#------------------------------------------------------------------------------
#$Date: 2020-09-06 10:15:12 +0200 (dom 06 de sep de 2020) $
#$Revision: 255963 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/69/7126965.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_7126965
loop_
_publ_author_name
'Zhang, Da-Wei'
'Fan, Hui-Lan'
'Zhang, Wenzhao'
'Li, Cheng-Ji'
'Luo, Sanzhong'
'Qin, Hong-Bo'
_publ_section_title
;
 Collective enantioselective total synthesis of (+)-sinensilactam A,
 (+)-lingzhilactone B and (-)-lingzhiol: divergent reactivity of styrene.
;
_journal_issue                   69
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10066
_journal_page_last               10069
_journal_paper_doi               10.1039/d0cc04064a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C22 H25 N O8'
_chemical_formula_sum            'C22 H25 N O8'
_chemical_formula_weight         431.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-01-03 deposited with the CCDC.	2020-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.6950(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.9306(14)
_cell_length_b                   11.0428(8)
_cell_length_c                   21.1989(16)
_cell_measurement_reflns_used    6817
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      2.37
_cell_volume                     4026.3(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            44978
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.214
_diffrn_reflns_theta_min         1.214
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.7462
_exptl_transmission_factor_min   0.6715
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         12107
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0488
_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)+(0.0576P)²+0.6560P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1259
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8143
_reflns_number_total             12107
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc04064a2.cif
_cod_data_source_block           mo_v40261_0m
_cod_depositor_comments
'Adding full bibliography for 7126964--7126965.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7126965
_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   0.969
_shelx_estimated_absorpt_t_max   0.981
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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
O1 O 0.02857(7) 0.91503(11) -0.04834(6) 0.0280(3) Uani 1 1 d . . . . .
O2 O 0.17181(6) 0.54976(9) 0.08492(5) 0.0196(2) Uani 1 1 d . . . . .
O3 O 0.28648(7) 0.25045(9) 0.06226(6) 0.0196(2) Uani 1 1 d . . . . .
H3 H 0.2412(11) 0.2614(17) 0.0298(10) 0.029 Uiso 1 1 d . U . . .
O4 O 0.44988(6) 0.33115(10) 0.21806(5) 0.0179(2) Uani 1 1 d . . . . .
O5 O 0.36685(6) 0.56058(10) 0.03606(6) 0.0235(2) Uani 1 1 d . . . . .
O6 O 0.19592(6) 0.35479(10) 0.19888(5) 0.0193(2) Uani 1 1 d . . . . .
O7 O 0.20023(6) 0.54085(10) 0.24122(6) 0.0242(2) Uani 1 1 d . . . . .
O8 O 0.33233(6) 0.82693(10) 0.13699(6) 0.0235(2) Uani 1 1 d . . . . .
O9 O 0.04478(6) 0.41911(9) 0.46549(5) 0.0200(2) Uani 1 1 d . . . . .
O10 O 0.43811(6) 1.03168(10) 0.71450(5) 0.0173(2) Uani 1 1 d . . . . .
O11 O 0.17110(6) 0.79103(9) 0.58391(5) 0.0188(2) Uani 1 1 d . . . . .
O12 O 0.36131(6) 0.79878(10) 0.52553(5) 0.0218(2) Uani 1 1 d . . . . .
O13 O 0.27973(6) 1.09339(9) 0.55570(5) 0.0163(2) Uani 1 1 d . . . . .
H32 H 0.2364(11) 1.0822(17) 0.5229(10) 0.024 Uiso 1 1 d . U . . .
O14 O 0.18290(6) 0.99943(9) 0.69024(6) 0.0189(2) Uani 1 1 d . . . . .
O15 O 0.18941(7) 0.81636(10) 0.73661(6) 0.0270(3) Uani 1 1 d . . . . .
O16 O 0.34402(6) 0.53277(9) 0.65335(6) 0.0203(2) Uani 1 1 d . . . . .
N1 N 0.38531(7) 0.39045(11) 0.10301(6) 0.0143(2) Uani 1 1 d . . . . .
N2 N 0.37782(7) 0.95329(11) 0.60288(6) 0.0132(2) Uani 1 1 d . . . . .
C1 C 0.49682(10) 0.47976(17) 0.10453(10) 0.0339(4) Uani 1 1 d . . . . .
H1 H 0.5198 0.5511 0.1344 0.041 Uiso 1 1 calc R U . . .
H9 H 0.5141 0.4789 0.0664 0.041 Uiso 1 1 calc R U . . .
C2 C 0.40937(9) 0.48317(14) 0.07591(8) 0.0186(3) Uani 1 1 d . . . . .
C3 C 0.30704(8) 0.36479(12) 0.09513(7) 0.0135(3) Uani 1 1 d . . . . .
H13 H 0.2704 0.4285 0.0660 0.016 Uiso 1 1 calc R U . . .
C4 C 0.30539(8) 0.35854(12) 0.16736(7) 0.0134(3) Uani 1 1 d . . . . .
C5 C 0.29970(8) 0.48046(13) 0.20304(7) 0.0140(3) Uani 1 1 d . . . . .
C6 C 0.29773(8) 0.60225(13) 0.16769(7) 0.0152(3) Uani 1 1 d . . . . .
H16 H 0.3092 0.6675 0.2026 0.018 Uiso 1 1 calc R U . . .
H17 H 0.3394 0.6029 0.1510 0.018 Uiso 1 1 calc R U . . .
C7 C 0.22108(8) 0.62983(13) 0.10712(7) 0.0148(3) Uani 1 1 d . . . . .
C8 C 0.20352(9) 0.75418(13) 0.07667(7) 0.0153(3) Uani 1 1 d . . . . .
