#------------------------------------------------------------------------------
#$Date: 2026-03-04 00:34:56 +0100 (Wed 04 de Mar de 2026) $
#$Revision: 304706 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/55/7135534.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_7135534
loop_
_publ_author_name
'Tiwari, Shashikant'
'Sharma, Ritika'
'Rawat, Diwan S.'
_publ_section_title
;
 Experimental and spectroscopic evidence of the hidden triplet transition
 state of quinone methide: a new reactivity paradigm.
;
_journal_issue                   7
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2343
_journal_page_last               2347
_journal_paper_doi               10.1039/d5cc06672g
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety         'C20 H24.75 Cl N O'
_chemical_formula_sum            'C20 H24.75 Cl N O'
_chemical_formula_weight         330.61
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-08-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-08-19 deposited with the CCDC.	2025-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.781(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7585(6)
_cell_length_b                   10.9981(4)
_cell_length_c                   11.9327(6)
_cell_measurement_reflns_used    9589
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      30.7290
_cell_measurement_theta_min      2.3600
_cell_volume                     1785.77(15)
_computing_cell_refinement       'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  68.00   0.50    2.05    --   -4.75  38.00 -56.00  172
  2  ω      2.00  27.00   0.50    2.05    --   -4.75 -99.00 -60.00   50
  3  ω    -21.00  13.00   0.50    2.05    --   -4.75 -99.00  90.00   68
  4  ω    -78.00   9.00   0.50    2.05    --   -4.75 -38.00 148.00  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0439220000
_diffrn_orient_matrix_UB_12      0.0214745000
_diffrn_orient_matrix_UB_13      -0.0041199000
_diffrn_orient_matrix_UB_21      -0.0274597000
_diffrn_orient_matrix_UB_22      0.0223469000
_diffrn_orient_matrix_UB_23      -0.0593024000
_diffrn_orient_matrix_UB_31      -0.0058074000
_diffrn_orient_matrix_UB_32      0.0565673000
_diffrn_orient_matrix_UB_33      0.0249696000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11459
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.711
_diffrn_reflns_theta_max         24.711
_diffrn_reflns_theta_min         2.381
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.106a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_description       block
_exptl_crystal_F_000             707
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3037
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0354
_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)+(0.0453P)²+0.6069P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0950
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2703
_reflns_number_total             3037
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc06672g2.cif
_cod_data_source_block           rs-13l_auto
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7135534
_shelx_shelxl_version_number     2016/4
_chemical_oxdiff_formula         'C H N O Cl Br'
_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.
;
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H) groups, All C(H,H,H) groups, All O(H) groups
2. Others
 Fixed Sof: H002(0.75)
3.a Ternary CH refined with riding coordinates:
 C00C(H00C)
3.b Aromatic/amide H refined with riding coordinates:
 C004(H004), C008(H008), C009(H009), C00B(H00B), C00G(H00G)
3.c Idealised Me refined as rotating group:
 C00I(H00A,H00D,H00E), C00J(H00F,H00H,H00I), C00L(H00M,H00N,H00O), C00M(H00P,
 H00Q,H00R), C00N(H00S,H00T,H00U)
3.d Idealised tetrahedral OH refined as rotating group:
 O002(H002)
;
_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 1.870
_oxdiff_exptl_absorpt_empirical_full_min 0.422
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 0.64841(3) -0.02080(4) 0.44798(4) 0.03494(15) Uani 1 1 d . . . . .
O002 O 0.07910(7) 0.49744(11) 0.43878(10) 0.0325(3) Uani 1 1 d . . . . .
H002 H 0.078624 0.471623 0.504806 0.049 Uiso 0.75 1 calc R U P . .
N003 N 0.52577(9) 0.26506(11) 0.53610(11) 0.0241(3) Uani 1 1 d . . . . .
C004 C 0.33778(10) 0.41252(13) 0.53384(13) 0.0206(3) Uani 1 1 d . . . . .
H004 H 0.387511 0.370565 0.597993 0.025 Uiso 1 1 calc R U . . .
C005 C 0.24407(10) 0.42244(13) 0.53610(13) 0.0213(3) Uani 1 1 d . . . . .
C006 C 0.50963(9) 0.33990(13) 0.44157(13) 0.0199(3) Uani 1 1 d . . . . .
C007 C 0.36049(10) 0.46193(12) 0.44102(13) 0.0204(3) Uani 1 1 d . . . . .
C008 C 0.28690(10) 0.52152(12) 0.34706(14) 0.0215(3) Uani 1 1 d . . . . .
H008 H 0.301956 0.554270 0.282633 0.026 Uiso 1 1 calc R U . . .
