#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:29:33 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179633 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/97/4509725.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4509725
loop_
_publ_author_name
'Li, Yitao'
'Li, Lin'
'Zhu, Yanping'
'Meng, Xianggao'
'Wu, Anxin'
_publ_section_title
;
 Solvent Effect on Pseudopolymorphism of Hemicyclohexylcucurbit[6]uril
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4255
_journal_paper_doi               10.1021/cg9007262
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety         'C50 H76 Cl4 N12 O6'
_chemical_formula_sum            'C50 H76 Cl4 N12 O6'
_chemical_formula_weight         1083.03
_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                115.859(3)
_cell_angle_beta                 92.622(2)
_cell_angle_gamma                118.776(2)
_cell_formula_units_Z            1
_cell_length_a                   12.1897(13)
_cell_length_b                   12.5162(19)
_cell_length_c                   12.5295(14)
_cell_measurement_reflns_used    2715
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.92
_cell_measurement_theta_min      2.39
_cell_volume                     1426.3(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8371
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.264
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0750
_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)+(0.1351P)²+0.5361P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2212
_refine_ls_wR_factor_ref         0.2412
_reflns_number_gt                3509
_reflns_number_total             4966
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg9007262sup4.cif
_cod_data_source_block           t
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4509725
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
C1 C 0.2338(3) 0.4010(4) 0.5885(3) 0.0653(9) Uani 1 1 d .
H1 H 0.2669 0.3500 0.6044 0.078 Uiso 1 1 calc R
C2 C 0.3369(4) 0.5600(5) 0.6640(4) 0.0911(13) Uani 1 1 d .
H2A H 0.3170 0.6050 0.6270 0.109 Uiso 1 1 calc R
H2B H 0.4227 0.5773 0.6598 0.109 Uiso 1 1 calc R
C3 C 0.3438(6) 0.6281(6) 0.7997(4) 0.1198(19) Uani 1 1 d .
H3A H 0.4065 0.7309 0.8425 0.144 Uiso 1 1 calc R
H3B H 0.3744 0.5923 0.8403 0.144 Uiso 1 1 calc R
C4 C 0.2064(6) 0.5939(5) 0.8091(4) 0.1073(16) Uani 1 1 d .
H4A H 0.2122 0.6375 0.8967 0.129 Uiso 1 1 calc R
H4B H 0.1788 0.6351 0.7729 0.129 Uiso 1 1 calc R
C5 C 0.1056(5) 0.4370(5) 0.7430(4) 0.0850(12) Uani 1 1 d .
H5A H 0.0194 0.4206 0.7439 0.102 Uiso 1 1 calc R
H5B H 0.1255 0.3991 0.7884 0.102 Uiso 1 1 calc R
C6 C 0.0992(3) 0.3567(4) 0.6094(3) 0.0615(8) Uani 1 1 d .
H6 H 0.0499 0.2547 0.5805 0.074 Uiso 1 1 calc R
C7 C 0.0852(3) 0.3431(3) 0.4183(3) 0.0474(7) Uani 1 1 d .
C8 C 0.2810(3) 0.3407(3) 0.3809(3) 0.0540(8) Uani 1 1 d .
H8A H 0.3687 0.4283 0.4272 0.065 Uiso 1 1 calc R
H8B H 0.2480 0.3330 0.3042 0.065 Uiso 1 1 calc R
C9 C 0.1730(3) 0.0724(4) 0.2768(3) 0.0639(9) Uani 1 1 d .
H9 H 0.1095 0.0623 0.3230 0.077 Uiso 1 1 calc R
C10 C 0.1046(4) 0.0254(5) 0.1468(4) 0.0929(14) Uani 1 1 d .
H10A H 0.0863 0.0945 0.1519 0.111 Uiso 1 1 calc R
H10B H 0.0206 -0.0657 0.1119 0.111 Uiso 1 1 calc R
C11 C 0.1853(7) 0.0104(6) 0.0595(5) 0.1167(18) Uani 1 1 d .
H11A H 0.1343 -0.0268 -0.0243 0.140 Uiso 1 1 calc R
H11B H 0.2649 0.1034 0.0882 0.140 Uiso 1 1 calc R
C12 C 0.2218(8) -0.0884(8) 0.0566(6) 0.145(2) Uani 1 1 d .
H12A H 0.1418 -0.1833 0.0203 0.174 Uiso 1 1 calc R
H12B H 0.2758 -0.0944 0.0026 0.174 Uiso 1 1 calc R
C13 C 0.2933(6) -0.0445(6) 0.1790(4) 0.118(2) Uani 1 1 d .
