#------------------------------------------------------------------------------
#$Date: 2019-04-24 04:47:33 +0300 (Wed, 24 Apr 2019) $
#$Revision: 214745 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/26/7232651.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_7232651
loop_
_publ_author_name
'Itoh, Kennosuke'
'Odate, Fumiya'
'Karikomi, Takuma'
'Obe, Keishi'
'Miyamori, Tsutomu'
'Kamiya, Hideaki'
'Yoza, Kenji'
'Nagai, Kenichiro'
'Fujii, Hideaki'
'Suga, Hiroyuki'
'Tokunaga, Ken'
_publ_section_title
;
 Novel asymmetric photodimerization reaction of coumarin derivatives
 bearing a chiral 2-oxazolidinone auxiliary
;
_journal_issue                   22
_journal_name_full               'RSC Advances'
_journal_page_first              12365
_journal_paper_doi               10.1039/C9RA00822E
_journal_volume                  9
_journal_year                    2019
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C32 H30 N2 O10'
_chemical_formula_sum            'C32 H30 N2 O10'
_chemical_formula_weight         602.60
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc218n11
_audit_update_record
;
2018-12-14 deposited with the CCDC.    2019-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   20.0542(4)
_cell_length_b                   11.4435(2)
_cell_length_c                   12.2782(2)
_cell_measurement_reflns_used    21682
_cell_measurement_temperature    93
_cell_measurement_theta_max      68.21
_cell_measurement_theta_min      3.60
_cell_volume                     2817.73(9)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            31475
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.236
_diffrn_reflns_theta_min         3.600
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1264.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.97
_refine_diff_density_min         -0.46
_refine_ls_abs_structure_details
;
 Flack x determined using 1073 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.12(8)
_refine_ls_extinction_coef       0.0064(14)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1202
_refine_ls_R_factor_gt           0.0891
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1768P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2399
_refine_ls_wR_factor_ref         0.3018
_reflns_number_gt                3488
_reflns_number_total             5177
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c9ra00822e2.cif
_cod_data_source_block           Ken20181211
_cod_original_cell_volume        2817.72(9)
_cod_database_code               7232651
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2+X,1/2-Y,-Z
3 1/2-X,1/2+Y,-Z
4 -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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O 0.5965(3) 0.4448(5) 0.5765(4) 0.0430(14) Uani 1 4 d .
O2 O 0.6693(3) 1.0814(5) 0.1043(5) 0.0464(15) Uani 1 4 d .
O3 O 0.6762(3) 0.5385(5) 0.4048(5) 0.0431(14) Uani 1 4 d .
O4 O 0.6039(3) 0.9578(5) -0.0764(4) 0.0428(14) Uani 1 4 d .
O5 O 0.6103(3) 0.2919(5) 0.4689(5) 0.0492(15) Uani 1 4 d .
O6 O 0.7480(3) 0.4624(5) 0.2830(4) 0.0429(14) Uani 1 4 d .
O7 O 0.5367(3) 0.3658(5) 0.2133(5) 0.0459(15) Uani 1 4 d .
O8 O 0.5386(3) 0.8706(5) 0.2819(5) 0.0471(15) Uani 1 4 d .
O9 O 0.7224(3) 1.0901(6) 0.2652(5) 0.0489(16) Uani 1 4 d .
O35 O 0.6301(3) 0.8210(5) 0.0408(5) 0.0507(16) Uani 1 4 d .
N36 N 0.6317(3) 0.9791(6) 0.2570(5) 0.0398(16) Uani 1 4 d .
N37 N 0.6389(3) 0.4296(7) 0.2557(5) 0.0443(18) Uani 1 4 d .
C3 C 0.6736(4) 1.0525(8) 0.1980(7) 0.0412(19) Uani 1 4 d .
C4 C 0.5983(4) 0.9087(7) 0.0247(7) 0.0394(18) Uani 1 4 d .
C5 C 0.5470(4) 0.4485(7) 0.3925(6) 0.0346(17) Uani 1 4 d .
C6 C 0.5418(4) 1.1344(8) -0.0212(7) 0.0421(19) Uani 1 4 d .
C7 C 0.5794(4) 1.0713(7) -0.0973(7) 0.0415(19) Uani 1 4 d .
C8 C 0.5824(4) 0.5625(8) 0.5906(7) 0.0410(19) Uani 1 4 d .
C9 C 0.5489(4) 0.9573(7) 0.1036(6) 0.0369(18) Uani 1 4 d .
C10 C 0.5724(4) 0.4123(8) 0.2815(7) 0.0424(19) Uani 1 4 d .
C11 C 0.6858(4) 0.4825(8) 0.3224(6) 0.0411(19) Uani 1 4 d .
C12 C 0.5878(4) 0.3908(8) 0.4797(7) 0.0412(19) Uani 1 4 d .
C13 C 0.5244(4) 1.2493(7) -0.0506(7) 0.044(2) Uani 1 4 d .
C14 C 0.6861(4) 0.8301(7) 0.3753(7) 0.0407(19) Uani 1 4 d .
C15 C 0.5986(5) 1.1167(8) -0.1967(7) 0.048(2) Uani 1 4 d .
C16 C 0.5246(4) 1.0875(7) 0.0875(7) 0.0378(18) Uani 1 4 d .
C17 C 0.5519(4) 0.6301(7) 0.5125(7) 0.0395(19) Uani 1 4 d .
C18 C 0.6030(4) 0.6080(8) 0.6893(7) 0.048(2) Uani 1 4 d .
C19 C 0.5723(4) 0.9319(8) 0.2203(7) 0.043(2) Uani 1 4 d .
C20 C 0.5797(5) 1.2292(9) -0.2237(8) 0.057(3) Uani 1 4 d .
C21 C 0.5934(5) 0.7274(9) 0.7125(8) 0.051(2) Uani 1 4 d .
C22 C 0.5418(4) 0.7491(7) 0.5370(7) 0.0414(19) Uani 1 4 d .
C23 C 0.7086(4) 1.0532(8) 0.3765(7) 0.044(2) Uani 1 4 d .
C24 C 0.6705(4) 0.3824(9) 0.1573(7) 0.048(2) Uani 1 4 d .
C25 C 0.7381(4) 0.8039(8) 0.2882(8) 0.048(2) Uani 1 4 d .
C26 C 0.5426(4) 1.2974(8) -0.1498(7) 0.047(2) Uani 1 4 d .
C27 C 0.6586(4) 0.9529(8) 0.3657(7) 0.0418(19) Uani 1 4 d .
C28 C 0.5620(4) 0.7955(9) 0.6351(7) 0.051(2) Uani 1 4 d .
C29 C 0.7429(4) 0.3770(9) 0.1948(7) 0.048(2) Uani 1 4 d .
C30 C 0.7146(5) 0.8114(9) 0.4894(7) 0.051(2) Uani 1 4 d .
C31 C 0.6916(5) 0.3955(13) -0.0406(8) 0.077(4) Uani 1 4 d .
C32 C 0.6600(5) 0.4553(12) 0.0569(8) 0.066(3) Uani 1 4 d .
C33 C 0.6822(8) 0.5720(13) 0.0670(11) 0.103(5) Uani 1 4 d .
