#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:43:10 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178403 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/24/4022459.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_4022459
loop_
_publ_author_name
'Christopher A. Burnett'
'Dariusz Witt'
'James C. Fettinger'
'Lyle Isaacs'
_publ_contact_author
;
Lyle Isaacs
University of Maryland
Department of Chemistry and Biochemistry
College Park, MD 20742
;
_publ_contact_author_email       LI8@umail.umd.edu
_publ_section_title
;
 Acyclic Congener of Cucurbituril: Synthesis and Recognition Properties
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6184
_journal_page_last               6191
_journal_paper_doi               10.1021/jo034399w
_journal_volume                  68
_journal_year                    2003
_chemical_formula_sum            'C26 H29 Cl2 N4 O8'
_chemical_formula_weight         596.43
_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                87.8560(10)
_cell_angle_beta                 89.7060(10)
_cell_angle_gamma                84.6100(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5291(7)
_cell_length_b                   10.7853(8)
_cell_length_c                   12.3102(8)
_cell_measurement_reflns_used    5835
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.55
_cell_volume                     1390.78(17)
_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      193(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22317
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_type   'Empirical, SADABS'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             622
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.163
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.0021(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         6366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0444
_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)+(0.0727P)²+0.3349P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1309
_reflns_number_gt                5288
_reflns_number_total             6366
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo034399wsi20030327_111456.cif
_cod_data_source_block           Compound3S
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4022459
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.59118(14) 0.53380(16) 0.64211(12) 0.0342(3) Uani 1 1 d . . .
C1A C 0.65019(19) 0.7399(2) 0.60561(17) 0.0475(4) Uani 1 1 d . . .
H1A1 H 0.745(2) 0.715(2) 0.6097(18) 0.057(6) Uiso 1 1 d . . .
H1A2 H 0.628(2) 0.821(2) 0.6387(18) 0.055(6) Uiso 1 1 d . . .
H1A3 H 0.621(2) 0.739(2) 0.5298(19) 0.051(6) Uiso 1 1 d . . .
O1 O 0.58324(12) 0.65619(11) 0.67122(10) 0.0428(3) Uani 1 1 d . . .
C2 C 0.66202(15) 0.48778(18) 0.55458(13) 0.0405(4) Uani 1 1 d . . .
H2 H 0.707(2) 0.542(2) 0.5089(18) 0.051(6) Uiso 1 1 d . . .
C3 C 0.66539(15) 0.36341(18) 0.53093(14) 0.0421(4) Uani 1 1 d . . .
H3 H 0.715(2) 0.3378(19) 0.4684(17) 0.047(5) Uiso 1 1 d . . .
C4 C 0.59947(15) 0.28275(16) 0.59477(13) 0.0372(3) Uani 1 1 d . . .
C4A C 0.52636(13) 0.32751(14) 0.68372(12) 0.0305(3) Uani 1 1 d . . .
C4B C 0.6671(3) 0.1110(2) 0.4837(2) 0.0631(6) Uani 1 1 d . . .
H4B1 H 0.637(3) 0.160(3) 0.417(2) 0.080(8) Uiso 1 1 d . . .
H4B2 H 0.657(2) 0.021(3) 0.483(2) 0.070(7) Uiso 1 1 d . . .
H4B3 H 0.762(3) 0.119(2) 0.493(2) 0.072(7) Uiso 1 1 d . . .
O4 O 0.59967(13) 0.15747(12) 0.57700(11) 0.0491(3) Uani 1 1 d . . .
C5 C 0.45959(14) 0.23422(14) 0.75390(13) 0.0314(3) Uani 1 1 d . . .
H5A H 0.4691(16) 0.1539(17) 0.7213(14) 0.030(4) Uiso 1 1 d . . .
H5B H 0.4979(17) 0.2268(16) 0.8241(15) 0.033(4) Uiso 1 1 d . . .
C5B C 0.27767(12) 0.36257(12) 0.84395(10) 0.0244(3) Uani 1 1 d . . .
C5C C 0.31693(14) 0.32747(15) 0.96314(12) 0.0325(3) Uani 1 1 d . A .
