#------------------------------------------------------------------------------
#$Date: 2021-09-30 00:45:03 +0200 (jue 30 de sep de 2021) $
#$Revision: 269375 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/36/7243628.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_7243628
loop_
_publ_author_name
'Le , Anh T.'
'Tran, Thanh Van Thi'
'Le, Duan T.'
'Gomila, Rosa Maria'
'Frontera, Antonio'
'Zubkov, Fedor Ivanovich'
_publ_section_title
;
 Synthesis, X-ray characterization and theoretical study of all-cis
 1,4:2,3:5,8:6,7-tetraepoxynaphthalenes: on the importance of
 through-space α-effect
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D1CE01040A
_journal_year                    2021
_chemical_formula_moiety         'C18 H19 N O9, 1.5(H2 O)'
_chemical_formula_sum            'C18 H22 N O10.5'
_chemical_formula_weight         420.36
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2021-07-09 deposited with the CCDC.	2021-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                74.88(3)
_cell_angle_beta                 86.45(3)
_cell_angle_gamma                66.47(3)
_cell_formula_units_Z            4
_cell_length_a                   11.287(2)
_cell_length_b                   11.583(2)
_cell_length_c                   15.893(3)
_cell_measurement_reflns_used    600
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.0
_cell_measurement_theta_min      3.3
_cell_volume                     1837.0(8)
_computing_cell_refinement       iMosflm
_computing_data_collection       Automar
_computing_data_reduction        iMosflm
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.96990
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_unetI/netI     0.1566
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21043
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        35.587
_diffrn_reflns_theta_max         38.519
_diffrn_reflns_theta_min         3.315
_exptl_absorpt_coefficient_mu    0.275
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scala (Evans, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       prism
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.0016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         7318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.0618
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1723
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3945
_reflns_number_total             7318
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01040a2.cif
_cod_data_source_block           XB3
_cod_original_formula_sum        'C18 H22 N O10.50'
_cod_database_code               7243628
_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   0.948
_shelx_estimated_absorpt_t_max   0.965
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_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 0.96202(15) 0.89896(14) 0.31215(10) 0.0165(4) Uani 1 1 d . . . . .
O2 O 1.02362(15) 0.71665(14) 0.24429(10) 0.0132(4) Uani 1 1 d . . . . .
O3 O 0.98199(15) 0.58622(14) 0.14758(11) 0.0143(4) Uani 1 1 d . . . . .
O4 O 0.85671(16) 0.54751(15) 0.04593(11) 0.0205(5) Uani 1 1 d . . . . .
O5 O 1.33098(16) 0.68217(15) 0.13880(12) 0.0252(5) Uani 1 1 d . . . . .
O6 O 0.64604(16) 0.78257(16) 0.31031(12) 0.0217(5) Uani 1 1 d . . . . .
O7 O 0.59292(15) 0.81315(15) 0.17010(11) 0.0186(4) Uani 1 1 d . . . . .
O8 O 0.76806(16) 0.95886(15) -0.00787(11) 0.0232(5) Uani 1 1 d . . . . .
O9 O 0.68613(15) 1.01461(15) 0.11491(11) 0.0174(4) Uani 1 1 d . . . . .
C1 C 1.0437(2) 0.7215(2) 0.02377(16) 0.0154(6) Uani 1 1 d . . . . .
H1A H 1.0904 0.6437 0.0015 0.019 Uiso 1 1 calc R U . . .
H1B H 1.0074 0.7978 -0.0270 0.019 Uiso 1 1 calc R U . . .
N2 N 1.13479(19) 0.74132(18) 0.07501(13) 0.0157(5) Uani 1 1 d . . . . .
C3 C 1.0766(2) 0.8504(2) 0.11595(16) 0.0170(6) Uani 1 1 d . . . . .
H3A H 1.0397 0.9334 0.0701 0.020 Uiso 1 1 calc R U . . .
H3B H 1.1443 0.8548 0.1503 0.020 Uiso 1 1 calc R U . . .
C3A C 0.9715(2) 0.8333(2) 0.17492(16) 0.0134(6) Uani 1 1 d . . . . .
C4 C 0.9005(2) 0.9355(2) 0.22642(16) 0.0151(6) Uani 1 1 d . . . . .
H4 H 0.8457 1.0281 0.1966 0.018 Uiso 1 1 calc R U . . .
C5 C 0.8570(2) 0.8615(2) 0.30196(16) 0.0149(6) Uani 1 1 d . . . . .
H5 H 0.7709 0.9012 0.3266 0.018 Uiso 1 1 calc R U . . .
C6 C 0.9058(2) 0.7243(2) 0.28670(16) 0.0141(6) Uani 1 1 d . . . . .
H6 H 0.9165 0.6527 0.3407 0.017 Uiso 1 1 calc R U . . .
C6A C 0.8175(2) 0.7301(2) 0.21179(16) 0.0129(6) Uani 1 1 d . . . . .
C7 C 0.8617(2) 0.5965(2) 0.18708(16) 0.0141(6) Uani 1 1 d . . . . .
H7 H 0.8687 0.5211 0.2375 0.017 Uiso 1 1 calc R U . . .
C8 C 0.7783(2) 0.6122(2) 0.10873(16) 0.0165(6) Uani 1 1 d . . . . .
