# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_CH-575_a
_database_code_depnum_ccdc_archive 'CCDC 1536146'
_audit_update_record             
;
2017-08-29 deposited with the CCDC.
2018-03-05 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         'C27 H20 N2 O3 S'
_chemical_formula_sum            'C27 H20 N2 O3 S'
_chemical_formula_weight         452.51

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.6727(18)
_cell_length_b                   15.398(3)
_cell_length_c                   11.9061(15)
_cell_angle_alpha                90
_cell_angle_beta                 110.633(6)
_cell_angle_gamma                90
_cell_volume                     2174.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9981
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.29

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_F_000             944.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.182
_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      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            69292
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_av_R_equivalents  0.1526
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.414
_diffrn_reflns_theta_max         28.411
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5445
_reflns_number_gt                3677
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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)+(0.1000P)²+1.0221P] 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_number_reflns         5423
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1574
_refine_ls_wR_factor_gt          0.1309
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_restrained_S_all      0.917
_refine_ls_shift/su_max          0.001
_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 1.01483(4) 0.56977(4) 0.69335(5) 0.01834(15) Uani 1 1 d . . . . .
O002 O 1.02200(13) 0.56788(10) 0.81692(13) 0.0231(4) Uani 1 1 d . . . . .
O003 O 1.10396(13) 0.53122(11) 0.66155(14) 0.0257(4) Uani 1 1 d . . . . .
O004 O 0.67428(15) 0.49924(12) 0.85596(14) 0.0335(4) Uani 1 1 d . . . . .
N005 N 0.79776(16) 0.52081(13) 0.75583(16) 0.0240(4) Uani 1 1 d . . . . .
H005 H 0.8490 0.5483 0.8118 0.029 Uiso 1 1 calc R U . . .
N006 N 0.52482(16) 0.33598(13) 0.31181(16) 0.0243(4) Uani 1 1 d . . . . .
C007 C 0.80552(18) 0.50155(14) 0.64542(18) 0.0179(4) Uani 1 1 d . . . . .
C008 C 1.00408(18) 0.67972(14) 0.64801(19) 0.0199(4) Uani 1 1 d . . . . .
C009 C 0.66685(18) 0.41784(14) 0.46519(18) 0.0185(4) Uani 1 1 d . . . . .
H009 H 0.7118 0.4212 0.4182 0.022 Uiso 1 1 calc R U . . .
C00A C 0.89055(18) 0.52036(14) 0.60669(18) 0.0188(4) Uani 1 1 d . . . . .
H00A H 0.8818 0.5058 0.5281 0.023 Uiso 1 1 calc R U . . .
C00B C 0.70063(18) 0.45444(14) 0.57823(19) 0.0179(4) Uani 1 1 d . . . . .
C00C C 0.43373(18) 0.27546(14) 0.2730(2) 0.0216(5) Uani 1 1 d . . . . .
C00D C 0.63547(19) 0.44954(14) 0.65106(19) 0.0204(5) Uani 1 1 d . . . . .
C00E C 0.58888(18) 0.34452(15) 0.23392(19) 0.0219(5) Uani 1 1 d . . . . .
C00F C 0.56205(18) 0.37534(14) 0.42387(19) 0.0202(5) Uani 1 1 d . . . . .
C00G C 0.53094(19) 0.41038(15) 0.6098(2) 0.0225(5) Uani 1 1 d . . . . .
H00G H 0.4863 0.4083 0.6572 0.027 Uiso 1 1 calc R U . . .
C00H C 0.49424(19) 0.37441(15) 0.4963(2) 0.0230(5) Uani 1 1 d . . . . .
H00H H 0.4232 0.3489 0.4667 0.028 Uiso 1 1 calc R U . . .
C00I C 0.9537(2) 0.73931(16) 0.7012(2) 0.0274(5) Uani 1 1 d . . . . .
H00I H 0.9232 0.7213 0.7579 0.033 Uiso 1 1 calc R U . . .
C00J C 0.6981(2) 0.49086(15) 0.7664(2) 0.0236(5) Uani 1 1 d . . . . .
C00K C 0.3564(2) 0.28164(16) 0.1572(2) 0.0276(5) Uani 1 1 d . . . . .
H00K H 0.3615 0.3270 0.1078 0.033 Uiso 1 1 calc R U . . .
C00L C 0.6346(2) 0.42218(17) 0.0835(2) 0.0284(5) Uani 1 1 d . . . . .
H00L H 0.6259 0.4706 0.0344 0.034 Uiso 1 1 calc R U . . .
C00M C 0.5764(2) 0.41726(16) 0.16230(19) 0.0244(5) Uani 1 1 d . . . . .
H00M H 0.5294 0.4624 0.1670 0.029 Uiso 1 1 calc R U . . .
C00N C 1.04833(19) 0.70529(17) 0.5625(2) 0.0268(5) Uani 1 1 d . . . . .
H00N H 1.0813 0.6649 0.5270 0.032 Uiso 1 1 calc R U . . .
C00O C 0.66108(19) 0.27818(16) 0.2296(2) 0.0284(5) Uani 1 1 d . . . . .
H00O H 0.6704 0.2300 0.2793 0.034 Uiso 1 1 calc R U . . .
C00P C 0.4248(2) 0.20814(16) 0.3463(2) 0.0284(5) Uani 1 1 d . . . . .
H00P H 0.4769 0.2028 0.4238 0.034 Uiso 1 1 calc R U . . .
C00Q C 1.0428(2) 0.79202(18) 0.5305(2) 0.0335(6) Uani 1 1 d . . . . .
H00Q H 1.0720 0.8100 0.4728 0.040 Uiso 1 1 calc R U . . .
C00R C 0.7193(2) 0.28398(18) 0.1509(2) 0.0337(6) Uani 1 1 d . . . . .
H00R H 0.7678 0.2395 0.1476 0.040 Uiso 1 1 calc R U . . .
C00S C 0.7055(2) 0.35571(18) 0.0773(2) 0.0321(6) Uani 1 1 d . . . . .
H00S H 0.7439 0.3592 0.0238 0.039 Uiso 1 1 calc R U . . .
C00T C 0.9943(2) 0.85218(17) 0.5836(2) 0.0369(6) Uani 1 1 d . . . . .
H00T H 0.9919 0.9105 0.5623 0.044 Uiso 1 1 calc R U . . .
C00U C 0.2717(2) 0.22072(18) 0.1150(2) 0.0348(6) Uani 1 1 d . . . . .
H00U H 0.2209 0.2246 0.0367 0.042 Uiso 1 1 calc R U . . .
C00V C 0.9496(2) 0.82586(17) 0.6682(2) 0.0371(6) Uani 1 1 d . . . . .
H00V H 0.9165 0.8665 0.7033 0.045 Uiso 1 1 calc R U . . .
C00W C 0.2619(2) 0.15452(18) 0.1876(3) 0.0388(7) Uani 1 1 d . . . . .
H00W H 0.2044 0.1138 0.1589 0.047 Uiso 1 1 calc R U . . .
C00X C 0.3373(2) 0.14865(17) 0.3028(3) 0.0367(6) Uani 1 1 d . . . . .
H00X H 0.3298 0.1043 0.3525 0.044 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 O002 1.4421(15) . ?
S001 O003 1.4398(16) . ?
S001 C00A 1.726(2) . ?
S001 C008 1.768(2) . ?
O004 C00J 1.213(3) . ?
N005 C007 1.384(3) . ?
N005 C00J 1.392(3) . ?
N005 H005 0.8600 . ?
N006 C00F 1.388(3) . ?
N006 C00C 1.428(3) . ?
N006 C00E 1.438(3) . ?
C007 C00A 1.345(3) . ?
C007 C00B 1.478(3) . ?
C008 C00N 1.381(3) . ?
C008 C00I 1.391(3) . ?
C009 C00B 1.381(3) . ?
C009 C00F 1.405(3) . ?
C009 H009 0.9300 . ?
C00A H00A 0.9300 . ?
C00B C00D 1.394(3) . ?
C00C C00P 1.385(3) . ?
C00C C00K 1.385(3) . ?
C00D C00G 1.379(3) . ?
C00D C00J 1.467(3) . ?
C00E C00M 1.383(3) . ?
C00E C00O 1.384(3) . ?
C00F C00H 1.416(3) . ?
C00G C00H 1.380(3) . ?
C00G H00G 0.9300 . ?
C00H H00H 0.9300 . ?
C00I C00V 1.385(4) . ?
C00I H00I 0.9300 . ?
C00K C00U 1.380(3) . ?
C00K H00K 0.9300 . ?
C00L C00S 1.381(4) . ?
C00L C00M 1.385(3) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00N C00Q 1.384(4) . ?
C00N H00N 0.9300 . ?
C00O C00R 1.385(3) . ?
C00O H00O 0.9300 . ?
C00P C00X 1.390(4) . ?
C00P H00P 0.9300 . ?
C00Q C00T 1.382(4) . ?
C00Q H00Q 0.9300 . ?
C00R C00S 1.382(4) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00T C00V 1.379(4) . ?
C00T H00T 0.9300 . ?
C00U C00W 1.370(4) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00W C00X 1.371(4) . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?

