#------------------------------------------------------------------------------
#$Date: 2024-08-16 04:23:12 +0300 (Fri, 16 Aug 2024) $
#$Revision: 294149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/92/7249217.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_7249217
loop_
_publ_author_name
'Zhang, Yu'
'Yu, Yueyang'
'Ma, Xiaoqiang'
'Zhao, Xiaofei'
'Huang, Jialin'
'Zhao, Depeng'
_publ_section_title
;
 Conformational studies of biaryl-bridged seven-membered lactones with a
 quaternary carbon center.
;
_journal_issue                   35
_journal_name_full               'RSC advances'
_journal_page_first              25663
_journal_page_last               25668
_journal_paper_doi               10.1039/d4ra04703f
_journal_volume                  14
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C18 H18 O3'
_chemical_formula_sum            'C18 H18 O3'
_chemical_formula_weight         282.32
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-12-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-02-22 deposited with the CCDC.	2024-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.96310(10)
_cell_length_b                   9.04150(10)
_cell_length_c                   19.89230(10)
_cell_measurement_reflns_used    13476
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.8420
_cell_measurement_theta_min      4.4300
_cell_volume                     1432.21(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  61.00   0.50    0.05    --   46.62 -49.00 -47.00  172
  2  ω   -173.00 -76.00   0.50    0.05    -- -100.00 -77.00 114.00  194
  3  ω     85.00 178.00   0.50    0.05    --  107.00 106.00 -34.00  186
  4  ω     34.00 122.00   0.50    0.05    --  107.00 -49.00 -47.00  176
  5  ω   -119.00 -71.00   0.50    0.05    --  -46.62-125.00  30.00   96
  6  ω   -119.00 -71.00   0.50    0.05    --  -46.62-125.00 -30.00   96
  7  ω   -119.00 -71.00   0.50    0.05    --  -46.62-125.00  60.00   96
  8  ω     15.00  95.00   0.50    0.05    --   46.62-125.00-180.00  160
  9  ω   -172.00 -85.00   0.50    0.05    -- -100.00 -45.00 150.00  174
 10  ω   -117.00 -27.00   0.50    0.05    -- -100.00 125.00  90.00  180
 11  ω     89.00 178.00   0.50    0.05    --  107.00  15.00 -90.00  178
 12  ω     89.00 178.00   0.50    0.05    --  107.00  15.00-150.00  178
 13  ω     34.00 131.00   0.50    0.05    --  107.00 -77.00 -30.00  194
 14  ω     34.00 125.00   0.50    0.05    --  107.00 -61.00-180.00  182
 15  ω     34.00 108.00   0.50    0.05    --  107.00 -95.00  90.00  148
 16  ω     32.00 120.00   0.50    0.05    --   46.62  49.00 100.00  176
 17  ω     23.00 120.00   0.50    0.05    --   46.62  77.00   0.00  194
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0210150000
_diffrn_orient_matrix_UB_12      0.0907633000
_diffrn_orient_matrix_UB_13      -0.0650020000
_diffrn_orient_matrix_UB_21      0.1861652000
_diffrn_orient_matrix_UB_22      0.0457575000
_diffrn_orient_matrix_UB_23      0.0035410000
_diffrn_orient_matrix_UB_31      0.0483185000
_diffrn_orient_matrix_UB_32      -0.1367480000
_diffrn_orient_matrix_UB_33      -0.0419422000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14434
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.008
_diffrn_reflns_theta_min         4.445
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.309
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details
;
 Flack x determined using 1185 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.14(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0281
_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)+(0.0461P)²+0.2541P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0745
_reflns_Friedel_coverage         0.702
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.957
_reflns_number_gt                2898
_reflns_number_total             2939
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ra04703f2.cif
_cod_data_source_block           zhangyu_181205
_cod_database_code               7249217
_shelx_shelxl_version_number     2016/6
_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   0.932
_shelx_estimated_absorpt_t_min   0.815
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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 Secondary CH2 refined with riding coordinates:
 C00A(H00A,H00B), C00H(H00I,H00J)
2.b Aromatic/amide H refined with riding coordinates:
 C009(H009), C00C(H00C), C00F(H00G), C00G(H00H), C00I(H00K), C00J(H00L),
 C00K(H00M)
2.c Idealised Me refined as rotating group:
 C00D(H00D,H00E,H00F), C00L(H00N,H00O,H00P)
2.d Idealised tetrahedral OH refined as rotating group:
 O003(H003)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.623
_oxdiff_exptl_absorpt_empirical_full_min 0.731
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
O001 O 0.29344(13) 0.34914(11) 0.55640(5) 0.0158(2) Uani 1 1 d . . . . .
