#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:53:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180403 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/72/7207293.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_7207293
loop_
_publ_author_name
'Tabata, Hideyuki'
'Tokoyama, Hiroaki'
'Yamakado, Hideo'
'Okuno, Tsunehisa'
_publ_section_title
;
 Preparation and properties of two-legged ladder polymers based on
 polydiacetylenes
;
_journal_issue                   1
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              115
_journal_paper_doi               10.1039/c1jm13896k
_journal_volume                  22
_journal_year                    2012
_chemical_formula_moiety         'C44 H34 N4 O4'
_chemical_formula_sum            'C44 H34 N4 O4'
_chemical_formula_weight         682.78
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             2011-08-09
_audit_creation_method           'by CrystalStructure 4.0'
_cell_angle_alpha                106.847(3)
_cell_angle_beta                 91.096(5)
_cell_angle_gamma                100.771(4)
_cell_formula_units_Z            2
_cell_length_a                   9.589(3)
_cell_length_b                   13.452(4)
_cell_length_c                   14.158(4)
_cell_measurement_reflns_used    4795
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.01
_cell_volume                     1711.9(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 28.445
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14154
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             716.00
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.298
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     503
_refine_ls_number_reflns         6093
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0046Fo² + 1.0000σ(Fo²)]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1771
_reflns_number_gt                5550
_reflns_number_total             7549
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c1jm13896k.txt
_cod_data_source_block           1
_cod_database_code               7207293
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -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
O1A O 0.25998(14) -0.06223(11) 0.07464(11) 0.0293(4) Uani 1.0 2 d .
O2A O 0.43686(14) -0.14683(11) 0.01494(11) 0.0307(5) Uani 1.0 2 d .
O1B O 0.76672(14) -0.07225(11) 0.09515(11) 0.0311(4) Uani 1.0 2 d .
O2B O 0.93245(15) -0.15926(12) 0.01783(12) 0.0363(5) Uani 1.0 2 d .
N1A N 0.00539(16) 0.28548(12) 0.47852(12) 0.0207(4) Uani 1.0 2 d .
N2A N 0.20156(17) -0.21960(13) -0.03725(12) 0.0262(5) Uani 1.0 2 d .
N1B N 0.50454(16) 0.28356(12) 0.46963(12) 0.0220(4) Uani 1.0 2 d .
N2B N 0.69713(17) -0.23892(13) 0.00523(13) 0.0308(5) Uani 1.0 2 d .
C1A C 0.08092(19) 0.23580(14) 0.40721(14) 0.0215(5) Uani 1.0 2 d .
C2A C 0.1513(2) 0.18942(14) 0.34672(14) 0.0226(5) Uani 1.0 2 d .
C3A C 0.22760(19) 0.13445(14) 0.27621(14) 0.0231(5) Uani 1.0 2 d .
C4A C 0.2939(2) 0.08579(14) 0.21378(14) 0.0244(5) Uani 1.0 2 d .
C5A C 0.3680(2) 0.02268(15) 0.13767(15) 0.0291(6) Uani 1.0 2 d .
C6A C 0.3112(2) -0.14449(15) 0.01609(14) 0.0241(5) Uani 1.0 2 d .
C7A C 0.2175(2) -0.31928(15) -0.10029(14) 0.0233(5) Uani 1.0 2 d .
C8A C 0.1154(2) -0.40867(15) -0.10349(14) 0.0254(5) Uani 1.0 2 d .
C9A C 0.1315(2) -0.50926(15) -0.15756(14) 0.0267(5) Uani 1.0 2 d .
C10A C 0.2510(2) -0.51846(16) -0.21207(14) 0.0278(5) Uani 1.0 2 d .
C11A C 0.3506(2) -0.42977(16) -0.21220(14) 0.0285(6) Uani 1.0 2 d .
C12A C 0.3353(2) -0.32919(15) -0.15646(14) 0.0255(5) Uani 1.0 2 d .
C13A C 0.0272(3) -0.60728(17) -0.15568(16) 0.0341(6) Uani 1.0 2 d .
C14A C -0.05517(19) 0.23096(14) 0.54673(13) 0.0209(5) Uani 1.0 2 d .
C15A C 0.0130(2) 0.15727(15) 0.56937(15) 0.0275(6) Uani 1.0 2 d .
C16A C -0.0462(3) 0.10357(16) 0.63433(16) 0.0315(6) Uani 1.0 2 d .
C17A C -0.1704(3) 0.12334(16) 0.67627(16) 0.0304(6) Uani 1.0 2 d .
C18A C -0.2397(2) 0.19555(15) 0.65166(14) 0.0265(5) Uani 1.0 2 d .
C19A C -0.18146(19) 0.24989(14) 0.58667(13) 0.0225(5) Uani 1.0 2 d .
C20A C -0.00115(18) 0.39357(13) 0.48972(13) 0.0185(5) Uani 1.0 2 d .
C21A C -0.01240(18) 0.42732(14) 0.40636(14) 0.0208(5) Uani 1.0 2 d .
C22A C 0.01089(19) 0.46683(14) 0.58347(13) 0.0210(5) Uani 1.0 2 d .
C1B C 0.5847(2) 0.23776(14) 0.39923(14) 0.0231(5) Uani 1.0 2 d .
C2B C 0.6593(2) 0.19604(14) 0.33955(14) 0.0246(5) Uani 1.0 2 d .
C3B C 0.73950(19) 0.14306(14) 0.27030(14) 0.0237(5) Uani 1.0 2 d .
C4B C 0.8085(2) 0.09248(15) 0.21190(15) 0.0261(5) Uani 1.0 2 d .
C5B C 0.8781(2) 0.02000(15) 0.13980(15) 0.0276(6) Uani 1.0 2 d .
C6B C 0.8101(2) -0.15772(15) 0.03635(14) 0.0251(5) Uani 1.0 2 d .
C7B C 0.7058(2) -0.33555(15) -0.06897(15) 0.0260(5) Uani 1.0 2 d .
C8B C 0.6712(2) -0.43065(15) -0.04707(14) 0.0264(5) Uani 1.0 2 d .
C9B C 0.6707(2) -0.52702(15) -0.11995(15) 0.0256(5) Uani 1.0 2 d .
C10B C 0.7082(2) -0.52399(16) -0.21388(15) 0.0286(5) Uani 1.0 2 d .
C11B C 0.7434(3) -0.42900(17) -0.23555(16) 0.0322(6) Uani 1.0 2 d .
C12B C 0.7439(3) -0.33394(17) -0.16199(16) 0.0313(6) Uani 1.0 2 d .
C13B C 0.6327(3) -0.63009(16) -0.09712(16) 0.0339(6) Uani 1.0 2 d .
C14B C 0.44033(19) 0.22417(14) 0.53257(14) 0.0217(5) Uani 1.0 2 d .
C15B C 0.40369(19) 0.11387(14) 0.49541(15) 0.0244(5) Uani 1.0 2 d .
C16B C 0.3502(2) 0.05500(15) 0.55824(16) 0.0286(6) Uani 1.0 2 d .
C17B C 0.3315(2) 0.10453(16) 0.65588(16) 0.0299(6) Uani 1.0 2 d .
C18B C 0.3650(2) 0.21444(16) 0.69112(15) 0.0289(6) Uani 1.0 2 d .
C19B C 0.4209(2) 0.27477(15) 0.63055(14) 0.0261(5) Uani 1.0 2 d .
C20B C 0.50135(19) 0.39339(14) 0.48628(13) 0.0211(5) Uani 1.0 2 d .
C21B C 0.62124(19) 0.46134(14) 0.47034(14) 0.0235(5) Uani 1.0 2 d .
