#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:45:26 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298065 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/37/1573796.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_1573796
loop_
_publ_author_name
'Hu, Yue-Hong'
'Chen, Yu-Ting'
'He, Zhi-Juan'
'Gan, Zhang-Yan'
'Zhang, Ling-Hui'
'Xi, Wen-Jie'
'Li, Baosheng'
'Zhang, Fu-Min'
_publ_section_title
;
 One-pot Nazarov cyclization/oxidative 1,2-carbon rearrangement/Ritter
 reaction to access 5-quaternary-4-amidocyclopent-2-enones and
 2-quaternary-3-amidoindanones.
;
_journal_issue                   18
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3720
_journal_page_last               3723
_journal_paper_doi               10.1039/d4cc06597b
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C21 H21 N O2'
_chemical_formula_sum            'C21 H21 N O2'
_chemical_formula_weight         319.39
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-11-29
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-12-10 deposited with the CCDC.	2025-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.38050(10)
_cell_length_b                   17.9125(3)
_cell_length_c                   20.6371(3)
_cell_measurement_reflns_used    6642
_cell_measurement_temperature    149.98(10)
_cell_measurement_theta_max      75.8270
_cell_measurement_theta_min      5.3640
_cell_volume                     3467.61(9)
_computing_cell_refinement       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00  22.00   0.50    0.80    --   46.32 -19.00 120.00  100
  2  ω     32.00  57.00   0.50    1.10    --  104.25 -61.00 120.00   50
  3  ω     48.00  73.00   0.50    1.10    --  104.25-127.00  57.00   50
  4  ω    -20.00  30.00   0.50    0.80    --   46.32  -7.00-120.00  100
  5  ω     76.00 113.00   0.50    1.10    --  104.25-127.00  57.00   74
  6  ω     36.00 111.00   0.50    1.10    --  104.25-125.00 147.00  150
  7  ω   -165.00-127.00   0.50    1.10    -- -102.00 -61.00-120.00   76
  8  ω   -174.00 -97.00   0.50    1.10    -- -102.00  -7.00-120.00  154
  9  ω    -85.00 -56.00   0.50    0.80    --  -46.32 125.00-134.00   58
 10  ω    -79.00 -34.00   0.50    1.10    -- -102.00 125.00 -30.00   90
 11  ω   -112.00 -86.00   0.50    1.10    -- -102.00 125.00  90.00   52
 12  ω    -78.00 -39.00   0.50    1.10    -- -102.00 125.00  90.00   78
 13  ω     -7.00  27.00   0.50    0.80    --  -46.32  19.00 -30.00   68
 14  ω    -69.00 -39.00   0.50    1.10    -- -102.00  61.00-180.00   60
;
_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      -0.0128597000
_diffrn_orient_matrix_UB_12      -0.0852580000
_diffrn_orient_matrix_UB_13      0.0077405000
_diffrn_orient_matrix_UB_21      0.0083783000
_diffrn_orient_matrix_UB_22      -0.0093032000
_diffrn_orient_matrix_UB_23      -0.0741099000
_diffrn_orient_matrix_UB_31      0.1635504000
_diffrn_orient_matrix_UB_32      -0.0061992000
_diffrn_orient_matrix_UB_33      0.0044672000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13330
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.081
_diffrn_reflns_theta_min         4.285
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.619
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       needle
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3472
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0393
_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)+(0.0521P)²+1.0654P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1042
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2991
_reflns_number_total             3472
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc06597b3.cif
_cod_data_source_block           huyuehong_0707_auto
_cod_depositor_comments
'Adding full bibliography for 1573796--1573800.cif.'
_cod_database_code               1573796
_shelx_shelxl_version_number     2018/3
_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 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C004(H004)
2.b Aromatic/amide H refined with riding coordinates:
 N003(H003), C00C(H00C), C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G),
 C00J(H00L), C00K(H00M), C00M(H00Q), C00N(H00R), C00O(H00S)
2.c Idealised Me refined as rotating group:
 C00H(H00A,H00B,H00H), C00I(H00I,H00J,H00K), C00L(H00N,H00O,H00P)
;
_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 1.297
_oxdiff_exptl_absorpt_empirical_full_min 0.764
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'
'-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 0.36441(9) 0.66627(6) 0.77133(5) 0.0337(2) Uani 1 1 d . . . . .
O002 O 0.16270(11) 0.47974(6) 0.53360(4) 0.0350(2) Uani 1 1 d . . . . .
N003 N 0.15711(10) 0.62507(6) 0.72822(5) 0.0212(2) Uani 1 1 d . . . . .
H003 H 0.063684 0.629498 0.728220 0.025 Uiso 1 1 calc R U . . .
