#------------------------------------------------------------------------------
#$Date: 2020-08-04 05:21:03 +0300 (Tue, 04 Aug 2020) $
#$Revision: 254780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/85/4038546.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_4038546
loop_
_publ_author_name
'Tomanik, Martin'
'Economou, Christos'
'Frischling, Madeline C.'
'Xue, Mengzhao'
'Marks, Victoria A.'
'Mercado, Brandon Q.'
'Herzon, Seth B.'
_publ_section_title
;
 Development of a Convergent Enantioselective Synthetic Route to
 (-)-Myrocin G.
;
_journal_issue                   14
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              8952
_journal_page_last               8989
_journal_paper_doi               10.1021/acs.joc.0c00891
_journal_volume                  85
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C23 H35 O5'
_chemical_formula_sum            'C23 H35 O5'
_chemical_formula_weight         391.51
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     SHELXT
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.7853(3)
_cell_length_b                   22.1644(4)
_cell_length_c                   10.4000(2)
_cell_measurement_reflns_used    52428
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      66.3850
_cell_measurement_theta_min      1.9550
_cell_volume                     4560.70(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 22.2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            164334
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.599
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         1.993
_diffrn_source                   'microfocus rotating anode'
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.39.16b (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_description       Block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details
; 
 Flack x determined using 3161 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.07(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         8074
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0365
_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)+(0.0550P)²+0.8829P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.0966
_reflns_Friedel_coverage         0.883
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                7400
_reflns_number_total             8074
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo0c00891_si_001.cif
_cod_data_source_block           007a-18078
_cod_depositor_comments
'Adding full bibliography for 4038544--4038549.cif.'
_cod_database_code               4038546
_shelx_shelxl_version_number     2014/7
_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   0.939
_shelx_estimated_absorpt_t_max   0.957
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'
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
C1 C 0.57341(13) 0.44097(11) 0.2450(2) 0.0272(5) Uani 1 1 d . . . . .
C2 C 0.56205(13) 0.43073(12) 0.0999(2) 0.0289(5) Uani 1 1 d . . . . .
C3 C 0.58772(13) 0.48776(12) 0.0308(3) 0.0320(6) Uani 1 1 d . . . . .
H3A H 0.5759 0.4851 -0.0615 0.038 Uiso 1 1 calc R U . . .
H3B H 0.5643 0.5234 0.0669 0.038 Uiso 1 1 calc R U . . .
C4 C 0.66448(14) 0.49684(13) 0.0435(3) 0.0346(6) Uani 1 1 d . . . . .
H4A H 0.6875 0.4693 -0.0174 0.041 Uiso 1 1 calc R U . . .
H4B H 0.6756 0.5387 0.0177 0.041 Uiso 1 1 calc R U . . .
C5 C 0.69256(14) 0.48580(12) 0.1769(3) 0.0313(6) Uani 1 1 d . . . . .
H5 H 0.7406 0.4719 0.1793 0.038 Uiso 1 1 calc R U . . .
C6 C 0.66993(14) 0.52121(12) 0.2932(3) 0.0327(6) Uani 1 1 d . . . . .
H6A H 0.7038 0.5295 0.3610 0.039 Uiso 1 1 calc R U . . .
H6B H 0.6361 0.5536 0.2800 0.039 Uiso 1 1 calc R U . . .
C7 C 0.64746(13) 0.45756(11) 0.2752(2) 0.0273(5) Uani 1 1 d . . . . .
C8 C 0.65832(13) 0.40053(11) 0.3573(3) 0.0289(6) Uani 1 1 d . . . . .
C9 C 0.67549(14) 0.40475(13) 0.4988(3) 0.0333(6) Uani 1 1 d . . . . .
H9A H 0.6570 0.4427 0.5346 0.040 Uiso 1 1 calc R U . . .
H9B H 0.7252 0.4054 0.5097 0.040 Uiso 1 1 calc R U . . .
C10 C 0.64579(14) 0.35079(12) 0.5713(3) 0.0338(6) Uani 1 1 d . . . . .
H10A H 0.6577 0.3545 0.6634 0.041 Uiso 1 1 calc R U . . .
H10B H 0.6671 0.3134 0.5384 0.041 Uiso 1 1 calc R U . . .
C11 C 0.56805(14) 0.34458(11) 0.5595(3) 0.0313(6) Uani 1 1 d . . . . .
C12 C 0.54258(14) 0.36961(11) 0.4342(2) 0.0290(5) Uani 1 1 d . . . . .
H12 H 0.4951 0.3711 0.4207 0.035 Uiso 1 1 calc R U . . .
C13 C 0.58285(13) 0.38978(11) 0.3410(2) 0.0270(5) Uani 1 1 d . . . . .