C22B C 0.38034(19) 0.43229(14) 0.51572(14) 0.0231(5) Uani 1.0 2 d .
H1A H 0.1098 -0.2062 -0.0181 0.0313 Uiso 1.0 2 calc R
H1B H 0.6037 -0.2224 0.0173 0.0352 Uiso 1.0 2 calc R
H2A H 0.4418 -0.0158 0.1647 0.0329 Uiso 1.0 2 calc R
H3A H 0.4165 0.0717 0.0980 0.0322 Uiso 1.0 2 calc R
H4A H 0.0324 -0.3999 -0.0643 0.0299 Uiso 1.0 2 calc R
H5A H 0.2579 -0.5947 -0.2539 0.0328 Uiso 1.0 2 calc R
H6A H 0.4393 -0.4378 -0.2508 0.0341 Uiso 1.0 2 calc R
H7A H 0.4090 -0.2622 -0.1496 0.0306 Uiso 1.0 2 calc R
H8A H 0.0769 -0.6454 -0.1190 0.0394 Uiso 1.0 2 calc R
H9A H -0.0006 -0.6566 -0.2232 0.0402 Uiso 1.0 2 calc R
H10A H -0.0544 -0.5889 -0.1147 0.0398 Uiso 1.0 2 calc R
H11A H 0.1041 0.1474 0.5416 0.0337 Uiso 1.0 2 calc R
H12A H 0.0004 0.0473 0.6451 0.0399 Uiso 1.0 2 calc R
H13A H -0.2079 0.0885 0.7210 0.0380 Uiso 1.0 2 calc R
H14A H -0.3384 0.2070 0.6780 0.0309 Uiso 1.0 2 calc R
H15A H -0.2357 0.2999 0.5672 0.0268 Uiso 1.0 2 calc R
H16A H -0.0249 0.3737 0.3396 0.0244 Uiso 1.0 2 calc R
H17A H 0.0156 0.4432 0.6453 0.0252 Uiso 1.0 2 calc R
H2B H 0.9681 -0.0007 0.1651 0.0322 Uiso 1.0 2 calc R
H3B H 0.9109 0.0538 0.0835 0.0316 Uiso 1.0 2 calc R
H4B H 0.6456 -0.4335 0.0228 0.0310 Uiso 1.0 2 calc R
H5B H 0.7050 -0.5945 -0.2634 0.0338 Uiso 1.0 2 calc R
H6B H 0.7697 -0.4280 -0.3019 0.0389 Uiso 1.0 2 calc R
H7B H 0.7698 -0.2645 -0.1823 0.0394 Uiso 1.0 2 calc R
H8B H 0.7055 -0.6784 -0.1180 0.0401 Uiso 1.0 2 calc R
H9B H 0.5419 -0.6729 -0.1325 0.0404 Uiso 1.0 2 calc R
H10B H 0.6190 -0.6211 -0.0225 0.0404 Uiso 1.0 2 calc R
H11B H 0.4155 0.0763 0.4203 0.0290 Uiso 1.0 2 calc R
H12B H 0.3232 -0.0247 0.5271 0.0351 Uiso 1.0 2 calc R
H13B H 0.3046 0.0738 0.7164 0.0373 Uiso 1.0 2 calc R
H14B H 0.3458 0.2483 0.7596 0.0353 Uiso 1.0 2 calc R
H15B H 0.4488 0.3540 0.6577 0.0302 Uiso 1.0 2 calc R
H16B H 0.7106 0.4313 0.4485 0.0278 Uiso 1.0 2 calc R
H17B H 0.2956 0.3832 0.5268 0.0271 Uiso 1.0 2 calc R
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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C5A O1A C6A 114.52(15) yes . .
C5B O1B C6B 115.82(15) yes . .
C1A N1A C14A 118.68(17) yes . .
C1A N1A C20A 118.90(17) yes . .
C14A N1A C20A 122.17(15) yes . .
C6A N2A C7A 123.73(17) yes . .
C1B N1B C14B 118.47(17) yes . .
C1B N1B C20B 118.45(17) yes . .
C14B N1B C20B 122.63(16) yes . .
C6B N2B C7B 122.08(17) yes . .
N1A C1A C2A 176.8(3) yes . .
C1A C2A C3A 178.17(18) yes . .
C2A C3A C4A 179.57(19) yes . .
C3A C4A C5A 177.17(18) yes . .
O1A C5A C4A 106.45(15) yes . .
O1A C6A O2A 123.15(15) yes . .
O1A C6A N2A 109.39(17) yes . .
O2A C6A N2A 127.46(18) yes . .
N2A C7A C8A 118.74(18) yes . .
N2A C7A C12A 121.21(17) yes . .
C8A C7A C12A 120.03(17) yes . .
C7A C8A C9A 121.21(18) yes . .
C8A C9A C10A 118.24(18) yes . .
C8A C9A C13A 121.71(19) yes . .
C10A C9A C13A 120.02(19) yes . .
C9A C10A C11A 121.00(18) yes . .
C10A C11A C12A 120.55(19) yes . .
C7A C12A C11A 118.90(18) yes . .
N1A C14A C15A 119.14(17) yes . .
N1A C14A C19A 120.18(19) yes . .
C15A C14A C19A 120.66(19) yes . .
C14A C15A C16A 119.3(2) yes . .
C15A C16A C17A 120.7(3) yes . .
C16A C17A C18A 119.8(3) yes . .
C17A C18A C19A 120.1(2) yes . .
C14A C19A C18A 119.5(2) yes . .
N1A C20A C21A 119.85(15) yes . .
N1A C20A C22A 120.58(18) yes . .
C21A C20A C22A 119.49(18) yes . .
C20A C21A C22A 120.24(16) yes . 2_566
C20A C22A C21A 120.27(19) yes . 2_566
N1B C1B C2B 177.2(3) yes . .
C1B C2B C3B 176.85(19) yes . .
C2B C3B C4B 176.6(3) yes . .
C3B C4B C5B 173.00(19) yes . .
O1B C5B C4B 104.89(15) yes . .
O1B C6B O2B 123.93(16) yes . .
O1B C6B N2B 109.22(17) yes . .
O2B C6B N2B 126.83(18) yes . .
N2B C7B C8B 119.24(19) yes . .
N2B C7B C12B 120.2(2) yes . .
C8B C7B C12B 120.51(18) yes . .
C7B C8B C9B 120.5(2) yes . .
C8B C9B C10B 118.2(2) yes . .
C8B C9B C13B 120.9(2) yes . .
C10B C9B C13B 120.92(17) yes . .
C9B C10B C11B 121.25(18) yes . .
C10B C11B C12B 119.7(3) yes . .
C7B C12B C11B 119.8(3) yes . .
N1B C14B C15B 118.99(17) yes . .
N1B C14B C19B 120.82(16) yes . .
C15B C14B C19B 120.1(2) yes . .
C14B C15B C16B 119.32(18) yes . .
C15B C16B C17B 120.96(18) yes . .
C16B C17B C18B 119.1(3) yes . .
C17B C18B C19B 121.07(19) yes . .
C14B C19B C18B 119.43(18) yes . .
N1B C20B C21B 119.32(17) yes . .
N1B C20B C22B 121.01(16) yes . .
C21B C20B C22B 119.65(18) yes . .
C20B C21B C22B 120.31(18) yes . 2_666
C20B C22B C21B 120.04(17) yes . 2_666
C6A N2A H1A 113.597 no . .
C7A N2A H1A 121.387 no . .
C6B N2B H1B 116.960 no . .
C7B N2B H1B 117.920 no . .