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 S001 O003 119.13(10) . . ?
O002 S001 C00A 108.49(10) . . ?
O003 S001 C00A 107.23(10) . . ?
O002 S001 C008 107.53(10) . . ?
O003 S001 C008 107.33(10) . . ?
C00A S001 C008 106.48(10) . . ?
C007 N005 C00J 112.67(19) . . ?
C007 N005 H005 123.7 . . ?
C00J N005 H005 123.7 . . ?
C00F N006 C00C 123.95(18) . . ?
C00F N006 C00E 120.14(18) . . ?
C00C N006 C00E 115.27(17) . . ?
C00A C007 N005 127.8(2) . . ?
C00A C007 C00B 126.64(19) . . ?
N005 C007 C00B 105.54(18) . . ?
C00N C008 C00I 121.2(2) . . ?
C00N C008 S001 119.38(18) . . ?
C00I C008 S001 119.41(17) . . ?
C00B C009 C00F 117.49(19) . . ?
C00B C009 H009 121.3 . . ?
C00F C009 H009 121.3 . . ?
C007 C00A S001 124.25(16) . . ?
C007 C00A H00A 117.9 . . ?
S001 C00A H00A 117.9 . . ?
C009 C00B C00D 122.4(2) . . ?
C009 C00B C007 129.71(19) . . ?
C00D C00B C007 107.86(18) . . ?
C00P C00C C00K 119.5(2) . . ?
C00P C00C N006 121.4(2) . . ?
C00K C00C N006 119.0(2) . . ?
C00G C00D C00B 120.5(2) . . ?
C00G C00D C00J 131.2(2) . . ?
C00B C00D C00J 108.4(2) . . ?
C00M C00E C00O 120.6(2) . . ?
C00M C00E N006 120.3(2) . . ?
C00O C00E N006 119.1(2) . . ?
N006 C00F C009 119.95(19) . . ?
N006 C00F C00H 120.5(2) . . ?
C009 C00F C00H 119.6(2) . . ?
C00D C00G C00H 118.3(2) . . ?
C00D C00G H00G 120.8 . . ?
C00H C00G H00G 120.8 . . ?
C00G C00H C00F 121.6(2) . . ?
C00G C00H H00H 119.2 . . ?
C00F C00H H00H 119.2 . . ?
C00V C00I C008 118.9(2) . . ?
C00V C00I H00I 120.6 . . ?
C008 C00I H00I 120.6 . . ?
O004 C00J N005 124.0(2) . . ?
O004 C00J C00D 130.5(2) . . ?
N005 C00J C00D 105.52(18) . . ?
C00C C00K C00U 120.2(2) . . ?
C00C C00K H00K 119.9 . . ?
C00U C00K H00K 119.9 . . ?
C00S C00L C00M 120.5(2) . . ?
C00S C00L H00L 119.8 . . ?
C00M C00L H00L 119.8 . . ?
C00E C00M C00L 119.3(2) . . ?
C00E C00M H00M 120.3 . . ?
C00L C00M H00M 120.3 . . ?
C008 C00N C00Q 119.0(2) . . ?
C008 C00N H00N 120.5 . . ?
C00Q C00N H00N 120.5 . . ?
C00E C00O C00R 119.6(2) . . ?
C00E C00O H00O 120.2 . . ?
C00R C00O H00O 120.2 . . ?
C00C C00P C00X 119.4(2) . . ?
C00C C00P H00P 120.3 . . ?
C00X C00P H00P 120.3 . . ?
C00T C00Q C00N 120.5(2) . . ?
C00T C00Q H00Q 119.7 . . ?
C00N C00Q H00Q 119.7 . . ?
C00S C00R C00O 120.1(2) . . ?
C00S C00R H00R 119.9 . . ?
C00O C00R H00R 119.9 . . ?
C00R C00S C00L 119.8(2) . . ?
C00R C00S H00S 120.1 . . ?
C00L C00S H00S 120.1 . . ?
C00Q C00T C00V 120.0(2) . . ?
C00Q C00T H00T 120.0 . . ?
C00V C00T H00T 120.0 . . ?
C00W C00U C00K 120.5(3) . . ?
C00W C00U H00U 119.7 . . ?
C00K C00U H00U 119.7 . . ?
C00I C00V C00T 120.4(2) . . ?
C00I C00V H00V 119.8 . . ?
C00T C00V H00V 119.8 . . ?
C00U C00W C00X 119.6(2) . . ?
C00U C00W H00W 120.2 . . ?
C00X C00W H00W 120.2 . . ?
C00W C00X C00P 120.8(2) . . ?
C00W C00X H00X 119.6 . . ?
C00P C00X H00X 119.6 . . ?