C004 C 0.22194(12) 0.56853(7) 0.68753(6) 0.0208(2) Uani 1 1 d . . . . .
H004 H 0.327134 0.570231 0.695240 0.025 Uiso 1 1 calc R U . . .
C005 C 0.23431(13) 0.67105(7) 0.76598(6) 0.0232(3) Uani 1 1 d . . . . .
C006 C 0.16445(13) 0.46042(7) 0.76822(6) 0.0236(3) Uani 1 1 d . . . . .
C007 C 0.32789(13) 0.61297(7) 0.58087(6) 0.0247(3) Uani 1 1 d . . . . .
C008 C 0.19684(13) 0.57929(7) 0.61309(6) 0.0233(3) Uani 1 1 d . . . . .
C009 C 0.17229(12) 0.48926(7) 0.70142(6) 0.0224(3) Uani 1 1 d . . . . .
C00A C 0.17025(12) 0.49909(7) 0.59004(6) 0.0253(3) Uani 1 1 d . . . . .
C00B C 0.15093(13) 0.45000(7) 0.64657(6) 0.0253(3) Uani 1 1 d . . . . .
C00C C 0.26359(14) 0.48324(7) 0.81450(6) 0.0273(3) Uani 1 1 d . . . . .
H00C H 0.333202 0.519571 0.803398 0.033 Uiso 1 1 calc R U . . .
C00D C 0.33304(16) 0.68638(7) 0.55972(6) 0.0315(3) Uani 1 1 d . . . . .
H00D H 0.251356 0.717285 0.564298 0.038 Uiso 1 1 calc R U . . .
C00E C 0.05994(14) 0.40855(7) 0.78630(6) 0.0290(3) Uani 1 1 d . . . . .
H00E H -0.009761 0.393100 0.755715 0.035 Uiso 1 1 calc R U . . .
C00F C 0.44981(15) 0.56945(8) 0.57354(7) 0.0338(3) Uani 1 1 d . . . . .
H00F H 0.448917 0.519171 0.588176 0.041 Uiso 1 1 calc R U . . .
C00G C 0.26177(15) 0.45348(8) 0.87665(7) 0.0328(3) Uani 1 1 d . . . . .
H00G H 0.330974 0.468728 0.907545 0.039 Uiso 1 1 calc R U . . .
C00H C 0.05826(14) 0.62179(8) 0.59816(6) 0.0315(3) Uani 1 1 d . . . . .
H00A H 0.065471 0.672867 0.614843 0.047 Uiso 1 1 calc R U . . .
H00B H -0.022184 0.596364 0.618924 0.047 Uiso 1 1 calc R U . . .
H00H H 0.043153 0.623205 0.551184 0.047 Uiso 1 1 calc R U . . .
C00I C 0.15143(15) 0.72957(8) 0.80219(7) 0.0333(3) Uani 1 1 d . . . . .
H00I H 0.194814 0.778618 0.794843 0.050 Uiso 1 1 calc R U . . .
H00J H 0.152787 0.718131 0.848622 0.050 Uiso 1 1 calc R U . . .
H00K H 0.052680 0.730105 0.786695 0.050 Uiso 1 1 calc R U . . .
C00J C 0.15882(16) 0.40151(8) 0.89352(7) 0.0363(3) Uani 1 1 d . . . . .
H00L H 0.157720 0.380895 0.935928 0.044 Uiso 1 1 calc R U . . .
C00K C 0.05782(16) 0.37967(8) 0.84866(7) 0.0361(3) Uani 1 1 d . . . . .
H00M H -0.013558 0.344652 0.860595 0.043 Uiso 1 1 calc R U . . .
C00L C 0.12242(17) 0.36864(8) 0.63695(7) 0.0353(3) Uani 1 1 d . . . . .
H00N H 0.020215 0.360880 0.629763 0.053 Uiso 1 1 calc R U . . .
H00O H 0.152531 0.340974 0.675564 0.053 Uiso 1 1 calc R U . . .
H00P H 0.175815 0.350725 0.599211 0.053 Uiso 1 1 calc R U . . .
C00M C 0.45634(18) 0.71541(8) 0.53187(7) 0.0389(4) Uani 1 1 d . . . . .
H00Q H 0.458463 0.765921 0.517865 0.047 Uiso 1 1 calc R U . . .
C00N C 0.57512(17) 0.67114(9) 0.52457(7) 0.0389(4) Uani 1 1 d . . . . .
H00R H 0.658929 0.690898 0.505240 0.047 Uiso 1 1 calc R U . . .
C00O C 0.57216(16) 0.59782(9) 0.54544(7) 0.0385(3) Uani 1 1 d . . . . .
H00S H 0.653908 0.567040 0.540498 0.046 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 0.0181 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'
N N 0.0311 0.0180 '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
C004 N003 H003 118.7 . . ?
