##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
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#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
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data_global
_audit_creation_method     SHELXL97
_journal_date_recd_electronic     2006-07-17
_journal_date_accepted     2006-07-20
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2006
_journal_volume     62
_journal_issue      8
_journal_page_first     o3555
_journal_page_last     o3557
_journal_paper_category     EO
_journal_coeditor_code     LH2148
_publ_contact_author_name     'Iwona Bryndal'
_publ_contact_author_address
;
Faculty of Chemistry
University of Wroclaw
14 Joliot-Curie Street
50-383 Wroclaw
Poland
;
_publ_contact_author_email     isia@wcheto.chem.uni.wroc.pl
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;\
(2S)-3-(4-Amino-3-nitrophenyl)-2-(9H-fluoren-9-\
ylmethoxycarbonylamino)propanoic acid dichloromethane disolvate
;
loop_
    _publ_author_name
    _publ_author_address
    'Stefanowicz, Piotr'
;
Faculty of Chemistry
University of Wrocław
14 Joliot-Curie Street
50-383 Wrocław
Poland
;
    'Jaremko, Łukasz'
;
Faculty of Chemistry
University of Wrocław
14 Joliot-Curie Street
50-383 Wrocław
Poland
;
    'Jaremko, Mariusz'
;
Faculty of Chemistry
University of Wrocław
14 Joliot-Curie Street
50-383 Wrocław
Poland
;
    'Staszewska, Anna'
;
Faculty of Chemistry
University of Wrocław
14 Joliot-Curie Street
50-383 Wrocław
Poland
;
    'Szewczuk, Zbigniew'
;
Faculty of Chemistry
University of Wrocław
14 Joliot-Curie Street
50-383 Wrocław
Poland
;
    'Bryndal, Iwona'
;
Faculty of Chemistry
University of Wrocław
14 Joliot-Curie Street
50-383 Wrocław
Poland
;
    'Lis, Tadeusz'
;
Faculty of Chemistry
University of Wrocław
14 Joliot-Curie Street
50-383 Wrocław
Poland
;
data_I
_chemical_name_systematic
;
(2S)-3-(4-Amino-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic
acid dichloromethane disolvate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C24 H21 N3 O6 , 2C H2 Cl2'
_chemical_formula_sum     'C26 H25 Cl4 N3 O6'
_chemical_formula_iupac     'C24 H21 N3 O6 , 2C H2 Cl2'
_chemical_formula_weight     617.29
_chemical_melting_point     438
_symmetry_cell_setting     Monoclinic
_symmetry_space_group_name_H-M     'P 21'
_symmetry_space_group_name_Hall     'P 2yb'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z'
_cell_length_a     12.362(3)
_cell_length_b     10.489(3)
_cell_length_c     22.958(4)
_cell_angle_alpha     90.00
_cell_angle_beta     103.17(3)
_cell_angle_gamma     90.00
_cell_volume     2898.6(12)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     12599
_cell_measurement_theta_min     3.30
_cell_measurement_theta_max     30.0
_cell_measurement_temperature     100(2)
_exptl_crystal_description     'block'
_exptl_crystal_colour     'yellow'
_exptl_crystal_size_max     0.25
_exptl_crystal_size_mid     0.2
_exptl_crystal_size_min     0.15
_exptl_crystal_density_diffrn     1.415
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1272
_exptl_absorpt_coefficient_mu     0.453
_exptl_absorpt_correction_type     'numerical'
_exptl_absorpt_process_details     '(CrysAlisRED; Oxford Diffraction, 2003)'
_exptl_absorpt_correction_T_min     0.913
_exptl_absorpt_correction_T_max     0.947
_exptl_special_details
;
;
_diffrn_ambient_temperature     100(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Oxford Diffraction KM-4-CCD'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     44865
_diffrn_reflns_av_R_equivalents     0.0643
_diffrn_reflns_av_sigmaI/netI     0.1108
_diffrn_reflns_theta_min     3.30
_diffrn_reflns_theta_max     33.00
_diffrn_reflns_theta_full     27.50
_diffrn_measured_fraction_theta_max     0.978
_diffrn_measured_fraction_theta_full     0.996
_diffrn_reflns_limit_h_min     -18
_diffrn_reflns_limit_h_max     18
_diffrn_reflns_limit_k_min     -16
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -35
_diffrn_reflns_limit_l_max     34
_diffrn_standards_number     0
_reflns_number_total     15906
_reflns_number_gt     9639
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1114
_refine_ls_R_factor_gt     0.0614
_refine_ls_wR_factor_gt     0.1004
_refine_ls_wR_factor_ref     0.1120
_refine_ls_goodness_of_fit_ref     0.950
_refine_ls_restrained_S_all     0.950
_refine_ls_number_reflns     15906
_refine_ls_number_parameters     715
_refine_ls_number_restraints     7
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
               'calc w = 1/[σ²(Fo²)+(0.0457P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.51
_refine_diff_density_min     -0.54
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details     'Flack (1983), with 4474 Friedel pairs'
_refine_ls_abs_structure_Flack     0.12(4)
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'
_computing_data_collection     'CrysAlisCCD (Oxford Diffraction, 2003)'
_computing_cell_refinement     'CrysAlisRED (Oxford Diffraction, 2003)'
_computing_data_reduction     'CrysAlisRED'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL (Bruker, 1997)'
_computing_publication_material     'SHELXL97'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    O O1A 0.50747(15) 0.68992(17) 0.06903(8) 0.0200(4) Uani d . 1 . .
    O O2A 0.35497(15) 0.61680(18) 0.00490(8) 0.0224(4) Uani d . 1 . .
    H H2OA 0.3509 0.6920 -0.0080 0.027 Uiso calc R 1 . .
    O O3A 0.45934(17) -0.04129(18) 0.26065(8) 0.0235(4) Uani d . 1 . .
    O O4A 0.45313(17) 0.15834(18) 0.28255(8) 0.0246(4) Uani d . 1 . .