_refine_diff_density_max         0.297
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.063

####################################################################### 
# 
# 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_CH-574_a
_database_code_depnum_ccdc_archive 'CCDC 1572548'
_audit_update_record             
;
2017-09-04 deposited with the CCDC.
2018-03-05 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         'C15 H11 N O3 S'
_chemical_formula_sum            'C15 H11 N O3 S'
_chemical_formula_weight         285.31

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   7.089(8)
_cell_length_b                   7.256(8)
_cell_length_c                   13.569(15)
_cell_angle_alpha                85.46(3)
_cell_angle_beta                 77.90(3)
_cell_angle_gamma                70.37(3)
_cell_volume                     642.8(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1242
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      24.49

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_F_000             296.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.258
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_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     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11089
_diffrn_reflns_av_unetI/netI     0.1294
_diffrn_reflns_av_R_equivalents  0.1089
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.535
_diffrn_reflns_theta_max         28.525
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3275
_reflns_number_gt                1861
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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)+(0.1000P)²+0.4944P] 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_number_reflns         3233
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.1751
_refine_ls_wR_factor_gt          0.1364
_refine_ls_goodness_of_fit_ref   0.812
_refine_ls_restrained_S_all      0.812
_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 0.49431(12) 0.25606(11) 0.17008(6) 0.0224(2) Uani 1 1 d . . . . .
O002 O 0.3370(3) 0.2257(3) 0.12755(17) 0.0309(6) Uani 1 1 d . . . . .
O003 O 0.5486(4) 0.4321(3) 0.14145(17) 0.0286(6) Uani 1 1 d . . . . .
O004 O 0.2620(4) 0.8977(3) 0.40286(18) 0.0321(6) Uani 1 1 d . . . . .
N005 N 0.3662(4) 0.5923(4) 0.3306(2) 0.0224(6) Uani 1 1 d . . . . .
H005 H 0.4111 0.6242 0.2701 0.027 Uiso 1 1 calc R U . . .
C006 C 0.2529(5) 0.2684(4) 0.5394(2) 0.0216(7) Uani 1 1 d . . . . .
H006 H 0.2869 0.1395 0.5198 0.026 Uiso 1 1 calc R U . . .
C007 C 0.3676(5) 0.4034(4) 0.3603(2) 0.0203(7) Uani 1 1 d . . . . .
C008 C 0.2852(5) 0.4115(4) 0.4701(2) 0.0208(7) Uani 1 1 d . . . . .
C009 C 0.7159(5) 0.0508(4) 0.1404(2) 0.0215(7) Uani 1 1 d . . . . .
C00A C 0.2325(5) 0.6061(4) 0.5003(2) 0.0215(7) Uani 1 1 d . . . . .
C00B C 0.1132(5) 0.5187(5) 0.6687(2) 0.0251(7) Uani 1 1 d . . . . .
H00B H 0.0543 0.5523 0.7356 0.030 Uiso 1 1 calc R U . . .
C00C C 0.4241(5) 0.2472(4) 0.3004(2) 0.0213(7) Uani 1 1 d . . . . .
H00C H 0.4256 0.1272 0.3306 0.026 Uiso 1 1 calc R U . . .
C00D C 0.1455(5) 0.6629(5) 0.5994(2) 0.0236(7) Uani 1 1 d . . . . .
H00D H 0.1100 0.7921 0.6188 0.028 Uiso 1 1 calc R U . . .
C00E C 0.2837(5) 0.7231(4) 0.4103(2) 0.0230(7) Uani 1 1 d . . . . .
C00F C 0.9054(5) 0.0648(5) 0.1458(2) 0.0246(7) Uani 1 1 d . . . . .
H00F H 0.9149 0.1808 0.1655 0.029 Uiso 1 1 calc R U . . .
C00G C 0.6996(5) -0.1222(4) 0.1111(2) 0.0230(7) Uani 1 1 d . . . . .
H00G H 0.5727 -0.1297 0.1075 0.028 Uiso 1 1 calc R U . . .
C00H C 0.1680(5) 0.3240(5) 0.6392(2) 0.0261(7) Uani 1 1 d . . . . .
H00H H 0.1474 0.2302 0.6871 0.031 Uiso 1 1 calc R U . . .
C00I C 1.0798(5) -0.0978(5) 0.1214(2) 0.0300(8) Uani 1 1 d . . . . .
H00I H 1.2072 -0.0911 0.1243 0.036 Uiso 1 1 calc R U . . .
C00J C 1.0626(5) -0.2701(5) 0.0926(2) 0.0297(8) Uani 1 1 d . . . . .
H00J H 1.1793 -0.3785 0.0765 0.036 Uiso 1 1 calc R U . . .
C00K C 0.8741(5) -0.2829(5) 0.0874(2) 0.0282(8) Uani 1 1 d . . . . .
H00K H 0.8650 -0.3993 0.0681 0.034 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 O002 1.442(3) . ?
S001 O003 1.456(3) . ?
S001 C00C 1.735(4) . ?
S001 C009 1.762(3) . ?
O004 C00E 1.222(4) . ?
N005 C00E 1.392(4) . ?
N005 C007 1.395(4) . ?
N005 H005 0.8600 . ?
C006 C008 1.390(5) . ?
C006 C00H 1.393(4) . ?
C006 H006 0.9300 . ?
C007 C00C 1.346(4) . ?
C007 C008 1.480(5) . ?
C008 C00A 1.405(4) . ?
C009 C00G 1.395(4) . ?
C009 C00F 1.398(4) . ?
C00A C00D 1.389(4) . ?
C00A C00E 1.483(5) . ?
C00B C00D 1.396(5) . ?
C00B C00H 1.401(4) . ?
C00B H00B 0.9300 . ?
C00C H00C 0.9300 . ?
C00D H00D 0.9300 . ?
C00F C00I 1.393(5) . ?
C00F H00F 0.9300 . ?
C00G C00K 1.385(5) . ?
C00G H00G 0.9300 . ?
C00H H00H 0.9300 . ?
C00I C00J 1.389(5) . ?
C00I H00I 0.9300 . ?
C00J C00K 1.386(5) . ?
C00J H00J 0.9300 . ?
C00K H00K 0.9300 . ?

