#------------------------------------------------------------------------------
#$Date: 2025-08-23 00:36:08 +0100 (Sat, 23 Aug 2025) $
#$Revision: 301880 $
#$URL: svn://www.crystallography.net/cod/cif/8/00/01/8000150.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_8000150
loop_
_publ_author_name
'Yoshida, Sanae'
'Kito, Keijiro'
'Ooi, Takashi'
'Kanoh, Kaneo'
'Shizuri, Yoshikazu'
'Kusumi, Takenori'
_publ_section_title
;
 Four Pimarane Diterpenes from Marine Fungus: Chloroform Incorporated in
 Crystal Lattice for Absolute Configuration Analysis by X-ray
;
_journal_issue                   11
_journal_name_full               'Chemistry Letters'
_journal_page_first              1386
_journal_paper_doi               10.1246/cl.2007.1386
_journal_volume                  36
_journal_year                    2007
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C20 H28 O5 '
_chemical_formula_sum            'C20 H28 O5'
_chemical_formula_weight         348.44
_chemical_melting_point_gt       490.7
_chemical_melting_point_lt       491.6
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.03(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.397(9)
_cell_length_b                   10.140(3)
_cell_length_c                   8.257(3)
_cell_measurement_reflns_used    7287
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     1802.3(11)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9926
_diffrn_measured_fraction_theta_max 0.9926
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8862
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             752.00
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     254
_refine_ls_number_reflns         2157
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0490
_reflns_number_gt                1354
_reflns_number_total             2157
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            36-1386sup1.cif
_cod_data_source_block           '_compound_4'
_cod_original_formula_sum        'C20 H28 O5 '
_cod_database_code               8000150
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,-Z
3 1/2+X,1/2+Y,+Z
4 1/2-X,1/2+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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O(1) O 0.2801(1) 0.3279(2) 0.5700(2) 0.0302(7) Uani 1.00 1 d .
O(2) O 0.21975(9) 0.2755(2) 0.7893(3) 0.0296(7) Uani 1.00 1 d .
O(3) O 0.23598(9) 0.4377(2) 1.1197(2) 0.0317(6) Uani 1.00 1 d .
O(4) O 0.3489(1) 0.3894(2) 1.1116(2) 0.0345(7) Uani 1.00 1 d .
O(5) O 0.2454(1) 0.6073(2) 0.9432(2) 0.0288(7) Uani 1.00 1 d .
C(6) C 0.2475(1) 0.4658(3) 0.9684(4) 0.0247(9) Uani 1.00 1 d .
C(7) C 0.3720(1) 0.4980(3) 0.5241(4) 0.033(1) Uani 1.00 1 d .
C(8) C 0.3930(2) 0.4695(3) 0.8355(4) 0.032(1) Uani 1.00 1 d .
C(9) C 0.2194(1) 0.4971(3) 0.6748(4) 0.0240(9) Uani 1.00 1 d .
C(10) C 0.3089(1) 0.5454(3) 0.5363(4) 0.0277(9) Uani 1.00 1 d .
C(11) C 0.3142(1) 0.4271(3) 0.9753(4) 0.0237(9) Uani 1.00 1 d .
C(12) C 0.2268(2) 0.6324(3) 0.7617(4) 0.029(1) Uani 1.00 1 d .
C(13) C 0.1706(1) 0.4987(3) 0.5014(4) 0.032(1) Uani 1.00 1 d .
C(14) C 0.2020(1) 0.4093(3) 0.8102(4) 0.0250(9) Uani 1.00 1 d .
C(15) C 0.3336(1) 0.4484(3) 0.8204(4) 0.0235(9) Uani 1.00 1 d .
C(16) C 0.4219(2) 0.5047(3) 0.6978(4) 0.037(1) Uani 1.00 1 d .
C(17) C 0.1131(1) 0.5346(3) 0.8939(4) 0.046(1) Uani 1.00 1 d .
C(18) C 0.0915(1) 0.3962(3) 0.6297(4) 0.044(1) Uani 1.00 1 d .
