#------------------------------------------------------------------------------
#$Date: 2021-09-30 04:45:36 +0300 (Thu, 30 Sep 2021) $
#$Revision: 269396 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/36/7243642.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_7243642
loop_
_publ_author_name
'Luo, Xiai'
'Zhao, Yu'
'Tao, Susu'
'Yang, Zhong-Tao'
'Luo, Hui'
'Yang, Weiguang'
_publ_section_title
;
 A simple and efficient copper-catalyzed three-component reaction to
 synthesize (Z)-1,2-dihydro-2-iminoquinolines
;
_journal_issue                   50
_journal_name_full               'RSC Advances'
_journal_page_first              31152
_journal_page_last               31158
_journal_paper_doi               10.1039/D1RA06330H
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C19 H18 N2 O3 S'
_chemical_formula_sum            'C19 H18 N2 O3 S'
_chemical_formula_weight         354.41
_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             2021-04-17
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-06-25 deposited with the CCDC.	2021-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                104.844(2)
_cell_angle_beta                 98.140(2)
_cell_angle_gamma                92.385(2)
_cell_formula_units_Z            6
_cell_length_a                   7.7587(5)
_cell_length_b                   18.0168(12)
_cell_length_c                   19.7560(13)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      26.51
_cell_measurement_theta_min      2.98
_cell_volume                     2633.8(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42101
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.925
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1259 before and 0.0584 after correction.
The Ratio of minimum to maximum transmission is 0.9264.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_description       block
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.488
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.065
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         9293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0500
_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)+(0.0549P)²+0.9095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1243
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6099
_reflns_number_total             9293
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra06330h2.cif
_cod_data_source_block           12345
_cod_database_code               7243642
_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   0.987
_shelx_estimated_absorpt_t_min   0.907
_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 Aromatic/amide H refined with riding coordinates:
 N00A(H00A), N2(H2), N00F(H00F), C00P(H00P), C00T(H00T), C00X(H00X), C4(H4),
 C00Z(H00Z), C010(H010), C013(H013), C015(H015), C016(H016), C019(H019), C3(H3),
  C7(H7), C6(H6), C01H(H01k), C01J(H01J), C16(H16), C01L(H01L), C01N(H01N),
 C17(H17), C18(H18), C01T(H01T), C01Z(H01Z), C021(H021), C023(H023)
2.b Idealised Me refined as rotating group:
 C018(H01d,H01e,H01f), C01G(H01g,H01h,H01i), C8(H8a,H8b,H8c), C10(H10a,H10b,
 H10c), C1(H1a,H1b,H1c), C01X(H01a,H01b,H01c), C01Y(H01m,H01o,H01p), C020(H02a,
 H02b,H02c), C022(H02d,H02e,H02f)
;
_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
S1 S 0.35823(8) 0.59963(4) 0.78241(3) 0.03013(17) Uani 1 1 d . . . . .
S02 S -0.26178(8) 0.76719(4) 0.91036(3) 0.03221(18) Uani 1 1 d . . . . .
S03 S -0.19041(8) 0.92397(4) 0.42954(3) 0.03272(18) Uani 1 1 d . . . . .
O3 O 0.3351(2) 0.65870(9) 0.84501(8) 0.0367(4) Uani 1 1 d . . . . .
O2 O 0.4766(2) 0.54340(10) 0.79325(9) 0.0395(5) Uani 1 1 d . . . . .
O006 O -0.2149(2) 0.99802(9) 0.47543(9) 0.0401(5) Uani 1 1 d . . . . .
O007 O -0.2433(2) 0.70451(10) 0.85033(9) 0.0408(5) Uani 1 1 d . . . . .
O008 O -0.0847(2) 0.92404(10) 0.37541(9) 0.0427(5) Uani 1 1 d . . . . .
O009 O -0.3743(2) 0.82472(10) 0.89726(10) 0.0446(5) Uani 1 1 d . . . . .
N00A N -0.1701(3) 0.92951(12) 0.58641(10) 0.0344(5) Uani 1 1 d . . . . .
H00A H -0.172060 0.972410 0.574882 0.041 Uiso 1 1 calc R U . . .
N00B N -0.1191(3) 0.86351(11) 0.47130(10) 0.0318(5) Uani 1 1 d . . . . .
N00C N -0.3164(3) 0.74080(12) 0.97595(11) 0.0354(5) Uani 1 1 d . . . . .
N1 N 0.4116(3) 0.63210(12) 0.71971(10) 0.0323(5) Uani 1 1 d . . . . .
N2 N 0.3435(3) 0.76085(12) 0.76389(11) 0.0373(5) Uani 1 1 d . . . . .
H2 H 0.345234 0.753714 0.805380 0.045 Uiso 1 1 calc R U . . .
N00F N -0.2812(3) 0.60688(12) 0.93708(12) 0.0424(6) Uani 1 1 d . . . . .
H00F H -0.285622 0.609747 0.894085 0.051 Uiso 1 1 calc R U . . .
O00G O 0.0178(3) 0.69222(13) 0.50069(12) 0.0726(7) Uani 1 1 d . . . . .
O1 O 0.5230(3) 0.64439(15) 0.55327(12) 0.0839(8) Uani 1 1 d . . . . .
C00I C -0.0520(3) 0.81319(14) 0.94731(13) 0.0311(6) Uani 1 1 d . . . . .