H13A H 0.3813 0.0396 0.2063 0.141 Uiso 1 1 calc R
H13B H 0.3034 -0.1199 0.1702 0.141 Uiso 1 1 calc R
C14 C 0.2322(4) -0.0105(4) 0.2822(3) 0.0686(10) Uani 1 1 d .
H14 H 0.1664 -0.0972 0.2803 0.082 Uiso 1 1 calc R
C15 C 0.3736(3) 0.2301(3) 0.4360(3) 0.0501(7) Uani 1 1 d .
C16 C 0.4135(3) 0.0694(3) 0.4657(3) 0.0557(8) Uani 1 1 d .
H16A H 0.4958 0.1597 0.5248 0.067 Uiso 1 1 calc R
H16B H 0.4352 0.0095 0.4034 0.067 Uiso 1 1 calc R
C17 C 0.2915(4) 0.0598(4) 0.6248(3) 0.0665(9) Uani 1 1 d .
H17 H 0.2223 0.0606 0.5829 0.080 Uiso 1 1 calc R
C18 C 0.3894(5) 0.2082(4) 0.7369(4) 0.0879(13) Uani 1 1 d .
H18A H 0.4418 0.2704 0.7076 0.105 Uiso 1 1 calc R
H18B H 0.3411 0.2450 0.7816 0.105 Uiso 1 1 calc R
C19 C 0.4810(5) 0.2133(5) 0.8264(4) 0.1018(15) Uani 1 1 d .
H19A H 0.5366 0.3097 0.8989 0.122 Uiso 1 1 calc R
H19B H 0.5380 0.1884 0.7857 0.122 Uiso 1 1 calc R
C20 C 0.4033(6) 0.1105(5) 0.8682(4) 0.1186(19) Uani 1 1 d .
H20A H 0.3479 0.1367 0.9108 0.142 Uiso 1 1 calc R
H20B H 0.4637 0.1161 0.9267 0.142 Uiso 1 1 calc R
C21 C 0.3175(5) -0.0411(4) 0.7558(4) 0.0913(13) Uani 1 1 d .
H21A H 0.3743 -0.0697 0.7194 0.110 Uiso 1 1 calc R
H21B H 0.2655 -0.1048 0.7840 0.110 Uiso 1 1 calc R
C22 C 0.2257(4) -0.0582(4) 0.6564(3) 0.0683(9) Uani 1 1 d .
H22 H 0.1478 -0.0654 0.6795 0.082 Uiso 1 1 calc R
C23 C 0.2654(3) -0.1468(3) 0.4668(3) 0.0478(7) Uani 1 1 d .
C24 C 0.0989(3) -0.3291(3) 0.5047(3) 0.0569(8) Uani 1 1 d .
H24A H 0.1252 -0.3375 0.5734 0.068 Uiso 1 1 calc R
H24B H 0.1073 -0.3922 0.4309 0.068 Uiso 1 1 calc R
C25 C 0.2066(6) 0.4695(5) 0.1604(4) 0.1097(17) Uani 1 1 d .
H25A H 0.1451 0.4175 0.1929 0.132 Uiso 1 1 calc R
H25B H 0.2723 0.5651 0.2306 0.132 Uiso 1 1 calc R
Cl1 Cl 0.2854(2) 0.38432(19) 0.09358(19) 0.1556(8) Uani 1 1 d .
Cl2 Cl 0.1215(2) 0.4819(2) 0.05672(16) 0.1539(7) Uani 1 1 d .
N1 N 0.3344(2) 0.0958(3) 0.4044(2) 0.0553(7) Uani 1 1 d .
N2 N 0.2901(2) 0.2196(3) 0.3495(2) 0.0519(6) Uani 1 1 d .
N3 N 0.1947(3) 0.3482(3) 0.4552(2) 0.0550(7) Uani 1 1 d .
N4 N 0.0382(2) 0.3735(3) 0.5187(2) 0.0512(6) Uani 1 1 d .
N5 N 0.3469(2) 0.0005(3) 0.5316(2) 0.0518(6) Uani 1 1 d .
N6 N 0.1863(3) -0.1829(3) 0.5356(2) 0.0559(7) Uani 1 1 d .
O1 O 0.0366(2) 0.3186(3) 0.3165(2) 0.0638(6) Uani 1 1 d .
O2 O 0.4679(2) 0.3412(2) 0.5257(2) 0.0682(7) Uani 1 1 d .