C38 C 0.5313(4) 0.5809(7) 0.4058(6) 0.0386(18) Uani 1 4 d .
H13 H 0.49937 1.29529 -0.00083 0.0528 Uiso 1 4 calc R
H14 H 0.64831 0.77418 0.36534 0.0488 Uiso 1 4 calc R
H15 H 0.62437 1.07126 -0.24588 0.0570 Uiso 1 4 calc R
H16 H 0.53944 1.14007 0.14786 0.0454 Uiso 1 4 calc R
H18 H 0.6237 0.55876 0.74153 0.0571 Uiso 1 4 calc R
H20 H 0.59176 1.26071 -0.29251 0.0686 Uiso 1 4 calc R
H21 H 0.60806 0.76004 0.77949 0.0617 Uiso 1 4 calc R
H22 H 0.52081 0.79821 0.48492 0.0496 Uiso 1 4 calc R
H23A H 0.68921 1.11821 0.41924 0.0522 Uiso 1 4 calc R
H23B H 0.74984 1.02622 0.41289 0.0522 Uiso 1 4 calc R
H24 H 0.65379 0.30132 0.14392 0.0581 Uiso 1 4 calc R
H25A H 0.75458 0.72388 0.29738 0.0578 Uiso 1 4 calc R
H25B H 0.71785 0.8121 0.21596 0.0578 Uiso 1 4 calc R
H25C H 0.77533 0.85889 0.29517 0.0578 Uiso 1 4 calc R
H26 H 0.53022 1.37519 -0.16776 0.0569 Uiso 1 4 calc R
H27 H 0.62243 0.96355 0.42085 0.0502 Uiso 1 4 calc R
H28 H 0.55418 0.87589 0.64986 0.0610 Uiso 1 4 calc R
H29A H 0.75413 0.29775 0.2213 0.0571 Uiso 1 4 calc R
H29B H 0.7734 0.39753 0.1344 0.0571 Uiso 1 4 calc R
H30A H 0.7324 0.7319 0.49534 0.0608 Uiso 1 4 calc R
H30B H 0.75049 0.86788 0.50259 0.0608 Uiso 1 4 calc R
H30C H 0.67929 0.82255 0.54358 0.0608 Uiso 1 4 calc R
H31A H 0.67535 0.31489 -0.04547 0.0921 Uiso 1 4 calc R
H31B H 0.67977 0.43783 -0.10717 0.0921 Uiso 1 4 calc R
H31C H 0.74022 0.39506 -0.03199 0.0921 Uiso 1 4 calc R
H32 H 0.61083 0.45814 0.04326 0.0798 Uiso 1 4 calc R
H33A H 0.6737 0.61395 -0.00125 0.1232 Uiso 1 4 calc R
H33B H 0.65815 0.61041 0.12654 0.1232 Uiso 1 4 calc R
H33C H 0.73011 0.57269 0.08254 0.1232 Uiso 1 4 calc R
H38 H 0.54868 0.62811 0.34344 0.0463 Uiso 1 4 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 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(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
C8 O1 C12 121.9(6) yes . .
C4 O4 C7 120.9(6) yes . .
C11 O6 C29 108.2(6) yes . .
C3 O9 C23 110.0(6) yes . .
C3 N36 C19 125.9(7) yes . .
C3 N36 C27 112.0(6) yes . .
C19 N36 C27 122.1(7) yes . .
C10 N37 C11 125.5(7) yes . .
C10 N37 C24 123.5(7) yes . .
C11 N37 C24 110.7(7) yes . .
O2 C3 O9 123.3(7) yes . .
O2 C3 N36 128.5(7) yes . .
O9 C3 N36 108.2(7) yes . .
O4 C4 O35 116.6(7) yes . .
O4 C4 C9 119.4(7) yes . .
O35 C4 C9 123.7(7) yes . .
C10 C5 C12 109.8(6) yes . .
C10 C5 C38 115.4(6) yes . .
C10 C5 C38 111.2(6) yes . 4_665
C12 C5 C38 117.6(6) yes . .
C12 C5 C38 111.5(6) yes . 4_665
C38 C5 C38 89.7(6) yes . 4_665
C7 C6 C13 116.4(8) yes . .
C7 C6 C16 122.6(8) yes . .
C13 C6 C16 120.8(7) yes . .
O4 C7 C6 122.7(7) yes . .
O4 C7 C15 114.2(7) yes . .
C6 C7 C15 123.0(8) yes . .
O1 C8 C17 123.3(7) yes . .
O1 C8 C18 114.5(7) yes . .
C17 C8 C18 122.1(8) yes . .
C4 C9 C16 118.4(6) yes . .
C4 C9 C16 114.7(6) yes . 4_675
C4 C9 C19 109.4(6) yes . .
C16 C9 C16 90.1(6) yes . 4_675
C16 C9 C19 113.0(7) yes . .
C16 C9 C19 110.0(6) yes 4_675 .
O7 C10 N37 118.0(8) yes . .
O7 C10 C5 122.6(7) yes . .
N37 C10 C5 119.4(7) yes . .
O3 C11 O6 122.2(7) yes . .
O3 C11 N37 127.9(7) yes . .
O6 C11 N37 109.9(7) yes . .
O1 C12 O5 118.1(7) yes . .
O1 C12 C5 119.8(7) yes . .
O5 C12 C5 122.0(8) yes . .
C6 C13 C26 122.1(8) yes . .
C25 C14 C27 112.1(7) yes . .
C25 C14 C30 111.1(7) yes . .
C27 C14 C30 109.7(7) yes . .
C7 C15 C20 119.1(8) yes . .
C6 C16 C9 112.5(7) yes . .
C6 C16 C9 116.8(7) yes . 4_675
C9 C16 C9 88.0(6) yes . 4_675
C8 C17 C22 117.2(7) yes . .
C8 C17 C38 121.8(7) yes . .
C22 C17 C38 121.0(7) yes . .
C8 C18 C21 120.2(8) yes . .
O8 C19 N36 119.7(7) yes . .
O8 C19 C9 120.8(7) yes . .
N36 C19 C9 119.5(7) yes . .
C15 C20 C26 120.4(9) yes . .
C18 C21 C28 118.1(8) yes . .
C17 C22 C28 121.2(8) yes . .
O9 C23 C27 105.1(6) yes . .
N37 C24 C29 100.3(7) yes . .
N37 C24 C32 114.1(8) yes . .
C29 C24 C32 113.8(8) yes . .
C13 C26 C20 119.0(8) yes . .
N36 C27 C14 113.2(7) yes . .
N36 C27 C23 99.5(6) yes . .
C14 C27 C23 116.8(7) yes . .
C21 C28 C22 121.2(9) yes . .
O6 C29 C24 105.3(7) yes . .
C24 C32 C31 109.7(10) yes . .
C24 C32 C33 114.1(10) yes . .
C31 C32 C33 111.3(11) yes . .
C5 C38 C5 89.0(6) yes . 4_665
C5 C38 C17 113.9(6) yes . .
C5 C38 C17 116.1(6) yes 4_665 .
C6 C13 H13 118.948 no . .
