#------------------------------------------------------------------------------
#$Date: 2021-05-26 07:21:44 +0300 (Wed, 26 May 2021) $
#$Revision: 265495 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/29/7242908.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_7242908
loop_
_publ_author_name
'Yi, Xue-Wen'
'He, Juan'
'Sun, Li-Tang'
'Liu, Ji-Kai'
'Wang, Guo-Kai'
'Feng, Tao'
_publ_section_title
;
 3-Decalinoyltetramic acids from kiwi-associated fungus Zopfiella sp. and
 their antibacterial activity against Pseudomonas syringae
;
_journal_issue                   31
_journal_name_full               'RSC Advances'
_journal_page_first              18827
_journal_page_last               18831
_journal_paper_doi               10.1039/D1RA02120F
_journal_volume                  11
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_sum            'C25 H35 N O5'
_chemical_formula_weight         429.54
_space_group_crystal_system      hexagonal
_space_group_IT_number           170
_space_group_name_Hall           'P 65'
_space_group_name_H-M_alt        'P 65'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2021-03-15 deposited with the CCDC.	2021-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   17.6760(4)
_cell_length_b                   17.6760(4)
_cell_length_c                   13.1360(4)
_cell_measurement_reflns_used    9847
_cell_measurement_temperature    156.(2)
_cell_measurement_theta_max      78.9492
_cell_measurement_theta_min      4.4353
_cell_volume                     3554.36(16)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      156.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            83650
_diffrn_reflns_theta_full        79.21
_diffrn_reflns_theta_max         79.21
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.095
_refine_diff_density_max         0.126
_refine_diff_density_min         -0.153
_refine_ls_abs_structure_details
;

Flack x determined using 2229 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         5041
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0332P)²+0.4945P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0688
_reflns_number_gt                4897
_reflns_number_total             5041
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra02120f2.cif
_cod_data_source_block           lslt99
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        3554.36(19)
_cod_database_code               7242908
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+5/6'
'y, -x+y, z+1/6'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.67143(10) 0.50436(10) 0.51326(13) 0.0230(3) Uani d . . . 1 . .
H H1 0.7484(13) 0.3794(13) 0.5630(17) 0.025(5) Uiso d . . . 1 . .
O O2 0.53739(8) 0.40427(8) 0.42595(10) 0.0287(2) Uani d . . . 1 . .
H H2 0.5136(9) 0.3629(17) 0.384(2) 0.043 Uiso calc U . R 1 . .
C C2 0.73508(10) 0.48222(10) 0.56716(12) 0.0231(3) Uani d . . . 1 . .
O O3 0.67282(8) 0.46285(7) 0.34544(9) 0.0283(2) Uani d . . . 1 . .
C C3 0.64301(10) 0.35492(10) 0.47137(13) 0.0251(3) Uani d . . . 1 . .
H H3 0.659949 0.332825 0.41043 0.03 Uiso calc U . R 1 . .
C C4 0.62472(10) 0.42848(10) 0.43708(13) 0.0242(3) Uani d . . . 1 . .
O O4 0.55776(8) 0.45868(8) 0.64155(10) 0.0320(3) Uani d . . . 1 . .
O O5 0.55061(9) 0.29931(9) 0.62502(10) 0.0350(3) Uani d . . . 1 . .
H H5A 0.5429(18) 0.3416(19) 0.6190(4) 0.053 Uiso calc U . R 1 . .
C C5 0.71050(10) 0.55723(10) 0.33798(13) 0.0255(3) Uani d . . . 1 . .
H H5 0.771586 0.582028 0.312127 0.031 Uiso calc U . R 1 . .
N N1 0.71970(9) 0.40390(9) 0.53535(11) 0.0248(3) Uani d . . . 1 . .
O O1 0.79167(7) 0.53015(7) 0.62818(9) 0.0263(2) Uani d . . . 1 . .