    O O5A 0.65010(14) 0.34547(17) 0.04272(7) 0.0149(4) Uani d . 1 . .
    O O6A 0.73120(14) 0.34610(17) 0.14191(8) 0.0160(4) Uani d . 1 . .
    N N1A 0.56961(16) 0.4457(2) 0.10964(9) 0.0130(4) Uani d . 1 . .
    H H1A 0.5804 0.4796 0.1456 0.016 Uiso calc R 1 . .
    N N2A 0.44883(18) 0.0732(2) 0.24476(9) 0.0164(5) Uani d . 1 . .
    N N3A 0.4600(2) -0.1133(2) 0.15041(10) 0.0223(5) Uani d . 1 . .
    H H3A1 0.4732 -0.1421 0.1874 0.027 Uiso calc R 1 . .
    H H3A2 0.4623 -0.1656 0.1207 0.027 Uiso calc R 1 . .
    C C1A 0.4458(2) 0.6038(2) 0.04807(11) 0.0155(5) Uani d . 1 . .
    C C2A 0.4642(2) 0.4643(2) 0.06677(11) 0.0130(5) Uani d . 1 . .
    H H2A 0.4671 0.4141 0.0301 0.016 Uiso calc R 1 . .
    C C3A 0.3670(2) 0.4117(2) 0.09152(12) 0.0162(5) Uani d . 1 . .
    H H311 0.3599 0.4615 0.1271 0.019 Uiso calc R 1 . .
    H H312 0.2967 0.4200 0.0608 0.019 Uiso calc R 1 . .
    C C4A 0.3876(2) 0.2729(2) 0.10849(11) 0.0137(5) Uani d . 1 . .
    C C5A 0.4063(2) 0.2338(2) 0.16716(11) 0.0139(5) Uani d . 1 . .
    H H5A 0.4034 0.2942 0.1976 0.017 Uiso calc R 1 . .
    C C6A 0.4298(2) 0.1043(2) 0.18268(11) 0.0150(5) Uani d . 1 . .
    C C7A 0.4362(2) 0.0104(2) 0.13930(11) 0.0150(5) Uani d . 1 . .
    C C8A 0.4154(2) 0.0540(2) 0.07891(11) 0.0167(5) Uani d . 1 . .
    H H8A 0.4180 -0.0053 0.0480 0.020 Uiso calc R 1 . .
    C C9A 0.3916(2) 0.1801(3) 0.06428(11) 0.0161(5) Uani d . 1 . .
    H H9A 0.3776 0.2053 0.0235 0.019 Uiso calc R 1 . .
    C C10A 0.6498(2) 0.3772(2) 0.09447(11) 0.0124(5) Uani d . 1 . .
    C C11A 0.8200(2) 0.2692(3) 0.12739(11) 0.0178(5) Uani d . 1 . .
    H H1A1 0.8594 0.3188 0.1019 0.021 Uiso calc R 1 . .
    H H1A2 0.7884 0.1919 0.1052 0.021 Uiso calc R 1 . .
    C C12A 0.9003(2) 0.2318(3) 0.18500(11) 0.0152(5) Uani d . 1 . .
    H H12A 0.9326 0.3097 0.2075 0.018 Uiso calc R 1 . .
    C C13A 0.9924(2) 0.1501(3) 0.17000(11) 0.0166(5) Uani d . 1 . .
    C C14A 1.0661(2) 0.1811(3) 0.13510(12) 0.0208(6) Uani d . 1 . .
    H H14A 1.0634 0.2624 0.1166 0.025 Uiso calc R 1 . .
    C C15A 1.1447(2) 0.0902(3) 0.12764(12) 0.0241(6) Uani d . 1 . .
    H H15A 1.1952 0.1088 0.1032 0.029 Uiso calc R 1 . .
    C C16A 1.1489(2) -0.0278(3) 0.15605(13) 0.0234(6) Uani d . 1 . .
    H H16A 1.2040 -0.0879 0.1516 0.028 Uiso calc R 1 . .
    C C17A 1.0741(2) -0.0594(3) 0.19077(12) 0.0212(6) Uani d . 1 . .
    H H17A 1.0766 -0.1406 0.2094 0.025 Uiso calc R 1 . .
    C C18A 0.9954(2) 0.0310(3) 0.19758(11) 0.0155(5) Uani d . 1 . .
    C C19A 0.9085(2) 0.0271(3) 0.23189(11) 0.0170(5) Uani d . 1 . .
    C C20A 0.8795(2) -0.0685(3) 0.26794(12) 0.0208(6) Uani d . 1 . .
    H H20A 0.9177 -0.1478 0.2727 0.025 Uiso calc R 1 . .
    C C21A 0.7940(2) -0.0459(3) 0.29679(13) 0.0275(7) Uani d . 1 . .
    H H21A 0.7736 -0.1101 0.3215 0.033 Uiso calc R 1 . .
    C C22A 0.7381(2) 0.0704(3) 0.28969(13) 0.0284(7) Uani d . 1 . .
    H H22A 0.6798 0.0846 0.3096 0.034 Uiso calc R 1 . .
    C C23A 0.7663(2) 0.1663(3) 0.25377(12) 0.0233(6) Uani d . 1 . .
    H H23A 0.7275 0.2452 0.2487 0.028 Uiso calc R 1 . .
    C C24A 0.8528(2) 0.1438(3) 0.22551(11) 0.0162(5) Uani d . 1 . .
    O O1B 0.51099(16) 1.18527(18) 0.43616(8) 0.0220(4) Uani d . 1 . .
    O O2B 0.64840(16) 1.10912(18) 0.50908(8) 0.0223(4) Uani d . 1 . .
    H H2OB 0.6516 1.1847 0.5215 0.027 Uiso calc R 1 . .
    O O3B 0.54907(17) 0.46849(18) 0.24280(8) 0.0241(4) Uani d . 1 . .