C26 C13 H13 118.948 no . .
C25 C14 H14 107.884 no . .
C27 C14 H14 107.884 no . .
C30 C14 H14 107.880 no . .
C7 C15 H15 120.454 no . .
C20 C15 H15 120.461 no . .
C6 C16 H16 112.437 no . .
C9 C16 H16 112.449 no . .
C9 C16 H16 112.438 no 4_675 .
C8 C18 H18 119.907 no . .
C21 C18 H18 119.903 no . .
C15 C20 H20 119.791 no . .
C26 C20 H20 119.797 no . .
C18 C21 H21 120.957 no . .
C28 C21 H21 120.966 no . .
C17 C22 H22 119.407 no . .
C28 C22 H22 119.400 no . .
O9 C23 H23A 110.717 no . .
O9 C23 H23B 110.710 no . .
C27 C23 H23A 110.718 no . .
C27 C23 H23B 110.714 no . .
H23A C23 H23B 108.815 no . .
N37 C24 H24 109.405 no . .
C29 C24 H24 109.412 no . .
C32 C24 H24 109.410 no . .
C14 C25 H25A 109.475 no . .
C14 C25 H25B 109.461 no . .
C14 C25 H25C 109.475 no . .
H25A C25 H25B 109.476 no . .
H25A C25 H25C 109.464 no . .
H25B C25 H25C 109.476 no . .
C13 C26 H26 120.500 no . .
C20 C26 H26 120.499 no . .
N36 C27 H27 108.936 no . .
C14 C27 H27 108.943 no . .
C23 C27 H27 108.938 no . .
C21 C28 H28 119.415 no . .
C22 C28 H28 119.417 no . .
O6 C29 H29A 110.680 no . .
O6 C29 H29B 110.683 no . .
C24 C29 H29A 110.682 no . .
C24 C29 H29B 110.687 no . .
H29A C29 H29B 108.795 no . .
C14 C30 H30A 109.474 no . .
C14 C30 H30B 109.476 no . .
C14 C30 H30C 109.475 no . .
H30A C30 H30B 109.456 no . .
H30A C30 H30C 109.476 no . .
H30B C30 H30C 109.471 no . .
C32 C31 H31A 109.474 no . .
C32 C31 H31B 109.465 no . .
C32 C31 H31C 109.465 no . .
H31A C31 H31B 109.477 no . .
H31A C31 H31C 109.477 no . .
H31B C31 H31C 109.469 no . .
C24 C32 H32 107.129 no . .
C31 C32 H32 107.125 no . .
C33 C32 H32 107.134 no . .
C32 C33 H33A 109.465 no . .
C32 C33 H33B 109.469 no . .
C32 C33 H33C 109.478 no . .
H33A C33 H33B 109.462 no . .
H33A C33 H33C 109.482 no . .
H33B C33 H33C 109.472 no . .
C5 C38 H38 111.985 no . .
C5 C38 H38 111.981 no 4_665 .
C17 C38 H38 111.989 no . .
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
O1 C8 1.387(10) yes .
O1 C12 1.351(10) yes .
O2 C3 1.201(10) yes .
O3 C11 1.214(10) yes .
O4 C4 1.368(10) yes .
O4 C7 1.412(10) yes .
O5 C12 1.225(10) yes .
O6 C11 1.357(10) yes .
O6 C29 1.462(11) yes .
O7 C10 1.223(10) yes .
O8 C19 1.233(10) yes .
O9 C3 1.351(10) yes .
O9 C23 1.457(10) yes .
O35 C4 1.205(10) yes .
N36 C3 1.390(11) yes .
N36 C19 1.384(11) yes .
N36 C27 1.470(10) yes .
N37 C10 1.385(11) yes .
N37 C11 1.386(11) yes .
N37 C24 1.468(11) yes .
C4 C9 1.493(11) yes .
C5 C10 1.513(11) yes .
C5 C12 1.501(11) yes .
C5 C38 1.557(11) yes .
C5 C38 1.614(11) yes 4_665
C6 C7 1.402(12) yes .
C6 C13 1.406(12) yes .
C6 C16 1.479(12) yes .
C7 C15 1.382(12) yes .
C8 C17 1.377(12) yes .
C8 C18 1.381(12) yes .
C9 C16 1.581(11) yes .
C9 C16 1.574(11) yes 4_675
C9 C19 1.536(11) yes .
C13 C26 1.386(12) yes .
C14 C25 1.523(12) yes .
C14 C27 1.515(12) yes .
C14 C30 1.528(12) yes .
C15 C20 1.382(14) yes .
C17 C22 1.410(11) yes .
C17 C38 1.483(11) yes .
C18 C21 1.408(14) yes .
C20 C26 1.409(14) yes .
C21 C28 1.381(13) yes .
C22 C28 1.378(12) yes .
C23 C27 1.529(12) yes .
C24 C29 1.523(12) yes .
C24 C32 1.504(14) yes .
C31 C32 1.518(15) yes .
C32 C33 1.41(2) yes .
C13 H13 0.950 no .
C14 H14 1.000 no .
C15 H15 0.950 no .
C16 H16 1.000 no .
C18 H18 0.950 no .
C20 H20 0.950 no .
C21 H21 0.950 no .
C22 H22 0.950 no .
C23 H23A 0.990 no .
C23 H23B 0.990 no .
C24 H24 1.000 no .
C25 H25A 0.980 no .
C25 H25B 0.980 no .
C25 H25C 0.980 no .
C26 H26 0.950 no .
C27 H27 1.000 no .
C28 H28 0.950 no .
C29 H29A 0.990 no .
C29 H29B 0.990 no .
C30 H30A 0.980 no .
C30 H30B 0.980 no .
C30 H30C 0.980 no .
C31 H31A 0.980 no .
C31 H31B 0.980 no .
C31 H31C 0.980 no .
C32 H32 1.000 no .
C33 H33A 0.980 no .
C33 H33B 0.980 no .
C33 H33C 0.980 no .
C38 H38 1.000 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
O1 O3 2.854(8) no .
O1 C8 3.594(10) no 4_665
O1 C17 3.194(10) no 4_665
O1 C22 3.585(10) no 4_665
O1 C38 2.921(10) no .
O1 C38 3.323(10) no 4_665
O2 O4 2.940(8) no .
O2 O35 3.179(9) no .
O2 C4 2.625(10) no .
O2 C6 3.048(10) no .
O2 C7 3.065(10) no .
O2 C9 2.801(10) no .
O2 C16 2.911(9) no .
O2 C19 2.957(10) no .
O2 C23 3.449(10) no .
O2 C27 3.537(10) no .
O3 O5 3.214(8) no .
O3 C5 2.792(9) no .
O3 C8 2.968(10) no .
O3 C10 2.951(10) no .
O3 C12 2.617(10) no .
O3 C17 3.010(10) no .
O3 C24 3.527(10) no .
O3 C29 3.443(10) no .
O3 C38 2.946(10) no .
O4 C6 3.179(10) no 4_675
O4 C13 3.511(10) no 4_675
O4 C16 2.964(10) no .
O4 C16 3.310(9) no 4_675
O5 O7 3.569(8) no .
