# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3a
_database_code_depnum_ccdc_archive 'CCDC 1970628'
loop_
_audit_author_name
_audit_author_address
'wei yongsheng'
;shandong
China
;
_audit_update_record             
;
2019-12-07 deposited with the CCDC.	2023-01-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H28 N2 O6 S'
_chemical_formula_weight         424.50

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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.1166(3)
_cell_length_b                   13.9920(6)
_cell_length_c                   19.8075(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2249.49(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4958
_cell_measurement_theta_min      3.87
_cell_measurement_theta_max      68.49

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_F_000             904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.593
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10404
_diffrn_reflns_av_unetI/netI     0.1278
_diffrn_reflns_av_R_equivalents  0.1263
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.868
_diffrn_reflns_theta_max         66.572
_diffrn_reflns_theta_full        66.572
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             3894
_reflns_number_gt                3054
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.712
_reflns_Friedel_fraction_max     0.954
_reflns_Friedel_fraction_full    0.954

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1776P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1004 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         3894
_refine_ls_number_parameters     267
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0927
_refine_ls_wR_factor_ref         0.2395
_refine_ls_wR_factor_gt          0.2105
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
S001 S 0.8434(2) 0.51150(11) 0.52543(8) 0.0371(5) Uani 1 1 d . . . . .
O002 O 0.1191(6) 0.4556(3) 0.7669(3) 0.0401(12) Uani 1 1 d . . . . .
O003 O 0.4851(7) 0.2930(3) 0.6813(3) 0.0418(12) Uani 1 1 d . . . . .
O004 O 0.0530(6) 0.3751(4) 0.6735(3) 0.0483(14) Uani 1 1 d . . . . .
O005 O 0.3888(6) 0.3607(3) 0.5863(3) 0.0389(11) Uani 1 1 d . . . . .
N006 N 0.6843(6) 0.5138(4) 0.6377(3) 0.0331(11) Uani 1 1 d . . . . .
O007 O 0.7073(8) 0.5642(5) 0.4993(3) 0.0527(15) Uani 1 1 d . . . . .
O008 O 0.9160(8) 0.4368(4) 0.4868(3) 0.0498(14) Uani 1 1 d . . . . .
N009 N 0.7814(7) 0.4569(4) 0.5947(3) 0.0360(12) Uani 1 1 d . . . . .
H009 H 0.8064 0.3986 0.6038 0.043 Uiso 1 1 calc R U . . .
C00A C 0.4102(8) 0.3551(4) 0.6526(3) 0.0310(13) Uani 1 1 d . . . . .
C00B C 0.1550(9) 0.4183(4) 0.7063(4) 0.0333(13) Uani 1 1 d . . . . .
C00C C 0.6756(7) 0.4848(4) 0.6987(4) 0.0331(14) Uani 1 1 d . . . . .
H00C H 0.7409 0.4342 0.7133 0.040 Uiso 1 1 calc R U . . .
C00D C 0.3300(7) 0.4390(4) 0.6880(3) 0.0259(12) Uani 1 1 d . . . . .
H00D H 0.3327 0.4945 0.6578 0.031 Uiso 1 1 calc R U . . .
C00E C 0.5597(8) 0.5328(5) 0.7462(4) 0.0352(15) Uani 1 1 d . . . . .
H00E H 0.5221 0.5923 0.7251 0.042 Uiso 1 1 calc R U . . .
C00F C 1.2886(11) 0.6237(6) 0.5617(4) 0.0486(19) Uani 1 1 d . . . . .
H00F H 1.3977 0.6052 0.5557 0.058 Uiso 1 1 calc R U . . .
C00G C 0.4086(7) 0.4668(4) 0.7557(3) 0.0275(12) Uani 1 1 d . . . . .
H00G H 0.4457 0.4082 0.7781 0.033 Uiso 1 1 calc R U . . .
C00H C 1.1623(10) 0.5628(5) 0.5419(4) 0.0390(15) Uani 1 1 d . . . . .
H00H H 1.1868 0.5033 0.5235 0.047 Uiso 1 1 calc R U . . .
C00I C 0.9632(11) 0.6803(6) 0.5756(5) 0.051(2) Uani 1 1 d . . . . .
H00I H 0.8543 0.7004 0.5789 0.062 Uiso 1 1 calc R U . . .
C00J C 0.2622(8) 0.5076(5) 0.7962(3) 0.0330(13) Uani 1 1 d . . . . .
C00K C 1.2532(12) 0.7125(6) 0.5907(5) 0.053(2) Uani 1 1 d . . . . .
C00L C 0.2313(9) 0.6134(5) 0.7840(4) 0.0443(18) Uani 1 1 d . . . . .
H00A H 0.3254 0.6495 0.7984 0.067 Uiso 1 1 calc R U . . .
