#------------------------------------------------------------------------------
#$Date: 2022-05-03 01:27:48 +0300 (Tue, 03 May 2022) $
#$Revision: 274809 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/69/1566901.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_1566901
loop_
_publ_author_name
'Zhang, Qi'
'Chiou, Mong-Feng'
'Ye, Changqing'
'Yuan, Xiaobin'
'Li, Yajun'
'Bao, Hongli'
_publ_section_title
;
 Radical 1,2,3-Tricarbofunctionalization of α-Vinyl-β-Ketoesters Enabled
 by Carbon Shift from All-carbon Quaternary Center
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC00902A
_journal_year                    2022
_chemical_formula_moiety         'C23 H18 Cl F3 O3'
_chemical_formula_sum            'C23 H18 Cl F3 O3'
_chemical_formula_weight         434.82
_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     dual
_audit_creation_date             2021-08-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-09-08 deposited with the CCDC.	2022-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.018(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5234(6)
_cell_length_b                   9.7432(5)
_cell_length_c                   17.5168(9)
_cell_measurement_reflns_used    8012
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      59.5840
_cell_measurement_theta_min      4.5020
_cell_volume                     2121.35(19)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     78.00 103.00   0.50    0.05    --   73.53  58.00  61.00   50
  2  ω     21.00  47.00   0.50    0.05    --   73.53 -58.00 -79.00   52
  3  ω     32.00  70.00   0.50    0.05    --   73.53 -38.00-180.00   76
  4  ω    -14.00  21.00   0.50    0.05    --   -0.62  38.00-180.00   70
  5  ω     26.00  60.00   0.50    0.05    --   -0.62  38.00-180.00   68
  6  ω    -17.00  70.00   0.50    0.05    --   -0.62  58.00  61.00  174
  7  ω    -89.00  -5.00   0.50    0.05    --  -74.78  58.00  61.00  168
  8  ω    -67.00 -15.00   0.50    0.05    --  -74.78  38.00  30.00  104
  9  ω    -56.00 -28.00   0.50    0.05    --   -0.62 -58.00 -79.00   56
 10  ω   -142.00 -91.00   0.50    0.05    --  -74.78 -99.00  60.00  102
 11  ω   -146.00 -80.00   0.50    0.05    --  -74.78-125.00  60.00  132
 12  ω   -146.00 -87.00   0.50    0.05    --  -74.78-125.00   0.00  118
 13  ω   -144.00-110.00   0.50    0.05    --  -74.78 -99.00  30.00   68
 14  ω   -148.00 -80.00   0.50    0.05    --  -74.78 -58.00 -79.00  136
 15  ω   -147.00 -96.00   0.50    0.05    --  -74.78 -99.00-180.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0572864000
_diffrn_orient_matrix_UB_12      0.0933904000
_diffrn_orient_matrix_UB_13      -0.0436252000
_diffrn_orient_matrix_UB_21      0.0668518000
_diffrn_orient_matrix_UB_22      -0.0131294000
_diffrn_orient_matrix_UB_23      -0.0536671000
_diffrn_orient_matrix_UB_31      -0.0620427000
_diffrn_orient_matrix_UB_32      -0.1001881000
_diffrn_orient_matrix_UB_33      -0.0338151000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15318
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.778
_diffrn_reflns_theta_min         4.523
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    1.324
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_description       irregular
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.022
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0626
_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)+(0.1014P)²+0.3792P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1826
_refine_ls_wR_factor_ref         0.1974
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3479
_reflns_number_total             4752
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc00902a3.cif
_cod_data_source_block           zq-6-58-2_auto
_cod_database_code               1566901
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHOClF
_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   0.974
_shelx_estimated_absorpt_t_min   0.961
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_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
2.a Ternary CH refined with riding coordinates:
 C00B(H00C)
2.b Secondary CH2 refined with riding coordinates:
 C009(H00A,H00B), C00J(H00D,H00E)
2.c Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00K(H00K), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00U(H00U)
2.d Idealised Me refined as rotating group:
 C00L(H00F,H00G,H00I), C00T(H00J,H00L,H00M)
;
_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 1.828
_oxdiff_exptl_absorpt_empirical_full_min 0.687
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
Cl01 Cl 1.15820(7) 0.14142(12) 0.58270(8) 0.1394(5) Uani 1 1 d . . . . .