C(19) C 0.2840(1) 0.4547(3) 0.6518(4) 0.0259(9) Uani 1.00 1 d .
C(20) C 0.1179(1) 0.2915(3) 0.9099(4) 0.042(1) Uani 1.00 1 d .
C(21) C 0.1323(1) 0.4112(3) 0.8126(4) 0.033(1) Uani 1.00 1 d .
C(22) C 0.1041(2) 0.5043(3) 0.5124(4) 0.041(1) Uani 1.00 1 d .
C(23) C 0.4480(2) 0.6460(3) 0.7321(4) 0.060(1) Uani 1.00 1 d .
C(24) C 0.4755(2) 0.4154(5) 0.7000(5) 0.066(2) Uani 1.00 1 d .
C(25) C 0.4820(2) 0.2996(5) 0.7528(6) 0.094(2) Uani 1.00 1 d .
H(1) H 0.4206 0.4613 0.9455 0.039 Uiso 1.00 1 c R
H(2) H 0.5076 0.4508 0.6583 0.081 Uiso 1.00 1 c R
H(3) H 0.5178 0.2517 0.7471 0.113 Uiso 1.00 1 c R
H(4) H 0.4515 0.2586 0.7959 0.113 Uiso 1.00 1 c R
H(5) H 0.3850 0.5529 0.4468 0.039 Uiso 1.00 1 c R
H(6) H 0.3685 0.4096 0.4843 0.039 Uiso 1.00 1 c R
H(7) H 0.2806 0.5450 0.4268 0.032 Uiso 1.00 1 c R
H(8) H 0.3124 0.6324 0.5806 0.032 Uiso 1.00 1 c R
H(9) H 0.2578 0.6832 0.7315 0.033 Uiso 1.00 1 c R
H(10) H 0.1885 0.6785 0.7306 0.033 Uiso 1.00 1 c R
H(11) H 0.1755 0.4212 0.4417 0.036 Uiso 1.00 1 c R
H(12) H 0.1774 0.5742 0.4406 0.036 Uiso 1.00 1 c R
H(13) H 0.0489 0.3984 0.6276 0.048 Uiso 1.00 1 c R
H(14) H 0.1009 0.3134 0.5886 0.049 Uiso 1.00 1 c R
H(15) H 0.0766 0.4922 0.4031 0.045 Uiso 1.00 1 c R
H(16) H 0.0965 0.5878 0.5551 0.045 Uiso 1.00 1 c R
H(17) H 0.0761 0.2959 0.9149 0.050 Uiso 1.00 1 c R
H(18) H 0.1238 0.2128 0.8538 0.050 Uiso 1.00 1 c R
H(19) H 0.1450 0.2916 1.0209 0.050 Uiso 1.00 1 c R
H(20) H 0.0723 0.5242 0.9055 0.055 Uiso 1.00 1 c R
H(21) H 0.1414 0.5480 1.0017 0.055 Uiso 1.00 1 c R
H(22) H 0.1141 0.6086 0.8242 0.055 Uiso 1.00 1 c R
H(23) H 0.4775 0.6506 0.8397 0.071 Uiso 1.00 1 c R
H(24) H 0.4673 0.6709 0.6477 0.071 Uiso 1.00 1 c R
H(25) H 0.4145 0.7041 0.7292 0.071 Uiso 1.00 1 c R
H(26) H 0.2702 0.4342 1.2204 0.039 Uiso 1.00 1 c R
H(27) H 0.2278 0.2246 0.8879 0.035 Uiso 1.00 1 c R
H(28) H 0.2564 0.2875 0.6143 0.036 Uiso 1.00 1 c R
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O(1) 0.044(2) 0.022(1) 0.025(1) -0.001(1) 0.009(1) -0.006(1)
O(2) 0.042(2) 0.016(1) 0.028(1) -0.000(1) 0.005(1) 0.002(1)
O(3) 0.038(1) 0.036(1) 0.022(1) -0.001(1) 0.010(1) -0.000(1)
O(4) 0.037(1) 0.037(1) 0.025(1) 0.001(1) 0.003(1) 0.001(1)
O(5) 0.042(2) 0.019(1) 0.025(1) 0.001(1) 0.009(1) -0.004(1)