C5D1 C 0.2998(9) 0.1584(9) 1.0992(8) 0.0626(19) Uani 0.55 1 d P A 1
H5D1 H 0.2372 0.0956 1.1065 0.075 Uiso 0.55 1 calc PR A 1
H5D2 H 0.2760 0.2257 1.1500 0.075 Uiso 0.55 1 calc PR A 1
C5E1 C 0.4316(8) 0.0996(7) 1.1227(5) 0.102(2) Uani 0.55 1 d P A 1
H5E1 H 0.4354 0.0653 1.1976 0.152 Uiso 0.55 1 calc PR A 1
H5E2 H 0.4925 0.1626 1.1137 0.152 Uiso 0.55 1 calc PR A 1
H5E3 H 0.4531 0.0326 1.0724 0.152 Uiso 0.55 1 calc PR A 1
C5D2 C 0.3436(11) 0.1865(10) 1.1037(9) 0.059(2) Uani 0.45 1 d P A 2
H5D3 H 0.4306 0.2109 1.1157 0.071 Uiso 0.45 1 calc PR A 2
H5D4 H 0.2833 0.2321 1.1535 0.071 Uiso 0.45 1 calc PR A 2
C5E2 C 0.3396(12) 0.0505(7) 1.1178(6) 0.103(3) Uani 0.45 1 d P A 2
H5E4 H 0.4053 0.0079 1.0722 0.154 Uiso 0.45 1 calc PR A 2
H5E5 H 0.2554 0.0281 1.0964 0.154 Uiso 0.45 1 calc PR A 2
H5E6 H 0.3553 0.0252 1.1942 0.154 Uiso 0.45 1 calc PR A 2
N5A N 0.32389(11) 0.26645(11) 0.77168(9) 0.0274(3) Uani 1 1 d . . .
O5A O 0.35658(13) 0.39893(15) 1.02291(10) 0.0544(4) Uani 1 1 d . . .
O5B O 0.30322(17) 0.20918(12) 0.98615(10) 0.0605(4) Uani 1 1 d . . .
C6 C 0.23139(13) 0.23338(12) 0.70348(11) 0.0260(3) Uani 1 1 d . B .
C6B C 0.12957(12) 0.37753(12) 0.82148(10) 0.0233(3) Uani 1 1 d . B .
C6C C 0.04677(13) 0.35517(13) 0.92298(11) 0.0275(3) Uani 1 1 d . . .
C6D C -0.15656(16) 0.3085(2) 0.98461(14) 0.0420(4) Uani 1 1 d . . .
H6D1 H -0.179(2) 0.394(2) 1.014(2) 0.068(7) Uiso 1 1 d . . .
H6D2 H -0.118(2) 0.256(2) 1.038(2) 0.061(7) Uiso 1 1 d . . .
C6E C -0.2717(2) 0.2662(4) 0.9380(2) 0.0812(9) Uani 1 1 d . B .
H6E1 H -0.299(4) 0.296(4) 0.867(4) 0.147(16) Uiso 1 1 d . . .
H6E2 H -0.338(3) 0.261(3) 0.996(3) 0.093(9) Uiso 1 1 d . . .
H6E3 H -0.242(3) 0.176(3) 0.910(3) 0.091(9) Uiso 1 1 d . . .
N6A N 0.11545(11) 0.28979(10) 0.73667(9) 0.0240(2) Uani 1 1 d . . .
O6 O 0.24735(10) 0.16320(10) 0.62832(8) 0.0334(2) Uani 1 1 d . . .
O6A O 0.0787(12) 0.3845(10) 1.0111(8) 0.0429(16) Uani 0.58 1 d P B 1
O6AA O 0.0809(17) 0.3548(15) 1.0148(14) 0.065(4) Uani 0.42 1 d P B 2
O6B O -0.06496(10) 0.32106(11) 0.89625(8) 0.0346(3) Uani 1 1 d . B .
C7 C 0.00541(13) 0.29665(13) 0.66328(11) 0.0265(3) Uani 1 1 d . B .
H7A H -0.0742(16) 0.3036(15) 0.7095(13) 0.027(4) Uiso 1 1 d . . .
H7B H 0.0095(16) 0.2191(17) 0.6279(14) 0.030(4) Uiso 1 1 d . . .
C7A C 0.00340(12) 0.40315(12) 0.57933(10) 0.0238(3) Uani 1 1 d . . .