H8 H 0.6842 0.6298 0.1130 0.020 Uiso 1 1 calc R U . . .
C9 C 0.8281(2) 0.6834(2) 0.03459(17) 0.0166(6) Uani 1 1 d . . . . .
H9 H 0.7696 0.7525 -0.0145 0.020 Uiso 1 1 calc R U . . .
C9A C 0.9343(2) 0.7033(2) 0.07842(16) 0.0127(6) Uani 1 1 d . . . . .
C9B C 0.8654(2) 0.8095(2) 0.13027(15) 0.0126(6) Uani 1 1 d . . . . .
C10 C 1.2609(2) 0.6593(2) 0.09398(17) 0.0174(6) Uani 1 1 d . . . . .
C11 C 1.3161(2) 0.5424(2) 0.05657(18) 0.0247(7) Uani 1 1 d . . . . .
H11A H 1.4066 0.4911 0.0775 0.037 Uiso 1 1 calc R U . . .
H11B H 1.3115 0.5716 -0.0073 0.037 Uiso 1 1 calc R U . . .
H11C H 1.2662 0.4884 0.0752 0.037 Uiso 1 1 calc R U . . .
C12 C 0.6777(2) 0.7792(2) 0.23606(17) 0.0151(6) Uani 1 1 d . . . . .
C13 C 0.4573(2) 0.8596(3) 0.19146(18) 0.0259(7) Uani 1 1 d . . . . .
H13A H 0.4028 0.8880 0.1382 0.039 Uiso 1 1 calc R U . . .
H13B H 0.4365 0.9331 0.2174 0.039 Uiso 1 1 calc R U . . .
H13C H 0.4413 0.7890 0.2331 0.039 Uiso 1 1 calc R U . . .
C14 C 0.7676(2) 0.9341(2) 0.07119(17) 0.0149(6) Uani 1 1 d . . . . .
C15 C 0.5929(3) 1.1361(2) 0.06218(18) 0.0266(7) Uani 1 1 d . . . . .
H15A H 0.6380 1.1785 0.0185 0.040 Uiso 1 1 calc R U . . .
H15B H 0.5469 1.1936 0.0997 0.040 Uiso 1 1 calc R U . . .
H15C H 0.5307 1.1183 0.0327 0.040 Uiso 1 1 calc R U . . .
O10 O 0.14653(16) 0.44342(15) 0.46235(11) 0.0196(4) Uani 1 1 d . . . . .
O11 O 0.02379(15) 0.40997(14) 0.35608(11) 0.0140(4) Uani 1 1 d . . . . .
O12 O -0.01405(15) 0.28292(14) 0.25472(10) 0.0132(4) Uani 1 1 d . . . . .
O13 O 0.05063(15) 0.10373(15) 0.18350(10) 0.0172(4) Uani 1 1 d . . . . .
O14 O -0.31328(16) 0.33979(16) 0.33119(12) 0.0254(5) Uani 1 1 d . . . . .
O15 O 0.36304(16) 0.22420(16) 0.19399(12) 0.0227(5) Uani 1 1 d . . . . .
O16 O 0.41537(15) 0.18007(15) 0.33620(11) 0.0179(4) Uani 1 1 d . . . . .
O17 O 0.22724(16) 0.03262(15) 0.50933(11) 0.0212(5) Uani 1 1 d . . . . .
O18 O 0.31969(15) -0.01871(15) 0.38752(10) 0.0166(4) Uani 1 1 d . . . . .
C16 C -0.0717(2) 0.1480(2) 0.37967(16) 0.0162(6) Uani 1 1 d . . . . .
H16A H -0.1375 0.1430 0.3440 0.019 Uiso 1 1 calc R U . . .
H16B H -0.0365 0.0658 0.4263 0.019 Uiso 1 1 calc R U . . .
N17 N -0.13203(18) 0.25862(18) 0.41884(13) 0.0141(5) Uani 1 1 d . . . . .
C18 C -0.0435(2) 0.2742(2) 0.47515(16) 0.0148(6) Uani 1 1 d . . . . .
H18A H -0.0105 0.1965 0.5254 0.018 Uiso 1 1 calc R U . . .
H18B H -0.0909 0.3513 0.4981 0.018 Uiso 1 1 calc R U . . .
C18A C 0.0687(2) 0.2911(2) 0.42436(16) 0.0132(6) Uani 1 1 d . . . . .
C19 C 0.1746(2) 0.3085(2) 0.47118(16) 0.0159(6) Uani 1 1 d . . . . .
H19 H 0.2317 0.2380 0.5202 0.019 Uiso 1 1 calc R U . . .
C20 C 0.2265(2) 0.3807(2) 0.39932(16) 0.0162(6) Uani 1 1 d . . . . .
H20 H 0.3209 0.3625 0.3968 0.019 Uiso 1 1 calc R U . . .
C21 C 0.1454(2) 0.4003(2) 0.31870(16) 0.0144(6) Uani 1 1 d . . . . .
H21 H 0.1402 0.4766 0.2695 0.017 Uiso 1 1 calc R U . . .
C21A C 0.1913(2) 0.2673(2) 0.29235(16) 0.0131(6) Uani 1 1 d . . . . .
C22 C 0.1047(2) 0.2764(2) 0.21452(16) 0.0140(6) Uani 1 1 d . . . . .
