#------------------------------------------------------------------------------
#$Date: 2020-05-01 01:42:52 +0300 (Fri, 01 May 2020) $
#$Revision: 251338 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/04/7240432.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_7240432
loop_
_publ_author_name
'Shi, Zhi-Ping'
'Ren, Guo-Bin'
'Qi, Ming-Hui'
'Li, Zhong'
'Xu, Xiaoyong'
_publ_section_title
;
 Design, screening, and properties of novel solvates of azoxystrobin based
 on isomorphism
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00204F
_journal_year                    2020
_chemical_formula_sum            'C23 H18 Cl3 N3 O5'
_chemical_formula_weight         522.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2019-09-06 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 123.587(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.1704(17)
_cell_length_b                   7.7664(4)
_cell_length_c                   24.4219(14)
_cell_measurement_reflns_used    3969
_cell_measurement_temperature    200.(2)
_cell_measurement_theta_max      66.4446
_cell_measurement_theta_min      3.5170
_cell_volume                     4767.0(5)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_av_unetI/netI     0.0764
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            14714
_diffrn_reflns_theta_full        63.68
_diffrn_reflns_theta_max         63.68
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    3.833
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.308
_refine_ls_extinction_coef       0.00028(5)
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         3888
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1379
_refine_ls_R_factor_gt           0.0805
_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)+(0.0707P)²+14.4042P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1841
_refine_ls_wR_factor_ref         0.2213
_reflns_number_gt                2147
_reflns_number_total             3888
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00204f2.cif
_cod_data_source_block           SC198_MJZ_4_17
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7240432
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.5951(4) 0.6229(17) 0.3256(5) 0.084(3) Uani d U P D 0.674(15) A 1
H H1 0.573272 0.723208 0.323112 0.101 Uiso calc U P R 0.674(15) A 1
Cl Cl1 0.5677(4) 0.5470(14) 0.2475(4) 0.124(3) Uani d U P D 0.674(15) A 1
Cl Cl2 0.6594(2) 0.6956(8) 0.3588(3) 0.0942(15) Uani d U P D 0.674(15) A 1
Cl Cl3 0.5940(2) 0.4700(12) 0.3765(4) 0.121(2) Uani d U P D 0.674(15) A 1
C C1A 0.5837(9) 0.588(3) 0.3236(9) 0.093(5) Uani d U P D 0.326(15) A 2
H H1A 0.560322 0.665493 0.32978 0.111 Uiso calc U P R 0.326(15) A 2
Cl Cl1A 0.5621(7) 0.5910(17) 0.2416(7) 0.074(3) Uani d U P D 0.326(15) A 2
Cl Cl2A 0.6490(7) 0.655(2) 0.3755(9) 0.157(6) Uani d U P D 0.326(15) A 2
Cl Cl3A 0.5776(6) 0.379(2) 0.3443(9) 0.120(4) Uani d U P D 0.326(15) A 2
C C6 0.7989(17) 0.264(4) 0.6114(17) 0.090(9) Uani d U P D 0.63(8) B 1
H H6A 0.781035 0.197023 0.57058 0.135 Uiso calc U P R 0.63(8) B 1
H H6B 0.814762 0.185122 0.649081 0.135 Uiso calc U P R 0.63(8) B 1
H H6C 0.826806 0.335013 0.614089 0.135 Uiso calc U P R 0.63(8) B 1
C C6A 0.783(3) 0.231(5) 0.598(2) 0.094(14) Uani d U P D 0.37(8) B 2
H H6AA 0.769132 0.122519 0.603066 0.142 Uiso calc U P R 0.37(8) B 2
H H6AB 0.821975 0.232958 0.629025 0.142 Uiso calc U P R 0.37(8) B 2
H H6AC 0.774162 0.241039 0.55315 0.142 Uiso calc U P R 0.37(8) B 2
O O004 0.63080(14) 0.4143(5) 0.56857(18) 0.0541(10) Uani d . . . 1.0 . .
