#------------------------------------------------------------------------------
#$Date: 2020-06-27 02:26:33 +0300 (Sat, 27 Jun 2020) $
#$Revision: 253499 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/85/4038534.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_4038534
loop_
_publ_author_name
'Mane, Vaijinath'
'Sivanandan, Sudheesh T.'
'Santana, Rafael G.'
'Beatriz, Adilson'
'da Silva Júnior, Eufrânio N'
'Namboothiri, Irishi N. N.'
_publ_section_title
;
 Synthesis of Densely Substituted Sulfonylfurans and Dihydrofurans via
 Cascade Reactions of α-Functionalized Nitroalkenes with β-Ketosulfones.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.0c00606
_journal_year                    2020
_chemical_formula_moiety         'C26 H32 N2 O8 S'
_chemical_formula_sum            'C26 H32 N2 O8 S'
_chemical_formula_weight         532.61
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2019-10-12
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2016.08.26 svn.r3337 for Rigaku Oxford Diffraction, GUI svn.r5221)
;
_cell_angle_alpha                90
_cell_angle_beta                 110.673(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.3582(8)
_cell_length_b                   11.1376(3)
_cell_length_c                   28.4519(10)
_cell_measurement_reflns_used    4475
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      3.0
_cell_volume                     6035.8(4)
_computing_cell_refinement
'CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)'
_computing_data_reduction
'CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
scan:
	Number of images: 214
	           Slice: -88.0000 - 19.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: -36.0000
	             XTD: 44.9856
	          2theta: -19.9528
scan:
	Number of images: 164
	           Slice: -101.0000 - -19.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: -108.0000
	             XTD: 44.9856
	          2theta: -19.9528
scan:
	Number of images: 61
	           Slice: 28.0000 - 58.5000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 72.0000
	             Phi: -180.0000
	             XTD: 44.9856
	          2theta: -19.9528
scan:
	Number of images: 225
	           Slice: -47.0000 - 65.5000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 72.0000
	             Phi: -108.0000
	             XTD: 44.9856
	          2theta: -19.9528
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       XPlain
_diffrn_orient_matrix_UB_11      -0.087302
_diffrn_orient_matrix_UB_12      0.163679
_diffrn_orient_matrix_UB_13      -0.184617
_diffrn_orient_matrix_UB_21      -0.083548
_diffrn_orient_matrix_UB_22      0.011747
_diffrn_orient_matrix_UB_23      -0.060675
_diffrn_orient_matrix_UB_31      0.076481
_diffrn_orient_matrix_UB_32      -0.064991
_diffrn_orient_matrix_UB_33      0.151118
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            18224
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.382
_diffrn_source                   MicroMax003_Mo
_diffrn_source_current           0.6
_diffrn_source_power             0.0
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0517
_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)+(0.0786P)²+5.2615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1534
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4212
_reflns_number_total             5294
_reflns_shell_number_unique_all  8510
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo0c00606_si_001.cif
_cod_data_source_block           inn-mvd-326_mo
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Numerical' was
changed to 'numerical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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               4038534
_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   0.992
_shelx_estimated_absorpt_t_min   0.970
_reflns_odcompleteness_completeness 90.37
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.15
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00P(H00P), C00Q(H00Q), C00W(H00W), C00X(H00X)
2.b Aromatic/amide H refined with riding coordinates:
 N00A(H00A), C00F(H00F), C00H(H00H), C00I(H00I), C00J(H00J), C00L(H00L),
 C00R(H00R), C00S(H00S), C00T(H00T), C00V(H00V)
2.c Idealised Me refined as rotating group:
 C00K(H00B,H00C,H00D), C00U(H00E,H00G,H00K), C00Y(H00M,H00N,H00O), C00Z(H,H00U,
 H00Y), C010(H01A,H01B,H01C), C011(H01D,H01E,H01F)
;
_shelx_shelxl_version_number     2018/3
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.396
_oxdiff_exptl_absorpt_empirical_full_min 0.470
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_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
S01 S 0.79273(3) 0.48744(5) 0.52455(2) 0.02549(18) Uani 1 1 d . . . . .
O002 O 0.73366(8) 0.56154(14) 0.49804(6) 0.0310(4) Uani 1 1 d . . . . .
