#------------------------------------------------------------------------------
#$Date: 2024-04-05 03:13:32 +0300 (Fri, 05 Apr 2024) $
#$Revision: 291061 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/98/7159820.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_7159820
loop_
_publ_author_name
'Bao, Xiaobo'
'Wang, Guoli'
'Dong, Xu'
'Zhu, Mengxiao'
'Yang, Lili'
'Zhu, Junjie'
'Shi, Qingyuan'
'Zhang, Hongzhen'
'Chen, Dongyin'
_publ_section_title
;
 I₂/CF₃CO₂Ag-mediated iodolactonization
 of various allenoic acids to access versatile 6- to 9-membered ring
 vinylic iodolactones.
;
_journal_issue                   12
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              2443
_journal_page_last               2450
_journal_paper_doi               10.1039/d4ob00061g
_journal_volume                  22
_journal_year                    2024
_chemical_formula_sum            'C19 H18 I N O4 S'
_chemical_formula_weight         483.30
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-07-25 deposited with the CCDC.	2024-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                102.6630(10)
_cell_angle_beta                 92.6180(10)
_cell_angle_gamma                90.5940(10)
_cell_formula_units_Z            4
_cell_length_a                   9.5458(3)
_cell_length_b                   10.8218(3)
_cell_length_c                   18.6882(5)
_cell_measurement_temperature    150(2)
_cell_volume                     1881.21(9)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.985
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22687
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.712
_diffrn_reflns_theta_min         2.426
_exptl_absorpt_coefficient_mu    14.624
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.849
_refine_diff_density_min         -1.210
_refine_diff_density_rms         0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         7613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0690
_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)+(0.1386P)²+0.0853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1820
_refine_ls_wR_factor_ref         0.1889
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6825
_reflns_number_total             7613
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ob00061g2.cif
_cod_data_source_block           cu_0720_12_0m
_cod_depositor_comments          'Adding full bibliography for 7159820.cif.'
_cod_database_code               7159820
_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_min   0.158
_shelx_estimated_absorpt_t_max   0.323
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 1.00136(3) 0.32369(4) 0.05485(2) 0.05706(16) Uani 1 1 d . . . . .
I002 I 0.48656(3) 0.17742(4) 0.94023(2) 0.05723(16) Uani 1 1 d . . . . .
S003 S 0.69142(10) 0.34546(10) 0.34729(5) 0.0435(2) Uani 1 1 d . . . . .
S004 S 0.11779(11) 0.15527(10) 0.64863(5) 0.0428(2) Uani 1 1 d . . . . .
O005 O 0.7128(3) 0.3127(3) 0.14434(15) 0.0415(6) Uani 1 1 d . . . . .
O006 O 0.5750(4) 0.4214(3) 0.33405(17) 0.0539(7) Uani 1 1 d . . . . .
O007 O 0.2411(4) 0.0835(3) 0.65597(16) 0.0537(7) Uani 1 1 d . . . . .
O008 O 0.8316(4) 0.3963(4) 0.35171(17) 0.0617(9) Uani 1 1 d . . . . .
O009 O 0.1791(3) 0.1890(3) 0.85325(15) 0.0421(6) Uani 1 1 d . . . . .
O00A O -0.0193(4) 0.0849(4) 0.8453(2) 0.0488(7) Uani 1 1 d . . . . .
O00B O -0.0180(4) 0.0993(4) 0.65019(18) 0.0560(8) Uani 1 1 d . . . . .
N00C N 0.6866(3) 0.2181(3) 0.28170(16) 0.0407(7) Uani 1 1 d . . . . .
O00D O 0.5164(4) 0.4153(4) 0.1492(2) 0.0489(7) Uani 1 1 d . . . . .
N00E N 0.1279(4) 0.2829(3) 0.71460(17) 0.0423(7) Uani 1 1 d . . . . .
C00F C 0.6653(4) 0.2970(4) 0.43030(19) 0.0429(8) Uani 1 1 d . . . . .
C00G C 0.2592(4) 0.3085(4) 0.8630(2) 0.0403(8) Uani 1 1 d . . . . .
H00G H 0.192570 0.380199 0.867432 0.048 Uiso 1 1 calc R U . . .
C00H C 0.1306(5) 0.2061(4) 0.5653(2) 0.0456(9) Uani 1 1 d . . . . .
C00I C 0.0411(4) 0.1791(4) 0.83754(19) 0.0394(8) Uani 1 1 d . . . . .
C00J C 0.0052(5) 0.3309(4) 0.7522(2) 0.0445(9) Uani 1 1 d . . . . .
C00K C 0.8869(4) 0.1959(4) 0.1998(2) 0.0423(8) Uani 1 1 d . . . . .
H00A H 0.967893 0.141877 0.184047 0.051 Uiso 1 1 calc R U . . .