O002 O 0.28947(15) 0.12615(12) 0.59675(6) 0.0200(2) Uani 1 1 d . . . . .
O003 O 0.31817(16) 0.84124(12) 0.64862(6) 0.0218(3) Uani 1 1 d . . . . .
H003 H 0.328462 0.926025 0.634577 0.033 Uiso 1 1 calc GR . . . .
C004 C 0.29827(18) 0.40951(15) 0.70430(7) 0.0136(3) Uani 1 1 d . . . . .
C005 C 0.34004(18) 0.49797(16) 0.55474(8) 0.0151(3) Uani 1 1 d . . . . .
C006 C 0.3475(2) 0.74372(16) 0.59756(8) 0.0169(3) Uani 1 1 d . . . . .
C007 C 0.33412(19) 0.25239(16) 0.60578(7) 0.0141(3) Uani 1 1 d . . . . .
C008 C 0.23886(18) 0.54003(17) 0.67352(7) 0.0136(3) Uani 1 1 d . . . . .
C009 C 0.11582(19) 0.62399(17) 0.70616(8) 0.0173(3) Uani 1 1 d . . . . .
H009 H 0.073881 0.708110 0.685135 0.021 Uiso 1 1 calc R . . . .
C00A C 0.59587(18) 0.38290(16) 0.65329(7) 0.0153(3) Uani 1 1 d . . . . .
H00A H 0.574398 0.484536 0.640262 0.018 Uiso 1 1 calc R . . . .
H00B H 0.662820 0.384947 0.694020 0.018 Uiso 1 1 calc R . . . .
C00B C 0.42485(18) 0.30661(16) 0.66917(7) 0.0140(3) Uani 1 1 d . . . . .
C00C C 0.2360(2) 0.37322(17) 0.76815(8) 0.0171(3) Uani 1 1 d . . . . .
H00C H 0.275039 0.288289 0.789386 0.021 Uiso 1 1 calc R . . . .
C00D C 0.4637(2) 0.16920(17) 0.71153(8) 0.0179(3) Uani 1 1 d . . . . .
H00D H 0.515857 0.198726 0.752917 0.027 Uiso 1 1 calc GR . . . .
H00E H 0.538288 0.105433 0.687099 0.027 Uiso 1 1 calc GR . . . .
H00F H 0.361220 0.117372 0.721114 0.027 Uiso 1 1 calc GR . . . .
C00E C 0.30610(19) 0.59350(16) 0.60818(7) 0.0147(3) Uani 1 1 d . . . . .
C00F C 0.0549(2) 0.58525(18) 0.76884(8) 0.0203(3) Uani 1 1 d . . . . .
H00G H -0.027381 0.642301 0.789540 0.024 Uiso 1 1 calc R . . . .
C00G C 0.4201(2) 0.79128(18) 0.53759(8) 0.0207(3) Uani 1 1 d . . . . .
H00H H 0.447674 0.890431 0.531852 0.025 Uiso 1 1 calc R . . . .
C00H C 0.6982(2) 0.30804(17) 0.59768(8) 0.0196(3) Uani 1 1 d . . . . .
H00I H 0.711837 0.204000 0.608240 0.024 Uiso 1 1 calc R . . . .
H00J H 0.637811 0.315346 0.555457 0.024 Uiso 1 1 calc R . . . .
C00I C 0.1179(2) 0.46032(18) 0.80045(8) 0.0200(3) Uani 1 1 d . . . . .
H00K H 0.080975 0.435096 0.843288 0.024 Uiso 1 1 calc R . . . .
C00J C 0.4106(2) 0.54320(19) 0.49456(8) 0.0209(3) Uani 1 1 d . . . . .
H00L H 0.430395 0.475644 0.460206 0.025 Uiso 1 1 calc R . . . .
C00K C 0.4510(2) 0.69084(19) 0.48658(8) 0.0231(4) Uani 1 1 d . . . . .
H00M H 0.499447 0.722924 0.446608 0.028 Uiso 1 1 calc R . . . .
C00L C 0.8702(2) 0.3795(2) 0.59016(9) 0.0245(4) Uani 1 1 d . . . . .
