#------------------------------------------------------------------------------
#$Date: 2020-02-29 01:43:15 +0200 (Sat, 29 Feb 2020) $
#$Revision: 248535 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/42/4134268.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_4134268
loop_
_publ_author_name
'Gao, Jianhong'
'Rao, Peirong'
'Xu, Kaixiang'
'Wang, Shuaifeng'
'Wu, Yufei'
'Ding, Hanfeng'
_publ_section_title
;
 Total Synthesis of (-)-Rhodomollanol A.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c00308
_journal_year                    2020
_chemical_formula_moiety         'C21 H32 O4'
_chemical_formula_sum            'C21 H32 O4'
_chemical_formula_weight         348.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-10-31
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 118.834(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2060(12)
_cell_length_b                   10.1372(6)
_cell_length_c                   14.5055(13)
_cell_measurement_reflns_used    2258
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3931
_cell_measurement_theta_min      3.2674
_cell_volume                     1829.9(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -38.00   63.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.6246   38.0000 -150.0000 101

#__ type_ start__ end____ width___ exp.time_
  2 omega  -90.00   14.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.6246  -77.0000  -90.0000 104
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0334234000
_diffrn_orient_matrix_UB_12      -0.0030926000
_diffrn_orient_matrix_UB_13      0.0553221000
_diffrn_orient_matrix_UB_21      -0.0461668000
_diffrn_orient_matrix_UB_22      -0.0016325000
_diffrn_orient_matrix_UB_23      0.0068782000
_diffrn_orient_matrix_UB_31      -0.0004120000
_diffrn_orient_matrix_UB_32      -0.0698739000
_diffrn_orient_matrix_UB_33      -0.0025956000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8166
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         3.274
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0465
_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)+(0.0559P)²+0.4823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1223
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2585
_reflns_number_total             3346
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c00308_si_002.cif
_cod_data_source_block           171031_hc_60651
_cod_database_code               4134268
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'c h n o'
_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_max   0.968
_shelx_estimated_absorpt_t_min   0.959
_reflns_odcompleteness_completeness 99.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4A), C6(H6), C13(H13), C17(H17), C18(H18)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C15(H15A,H15B), C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2)
2.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
2.e Idealised tetrahedral OH refined as rotating group:
 O3(H3), O4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.06928(10) 0.86758(12) 0.25819(11) 0.0452(3) Uani 1 1 d . . . . .
O2 O 0.15614(10) 0.68244(11) 0.25390(11) 0.0435(3) Uani 1 1 d . . . . .
O3 O 0.36637(9) 0.95685(13) 0.09323(10) 0.0408(3) Uani 1 1 d . . . . .
H3 H 0.326523 0.973351 0.030891 0.061 Uiso 1 1 calc GR . . . .
O4 O 0.28295(10) 1.45419(13) 0.37888(10) 0.0446(3) Uani 1 1 d . . . . .
H4 H 0.260843 1.518254 0.339598 0.067 Uiso 1 1 calc GR . . . .
C1 C 0.30772(14) 0.88905(17) 0.13488(13) 0.0332(4) Uani 1 1 d . . . . .
H1 H 0.359726 0.853477 0.203667 0.040 Uiso 1 1 calc R . . . .
C2 C 0.24397(16) 0.77611(18) 0.06811(14) 0.0406(5) Uani 1 1 d . . . . .
H2 H 0.268160 0.721416 0.032427 0.049 Uiso 1 1 calc R . . . .
C3 C 0.15006(15) 0.76116(17) 0.06445(14) 0.0385(4) Uani 1 1 d . . . . .
C4 C 0.13396(13) 0.86561(16) 0.12905(13) 0.0324(4) Uani 1 1 d . . . . .
H4A H 0.062376 0.904925 0.089051 0.039 Uiso 1 1 calc R . . . .
C5 C 0.22217(12) 0.97103(16) 0.15052(12) 0.0280(4) Uani 1 1 d . . . . .
C6 C 0.25205(13) 1.01745(16) 0.26247(12) 0.0276(4) Uani 1 1 d . . . . .
H6 H 0.186474 1.060083 0.254113 0.033 Uiso 1 1 calc R . . . .
C7 C 0.25768(14) 0.88860(17) 0.31956(13) 0.0342(4) Uani 1 1 d . . . . .
H7A H 0.320042 0.836731 0.331839 0.041 Uiso 1 1 calc R . . . .
H7B H 0.258874 0.904586 0.386048 0.041 Uiso 1 1 calc R . . . .
C8 C 0.15374(14) 0.82214(16) 0.24066(14) 0.0340(4) Uani 1 1 d . . . . .
C9 C 0.06104(17) 0.6433(2) 0.25779(19) 0.0548(6) Uani 1 1 d . . . . .
H9A H 0.077686 0.618912 0.328718 0.066 Uiso 1 1 calc R . . . .
