#------------------------------------------------------------------------------
#$Date: 2022-12-09 09:49:53 +0200 (Fri, 09 Dec 2022) $
#$Revision: 279817 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/13/1551359.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_1551359
loop_
_publ_author_name
'Jinpeng Zhao'
'Takeshi Nanjo'
'Emilio C. de Lucca Jr'
'M. Christina White'
_publ_section_title
;
 Chemoselective methylene oxidation in aromatic molecules
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              213
_journal_page_last               221
_journal_paper_doi               10.1038/s41557-018-0175-8
_journal_volume                  11
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C29 H36 O8, 0.5(H2 O)'
_chemical_formula_sum            'C29 H37 O8.5'
_chemical_formula_weight         521.58
_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   mixed
_cell_angle_alpha                90
_cell_angle_beta                 101.6660(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7688(3)
_cell_length_b                   16.7429(4)
_cell_length_c                   15.5965(4)
_cell_measurement_reflns_used    39835
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.43
_cell_measurement_theta_min      2.64
_cell_volume                     2753.97(12)
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2014)'
_computing_data_collection       'APEX3 V2016.9-0 (Bruker, 2016)'
_computing_data_reduction
; 
SAINT V8.34A, XPREP v2014/2, SADABS V2014/7 (Krause et al., 2015) 
;
_computing_molecular_graphics
; 
SHELXTL v2014-7 (Bruker, 2014), CrystalMaker v2.7.7 (CrystalMaker, 1994) 
;
_computing_publication_material  'XCIF V2014-2 (Bruker, 2014)'
_computing_structure_refinement  'SHELX-2014-7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELX-2014-7 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker D8 Venture/Photon 100'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_wavelength_id  dd63fs
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28965
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.442
_diffrn_reflns_theta_min         2.893
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/7 (Krause et al., 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1116
_exptl_crystal_id                dd63fs
_exptl_crystal_preparation
; 
The data crystal was mounted using oil (Paratone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (-1 0 3) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_crystal_size_max          0.292
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.155
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 'Flack (1983),  4806 Friedels'
_refine_ls_abs_structure_Flack   -0.08(7)
_refine_ls_extinction_coef       0.0109(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         10030
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0554P)²+0.9252P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1122
_reflns_Friedel_coverage         0.920
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                9552
_reflns_number_total             10030
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            41557_2018_175_MOESM124_ESM.cif
_cod_data_source_block           dd63fs
_cod_depositor_comments
;

2022-12-09
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C58 H74 O17'
_cod_original_formula_weight         1043.17
_cod_original_formula_moiety         '2(C29 H36 O8), H2 O'
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1551359
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.809
_shelx_estimated_absorpt_t_max   0.892
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
O1 O 0.6375(2) 0.52562(13) -0.10668(13) 0.0234(5) Uani 1 1 d D . . . .
H1 H 0.692(3) 0.546(2) -0.131(3) 0.035 Uiso 1 1 d D U . . .
O2 O 0.5677(3) 0.85560(16) -0.0573(2) 0.0458(7) Uani 1 1 d . . . . .
O3 O 0.6956(3) 0.82578(14) -0.14973(18) 0.0386(6) Uani 1 1 d . . . . .
O4 O 0.9445(2) 0.54808(14) -0.01073(14) 0.0256(5) Uani 1 1 d D . . . .
H4 H 0.896(4) 0.553(3) -0.060(2) 0.038 Uiso 1 1 d D U . . .
O5 O 1.2292(3) 0.52383(15) 0.55554(15) 0.0345(6) Uani 1 1 d . . . . .
O6 O 1.2746(3) 0.65406(15) 0.57332(16) 0.0380(6) Uani 1 1 d . . . . .
O7 O 0.7652(2) 0.48157(14) 0.39534(15) 0.0303(5) Uani 1 1 d . . . . .
O8 O 0.5830(3) 0.5246(2) 0.4305(2) 0.0607(9) Uani 1 1 d . . . . .
C1 C 0.6410(3) 0.56828(18) -0.02692(19) 0.0217(6) Uani 1 1 d . . . . .
C2 C 0.7495(3) 0.54206(17) 0.05105(18) 0.0189(6) Uani 1 1 d . . . . .
C3 C 0.8812(3) 0.57761(19) 0.05519(19) 0.0211(6) Uani 1 1 d . . . . .
H3A H 0.8727 0.6369 0.0488 0.025 Uiso 1 1 calc R U . . .
C4 C 0.9690(3) 0.5592(2) 0.14268(19) 0.0233(6) Uani 1 1 d . . . . .
H4A H 1.0515 0.5860 0.1448 0.028 Uiso 1 1 calc R U . . .
H4B H 0.9846 0.5009 0.1471 0.028 Uiso 1 1 calc R U . . .
C5 C 0.9136(3) 0.58665(18) 0.22080(19) 0.0216(6) Uani 1 1 d . . . . .
H5A H 0.9080 0.6462 0.2172 0.026 Uiso 1 1 calc R U . . .
C6 C 0.9977(3) 0.56705(18) 0.30969(19) 0.0227(6) Uani 1 1 d . . . . .
C7 C 1.1284(3) 0.5583(2) 0.3195(2) 0.0275(7) Uani 1 1 d . . . . .
H7A H 1.1652 0.5613 0.2692 0.033 Uiso 1 1 calc R U . . .
C8 C 1.2066(3) 0.5454(2) 0.4008(2) 0.0308(7) Uani 1 1 d . . . . .