O5 N37 3.109(9) no .
O5 C8 3.483(10) no .
O5 C10 2.787(11) no .
O5 C11 3.207(10) no .
O5 C17 3.414(10) no 4_665
O5 C22 3.198(10) no 4_665
O5 C38 3.282(10) no 4_665
O6 C10 3.568(10) no .
O6 C32 3.291(11) no .
O6 C33 3.217(15) no .
O7 O7 3.406(8) no 4_665
O7 C5 3.489(9) no 4_665
O7 C10 3.455(10) no 4_665
O7 C11 3.537(10) no .
O7 C12 3.439(10) no .
O7 C24 2.776(10) no .
O7 C32 3.293(12) no .
O7 C38 3.415(10) no .
O7 C38 2.796(10) no 4_665
O8 O8 3.342(8) no 4_675
O8 O35 3.528(9) no .
O8 C3 3.567(10) no .
O8 C4 3.405(10) no .
O8 C9 3.428(10) no 4_675
O8 C14 3.207(10) no .
O8 C16 3.456(10) no .
O8 C16 2.745(10) no 4_675
O8 C19 3.260(10) no 4_675
O8 C27 2.782(10) no .
O9 C14 3.349(10) no .
O9 C19 3.556(10) no .
O9 C25 3.302(11) no .
O35 N36 3.212(9) no .
O35 C3 3.392(11) no .
O35 C6 3.566(10) no 4_675
O35 C7 3.480(10) no .
O35 C13 3.391(10) no 4_675
O35 C16 3.323(10) no 4_675
O35 C19 2.794(11) no .
N36 C4 3.039(10) no .
N36 C16 3.239(10) no .
N36 C25 2.953(11) no .
N37 C12 2.969(11) no .
N37 C33 2.963(16) no .
N37 C38 3.324(11) no .
C3 C4 3.085(12) no .
C3 C9 2.963(11) no .
C3 C14 3.359(12) no .
C3 C16 3.306(11) no .
C3 C25 3.316(13) no .
C4 C6 2.877(12) no .
C4 C6 2.907(12) no 4_675
C4 C9 3.465(11) no 4_675
C4 C13 3.190(11) no 4_675
C5 C8 2.850(11) no .
C5 C8 3.560(11) no 4_665
C5 C10 3.182(11) no 4_665
C5 C11 2.940(11) no .
C5 C12 3.440(11) no 4_665
C5 C22 3.381(11) no 4_665
C6 C6 3.503(12) no 4_675
C6 C7 3.509(12) no 4_675
C6 C16 3.163(12) no 4_675
C6 C20 2.817(13) no .
C7 C7 3.577(12) no 4_675
C7 C9 2.856(11) no .
C7 C9 3.579(11) no 4_675
C7 C16 3.577(11) no 4_675
C7 C26 2.767(12) no .
C8 C28 2.753(13) no .
C9 C13 3.366(11) no 4_675
C9 C19 3.094(11) no 4_675
C10 C10 3.529(12) no 4_665
C10 C32 3.306(13) no .
C11 C12 2.949(12) no .
C11 C32 3.315(13) no .
C11 C33 3.300(16) no .
C11 C38 3.453(11) no .
C12 C17 2.860(12) no .
C12 C17 2.839(11) no 4_665
C12 C18 3.591(12) no .
C12 C22 3.132(12) no 4_665
C13 C15 2.781(12) no .
C14 C19 3.192(12) no .
C17 C21 2.823(12) no .
C17 C38 3.213(11) no 4_665
C18 C22 2.758(12) no .
C19 C19 3.293(12) no 4_675
C23 C25 3.108(13) no .
C23 C30 3.097(13) no .
C29 C31 3.075(13) no .
C29 C33 2.987(17) no .
O1 C20 3.495(11) no 1_546
O2 C24 3.506(12) no 1_565
O2 C31 3.593(13) no 3_655
O3 C14 3.362(10) no .
O3 C23 3.547(10) no 3_646
O3 C25 3.580(11) no .
O3 C30 3.381(12) no .
O4 C29 3.523(10) no 3_655
O5 C23 3.555(11) no 1_545
O5 C30 3.556(11) no 3_646
O6 C30 3.369(11) no 3_646
O7 O8 3.211(8) no 4_665
O7 C13 3.513(10) no 1_545
O7 C16 3.548(10) no 1_545
O8 O7 3.211(8) no 4_665
O8 C22 3.428(10) no .
O9 C18 3.551(10) no 3_656
O9 C29 3.420(12) no 1_565
O35 C33 3.052(16) no .
C13 O7 3.513(10) no 1_565
C14 O3 3.362(10) no .
C16 O7 3.548(10) no 1_565
C18 O9 3.551(10) no 3_646
C20 O1 3.495(11) no 1_564
C20 C21 3.592(14) no 4_674
C20 C28 3.340(13) no 4_674
C21 C20 3.592(14) no 4_676
C21 C26 3.220(13) no 4_676
C22 O8 3.428(10) no .
C22 C30 3.586(12) no .
C23 O3 3.547(10) no 3_656
C23 O5 3.555(11) no 1_565
C24 O2 3.506(12) no 1_545
C25 O3 3.580(11) no .
C25 C31 3.511(14) no 3_655
C26 C21 3.220(13) no 4_674
C26 C28 3.535(13) no 4_674
C26 C31 3.463(14) no 1_565
C28 C20 3.340(13) no 4_676
C28 C26 3.535(13) no 4_676
C28 C30 3.550(13) no .
C29 O4 3.523(10) no 3_645
C29 O9 3.420(12) no 1_545
C30 O3 3.381(12) no .
C30 O5 3.556(11) no 3_656
C30 O6 3.369(11) no 3_656
C30 C22 3.586(12) no .
C30 C28 3.550(13) no .
C31 O2 3.593(13) no 3_645
C31 C25 3.511(14) no 3_645
C31 C26 3.463(14) no 1_545
C33 O35 3.052(16) no .
O1 H18 2.4705 no .
O2 H16 2.7428 no .
O2 H25B 3.5105 no .
O3 H33B 3.5328 no .
O3 H38 2.8554 no .
O4 H15 2.4867 no .
O5 H22 2.8304 no 4_665
O6 H24 3.1441 no .
O6 H33B 3.1312 no .
O6 H33C 2.7892 no .
O7 H24 2.6041 no .
O7 H32 2.7719 no .
O7 H38 3.4088 no .
O7 H38 2.3435 no 4_665
O8 H14 2.6662 no .
O8 H16 3.4955 no .
O8 H16 2.2740 no 4_675
O8 H27 2.6212 no .
O9 H25B 3.2395 no .
O9 H25C 2.8742 no .
O9 H27 3.1261 no .
O35 H13 2.9618 no 4_675
O35 H25B 2.7808 no .
N36 H14 2.7169 no .
N36 H16 2.9348 no .
N36 H23A 2.7981 no .
N36 H23B 3.0925 no .
N36 H25B 2.6248 no .
N36 H25C 3.2257 no .
N37 H29A 2.7925 no .
N37 H29B 3.1033 no .
N37 H32 2.6881 no .
N37 H33B 2.6350 no .
N37 H33C 3.2476 no .