C14 C 0.48626(13) 0.42339(12) 0.0803(2) 0.0296(6) Uani 1 1 d . . . . .
C15 C 0.39093(13) 0.36082(13) 0.1533(3) 0.0340(6) Uani 1 1 d . . . . .
C16 C 0.35305(17) 0.41247(16) 0.2154(4) 0.0522(9) Uani 1 1 d . . . . .
H16A H 0.3548 0.4479 0.1591 0.078 Uiso 1 1 calc R U . . .
H16B H 0.3740 0.4222 0.2983 0.078 Uiso 1 1 calc R U . . .
H16C H 0.3058 0.4007 0.2291 0.078 Uiso 1 1 calc R U . . .
C17 C 0.36454(16) 0.34570(14) 0.0199(3) 0.0426(7) Uani 1 1 d . . . . .
H17A H 0.3198 0.3271 0.0271 0.064 Uiso 1 1 calc R U . . .
H17B H 0.3956 0.3175 -0.0223 0.064 Uiso 1 1 calc R U . . .
H17C H 0.3612 0.3827 -0.0312 0.064 Uiso 1 1 calc R U . . .
C18 C 0.39055(18) 0.30454(16) 0.2361(3) 0.0509(8) Uani 1 1 d . . . . .
H18A H 0.4109 0.3136 0.3198 0.076 Uiso 1 1 calc R U . . .
H18B H 0.4166 0.2727 0.1935 0.076 Uiso 1 1 calc R U . . .
H18C H 0.3439 0.2909 0.2486 0.076 Uiso 1 1 calc R U . . .
C19 C 0.59790(14) 0.37404(13) 0.0494(3) 0.0338(6) Uani 1 1 d . . . . .
H19A H 0.6462 0.3765 0.0693 0.051 Uiso 1 1 calc R U . . .
H19B H 0.5918 0.3712 -0.0439 0.051 Uiso 1 1 calc R U . . .
H19C H 0.5786 0.3382 0.0906 0.051 Uiso 1 1 calc R U . . .
C20 C 0.68910(15) 0.30015(12) 0.2730(3) 0.0408(7) Uani 1 1 d . . . . .
H20 H 0.6625 0.2858 0.2035 0.049 Uiso 1 1 calc R U . . .
C21 C 0.78717(15) 0.25815(14) 0.3644(3) 0.0433(7) Uani 1 1 d . . . . .
H21A H 0.8017 0.2455 0.2785 0.065 Uiso 1 1 calc R U . . .
H21B H 0.8025 0.2285 0.4280 0.065 Uiso 1 1 calc R U . . .
H21C H 0.8067 0.2977 0.3844 0.065 Uiso 1 1 calc R U . . .
C22 C 0.54869(16) 0.27765(13) 0.5704(3) 0.0396(6) Uani 1 1 d . . . . .
H22A H 0.5671 0.2555 0.4968 0.059 Uiso 1 1 calc R U . . .
H22B H 0.4993 0.2738 0.5712 0.059 Uiso 1 1 calc R U . . .
H22C H 0.5672 0.2610 0.6503 0.059 Uiso 1 1 calc R U . . .
C23 C 0.53330(16) 0.37986(13) 0.6674(3) 0.0397(7) Uani 1 1 d . . . . .
H23A H 0.5467 0.3631 0.7508 0.060 Uiso 1 1 calc R U . . .
H23B H 0.4842 0.3767 0.6576 0.060 Uiso 1 1 calc R U . . .
H23C H 0.5468 0.4224 0.6628 0.060 Uiso 1 1 calc R U . . .
O1 O 0.52358(9) 0.48377(8) 0.28029(18) 0.0301(4) Uani 1 1 d . . . . .
O2 O 0.45114(10) 0.45572(9) 0.01435(18) 0.0356(4) Uani 1 1 d . . . . .
O3 O 0.46358(9) 0.37603(8) 0.14643(18) 0.0332(4) Uani 1 1 d . . . . .
O4 O 0.70489(9) 0.36095(8) 0.28950(18) 0.0340(4) Uani 1 1 d . . . . .
O5 O 0.71588(11) 0.26203(9) 0.3678(2) 0.0440(5) Uani 1 1 d . . . . .
C24 C 0.44661(13) 0.08106(11) 0.5543(3) 0.0297(6) Uani 1 1 d . . . . .
C25 C 0.46448(14) 0.09093(12) 0.4107(2) 0.0301(6) Uani 1 1 d . . . . .
C26 C 0.41912(15) 0.04717(13) 0.3332(3) 0.0362(6) Uani 1 1 d . . . . .
H26A H 0.4333 0.0480 0.2419 0.043 Uiso 1 1 calc R U . . .