H8A H 1.2957 0.5398 0.4063 0.037 Uiso 1 1 calc R U . . .
C9 C 1.1516(4) 0.54080(19) 0.4730(2) 0.0308(8) Uani 1 1 d . . . . .
C10 C 1.0233(4) 0.54740(19) 0.4666(2) 0.0286(7) Uani 1 1 d . . . . .
H10A H 0.9881 0.5432 0.5175 0.034 Uiso 1 1 calc R U . . .
C11 C 0.9438(3) 0.56041(18) 0.3845(2) 0.0255(7) Uani 1 1 d . . . . .
C12 C 0.8030(3) 0.56431(18) 0.3798(2) 0.0259(7) Uani 1 1 d . . . . .
H12A H 0.7851 0.5997 0.4275 0.031 Uiso 1 1 calc R U . . .
C13 C 0.7279(3) 0.59285(19) 0.2925(2) 0.0259(7) Uani 1 1 d . . . . .
H13A H 0.7334 0.6518 0.2894 0.031 Uiso 1 1 calc R U . . .
H13B H 0.6376 0.5783 0.2874 0.031 Uiso 1 1 calc R U . . .
C14 C 0.7777(3) 0.55600(18) 0.21701(18) 0.0207(6) Uani 1 1 d . . . . .
H14A H 0.7802 0.4966 0.2241 0.025 Uiso 1 1 calc R U . . .
C15 C 0.6968(3) 0.57662(18) 0.12780(19) 0.0198(6) Uani 1 1 d . . . . .
H15A H 0.6971 0.6361 0.1220 0.024 Uiso 1 1 calc R U . . .
C16 C 0.5577(3) 0.54954(19) 0.1084(2) 0.0249(6) Uani 1 1 d . . . . .
H16A H 0.5043 0.5873 0.1337 0.030 Uiso 1 1 calc R U . . .
H16B H 0.5493 0.4957 0.1327 0.030 Uiso 1 1 calc R U . . .
C17 C 0.5193(3) 0.5487(2) 0.0072(2) 0.0255(6) Uani 1 1 d . . . . .
H17A H 0.4862 0.4955 -0.0138 0.031 Uiso 1 1 calc R U . . .
H17B H 0.4529 0.5891 -0.0133 0.031 Uiso 1 1 calc R U . . .
C18 C 0.6454(3) 0.65502(18) -0.04511(19) 0.0216(6) Uani 1 1 d . . . . .
C19 C 0.6410(3) 0.72451(19) -0.0648(2) 0.0246(6) Uani 1 1 d . . . . .
C20 C 0.6293(3) 0.8084(2) -0.0885(2) 0.0297(7) Uani 1 1 d . . . . .
C21 C 0.6975(5) 0.9098(2) -0.1727(4) 0.0579(14) Uani 1 1 d . . . . .
H21A H 0.7570 0.9180 -0.2119 0.087 Uiso 1 1 calc R U . . .
H21B H 0.7245 0.9416 -0.1195 0.087 Uiso 1 1 calc R U . . .
H21C H 0.6124 0.9264 -0.2023 0.087 Uiso 1 1 calc R U . . .
C22 C 0.7552(3) 0.45067(18) 0.0519(2) 0.0240(6) Uani 1 1 d . . . . .
H22A H 0.8034 0.4324 0.1086 0.036 Uiso 1 1 calc R U . . .
H22B H 0.7968 0.4321 0.0052 0.036 Uiso 1 1 calc R U . . .
H22C H 0.6689 0.4290 0.0424 0.036 Uiso 1 1 calc R U . . .
C23 C 1.2922(3) 0.5867(2) 0.5982(2) 0.0249(7) Uani 1 1 d . . . . .
C24 C 1.3913(3) 0.5592(2) 0.6776(2) 0.0252(7) Uani 1 1 d . . . . .
C25 C 1.3403(3) 0.4950(2) 0.7313(2) 0.0330(8) Uani 1 1 d . . . . .
H25A H 1.2689 0.5167 0.7541 0.049 Uiso 1 1 calc R U . . .
H25B H 1.4076 0.4785 0.7803 0.049 Uiso 1 1 calc R U . . .
H25C H 1.3118 0.4488 0.6940 0.049 Uiso 1 1 calc R U . . .
C26 C 1.4348(3) 0.6322(2) 0.7340(2) 0.0285(7) Uani 1 1 d . . . . .
H26A H 1.4652 0.6732 0.6984 0.043 Uiso 1 1 calc R U . . .
H26B H 1.5036 0.6170 0.7826 0.043 Uiso 1 1 calc R U . . .
H26C H 1.3635 0.6535 0.7573 0.043 Uiso 1 1 calc R U . . .
C27 C 1.5005(4) 0.5230(2) 0.6410(2) 0.0351(8) Uani 1 1 d . . . . .
H27A H 1.5311 0.5622 0.6034 0.053 Uiso 1 1 calc R U . . .
H27B H 1.4705 0.4753 0.6066 0.053 Uiso 1 1 calc R U . . .
H27C H 1.5699 0.5083 0.6894 0.053 Uiso 1 1 calc R U . . .
C28 C 0.6543(4) 0.4704(3) 0.4227(3) 0.0480(10) Uani 1 1 d . . . . .
C29 C 0.6347(5) 0.3856(3) 0.4419(4) 0.0643(14) Uani 1 1 d . . . . .
H29A H 0.6499 0.3778 0.5055 0.096 Uiso 1 1 calc R U . . .