C9 C 0.12644(9) 0.77479(14) 0.02849(7) 0.0168(3) Uani 1 1 d . . . . .
H23 H 0.0903 0.7097 0.0154 0.020 Uiso 1 1 calc R U . . .
C10 C 0.10240(9) 0.88795(14) -0.00011(8) 0.0203(3) Uani 1 1 d . . . . .
C11 C -0.02842(10) 0.82301(18) -0.06348(10) 0.0369(5) Uani 1 1 d . . . . .
H24 H -0.0138 0.7533 -0.0841 0.055 Uiso 1 1 calc R U . . .
H2 H -0.0789 0.8542 -0.0963 0.055 Uiso 1 1 calc R U . . .
H25 H -0.0320 0.7979 -0.0206 0.055 Uiso 1 1 calc R U . . .
C12 C 0.44699(9) 0.31501(14) 0.15088(7) 0.0171(3) Uani 1 1 d . . . . .
H12 H 0.4382 0.2280 0.1366 0.021 Uiso 1 1 calc R U . . .
C13 C 0.37863(8) 0.29373(13) 0.22173(7) 0.0166(3) Uani 1 1 d . . . . .
H8 H 0.3726 0.2037 0.2187 0.020 Uiso 1 1 calc R U . . .
C14 C 0.38520(9) 0.34119(15) 0.29106(7) 0.0219(3) Uani 1 1 d . . . . .
H7 H 0.4380 0.3280 0.3280 0.026 Uiso 1 1 calc R U . . .
H6 H 0.3466 0.3023 0.3048 0.026 Uiso 1 1 calc R U . . .
C15 C 0.36809(9) 0.47598(14) 0.27637(7) 0.0199(3) Uani 1 1 d . . . . .
H5 H 0.4141 0.5191 0.2767 0.024 Uiso 1 1 calc R U . . .
H4 H 0.3529 0.5133 0.3114 0.024 Uiso 1 1 calc R U . . .
C16 C 0.52074(9) 0.36296(15) 0.14680(9) 0.0233(3) Uani 1 1 d . . . . .
H10 H 0.5615 0.3794 0.1939 0.028 Uiso 1 1 calc R U . . .
H11 H 0.5411 0.3034 0.1236 0.028 Uiso 1 1 calc R U . . .
C17 C 0.23028(8) 0.29067(13) 0.15879(7) 0.0164(3) Uani 1 1 d . . . . .
H14 H 0.1933 0.2883 0.1092 0.020 Uiso 1 1 calc R U . . .
H15 H 0.2428 0.2064 0.1757 0.020 Uiso 1 1 calc R U . . .
C18 C 0.22655(9) 0.46623(14) 0.21546(7) 0.0173(3) Uani 1 1 d . . . . .
C19 C 0.25677(9) 0.85069(13) 0.09399(8) 0.0182(3) Uani 1 1 d . . . . .
C20 C 0.38553(10) 0.92632(15) 0.16111(9) 0.0274(4) Uani 1 1 d . . . . .
H19 H 0.3904 0.9652 0.1215 0.041 Uiso 1 1 calc R U . . .
H20 H 0.4365 0.8965 0.1937 0.041 Uiso 1 1 calc R U . . .
H18 H 0.3661 0.9853 0.1846 0.041 Uiso 1 1 calc R U . . .
C21 C 0.23120(10) 0.96490(14) 0.06506(8) 0.0243(3) Uani 1 1 d . . . . .
H22 H 0.2667 1.0308 0.0776 0.029 Uiso 1 1 calc R U . . .
C22 C 0.15528(11) 0.98311(14) 0.01865(9) 0.0253(4) Uani 1 1 d . . . . .
H21 H 0.1389 1.0612 -0.0007 0.030 Uiso 1 1 calc R U . . .
C23 C 0.02445(9) 0.29636(13) 0.44440(8) 0.0210(3) Uani 1 1 d . . . . .
H28 H 0.0572 0.2660 0.4222 0.031 Uiso 1 1 calc R U . . .
H26 H -0.0303 0.2923 0.4114 0.031 Uiso 1 1 calc R U . . .
H50 H 0.0326 0.2466 0.4851 0.031 Uiso 1 1 calc R U . . .
C24 C 0.11973(8) 0.43916(13) 0.51367(7) 0.0157(3) Uani 1 1 d . . . . .
C25 C 0.13817(9) 0.55713(13) 0.53724(7) 0.0156(3) Uani 1 1 d . . . . .
H49 H 0.0993 0.6180 0.5200 0.019 Uiso 1 1 calc R U . . .
C26 C 0.21264(8) 0.58844(12) 0.58579(7) 0.0136(3) Uani 1 1 d . . . . .
C27 C 0.22325(8) 0.71690(13) 0.61111(7) 0.0140(3) Uani 1 1 d . . . . .
C28 C 0.29670(8) 0.75474(12) 0.67297(7) 0.0141(3) Uani 1 1 d . . . . .
H43 H 0.3404 0.7551 0.6589 0.017 Uiso 1 1 calc R U . . .
H42 H 0.3085 0.6935 0.7101 0.017 Uiso 1 1 calc R U . . .
C29 C 0.29192(8) 0.87945(12) 0.70263(7) 0.0129(3) Uani 1 1 d . . . . .
C30 C 0.29496(8) 0.99706(12) 0.66256(7) 0.0115(3) Uani 1 1 d . . . . .
C31 C 0.36546(8) 1.07016(13) 0.71474(7) 0.0138(3) Uani 1 1 d . . . . .
H35 H 0.3575 1.1594 0.7073 0.017 Uiso 1 1 calc R U . . .
C32 C 0.43790(8) 1.03487(13) 0.64800(7) 0.0162(3) Uani 1 1 d . . . . .