H00B H 0.922926 0.283616 0.218942 0.051 Uiso 1 1 calc R U . . .
C00L C 0.5766(4) 0.3232(4) 0.15880(19) 0.0395(8) Uani 1 1 d . . . . .
C00M C 0.8591(4) 0.1781(5) 0.0624(2) 0.0443(9) Uani 1 1 d . . . . .
C00N C 0.5555(4) 0.1709(4) 0.2450(2) 0.0410(8) Uani 1 1 d . . . . .
C00O C 0.5032(4) 0.2196(5) 0.1860(2) 0.0427(9) Uani 1 1 d . . . . .
C00P C 0.7865(4) 0.1931(4) 0.1338(2) 0.0401(8) Uani 1 1 d . . . . .
H00P H 0.716634 0.122099 0.129699 0.048 Uiso 1 1 calc R U . . .
C00Q C 0.1647(5) 0.2778(5) 0.4330(2) 0.0492(9) Uani 1 1 d . . . . .
C00R C 0.4794(5) 0.0778(5) 0.2685(2) 0.0491(10) Uani 1 1 d . . . . .
H00R H 0.515435 0.043611 0.308158 0.059 Uiso 1 1 calc R U . . .
C00S C -0.0364(4) 0.2823(4) 0.8117(2) 0.0422(8) Uani 1 1 d . . . . .
C00T C 0.3460(4) 0.3228(5) 0.9337(2) 0.0458(9) Uani 1 1 d . . . . .
C00U C 0.3509(5) 0.0353(5) 0.2338(3) 0.0563(11) Uani 1 1 d . . . . .
H00U H 0.299266 -0.028498 0.249528 0.068 Uiso 1 1 calc R U . . .
C00V C -0.1586(4) 0.3250(5) 0.8459(2) 0.0490(10) Uani 1 1 d . . . . .
H00V H -0.188944 0.290755 0.885345 0.059 Uiso 1 1 calc R U . . .
C00W C 0.2640(5) 0.3493(4) 0.7351(2) 0.0457(9) Uani 1 1 d . . . . .
H00E H 0.247906 0.441191 0.751686 0.055 Uiso 1 1 calc R U . . .
H00F H 0.320847 0.337196 0.691229 0.055 Uiso 1 1 calc R U . . .
C00X C 0.8167(4) 0.1495(4) 0.2607(2) 0.0446(8) Uani 1 1 d . . . . .
H00C H 0.794273 0.057897 0.244053 0.054 Uiso 1 1 calc R U . . .
H00D H 0.882642 0.161012 0.304156 0.054 Uiso 1 1 calc R U . . .
C00Y C 0.3420(5) 0.4229(5) 0.9880(2) 0.0516(10) Uani 1 1 d . . . . .
H00H H 0.282187 0.490805 0.983759 0.062 Uiso 1 1 calc R U . . .
H00I H 0.399003 0.427396 1.031601 0.062 Uiso 1 1 calc R U . . .
C00Z C 0.2974(5) 0.0849(5) 0.1765(3) 0.0549(11) Uani 1 1 d . . . . .
H00Z H 0.209278 0.055090 0.153061 0.066 Uiso 1 1 calc R U . . .
C010 C 0.3724(4) 0.1787(5) 0.1531(2) 0.0477(9) Uani 1 1 d . . . . .
H010 H 0.334144 0.214597 0.114586 0.057 Uiso 1 1 calc R U . . .
C011 C -0.0729(6) 0.4232(5) 0.7292(3) 0.0584(12) Uani 1 1 d . . . . .
H011 H -0.045056 0.456210 0.688782 0.070 Uiso 1 1 calc R U . . .
C012 C 0.3456(4) 0.3035(4) 0.7954(2) 0.0453(9) Uani 1 1 d . . . . .
H01H H 0.431544 0.356688 0.809941 0.054 Uiso 1 1 calc R U . . .
H01I H 0.374578 0.215230 0.776414 0.054 Uiso 1 1 calc R U . . .
C013 C 0.8424(5) 0.0777(5) 0.0088(2) 0.0543(10) Uani 1 1 d . . . . .
H01A H 0.782266 0.009950 0.013797 0.065 Uiso 1 1 calc R U . . .
H01B H 0.890371 0.072670 -0.035180 0.065 Uiso 1 1 calc R U . . .
C014 C -0.1926(7) 0.4672(6) 0.7656(3) 0.0664(14) Uani 1 1 d . . . . .
H014 H -0.244970 0.532476 0.750989 0.080 Uiso 1 1 calc R U . . .
C015 C -0.2355(5) 0.4165(6) 0.8227(2) 0.0585(12) Uani 1 1 d . . . . .
H015 H -0.319065 0.445207 0.846172 0.070 Uiso 1 1 calc R U . . .