H00N H 0.930982 0.331337 0.554699 0.037 Uiso 1 1 calc GR . . . .
H00O H 0.931305 0.369872 0.631536 0.037 Uiso 1 1 calc GR . . . .
H00P H 0.856853 0.482400 0.579512 0.037 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 0.0181 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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C007 O001 C005 125.17(12) . . ?
C006 O003 H003 109.5 . . ?
C008 C004 C00B 121.87(13) . . ?
C00C C004 C008 118.04(14) . . ?
C00C C004 C00B 120.08(13) . . ?
O001 C005 C00E 121.78(13) . . ?
C00J C005 O001 114.40(13) . . ?
C00J C005 C00E 123.67(14) . . ?
O003 C006 C00E 118.00(13) . . ?
O003 C006 C00G 120.57(14) . . ?
C00G C006 C00E 121.41(14) . . ?
O001 C007 C00B 120.16(12) . . ?
O002 C007 O001 115.57(13) . . ?
O002 C007 C00B 124.23(13) . . ?
C004 C008 C00E 122.05(13) . . ?
C009 C008 C004 119.15(13) . . ?
C009 C008 C00E 118.78(14) . . ?
C008 C009 H009 119.1 . . ?
C00F C009 C008 121.78(15) . . ?
C00F C009 H009 119.1 . . ?
H00A C00A H00B 107.6 . . ?
C00B C00A H00A 108.6 . . ?
C00B C00A H00B 108.6 . . ?
C00H C00A H00A 108.6 . . ?
C00H C00A H00B 108.6 . . ?
C00H C00A C00B 114.55(12) . . ?
C004 C00B C00A 113.36(11) . . ?
C007 C00B C004 104.94(12) . . ?
C007 C00B C00A 112.73(12) . . ?
C00D C00B C004 111.87(12) . . ?
C00D C00B C007 106.73(12) . . ?
C00D C00B C00A 107.09(12) . . ?
C004 C00C H00C 119.1 . . ?
C00I C00C C004 121.83(15) . . ?
C00I C00C H00C 119.1 . . ?
C00B C00D H00D 109.5 . . ?
C00B C00D H00E 109.5 . . ?
C00B C00D H00F 109.5 . . ?
H00D C00D H00E 109.5 . . ?
H00D C00D H00F 109.5 . . ?
H00E C00D H00F 109.5 . . ?
C005 C00E C006 115.81(14) . . ?
C005 C00E C008 122.30(13) . . ?
C006 C00E C008 121.82(13) . . ?
C009 C00F H00G 120.4 . . ?
C009 C00F C00I 119.21(15) . . ?
C00I C00F H00G 120.4 . . ?
C006 C00G H00H 120.0 . . ?
C00K C00G C006 119.94(15) . . ?
C00K C00G H00H 120.0 . . ?
C00A C00H H00I 109.4 . . ?
C00A C00H H00J 109.4 . . ?
H00I C00H H00J 108.0 . . ?
C00L C00H C00A 111.23(13) . . ?
C00L C00H H00I 109.4 . . ?
C00L C00H H00J 109.4 . . ?
C00C C00I C00F 119.91(14) . . ?
C00C C00I H00K 120.0 . . ?
C00F C00I H00K 120.0 . . ?
C005 C00J H00L 120.7 . . ?
C00K C00J C005 118.63(15) . . ?
C00K C00J H00L 120.7 . . ?
C00G C00K H00M 119.7 . . ?
C00J C00K C00G 120.53(15) . . ?
C00J C00K H00M 119.7 . . ?
C00H C00L H00N 109.5 . . ?
C00H C00L H00O 109.5 . . ?
C00H C00L H00P 109.5 . . ?
H00N C00L H00O 109.5 . . ?
H00N C00L H00P 109.5 . . ?
H00O C00L H00P 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
O001 C005 1.3963(17) . ?
O001 C007 1.3546(18) . ?
O002 C007 1.2090(19) . ?
O003 H003 0.8200 . ?
O003 C006 1.3651(18) . ?
C004 C008 1.411(2) . ?
C004 C00B 1.539(2) . ?
C004 C00C 1.403(2) . ?
C005 C00E 1.396(2) . ?
C005 C00J 1.384(2) . ?
C006 C00E 1.414(2) . ?
C006 C00G 1.393(2) . ?