    O O4B 0.56097(18) 0.67111(19) 0.22676(8) 0.0275(5) Uani d . 1 . .
    O O5B 0.33648(14) 0.85061(17) 0.45331(8) 0.0169(4) Uani d . 1 . .
    O O6B 0.26709(14) 0.89983(18) 0.35571(8) 0.0181(4) Uani d . 1 . .
    N N1B 0.44199(18) 0.9478(2) 0.39692(9) 0.0163(4) Uani d . 1 . .
    H H1B 0.4428 0.9775 0.3612 0.020 Uiso calc R 1 . .
    N N2B 0.56075(18) 0.5810(2) 0.26140(9) 0.0169(5) Uani d . 1 . .
    N N3B 0.5576(2) 0.3807(2) 0.35106(10) 0.0224(5) Uani d . 1 . .
    H H3B1 0.5605 0.3232 0.3793 0.027 Uiso calc R 1 . .
    H H3B2 0.5415 0.3576 0.3132 0.027 Uiso calc R 1 . .
    C C1B 0.5640(2) 1.0970(2) 0.46229(10) 0.0151(5) Uani d . 1 . .
    C C2B 0.5423(2) 0.9572(3) 0.44401(11) 0.0145(5) Uani d . 1 . .
    H H2B 0.5310 0.9081 0.4795 0.017 Uiso calc R 1 . .
    C C3B 0.6424(2) 0.9004(3) 0.42367(11) 0.0169(5) Uani d . 1 . .
    H H321 0.6576 0.9523 0.3904 0.020 Uiso calc R 1 . .
    H H322 0.7088 0.9044 0.4572 0.020 Uiso calc R 1 . .
    C C4B 0.6226(2) 0.7635(2) 0.40322(11) 0.0162(5) Uani d . 1 . .
    C C5B 0.5982(2) 0.7321(2) 0.34366(11) 0.0148(5) Uani d . 1 . .
    H H5B 0.5948 0.7976 0.3147 0.018 Uiso calc R 1 . .
    C C6B 0.5781(2) 0.6051(2) 0.32447(11) 0.0145(5) Uani d . 1 . .
    C C7B 0.5779(2) 0.5043(2) 0.36579(11) 0.0164(5) Uani d . 1 . .
    C C8B 0.6038(2) 0.5391(3) 0.42715(12) 0.0192(6) Uani d . 1 . .
    H H8B 0.6062 0.4750 0.4567 0.023 Uiso calc R 1 . .
    C C9B 0.6255(2) 0.6641(3) 0.44491(11) 0.0182(5) Uani d . 1 . .
    H H9B 0.6429 0.6836 0.4864 0.022 Uiso calc R 1 . .
    C C10B 0.3482(2) 0.8955(2) 0.40585(10) 0.0140(5) Uani d . 1 . .
    C C11B 0.1626(2) 0.8393(3) 0.35876(13) 0.0204(6) Uani d . 1 . .
    H H1B1 0.1014 0.8780 0.3285 0.025 Uiso calc R 1 . .
    H H1B2 0.1475 0.8543 0.3987 0.025 Uiso calc R 1 . .
    C C12B 0.1662(2) 0.6956(3) 0.34746(12) 0.0185(5) Uani d . 1 . .
    H H12B 0.2249 0.6542 0.3790 0.022 Uiso calc R 1 . .
    C C13B 0.0529(2) 0.6372(3) 0.34641(12) 0.0209(6) Uani d . 1 . .
    C C14B -0.0051(2) 0.6335(3) 0.39183(14) 0.0294(7) Uani d . 1 . .
    H H14B 0.0254 0.6703 0.4298 0.035 Uiso calc R 1 . .
    C C15B -0.1092(3) 0.5745(3) 0.38028(16) 0.0349(8) Uani d . 1 . .
    H H15B -0.1494 0.5696 0.4109 0.042 Uiso calc R 1 . .
    C C16B -0.1542(3) 0.5229(3) 0.32400(16) 0.0342(8) Uani d . 1 . .
    H H16B -0.2248 0.4824 0.3169 0.041 Uiso calc R 1 . .
    C C17B -0.0981(2) 0.5294(3) 0.27807(15) 0.0272(7) Uani d . 1 . .
    H H17B -0.1308 0.4970 0.2394 0.033 Uiso calc R 1 . .
    C C18B 0.0073(2) 0.5848(3) 0.29007(13) 0.0209(6) Uani d . 1 . .
    C C19B 0.0874(2) 0.5996(3) 0.25230(12) 0.0215(6) Uani d . 1 . .
    C C20B 0.0826(2) 0.5625(3) 0.19331(14) 0.0287(7) Uani d . 1 . .
    H H20B 0.0188 0.5203 0.1706 0.034 Uiso calc R 1 . .
    C C21B 0.1724(3) 0.5881(3) 0.16831(14) 0.0313(7) Uani d . 1 . .
    H H21B 0.1700 0.5630 0.1283 0.038 Uiso calc R 1 . .
    C C22B 0.2658(2) 0.6502(3) 0.20127(14) 0.0283(7) Uani d . 1 . .
    H H22B 0.3261 0.6677 0.1832 0.034 Uiso calc R 1 . .
    C C23B 0.2728(2) 0.6872(3) 0.26036(12) 0.0224(6) Uani d . 1 . .
    H H23B 0.3374 0.7283 0.2829 0.027 Uiso calc R 1 . .
    C C24B 0.1823(2) 0.6623(2) 0.28553(12) 0.0181(5) Uani d . 1 . .
    Cl Cl1 -0.26953(8) 0.89283(8) 0.08922(4) 0.0445(2) Uani d . 1 . .
    Cl Cl2 -0.19003(7) 0.63040(8) 0.08664(4) 0.0424(2) Uani d . 1 . .
    C C30 -0.2405(3) 0.7484(3) 0.12973(14) 0.0405(9) Uani d . 1 . .