H26B H 0.4261 0.0057 0.3657 0.043 Uiso 1 1 calc R U . . .
C27 C 0.34383(15) 0.06250(15) 0.3412(3) 0.0440(7) Uani 1 1 d . . . . .
H27A H 0.3348 0.0977 0.2852 0.053 Uiso 1 1 calc R U . . .
H27B H 0.3176 0.0280 0.3068 0.053 Uiso 1 1 calc R U . . .
C28 C 0.31857(15) 0.07657(14) 0.4751(3) 0.0421(7) Uani 1 1 d . . . . .
H28 H 0.2782 0.1037 0.4783 0.051 Uiso 1 1 calc R U . . .
C29 C 0.32492(16) 0.03378(14) 0.5871(3) 0.0438(7) Uani 1 1 d . . . . .
H29A H 0.2887 0.0343 0.6528 0.053 Uiso 1 1 calc R U . . .
H29B H 0.3452 -0.0063 0.5707 0.053 Uiso 1 1 calc R U . . .
C30 C 0.36990(14) 0.08755(13) 0.5782(3) 0.0347(6) Uani 1 1 d . . . . .
C31 C 0.37974(14) 0.14259(13) 0.6672(3) 0.0354(6) Uani 1 1 d . . . . .
C32 C 0.35683(16) 0.14242(14) 0.8059(3) 0.0434(7) Uani 1 1 d . . . . .
H32A H 0.3585 0.1010 0.8411 0.052 Uiso 1 1 calc R U . . .
H32B H 0.3098 0.1573 0.8123 0.052 Uiso 1 1 calc R U . . .
C33 C 0.40447(16) 0.18372(14) 0.8813(3) 0.0424(7) Uani 1 1 d . . . . .
H33A H 0.3879 0.1869 0.9709 0.051 Uiso 1 1 calc R U . . .
H33B H 0.4029 0.2246 0.8429 0.051 Uiso 1 1 calc R U . . .
C34 C 0.47820(16) 0.16227(12) 0.8838(3) 0.0373(7) Uani 1 1 d . . . . .
C35 C 0.49769(15) 0.13525(11) 0.7552(2) 0.0309(6) Uani 1 1 d . . . . .
H35 H 0.5429 0.1220 0.7434 0.037 Uiso 1 1 calc R U . . .
C36 C 0.45478(13) 0.12923(11) 0.6586(3) 0.0297(6) Uani 1 1 d . . . . .
C37 C 0.53776(13) 0.07288(12) 0.3914(2) 0.0296(6) Uani 1 1 d . . . . .
C38 C 0.65225(14) 0.09461(13) 0.4680(3) 0.0375(6) Uani 1 1 d . . . . .
C39 C 0.66309(18) 0.03065(16) 0.5150(5) 0.0666(12) Uani 1 1 d . . . . .
H39A H 0.6501 0.0022 0.4473 0.100 Uiso 1 1 calc R U . . .
H39B H 0.6353 0.0235 0.5915 0.100 Uiso 1 1 calc R U . . .
H39C H 0.7109 0.0249 0.5366 0.100 Uiso 1 1 calc R U . . .
C40 C 0.68420(18) 0.10641(17) 0.3381(4) 0.0565(9) Uani 1 1 d . . . . .
H40A H 0.7334 0.1020 0.3448 0.085 Uiso 1 1 calc R U . . .
H40B H 0.6733 0.1475 0.3101 0.085 Uiso 1 1 calc R U . . .
H40C H 0.6667 0.0774 0.2753 0.085 Uiso 1 1 calc R U . . .
C41 C 0.67711(15) 0.14004(15) 0.5653(3) 0.0430(7) Uani 1 1 d . . . . .
H41A H 0.6528 0.1344 0.6466 0.065 Uiso 1 1 calc R U . . .
H41B H 0.6690 0.1809 0.5330 0.065 Uiso 1 1 calc R U . . .
H41C H 0.7256 0.1342 0.5796 0.065 Uiso 1 1 calc R U . . .
C42 C 0.45521(15) 0.15631(13) 0.3674(3) 0.0369(6) Uani 1 1 d . . . . .
H42A H 0.4081 0.1685 0.3811 0.055 Uiso 1 1 calc R U . . .
H42B H 0.4664 0.1598 0.2759 0.055 Uiso 1 1 calc R U . . .
H42C H 0.4852 0.1825 0.4176 0.055 Uiso 1 1 calc R U . . .
C43 C 0.52406(17) 0.21513(15) 0.9200(3) 0.0460(7) Uani 1 1 d . . . . .
H43A H 0.5175 0.2482 0.8587 0.069 Uiso 1 1 calc R U . . .
H43B H 0.5713 0.2020 0.9178 0.069 Uiso 1 1 calc R U . . .
