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#$Date: 2022-11-18 11:27:09 +0200 (Fri, 18 Nov 2022) $
#$Revision: 279388 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/61/8106154.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_8106154
loop_
_publ_author_name
'Tan, Zhuo-Jie'
'Wang, Yun-Bo'
'Yang, Quan-Nu'
'Li, Yao-Lan'
'Wang, Guo-Cai'
'Ouyang, Yong-Zhong'
'Li, Guo-Qiang'
_publ_section_title
;
 Crystal structure of camptothecin, C20H16N2O4
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              365
_journal_page_last               367
_journal_paper_doi               10.1515/ncrs-2017-0244
_journal_volume                  233
_journal_year                    2018
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C20 H16 N2 O4'
_chemical_formula_sum            'C20 H16 N2 O4'
_chemical_formula_weight         348.35
_chemical_name_systematic        monoclinic
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 95.809(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0094(5)
_cell_length_b                   6.7689(3)
_cell_length_c                   29.577(2)
_cell_measurement_reflns_used    2251
_cell_measurement_temperature    293
_cell_measurement_theta_max      63.1880
_cell_measurement_theta_min      4.5043
_cell_volume                     1595.28(16)
_computing_cell_refinement       'CrysAlisPro [12]'
_computing_data_collection       'CrysAlisPro [12]'
_computing_data_reduction        'CrysAlisPro [12]'
_computing_molecular_graphics    'Olex2 [10]'
_computing_publication_material  'Olex2 [10]'
_computing_structure_refinement  'ShelXL [8]'
_computing_structure_solution    'XS [8]'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 16.0288
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Gemini S Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1181152000
_diffrn_orient_matrix_UB_12      -0.1757878000
_diffrn_orient_matrix_UB_13      -0.0057139000
_diffrn_orient_matrix_UB_21      0.0337945000
_diffrn_orient_matrix_UB_22      -0.0180435000
_diffrn_orient_matrix_UB_23      0.0520965000
_diffrn_orient_matrix_UB_31      -0.1490402000
_diffrn_orient_matrix_UB_32      -0.1434102000
_diffrn_orient_matrix_UB_33      0.0003974000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            10754
_diffrn_reflns_point_group_measured_fraction_full 0.775
_diffrn_reflns_point_group_measured_fraction_max 0.775
_diffrn_reflns_theta_full        63.278
_diffrn_reflns_theta_max         63.278
_diffrn_reflns_theta_min         4.508
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0654 before and 0.0457 after correction.
The Ratio of minimum to maximum transmission is 0.9251.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_description       needle
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.162
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details
;
Flack x determined using 740 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         4004
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0663P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1209
_reflns_Friedel_coverage         0.439
_reflns_Friedel_fraction_full    0.523
_reflns_Friedel_fraction_max     0.523
_reflns_number_gt                3089
_reflns_number_total             4004
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2017-0244_suppl.cif
_cod_data_source_block           dd
_cod_original_cell_volume        1595.27(16)
_cod_database_code               8106154
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5'(H5'A,H5'B), C5(H5A,H5B), C17'(H17C,H17D), C19'(H19C,H19D), C17(H17A,H17B),
  C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C14'(H14'), C7(H7), C7'(H7'), C9'(H9'), C12'(H12'), C10(H10),
 C9(H9), C14(H14), C11'(H11'), C10'(H10'), C11(H11)
2.c Idealised Me refined as rotating group:
 C18'(H18D,H18E,H18F), C18(H18A,H18B,H18C)
2.d Idealised tetrahedral OH refined as rotating group:
 O3'(H3'), O3(H3)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N -0.0325(5) 0.4660(6) 0.23580(13) 0.0461(10) Uani 1 1 d . . . . .
O4 O 0.3506(5) -0.1684(5) 0.32979(12) 0.0588(9) Uani 1 1 d . . . . .
C22' C 0.6776(6) 1.0495(7) 0.83776(16) 0.0438(11) Uani 1 1 d . . . . .
N4 N 0.2024(5) 0.0847(5) 0.29496(13) 0.0440(9) Uani 1 1 d . . . . .
O4' O 0.7326(5) 1.2176(5) 0.83315(11) 0.0546(9) Uani 1 1 d . . . . .
C3' C 0.5281(6) 0.7618(6) 0.80417(14) 0.0378(10) Uani 1 1 d . . . . .