    H H301 -0.3090 0.7169 0.1404 0.049 Uiso calc R 1 . .
    H H302 -0.1843 0.7640 0.1673 0.049 Uiso calc R 1 . .
    Cl Cl3 0.7247(2) 0.8811(3) 0.59695(16) 0.0396(6) Uani d PD 0.764(6) A 1
    Cl Cl4 0.8450(2) 0.7309(3) 0.70065(11) 0.0796(9) Uani d PD 0.764(6) A 1
    C C40 0.7272(5) 0.7495(6) 0.6435(2) 0.058(2) Uani d PD 0.764(6) A 1
    H H401 0.6620 0.7549 0.6617 0.070 Uiso calc PR 0.764(6) A 1
    H H402 0.7182 0.6718 0.6184 0.070 Uiso calc PR 0.764(6) A 1
    Cl Cl31 0.7556(8) 0.8714(13) 0.5978(6) 0.0396(6) Uani d PD 0.236(6) A 2
    Cl Cl41 0.8038(7) 0.7773(9) 0.7161(4) 0.0796(9) Uani d PD 0.236(6) A 2
    C C401 0.751(3) 0.7373(18) 0.6417(4) 0.058(2) Uani d PD 0.236(6) A 2
    H H411 0.6733 0.7072 0.6360 0.070 Uiso calc PR 0.236(6) A 2
    H H412 0.7956 0.6678 0.6298 0.070 Uiso calc PR 0.236(6) A 2
    Cl Cl5 0.14199(8) 0.79174(14) 0.02583(4) 0.0656(4) Uani d . 1 . .
    Cl Cl6 -0.04682(11) 0.96014(12) -0.01272(6) 0.0818(4) Uani d . 1 . .
    C C50 0.0034(3) 0.8244(4) 0.02774(15) 0.0412(9) Uani d . 1 . .
    H H501 -0.0436 0.7506 0.0111 0.049 Uiso calc R 1 . .
    H H502 -0.0018 0.8357 0.0698 0.049 Uiso calc R 1 . .
    Cl Cl7 0.15154(9) 0.74663(16) 0.56067(6) 0.0796(4) Uani d . 1 . .
    Cl Cl8 -0.06225(12) 0.61957(15) 0.55271(6) 0.0851(4) Uani d . 1 . .
    C C60 0.0379(3) 0.7227(5) 0.59415(19) 0.0604(12) Uani d . 1 . .
    H H601 0.0655 0.6870 0.6347 0.073 Uiso calc R 1 . .
    H H602 0.0029 0.8060 0.5984 0.073 Uiso calc R 1 . .
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    O1A C1A . 1.208(3) no
    O2A C1A . 1.325(3) no
    O2A H2OA . 0.8400 no
    O3A N2A . 1.253(3) no
    O4A N2A . 1.238(3) no
    O5A C10A . 1.235(3) no
    O6A C10A . 1.344(3) no
    O6A C11A . 1.461(3) no
    N1A C10A . 1.333(3) no
    N1A C2A . 1.456(3) no
    N1A H1A . 0.8800 no
    N2A C6A . 1.428(3) no
    N3A C7A . 1.342(3) no
    N3A H3A1 . 0.8800 no
    N3A H3A2 . 0.8800 no
    C1A C2A . 1.527(3) no
    C2A C3A . 1.544(4) no
    C2A H2A . 1.0000 no
    C3A C4A . 1.513(4) no
    C3A H311 . 0.9900 no
    C3A H312 . 0.9900 no
    C4A C5A . 1.376(3) no
    C4A C9A . 1.415(3) no
    C5A C6A . 1.417(4) no
    C5A H5A . 0.9500 no
    C6A C7A . 1.415(4) no
    C7A C8A . 1.427(4) no
    C8A C9A . 1.380(4) no
    C8A H8A . 0.9500 no
    C9A H9A . 0.9500 no
    C11A C12A . 1.513(3) no
    C11A H1A1 . 0.9900 no
    C11A H1A2 . 0.9900 no
    C12A C24A . 1.520(4) no
    C12A C13A . 1.526(4) no
    C12A H12A . 1.0000 no
    C13A C14A . 1.382(4) no
    C13A C18A . 1.398(4) no
    C14A C15A . 1.399(4) no
    C14A H14A . 0.9500 no
    C15A C16A . 1.395(4) no
    C15A H15A . 0.9500 no
    C16A C17A . 1.391(4) no
    C16A H16A . 0.9500 no
    C17A C18A . 1.393(4) no
    C17A H17A . 0.9500 no
    C18A C19A . 1.470(4) no
    C19A C24A . 1.396(4) no
    C19A C20A . 1.398(4) no
    C20A C21A . 1.390(4) no
    C20A H20A . 0.9500 no
    C21A C22A . 1.393(4) no
    C21A H21A . 0.9500 no
    C22A C23A . 1.395(4) no
    C22A H22A . 0.9500 no
    C23A C24A . 1.391(4) no
    C23A H23A . 0.9500 no
    O1B C1B . 1.212(3) no
    O2B C1B . 1.322(3) no
    O2B H2OB . 0.8400 no
    O3B N2B . 1.252(3) no
    O4B N2B . 1.236(3) no
    O5B C10B . 1.226(3) no
    O6B C10B . 1.344(3) no
    O6B C11B . 1.455(3) no
    N1B C10B . 1.340(3) no
    N1B C2B . 1.451(3) no
    N1B H1B . 0.8800 no
    N2B C6B . 1.437(3) no
    N3B C7B . 1.349(3) no
    N3B H3B1 . 0.8800 no
    N3B H3B2 . 0.8800 no
    C1B C2B . 1.532(4) no
    C2B C3B . 1.539(4) no
    C2B H2B . 1.0000 no
    C3B C4B . 1.513(4) no
    C3B H321 . 0.9900 no
    C3B H322 . 0.9900 no
    C4B C5B . 1.372(4) no
    C4B C9B . 1.410(4) no
    C5B C6B . 1.408(4) no
    C5B H5B . 0.9500 no
    C6B C7B . 1.421(4) no
    C7B C8B . 1.419(4) no