O1A C5A H2A 105.611 no . .
O1A C5A H3A 110.422 no . .
C4A C5A H2A 114.693 no . .
C4A C5A H3A 107.248 no . .
H2A C5A H3A 112.253 no . .
C7A C8A H4A 118.805 no . .
C9A C8A H4A 119.943 no . .
C9A C10A H5A 116.295 no . .
C11A C10A H5A 122.662 no . .
C10A C11A H6A 120.196 no . .
C12A C11A H6A 119.188 no . .
C7A C12A H7A 117.193 no . .
C11A C12A H7A 123.729 no . .
C9A C13A H8A 107.303 no . .
C9A C13A H9A 111.545 no . .
C9A C13A H10A 111.508 no . .
H8A C13A H9A 106.485 no . .
H8A C13A H10A 104.027 no . .
H9A C13A H10A 115.248 no . .
C14A C15A H11A 118.664 no . .
C16A C15A H11A 122.010 no . .
C15A C16A H12A 117.583 no . .
C17A C16A H12A 121.607 no . .
C16A C17A H13A 120.118 no . .
C18A C17A H13A 120.097 no . .
C17A C18A H14A 120.974 no . .
C19A C18A H14A 118.849 no . .
C14A C19A H15A 121.417 no . .
C18A C19A H15A 118.986 no . .
C20A C21A H16A 118.837 no . .
C22A C21A H16A 120.887 no 2_566 .
C20A C22A H17A 120.623 no . .
C21A C22A H17A 119.085 no 2_566 .
O1B C5B H2B 111.839 no . .
O1B C5B H3B 107.084 no . .
C4B C5B H2B 117.603 no . .
C4B C5B H3B 109.254 no . .
H2B C5B H3B 105.775 no . .
C7B C8B H4B 121.794 no . .
C9B C8B H4B 117.703 no . .
C9B C10B H5B 115.259 no . .
C11B C10B H5B 123.470 no . .
C10B C11B H6B 120.411 no . .
C12B C11B H6B 119.868 no . .
C7B C12B H7B 123.386 no . .
C11B C12B H7B 116.781 no . .
C9B C13B H8B 113.857 no . .
C9B C13B H9B 111.671 no . .
C9B C13B H10B 113.349 no . .
H8B C13B H9B 104.724 no . .
H8B C13B H10B 107.324 no . .
H9B C13B H10B 105.188 no . .
C14B C15B H11B 119.602 no . .
C16B C15B H11B 121.073 no . .
C15B C16B H12B 116.094 no . .
C17B C16B H12B 122.909 no . .
C16B C17B H13B 131.711 no . .
C18B C17B H13B 108.876 no . .
C17B C18B H14B 117.826 no . .
C19B C18B H14B 121.090 no . .
C14B C19B H15B 120.204 no . .
C18B C19B H15B 120.351 no . .
C20B C21B H16B 118.806 no . .
C22B C21B H16B 120.884 no 2_666 .
C20B C22B H17B 118.967 no . .
C21B C22B H17B 120.996 no 2_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
O1A C5A 1.451(2) yes .
O1A C6A 1.356(3) yes .
O2A C6A 1.212(3) yes .
O1B C5B 1.451(2) yes .
O1B C6B 1.351(3) yes .
O2B C6B 1.210(3) yes .
N1A C1A 1.345(3) yes .
N1A C14A 1.442(3) yes .
N1A C20A 1.430(3) yes .
N2A C6A 1.352(3) yes .
N2A C7A 1.416(3) yes .
N1B C1B 1.347(3) yes .
N1B C14B 1.436(3) yes .
N1B C20B 1.433(3) yes .
N2B C6B 1.350(3) yes .
N2B C7B 1.433(3) yes .
C1A C2A 1.203(3) yes .
C2A C3A 1.371(3) yes .
C3A C4A 1.206(3) yes .
C4A C5A 1.453(3) yes .
C7A C8A 1.390(3) yes .
C7A C12A 1.398(3) yes .
C8A C9A 1.387(3) yes .
C9A C10A 1.398(3) yes .
C9A C13A 1.506(3) yes .
C10A C11A 1.382(3) yes .
C11A C12A 1.391(3) yes .
C14A C15A 1.390(4) yes .
C14A C19A 1.382(3) yes .
C15A C16A 1.393(4) yes .
C16A C17A 1.377(4) yes .
C17A C18A 1.391(4) yes .
C18A C19A 1.396(3) yes .
C20A C21A 1.391(3) yes .
C20A C22A 1.393(3) yes .
C21A C22A 1.386(3) yes 2_566
C1B C2B 1.200(3) yes .
C2B C3B 1.375(3) yes .
C3B C4B 1.203(3) yes .
C4B C5B 1.460(3) yes .
C7B C8B 1.385(3) yes .
C7B C12B 1.379(4) yes .
C8B C9B 1.403(3) yes .
C9B C10B 1.394(4) yes .
C9B C13B 1.495(4) yes .
C10B C11B 1.382(4) yes .
C11B C12B 1.395(3) yes .
C14B C15B 1.395(3) yes .
C14B C19B 1.390(3) yes .
C15B C16B 1.398(4) yes .
C16B C17B 1.381(3) yes .
C17B C18B 1.388(3) yes .
C18B C19B 1.393(4) yes .
C20B C21B 1.395(3) yes .
C20B C22B 1.383(3) yes .
C21B C22B 1.390(3) yes 2_666
N2A H1A 0.959 no .
N2B H1B 0.969 no .
C5A H2A 1.075 no .
C5A H3A 1.038 no .
C8A H4A 0.985 no .
C10A H5A 1.040 no .
C11A H6A 1.026 no .
C12A H7A 1.015 no .
C13A H8A 0.998 no .
C13A H9A 0.991 no .
C13A H10A 1.008 no .
C15A H11A 0.981 no .
C16A H12A 0.993 no .
C17A H13A 0.932 no .
C18A H14A 1.046 no .
C19A H15A 1.016 no .
C21A H16A 0.998 no .
C22A H17A 1.017 no .
C5B H2B 1.042 no .
C5B H3B 1.052 no .
C8B H4B 1.033 no .
C10B H5B 0.997 no .
C11B H6B 0.980 no .
C12B H7B 1.043 no .
C13B H8B 1.031 no .
C13B H9B 0.985 no .
C13B H10B 1.042 no .
C15B H11B 1.055 no .
C16B H12B 1.014 no .
C17B H13B 1.070 no .
C18B H14B 0.982 no .
C19B H15B 1.004 no .
C21B H16B 1.030 no .
C22B H17B 0.993 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
O1A C3A 3.347(3) no .
O1A C7A 3.568(3) no .
O2A C5A 2.639(3) no .
O2A C7A 2.884(2) no .
O2A C12A 2.902(3) no .
O1B C3B 3.279(3) no .
O1B C7B 3.562(3) no .
O2B C5B 2.676(3) no .
O2B C7B 2.853(3) no .
O2B C12B 3.169(3) no .
N2A C5A 3.540(3) no .
N2B C5B 3.541(3) no .
C1A C15A 2.831(4) no .
C1A C21A 2.884(3) no .
C1A C22A 3.562(3) no .
C2A C14A 3.459(3) no .
C2A C15A 3.552(4) no .
C2A C20A 3.488(3) no .
C4A C6A 3.555(3) no .
C6A C8A 3.594(3) no .
C6A C12A 2.985(3) no .
C7A C10A 2.769(3) no .
C8A C11A 2.767(3) no .
C9A C12A 2.810(3) no .
C14A C17A 2.775(4) no .
C14A C22A 3.003(3) no .
C15A C18A 2.779(3) no .