O002 O 0.55686(14) 0.77188(14) 0.32946(8) 0.0632(4) Uani 1 1 d . . . . .
O003 O 0.58313(14) 0.69698(15) 0.45090(8) 0.0651(4) Uani 1 1 d . . . . .
O004 O 0.47157(12) 0.61201(16) 0.15822(8) 0.0607(4) Uani 1 1 d . . . . .
F005 F 0.81394(14) 0.5893(2) 0.15054(12) 0.1165(7) Uani 1 1 d . . . . .
F006 F 0.68272(16) 0.4512(3) 0.12586(11) 0.1196(7) Uani 1 1 d . . . . .
F007 F 0.80000(16) 0.4161(2) 0.22130(13) 0.1244(8) Uani 1 1 d . . . . .
C008 C 0.57674(15) 0.6808(2) 0.37532(11) 0.0474(4) Uani 1 1 d . . . . .
C009 C 0.49874(16) 0.4443(2) 0.37734(11) 0.0513(4) Uani 1 1 d . . . . .
H00A H 0.510375 0.348397 0.365936 0.062 Uiso 1 1 calc R U . . .
H00B H 0.498206 0.452877 0.432456 0.062 Uiso 1 1 calc R U . . .
C00A C 0.59207(14) 0.53068(19) 0.35262(10) 0.0458(4) Uani 1 1 d . . . . .
C00B C 0.58789(15) 0.5207(2) 0.26394(10) 0.0466(4) Uani 1 1 d . . . . .
H00C H 0.596487 0.423454 0.251765 0.056 Uiso 1 1 calc R U . . .
C00C C 0.69330(16) 0.4738(2) 0.39148(12) 0.0534(5) Uani 1 1 d . . . . .
C00D C 0.39174(16) 0.4888(2) 0.33701(11) 0.0518(5) Uani 1 1 d . . . . .
C00E C 0.38214(15) 0.5442(2) 0.26325(11) 0.0493(4) Uani 1 1 d . . . . .
C00F C 0.47901(16) 0.56505(19) 0.22301(10) 0.0476(4) Uani 1 1 d . . . . .
C00G C 0.77124(17) 0.4143(2) 0.42162(12) 0.0566(5) Uani 1 1 d . . . . .
C00H C 0.28165(17) 0.5850(2) 0.22673(13) 0.0607(5) Uani 1 1 d . . . . .
H00H H 0.276564 0.623349 0.177792 0.073 Uiso 1 1 calc R U . . .
C00I C 0.86403(16) 0.3443(2) 0.45895(12) 0.0562(5) Uani 1 1 d . . . . .
C00J C 0.68040(17) 0.5981(2) 0.23230(13) 0.0590(5) Uani 1 1 d . . . . .
H00D H 0.650628 0.676325 0.202712 0.071 Uiso 1 1 calc R U . . .
H00E H 0.728930 0.633105 0.275292 0.071 Uiso 1 1 calc R U . . .
C00K C 0.29960(19) 0.4745(3) 0.37298(15) 0.0744(7) Uani 1 1 d . . . . .
H00K H 0.304282 0.438566 0.422467 0.089 Uiso 1 1 calc R U . . .
C00L C 0.5628(3) 0.8341(3) 0.47787(15) 0.0828(8) Uani 1 1 d . . . . .
H00F H 0.493326 0.864439 0.454912 0.124 Uiso 1 1 calc R U . . .
H00G H 0.617037 0.895563 0.463739 0.124 Uiso 1 1 calc R U . . .
H00I H 0.564745 0.833074 0.532822 0.124 Uiso 1 1 calc R U . . .
C00M C 0.7431(2) 0.5140(3) 0.18309(15) 0.0736(7) Uani 1 1 d . . . . .