H43C H 0.5128 0.2291 1.0068 0.069 Uiso 1 1 calc R U . . .
C44 C 0.4876(2) 0.11165(15) 0.9834(3) 0.0528(9) Uani 1 1 d . . . . .
H44A H 0.4717 0.1256 1.0676 0.079 Uiso 1 1 calc R U . . .
H44B H 0.5356 0.1010 0.9890 0.079 Uiso 1 1 calc R U . . .
H44C H 0.4615 0.0762 0.9570 0.079 Uiso 1 1 calc R U . . .
C45 C 0.29769(16) 0.21765(15) 0.5986(4) 0.0528(9) Uani 1 1 d . . . . .
H45 H 0.2651 0.2027 0.5397 0.063 Uiso 1 1 calc R U . . .
C46 C 0.32105(19) 0.31595(16) 0.6715(5) 0.0652(10) Uani 1 1 d . . . . .
H46A H 0.3117 0.3309 0.5846 0.098 Uiso 1 1 calc R U . . .
H46B H 0.3695 0.3079 0.6805 0.098 Uiso 1 1 calc R U . . .
H46C H 0.3073 0.3464 0.7347 0.098 Uiso 1 1 calc R U . . .
O6 O 0.47619(10) 0.02451(8) 0.58464(19) 0.0324(4) Uani 1 1 d . . . . .
O7 O 0.55706(10) 0.03356(9) 0.31880(19) 0.0395(5) Uani 1 1 d . . . . .
O8 O 0.57917(9) 0.10694(8) 0.46270(17) 0.0318(4) Uani 1 1 d . . . . .
O9 O 0.36537(10) 0.19888(9) 0.6021(2) 0.0414(5) Uani 1 1 d . . . . .
O10 O 0.28408(11) 0.26148(10) 0.6932(3) 0.0601(7) Uani 1 1 d . . . . .
H6 H 0.4644(19) 0.0185(16) 0.667(4) 0.061(11) Uiso 1 1 d . . . . .
H1 H 0.532(2) 0.4960(19) 0.363(5) 0.071(12) Uiso 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 0.0181 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
_geom_angle_publ_flag
O1 C1 C13 114.5(2) . . ?
O1 C1 C2 104.5(2) . . ?
C13 C1 C2 123.4(2) . . ?
O1 C1 C7 116.6(2) . . ?
C13 C1 C7 85.83(18) . . ?
C2 C1 C7 111.9(2) . . ?
C14 C2 C19 108.8(2) . . ?
C14 C2 C3 110.5(2) . . ?
C19 C2 C3 111.1(2) . . ?
C14 C2 C1 106.9(2) . . ?
C19 C2 C1 112.8(2) . . ?
C3 C2 C1 106.7(2) . . ?
C4 C3 C2 113.2(2) . . ?
C4 C3 H3A 108.9 . . ?
C2 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
C2 C3 H3B 108.9 . . ?
H3A C3 H3B 107.8 . . ?
C5 C4 C3 114.8(2) . . ?
C5 C4 H4A 108.6 . . ?
C3 C4 H4A 108.6 . . ?
C5 C4 H4B 108.6 . . ?
C3 C4 H4B 108.6 . . ?
H4A C4 H4B 107.5 . . ?
C7 C5 C6 59.50(17) . . ?
C7 C5 C4 118.4(2) . . ?
C6 C5 C4 122.8(2) . . ?
C7 C5 H5 115.0 . . ?
C6 C5 H5 115.0 . . ?
C4 C5 H5 115.0 . . ?
C7 C6 C5 59.75(17) . . ?
C7 C6 H6A 117.8 . . ?
C5 C6 H6A 117.8 . . ?
C7 C6 H6B 117.8 . . ?
C5 C6 H6B 117.8 . . ?
H6A C6 H6B 114.9 . . ?
C6 C7 C5 60.75(18) . . ?
C6 C7 C8 131.7(2) . . ?
C5 C7 C8 129.8(2) . . ?
C6 C7 C1 122.3(2) . . ?
C5 C7 C1 121.8(2) . . ?
C8 C7 C1 92.86(19) . . ?
O4 C8 C9 111.5(2) . . ?
O4 C8 C13 118.3(2) . . ?
C9 C8 C13 109.8(2) . . ?
O4 C8 C7 108.4(2) . . ?
C9 C8 C7 121.3(2) . . ?
C13 C8 C7 85.99(19) . . ?
C8 C9 C10 110.1(2) . . ?
C8 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C9 C10 C11 114.3(2) . . ?
C9 C10 H10A 108.7 . . ?
C11 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
C11 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C12 C11 C23 107.2(2) . . ?
C12 C11 C22 109.7(2) . . ?