C00J C -0.1954(3) 0.93016(14) 0.65440(13) 0.0330(6) Uani 1 1 d . . . . .
C11 C 0.3747(3) 0.70134(15) 0.71185(13) 0.0306(6) Uani 1 1 d . . . . .
C00L C -0.3994(3) 0.87969(14) 0.38840(13) 0.0313(6) Uani 1 1 d . . . . .
C00M C -0.1426(3) 0.86612(14) 0.53713(13) 0.0297(6) Uani 1 1 d . . . . .
C00N C -0.1829(3) 0.86198(14) 0.67592(13) 0.0330(6) Uani 1 1 d . . . . .
C00O C -0.1312(3) 0.79584(14) 0.55849(13) 0.0310(6) Uani 1 1 d . . . . .
C00P C 0.0938(3) 0.77235(15) 0.93908(14) 0.0373(7) Uani 1 1 d . . . . .
H00P H 0.083012 0.722119 0.910370 0.045 Uiso 1 1 calc R U . . .
C5 C 0.1518(3) 0.55086(14) 0.74424(12) 0.0286(6) Uani 1 1 d . . . . .
C00R C -0.2923(3) 0.67201(16) 0.98716(14) 0.0366(6) Uani 1 1 d . . . . .
C00S C -0.1440(3) 0.79339(14) 0.62612(13) 0.0331(6) Uani 1 1 d . . . . .
C00T C -0.5363(3) 0.88925(15) 0.42698(14) 0.0370(6) Uani 1 1 d . . . . .
H00T H -0.520997 0.923263 0.471976 0.044 Uiso 1 1 calc R U . . .
C12 C 0.3757(3) 0.71449(16) 0.64277(14) 0.0368(6) Uani 1 1 d . . . . .
C00V C -0.1142(4) 0.72571(15) 0.49995(14) 0.0382(7) Uani 1 1 d . . . . .
C15 C 0.3089(3) 0.83281(15) 0.75570(14) 0.0378(7) Uani 1 1 d . . . . .
C00X C -0.6949(4) 0.84828(16) 0.39855(14) 0.0409(7) Uani 1 1 d . . . . .
H00X H -0.786090 0.854628 0.424901 0.049 Uiso 1 1 calc R U . . .
C4 C 0.1399(4) 0.47932(15) 0.69658(15) 0.0434(7) Uani 1 1 d . . . . .
H4 H 0.240537 0.454940 0.687225 0.052 Uiso 1 1 calc R U . . .
C00Z C 0.2560(4) 0.80671(16) 0.97386(14) 0.0427(7) Uani 1 1 d . . . . .
H00Z H 0.353907 0.778997 0.968392 0.051 Uiso 1 1 calc R U . . .
C010 C -0.0345(4) 0.88746(16) 0.98993(16) 0.0487(8) Uani 1 1 d . . . . .
H010 H -0.132397 0.915133 0.995488 0.058 Uiso 1 1 calc R U . . .
C13 C 0.3528(3) 0.78599(17) 0.63240(14) 0.0409(7) Uani 1 1 d . . . . .
C14 C 0.3148(3) 0.84717(16) 0.68965(15) 0.0403(7) Uani 1 1 d . . . . .
C013 C -0.4239(4) 0.83099(17) 0.32093(14) 0.0487(8) Uani 1 1 d . . . . .
H013 H -0.333298 0.825189 0.294308 0.058 Uiso 1 1 calc R U . . .
C014 C -0.7214(4) 0.79799(17) 0.33172(16) 0.0463(7) Uani 1 1 d . . . . .
C015 C -0.2141(4) 0.86492(17) 0.74492(14) 0.0442(7) Uani 1 1 d . . . . .
H015 H -0.207393 0.820659 0.760845 0.053 Uiso 1 1 calc R U . . .
C016 C -0.2332(4) 0.99820(16) 0.70000(14) 0.0475(8) Uani 1 1 d . . . . .
H016 H -0.238506 1.043245 0.685300 0.057 Uiso 1 1 calc R U . . .
C2 C -0.1726(4) 0.47903(18) 0.67631(15) 0.0465(7) Uani 1 1 d . . . . .
C018 C -0.1227(4) 0.72073(15) 0.64988(15) 0.0467(7) Uani 1 1 d . . . . .
H01D H -0.022126 0.728294 0.686049 0.070 Uiso 1 1 calc R U . . .
H01E H -0.107568 0.679132 0.610234 0.070 Uiso 1 1 calc R U . . .
H01F H -0.224879 0.708490 0.668491 0.070 Uiso 1 1 calc R U . . .
C019 C 0.1273(4) 0.92073(17) 1.02424(16) 0.0534(8) Uani 1 1 d . . . . .
H019 H 0.137370 0.970801 1.053253 0.064 Uiso 1 1 calc R U . . .
C01A C 0.2758(4) 0.88133(17) 1.01656(14) 0.0441(7) Uani 1 1 d . . . . .
C01B C -0.2830(4) 0.66620(17) 1.05851(15) 0.0485(8) Uani 1 1 d . . . . .
C3 C -0.0210(4) 0.44417(17) 0.66299(15) 0.0501(8) Uani 1 1 d . . . . .
H3 H -0.028122 0.396037 0.630676 0.060 Uiso 1 1 calc R U . . .