C16A C19A 2.775(4) no .
C19A C20A 2.998(3) no .
C19A C22A 3.160(3) no .
C20A C20A 2.789(3) no 2_566
C21A C21A 2.776(3) no 2_566
C22A C22A 2.775(3) no 2_566
C1B C15B 2.823(3) no .
C1B C21B 2.832(3) no .
C1B C22B 3.598(3) no .
C2B C14B 3.455(3) no .
C2B C15B 3.565(3) no .
C2B C20B 3.476(3) no .
C4B C6B 3.561(3) no .
C6B C8B 3.500(3) no .
C6B C12B 3.069(3) no .
C7B C10B 2.765(3) no .
C8B C11B 2.775(4) no .
C9B C12B 2.797(4) no .
C14B C17B 2.792(4) no .
C14B C22B 3.035(3) no .
C15B C18B 2.775(3) no .
C16B C19B 2.778(3) no .
C19B C20B 2.967(3) no .
C19B C22B 3.093(4) no .
C20B C20B 2.786(3) no 2_666
C21B C21B 2.769(3) no 2_666
C22B C22B 2.780(3) no 2_666
O1A O1B 3.433(3) no 2_655
O1A O2B 3.159(2) no 1_455
O1A C5B 3.524(3) no 2_655
O2A O1B 3.212(2) no .
O2A N2B 2.975(3) no .
O2A C5A 3.469(3) no 2_655
O2A C13B 3.480(3) no 2_645
O1B O1A 3.433(3) no 2_655
O1B O2A 3.212(2) no .
O2B O1A 3.159(2) no 1_655
O2B N2A 2.902(3) no 1_655
N2A O2B 2.902(3) no 1_455
N2A C4B 3.399(4) no 2_655
N2A C5B 3.590(4) no 2_655
N1B C19A 3.574(3) no 1_655
N2B O2A 2.975(3) no .
C1A C3B 3.586(3) no 1_455
C1A C4B 3.597(3) no 1_455
C1A C22B 3.497(3) no .
C2A C4B 3.587(3) no 1_455
C3A C12B 3.486(4) no 2_655
C5A O2A 3.469(3) no 2_655
C7A C13B 3.414(4) no 2_645
C8A C13B 3.547(4) no 2_645
C11A C21B 3.577(3) no 2_655
C12A C2B 3.549(4) no 2_655
C12A C3B 3.514(4) no 2_655
C15A C17B 3.536(4) no .
C19A N1B 3.574(3) no 1_455
C19A C1B 3.388(3) no 1_455
C20A C22B 3.594(3) no .
C21A C11B 3.571(4) no 2_655
C1B C19A 3.388(3) no 1_655
C2B C12A 3.549(4) no 2_655
C3B C1A 3.586(3) no 1_655
C3B C12A 3.514(4) no 2_655
C4B N2A 3.399(4) no 2_655
C4B C1A 3.597(3) no 1_655
C4B C2A 3.587(3) no 1_655
C5B O1A 3.524(3) no 2_655
C5B N2A 3.590(4) no 2_655
C11B C21A 3.571(4) no 2_655
C12B C3A 3.486(4) no 2_655
C13B O2A 3.480(3) no 2_645
C13B C7A 3.414(4) no 2_645
C13B C8A 3.547(4) no 2_645
C15B C16B 3.518(3) no 2_656
C16B C15B 3.518(3) no 2_656
C17B C15A 3.536(4) no .
C21B C11A 3.577(3) no 2_655
C22B C1A 3.497(3) no .
C22B C20A 3.594(3) no .
O1A H1A 2.2271 no .
O2A H1A 3.0795 no .
O2A H2A 2.3245 no .
O2A H3A 2.8779 no .
O2A H7A 2.3733 no .
O1B H1B 2.2807 no .
O2B H1B 3.1070 no .
O2B H2B 2.4771 no .
O2B H3B 2.7939 no .
O2B H7B 3.0242 no .
N1A H11A 2.5942 no .
N1A H15A 2.6638 no .
N1A H16A 2.6117 no .
N1A H17A 2.6639 no .
N2A H4A 2.5744 no .
N2A H7A 2.6142 no .
N1B H11B 2.6361 no .
N1B H15B 2.6561 no .
N1B H16B 2.6159 no .
N1B H17B 2.6273 no .
N2B H4B 2.6563 no .
N2B H7B 2.6989 no .
C1A H11A 2.5452 no .
C1A H16A 2.6613 no .
C2A H11A 2.9989 no .
C2A H16A 3.2732 no .
C3A H2A 3.2592 no .
C3A H3A 3.1419 no .
C6A H2A 2.4433 no .
C6A H3A 2.7793 no .
C6A H7A 2.7159 no .
C7A H6A 3.3283 no .
C8A H1A 2.6516 no .
C8A H5A 3.3113 no .
C8A H7A 3.3131 no .
C8A H8A 3.0786 no .
C8A H9A 3.2400 no .
C8A H10A 2.6165 no .
C9A H6A 3.3470 no .
C10A H4A 3.2860 no .
C10A H7A 3.3452 no .
C10A H8A 2.7861 no .
C10A H9A 2.7274 no .
C10A H10A 3.3539 no .
C12A H1A 3.2971 no .
C12A H4A 3.2978 no .
C12A H5A 3.3652 no .
C13A H4A 2.7041 no .
C13A H5A 2.6401 no .
C14A H12A 3.2841 no .
C14A H14A 3.3387 no .
C14A H17A 2.7367 no .
C15A H13A 3.2471 no .
C15A H15A 3.3333 no .
C16A H14A 3.3457 no .
C17A H11A 3.3015 no .
C17A H15A 3.3260 no .
C18A H12A 3.3020 no .
C19A H11A 3.2824 no .
C19A H13A 3.2559 no .
C19A H17A 2.8061 no .
C20A H15A 2.7723 no .
C20A H16A 3.3170 no 2_566
C20A H17A 3.3214 no 2_566
C21A H17A 3.3297 no .
C22A H15A 2.8951 no .
C22A H16A 3.3008 no .
C1B H11B 2.5526 no .
C1B H16B 2.5422 no .
C2B H11B 3.0214 no .
C2B H16B 3.0325 no .
C3B H2B 3.2868 no .
C3B H3B 3.1939 no .
C6B H2B 2.5585 no .
C6B H3B 2.7060 no .
C6B H7B 2.9942 no .
C7B H6B 3.2837 no .
C8B H1B 2.8840 no .
C8B H5B 3.2766 no .
C8B H7B 3.3637 no .
C8B H8B 3.2720 no .
C8B H9B 3.1253 no .
C8B H10B 2.6418 no .
C9B H6B 3.3047 no .
C10B H4B 3.3251 no .
C10B H7B 3.3239 no .
C10B H8B 2.7881 no .
C10B H9B 2.8455 no .
C10B H10B 3.3915 no .
C12B H1B 3.0297 no .
C12B H4B 3.3437 no .
C12B H5B 3.3256 no .
C13B H4B 2.6756 no .
C13B H5B 2.6161 no .
C14B H12B 3.3040 no .
C14B H14B 3.2978 no .
C14B H17B 2.7777 no .
C15B H13B 3.4471 no .
C15B H15B 3.3224 no .
C16B H14B 3.2618 no .
C17B H11B 3.3765 no .
C17B H15B 3.3265 no .
C18B H12B 3.3248 no .
C19B H11B 3.3656 no .
C19B H13B 3.2953 no .
C19B H17B 2.7492 no .
C20B H15B 2.6678 no .
C20B H16B 3.3385 no 2_666
C20B H17B 3.3176 no 2_666
C21B H17B 3.2939 no .