O O1 0.75994(19) 0.3749(6) 0.6123(2) 0.0745(14) Uani d . . D 1.0 . .
O O005 0.51463(15) 0.8790(5) 0.45135(19) 0.0598(11) Uani d . . . 1.0 . .
C C5 0.7424(2) 0.5059(8) 0.5704(3) 0.0586(15) Uani d . . D 1.0 . .
O O006 0.67497(16) 0.9079(6) 0.5571(2) 0.0635(11) Uani d . . . 1.0 . .
O O007 0.75062(18) 0.5139(6) 0.5266(2) 0.0683(12) Uani d . . . 1.0 . .
N N00A 0.55180(18) 0.3698(6) 0.4745(2) 0.0529(12) Uani d . . . 1.0 . .
N N00U 0.5490(3) 0.9816(9) 0.3397(4) 0.095(2) Uani d . . . 1.0 . .
N N009 0.49137(17) 0.5991(6) 0.4134(2) 0.0535(12) Uani d . . . 1.0 . .
C C00B 0.5847(2) 0.4859(8) 0.5188(3) 0.0510(14) Uani d . . . 1.0 . .
C C00C 0.7042(2) 0.6058(7) 0.6358(3) 0.0512(13) Uani d . . . 1.0 . .
C C00D 0.5256(2) 0.7064(7) 0.4591(3) 0.0513(13) Uani d . . . 1.0 . .
C C00E 0.6522(2) 0.4878(8) 0.6749(3) 0.0553(14) Uani d . . . 1.0 . .
H H00E 0.622708 0.421171 0.666868 0.066 Uiso calc U . R 1.0 . .
C C00F 0.5740(2) 0.6592(7) 0.5148(3) 0.0522(14) Uani d . . . 1.0 . .
H H00F 0.597674 0.739532 0.547264 0.063 Uiso calc U . R 1.0 . .
C C00G 0.4654(2) 0.9291(8) 0.3953(3) 0.0559(15) Uani d . . . 1.0 . .
C C00H 0.7366(2) 0.6845(8) 0.6973(3) 0.0550(14) Uani d . . . 1.0 . .
H H00H 0.765521 0.753955 0.70532 0.066 Uiso calc U . R 1.0 . .
C C00I 0.7132(2) 0.6325(8) 0.5830(3) 0.0541(14) Uani d . . . 1.0 . .
C C00J 0.6626(2) 0.5079(7) 0.6274(3) 0.0522(14) Uani d . . . 1.0 . .
C C00K 0.4645(2) 0.9844(8) 0.3407(3) 0.0597(15) Uani d . . . 1.0 . .
C C00L 0.6995(2) 0.7791(8) 0.5475(3) 0.0563(14) Uani d . . . 1.0 . .
H H00L 0.707501 0.791136 0.515147 0.068 Uiso calc U . R 1.0 . .
C C00M 0.5068(2) 0.4344(8) 0.4252(3) 0.0562(14) Uani d . . . 1.0 . .
H H00M 0.482183 0.35346 0.393888 0.067 Uiso calc U . R 1.0 . .
C C00N 0.4211(2) 0.9328(8) 0.3977(3) 0.0604(15) Uani d . . . 1.0 . .
H H00N 0.422915 0.900039 0.436357 0.072 Uiso calc U . R 1.0 . .
C C00P 0.3735(2) 0.9858(8) 0.3419(3) 0.0642(16) Uani d . . . 1.0 . .
H H00P 0.342145 0.988094 0.342269 0.077 Uiso calc U . R 1.0 . .
C C00Q 0.7276(2) 0.6639(8) 0.7463(3) 0.0624(16) Uani d . . . 1.0 . .
H H00Q 0.750538 0.716987 0.787868 0.075 Uiso calc U . R 1.0 . .
C C00R 0.6855(2) 0.5665(8) 0.7347(3) 0.0615(16) Uani d . . . 1.0 . .