C7 C -0.1580(4) 0.55088(17) 0.72407(15) 0.0480(8) Uani 1 1 d . . . . .
H7 H -0.258559 0.575295 0.733572 0.058 Uiso 1 1 calc R U . . .
C9 C 0.3991(4) 0.64510(18) 0.58437(15) 0.0478(8) Uani 1 1 d . . . . .
C6 C 0.0013(3) 0.58666(15) 0.75755(14) 0.0397(7) Uani 1 1 d . . . . .
H6 H 0.008639 0.635137 0.789316 0.048 Uiso 1 1 calc R U . . .
C01G C -0.2662(4) 0.69740(16) 0.44282(15) 0.0476(8) Uani 1 1 d . . . . .
H01G H -0.322212 0.651560 0.448946 0.071 Uiso 1 1 calc R U . . .
H01H H -0.227096 0.686038 0.397572 0.071 Uiso 1 1 calc R U . . .
H01I H -0.347718 0.736292 0.444995 0.071 Uiso 1 1 calc R U . . .
C01H C -0.2540(4) 0.93131(18) 0.78893(15) 0.0519(8) Uani 1 1 d . . . . .
H01K H -0.275802 0.931753 0.834122 0.062 Uiso 1 1 calc R U . . .
C01I C -0.2633(4) 0.53542(17) 0.94998(17) 0.0494(8) Uani 1 1 d . . . . .
C01J C 0.2788(4) 0.92147(18) 0.68341(19) 0.0550(9) Uani 1 1 d . . . . .
H01J H 0.282127 0.933202 0.640407 0.066 Uiso 1 1 calc R U . . .
C16 C 0.2694(4) 0.88956(16) 0.81292(16) 0.0489(8) Uani 1 1 d . . . . .
H16 H 0.267240 0.879203 0.856569 0.059 Uiso 1 1 calc R U . . .
C01L C -0.2623(4) 0.99804(18) 0.76666(15) 0.0552(8) Uani 1 1 d . . . . .
H01L H -0.287961 1.043267 0.797312 0.066 Uiso 1 1 calc R U . . .
C8 C 0.2630(4) 0.57908(17) 0.56322(16) 0.0567(8) Uani 1 1 d . . . . .
H8A H 0.199364 0.580083 0.601678 0.085 Uiso 1 1 calc R U . . .
H8B H 0.317925 0.531625 0.551929 0.085 Uiso 1 1 calc R U . . .
H8C H 0.184193 0.582995 0.522440 0.085 Uiso 1 1 calc R U . . .
C01N C -0.5841(4) 0.79105(18) 0.29343(16) 0.0583(9) Uani 1 1 d . . . . .
H01N H -0.600532 0.758437 0.247769 0.070 Uiso 1 1 calc R U . . .
C01O C -0.2563(4) 0.52940(18) 1.01962(18) 0.0566(9) Uani 1 1 d . . . . .
C17 C 0.2339(4) 0.96058(17) 0.80414(18) 0.0570(9) Uani 1 1 d . . . . .
H17 H 0.205948 0.998449 0.841851 0.068 Uiso 1 1 calc R U . . .
C18 C 0.2392(4) 0.97636(19) 0.7395(2) 0.0630(10) Uani 1 1 d . . . . .
H18 H 0.215560 1.024936 0.734288 0.076 Uiso 1 1 calc R U . . .
C10 C 0.3627(4) 0.80178(19) 0.56166(16) 0.0599(9) Uani 1 1 d . . . . .
H10A H 0.464190 0.835939 0.565701 0.090 Uiso 1 1 calc R U . . .
H10B H 0.259893 0.825215 0.547217 0.090 Uiso 1 1 calc R U . . .
H10C H 0.370445 0.754228 0.526999 0.090 Uiso 1 1 calc R U . . .
C01S C -0.2643(4) 0.5978(2) 1.07516(17) 0.0586(9) Uani 1 1 d . . . . .
C01T C -0.2541(5) 0.47152(18) 0.8940(2) 0.0675(10) Uani 1 1 d . . . . .
H01T H -0.256435 0.476564 0.848156 0.081 Uiso 1 1 calc R U . . .
O01U O -0.4124(5) 0.75434(19) 1.14193(17) 0.1322(13) Uani 1 1 d . . . . .
C01V C -0.2868(6) 0.7411(2) 1.11335(18) 0.0749(11) Uani 1 1 d . . . . .
C1 C -0.3490(4) 0.4393(2) 0.63997(19) 0.0803(12) Uani 1 1 d . . . . .
H1A H -0.408140 0.470555 0.612821 0.121 Uiso 1 1 calc R U . . .
H1B H -0.417247 0.431863 0.674971 0.121 Uiso 1 1 calc R U . . .
H1C H -0.333895 0.390231 0.609001 0.121 Uiso 1 1 calc R U . . .
C01X C 0.4533(4) 0.9177(2) 1.05428(18) 0.0705(10) Uani 1 1 d . . . . .
H01A H 0.488137 0.896744 1.093718 0.106 Uiso 1 1 calc R U . . .
H01B H 0.448463 0.972354 1.071113 0.106 Uiso 1 1 calc R U . . .
H01C H 0.536394 0.907073 1.022070 0.106 Uiso 1 1 calc R U . . .
C01Y C -0.8951(4) 0.7528(2) 0.30218(19) 0.0752(11) Uani 1 1 d . . . . .