O003 O 0.85418(8) 0.25741(13) 0.44376(6) 0.0276(4) Uani 1 1 d . . . . .
O004 O 0.59690(8) 0.29101(15) 0.34512(6) 0.0338(4) Uani 1 1 d . . . . .
O005 O 0.95432(9) 0.88991(14) 0.44871(7) 0.0379(4) Uani 1 1 d . . . . .
O006 O 0.74317(9) 0.16902(15) 0.29621(6) 0.0345(4) Uani 1 1 d . . . . .
O007 O 0.78640(9) 0.40597(14) 0.56212(6) 0.0355(4) Uani 1 1 d . . . . .
O008 O 0.65421(9) 0.42033(17) 0.31132(6) 0.0417(5) Uani 1 1 d . . . . .
O009 O 0.85478(10) 0.23689(19) 0.32713(7) 0.0458(5) Uani 1 1 d . . . . .
N00A N 0.71070(10) 0.27284(17) 0.36616(7) 0.0254(4) Uani 1 1 d . . . . .
H00A H 0.706938 0.217739 0.387229 0.030 Uiso 1 1 calc R . . . .
N00B N 0.77498(10) 0.29612(17) 0.36167(6) 0.0250(4) Uani 1 1 d . . . . .
C00C C 0.65340(12) 0.3362(2) 0.33758(8) 0.0266(5) Uani 1 1 d . . . . .
C00D C 0.91382(13) 0.7884(2) 0.43941(9) 0.0293(5) Uani 1 1 d . . . . .
C00E C 0.84321(11) 0.29629(19) 0.48593(8) 0.0234(5) Uani 1 1 d . . . . .
C00F C 0.91469(13) 0.5740(2) 0.44944(9) 0.0299(5) Uani 1 1 d . . . . .
H00F H 0.940256 0.501522 0.459882 0.036 Uiso 1 1 calc R . . . .
C00G C 0.84166(12) 0.57066(19) 0.42891(8) 0.0243(5) Uani 1 1 d . . . . .
C00H C 0.80605(13) 0.6776(2) 0.41294(8) 0.0296(5) Uani 1 1 d . . . . .
H00H H 0.756269 0.676615 0.398364 0.036 Uiso 1 1 calc R . . . .
C00I C 0.84140(13) 0.7866(2) 0.41770(9) 0.0302(5) Uani 1 1 d . . . . .
H00I H 0.816027 0.858860 0.406169 0.036 Uiso 1 1 calc R . . . .
C00J C 0.95026(14) 0.6812(2) 0.45477(9) 0.0337(6) Uani 1 1 d . . . . .
H00J H 1.000074 0.682070 0.469053 0.040 Uiso 1 1 calc R . . . .
C00K C 0.86668(12) 0.2101(2) 0.52830(8) 0.0288(5) Uani 1 1 d . . . . .
H00B H 0.835336 0.140357 0.520564 0.043 Uiso 1 1 calc GR . . . .
H00C H 0.865540 0.249133 0.558881 0.043 Uiso 1 1 calc GR . . . .
H00D H 0.914689 0.183926 0.533487 0.043 Uiso 1 1 calc GR . . . .
C00L C 0.86103(13) 0.7028(2) 0.54271(9) 0.0298(5) Uani 1 1 d . . . . .
H00L H 0.819050 0.735727 0.519488 0.036 Uiso 1 1 calc R . . . .
C00M C 0.81406(11) 0.40542(19) 0.48027(8) 0.0240(5) Uani 1 1 d . . . . .
C00N C 0.86528(12) 0.5816(2) 0.55418(8) 0.0264(5) Uani 1 1 d . . . . .
C00O C 0.79610(13) 0.2317(2) 0.32756(8) 0.0296(5) Uani 1 1 d . . . . .
C00P C 0.82828(12) 0.3490(2) 0.40424(8) 0.0257(5) Uani 1 1 d . . . . .
H00P H 0.867997 0.376440 0.393969 0.031 Uiso 1 1 calc R . . . .
C00Q C 0.80245(12) 0.45547(19) 0.42791(8) 0.0240(5) Uani 1 1 d . . . . .
H00Q H 0.751132 0.468405 0.409518 0.029 Uiso 1 1 calc R . . . .
C00R C 0.91851(14) 0.7752(2) 0.56542(9) 0.0388(6) Uani 1 1 d . . . . .