H29B H 0.6937 0.3525 0.4171 0.096 Uiso 1 1 calc R U . . .
H29C H 0.5473 0.3703 0.4160 0.096 Uiso 1 1 calc R U . . .
O9 O 1.1394(2) 0.62093(14) 0.92422(14) 0.0264(5) Uani 1 1 d D . . . .
H9 H 1.084(3) 0.598(2) 0.952(3) 0.040 Uiso 1 1 d D U . . .
O10 O 0.9266(3) 0.77746(18) 1.13224(19) 0.0490(7) Uani 1 1 d . . . . .
O11 O 0.8660(3) 0.87648(16) 1.03627(19) 0.0455(7) Uani 1 1 d . . . . .
O12 O 0.8368(2) 0.58268(13) 0.81980(13) 0.0216(4) Uani 1 1 d D . . . .
H12 H 0.846(4) 0.550(2) 0.783(2) 0.032 Uiso 1 1 d D U . . .
O13 O 0.5129(3) 0.74957(18) 0.29855(16) 0.0417(6) Uani 1 1 d . . . . .
O14 O 0.3762(2) 0.84473(14) 0.31646(16) 0.0321(5) Uani 1 1 d . . . . .
O15 O 0.9726(2) 0.78502(14) 0.46763(16) 0.0319(5) Uani 1 1 d . . . . .
O16 O 1.038(3) 0.8922(4) 0.407(2) 0.052(4) Uani 0.60(9) 1 d D U P A 1
O16B O 1.002(5) 0.8838(19) 0.379(3) 0.053(7) Uani 0.40(9) 1 d D U P A 2
C30 C 1.0861(3) 0.69131(19) 0.8805(2) 0.0230(6) Uani 1 1 d . . . . .
C31 C 0.9975(3) 0.67798(17) 0.78788(19) 0.0201(6) Uani 1 1 d . . . . .
C32 C 0.8567(3) 0.66059(18) 0.78656(19) 0.0202(6) Uani 1 1 d . . . . .
H32A H 0.8265 0.7008 0.8251 0.024 Uiso 1 1 calc R U . . .
C33 C 0.7751(3) 0.66949(19) 0.69441(19) 0.0224(6) Uani 1 1 d . . . . .
H33A H 0.7958 0.6255 0.6572 0.027 Uiso 1 1 calc R U . . .
H33B H 0.6847 0.6639 0.6980 0.027 Uiso 1 1 calc R U . . .
C34 C 0.7931(3) 0.74925(18) 0.6505(2) 0.0231(6) Uani 1 1 d . . . . .
H34A H 0.7629 0.7923 0.6857 0.028 Uiso 1 1 calc R U . . .
C35 C 0.7149(3) 0.75473(19) 0.5580(2) 0.0245(6) Uani 1 1 d . . . . .
C36 C 0.5927(3) 0.7212(2) 0.5364(2) 0.0288(7) Uani 1 1 d . . . . .
H36A H 0.5574 0.6977 0.5815 0.035 Uiso 1 1 calc R U . . .
C37 C 0.5224(3) 0.7213(2) 0.4517(2) 0.0321(7) Uani 1 1 d . . . . .
H37A H 0.4403 0.6979 0.4383 0.039 Uiso 1 1 calc R U . . .
C38 C 0.5748(3) 0.7562(2) 0.3872(2) 0.0310(7) Uani 1 1 d . . . . .
C39 C 0.6905(4) 0.7928(2) 0.4059(2) 0.0315(7) Uani 1 1 d . . . . .
H39A H 0.7228 0.8184 0.3606 0.038 Uiso 1 1 calc R U . . .
C40 C 0.7618(3) 0.79276(19) 0.4915(2) 0.0263(7) Uani 1 1 d . . . . .
C41 C 0.8882(3) 0.83444(19) 0.5088(2) 0.0277(7) Uani 1 1 d . . . . .
H41A H 0.8788 0.8884 0.4807 0.033 Uiso 1 1 calc R U . . .
C42 C 0.9480(3) 0.84301(18) 0.6048(2) 0.0274(7) Uani 1 1 d . . . . .
H42A H 0.9060 0.8867 0.6308 0.033 Uiso 1 1 calc R U . . .
H42B H 1.0389 0.8565 0.6113 0.033 Uiso 1 1 calc R U . . .
C43 C 0.9340(3) 0.76479(18) 0.6521(2) 0.0218(6) Uani 1 1 d . . . . .
H43A H 0.9662 0.7206 0.6193 0.026 Uiso 1 1 calc R U . . .
C44 C 1.0056(3) 0.76140(18) 0.7470(2) 0.0226(6) Uani 1 1 d . . . . .
H44A H 0.9633 0.7999 0.7809 0.027 Uiso 1 1 calc R U . . .
C45 C 1.1478(3) 0.7807(2) 0.7677(2) 0.0278(7) Uani 1 1 d . . . . .
H45A H 1.1620 0.8392 0.7703 0.033 Uiso 1 1 calc R U . . .
H45B H 1.1906 0.7577 0.7229 0.033 Uiso 1 1 calc R U . . .
C46 C 1.1974(3) 0.7419(2) 0.8580(2) 0.0275(7) Uani 1 1 d . . . . .
H46A H 1.2239 0.7836 0.9031 0.033 Uiso 1 1 calc R U . . .
H46B H 1.2712 0.7073 0.8559 0.033 Uiso 1 1 calc R U . . .
