#------------------------------------------------------------------------------
#$Date: 2019-11-11 15:35:02 +0200 (Mon, 11 Nov 2019) $
#$Revision: 226396 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/48/4034876.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_4034876
loop_
_publ_author_name
'Urabe, Daisuke'
'Nakagawa, Yuki'
'Mukai, Ken'
'Fukushima, Kei-Ichiro'
'Aoki, Naoto'
'Itoh, Hiroaki'
'Nagatomo, Masanori'
'Inoue, Masayuki'
_publ_section_title
;
 Total Synthesis and Biological Evaluation of 19-Hydroxysarmentogenin-3
 -O-α-l-rhamnoside, Trewianin, and Their Aglycons.
;
_journal_issue                   22
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              13888
_journal_page_last               13910
_journal_paper_doi               10.1021/acs.joc.8b02219
_journal_volume                  83
_journal_year                    2018
_chemical_formula_sum            'C31 H39 Br Cl2 O7'
_chemical_formula_weight         674.43
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 124.061(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.622(3)
_cell_length_b                   14.558(2)
_cell_length_c                   13.376(2)
_cell_measurement_reflns_used    2433
_cell_measurement_temperature    93
_cell_measurement_theta_max      24.55
_cell_measurement_theta_min      2.64
_cell_volume                     3004.1(8)
_computing_cell_refinement       'Bruker APEX2 (Bruker AXS, 2010)'
_computing_data_collection       'Bruker APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'Bruker SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'Brukre SHELXTL (Bruker AXS,2008)'
_computing_publication_material  'Bruker XCIF (Bruker AXS, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0899
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7335
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.593
_exptl_absorpt_correction_T_max  0.9390
_exptl_absorpt_correction_T_min  0.7846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2008) SADABS. University of Göttingen, Germany.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.804
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.028(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5227
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0613
_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)+(0.0236P)²+10.0046P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1495
_reflns_number_gt                3948
_reflns_number_total             5227
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo8b02219_si_004.cif
_cod_data_source_block           c2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'C2   '
_cod_database_code               4034876
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 1.03662(4) 1.44261(8) 0.88571(7) 0.0760(3) Uani 1 1 d . . .
O11 O 0.6606(2) 1.1368(3) 0.5465(3) 0.0440(11) Uani 1 1 d . . .
H11A H 0.6767 1.1566 0.6151 0.066 Uiso 1 1 calc R . .
C5 C 0.7021(4) 0.8529(4) 0.8260(5) 0.0372(15) Uani 1 1 d . . .
H5A H 0.7148 0.8298 0.9040 0.045 Uiso 1 1 calc R . .
H5B H 0.6384 0.8592 0.7702 0.045 Uiso 1 1 calc R . .
C7 C 0.5932(4) 0.6862(5) 0.6835(5) 0.0398(16) Uani 1 1 d . . .
H7A H 0.5687 0.7166 0.7243 0.048 Uiso 1 1 calc R . .
H7B H 0.5705 0.7169 0.6052 0.048 Uiso 1 1 calc R . .
C9 C 0.6933(4) 0.6886(5) 0.7635(5) 0.0397(16) Uani 1 1 d . . .
C10 C 0.9887(4) 1.1276(7) 0.8542(5) 0.053(2) Uani 1 1 d . . .
C11 C 0.6322(3) 1.0095(4) 0.6394(5) 0.0331(14) Uani 1 1 d . . .
H11B H 0.5960 0.9539 0.6197 0.040 Uiso 1 1 calc R . .
H11C H 0.6157 1.0539 0.6791 0.040 Uiso 1 1 calc R . .
C12 C 0.7435(3) 0.9463(6) 0.8455(4) 0.0411(14) Uani 1 1 d . . .
H12A H 0.8065 0.9417 0.9073 0.049 Uiso 1 1 calc R . .
H12B H 0.7186 0.9896 0.8755 0.049 Uiso 1 1 calc R . .
C14 C 0.7338(4) 0.7836(5) 0.7750(5) 0.0396(16) Uani 1 1 d . . .
H14A H 0.7975 0.7766 0.8363 0.048 Uiso 1 1 calc R . .
C15 C 0.9235(4) 1.1875(6) 0.7687(5) 0.051(2) Uani 1 1 d . . .