H00B H 0.1361 0.6334 0.8091 0.067 Uiso 1 1 calc R U . . .
H00J H 0.2128 0.6241 0.7367 0.067 Uiso 1 1 calc R U . . .
C00M C 0.4636(13) 0.2840(5) 0.5469(4) 0.052(2) Uani 1 1 d . . . . .
H00K H 0.4048 0.2246 0.5545 0.062 Uiso 1 1 calc R U . . .
H00L H 0.5774 0.2751 0.5605 0.062 Uiso 1 1 calc R U . . .
C00N C 0.6446(10) 0.5581(7) 0.8132(5) 0.056(2) Uani 1 1 d . . . . .
H00M H 0.5664 0.5894 0.8429 0.067 Uiso 1 1 calc R U . . .
H00N H 0.6821 0.5001 0.8351 0.067 Uiso 1 1 calc R U . . .
C00O C 1.0014(8) 0.5907(4) 0.5497(3) 0.0330(14) Uani 1 1 d . . . . .
C00P C 0.4554(14) 0.3104(6) 0.4749(5) 0.059(2) Uani 1 1 d . . . . .
H00O H 0.5114 0.2630 0.4484 0.089 Uiso 1 1 calc R U . . .
H00P H 0.5071 0.3714 0.4684 0.089 Uiso 1 1 calc R U . . .
H00Q H 0.3422 0.3140 0.4610 0.089 Uiso 1 1 calc R U . . .
C00Q C 1.0912(15) 0.7391(6) 0.5964(6) 0.066(3) Uani 1 1 d . . . . .
H00R H 1.0663 0.7985 0.6148 0.079 Uiso 1 1 calc R U . . .
C00R C 0.2622(11) 0.4808(7) 0.8701(4) 0.0540(19) Uani 1 1 d . . . . .
H00S H 0.3460 0.5165 0.8932 0.081 Uiso 1 1 calc R U . . .
H00T H 0.2841 0.4137 0.8746 0.081 Uiso 1 1 calc R U . . .
H00U H 0.1566 0.4952 0.8894 0.081 Uiso 1 1 calc R U . . .
C00S C 0.7907(12) 0.6240(11) 0.8008(9) 0.097(5) Uani 1 1 d . . . . .
H00V H 0.8403 0.6408 0.8432 0.146 Uiso 1 1 calc R U . . .
H00W H 0.7537 0.6809 0.7783 0.146 Uiso 1 1 calc R U . . .
H00X H 0.8703 0.5918 0.7730 0.146 Uiso 1 1 calc R U . . .
C00T C 1.3929(17) 0.7742(8) 0.6143(8) 0.091(5) Uani 1 1 d . . . . .
H00Y H 1.3604 0.8401 0.6125 0.136 Uiso 1 1 calc R U . . .
H H 1.4868 0.7643 0.5857 0.136 Uiso 1 1 calc R U . . .
HA H 1.4208 0.7576 0.6600 0.136 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
S001 O008 1.423(6) . ?
S001 O007 1.426(6) . ?
S001 N009 1.649(6) . ?
S001 C00O 1.762(7) . ?
O002 C00B 1.342(9) . ?
O002 C00J 1.488(8) . ?
O003 C00A 1.203(8) . ?
O004 C00B 1.214(9) . ?
O005 C00A 1.327(9) . ?
O005 C00M 1.458(9) . ?
N006 C00C 1.277(10) . ?
N006 N009 1.407(8) . ?
N009 H009 0.8600 . ?
C00A C00D 1.515(9) . ?
C00B C00D 1.494(10) . ?
C00C C00E 1.490(10) . ?
C00C H00C 0.9300 . ?
C00D C00G 1.536(8) . ?
C00D H00D 0.9800 . ?
C00E C00N 1.538(11) . ?
C00E C00G 1.547(9) . ?
C00E H00E 0.9800 . ?
C00F C00H 1.389(11) . ?
C00F C00K 1.399(14) . ?
C00F H00F 0.9300 . ?
C00G C00J 1.543(8) . ?
C00G H00G 0.9800 . ?
C00H C00O 1.372(11) . ?
C00H H00H 0.9300 . ?
C00I C00Q 1.389(13) . ?
C00I C00O 1.389(10) . ?
C00I H00I 0.9300 . ?
C00J C00R 1.510(11) . ?
C00J C00L 1.521(11) . ?
C00K C00Q 1.371(16) . ?
C00K C00T 1.500(12) . ?
C00L H00A 0.9600 . ?
C00L H00B 0.9600 . ?
C00L H00J 0.9600 . ?
C00M C00P 1.476(13) . ?
C00M H00K 0.9700 . ?
C00M H00L 0.9700 . ?
C00N C00S 1.522(15) . ?