N4' N 0.5932(5) 0.9503(5) 0.80164(12) 0.0424(9) Uani 1 1 d . . . . .
C13 C -0.1049(6) 0.4640(7) 0.19204(16) 0.0476(11) Uani 1 1 d . . . . .
C16' C 0.6924(6) 0.9371(6) 0.87931(15) 0.0402(11) Uani 1 1 d . . . . .
C3 C 0.1358(6) 0.2713(6) 0.29446(15) 0.0412(11) Uani 1 1 d . . . . .
N1' N 0.3623(5) 0.5509(6) 0.74856(12) 0.0441(9) Uani 1 1 d . . . . .
C2 C 0.0467(6) 0.3025(7) 0.24926(16) 0.0452(11) Uani 1 1 d . . . . .
C15' C 0.6307(5) 0.7495(6) 0.88193(14) 0.0375(10) Uani 1 1 d . . . . .
C16 C 0.3204(6) 0.1326(7) 0.37061(16) 0.0473(12) Uani 1 1 d . . . . .
C12 C -0.1939(7) 0.6353(8) 0.17519(17) 0.0544(13) Uani 1 1 d . . . . .
H12 H -0.2029 0.7435 0.1942 0.065 Uiso 1 1 calc R . . . .
C8 C -0.0996(6) 0.2981(8) 0.16277(17) 0.0496(12) Uani 1 1 d . . . . .
C2' C 0.4406(6) 0.7161(7) 0.75967(15) 0.0413(10) Uani 1 1 d . . . . .
C8' C 0.2856(6) 0.7025(8) 0.67425(15) 0.0461(11) Uani 1 1 d . . . . .
O1' O 0.7023(5) 0.9753(5) 0.96206(10) 0.0530(9) Uani 1 1 d . . . . .
O1 O 0.5247(5) 0.2263(6) 0.43384(12) 0.0660(10) Uani 1 1 d . . . . .
C5' C 0.5510(6) 1.0440(7) 0.75692(15) 0.0458(11) Uani 1 1 d . . . . .
H5'A H 0.6511 1.0764 0.7426 0.055 Uiso 1 1 calc R . . . .
H5'B H 0.4847 1.1626 0.7594 0.055 Uiso 1 1 calc R . . . .
C14' C 0.5490(6) 0.6563(6) 0.84340(13) 0.0376(10) Uani 1 1 d . . . . .
H14' H 0.5105 0.5270 0.8447 0.045 Uiso 1 1 calc R . . . .
C13' C 0.2848(6) 0.5429(7) 0.70522(15) 0.0429(11) Uani 1 1 d . . . . .
C22 C 0.2960(6) 0.0031(7) 0.33232(16) 0.0455(11) Uani 1 1 d . . . . .
C6 C 0.0619(6) 0.1291(7) 0.22312(16) 0.0456(11) Uani 1 1 d . . . . .
C20' C 0.6552(6) 0.6468(6) 0.92751(14) 0.0393(10) Uani 1 1 d . . . . .
O3' O 0.5380(4) 0.4948(5) 0.92857(10) 0.0491(8) Uani 1 1 d . . . . .
H3' H 0.5304 0.4625 0.9550 0.074 Uiso 1 1 calc GR . . . .
C6' C 0.4504(6) 0.8836(7) 0.73125(16) 0.0452(11) Uani 1 1 d . . . . .
O3 O 0.2495(5) 0.6425(5) 0.40474(12) 0.0637(10) Uani 1 1 d . . . . .
H3 H 0.3071 0.6834 0.3854 0.096 Uiso 1 1 calc GR . . . .
C7 C -0.0086(6) 0.1272(7) 0.17966(16) 0.0492(12) Uani 1 1 d . . . . .
H7 H 0.0018 0.0176 0.1612 0.059 Uiso 1 1 calc R . . . .
O2' O 0.5583(5) 0.7590(5) 0.99745(12) 0.0640(10) Uani 1 1 d . . . . .
C7' C 0.3750(7) 0.8776(7) 0.68805(16) 0.0506(12) Uani 1 1 d . . . . .
H7' H 0.3815 0.9836 0.6683 0.061 Uiso 1 1 calc R . . . .
