 H24B 109. . . . no
H24A C24 H24C 109. . . . no
H24B C24 H24C 109. . . . no
Cl1' C1' Cl2' 89.6(10) . . . yes
Cl1A C1A Cl2A 114.5(2) . . . yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1' C1' 1.79(2) . . yes
Cl1A C1A 1.790(4) . . yes
Cl2' C1' 1.78(3) . . yes
Cl2A C1A 1.772(4) . . yes
S1 C6 1.802(3) . . yes
S1 C7 1.818(3) . . yes
S2 C3 1.811(3) . . yes
S2 C2 1.813(3) . . yes
O1 C4 1.417(5) . . yes
O1 C5 1.422(4) . . yes
O2 C12 1.221(3) . . yes
O3 C13 1.237(3) . . yes
O4 C19 1.225(3) . . yes
O5 C20 1.225(3) . . yes
N1 C10 1.468(3) . . yes
N1 C11 1.457(3) . . yes
N1 C1 1.466(3) . . yes
N2 C8 1.465(3) . . yes
N2 C9 1.476(3) . . yes
N2 C18 1.454(4) . . yes
N3 C13 1.406(3) . . yes
N3 C12 1.363(3) . . yes
N4 C13 1.322(3) . . yes
N4 C14 1.483(3) . . yes
N5 C20 1.422(3) . . yes
N5 C19 1.359(3) . . yes
N6 C20 1.336(3) . . yes
N6 C21 1.478(4) . . yes
N3 H3N 0.88 . . no
N4 H4N 0.88 . . no
N5 H5N 0.88 . . no
N6 H6N 0.88 . . no
C1 C2 1.519(4) . . no
C3 C4 1.509(6) . . no
C5 C6 1.503(5) . . no
C7 C8 1.517(4) . . no
C9 C10 1.520(4) . . no
C11 C12 1.533(4) . . no
C14 C16 1.523(4) . . no
C14 C15 1.529(4) . . no
C14 C17 1.523(4) . . no
C18 C19 1.522(4) . . no
C21 C23 1.524(5) . . no
C21 C24 1.525(4) . . no
C21 C22 1.527(5) . . no
C1 H1B 0.99 . . no
C1 H1A 0.99 . . no
C2 H2A 0.99 . . no
C2 H2B 0.99 . . no
C3 H3A 0.99 . . no
C3 H3B 0.99 . . no
C4 H4A 0.99 . . no
C4 H4B 0.99 . . no
C5 H5B 0.99 . . no
C5 H5A 0.99 . . no
C6 H6A 0.99 . . no
C6 H6B 0.99 . . no
C7 H7B 0.99 . . no
C7 H7A 0.99 . . no
C8 H8A 0.99 . . no
C8 H8B 0.99 . . no
C9 H9B 0.99 . . no
C9 H9A 0.99 . . no
C10 H10A 0.99 . . no
C10 H10B 0.99 . . no
C11 H11A 0.99 . . no
C11 H11B 0.99 . . no
C15 H15A 0.98 . . no
C15 H15C 0.98 . . no
C15 H15B 0.98 . . no
C16 H16A 0.98 . . no
C16 H16B 0.98 . . no
C16 H16C 0.98 . . no
C17 H17C 0.98 . . no
C17 H17A 0.98 . . no
C17 H17B 0.98 . . no
C18 H18B 0.99 . . no
C18 H18A 0.99 . . no
C22 H22A 0.98 . . no
C22 H22B 0.98 . . no
C22 H22C 0.98 . . no
C23 H23A 0.98 . . no
C23 H23B 0.98 . . no
C23 H23C 0.98 . . no
C24 H24B 0.98 . . no
C24 H24C 0.98 . . no
C24 H24A 0.98 . . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3N O3 0.88 1.88 2.758(3) 179 2_667 yes
N4 H4N O2 0.88 2.02 2.705(3) 134 . yes
N5 H5N N1 0.88 2.31 3.068(3) 144 . yes
N5 H5N N2 0.88 2.25 2.728(3) 114 . yes
N6 H6N O4 0.88 2.00 2.706(3) 137 . yes
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
C7 S1 C6 C5 82.8(3) . . . . no
C6 S1 C7 C8 74.5(2) . . . . no
C3 S2 C2 C1 177.4(2) . . . . no
C2 S2 C3 C4 82.4(3) . . . . no
C5 O1 C4 C3 -176.2(3) . . . . no
C4 O1 C5 C6 178.0(3) . . . . no
C10 N1 C1 C2 -75.9(3) . . . . no
C11 N1 C1 C2 151.6(2) . . . . no
C1 N1 C10 C9 140.6(2) . . . . no
C11 N1 C10 C9 -86.5(2) . . . . no
C1 N1 C11 C12 65.7(3) . . . . no
C10 N1 C11 C12 -67.7(2) . . . . no
C9 N2 C8 C7 153.8(2) . . . . no
C18 N2 C8 C7 -79.1(3) . . . . no
C8 N2 C9 C10 -85.4(3) . . . . no
C18 N2 C9 C10 147.6(2) . . . . no
C8 N2 C18 C19 153.0(2) . . . . no
C9 N2 C18 C19 -80.3(3) . . . . no
C13 N3 C12 O2 -3.6(4) . . . . no
C13 N3 C12 C11 173.9(2) . . . . no
C12 N3 C13 O3 -179.1(2) . . . . no
C12 N3 C13 N4 0.3(4) . . . . no
C14 N4 C13 O3 -1.0(4) . . . . no
C14 N4 C13 N3 179.7(2) . . . . no
C13 N4 C14 C15 62.7(3) . . . . no
C13 N4 C14 C16 -178.9(2) . . . . no
C13 N4 C14 C17 -59.7(3) . . . . no
C20 N5 C19 O4 1.4(4) . . . . no
C20 N5 C19 C18 -177.5(2) . . . . no
C19 N5 C20 O5 179.0(2) . . . . no
C19 N5 C20 N6 -1.6(4) . . . . no
C21 N6 C20 O5 -0.3(4) . . . . no
C21 N6 C20 N5 -179.6(2) . . . . no
C20 N6 C21 C22 -178.9(2) . . . . no
C20 N6 C21 C23 -59.2(3) . . . . no
C20 N6 C21 C24 63.0(3) . . . . no
N1 C1 C2 S2 -176.89(19) . . . . no
S2 C3 C4 O1 -66.0(4) . . . . no
O1 C5 C6 S1 -69.9(3) . . . . no
S1 C7 C8 N2 -179.16(18) . . . . no
N2 C9 C10 N1 -66.2(3) . . . . no
N1 C11 C12 O2 -48.4(4) . . . . no
N1 C11 C12 N3 134.0(2) . . . . no
N2 C18 C19 O4 171.7(2) . . . . no
N2 C18 C19 N5 -9.3(3) . . . . no