H00R H 0.916066 0.858489 0.557811 0.047 Uiso 1 1 calc R . . . .
C00S C 0.98308(14) 0.6068(3) 0.61083(11) 0.0470(7) Uani 1 1 d . . . . .
H00S H 1.024931 0.574533 0.634453 0.056 Uiso 1 1 calc R . . . .
C00T C 0.97955(15) 0.7274(3) 0.59913(10) 0.0446(7) Uani 1 1 d . . . . .
H00T H 1.019138 0.777618 0.614286 0.053 Uiso 1 1 calc R . . . .
C00U C 0.91795(16) 1.0025(2) 0.44036(11) 0.0409(7) Uani 1 1 d . . . . .
H00E H 0.892374 1.013227 0.404310 0.061 Uiso 1 1 calc GR . . . .
H00G H 0.951881 1.067857 0.452798 0.061 Uiso 1 1 calc GR . . . .
H00K H 0.884710 1.003286 0.458251 0.061 Uiso 1 1 calc GR . . . .
C00V C 0.92618(14) 0.5325(2) 0.58842(10) 0.0378(6) Uani 1 1 d . . . . .
H00V H 0.928655 0.449371 0.596294 0.045 Uiso 1 1 calc R . . . .
C00W C 0.76036(15) 0.0916(3) 0.26009(9) 0.0434(7) Uani 1 1 d . . . . .
H00W H 0.797867 0.130470 0.250237 0.052 Uiso 1 1 calc R . . . .
C00X C 0.53072(13) 0.3551(3) 0.32047(10) 0.0433(7) Uani 1 1 d . . . . .
H00X H 0.529570 0.384693 0.287003 0.052 Uiso 1 1 calc R . . . .
C00Y C 0.69384(19) 0.0828(3) 0.21494(11) 0.0624(9) Uani 1 1 d . . . . .
H00M H 0.656710 0.047128 0.224876 0.094 Uiso 1 1 calc GR . . . .
H00N H 0.702069 0.032330 0.189344 0.094 Uiso 1 1 calc GR . . . .
H00O H 0.679442 0.163238 0.201186 0.094 Uiso 1 1 calc GR . . . .
C00Z C 0.52603(18) 0.4615(3) 0.35216(11) 0.0576(9) Uani 1 1 d . . . . .
H00U H 0.526964 0.433284 0.385012 0.086 Uiso 1 1 calc GR . . . .
H00Y H 0.482141 0.504969 0.335273 0.086 Uiso 1 1 calc GR . . . .
H H 0.565945 0.515206 0.356724 0.086 Uiso 1 1 calc GR . . . .
C010 C 0.47337(16) 0.2643(4) 0.31260(13) 0.0666(10) Uani 1 1 d . . . . .
H01A H 0.480139 0.197784 0.292218 0.100 Uiso 1 1 calc GR . . . .
H01B H 0.427772 0.302205 0.295232 0.100 Uiso 1 1 calc GR . . . .
H01C H 0.474753 0.233567 0.345213 0.100 Uiso 1 1 calc GR . . . .
C011 C 0.7858(2) -0.0267(3) 0.28413(12) 0.0677(10) Uani 1 1 d . . . . .
H01D H 0.826802 -0.014377 0.314736 0.102 Uiso 1 1 calc GR . . . .
H01E H 0.798926 -0.077537 0.260746 0.102 Uiso 1 1 calc GR . . . .
H01F H 0.748431 -0.065857 0.292713 0.102 Uiso 1 1 calc GR . . . .
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
O002 S01 O007 118.31(10) . . ?
O002 S01 C00M 107.46(10) . . ?
O002 S01 C00N 108.34(10) . . ?
O007 S01 C00M 108.57(10) . . ?
O007 S01 C00N 107.37(10) . . ?
C00M S01 C00N 106.18(11) . . ?
C00E O003 C00P 109.03(16) . . ?
C00C O004 C00X 115.87(19) . . ?
C00D O005 C00U 116.7(2) . . ?
C00O O006 C00W 116.1(2) . . ?
N00B N00A H00A 120.4 . . ?
C00C N00A H00A 120.4 . . ?
C00C N00A N00B 119.17(18) . . ?
N00A N00B C00O 120.19(18) . . ?