C016 C 0.6274(5) 0.2299(7) 0.5632(3) 0.0635(14) Uani 1 1 d . . . . .
C017 C 0.1867(6) 0.3179(6) 0.3616(2) 0.0584(12) Uani 1 1 d . . . . .
H01J H 0.175494 0.409642 0.368815 0.088 Uiso 1 1 calc R U . . .
H01O H 0.117544 0.274180 0.323888 0.088 Uiso 1 1 calc R U . . .
H01P H 0.281447 0.295745 0.345704 0.088 Uiso 1 1 calc R U . . .
C018 C 0.6095(8) 0.1953(10) 0.6367(3) 0.093(3) Uani 1 1 d . . . . .
H01C H 0.701015 0.175527 0.656874 0.140 Uiso 1 1 calc R U . . .
H01D H 0.546344 0.121306 0.630043 0.140 Uiso 1 1 calc R U . . .
H01E H 0.569608 0.266891 0.670685 0.140 Uiso 1 1 calc R U . . .
C01A C 0.6697(9) 0.1792(9) 0.4368(4) 0.047(2) Uani 0.521(9) 1 d . . P A 3
H01F H 0.684197 0.113437 0.394993 0.056 Uiso 0.521(9) 1 calc R U P A 3
C01B C 0.7674(10) 0.2214(11) 0.4598(5) 0.052(2) Uani 0.479(9) 1 d . . P A 4
H01G H 0.851799 0.198650 0.435642 0.062 Uiso 0.479(9) 1 calc R U P A 4
C01C C 0.1477(9) 0.3739(9) 0.4975(4) 0.047(2) Uani 0.499(8) 1 d . . P B 1
H01Q H 0.150205 0.460907 0.495606 0.056 Uiso 0.499(8) 1 calc R U P B 1
C01D C 0.1273(9) 0.3374(9) 0.5635(4) 0.045(2) Uani 0.499(8) 1 d . . P B 1
H01R H 0.111433 0.399204 0.606856 0.054 Uiso 0.499(8) 1 calc R U P B 1
C01E C 0.1470(9) 0.1575(9) 0.4334(4) 0.046(2) Uani 0.499(8) 1 d . . P B 1
H01S H 0.149833 0.096189 0.388552 0.056 Uiso 0.499(8) 1 calc R U P B 1
C01F C 0.0504(10) 0.3038(11) 0.4742(5) 0.053(2) Uani 0.501(8) 1 d . . P B 2
H01T H -0.023319 0.349293 0.456657 0.063 Uiso 0.501(8) 1 calc R U P B 2
C01G C 0.0351(9) 0.2683(10) 0.5395(4) 0.049(2) Uani 0.501(8) 1 d . . P B 2
H01U H -0.047207 0.290089 0.565787 0.059 Uiso 0.501(8) 1 calc R U P B 2
C01H C 0.1239(9) 0.1172(9) 0.4984(4) 0.0449(19) Uani 0.499(8) 1 d . . P B 1
H01V H 0.103980 0.030487 0.497046 0.054 Uiso 0.499(8) 1 calc R U P B 1
C01I C 0.2747(10) 0.2074(11) 0.4623(5) 0.055(2) Uani 0.501(8) 1 d . . P B 2
H01W H 0.356524 0.185594 0.435605 0.067 Uiso 0.501(8) 1 calc R U P B 2
C01J C 0.2610(9) 0.1716(10) 0.5290(4) 0.049(2) Uani 0.501(8) 1 d . . P B 2
H01X H 0.332311 0.127416 0.549578 0.059 Uiso 0.501(8) 1 calc R U P B 2
C01K C 0.6322(10) 0.3694(10) 0.5610(4) 0.053(2) Uani 0.521(9) 1 d . . P A 3
H01K H 0.624715 0.432978 0.604611 0.064 Uiso 0.521(9) 1 calc R U P A 3
C01L C 0.6479(10) 0.4027(9) 0.4928(4) 0.052(2) Uani 0.521(9) 1 d . . P A 3
H01L H 0.647233 0.488232 0.487899 0.062 Uiso 0.521(9) 1 calc R U P A 3
C01M C 0.5190(13) 0.2817(17) 0.5279(6) 0.077(4) Uani 0.479(9) 1 d . . P A 4
H01M H 0.428971 0.290232 0.547910 0.092 Uiso 0.479(9) 1 calc R U P A 4
C01N C 0.5426(11) 0.3217(14) 0.4623(6) 0.066(3) Uani 0.479(9) 1 d . . P A 4
H01N H 0.472117 0.365704 0.441005 0.080 Uiso 0.479(9) 1 calc R U P A 4
C8 C 0.7409(13) 0.1831(11) 0.5231(5) 0.053(2) Uani 0.479(9) 1 d . . P A 4
H8 H 0.800659 0.124244 0.539479 0.064 Uiso 0.479(9) 1 calc R U P A 4
C11 C 0.6535(10) 0.1507(10) 0.5039(5) 0.050(2) Uani 0.521(9) 1 d . . P A 3
H11 H 0.662441 0.064462 0.506670 0.060 Uiso 0.521(9) 1 calc R U P A 3
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'
I I -0.3257 6.8362 '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'
S S 0.3331 0.5567 '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
O006 S003 O008 119.9(3) . . ?