C(6) 0.034(2) 0.019(2) 0.020(2) 0.004(2) 0.007(2) 0.003(1)
C(7) 0.041(2) 0.035(2) 0.021(2) -0.000(2) 0.006(2) 0.002(2)
C(8) 0.039(2) 0.035(2) 0.022(2) 0.001(2) 0.007(2) 0.001(2)
C(9) 0.026(2) 0.016(2) 0.026(2) -0.001(1) 0.002(2) -0.004(1)
C(10) 0.034(2) 0.027(2) 0.019(2) -0.001(2) 0.002(2) 0.002(2)
C(11) 0.028(2) 0.013(2) 0.027(2) -0.005(2) 0.002(2) -0.002(2)
C(12) 0.033(2) 0.018(2) 0.033(2) 0.003(2) 0.006(2) -0.002(2)
C(13) 0.037(2) 0.029(2) 0.024(2) -0.005(2) -0.002(2) 0.002(2)
C(14) 0.027(2) 0.013(2) 0.034(2) 0.000(1) 0.007(2) -0.002(2)
C(15) 0.028(2) 0.018(2) 0.024(2) 0.006(2) 0.007(1) -0.003(1)
C(16) 0.030(2) 0.051(3) 0.031(2) 0.003(2) 0.009(2) 0.007(2)
C(17) 0.035(2) 0.048(2) 0.055(2) 0.008(2) 0.011(2) 0.006(2)
C(18) 0.030(2) 0.043(2) 0.050(2) -0.003(2) -0.007(2) 0.013(2)
C(19) 0.034(2) 0.018(2) 0.021(2) -0.001(2) 0.001(2) -0.002(2)
C(20) 0.031(2) 0.050(2) 0.043(2) -0.006(2) 0.009(2) 0.006(2)
C(21) 0.029(2) 0.024(2) 0.043(2) -0.001(2) 0.007(2) 0.005(2)
C(22) 0.036(2) 0.040(2) 0.036(2) -0.001(2) -0.007(2) 0.007(2)
C(23) 0.058(3) 0.088(4) 0.031(2) -0.029(3) 0.009(2) 0.002(2)
C(24) 0.064(3) 0.098(4) 0.039(2) 0.026(3) 0.020(2) 0.015(3)
C(25) 0.085(4) 0.107(4) 0.091(4) 0.046(4) 0.023(3) -0.003(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, 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
O(1) C(19) C(9) 111.3(2)
O(1) C(19) C(10) 103.1(2)
O(1) C(19) C(15) 108.9(2)
O(2) C(14) C(9) 108.7(3)
O(2) C(14) C(6) 108.4(2)
O(2) C(14) C(21) 108.8(2)
O(3) C(6) C(11) 109.8(2)
O(3) C(6) C(14) 116.9(3)
O(3) C(6) O(5) 109.3(2)
O(4) C(11) C(15) 124.9(3)
O(4) C(11) C(6) 118.2(3)
O(5) C(6) C(11) 104.5(2)
O(5) C(6) C(14) 105.2(2)
C(12) O(5) C(6) 108.0(2)
O(5) C(12) C(9) 106.7(2)
C(14) C(6) C(11) 110.4(3)
C(6) C(11) C(15) 116.6(2)
C(6) C(14) C(9) 99.2(2)
C(6) C(14) C(21) 114.5(3)
C(16) C(7) C(10) 111.6(3)
C(7) C(10) C(19) 110.8(2)
C(7) C(16) C(8) 109.8(3)
C(7) C(16) C(23) 110.4(3)
C(7) C(16) C(24) 110.6(3)
C(8) C(15) C(11) 118.2(3)
C(16) C(8) C(15) 127.0(3)
C(8) C(15) C(19) 122.8(3)
C(8) C(16) C(23) 107.6(3)
C(8) C(16) C(24) 111.0(3)
C(13) C(9) C(12) 112.4(2)
C(14) C(9) C(12) 101.0(2)
C(19) C(9) C(12) 108.5(2)
C(14) C(9) C(13) 114.7(2)
C(19) C(9) C(13) 109.4(3)