C00N C 0.18965(19) 0.5693(3) 0.26232(16) 0.0750(7) Uani 1 1 d . . . . .
C00O C 1.0441(2) 0.2160(3) 0.53309(18) 0.0821(8) Uani 1 1 d . . . . .
C00P C 0.9647(2) 0.3682(3) 0.43857(18) 0.0903(9) Uani 1 1 d . . . . .
H00P H 0.972492 0.429813 0.399061 0.108 Uiso 1 1 calc R U . . .
C00Q C 1.0549(2) 0.3034(4) 0.4751(2) 0.0957(10) Uani 1 1 d . . . . .
H00Q H 1.122279 0.319958 0.459858 0.115 Uiso 1 1 calc R U . . .
C00R C 0.8559(2) 0.2516(4) 0.5160(2) 0.1018(11) Uani 1 1 d . . . . .
H00R H 0.788414 0.231148 0.530089 0.122 Uiso 1 1 calc R U . . .
C00S C 0.2013(2) 0.5135(3) 0.33547(17) 0.0869(8) Uani 1 1 d . . . . .
H00S H 0.140360 0.501888 0.360259 0.104 Uiso 1 1 calc R U . . .
C00T C 0.0811(2) 0.6138(4) 0.2238(2) 0.1071(11) Uani 1 1 d . . . . .
H00J H 0.049804 0.677828 0.256304 0.161 Uiso 1 1 calc R U . . .
H00L H 0.035128 0.535112 0.215027 0.161 Uiso 1 1 calc R U . . .
H00M H 0.089239 0.656797 0.175549 0.161 Uiso 1 1 calc R U . . .
C00U C 0.9451(2) 0.1874(4) 0.5533(2) 0.1222(15) Uani 1 1 d . . . . .
H00U H 0.937785 0.124619 0.592323 0.147 Uiso 1 1 calc 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 0.0137 0.0067 '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'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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
C008 O003 C00L 116.31(17) . . ?
O002 C008 O003 124.18(18) . . ?
O002 C008 C00A 123.56(17) . . ?
O003 C008 C00A 112.19(16) . . ?
H00A C009 H00B 107.9 . . ?
C00A C009 H00A 109.2 . . ?
C00A C009 H00B 109.2 . . ?
C00D C009 H00A 109.2 . . ?
C00D C009 H00B 109.2 . . ?
C00D C009 C00A 111.93(15) . . ?
C008 C00A C009 108.91(15) . . ?
C008 C00A C00B 109.23(15) . . ?
C009 C00A C00B 108.20(15) . . ?
C00C C00A C008 111.55(16) . . ?
C00C C00A C009 107.67(15) . . ?
C00C C00A C00B 111.18(15) . . ?
C00A C00B H00C 106.7 . . ?
C00F C00B C00A 111.86(14) . . ?
C00F C00B H00C 106.7 . . ?
C00F C00B C00J 111.15(16) . . ?
C00J C00B C00A 113.25(16) . . ?
C00J C00B H00C 106.7 . . ?
C00G C00C C00A 173.3(2) . . ?
C00E C00D C009 121.33(17) . . ?
C00K C00D C009 120.11(19) . . ?
C00K C00D C00E 118.6(2) . . ?
C00D C00E C00F 120.61(17) . . ?
C00D C00E C00H 120.40(18) . . ?
C00H C00E C00F 118.97(18) . . ?
O004 C00F C00B 120.52(17) . . ?
O004 C00F C00E 121.25(18) . . ?
C00E C00F C00B 118.19(16) . . ?
C00C C00G C00I 178.9(2) . . ?
C00E C00H H00H 119.5 . . ?
C00N C00H C00E 121.0(2) . . ?
C00N C00H H00H 119.5 . . ?
C00P C00I C00G 121.3(2) . . ?
C00R C00I C00G 121.4(2) . . ?
C00R C00I C00P 117.3(2) . . ?
C00B C00J H00D 108.7 . . ?