C C6 0.71633(10) 0.58932(10) 0.44966(13) 0.0243(3) Uani d . . . 1 . .
H H6 0.779196 0.623923 0.469904 0.029 Uiso calc U . R 1 . .
C C7 0.66971(11) 0.64196(11) 0.47919(13) 0.0272(3) Uani d . . . 1 . .
H H7 0.619836 0.624783 0.431144 0.033 Uiso calc U . R 1 . .
C C11 0.82126(12) 0.80251(11) 0.73167(15) 0.0332(4) Uani d . . . 1 . .
H H11A 0.868511 0.795712 0.700473 0.04 Uiso calc U . R 1 . .
H H11B 0.840963 0.865681 0.733755 0.04 Uiso calc U . R 1 . .
C C10 0.73916(11) 0.75585(11) 0.66491(14) 0.0300(4) Uani d . . . 1 . .
H H10 0.693079 0.76627 0.694656 0.036 Uiso calc U . R 1 . .
C C9 0.75648(13) 0.78971(11) 0.55740(15) 0.0341(4) Uani d . . . 1 . .
H H9 0.790498 0.851164 0.548335 0.041 Uiso calc U . R 1 . .
C C8 0.72801(12) 0.74054(11) 0.47386(15) 0.0325(4) Uani d . . . 1 . .
C C12 0.80569(12) 0.76699(12) 0.84050(15) 0.0343(4) Uani d . . . 1 . .
H H12 0.762303 0.779963 0.873095 0.041 Uiso calc U . R 1 . .
C C17 0.61180(10) 0.51599(11) 0.58807(13) 0.0257(3) Uani d . . . 1 . .
C C16 0.63150(11) 0.60945(11) 0.58670(14) 0.0271(3) Uani d . . . 1 . .
C C15 0.70567(11) 0.65768(10) 0.66625(13) 0.0266(3) Uani d . . . 1 . .
H H15 0.755425 0.649881 0.643866 0.032 Uiso calc U . R 1 . .
C C14 0.68374(12) 0.62313(12) 0.77548(15) 0.0328(4) Uani d . . . 1 . .
H H14A 0.639083 0.635247 0.804159 0.039 Uiso calc U . R 1 . .
H H14B 0.659882 0.559143 0.776009 0.039 Uiso calc U . R 1 . .
C C13 0.76664(13) 0.66802(12) 0.83951(15) 0.0350(4) Uani d . . . 1 . .
H H13A 0.810111 0.65379 0.811727 0.042 Uiso calc U . R 1 . .
H H13B 0.753011 0.645613 0.910133 0.042 Uiso calc U . R 1 . .
C C19 0.59319(12) 0.20646(11) 0.54738(16) 0.0348(4) Uani d . . . 1 . .
H H19A 0.606178 0.188087 0.482441 0.052 Uiso calc U . R 1 . .
H H19B 0.544181 0.15615 0.580527 0.052 Uiso calc U . R 1 . .
H H19C 0.644707 0.229878 0.591562 0.052 Uiso calc U . R 1 . .
C C18 0.56912(11) 0.27675(11) 0.52815(14) 0.0290(3) Uani d . . . 1 . .
H H18 0.514997 0.251455 0.485597 0.035 Uiso calc U . R 1 . .
C C20 0.66120(11) 0.57860(11) 0.26173(14) 0.0278(3) Uani d . . . 1 . .
H H20 0.602634 0.563311 0.276489 0.033 Uiso calc U . R 1 . .
C C21 0.69597(12) 0.61788(14) 0.17476(16) 0.0398(4) Uani d . . . 1 . .
H H21 0.75411 0.63114 0.161068 0.048 Uiso calc U . R 1 . .
C C22 0.65195(15) 0.64342(19) 0.0957(2) 0.0582(7) Uani d . . . 1 . .
H H22A 0.688571 0.705696 0.080067 0.087 Uiso calc U . R 1 . .
H H22B 0.595245 0.632263 0.121498 0.087 Uiso calc U . R 1 . .
