#------------------------------------------------------------------------------
#$Date: 2022-03-22 00:56:51 +0200 (Tue, 22 Mar 2022) $
#$Revision: 273875 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/98/7129884.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_7129884
loop_
_publ_author_name
'Han, Hua-Bin'
'Li, Chaoyang'
'Niu, Xin-Yue'
'Wang, Yuxia'
'Zhang, Wenjing'
'Wang, Qi-Lin'
_publ_section_title
;
 A combination of polarity reversal, Diels-Alder cycloaddition and
 skeletal remodeling to access pyridine fused nitrones
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC00155A
_journal_year                    2022
_chemical_formula_moiety         'C27 H18 I2 N2 O3, C H Cl3'
_chemical_formula_sum            'C28 H19 Cl3 I2 N2 O3'
_chemical_formula_weight         791.60
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-12-21
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2021-12-22 deposited with the CCDC.	2022-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                94.433(2)
_cell_angle_beta                 101.832(2)
_cell_angle_gamma                98.841(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8911(5)
_cell_length_b                   11.6189(5)
_cell_length_c                   12.7499(7)
_cell_measurement_reflns_used    4503
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      24.49
_cell_measurement_theta_min      2.29
_cell_volume                     1408.10(12)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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      150.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            34449
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.475
_diffrn_reflns_theta_min         2.136
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.552
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0752 before and 0.0648 after correction.
The Ratio of minimum to maximum transmission is 0.3913.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0389
_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)+(0.0289P)²+1.9891P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0900
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4348
_reflns_number_total             5812
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc00155a2.cif
_cod_data_source_block           mo_1220_7_0m
_cod_database_code               7129884
_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.
;
_shelx_estimated_absorpt_t_max   0.784
_shelx_estimated_absorpt_t_min   0.629
_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 O(H) groups
2.a Ternary CH refined with riding coordinates:
 C011(H011)
2.b Secondary CH2 refined with riding coordinates:
 C00U(H00A,H00B)
2.c Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00M(H00M), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00T(H00T), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z), C010(H010), C012(H012)
2.d Idealised tetrahedral OH refined as rotating group:
 O007(H007)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
I001 I 0.39083(4) 0.89888(3) 0.14483(3) 0.03857(11) Uani 1 1 d . . . . .
I002 I 0.48166(4) 0.81591(3) 0.60906(3) 0.03913(11) Uani 1 1 d . . . . .
Cl00 Cl 0.25463(19) 0.17077(13) 0.12944(12) 0.0541(4) Uani 1 1 d . . . . .
Cl1 Cl 0.24633(18) 0.09507(15) -0.09208(14) 0.0596(4) Uani 1 1 d . . . . .
Cl Cl 0.00432(18) 0.16994(17) -0.03393(16) 0.0661(5) Uani 1 1 d . . . . .
O006 O 0.8310(4) 0.5709(3) 0.4598(3) 0.0357(8) Uani 1 1 d . . . . .
O007 O 0.6204(4) 0.6174(3) 0.5185(3) 0.0346(8) Uani 1 1 d . . . . .
H007 H 0.700079 0.603596 0.514292 0.052 Uiso 1 1 calc R U . . .
O008 O 0.4646(4) 0.3749(3) 0.0365(3) 0.0360(8) Uani 1 1 d . . . . .
N009 N 0.7582(4) 0.5109(3) 0.3655(3) 0.0292(9) Uani 1 1 d . . . . .
N00A N 0.9194(4) 0.2619(3) 0.2990(3) 0.0325(9) Uani 1 1 d . . . . .
C00B C 0.5003(5) 0.7672(4) 0.4523(4) 0.0315(11) Uani 1 1 d . . . . .
C00C C 0.5835(5) 0.6422(4) 0.3289(4) 0.0296(11) Uani 1 1 d . . . . .
C00D C 0.9974(5) 0.0724(4) 0.3418(4) 0.0312(11) Uani 1 1 d . . . . .
C00E C 0.4659(5) 0.7978(4) 0.2668(4) 0.0323(11) Uani 1 1 d . . . . .
C00F C 0.5322(5) 0.7061(4) 0.2452(4) 0.0295(11) Uani 1 1 d . . . . .
H00F H 0.543263 0.686069 0.174102 0.035 Uiso 1 1 calc R U . . .