H34 H 0.4295 1.1191 0.6289 0.019 Uiso 1 1 calc R U . . .
C33 C 0.51274(9) 0.98115(15) 0.64964(9) 0.0234(3) Uani 1 1 d . . . . .
H29 H 0.5393 0.9308 0.6916 0.028 Uiso 1 1 calc R U . . .
H27 H 0.5487 1.0457 0.6489 0.028 Uiso 1 1 calc R U . . .
C34 C 0.40166(9) 0.87651(13) 0.56618(7) 0.0158(3) Uani 1 1 d . . . . .
C35 C 0.48575(9) 0.90388(15) 0.58383(8) 0.0217(3) Uani 1 1 d . . . . .
H30 H 0.4910 0.9490 0.5457 0.026 Uiso 1 1 calc R U . . .
H31 H 0.5165 0.8283 0.5925 0.026 Uiso 1 1 calc R U . . .
C36 C 0.29904(8) 0.98165(12) 0.59195(7) 0.0120(3) Uani 1 1 d . . . . .
H33 H 0.2627 0.9165 0.5642 0.014 Uiso 1 1 calc R U . . .
C37 C 0.37041(9) 1.03214(13) 0.78541(7) 0.0186(3) Uani 1 1 d . . . . .
H36 H 0.3292 1.0711 0.7955 0.022 Uiso 1 1 calc R U . . .
H37 H 0.4218 1.0521 0.8228 0.022 Uiso 1 1 calc R U . . .
C38 C 0.35833(9) 0.89503(13) 0.77684(7) 0.0186(3) Uani 1 1 d . . . . .
H38 H 0.3428 0.8615 0.8125 0.022 Uiso 1 1 calc R U . . .
H39 H 0.4064 0.8540 0.7806 0.022 Uiso 1 1 calc R U . . .
C39 C 0.21818(8) 1.06245(13) 0.65072(8) 0.0159(3) Uani 1 1 d . . . . .
H40 H 0.2288 1.1477 0.6663 0.019 Uiso 1 1 calc R U . . .
H41 H 0.1826 1.0618 0.6007 0.019 Uiso 1 1 calc R U . . .
C40 C 0.21639(9) 0.89007(13) 0.71105(7) 0.0176(3) Uani 1 1 d . . . . .
C41 C 0.27065(8) 0.49806(13) 0.60928(7) 0.0148(3) Uani 1 1 d . . . . .
C42 C 0.40402(9) 0.44319(14) 0.67745(8) 0.0193(3) Uani 1 1 d . . . . .
H44 H 0.3906 0.3809 0.7036 0.029 Uiso 1 1 calc R U . . .
H46 H 0.4533 0.4814 0.7077 0.029 Uiso 1 1 calc R U . . .
H45 H 0.4092 0.4059 0.6376 0.029 Uiso 1 1 calc R U . . .
C43 C 0.25152(9) 0.37989(13) 0.58573(7) 0.0162(3) Uani 1 1 d . . . . .
H47 H 0.2902 0.3186 0.6021 0.019 Uiso 1 1 calc R U . . .
C44 C 0.17660(9) 0.35010(13) 0.53853(7) 0.0174(3) Uani 1 1 d . . . . .
H48 H 0.1643 0.2688 0.5233 0.021 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C10 O1 C11 116.93(12) . . ?
C3 O3 H3 104.3(13) . . ?
C12 O4 C13 111.99(11) . . ?
C18 O6 C17 110.49(11) . . ?
C19 O8 C20 118.46(13) . . ?
C24 O9 C23 116.37(12) . . ?
C32 O10 C31 113.10(10) . . ?
C36 O13 H32 105.3(13) . . ?
C40 O14 C39 110.59(11) . . ?
C41 O16 C42 118.64(11) . . ?
C2 N1 C3 127.83(12) . . ?
C2 N1 C12 114.83(12) . . ?
C3 N1 C12 117.06(11) . . ?
C34 N2 C36 127.96(12) . . ?
C34 N2 C32 114.26(12) . . ?
C36 N2 C32 116.29(11) . . ?
C2 C1 C16 105.30(13) . . ?
C2 C1 H1 110.7 . . ?
C16 C1 H1 110.7 . . ?
C2 C1 H9 110.7 . . ?
C16 C1 H9 110.7 . . ?
H1 C1 H9 108.8 . . ?
O5 C2 N1 125.43(14) . . ?
O5 C2 C1 125.83(14) . . ?
N1 C2 C1 108.70(13) . . ?
O3 C3 N1 106.80(11) . . ?
O3 C3 C4 109.42(11) . . ?
N1 C3 C4 109.73(11) . . ?
O3 C3 H13 110.3 . . ?
N1 C3 H13 110.3 . . ?
C4 C3 H13 110.3 . . ?
C3 C4 C17 107.62(11) . . ?
C3 C4 C13 111.91(11) . . ?
C17 C4 C13 110.74(11) . . ?
C3 C4 C5 118.21(11) . . ?
C17 C4 C5 103.12(11) . . ?
C13 C4 C5 104.87(11) . . ?
C18 C5 C6 109.70(12) . . ?
C18 C5 C15 105.18(11) . . ?
C6 C5 C15 110.92(12) . . ?
C18 C5 C4 104.20(11) . . ?
C6 C5 C4 120.64(11) . . ?
C15 C5 C4 104.98(11) . . ?
C7 C6 C5 114.23(12) . . ?
C7 C6 H16 108.7 . . ?
C5 C6 H16 108.7 . . ?
C7 C6 H17 108.7 . . ?
C5 C6 H17 108.7 . . ?
H16 C6 H17 107.6 . . ?