H H22C 0.643188 0.609038 0.03382 0.087 Uiso calc U . R 1 . .
C C23 0.75024(16) 0.78050(13) 0.36931(17) 0.0430(5) Uani d . . . 1 . .
H H23A 0.783706 0.758692 0.332493 0.065 Uiso calc U . R 1 . .
H H23B 0.785226 0.844215 0.375268 0.065 Uiso calc U . R 1 . .
H H23C 0.696289 0.764637 0.332042 0.065 Uiso calc U . R 1 . .
C C24 0.88938(14) 0.81108(15) 0.90395(18) 0.0439(5) Uani d . . . 1 . .
H H24A 0.932813 0.798699 0.873969 0.066 Uiso calc U . R 1 . .
H H24B 0.876479 0.788471 0.973717 0.066 Uiso calc U . R 1 . .
H H24C 0.912503 0.874339 0.904851 0.066 Uiso calc U . R 1 . .
C C25 0.54996(12) 0.61592(13) 0.60855(16) 0.0346(4) Uani d . . . 1 . .
H H25A 0.563289 0.67628 0.598386 0.052 Uiso calc U . R 1 . .
H H25B 0.531362 0.598372 0.67907 0.052 Uiso calc U . R 1 . .
H H25C 0.502952 0.57724 0.562198 0.052 Uiso calc U . R 1 . .
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'
N N 0.0311 0.0180 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C17 C1 C2 . . 112.34(13) ?
C17 C1 C4 . . 115.42(13) ?
C2 C1 C4 . . 102.68(12) ?
C17 C1 C6 . . 105.68(12) ?
C2 C1 C6 . . 114.25(12) ?
C4 C1 C6 . . 106.61(13) ?
C4 O2 H2 . . 109.5 ?
O1 C2 N1 . . 126.23(15) ?
O1 C2 C1 . . 124.86(14) ?
N1 C2 C1 . . 108.90(13) ?
C4 O3 C5 . . 112.28(12) ?
N1 C3 C18 . . 111.96(14) ?
N1 C3 C4 . . 101.01(12) ?
C18 C3 C4 . . 116.97(13) ?
N1 C3 H3 . . 108.8 ?
C18 C3 H3 . . 108.8 ?
C4 C3 H3 . . 108.8 ?
O2 C4 O3 . . 112.18(14) ?
O2 C4 C1 . . 111.47(13) ?
O3 C4 C1 . . 103.42(12) ?
O2 C4 C3 . . 115.90(13) ?
O3 C4 C3 . . 105.81(12) ?
C1 C4 C3 . . 107.14(13) ?
C18 O5 H5A . . 109.5 ?
O3 C5 C20 . . 110.10(13) ?
O3 C5 C6 . . 105.22(12) ?
C20 C5 C6 . . 118.67(13) ?
O3 C5 H5 . . 107.4 ?
C20 C5 H5 . . 107.4 ?
C6 C5 H5 . . 107.4 ?
C2 N1 C3 . . 116.29(13) ?
C2 N1 H1 . . 120.3(13) ?
C3 N1 H1 . . 122.2(13) ?
C1 C6 C5 . . 104.29(12) ?
C1 C6 C7 . . 106.00(13) ?
C5 C6 C7 . . 119.34(13) ?
C1 C6 H6 . . 108.9 ?
C5 C6 H6 . . 108.9 ?
C7 C6 H6 . . 108.9 ?
C8 C7 C16 . . 112.83(14) ?
C8 C7 C6 . . 114.37(14) ?
C16 C7 C6 . . 105.46(13) ?
C8 C7 H7 . . 108.0 ?
C16 C7 H7 . . 108.0 ?
C6 C7 H7 . . 108.0 ?
C12 C11 C10 . . 112.67(15) ?
C12 C11 H11A . . 109.1 ?
C10 C11 H11A . . 109.1 ?
C12 C11 H11B . . 109.1 ?