    C8B C9B . 1.381(4) no
    C8B H8B . 0.9500 no
    C9B H9B . 0.9500 no
    C11B C12B . 1.532(4) no
    C11B H1B1 . 0.9900 no
    C11B H1B2 . 0.9900 no
    C12B C24B . 1.521(4) no
    C12B C13B . 1.524(4) no
    C12B H12B . 1.0000 no
    C13B C14B . 1.394(4) no
    C13B C18B . 1.400(4) no
    C14B C15B . 1.398(4) no
    C14B H14B . 0.9500 no
    C15B C16B . 1.395(5) no
    C15B H15B . 0.9500 no
    C16B C17B . 1.389(5) no
    C16B H16B . 0.9500 no
    C17B C18B . 1.396(4) no
    C17B H17B . 0.9500 no
    C18B C19B . 1.465(4) no
    C19B C20B . 1.397(4) no
    C19B C24B . 1.408(4) no
    C20B C21B . 1.387(5) no
    C20B H20B . 0.9500 no
    C21B C22B . 1.390(4) no
    C21B H21B . 0.9500 no
    C22B C23B . 1.395(4) no
    C22B H22B . 0.9500 no
    C23B C24B . 1.396(4) no
    C23B H23B . 0.9500 no
    Cl1 C30 . 1.771(3) no
    Cl2 C30 . 1.783(4) no
    C30 H301 . 0.9900 no
    C30 H302 . 0.9900 no
    Cl3 C40 . 1.741(3) no
    Cl4 C40 . 1.735(4) no
    C40 H401 . 0.9900 no
    C40 H402 . 0.9900 no
    Cl31 C401 . 1.739(5) no
    Cl41 C401 . 1.737(5) no
    C401 H411 . 0.9900 no
    C401 H412 . 0.9900 no
    Cl5 C50 . 1.758(4) no
    Cl6 C50 . 1.736(4) no
    C50 H501 . 0.9900 no
    C50 H502 . 0.9900 no
    Cl7 C60 . 1.766(4) no
    Cl8 C60 . 1.753(5) no
    C60 H601 . 0.9900 no
    C60 H602 . 0.9900 no
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C1A O2A H2OA . . 109.5 no
    C10A O6A C11A . . 114.33(18) no
    C10A N1A C2A . . 120.0(2) no
    C10A N1A H1A . . 120.0 no
    C2A N1A H1A . . 120.0 no
    O4A N2A O3A . . 120.2(2) no
    O4A N2A C6A . . 120.4(2) no
    O3A N2A C6A . . 119.5(2) no
    C7A N3A H3A1 . . 120.0 no
    C7A N3A H3A2 . . 120.0 no
    H3A1 N3A H3A2 . . 120.0 no
    O1A C1A O2A . . 124.8(2) no
    O1A C1A C2A . . 124.3(2) no
    O2A C1A C2A . . 110.8(2) no
    N1A C2A C1A . . 111.8(2) no
    N1A C2A C3A . . 110.78(19) no
    C1A C2A C3A . . 111.6(2) no
    N1A C2A H2A . . 107.5 no
    C1A C2A H2A . . 107.5 no
    C3A C2A H2A . . 107.5 no
    C4A C3A C2A . . 109.8(2) no
    C4A C3A H311 . . 109.7 no
    C2A C3A H311 . . 109.7 no
    C4A C3A H312 . . 109.7 no
    C2A C3A H312 . . 109.7 no
    H311 C3A H312 . . 108.2 no
    C5A C4A C9A . . 118.1(2) no
    C5A C4A C3A . . 121.3(2) no
    C9A C4A C3A . . 120.6(2) no
    C4A C5A C6A . . 120.7(2) no
    C4A C5A H5A . . 119.6 no
    C6A C5A H5A . . 119.6 no
    C7A C6A C5A . . 122.1(2) no
    C7A C6A N2A . . 121.4(2) no
    C5A C6A N2A . . 116.6(2) no
    N3A C7A C6A . . 125.7(2) no
    N3A C7A C8A . . 118.6(2) no
    C6A C7A C8A . . 115.7(2) no
    C9A C8A C7A . . 121.7(2) no
    C9A C8A H8A . . 119.2 no
    C7A C8A H8A . . 119.2 no
    C8A C9A C4A . . 121.7(2) no
    C8A C9A H9A . . 119.2 no
    C4A C9A H9A . . 119.2 no
    O5A C10A N1A . . 124.2(2) no
    O5A C10A O6A . . 123.3(2) no
    N1A C10A O6A . . 112.5(2) no
    O6A C11A C12A . . 108.7(2) no
    O6A C11A H1A1 . . 109.9 no
    C12A C11A H1A1 . . 109.9 no
    O6A C11A H1A2 . . 109.9 no
    C12A C11A H1A2 . . 109.9 no
    H1A1 C11A H1A2 . . 108.3 no
    C11A C12A C24A . . 115.2(2) no
    C11A C12A C13A . . 108.8(2) no
    C24A C12A C13A . . 102.1(2) no
    C11A C12A H12A . . 110.2 no
    C24A C12A H12A . . 110.2 no
    C13A C12A H12A . . 110.2 no
    C14A C13A C18A . . 121.3(2) no
    C14A C13A C12A . . 128.6(2) no
    C18A C13A C12A . . 110.1(2) no
    C13A C14A C15A . . 118.6(3) no
    C13A C14A H14A . . 120.7 no
    C15A C14A H14A . . 120.7 no
    C16A C15A C14A . . 120.0(3) no
    C16A C15A H15A . . 120.0 no
    C14A C15A H15A . . 120.0 no
    C17A C16A C15A . . 121.3(3) no
    C17A C16A H16A . . 119.3 no
    C15A C16A H16A . . 119.3 no
    C16A C17A C18A . . 118.3(3) no
    C16A C17A H17A . . 120.8 no
    C18A C17A H17A . . 120.8 no