C00N H00M 0.9700 . ?
C00N H00N 0.9700 . ?
C00P H00O 0.9600 . ?
C00P H00P 0.9600 . ?
C00P H00Q 0.9600 . ?
C00Q H00R 0.9300 . ?
C00R H00S 0.9600 . ?
C00R H00T 0.9600 . ?
C00R H00U 0.9600 . ?
C00S H00V 0.9600 . ?
C00S H00W 0.9600 . ?
C00S H00X 0.9600 . ?
C00T H00Y 0.9600 . ?
C00T H 0.9600 . ?
C00T HA 0.9600 . ?

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
O008 S001 O007 120.3(4) . . ?
O008 S001 N009 103.5(3) . . ?
O007 S001 N009 107.8(3) . . ?
O008 S001 C00O 107.9(3) . . ?
O007 S001 C00O 109.7(3) . . ?
N009 S001 C00O 106.7(3) . . ?
C00B O002 C00J 111.7(5) . . ?
C00A O005 C00M 115.6(6) . . ?
C00C N006 N009 115.0(5) . . ?
N006 N009 S001 114.3(4) . . ?
N006 N009 H009 122.8 . . ?
S001 N009 H009 122.8 . . ?
O003 C00A O005 125.2(6) . . ?
O003 C00A C00D 124.0(6) . . ?
O005 C00A C00D 110.8(5) . . ?
O004 C00B O002 121.7(7) . . ?
O004 C00B C00D 128.0(7) . . ?
O002 C00B C00D 110.4(5) . . ?
N006 C00C C00E 119.2(6) . . ?
N006 C00C H00C 120.4 . . ?
C00E C00C H00C 120.4 . . ?
C00B C00D C00A 111.7(5) . . ?
C00B C00D C00G 103.5(5) . . ?
C00A C00D C00G 114.9(5) . . ?
C00B C00D H00D 108.8 . . ?
C00A C00D H00D 108.8 . . ?
C00G C00D H00D 108.8 . . ?
C00C C00E C00N 111.5(6) . . ?
C00C C00E C00G 108.0(5) . . ?
C00N C00E C00G 112.7(7) . . ?
C00C C00E H00E 108.2 . . ?
C00N C00E H00E 108.2 . . ?
C00G C00E H00E 108.2 . . ?
C00H C00F C00K 120.6(8) . . ?
C00H C00F H00F 119.7 . . ?
C00K C00F H00F 119.7 . . ?
C00D C00G C00J 103.2(5) . . ?
C00D C00G C00E 111.9(5) . . ?
C00J C00G C00E 116.9(5) . . ?
C00D C00G H00G 108.1 . . ?
C00J C00G H00G 108.1 . . ?
C00E C00G H00G 108.1 . . ?
C00O C00H C00F 119.7(7) . . ?
C00O C00H H00H 120.1 . . ?
C00F C00H H00H 120.1 . . ?
C00Q C00I C00O 118.5(9) . . ?
C00Q C00I H00I 120.7 . . ?
C00O C00I H00I 120.7 . . ?
O002 C00J C00R 104.9(6) . . ?
O002 C00J C00L 106.6(5) . . ?
C00R C00J C00L 113.4(6) . . ?
O002 C00J C00G 102.5(5) . . ?
C00R C00J C00G 114.3(6) . . ?
C00L C00J C00G 113.9(6) . . ?
C00Q C00K C00F 118.2(7) . . ?
C00Q C00K C00T 122.8(10) . . ?
C00F C00K C00T 118.9(10) . . ?
C00J C00L H00A 109.5 . . ?
C00J C00L H00B 109.5 . . ?
H00A C00L H00B 109.5 . . ?
C00J C00L H00J 109.5 . . ?
H00A C00L H00J 109.5 . . ?
H00B C00L H00J 109.5 . . ?
O005 C00M C00P 108.3(7) . . ?
O005 C00M H00K 110.0 . . ?
C00P C00M H00K 110.0 . . ?
O005 C00M H00L 110.0 . . ?
C00P C00M H00L 110.0 . . ?
H00K C00M H00L 108.4 . . ?
C00S C00N C00E 110.4(9) . . ?
C00S C00N H00M 109.6 . . ?
C00E C00N H00M 109.6 . . ?
C00S C00N H00N 109.6 . . ?
C00E C00N H00N 109.6 . . ?
H00M C00N H00N 108.1 . . ?
C00H C00O C00I 120.7(7) . . ?
C00H C00O S001 118.9(5) . . ?
C00I C00O S001 120.4(6) . . ?
C00M C00P H00O 109.5 . . ?
C00M C00P H00P 109.5 . . ?
H00O C00P H00P 109.5 . . ?
C00M C00P H00Q 109.5 . . ?