H01M H -0.946805 0.741392 0.340089 0.113 Uiso 1 1 calc R U . . .
H01O H -0.878503 0.705587 0.268747 0.113 Uiso 1 1 calc R U . . .
H01P H -0.970747 0.782581 0.278835 0.113 Uiso 1 1 calc R U . . .
C01Z C -0.2414(5) 0.4553(2) 1.0300(2) 0.0820(13) Uani 1 1 d . . . . .
H01Z H -0.235365 0.449104 1.075586 0.098 Uiso 1 1 calc R U . . .
C020 C -0.2482(5) 0.5935(2) 1.15116(18) 0.0890(13) Uani 1 1 d . . . . .
H02A H -0.345482 0.561752 1.156305 0.134 Uiso 1 1 calc R U . . .
H02B H -0.247504 0.644309 1.181881 0.134 Uiso 1 1 calc R U . . .
H02C H -0.141428 0.571551 1.163586 0.134 Uiso 1 1 calc R U . . .
C021 C -0.2414(5) 0.4005(2) 0.9077(3) 0.0911(14) Uani 1 1 d . . . . .
H021 H -0.236563 0.357055 0.870663 0.109 Uiso 1 1 calc R U . . .
C022 C -0.1276(6) 0.7963(2) 1.13114(19) 0.1031(15) Uani 1 1 d . . . . .
H02D H -0.153631 0.845290 1.159065 0.155 Uiso 1 1 calc R U . . .
H02E H -0.091641 0.802345 1.088182 0.155 Uiso 1 1 calc R U . . .
H02F H -0.035158 0.776678 1.157587 0.155 Uiso 1 1 calc R U . . .
C023 C -0.2359(6) 0.3932(2) 0.9755(3) 0.0964(15) Uani 1 1 d . . . . .
H023 H -0.228164 0.344854 0.983889 0.116 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'
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'
S S 0.1246 0.1234 '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
O3 S1 N1 114.25(11) . . ?
O3 S1 C5 107.57(11) . . ?
O2 S1 O3 116.31(11) . . ?
O2 S1 N1 107.54(11) . . ?
O2 S1 C5 107.93(11) . . ?
N1 S1 C5 102.14(11) . . ?
O007 S02 N00C 114.29(11) . . ?
O007 S02 C00I 107.75(12) . . ?
O009 S02 O007 116.99(11) . . ?
O009 S02 N00C 107.55(11) . . ?
O009 S02 C00I 107.99(12) . . ?
N00C S02 C00I 100.90(11) . . ?
O006 S03 N00B 113.68(11) . . ?
O006 S03 C00L 107.35(11) . . ?
O008 S03 O006 116.85(11) . . ?
O008 S03 N00B 107.84(11) . . ?
O008 S03 C00L 108.47(11) . . ?
N00B S03 C00L 101.42(11) . . ?
C00J N00A H00A 117.9 . . ?
C00M N00A H00A 117.9 . . ?
C00M N00A C00J 124.2(2) . . ?
C00M N00B S03 123.91(18) . . ?
C00R N00C S02 124.38(19) . . ?
C11 N1 S1 123.28(18) . . ?
C11 N2 H2 117.7 . . ?
C11 N2 C15 124.6(2) . . ?
C15 N2 H2 117.7 . . ?
C00R N00F H00F 117.8 . . ?
C00R N00F C01I 124.4(2) . . ?
C01I N00F H00F 117.8 . . ?
C00P C00I S02 120.0(2) . . ?
C010 C00I S02 120.0(2) . . ?
C010 C00I C00P 119.8(2) . . ?
N00A C00J C00N 119.1(2) . . ?
N00A C00J C016 119.5(2) . . ?
C016 C00J C00N 121.4(2) . . ?
N1 C11 N2 124.9(2) . . ?
N1 C11 C12 117.8(2) . . ?
N2 C11 C12 117.2(2) . . ?
C00T C00L S03 119.05(19) . . ?
C013 C00L S03 120.8(2) . . ?
C013 C00L C00T 119.9(3) . . ?
N00A C00M C00O 117.0(2) . . ?
N00B C00M N00A 125.6(2) . . ?
N00B C00M C00O 117.3(2) . . ?
C00J C00N C00S 118.7(2) . . ?
C00J C00N C015 117.1(2) . . ?
C015 C00N C00S 124.2(2) . . ?
C00M C00O C00V 114.7(2) . . ?
C00S C00O C00M 121.8(2) . . ?
C00S C00O C00V 123.4(2) . . ?
C00I C00P H00P 120.3 . . ?
C00I C00P C00Z 119.5(2) . . ?
C00Z C00P H00P 120.3 . . ?
C4 C5 S1 120.05(19) . . ?
C4 C5 C6 119.6(2) . . ?
C6 C5 S1 120.15(19) . . ?
N00C C00R N00F 125.7(2) . . ?
N00C C00R C01B 117.3(3) . . ?
N00F C00R C01B 117.0(2) . . ?
C00N C00S C018 119.0(2) . . ?
C00O C00S C00N 119.0(2) . . ?
C00O C00S C018 122.0(2) . . ?
C00L C00T H00T 120.1 . . ?
C00X C00T C00L 119.8(2) . . ?
C00X C00T H00T 120.1 . . ?
C11 C12 C9 115.8(2) . . ?