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 S001 O003 118.46(15) . . ?
O002 S001 C00C 107.94(16) . . ?
O003 S001 C00C 108.91(14) . . ?
O002 S001 C009 107.64(15) . . ?
O003 S001 C009 108.53(17) . . ?
C00C S001 C009 104.48(15) . . ?
C00E N005 C007 112.2(3) . . ?
C00E N005 H005 123.9 . . ?
C007 N005 H005 123.9 . . ?
C008 C006 C00H 117.9(3) . . ?
C008 C006 H006 121.0 . . ?
C00H C006 H006 121.0 . . ?
C00C C007 N005 126.9(3) . . ?
C00C C007 C008 126.8(3) . . ?
N005 C007 C008 106.2(2) . . ?
C006 C008 C00A 120.7(3) . . ?
C006 C008 C007 131.7(3) . . ?
C00A C008 C007 107.6(3) . . ?
C00G C009 C00F 121.1(3) . . ?
C00G C009 S001 119.5(3) . . ?
C00F C009 S001 119.4(2) . . ?
C00D C00A C008 121.7(3) . . ?
C00D C00A C00E 130.2(3) . . ?
C008 C00A C00E 108.1(3) . . ?
C00D C00B C00H 121.0(3) . . ?
C00D C00B H00B 119.5 . . ?
C00H C00B H00B 119.5 . . ?
C007 C00C S001 123.9(3) . . ?
C007 C00C H00C 118.0 . . ?
S001 C00C H00C 118.0 . . ?
C00A C00D C00B 117.5(3) . . ?
C00A C00D H00D 121.3 . . ?
C00B C00D H00D 121.3 . . ?
O004 C00E N005 124.5(3) . . ?
O004 C00E C00A 129.6(3) . . ?
N005 C00E C00A 105.9(3) . . ?
C00I C00F C009 118.9(3) . . ?
C00I C00F H00F 120.5 . . ?
C009 C00F H00F 120.5 . . ?
C00K C00G C009 119.3(3) . . ?
C00K C00G H00G 120.4 . . ?
C009 C00G H00G 120.4 . . ?
C006 C00H C00B 121.3(3) . . ?
C006 C00H H00H 119.4 . . ?
C00B C00H H00H 119.4 . . ?
C00J C00I C00F 119.7(3) . . ?
C00J C00I H00I 120.1 . . ?
C00F C00I H00I 120.1 . . ?
C00K C00J C00I 121.0(3) . . ?
C00K C00J H00J 119.5 . . ?
C00I C00J H00J 119.5 . . ?
C00G C00K C00J 119.9(3) . . ?
C00G C00K H00K 120.0 . . ?
C00J C00K H00K 120.0 . . ?

_refine_diff_density_max         0.453
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.108

####################################################################### 
# 
# 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_CH-576_a
_database_code_depnum_ccdc_archive 'CCDC 1571721'
_audit_update_record             
;
2017-08-31 deposited with the CCDC.
2018-03-05 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         'C27 H18 N2 O3 S'
_chemical_formula_sum            'C27 H18 N2 O3 S'
_chemical_formula_weight         450.49

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   25.719(7)
_cell_length_b                   7.5368(18)
_cell_length_c                   11.759(3)
_cell_angle_alpha                90
_cell_angle_beta                 116.390(10)
_cell_angle_gamma                90
_cell_volume                     2041.8(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7650
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      24.41

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_F_000             936.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.194
_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     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47733
_diffrn_reflns_av_unetI/netI     0.0963
_diffrn_reflns_av_R_equivalents  0.1533
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.844
_diffrn_reflns_theta_max         28.516
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5174
_reflns_number_gt                3530
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.849
_reflns_Friedel_fraction_max     0.970
_reflns_Friedel_fraction_full    0.996