C10 C11 H11B . . 109.1 ?
H11A C11 H11B . . 107.8 ?
C9 C10 C15 . . 110.42(14) ?
C9 C10 C11 . . 111.88(15) ?
C15 C10 C11 . . 109.19(14) ?
C9 C10 H10 . . 108.4 ?
C15 C10 H10 . . 108.4 ?
C11 C10 H10 . . 108.4 ?
C8 C9 C10 . . 125.33(16) ?
C8 C9 H9 . . 117.3 ?
C10 C9 H9 . . 117.3 ?
C9 C8 C23 . . 121.40(16) ?
C9 C8 C7 . . 121.91(16) ?
C23 C8 C7 . . 116.67(16) ?
C13 C12 C24 . . 110.90(17) ?
C13 C12 C11 . . 110.35(15) ?
C24 C12 C11 . . 111.75(16) ?
C13 C12 H12 . . 107.9 ?
C24 C12 H12 . . 107.9 ?
C11 C12 H12 . . 107.9 ?
O4 C17 C16 . . 125.24(15) ?
O4 C17 C1 . . 124.72(15) ?
C16 C17 C1 . . 110.03(13) ?
C17 C16 C25 . . 111.69(14) ?
C17 C16 C7 . . 103.69(13) ?
C25 C16 C7 . . 113.35(15) ?
C17 C16 C15 . . 105.19(13) ?
C25 C16 C15 . . 113.62(14) ?
C7 C16 C15 . . 108.54(13) ?
C10 C15 C14 . . 109.92(14) ?
C10 C15 C16 . . 110.88(14) ?
C14 C15 C16 . . 115.78(14) ?
C10 C15 H15 . . 106.6 ?
C14 C15 H15 . . 106.6 ?
C16 C15 H15 . . 106.6 ?
C13 C14 C15 . . 108.89(15) ?
C13 C14 H14A . . 109.9 ?
C15 C14 H14A . . 109.9 ?
C13 C14 H14B . . 109.9 ?
C15 C14 H14B . . 109.9 ?
H14A C14 H14B . . 108.3 ?
C14 C13 C12 . . 111.57(16) ?
C14 C13 H13A . . 109.3 ?
C12 C13 H13A . . 109.3 ?
C14 C13 H13B . . 109.3 ?
C12 C13 H13B . . 109.3 ?
H13A C13 H13B . . 108.0 ?
C18 C19 H19A . . 109.5 ?
C18 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C18 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
O5 C18 C19 . . 106.16(14) ?
O5 C18 C3 . . 113.18(14) ?
C19 C18 C3 . . 110.82(14) ?
O5 C18 H18 . . 108.9 ?
C19 C18 H18 . . 108.9 ?
C3 C18 H18 . . 108.9 ?
C21 C20 C5 . . 122.45(16) ?
C21 C20 H20 . . 118.8 ?
C5 C20 H20 . . 118.8 ?
C20 C21 C22 . . 125.76(18) ?
C20 C21 H21 . . 117.1 ?
C22 C21 H21 . . 117.1 ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C8 C23 H23A . . 109.5 ?
C8 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C8 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C12 C24 H24A . . 109.5 ?
C12 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C12 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C16 C25 H25A . . 109.5 ?
C16 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C16 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C17 . 1.528(2) ?
C1 C2 . 1.536(2) ?
C1 C4 . 1.541(2) ?
C1 C6 . 1.546(2) ?
O2 C4 . 1.3881(19) ?
O2 H2 . 0.84(3) ?
C2 O1 . 1.230(2) ?
C2 N1 . 1.337(2) ?
O3 C4 . 1.423(2) ?
O3 C5 . 1.4578(19) ?
C3 N1 . 1.456(2) ?
C3 C18 . 1.538(2) ?
C3 C4 . 1.555(2) ?
C3 H3 . 1.0 ?
O4 C17 . 1.210(2) ?