H H00R 0.679159 0.553074 0.76845 0.074 Uiso calc U . R 1.0 . .
C C00S 0.5118(3) 0.9803(10) 0.3399(3) 0.0715(18) Uani d . . . 1.0 . .
C C00T 0.3709(3) 1.0350(8) 0.2862(3) 0.0691(18) Uani d . . . 1.0 . .
H H00T 0.337717 1.068915 0.248275 0.083 Uiso calc U . R 1.0 . .
C C00V 0.4156(3) 1.0357(9) 0.2849(3) 0.0707(19) Uani d . . . 1.0 . .
H H00V 0.413621 1.070792 0.246365 0.085 Uiso calc U . R 1.0 . .
C C00W 0.6555(3) 1.0460(9) 0.5098(4) 0.079(2) Uani d . . . 1.0 . .
H H00A 0.672381 1.039385 0.485178 0.118 Uiso calc U . R 1.0 . .
H H00B 0.664164 1.156788 0.532747 0.118 Uiso calc U . R 1.0 . .
H H00C 0.616877 1.035775 0.479339 0.118 Uiso calc U . R 1.0 . .
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'
Cl Cl 0.3639 0.7018 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 C1 Cl3 . . 112.0(8) ?
Cl1 C1 Cl2 . . 111.0(8) ?
Cl3 C1 Cl2 . . 110.4(6) ?
Cl1 C1 H1 . . 107.7 ?
Cl3 C1 H1 . . 107.7 ?
Cl2 C1 H1 . . 107.7 ?
Cl1A C1A Cl2A . . 113.0(14) ?
Cl1A C1A Cl3A . . 108.4(12) ?
Cl2A C1A Cl3A . . 109.2(12) ?
Cl1A C1A H1A . . 108.7 ?
Cl2A C1A H1A . . 108.7 ?
Cl3A C1A H1A . . 108.7 ?
O1 C6 H6A . . 109.5 ?
O1 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
O1 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
O1 C6A H6AA . . 109.5 ?
O1 C6A H6AB . . 109.5 ?
H6AA C6A H6AB . . 109.5 ?
O1 C6A H6AC . . 109.5 ?
H6AA C6A H6AC . . 109.5 ?
H6AB C6A H6AC . . 109.5 ?
C00B O004 C00J . . 118.8(4) ?
C5 O1 C6A . . 116.3(14) ?
C5 O1 C6 . . 114.8(9) ?
C00D O005 C00G . . 116.7(4) ?
O007 C5 O1 . . 121.7(6) ?
O007 C5 C00I . . 125.9(6) ?
O1 C5 C00I . . 112.4(5) ?
C00L O006 C00W . . 115.8(5) ?
C00M N00A C00B . . 114.3(5) ?
C00D N009 C00M . . 114.0(5) ?
N00A C00B O004 . . 112.4(5) ?
N00A C00B C00F . . 124.3(5) ?
O004 C00B C00F . . 123.2(5) ?
C00J C00C C00H . . 115.9(6) ?
C00J C00C C00I . . 122.6(5) ?
C00H C00C C00I . . 121.4(5) ?
N009 C00D O005 . . 119.1(5) ?
N009 C00D C00F . . 124.9(5) ?
O005 C00D C00F . . 116.0(5) ?
C00J C00E C00R . . 118.2(6) ?
C00J C00E H00E . . 120.9 ?
C00R C00E H00E . . 120.9 ?
C00B C00F C00D . . 114.1(5) ?
C00B C00F H00F . . 123.0 ?
C00D C00F H00F . . 123.0 ?
C00N C00G C00K . . 122.3(5) ?
C00N C00G O005 . . 119.6(6) ?
C00K C00G O005 . . 118.0(6) ?
C00Q C00H C00C . . 121.8(6) ?
C00Q C00H H00H . . 119.1 ?
C00C C00H H00H . . 119.1 ?
C00L C00I C5 . . 115.9(6) ?
C00L C00I C00C . . 122.9(6) ?