C(9) C(13) C(22) 113.6(3)
C(19) C(9) C(14) 110.5(2)
C(9) C(14) C(21) 116.7(2)
C(9) C(19) C(10) 114.6(2)
C(9) C(19) C(15) 111.4(3)
C(10) C(19) C(15) 107.1(2)
C(11) C(15) C(19) 118.9(3)
C(13) C(22) C(18) 111.3(3)
C(14) C(21) C(18) 108.0(3)
C(14) C(21) C(20) 110.5(2)
C(14) C(21) C(17) 114.6(3)
C(24) C(16) C(23) 107.2(3)
C(16) C(24) C(25) 126.1(5)
C(17) C(21) C(18) 110.3(3)
C(17) C(21) C(20) 106.8(3)
C(18) C(21) C(20) 106.3(3)
C(22) C(18) C(21) 112.6(3)
H(28) O(1) C(19) 101.1995
H(27) O(2) C(14) 114.0934
H(26) O(3) C(6) 119.2478
O(5) C(12) H(9) 109.9260
O(5) C(12) H(10) 110.0702
H(6) C(7) C(10) 109.2523
C(7) C(10) H(7) 108.8996
C(7) C(10) H(8) 109.8714
H(5) C(7) C(10) 108.6673
H(6) C(7) C(16) 109.2800
H(5) C(7) C(16) 108.5837
H(6) C(7) H(5) 109.4533
H(1) C(8) C(15) 116.6625
H(1) C(8) C(16) 116.3099
C(9) C(12) H(9) 110.7594
C(9) C(12) H(10) 109.9291
C(9) C(13) H(11) 108.5261
C(9) C(13) H(12) 108.8002
H(7) C(10) C(19) 109.0162
H(8) C(10) C(19) 108.7790
H(8) C(10) H(7) 109.4612
H(10) C(12) H(9) 109.4580
H(11) C(13) C(22) 108.5797
H(12) C(13) C(22) 107.7720
C(13) C(22) H(15) 109.1419
C(13) C(22) H(16) 109.4762
H(12) C(13) H(11) 109.4616
C(16) C(23) H(23) 110.3314
C(16) C(23) H(24) 109.7792
C(16) C(23) H(25) 108.2890
C(16) C(24) H(2) 116.8154
H(21) C(17) C(21) 109.2902
H(22) C(17) C(21) 108.8030
H(20) C(17) C(21) 110.3052
H(21) C(17) H(20) 109.4758
H(22) C(17) H(20) 109.4793
H(22) C(17) H(21) 109.4703
H(14) C(18) C(21) 107.9492
H(13) C(18) C(21) 109.6593
H(14) C(18) C(22) 107.9667
C(18) C(22) H(15) 108.8077
C(18) C(22) H(16) 108.6220
H(13) C(18) C(22) 109.1527
H(14) C(18) H(13) 109.4566
H(18) C(20) C(21) 109.2535
H(19) C(20) C(21) 109.4232
H(17) C(20) C(21) 109.7363
H(18) C(20) H(17) 109.4768
H(19) C(20) H(17) 109.4690
H(19) C(20) H(18) 109.4681
H(16) C(22) H(15) 109.4574
H(24) C(23) H(23) 109.4890
H(25) C(23) H(23) 109.4648
H(25) C(23) H(24) 109.4666
H(2) C(24) C(25) 117.0818
C(24) C(25) H(4) 121.0469
C(24) C(25) H(3) 118.9278
H(4) C(25) H(3) 120.0087
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O(1) C(19) 1.444(4)
O(2) C(14) 1.437(4)
O(3) C(6) 1.373(4)
O(4) C(11) 1.238(3)
O(5) C(6) 1.449(4)
O(5) C(12) 1.463(3)
C(6) C(11) 1.532(5)
C(6) C(14) 1.528(4)