O5 C18 . 1.420(2) ?
O5 H5A . 0.83(3) ?
C5 C20 . 1.495(2) ?
C5 C6 . 1.558(2) ?
C5 H5 . 1.0 ?
N1 H1 . 0.89(2) ?
C6 C7 . 1.569(2) ?
C6 H6 . 1.0 ?
C7 C8 . 1.519(2) ?
C7 C16 . 1.547(2) ?
C7 H7 . 1.0 ?
C11 C12 . 1.530(3) ?
C11 C10 . 1.536(2) ?
C11 H11A . 0.99 ?
C11 H11B . 0.99 ?
C10 C9 . 1.504(3) ?
C10 C15 . 1.528(2) ?
C10 H10 . 1.0 ?
C9 C8 . 1.333(3) ?
C9 H9 . 0.95 ?
C8 C23 . 1.504(3) ?
C12 C13 . 1.526(3) ?
C12 C24 . 1.529(3) ?
C12 H12 . 1.0 ?
C17 C16 . 1.508(2) ?
C16 C25 . 1.529(2) ?
C16 C15 . 1.556(2) ?
C15 C14 . 1.531(3) ?
C15 H15 . 1.0 ?
C14 C13 . 1.524(3) ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?
C13 H13A . 0.99 ?
C13 H13B . 0.99 ?
C19 C18 . 1.522(2) ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C18 H18 . 1.0 ?
C20 C21 . 1.318(3) ?
C20 H20 . 0.95 ?
C21 C22 . 1.496(3) ?
C21 H21 . 0.95 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C17 C1 C2 O1 . . . . -62.5(2) ?
C4 C1 C2 O1 . . . . 172.93(15) ?
C6 C1 C2 O1 . . . . 57.9(2) ?
C17 C1 C2 N1 . . . . 118.69(15) ?
C4 C1 C2 N1 . . . . -5.93(16) ?
C6 C1 C2 N1 . . . . -120.94(15) ?
C5 O3 C4 O2 . . . . 90.26(15) ?
C5 O3 C4 C1 . . . . -29.97(16) ?
C5 O3 C4 C3 . . . . -142.45(13) ?
C17 C1 C4 O2 . . . . 21.25(19) ?
C2 C1 C4 O2 . . . . 143.81(13) ?
C6 C1 C4 O2 . . . . -95.76(15) ?
C17 C1 C4 O3 . . . . 141.97(13) ?
C2 C1 C4 O3 . . . . -95.47(13) ?
C6 C1 C4 O3 . . . . 24.96(15) ?
C17 C1 C4 C3 . . . . -106.52(15) ?
C2 C1 C4 C3 . . . . 16.05(15) ?
C6 C1 C4 C3 . . . . 136.47(13) ?
N1 C3 C4 O2 . . . . -144.84(14) ?
C18 C3 C4 O2 . . . . -23.1(2) ?
N1 C3 C4 O3 . . . . 90.15(14) ?
C18 C3 C4 O3 . . . . -148.07(14) ?
N1 C3 C4 C1 . . . . -19.71(16) ?
C18 C3 C4 C1 . . . . 102.07(16) ?
C4 O3 C5 C20 . . . . -106.38(15) ?
C4 O3 C5 C6 . . . . 22.60(16) ?
O1 C2 N1 C3 . . . . 173.48(15) ?
C1 C2 N1 C3 . . . . -7.69(19) ?
C18 C3 N1 C2 . . . . -107.83(16) ?
C4 C3 N1 C2 . . . . 17.38(18) ?
C17 C1 C6 C5 . . . . -135.32(13) ?
C2 C1 C6 C5 . . . . 100.66(15) ?
C4 C1 C6 C5 . . . . -12.02(15) ?
C17 C1 C6 C7 . . . . -8.51(16) ?
C2 C1 C6 C7 . . . . -132.54(14) ?
C4 C1 C6 C7 . . . . 114.79(14) ?