C5 C00I C00C . . 121.0(5) ?
C00E C00J C00C . . 123.5(5) ?
C00E C00J O004 . . 117.3(5) ?
C00C C00J O004 . . 119.0(5) ?
C00G C00K C00V . . 118.2(6) ?
C00G C00K C00S . . 121.0(6) ?
C00V C00K C00S . . 120.7(6) ?
O006 C00L C00I . . 121.3(6) ?
O006 C00L H00L . . 119.3 ?
C00I C00L H00L . . 119.3 ?
N00A C00M N009 . . 128.4(5) ?
N00A C00M H00M . . 115.8 ?
N009 C00M H00M . . 115.8 ?
C00G C00N C00P . . 118.0(6) ?
C00G C00N H00N . . 121.0 ?
C00P C00N H00N . . 121.0 ?
C00T C00P C00N . . 121.1(6) ?
C00T C00P H00P . . 119.5 ?
C00N C00P H00P . . 119.5 ?
C00R C00Q C00H . . 119.5(6) ?
C00R C00Q H00Q . . 120.3 ?
C00H C00Q H00Q . . 120.3 ?
C00Q C00R C00E . . 121.1(6) ?
C00Q C00R H00R . . 119.5 ?
C00E C00R H00R . . 119.5 ?
N00U C00S C00K . . 178.2(9) ?
C00V C00T C00P . . 120.5(6) ?
C00V C00T H00T . . 119.8 ?
C00P C00T H00T . . 119.8 ?
C00T C00V C00K . . 119.9(6) ?
C00T C00V H00V . . 120.1 ?
C00K C00V H00V . . 120.1 ?
O006 C00W H00A . . 109.5 ?
O006 C00W H00B . . 109.5 ?
H00A C00W H00B . . 109.5 ?
O006 C00W H00C . . 109.5 ?
H00A C00W H00C . . 109.5 ?
H00B C00W H00C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 Cl1 . 1.710(10) ?
C1 Cl3 . 1.733(10) ?
C1 Cl2 . 1.733(9) ?
C1 H1 . 1.0 ?
C1A Cl1A . 1.730(14) ?
C1A Cl2A . 1.730(14) ?
C1A Cl3A . 1.736(14) ?
C1A H1A . 1.0 ?
C6 O1 . 1.467(13) ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C6A O1 . 1.458(16) ?
C6A H6AA . 0.98 ?
C6A H6AB . 0.98 ?
C6A H6AC . 0.98 ?
O004 C00B . 1.361(6) ?
O004 C00J . 1.410(6) ?
O1 C5 . 1.328(7) ?
O005 C00D . 1.369(7) ?
O005 C00G . 1.408(6) ?
C5 O007 . 1.225(7) ?
C5 C00I . 1.463(8) ?
O006 C00L . 1.340(7) ?
O006 C00W . 1.442(8) ?
N00A C00M . 1.318(7) ?
N00A C00B . 1.334(7) ?
N00U C00S . 1.126(9) ?
N009 C00D . 1.316(7) ?
N009 C00M . 1.337(7) ?
C00B C00F . 1.375(8) ?
C00C C00J . 1.383(8) ?
C00C C00H . 1.399(7) ?
C00C C00I . 1.471(8) ?
C00D C00F . 1.384(7) ?
C00E C00J . 1.369(8) ?
C00E C00R . 1.375(8) ?
C00E H00E . 0.95 ?
C00F H00F . 0.95 ?
C00G C00N . 1.371(8) ?
C00G C00K . 1.386(9) ?
C00H C00Q . 1.374(9) ?
C00H H00H . 0.95 ?
C00I C00L . 1.350(8) ?
C00K C00V . 1.402(8) ?
C00K C00S . 1.438(9) ?
C00L H00L . 0.95 ?
C00M H00M . 0.95 ?
C00N C00P . 1.387(8) ?
C00N H00N . 0.95 ?
C00P C00T . 1.372(9) ?
C00P H00P . 0.95 ?