H22 H 0.0955 0.3492 0.1616 0.017 Uiso 1 1 calc R U . . .
C23 C 0.1551(2) 0.1406(2) 0.19733(16) 0.0135(6) Uani 1 1 d . . . . .
H23 H 0.2422 0.1019 0.1736 0.016 Uiso 1 1 calc R U . . .
C24 C 0.1097(2) 0.0643(2) 0.27049(16) 0.0142(6) Uani 1 1 d . . . . .
H24 H 0.1640 -0.0288 0.2996 0.017 Uiso 1 1 calc R U . . .
C24A C 0.0359(2) 0.1644(2) 0.32314(16) 0.0129(6) Uani 1 1 d . . . . .
C24B C 0.1403(2) 0.1869(2) 0.37137(15) 0.0127(6) Uani 1 1 d . . . . .
C25 C -0.2511(2) 0.3505(2) 0.38886(16) 0.0159(6) Uani 1 1 d . . . . .
C26 C -0.3096(2) 0.4643(2) 0.42906(17) 0.0226(7) Uani 1 1 d . . . . .
H26A H -0.2592 0.5183 0.4145 0.034 Uiso 1 1 calc R U . . .
H26B H -0.3084 0.4320 0.4926 0.034 Uiso 1 1 calc R U . . .
H26C H -0.3990 0.5166 0.4062 0.034 Uiso 1 1 calc R U . . .
C27 C 0.3307(2) 0.2203(2) 0.26869(17) 0.0152(6) Uani 1 1 d . . . . .
C28 C 0.5504(2) 0.1374(3) 0.31377(18) 0.0250(7) Uani 1 1 d . . . . .
H28A H 0.5642 0.2100 0.2728 0.038 Uiso 1 1 calc R U . . .
H28B H 0.5725 0.0650 0.2866 0.038 Uiso 1 1 calc R U . . .
H28C H 0.6056 0.1085 0.3668 0.038 Uiso 1 1 calc R U . . .
C29 C 0.2346(2) 0.0600(2) 0.43042(17) 0.0145(6) Uani 1 1 d . . . . .
C30 C 0.4076(2) -0.1435(2) 0.44123(17) 0.0237(7) Uani 1 1 d . . . . .
H30A H 0.4620 -0.1968 0.4036 0.036 Uiso 1 1 calc R U . . .
H30B H 0.3575 -0.1888 0.4770 0.036 Uiso 1 1 calc R U . . .
H30C H 0.4625 -0.1290 0.4793 0.036 Uiso 1 1 calc R U . . .
O19 O 0.24420(17) 0.72405(17) 0.35305(12) 0.0303(5) Uani 1 1 d . . . . .
H19A H 0.1657 0.7433 0.3286 0.045 Uiso 1 1 d R U . . .
H19B H 0.3036 0.6509 0.3404 0.045 Uiso 1 1 d R U . . .
O20 O 0.76150(17) 0.27481(17) 0.16315(12) 0.0307(5) Uani 1 1 d . . . . .
H20A H 0.8481 0.2493 0.1680 0.046 Uiso 1 1 d R U . . .
H20B H 0.7224 0.3188 0.2032 0.046 Uiso 1 1 d R U . . .
O21 O 0.42469(17) 0.50183(17) 0.29528(12) 0.0379(6) Uani 1 1 d . . . . .
H21A H 0.4077 0.5516 0.2395 0.057 Uiso 1 1 d R U . . .
H21B H 0.5110 0.4541 0.3045 0.057 Uiso 1 1 d 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 0.0070 0.0030 '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 0.0130 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0210 0.0120 '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
C5 O1 C4 60.74(15) . . ?
C3A O2 C6 98.42(17) . . ?
C9A O3 C7 98.37(17) . . ?
C9 O4 C8 61.35(15) . . ?
C12 O7 C13 115.69(19) . . ?
C14 O9 C15 115.9(2) . . ?
N2 C1 C9A 111.29(19) . . ?
N2 C1 H1A 109.4 . . ?
C9A C1 H1A 109.4 . . ?
N2 C1 H1B 109.4 . . ?
C9A C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
C10 N2 C1 124.79(18) . . ?
C10 N2 C3 119.64(18) . . ?
C1 N2 C3 115.13(18) . . ?
N2 C3 C3A 110.60(19) . . ?
N2 C3 H3A 109.5 . . ?
C3A C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
C3A C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
O2 C3A C3 110.63(19) . . ?
O2 C3A C4 101.24(18) . . ?
C3 C3A C4 119.0(2) . . ?
O2 C3A C9B 101.96(18) . . ?
C3 C3A C9B 114.52(19) . . ?
C4 C3A C9B 107.40(18) . . ?
O1 C4 C5 59.53(15) . . ?
O1 C4 C3A 111.49(17) . . ?
C5 C4 C3A 102.99(19) . . ?
O1 C4 H4 121.9 . . ?
C5 C4 H4 121.9 . . ?
C3A C4 H4 121.9 . . ?
O1 C5 C4 59.73(15) . . ?
O1 C5 C6 112.15(18) . . ?
C4 C5 C6 103.6(2) . . ?
O1 C5 H5 121.6 . . ?
C4 C5 H5 121.6 . . ?
C6 C5 H5 121.6 . . ?
O2 C6 C5 100.85(19) . . ?