H9B H 0.026042 0.569624 0.210984 0.066 Uiso 1 1 calc R . . . .
C10 C -0.00793(16) 0.7642(2) 0.22213(19) 0.0557(6) Uani 1 1 d . . . . .
H10A H -0.051779 0.766021 0.146150 0.067 Uiso 1 1 calc R . . . .
H10B H -0.054206 0.769631 0.253954 0.067 Uiso 1 1 calc R . . . .
C11 C 0.18339(13) 1.09095(16) 0.07772(13) 0.0326(4) Uani 1 1 d . . . . .
H11A H 0.113841 1.118169 0.068313 0.039 Uiso 1 1 calc R . . . .
H11B H 0.174348 1.066201 0.009324 0.039 Uiso 1 1 calc R . . . .
C12 C 0.26146(14) 1.20750(17) 0.12052(13) 0.0331(4) Uani 1 1 d . . . . .
H12A H 0.326387 1.185588 0.117510 0.040 Uiso 1 1 calc R . . . .
H12B H 0.229051 1.283431 0.075498 0.040 Uiso 1 1 calc R . . . .
C13 C 0.29173(12) 1.24468(15) 0.23376(12) 0.0277(4) Uani 1 1 d . . . . .
H13 H 0.224348 1.268516 0.232679 0.033 Uiso 1 1 calc R . . . .
C14 C 0.33823(12) 1.12586(16) 0.31055(12) 0.0285(4) Uani 1 1 d . . . . .
C15 C 0.35034(14) 1.16997(17) 0.41720(12) 0.0345(4) Uani 1 1 d . . . . .
H15A H 0.279715 1.187732 0.409261 0.041 Uiso 1 1 calc R . . . .
H15B H 0.382100 1.098742 0.467573 0.041 Uiso 1 1 calc R . . . .
C16 C 0.41998(14) 1.29300(18) 0.46006(14) 0.0388(4) Uani 1 1 d . . . . .
H16A H 0.420543 1.320062 0.524466 0.047 Uiso 1 1 calc R . . . .
H16B H 0.493194 1.271616 0.477246 0.047 Uiso 1 1 calc R . . . .
C17 C 0.38095(14) 1.40634(18) 0.38314(14) 0.0369(4) Uani 1 1 d . . . . .
H17 H 0.434736 1.476878 0.410795 0.044 Uiso 1 1 calc R . . . .
C18 C 0.36429(13) 1.36657(16) 0.27466(13) 0.0331(4) Uani 1 1 d . . . . .
H18 H 0.434678 1.342022 0.282949 0.040 Uiso 1 1 calc R . . . .
C19 C 0.06814(17) 0.6563(2) 0.00698(17) 0.0558(6) Uani 1 1 d . . . . .
H19A H 0.060940 0.600772 0.056828 0.084 Uiso 1 1 calc GR . . . .
H19B H 0.090747 0.604173 -0.034073 0.084 Uiso 1 1 calc GR . . . .
H19C H 0.000210 0.696789 -0.038661 0.084 Uiso 1 1 calc GR . . . .
C20 C 0.44717(13) 1.07963(18) 0.32521(14) 0.0364(4) Uani 1 1 d . . . . .
H20A H 0.467126 0.998747 0.364497 0.055 Uiso 1 1 calc GR . . . .
H20B H 0.500486 1.145750 0.362737 0.055 Uiso 1 1 calc GR . . . .
H20C H 0.442226 1.065390 0.257580 0.055 Uiso 1 1 calc GR . . . .
C21 C 0.32356(16) 1.48344(18) 0.19955(15) 0.0435(5) Uani 1 1 d . . . . .
H21A H 0.331894 1.465192 0.138939 0.065 Uiso 1 1 calc GR . . . .
H21B H 0.364112 1.560765 0.234500 0.065 Uiso 1 1 calc GR . . . .
H21C H 0.248990 1.498067 0.177841 0.065 Uiso 1 1 calc GR . . . .
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'
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
C8 O1 C10 105.30(14) . . ?
C8 O2 C9 108.51(14) . . ?
C1 O3 H3 109.5 . . ?
C17 O4 H4 109.5 . . ?
O3 C1 H1 107.6 . . ?
O3 C1 C2 113.11(14) . . ?
O3 C1 C5 117.21(13) . . ?
C2 C1 H1 107.6 . . ?
C2 C1 C5 103.26(13) . . ?
C5 C1 H1 107.6 . . ?
C1 C2 H2 123.2 . . ?
C3 C2 C1 113.60(16) . . ?
C3 C2 H2 123.2 . . ?
C2 C3 C4 110.45(16) . . ?
C2 C3 C19 127.13(18) . . ?
C19 C3 C4 122.41(17) . . ?
C3 C4 H4A 110.1 . . ?
C3 C4 C5 104.95(14) . . ?