N37 H38 3.0970 no .
C3 H16 2.9359 no .
C3 H23A 2.8355 no .
C3 H23B 3.0641 no .
C3 H25B 2.8993 no .
C3 H25C 3.2398 no .
C3 H27 3.0941 no .
C4 H13 3.0631 no 4_675
C4 H16 3.2701 no .
C4 H16 3.1983 no 4_675
C4 H25B 3.5332 no .
C5 H22 3.3326 no 4_665
C6 H15 3.2978 no .
C6 H26 3.2986 no .
C7 H13 3.2482 no .
C7 H16 3.2131 no .
C7 H20 3.2413 no .
C8 H21 3.2791 no .
C8 H22 3.2386 no .
C8 H38 3.1989 no .
C9 H13 3.3072 no 4_675
C10 H24 2.6704 no .
C10 H32 3.0699 no .
C10 H33B 3.4228 no .
C10 H38 2.6273 no .
C10 H38 2.5861 no 4_665
C11 H24 3.0840 no .
C11 H29A 2.8081 no .
C11 H29B 3.0590 no .
C11 H33B 2.8695 no .
C11 H33C 3.2447 no .
C11 H38 3.2261 no .
C12 H22 3.0694 no 4_665
C12 H38 3.2849 no .
C12 H38 3.2145 no 4_665
C13 H16 2.7550 no .
C13 H20 3.2658 no .
C14 H23A 3.3417 no .
C14 H23B 2.6235 no .
C15 H26 3.2794 no .
C16 H13 2.6614 no .
C16 H16 2.9972 no 4_675
C17 H18 3.2637 no .
C17 H28 3.2805 no .
C18 H28 3.2537 no .
C19 H14 2.9580 no .
C19 H16 2.6272 no .
C19 H16 2.5480 no 4_675
C19 H25B 3.2248 no .
C19 H27 2.6840 no .
C20 H13 3.2641 no .
C21 H22 3.2532 no .
C22 H21 3.2625 no .
C22 H38 2.7539 no .
C23 H14 3.4161 no .
C23 H25B 3.3955 no .
C23 H25C 2.7807 no .
C23 H30B 2.7567 no .
C23 H30C 3.3936 no .
C24 H31A 2.6089 no .
C24 H31B 3.3143 no .
C24 H31C 2.7163 no .
C24 H33A 3.2892 no .
C24 H33B 2.6485 no .
C24 H33C 2.6485 no .
C25 H23B 2.9786 no .
C25 H27 3.3723 no .
C25 H30A 2.6760 no .
C25 H30B 2.7436 no .
C25 H30C 3.3570 no .
C26 H15 3.2829 no .
C27 H25A 3.3579 no .
C27 H25B 2.7177 no .
C27 H25C 2.7179 no .
C27 H30A 3.3348 no .
C27 H30B 2.6776 no .
C27 H30C 2.6775 no .
C28 H18 3.2526 no .
C29 H31A 3.3231 no .
C29 H31C 2.7928 no .
C29 H32 3.3668 no .
C29 H33B 3.2743 no .
C29 H33C 2.6417 no .
C30 H23B 2.7246 no .
C30 H25A 2.6845 no .
C30 H25B 3.3585 no .
C30 H25C 2.7325 no .
C30 H27 2.6755 no .
C31 H24 2.6206 no .
C31 H29B 2.7028 no .
C31 H33A 2.5717 no .
C31 H33B 3.2728 no .
C31 H33C 2.6445 no .
C32 H29A 3.3000 no .
C32 H29B 2.5529 no .
C33 H24 3.2886 no .
C33 H29B 2.8319 no .
C33 H31A 3.2533 no .
C33 H31B 2.6329 no .
C33 H31C 2.6329 no .
C38 H22 2.6775 no .
C38 H38 2.9801 no 4_665
H13 H16 2.6709 no .
H13 H26 2.3280 no .
H14 H23B 3.5784 no .
H14 H25A 2.3600 no .
H14 H25B 2.3446 no .
H14 H25C 2.8584 no .
H14 H27 2.3302 no .
H14 H30A 2.3718 no .
H14 H30B 2.8616 no .
H14 H30C 2.3413 no .
H15 H20 2.3357 no .
H16 H16 3.5748 no 4_675
H18 H21 2.3709 no .
H20 H26 2.3634 no .
H21 H28 2.3363 no .
H22 H28 2.3107 no .
H22 H38 2.6681 no .
H23A H27 2.2195 no .
H23A H30B 3.2808 no .
H23B H25B 3.5017 no .
H23B H25C 2.4530 no .
H23B H27 2.6556 no .
H23B H30A 3.5342 no .
H23B H30B 2.1205 no .
H23B H30C 3.1637 no .
H24 H29A 2.2256 no .
H24 H29B 2.6419 no .
H24 H31A 2.3703 no .
H24 H31B 3.4952 no .
H24 H31C 2.9698 no .
H24 H32 2.3431 no .
H24 H33B 3.5446 no .
H24 H33C 3.5432 no .
H25A H30A 2.4727 no .
H25A H30B 3.0117 no .
H25A H30C 3.5627 no .
H25B H30A 3.5629 no .
H25C H30A 2.9822 no .
H25C H30B 2.5970 no .
H27 H30A 3.5675 no .
H27 H30B 2.9667 no .
H27 H30C 2.4848 no .
H29A H31C 3.3150 no .
H29B H31A 3.1045 no .
H29B H31B 3.5406 no .
H29B H31C 2.1488 no .
H29B H32 3.5160 no .
H29B H33A 3.5924 no .
H29B H33B 3.3594 no .
H29B H33C 2.2753 no .
H31A H32 2.3555 no .
H31A H33A 3.4652 no .
H31A H33C 3.5185 no .
H31B H32 2.3188 no .
H31B H33A 2.4017 no .
H31B H33B 3.5103 no .
H31B H33C 2.9709 no .
H31C H32 2.8474 no .
H31C H33A 2.8629 no .
H31C H33B 3.5455 no .
H31C H33C 2.4800 no .
H32 H33A 2.2511 no .
H32 H33B 2.2321 no .
H32 H33C 2.7700 no .
H33B H38 3.4573 no .
H38 H38 3.5227 no 4_665
O1 H20 2.6519 no 1_546
O1 H23B 3.2220 no 3_646
O1 H25C 3.1709 no 3_646
O1 H26 3.5013 no 1_546
O1 H30B 3.3367 no 3_646
O2 H24 2.5824 no 1_565
O2 H29A 3.3299 no 1_565
O2 H31A 3.2457 no 1_565
O2 H31B 3.4435 no 3_655
O2 H31C 2.9366 no 3_655
O2 H33A 3.4129 no 3_655
O2 H33C 3.0556 no 3_655
O3 H14 2.7963 no .
O3 H23A 3.5762 no 3_646
O3 H23B 2.6894 no 3_646
O3 H25A 2.9518 no .
O3 H30A 2.7212 no .