O2 C6 C6A 102.78(18) . . ?
C5 C6 C6A 107.91(18) . . ?
O2 C6 H6 114.6 . . ?
C5 C6 H6 114.6 . . ?
C6A C6 H6 114.6 . . ?
C12 C6A C6 109.84(19) . . ?
C12 C6A C7 112.07(19) . . ?
C6 C6A C7 112.80(18) . . ?
C12 C6A C9B 121.40(19) . . ?
C6 C6A C9B 100.34(18) . . ?
C7 C6A C9B 99.71(18) . . ?
O3 C7 C8 101.35(19) . . ?
O3 C7 C6A 101.74(18) . . ?
C8 C7 C6A 109.98(18) . . ?
O3 C7 H7 114.1 . . ?
C8 C7 H7 114.1 . . ?
C6A C7 H7 114.1 . . ?
O4 C8 C9 59.07(15) . . ?
O4 C8 C7 111.28(19) . . ?
C9 C8 C7 103.3(2) . . ?
O4 C8 H8 122.0 . . ?
C9 C8 H8 122.0 . . ?
C7 C8 H8 122.0 . . ?
O4 C9 C8 59.58(16) . . ?
O4 C9 C9A 111.71(18) . . ?
C8 C9 C9A 102.85(19) . . ?
O4 C9 H9 121.9 . . ?
C8 C9 H9 121.9 . . ?
C9A C9 H9 121.9 . . ?
O3 C9A C1 110.95(18) . . ?
O3 C9A C9 101.04(19) . . ?
C1 C9A C9 118.37(19) . . ?
O3 C9A C9B 101.76(18) . . ?
C1 C9A C9B 114.85(19) . . ?
C9 C9A C9B 107.77(18) . . ?
C14 C9B C9A 111.12(19) . . ?
C14 C9B C3A 113.00(19) . . ?
C9A C9B C3A 109.01(18) . . ?
C14 C9B C6A 119.7(2) . . ?
C9A C9B C6A 101.69(18) . . ?
C3A C9B C6A 101.22(17) . . ?
O5 C10 N2 120.8(2) . . ?
O5 C10 C11 120.3(2) . . ?
N2 C10 C11 118.8(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O6 C12 O7 123.1(2) . . ?
O6 C12 C6A 122.6(2) . . ?
O7 C12 C6A 114.3(2) . . ?
O7 C13 H13A 109.5 . . ?
O7 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O7 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O8 C14 O9 123.6(2) . . ?
O8 C14 C9B 122.9(2) . . ?
O9 C14 C9B 113.4(2) . . ?
O9 C15 H15A 109.5 . . ?
O9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C19 O10 C20 61.32(15) . . ?
C21 O11 C18A 98.82(17) . . ?
C22 O12 C24A 98.72(17) . . ?
C24 O13 C23 60.67(15) . . ?
C27 O16 C28 114.82(19) . . ?
C29 O18 C30 115.7(2) . . ?
N17 C16 C24A 109.99(19) . . ?
N17 C16 H16A 109.7 . . ?
C24A C16 H16A 109.7 . . ?
N17 C16 H16B 109.7 . . ?
C24A C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C25 N17 C16 119.68(18) . . ?
C25 N17 C18 124.38(18) . . ?
C16 N17 C18 114.54(17) . . ?
N17 C18 C18A 110.41(19) . . ?
N17 C18 H18A 109.6 . . ?
C18A C18 H18A 109.6 . . ?
N17 C18 H18B 109.6 . . ?
C18A C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
O11 C18A C18 110.35(18) . . ?
O11 C18A C19 100.74(18) . . ?
C18 C18A C19 119.2(2) . . ?
O11 C18A C24B 101.66(18) . . ?
C18 C18A C24B 115.45(19) . . ?
C19 C18A C24B 107.10(18) . . ?
O10 C19 C20 59.71(15) . . ?
O10 C19 C18A 111.72(18) . . ?
C20 C19 C18A 102.94(19) . . ?
O10 C19 H19 121.9 . . ?
C20 C19 H19 121.9 . . ?
C18A C19 H19 121.9 . . ?
O10 C20 C19 58.96(15) . . ?
O10 C20 C21 111.33(19) . . ?
C19 C20 C21 103.7(2) . . ?
O10 C20 H20 121.9 . . ?
C19 C20 H20 121.9 . . ?
C21 C20 H20 121.9 . . ?
O11 C21 C20 101.22(19) . . ?
O11 C21 C21A 101.77(18) . . ?
C20 C21 C21A 109.16(18) . . ?
O11 C21 H21 114.4 . . ?
C20 C21 H21 114.4 . . ?
C21A C21 H21 114.4 . . ?
C27 C21A C21 112.02(19) . . ?
C27 C21A C22 109.24(19) . . ?
C21 C21A C22 112.24(18) . . ?
C27 C21A C24B 122.57(19) . . ?
C21 C21A C24B 99.77(18) . . ?
C22 C21A C24B 100.31(18) . . ?
O12 C22 C23 101.00(19) . . ?
O12 C22 C21A 102.75(18) . . ?
C23 C22 C21A 107.42(18) . . ?
O12 C22 H22 114.7 . . ?
C23 C22 H22 114.7 . . ?
C21A C22 H22 114.7 . . ?
O13 C23 C24 59.66(15) . . ?