_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)+(0.1000P)²+0.6880P] 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 1293 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5062
_refine_ls_number_parameters     298
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1454
_refine_ls_wR_factor_gt          0.1205
_refine_ls_goodness_of_fit_ref   0.887
_refine_ls_restrained_S_all      0.887
_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 0.64266(5) 0.71551(16) 0.88673(10) 0.0214(3) Uani 1 1 d . . . . .
O002 O 0.68766(14) 0.7967(5) 0.9974(3) 0.0305(8) Uani 1 1 d . . . . .
O003 O 0.58911(13) 0.8084(5) 0.8151(3) 0.0288(8) Uani 1 1 d . . . . .
O004 O 0.52181(13) 0.5039(5) 0.3928(3) 0.0359(9) Uani 1 1 d . . . . .
N005 N 0.79687(14) 0.4823(5) 0.5200(3) 0.0170(8) Uani 1 1 d . . . . .
N006 N 0.58539(15) 0.5951(5) 0.5940(3) 0.0228(9) Uani 1 1 d . . . . .
H006 H 0.5604 0.6232 0.6209 0.027 Uiso 1 1 calc R U . . .
C007 C 0.69414(18) 0.4275(6) 0.3906(4) 0.0190(9) Uani 1 1 d . . . . .
H007 H 0.7028 0.3814 0.3276 0.023 Uiso 1 1 calc R U . . .
C008 C 0.8137(2) 0.6578(6) 0.2423(5) 0.0241(10) Uani 1 1 d . . . . .
H008 H 0.7931 0.7010 0.1602 0.029 Uiso 1 1 calc R U . . .
C009 C 0.81513(18) 0.5401(6) 0.4295(4) 0.0175(9) Uani 1 1 d . . . . .
C00A C 0.73910(18) 0.4860(5) 0.5049(4) 0.0172(9) Uani 1 1 d . . . . .
C00B C 0.72767(18) 0.5499(6) 0.6022(4) 0.0173(9) Uani 1 1 d . . . . .
H00B H 0.7575 0.5882 0.6785 0.021 Uiso 1 1 calc R U . . .
C00C C 0.67054(18) 0.5545(6) 0.5819(4) 0.0174(9) Uani 1 1 d . . . . .
C00D C 0.64460(18) 0.6111(6) 0.6665(4) 0.0193(9) Uani 1 1 d . . . . .
C00E C 0.62607(18) 0.5014(6) 0.4667(4) 0.0205(10) Uani 1 1 d . . . . .
C00F C 0.87575(19) 0.5312(6) 0.4836(4) 0.0202(9) Uani 1 1 d . . . . .
C00G C 0.84618(18) 0.4334(6) 0.6301(4) 0.0182(9) Uani 1 1 d . . . . .
C00H C 0.78364(19) 0.6037(6) 0.3078(4) 0.0213(10) Uani 1 1 d . . . . .
H00H H 0.7433 0.6097 0.2713 0.026 Uiso 1 1 calc R U . . .
C00I C 0.63647(18) 0.4377(6) 0.3702(4) 0.0202(9) Uani 1 1 d . . . . .
H00I H 0.6062 0.4023 0.2936 0.024 Uiso 1 1 calc R U . . .
C00J C 0.5706(2) 0.5293(7) 0.4739(5) 0.0244(10) Uani 1 1 d . . . . .
C00K C 0.89577(18) 0.4617(6) 0.6111(4) 0.0197(9) Uani 1 1 d . . . . .
C00L C 0.9052(2) 0.5872(7) 0.4156(5) 0.0250(10) Uani 1 1 d . . . . .
H00L H 0.9455 0.5823 0.4514 0.030 Uiso 1 1 calc R U . . .
C00M C 0.62422(19) 0.5106(6) 0.9327(4) 0.0205(10) Uani 1 1 d . . . . .
C00N C 0.85037(19) 0.3589(6) 0.7419(4) 0.0203(9) Uani 1 1 d . . . . .
H00N H 0.8176 0.3401 0.7547 0.024 Uiso 1 1 calc R U . . .
C00O C 0.67369(19) 0.6584(6) 0.7870(4) 0.0221(10) Uani 1 1 d . . . . .
H00O H 0.7140 0.6613 0.8212 0.027 Uiso 1 1 calc R U . . .
C00P C 0.8736(2) 0.6498(7) 0.2948(5) 0.0277(11) Uani 1 1 d . . . . .
H00P H 0.8925 0.6872 0.2476 0.033 Uiso 1 1 calc R U . . .
C00Q C 0.95033(19) 0.4170(7) 0.7051(4) 0.0244(10) Uani 1 1 d . . . . .
H00Q H 0.9834 0.4371 0.6937 0.029 Uiso 1 1 calc R U . . .
C00R C 0.5660(2) 0.4684(7) 0.8878(5) 0.0283(11) Uani 1 1 d . . . . .
H00R H 0.5375 0.5478 0.8369 0.034 Uiso 1 1 calc R U . . .
C00S C 0.9052(2) 0.3137(7) 0.8335(4) 0.0252(10) Uani 1 1 d . . . . .
H00S H 0.9091 0.2628 0.9089 0.030 Uiso 1 1 calc R U . . .
C00T C 0.6673(2) 0.3941(7) 1.0094(4) 0.0288(11) Uani 1 1 d . . . . .
H00T H 0.7063 0.4237 1.0396 0.035 Uiso 1 1 calc R U . . .
C00U C 0.9544(2) 0.3419(7) 0.8161(5) 0.0279(11) Uani 1 1 d . . . . .
H00U H 0.9906 0.3101 0.8798 0.034 Uiso 1 1 calc R U . . .
C00V C 0.6513(2) 0.2342(8) 1.0400(5) 0.0357(12) Uani 1 1 d . . . . .
H00V H 0.6797 0.1543 1.0907 0.043 Uiso 1 1 calc R U . . .
C00W C 0.5510(2) 0.3067(8) 0.9198(5) 0.0354(12) Uani 1 1 d . . . . .
H00W H 0.5121 0.2762 0.8898 0.042 Uiso 1 1 calc R U . . .
C00X C 0.5934(2) 0.1907(8) 0.9961(5) 0.0399(14) Uani 1 1 d . . . . .
H00X H 0.5831 0.0825 1.0182 0.048 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 O003 1.437(3) . ?
S001 O002 1.438(3) . ?
S001 C00O 1.741(5) . ?
S001 C00M 1.769(5) . ?
O004 C00J 1.206(5) . ?
N005 C00G 1.401(5) . ?
N005 C009 1.409(5) . ?
N005 C00A 1.416(5) . ?
N006 C00J 1.382(6) . ?
N006 C00D 1.381(5) . ?
N006 H006 0.8600 . ?
C007 C00A 1.398(6) . ?
C007 C00I 1.395(6) . ?
C007 H007 0.9300 . ?
C008 C00H 1.373(6) . ?
C008 C00P 1.383(7) . ?
C008 H008 0.9300 . ?
C009 C00H 1.379(6) . ?
C009 C00F 1.399(6) . ?
C00A C00B 1.389(6) . ?
C00B C00C 1.380(6) . ?
C00B H00B 0.9300 . ?
C00C C00E 1.388(6) . ?
C00C C00D 1.485(6) . ?
C00D C00O 1.324(6) . ?
C00E C00I 1.364(6) . ?
C00E C00J 1.482(6) . ?
C00F C00L 1.389(6) . ?
C00F C00K 1.449(6) . ?
C00G C00N 1.389(6) . ?
C00G C00K 1.406(6) . ?
C00H H00H 0.9300 . ?
C00I H00I 0.9300 . ?
C00K C00Q 1.387(6) . ?
C00L C00P 1.370(7) . ?
C00L H00L 0.9300 . ?
C00M C00R 1.385(6) . ?
C00M C00T 1.387(6) . ?
C00N C00S 1.384(6) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00Q C00U 1.384(7) . ?
C00Q H00Q 0.9300 . ?
C00R C00W 1.380(7) . ?
C00R H00R 0.9300 . ?
C00S C00U 1.385(7) . ?
C00S H00S 0.9300 . ?
C00T C00V 1.372(8) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00V C00X 1.379(8) . ?
C00V H00V 0.9300 . ?
C00W C00X 1.375(8) . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?