O2 C7 C8 120.01(13) . . ?
O2 C7 C6 119.08(13) . . ?
C8 C7 C6 120.85(12) . . ?
C19 C8 C9 118.68(13) . . ?
C19 C8 C7 125.30(13) . . ?
C9 C8 C7 115.99(13) . . ?
C10 C9 C8 121.12(14) . . ?
C10 C9 H23 119.4 . . ?
C8 C9 H23 119.4 . . ?
O1 C10 C9 124.69(15) . . ?
O1 C10 C22 115.76(14) . . ?
C9 C10 C22 119.53(15) . . ?
O1 C11 H24 109.5 . . ?
O1 C11 H2 109.5 . . ?
H24 C11 H2 109.5 . . ?
O1 C11 H25 109.5 . . ?
H24 C11 H25 109.5 . . ?
H2 C11 H25 109.5 . . ?
O4 C12 N1 108.30(11) . . ?
O4 C12 C16 111.19(13) . . ?
N1 C12 C16 104.43(11) . . ?
O4 C12 H12 110.9 . . ?
N1 C12 H12 110.9 . . ?
C16 C12 H12 110.9 . . ?
O4 C13 C14 104.67(12) . . ?
O4 C13 C4 113.04(11) . . ?
C14 C13 C4 104.21(12) . . ?
O4 C13 H8 111.5 . . ?
C14 C13 H8 111.5 . . ?
C4 C13 H8 111.5 . . ?
C13 C14 C15 102.40(12) . . ?
C13 C14 H7 111.3 . . ?
C15 C14 H7 111.3 . . ?
C13 C14 H6 111.3 . . ?
C15 C14 H6 111.3 . . ?
H7 C14 H6 109.2 . . ?
C14 C15 C5 104.61(12) . . ?
C14 C15 H5 110.8 . . ?
C5 C15 H5 110.8 . . ?
C14 C15 H4 110.8 . . ?
C5 C15 H4 110.8 . . ?
H5 C15 H4 108.9 . . ?
C1 C16 C12 105.77(12) . . ?
C1 C16 H10 110.6 . . ?
C12 C16 H10 110.6 . . ?
C1 C16 H11 110.6 . . ?
C12 C16 H11 110.6 . . ?
H10 C16 H11 108.7 . . ?
O6 C17 C4 108.00(11) . . ?
O6 C17 H14 110.1 . . ?
C4 C17 H14 110.1 . . ?
O6 C17 H15 110.1 . . ?
C4 C17 H15 110.1 . . ?
H14 C17 H15 108.4 . . ?
O7 C18 O6 122.01(14) . . ?
O7 C18 C5 125.87(14) . . ?
O6 C18 C5 111.95(12) . . ?
O8 C19 C21 122.80(14) . . ?
O8 C19 C8 117.80(13) . . ?
C21 C19 C8 119.36(14) . . ?
O8 C20 H19 109.5 . . ?
O8 C20 H20 109.5 . . ?
H19 C20 H20 109.5 . . ?
O8 C20 H18 109.5 . . ?
H19 C20 H18 109.5 . . ?
H20 C20 H18 109.5 . . ?
C22 C21 C19 120.84(15) . . ?
C22 C21 H22 119.6 . . ?
C19 C21 H22 119.6 . . ?
C21 C22 C10 120.42(15) . . ?
C21 C22 H21 119.8 . . ?
C10 C22 H21 119.8 . . ?
O9 C23 H28 109.5 . . ?
O9 C23 H26 109.5 . . ?
H28 C23 H26 109.5 . . ?
O9 C23 H50 109.5 . . ?
H28 C23 H50 109.5 . . ?
H26 C23 H50 109.5 . . ?
O9 C24 C25 116.40(13) . . ?
O9 C24 C44 124.26(13) . . ?
C25 C24 C44 119.33(14) . . ?
C24 C25 C26 121.48(13) . . ?
C24 C25 H49 119.3 . . ?
C26 C25 H49 119.3 . . ?
C25 C26 C41 118.78(13) . . ?
C25 C26 C27 116.13(13) . . ?
C41 C26 C27 125.04(13) . . ?
O11 C27 C26 120.15(13) . . ?
O11 C27 C28 119.32(12) . . ?
C26 C27 C28 120.45(12) . . ?
C27 C28 C29 114.33(12) . . ?
C27 C28 H43 108.7 . . ?
C29 C28 H43 108.7 . . ?
C27 C28 H42 108.7 . . ?
C29 C28 H42 108.7 . . ?
H43 C28 H42 107.6 . . ?
C40 C29 C28 109.75(12) . . ?
C40 C29 C38 105.96(11) . . ?
C28 C29 C38 110.61(11) . . ?
C40 C29 C30 104.46(11) . . ?
C28 C29 C30 120.07(11) . . ?
C38 C29 C30 105.00(11) . . ?
C36 C30 C39 108.62(11) . . ?
C36 C30 C31 111.82(11) . . ?
C39 C30 C31 109.99(11) . . ?
C36 C30 C29 117.62(11) . . ?
C39 C30 C29 103.30(11) . . ?
C31 C30 C29 105.04(11) . . ?
O10 C31 C37 104.83(11) . . ?
O10 C31 C30 112.38(11) . . ?
C37 C31 C30 103.80(11) . . ?
O10 C31 H35 111.8 . . ?
C37 C31 H35 111.8 . . ?
C30 C31 H35 111.8 . . ?
O10 C32 N2 108.51(11) . . ?
O10 C32 C33 110.72(12) . . ?
N2 C32 C33 103.79(12) . . ?
O10 C32 H34 111.2 . . ?
N2 C32 H34 111.2 . . ?
C33 C32 H34 111.2 . . ?