C00G C 0.6993(5) 0.3757(4) 0.2198(4) 0.0317(11) Uani 1 1 d . . . . .
C00H C 0.4703(5) 0.4314(4) 0.1237(4) 0.0305(11) Uani 1 1 d . . . . .
C00I C 0.5698(5) 0.6734(4) 0.4346(4) 0.0309(11) Uani 1 1 d . . . . .
C00J C 0.5989(5) 0.4515(4) 0.2091(4) 0.0297(11) Uani 1 1 d . . . . .
C00K C 0.3439(5) 0.4759(4) 0.1452(4) 0.0312(11) Uani 1 1 d . . . . .
C00L C 0.7945(5) 0.4126(4) 0.3184(4) 0.0293(11) Uani 1 1 d . . . . .
C00M C 1.0855(6) -0.0034(5) 0.3160(4) 0.0373(12) Uani 1 1 d . . . . .
H00M H 1.166865 0.026287 0.291238 0.045 Uiso 1 1 calc R U . . .
C00N C 0.6417(5) 0.5365(4) 0.3013(4) 0.0305(11) Uani 1 1 d . . . . .
C00O C 0.9040(5) 0.3571(4) 0.3596(4) 0.0316(11) Uani 1 1 d . . . . .
H00O H 0.965474 0.384585 0.427486 0.038 Uiso 1 1 calc R U . . .
C00P C 0.8793(6) 0.0273(5) 0.3777(4) 0.0357(12) Uani 1 1 d . . . . .
H00P H 0.819510 0.078331 0.396498 0.043 Uiso 1 1 calc R U . . .
C00Q C 0.8293(6) 0.2212(4) 0.2015(4) 0.0367(12) Uani 1 1 d . . . . .
H00Q H 0.843355 0.153129 0.161829 0.044 Uiso 1 1 calc R U . . .
C00R C 0.7205(6) 0.2750(4) 0.1598(4) 0.0338(12) Uani 1 1 d . . . . .
H00R H 0.660188 0.245589 0.091839 0.041 Uiso 1 1 calc R U . . .
C00S C 0.4474(5) 0.8283(4) 0.3694(4) 0.0336(12) Uani 1 1 d . . . . .
H00S H 0.398894 0.890507 0.382505 0.040 Uiso 1 1 calc R U . . .
C00T C 0.3067(6) 0.4698(4) 0.2449(5) 0.0385(13) Uani 1 1 d . . . . .
H00T H 0.361374 0.435244 0.300127 0.046 Uiso 1 1 calc R U . . .
C00U C 1.0404(5) 0.2024(4) 0.3381(5) 0.0370(12) Uani 1 1 d . . . . .
H00A H 1.089697 0.239362 0.411270 0.044 Uiso 1 1 calc R U . . .
H00B H 1.107043 0.214239 0.290040 0.044 Uiso 1 1 calc R U . . .
C00V C 0.2608(6) 0.5236(4) 0.0633(4) 0.0380(12) Uani 1 1 d . . . . .
H00V H 0.282724 0.524727 -0.005779 0.046 Uiso 1 1 calc R U . . .
C00W C 1.0547(6) -0.1210(5) 0.3264(5) 0.0415(13) Uani 1 1 d . . . . .
H00W H 1.115806 -0.171874 0.309634 0.050 Uiso 1 1 calc R U . . .
C00X C 0.9349(6) -0.1661(5) 0.3613(5) 0.0418(14) Uani 1 1 d . . . . .
H00X H 0.913374 -0.247465 0.367776 0.050 Uiso 1 1 calc R U . . .
C00Y C 0.1101(6) 0.5636(5) 0.1828(5) 0.0466(14) Uani 1 1 d . . . . .
H00Y H 0.030319 0.594035 0.195348 0.056 Uiso 1 1 calc R U . . .
C00Z C 0.1893(6) 0.5143(5) 0.2635(5) 0.0413(13) Uani 1 1 d . . . . .
H00Z H 0.164194 0.510553 0.331302 0.050 Uiso 1 1 calc R U . . .
C010 C 0.8474(6) -0.0908(5) 0.3864(4) 0.0396(13) Uani 1 1 d . . . . .
H010 H 0.765016 -0.120702 0.409841 0.048 Uiso 1 1 calc R U . . .