C8 C 0.00727(12) 0.37775(13) 0.46915(10) 0.0239(3) Uani 1 1 d . . .
H8 H 0.0117(15) 0.2912(16) 0.4458(13) 0.025(4) Uiso 1 1 d . . .
C8A C -0.00433(12) 0.52705(13) 0.61054(10) 0.0239(3) Uani 1 1 d . . .
C9 C -0.00915(13) 0.55808(13) 0.72975(11) 0.0255(3) Uani 1 1 d . . .
H9A H -0.0199(15) 0.6429(16) 0.7379(13) 0.024(4) Uiso 1 1 d . . .
H9B H -0.0824(16) 0.5258(15) 0.7657(14) 0.027(4) Uiso 1 1 d . . .
N9A N 0.10650(10) 0.50816(10) 0.78783(9) 0.0237(2) Uani 1 1 d . B .
C10 C 0.21898(13) 0.56358(13) 0.77275(10) 0.0247(3) Uani 1 1 d . . .
N10A N 0.31674(11) 0.48291(11) 0.81232(10) 0.0272(3) Uani 1 1 d . B .
O10 O 0.22665(10) 0.66843(9) 0.73435(8) 0.0332(2) Uani 1 1 d . B .
C11 C 0.45055(13) 0.50760(15) 0.80497(12) 0.0305(3) Uani 1 1 d . . .
H11A H 0.4919(17) 0.4747(16) 0.8745(15) 0.032(4) Uiso 1 1 d . . .
H11B H 0.4539(17) 0.5948(18) 0.8039(15) 0.036(5) Uiso 1 1 d . . .
C11A C 0.52218(13) 0.45373(14) 0.70734(11) 0.0297(3) Uani 1 1 d . B .
C21 C 0.9191(3) 0.0556(2) 0.2679(2) 0.0711(7) Uani 0.91 1 d P C 1
H21A H 0.8625 0.0030 0.3096 0.085 Uiso 0.91 1 calc PR C 1
H21B H 0.8775 0.1419 0.2638 0.085 Uiso 0.91 1 calc PR C 1
Cl21 Cl 1.06669(10) 0.05320(8) 0.33536(11) 0.0949(3) Uani 0.91 1 d P C 1
Cl22 Cl 0.94067(16) 0.00012(9) 0.13574(9) 0.1047(4) Uani 0.91 1 d P C 1
C21A C 0.9191(3) 0.0556(2) 0.2679(2) 0.0711(7) Uani 0.09 1 d P D 2
H21C H 0.9008 0.1470 0.2725 0.085 Uiso 0.09 1 calc PR D 2
H21D H 0.8781 0.0164 0.3312 0.085 Uiso 0.09 1 calc PR D 2
Cl23 Cl 1.0763(17) 0.0201(13) 0.277(2) 0.198(11) Uani 0.09 1 d P D 2
Cl24 Cl 0.8444(13) 0.0056(8) 0.1407(8) 0.095(3) Uani 0.09 1 d P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 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
O1 C1 C2 123.92(15) .
O1 C1 C11A 116.01(13) .
C2 C1 C11A 120.07(15) .
O1 C1A H1A1 110.2(13) .
O1 C1A H1A2 103.3(13) .
H1A1 C1A H1A2 111.1(18) .
O1 C1A H1A3 109.2(13) .
H1A1 C1A H1A3 110.2(18) .
H1A2 C1A H1A3 112.5(18) .
C1 O1 C1A 117.30(14) .
C3 C2 C1 120.37(16) .
C3 C2 H2 119.4(13) .
C1 C2 H2 120.3(13) .
C2 C3 C4 120.51(15) .
C2 C3 H3 116.3(12) .
C4 C3 H3 123.2(12) .
O4 C4 C3 123.76(15) .
O4 C4 C4A 116.12(14) .
C3 C4 C4A 120.12(16) .
C11A C4A C4 119.42(14) .
C11A C4A C5 122.43(13) .
C4 C4A C5 118.09(14) .
O4 C4B H4B1 110.2(17) .
O4 C4B H4B2 106.6(16) .
H4B1 C4B H4B2 115(2) .
O4 C4B H4B3 109.5(15) .
H4B1 C4B H4B3 109(2) .
H4B2 C4B H4B3 107(2) .
C4 O4 C4B 117.25(17) .