O3 H30B 2.6963 no 3_646
O4 H21 2.8733 no 1_554
O4 H29B 2.6528 no 3_655
O4 H31C 3.4729 no 3_655
O4 H33C 3.5801 no 3_655
O5 H20 2.9748 no 1_546
O5 H23A 2.6132 no 1_545
O5 H30A 3.2590 no 3_646
O5 H30B 2.9457 no 3_646
O6 H15 2.8829 no 3_645
O6 H25A 2.9999 no .
O6 H30B 2.8462 no 3_646
O6 H30C 3.0368 no 3_646
O7 H13 2.8504 no 1_545
O7 H16 2.7060 no 1_545
O8 H22 2.6511 no .
O8 H38 2.8828 no .
O9 H18 3.1074 no 3_656
O9 H24 3.1551 no 1_565
O9 H29A 2.5181 no 1_565
O9 H30A 3.4783 no 3_656
O9 H31B 3.2629 no 3_655
O35 H21 3.3132 no 1_554
O35 H29B 3.0235 no 3_655
O35 H31C 2.7377 no 3_655
O35 H33A 2.5782 no .
O35 H33B 2.6895 no .
O35 H33C 3.5160 no .
C3 H24 2.9504 no 1_565
C3 H29A 3.2506 no 1_565
C3 H31B 3.4083 no 3_655
C3 H31C 3.2236 no 3_655
C4 H21 3.4633 no 1_554
C4 H29B 3.2328 no 3_655
C4 H31C 3.2431 no 3_655
C6 H24 3.5786 no 1_565
C6 H31A 3.3956 no 1_565
C7 H29B 3.5885 no 3_655
C7 H31A 3.4473 no 1_565
C8 H23B 3.3893 no 3_646
C10 H16 3.5825 no 1_545
C11 H14 3.4623 no .
C11 H23B 3.5328 no 3_646
C11 H25A 3.1030 no .
C11 H30B 2.8229 no 3_646
C12 H20 3.1691 no 1_546
C12 H30B 3.2616 no 3_646
C13 H21 3.3790 no 4_674
C13 H24 3.5769 no 1_565
C13 H31A 3.1200 no 1_565
C13 H32 3.1698 no 1_565
C14 H22 3.5967 no .
C15 H25A 3.4215 no 3_655
C15 H28 3.4544 no 1_554
C15 H28 3.5967 no 4_674
C15 H31A 3.3114 no 1_565
C17 H14 3.1183 no .
C17 H30C 3.3953 no .
C18 H23B 3.3405 no 3_646
C18 H26 3.5090 no 1_546
C18 H26 3.2026 no 4_676
C18 H30C 3.4007 no .
C18 H31B 3.5231 no 1_556
C20 H25A 3.4456 no 3_655
C20 H25C 3.3808 no 3_655
C20 H28 3.3255 no 4_674
C20 H31A 3.0716 no 1_565
C20 H31B 3.4321 no 1_565
C21 H26 3.1118 no 4_676
C21 H29A 3.2650 no 3_656
C21 H30C 2.9080 no .
C22 H14 3.0139 no .
C22 H20 3.4019 no 4_676
C22 H27 3.2661 no .
C22 H30C 2.8829 no .
C23 H29A 3.5074 no 1_565
C23 H30A 2.8395 no 3_656
C25 H20 3.4478 no 3_645
C25 H31A 3.4510 no 3_655
C25 H31B 3.1624 no 3_655
C25 H31C 3.3425 no 3_655
C25 H33B 3.3784 no .
C26 H21 3.2109 no 4_674
C26 H31A 2.9618 no 1_565
C26 H31B 3.2292 no 1_565
C26 H32 3.2983 no 1_565
C27 H22 3.5933 no .
C28 H20 3.2729 no 4_676
C28 H27 3.4768 no .
C28 H30C 2.6253 no .
C29 H15 3.5244 no 3_645
C29 H21 3.2908 no 3_646
C30 H23A 3.1409 no 3_646
C30 H23B 3.5494 no 3_646
C31 H18 3.5364 no 1_554
C31 H25B 2.9737 no 3_645
C31 H25C 3.2228 no 3_645
C33 H25B 3.3771 no .
C38 H14 3.2627 no .
H13 O7 2.8504 no 1_565
H13 H21 3.5097 no 4_674
H13 H24 3.5712 no 1_565
H13 H31A 3.5785 no 1_565
H13 H32 2.9601 no 1_565
H14 O3 2.7963 no .
H14 C11 3.4623 no .
H14 C17 3.1183 no .
H14 C22 3.0139 no .
H14 C38 3.2627 no .
H14 H22 2.9613 no .
H14 H33B 3.4854 no .
H14 H38 2.6189 no .
H15 O6 2.8829 no 3_655
H15 C29 3.5244 no 3_655
H15 H21 3.5900 no 1_554
H15 H25A 3.0567 no 3_655
H15 H28 2.9357 no 1_554
H15 H29B 3.1669 no 3_655
H15 H33C 3.5410 no 3_655
H16 O7 2.7060 no 1_565
H16 C10 3.5825 no 1_565
H16 H24 2.9438 no 1_565
H18 O9 3.1074 no 3_646
H18 C31 3.5364 no 1_556
H18 H20 3.4954 no 1_546
H18 H23B 3.1883 no 3_646
H18 H25C 3.0878 no 3_646
H18 H26 3.0278 no 1_546
H18 H26 3.3675 no 4_676
H18 H31B 2.5750 no 1_556
H18 H33A 3.3732 no 1_556
H20 O1 2.6519 no 1_564
H20 O5 2.9748 no 1_564
H20 C12 3.1691 no 1_564
H20 C22 3.4019 no 4_674
H20 C25 3.4478 no 3_655
H20 C28 3.2729 no 4_674
H20 H18 3.4954 no 1_564
H20 H25A 3.1108 no 3_655
H20 H25C 2.8927 no 3_655
H20 H28 3.3926 no 4_674
H20 H31A 3.5206 no 1_565
H20 H31B 3.5216 no 1_565
H21 O4 2.8733 no 1_556
H21 O35 3.3132 no 1_556
H21 C4 3.4633 no 1_556
H21 C13 3.3790 no 4_676
H21 C26 3.2109 no 4_676
H21 C29 3.2908 no 3_656
H21 H13 3.5097 no 4_676
H21 H15 3.5900 no 1_556
H21 H26 3.2410 no 4_676
H21 H29A 2.7972 no 3_656
H21 H29B 3.0405 no 3_656
H21 H30C 3.3079 no .
H21 H33A 3.4315 no 1_556
H22 O8 2.6511 no .
H22 C14 3.5967 no .
H22 C27 3.5933 no .
H22 H14 2.9613 no .
H22 H27 2.8900 no .
H22 H30C 3.2707 no .
H23A O3 3.5762 no 3_656
H23A O5 2.6132 no 1_565
H23A C30 3.1409 no 3_656
H23A H29A 3.4384 no 1_565
H23A H30A 2.2943 no 3_656
H23A H30B 3.2475 no 3_656
H23A H30C 3.5540 no 3_656
H23B O1 3.2220 no 3_656
H23B O3 2.6894 no 3_656
H23B C8 3.3893 no 3_656
H23B C11 3.5328 no 3_656
H23B C18 3.3405 no 3_656
H23B C30 3.5494 no 3_656
H23B H18 3.1883 no 3_656
H23B H30A 2.6337 no 3_656
H24 O2 2.5824 no 1_545
H24 O9 3.1551 no 1_545
H24 C3 2.9504 no 1_545
H24 C6 3.5786 no 1_545
H24 C13 3.5769 no 1_545
H24 H13 3.5712 no 1_545
H24 H16 2.9438 no 1_545
H25A O3 2.9518 no .