C22B H15B 2.6487 no .
C22B H16B 3.3255 no .
H1A H4A 2.4574 no .
H1A H7A 3.5305 no .
H1B H4B 2.9639 no .
H1B H7B 3.2288 no .
H4A H8A 3.2780 no .
H4A H9A 3.4852 no .
H4A H10A 2.4085 no .
H5A H6A 2.4604 no .
H5A H8A 2.7504 no .
H5A H9A 2.5507 no .
H6A H7A 2.4552 no .
H11A H12A 2.3766 no .
H12A H13A 2.3669 no .
H13A H14A 2.3993 no .
H14A H15A 2.3933 no .
H15A H17A 2.7698 no .
H16A H17A 2.3942 no 2_566
H4B H8B 3.4787 no .
H4B H9B 3.2878 no .
H4B H10B 2.3791 no .
H5B H6B 2.4289 no .
H5B H8B 2.6191 no .
H5B H9B 2.7605 no .
H6B H7B 2.3548 no .
H11B H12B 2.3892 no .
H12B H13B 2.6493 no .
H13B H14B 2.2028 no .
H14B H15B 2.4077 no .
H15B H17B 2.5061 no .
H16B H17B 2.4296 no 2_666
O1A H13A 3.0541 no 2_556
O1A H2B 3.2477 no 1_455
O1A H3B 2.7905 no 2_655
O2A H1B 2.0541 no .
O2A H3A 2.4591 no 2_655
O2A H8B 3.2225 no 2_645
O2A H9B 3.3472 no 2_645
O2A H10B 3.1008 no 2_645
O1B H2A 3.4383 no .
O1B H3A 3.2245 no 2_655
O1B H13B 2.7719 no 2_656
O1B H14B 3.5992 no 2_656
O2B H1A 1.9488 no 1_655
O2B H4A 3.4307 no 1_655
O2B H8A 3.3261 no 2_645
O2B H3B 2.6063 no 2_755
N1A H17B 2.8246 no .
N2A H3B 2.8783 no 2_655
N2A H8B 3.1046 no 2_645
N2A H10B 3.2621 no 2_645
N1B H15A 2.7656 no 1_655
N2B H3A 3.3383 no 2_655
N2B H7A 3.4035 no .
N2B H8A 3.5058 no 2_645
N2B H9B 3.2075 no 2_645
N2B H10B 3.3101 no 2_645
N2B H14B 3.3982 no 2_656
C1A H12A 3.5906 no 2_556
C1A H6B 3.4484 no 2_655
C1A H17B 2.7260 no .
C2A H12A 3.2800 no 2_556
C2A H2B 3.2519 no 1_455
C2A H6B 3.4010 no 2_655
C2A H7B 2.8559 no 2_655
C2A H11B 3.4753 no .
C2A H17B 3.1424 no .
C3A H12A 3.4165 no 2_556
C3A H13A 2.9815 no 2_556
C3A H2B 2.9109 no 1_455
C3A H7B 2.4824 no 2_655
C3A H11B 3.0547 no .
C4A H13A 2.7552 no 2_556
C4A H2B 3.1117 no 1_455
C4A H7B 2.7405 no 2_655
C4A H11B 3.1728 no .
C5A H7A 3.4753 no 2_655
C5A H13A 3.0970 no 2_556
C6A H1B 3.1738 no .
C6A H3A 3.2416 no 2_655
C6A H3B 3.1409 no 2_655
C6A H8B 3.1052 no 2_645
C6A H10B 3.3692 no 2_645
C7A H8B 3.1741 no 2_645
C7A H10B 2.7014 no 2_645
C8A H10A 3.1633 no 2_545
C8A H17A 3.5476 no 1_544
C8A H8B 3.3269 no 2_645
C8A H10B 2.9765 no 2_645
C9A H17A 2.8312 no 1_544
C9A H4B 3.1800 no 2_645
C9A H10B 3.3023 no 2_645
C10A H17A 2.8681 no 1_544
C10A H4B 3.1182 no 2_645
C10A H10B 3.3854 no 2_645
C10A H14B 3.3439 no 1_544
C10A H15B 3.0752 no 1_544
C11A H10B 3.1883 no 2_645
C11A H15B 3.2749 no 1_544
C11A H16B 3.3790 no 2_655
C12A H1B 3.3267 no .
C12A H10B 2.8475 no 2_645
C13A H4A 3.1544 no 2_545
C13A H17A 3.0884 no 1_544
C13A H4B 3.4953 no 2_645
C13A H5B 3.4744 no 1_455
C13A H8B 3.1578 no 1_455
C14A H9A 3.1552 no 1_566
C14A H12B 3.3087 no 2_556
C15A H9A 3.2841 no 1_566
C15A H12A 3.4379 no 2_556
C15A H12B 3.4219 no 2_556
C16A H9A 3.2148 no 1_566
C16A H11A 3.5046 no 2_556
C16A H12B 3.2731 no 2_556
C17A H9A 3.0179 no 1_566
C17A H11B 3.1615 no 2_556
C17A H12B 3.0158 no 2_556
C18A H9A 2.9067 no 1_566
C18A H5B 2.8843 no 1_466
C18A H8B 3.3136 no 1_466
C18A H11B 3.5670 no 2_556
C18A H12B 2.8621 no 2_556
C19A H9A 2.9798 no 1_566
C19A H5B 2.9048 no 1_466
C19A H12B 3.0278 no 2_556
C20A H6B 3.5730 no 2_655
C20A H16B 2.9787 no 1_455
C20A H16B 3.2150 no 2_666
C20A H17B 2.9199 no .
C21A H6B 2.7812 no 2_655
C21A H16B 2.7403 no 1_455
C21A H16B 3.4154 no 2_666
C22A H9A 3.5831 no 1_566
C22A H6B 3.1654 no 1_466
C22A H16B 3.3041 no 1_455
C22A H16B 2.8728 no 2_666
C22A H17B 3.1735 no .
C1B H15A 2.7337 no 1_655
C1B H12B 3.5673 no 2_656
C2B H2A 3.4772 no .
C2B H7A 3.1609 no 2_655
C2B H15A 3.1771 no 1_655
C2B H16A 3.4893 no 1_655
C2B H12B 3.4000 no 2_656
C2B H13B 3.5689 no 2_656
C3B H2A 3.2643 no .
C3B H7A 3.1407 no 2_655
C3B H16A 3.3501 no 1_655
C3B H13B 2.9300 no 2_656
C4B H1A 3.5426 no 2_655
C4B H2A 3.5163 no .
C4B H13B 2.7679 no 2_656
C5B H1A 3.4142 no 2_655
C5B H13B 3.0993 no 2_656
C6B H1A 3.1261 no 1_655
C6B H3A 3.4258 no 2_655
C6B H8A 3.5182 no 2_645
C6B H3B 3.4845 no 2_755
C7B H4A 3.4059 no 1_655
C7B H6A 3.3811 no .
C7B H7A 3.4576 no .
C7B H8A 3.4457 no 2_645
C7B H10B 3.4104 no 2_645
C8B H4A 3.4325 no 1_655
C8B H6A 3.5760 no .
C8B H8A 3.1423 no 2_645
C8B H4B 3.3189 no 2_645
C8B H9B 3.4336 no 2_645
C8B H10B 3.1032 no 2_645
C9B H4A 3.5316 no 1_655
C9B H6A 3.4530 no .
C9B H10A 2.9147 no 1_655
C9B H4B 3.3696 no 2_645
C9B H15B 3.5426 no 1_544
C10B H4A 3.5630 no 1_655
C10B H6A 3.1118 no .