O3 C5 C6 C1 . . . . -5.02(15) ?
C20 C5 C6 C1 . . . . 118.68(15) ?
O3 C5 C6 C7 . . . . -123.02(14) ?
C20 C5 C6 C7 . . . . 0.7(2) ?
C1 C6 C7 C8 . . . . 148.88(14) ?
C5 C6 C7 C8 . . . . -94.01(18) ?
C1 C6 C7 C16 . . . . 24.32(16) ?
C5 C6 C7 C16 . . . . 141.43(14) ?
C12 C11 C10 C9 . . . . -178.21(14) ?
C12 C11 C10 C15 . . . . -55.67(19) ?
C15 C10 C9 C8 . . . . 15.0(3) ?
C11 C10 C9 C8 . . . . 136.85(19) ?
C10 C9 C8 C23 . . . . -178.83(18) ?
C10 C9 C8 C7 . . . . 2.8(3) ?
C16 C7 C8 C9 . . . . 13.0(2) ?
C6 C7 C8 C9 . . . . -107.55(19) ?
C16 C7 C8 C23 . . . . -165.42(16) ?
C6 C7 C8 C23 . . . . 74.0(2) ?
C10 C11 C12 C13 . . . . 53.2(2) ?
C10 C11 C12 C24 . . . . 177.05(15) ?
C2 C1 C17 O4 . . . . -64.7(2) ?
C4 C1 C17 O4 . . . . 52.6(2) ?
C6 C1 C17 O4 . . . . 170.10(16) ?
C2 C1 C17 C16 . . . . 114.24(14) ?
C4 C1 C17 C16 . . . . -128.50(15) ?
C6 C1 C17 C16 . . . . -10.97(17) ?
O4 C17 C16 C25 . . . . -32.7(2) ?
C1 C17 C16 C25 . . . . 148.40(15) ?
O4 C17 C16 C7 . . . . -155.09(17) ?
C1 C17 C16 C7 . . . . 25.99(17) ?
O4 C17 C16 C15 . . . . 91.00(19) ?
C1 C17 C16 C15 . . . . -87.91(16) ?
C8 C7 C16 C17 . . . . -155.95(13) ?
C6 C7 C16 C17 . . . . -30.43(16) ?
C8 C7 C16 C25 . . . . 82.75(18) ?
C6 C7 C16 C25 . . . . -151.73(14) ?
C8 C7 C16 C15 . . . . -44.48(18) ?
C6 C7 C16 C15 . . . . 81.04(15) ?
C9 C10 C15 C14 . . . . -177.05(15) ?
C11 C10 C15 C14 . . . . 59.55(18) ?
C9 C10 C15 C16 . . . . -47.75(19) ?
C11 C10 C15 C16 . . . . -171.16(14) ?
C17 C16 C15 C10 . . . . 173.98(14) ?
C25 C16 C15 C10 . . . . -63.56(19) ?
C7 C16 C15 C10 . . . . 63.52(16) ?
C17 C16 C15 C14 . . . . -59.91(18) ?
C25 C16 C15 C14 . . . . 62.55(19) ?
C7 C16 C15 C14 . . . . -170.38(14) ?
C10 C15 C14 C13 . . . . -61.75(18) ?
C16 C15 C14 C13 . . . . 171.66(14) ?
C15 C14 C13 C12 . . . . 59.44(19) ?
C24 C12 C13 C14 . . . . -179.30(17) ?
C11 C12 C13 C14 . . . . -54.9(2) ?
N1 C3 C18 O5 . . . . 49.40(18) ?
C4 C3 C18 O5 . . . . -66.47(19) ?
N1 C3 C18 C19 . . . . -69.72(18) ?
C4 C3 C18 C19 . . . . 174.41(14) ?
O3 C5 C20 C21 . . . . -112.44(19) ?
C6 C5 C20 C21 . . . . 126.31(19) ?
C5 C20 C21 C22 . . . . -178.4(2) ?