    C17A C18A C13A . . 120.3(2) no
    C17A C18A C19A . . 131.0(3) no
    C13A C18A C19A . . 108.7(2) no
    C24A C19A C20A . . 120.3(2) no
    C24A C19A C18A . . 108.8(2) no
    C20A C19A C18A . . 130.9(3) no
    C21A C20A C19A . . 119.0(3) no
    C21A C20A H20A . . 120.5 no
    C19A C20A H20A . . 120.5 no
    C20A C21A C22A . . 120.3(3) no
    C20A C21A H21A . . 119.9 no
    C22A C21A H21A . . 119.9 no
    C21A C22A C23A . . 121.1(3) no
    C21A C22A H22A . . 119.4 no
    C23A C22A H22A . . 119.4 no
    C24A C23A C22A . . 118.4(3) no
    C24A C23A H23A . . 120.8 no
    C22A C23A H23A . . 120.8 no
    C23A C24A C19A . . 120.9(3) no
    C23A C24A C12A . . 128.8(2) no
    C19A C24A C12A . . 110.3(2) no
    C1B O2B H2OB . . 109.5 no
    C10B O6B C11B . . 116.2(2) no
    C10B N1B C2B . . 122.4(2) no
    C10B N1B H1B . . 118.8 no
    C2B N1B H1B . . 118.8 no
    O4B N2B O3B . . 121.2(2) no
    O4B N2B C6B . . 119.5(2) no
    O3B N2B C6B . . 119.3(2) no
    C7B N3B H3B1 . . 120.0 no
    C7B N3B H3B2 . . 120.0 no
    H3B1 N3B H3B2 . . 120.0 no
    O1B C1B O2B . . 124.5(2) no
    O1B C1B C2B . . 123.7(2) no
    O2B C1B C2B . . 111.8(2) no
    N1B C2B C1B . . 109.7(2) no
    N1B C2B C3B . . 110.9(2) no
    C1B C2B C3B . . 110.5(2) no
    N1B C2B H2B . . 108.6 no
    C1B C2B H2B . . 108.6 no
    C3B C2B H2B . . 108.6 no
    C4B C3B C2B . . 112.1(2) no
    C4B C3B H321 . . 109.2 no
    C2B C3B H321 . . 109.2 no
    C4B C3B H322 . . 109.2 no
    C2B C3B H322 . . 109.2 no
    H321 C3B H322 . . 107.9 no
    C5B C4B C9B . . 117.7(2) no
    C5B C4B C3B . . 121.4(2) no
    C9B C4B C3B . . 120.9(2) no
    C4B C5B C6B . . 121.5(2) no
    C4B C5B H5B . . 119.3 no
    C6B C5B H5B . . 119.3 no
    C5B C6B C7B . . 121.5(2) no
    C5B C6B N2B . . 117.2(2) no
    C7B C6B N2B . . 121.3(2) no
    N3B C7B C8B . . 118.9(2) no
    N3B C7B C6B . . 125.2(2) no
    C8B C7B C6B . . 115.9(2) no
    C9B C8B C7B . . 121.5(2) no
    C9B C8B H8B . . 119.3 no
    C7B C8B H8B . . 119.3 no
    C8B C9B C4B . . 121.9(2) no
    C8B C9B H9B . . 119.1 no
    C4B C9B H9B . . 119.0 no
    O5B C10B N1B . . 125.1(2) no
    O5B C10B O6B . . 123.9(2) no
    N1B C10B O6B . . 111.0(2) no
    O6B C11B C12B . . 111.2(2) no
    O6B C11B H1B1 . . 109.4 no
    C12B C11B H1B1 . . 109.4 no
    O6B C11B H1B2 . . 109.4 no
    C12B C11B H1B2 . . 109.4 no
    H1B1 C11B H1B2 . . 108.0 no
    C24B C12B C13B . . 102.0(2) no
    C24B C12B C11B . . 113.5(2) no
    C13B C12B C11B . . 109.7(2) no
    C24B C12B H12B . . 110.4 no
    C13B C12B H12B . . 110.4 no
    C11B C12B H12B . . 110.4 no
    C14B C13B C18B . . 120.8(3) no
    C14B C13B C12B . . 128.8(3) no
    C18B C13B C12B . . 110.3(2) no
    C13B C14B C15B . . 118.6(3) no
    C13B C14B H14B . . 120.7 no
    C15B C14B H14B . . 120.7 no
    C16B C15B C14B . . 120.2(3) no
    C16B C15B H15B . . 119.9 no
    C14B C15B H15B . . 119.9 no
    C17B C16B C15B . . 121.4(3) no
    C17B C16B H16B . . 119.3 no
    C15B C16B H16B . . 119.3 no
    C16B C17B C18B . . 118.4(3) no
    C16B C17B H17B . . 120.8 no
    C18B C17B H17B . . 120.8 no
    C17B C18B C13B . . 120.4(3) no
    C17B C18B C19B . . 130.8(3) no
    C13B C18B C19B . . 108.7(2) no
    C20B C19B C24B . . 120.1(3) no
    C20B C19B C18B . . 131.2(3) no
    C24B C19B C18B . . 108.7(2) no
    C21B C20B C19B . . 119.0(3) no
    C21B C20B H20B . . 120.5 no
    C19B C20B H20B . . 120.5 no
    C20B C21B C22B . . 120.6(3) no
    C20B C21B H21B . . 119.7 no
    C22B C21B H21B . . 119.7 no
    C21B C22B C23B . . 121.3(3) no
    C21B C22B H22B . . 119.4 no
    C23B C22B H22B . . 119.4 no
    C22B C23B C24B . . 118.2(3) no
    C22B C23B H23B . . 120.9 no
    C24B C23B H23B . . 120.9 no
    C23B C24B C19B . . 120.7(3) no