C011 C 0.1886(6) 0.1918(5) -0.0054(5) 0.0421(13) Uani 1 1 d . . . . .
H011 H 0.224938 0.274078 -0.016686 0.051 Uiso 1 1 calc R U . . .
C012 C 0.1457(6) 0.5693(5) 0.0837(5) 0.0473(15) Uani 1 1 d . . . . .
H012 H 0.091043 0.604650 0.029178 0.057 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 0.0033 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'
I I -0.4742 1.8119 '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
C00I O007 H007 109.5 . . ?
O006 N009 C00L 123.8(4) . . ?
O006 N009 C00N 126.8(4) . . ?
C00N N009 C00L 109.4(4) . . ?
C00O N00A C00Q 121.6(4) . . ?
C00O N00A C00U 118.5(4) . . ?
C00Q N00A C00U 119.8(4) . . ?
C00I C00B I002 118.5(4) . . ?
C00S C00B I002 120.0(4) . . ?
C00S C00B C00I 121.5(5) . . ?
C00F C00C C00I 120.3(4) . . ?
C00F C00C C00N 118.1(4) . . ?
C00I C00C C00N 121.4(4) . . ?
C00M C00D C00U 118.8(5) . . ?
C00P C00D C00M 119.0(5) . . ?
C00P C00D C00U 122.0(4) . . ?
C00F C00E I001 121.0(4) . . ?
C00F C00E C00S 121.5(4) . . ?
C00S C00E I001 117.5(3) . . ?
C00C C00F H00F 120.3 . . ?
C00E C00F C00C 119.3(5) . . ?
C00E C00F H00F 120.3 . . ?
C00L C00G C00J 107.3(4) . . ?
C00L C00G C00R 116.3(4) . . ?
C00R C00G C00J 136.3(5) . . ?
O008 C00H C00J 120.8(5) . . ?
O008 C00H C00K 120.0(5) . . ?
C00J C00H C00K 119.1(4) . . ?
O007 C00I C00B 119.0(4) . . ?
O007 C00I C00C 122.9(4) . . ?
C00B C00I C00C 118.1(4) . . ?
C00G C00J C00H 123.7(5) . . ?
C00G C00J C00N 106.2(4) . . ?
C00N C00J C00H 129.7(5) . . ?
C00T C00K C00H 121.3(4) . . ?
C00V C00K C00H 119.0(5) . . ?
C00V C00K C00T 119.7(5) . . ?
N009 C00L C00G 108.4(4) . . ?
C00O C00L N009 127.1(5) . . ?
C00O C00L C00G 124.4(5) . . ?
C00D C00M H00M 119.9 . . ?
C00W C00M C00D 120.2(5) . . ?
C00W C00M H00M 119.9 . . ?
N009 C00N C00C 121.1(5) . . ?
N009 C00N C00J 108.6(4) . . ?
C00J C00N C00C 130.2(4) . . ?
N00A C00O C00L 116.7(5) . . ?
N00A C00O H00O 121.6 . . ?
C00L C00O H00O 121.6 . . ?
C00D C00P H00P 119.6 . . ?
C010 C00P C00D 120.8(5) . . ?
C010 C00P H00P 119.6 . . ?
N00A C00Q H00Q 118.8 . . ?
C00R C00Q N00A 122.4(5) . . ?
C00R C00Q H00Q 118.8 . . ?
C00G C00R H00R 120.7 . . ?
C00Q C00R C00G 118.5(5) . . ?
C00Q C00R H00R 120.7 . . ?
C00B C00S C00E 119.2(4) . . ?
C00B C00S H00S 120.4 . . ?
C00E C00S H00S 120.4 . . ?
C00K C00T H00T 120.0 . . ?
C00Z C00T C00K 120.1(5) . . ?
C00Z C00T H00T 120.0 . . ?
N00A C00U C00D 113.1(4) . . ?
N00A C00U H00A 109.0 . . ?
N00A C00U H00B 109.0 . . ?
C00D C00U H00A 109.0 . . ?
C00D C00U H00B 109.0 . . ?
H00A C00U H00B 107.8 . . ?
C00K C00V H00V 120.3 . . ?
C012 C00V C00K 119.5(5) . . ?
C012 C00V H00V 120.3 . . ?