C47 C 1.0211(3) 0.73670(18) 0.9393(2) 0.0245(7) Uani 1 1 d . . . . .
C48 C 0.9725(3) 0.7715(2) 0.9915(2) 0.0295(7) Uani 1 1 d . . . . .
C49 C 0.9199(4) 0.8072(2) 1.0617(2) 0.0338(8) Uani 1 1 d . . . . .
C50 C 0.8140(5) 0.9174(3) 1.1038(4) 0.0574(12) Uani 1 1 d . . . . .
H50A H 0.7815 0.9698 1.0821 0.086 Uiso 1 1 calc R U . . .
H50B H 0.8807 0.9242 1.1562 0.086 Uiso 1 1 calc R U . . .
H50C H 0.7448 0.8855 1.1184 0.086 Uiso 1 1 calc R U . . .
C51 C 1.0550(3) 0.61203(18) 0.7408(2) 0.0227(6) Uani 1 1 d . . . . .
H51A H 1.0016 0.6032 0.6828 0.034 Uiso 1 1 calc R U . . .
H51B H 1.0602 0.5626 0.7750 0.034 Uiso 1 1 calc R U . . .
H51C H 1.1403 0.6279 0.7344 0.034 Uiso 1 1 calc R U . . .
C52 C 0.4118(3) 0.7954(2) 0.2702(2) 0.0280(7) Uani 1 1 d . . . . .
C53 C 0.3505(3) 0.7761(2) 0.1759(2) 0.0308(7) Uani 1 1 d . . . . .
C54 C 0.2458(4) 0.8367(2) 0.1446(3) 0.0421(9) Uani 1 1 d . . . . .
H54A H 0.1828 0.8338 0.1819 0.063 Uiso 1 1 calc R U . . .
H54B H 0.2049 0.8248 0.0839 0.063 Uiso 1 1 calc R U . . .
H54C H 0.2822 0.8905 0.1478 0.063 Uiso 1 1 calc R U . . .
C55 C 0.4502(4) 0.7802(3) 0.1187(2) 0.0433(10) Uani 1 1 d . . . . .
H55A H 0.5150 0.7393 0.1377 0.065 Uiso 1 1 calc R U . . .
H55B H 0.4899 0.8332 0.1244 0.065 Uiso 1 1 calc R U . . .
H55C H 0.4095 0.7709 0.0575 0.065 Uiso 1 1 calc R U . . .
C56 C 0.2923(4) 0.6926(2) 0.1742(3) 0.0413(9) Uani 1 1 d . . . . .
H56A H 0.2236 0.6930 0.2069 0.062 Uiso 1 1 calc R U . . .
H56B H 0.3575 0.6543 0.2010 0.062 Uiso 1 1 calc R U . . .
H56C H 0.2584 0.6769 0.1134 0.062 Uiso 1 1 calc R U . . .
C57 C 1.0347(3) 0.8197(2) 0.4135(2) 0.0316(7) Uani 1 1 d D . . . .
C58 C 1.1166(4) 0.7621(2) 0.3779(3) 0.0366(8) Uani 1 1 d . . . . .
H58A H 1.1960 0.7884 0.3727 0.055 Uiso 1 1 calc R U . . .
H58B H 1.0725 0.7437 0.3201 0.055 Uiso 1 1 calc R U . . .
H58C H 1.1352 0.7163 0.4175 0.055 Uiso 1 1 calc R U . . .
O20 O 0.8243(3) 0.46570(17) 0.7000(2) 0.0434(7) Uani 1 1 d . . . . .
H20A H 0.885(6) 0.443(4) 0.674(4) 0.065 Uiso 1 1 d . U . . .
H20B H 0.752(5) 0.429(3) 0.702(4) 0.065 Uiso 1 1 d . U . . .
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'
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
C1 O1 H1 107(3) . .
C20 O3 C21 115.1(3) . .
C3 O4 H4 109(3) . .
C23 O5 C9 115.9(3) . .
C28 O7 C12 118.0(3) . .
O1 C1 C18 108.6(2) . .
O1 C1 C17 108.6(2) . .
C18 C1 C17 109.6(3) . .
O1 C1 C2 114.8(2) . .
C18 C1 C2 112.0(2) . .
C17 C1 C2 103.0(2) . .
C3 C2 C22 110.7(3) . .
C3 C2 C15 107.8(2) . .
C22 C2 C15 112.9(2) . .
C3 C2 C1 117.6(2) . .
C22 C2 C1 108.0(2) . .
C15 C2 C1 99.4(2) . .
O4 C3 C2 114.1(2) . .
O4 C3 C4 105.8(2) . .
C2 C3 C4 111.2(2) . .
O4 C3 H3A 108.5 . .
C2 C3 H3A 108.5 . .
C4 C3 H3A 108.5 . .
C3 C4 C5 112.3(3) . .
C3 C4 H4A 109.1 . .
C5 C4 H4A 109.1 . .
C3 C4 H4B 109.1 . .
C5 C4 H4B 109.1 . .
H4A C4 H4B 107.9 . .
C6 C5 C4 113.7(3) . .
C6 C5 C14 110.3(2) . .
C4 C5 C14 112.9(2) . .
C6 C5 H5A 106.5 . .
C4 C5 H5A 106.5 . .
C14 C5 H5A 106.5 . .
C7 C6 C11 118.5(3) . .
C7 C6 C5 121.5(3) . .
C11 C6 C5 120.0(3) . .