H15A H 0.8695 1.1633 0.7047 0.061 Uiso 1 1 calc R . .
C16 C 0.6710(3) 0.4481(6) 0.7224(5) 0.0437(15) Uani 1 1 d . . .
C17 C 0.6138(3) 1.0513(5) 0.5233(5) 0.0384(15) Uani 1 1 d . . .
H17A H 0.5502 1.0634 0.4676 0.046 Uiso 1 1 calc R . .
C18 C 1.0167(4) 1.3150(7) 0.8737(5) 0.064(3) Uani 1 1 d . . .
C19 C 0.6906(4) 0.4290(6) 0.8464(5) 0.053(2) Uani 1 1 d . . .
H19A H 0.7397 0.4672 0.9078 0.063 Uiso 1 1 calc R . .
H19B H 0.6394 0.4427 0.8485 0.063 Uiso 1 1 calc R . .
C20 C 0.7611(3) 0.9162(5) 0.6712(5) 0.0403(18) Uani 1 1 d . . .
C21 C 0.7055(4) 0.2939(7) 0.7715(5) 0.052(2) Uani 1 1 d . . .
C22 C 0.7181(4) 0.6121(5) 0.7071(5) 0.0466(18) Uani 1 1 d . . .
C23 C 0.5714(4) 0.5852(5) 0.6659(6) 0.0470(17) Uani 1 1 d . . .
H23A H 0.5140 0.5747 0.5900 0.056 Uiso 1 1 calc R . .
H23B H 0.5705 0.5605 0.7341 0.056 Uiso 1 1 calc R . .
C24 C 0.7610(4) 0.7416(6) 0.6191(5) 0.051(2) Uani 1 1 d . . .
H24A H 0.8229 0.7317 0.6870 0.061 Uiso 1 1 calc R . .
C25 C 0.7357(3) 0.9586(5) 0.5482(5) 0.0378(16) Uani 1 1 d . . .
H25A H 0.7718 1.0139 0.5650 0.045 Uiso 1 1 calc R . .
H25B H 0.7500 0.9137 0.5064 0.045 Uiso 1 1 calc R . .
C27 C 0.7126(4) 0.6522(6) 0.5964(5) 0.052(2) Uani 1 1 d . . .
H27A H 0.7357 0.6062 0.5668 0.062 Uiso 1 1 calc R . .
H27B H 0.6508 0.6622 0.5315 0.062 Uiso 1 1 calc R . .
C29 C 0.6412(3) 0.9856(5) 0.4635(5) 0.0412(16) Uani 1 1 d . . .
H29A H 0.6323 1.0147 0.3905 0.049 Uiso 1 1 calc R . .
H29B H 0.6047 0.9297 0.4380 0.049 Uiso 1 1 calc R . .
C31 C 0.8603(4) 0.9134(6) 0.7503(5) 0.053(2) Uani 1 1 d . . .
H31A H 0.8809 0.8839 0.8287 0.064 Uiso 1 1 calc R . .
H31B H 0.8824 0.8777 0.7100 0.064 Uiso 1 1 calc R . .
C33 C 0.7281(3) 0.9832(5) 0.7275(5) 0.0379(16) Uani 1 1 d . . .
H33A H 0.7626 1.0410 0.7479 0.045 Uiso 1 1 calc R . .
C34 C 1.0665(4) 1.1638(8) 0.9459(6) 0.067(3) Uani 1 1 d . . .
H34A H 1.1114 1.1237 1.0023 0.080 Uiso 1 1 calc R . .
C35 C 0.9375(4) 1.2798(6) 0.7773(6) 0.052(2) Uani 1 1 d . . .
H35A H 0.8941 1.3200 0.7185 0.062 Uiso 1 1 calc R . .
C36 C 0.9739(4) 1.0269(7) 0.8453(5) 0.060(3) Uani 1 1 d . . .
C37 C 0.7234(3) 0.8167(5) 0.6565(5) 0.0389(16) Uani 1 1 d . . .
H37A H 0.6599 0.8200 0.5927 0.047 Uiso 1 1 calc R . .
C38 C 0.6798(5) 0.3667(6) 0.6814(6) 0.056(2) Uani 1 1 d . . .