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
O003 S001 O002 120.0(2) . . ?
O003 S001 C00O 109.4(2) . . ?
O002 S001 C00O 106.8(2) . . ?
O003 S001 C00M 106.7(2) . . ?
O002 S001 C00M 108.2(2) . . ?
C00O S001 C00M 104.8(2) . . ?
C00G N005 C009 108.1(3) . . ?
C00G N005 C00A 126.1(4) . . ?
C009 N005 C00A 125.6(3) . . ?
C00J N006 C00D 112.9(4) . . ?
C00J N006 H006 123.5 . . ?
C00D N006 H006 123.5 . . ?
C00A C007 C00I 120.7(4) . . ?
C00A C007 H007 119.7 . . ?
C00I C007 H007 119.7 . . ?
C00H C008 C00P 122.0(4) . . ?
C00H C008 H008 119.0 . . ?
C00P C008 H008 119.0 . . ?
C00H C009 C00F 120.7(4) . . ?
C00H C009 N005 130.6(4) . . ?
C00F C009 N005 108.7(4) . . ?
C00B C00A C007 120.9(4) . . ?
C00B C00A N005 119.9(4) . . ?
C007 C00A N005 119.2(4) . . ?
C00C C00B C00A 117.7(4) . . ?
C00C C00B H00B 121.1 . . ?
C00A C00B H00B 121.1 . . ?
C00B C00C C00E 120.9(4) . . ?
C00B C00C C00D 130.7(4) . . ?
C00E C00C C00D 108.4(4) . . ?
C00O C00D N006 128.9(4) . . ?
C00O C00D C00C 125.9(4) . . ?
N006 C00D C00C 105.2(4) . . ?
C00I C00E C00C 122.2(4) . . ?
C00I C00E C00J 130.3(4) . . ?
C00C C00E C00J 107.5(4) . . ?
C00L C00F C009 120.4(4) . . ?
C00L C00F C00K 132.1(4) . . ?
C009 C00F C00K 107.4(4) . . ?
C00N C00G N005 129.7(4) . . ?
C00N C00G C00K 121.2(4) . . ?
N005 C00G C00K 109.0(4) . . ?
C008 C00H C009 117.9(4) . . ?
C008 C00H H00H 121.1 . . ?
C009 C00H H00H 121.1 . . ?
C00E C00I C007 117.6(4) . . ?
C00E C00I H00I 121.2 . . ?
C007 C00I H00I 121.2 . . ?
O004 C00J N006 125.7(4) . . ?
O004 C00J C00E 128.4(4) . . ?
N006 C00J C00E 105.9(4) . . ?
C00Q C00K C00G 120.3(4) . . ?
C00Q C00K C00F 132.9(4) . . ?
C00G C00K C00F 106.8(4) . . ?
C00P C00L C00F 118.5(4) . . ?
C00P C00L H00L 120.8 . . ?
C00F C00L H00L 120.8 . . ?
C00R C00M C00T 121.1(4) . . ?
C00R C00M S001 118.4(4) . . ?
C00T C00M S001 120.4(3) . . ?
C00S C00N C00G 117.4(4) . . ?
C00S C00N H00N 121.3 . . ?
C00G C00N H00N 121.3 . . ?
C00D C00O S001 125.3(4) . . ?
C00D C00O H00O 117.4 . . ?
S001 C00O H00O 117.4 . . ?
C00L C00P C008 120.5(4) . . ?
C00L C00P H00P 119.7 . . ?
C008 C00P H00P 119.7 . . ?
C00K C00Q C00U 118.5(4) . . ?
C00K C00Q H00Q 120.8 . . ?
C00U C00Q H00Q 120.8 . . ?
C00M C00R C00W 119.1(5) . . ?
C00M C00R H00R 120.5 . . ?
C00W C00R H00R 120.5 . . ?
C00N C00S C00U 121.9(4) . . ?
C00N C00S H00S 119.0 . . ?
C00U C00S H00S 119.0 . . ?
C00V C00T C00M 118.7(5) . . ?
C00V C00T H00T 120.6 . . ?
C00M C00T H00T 120.6 . . ?
C00S C00U C00Q 120.8(4) . . ?
C00S C00U H00U 119.6 . . ?
C00Q C00U H00U 119.6 . . ?
C00X C00V C00T 120.7(5) . . ?
C00X C00V H00V 119.7 . . ?
C00T C00V H00V 119.7 . . ?
C00X C00W C00R 120.1(5) . . ?
C00X C00W H00W 120.0 . . ?
C00R C00W H00W 120.0 . . ?
C00V C00X C00W 120.3(5) . . ?
C00V C00X H00X 119.9 . . ?
C00W C00X H00X 119.9 . . ?