C00Q C00R . 1.368(9) ?
C00Q H00Q . 0.95 ?
C00R H00R . 0.95 ?
C00T C00V . 1.369(9) ?
C00T H00T . 0.95 ?
C00V H00V . 0.95 ?
C00W H00A . 0.98 ?
C00W H00B . 0.98 ?
C00W H00C . 0.98 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6A O1 C5 O007 . . . . -8.(4) ?
C6 O1 C5 O007 . . . . 13.(2) ?
C6A O1 C5 C00I . . . . 172.(4) ?
C6 O1 C5 C00I . . . . -167.(2) ?
C00M N00A C00B O004 . . . . -179.4(5) ?
C00M N00A C00B C00F . . . . -0.3(9) ?
C00J O004 C00B N00A . . . . -162.5(5) ?
C00J O004 C00B C00F . . . . 18.4(8) ?
C00M N009 C00D O005 . . . . 178.1(5) ?
C00M N009 C00D C00F . . . . 0.9(9) ?
C00G O005 C00D N009 . . . . 3.0(8) ?
C00G O005 C00D C00F . . . . -179.5(5) ?
N00A C00B C00F C00D . . . . -1.1(9) ?
O004 C00B C00F C00D . . . . 177.9(5) ?
N009 C00D C00F C00B . . . . 0.8(9) ?
O005 C00D C00F C00B . . . . -176.6(5) ?
C00D O005 C00G C00N . . . . 87.0(7) ?
C00D O005 C00G C00K . . . . -97.4(7) ?
C00J C00C C00H C00Q . . . . 0.6(8) ?
C00I C00C C00H C00Q . . . . 178.3(6) ?
O007 C5 C00I C00L . . . . -7.7(9) ?
O1 C5 C00I C00L . . . . 172.4(5) ?
O007 C5 C00I C00C . . . . 177.9(6) ?
O1 C5 C00I C00C . . . . -2.0(8) ?
C00J C00C C00I C00L . . . . 101.9(7) ?
C00H C00C C00I C00L . . . . -75.6(7) ?
C00J C00C C00I C5 . . . . -84.1(7) ?
C00H C00C C00I C5 . . . . 98.4(7) ?
C00R C00E C00J C00C . . . . -1.3(9) ?
C00R C00E C00J O004 . . . . 174.6(5) ?
C00H C00C C00J C00E . . . . 0.6(8) ?
C00I C00C C00J C00E . . . . -177.0(5) ?
C00H C00C C00J O004 . . . . -175.2(5) ?
C00I C00C C00J O004 . . . . 7.2(8) ?
C00B O004 C00J C00E . . . . 88.6(7) ?
C00B O004 C00J C00C . . . . -95.3(6) ?
C00N C00G C00K C00V . . . . -4.0(10) ?
O005 C00G C00K C00V . . . . -179.5(5) ?
C00N C00G C00K C00S . . . . 179.4(6) ?
O005 C00G C00K C00S . . . . 3.9(9) ?
C00W O006 C00L C00I . . . . -171.1(6) ?
C5 C00I C00L O006 . . . . -176.7(5) ?
C00C C00I C00L O006 . . . . -2.5(9) ?
C00B N00A C00M N009 . . . . 2.4(10) ?
C00D N009 C00M N00A . . . . -2.7(10) ?
C00K C00G C00N C00P . . . . 3.4(10) ?
O005 C00G C00N C00P . . . . 178.8(5) ?
C00G C00N C00P C00T . . . . -0.7(10) ?
C00C C00H C00Q C00R . . . . -1.1(9) ?
C00H C00Q C00R C00E . . . . 0.5(9) ?
C00J C00E C00R C00Q . . . . 0.7(9) ?
C00N C00P C00T C00V . . . . -1.2(11) ?
C00P C00T C00V C00K . . . . 0.5(11) ?
C00G C00K C00V C00T . . . . 1.9(10) ?
C00S C00K C00V C00T . . . . 178.6(7) ?