C32 C33 C35 104.08(12) . . ?
C32 C33 H29 110.9 . . ?
C35 C33 H29 110.9 . . ?
C32 C33 H27 110.9 . . ?
C35 C33 H27 110.9 . . ?
H29 C33 H27 109.0 . . ?
O12 C34 N2 125.66(14) . . ?
O12 C34 C35 126.64(13) . . ?
N2 C34 C35 107.70(13) . . ?
C34 C35 C33 104.73(12) . . ?
C34 C35 H30 110.8 . . ?
C33 C35 H30 110.8 . . ?
C34 C35 H31 110.8 . . ?
C33 C35 H31 110.8 . . ?
H30 C35 H31 108.9 . . ?
O13 C36 N2 106.88(11) . . ?
O13 C36 C30 108.92(11) . . ?
N2 C36 C30 109.61(11) . . ?
O13 C36 H33 110.4 . . ?
N2 C36 H33 110.4 . . ?
C30 C36 H33 110.4 . . ?
C31 C37 C38 102.21(11) . . ?
C31 C37 H36 111.3 . . ?
C38 C37 H36 111.3 . . ?
C31 C37 H37 111.3 . . ?
C38 C37 H37 111.3 . . ?
H36 C37 H37 109.2 . . ?
C37 C38 C29 104.26(11) . . ?
C37 C38 H38 110.9 . . ?
C29 C38 H38 110.9 . . ?
C37 C38 H39 110.9 . . ?
C29 C38 H39 110.9 . . ?
H38 C38 H39 108.9 . . ?
O14 C39 C30 108.11(11) . . ?
O14 C39 H40 110.1 . . ?
C30 C39 H40 110.1 . . ?
O14 C39 H41 110.1 . . ?
C30 C39 H41 110.1 . . ?
H40 C39 H41 108.4 . . ?
O15 C40 O14 121.50(14) . . ?
O15 C40 C29 126.77(14) . . ?
O14 C40 C29 111.58(12) . . ?
O16 C41 C43 123.17(13) . . ?
O16 C41 C26 117.51(12) . . ?
C43 C41 C26 119.30(13) . . ?
O16 C42 H44 109.5 . . ?
O16 C42 H46 109.5 . . ?
H44 C42 H46 109.5 . . ?
O16 C42 H45 109.5 . . ?
H44 C42 H45 109.5 . . ?
H46 C42 H45 109.5 . . ?
C41 C43 C44 120.98(13) . . ?
C41 C43 H47 119.5 . . ?
C44 C43 H47 119.5 . . ?
C24 C44 C43 120.08(13) . . ?
C24 C44 H48 120.0 . . ?
C43 C44 H48 120.0 . . ?
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
O1 C10 1.3763(19) . ?
O1 C11 1.418(2) . ?
O2 C7 1.2274(17) . ?
O3 C3 1.4159(17) . ?
O3 H3 0.85(2) . ?
O4 C12 1.4134(17) . ?
O4 C13 1.4434(17) . ?
O5 C2 1.2346(17) . ?
O6 C18 1.3431(18) . ?
O6 C17 1.4522(17) . ?
O7 C18 1.2052(18) . ?
O8 C19 1.3625(19) . ?
O8 C20 1.4319(18) . ?
O9 C24 1.3764(17) . ?
O9 C23 1.4289(17) . ?
O10 C32 1.4084(17) . ?
O10 C31 1.4415(17) . ?
O11 C27 1.2253(17) . ?
O12 C34 1.2300(18) . ?
O13 C36 1.4185(16) . ?
O13 H32 0.834(18) . ?
O14 C40 1.3495(18) . ?
O14 C39 1.4489(17) . ?
O15 C40 1.2035(17) . ?
O16 C41 1.3655(17) . ?
O16 C42 1.4299(17) . ?
N1 C2 1.3434(18) . ?
N1 C3 1.4479(18) . ?
N1 C12 1.4482(18) . ?
N2 C34 1.3495(17) . ?
N2 C36 1.4448(17) . ?
N2 C32 1.4529(18) . ?
C1 C2 1.507(2) . ?
C1 C16 1.527(2) . ?
C1 H1 0.9900 . ?
C1 H9 0.9900 . ?
C3 C4 1.5461(19) . ?
C3 H13 1.0000 . ?
C4 C17 1.5494(19) . ?
C4 C13 1.5581(19) . ?
C4 C5 1.5699(19) . ?
C5 C18 1.522(2) . ?
C5 C6 1.532(2) . ?
C5 C15 1.5534(19) . ?
C6 C7 1.513(2) . ?
C6 H16 0.9900 . ?
C6 H17 0.9900 . ?
C7 C8 1.494(2) . ?
C8 C19 1.406(2) . ?
C8 C9 1.407(2) . ?
C9 C10 1.380(2) . ?
C9 H23 0.9500 . ?
C10 C22 1.390(2) . ?
C11 H24 0.9800 . ?
C11 H2 0.9800 . ?
C11 H25 0.9800 . ?
C12 C16 1.529(2) . ?
C12 H12 1.0000 . ?
C13 C14 1.516(2) . ?
C13 H8 1.0000 . ?
C14 C15 1.528(2) . ?
C14 H7 0.9900 . ?
C14 H6 0.9900 . ?
C15 H5 0.9900 . ?
C15 H4 0.9900 . ?
C16 H10 0.9900 . ?
C16 H11 0.9900 . ?
C17 H14 0.9900 . ?
C17 H15 0.9900 . ?
C19 C21 1.397(2) . ?
C20 H19 0.9800 . ?
C20 H20 0.9800 . ?
C20 H18 0.9800 . ?
C21 C22 1.376(2) . ?
C21 H22 0.9500 . ?