O3 O 0.2656(2) -0.2290(2) 0.3689(2) 0.0646(6) 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 0.0016 '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'
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_3
N3 C1 C2 111.3(3) . .
N3 C1 C6 100.0(3) . .
C2 C1 C6 114.3(3) . .
N3 C1 H1 110.3 . .
C2 C1 H1 110.3 . .
C6 C1 H1 110.3 . .
C1 C2 C3 112.9(4) . .
C1 C2 H2A 109.0 . .
C3 C2 H2A 109.0 . .
C1 C2 H2B 109.0 . .
C3 C2 H2B 109.0 . .
H2A C2 H2B 107.8 . .
C2 C3 C4 110.2(4) . .
C2 C3 H3A 109.6 . .
C4 C3 H3A 109.6 . .
C2 C3 H3B 109.6 . .
C4 C3 H3B 109.6 . .
H3A C3 H3B 108.1 . .
C5 C4 C3 111.9(4) . .
C5 C4 H4A 109.2 . .
C3 C4 H4A 109.2 . .
C5 C4 H4B 109.2 . .
C3 C4 H4B 109.2 . .
H4A C4 H4B 107.9 . .
C4 C5 C6 113.5(3) . .
C4 C5 H5A 108.9 . .
C6 C5 H5A 108.9 . .
C4 C5 H5B 108.9 . .
C6 C5 H5B 108.9 . .
H5A C5 H5B 107.7 . .
N4 C6 C5 116.6(3) . .
N4 C6 C1 100.2(2) . .
C5 C6 C1 115.2(3) . .
N4 C6 H6 108.1 . .
C5 C6 H6 108.1 . .
C1 C6 H6 108.1 . .
O1 C7 N3 127.1(3) . .
O1 C7 N4 125.4(3) . .
N3 C7 N4 107.5(3) . .
N3 C8 N2 112.1(2) . .
N3 C8 H8A 109.2 . .
N2 C8 H8A 109.2 . .
N3 C8 H8B 109.2 . .
N2 C8 H8B 109.2 . .
H8A C8 H8B 107.9 . .
N2 C9 C10 115.0(3) . .
N2 C9 C14 100.8(3) . .
C10 C9 C14 114.9(3) . .
N2 C9 H9 108.6 . .
C10 C9 H9 108.6 . .
C14 C9 H9 108.6 . .
C9 C10 C11 113.0(4) . .
C9 C10 H10A 109.0 . .
C11 C10 H10A 109.0 . .
C9 C10 H10B 109.0 . .
C11 C10 H10B 109.0 . .
H10A C10 H10B 107.8 . .
C12 C11 C10 109.9(5) . .
C12 C11 H11A 109.7 . .
C10 C11 H11A 109.7 . .
C12 C11 H11B 109.7 . .
C10 C11 H11B 109.7 . .
H11A C11 H11B 108.2 . .
C13 C12 C11 113.5(5) . .
C13 C12 H12A 108.9 . .
C11 C12 H12A 108.9 . .
C13 C12 H12B 108.9 . .
C11 C12 H12B 108.9 . .
H12A C12 H12B 107.7 . .
C12 C13 C14 116.7(5) . .
C12 C13 H13A 108.1 . .
C14 C13 H13A 108.1 . .
C12 C13 H13B 108.1 . .
C14 C13 H13B 108.1 . .
H13A C13 H13B 107.3 . .
N1 C14 C13 110.7(3) . .
N1 C14 C9 99.8(3) . .
C13 C14 C9 112.0(3) . .
N1 C14 H14 111.3 . .
C13 C14 H14 111.3 . .
C9 C14 H14 111.3 . .
O2 C15 N1 125.9(3) . .
O2 C15 N2 126.1(3) . .
N1 C15 N2 108.1(3) . .
N1 C16 N5 112.7(2) . .
N1 C16 H16A 109.1 . .
N5 C16 H16A 109.1 . .
N1 C16 H16B 109.1 . .
N5 C16 H16B 109.1 . .
H16A C16 H16B 107.8 . .
N5 C17 C18 115.8(3) . .
N5 C17 C22 100.0(3) . .
C18 C17 C22 114.4(3) . .
N5 C17 H17 108.7 . .
C18 C17 H17 108.7 . .
C22 C17 H17 108.7 . .
C19 C18 C17 113.7(3) . .
C19 C18 H18A 108.8 . .
C17 C18 H18A 108.8 . .
C19 C18 H18B 108.8 . .
C17 C18 H18B 108.8 . .