C8 C7 C6 122.0(3) . .
C8 C7 H7A 119.0 . .
C6 C7 H7A 119.0 . .
C9 C8 C7 118.2(3) . .
C9 C8 H8A 120.9 . .
C7 C8 H8A 120.9 . .
C10 C9 C8 122.0(3) . .
C10 C9 O5 119.0(3) . .
C8 C9 O5 118.9(3) . .
C9 C10 C11 119.9(3) . .
C9 C10 H10A 120.0 . .
C11 C10 H10A 120.0 . .
C10 C11 C6 119.3(3) . .
C10 C11 C12 118.3(3) . .
C6 C11 C12 122.4(3) . .
O7 C12 C11 105.0(2) . .
O7 C12 C13 109.2(3) . .
C11 C12 C13 114.0(3) . .
O7 C12 H12A 109.5 . .
C11 C12 H12A 109.5 . .
C13 C12 H12A 109.5 . .
C12 C13 C14 111.1(3) . .
C12 C13 H13A 109.4 . .
C14 C13 H13A 109.4 . .
C12 C13 H13B 109.4 . .
C14 C13 H13B 109.4 . .
H13A C13 H13B 108.0 . .
C13 C14 C15 112.9(3) . .
C13 C14 C5 108.4(2) . .
C15 C14 C5 108.8(2) . .
C13 C14 H14A 108.9 . .
C15 C14 H14A 108.9 . .
C5 C14 H14A 108.9 . .
C14 C15 C16 117.9(2) . .
C14 C15 C2 113.1(2) . .
C16 C15 C2 103.5(2) . .
C14 C15 H15A 107.2 . .
C16 C15 H15A 107.2 . .
C2 C15 H15A 107.2 . .
C15 C16 C17 104.7(2) . .
C15 C16 H16A 110.8 . .
C17 C16 H16A 110.8 . .
C15 C16 H16B 110.8 . .
C17 C16 H16B 110.8 . .
H16A C16 H16B 108.9 . .
C1 C17 C16 106.1(2) . .
C1 C17 H17A 110.5 . .
C16 C17 H17A 110.5 . .
C1 C17 H17B 110.5 . .
C16 C17 H17B 110.5 . .
H17A C17 H17B 108.7 . .
C19 C18 C1 175.0(3) . .
C18 C19 C20 177.3(3) . .
O2 C20 O3 124.7(3) . .
O2 C20 C19 124.2(3) . .
O3 C20 C19 111.2(3) . .
O3 C21 H21A 109.5 . .
O3 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
O3 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C2 C22 H22A 109.5 . .
C2 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C2 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O6 C23 O5 123.0(3) . .
O6 C23 C24 125.8(3) . .
O5 C23 C24 111.2(3) . .
C26 C24 C25 110.5(3) . .
C26 C24 C23 107.9(3) . .
C25 C24 C23 112.6(3) . .
C26 C24 C27 111.3(3) . .
C25 C24 C27 108.3(3) . .
C23 C24 C27 106.1(3) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C24 C27 H27A 109.5 . .
C24 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C24 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O8 C28 O7 123.0(4) . .
O8 C28 C29 125.5(4) . .
O7 C28 C29 111.6(4) . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C30 O9 H9 110(3) . .
C49 O11 C50 113.8(3) . .
C32 O12 H12 108(3) . .
C52 O13 C38 118.1(3) . .
C57 O15 C41 118.2(3) . .
O9 C30 C47 109.0(3) . .
O9 C30 C46 107.6(2) . .
C47 C30 C46 110.0(3) . .
O9 C30 C31 115.6(2) . .
C47 C30 C31 111.6(2) . .
C46 C30 C31 102.7(2) . .
C51 C31 C32 110.6(2) . .
C51 C31 C44 113.2(2) . .
C32 C31 C44 107.6(2) . .
C51 C31 C30 108.3(2) . .
C32 C31 C30 116.8(2) . .
C44 C31 C30 100.2(2) . .
O12 C32 C33 109.1(2) . .
O12 C32 C31 112.7(2) . .
C33 C32 C31 111.8(2) . .
O12 C32 H32A 107.7 . .
C33 C32 H32A 107.7 . .
C31 C32 H32A 107.7 . .
C34 C33 C32 113.8(3) . .
C34 C33 H33A 108.8 . .
C32 C33 H33A 108.8 . .
C34 C33 H33B 108.8 . .
C32 C33 H33B 108.8 . .
H33A C33 H33B 107.7 . .
C35 C34 C33 112.4(3) . .
C35 C34 C43 111.2(2) . .
C33 C34 C43 110.8(2) . .
C35 C34 H34A 107.4 . .
C33 C34 H34A 107.4 . .
C43 C34 H34A 107.4 . .
C40 C35 C36 117.8(3) . .
C40 C35 C34 121.2(3) . .
C36 C35 C34 121.0(3) . .
C37 C36 C35 122.2(3) . .
C37 C36 H36A 118.9 . .
C35 C36 H36A 118.9 . .
C38 C37 C36 118.1(3) . .
C38 C37 H37A 120.9 . .
C36 C37 H37A 120.9 . .
C39 C38 C37 121.6(3) . .
C39 C38 O13 118.3(3) . .
C37 C38 O13 120.0(3) . .
C38 C39 C40 120.3(3) . .
C38 C39 H39A 119.8 . .
C40 C39 H39A 119.8 . .
C35 C40 C39 119.8(3) . .