O006 S003 N00C 107.72(19) . . ?
O008 S003 N00C 106.25(19) . . ?
O006 S003 C00F 107.75(19) . . ?
O008 S003 C00F 107.4(2) . . ?
N00C S003 C00F 107.23(19) . . ?
O00B S004 O007 120.0(2) . . ?
O00B S004 N00E 106.88(19) . . ?
O007 S004 N00E 107.47(19) . . ?
O00B S004 C00H 109.2(2) . . ?
O007 S004 C00H 106.0(2) . . ?
N00E S004 C00H 106.61(19) . . ?
C00L O005 C00P 123.2(3) . . ?
C00I O009 C00G 123.2(3) . . ?
C00N N00C C00X 119.6(3) . . ?
C00N N00C S003 120.0(3) . . ?
C00X N00C S003 120.3(3) . . ?
C00J N00E C00W 119.9(3) . . ?
C00J N00E S004 120.6(3) . . ?
C00W N00E S004 119.5(3) . . ?
C01N C00F C01B 119.8(6) . . ?
C01A C00F C01L 122.7(6) . . ?
C01A C00F S003 123.8(4) . . ?
C01N C00F S003 118.7(5) . . ?
C01B C00F S003 121.2(4) . . ?
C01L C00F S003 113.4(5) . . ?
O009 C00G C00T 106.5(3) . . ?
O009 C00G C012 108.6(3) . . ?
C00T C00G C012 114.0(3) . . ?
O009 C00G H00G 109.2 . . ?
C00T C00G H00G 109.2 . . ?
C012 C00G H00G 109.2 . . ?
C01H C00H C01D 118.2(6) . . ?
C01G C00H C01J 123.0(6) . . ?
C01G C00H S004 123.2(5) . . ?
C01H C00H S004 119.9(5) . . ?
C01D C00H S004 121.3(4) . . ?
C01J C00H S004 113.8(4) . . ?
O00A C00I O009 117.8(4) . . ?
O00A C00I C00S 121.1(4) . . ?
O009 C00I C00S 121.1(4) . . ?
C011 C00J C00S 120.0(4) . . ?
C011 C00J N00E 120.3(4) . . ?
C00S C00J N00E 119.7(4) . . ?
C00X C00K C00P 112.0(3) . . ?
C00X C00K H00A 109.2 . . ?
C00P C00K H00A 109.2 . . ?
C00X C00K H00B 109.2 . . ?
C00P C00K H00B 109.2 . . ?
H00A C00K H00B 107.9 . . ?
O00D C00L O005 118.5(4) . . ?
O00D C00L C00O 121.9(4) . . ?
O005 C00L C00O 119.6(4) . . ?
C013 C00M C00P 123.1(4) . . ?
C013 C00M I001 120.5(3) . . ?
C00P C00M I001 116.3(3) . . ?
C00R C00N C00O 120.1(4) . . ?
C00R C00N N00C 120.2(4) . . ?
C00O C00N N00C 119.7(4) . . ?
C010 C00O C00N 119.6(4) . . ?
C010 C00O C00L 116.9(4) . . ?
C00N C00O C00L 123.3(4) . . ?
O005 C00P C00M 106.7(3) . . ?
O005 C00P C00K 109.1(3) . . ?
C00M C00P C00K 113.4(3) . . ?
O005 C00P H00P 109.2 . . ?
C00M C00P H00P 109.2 . . ?
C00K C00P H00P 109.2 . . ?
C01E C00Q C01C 121.1(6) . . ?
C01F C00Q C01I 115.8(6) . . ?
C01E C00Q C017 120.1(5) . . ?
C01F C00Q C017 125.5(6) . . ?
C01C C00Q C017 118.4(5) . . ?
C01I C00Q C017 118.6(5) . . ?
C00U C00R C00N 119.6(5) . . ?
C00U C00R H00R 120.2 . . ?
C00N C00R H00R 120.2 . . ?
C00V C00S C00J 119.5(4) . . ?
C00V C00S C00I 117.9(4) . . ?
C00J C00S C00I 122.5(4) . . ?
C00Y C00T C00G 123.3(4) . . ?
C00Y C00T I002 120.2(3) . . ?
C00G C00T I002 116.5(3) . . ?