N00A N00B C00P 117.17(17) . . ?
C00O N00B C00P 118.16(19) . . ?
O004 C00C N00A 108.25(19) . . ?
O008 C00C O004 126.4(2) . . ?
O008 C00C N00A 125.4(2) . . ?
O005 C00D C00I 125.0(2) . . ?
O005 C00D C00J 115.4(2) . . ?
C00I C00D C00J 119.6(2) . . ?
O003 C00E C00K 113.80(19) . . ?
C00M C00E O003 112.69(19) . . ?
C00M C00E C00K 133.5(2) . . ?
C00G C00F H00F 119.6 . . ?
C00J C00F H00F 119.6 . . ?
C00J C00F C00G 120.8(2) . . ?
C00F C00G C00Q 120.74(19) . . ?
C00H C00G C00F 118.2(2) . . ?
C00H C00G C00Q 120.9(2) . . ?
C00G C00H H00H 119.2 . . ?
C00G C00H C00I 121.7(2) . . ?
C00I C00H H00H 119.2 . . ?
C00D C00I C00H 119.3(2) . . ?
C00D C00I H00I 120.4 . . ?
C00H C00I H00I 120.4 . . ?
C00D C00J H00J 119.7 . . ?
C00F C00J C00D 120.5(2) . . ?
C00F C00J H00J 119.7 . . ?
C00E C00K H00B 109.5 . . ?
C00E C00K H00C 109.5 . . ?
C00E C00K H00D 109.5 . . ?
H00B C00K H00C 109.5 . . ?
H00B C00K H00D 109.5 . . ?
H00C C00K H00D 109.5 . . ?
C00N C00L H00L 120.4 . . ?
C00R C00L H00L 120.4 . . ?
C00R C00L C00N 119.2(2) . . ?
C00E C00M S01 127.36(17) . . ?
C00E C00M C00Q 110.98(19) . . ?
C00Q C00M S01 121.64(16) . . ?
C00L C00N S01 119.65(18) . . ?
C00L C00N C00V 121.0(2) . . ?
C00V C00N S01 119.38(18) . . ?
O006 C00O N00B 111.2(2) . . ?
O009 C00O O006 126.3(2) . . ?
O009 C00O N00B 122.4(2) . . ?
O003 C00P H00P 109.1 . . ?
O003 C00P C00Q 106.53(17) . . ?
N00B C00P O003 108.72(17) . . ?
N00B C00P H00P 109.1 . . ?
N00B C00P C00Q 114.21(18) . . ?
C00Q C00P H00P 109.1 . . ?
C00G C00Q C00M 113.18(18) . . ?
C00G C00Q C00P 113.75(19) . . ?
C00G C00Q H00Q 109.6 . . ?
C00M C00Q C00P 100.69(17) . . ?
C00M C00Q H00Q 109.6 . . ?
C00P C00Q H00Q 109.6 . . ?
C00L C00R H00R 119.8 . . ?
C00L C00R C00T 120.5(2) . . ?
C00T C00R H00R 119.8 . . ?
C00T C00S H00S 119.7 . . ?
C00T C00S C00V 120.5(3) . . ?
C00V C00S H00S 119.7 . . ?
C00R C00T H00T 120.0 . . ?
C00S C00T C00R 120.0(3) . . ?
C00S C00T H00T 120.0 . . ?
O005 C00U H00E 109.5 . . ?
O005 C00U H00G 109.5 . . ?
O005 C00U H00K 109.5 . . ?
H00E C00U H00G 109.5 . . ?
H00E C00U H00K 109.5 . . ?
H00G C00U H00K 109.5 . . ?
C00N C00V H00V 120.6 . . ?
C00S C00V C00N 118.9(2) . . ?
C00S C00V H00V 120.6 . . ?
O006 C00W H00W 109.6 . . ?
O006 C00W C00Y 105.6(2) . . ?
O006 C00W C011 109.0(2) . . ?
C00Y C00W H00W 109.6 . . ?
C011 C00W H00W 109.6 . . ?
C011 C00W C00Y 113.3(3) . . ?
O004 C00X H00X 108.9 . . ?
O004 C00X C00Z 109.7(2) . . ?
O004 C00X C010 106.1(2) . . ?
C00Z C00X H00X 108.9 . . ?