C35 C40 C41 121.9(3) . .
C39 C40 C41 118.2(3) . .
O15 C41 C40 106.1(3) . .
O15 C41 C42 108.0(3) . .
C40 C41 C42 114.2(3) . .
O15 C41 H41A 109.5 . .
C40 C41 H41A 109.5 . .
C42 C41 H41A 109.5 . .
C41 C42 C43 109.5(3) . .
C41 C42 H42A 109.8 . .
C43 C42 H42A 109.8 . .
C41 C42 H42B 109.8 . .
C43 C42 H42B 109.8 . .
H42A C42 H42B 108.2 . .
C44 C43 C42 114.9(3) . .
C44 C43 C34 108.3(2) . .
C42 C43 C34 109.3(2) . .
C44 C43 H43A 108.0 . .
C42 C43 H43A 108.0 . .
C34 C43 H43A 108.0 . .
C43 C44 C45 118.9(3) . .
C43 C44 C31 112.0(2) . .
C45 C44 C31 103.9(2) . .
C43 C44 H44A 107.1 . .
C45 C44 H44A 107.1 . .
C31 C44 H44A 107.1 . .
C44 C45 C46 104.5(3) . .
C44 C45 H45A 110.9 . .
C46 C45 H45A 110.9 . .
C44 C45 H45B 110.9 . .
C46 C45 H45B 110.9 . .
H45A C45 H45B 108.9 . .
C45 C46 C30 107.0(3) . .
C45 C46 H46A 110.3 . .
C30 C46 H46A 110.3 . .
C45 C46 H46B 110.3 . .
C30 C46 H46B 110.3 . .
H46A C46 H46B 108.6 . .
C48 C47 C30 176.1(3) . .
C47 C48 C49 173.8(4) . .
O10 C49 O11 125.7(4) . .
O10 C49 C48 124.0(3) . .
O11 C49 C48 110.3(3) . .
O11 C50 H50A 109.5 . .
O11 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
O11 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C31 C51 H51A 109.5 . .
C31 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C31 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
O14 C52 O13 122.2(3) . .
O14 C52 C53 126.5(3) . .
O13 C52 C53 111.3(3) . .
C54 C53 C52 108.5(3) . .
C54 C53 C55 110.1(3) . .
C52 C53 C55 109.6(3) . .
C54 C53 C56 109.2(3) . .
C52 C53 C56 107.9(3) . .
C55 C53 C56 111.4(3) . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C53 C55 H55A 109.5 . .
C53 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C53 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C53 C56 H56A 109.5 . .
C53 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C53 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
O16B C57 O15 122.3(15) . .
O16 C57 O15 121.6(10) . .
O16B C57 C58 123.0(16) . .
O16 C57 C58 125.6(10) . .
O15 C57 C58 111.8(3) . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
H20A O20 H20B 113(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.428(4) .
O1 H1 0.83(3) .
O2 C20 1.197(4) .
O3 C20 1.335(4) .
O3 C21 1.452(4) .
O4 C3 1.432(4) .
O4 H4 0.84(3) .
O5 C23 1.352(4) .
O5 C9 1.415(4) .
O6 C23 1.195(4) .
O7 C28 1.359(5) .
O7 C12 1.478(4) .
O8 C28 1.211(6) .
C1 C18 1.482(4) .
C1 C17 1.546(4) .
C1 C2 1.569(4) .
C2 C3 1.527(4) .
C2 C22 1.531(4) .
C2 C15 1.538(4) .
C3 C4 1.527(4) .
C3 H3A 1.0000 .
C4 C5 1.532(4) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.530(4) .
C5 C14 1.540(4) .
C5 H5A 1.0000 .
C6 C7 1.393(5) .
C6 C11 1.408(5) .
C7 C8 1.389(4) .
C7 H7A 0.9500 .
C8 C9 1.376(5) .
C8 H8A 0.9500 .
C9 C10 1.369(5) .
C10 C11 1.406(4) .
C10 H10A 0.9500 .
C11 C12 1.505(5) .
C12 C13 1.513(4) .
C12 H12A 1.0000 .
C13 C14 1.520(4) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.524(4) .
C14 H14A 1.0000 .
C15 C16 1.535(4) .
C15 H15A 1.0000 .
C16 C17 1.548(4) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.202(5) .
C19 C20 1.452(5) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.534(4) .
C24 C26 1.524(5) .
C24 C25 1.531(5) .
C24 C27 1.533(5) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C29 1.475(7) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
O9 C30 1.423(4) .
O9 H9 0.90(3) .
O10 C49 1.196(5) .
O11 C49 1.321(5) .
O11 C50 1.460(5) .
O12 C32 1.436(4) .
O12 H12 0.81(2) .
O13 C52 1.333(4) .
O13 C38 1.412(4) .
O14 C52 1.208(4) .
O15 C57 1.314(4) .
O15 C41 1.469(4) .
O16 C57 1.220(8) .
O16B C57 1.220(10) .
C30 C47 1.472(4) .
C30 C46 1.564(4) .
C30 C31 1.577(4) .
C31 C51 1.525(4) .
C31 C32 1.541(4) .
C31 C44 1.545(4) .
C32 C33 1.533(4) .
C32 H32A 1.0000 .
C33 C34 1.531(4) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.519(4) .
C34 C43 1.535(4) .
C34 H34A 1.0000 .
C35 C40 1.396(4) .
C35 C36 1.407(5) .
C36 C37 1.384(5) .
C36 H36A 0.9500 .