H18A C18 H18B 107.7 . .
C18 C19 C20 110.7(4) . .
C18 C19 H19A 109.5 . .
C20 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
C20 C19 H19B 109.5 . .
H19A C19 H19B 108.1 . .
C19 C20 C21 110.1(4) . .
C19 C20 H20A 109.6 . .
C21 C20 H20A 109.6 . .
C19 C20 H20B 109.6 . .
C21 C20 H20B 109.6 . .
H20A C20 H20B 108.2 . .
C22 C21 C20 113.4(4) . .
C22 C21 H21A 108.9 . .
C20 C21 H21A 108.9 . .
C22 C21 H21B 108.9 . .
C20 C21 H21B 108.9 . .
H21A C21 H21B 107.7 . .
N6 C22 C21 110.8(3) . .
N6 C22 C17 100.1(3) . .
C21 C22 C17 114.2(3) . .
N6 C22 H22 110.5 . .
C21 C22 H22 110.5 . .
C17 C22 H22 110.5 . .
O3 C23 N6 126.3(3) . .
O3 C23 N5 126.5(3) . .
N6 C23 N5 107.2(3) . .
N6 C24 N4 111.8(2) . 2_556
N6 C24 H24A 109.2 . .
N4 C24 H24A 109.2 2_556 .
N6 C24 H24B 109.2 . .
N4 C24 H24B 109.2 2_556 .
H24A C24 H24B 107.9 . .
Cl2 C25 Cl1 113.6(3) . .
Cl2 C25 H25A 108.8 . .
Cl1 C25 H25A 108.8 . .
Cl2 C25 H25B 108.8 . .
Cl1 C25 H25B 108.8 . .
H25A C25 H25B 107.7 . .
C15 N1 C16 121.8(3) . .
C15 N1 C14 111.2(3) . .
C16 N1 C14 124.2(3) . .
C15 N2 C8 119.3(3) . .
C15 N2 C9 109.0(2) . .
C8 N2 C9 121.4(2) . .
C7 N3 C8 123.3(3) . .
C7 N3 C1 111.4(2) . .
C8 N3 C1 123.2(2) . .
C7 N4 C24 118.9(3) . 2_556
C7 N4 C6 108.4(2) . .
C24 N4 C6 120.5(2) 2_556 .
C23 N5 C16 118.8(3) . .
C23 N5 C17 108.9(2) . .
C16 N5 C17 121.8(3) . .
C23 N6 C24 122.9(3) . .
C23 N6 C22 111.4(3) . .
C24 N6 C22 123.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N3 1.454(4) .
C1 C2 1.509(6) .
C1 C6 1.535(5) .
C1 H1 0.9800 .
C2 C3 1.510(6) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.540(8) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.489(7) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.504(5) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 N4 1.472(4) .
C6 H6 0.9800 .
C7 O1 1.219(4) .
C7 N3 1.355(4) .
C7 N4 1.384(4) .
C8 N3 1.445(4) .
C8 N2 1.452(4) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 N2 1.465(4) .
C9 C10 1.503(5) .
C9 C14 1.542(5) .
C9 H9 0.9800 .
C10 C11 1.516(7) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.489(7) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.448(7) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.524(6) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 N1 1.456(4) .
C14 H14 0.9800 .
C15 O2 1.223(4) .
C15 N1 1.356(4) .
C15 N2 1.369(4) .
C16 N1 1.446(4) .
C16 N5 1.447(4) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 N5 1.472(4) .
C17 C18 1.511(5) .
C17 C22 1.544(5) .
C17 H17 0.9800 .
C18 C19 1.503(7) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.513(7) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.517(6) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.503(6) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 N6 1.452(4) .
C22 H22 0.9800 .
C23 O3 1.212(4) .
C23 N6 1.368(4) .
C23 N5 1.379(4) .
C24 N6 1.449(4) .
C24 N4 1.451(4) 2_556
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 Cl2 1.731(6) .
C25 Cl1 1.744(5) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
N4 C24 1.451(4) 2_556
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
N3 C1 C2 C3 158.8(4) . .
C6 C1 C2 C3 46.4(5) . .
C1 C2 C3 C4 -55.0(6) . .
C2 C3 C4 C5 58.3(6) . .
C3 C4 C5 C6 -52.7(6) . .
C4 C5 C6 N4 -73.3(5) . .
C4 C5 C6 C1 43.6(5) . .
N3 C1 C6 N4 -33.3(3) . .
C2 C1 C6 N4 85.6(3) . .