C23 C11 C22 109.1(2) . . ?
C12 C11 C10 111.6(2) . . ?
C23 C11 C10 110.0(2) . . ?
C22 C11 C10 109.1(2) . . ?
C13 C12 C11 123.6(2) . . ?
C13 C12 H12 118.2 . . ?
C11 C12 H12 118.2 . . ?
C12 C13 C8 124.0(2) . . ?
C12 C13 C1 130.8(2) . . ?
C8 C13 C1 94.4(2) . . ?
O2 C14 O3 124.4(2) . . ?
O2 C14 C2 125.3(2) . . ?
O3 C14 C2 110.3(2) . . ?
O3 C15 C16 109.3(2) . . ?
O3 C15 C18 102.7(2) . . ?
C16 C15 C18 112.2(3) . . ?
O3 C15 C17 109.9(2) . . ?
C16 C15 C17 112.7(3) . . ?
C18 C15 C17 109.6(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C2 C19 H19A 109.5 . . ?
C2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 O5 114.3(2) . . ?
O4 C20 H20 122.8 . . ?
O5 C20 H20 122.8 . . ?
O5 C21 H21A 109.5 . . ?
O5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C11 C22 H22A 109.5 . . ?
C11 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C11 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C11 C23 H23A 109.5 . . ?
C11 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C11 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C1 O1 H1 108(3) . . ?
C14 O3 C15 122.1(2) . . ?
C20 O4 C8 120.0(2) . . ?
C20 O5 C21 113.3(2) . . ?
O6 C24 C36 114.5(2) . . ?
O6 C24 C30 116.8(2) . . ?
C36 C24 C30 85.68(19) . . ?
O6 C24 C25 104.2(2) . . ?
C36 C24 C25 124.1(2) . . ?
C30 C24 C25 111.5(2) . . ?
C37 C25 C42 109.0(2) . . ?
C37 C25 C26 108.7(2) . . ?
C42 C25 C26 111.8(2) . . ?
C37 C25 C24 107.9(2) . . ?
C42 C25 C24 112.9(2) . . ?
C26 C25 C24 106.3(2) . . ?
C27 C26 C25 113.4(2) . . ?
C27 C26 H26A 108.9 . . ?
C25 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
C25 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C28 C27 C26 114.7(2) . . ?
C28 C27 H27A 108.6 . . ?
C26 C27 H27A 108.6 . . ?
C28 C27 H27B 108.6 . . ?
C26 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
C30 C28 C29 59.5(2) . . ?
C30 C28 C27 118.0(3) . . ?
C29 C28 C27 123.7(3) . . ?
C30 C28 H28 114.8 . . ?
C29 C28 H28 114.8 . . ?
C27 C28 H28 114.8 . . ?
C30 C29 C28 59.9(2) . . ?
C30 C29 H29A 117.8 . . ?
C28 C29 H29A 117.8 . . ?
C30 C29 H29B 117.8 . . ?
C28 C29 H29B 117.8 . . ?
H29A C29 H29B 114.9 . . ?
C29 C30 C28 60.6(2) . . ?
C29 C30 C31 132.1(3) . . ?
C28 C30 C31 130.0(3) . . ?
C29 C30 C24 121.5(2) . . ?
C28 C30 C24 122.4(2) . . ?
C31 C30 C24 92.7(2) . . ?
O9 C31 C32 112.9(2) . . ?
O9 C31 C36 109.5(2) . . ?
C32 C31 C36 110.4(2) . . ?
O9 C31 C30 112.1(2) . . ?
C32 C31 C30 122.1(3) . . ?
C36 C31 C30 86.2(2) . . ?
C31 C32 C33 107.6(2) . . ?
C31 C32 H32A 110.2 . . ?
C33 C32 H32A 110.2 . . ?
C31 C32 H32B 110.2 . . ?
C33 C32 H32B 110.2 . . ?
H32A C32 H32B 108.5 . . ?
C32 C33 C34 114.1(2) . . ?
C32 C33 H33A 108.7 . . ?
C34 C33 H33A 108.7 . . ?
C32 C33 H33B 108.7 . . ?
C34 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C35 C34 C43 111.7(2) . . ?
C35 C34 C33 110.4(2) . . ?
C43 C34 C33 109.3(2) . . ?
C35 C34 C44 106.0(2) . . ?
C43 C34 C44 108.7(3) . . ?
C33 C34 C44 110.6(3) . . ?
C36 C35 C34 123.2(3) . . ?
C36 C35 H35 118.4 . . ?
C34 C35 H35 118.4 . . ?
C35 C36 C31 124.3(2) . . ?
C35 C36 C24 132.6(2) . . ?
C31 C36 C24 94.3(2) . . ?