N5A C5 C4A 115.45(12) .
N5A C5 H5A 107.5(10) .
C4A C5 H5A 109.5(10) .
N5A C5 H5B 106.2(11) .
C4A C5 H5B 109.1(11) .
H5A C5 H5B 108.8(15) .
N10A C5B N5A 113.06(11) .
N10A C5B C5C 110.43(11) .
N5A C5B C5C 111.34(11) .
N10A C5B C6B 103.30(10) .
N5A C5B C6B 102.95(10) .
C5C C5B C6B 115.42(11) .
O5A C5C O5B 126.05(15) .
O5A C5C C5B 123.29(15) .
O5B C5C C5B 110.64(13) .
O5B C5D1 C5E1 105.8(6) .
O5B C5D1 H5D1 110.6 .
C5E1 C5D1 H5D1 110.6 .
O5B C5D1 H5D2 110.6 .
C5E1 C5D1 H5D2 110.6 .
H5D1 C5D1 H5D2 108.7 .
C5E2 C5D2 O5B 101.7(7) .
C5E2 C5D2 H5D3 111.4 .
O5B C5D2 H5D3 111.4 .
C5E2 C5D2 H5D4 111.4 .
O5B C5D2 H5D4 111.4 .
H5D3 C5D2 H5D4 109.3 .
C5D2 C5E2 H5E4 109.5 .
C5D2 C5E2 H5E5 109.5 .
H5E4 C5E2 H5E5 109.5 .
C5D2 C5E2 H5E6 109.5 .
H5E4 C5E2 H5E6 109.5 .
H5E5 C5E2 H5E6 109.5 .
C6 N5A C5B 112.92(11) .
C6 N5A C5 123.17(12) .
C5B N5A C5 121.92(11) .
C5C O5B C5D1 122.2(4) .
C5C O5B C5D2 105.7(4) .
C5D1 O5B C5D2 22.3(4) .
O6 C6 N5A 126.25(13) .
O6 C6 N6A 125.42(13) .
N5A C6 N6A 108.29(11) .
N9A C6B N6A 115.30(10) .
N9A C6B C6C 107.80(11) .
N6A C6B C6C 113.57(11) .
N9A C6B C5B 102.53(10) .
N6A C6B C5B 103.03(10) .
C6C C6B C5B 114.20(10) .
O6AA C6C O6A 15.4(13) .
O6AA C6C O6B 122.1(8) .
O6A C6C O6B 126.7(6) .
O6AA C6C C6B 126.0(8) .
O6A C6C C6B 121.0(6) .
O6B C6C C6B 111.40(11) .
O6B C6D C6E 107.55(16) .
O6B C6D H6D1 107.8(14) .
C6E C6D H6D1 108.0(14) .
O6B C6D H6D2 108.1(15) .
C6E C6D H6D2 114.7(15) .
H6D1 C6D H6D2 110(2) .
C6D C6E H6E1 120(3) .
C6D C6E H6E2 109.4(17) .
H6E1 C6E H6E2 118(3) .
C6D C6E H6E3 104.4(17) .
H6E1 C6E H6E3 92(3) .
H6E2 C6E H6E3 110(2) .
C6 N6A C6B 112.08(10) .
C6 N6A C7 119.60(11) .
C6B N6A C7 123.73(11) .
C6C O6B C6D 116.54(12) .
N6A C7 C7A 113.39(11) .
N6A C7 H7A 107.6(9) .
C7A C7 H7A 111.0(10) .
N6A C7 H7B 106.7(10) .
C7A C7 H7B 109.9(10) .
H7A C7 H7B 108.0(14) .
C8 C7A C8A 119.31(12) .
C8 C7A C7 119.63(12) .
C8A C7A C7 121.06(12) .
C8A C8 C7A 121.42(12) 2_566
C8A C8 H8 118.2(10) 2_566
C7A C8 H8 120.4(10) .
C8 C8A C7A 119.27(12) 2_566
C8 C8A C9 120.02(12) 2_566
C7A C8A C9 120.71(12) .
N9A C9 C8A 112.14(11) .
N9A C9 H9A 108.4(10) .
C8A C9 H9A 111.1(10) .
N9A C9 H9B 108.6(10) .
C8A C9 H9B 111.0(10) .