C22 H21 0.9500 . ?
C23 H28 0.9800 . ?
C23 H26 0.9800 . ?
C23 H50 0.9800 . ?
C24 C25 1.387(2) . ?
C24 C44 1.389(2) . ?
C25 C26 1.398(2) . ?
C25 H49 0.9500 . ?
C26 C41 1.412(2) . ?
C26 C27 1.5002(19) . ?
C27 C28 1.518(2) . ?
C28 C29 1.5321(19) . ?
C28 H43 0.9900 . ?
C28 H42 0.9900 . ?
C29 C40 1.518(2) . ?
C29 C38 1.5596(19) . ?
C29 C30 1.5661(19) . ?
C30 C36 1.5401(18) . ?
C30 C39 1.5468(19) . ?
C30 C31 1.5565(19) . ?
C31 C37 1.5206(19) . ?
C31 H35 1.0000 . ?
C32 C33 1.523(2) . ?
C32 H34 1.0000 . ?
C33 C35 1.530(2) . ?
C33 H29 0.9900 . ?
C33 H27 0.9900 . ?
C34 C35 1.506(2) . ?
C35 H30 0.9900 . ?
C35 H31 0.9900 . ?
C36 H33 1.0000 . ?
C37 C38 1.531(2) . ?
C37 H36 0.9900 . ?
C37 H37 0.9900 . ?
C38 H38 0.9900 . ?
C38 H39 0.9900 . ?
C39 H40 0.9900 . ?
C39 H41 0.9900 . ?
C41 C43 1.390(2) . ?
C42 H44 0.9800 . ?
C42 H46 0.9800 . ?
C42 H45 0.9800 . ?
C43 C44 1.391(2) . ?
C43 H47 0.9500 . ?
C44 H48 0.9500 . ?
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
C44 H48 O5 0.95 2.57 3.5089(18) 170.6 2_545
C43 H47 O13 0.95 2.65 3.3142(18) 127.3 1_545
C42 H45 O1 0.98 2.62 3.4835(19) 147.5 2_545
C42 H44 O15 0.98 2.45 3.3317(19) 149.0 2_546
C39 H41 O5 0.99 2.65 3.5979(18) 160.5 2
C36 H33 O11 1.00 2.39 3.1591(17) 133.4 .
C31 H35 O15 1.00 2.47 3.2295(18) 132.6 2_556
C23 H28 O5 0.98 2.63 3.2361(19) 120.0 2_545
C21 H22 O3 0.95 2.50 3.3308(19) 146.6 1_565
C20 H18 O7 0.98 2.46 3.366(2) 152.8 2
C20 H20 O10 0.98 2.49 3.310(2) 141.4 3_676
C20 H19 O9 0.98 2.66 3.451(2) 138.2 2
C17 H15 O7 0.99 2.45 3.3919(19) 158.1 2_545
C17 H14 O12 0.99 2.60 3.5526(18) 160.8 2_545
C13 H8 O7 1.00 2.61 3.4095(18) 136.5 2_545
C3 H13 O2 1.00 2.46 3.2109(18) 131.3 .
O13 H32 O5 0.834(18) 1.844(18) 2.6655(15) 168.4(18) 2
O3 H3 O12 0.85(2) 1.85(2) 2.6879(16) 167.9(18) 2_545
C44 H48 O5 0.95 2.57 3.5089(18) 170.6 2_545
C43 H47 O13 0.95 2.65 3.3142(18) 127.3 1_545
C42 H45 O1 0.98 2.62 3.4835(19) 147.5 2_545
C42 H44 O15 0.98 2.45 3.3317(19) 149.0 2_546
C39 H41 O5 0.99 2.65 3.5979(18) 160.5 2
C36 H33 O11 1.00 2.39 3.1591(17) 133.4 .
C31 H35 O15 1.00 2.47 3.2295(18) 132.6 2_556
C23 H28 O5 0.98 2.63 3.2361(19) 120.0 2_545
C21 H22 O3 0.95 2.50 3.3308(19) 146.6 1_565
C20 H18 O7 0.98 2.46 3.366(2) 152.8 2
C20 H20 O10 0.98 2.49 3.310(2) 141.4 3_676
C17 H15 O7 0.99 2.45 3.3919(19) 158.1 2_545
C17 H14 O12 0.99 2.60 3.5526(18) 160.8 2_545
C13 H8 O7 1.00 2.61 3.4095(18) 136.5 2_545
C3 H13 O2 1.00 2.46 3.2109(18) 131.3 .
O13 H32 O5 0.834(18) 1.844(18) 2.6655(15) 168.4(18) 2
O3 H3 O12 0.85(2) 1.85(2) 2.6879(16) 167.9(18) 2_545
O3 H3 O12 0.85(2) 1.85(2) 2.6879(16) 167.9(18) 2_545
O13 H32 O5 0.834(18) 1.844(18) 2.6655(15) 168.4(18) 2
C3 H13 O2 1.00 2.46 3.2109(18) 131.3 .
C13 H8 O7 1.00 2.61 3.4095(18) 136.5 2_545
C17 H14 O12 0.99 2.60 3.5526(18) 160.8 2_545
C17 H15 O7 0.99 2.45 3.3919(19) 158.1 2_545
C20 H20 O10 0.98 2.49 3.310(2) 141.4 3_676
C20 H18 O7 0.98 2.46 3.366(2) 152.8 2
C21 H22 O3 0.95 2.50 3.3308(19) 146.6 1_565
C23 H28 O5 0.98 2.63 3.2361(19) 120.0 2_545
C31 H35 O15 1.00 2.47 3.2295(18) 132.6 2_556
C36 H33 O11 1.00 2.39 3.1591(17) 133.4 .