O7 C37 O8 123.8(2) . . ?
O7 C37 C25 124.8(2) . . ?
O8 C37 C25 111.3(2) . . ?
O8 C38 C41 102.8(2) . . ?
O8 C38 C40 110.1(3) . . ?
C41 C38 C40 110.3(3) . . ?
O8 C38 C39 109.0(2) . . ?
C41 C38 C39 111.2(3) . . ?
C40 C38 C39 113.0(3) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C25 C42 H42A 109.5 . . ?
C25 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C25 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C34 C43 H43A 109.5 . . ?
C34 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C34 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C34 C44 H44A 109.5 . . ?
C34 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C34 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O9 C45 O10 111.7(3) . . ?
O9 C45 H45 124.2 . . ?
O10 C45 H45 124.2 . . ?
O10 C46 H46A 109.5 . . ?
O10 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O10 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C24 O6 H6 104(2) . . ?
C37 O8 C38 121.1(2) . . ?
C45 O9 C31 117.1(2) . . ?
C45 O10 C46 112.0(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.417(3) . ?
C1 C13 1.523(3) . ?
C1 C2 1.542(3) . ?
C1 C7 1.543(4) . ?
C2 C14 1.522(4) . ?
C2 C19 1.536(4) . ?
C2 C3 1.540(4) . ?
C3 C4 1.538(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.514(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C7 1.495(4) . ?
C5 C6 1.510(4) . ?
C5 H5 1.0000 . ?
C6 C7 1.491(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.540(3) . ?
C8 O4 1.454(3) . ?
C8 C9 1.513(4) . ?
C8 C13 1.522(3) . ?
C9 C10 1.531(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.549(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.503(4) . ?
C11 C23 1.531(4) . ?
C11 C22 1.536(4) . ?
C12 C13 1.332(4) . ?
C12 H12 0.9500 . ?
C14 O2 1.211(3) . ?
C14 O3 1.333(3) . ?
C15 O3 1.478(3) . ?
C15 C16 1.513(4) . ?
C15 C18 1.516(4) . ?
C15 C17 1.520(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 O4 1.394(3) . ?
C20 O5 1.402(4) . ?
C20 H20 0.9500 . ?
C21 O5 1.413(3) . ?
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 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
O1 H1 0.92(5) . ?
C24 O6 1.419(3) . ?
C24 C36 1.531(4) . ?
C24 C30 1.545(4) . ?
C24 C25 1.550(4) . ?
C25 C37 1.517(4) . ?
C25 C42 1.528(4) . ?
C25 C26 1.548(4) . ?
C26 C27 1.530(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.512(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C30 1.497(4) . ?
C28 C29 1.508(5) . ?
C28 H28 1.0000 . ?
C29 C30 1.490(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.543(4) . ?
C31 O9 1.448(4) . ?
C31 C32 1.513(4) . ?
C31 C36 1.517(4) . ?
C32 C33 1.530(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.535(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.515(4) . ?
C34 C43 1.529(4) . ?
C34 C44 1.538(4) . ?
C35 C36 1.322(4) . ?
C35 H35 0.9500 . ?
C37 O7 1.215(3) . ?
C37 O8 1.338(3) . ?
C38 O8 1.473(3) . ?
C38 C41 1.510(4) . ?
C38 C40 1.515(5) . ?
C38 C39 1.515(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 O9 1.403(4) . ?
C45 O10 1.409(4) . ?
C45 H45 0.9500 . ?
C46 O10 1.429(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
O6 H6 0.90(4) . ?
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
O6 H6 O7 0.90(4) 2.00(4) 2.832(3) 153(3) 2_655
O1 H1 O2 0.92(5) 1.93(5) 2.824(3) 164(4) 2_665
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
_geom_torsion_publ_flag
O1 C1 C2 C14 -45.3(3) . . . . ?
C13 C1 C2 C14 87.8(3) . . . . ?
C7 C1 C2 C14 -172.4(2) . . . . ?
O1 C1 C2 C19 -164.8(2) . . . . ?
C13 C1 C2 C19 -31.7(4) . . . . ?
C7 C1 C2 C19 68.1(3) . . . . ?
O1 C1 C2 C3 73.0(2) . . . . ?
C13 C1 C2 C3 -153.9(2) . . . . ?
C7 C1 C2 C3 -54.1(3) . . . . ?
C14 C2 C3 C4 -178.3(2) . . . . ?
C19 C2 C3 C4 -57.5(3) . . . . ?
C1 C2 C3 C4 65.8(3) . . . . ?
C2 C3 C4 C5 -43.6(3) . . . . ?
C3 C4 C5 C7 10.4(4) . . . . ?
C3 C4 C5 C6 -59.8(4) . . . . ?