H9A C9 H9B 105.3(14) .
C10 N9A C6B 112.00(11) .
C10 N9A C9 120.20(11) .
C6B N9A C9 122.27(11) .
O10 C10 N10A 126.77(13) .
O10 C10 N9A 125.01(13) .
N10A C10 N9A 108.17(11) .
C10 N10A C5B 113.08(11) .
C10 N10A C11 123.41(12) .
C5B N10A C11 122.61(12) .
N10A C11 C11A 115.05(12) .
N10A C11 H11A 106.8(10) .
C11A C11 H11A 111.0(10) .
N10A C11 H11B 107.9(11) .
C11A C11 H11B 109.6(11) .
H11A C11 H11B 106.1(15) .
C4A C11A C1 119.50(13) .
C4A C11A C11 122.43(13) .
C1 C11A C11 118.00(14) .
Cl22 C21 Cl21 110.74(15) .
Cl22 C21 H21A 109.5 .
Cl21 C21 H21A 109.5 .
Cl22 C21 H21B 109.5 .
Cl21 C21 H21B 109.5 .
H21A C21 H21B 108.1 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.376(2) .
C1 C2 1.388(2) .
C1 C11A 1.407(2) .
C1A O1 1.422(2) .
C1A H1A1 1.01(2) .
C1A H1A2 0.99(2) .
C1A H1A3 0.99(2) .
C2 C3 1.380(3) .
C2 H2 0.96(2) .
C3 C4 1.383(2) .
C3 H3 0.96(2) .
C4 O4 1.377(2) .
C4 C4A 1.409(2) .
C4A C11A 1.399(2) .
C4A C5 1.521(2) .
C4B O4 1.429(2) .
C4B H4B1 0.99(3) .
C4B H4B2 0.98(3) .
C4B H4B3 1.02(3) .
C5 N5A 1.4558(18) .
C5 H5A 0.964(18) .
C5 H5B 0.953(19) .
C5B N10A 1.4375(17) .
C5B N5A 1.4397(17) .
C5B C5C 1.5500(19) .
C5B C6B 1.5774(18) .
C5C O5A 1.190(2) .
C5C O5B 1.318(2) .
C5D1 O5B 1.478(9) .
C5D1 C5E1 1.495(12) .
C5D1 H5D1 0.9900 .
C5D1 H5D2 0.9900 .
C5E1 H5E1 0.9800 .
C5E1 H5E2 0.9800 .
C5E1 H5E3 0.9800 .
C5D2 C5E2 1.475(12) .
C5D2 O5B 1.515(11) .
C5D2 H5D3 0.9900 .
C5D2 H5D4 0.9900 .
C5E2 H5E4 0.9800 .
C5E2 H5E5 0.9800 .
C5E2 H5E6 0.9800 .
N5A C6 1.3699(18) .
C6 O6 1.2182(17) .
C6 N6A 1.3789(18) .
C6B N9A 1.4522(17) .
C6B N6A 1.4524(16) .
C6B C6C 1.5444(18) .
C6C O6AA 1.187(17) .
C6C O6A 1.200(9) .
C6C O6B 1.3122(17) .
C6D O6B 1.4610(18) .
C6D C6E 1.462(3) .
C6D H6D1 1.01(3) .
C6D H6D2 0.92(3) .
C6E H6E1 0.96(5) .
C6E H6E2 1.00(3) .
C6E H6E3 1.07(3) .
N6A C7 1.4676(16) .
C7 C7A 1.5148(19) .
C7 H7A 1.009(17) .
C7 H7B 0.955(18) .
C7A C8 1.3934(18) .
C7A C8A 1.3992(19) .
C8 C8A 1.3915(19) 2_566
C8 H8 0.984(17) .
C8A C8 1.3915(19) 2_566
C8A C9 1.5169(18) .
C9 N9A 1.4631(17) .
C9 H9A 0.921(17) .
C9 H9B 0.973(17) .
N9A C10 1.3844(17) .
C10 O10 1.2189(17) .
C10 N10A 1.3633(18) .
N10A C11 1.4600(17) .
C11 C11A 1.520(2) .
C11 H11A 1.000(18) .
C11 H11B 0.944(19) .
C21 Cl22 1.760(3) .
C21 Cl21 1.764(3) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