C(7) C(10) 1.523(5)
C(7) C(16) 1.557(4)
C(8) C(15) 1.319(5)
C(8) C(16) 1.498(5)
C(9) C(12) 1.536(4)
C(9) C(13) 1.544(4)
C(9) C(14) 1.561(5)
C(9) C(19) 1.569(5)
C(10) C(19) 1.537(5)
C(11) C(15) 1.475(5)
C(13) C(22) 1.518(5)
C(14) C(21) 1.567(5)
C(15) C(19) 1.525(4)
C(16) C(23) 1.544(5)
C(16) C(24) 1.500(6)
C(17) C(21) 1.537(5)
C(18) C(21) 1.541(4)
C(18) C(22) 1.540(5)
C(20) C(21) 1.538(5)
C(24) C(25) 1.247(7)
O(1) H(28) 0.8323
O(2) H(27) 0.9382
O(3) H(26) 0.9632
C(7) H(5) 0.9500
C(7) H(6) 0.9500
C(8) H(1) 0.9500
C(10) H(7) 0.9500
C(10) H(8) 0.9500
C(12) H(9) 0.9499
C(12) H(10) 0.9499
C(13) H(11) 0.9500
C(13) H(12) 0.9500
C(17) H(20) 0.9499
C(17) H(21) 0.9500
C(17) H(22) 0.9500
C(18) H(13) 0.9499
C(18) H(14) 0.9500
C(20) H(17) 0.9500
C(20) H(18) 0.9500
C(20) H(19) 0.9499
C(22) H(15) 0.9500
C(22) H(16) 0.9500
C(23) H(23) 0.9499
C(23) H(24) 0.9498
C(23) H(25) 0.9502
C(24) H(2) 0.9500
C(25) H(3) 0.9500
C(25) H(4) 0.9499
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
H(28) O(1) C(19) C(9) -38.9
H(28) O(1) C(19) C(10) -162.2
H(28) O(1) C(19) C(15) 84.3
H(27) O(2) C(14) C(6) 47.4
H(27) O(2) C(14) C(9) 154.3
H(27) O(2) C(14) C(21) -77.8
H(26) O(3) C(6) O(5) -89.0
H(26) O(3) C(6) C(11) 25.1
H(26) O(3) C(6) C(14) 151.8
C(12) O(5) C(6) O(3) -152.2(2)
C(12) O(5) C(6) C(11) 90.3(2)
C(12) O(5) C(6) C(14) -26.0(3)
C(6) O(5) C(12) C(9) -1.8(3)
C(6) O(5) C(12) H(9) -122.0
C(6) O(5) C(12) H(10) 117.4
O(3) C(6) C(11) O(4) -6.1(4)
O(3) C(6) C(11) C(15) 178.7(3)
O(5) C(6) C(11) O(4) 111.0(3)
O(5) C(6) C(11) C(15) -64.2(3)
C(14) C(6) C(11) O(4) -136.5(3)
C(14) C(6) C(11) C(15) 48.4(3)
O(3) C(6) C(14) O(2) -83.1(4)
O(3) C(6) C(14) C(9) 163.6(3)
O(3) C(6) C(14) C(21) 38.6(4)
O(5) C(6) C(14) O(2) 155.5(3)
O(5) C(6) C(14) C(9) 42.2(3)
O(5) C(6) C(14) C(21) -82.8(3)
C(11) C(6) C(14) O(2) 43.4(3)
C(11) C(6) C(14) C(9) -69.9(3)
C(11) C(6) C(14) C(21) 165.1(2)
C(16) C(7) C(10) C(19) -63.7(3)
C(16) C(7) C(10) H(7) 176.4
C(16) C(7) C(10) H(8) 56.5
H(5) C(7) C(10) C(19) 176.6
H(5) C(7) C(10) H(7) 56.7
H(5) C(7) C(10) H(8) -63.2
H(6) C(7) C(10) C(19) 57.3
H(6) C(7) C(10) H(7) -62.6
H(6) C(7) C(10) H(8) 177.5
C(10) C(7) C(16) C(8) 36.6(4)
C(10) C(7) C(16) C(23) -82.0(4)
C(10) C(7) C(16) C(24) 159.4(3)