O13 C23 C22 112.05(18) . . ?
C24 C23 C22 103.8(2) . . ?
O13 C23 H23 121.6 . . ?
C24 C23 H23 121.6 . . ?
C22 C23 H23 121.6 . . ?
O13 C24 C23 59.67(15) . . ?
O13 C24 C24A 111.30(17) . . ?
C23 C24 C24A 102.86(19) . . ?
O13 C24 H24 122.0 . . ?
C23 C24 H24 122.0 . . ?
C24A C24 H24 122.0 . . ?
O12 C24A C16 110.23(19) . . ?
O12 C24A C24 101.21(18) . . ?
C16 C24A C24 120.0(2) . . ?
O12 C24A C24B 101.60(18) . . ?
C16 C24A C24B 114.13(19) . . ?
C24 C24A C24B 107.39(18) . . ?
C29 C24B C18A 111.33(19) . . ?
C29 C24B C21A 120.3(2) . . ?
C18A C24B C21A 102.02(18) . . ?
C29 C24B C24A 111.82(19) . . ?
C18A C24B C24A 109.03(18) . . ?
C21A C24B C24A 101.35(17) . . ?
O14 C25 N17 121.2(2) . . ?
O14 C25 C26 120.3(2) . . ?
N17 C25 C26 118.5(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O15 C27 O16 123.0(2) . . ?
O15 C27 C21A 122.6(2) . . ?
O16 C27 C21A 114.3(2) . . ?
O16 C28 H28A 109.5 . . ?
O16 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O16 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O17 C29 O18 123.9(2) . . ?
O17 C29 C24B 122.2(2) . . ?
O18 C29 C24B 113.9(2) . . ?
O18 C30 H30A 109.5 . . ?
O18 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O18 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H19A O19 H19B 109.5 . . ?
H20A O20 H20B 110.5 . . ?
H21A O21 H21B 109.5 . . ?
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 C5 1.446(3) . ?
O1 C4 1.449(3) . ?
O2 C3A 1.434(3) . ?
O2 C6 1.434(3) . ?
O3 C9A 1.432(3) . ?
O3 C7 1.434(3) . ?
O4 C9 1.438(3) . ?
O4 C8 1.446(3) . ?
O5 C10 1.240(3) . ?
O6 C12 1.218(3) . ?
O7 C12 1.334(3) . ?
O7 C13 1.456(3) . ?
O8 C14 1.214(3) . ?
O9 C14 1.332(3) . ?
O9 C15 1.449(3) . ?
C1 N2 1.471(3) . ?
C1 C9A 1.517(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
N2 C10 1.357(3) . ?
N2 C3 1.471(3) . ?
C3 C3A 1.509(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3A C4 1.542(3) . ?
C3A C9B 1.577(3) . ?
C4 C5 1.464(4) . ?
C4 H4 1.0000 . ?
C5 C6 1.540(3) . ?
C5 H5 1.0000 . ?
C6 C6A 1.570(3) . ?
C6 H6 1.0000 . ?
C6A C12 1.512(4) . ?
C6A C7 1.573(3) . ?
C6A C9B 1.583(4) . ?
C7 C8 1.536(3) . ?
C7 H7 1.0000 . ?
C8 C9 1.472(4) . ?
C8 H8 1.0000 . ?
C9 C9A 1.544(3) . ?
C9 H9 1.0000 . ?
C9A C9B 1.576(3) . ?
C9B C14 1.527(3) . ?
C10 C11 1.509(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
O10 C19 1.435(3) . ?
O10 C20 1.446(3) . ?
O11 C21 1.435(3) . ?
O11 C18A 1.436(3) . ?
O12 C22 1.431(3) . ?
O12 C24A 1.437(3) . ?
O13 C24 1.451(3) . ?
O13 C23 1.451(3) . ?
O14 C25 1.247(3) . ?
O15 C27 1.215(3) . ?
O16 C27 1.339(3) . ?
O16 C28 1.456(3) . ?
O17 C29 1.217(3) . ?
O18 C29 1.328(3) . ?
O18 C30 1.456(3) . ?
C16 N17 1.470(3) . ?
C16 C24A 1.509(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
N17 C25 1.356(3) . ?
N17 C18 1.474(3) . ?
C18 C18A 1.511(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18A C19 1.550(3) . ?
C18A C24B 1.577(3) . ?
C19 C20 1.469(4) . ?
C19 H19 1.0000 . ?
C20 C21 1.536(3) . ?
C20 H20 1.0000 . ?
C21 C21A 1.578(3) . ?
C21 H21 1.0000 . ?
C21A C27 1.504(4) . ?
C21A C22 1.580(3) . ?
C21A C24B 1.582(4) . ?
C22 C23 1.537(3) . ?
C22 H22 1.0000 . ?
C23 C24 1.466(4) . ?
C23 H23 1.0000 . ?
C24 C24A 1.545(3) . ?
C24 H24 1.0000 . ?
C24A C24B 1.584(3) . ?
C24B C29 1.525(3) . ?
C25 C26 1.508(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O19 H19A 0.9087 . ?
O19 H19B 0.9090 . ?
O20 H20A 0.9029 . ?
O20 H20B 0.9031 . ?
O21 H21A 0.9061 . ?
O21 H21B 0.9061 . ?