_refine_diff_density_max         0.275
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_mo_CH_A_577_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1572060'
_audit_update_record             
;
2017-09-01 deposited with the CCDC.
2018-03-05 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         'C17 H16 N2 O3 S'
_chemical_formula_sum            'C17 H16 N2 O3 S'
_chemical_formula_weight         328.38

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.172(3)
_cell_length_b                   9.666(3)
_cell_length_c                   20.305(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.512(11)
_cell_angle_gamma                90
_cell_volume                     1581.9(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9945
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      24.66

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_F_000             688.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.221
_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     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50889
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_av_R_equivalents  0.1669
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.340
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2859
_reflns_number_gt                2073
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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)+(0.1000P)²+0.1511P] 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_number_reflns         2860
_refine_ls_number_parameters     210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1534
_refine_ls_wR_factor_gt          0.1295
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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 0.16454(8) 0.85861(6) 0.31281(3) 0.0330(2) Uani 1 1 d . . . . .
O002 O 0.1515(2) 0.98322(17) 0.35041(9) 0.0451(5) Uani 1 1 d . . . . .
O003 O 0.0332(2) 0.8234(2) 0.25923(9) 0.0454(5) Uani 1 1 d . . . . .
O004 O 0.5252(3) 0.8801(2) 0.56242(9) 0.0530(6) Uani 1 1 d . . . . .
N005 N 0.3588(3) 0.8348(2) 0.46161(10) 0.0376(6) Uani 1 1 d . . . . .
H005 H 0.3671 0.9142 0.4433 0.045 Uiso 1 1 calc R U . . .
N1 N 0.1727(3) 0.2662(2) 0.53148(11) 0.0471(6) Uani 1 1 d . . . . .
C007 C 0.2681(3) 0.7252(2) 0.43035(12) 0.0306(6) Uani 1 1 d . . . . .
C008 C 0.2811(3) 0.6128(2) 0.48063(12) 0.0289(6) Uani 1 1 d . . . . .
C009 C 0.2107(3) 0.4833(2) 0.47659(12) 0.0320(6) Uani 1 1 d . . . . .
H009 H 0.1440 0.4540 0.4375 0.038 Uiso 1 1 calc R U . . .
C00A C 0.3508(3) 0.8688(2) 0.27925(12) 0.0319(6) Uani 1 1 d . . . . .
C00B C 0.3817(3) 0.6603(2) 0.53815(12) 0.0321(6) Uani 1 1 d . . . . .
C00C C 0.1862(3) 0.7199(2) 0.36755(12) 0.0334(6) Uani 1 1 d . . . . .
H00C H 0.1378 0.6363 0.3524 0.040 Uiso 1 1 calc R U . . .
C00D C 0.3462(3) 0.4453(3) 0.59116(12) 0.0395(7) Uani 1 1 d . . . . .
H00D H 0.3688 0.3884 0.6285 0.047 Uiso 1 1 calc R U . . .
C00E C 0.2414(3) 0.3951(3) 0.53294(12) 0.0342(6) Uani 1 1 d . . . . .
C00F C 0.4146(3) 0.5748(3) 0.59373(13) 0.0393(7) Uani 1 1 d . . . . .
H00F H 0.4824 0.6053 0.6323 0.047 Uiso 1 1 calc R U . . .
C00G C 0.4347(3) 0.8013(3) 0.52610(13) 0.0382(6) Uani 1 1 d . . . . .
C00H C 0.4522(3) 0.9831(3) 0.29252(14) 0.0421(7) Uani 1 1 d . . . . .
H00H H 0.4265 1.0533 0.3204 0.050 Uiso 1 1 calc R U . . .
C00I C 0.3891(4) 0.7632(3) 0.23896(15) 0.0498(8) Uani 1 1 d . . . . .
H00I H 0.3190 0.6872 0.2305 0.060 Uiso 1 1 calc R U . . .
C00J C 0.6330(4) 0.8828(4) 0.22337(16) 0.0590(9) Uani 1 1 d . . . . .
H00J H 0.7297 0.8873 0.2048 0.071 Uiso 1 1 calc R U . . .
C00K C 0.5939(4) 0.9902(3) 0.26296(17) 0.0546(8) Uani 1 1 d . . . . .
H00K H 0.6625 1.0675 0.2699 0.065 Uiso 1 1 calc R U . . .
C00L C 0.2121(4) 0.1718(3) 0.58761(16) 0.0599(9) Uani 1 1 d . . . . .
H00A H 0.3250 0.1414 0.5910 0.090 Uiso 1 1 calc R U . . .
H00B H 0.1394 0.0933 0.5809 0.090 Uiso 1 1 calc R U . . .
H00E H 0.1980 0.2185 0.6280 0.090 Uiso 1 1 calc R U . . .
C00M C 0.0786(4) 0.2109(3) 0.47031(16) 0.0590(9) Uani 1 1 d . . . . .
H00G H -0.0079 0.2746 0.4529 0.089 Uiso 1 1 calc R U . . .
H00L H 0.0304 0.1238 0.4795 0.089 Uiso 1 1 calc R U . . .
H00M H 0.1510 0.1975 0.4381 0.089 Uiso 1 1 calc R U . . .
C00N C 0.5319(4) 0.7707(4) 0.21119(17) 0.0625(9) Uani 1 1 d . . . . .
H00N H 0.5590 0.6993 0.1842 0.075 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 O003 1.4369(19) . ?
S001 O002 1.4395(18) . ?
S001 C00C 1.732(2) . ?
S001 C00A 1.770(3) . ?
O004 C00G 1.221(3) . ?
N005 C007 1.385(3) . ?
N005 C00G 1.392(3) . ?
N005 H005 0.8600 . ?
N1 C00E 1.365(3) . ?
N1 C00M 1.451(4) . ?
N1 C00L 1.454(3) . ?
C007 C00C 1.340(3) . ?
C007 C008 1.483(3) . ?
C008 C009 1.374(3) . ?
C008 C00B 1.391(3) . ?
C009 C00E 1.416(3) . ?
C009 H009 0.9300 . ?
C00A C00I 1.376(4) . ?
C00A C00H 1.381(4) . ?
C00B C00F 1.389(4) . ?
C00B C00G 1.462(4) . ?
C00C H00C 0.9300 . ?
C00D C00F 1.368(4) . ?
C00D C00E 1.426(4) . ?
C00D H00D 0.9300 . ?
C00F H00F 0.9300 . ?
C00H C00K 1.391(4) . ?
C00H H00H 0.9300 . ?
C00I C00N 1.380(4) . ?
C00I H00I 0.9300 . ?
C00J C00N 1.360(5) . ?
C00J C00K 1.383(5) . ?
C00J H00J 0.9300 . ?
C00K H00K 0.9300 . ?
C00L H00A 0.9600 . ?
C00L H00B 0.9600 . ?
C00L H00E 0.9600 . ?
C00M H00G 0.9600 . ?
C00M H00L 0.9600 . ?
C00M H00M 0.9600 . ?
C00N H00N 0.9300 . ?