C009 C 0.58014(10) 0.19893(14) 0.34547(14) 0.0256(3) Uani 1 1 d . . . . .
H009 H 0.599140 0.176762 0.280734 0.031 Uiso 1 1 calc R U . . .
C00A C 0.19185(10) 0.53544(13) 0.34301(14) 0.0226(3) Uani 1 1 d . . . . .
C00B C 0.53636(10) 0.30930(14) 0.34614(14) 0.0247(3) Uani 1 1 d . . . . .
H00B H 0.524463 0.364644 0.280838 0.030 Uiso 1 1 calc R U . . .
C00C C 0.46476(10) 0.46338(12) 0.44390(13) 0.0195(3) Uani 1 1 d . . . . .
H00C H 0.462050 0.507983 0.369641 0.023 Uiso 1 1 calc R U . . .
C00D C 0.59546(10) 0.12145(13) 0.44246(14) 0.0248(3) Uani 1 1 d . . . . .
C00E C 0.17243(10) 0.48478(13) 0.43912(14) 0.0231(3) Uani 1 1 d . . . . .
C00F C 0.22135(10) 0.37051(14) 0.64201(14) 0.0245(3) Uani 1 1 d . . . . .
C00G C 0.56741(11) 0.15728(14) 0.53541(14) 0.0259(3) Uani 1 1 d . . . . .
H00G H 0.578161 0.103152 0.601385 0.031 Uiso 1 1 calc R U . . .
C00H C 0.11420(11) 0.60880(14) 0.23977(14) 0.0273(4) Uani 1 1 d . . . . .
C00I C 0.31165(11) 0.31004(15) 0.73765(15) 0.0300(4) Uani 1 1 d . . . . .
H00A H 0.334428 0.244072 0.699840 0.045 Uiso 1 1 calc R U . . .
H00D H 0.294228 0.276950 0.802927 0.045 Uiso 1 1 calc R U . . .
H00E H 0.364097 0.370380 0.771401 0.045 Uiso 1 1 calc R U . . .
C00J C 0.02360(12) 0.52989(15) 0.17025(16) 0.0335(4) Uani 1 1 d . . . . .
H00F H 0.043417 0.460359 0.133612 0.050 Uiso 1 1 calc R U . . .
H00H H -0.025030 0.578542 0.106234 0.050 Uiso 1 1 calc R U . . .
H00I H -0.005246 0.500536 0.226651 0.050 Uiso 1 1 calc R U . . .
C00K C 0.19040(13) 0.47293(18) 0.70793(17) 0.0354(4) Uani 1 1 d . . . . .
H00J H 0.2424(16) 0.536(2) 0.7364(19) 0.053 Uiso 1 1 d . U . . .
H00K H 0.1828(15) 0.4374(19) 0.777(2) 0.053 Uiso 1 1 d . U . . .
C00L C 0.15411(12) 0.65384(17) 0.14613(17) 0.0392(4) Uani 1 1 d . . . . .
H00M H 0.209765 0.708608 0.185781 0.059 Uiso 1 1 calc R U . . .
H00N H 0.102205 0.697504 0.080999 0.059 Uiso 1 1 calc R U . . .
H00O H 0.175876 0.584185 0.111740 0.059 Uiso 1 1 calc R U . . .
C00M C 0.08431(13) 0.72249(16) 0.29274(17) 0.0380(4) Uani 1 1 d . . . . .
H00P H 0.054854 0.697542 0.349954 0.057 Uiso 1 1 calc R U . . .
H00Q H 0.036468 0.769886 0.226690 0.057 Uiso 1 1 calc R U . . .
H00R H 0.142601 0.772374 0.335257 0.057 Uiso 1 1 calc R U . . .
C00N C 0.14153(12) 0.27144(16) 0.59716(18) 0.0396(4) Uani 1 1 d . . . . .
H00S H 0.080847 0.306648 0.538055 0.059 Uiso 1 1 calc R U . . .
H00T H 0.129082 0.238885 0.666322 0.059 Uiso 1 1 calc R U . . .
H00U H 0.163892 0.205750 0.558582 0.059 Uiso 1 1 calc R U . . .
H00L H 0.1330(16) 0.5158(17) 0.6541(19) 0.044(5) Uiso 1 1 d . . . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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
C00E O002 H002 109.5 . . ?
C00G N003 C006 118.14(13) . . ?
C005 C004 H004 118.9 . . ?
C007 C004 H004 118.9 . . ?
C007 C004 C005 122.13(13) . . ?
C004 C005 C00E 117.14(13) . . ?
C004 C005 C00F 121.27(13) . . ?