H25A O6 2.9999 no .
H25A C11 3.1030 no .
H25A C15 3.4215 no 3_645
H25A C20 3.4456 no 3_645
H25A H15 3.0567 no 3_645
H25A H20 3.1108 no 3_645
H25A H31A 3.5533 no 3_655
H25A H33B 3.1346 no .
H25A H33C 3.1926 no .
H25B C31 2.9737 no 3_655
H25B C33 3.3771 no .
H25B H31A 2.9950 no 3_655
H25B H31B 2.8407 no 3_655
H25B H31C 2.5905 no 3_655
H25B H33B 2.8224 no .
H25B H33C 3.2015 no .
H25C O1 3.1709 no 3_656
H25C C20 3.3808 no 3_645
H25C C31 3.2228 no 3_655
H25C H18 3.0878 no 3_656
H25C H20 2.8927 no 3_645
H25C H31A 3.2606 no 3_655
H25C H31B 2.6372 no 3_655
H25C H31C 3.2727 no 3_655
H26 O1 3.5013 no 1_564
H26 C18 3.5090 no 1_564
H26 C18 3.2026 no 4_674
H26 C21 3.1118 no 4_674
H26 H18 3.0278 no 1_564
H26 H18 3.3675 no 4_674
H26 H21 3.2410 no 4_674
H26 H26 3.1030 no 4_685
H26 H31A 3.3469 no 1_565
H26 H31B 3.1721 no 1_565
H26 H32 3.1980 no 1_565
H27 C22 3.2661 no .
H27 C28 3.4768 no .
H27 H22 2.8900 no .
H27 H28 3.2842 no .
H28 C15 3.4544 no 1_556
H28 C15 3.5967 no 4_676
H28 C20 3.3255 no 4_676
H28 H15 2.9357 no 1_556
H28 H20 3.3926 no 4_676
H28 H27 3.2842 no .
H28 H28 3.5764 no 4_675
H28 H30C 2.8932 no .
H29A O2 3.3299 no 1_545
H29A O9 2.5181 no 1_545
H29A C3 3.2506 no 1_545
H29A C21 3.2650 no 3_646
H29A C23 3.5074 no 1_545
H29A H21 2.7972 no 3_646
H29A H23A 3.4384 no 1_545
H29A H30A 3.5700 no 3_646
H29A H30B 3.4851 no 3_646
H29A H30C 3.1933 no 3_646
H29B O4 2.6528 no 3_645
H29B O35 3.0235 no 3_645
H29B C4 3.2328 no 3_645
H29B C7 3.5885 no 3_645
H29B H15 3.1669 no 3_645
H29B H21 3.0405 no 3_646
H30A O3 2.7212 no .
H30A O5 3.2590 no 3_656
H30A O9 3.4783 no 3_646
H30A C23 2.8395 no 3_646
H30A H23A 2.2943 no 3_646
H30A H23B 2.6337 no 3_646
H30A H29A 3.5700 no 3_656
H30B O1 3.3367 no 3_656
H30B O3 2.6963 no 3_656
H30B O5 2.9457 no 3_656
H30B O6 2.8462 no 3_656
H30B C11 2.8229 no 3_656
H30B C12 3.2616 no 3_656
H30B H23A 3.2475 no 3_646
H30B H29A 3.4851 no 3_656
H30C O6 3.0368 no 3_656
H30C C17 3.3953 no .
H30C C18 3.4007 no .
H30C C21 2.9080 no .
H30C C22 2.8829 no .
H30C C28 2.6253 no .
H30C H21 3.3079 no .
H30C H22 3.2707 no .
H30C H23A 3.5540 no 3_646
H30C H28 2.8932 no .
H30C H29A 3.1933 no 3_656
H31A O2 3.2457 no 1_545
H31A C6 3.3956 no 1_545
H31A C7 3.4473 no 1_545
H31A C13 3.1200 no 1_545
H31A C15 3.3114 no 1_545
H31A C20 3.0716 no 1_545
H31A C25 3.4510 no 3_645
H31A C26 2.9618 no 1_545
H31A H13 3.5785 no 1_545
H31A H20 3.5206 no 1_545
H31A H25A 3.5533 no 3_645
H31A H25B 2.9950 no 3_645
H31A H25C 3.2606 no 3_645
H31A H26 3.3469 no 1_545
H31A H33C 3.3887 no 3_645
H31B O2 3.4435 no 3_645
H31B O9 3.2629 no 3_645
H31B C3 3.4083 no 3_645
H31B C18 3.5231 no 1_554
H31B C20 3.4321 no 1_545
H31B C25 3.1624 no 3_645
H31B C26 3.2292 no 1_545
H31B H18 2.5750 no 1_554
H31B H20 3.5216 no 1_545
H31B H25B 2.8407 no 3_645
H31B H25C 2.6372 no 3_645
H31B H26 3.1721 no 1_545
H31C O2 2.9366 no 3_645
H31C O4 3.4729 no 3_645
H31C O35 2.7377 no 3_645
H31C C3 3.2236 no 3_645
H31C C4 3.2431 no 3_645
H31C C25 3.3425 no 3_645
H31C H25B 2.5905 no 3_645
H31C H25C 3.2727 no 3_645
H32 C13 3.1698 no 1_545
H32 C26 3.2983 no 1_545
H32 H13 2.9601 no 1_545
H32 H26 3.1980 no 1_545
H33A O2 3.4129 no 3_645
H33A O35 2.5782 no .
H33A H18 3.3732 no 1_554
H33A H21 3.4315 no 1_554
H33B O35 2.6895 no .
H33B C25 3.3784 no .
H33B H14 3.4854 no .
H33B H25A 3.1346 no .
H33B H25B 2.8224 no .
H33C O2 3.0556 no 3_645
H33C O4 3.5801 no 3_645
H33C O35 3.5160 no .
H33C H15 3.5410 no 3_645
H33C H25A 3.1926 no .
H33C H25B 3.2015 no .
H33C H31A 3.3887 no 3_655
H38 O8 2.8828 no .
H38 H14 2.6189 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_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C8 O1 C12 O5 169.4(6) no . . .
C8 O1 C12 C5 -15.1(10) no . . .
C12 O1 C8 C17 7.5(11) no . . .
C12 O1 C8 C18 -171.1(6) no . . .
C4 O4 C7 C6 -7.4(11) no . . .
C4 O4 C7 C15 169.4(6) no . . .
C7 O4 C4 O35 -167.8(6) no . . .
C7 O4 C4 C9 18.7(10) no . . .
C11 O6 C29 C24 20.8(8) no . . .
C29 O6 C11 O3 170.6(7) no . . .
C29 O6 C11 N37 -8.9(8) no . . .
C3 O9 C23 C27 19.3(8) no . . .