    C23B C24B C12B . . 129.2(2) no
    C19B C24B C12B . . 110.1(2) no
    Cl1 C30 Cl2 . . 110.92(19) no
    Cl1 C30 H301 . . 109.5 no
    Cl2 C30 H301 . . 109.5 no
    Cl1 C30 H302 . . 109.5 no
    Cl2 C30 H302 . . 109.5 no
    H301 C30 H302 . . 108.0 no
    Cl4 C40 Cl3 . . 116.6(4) no
    Cl4 C40 H401 . . 108.1 no
    Cl3 C40 H401 . . 108.1 no
    Cl4 C40 H402 . . 108.1 no
    Cl3 C40 H402 . . 108.1 no
    H401 C40 H402 . . 107.3 no
    Cl41 C401 Cl31 . . 108.6(9) no
    Cl41 C401 H411 . . 110.0 no
    Cl31 C401 H411 . . 110.0 no
    Cl41 C401 H412 . . 110.0 no
    Cl31 C401 H412 . . 110.0 no
    H411 C401 H412 . . 108.3 no
    Cl6 C50 Cl5 . . 112.2(2) no
    Cl6 C50 H501 . . 109.2 no
    Cl5 C50 H501 . . 109.2 no
    Cl6 C50 H502 . . 109.2 no
    Cl5 C50 H502 . . 109.2 no
    H501 C50 H502 . . 107.9 no
    Cl8 C60 Cl7 . . 112.7(2) no
    Cl8 C60 H601 . . 109.1 no
    Cl7 C60 H601 . . 109.1 no
    Cl8 C60 H602 . . 109.1 no
    Cl7 C60 H602 . . 109.1 no
    H601 C60 H602 . . 107.8 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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C10A N1A C2A C1A . . . . -114.1(2) no
    C10A N1A C2A C3A . . . . 120.7(2) no
    O1A C1A C2A N1A . . . . -4.5(4) yes
    O2A C1A C2A N1A . . . . 174.0(2) no
    O1A C1A C2A C3A . . . . 120.2(3) no
    O2A C1A C2A C3A . . . . -61.3(3) no
    N1A C2A C3A C4A . . . . -55.7(3) no
    C1A C2A C3A C4A . . . . 179.0(2) no
    C2A C3A C4A C5A . . . . 113.4(3) yes
    C2A C3A C4A C9A . . . . -64.6(3) yes
    C9A C4A C5A C6A . . . . 0.6(4) no
    C3A C4A C5A C6A . . . . -177.5(2) no
    C4A C5A C6A C7A . . . . 0.6(4) no
    C4A C5A C6A N2A . . . . 179.5(2) no
    O4A N2A C6A C7A . . . . 173.2(2) no
    O3A N2A C6A C7A . . . . -7.9(4) no
    O4A N2A C6A C5A . . . . -5.7(4) no
    O3A N2A C6A C5A . . . . 173.1(2) no
    C5A C6A C7A N3A . . . . 178.7(3) no
    N2A C6A C7A N3A . . . . -0.1(4) no
    C5A C6A C7A C8A . . . . -1.2(4) no
    N2A C6A C7A C8A . . . . 180.0(2) no
    N3A C7A C8A C9A . . . . -179.3(2) no
    C6A C7A C8A C9A . . . . 0.6(4) no
    C7A C8A C9A C4A . . . . 0.6(4) no
    C5A C4A C9A C8A . . . . -1.2(4) no
    C3A C4A C9A C8A . . . . 177.0(2) no
    C2A N1A C10A O5A . . . . 13.3(4) yes
    C2A N1A C10A O6A . . . . -166.6(2) no
    C11A O6A C10A O5A . . . . -0.9(3) no
    C11A O6A C10A N1A . . . . 179.1(2) no
    C10A O6A C11A C12A . . . . -175.2(2) no
    O6A C11A C12A C24A . . . . 65.5(3) yes
    O6A C11A C12A C13A . . . . 179.3(2) no
    C11A C12A C13A C14A . . . . 59.0(3) no
    C24A C12A C13A C14A . . . . -178.9(3) no
    C11A C12A C13A C18A . . . . -121.3(2) no
    C24A C12A C13A C18A . . . . 0.9(3) no
    C18A C13A C14A C15A . . . . 0.1(4) no
    C12A C13A C14A C15A . . . . 179.8(2) no
    C13A C14A C15A C16A . . . . -1.2(4) no
    C14A C15A C16A C17A . . . . 1.8(4) no
    C15A C16A C17A C18A . . . . -1.2(4) no
    C16A C17A C18A C13A . . . . 0.0(4) no
    C16A C17A C18A C19A . . . . -178.5(3) no
    C14A C13A C18A C17A . . . . 0.6(4) no
    C12A C13A C18A C17A . . . . -179.2(2) no
    C14A C13A C18A C19A . . . . 179.3(2) no
    C12A C13A C18A C19A . . . . -0.4(3) no
    C17A C18A C19A C24A . . . . 178.4(3) no
    C13A C18A C19A C24A . . . . -0.2(3) no
    C17A C18A C19A C20A . . . . 0.2(5) no
    C13A C18A C19A C20A . . . . -178.4(3) no
    C24A C19A C20A C21A . . . . 0.5(4) no
    C18A C19A C20A C21A . . . . 178.6(3) no
    C19A C20A C21A C22A . . . . 0.1(4) no
    C20A C21A C22A C23A . . . . 0.0(5) no
    C21A C22A C23A C24A . . . . -0.7(4) no
    C22A C23A C24A C19A . . . . 1.3(4) no
    C22A C23A C24A C12A . . . . -179.3(3) no
    C20A C19A C24A C23A . . . . -1.3(4) no
    C18A C19A C24A C23A . . . . -179.7(2) no
    C20A C19A C24A C12A . . . . 179.3(2) no