C10B H9A 3.5688 no 1_655
C10B H10A 3.0410 no 1_655
C10B H14A 3.4346 no 1_644
C10B H15A 3.4340 no 1_644
C10B H15B 2.9594 no 1_544
C11B H4A 3.5354 no 1_655
C11B H6A 2.8976 no .
C11B H16A 3.1696 no 2_655
C11B H17A 3.5747 no 1_644
C12B H4A 3.4403 no 1_655
C12B H6A 3.0627 no .
C12B H7A 3.5152 no .
C13B H1B 3.1733 no 2_645
C13B H10A 2.9763 no 1_655
C13B H14A 3.3515 no 1_644
C13B H4B 3.0658 no 2_645
C13B H14B 3.2466 no 1_544
C14B H11A 3.2133 no .
C14B H14A 3.0144 no 1_655
C14B H15A 3.0656 no 1_655
C15B H11A 3.0445 no .
C15B H14A 3.3300 no 1_655
C15B H12B 3.0632 no 2_656
C16B H11A 2.9007 no .
C16B H12A 3.5883 no .
C16B H14A 3.3892 no 1_655
C16B H11B 3.1667 no 2_656
C16B H12B 3.4308 no 2_656
C17B H11A 2.9293 no .
C17B H12A 3.1138 no .
C17B H14A 3.1778 no 1_655
C18B H5A 2.8478 no 1_566
C18B H11A 3.0661 no .
C18B H14A 2.8721 no 1_655
C18B H9B 2.8449 no 1_566
C19B H5A 2.7679 no 1_566
C19B H11A 3.2260 no .
C19B H14A 2.7734 no 1_655
C19B H15A 3.4109 no 1_655
C19B H5B 3.0481 no 1_566
C19B H9B 3.3575 no 1_566
C20B H6A 3.5911 no 2_655
C20B H15A 3.3409 no 1_655
C21B H6A 3.0643 no 2_655
C21B H15A 3.3536 no 1_655
C21B H6B 3.3001 no 1_566
C22B H5A 3.5809 no 1_566
C22B H6A 3.2421 no 1_566
C22B H6B 3.3074 no 2_655
H1A O2B 1.9488 no 1_455
H1A C4B 3.5426 no 2_655
H1A C5B 3.4142 no 2_655
H1A C6B 3.1261 no 1_455
H1A H8A 3.4643 no 2_545
H1A H3B 2.5189 no 2_655
H1A H8B 3.4483 no 2_645
H1B O2A 2.0541 no .
H1B C6A 3.1738 no .
H1B C12A 3.3267 no .
H1B C13B 3.1733 no 2_645
H1B H2A 3.5866 no .
H1B H3A 2.9774 no 2_655
H1B H7A 2.8426 no .
H1B H8B 3.5199 no 2_645
H1B H9B 2.6975 no 2_645
H1B H10B 2.7227 no 2_645
H1B H14B 3.3129 no 2_656
H2A O1B 3.4383 no .
H2A C2B 3.4772 no .
H2A C3B 3.2643 no .
H2A C4B 3.5163 no .
H2A H1B 3.5866 no .
H2A H13A 2.9735 no 2_556
H2A H11B 3.4996 no .
H2A H13B 3.2665 no 2_656
H3A O2A 2.4591 no 2_655
H3A O1B 3.2245 no 2_655
H3A N2B 3.3383 no 2_655
H3A C6A 3.2416 no 2_655
H3A C6B 3.4258 no 2_655
H3A H1B 2.9774 no 2_655
H3A H3A 3.4940 no 2_655
H3A H7A 2.6769 no 2_655
H3A H7B 3.3707 no 2_655
H4A O2B 3.4307 no 1_455
H4A C13A 3.1544 no 2_545
H4A C7B 3.4059 no 1_455
H4A C8B 3.4325 no 1_455
H4A C9B 3.5316 no 1_455
H4A C10B 3.5630 no 1_455
H4A C11B 3.5354 no 1_455
H4A C12B 3.4403 no 1_455
H4A H8A 2.7624 no 2_545
H4A H10A 2.5889 no 2_545
H4A H8B 3.3577 no 2_645
H4A H10B 3.4717 no 2_645
H5A C18B 2.8478 no 1_544
H5A C19B 2.7679 no 1_544
H5A C22B 3.5809 no 1_544
H5A H17A 2.9039 no 1_544
H5A H4B 3.2771 no 2_645
H5A H14B 2.4699 no 1_544
H5A H15B 2.3351 no 1_544
H5A H17B 3.0671 no 1_544
H6A C7B 3.3811 no .
H6A C8B 3.5760 no .
H6A C9B 3.4530 no .
H6A C10B 3.1118 no .
H6A C11B 2.8976 no .
H6A C12B 3.0627 no .
H6A C20B 3.5911 no 2_655
H6A C21B 3.0643 no 2_655
H6A C22B 3.2421 no 1_544
H6A H5B 3.5740 no .
H6A H6B 3.2504 no .
H6A H7B 3.4970 no .
H6A H15B 2.7436 no 1_544
H6A H16B 3.1533 no 2_655
H6A H17B 3.4366 no 1_544
H7A N2B 3.4035 no .
H7A C5A 3.4753 no 2_655
H7A C2B 3.1609 no 2_655
H7A C3B 3.1407 no 2_655
H7A C7B 3.4576 no .
H7A C12B 3.5152 no .
H7A H1B 2.8426 no .
H7A H3A 2.6769 no 2_655
H7A H7B 3.5040 no .
H7A H10B 3.2493 no 2_645
H8A O2B 3.3261 no 2_645
H8A N2B 3.5058 no 2_645
H8A C6B 3.5182 no 2_645
H8A C7B 3.4457 no 2_645
H8A C8B 3.1423 no 2_645
H8A H1A 3.4643 no 2_545
H8A H4A 2.7624 no 2_545
H8A H4B 2.8337 no 2_645
H8A H8B 3.5064 no 1_455
H8A H14B 3.4308 no 1_544
H9A C14A 3.1552 no 1_544
H9A C15A 3.2841 no 1_544
H9A C16A 3.2148 no 1_544
H9A C17A 3.0179 no 1_544
H9A C18A 2.9067 no 1_544
H9A C19A 2.9798 no 1_544
H9A C22A 3.5831 no 1_544
H9A C10B 3.5688 no 1_455
H9A H13A 3.4864 no 1_544
H9A H14A 3.4544 no 1_544
H9A H15A 3.5320 no 1_544
H9A H17A 2.5835 no 1_544
H9A H5B 3.1760 no 1_455
H9A H8B 3.2174 no 1_455
H10A C8A 3.1633 no 2_545
H10A C9B 2.9147 no 1_455
H10A C10B 3.0410 no 1_455
H10A C13B 2.9763 no 1_455
H10A H4A 2.5889 no 2_545
H10A H10A 3.4340 no 2_545
H10A H5B 3.0689 no 1_455
H10A H8B 2.3832 no 1_455
H10A H10B 3.4171 no 1_455
H11A C16A 3.5046 no 2_556
H11A C14B 3.2133 no .
H11A C15B 3.0445 no .
H11A C16B 2.9007 no .
H11A C17B 2.9293 no .
H11A C18B 3.0661 no .
H11A C19B 3.2260 no .
H11A H12A 3.1234 no 2_556
H11A H12B 3.3726 no .
H11A H13B 3.5709 no .
H11A H14B 3.5864 no .
H11A H17B 3.4206 no .
H12A C1A 3.5906 no 2_556
H12A C2A 3.2800 no 2_556
H12A C3A 3.4165 no 2_556
H12A C15A 3.4379 no 2_556
H12A C16B 3.5883 no .