C4 C5 C6 C7 106.1(3) . . . . ?
C5 C6 C7 C8 118.9(3) . . . . ?
C5 C6 C7 C1 -111.1(3) . . . . ?
C4 C5 C7 C6 -113.3(3) . . . . ?
C6 C5 C7 C8 -121.8(3) . . . . ?
C4 C5 C7 C8 124.9(3) . . . . ?
C6 C5 C7 C1 111.9(3) . . . . ?
C4 C5 C7 C1 -1.4(4) . . . . ?
O1 C1 C7 C6 -22.5(3) . . . . ?
C13 C1 C7 C6 -137.8(2) . . . . ?
C2 C1 C7 C6 97.8(3) . . . . ?
O1 C1 C7 C5 -95.8(3) . . . . ?
C13 C1 C7 C5 148.9(2) . . . . ?
C2 C1 C7 C5 24.5(3) . . . . ?
O1 C1 C7 C8 122.6(2) . . . . ?
C13 C1 C7 C8 7.24(19) . . . . ?
C2 C1 C7 C8 -117.2(2) . . . . ?
C6 C7 C8 O4 -109.2(3) . . . . ?
C5 C7 C8 O4 -25.5(4) . . . . ?
C1 C7 C8 O4 111.2(2) . . . . ?
C6 C7 C8 C9 21.6(4) . . . . ?
C5 C7 C8 C9 105.3(3) . . . . ?
C1 C7 C8 C9 -118.0(2) . . . . ?
C6 C7 C8 C13 132.3(3) . . . . ?
C5 C7 C8 C13 -144.0(3) . . . . ?
C1 C7 C8 C13 -7.25(19) . . . . ?
O4 C8 C9 C10 -82.4(3) . . . . ?
C13 C8 C9 C10 50.6(3) . . . . ?
C7 C8 C9 C10 148.2(2) . . . . ?
C8 C9 C10 C11 -58.5(3) . . . . ?
C9 C10 C11 C12 29.4(3) . . . . ?
C9 C10 C11 C23 -89.6(3) . . . . ?
C9 C10 C11 C22 150.8(2) . . . . ?
C23 C11 C12 C13 125.9(3) . . . . ?
C22 C11 C12 C13 -115.8(3) . . . . ?
C10 C11 C12 C13 5.3(4) . . . . ?
C11 C12 C13 C8 -11.2(4) . . . . ?
C11 C12 C13 C1 -146.0(3) . . . . ?
O4 C8 C13 C12 111.2(3) . . . . ?
C9 C8 C13 C12 -18.2(3) . . . . ?
C7 C8 C13 C12 -140.1(3) . . . . ?
O4 C8 C13 C1 -101.4(2) . . . . ?
C9 C8 C13 C1 129.2(2) . . . . ?
C7 C8 C13 C1 7.35(19) . . . . ?
O1 C1 C13 C12 19.0(4) . . . . ?
C2 C1 C13 C12 -110.0(3) . . . . ?
C7 C1 C13 C12 136.5(3) . . . . ?
O1 C1 C13 C8 -124.8(2) . . . . ?
C2 C1 C13 C8 106.2(3) . . . . ?
C7 C1 C13 C8 -7.34(19) . . . . ?
C19 C2 C14 O2 -118.6(3) . . . . ?
C3 C2 C14 O2 3.6(4) . . . . ?
C1 C2 C14 O2 119.4(3) . . . . ?
C19 C2 C14 O3 61.5(3) . . . . ?
C3 C2 C14 O3 -176.3(2) . . . . ?
C1 C2 C14 O3 -60.6(3) . . . . ?
O2 C14 O3 C15 -4.7(4) . . . . ?
C2 C14 O3 C15 175.3(2) . . . . ?
C16 C15 O3 C14 -61.3(3) . . . . ?
C18 C15 O3 C14 179.5(2) . . . . ?
C17 C15 O3 C14 62.9(3) . . . . ?
O5 C20 O4 C8 -94.1(3) . . . . ?
C9 C8 O4 C20 93.3(3) . . . . ?
C13 C8 O4 C20 -35.3(3) . . . . ?
C7 C8 O4 C20 -130.8(2) . . . . ?
O4 C20 O5 C21 -67.2(3) . . . . ?
O6 C24 C25 C37 -43.1(3) . . . . ?
C36 C24 C25 C37 90.3(3) . . . . ?
C30 C24 C25 C37 -170.0(2) . . . . ?
O6 C24 C25 C42 -163.7(2) . . . . ?
C36 C24 C25 C42 -30.3(3) . . . . ?
C30 C24 C25 C42 69.4(3) . . . . ?
O6 C24 C25 C26 73.3(2) . . . . ?
C36 C24 C25 C26 -153.3(2) . . . . ?