H38A H 0.6707 0.3579 0.6047 0.067 Uiso 1 1 calc R . .
C39 C 0.6455(4) 0.5378(5) 0.6600(5) 0.0474(18) Uani 1 1 d . . .
H39A H 0.6219 0.5263 0.5730 0.057 Uiso 1 1 calc R . .
C40 C 1.0808(4) 1.2582(8) 0.9577(6) 0.066(3) Uani 1 1 d . . .
H40A H 1.1340 1.2827 1.0229 0.079 Uiso 1 1 calc R . .
C42 C 0.8100(4) 0.5737(5) 0.7941(5) 0.0474(17) Uani 1 1 d . . .
H42A H 0.8523 0.6237 0.8210 0.071 Uiso 1 1 calc R . .
H42B H 0.8220 0.5269 0.7526 0.071 Uiso 1 1 calc R . .
H42C H 0.8144 0.5461 0.8642 0.071 Uiso 1 1 calc R . .
C44A C 0.0686(11) 0.7522(15) 0.8939(9) 0.116(7) Uani 0.558(5) 1 d PDU A 1
H44A H 0.1277 0.7259 0.9359 0.139 Uiso 0.558(5) 1 calc PR A 1
H44B H 0.0737 0.8200 0.8976 0.139 Uiso 0.558(5) 1 calc PR A 1
C44B C 0.0577(14) 0.7369(15) 0.8216(14) 0.106(6) Uani 0.442(5) 1 d PDU A 2
H44C H 0.1206 0.7269 0.8606 0.127 Uiso 0.442(5) 1 calc PR A 2
H44D H 0.0501 0.7840 0.8684 0.127 Uiso 0.442(5) 1 calc PR A 2
Cl1A Cl 0.0062(2) 0.7156(4) 0.7411(4) 0.0842(16) Uani 0.558(5) 1 d PDU A 1
Cl2A Cl 0.0177(3) 0.7157(4) 0.9646(4) 0.0939(17) Uani 0.558(5) 1 d PD . 1
Cl1B Cl 0.0100(3) 0.7750(5) 0.6718(6) 0.095(2) Uani 0.442(5) 1 d PDU A 2
Cl2B Cl 0.0077(4) 0.6334(5) 0.8195(8) 0.121(3) Uani 0.442(5) 1 d PD A 2
O1 O 0.7206(3) 0.2152(4) 0.7711(4) 0.0574(14) Uani 1 1 d . . .
O2 O 0.7122(3) 0.3333(4) 0.8693(4) 0.0525(12) Uani 1 1 d . . .
O3 O 0.7205(2) 0.6542(3) 0.8806(3) 0.0384(10) Uani 1 1 d . . .
H3A H 0.7205 0.6973 0.9224 0.058 Uiso 1 1 calc R . .
O4 O 0.7590(3) 0.7662(4) 0.5139(4) 0.0534(13) Uani 1 1 d . . .
H4A H 0.7098 0.7546 0.4519 0.080 Uiso 1 1 calc R . .
O5 O 1.0291(3) 0.9670(5) 0.9006(4) 0.076(2) Uani 1 1 d . . .
O6 O 0.8904(3) 1.0063(4) 0.7686(4) 0.0567(14) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
C17 O11 H11A 109.5 .
C14 C5 C12 112.8(5) .
C14 C5 H5A 109.0 .
C12 C5 H5A 109.0 .
C14 C5 H5B 109.0 .
C12 C5 H5B 109.0 .
H5A C5 H5B 107.8 .
C23 C7 C9 104.2(5) .
C23 C7 H7A 110.9 .
C9 C7 H7A 110.9 .
C23 C7 H7B 110.9 .
C9 C7 H7B 110.9 .
H7A C7 H7B 108.9 .
O3 C9 C14 110.5(5) .
O3 C9 C7 107.3(5) .
C14 C9 C7 115.0(5) .
O3 C9 C22 105.1(5) .
C14 C9 C22 115.4(5) .
C7 C9 C22 102.6(5) .
C34 C10 C15 119.1(9) .
C34 C10 C36 120.4(7) .
C15 C10 C36 120.5(6) .
C17 C11 C33 112.6(4) .
C17 C11 H11B 109.1 .