C13 C12 C11 120.8(3) . . ?
C13 C12 C9 123.4(2) . . ?
O00G C00V C00O 120.8(2) . . ?
O00G C00V C01G 121.2(3) . . ?
C01G C00V C00O 118.0(2) . . ?
N2 C15 C14 118.8(3) . . ?
N2 C15 C16 119.8(2) . . ?
C16 C15 C14 121.5(3) . . ?
C00T C00X H00X 119.4 . . ?
C00T C00X C014 121.2(3) . . ?
C014 C00X H00X 119.4 . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.8(3) . . ?
C3 C4 H4 120.1 . . ?
C00P C00Z H00Z 119.3 . . ?
C01A C00Z C00P 121.4(3) . . ?
C01A C00Z H00Z 119.3 . . ?
C00I C010 H010 120.0 . . ?
C019 C010 C00I 120.1(3) . . ?
C019 C010 H010 120.0 . . ?
C12 C13 C14 119.5(2) . . ?
C12 C13 C10 121.5(3) . . ?
C14 C13 C10 119.0(3) . . ?
C15 C14 C13 118.9(2) . . ?
C15 C14 C01J 117.1(3) . . ?
C01J C14 C13 124.0(3) . . ?
C00L C013 H013 120.4 . . ?
C01N C013 C00L 119.2(3) . . ?
C01N C013 H013 120.4 . . ?
C00X C014 C01N 117.9(3) . . ?
C00X C014 C01Y 120.3(3) . . ?
C01N C014 C01Y 121.8(3) . . ?
C00N C015 H015 119.3 . . ?
C01H C015 C00N 121.3(3) . . ?
C01H C015 H015 119.3 . . ?
C00J C016 H016 120.4 . . ?
C01L C016 C00J 119.3(3) . . ?
C01L C016 H016 120.4 . . ?
C3 C2 C1 120.8(3) . . ?
C7 C2 C3 118.2(3) . . ?
C7 C2 C1 121.0(3) . . ?
C00S C018 H01D 109.5 . . ?
C00S C018 H01E 109.5 . . ?
C00S C018 H01F 109.5 . . ?
H01D C018 H01E 109.5 . . ?
H01D C018 H01F 109.5 . . ?
H01E C018 H01F 109.5 . . ?
C010 C019 H019 119.3 . . ?
C010 C019 C01A 121.4(3) . . ?
C01A C019 H019 119.3 . . ?
C00Z C01A C019 117.9(3) . . ?
C00Z C01A C01X 120.7(3) . . ?
C019 C01A C01X 121.4(3) . . ?
C00R C01B C01V 115.2(3) . . ?
C01S C01B C00R 121.8(3) . . ?
C01S C01B C01V 122.9(3) . . ?
C4 C3 C2 121.2(3) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C2 C7 H7 119.4 . . ?
C6 C7 C2 121.2(3) . . ?
C6 C7 H7 119.4 . . ?
O1 C9 C12 120.4(3) . . ?
O1 C9 C8 120.6(3) . . ?
C8 C9 C12 118.9(3) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0(2) . . ?
C7 C6 H6 120.0 . . ?
C00V C01G H01G 109.5 . . ?
C00V C01G H01H 109.5 . . ?
C00V C01G H01I 109.5 . . ?
H01G C01G H01H 109.5 . . ?
H01G C01G H01I 109.5 . . ?
H01H C01G H01I 109.5 . . ?
C015 C01H H01K 119.9 . . ?
C015 C01H C01L 120.3(3) . . ?
C01L C01H H01K 119.9 . . ?
N00F C01I C01O 118.8(3) . . ?
N00F C01I C01T 119.6(3) . . ?
C01T C01I C01O 121.6(3) . . ?
C14 C01J H01J 119.5 . . ?
C18 C01J C14 121.0(3) . . ?
C18 C01J H01J 119.5 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.3(3) . . ?
C17 C16 H16 120.3 . . ?
C016 C01L C01H 120.7(3) . . ?
C016 C01L H01L 119.7 . . ?
C01H C01L H01L 119.7 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C013 C01N C014 121.9(3) . . ?
C013 C01N H01N 119.0 . . ?
C014 C01N H01N 119.0 . . ?
C01I C01O C01S 118.8(3) . . ?
C01I C01O C01Z 116.8(3) . . ?
C01Z C01O C01S 124.4(3) . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C01J C18 C17 120.7(3) . . ?
C01J C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C13 C10 H10A 109.5 . . ?
C13 C10 H10B 109.5 . . ?
C13 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C01B C01S C01O 119.2(3) . . ?
C01B C01S C020 120.9(3) . . ?
C01O C01S C020 119.8(3) . . ?
C01I C01T H01T 120.7 . . ?
C021 C01T C01I 118.6(4) . . ?
C021 C01T H01T 120.7 . . ?
O01U C01V C01B 120.3(4) . . ?
O01U C01V C022 122.3(4) . . ?
C022 C01V C01B 117.4(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C01A C01X H01A 109.5 . . ?
C01A C01X H01B 109.5 . . ?
C01A C01X H01C 109.5 . . ?
H01A C01X H01B 109.5 . . ?
H01A C01X H01C 109.5 . . ?
H01B C01X H01C 109.5 . . ?
C014 C01Y H01M 109.5 . . ?
C014 C01Y H01O 109.5 . . ?