C00M C00W H00W 119.7 . . ?
C00M C00W C00X 120.6(5) . . ?
C00X C00W H00W 119.7 . . ?
C00W C00X H00X 120.4 . . ?
C010 C00X C00W 119.1(5) . . ?
C010 C00X H00X 120.4 . . ?
C00Z C00Y H00Y 119.7 . . ?
C00Z C00Y C012 120.6(5) . . ?
C012 C00Y H00Y 119.7 . . ?
C00T C00Z H00Z 120.2 . . ?
C00Y C00Z C00T 119.6(5) . . ?
C00Y C00Z H00Z 120.2 . . ?
C00P C010 C00X 120.4(5) . . ?
C00P C010 H010 119.8 . . ?
C00X C010 H010 119.8 . . ?
Cl00 C011 H011 108.8 . . ?
Cl1 C011 Cl00 109.8(3) . . ?
Cl1 C011 Cl 110.3(3) . . ?
Cl1 C011 H011 108.8 . . ?
Cl C011 Cl00 110.4(3) . . ?
Cl C011 H011 108.8 . . ?
C00V C012 H012 119.8 . . ?
C00Y C012 C00V 120.5(5) . . ?
C00Y C012 H012 119.8 . . ?
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
I001 C00E 2.104(5) . ?
I002 C00B 2.087(5) . ?
Cl00 C011 1.759(6) . ?
Cl1 C011 1.753(6) . ?
Cl C011 1.758(6) . ?
O006 N009 1.346(5) . ?
O007 H007 0.8400 . ?
O007 C00I 1.343(5) . ?
O008 C00H 1.232(6) . ?
N009 C00L 1.379(6) . ?
N009 C00N 1.357(6) . ?
N00A C00O 1.346(6) . ?
N00A C00Q 1.374(6) . ?
N00A C00U 1.490(6) . ?
C00B C00I 1.402(7) . ?
C00B C00S 1.378(7) . ?
C00C C00F 1.401(7) . ?
C00C C00I 1.407(7) . ?
C00C C00N 1.483(7) . ?
C00D C00M 1.397(7) . ?
C00D C00P 1.385(7) . ?
C00D C00U 1.512(7) . ?
C00E C00F 1.373(7) . ?
C00E C00S 1.384(7) . ?
C00F H00F 0.9500 . ?
C00G C00J 1.419(7) . ?
C00G C00L 1.400(7) . ?
C00G C00R 1.414(7) . ?
C00H C00J 1.470(7) . ?
C00H C00K 1.491(7) . ?
C00J C00N 1.422(7) . ?
C00K C00T 1.398(7) . ?
C00K C00V 1.397(7) . ?
C00L C00O 1.378(6) . ?
C00M H00M 0.9500 . ?
C00M C00W 1.376(7) . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00P C010 1.378(7) . ?
C00Q H00Q 0.9500 . ?
C00Q C00R 1.362(7) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00T C00Z 1.396(8) . ?
C00U H00A 0.9900 . ?
C00U H00B 0.9900 . ?
C00V H00V 0.9500 . ?
C00V C012 1.390(8) . ?
C00W H00W 0.9500 . ?
C00W C00X 1.393(8) . ?
C00X H00X 0.9500 . ?
C00X C010 1.386(8) . ?
C00Y H00Y 0.9500 . ?
C00Y C00Z 1.378(8) . ?
C00Y C012 1.383(8) . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C011 H011 1.0000 . ?
C012 H012 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
I001 C00E C00F C00C 178.7(4) . . . . ?
I001 C00E C00S C00B -177.3(4) . . . . ?
I002 C00B C00I O007 0.7(6) . . . . ?
I002 C00B C00I C00C -179.1(4) . . . . ?
I002 C00B C00S C00E 177.4(4) . . . . ?
O006 N009 C00L C00G -177.8(4) . . . . ?
O006 N009 C00L C00O 3.0(8) . . . . ?
O006 N009 C00N C00C 2.4(7) . . . . ?
O006 N009 C00N C00J 179.5(4) . . . . ?
O008 C00H C00J C00G -26.4(7) . . . . ?
O008 C00H C00J C00N 161.4(5) . . . . ?
O008 C00H C00K C00T 137.9(5) . . . . ?