C37 C38 1.379(5) .
C37 H37A 0.9500 .
C38 C39 1.367(5) .
C39 C40 1.399(5) .
C39 H39A 0.9500 .
C40 C41 1.504(5) .
C41 C42 1.512(5) .
C41 H41A 1.0000 .
C42 C43 1.526(4) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.525(4) .
C43 H43A 1.0000 .
C44 C45 1.535(4) .
C44 H44A 1.0000 .
C45 C46 1.545(5) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.204(5) .
C48 C49 1.459(5) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 C53 1.521(5) .
C53 C54 1.522(5) .
C53 C55 1.529(5) .
C53 C56 1.531(5) .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 C58 1.487(5) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
O20 H20A 0.92(6) .
O20 H20B 1.00(6) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O12 0.83(3) 1.97(3) 2.797(3) 172(4) 1_554
O4 H4 O12 0.84(3) 1.92(3) 2.725(3) 160(4) 1_554
O9 H9 O4 0.90(3) 1.90(3) 2.790(3) 169(4) 1_556
O12 H12 O20 0.81(2) 1.90(3) 2.691(3) 165(4) .
O20 H20A O16 0.92(6) 1.84(6) 2.734(18) 162(5) 2_746
O20 H20A O16B 0.92(6) 1.88(7) 2.80(3) 172(5) 2_746
O20 H20B O14 1.00(6) 1.95(6) 2.933(4) 167(5) 2_646
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 C1 C2 C3 82.7(3) . . . .
C18 C1 C2 C3 -41.7(4) . . . .
C17 C1 C2 C3 -159.5(3) . . . .
O1 C1 C2 C22 -43.4(3) . . . .
C18 C1 C2 C22 -167.9(3) . . . .
C17 C1 C2 C22 74.4(3) . . . .
O1 C1 C2 C15 -161.4(2) . . . .
C18 C1 C2 C15 74.2(3) . . . .
C17 C1 C2 C15 -43.6(3) . . . .
C22 C2 C3 O4 53.6(3) . . . .
C15 C2 C3 O4 177.6(2) . . . .
C1 C2 C3 O4 -71.2(3) . . . .
C22 C2 C3 C4 -66.0(3) . . . .
C15 C2 C3 C4 58.0(3) . . . .
C1 C2 C3 C4 169.2(2) . . . .
O4 C3 C4 C5 -179.4(2) . . . .
C2 C3 C4 C5 -55.1(3) . . . .
C3 C4 C5 C6 178.4(2) . . . .
C3 C4 C5 C14 51.8(3) . . . .
C4 C5 C6 C7 26.1(4) . . . .
C14 C5 C6 C7 154.1(3) . . . .
C4 C5 C6 C11 -156.3(3) . . . .
C14 C5 C6 C11 -28.3(4) . . . .
C11 C6 C7 C8 -1.6(5) . . . .
C5 C6 C7 C8 176.0(3) . . . .
C6 C7 C8 C9 0.3(5) . . . .
C7 C8 C9 C10 1.0(5) . . . .
C7 C8 C9 O5 177.0(3) . . . .
C23 O5 C9 C10 -101.7(4) . . . .
C23 O5 C9 C8 82.1(4) . . . .
C8 C9 C10 C11 -1.0(5) . . . .
O5 C9 C10 C11 -176.9(3) . . . .
C9 C10 C11 C6 -0.4(5) . . . .
C9 C10 C11 C12 177.8(3) . . . .
C7 C6 C11 C10 1.7(4) . . . .
C5 C6 C11 C10 -176.0(3) . . . .
C7 C6 C11 C12 -176.5(3) . . . .
C5 C6 C11 C12 5.9(4) . . . .
C28 O7 C12 C11 159.2(3) . . . .
C28 O7 C12 C13 -78.1(4) . . . .
C10 C11 C12 O7 -70.8(3) . . . .
C6 C11 C12 O7 107.4(3) . . . .
C10 C11 C12 C13 169.7(3) . . . .
C6 C11 C12 C13 -12.1(4) . . . .
O7 C12 C13 C14 -75.5(3) . . . .
C11 C12 C13 C14 41.6(4) . . . .
C12 C13 C14 C15 174.3(3) . . . .
C12 C13 C14 C5 -65.0(3) . . . .
C6 C5 C14 C13 56.8(3) . . . .
C4 C5 C14 C13 -174.8(2) . . . .
C6 C5 C14 C15 179.9(2) . . . .
C4 C5 C14 C15 -51.7(3) . . . .
C13 C14 C15 C16 -61.2(4) . . . .
C5 C14 C15 C16 178.4(3) . . . .
C13 C14 C15 C2 177.9(2) . . . .
C5 C14 C15 C2 57.4(3) . . . .
C3 C2 C15 C14 -61.0(3) . . . .
C22 C2 C15 C14 61.7(3) . . . .
C1 C2 C15 C14 175.9(2) . . . .
C3 C2 C15 C16 170.3(2) . . . .
C22 C2 C15 C16 -67.1(3) . . . .
C1 C2 C15 C16 47.1(3) . . . .
C14 C15 C16 C17 -158.5(3) . . . .
C2 C15 C16 C17 -32.7(3) . . . .
O1 C1 C17 C16 146.4(2) . . . .
C18 C1 C17 C16 -95.1(3) . . . .
C2 C1 C17 C16 24.3(3) . . . .
C15 C16 C17 C1 4.7(3) . . . .