C010 C00X H00X 108.9 . . ?
C010 C00X C00Z 114.1(3) . . ?
C00W C00Y H00M 109.5 . . ?
C00W C00Y H00N 109.5 . . ?
C00W C00Y H00O 109.5 . . ?
H00M C00Y H00N 109.5 . . ?
H00M C00Y H00O 109.5 . . ?
H00N C00Y H00O 109.5 . . ?
C00X C00Z H00U 109.5 . . ?
C00X C00Z H00Y 109.5 . . ?
C00X C00Z H 109.5 . . ?
H00U C00Z H00Y 109.5 . . ?
H00U C00Z H 109.5 . . ?
H00Y C00Z H 109.5 . . ?
C00X C010 H01A 109.5 . . ?
C00X C010 H01B 109.5 . . ?
C00X C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00W C011 H01D 109.5 . . ?
C00W C011 H01E 109.5 . . ?
C00W C011 H01F 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
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
S01 O002 1.4339(16) . ?
S01 O007 1.4423(16) . ?
S01 C00M 1.731(2) . ?
S01 C00N 1.764(2) . ?
O003 C00E 1.366(3) . ?
O003 C00P 1.471(3) . ?
O004 C00C 1.340(3) . ?
O004 C00X 1.466(3) . ?
O005 C00D 1.368(3) . ?
O005 C00U 1.432(3) . ?
O006 C00O 1.329(3) . ?
O006 C00W 1.475(3) . ?
O008 C00C 1.202(3) . ?
O009 C00O 1.200(3) . ?
N00A H00A 0.8800 . ?
N00A N00B 1.383(3) . ?
N00A C00C 1.360(3) . ?
N00B C00O 1.391(3) . ?
N00B C00P 1.436(3) . ?
C00D C00I 1.383(3) . ?
C00D C00J 1.392(3) . ?
C00E C00K 1.482(3) . ?
C00E C00M 1.337(3) . ?
C00F H00F 0.9500 . ?
C00F C00G 1.393(3) . ?
C00F C00J 1.377(3) . ?
C00G C00H 1.385(3) . ?
C00G C00Q 1.506(3) . ?
C00H H00H 0.9500 . ?
C00H C00I 1.393(3) . ?
C00I H00I 0.9500 . ?
C00J H00J 0.9500 . ?
C00K H00B 0.9800 . ?
C00K H00C 0.9800 . ?
C00K H00D 0.9800 . ?
C00L H00L 0.9500 . ?
C00L C00N 1.385(3) . ?
C00L C00R 1.379(3) . ?
C00M C00Q 1.529(3) . ?
C00N C00V 1.390(3) . ?
C00P H00P 1.0000 . ?
C00P C00Q 1.545(3) . ?
C00Q H00Q 1.0000 . ?
C00R H00R 0.9500 . ?
C00R C00T 1.381(4) . ?
C00S H00S 0.9500 . ?
C00S C00T 1.380(4) . ?
C00S C00V 1.382(4) . ?
C00T H00T 0.9500 . ?
C00U H00E 0.9800 . ?
C00U H00G 0.9800 . ?
C00U H00K 0.9800 . ?
C00V H00V 0.9500 . ?
C00W H00W 1.0000 . ?
C00W C00Y 1.505(4) . ?
C00W C011 1.491(4) . ?
C00X H00X 1.0000 . ?
C00X C00Z 1.512(4) . ?
C00X C010 1.501(4) . ?
C00Y H00M 0.9800 . ?
C00Y H00N 0.9800 . ?
C00Y H00O 0.9800 . ?
C00Z H00U 0.9800 . ?
C00Z H00Y 0.9800 . ?
C00Z H 0.9800 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H01D 0.9800 . ?
C011 H01E 0.9800 . ?
C011 H01F 0.9800 . ?
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
S01 C00M C00Q C00G 59.1(2) . . . . ?
S01 C00M C00Q C00P -179.17(16) . . . . ?
S01 C00N C00V C00S 179.0(2) . . . . ?
O002 S01 C00M C00E -150.3(2) . . . . ?
O002 S01 C00M C00Q 31.5(2) . . . . ?
O002 S01 C00N C00L -10.2(2) . . . . ?
O002 S01 C00N C00V 170.41(19) . . . . ?