C30 C24 C25 C26 -53.6(3) . . . . ?
C37 C25 C26 C27 -177.8(2) . . . . ?
C42 C25 C26 C27 -57.4(3) . . . . ?
C24 C25 C26 C27 66.3(3) . . . . ?
C25 C26 C27 C28 -45.7(4) . . . . ?
C26 C27 C28 C30 13.2(4) . . . . ?
C26 C27 C28 C29 -57.1(4) . . . . ?
C27 C28 C29 C30 105.2(3) . . . . ?
C28 C29 C30 C31 119.1(4) . . . . ?
C28 C29 C30 C24 -112.1(3) . . . . ?
C27 C28 C30 C29 -114.6(3) . . . . ?
C29 C28 C30 C31 -122.1(3) . . . . ?
C27 C28 C30 C31 123.3(3) . . . . ?
C29 C28 C30 C24 110.6(3) . . . . ?
C27 C28 C30 C24 -3.9(4) . . . . ?
O6 C24 C30 C29 -21.1(4) . . . . ?
C36 C24 C30 C29 -136.5(3) . . . . ?
C25 C24 C30 C29 98.5(3) . . . . ?
O6 C24 C30 C28 -94.1(3) . . . . ?
C36 C24 C30 C28 150.6(3) . . . . ?
C25 C24 C30 C28 25.5(3) . . . . ?
O6 C24 C30 C31 123.5(2) . . . . ?
C36 C24 C30 C31 8.2(2) . . . . ?
C25 C24 C30 C31 -116.9(2) . . . . ?
C29 C30 C31 O9 -120.5(3) . . . . ?
C28 C30 C31 O9 -36.5(4) . . . . ?
C24 C30 C31 O9 101.2(2) . . . . ?
C29 C30 C31 C32 18.3(5) . . . . ?
C28 C30 C31 C32 102.3(4) . . . . ?
C24 C30 C31 C32 -120.0(3) . . . . ?
C29 C30 C31 C36 130.1(3) . . . . ?
C28 C30 C31 C36 -145.9(3) . . . . ?
C24 C30 C31 C36 -8.2(2) . . . . ?
O9 C31 C32 C33 -71.9(3) . . . . ?
C36 C31 C32 C33 51.0(3) . . . . ?
C30 C31 C32 C33 149.7(3) . . . . ?
C31 C32 C33 C34 -63.2(3) . . . . ?
C32 C33 C34 C35 37.9(3) . . . . ?
C32 C33 C34 C43 161.2(3) . . . . ?
C32 C33 C34 C44 -79.1(3) . . . . ?
C43 C34 C35 C36 -124.8(3) . . . . ?
C33 C34 C35 C36 -2.9(4) . . . . ?
C44 C34 C35 C36 117.0(3) . . . . ?
C34 C35 C36 C31 -6.2(4) . . . . ?
C34 C35 C36 C24 -144.9(3) . . . . ?
O9 C31 C36 C35 105.4(3) . . . . ?
C32 C31 C36 C35 -19.5(4) . . . . ?
C30 C31 C36 C35 -142.5(3) . . . . ?
O9 C31 C36 C24 -103.8(2) . . . . ?
C32 C31 C36 C24 131.3(2) . . . . ?
C30 C31 C36 C24 8.3(2) . . . . ?
O6 C24 C36 C35 20.9(4) . . . . ?
C30 C24 C36 C35 138.5(3) . . . . ?
C25 C24 C36 C35 -108.4(3) . . . . ?
O6 C24 C36 C31 -125.9(2) . . . . ?
C30 C24 C36 C31 -8.3(2) . . . . ?
C25 C24 C36 C31 104.8(3) . . . . ?
C42 C25 C37 O7 -116.7(3) . . . . ?
C26 C25 C37 O7 5.4(4) . . . . ?
C24 C25 C37 O7 120.3(3) . . . . ?
C42 C25 C37 O8 61.7(3) . . . . ?
C26 C25 C37 O8 -176.2(2) . . . . ?
C24 C25 C37 O8 -61.3(3) . . . . ?
O7 C37 O8 C38 -6.5(4) . . . . ?
C25 C37 O8 C38 175.0(2) . . . . ?
C41 C38 O8 C37 -175.9(2) . . . . ?
C40 C38 O8 C37 66.6(3) . . . . ?
C39 C38 O8 C37 -57.9(4) . . . . ?
O10 C45 O9 C31 99.5(3) . . . . ?
C32 C31 O9 C45 -57.7(3) . . . . ?
C36 C31 O9 C45 178.8(2) . . . . ?
C30 C31 O9 C45 85.0(3) . . . . ?
O9 C45 O10 C46 64.4(4) . . . . ?