C15 C 0.2527(6) 0.3187(7) 0.37031(16) 0.0461(12) Uani 1 1 d . . . . .
C9' C 0.2005(7) 0.6808(9) 0.63060(17) 0.0578(14) Uani 1 1 d . . . . .
H9' H 0.1996 0.7848 0.6100 0.069 Uiso 1 1 calc R . . . .
C12' C 0.1988(7) 0.3676(8) 0.69093(16) 0.0530(13) Uani 1 1 d . . . . .
H12' H 0.1954 0.2621 0.7110 0.064 Uiso 1 1 calc R . . . .
C10 C -0.2603(7) 0.4798(10) 0.10330(18) 0.0623(15) Uani 1 1 d . . . . .
H10 H -0.3126 0.4862 0.0738 0.075 Uiso 1 1 calc R . . . .
C9 C -0.1794(6) 0.3104(9) 0.11811(17) 0.0572(14) Uani 1 1 d . . . . .
H9 H -0.1770 0.2028 0.0986 0.069 Uiso 1 1 calc R . . . .
C18' C 0.8763(7) 0.4715(8) 0.98215(16) 0.0590(14) Uani 1 1 d . . . . .
H18D H 0.9847 0.4101 0.9835 0.088 Uiso 1 1 calc GR . . . .
H18E H 0.7930 0.3735 0.9867 0.088 Uiso 1 1 calc GR . . . .
H18F H 0.8767 0.5704 1.0054 0.088 Uiso 1 1 calc GR . . . .
C5 C 0.1631(7) -0.0208(7) 0.25146(15) 0.0486(12) Uani 1 1 d . . . . .
H5A H 0.0984 -0.1395 0.2555 0.058 Uiso 1 1 calc R . . . .
H5B H 0.2646 -0.0557 0.2380 0.058 Uiso 1 1 calc R . . . .
C17' C 0.7678(7) 1.0402(7) 0.92075(16) 0.0524(12) Uani 1 1 d . . . . .
H17C H 0.8882 1.0192 0.9237 0.063 Uiso 1 1 calc R . . . .
H17D H 0.7480 1.1810 0.9171 0.063 Uiso 1 1 calc R . . . .
C14 C 0.1587(6) 0.3917(7) 0.33114(15) 0.0457(11) Uani 1 1 d . . . . .
H14 H 0.1137 0.5184 0.3304 0.055 Uiso 1 1 calc R . . . .
C19' C 0.8359(6) 0.5671(7) 0.93602(16) 0.0465(11) Uani 1 1 d . . . . .
H19C H 0.8536 0.4709 0.9127 0.056 Uiso 1 1 calc R . . . .
H19D H 0.9135 0.6753 0.9331 0.056 Uiso 1 1 calc R . . . .
C21 C 0.4662(7) 0.4127(8) 0.43145(19) 0.0621(15) Uani 1 1 d . . . . .
C20 C 0.2829(7) 0.4418(7) 0.41269(16) 0.0510(13) Uani 1 1 d . . . . .
C11' C 0.1213(7) 0.3530(9) 0.64804(17) 0.0596(14) Uani 1 1 d . . . . .
H11' H 0.0684 0.2356 0.6386 0.072 Uiso 1 1 calc R . . . .
O2 O 0.5591(6) 0.5453(7) 0.44316(19) 0.0998(16) Uani 1 1 d . . . . .
C10' C 0.1200(7) 0.5110(10) 0.61814(18) 0.0665(16) Uani 1 1 d . . . . .
H10' H 0.0632 0.5000 0.5892 0.080 Uiso 1 1 calc R . . . .
C17 C 0.4281(7) 0.0652(7) 0.41236(19) 0.0593(14) Uani 1 1 d . . . . .
H17A H 0.3573 0.0091 0.4338 0.071 Uiso 1 1 calc R . . . .
H17B H 0.5039 -0.0373 0.4040 0.071 Uiso 1 1 calc R . . . .
C21' C 0.6320(6) 0.7988(7) 0.96485(16) 0.0467(11) Uani 1 1 d . . . . .
C19 C 0.1671(8) 0.3769(10) 0.44853(17) 0.0672(16) Uani 1 1 d . . . . .
H19A H 0.0516 0.4001 0.4365 0.081 Uiso 1 1 calc R . . . .