C33 C11 H11B 109.1 .
C17 C11 H11C 109.1 .
C33 C11 H11C 109.1 .
H11B C11 H11C 107.8 .
C5 C12 C33 110.7(5) .
C5 C12 H12A 109.5 .
C33 C12 H12A 109.5 .
C5 C12 H12B 109.5 .
C33 C12 H12B 109.5 .
H12A C12 H12B 108.1 .
C5 C14 C9 110.5(5) .
C5 C14 C37 113.2(5) .
C9 C14 C37 113.7(5) .
C5 C14 H14A 106.3 .
C9 C14 H14A 106.3 .
C37 C14 H14A 106.3 .
C35 C15 C10 120.3(7) .
C35 C15 H15A 119.9 .
C10 C15 H15A 119.9 .
C38 C16 C39 128.2(5) .
C38 C16 C19 105.9(7) .
C39 C16 C19 125.9(6) .
O11 C17 C29 108.5(4) .
O11 C17 C11 111.2(5) .
C29 C17 C11 109.7(5) .
O11 C17 H17A 109.1 .
C29 C17 H17A 109.1 .
C11 C17 H17A 109.1 .
C40 C18 C35 121.2(9) .
C40 C18 Br1 119.1(6) .
C35 C18 Br1 119.6(7) .
O2 C19 C16 106.2(5) .
O2 C19 H19A 110.5 .
C16 C19 H19A 110.5 .
O2 C19 H19B 110.5 .
C16 C19 H19B 110.5 .
H19A C19 H19B 108.7 .
C31 C20 C33 109.4(5) .
C31 C20 C25 106.0(4) .
C33 C20 C25 107.1(5) .
C31 C20 C37 110.0(5) .
C33 C20 C37 111.6(4) .
C25 C20 C37 112.4(5) .
O1 C21 O2 121.2(6) .
O1 C21 C38 131.7(7) .
O2 C21 C38 107.1(7) .
C27 C22 C42 108.1(5) .
C27 C22 C9 108.5(6) .
C42 C22 C9 113.6(5) .
C27 C22 C39 107.3(5) .
C42 C22 C39 113.5(6) .
C9 C22 C39 105.5(5) .
C7 C23 C39 105.6(6) .
C7 C23 H23A 110.6 .
C39 C23 H23A 110.6 .
C7 C23 H23B 110.6 .
C39 C23 H23B 110.6 .
H23A C23 H23B 108.8 .
O4 C24 C27 109.4(5) .
O4 C24 C37 112.3(6) .
C27 C24 C37 110.5(5) .
O4 C24 H24A 108.2 .
C27 C24 H24A 108.2 .
C37 C24 H24A 108.2 .
C29 C25 C20 115.4(4) .
C29 C25 H25A 108.4 .
C20 C25 H25A 108.4 .
C29 C25 H25B 108.4 .
C20 C25 H25B 108.4 .
H25A C25 H25B 107.5 .
C24 C27 C22 114.9(5) .
C24 C27 H27A 108.5 .
C22 C27 H27A 108.5 .
C24 C27 H27B 108.5 .
C22 C27 H27B 108.5 .
H27A C27 H27B 107.5 .
C17 C29 C25 111.3(5) .
C17 C29 H29A 109.4 .
C25 C29 H29A 109.4 .
C17 C29 H29B 109.4 .
C25 C29 H29B 109.4 .
H29A C29 H29B 108.0 .
O6 C31 C20 107.3(5) .
O6 C31 H31A 110.2 .
C20 C31 H31A 110.2 .
O6 C31 H31B 110.2 .
C20 C31 H31B 110.2 .
H31A C31 H31B 108.5 .
C12 C33 C11 110.1(4) .
C12 C33 C20 112.5(5) .
C11 C33 C20 112.9(4) .
C12 C33 H33A 107.0 .
C11 C33 H33A 107.0 .
C20 C33 H33A 107.0 .
C10 C34 C40 121.2(8) .
C10 C34 H34A 119.4 .
C40 C34 H34A 119.4 .
C15 C35 C18 119.4(7) .
C15 C35 H35A 120.3 .
C18 C35 H35A 120.3 .
O5 C36 O6 121.7(9) .
O5 C36 C10 126.6(6) .