C00E C005 C00F 121.57(12) . . ?
N003 C006 C00B 121.91(13) . . ?
N003 C006 C00C 118.10(13) . . ?
C00B C006 C00C 119.93(13) . . ?
C004 C007 C008 118.38(13) . . ?
C004 C007 C00C 122.67(13) . . ?
C008 C007 C00C 118.72(13) . . ?
C007 C008 H008 118.6 . . ?
C007 C008 C00A 122.87(14) . . ?
C00A C008 H008 118.6 . . ?
C00B C009 H009 121.2 . . ?
C00B C009 C00D 117.60(14) . . ?
C00D C009 H009 121.2 . . ?
C008 C00A C00E 116.76(13) . . ?
C008 C00A C00H 120.72(13) . . ?
C00E C00A C00H 122.45(13) . . ?
C006 C00B H00B 119.9 . . ?
C009 C00B C006 120.23(14) . . ?
C009 C00B H00B 119.9 . . ?
C006 C00C C007 115.73(11) . . ?
C006 C00C C00C 109.07(14) . 3_666 ?
C006 C00C H00C 106.9 . . ?
C007 C00C C00C 110.81(14) . 3_666 ?
C007 C00C H00C 106.9 . . ?
C00C C00C H00C 106.9 3_666 . ?
C009 C00D Cl01 120.76(12) . . ?
C00G C00D Cl01 119.72(12) . . ?
C00G C00D C009 119.52(14) . . ?
O002 C00E C005 118.80(13) . . ?
O002 C00E C00A 118.49(13) . . ?
C00A C00E C005 122.71(13) . . ?
C005 C00F C00K 110.49(13) . . ?
C005 C00F C00N 110.98(13) . . ?
C00I C00F C005 111.73(12) . . ?
C00I C00F C00K 106.36(13) . . ?
C00I C00F C00N 106.24(13) . . ?
C00N C00F C00K 110.89(13) . . ?
N003 C00G C00D 122.59(14) . . ?
N003 C00G H00G 118.7 . . ?
C00D C00G H00G 118.7 . . ?
C00J C00H C00A 110.88(12) . . ?
C00J C00H C00M 110.59(13) . . ?
C00L C00H C00A 111.97(12) . . ?
C00L C00H C00J 106.74(14) . . ?
C00L C00H C00M 106.78(14) . . ?
C00M C00H C00A 109.78(13) . . ?
C00F C00I H00A 109.5 . . ?
C00F C00I H00D 109.5 . . ?
C00F C00I H00E 109.5 . . ?
H00A C00I H00D 109.5 . . ?
H00A C00I H00E 109.5 . . ?
H00D C00I H00E 109.5 . . ?
C00H C00J H00F 109.5 . . ?
C00H C00J H00H 109.5 . . ?
C00H C00J H00I 109.5 . . ?
H00F C00J H00H 109.5 . . ?
H00F C00J H00I 109.5 . . ?
H00H C00J H00I 109.5 . . ?
C00F C00K H00J 110.2(13) . . ?
C00F C00K H00K 107.4(13) . . ?
C00F C00K H00L 112.0(12) . . ?
H00J C00K H00K 108.8(18) . . ?
H00J C00K H00L 104.3(17) . . ?
H00K C00K H00L 114.1(18) . . ?
C00H C00L H00M 109.5 . . ?
C00H C00L H00N 109.5 . . ?
C00H C00L H00O 109.5 . . ?
H00M C00L H00N 109.5 . . ?
H00M C00L H00O 109.5 . . ?
H00N C00L H00O 109.5 . . ?
C00H C00M H00P 109.5 . . ?
C00H C00M H00Q 109.5 . . ?
C00H C00M H00R 109.5 . . ?
H00P C00M H00Q 109.5 . . ?
H00P C00M H00R 109.5 . . ?
H00Q C00M H00R 109.5 . . ?
C00F C00N H00S 109.5 . . ?
C00F C00N H00T 109.5 . . ?
C00F C00N H00U 109.5 . . ?
H00S C00N H00T 109.5 . . ?
H00S C00N H00U 109.5 . . ?
H00T C00N H00U 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
Cl01 C00D 1.7386(15) . ?
O002 H002 0.8400 . ?
O002 C00E 1.3829(17) . ?
N003 C006 1.3411(19) . ?
N003 C00G 1.3367(19) . ?
C004 H004 0.9500 . ?
C004 C005 1.398(2) . ?
C004 C007 1.386(2) . ?
C005 C00E 1.407(2) . ?
C005 C00F 1.538(2) . ?
C006 C00B 1.383(2) . ?
C006 C00C 1.5158(19) . ?