C39 H41 O5 0.99 2.65 3.5979(18) 160.5 2
C42 H44 O15 0.98 2.45 3.3317(19) 149.0 2_546
C42 H45 O1 0.98 2.62 3.4835(19) 147.5 2_545
C43 H47 O13 0.95 2.65 3.3142(18) 127.3 1_545
C44 H48 O5 0.95 2.57 3.5089(18) 170.6 2_545
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
C3 N1 C2 O5 -3.7(2) . . . . ?
C12 N1 C2 O5 -177.38(14) . . . . ?
C3 N1 C2 C1 173.95(14) . . . . ?
C12 N1 C2 C1 0.31(18) . . . . ?
C16 C1 C2 O5 -176.41(16) . . . . ?
C16 C1 C2 N1 5.91(19) . . . . ?
C2 N1 C3 O3 118.83(15) . . . . ?
C12 N1 C3 O3 -67.65(15) . . . . ?
C2 N1 C3 C4 -122.67(15) . . . . ?
C12 N1 C3 C4 50.85(16) . . . . ?
O3 C3 C4 C17 -44.61(15) . . . . ?
N1 C3 C4 C17 -161.48(11) . . . . ?
O3 C3 C4 C13 77.26(14) . . . . ?
N1 C3 C4 C13 -39.60(15) . . . . ?
O3 C3 C4 C5 -160.76(12) . . . . ?
N1 C3 C4 C5 82.37(15) . . . . ?
C3 C4 C5 C18 122.28(13) . . . . ?
C17 C4 C5 C18 3.74(13) . . . . ?
C13 C4 C5 C18 -112.23(12) . . . . ?
C3 C4 C5 C6 -1.37(19) . . . . ?
C17 C4 C5 C6 -119.91(13) . . . . ?
C13 C4 C5 C6 124.11(13) . . . . ?
C3 C4 C5 C15 -127.40(13) . . . . ?
C17 C4 C5 C15 114.07(12) . . . . ?
C13 C4 C5 C15 -1.91(14) . . . . ?
C18 C5 C6 C7 -46.59(15) . . . . ?
C15 C5 C6 C7 -162.35(12) . . . . ?
C4 C5 C6 C7 74.41(16) . . . . ?
C5 C6 C7 O2 -10.01(19) . . . . ?
C5 C6 C7 C8 166.97(12) . . . . ?
O2 C7 C8 C19 -175.04(14) . . . . ?
C6 C7 C8 C19 8.0(2) . . . . ?
O2 C7 C8 C9 6.99(19) . . . . ?
C6 C7 C8 C9 -169.97(13) . . . . ?
C19 C8 C9 C10 -1.7(2) . . . . ?
C7 C8 C9 C10 176.39(13) . . . . ?
C11 O1 C10 C9 7.3(2) . . . . ?
C11 O1 C10 C22 -174.13(15) . . . . ?
C8 C9 C10 O1 178.84(13) . . . . ?
C8 C9 C10 C22 0.3(2) . . . . ?
C13 O4 C12 N1 62.02(14) . . . . ?
C13 O4 C12 C16 176.19(11) . . . . ?
C2 N1 C12 O4 112.21(14) . . . . ?
C3 N1 C12 O4 -62.16(16) . . . . ?
C2 N1 C12 C16 -6.36(17) . . . . ?
C3 N1 C12 C16 179.28(12) . . . . ?
C12 O4 C13 C14 -168.40(11) . . . . ?
C12 O4 C13 C4 -55.63(15) . . . . ?
C3 C4 C13 O4 43.61(16) . . . . ?
C17 C4 C13 O4 163.68(11) . . . . ?
C5 C4 C13 O4 -85.73(14) . . . . ?
C3 C4 C13 C14 156.67(12) . . . . ?
C17 C4 C13 C14 -83.26(14) . . . . ?
C5 C4 C13 C14 27.33(14) . . . . ?
O4 C13 C14 C15 76.47(13) . . . . ?
C4 C13 C14 C15 -42.46(14) . . . . ?
C13 C14 C15 C5 41.32(15) . . . . ?
C18 C5 C15 C14 85.64(14) . . . . ?
C6 C5 C15 C14 -155.83(12) . . . . ?
C4 C5 C15 C14 -23.99(15) . . . . ?
C2 C1 C16 C12 -9.42(19) . . . . ?
O4 C12 C16 C1 -107.09(15) . . . . ?
N1 C12 C16 C1 9.49(17) . . . . ?
C18 O6 C17 C4 15.92(15) . . . . ?
C3 C4 C17 O6 -137.07(11) . . . . ?
C13 C4 C17 O6 100.33(13) . . . . ?
C5 C4 C17 O6 -11.38(14) . . . . ?
C17 O6 C18 O7 170.76(13) . . . . ?
C17 O6 C18 C5 -13.68(16) . . . . ?
C6 C5 C18 O7 -48.43(19) . . . . ?
C15 C5 C18 O7 70.93(18) . . . . ?
C4 C5 C18 O7 -178.89(14) . . . . ?
C6 C5 C18 O6 136.22(12) . . . . ?
C15 C5 C18 O6 -104.43(13) . . . . ?
C4 C5 C18 O6 5.75(15) . . . . ?
C20 O8 C19 C21 8.8(2) . . . . ?
C20 O8 C19 C8 -173.36(13) . . . . ?
C9 C8 C19 O8 -175.54(13) . . . . ?
C7 C8 C19 O8 6.5(2) . . . . ?
C9 C8 C19 C21 2.3(2) . . . . ?
C7 C8 C19 C21 -175.57(14) . . . . ?
O8 C19 C21 C22 176.11(14) . . . . ?
C8 C19 C21 C22 -1.7(2) . . . . ?