O6 C36 C10 111.7(6) .
C24 C37 C14 107.0(5) .
C24 C37 C20 116.5(5) .
C14 C37 C20 111.4(5) .
C24 C37 H37A 107.2 .
C14 C37 H37A 107.2 .
C20 C37 H37A 107.2 .
C16 C38 C21 110.9(6) .
C16 C38 H38A 124.5 .
C21 C38 H38A 124.5 .
C16 C39 C22 116.9(5) .
C16 C39 C23 111.8(6) .
C22 C39 C23 105.0(6) .
C16 C39 H39A 107.6 .
C22 C39 H39A 107.6 .
C23 C39 H39A 107.6 .
C18 C40 C34 118.7(7) .
C18 C40 H40A 120.6 .
C34 C40 H40A 120.6 .
C22 C42 H42A 109.5 .
C22 C42 H42B 109.5 .
H42A C42 H42B 109.5 .
C22 C42 H42C 109.5 .
H42A C42 H42C 109.5 .
H42B C42 H42C 109.5 .
Cl2A C44A Cl1A 109.0(8) .
Cl2A C44A H44A 109.9 .
Cl1A C44A H44A 109.9 .
Cl2A C44A H44B 109.9 .
Cl1A C44A H44B 109.9 .
H44A C44A H44B 108.3 .
Cl2B C44B Cl1B 108.9(9) .
Cl2B C44B H44C 109.9 .
Cl1B C44B H44C 109.9 .
Cl2B C44B H44D 109.9 .
Cl1B C44B H44D 109.9 .
H44C C44B H44D 108.3 .
Cl2A Cl2A C44A 161.5(7) 2_557
C21 O2 C19 109.8(5) .
C9 O3 H3A 109.5 .
C24 O4 H4A 109.5 .
C36 O6 C31 121.4(6) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C18 1.883(10) .
O11 C17 1.450(8) .
O11 H11A 0.8400 .
C5 C14 1.512(8) .
C5 C12 1.512(10) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C7 C23 1.507(10) .
C7 C9 1.545(8) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C9 O3 1.439(7) .
C9 C14 1.541(10) .
C9 C22 1.553(9) .
C10 C34 1.375(10) .
C10 C15 1.410(10) .
C10 C36 1.484(12) .
C11 C17 1.517(8) .
C11 C33 1.538(7) .
C11 H11B 0.9900 .
C11 H11C 0.9900 .
C12 C33 1.534(7) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C14 C37 1.561(7) .
C14 H14A 1.0000 .
C15 C35 1.361(11) .
C15 H15A 0.9500 .
C16 C38 1.353(11) .
C16 C39 1.478(11) .
C16 C19 1.511(8) .
C17 C29 1.508(9) .
C17 H17A 1.0000 .
C18 C40 1.367(12) .
C18 C35 1.404(9) .
C19 O2 1.434(9) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C31 1.531(7) .
C20 C33 1.554(8) .
C20 C25 1.562(7) .
C20 C37 1.572(10) .
C21 O1 1.180(9) .
C21 O2 1.368(8) .
C21 C38 1.470(11) .
C22 C27 1.541(9) .
C22 C42 1.538(8) .
C22 C39 1.562(10) .
C23 C39 1.583(9) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 O4 1.433(7) .
C24 C27 1.516(11) .
C24 C37 1.526(9) .
C24 H24A 1.0000 .
C25 C29 1.516(7) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C31 O6 1.432(9) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C33 H33A 1.0000 .
C34 C40 1.392(13) .
C34 H34A 0.9500 .
C35 H35A 0.9500 .
C36 O5 1.230(9) .
C36 O6 1.331(7) .
C37 H37A 1.0000 .
C38 H38A 0.9500 .
C39 H39A 1.0000 .
C40 H40A 0.9500 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C44A Cl2A 1.757(10) .
C44A Cl1A 1.775(10) .
C44A H44A 0.9900 .
C44A H44B 0.9900 .
C44B Cl2B 1.763(10) .
C44B Cl1B 1.765(11) .
C44B H44C 0.9900 .
C44B H44D 0.9900 .
Cl2A Cl2A 1.423(9) 2_557
O3 H3A 0.8400 .
O4 H4A 0.8400 .