C00Z C00U C00R 120.6(5) . . ?
C00Z C00U H00U 119.7 . . ?
C00R C00U H00U 119.7 . . ?
C015 C00V C00S 120.1(4) . . ?
C015 C00V H00V 119.9 . . ?
C00S C00V H00V 119.9 . . ?
N00E C00W C012 113.0(3) . . ?
N00E C00W H00E 109.0 . . ?
C012 C00W H00E 109.0 . . ?
N00E C00W H00F 109.0 . . ?
C012 C00W H00F 109.0 . . ?
H00E C00W H00F 107.8 . . ?
N00C C00X C00K 112.0(3) . . ?
N00C C00X H00C 109.2 . . ?
C00K C00X H00C 109.2 . . ?
N00C C00X H00D 109.2 . . ?
C00K C00X H00D 109.2 . . ?
H00C C00X H00D 107.9 . . ?
C00T C00Y H00H 120.0 . . ?
C00T C00Y H00I 120.0 . . ?
H00H C00Y H00I 120.0 . . ?
C00U C00Z C010 120.1(4) . . ?
C00U C00Z H00Z 120.0 . . ?
C010 C00Z H00Z 120.0 . . ?
C00O C010 C00Z 119.9(4) . . ?
C00O C010 H010 120.0 . . ?
C00Z C010 H010 120.0 . . ?
C00J C011 C014 119.5(5) . . ?
C00J C011 H011 120.3 . . ?
C014 C011 H011 120.3 . . ?
C00W C012 C00G 112.0(3) . . ?
C00W C012 H01H 109.2 . . ?
C00G C012 H01H 109.2 . . ?
C00W C012 H01I 109.2 . . ?
C00G C012 H01I 109.2 . . ?
H01H C012 H01I 107.9 . . ?
C00M C013 H01A 120.0 . . ?
C00M C013 H01B 120.0 . . ?
H01A C013 H01B 120.0 . . ?
C015 C014 C011 120.3(5) . . ?
C015 C014 H014 119.9 . . ?
C011 C014 H014 119.9 . . ?
C00V C015 C014 120.5(4) . . ?
C00V C015 H015 119.7 . . ?
C014 C015 H015 119.7 . . ?
C8 C016 C01M 118.1(7) . . ?
C11 C016 C018 124.6(7) . . ?
C8 C016 C018 118.7(6) . . ?
C01M C016 C018 121.6(6) . . ?
C11 C016 C01K 116.8(6) . . ?
C018 C016 C01K 118.2(6) . . ?
C00Q C017 H01J 109.5 . . ?
C00Q C017 H01O 109.5 . . ?
H01J C017 H01O 109.5 . . ?
C00Q C017 H01P 109.5 . . ?
H01J C017 H01P 109.5 . . ?
H01O C017 H01P 109.5 . . ?
C016 C018 H01C 109.5 . . ?
C016 C018 H01D 109.5 . . ?
H01C C018 H01D 109.5 . . ?
C016 C018 H01E 109.5 . . ?
H01C C018 H01E 109.5 . . ?
H01D C018 H01E 109.5 . . ?
C00F C01A C11 119.9(8) . . ?
C00F C01A H01F 120.1 . . ?
C11 C01A H01F 120.1 . . ?
C8 C01B C00F 119.1(8) . . ?
C8 C01B H01G 120.4 . . ?
C00F C01B H01G 120.4 . . ?
C01D C01C C00Q 118.6(8) . . ?
C01D C01C H01Q 120.7 . . ?
C00Q C01C H01Q 120.7 . . ?
C01C C01D C00H 119.4(7) . . ?
C01C C01D H01R 120.3 . . ?
C00H C01D H01R 120.3 . . ?
C00Q C01E C01H 121.7(7) . . ?
C00Q C01E H01S 119.2 . . ?
C01H C01E H01S 119.2 . . ?
C00Q C01F C01G 124.0(8) . . ?
C00Q C01F H01T 118.0 . . ?
C01G C01F H01T 118.0 . . ?
C00H C01G C01F 120.5(7) . . ?
C00H C01G H01U 119.7 . . ?
C01F C01G H01U 119.7 . . ?
C00H C01H C01E 119.3(8) . . ?
C00H C01H H01V 120.4 . . ?
C01E C01H H01V 120.4 . . ?
C01J C01I C00Q 120.8(7) . . ?
C01J C01I H01W 119.6 . . ?
C00Q C01I H01W 119.6 . . ?
C01I C01J C00H 115.9(7) . . ?
C01I C01J H01X 122.0 . . ?
C00H C01J H01X 122.0 . . ?
C01L C01K C016 118.7(7) . . ?
C01L C01K H01K 120.7 . . ?
C016 C01K H01K 120.7 . . ?
C01K C01L C00F 115.7(8) . . ?