H19B H 0.1806 0.2359 0.4535 0.081 Uiso 1 1 calc R . . . .
C11 C -0.2655(7) 0.6420(9) 0.13166(18) 0.0635(15) Uani 1 1 d . . . . .
H11 H -0.3187 0.7571 0.1207 0.076 Uiso 1 1 calc R . . . .
C18 C 0.1983(13) 0.4798(17) 0.4934(2) 0.128(4) Uani 1 1 d . . . . .
H18A H 0.1887 0.6200 0.4889 0.192 Uiso 1 1 calc GR . . . .
H18B H 0.3091 0.4486 0.5070 0.192 Uiso 1 1 calc GR . . . .
H18C H 0.1171 0.4369 0.5130 0.192 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C2 N1 C13 115.1(4) . .
O4' C22' N4' 121.1(4) . .
O4' C22' C16' 125.7(4) . .
N4' C22' C16' 113.2(4) . .
C3 N4 C22 123.7(4) . .
C3 N4 C5 112.8(4) . .
C22 N4 C5 123.5(4) . .
N4' C3' C2' 107.2(4) . .
C14' C3' N4' 121.1(4) . .
C14' C3' C2' 131.7(4) . .
C22' N4' C3' 124.4(4) . .
C22' N4' C5' 122.3(4) . .
C3' N4' C5' 113.1(4) . .
N1 C13 C12 118.3(4) . .
N1 C13 C8 123.4(4) . .
C8 C13 C12 118.3(4) . .
C22' C16' C17' 116.6(4) . .
C15' C16' C22' 122.7(4) . .
C15' C16' C17' 120.6(4) . .
N4 C3 C2 107.2(4) . .
C14 C3 N4 121.7(4) . .
C14 C3 C2 131.1(4) . .
C2' N1' C13' 115.4(4) . .
N1 C2 C3 124.9(4) . .
N1 C2 C6 126.6(4) . .
C6 C2 C3 108.5(4) . .
C16' C15' C14' 120.8(4) . .
C16' C15' C20' 117.5(4) . .
C14' C15' C20' 121.7(4) . .
C22 C16 C17 119.0(4) . .
C15 C16 C22 122.4(4) . .
C15 C16 C17 118.5(4) . .
C11 C12 C13 120.5(5) . .
C13 C8 C7 118.2(4) . .
C9 C8 C13 119.0(5) . .
C9 C8 C7 122.8(5) . .
N1' C2' C3' 125.6(4) . .
N1' C2' C6' 126.1(4) . .
C6' C2' C3' 108.3(4) . .
C13' C8' C7' 119.0(4) . .
C9' C8' C13' 118.8(5) . .
C9' C8' C7' 122.2(5) . .
C21' O1' C17' 121.3(4) . .
C21 O1 C17 121.1(4) . .
N4' C5' C6' 101.8(4) . .
C3' C14' C15' 117.6(4) . .
N1' C13' C8' 123.0(4) . .
N1' C13' C12' 118.3(4) . .
C12' C13' C8' 118.7(4) . .
O4 C22 N4 119.2(4) . .
O4 C22 C16 126.8(5) . .
N4 C22 C16 114.0(4) . .
C2 C6 C5 109.1(4) . .
C7 C6 C2 118.5(5) . .
C7 C6 C5 132.5(4) . .
C15' C20' C19' 110.0(4) . .
C15' C20' C21' 108.6(4) . .
O3' C20' C15' 109.4(3) . .
O3' C20' C19' 111.1(4) . .
O3' C20' C21' 110.3(4) . .
C21' C20' C19' 107.3(4) . .
C2' C6' C5' 109.6(4) . .
C7' C6' C2' 119.2(5) . .
C7' C6' C5' 131.2(4) . .
C6 C7 C8 118.3(4) . .
C6' C7' C8' 117.2(4) . .
C16 C15 C14 120.4(4) . .
C16 C15 C20 118.3(4) . .
C14 C15 C20 121.3(4) . .
C10' C9' C8' 120.9(5) . .
C11' C12' C13' 120.2(5) . .
C9 C10 C11 120.9(5) . .
C10 C9 C8 120.3(5) . .
N4 C5 C6 102.4(4) . .
O1' C17' C16' 113.7(4) . .
C3 C14 C15 117.8(4) . .
C18' C19' C20' 114.1(4) . .