C014 C01Y H01P 109.5 . . ?
H01M C01Y H01O 109.5 . . ?
H01M C01Y H01P 109.5 . . ?
H01O C01Y H01P 109.5 . . ?
C01O C01Z H01Z 119.2 . . ?
C023 C01Z C01O 121.5(4) . . ?
C023 C01Z H01Z 119.2 . . ?
C01S C020 H02A 109.5 . . ?
C01S C020 H02B 109.5 . . ?
C01S C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C01T C021 H021 119.7 . . ?
C023 C021 C01T 120.6(4) . . ?
C023 C021 H021 119.7 . . ?
C01V C022 H02D 109.5 . . ?
C01V C022 H02E 109.5 . . ?
C01V C022 H02F 109.5 . . ?
H02D C022 H02E 109.5 . . ?
H02D C022 H02F 109.5 . . ?
H02E C022 H02F 109.5 . . ?
C01Z C023 C021 120.8(4) . . ?
C01Z C023 H023 119.6 . . ?
C021 C023 H023 119.6 . . ?
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
S1 O3 1.4486(17) . ?
S1 O2 1.4312(17) . ?
S1 N1 1.595(2) . ?
S1 C5 1.763(2) . ?
S02 O007 1.4415(18) . ?
S02 O009 1.4327(18) . ?
S02 N00C 1.593(2) . ?
S02 C00I 1.763(3) . ?
S03 O006 1.4449(17) . ?
S03 O008 1.4369(18) . ?
S03 N00B 1.598(2) . ?
S03 C00L 1.764(3) . ?
N00A H00A 0.8600 . ?
N00A C00J 1.382(3) . ?
N00A C00M 1.344(3) . ?
N00B C00M 1.328(3) . ?
N00C C00R 1.330(3) . ?
N1 C11 1.334(3) . ?
N2 H2 0.8600 . ?
N2 C11 1.339(3) . ?
N2 C15 1.380(3) . ?
N00F H00F 0.8600 . ?
N00F C00R 1.342(3) . ?
N00F C01I 1.384(3) . ?
O00G C00V 1.211(3) . ?
O1 C9 1.211(3) . ?
C00I C00P 1.382(3) . ?
C00I C010 1.376(3) . ?
C00J C00N 1.402(3) . ?
C00J C016 1.392(4) . ?
C11 C12 1.445(3) . ?
C00L C00T 1.384(3) . ?
C00L C013 1.378(3) . ?
C00M C00O 1.436(3) . ?
C00N C00S 1.442(3) . ?
C00N C015 1.406(3) . ?
C00O C00S 1.365(3) . ?
C00O C00V 1.503(4) . ?
C00P H00P 0.9300 . ?
C00P C00Z 1.383(4) . ?
C5 C4 1.378(3) . ?
C5 C6 1.382(3) . ?
C00R C01B 1.432(4) . ?
C00S C018 1.508(3) . ?
C00T H00T 0.9300 . ?
C00T C00X 1.376(4) . ?
C12 C13 1.370(4) . ?
C12 C9 1.505(4) . ?
C00V C01G 1.484(4) . ?
C15 C14 1.400(4) . ?
C15 C16 1.396(4) . ?
C00X H00X 0.9300 . ?
C00X C014 1.379(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.372(4) . ?
C00Z H00Z 0.9300 . ?
C00Z C01A 1.381(4) . ?
C010 H010 0.9300 . ?
C010 C019 1.372(4) . ?
C13 C14 1.436(4) . ?
C13 C10 1.508(4) . ?
C14 C01J 1.411(4) . ?
C013 H013 0.9300 . ?
C013 C01N 1.375(4) . ?
C014 C01N 1.383(4) . ?
C014 C01Y 1.504(4) . ?
C015 H015 0.9300 . ?
C015 C01H 1.363(4) . ?
C016 H016 0.9300 . ?
C016 C01L 1.368(4) . ?
C2 C3 1.383(4) . ?
C2 C7 1.382(4) . ?
C2 C1 1.510(4) . ?
C018 H01D 0.9600 . ?
C018 H01E 0.9600 . ?
C018 H01F 0.9600 . ?
C019 H019 0.9300 . ?
C019 C01A 1.385(4) . ?
C01A C01X 1.505(4) . ?
C01B C01S 1.363(4) . ?
C01B C01V 1.503(5) . ?
C3 H3 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.366(4) . ?
C9 C8 1.490(4) . ?
C6 H6 0.9300 . ?
C01G H01G 0.9600 . ?
C01G H01H 0.9600 . ?
C01G H01I 0.9600 . ?
C01H H01K 0.9300 . ?
C01H C01L 1.383(4) . ?
C01I C01O 1.401(4) . ?
C01I C01T 1.390(4) . ?
C01J H01J 0.9300 . ?
C01J C18 1.365(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.369(4) . ?
C01L H01L 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C01N H01N 0.9300 . ?
C01O C01S 1.435(5) . ?
C01O C01Z 1.409(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.382(4) . ?
C18 H18 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C01S C020 1.511(4) . ?
C01T H01T 0.9300 . ?
C01T C021 1.379(5) . ?
O01U C01V 1.196(5) . ?
C01V C022 1.494(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C01X H01A 0.9600 . ?
C01X H01B 0.9600 . ?
C01X H01C 0.9600 . ?