C01K C01L H01L 122.2 . . ?
C00F C01L H01L 122.2 . . ?
C016 C01M C01N 120.1(9) . . ?
C016 C01M H01M 120.0 . . ?
C01N C01M H01M 120.0 . . ?
C00F C01N C01M 119.5(9) . . ?
C00F C01N H01N 120.3 . . ?
C01M C01N H01N 120.3 . . ?
C01B C8 C016 120.2(9) . . ?
C01B C8 H8 119.9 . . ?
C016 C8 H8 119.9 . . ?
C016 C11 C01A 125.8(9) . . ?
C016 C11 H11 117.1 . . ?
C01A C11 H11 117.1 . . ?
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
I001 C00M 2.102(5) . ?
I002 C00T 2.099(5) . ?
S003 O006 1.434(4) . ?
S003 O008 1.434(4) . ?
S003 N00C 1.630(3) . ?
S003 C00F 1.770(4) . ?
S004 O00B 1.429(4) . ?
S004 O007 1.435(4) . ?
S004 N00E 1.636(3) . ?
S004 C00H 1.771(4) . ?
O005 C00L 1.341(5) . ?
O005 C00P 1.458(5) . ?
O009 C00I 1.334(5) . ?
O009 C00G 1.468(5) . ?
O00A C00I 1.205(6) . ?
N00C C00N 1.433(5) . ?
N00C C00X 1.477(5) . ?
O00D C00L 1.200(6) . ?
N00E C00J 1.436(5) . ?
N00E C00W 1.471(6) . ?
C00F C01A 1.308(10) . ?
C00F C01N 1.342(10) . ?
C00F C01B 1.445(11) . ?
C00F C01L 1.462(9) . ?
C00G C00T 1.505(5) . ?
C00G C012 1.530(5) . ?
C00G H00G 1.0000 . ?
C00H C01G 1.277(10) . ?
C00H C01H 1.398(9) . ?
C00H C01D 1.429(11) . ?
C00H C01J 1.457(9) . ?
C00I C00S 1.500(6) . ?
C00J C011 1.383(7) . ?
C00J C00S 1.402(6) . ?
C00K C00X 1.520(5) . ?
C00K C00P 1.522(5) . ?
C00K H00A 0.9900 . ?
C00K H00B 0.9900 . ?
C00L C00O 1.506(6) . ?
C00M C013 1.309(7) . ?
C00M C00P 1.510(5) . ?
C00N C00R 1.395(6) . ?
C00N C00O 1.397(6) . ?
C00O C010 1.391(6) . ?
C00P H00P 1.0000 . ?
C00Q C01E 1.313(11) . ?
C00Q C01F 1.360(10) . ?
C00Q C01C 1.425(9) . ?
C00Q C01I 1.460(11) . ?
C00Q C017 1.514(6) . ?
C00R C00U 1.387(7) . ?
C00R H00R 0.9500 . ?
C00S C00V 1.390(6) . ?
C00T C00Y 1.315(7) . ?
C00U C00Z 1.378(8) . ?
C00U H00U 0.9500 . ?
C00V C015 1.372(7) . ?
C00V H00V 0.9500 . ?
C00W C012 1.516(6) . ?
C00W H00E 0.9900 . ?
C00W H00F 0.9900 . ?
C00X H00C 0.9900 . ?
C00X H00D 0.9900 . ?
C00Y H00H 0.9500 . ?
C00Y H00I 0.9500 . ?
C00Z C010 1.395(7) . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C011 C014 1.391(8) . ?
C011 H011 0.9500 . ?
C012 H01H 0.9900 . ?
C012 H01I 0.9900 . ?
C013 H01A 0.9500 . ?
C013 H01B 0.9500 . ?
C014 C015 1.378(8) . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
C016 C11 1.280(11) . ?
C016 C8 1.383(12) . ?
C016 C01M 1.390(13) . ?
C016 C018 1.516(6) . ?
C016 C01K 1.520(12) . ?
C017 H01J 0.9800 . ?
C017 H01O 0.9800 . ?
C017 H01P 0.9800 . ?
C018 H01C 0.9800 . ?
C018 H01D 0.9800 . ?
C018 H01E 0.9800 . ?
C01A C11 1.372(12) . ?
C01A H01F 0.9500 . ?
C01B C8 1.369(13) . ?
C01B H01G 0.9500 . ?
C01C C01D 1.397(11) . ?
C01C H01Q 0.9500 . ?
C01D H01R 0.9500 . ?
C01E C01H 1.404(12) . ?
C01E H01S 0.9500 . ?
C01F C01G 1.371(13) . ?
C01F H01T 0.9500 . ?
C01G H01U 0.9500 . ?
C01H H01V 0.9500 . ?
C01I C01J 1.396(12) . ?