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
C1 H1A O4 0.99 2.36 3.324(3) 163.3 2_765
C1 H1B O13 0.99 2.46 3.364(3) 152.0 2_665
C4 H4 O20 1.00 2.54 3.483(3) 157.1 1_565
C6 H6 O11 1.00 2.53 3.234(3) 127.4 1_655
C7 H7 O11 1.00 2.37 3.107(3) 129.9 1_655
C7 H7 O12 1.00 2.48 3.225(3) 130.5 1_655
C15 H15B O15 0.98 2.45 3.239(3) 137.6 1_565
C18 H18A O1 0.99 2.53 3.416(3) 149.1 2_666
C18 H18B O10 0.99 2.45 3.399(3) 161.3 2_566
C21 H21 O2 1.00 2.49 3.261(3) 133.9 1_455
C21 H21 O3 1.00 2.43 3.135(3) 127.3 1_455
C22 H22 O3 1.00 2.48 3.186(3) 127.5 1_455
C24 H24 O19 1.00 2.55 3.511(3) 161.7 1_545
C26 H26B O19 0.98 2.58 3.519(4) 159.9 2_566
C28 H28C O17 0.98 2.54 3.481(3) 162.2 2_656
C30 H30A O6 0.98 2.44 3.271(3) 141.8 1_545
O19 H19A O1 0.91 2.26 3.015(3) 139.7 1_455
O19 H19A O2 0.91 2.31 3.158(2) 155.2 1_455
O19 H19B O21 0.91 2.00 2.904(3) 172.1 .
O20 H20A O12 0.90 2.35 3.044(2) 134.0 1_655
O20 H20A O13 0.90 2.21 3.052(3) 154.0 1_655
O20 H20B O14 0.90 2.11 2.945(3) 154.1 1_655
O21 H21A O5 0.91 1.86 2.742(3) 163.6 1_455
O21 H21B O14 0.91 1.89 2.795(3) 173.9 1_655
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
C9A C1 N2 C10 116.3(3) . . . . ?
C9A C1 N2 C3 -56.1(3) . . . . ?
C10 N2 C3 C3A -115.3(2) . . . . ?
C1 N2 C3 C3A 57.5(3) . . . . ?
C6 O2 C3A C3 -178.76(16) . . . . ?
C6 O2 C3A C4 54.17(19) . . . . ?
C6 O2 C3A C9B -56.54(18) . . . . ?
N2 C3 C3A O2 61.8(2) . . . . ?
N2 C3 C3A C4 178.29(18) . . . . ?
N2 C3 C3A C9B -52.8(3) . . . . ?
C5 O1 C4 C3A -92.8(2) . . . . ?
O2 C3A C4 O1 29.5(2) . . . . ?
C3 C3A C4 O1 -91.9(3) . . . . ?
C9B C3A C4 O1 135.9(2) . . . . ?
O2 C3A C4 C5 -32.6(2) . . . . ?
C3 C3A C4 C5 -154.0(2) . . . . ?
C9B C3A C4 C5 73.9(2) . . . . ?
C4 O1 C5 C6 93.2(2) . . . . ?
C3A C4 C5 O1 107.48(18) . . . . ?
O1 C4 C5 C6 -107.96(18) . . . . ?
C3A C4 C5 C6 -0.5(2) . . . . ?
C3A O2 C6 C5 -54.30(18) . . . . ?
C3A O2 C6 C6A 57.08(18) . . . . ?
O1 C5 C6 O2 -29.1(2) . . . . ?
C4 C5 C6 O2 33.4(2) . . . . ?
O1 C5 C6 C6A -136.5(2) . . . . ?
C4 C5 C6 C6A -74.0(2) . . . . ?
O2 C6 C6A C12 -162.82(18) . . . . ?
C5 C6 C6A C12 -56.8(3) . . . . ?
O2 C6 C6A C7 71.4(2) . . . . ?
C5 C6 C6A C7 177.4(2) . . . . ?
O2 C6 C6A C9B -33.84(19) . . . . ?
C5 C6 C6A C9B 72.2(2) . . . . ?
C9A O3 C7 C8 54.19(18) . . . . ?
C9A O3 C7 C6A -59.25(18) . . . . ?
C12 C6A C7 O3 166.84(18) . . . . ?
C6 C6A C7 O3 -68.6(2) . . . . ?
C9B C6A C7 O3 37.07(19) . . . . ?
C12 C6A C7 C8 60.0(3) . . . . ?
C6 C6A C7 C8 -175.4(2) . . . . ?
C9B C6A C7 C8 -69.8(2) . . . . ?
C9 O4 C8 C7 -93.1(2) . . . . ?
O3 C7 C8 O4 29.3(2) . . . . ?
C6A C7 C8 O4 136.4(2) . . . . ?
O3 C7 C8 C9 -32.4(2) . . . . ?
C6A C7 C8 C9 74.7(2) . . . . ?
C8 O4 C9 C9A 92.5(2) . . . . ?
C7 C8 C9 O4 107.04(18) . . . . ?
O4 C8 C9 C9A -107.82(18) . . . . ?
C7 C8 C9 C9A -0.8(2) . . . . ?
C7 O3 C9A C1 179.03(16) . . . . ?
C7 O3 C9A C9 -54.59(18) . . . . ?
C7 O3 C9A C9B 56.40(18) . . . . ?