O003 C00E C00M S01 -179.12(16) . . . . ?
O003 C00E C00M C00Q -0.8(3) . . . . ?
O003 C00P C00Q C00G 118.37(19) . . . . ?
O003 C00P C00Q C00M -3.0(2) . . . . ?
O005 C00D C00I C00H -176.3(2) . . . . ?
O005 C00D C00J C00F 177.0(2) . . . . ?
O007 S01 C00M C00E -21.2(2) . . . . ?
O007 S01 C00M C00Q 160.57(17) . . . . ?
O007 S01 C00N C00L -139.01(18) . . . . ?
O007 S01 C00N C00V 41.6(2) . . . . ?
N00A N00B C00O O006 12.0(3) . . . . ?
N00A N00B C00O O009 -169.5(2) . . . . ?
N00A N00B C00P O003 72.6(2) . . . . ?
N00A N00B C00P C00Q -46.2(3) . . . . ?
N00B N00A C00C O004 174.65(17) . . . . ?
N00B N00A C00C O008 -7.3(3) . . . . ?
N00B C00P C00Q C00G -121.6(2) . . . . ?
N00B C00P C00Q C00M 117.03(19) . . . . ?
C00C O004 C00X C00Z -82.7(3) . . . . ?
C00C O004 C00X C010 153.6(2) . . . . ?
C00C N00A N00B C00O -91.2(2) . . . . ?
C00C N00A N00B C00P 112.9(2) . . . . ?
C00E O003 C00P N00B -120.68(19) . . . . ?
C00E O003 C00P C00Q 2.8(2) . . . . ?
C00E C00M C00Q C00G -119.4(2) . . . . ?
C00E C00M C00Q C00P 2.4(2) . . . . ?
C00F C00G C00H C00I -1.0(3) . . . . ?
C00F C00G C00Q C00M 61.7(3) . . . . ?
C00F C00G C00Q C00P -52.5(3) . . . . ?
C00G C00F C00J C00D -0.4(4) . . . . ?
C00G C00H C00I C00D -0.7(3) . . . . ?
C00H C00G C00Q C00M -113.5(2) . . . . ?
C00H C00G C00Q C00P 132.4(2) . . . . ?
C00I C00D C00J C00F -1.3(4) . . . . ?
C00J C00D C00I C00H 1.8(3) . . . . ?
C00J C00F C00G C00H 1.5(3) . . . . ?
C00J C00F C00G C00Q -173.7(2) . . . . ?
C00K C00E C00M S01 0.0(4) . . . . ?
C00K C00E C00M C00Q 178.4(2) . . . . ?
C00L C00N C00V C00S -0.4(4) . . . . ?
C00L C00R C00T C00S -0.9(4) . . . . ?
C00M S01 C00N C00L 105.00(19) . . . . ?
C00M S01 C00N C00V -74.4(2) . . . . ?
C00N S01 C00M C00E 93.9(2) . . . . ?
C00N S01 C00M C00Q -84.26(19) . . . . ?
C00N C00L C00R C00T 0.1(4) . . . . ?
C00O O006 C00W C00Y -151.6(2) . . . . ?
C00O O006 C00W C011 86.3(3) . . . . ?
C00O N00B C00P O003 -83.7(2) . . . . ?
C00O N00B C00P C00Q 157.48(19) . . . . ?
C00P O003 C00E C00K 179.34(18) . . . . ?
C00P O003 C00E C00M -1.4(2) . . . . ?
C00P N00B C00O O006 167.61(18) . . . . ?
C00P N00B C00O O009 -13.9(3) . . . . ?
C00Q C00G C00H C00I 174.3(2) . . . . ?
C00R C00L C00N S01 -178.84(18) . . . . ?
C00R C00L C00N C00V 0.6(3) . . . . ?
C00T C00S C00V C00N -0.4(4) . . . . ?
C00U O005 C00D C00I 7.3(3) . . . . ?
C00U O005 C00D C00J -170.9(2) . . . . ?
C00V C00S C00T C00R 1.0(4) . . . . ?
C00W O006 C00O O009 4.9(4) . . . . ?
C00W O006 C00O N00B -176.66(19) . . . . ?
C00X O004 C00C O008 -3.0(3) . . . . ?
C00X O004 C00C N00A 174.99(18) . . . . ?