C23 O9 C3 O2 172.0(7) no . . .
C23 O9 C3 N36 -7.5(8) no . . .
C3 N36 C19 O8 -177.8(7) no . . .
C3 N36 C19 C9 1.7(12) no . . .
C19 N36 C3 O2 -6.0(14) no . . .
C19 N36 C3 O9 173.4(7) no . . .
C3 N36 C27 C14 -105.9(7) no . . .
C3 N36 C27 C23 18.8(8) no . . .
C27 N36 C3 O2 172.4(8) no . . .
C27 N36 C3 O9 -8.2(9) no . . .
C19 N36 C27 C14 72.6(9) no . . .
C19 N36 C27 C23 -162.7(7) no . . .
C27 N36 C19 O8 3.9(12) no . . .
C27 N36 C19 C9 -176.6(6) no . . .
C10 N37 C11 O3 -12.9(14) no . . .
C10 N37 C11 O6 166.7(7) no . . .
C11 N37 C10 O7 178.9(7) no . . .
C11 N37 C10 C5 -2.5(12) no . . .
C10 N37 C24 C29 -155.1(7) no . . .
C10 N37 C24 C32 82.9(10) no . . .
C24 N37 C10 O7 -7.9(12) no . . .
C24 N37 C10 C5 170.7(7) no . . .
C11 N37 C24 C29 19.0(9) no . . .
C11 N37 C24 C32 -103.1(8) no . . .
C24 N37 C11 O3 173.2(8) no . . .
C24 N37 C11 O6 -7.2(9) no . . .
O4 C4 C9 C16 -22.5(10) no . . .
O4 C4 C9 C16 82.1(8) no . . 4_675
O4 C4 C9 C19 -153.7(6) no . . .
O35 C4 C9 C16 164.5(7) no . . .
O35 C4 C9 C16 -91.0(9) no . . 4_675
O35 C4 C9 C19 33.2(10) no . . .
C10 C5 C12 O1 149.8(7) no . . .
C10 C5 C12 O5 -34.9(10) no . . .
C12 C5 C10 O7 123.1(8) no . . .
C12 C5 C10 N37 -55.4(9) no . . .
C10 C5 C38 C5 101.9(6) no . . 4_665
C10 C5 C38 C17 -139.9(6) no . . .
C38 C5 C10 O7 -101.1(9) no . . .
C38 C5 C10 N37 80.4(9) no . . .
C10 C5 C38 C5 -105.3(6) no . 4_665 4_665
C10 C5 C38 C17 138.4(6) no . 4_665 4_665
C38 C5 C10 O7 -0.7(10) no 4_665 . .
C38 C5 C10 N37 -179.3(6) no 4_665 . .
C12 C5 C38 C5 -125.8(6) no . . 4_665
C12 C5 C38 C17 -7.6(9) no . . .
C38 C5 C12 O1 15.1(10) no . . .
C38 C5 C12 O5 -169.7(7) no . . .
C12 C5 C38 C5 131.8(6) no . 4_665 4_665
C12 C5 C38 C17 15.5(9) no . 4_665 4_665
C38 C5 C12 O1 -86.5(8) no 4_665 . .
C38 C5 C12 O5 88.8(9) no 4_665 . .
C38 C5 C38 C5 12.0(5) no . 4_665 4_665
C38 C5 C38 C17 -104.3(6) no . 4_665 4_665
C38 C5 C38 C5 -11.6(5) no 4_665 . 4_665
C38 C5 C38 C17 106.7(6) no 4_665 . .
C7 C6 C13 C26 0.8(12) no . . .
C13 C6 C7 O4 176.0(7) no . . .
C13 C6 C7 C15 -0.5(12) no . . .
C7 C6 C16 C9 -4.0(11) no . . .
C7 C6 C16 C9 -103.6(9) no . . 4_675
C16 C6 C7 O4 0.0(12) no . . .
C16 C6 C7 C15 -176.5(7) no . . .
C13 C6 C16 C9 -179.8(7) no . . .
C13 C6 C16 C9 80.5(9) no . . 4_675
C16 C6 C13 C26 176.9(7) no . . .
O4 C7 C15 C20 -177.4(6) no . . .
C6 C7 C15 C20 -0.5(13) no . . .
O1 C8 C17 C22 -178.8(6) no . . .
O1 C8 C17 C38 0.1(12) no . . .
O1 C8 C18 C21 178.2(6) no . . .
C17 C8 C18 C21 -0.4(12) no . . .
C18 C8 C17 C22 -0.2(11) no . . .
C18 C8 C17 C38 178.6(7) no . . .
C4 C9 C16 C6 14.6(9) no . . .
C4 C9 C16 C9 132.8(6) no . . 4_675
C4 C9 C16 C6 -21.5(9) no . 4_675 4_675
C4 C9 C16 C9 -135.9(6) no . 4_675 4_675
C4 C9 C19 O8 -117.9(8) no . . .
C4 C9 C19 N36 62.6(9) no . . .
C16 C9 C16 C6 100.1(6) no . 4_675 4_675
C16 C9 C16 C9 -14.3(5) no . 4_675 4_675
C16 C9 C16 C6 -103.9(6) no 4_675 . .
C16 C9 C16 C9 14.4(5) no 4_675 . 4_675
C16 C9 C19 O8 108.0(8) no . . .
C16 C9 C19 N36 -71.5(9) no . . .
C19 C9 C16 C6 144.2(6) no . . .
C19 C9 C16 C9 -97.5(6) no . . 4_675
C16 C9 C19 O8 8.9(10) no 4_675 . .
C16 C9 C19 N36 -170.6(6) no 4_675 . .
C19 C9 C16 C6 -145.4(6) no . 4_675 4_675
C19 C9 C16 C9 100.3(6) no . 4_675 4_675
C6 C13 C26 C20 0.0(12) no . . .
C25 C14 C27 N36 54.4(9) no . . .
C25 C14 C27 C23 -60.3(9) no . . .
C30 C14 C27 N36 178.4(6) no . . .
C30 C14 C27 C23 63.7(8) no . . .
C7 C15 C20 C26 1.3(14) no . . .
C8 C17 C22 C28 0.1(11) no . . .
C8 C17 C38 C5 0.4(10) no . . .
C8 C17 C38 C5 101.8(8) no . . 4_665
C22 C17 C38 C5 179.3(6) no . . .
C22 C17 C38 C5 -79.4(9) no . . 4_665
C38 C17 C22 C28 -178.8(6) no . . .
C8 C18 C21 C28 1.2(12) no . . .
C15 C20 C26 C13 -1.1(14) no . . .
C18 C21 C28 C22 -1.3(13) no . . .
C17 C22 C28 C21 0.7(12) no . . .
O9 C23 C27 N36 -21.8(7) no . . .
O9 C23 C27 C14 100.4(7) no . . .
N37 C24 C29 O6 -23.2(8) no . . .
N37 C24 C32 C31 -177.1(7) no . . .
N37 C24 C32 C33 57.2(10) no . . .
C29 C24 C32 C31 68.6(10) no . . .
C29 C24 C32 C33 -57.1(11) no . . .
C32 C24 C29 O6 99.1(9) no . . .