N2 C1 C9A O3 -64.9(2) . . . . ?
N2 C1 C9A C9 179.03(18) . . . . ?
N2 C1 C9A C9B 49.8(3) . . . . ?
O4 C9 C9A O3 -28.3(2) . . . . ?
C8 C9 C9A O3 33.7(2) . . . . ?
O4 C9 C9A C1 92.9(3) . . . . ?
C8 C9 C9A C1 155.03(19) . . . . ?
O4 C9 C9A C9B -134.6(2) . . . . ?
C8 C9 C9A C9B -72.5(2) . . . . ?
O3 C9A C9B C14 -159.92(19) . . . . ?
C1 C9A C9B C14 80.2(2) . . . . ?
C9 C9A C9B C14 -54.1(3) . . . . ?
O3 C9A C9B C3A 74.9(2) . . . . ?
C1 C9A C9B C3A -45.0(3) . . . . ?
C9 C9A C9B C3A -179.3(2) . . . . ?
O3 C9A C9B C6A -31.4(2) . . . . ?
C1 C9A C9B C6A -151.36(18) . . . . ?
C9 C9A C9B C6A 74.4(2) . . . . ?
O2 C3A C9B C14 163.06(19) . . . . ?
C3 C3A C9B C14 -77.4(3) . . . . ?
C4 C3A C9B C14 57.1(3) . . . . ?
O2 C3A C9B C9A -72.9(2) . . . . ?
C3 C3A C9B C9A 46.6(3) . . . . ?
C4 C3A C9B C9A -178.85(19) . . . . ?
O2 C3A C9B C6A 33.8(2) . . . . ?
C3 C3A C9B C6A 153.30(18) . . . . ?
C4 C3A C9B C6A -72.2(2) . . . . ?
C12 C6A C9B C14 -3.9(3) . . . . ?
C6 C6A C9B C14 -124.9(2) . . . . ?
C7 C6A C9B C14 119.6(2) . . . . ?
C12 C6A C9B C9A -126.7(2) . . . . ?
C6 C6A C9B C9A 112.31(17) . . . . ?
C7 C6A C9B C9A -3.22(19) . . . . ?
C12 C6A C9B C3A 121.0(2) . . . . ?
C6 C6A C9B C3A -0.04(19) . . . . ?
C7 C6A C9B C3A -115.56(17) . . . . ?
C1 N2 C10 O5 -178.9(2) . . . . ?
C3 N2 C10 O5 -6.9(4) . . . . ?
C1 N2 C10 C11 3.5(4) . . . . ?
C3 N2 C10 C11 175.6(2) . . . . ?
C13 O7 C12 O6 2.0(3) . . . . ?
C13 O7 C12 C6A 179.39(19) . . . . ?
C6 C6A C12 O6 -15.8(3) . . . . ?
C7 C6A C12 O6 110.4(3) . . . . ?
C9B C6A C12 O6 -132.2(2) . . . . ?
C6 C6A C12 O7 166.81(18) . . . . ?
C7 C6A C12 O7 -67.0(3) . . . . ?
C9B C6A C12 O7 50.5(3) . . . . ?
C15 O9 C14 O8 1.4(4) . . . . ?
C15 O9 C14 C9B 178.6(2) . . . . ?
C9A C9B C14 O8 -17.5(3) . . . . ?
C3A C9B C14 O8 105.4(3) . . . . ?
C6A C9B C14 O8 -135.6(2) . . . . ?
C9A C9B C14 O9 165.3(2) . . . . ?
C3A C9B C14 O9 -71.8(3) . . . . ?
C6A C9B C14 O9 47.2(3) . . . . ?
C24A C16 N17 C25 106.5(2) . . . . ?
C24A C16 N17 C18 -60.5(3) . . . . ?
C25 N17 C18 C18A -108.1(3) . . . . ?
C16 N17 C18 C18A 58.3(3) . . . . ?
C21 O11 C18A C18 -178.91(16) . . . . ?
C21 O11 C18A C19 54.25(18) . . . . ?
C21 O11 C18A C24B -55.92(18) . . . . ?
N17 C18 C18A O11 64.6(2) . . . . ?
N17 C18 C18A C19 -179.68(18) . . . . ?
N17 C18 C18A C24B -50.0(3) . . . . ?
C20 O10 C19 C18A -92.7(2) . . . . ?
O11 C18A C19 O10 28.7(2) . . . . ?
C18 C18A C19 O10 -92.0(3) . . . . ?
C24B C18A C19 O10 134.6(2) . . . . ?
O11 C18A C19 C20 -33.5(2) . . . . ?
C18 C18A C19 C20 -154.3(2) . . . . ?
C24B C18A C19 C20 72.4(2) . . . . ?
C19 O10 C20 C21 93.5(2) . . . . ?
C18A C19 C20 O10 107.79(18) . . . . ?
O10 C19 C20 C21 -106.88(18) . . . . ?
C18A C19 C20 C21 0.9(2) . . . . ?
C18A O11 C21 C20 -53.84(18) . . . . ?
C18A O11 C21 C21A 58.69(18) . . . . ?
O10 C20 C21 O11 -29.7(2) . . . . ?
C19 C20 C21 O11 32.0(2) . . . . ?
O10 C20 C21 C21A -136.5(2) . . . . ?
C19 C20 C21 C21A -74.8(2) . . . . ?