H(5) C(7) C(16) C(8) 156.3
H(5) C(7) C(16) C(23) 37.8
H(5) C(7) C(16) C(24) -80.8
H(6) C(7) C(16) C(8) -84.4
H(6) C(7) C(16) C(23) 157.1
H(6) C(7) C(16) C(24) 38.5
C(16) C(8) C(15) C(11) -174.3(3)
C(16) C(8) C(15) C(19) 1.3(5)
H(1) C(8) C(15) C(11) 5.9
H(1) C(8) C(15) C(19) -178.6
C(15) C(8) C(16) C(7) -6.4(5)
C(15) C(8) C(16) C(23) 113.8(4)
C(15) C(8) C(16) C(24) -129.1(4)
H(1) C(8) C(16) C(7) 173.4
H(1) C(8) C(16) C(23) -66.4
H(1) C(8) C(16) C(24) 50.7
C(13) C(9) C(12) O(5) 150.6(3)
C(13) C(9) C(12) H(9) -89.8
C(13) C(9) C(12) H(10) 31.2
C(14) C(9) C(12) O(5) 27.9(3)
C(14) C(9) C(12) H(9) 147.5
C(14) C(9) C(12) H(10) -91.4
C(19) C(9) C(12) O(5) -88.4(3)
C(19) C(9) C(12) H(9) 31.2
C(19) C(9) C(12) H(10) 152.3
C(12) C(9) C(13) C(22) -74.0(3)
C(12) C(9) C(13) H(11) 165.1
C(12) C(9) C(13) H(12) 46.0
C(14) C(9) C(13) C(22) 40.6(3)
C(14) C(9) C(13) H(11) -80.3
C(14) C(9) C(13) H(12) 160.7
C(19) C(9) C(13) C(22) 165.4(2)
C(19) C(9) C(13) H(11) 44.5
C(19) C(9) C(13) H(12) -74.5
C(12) C(9) C(14) O(2) -154.7(2)
C(12) C(9) C(14) C(6) -41.6(3)
C(12) C(9) C(14) C(21) 81.9(3)
C(13) C(9) C(14) O(2) 84.2(3)
C(13) C(9) C(14) C(6) -162.7(3)
C(13) C(9) C(14) C(21) -39.2(4)
C(19) C(9) C(14) O(2) -40.0(3)
C(19) C(9) C(14) C(6) 73.1(3)
C(19) C(9) C(14) C(21) -163.4(2)
C(12) C(9) C(19) O(1) -179.8(2)
C(12) C(9) C(19) C(10) -63.3(3)
C(12) C(9) C(19) C(15) 58.4(3)
C(13) C(9) C(19) O(1) -56.9(3)
C(13) C(9) C(19) C(10) 59.6(3)
C(13) C(9) C(19) C(15) -178.6(2)
C(14) C(9) C(19) O(1) 70.3(3)
C(14) C(9) C(19) C(10) -173.2(2)
C(14) C(9) C(19) C(15) -51.5(3)
C(7) C(10) C(19) O(1) -59.9(3)
C(7) C(10) C(19) C(9) 179.0(2)
C(7) C(10) C(19) C(15) 54.9(3)
H(7) C(10) C(19) O(1) 59.9
H(7) C(10) C(19) C(9) -61.2
H(7) C(10) C(19) C(15) 174.7
H(8) C(10) C(19) O(1) 179.2
H(8) C(10) C(19) C(9) 58.1
H(8) C(10) C(19) C(15) -66.0
O(4) C(11) C(15) C(8) -22.3(5)
O(4) C(11) C(15) C(19) 162.0(3)
C(6) C(11) C(15) C(8) 152.5(3)
C(6) C(11) C(15) C(19) -23.2(4)
C(9) C(13) C(22) C(18) -51.5(3)
C(9) C(13) C(22) H(15) -171.6
C(9) C(13) C(22) H(16) 68.6
H(11) C(13) C(22) C(18) 69.4
H(11) C(13) C(22) H(15) -50.7
H(11) C(13) C(22) H(16) -170.5
H(12) C(13) C(22) C(18) -172.2
H(12) C(13) C(22) H(15) 67.7