C007 C00B 1.534(2) . ?
C008 C009 1.399(2) . ?
C008 C00E 1.486(2) . ?
C009 H009 0.9300 . ?
C009 C00F 1.383(2) . ?
C00A H00A 0.9700 . ?
C00A H00B 0.9700 . ?
C00A C00B 1.559(2) . ?
C00A C00H 1.531(2) . ?
C00B C00D 1.533(2) . ?
C00C H00C 0.9300 . ?
C00C C00I 1.384(2) . ?
C00D H00D 0.9600 . ?
C00D H00E 0.9600 . ?
C00D H00F 0.9600 . ?
C00F H00G 0.9300 . ?
C00F C00I 1.387(2) . ?
C00G H00H 0.9300 . ?
C00G C00K 1.384(2) . ?
C00H H00I 0.9700 . ?
C00H H00J 0.9700 . ?
C00H C00L 1.522(2) . ?
C00I H00K 0.9300 . ?
C00J H00L 0.9300 . ?
C00J C00K 1.382(2) . ?
C00K H00M 0.9300 . ?
C00L H00N 0.9600 . ?
C00L H00O 0.9600 . ?
C00L H00P 0.9600 . ?
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
O001 C005 C00E C006 -174.92(13) . . . . ?
O001 C005 C00E C008 8.1(2) . . . . ?
O001 C005 C00J C00K 175.98(15) . . . . ?
O001 C007 C00B C004 65.43(16) . . . . ?
O001 C007 C00B C00A -58.40(17) . . . . ?
O001 C007 C00B C00D -175.69(13) . . . . ?
O002 C007 C00B C004 -112.10(16) . . . . ?
O002 C007 C00B C00A 124.07(16) . . . . ?
O002 C007 C00B C00D 6.8(2) . . . . ?
O003 C006 C00E C005 -179.38(13) . . . . ?
O003 C006 C00E C008 -2.4(2) . . . . ?
O003 C006 C00G C00K 179.20(16) . . . . ?
C004 C008 C009 C00F 2.2(2) . . . . ?
C004 C008 C00E C005 41.7(2) . . . . ?
C004 C008 C00E C006 -135.12(15) . . . . ?
C004 C00C C00I C00F 1.7(2) . . . . ?
C005 O001 C007 O002 -176.42(13) . . . . ?
C005 O001 C007 C00B 5.8(2) . . . . ?
C005 C00J C00K C00G -0.6(3) . . . . ?
C006 C00G C00K C00J 0.0(3) . . . . ?
C007 O001 C005 C00E -53.9(2) . . . . ?
C007 O001 C005 C00J 130.44(15) . . . . ?
C008 C004 C00B C007 -62.13(16) . . . . ?
C008 C004 C00B C00A 61.29(17) . . . . ?
C008 C004 C00B C00D -177.49(13) . . . . ?
C008 C004 C00C C00I 0.9(2) . . . . ?
C008 C009 C00F C00I 0.4(2) . . . . ?
C009 C008 C00E C005 -139.97(16) . . . . ?
C009 C008 C00E C006 43.3(2) . . . . ?
C009 C00F C00I C00C -2.3(2) . . . . ?
C00B C004 C008 C009 175.93(13) . . . . ?
C00B C004 C008 C00E -5.7(2) . . . . ?
C00B C004 C00C C00I -177.87(14) . . . . ?
C00B C00A C00H C00L -174.24(13) . . . . ?
C00C C004 C008 C009 -2.8(2) . . . . ?
C00C C004 C008 C00E 175.58(14) . . . . ?
C00C C004 C00B C007 116.57(14) . . . . ?
C00C C004 C00B C00A -120.00(15) . . . . ?
C00C C004 C00B C00D 1.21(19) . . . . ?
C00E C005 C00J C00K 0.4(2) . . . . ?
C00E C006 C00G C00K 0.8(3) . . . . ?
C00E C008 C009 C00F -176.20(14) . . . . ?
C00G C006 C00E C005 -1.0(2) . . . . ?
C00G C006 C00E C008 176.01(14) . . . . ?
C00H C00A C00B C004 -158.79(13) . . . . ?
C00H C00A C00B C007 -39.74(17) . . . . ?
C00H C00A C00B C00D 77.34(15) . . . . ?
C00J C005 C00E C006 0.4(2) . . . . ?
C00J C005 C00E C008 -176.58(14) . . . . ?