O008 C00H C00K C00V -41.4(7) . . . . ?
N009 C00L C00O N00A 179.9(5) . . . . ?
N00A C00Q C00R C00G -0.6(8) . . . . ?
C00D C00M C00W C00X 0.8(9) . . . . ?
C00D C00P C010 C00X 1.2(8) . . . . ?
C00F C00C C00I O007 -178.1(5) . . . . ?
C00F C00C C00I C00B 1.8(7) . . . . ?
C00F C00C C00N N009 140.3(5) . . . . ?
C00F C00C C00N C00J -36.1(8) . . . . ?
C00F C00E C00S C00B 1.8(8) . . . . ?
C00G C00J C00N N009 -2.1(5) . . . . ?
C00G C00J C00N C00C 174.6(5) . . . . ?
C00G C00L C00O N00A 0.8(7) . . . . ?
C00H C00J C00N N009 171.1(5) . . . . ?
C00H C00J C00N C00C -12.2(9) . . . . ?
C00H C00K C00T C00Z 178.8(5) . . . . ?
C00H C00K C00V C012 -177.7(5) . . . . ?
C00I C00B C00S C00E -1.4(8) . . . . ?
C00I C00C C00F C00E -1.3(7) . . . . ?
C00I C00C C00N N009 -44.5(7) . . . . ?
C00I C00C C00N C00J 139.2(5) . . . . ?
C00J C00G C00L N009 -2.4(5) . . . . ?
C00J C00G C00L C00O 176.9(5) . . . . ?
C00J C00G C00R C00Q -176.1(6) . . . . ?
C00J C00H C00K C00T -39.6(7) . . . . ?
C00J C00H C00K C00V 141.1(5) . . . . ?
C00K C00H C00J C00G 151.1(5) . . . . ?
C00K C00H C00J C00N -21.1(7) . . . . ?
C00K C00T C00Z C00Y 0.4(8) . . . . ?
C00K C00V C012 C00Y -2.6(9) . . . . ?
C00L N009 C00N C00C -176.4(4) . . . . ?
C00L N009 C00N C00J 0.6(5) . . . . ?
C00L C00G C00J C00H -171.0(4) . . . . ?
C00L C00G C00J C00N 2.7(5) . . . . ?
C00L C00G C00R C00Q 0.5(7) . . . . ?
C00M C00D C00P C010 -1.0(8) . . . . ?
C00M C00D C00U N00A 144.0(5) . . . . ?
C00M C00W C00X C010 -0.6(9) . . . . ?
C00N N009 C00L C00G 1.1(5) . . . . ?
C00N N009 C00L C00O -178.1(5) . . . . ?
C00N C00C C00F C00E 174.0(5) . . . . ?
C00N C00C C00I O007 6.8(8) . . . . ?
C00N C00C C00I C00B -173.4(5) . . . . ?
C00O N00A C00Q C00R 0.8(8) . . . . ?
C00O N00A C00U C00D 127.3(5) . . . . ?
C00P C00D C00M C00W -0.1(8) . . . . ?
C00P C00D C00U N00A -41.0(7) . . . . ?
C00Q N00A C00O C00L -0.9(7) . . . . ?
C00Q N00A C00U C00D -54.7(6) . . . . ?
C00R C00G C00J C00H 5.8(9) . . . . ?
C00R C00G C00J C00N 179.5(6) . . . . ?
C00R C00G C00L N009 -179.9(4) . . . . ?
C00R C00G C00L C00O -0.7(7) . . . . ?
C00S C00B C00I O007 179.4(5) . . . . ?
C00S C00B C00I C00C -0.4(7) . . . . ?
C00S C00E C00F C00C -0.5(8) . . . . ?
C00T C00K C00V C012 3.0(8) . . . . ?
C00U N00A C00O C00L 177.2(4) . . . . ?
C00U N00A C00Q C00R -177.2(5) . . . . ?
C00U C00D C00M C00W 175.1(5) . . . . ?
C00U C00D C00P C010 -176.0(5) . . . . ?
C00V C00K C00T C00Z -1.9(8) . . . . ?
C00W C00X C010 C00P -0.4(8) . . . . ?
C00Z C00Y C012 C00V 1.0(9) . . . . ?
C012 C00Y C00Z C00T 0.1(9) . . . . ?