C01Y H01M 0.9600 . ?
C01Y H01O 0.9600 . ?
C01Y H01P 0.9600 . ?
C01Z H01Z 0.9300 . ?
C01Z C023 1.346(5) . ?
C020 H02A 0.9600 . ?
C020 H02B 0.9600 . ?
C020 H02C 0.9600 . ?
C021 H021 0.9300 . ?
C021 C023 1.375(6) . ?
C022 H02D 0.9600 . ?
C022 H02E 0.9600 . ?
C022 H02F 0.9600 . ?
C023 H023 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
S1 N1 C11 N2 23.0(3) . . . . ?
S1 N1 C11 C12 -159.82(18) . . . . ?
S1 C5 C4 C3 -175.1(2) . . . . ?
S1 C5 C6 C7 175.5(2) . . . . ?
S02 N00C C00R N00F -25.9(4) . . . . ?
S02 N00C C00R C01B 156.3(2) . . . . ?
S02 C00I C00P C00Z -173.8(2) . . . . ?
S02 C00I C010 C019 173.7(2) . . . . ?
S03 N00B C00M N00A -24.9(3) . . . . ?
S03 N00B C00M C00O 157.57(18) . . . . ?
S03 C00L C00T C00X -172.68(19) . . . . ?
S03 C00L C013 C01N 173.0(2) . . . . ?
O3 S1 N1 C11 -24.7(2) . . . . ?
O3 S1 C5 C4 -161.9(2) . . . . ?
O3 S1 C5 C6 23.3(2) . . . . ?
O2 S1 N1 C11 -155.44(19) . . . . ?
O2 S1 C5 C4 -35.6(2) . . . . ?
O2 S1 C5 C6 149.5(2) . . . . ?
O006 S03 N00B C00M 25.2(2) . . . . ?
O006 S03 C00L C00T -37.2(2) . . . . ?
O006 S03 C00L C013 148.2(2) . . . . ?
O007 S02 N00C C00R 21.7(3) . . . . ?
O007 S02 C00I C00P -26.6(2) . . . . ?
O007 S02 C00I C010 159.6(2) . . . . ?
O008 S03 N00B C00M 156.43(19) . . . . ?
O008 S03 C00L C00T -164.3(2) . . . . ?
O008 S03 C00L C013 21.1(3) . . . . ?
O009 S02 N00C C00R 153.4(2) . . . . ?
O009 S02 C00I C00P -153.8(2) . . . . ?
O009 S02 C00I C010 32.4(2) . . . . ?
N00A C00J C00N C00S 0.0(4) . . . . ?
N00A C00J C00N C015 -178.4(2) . . . . ?
N00A C00J C016 C01L 178.4(3) . . . . ?
N00A C00M C00O C00S -1.3(4) . . . . ?
N00A C00M C00O C00V 175.5(2) . . . . ?
N00B S03 C00L C00T 82.3(2) . . . . ?
N00B S03 C00L C013 -92.3(2) . . . . ?
N00B C00M C00O C00S 176.4(2) . . . . ?
N00B C00M C00O C00V -6.8(3) . . . . ?
N00C S02 C00I C00P 93.5(2) . . . . ?
N00C S02 C00I C010 -80.3(2) . . . . ?
N00C C00R C01B C01S 177.8(3) . . . . ?
N00C C00R C01B C01V -4.9(4) . . . . ?
N1 S1 C5 C4 77.6(2) . . . . ?
N1 S1 C5 C6 -97.3(2) . . . . ?
N1 C11 C12 C13 -174.7(2) . . . . ?
N1 C11 C12 C9 6.6(3) . . . . ?
N2 C11 C12 C13 2.6(4) . . . . ?
N2 C11 C12 C9 -176.1(2) . . . . ?
N2 C15 C14 C13 1.4(4) . . . . ?
N2 C15 C14 C01J -179.9(2) . . . . ?
N2 C15 C16 C17 -179.5(3) . . . . ?
N00F C00R C01B C01S -0.2(4) . . . . ?
N00F C00R C01B C01V 177.0(3) . . . . ?
N00F C01I C01O C01S -1.3(4) . . . . ?
N00F C01I C01O C01Z 178.8(3) . . . . ?
N00F C01I C01T C021 -178.1(3) . . . . ?
C00I S02 N00C C00R -93.6(2) . . . . ?
C00I C00P C00Z C01A -0.3(4) . . . . ?
C00I C010 C019 C01A 0.6(5) . . . . ?
C00J N00A C00M N00B 179.5(2) . . . . ?
C00J N00A C00M C00O -3.0(4) . . . . ?
C00J C00N C00S C00O -4.0(4) . . . . ?
C00J C00N C00S C018 177.4(2) . . . . ?
C00J C00N C015 C01H -0.2(4) . . . . ?
C00J C016 C01L C01H 0.2(5) . . . . ?
C11 N2 C15 C14 -3.4(4) . . . . ?
C11 N2 C15 C16 176.7(2) . . . . ?
C11 C12 C13 C14 -4.5(4) . . . . ?
C11 C12 C13 C10 176.8(2) . . . . ?
C11 C12 C9 O1 -119.4(3) . . . . ?
C11 C12 C9 C8 63.5(3) . . . . ?
C00L S03 N00B C00M -89.7(2) . . . . ?
C00L C00T C00X C014 -0.6(4) . . . . ?