    C18A C19A C24A C12A . . . . 0.8(3) no
    C11A C12A C24A C23A . . . . -62.7(4) no
    C13A C12A C24A C23A . . . . 179.6(3) no
    C11A C12A C24A C19A . . . . 116.7(2) no
    C13A C12A C24A C19A . . . . -1.0(3) no
    C10B N1B C2B C1B . . . . -110.1(3) no
    C10B N1B C2B C3B . . . . 127.5(2) no
    O1B C1B C2B N1B . . . . -7.3(3) yes
    O2B C1B C2B N1B . . . . 173.8(2) no
    O1B C1B C2B C3B . . . . 115.3(3) no
    O2B C1B C2B C3B . . . . -63.6(3) no
    N1B C2B C3B C4B . . . . -56.2(3) no
    C1B C2B C3B C4B . . . . -178.1(2) no
    C2B C3B C4B C5B . . . . 103.9(3) yes
    C2B C3B C4B C9B . . . . -74.3(3) yes
    C9B C4B C5B C6B . . . . -0.8(4) no
    C3B C4B C5B C6B . . . . -179.1(2) no
    C4B C5B C6B C7B . . . . 2.5(4) no
    C4B C5B C6B N2B . . . . -175.9(2) no
    O4B N2B C6B C5B . . . . -2.0(4) no
    O3B N2B C6B C5B . . . . 175.9(2) no
    O4B N2B C6B C7B . . . . 179.7(2) no
    O3B N2B C6B C7B . . . . -2.5(4) no
    C5B C6B C7B N3B . . . . 178.8(3) no
    N2B C6B C7B N3B . . . . -2.9(4) no
    C5B C6B C7B C8B . . . . -2.6(4) no
    N2B C6B C7B C8B . . . . 175.7(2) no
    N3B C7B C8B C9B . . . . 179.9(3) no
    C6B C7B C8B C9B . . . . 1.2(4) no
    C7B C8B C9B C4B . . . . 0.4(4) no
    C5B C4B C9B C8B . . . . -0.6(4) no
    C3B C4B C9B C8B . . . . 177.6(2) no
    C2B N1B C10B O5B . . . . -0.1(4) yes
    C2B N1B C10B O6B . . . . 179.1(2) no
    C11B O6B C10B O5B . . . . -4.1(4) no
    C11B O6B C10B N1B . . . . 176.7(2) no
    C10B O6B C11B C12B . . . . -83.6(3) no
    O6B C11B C12B C24B . . . . -62.4(3) yes
    O6B C11B C12B C13B . . . . -175.8(2) no
    C24B C12B C13B C14B . . . . 177.8(3) no
    C11B C12B C13B C14B . . . . -61.5(4) no
    C24B C12B C13B C18B . . . . -3.4(3) no
    C11B C12B C13B C18B . . . . 117.3(3) no
    C18B C13B C14B C15B . . . . 1.0(5) no
    C12B C13B C14B C15B . . . . 179.7(3) no
    C13B C14B C15B C16B . . . . -1.2(5) no
    C14B C15B C16B C17B . . . . -0.6(5) no
    C15B C16B C17B C18B . . . . 2.5(5) no
    C16B C17B C18B C13B . . . . -2.7(4) no
    C16B C17B C18B C19B . . . . 176.7(3) no
    C14B C13B C18B C17B . . . . 1.0(4) no
    C12B C13B C18B C17B . . . . -177.9(2) no
    C14B C13B C18B C19B . . . . -178.6(3) no
    C12B C13B C18B C19B . . . . 2.5(3) no
    C17B C18B C19B C20B . . . . -0.3(5) no
    C13B C18B C19B C20B . . . . 179.2(3) no
    C17B C18B C19B C24B . . . . -179.9(3) no
    C13B C18B C19B C24B . . . . -0.4(3) no
    C24B C19B C20B C21B . . . . 0.1(4) no
    C18B C19B C20B C21B . . . . -179.5(3) no
    C19B C20B C21B C22B . . . . -0.2(5) no
    C20B C21B C22B C23B . . . . 0.7(5) no
    C21B C22B C23B C24B . . . . -1.1(4) no
    C22B C23B C24B C19B . . . . 1.0(4) no
    C22B C23B C24B C12B . . . . -177.9(3) no
    C20B C19B C24B C23B . . . . -0.5(4) no
    C18B C19B C24B C23B . . . . 179.2(2) no
    C20B C19B C24B C12B . . . . 178.5(3) no
    C18B C19B C24B C12B . . . . -1.8(3) no
    C13B C12B C24B C23B . . . . -178.0(3) no
    C11B C12B C24B C23B . . . . 64.1(4) no
    C13B C12B C24B C19B . . . . 3.1(3) no
    C11B C12B C24B C19B . . . . -114.8(3) no
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    O2A H2OA O5A 2_655 0.84 1.80 2.631(3) 173
    N1A H1A O3B . 0.88 2.35 3.134(3) 148
    N3A H3A1 O3A . 0.88 2.03 2.643(3) 126
    N3A H3A1 O4B 1_545 0.88 2.32 2.958(3) 129
    N3A H3A2 O1A 1_545 0.88 2.08 2.932(3) 163
    O2B H2OB O5B 2_656 0.84 1.83 2.669(3) 178
    N1B H1B O3A 1_565 0.88 2.37 3.186(3) 154
    N3B H3B2 O3B . 0.88 2.01 2.630(3) 126
    N3B H3B2 O4A . 0.88 2.39 2.942(3) 121
    N3B H3B1 O1B 1_545 0.88 2.13 2.977(3) 161
    C5B H5B O3A 1_565 0.95 2.50 3.277(3) 139
    C8B H8B O5B 2_646 0.95 2.41 3.326(3) 162
    C30 H301 O1A 1_455 0.99 2.49 3.170(4) 125
    C40 H401 O4A 2_656 0.99 2.35 3.239(7) 149