C007 C008 1.387(2) . ?
C007 C00C 1.5261(19) . ?
C008 H008 0.9500 . ?
C008 C00A 1.393(2) . ?
C009 H009 0.9500 . ?
C009 C00B 1.377(2) . ?
C009 C00D 1.384(2) . ?
C00A C00E 1.401(2) . ?
C00A C00H 1.546(2) . ?
C00B H00B 0.9500 . ?
C00C C00C 1.564(3) 3_666 ?
C00C H00C 1.0000 . ?
C00D C00G 1.383(2) . ?
C00F C00I 1.531(2) . ?
C00F C00K 1.541(2) . ?
C00F C00N 1.540(2) . ?
C00G H00G 0.9500 . ?
C00H C00J 1.540(2) . ?
C00H C00L 1.533(2) . ?
C00H C00M 1.541(2) . ?
C00I H00A 0.9800 . ?
C00I H00D 0.9800 . ?
C00I H00E 0.9800 . ?
C00J H00F 0.9800 . ?
C00J H00H 0.9800 . ?
C00J H00I 0.9800 . ?
C00K H00J 0.99(2) . ?
C00K H00K 0.96(2) . ?
C00K H00L 0.96(2) . ?
C00L H00M 0.9800 . ?
C00L H00N 0.9800 . ?
C00L H00O 0.9800 . ?
C00M H00P 0.9800 . ?
C00M H00Q 0.9800 . ?
C00M H00R 0.9800 . ?
C00N H00S 0.9800 . ?
C00N H00T 0.9800 . ?
C00N H00U 0.9800 . ?
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 C00D C00G N003 -179.55(11) . . . . ?
N003 C006 C00B C009 0.6(2) . . . . ?
N003 C006 C00C C007 -64.44(17) . . . . ?
N003 C006 C00C C00C 61.29(18) . . . 3_666 ?
C004 C005 C00E O002 -179.40(13) . . . . ?
C004 C005 C00E C00A 0.2(2) . . . . ?
C004 C005 C00F C00I -0.18(19) . . . . ?
C004 C005 C00F C00K 118.02(15) . . . . ?
C004 C005 C00F C00N -118.55(15) . . . . ?
C004 C007 C008 C00A 1.0(2) . . . . ?
C004 C007 C00C C006 64.34(18) . . . . ?
C004 C007 C00C C00C -60.5(2) . . . 3_666 ?
C005 C004 C007 C008 -0.9(2) . . . . ?
C005 C004 C007 C00C 173.48(13) . . . . ?
C006 N003 C00G C00D 1.0(2) . . . . ?
C007 C004 C005 C00E 0.3(2) . . . . ?
C007 C004 C005 C00F -178.02(13) . . . . ?
C007 C008 C00A C00E -0.6(2) . . . . ?
C007 C008 C00A C00H 176.60(13) . . . . ?
C008 C007 C00C C006 -121.33(14) . . . . ?
C008 C007 C00C C00C 113.83(17) . . . 3_666 ?
C008 C00A C00E O002 179.56(13) . . . . ?
C008 C00A C00E C005 0.0(2) . . . . ?
C008 C00A C00H C00J 122.15(15) . . . . ?
C008 C00A C00H C00L 3.1(2) . . . . ?
C008 C00A C00H C00M -115.36(15) . . . . ?
C009 C00D C00G N003 -0.2(2) . . . . ?
C00B C006 C00C C007 118.19(14) . . . . ?
C00B C006 C00C C00C -116.08(16) . . . 3_666 ?
C00B C009 C00D Cl01 178.92(11) . . . . ?
C00B C009 C00D C00G -0.4(2) . . . . ?
C00C C006 C00B C009 177.84(12) . . . . ?
C00C C007 C008 C00A -173.53(13) . . . . ?
C00D C009 C00B C006 0.3(2) . . . . ?
C00E C005 C00F C00I -178.42(14) . . . . ?
C00E C005 C00F C00K -60.21(18) . . . . ?
C00E C005 C00F C00N 63.22(18) . . . . ?
C00E C00A C00H C00J -60.79(19) . . . . ?
C00E C00A C00H C00L -179.89(15) . . . . ?
C00E C00A C00H C00M 61.69(19) . . . . ?
C00F C005 C00E O002 -1.1(2) . . . . ?
C00F C005 C00E C00A 178.46(13) . . . . ?
C00G N003 C006 C00B -1.2(2) . . . . ?
C00G N003 C006 C00C -178.49(12) . . . . ?
C00H C00A C00E O002 2.4(2) . . . . ?
C00H C00A C00E C005 -177.16(13) . . . . ?