C005 N003 H003 118.7 . . ?
C005 N003 C004 122.52(10) . . ?
N003 C004 H004 107.5 . . ?
N003 C004 C008 114.78(9) . . ?
N003 C004 C009 114.50(10) . . ?
C008 C004 H004 107.5 . . ?
C009 C004 H004 107.5 . . ?
C009 C004 C008 104.70(10) . . ?
O001 C005 N003 122.97(11) . . ?
O001 C005 C00I 121.16(11) . . ?
N003 C005 C00I 115.86(11) . . ?
C00C C006 C009 120.30(11) . . ?
C00C C006 C00E 118.60(11) . . ?
C00E C006 C009 121.09(11) . . ?
C00D C007 C008 122.78(11) . . ?
C00D C007 C00F 117.92(12) . . ?
C00F C007 C008 119.27(11) . . ?
C007 C008 C004 110.85(10) . . ?
C007 C008 C00A 111.53(10) . . ?
C007 C008 C00H 113.52(10) . . ?
C00A C008 C004 102.32(10) . . ?
C00A C008 C00H 105.30(10) . . ?
C00H C008 C004 112.62(10) . . ?
C006 C009 C004 121.23(11) . . ?
C00B C009 C004 111.98(11) . . ?
C00B C009 C006 126.53(12) . . ?
O002 C00A C008 124.96(12) . . ?
O002 C00A C00B 125.53(12) . . ?
C00B C00A C008 109.49(10) . . ?
C009 C00B C00A 109.61(11) . . ?
C009 C00B C00L 130.31(12) . . ?
C00A C00B C00L 119.93(11) . . ?
C006 C00C H00C 119.6 . . ?
C00G C00C C006 120.78(13) . . ?
C00G C00C H00C 119.6 . . ?
C007 C00D H00D 119.6 . . ?
C007 C00D C00M 120.87(13) . . ?
C00M C00D H00D 119.6 . . ?
C006 C00E H00E 119.9 . . ?
C00K C00E C006 120.28(13) . . ?
C00K C00E H00E 119.9 . . ?
C007 C00F H00F 119.3 . . ?
C00O C00F C007 121.44(13) . . ?
C00O C00F H00F 119.3 . . ?
C00C C00G H00G 120.1 . . ?
C00J C00G C00C 119.88(13) . . ?
C00J C00G H00G 120.1 . . ?
C008 C00H H00A 109.5 . . ?
C008 C00H H00B 109.5 . . ?
C008 C00H H00H 109.5 . . ?
H00A C00H H00B 109.5 . . ?
H00A C00H H00H 109.5 . . ?
H00B C00H H00H 109.5 . . ?
C005 C00I H00I 109.5 . . ?
C005 C00I H00J 109.5 . . ?
C005 C00I H00K 109.5 . . ?
H00I C00I H00J 109.5 . . ?
H00I C00I H00K 109.5 . . ?
H00J C00I H00K 109.5 . . ?
C00G C00J H00L 120.0 . . ?
C00K C00J C00G 120.00(13) . . ?
C00K C00J H00L 120.0 . . ?
C00E C00K H00M 119.8 . . ?
C00J C00K C00E 120.42(13) . . ?
C00J C00K H00M 119.8 . . ?
C00B C00L H00N 109.5 . . ?
C00B C00L H00O 109.5 . . ?
C00B C00L H00P 109.5 . . ?
H00N C00L H00O 109.5 . . ?
H00N C00L H00P 109.5 . . ?
H00O C00L H00P 109.5 . . ?
C00D C00M H00Q 119.9 . . ?
C00N C00M C00D 120.17(13) . . ?
C00N C00M H00Q 119.9 . . ?
C00M C00N H00R 120.1 . . ?
C00M C00N C00O 119.82(13) . . ?
C00O C00N H00R 120.1 . . ?
C00F C00O H00S 120.1 . . ?
C00N C00O C00F 119.77(14) . . ?
C00N C00O H00S 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
O001 C005 1.2283(15) . ?
O002 C00A 1.2173(15) . ?
N003 H003 0.8800 . ?
N003 C004 1.4493(15) . ?
N003 C005 1.3454(16) . ?
C004 H004 1.0000 . ?
C004 C008 1.5661(16) . ?
C004 C009 1.5215(17) . ?
C005 C00I 1.5039(17) . ?
C006 C009 1.4741(16) . ?
C006 C00C 1.3943(18) . ?
C006 C00E 1.4012(18) . ?
C007 C008 1.5222(17) . ?
C007 C00D 1.3863(18) . ?
C007 C00F 1.3922(18) . ?
C008 C00A 1.5338(18) . ?
C008 C00H 1.5376(17) . ?
C009 C00B 1.3475(17) . ?