H12A C17B 3.1138 no .
H12A H11A 3.1234 no 2_556
H12A H2B 2.9532 no 2_656
H12A H13B 2.9908 no .
H13A O1A 3.0541 no 2_556
H13A C3A 2.9815 no 2_556
H13A C4A 2.7552 no 2_556
H13A C5A 3.0970 no 2_556
H13A H2A 2.9735 no 2_556
H13A H9A 3.4864 no 1_566
H13A H2B 3.3556 no 2_656
H13A H8B 3.5525 no 1_466
H13A H11B 2.9167 no 2_556
H13A H12B 3.4708 no 2_556
H14A C10B 3.4346 no 1_466
H14A C13B 3.3515 no 1_466
H14A C14B 3.0144 no 1_455
H14A C15B 3.3300 no 1_455
H14A C16B 3.3892 no 1_455
H14A C17B 3.1778 no 1_455
H14A C18B 2.8721 no 1_455
H14A C19B 2.7734 no 1_455
H14A H9A 3.4544 no 1_566
H14A H5B 2.5058 no 1_466
H14A H8B 2.8330 no 1_466
H14A H9B 3.0699 no 1_466
H14A H11B 3.5833 no 2_556
H14A H12B 3.2387 no 2_556
H14A H14B 3.3472 no 1_455
H14A H15B 3.1578 no 1_455
H15A N1B 2.7656 no 1_455
H15A C1B 2.7337 no 1_455
H15A C2B 3.1771 no 1_455
H15A C10B 3.4340 no 1_466
H15A C14B 3.0656 no 1_455
H15A C19B 3.4109 no 1_455
H15A C20B 3.3409 no 1_455
H15A C21B 3.3536 no 1_455
H15A H9A 3.5320 no 1_566
H15A H5B 2.5442 no 1_466
H15A H6B 3.5817 no 1_466
H15A H12B 3.4817 no 2_556
H15A H15B 3.4285 no 1_455
H15A H16B 2.8710 no 1_455
H16A C2B 3.4893 no 1_455
H16A C3B 3.3501 no 1_455
H16A C11B 3.1696 no 2_655
H16A H6B 2.5327 no 2_655
H16A H7B 3.5716 no 2_655
H16A H16B 3.0987 no 1_455
H17A C8A 3.5476 no 1_566
H17A C9A 2.8312 no 1_566
H17A C10A 2.8681 no 1_566
H17A C13A 3.0884 no 1_566
H17A C11B 3.5747 no 1_466
H17A H5A 2.9039 no 1_566
H17A H9A 2.5835 no 1_566
H17A H5B 3.2804 no 1_466
H17A H6B 3.1566 no 1_466
H17A H16B 3.3590 no 2_666
H17A H17B 3.2973 no .
H2B O1A 3.2477 no 1_655
H2B C2A 3.2519 no 1_655
H2B C3A 2.9109 no 1_655
H2B C4A 3.1117 no 1_655
H2B H12A 2.9532 no 2_656
H2B H13A 3.3556 no 2_656
H2B H13B 3.2837 no 2_656
H3B O1A 2.7905 no 2_655
H3B O2B 2.6063 no 2_755
H3B N2A 2.8783 no 2_655
H3B C6A 3.1409 no 2_655
H3B C6B 3.4845 no 2_755
H3B H1A 2.5189 no 2_655
H3B H3B 3.1146 no 2_755
H4B C9A 3.1800 no 2_645
H4B C10A 3.1182 no 2_645
H4B C13A 3.4953 no 2_645
H4B C8B 3.3189 no 2_645
H4B C9B 3.3696 no 2_645
H4B C13B 3.0658 no 2_645
H4B H5A 3.2771 no 2_645
H4B H8A 2.8337 no 2_645
H4B H4B 2.9680 no 2_645
H4B H9B 2.7338 no 2_645
H4B H10B 2.7704 no 2_645
H4B H14B 3.3421 no 2_656
H5B C13A 3.4744 no 1_655
H5B C18A 2.8843 no 1_644
H5B C19A 2.9048 no 1_644
H5B C19B 3.0481 no 1_544
H5B H6A 3.5740 no .
H5B H9A 3.1760 no 1_655
H5B H10A 3.0689 no 1_655
H5B H14A 2.5058 no 1_644
H5B H15A 2.5442 no 1_644
H5B H17A 3.2804 no 1_644
H5B H15B 2.5639 no 1_544
H6B C1A 3.4484 no 2_655
H6B C2A 3.4010 no 2_655
H6B C20A 3.5730 no 2_655
H6B C21A 2.7812 no 2_655
H6B C22A 3.1654 no 1_644
H6B C21B 3.3001 no 1_544
H6B C22B 3.3074 no 2_655
H6B H6A 3.2504 no .
H6B H15A 3.5817 no 1_644
H6B H16A 2.5327 no 2_655
H6B H17A 3.1566 no 1_644
H6B H16B 3.4694 no 1_544
H6B H17B 3.4743 no 2_655
H7B C2A 2.8559 no 2_655
H7B C3A 2.4824 no 2_655
H7B C4A 2.7405 no 2_655
H7B H3A 3.3707 no 2_655
H7B H6A 3.4970 no .
H7B H7A 3.5040 no .
H7B H16A 3.5716 no 2_655
H8B O2A 3.2225 no 2_645
H8B N2A 3.1046 no 2_645
H8B C6A 3.1052 no 2_645
H8B C7A 3.1741 no 2_645
H8B C8A 3.3269 no 2_645
H8B C13A 3.1578 no 1_655
H8B C18A 3.3136 no 1_644
H8B H1A 3.4483 no 2_645
H8B H1B 3.5199 no 2_645
H8B H4A 3.3577 no 2_645
H8B H8A 3.5064 no 1_655
H8B H9A 3.2174 no 1_655
H8B H10A 2.3832 no 1_655
H8B H13A 3.5525 no 1_644
H8B H14A 2.8330 no 1_644
H9B O2A 3.3472 no 2_645
H9B N2B 3.2075 no 2_645
H9B C8B 3.4336 no 2_645
H9B C18B 2.8449 no 1_544
H9B C19B 3.3575 no 1_544
H9B H1B 2.6975 no 2_645
H9B H14A 3.0699 no 1_644
H9B H4B 2.7338 no 2_645
H9B H14B 2.2803 no 1_544
H9B H15B 3.2239 no 1_544
H10B O2A 3.1008 no 2_645
H10B N2A 3.2621 no 2_645
H10B N2B 3.3101 no 2_645
H10B C6A 3.3692 no 2_645
H10B C7A 2.7014 no 2_645
H10B C8A 2.9765 no 2_645
H10B C9A 3.3023 no 2_645
H10B C10A 3.3854 no 2_645
H10B C11A 3.1883 no 2_645
H10B C12A 2.8475 no 2_645
H10B C7B 3.4104 no 2_645
H10B C8B 3.1032 no 2_645
H10B H1B 2.7227 no 2_645
H10B H4A 3.4717 no 2_645
H10B H7A 3.2493 no 2_645
H10B H10A 3.4171 no 1_655
H10B H4B 2.7704 no 2_645
H11B C2A 3.4753 no .
H11B C3A 3.0547 no .
H11B C4A 3.1728 no .
H11B C17A 3.1615 no 2_556
H11B C18A 3.5670 no 2_556
H11B C16B 3.1667 no 2_656
H11B H2A 3.4996 no .