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
O003 S001 O002 119.20(12) . . ?
O003 S001 C00C 106.68(12) . . ?
O002 S001 C00C 108.42(12) . . ?
O003 S001 C00A 107.69(12) . . ?
O002 S001 C00A 107.56(12) . . ?
C00C S001 C00A 106.67(12) . . ?
C007 N005 C00G 112.0(2) . . ?
C007 N005 H005 124.0 . . ?
C00G N005 H005 124.0 . . ?
C00E N1 C00M 120.9(2) . . ?
C00E N1 C00L 121.3(2) . . ?
C00M N1 C00L 117.2(2) . . ?
C00C C007 N005 127.6(2) . . ?
C00C C007 C008 126.5(2) . . ?
N005 C007 C008 105.8(2) . . ?
C009 C008 C00B 122.3(2) . . ?
C009 C008 C007 130.1(2) . . ?
C00B C008 C007 107.5(2) . . ?
C008 C009 C00E 118.9(2) . . ?
C008 C009 H009 120.5 . . ?
C00E C009 H009 120.5 . . ?
C00I C00A C00H 121.4(3) . . ?
C00I C00A S001 118.8(2) . . ?
C00H C00A S001 119.7(2) . . ?
C00F C00B C008 119.6(2) . . ?
C00F C00B C00G 131.9(2) . . ?
C008 C00B C00G 108.5(2) . . ?
C007 C00C S001 124.30(19) . . ?
C007 C00C H00C 117.9 . . ?
S001 C00C H00C 117.9 . . ?
C00F C00D C00E 121.9(2) . . ?
C00F C00D H00D 119.0 . . ?
C00E C00D H00D 119.0 . . ?
N1 C00E C009 121.0(2) . . ?
N1 C00E C00D 121.2(2) . . ?
C009 C00E C00D 117.8(2) . . ?
C00D C00F C00B 119.4(2) . . ?
C00D C00F H00F 120.3 . . ?
C00B C00F H00F 120.3 . . ?
O004 C00G N005 123.7(2) . . ?
O004 C00G C00B 130.3(3) . . ?
N005 C00G C00B 106.0(2) . . ?
C00A C00H C00K 118.1(3) . . ?
C00A C00H H00H 120.9 . . ?
C00K C00H H00H 120.9 . . ?
C00A C00I C00N 119.7(3) . . ?
C00A C00I H00I 120.2 . . ?
C00N C00I H00I 120.2 . . ?
C00N C00J C00K 120.8(3) . . ?
C00N C00J H00J 119.6 . . ?
C00K C00J H00J 119.6 . . ?
C00J C00K C00H 120.2(3) . . ?
C00J C00K H00K 119.9 . . ?
C00H C00K H00K 119.9 . . ?
N1 C00L H00A 109.5 . . ?
N1 C00L H00B 109.5 . . ?
H00A C00L H00B 109.5 . . ?
N1 C00L H00E 109.5 . . ?
H00A C00L H00E 109.5 . . ?
H00B C00L H00E 109.5 . . ?
N1 C00M H00G 109.5 . . ?
N1 C00M H00L 109.5 . . ?
H00G C00M H00L 109.5 . . ?
N1 C00M H00M 109.5 . . ?
H00G C00M H00M 109.5 . . ?
H00L C00M H00M 109.5 . . ?
C00J C00N C00I 119.8(3) . . ?
C00J C00N H00N 120.1 . . ?
C00I C00N H00N 120.1 . . ?

_refine_diff_density_max         0.249
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.064