H00O C00P H00Q 109.5 . . ?
H00P C00P H00Q 109.5 . . ?
C00K C00Q C00I 122.1(8) . . ?
C00K C00Q H00R 118.9 . . ?
C00I C00Q H00R 118.9 . . ?
C00J C00R H00S 109.5 . . ?
C00J C00R H00T 109.5 . . ?
H00S C00R H00T 109.5 . . ?
C00J C00R H00U 109.5 . . ?
H00S C00R H00U 109.5 . . ?
H00T C00R H00U 109.5 . . ?
C00N C00S H00V 109.5 . . ?
C00N C00S H00W 109.5 . . ?
H00V C00S H00W 109.5 . . ?
C00N C00S H00X 109.5 . . ?
H00V C00S H00X 109.5 . . ?
H00W C00S H00X 109.5 . . ?
C00K C00T H00Y 109.5 . . ?
C00K C00T H 109.5 . . ?
H00Y C00T H 109.5 . . ?
C00K C00T HA 109.5 . . ?
H00Y C00T HA 109.5 . . ?
H C00T HA 109.5 . . ?

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
C00C N006 N009 S001 -160.3(5) . . . . ?
O008 S001 N009 N006 -171.7(5) . . . . ?
O007 S001 N009 N006 -43.2(6) . . . . ?
C00O S001 N009 N006 74.6(5) . . . . ?
C00M O005 C00A O003 0.2(10) . . . . ?
C00M O005 C00A C00D 179.1(6) . . . . ?
C00J O002 C00B O004 -178.3(6) . . . . ?
C00J O002 C00B C00D 1.4(7) . . . . ?
N009 N006 C00C C00E -172.5(5) . . . . ?
O004 C00B C00D C00A -39.0(9) . . . . ?
O002 C00B C00D C00A 141.3(5) . . . . ?
O004 C00B C00D C00G -163.2(6) . . . . ?
O002 C00B C00D C00G 17.2(6) . . . . ?
O003 C00A C00D C00B -91.4(8) . . . . ?
O005 C00A C00D C00B 89.7(6) . . . . ?
O003 C00A C00D C00G 26.1(9) . . . . ?
O005 C00A C00D C00G -152.8(5) . . . . ?
N006 C00C C00E C00N -131.8(7) . . . . ?
N006 C00C C00E C00G 103.9(7) . . . . ?
C00B C00D C00G C00J -27.6(6) . . . . ?
C00A C00D C00G C00J -149.7(5) . . . . ?
C00B C00D C00G C00E -154.2(5) . . . . ?
C00A C00D C00G C00E 83.7(6) . . . . ?
C00C C00E C00G C00D -54.1(7) . . . . ?
C00N C00E C00G C00D -177.6(5) . . . . ?
C00C C00E C00G C00J -172.7(5) . . . . ?
C00N C00E C00G C00J 63.7(8) . . . . ?
C00K C00F C00H C00O 1.2(11) . . . . ?
C00B O002 C00J C00R -138.8(6) . . . . ?
C00B O002 C00J C00L 100.7(6) . . . . ?
C00B O002 C00J C00G -19.2(7) . . . . ?
C00D C00G C00J O002 28.1(6) . . . . ?
C00E C00G C00J O002 151.4(5) . . . . ?
C00D C00G C00J C00R 141.0(6) . . . . ?
C00E C00G C00J C00R -95.7(8) . . . . ?
C00D C00G C00J C00L -86.5(6) . . . . ?
C00E C00G C00J C00L 36.8(8) . . . . ?
C00H C00F C00K C00Q -2.6(13) . . . . ?
C00H C00F C00K C00T 177.2(9) . . . . ?
C00A O005 C00M C00P -169.5(7) . . . . ?
C00C C00E C00N C00S 59.1(9) . . . . ?
C00G C00E C00N C00S -179.3(7) . . . . ?
C00F C00H C00O C00I 1.6(11) . . . . ?
C00F C00H C00O S001 -179.0(6) . . . . ?
C00Q C00I C00O C00H -3.0(13) . . . . ?
C00Q C00I C00O S001 177.6(8) . . . . ?
O008 S001 C00O C00H -12.9(7) . . . . ?
O007 S001 C00O C00H -145.7(6) . . . . ?
N009 S001 C00O C00H 97.7(6) . . . . ?
O008 S001 C00O C00I 166.5(6) . . . . ?
O007 S001 C00O C00I 33.6(7) . . . . ?
N009 S001 C00O C00I -82.9(7) . . . . ?
C00F C00K C00Q C00I 1.1(16) . . . . ?
C00T C00K C00Q C00I -178.6(11) . . . . ?
C00O C00I C00Q C00K 1.6(16) . . . . ?

_refine_diff_density_max         0.604
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.184