O11 C21 C21A C27 -167.82(19) . . . . ?
C20 C21 C21A C27 -61.4(3) . . . . ?
O11 C21 C21A C22 68.9(2) . . . . ?
C20 C21 C21A C22 175.3(2) . . . . ?
O11 C21 C21A C24B -36.61(19) . . . . ?
C20 C21 C21A C24B 69.8(2) . . . . ?
C24A O12 C22 C23 53.92(18) . . . . ?
C24A O12 C22 C21A -56.97(18) . . . . ?
C27 C21A C22 O12 163.34(18) . . . . ?
C21 C21A C22 O12 -71.8(2) . . . . ?
C24B C21A C22 O12 33.32(19) . . . . ?
C27 C21A C22 C23 57.3(3) . . . . ?
C21 C21A C22 C23 -177.8(2) . . . . ?
C24B C21A C22 C23 -72.7(2) . . . . ?
C24 O13 C23 C22 -93.5(2) . . . . ?
O12 C22 C23 O13 29.4(2) . . . . ?
C21A C22 C23 O13 136.7(2) . . . . ?
O12 C22 C23 C24 -33.1(2) . . . . ?
C21A C22 C23 C24 74.2(2) . . . . ?
C23 O13 C24 C24A 92.8(2) . . . . ?
C22 C23 C24 O13 107.71(18) . . . . ?
O13 C23 C24 C24A -107.34(17) . . . . ?
C22 C23 C24 C24A 0.4(2) . . . . ?
C22 O12 C24A C16 178.14(16) . . . . ?
C22 O12 C24A C24 -53.81(19) . . . . ?
C22 O12 C24A C24B 56.78(18) . . . . ?
N17 C16 C24A O12 -59.7(2) . . . . ?
N17 C16 C24A C24 -176.62(18) . . . . ?
N17 C16 C24A C24B 53.8(2) . . . . ?
O13 C24 C24A O12 -29.8(2) . . . . ?
C23 C24 C24A O12 32.4(2) . . . . ?
O13 C24 C24A C16 91.6(3) . . . . ?
C23 C24 C24A C16 153.8(2) . . . . ?
O13 C24 C24A C24B -135.9(2) . . . . ?
C23 C24 C24A C24B -73.7(2) . . . . ?
O11 C18A C24B C29 160.68(19) . . . . ?
C18 C18A C24B C29 -79.9(2) . . . . ?
C19 C18A C24B C29 55.5(3) . . . . ?
O11 C18A C24B C21A 31.1(2) . . . . ?
C18 C18A C24B C21A 150.59(19) . . . . ?
C19 C18A C24B C21A -74.1(2) . . . . ?
O11 C18A C24B C24A -75.5(2) . . . . ?
C18 C18A C24B C24A 44.0(3) . . . . ?
C19 C18A C24B C24A 179.30(19) . . . . ?
C27 C21A C24B C29 3.5(3) . . . . ?
C21 C21A C24B C29 -120.6(2) . . . . ?
C22 C21A C24B C29 124.4(2) . . . . ?
C27 C21A C24B C18A 127.2(2) . . . . ?
C21 C21A C24B C18A 3.08(19) . . . . ?
C22 C21A C24B C18A -111.86(17) . . . . ?
C27 C21A C24B C24A -120.3(2) . . . . ?
C21 C21A C24B C24A 115.58(17) . . . . ?
C22 C21A C24B C24A 0.64(19) . . . . ?
O12 C24A C24B C29 -163.52(19) . . . . ?
C16 C24A C24B C29 77.9(2) . . . . ?
C24 C24A C24B C29 -57.7(3) . . . . ?
O12 C24A C24B C18A 72.9(2) . . . . ?
C16 C24A C24B C18A -45.7(3) . . . . ?
C24 C24A C24B C18A 178.74(19) . . . . ?
O12 C24A C24B C21A -34.2(2) . . . . ?
C16 C24A C24B C21A -152.76(18) . . . . ?
C24 C24A C24B C21A 71.6(2) . . . . ?
C16 N17 C25 O14 3.4(4) . . . . ?
C18 N17 C25 O14 169.1(2) . . . . ?
C16 N17 C25 C26 -178.8(2) . . . . ?
C18 N17 C25 C26 -13.1(4) . . . . ?
C28 O16 C27 O15 -1.8(3) . . . . ?
C28 O16 C27 C21A -178.52(19) . . . . ?
C21 C21A C27 O15 -107.0(3) . . . . ?
C22 C21A C27 O15 18.0(3) . . . . ?
C24B C21A C27 O15 134.6(2) . . . . ?
C21 C21A C27 O16 69.7(3) . . . . ?
C22 C21A C27 O16 -165.26(18) . . . . ?
C24B C21A C27 O16 -48.6(3) . . . . ?
C30 O18 C29 O17 -0.4(3) . . . . ?
C30 O18 C29 C24B -177.3(2) . . . . ?
C18A C24B C29 O17 18.8(3) . . . . ?
C21A C24B C29 O17 138.0(2) . . . . ?
C24A C24B C29 O17 -103.4(3) . . . . ?
C18A C24B C29 O18 -164.3(2) . . . . ?
C21A C24B C29 O18 -45.1(3) . . . . ?
C24A C24B C29 O18 73.5(3) . . . . ?