C00L C013 C01N C014 -0.4(5) . . . . ?
C00M N00A C00J C00N 3.6(4) . . . . ?
C00M N00A C00J C016 -176.2(2) . . . . ?
C00M C00O C00S C00N 4.6(4) . . . . ?
C00M C00O C00S C018 -176.7(2) . . . . ?
C00M C00O C00V O00G 114.1(3) . . . . ?
C00M C00O C00V C01G -68.0(3) . . . . ?
C00N C00J C016 C01L -1.4(4) . . . . ?
C00N C015 C01H C01L -0.9(5) . . . . ?
C00P C00I C010 C019 -0.1(4) . . . . ?
C00P C00Z C01A C019 0.7(4) . . . . ?
C00P C00Z C01A C01X 179.7(3) . . . . ?
C5 S1 N1 C11 91.1(2) . . . . ?
C5 C4 C3 C2 -0.4(4) . . . . ?
C00R N00F C01I C01O 0.2(4) . . . . ?
C00R N00F C01I C01T 179.6(3) . . . . ?
C00R C01B C01S C01O -0.9(5) . . . . ?
C00R C01B C01S C020 177.8(3) . . . . ?
C00R C01B C01V O01U 109.5(4) . . . . ?
C00R C01B C01V C022 -71.9(4) . . . . ?
C00S C00N C015 C01H -178.5(3) . . . . ?
C00S C00O C00V O00G -69.2(4) . . . . ?
C00S C00O C00V C01G 108.7(3) . . . . ?
C00T C00L C013 C01N -1.5(4) . . . . ?
C00T C00X C014 C01N -1.2(4) . . . . ?
C00T C00X C014 C01Y 179.0(3) . . . . ?
C12 C13 C14 C15 2.5(4) . . . . ?
C12 C13 C14 C01J -176.1(3) . . . . ?
C00V C00O C00S C00N -171.9(2) . . . . ?
C00V C00O C00S C018 6.8(4) . . . . ?
C15 N2 C11 N1 178.6(2) . . . . ?
C15 N2 C11 C12 1.5(4) . . . . ?
C15 C14 C01J C18 -0.3(4) . . . . ?
C15 C16 C17 C18 -0.8(5) . . . . ?
C00X C014 C01N C013 1.7(5) . . . . ?
C4 C5 C6 C7 0.6(4) . . . . ?
C010 C00I C00P C00Z 0.0(4) . . . . ?
C010 C019 C01A C00Z -0.9(4) . . . . ?
C010 C019 C01A C01X -179.9(3) . . . . ?
C13 C12 C9 O1 61.9(4) . . . . ?
C13 C12 C9 C8 -115.2(3) . . . . ?
C13 C14 C01J C18 178.3(3) . . . . ?
C14 C15 C16 C17 0.7(4) . . . . ?
C14 C01J C18 C17 0.2(5) . . . . ?
C013 C00L C00T C00X 1.9(4) . . . . ?
C015 C00N C00S C00O 174.3(2) . . . . ?
C015 C00N C00S C018 -4.4(4) . . . . ?
C015 C01H C01L C016 0.9(5) . . . . ?
C016 C00J C00N C00S 179.8(2) . . . . ?
C016 C00J C00N C015 1.4(4) . . . . ?
C2 C7 C6 C5 -0.4(4) . . . . ?
C3 C2 C7 C6 -0.2(4) . . . . ?
C7 C2 C3 C4 0.6(5) . . . . ?
C9 C12 C13 C14 174.1(2) . . . . ?
C9 C12 C13 C10 -4.6(4) . . . . ?
C6 C5 C4 C3 -0.2(4) . . . . ?
C01I N00F C00R N00C -177.2(3) . . . . ?
C01I N00F C00R C01B 0.6(4) . . . . ?
C01I C01O C01S C01B 1.7(5) . . . . ?
C01I C01O C01S C020 -177.0(3) . . . . ?
C01I C01O C01Z C023 -0.6(5) . . . . ?
C01I C01T C021 C023 -0.8(6) . . . . ?
C16 C15 C14 C13 -178.8(2) . . . . ?
C16 C15 C14 C01J -0.1(4) . . . . ?
C16 C17 C18 C01J 0.4(5) . . . . ?
C01O C01I C01T C021 1.4(5) . . . . ?
C01O C01Z C023 C021 1.2(7) . . . . ?
C10 C13 C14 C15 -178.8(2) . . . . ?
C10 C13 C14 C01J 2.6(4) . . . . ?
C01S C01B C01V O01U -73.3(5) . . . . ?
C01S C01B C01V C022 105.3(4) . . . . ?
C01S C01O C01Z C023 179.5(4) . . . . ?
C01T C01I C01O C01S 179.2(3) . . . . ?
C01T C01I C01O C01Z -0.7(5) . . . . ?
C01T C021 C023 C01Z -0.5(7) . . . . ?
C01V C01B C01S C01O -178.0(3) . . . . ?
C01V C01B C01S C020 0.8(5) . . . . ?
C1 C2 C3 C4 -179.0(3) . . . . ?
C1 C2 C7 C6 179.4(3) . . . . ?
C01Y C014 C01N C013 -178.5(3) . . . . ?
C01Z C01O C01S C01B -178.4(3) . . . . ?
C01Z C01O C01S C020 2.9(5) . . . . ?