C21 O3 C20 O2 4.9(6) . . . .
C21 O3 C20 C19 -175.5(4) . . . .
C9 O5 C23 O6 7.7(5) . . . .
C9 O5 C23 C24 -169.3(3) . . . .
O6 C23 C24 C26 16.6(5) . . . .
O5 C23 C24 C26 -166.5(3) . . . .
O6 C23 C24 C25 138.8(4) . . . .
O5 C23 C24 C25 -44.3(4) . . . .
O6 C23 C24 C27 -102.8(4) . . . .
O5 C23 C24 C27 74.1(3) . . . .
C12 O7 C28 O8 3.7(6) . . . .
C12 O7 C28 C29 -175.5(4) . . . .
O9 C30 C31 C51 -38.7(3) . . . .
C47 C30 C31 C51 -164.0(3) . . . .
C46 C30 C31 C51 78.2(3) . . . .
O9 C30 C31 C32 86.9(3) . . . .
C47 C30 C31 C32 -38.4(4) . . . .
C46 C30 C31 C32 -156.2(3) . . . .
O9 C30 C31 C44 -157.4(3) . . . .
C47 C30 C31 C44 77.3(3) . . . .
C46 C30 C31 C44 -40.5(3) . . . .
C51 C31 C32 O12 53.4(3) . . . .
C44 C31 C32 O12 177.5(2) . . . .
C30 C31 C32 O12 -71.0(3) . . . .
C51 C31 C32 C33 -69.9(3) . . . .
C44 C31 C32 C33 54.2(3) . . . .
C30 C31 C32 C33 165.7(2) . . . .
O12 C32 C33 C34 -177.4(2) . . . .
C31 C32 C33 C34 -52.1(3) . . . .
C32 C33 C34 C35 177.7(2) . . . .
C32 C33 C34 C43 52.6(3) . . . .
C33 C34 C35 C40 -142.9(3) . . . .
C43 C34 C35 C40 -18.0(4) . . . .
C33 C34 C35 C36 36.8(4) . . . .
C43 C34 C35 C36 161.7(3) . . . .
C40 C35 C36 C37 3.5(5) . . . .
C34 C35 C36 C37 -176.2(3) . . . .
C35 C36 C37 C38 -0.5(5) . . . .
C36 C37 C38 C39 -2.6(5) . . . .
C36 C37 C38 O13 172.7(3) . . . .
C52 O13 C38 C39 -107.8(4) . . . .
C52 O13 C38 C37 76.6(4) . . . .
C37 C38 C39 C40 2.7(5) . . . .
O13 C38 C39 C40 -172.7(3) . . . .
C36 C35 C40 C39 -3.4(4) . . . .
C34 C35 C40 C39 176.3(3) . . . .
C36 C35 C40 C41 176.6(3) . . . .
C34 C35 C40 C41 -3.8(4) . . . .
C38 C39 C40 C35 0.4(5) . . . .
C38 C39 C40 C41 -179.5(3) . . . .
C57 O15 C41 C40 127.7(3) . . . .
C57 O15 C41 C42 -109.4(3) . . . .
C35 C40 C41 O15 109.3(3) . . . .
C39 C40 C41 O15 -70.7(3) . . . .
C35 C40 C41 C42 -9.5(4) . . . .
C39 C40 C41 C42 170.4(3) . . . .
O15 C41 C42 C43 -74.2(3) . . . .
C40 C41 C42 C43 43.6(4) . . . .
C41 C42 C43 C44 172.2(3) . . . .
C41 C42 C43 C34 -65.8(3) . . . .
C35 C34 C43 C44 177.9(2) . . . .
C33 C34 C43 C44 -56.2(3) . . . .
C35 C34 C43 C42 52.0(3) . . . .
C33 C34 C43 C42 177.8(3) . . . .
C42 C43 C44 C45 -53.3(4) . . . .
C34 C43 C44 C45 -175.8(3) . . . .
C42 C43 C44 C31 -174.6(3) . . . .
C34 C43 C44 C31 62.8(3) . . . .
C51 C31 C44 C43 61.0(3) . . . .
C32 C31 C44 C43 -61.4(3) . . . .
C30 C31 C44 C43 176.1(2) . . . .
C51 C31 C44 C45 -68.6(3) . . . .
C32 C31 C44 C45 168.9(2) . . . .
C30 C31 C44 C45 46.4(3) . . . .
C43 C44 C45 C46 -159.4(3) . . . .
C31 C44 C45 C46 -34.0(3) . . . .
C44 C45 C46 C30 7.8(3) . . . .
O9 C30 C46 C45 143.0(3) . . . .
C47 C30 C46 C45 -98.3(3) . . . .
C31 C30 C46 C45 20.6(3) . . . .
C50 O11 C49 O10 1.0(6) . . . .
C50 O11 C49 C48 -178.4(4) . . . .
C38 O13 C52 O14 3.9(5) . . . .
C38 O13 C52 C53 -175.3(3) . . . .
O14 C52 C53 C54 7.3(5) . . . .
O13 C52 C53 C54 -173.5(3) . . . .
O14 C52 C53 C55 127.6(4) . . . .
O13 C52 C53 C55 -53.2(4) . . . .
O14 C52 C53 C56 -110.9(4) . . . .
O13 C52 C53 C56 68.3(4) . . . .
C41 O15 C57 O16B -19(4) . . . .
C41 O15 C57 O16 11(2) . . . .
C41 O15 C57 C58 179.5(3) . . . .