C01I H01W 0.9500 . ?
C01J H01X 0.9500 . ?
C01K C01L 1.412(12) . ?
C01K H01K 0.9500 . ?
C01L H01L 0.9500 . ?
C01M C01N 1.414(13) . ?
C01M H01M 0.9500 . ?
C01N H01N 0.9500 . ?
C8 H8 0.9500 . ?
C11 H11 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
O006 S003 N00C C00N -27.3(4) . . . . ?
O008 S003 N00C C00N -157.0(3) . . . . ?
C00F S003 N00C C00N 88.4(3) . . . . ?
O006 S003 N00C C00X 153.7(3) . . . . ?
O008 S003 N00C C00X 24.0(4) . . . . ?
C00F S003 N00C C00X -90.6(3) . . . . ?
O00B S004 N00E C00J -10.9(4) . . . . ?
O007 S004 N00E C00J -140.9(3) . . . . ?
C00H S004 N00E C00J 105.8(3) . . . . ?
O00B S004 N00E C00W 169.5(3) . . . . ?
O007 S004 N00E C00W 39.5(4) . . . . ?
C00H S004 N00E C00W -73.8(4) . . . . ?
O006 S003 C00F C01A 127.7(6) . . . . ?
O008 S003 C00F C01A -101.9(6) . . . . ?
N00C S003 C00F C01A 12.0(6) . . . . ?
O006 S003 C00F C01N 7.8(8) . . . . ?
O008 S003 C00F C01N 138.3(8) . . . . ?
N00C S003 C00F C01N -107.9(8) . . . . ?
O006 S003 C00F C01B -178.3(6) . . . . ?
O008 S003 C00F C01B -47.8(6) . . . . ?
N00C S003 C00F C01B 66.0(6) . . . . ?
O006 S003 C00F C01L -56.4(5) . . . . ?
O008 S003 C00F C01L 74.0(5) . . . . ?
N00C S003 C00F C01L -172.1(5) . . . . ?
C00I O009 C00G C00T 130.6(3) . . . . ?
C00I O009 C00G C012 -106.2(4) . . . . ?
O00B S004 C00H C01G 46.3(7) . . . . ?
O007 S004 C00H C01G 176.9(6) . . . . ?
N00E S004 C00H C01G -68.8(7) . . . . ?
O00B S004 C00H C01H -64.2(5) . . . . ?
O007 S004 C00H C01H 66.3(5) . . . . ?
N00E S004 C00H C01H -179.4(5) . . . . ?
O00B S004 C00H C01D 106.5(5) . . . . ?
O007 S004 C00H C01D -122.9(5) . . . . ?
N00E S004 C00H C01D -8.6(6) . . . . ?
O00B S004 C00H C01J -134.3(5) . . . . ?
O007 S004 C00H C01J -3.7(6) . . . . ?
N00E S004 C00H C01J 110.6(5) . . . . ?
C00G O009 C00I O00A -165.2(3) . . . . ?
C00G O009 C00I C00S 14.3(5) . . . . ?
C00W N00E C00J C011 85.9(5) . . . . ?
S004 N00E C00J C011 -93.8(5) . . . . ?
C00W N00E C00J C00S -95.1(5) . . . . ?
S004 N00E C00J C00S 85.2(4) . . . . ?
C00P O005 C00L O00D -162.1(4) . . . . ?
C00P O005 C00L C00O 17.4(5) . . . . ?
C00X N00C C00N C00R 84.8(5) . . . . ?
S003 N00C C00N C00R -94.1(5) . . . . ?
C00X N00C C00N C00O -96.0(5) . . . . ?
S003 N00C C00N C00O 85.1(4) . . . . ?
C00R C00N C00O C010 2.7(6) . . . . ?
N00C C00N C00O C010 -176.5(4) . . . . ?
C00R C00N C00O C00L 178.0(4) . . . . ?
N00C C00N C00O C00L -1.2(6) . . . . ?
O00D C00L C00O C010 45.5(6) . . . . ?
O005 C00L C00O C010 -134.1(4) . . . . ?
O00D C00L C00O C00N -129.9(5) . . . . ?
O005 C00L C00O C00N 50.5(5) . . . . ?
C00L O005 C00P C00M 128.4(3) . . . . ?
C00L O005 C00P C00K -108.7(4) . . . . ?
C013 C00M C00P O005 -125.8(5) . . . . ?
I001 C00M C00P O005 58.0(4) . . . . ?
C013 C00M C00P C00K 114.1(5) . . . . ?
I001 C00M C00P C00K -62.2(4) . . . . ?
C00X C00K C00P O005 88.1(4) . . . . ?
C00X C00K C00P C00M -153.1(4) . . . . ?
C00O C00N C00R C00U -0.9(6) . . . . ?