C00A C00B 1.4721(17) . ?
C00B C00L 1.4950(18) . ?
C00C H00C 0.9500 . ?
C00C C00G 1.3891(18) . ?
C00D H00D 0.9500 . ?
C00D C00M 1.392(2) . ?
C00E H00E 0.9500 . ?
C00E C00K 1.3873(18) . ?
C00F H00F 0.9500 . ?
C00F C00O 1.3827(19) . ?
C00G H00G 0.9500 . ?
C00G C00J 1.386(2) . ?
C00H H00A 0.9800 . ?
C00H H00B 0.9800 . ?
C00H H00H 0.9800 . ?
C00I H00I 0.9800 . ?
C00I H00J 0.9800 . ?
C00I H00K 0.9800 . ?
C00J H00L 0.9500 . ?
C00J C00K 1.381(2) . ?
C00K H00M 0.9500 . ?
C00L H00N 0.9800 . ?
C00L H00O 0.9800 . ?
C00L H00P 0.9800 . ?
C00M H00Q 0.9500 . ?
C00M C00N 1.376(2) . ?
C00N H00R 0.9500 . ?
C00N C00O 1.382(2) . ?
C00O H00S 0.9500 . ?
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
O002 C00A C00B C009 177.51(12) . . . . ?
O002 C00A C00B C00L 1.4(2) . . . . ?
N003 C004 C008 C007 101.27(11) . . . . ?
N003 C004 C008 C00A -139.71(10) . . . . ?
N003 C004 C008 C00H -27.15(15) . . . . ?
N003 C004 C009 C006 -46.79(14) . . . . ?
N003 C004 C009 C00B 138.67(11) . . . . ?
C004 N003 C005 O001 -3.70(18) . . . . ?
C004 N003 C005 C00I 176.50(11) . . . . ?
C004 C008 C00A O002 -170.63(12) . . . . ?
C004 C008 C00A C00B 11.13(12) . . . . ?
C004 C009 C00B C00A -5.14(14) . . . . ?
C004 C009 C00B C00L 170.45(13) . . . . ?
C005 N003 C004 C008 -117.07(12) . . . . ?
C005 N003 C004 C009 121.77(12) . . . . ?
C006 C009 C00B C00A -179.33(11) . . . . ?
C006 C009 C00B C00L -3.7(2) . . . . ?
C006 C00C C00G C00J -1.2(2) . . . . ?
C006 C00E C00K C00J -0.2(2) . . . . ?
C007 C008 C00A O002 -52.08(16) . . . . ?
C007 C008 C00A C00B 129.68(11) . . . . ?
C007 C00D C00M C00N 0.4(2) . . . . ?
C007 C00F C00O C00N 0.6(2) . . . . ?
C008 C004 C009 C006 -173.35(10) . . . . ?
C008 C004 C009 C00B 12.11(13) . . . . ?
C008 C007 C00D C00M 178.46(12) . . . . ?
C008 C007 C00F C00O -179.05(13) . . . . ?
C008 C00A C00B C009 -4.26(14) . . . . ?
C008 C00A C00B C00L 179.62(12) . . . . ?
C009 C004 C008 C007 -132.35(10) . . . . ?
C009 C004 C008 C00A -13.32(11) . . . . ?
C009 C004 C008 C00H 99.24(12) . . . . ?
C009 C006 C00C C00G -176.61(12) . . . . ?
C009 C006 C00E C00K 177.31(12) . . . . ?
C00C C006 C009 C004 -34.24(17) . . . . ?
C00C C006 C009 C00B 139.46(13) . . . . ?
C00C C006 C00E C00K -1.31(19) . . . . ?
C00C C00G C00J C00K -0.3(2) . . . . ?
C00D C007 C008 C004 -106.84(13) . . . . ?
C00D C007 C008 C00A 139.85(12) . . . . ?
C00D C007 C008 C00H 21.09(17) . . . . ?
C00D C007 C00F C00O -0.7(2) . . . . ?
C00D C00M C00N C00O -0.5(2) . . . . ?
C00E C006 C009 C004 147.17(12) . . . . ?
C00E C006 C009 C00B -39.13(18) . . . . ?
C00E C006 C00C C00G 2.02(19) . . . . ?
C00F C007 C008 C004 71.40(15) . . . . ?
C00F C007 C008 C00A -41.91(15) . . . . ?
C00F C007 C008 C00H -160.67(12) . . . . ?
C00F C007 C00D C00M 0.2(2) . . . . ?
C00G C00J C00K C00E 1.0(2) . . . . ?
C00H C008 C00A O002 71.47(15) . . . . ?
C00H C008 C00A C00B -106.77(11) . . . . ?
C00M C00N C00O C00F 0.0(2) . . . . ?