O1 C21 C20 117.2(5) . .
O2 C21 O1 119.1(5) . .
O2 C21 C20 123.7(5) . .
O3 C20 C15 112.7(4) . .
O3 C20 C21 110.3(4) . .
O3 C20 C19 105.9(5) . .
C15 C20 C21 107.4(4) . .
C15 C20 C19 111.0(4) . .
C21 C20 C19 109.6(4) . .
C12' C11' C10' 120.8(5) . .
C9' C10' C11' 120.6(5) . .
O1 C17 C16 111.6(4) . .
O1' C21' C20' 118.4(4) . .
O2' C21' O1' 119.6(4) . .
O2' C21' C20' 121.9(4) . .
C18 C19 C20 114.8(6) . .
C12 C11 C10 120.9(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.388(3) .
C1 C6 1.401(3) .
C1 N1 1.407(3) .
C2 H2 0.9500 .
C2 C3 1.397(3) .
C3 H3 0.9500 .
C3 C4 1.386(3) .
C4 H4 0.9500 .
C4 C5 1.396(3) .
C5 H5 0.9500 .
C5 C6 1.376(3) .
C6 C7 1.517(3) .
C7 C8 1.520(3) .
C7 C12 1.557(3) .
C7 C13 1.576(3) .
C8 C9 1.357(3) .
C8 N1 1.377(3) .
C9 C10 1.513(3) .
C9 C20 1.450(3) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C10 C11 1.551(3) .
C11 C12 1.537(3) .
C11 C17 1.523(3) .
C11 C18 1.540(3) .
C12 H12 1.0000 .
C12 N2 1.461(3) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C13 C14 1.520(3) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C14 N2 1.451(3) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C15 C16 1.500(4) .
C15 N2 1.448(3) .
C16 H16 1.0000 .
C16 C17 1.467(3) .
C16 O3 1.444(3) .
C17 H17 1.0000 .
C17 O3 1.451(3) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C18 C19 1.532(3) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 O1 1.227(2) .
C20 O2 1.351(2) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C21 O2 1.445(3) .
N1 H1 0.8800 .
N1 C13 1.363(6) .
N1 C2 1.317(6) .
O4 C22 1.245(6) .
C22' O4' 1.232(6) .
C22' N4' 1.380(6) .
C22' C16' 1.440(6) .
N4 C3 1.371(6) .
N4 C22 1.386(6) .
N4 C5 1.477(6) .
C3' N4' 1.383(6) .
C3' C2' 1.460(6) .
C3' C14' 1.358(6) .
N4' C5' 1.475(6) .
C13 C12 1.424(7) .
C13 C8 1.421(7) .
C16' C15' 1.368(6) .
C16' C17' 1.485(6) .
C3 C2 1.466(7) .
C3 C14 1.354(6) .
N1' C2' 1.308(6) .
N1' C13' 1.368(6) .
C2 C6 1.418(7) .
C15' C14' 1.405(6) .
C15' C20' 1.512(6) .
C16 C22 1.429(7) .
C16 C15 1.372(7) .
C16 C17 1.504(7) .
C12 C11 1.356(7) .
C8 C7 1.430(7) .
C8 C9 1.410(7) .
C2' C6' 1.418(7) .
C8' C13' 1.416(7) .
C8' C7' 1.424(8) .
C8' C9' 1.405(7) .
O1' C17' 1.446(6) .
O1' C21' 1.327(6) .
O1 C21 1.345(7) .
O1 C17 1.446(6) .
C5' C6' 1.510(7) .
C13' C12' 1.415(7) .
C6 C7 1.351(7) .
C6 C5 1.501(7) .
C20' O3' 1.395(5) .
C20' C19' 1.541(7) .
C20' C21' 1.534(6) .
C6' C7' 1.357(7) .
O3 C20 1.400(6) .
O2' C21' 1.211(6) .
C15 C14 1.406(6) .
C15 C20 1.504(7) .
C9' C10' 1.350(9) .
C12' C11' 1.358(7) .
C10 C9 1.367(8) .
C10 C11 1.385(8) .
C18' C19' 1.515(7) .
C21 C20 1.529(7) .
C21 O2 1.195(7) .
C20 C19 1.541(7) .
C11' C10' 1.388(9) .
C19 C18 1.496(9) .