N00C C00N C00R C00U 178.3(4) . . . . ?
C011 C00J C00S C00V 1.8(7) . . . . ?
N00E C00J C00S C00V -177.2(4) . . . . ?
C011 C00J C00S C00I 177.8(4) . . . . ?
N00E C00J C00S C00I -1.2(6) . . . . ?
O00A C00I C00S C00V 48.3(5) . . . . ?
O009 C00I C00S C00V -131.1(4) . . . . ?
O00A C00I C00S C00J -127.8(5) . . . . ?
O009 C00I C00S C00J 52.8(5) . . . . ?
O009 C00G C00T C00Y -124.7(4) . . . . ?
C012 C00G C00T C00Y 115.5(5) . . . . ?
O009 C00G C00T I002 58.8(3) . . . . ?
C012 C00G C00T I002 -61.0(4) . . . . ?
C00N C00R C00U C00Z -0.4(7) . . . . ?
C00J C00S C00V C015 -1.8(7) . . . . ?
C00I C00S C00V C015 -178.0(4) . . . . ?
C00J N00E C00W C012 89.4(5) . . . . ?
S004 N00E C00W C012 -91.0(4) . . . . ?
C00N N00C C00X C00K 89.9(5) . . . . ?
S003 N00C C00X C00K -91.1(4) . . . . ?
C00P C00K C00X N00C -53.3(5) . . . . ?
C00R C00U C00Z C010 -0.1(7) . . . . ?
C00N C00O C010 C00Z -3.2(6) . . . . ?
C00L C00O C010 C00Z -178.7(4) . . . . ?
C00U C00Z C010 C00O 1.9(7) . . . . ?
C00S C00J C011 C014 0.1(8) . . . . ?
N00E C00J C011 C014 179.1(5) . . . . ?
N00E C00W C012 C00G -53.7(5) . . . . ?
O009 C00G C012 C00W 87.9(4) . . . . ?
C00T C00G C012 C00W -153.5(4) . . . . ?
C00J C011 C014 C015 -2.0(9) . . . . ?
C00S C00V C015 C014 -0.1(7) . . . . ?
C011 C014 C015 C00V 2.1(9) . . . . ?
C01L C00F C01A C11 2.0(12) . . . . ?
S003 C00F C01A C11 177.5(7) . . . . ?
C01N C00F C01B C8 -4.3(15) . . . . ?
S003 C00F C01B C8 -178.1(8) . . . . ?
C01E C00Q C01C C01D 7.1(11) . . . . ?
C017 C00Q C01C C01D -180.0(7) . . . . ?
C00Q C01C C01D C00H 2.9(12) . . . . ?
C01H C00H C01D C01C -13.6(11) . . . . ?
S004 C00H C01D C01C 175.5(6) . . . . ?
C01C C00Q C01E C01H -6.2(12) . . . . ?
C017 C00Q C01E C01H -178.9(7) . . . . ?
C01I C00Q C01F C01G 0.2(14) . . . . ?
C017 C00Q C01F C01G -178.6(8) . . . . ?
C01J C00H C01G C01F 1.4(14) . . . . ?
S004 C00H C01G C01F -179.3(7) . . . . ?
C00Q C01F C01G C00H -0.5(16) . . . . ?
C01D C00H C01H C01E 14.7(10) . . . . ?
S004 C00H C01H C01E -174.3(6) . . . . ?
C00Q C01E C01H C00H -5.0(12) . . . . ?
C01F C00Q C01I C01J -0.8(14) . . . . ?
C017 C00Q C01I C01J 178.1(8) . . . . ?
C00Q C01I C01J C00H 1.5(14) . . . . ?
C01G C00H C01J C01I -1.9(13) . . . . ?
S004 C00H C01J C01I 178.7(7) . . . . ?
C11 C016 C01K C01L 7.5(12) . . . . ?
C018 C016 C01K C01L -179.6(7) . . . . ?
C016 C01K C01L C00F -2.9(12) . . . . ?
C01A C00F C01L C01K -1.7(11) . . . . ?
S003 C00F C01L C01K -177.6(6) . . . . ?
C8 C016 C01M C01N -20(2) . . . . ?
C018 C016 C01M C01N 175.2(12) . . . . ?
C01B C00F C01N C01M 4.9(18) . . . . ?
S003 C00F C01N C01M 178.9(11) . . . . ?
C016 C01M C01N C00F 7(2) . . . . ?
C00F C01B C8 C016 -8.5(16) . . . . ?
C01M C016 C8 C01B 20.2(17) . . . . ?
C018 C016 C8 C01B -174.1(10) . . . . ?
C018 C016 C11 C01A 179.8(9) . . . . ?
C01K C016 C11 C01A -7.8(14) . . . . ?
C00F C01A C11 C016 3.3(15) . . . . ?