H11B H13A 2.9167 no 2_556
H11B H14A 3.5833 no 2_556
H11B H12B 2.8623 no 2_656
H12B C14A 3.3087 no 2_556
H12B C15A 3.4219 no 2_556
H12B C16A 3.2731 no 2_556
H12B C17A 3.0158 no 2_556
H12B C18A 2.8621 no 2_556
H12B C19A 3.0278 no 2_556
H12B C1B 3.5673 no 2_656
H12B C2B 3.4000 no 2_656
H12B C15B 3.0632 no 2_656
H12B C16B 3.4308 no 2_656
H12B H11A 3.3726 no .
H12B H13A 3.4708 no 2_556
H12B H14A 3.2387 no 2_556
H12B H15A 3.4817 no 2_556
H12B H11B 2.8623 no 2_656
H12B H12B 3.4756 no 2_656
H13B O1B 2.7719 no 2_656
H13B C2B 3.5689 no 2_656
H13B C3B 2.9300 no 2_656
H13B C4B 2.7679 no 2_656
H13B C5B 3.0993 no 2_656
H13B H2A 3.2665 no 2_656
H13B H11A 3.5709 no .
H13B H12A 2.9908 no .
H13B H2B 3.2837 no 2_656
H14B O1B 3.5992 no 2_656
H14B N2B 3.3982 no 2_656
H14B C10A 3.3439 no 1_566
H14B C13B 3.2466 no 1_566
H14B H1B 3.3129 no 2_656
H14B H5A 2.4699 no 1_566
H14B H8A 3.4308 no 1_566
H14B H11A 3.5864 no .
H14B H14A 3.3472 no 1_655
H14B H4B 3.3421 no 2_656
H14B H9B 2.2803 no 1_566
H15B C10A 3.0752 no 1_566
H15B C11A 3.2749 no 1_566
H15B C9B 3.5426 no 1_566
H15B C10B 2.9594 no 1_566
H15B H5A 2.3351 no 1_566
H15B H6A 2.7436 no 1_566
H15B H14A 3.1578 no 1_655
H15B H15A 3.4285 no 1_655
H15B H5B 2.5639 no 1_566
H15B H9B 3.2239 no 1_566
H16B C11A 3.3790 no 2_655
H16B C20A 2.9787 no 1_655
H16B C20A 3.2150 no 2_666
H16B C21A 2.7403 no 1_655
H16B C21A 3.4154 no 2_666
H16B C22A 3.3041 no 1_655
H16B C22A 2.8728 no 2_666
H16B H6A 3.1533 no 2_655
H16B H15A 2.8710 no 1_655
H16B H16A 3.0987 no 1_655
H16B H17A 3.3590 no 2_666
H16B H6B 3.4694 no 1_566
H17B N1A 2.8246 no .
H17B C1A 2.7260 no .
H17B C2A 3.1424 no .
H17B C20A 2.9199 no .
H17B C22A 3.1735 no .
H17B H5A 3.0671 no 1_566
H17B H6A 3.4366 no 1_566
H17B H11A 3.4206 no .
H17B H17A 3.2973 no .
H17B H6B 3.4743 no 2_655
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_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2A H1A O2B 1_455 2.902(3) 0.959 1.949 171.8 no
N2B H1B O2A . 2.975(3) 0.969 2.054 158.0 no
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_publ_flag
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C5A O1A C6A O2A -1.1(3) no . .
C5A O1A C6A N2A 178.50(16) no . .
C6A O1A C5A C4A -163.24(17) no . .
C5B O1B C6B O2B -2.2(3) no . .
C5B O1B C6B N2B 176.22(16) no . .
C6B O1B C5B C4B -170.18(17) no . .
C1A N1A C14A C15A 29.6(2) no . .
C1A N1A C14A C19A -148.60(15) no . .
C1A N1A C20A C21A 39.0(3) no . .
C1A N1A C20A C22A -137.72(16) no . .
C14A N1A C20A C21A -146.83(15) no . .
C14A N1A C20A C22A 36.4(3) no . .
C20A N1A C14A C15A -144.56(15) no . .
C20A N1A C14A C19A 37.2(2) no . .
C6A N2A C7A C8A 140.9(2) no . .
C6A N2A C7A C12A -37.2(3) no . .
C7A N2A C6A O1A -175.12(18) no . .
C7A N2A C6A O2A 4.4(4) no . .
C1B N1B C14B C15B -29.8(3) no . .
C1B N1B C14B C19B 147.10(16) no . .
C1B N1B C20B C21B -31.1(3) no . .
C1B N1B C20B C22B 147.50(16) no . .
C14B N1B C20B C21B 141.11(16) no . .
C14B N1B C20B C22B -40.3(3) no . .
C20B N1B C14B C15B 158.01(15) no . .
C20B N1B C14B C19B -25.1(3) no . .
C6B N2B C7B C8B 122.7(2) no . .
C6B N2B C7B C12B -59.3(3) no . .
C7B N2B C6B O1B 171.18(18) no . .
C7B N2B C6B O2B -10.4(4) no . .
N2A C7A C8A C9A -174.68(17) no . .
N2A C7A C12A C11A 175.85(17) no . .
C8A C7A C12A C11A -2.3(3) no . .
C12A C7A C8A C9A 3.5(3) no . .
C7A C8A C9A C10A -2.3(3) no . .
C7A C8A C9A C13A 175.46(18) no . .
C8A C9A C10A C11A -0.0(3) no . .
C13A C9A C10A C11A -177.82(18) no . .
C9A C10A C11A C12A 1.2(4) no . .
C10A C11A C12A C7A 0.0(3) no . .
N1A C14A C15A C16A -179.24(12) no . .
N1A C14A C19A C18A 179.22(12) no . .
C15A C14A C19A C18A 1.0(3) no . .
C19A C14A C15A C16A -1.0(3) no . .
C14A C15A C16A C17A -0.3(3) no . .
C15A C16A C17A C18A 1.7(3) no . .
C16A C17A C18A C19A -1.7(3) no . .
C17A C18A C19A C14A 0.3(3) no . .
N1A C20A C21A C22A -176.43(14) no . 2_566
N1A C20A C22A C21A 176.41(14) no . 2_566
C21A C20A C22A C21A -0.3(3) no . 2_566
C22A C20A C21A C22A 0.3(3) no . 2_566
C20A C21A C22A C20A -0.3(3) no 2_566 2_566
N2B C7B C8B C9B 176.28(15) no . .
N2B C7B C12B C11B -175.99(18) no . .
C8B C7B C12B C11B 2.0(4) no . .
C12B C7B C8B C9B -1.7(3) no . .
C7B C8B C9B C10B 1.1(3) no . .
C7B C8B C9B C13B -179.66(16) no . .
C8B C9B C10B C11B -0.8(3) no . .
C13B C9B C10B C11B 179.97(19) no . .
C9B C10B C11B C12B 1.1(4) no . .
C10B C11B C12B C7B -1.6(4) no . .
N1B C14B C15B C16B 175.63(15) no . .
N1B C14B C19B C18B -176.74(16) no . .
C15B C14B C19B C18B 0.2(3) no . .
C19B C14B C15B C16B -1.3(3) no . .
C14B C15B C16B C17B 0.9(3) no . .
C15B C16B C17B C18B 0.8(3) no . .
C16B C17B C18B C19B -2.0(3) no . .
C17B C18B C19B C14B 1.5(3) no . .
N1B C20B C21B C22B 178.83(15) no . 2_666
N1B C20B C22B C21B -178.81(15) no . 2_666
C21B C20B C22B C21B -0.3(3) no . 2_666
C22B C20B C21B C22B 0.3(3) no . 2_666
C20B C21B C22B C20B -0.3(3) no 2_666 2_666