C00B C00J H00E 108.7 . . ?
H00D C00J H00E 107.6 . . ?
C00M C00J C00B 114.4(2) . . ?
C00M C00J H00D 108.7 . . ?
C00M C00J H00E 108.7 . . ?
C00D C00K H00K 120.0 . . ?
C00S C00K C00D 120.0(2) . . ?
C00S C00K H00K 120.0 . . ?
O003 C00L H00F 109.5 . . ?
O003 C00L H00G 109.5 . . ?
O003 C00L H00I 109.5 . . ?
H00F C00L H00G 109.5 . . ?
H00F C00L H00I 109.5 . . ?
H00G C00L H00I 109.5 . . ?
F005 C00M C00J 111.9(2) . . ?
F006 C00M F005 106.1(2) . . ?
F006 C00M C00J 113.6(2) . . ?
F007 C00M F005 105.5(2) . . ?
F007 C00M F006 105.7(3) . . ?
F007 C00M C00J 113.3(2) . . ?
C00H C00N C00T 121.5(3) . . ?
C00S C00N C00H 117.5(2) . . ?
C00S C00N C00T 121.0(2) . . ?
C00Q C00O Cl01 119.3(2) . . ?
C00Q C00O C00U 120.4(2) . . ?
C00U C00O Cl01 120.3(2) . . ?
C00I C00P H00P 119.1 . . ?
C00I C00P C00Q 121.8(2) . . ?
C00Q C00P H00P 119.1 . . ?
C00O C00Q C00P 119.2(2) . . ?
C00O C00Q H00Q 120.4 . . ?
C00P C00Q H00Q 120.4 . . ?
C00I C00R H00R 119.3 . . ?
C00I C00R C00U 121.4(2) . . ?
C00U C00R H00R 119.3 . . ?
C00K C00S C00N 122.5(2) . . ?
C00K C00S H00S 118.7 . . ?
C00N C00S H00S 118.7 . . ?
C00N C00T H00J 109.5 . . ?
C00N C00T H00L 109.5 . . ?
C00N C00T H00M 109.5 . . ?
H00J C00T H00L 109.5 . . ?
H00J C00T H00M 109.5 . . ?
H00L C00T H00M 109.5 . . ?
C00O C00U C00R 119.8(3) . . ?
C00O C00U H00U 120.1 . . ?
C00R C00U H00U 120.1 . . ?
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
Cl01 C00O 1.738(3) . ?
O002 C008 1.202(2) . ?
O003 C008 1.326(2) . ?
O003 C00L 1.450(3) . ?
O004 C00F 1.217(2) . ?
F005 C00M 1.332(3) . ?
F006 C00M 1.329(3) . ?
F007 C00M 1.323(3) . ?
C008 C00A 1.534(3) . ?
C009 H00A 0.9700 . ?
C009 H00B 0.9700 . ?
C009 C00A 1.545(3) . ?
C009 C00D 1.500(3) . ?
C00A C00B 1.551(2) . ?
C00A C00C 1.472(3) . ?
C00B H00C 0.9800 . ?
C00B C00F 1.524(3) . ?
C00B C00J 1.541(3) . ?
C00C C00G 1.201(3) . ?
C00D C00E 1.392(3) . ?
C00D C00K 1.388(3) . ?
C00E C00F 1.490(3) . ?
C00E C00H 1.398(3) . ?
C00G C00I 1.434(3) . ?
C00H H00H 0.9300 . ?
C00H C00N 1.384(3) . ?
C00I C00P 1.372(3) . ?
C00I C00R 1.361(3) . ?
C00J H00D 0.9700 . ?
C00J H00E 0.9700 . ?
C00J C00M 1.482(3) . ?
C00K H00K 0.9300 . ?
C00K C00S 1.376(4) . ?
C00L H00F 0.9600 . ?
C00L H00G 0.9600 . ?
C00L H00I 0.9600 . ?
C00N C00S 1.383(4) . ?
C00N C00T 1.505(4) . ?
C00O C00Q 1.344(4) . ?