C19 C21 C22 C10 0.3(2) . . . . ?
O1 C10 C22 C21 -178.23(14) . . . . ?
C9 C10 C22 C21 0.4(2) . . . . ?
C23 O9 C24 C25 -176.31(13) . . . . ?
C23 O9 C24 C44 4.6(2) . . . . ?
O9 C24 C25 C26 -179.53(12) . . . . ?
C44 C24 C25 C26 -0.4(2) . . . . ?
C24 C25 C26 C41 2.1(2) . . . . ?
C24 C25 C26 C27 -175.39(13) . . . . ?
C25 C26 C27 O11 -7.98(19) . . . . ?
C41 C26 C27 O11 174.65(13) . . . . ?
C25 C26 C27 C28 168.74(12) . . . . ?
C41 C26 C27 C28 -8.6(2) . . . . ?
O11 C27 C28 C29 9.59(18) . . . . ?
C26 C27 C28 C29 -167.15(12) . . . . ?
C27 C28 C29 C40 47.06(15) . . . . ?
C27 C28 C29 C38 163.61(12) . . . . ?
C27 C28 C29 C30 -73.89(16) . . . . ?
C40 C29 C30 C36 -120.80(13) . . . . ?
C28 C29 C30 C36 2.73(18) . . . . ?
C38 C29 C30 C36 127.91(12) . . . . ?
C40 C29 C30 C39 -1.20(13) . . . . ?
C28 C29 C30 C39 122.33(13) . . . . ?
C38 C29 C30 C39 -112.48(12) . . . . ?
C40 C29 C30 C31 114.10(12) . . . . ?
C28 C29 C30 C31 -122.37(13) . . . . ?
C38 C29 C30 C31 2.81(14) . . . . ?
C32 O10 C31 C37 166.84(11) . . . . ?
C32 O10 C31 C30 54.76(15) . . . . ?
C36 C30 C31 O10 -44.45(15) . . . . ?
C39 C30 C31 O10 -165.22(11) . . . . ?
C29 C30 C31 O10 84.22(13) . . . . ?
C36 C30 C31 C37 -157.16(11) . . . . ?
C39 C30 C31 C37 82.07(13) . . . . ?
C29 C30 C31 C37 -28.50(14) . . . . ?
C31 O10 C32 N2 -60.83(15) . . . . ?
C31 O10 C32 C33 -174.12(12) . . . . ?
C34 N2 C32 O10 -131.16(12) . . . . ?
C36 N2 C32 O10 61.66(15) . . . . ?
C34 N2 C32 C33 -13.37(16) . . . . ?
C36 N2 C32 C33 179.45(12) . . . . ?
O10 C32 C33 C35 137.88(13) . . . . ?
N2 C32 C33 C35 21.63(15) . . . . ?
C36 N2 C34 O12 -15.6(2) . . . . ?
C32 N2 C34 O12 179.04(13) . . . . ?
C36 N2 C34 C35 164.16(13) . . . . ?
C32 N2 C34 C35 -1.22(16) . . . . ?
O12 C34 C35 C33 -164.99(14) . . . . ?
N2 C34 C35 C33 15.27(16) . . . . ?
C32 C33 C35 C34 -22.58(16) . . . . ?
C34 N2 C36 O13 -99.78(15) . . . . ?
C32 N2 C36 O13 65.36(14) . . . . ?
C34 N2 C36 C30 142.33(13) . . . . ?
C32 N2 C36 C30 -52.54(15) . . . . ?
C39 C30 C36 O13 47.17(14) . . . . ?
C31 C30 C36 O13 -74.39(14) . . . . ?
C29 C30 C36 O13 163.94(11) . . . . ?
C39 C30 C36 N2 163.79(11) . . . . ?
C31 C30 C36 N2 42.23(15) . . . . ?
C29 C30 C36 N2 -79.44(15) . . . . ?
O10 C31 C37 C38 -74.61(13) . . . . ?
C30 C31 C37 C38 43.46(14) . . . . ?
C31 C37 C38 C29 -41.70(14) . . . . ?
C40 C29 C38 C37 -86.50(13) . . . . ?
C28 C29 C38 C37 154.62(12) . . . . ?
C30 C29 C38 C37 23.70(14) . . . . ?
C40 O14 C39 C30 -14.49(15) . . . . ?
C36 C30 C39 O14 134.55(11) . . . . ?
C31 C30 C39 O14 -102.77(13) . . . . ?
C29 C30 C39 O14 8.93(14) . . . . ?
C39 O14 C40 O15 -170.09(14) . . . . ?
C39 O14 C40 C29 14.00(16) . . . . ?
C28 C29 C40 O15 46.8(2) . . . . ?
C38 C29 C40 O15 -72.68(18) . . . . ?
C30 C29 C40 O15 176.73(15) . . . . ?
C28 C29 C40 O14 -137.59(12) . . . . ?
C38 C29 C40 O14 102.96(13) . . . . ?
C30 C29 C40 O14 -7.63(15) . . . . ?
C42 O16 C41 C43 -1.0(2) . . . . ?
C42 O16 C41 C26 -179.48(12) . . . . ?
C25 C26 C41 O16 175.99(12) . . . . ?
C27 C26 C41 O16 -6.7(2) . . . . ?
C25 C26 C41 C43 -2.5(2) . . . . ?
C27 C26 C41 C43 174.78(13) . . . . ?
O16 C41 C43 C44 -177.24(13) . . . . ?
C26 C41 C43 C44 1.2(2) . . . . ?
O9 C24 C44 C43 178.05(13) . . . . ?
C25 C24 C44 C43 -1.0(2) . . . . ?
C41 C43 C44 C24 0.6(2) . . . . ?