C3 C4 C8 116.15(14) . . ?
C5 C4 H4A 110.1 . . ?
C5 C4 C8 105.06(12) . . ?
C8 C4 H4A 110.1 . . ?
C4 C5 C1 102.18(13) . . ?
C6 C5 C1 118.24(12) . . ?
C6 C5 C4 101.90(13) . . ?
C11 C5 C1 111.46(13) . . ?
C11 C5 C4 114.83(12) . . ?
C11 C5 C6 108.03(13) . . ?
C5 C6 H6 104.0 . . ?
C7 C6 C5 103.06(13) . . ?
C7 C6 H6 104.0 . . ?
C7 C6 C14 122.85(13) . . ?
C14 C6 C5 116.76(13) . . ?
C14 C6 H6 104.0 . . ?
C6 C7 H7A 111.5 . . ?
C6 C7 H7B 111.5 . . ?
H7A C7 H7B 109.4 . . ?
C8 C7 C6 101.11(13) . . ?
C8 C7 H7A 111.5 . . ?
C8 C7 H7B 111.5 . . ?
O1 C8 O2 105.40(13) . . ?
O1 C8 C4 110.38(13) . . ?
O1 C8 C7 108.63(14) . . ?
O2 C8 C4 113.50(14) . . ?
O2 C8 C7 112.75(14) . . ?
C7 C8 C4 106.15(13) . . ?
O2 C9 H9A 111.1 . . ?
O2 C9 H9B 111.1 . . ?
O2 C9 C10 103.41(15) . . ?
H9A C9 H9B 109.0 . . ?
C10 C9 H9A 111.1 . . ?
C10 C9 H9B 111.1 . . ?
O1 C10 C9 102.47(15) . . ?
O1 C10 H10A 111.3 . . ?
O1 C10 H10B 111.3 . . ?
C9 C10 H10A 111.3 . . ?
C9 C10 H10B 111.3 . . ?
H10A C10 H10B 109.2 . . ?
C5 C11 H11A 109.1 . . ?
C5 C11 H11B 109.1 . . ?
C5 C11 C12 112.60(13) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C11 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 C11 113.48(14) . . ?
C13 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
C12 C13 H13 106.1 . . ?
C12 C13 C14 112.35(13) . . ?
C12 C13 C18 113.71(14) . . ?
C14 C13 H13 106.1 . . ?
C18 C13 H13 106.1 . . ?
C18 C13 C14 111.90(12) . . ?
C6 C14 C13 104.96(12) . . ?
C15 C14 C6 110.00(14) . . ?
C15 C14 C13 107.34(13) . . ?
C20 C14 C6 111.98(13) . . ?
C20 C14 C13 112.86(14) . . ?
C20 C14 C15 109.52(13) . . ?
C14 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 C14 112.55(15) . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
C15 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 C15 112.73(14) . . ?
C17 C16 H16A 109.0 . . ?
C17 C16 H16B 109.0 . . ?
O4 C17 C16 106.84(15) . . ?
O4 C17 H17 108.5 . . ?
O4 C17 C18 112.11(14) . . ?
C16 C17 H17 108.5 . . ?
C16 C17 C18 112.32(14) . . ?
C18 C17 H17 108.5 . . ?
C13 C18 H18 107.4 . . ?
C17 C18 C13 110.63(14) . . ?
C17 C18 H18 107.4 . . ?
C21 C18 C13 113.43(14) . . ?
C21 C18 C17 110.38(14) . . ?
C21 C18 H18 107.4 . . ?
C3 C19 H19A 109.5 . . ?
C3 C19 H19B 109.5 . . ?
C3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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 C8 1.418(2) . ?
O1 C10 1.422(2) . ?
O2 C8 1.427(2) . ?
O2 C9 1.435(2) . ?
O3 H3 0.8200 . ?
O3 C1 1.420(2) . ?
O4 H4 0.8200 . ?
O4 C17 1.447(2) . ?
C1 H1 0.9800 . ?
C1 C2 1.491(2) . ?
C1 C5 1.576(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.318(3) . ?
C3 C4 1.503(2) . ?
C3 C19 1.498(3) . ?
C4 H4A 0.9800 . ?
C4 C5 1.560(2) . ?
C4 C8 1.567(2) . ?
C5 C6 1.541(2) . ?
C5 C11 1.528(2) . ?
C6 H6 0.9800 . ?
C6 C7 1.528(2) . ?
C6 C14 1.539(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.521(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.497(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.532(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.531(2) . ?
C13 H13 0.9800 . ?
C13 C14 1.555(2) . ?
C13 C18 1.533(2) . ?
C14 C15 1.538(2) . ?
C14 C20 1.531(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.525(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.509(3) . ?
C17 H17 0.9800 . ?
C17 C18 1.528(2) . ?
C18 H18 0.9800 . ?
C18 C21 1.522(2) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