N3 C1 C6 C5 -159.3(3) . .
C2 C1 C6 C5 -40.3(4) . .
N2 C9 C10 C11 68.8(5) . .
C14 C9 C10 C11 -47.5(5) . .
C9 C10 C11 C12 55.1(6) . .
C10 C11 C12 C13 -56.7(8) . .
C11 C12 C13 C14 51.0(9) . .
C12 C13 C14 N1 -150.8(5) . .
C12 C13 C14 C9 -40.4(7) . .
N2 C9 C14 N1 31.4(3) . .
C10 C9 C14 N1 155.6(3) . .
N2 C9 C14 C13 -85.8(4) . .
C10 C9 C14 C13 38.5(5) . .
N5 C17 C18 C19 -71.4(5) . .
C22 C17 C18 C19 44.1(5) . .
C17 C18 C19 C20 -55.0(5) . .
C18 C19 C20 C21 60.1(6) . .
C19 C20 C21 C22 -56.0(6) . .
C20 C21 C22 N6 157.5(4) . .
C20 C21 C22 C17 45.4(5) . .
N5 C17 C22 N6 -33.1(3) . .
C18 C17 C22 N6 -157.5(3) . .
N5 C17 C22 C21 85.3(4) . .
C18 C17 C22 C21 -39.1(5) . .
O2 C15 N1 C16 -9.0(5) . .
N2 C15 N1 C16 170.5(3) . .
O2 C15 N1 C14 -171.0(3) . .
N2 C15 N1 C14 8.5(4) . .
N5 C16 N1 C15 117.7(3) . .
N5 C16 N1 C14 -82.6(4) . .
C13 C14 N1 C15 92.4(4) . .
C9 C14 N1 C15 -25.7(4) . .
C13 C14 N1 C16 -69.1(4) . .
C9 C14 N1 C16 172.7(3) . .
O2 C15 N2 C8 -20.4(4) . .
N1 C15 N2 C8 160.1(3) . .
O2 C15 N2 C9 -166.1(3) . .
N1 C15 N2 C9 14.4(3) . .
N3 C8 N2 C15 -81.1(3) . .
N3 C8 N2 C9 60.3(4) . .
C10 C9 N2 C15 -153.5(3) . .
C14 C9 N2 C15 -29.3(3) . .
C10 C9 N2 C8 61.6(4) . .
C14 C9 N2 C8 -174.2(3) . .
O1 C7 N3 C8 7.4(5) . .
N4 C7 N3 C8 -171.6(3) . .
O1 C7 N3 C1 171.6(3) . .
N4 C7 N3 C1 -7.4(3) . .
N2 C8 N3 C7 -120.4(3) . .
N2 C8 N3 C1 77.3(4) . .
C2 C1 N3 C7 -94.6(3) . .
C6 C1 N3 C7 26.5(3) . .
C2 C1 N3 C8 69.6(4) . .
C6 C1 N3 C8 -169.3(3) . .
O1 C7 N4 C24 21.8(4) . 2_556
N3 C7 N4 C24 -159.2(2) . 2_556
O1 C7 N4 C6 164.4(3) . .
N3 C7 N4 C6 -16.6(3) . .
C5 C6 N4 C7 156.8(3) . .
C1 C6 N4 C7 31.8(3) . .
C5 C6 N4 C24 -61.3(4) . 2_556
C1 C6 N4 C24 173.7(3) . 2_556
O3 C23 N5 C16 19.1(4) . .
N6 C23 N5 C16 -162.5(2) . .
O3 C23 N5 C17 164.5(3) . .
N6 C23 N5 C17 -17.0(3) . .
N1 C16 N5 C23 87.4(3) . .
N1 C16 N5 C17 -53.5(4) . .
C18 C17 N5 C23 155.3(3) . .
C22 C17 N5 C23 31.9(3) . .
C18 C17 N5 C16 -60.5(4) . .
C22 C17 N5 C16 176.1(3) . .
O3 C23 N6 C24 6.3(5) . .
N5 C23 N6 C24 -172.1(3) . .
O3 C23 N6 C22 171.5(3) . .
N5 C23 N6 C22 -7.0(3) . .
N4 C24 N6 C23 -120.7(3) 2_556 .
N4 C24 N6 C22 76.0(4) 2_556 .
C21 C22 N6 C23 -94.8(3) . .
C17 C22 N6 C23 26.0(4) . .
C21 C22 N6 C24 70.2(4) . .
C17 C22 N6 C24 -169.0(3) . .