C00O C00U 1.359(4) . ?
C00P H00P 0.9300 . ?
C00P C00Q 1.381(4) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00R C00U 1.374(4) . ?
C00S H00S 0.9300 . ?
C00T H00J 0.9600 . ?
C00T H00L 0.9600 . ?
C00T H00M 0.9600 . ?
C00U H00U 0.9300 . ?
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
Cl01 C00O C00Q C00P -176.5(3) . . . . ?
Cl01 C00O C00U C00R 177.1(3) . . . . ?
O002 C008 C00A C009 -113.0(2) . . . . ?
O002 C008 C00A C00B 5.0(3) . . . . ?
O002 C008 C00A C00C 128.3(2) . . . . ?
O003 C008 C00A C009 64.1(2) . . . . ?
O003 C008 C00A C00B -177.88(15) . . . . ?
O003 C008 C00A C00C -54.6(2) . . . . ?
C008 C00A C00B C00F -62.53(19) . . . . ?
C008 C00A C00B C00J 64.0(2) . . . . ?
C009 C00A C00B C00F 55.9(2) . . . . ?
C009 C00A C00B C00J -177.56(16) . . . . ?
C009 C00D C00E C00F -1.9(3) . . . . ?
C009 C00D C00E C00H -179.98(19) . . . . ?
C009 C00D C00K C00S -179.1(3) . . . . ?
C00A C009 C00D C00E 30.4(3) . . . . ?
C00A C009 C00D C00K -149.9(2) . . . . ?
C00A C00B C00F O004 152.79(18) . . . . ?
C00A C00B C00F C00E -29.6(2) . . . . ?
C00A C00B C00J C00M 126.6(2) . . . . ?
C00B C00J C00M F005 173.1(2) . . . . ?
C00B C00J C00M F006 52.9(3) . . . . ?
C00B C00J C00M F007 -67.8(3) . . . . ?
C00C C00A C00B C00F 173.95(16) . . . . ?
C00C C00A C00B C00J -59.5(2) . . . . ?
C00D C009 C00A C008 62.3(2) . . . . ?
C00D C009 C00A C00B -56.3(2) . . . . ?
C00D C009 C00A C00C -176.56(16) . . . . ?
C00D C00E C00F O004 179.18(18) . . . . ?
C00D C00E C00F C00B 1.5(3) . . . . ?
C00D C00E C00H C00N -1.1(3) . . . . ?
C00D C00K C00S C00N -0.9(5) . . . . ?
C00E C00D C00K C00S 0.7(4) . . . . ?
C00E C00H C00N C00S 0.8(4) . . . . ?
C00E C00H C00N C00T 179.6(3) . . . . ?
C00F C00B C00J C00M -106.5(2) . . . . ?
C00F C00E C00H C00N -179.2(2) . . . . ?
C00G C00I C00P C00Q 178.7(3) . . . . ?
C00G C00I C00R C00U -178.1(4) . . . . ?
C00H C00E C00F O004 -2.7(3) . . . . ?
C00H C00E C00F C00B 179.63(18) . . . . ?
C00H C00N C00S C00K 0.2(5) . . . . ?
C00I C00P C00Q C00O -1.0(6) . . . . ?
C00I C00R C00U C00O -0.3(7) . . . . ?
C00J C00B C00F O004 25.1(3) . . . . ?
C00J C00B C00F C00E -157.23(16) . . . . ?
C00K C00D C00E C00F 178.4(2) . . . . ?
C00K C00D C00E C00H 0.3(3) . . . . ?
C00L O003 C008 O002 0.9(3) . . . . ?
C00L O003 C008 C00A -176.2(2) . . . . ?
C00P C00I C00R C00U 1.9(5) . . . . ?
C00Q C00O C00U C00R -2.1(7) . . . . ?
C00R C00I C00P C00Q -1.2(5) . . . . ?
C00T C00N C00S C00K -178.6(3) . . . . ?
C00U C00O C00Q C00P 2.7(6) . . . . ?