H(12) C(13) C(22) H(16) -52.1
O(2) C(14) C(21) C(17) 159.6(3)
O(2) C(14) C(21) C(18) -77.0(3)
O(2) C(14) C(21) C(20) 38.9(3)
C(6) C(14) C(21) C(17) 38.1(4)
C(6) C(14) C(21) C(18) 161.5(3)
C(6) C(14) C(21) C(20) -82.6(3)
C(9) C(14) C(21) C(17) -77.0(3)
C(9) C(14) C(21) C(18) 46.3(3)
C(9) C(14) C(21) C(20) 162.2(2)
C(8) C(15) C(19) O(1) 85.8(4)
C(8) C(15) C(19) C(9) -151.1(3)
C(8) C(15) C(19) C(10) -25.1(4)
C(11) C(15) C(19) O(1) -98.7(3)
C(11) C(15) C(19) C(9) 24.4(4)
C(11) C(15) C(19) C(10) 150.4(3)
C(7) C(16) C(23) H(23) 178.2
C(7) C(16) C(23) H(24) -61.1
C(7) C(16) C(23) H(25) 58.4
C(8) C(16) C(23) H(23) 58.3
C(8) C(16) C(23) H(24) 179.1
C(8) C(16) C(23) H(25) -61.5
C(24) C(16) C(23) H(23) -61.2
C(24) C(16) C(23) H(24) 59.6
C(24) C(16) C(23) H(25) 179.0
C(7) C(16) C(24) C(25) -94.5(5)
C(7) C(16) C(24) H(2) 86.3
C(8) C(16) C(24) C(25) 27.7(5)
C(8) C(16) C(24) H(2) -151.5
C(23) C(16) C(24) C(25) 145.1(4)
C(23) C(16) C(24) H(2) -34.2
H(20) C(17) C(21) C(14) -171.9
H(20) C(17) C(21) C(18) 66.0
H(20) C(17) C(21) C(20) -49.1
H(21) C(17) C(21) C(14) -51.5
H(21) C(17) C(21) C(18) -173.6
H(21) C(17) C(21) C(20) 71.3
H(22) C(17) C(21) C(14) 68.0
H(22) C(17) C(21) C(18) -54.1
H(22) C(17) C(21) C(20) -169.2
C(22) C(18) C(21) C(14) -57.4(3)
C(22) C(18) C(21) C(17) 68.6(4)
C(22) C(18) C(21) C(20) -176.0(3)
H(13) C(18) C(21) C(14) -179.1
H(13) C(18) C(21) C(17) -53.2
H(13) C(18) C(21) C(20) 62.3
H(14) C(18) C(21) C(14) 61.7
H(14) C(18) C(21) C(17) -172.3
H(14) C(18) C(21) C(20) -56.9
C(21) C(18) C(22) C(13) 62.0(4)
C(21) C(18) C(22) H(15) -177.6
C(21) C(18) C(22) H(16) -58.6
H(13) C(18) C(22) C(13) -175.9
H(13) C(18) C(22) H(15) -55.6
H(13) C(18) C(22) H(16) 63.5
H(14) C(18) C(22) C(13) -57.0
H(14) C(18) C(22) H(15) 63.3
H(14) C(18) C(22) H(16) -177.6
H(17) C(20) C(21) C(14) 177.3
H(17) C(20) C(21) C(17) 52.1
H(17) C(20) C(21) C(18) -65.7
H(18) C(20) C(21) C(14) -62.6
H(18) C(20) C(21) C(17) 172.1
H(18) C(20) C(21) C(18) 54.3
H(19) C(20) C(21) C(14) 57.2
H(19) C(20) C(21) C(17) -68.1
H(19) C(20) C(21) C(18) 174.2
C(16) C(24) C(25) H(3) 179.4
C(16) C(24) C(25) H(4) 0.9
H(2) C(24) C(25) H(3) -1.4
H(2) C(24) C(25) H(4) -179.9
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 101434881