# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_bzcz-b
_database_code_depnum_ccdc_archive 'CCDC 1975024'
loop_
_audit_author_name
_audit_author_address
'Ji-Hua Tan'
;City University of Hong Kong
China
;
_audit_update_record             
;
2020-01-02 deposited with the CCDC.	2020-05-07 downloaded from the CCDC.
;
_audit_creation_date             2019-06-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H19 N O S'
_chemical_formula_sum            'C31 H19 N O S'
_chemical_formula_weight         453.53
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   9.6739(2)
_cell_length_b                   8.3766(2)
_cell_length_c                   27.1700(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.264(2)
_cell_angle_gamma                90
_cell_volume                     2199.97(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4290
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.1650
_cell_measurement_theta_min      3.2170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.499
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            7850
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.457
_diffrn_reflns_theta_min         3.256
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -92.00 -45.00   1.00    1.00    --  -41.11 125.00-180.00   47
  2  ω   -107.00 -17.00   1.00    1.00    --  -41.11 -38.00-150.00   90
  3  ω   -113.00 -29.00   1.00    1.00    --  -41.11 -57.00 -30.00   84
  4  ω     79.00 168.00   1.00    1.00    --  106.95  30.00  30.00   89
  5  ω    135.00 165.00   1.00    1.00    --  106.95 125.00 120.00   30
  6  ω     93.00 164.00   1.00    1.00    --  106.95  45.00 -60.00   71
  7  ω     41.00 103.00   1.00    1.00    --  106.95 -95.00 120.00   62
  8  ω     35.00 119.00   1.00    1.00    --  106.95 -45.00-150.00   84
  9  ω     43.00 108.00   1.00    1.00    --  106.95 -95.00-150.00   65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1589743000
_diffrn_orient_matrix_UB_12      0.0043795000
_diffrn_orient_matrix_UB_13      0.0055983000
_diffrn_orient_matrix_UB_21      0.0083179000
_diffrn_orient_matrix_UB_22      0.0420398000
_diffrn_orient_matrix_UB_23      -0.0550385000
_diffrn_orient_matrix_UB_31      -0.0060369000
_diffrn_orient_matrix_UB_32      0.1789848000
_diffrn_orient_matrix_UB_33      0.0127405000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3826
_reflns_number_total             4292
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4292
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0481
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0614P)²+1.4288P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1302
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C15(H15), C19(H19), C12(H12), C18(H18), C3(H3), C31(H31), C29(H29),
 C21(H21), C10(H10), C28(H28), C30(H30), C4(H4), C9(H9), C5(H5), C24(H24),
 C22(H22), C23(H23), C6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.99485(6) 0.00773(7) 0.76035(2) 0.03596(17) Uani 1 1 d . . . . .
O1 O 0.55654(16) -0.12086(18) 0.57185(6) 0.0370(4) Uani 1 1 d . . . . .
N1 N 0.10332(16) 0.42500(19) 0.57390(6) 0.0236(3) Uani 1 1 d . . . . .
C17 C 0.21812(19) 0.3215(2) 0.58058(7) 0.0220(4) Uani 1 1 d . . . . .
C14 C 0.44390(19) 0.1175(2) 0.59354(7) 0.0233(4) Uani 1 1 d . . . . .
C27 C 0.10046(19) 0.5849(2) 0.58823(7) 0.0232(4) Uani 1 1 d . . . . .
C16 C 0.2591(2) 0.2268(2) 0.54156(7) 0.0248(4) Uani 1 1 d . . . . .
H16 H 0.211452 0.231770 0.511198 0.030 Uiso 1 1 calc R . . . .
C7 C 0.83555(19) 0.1342(2) 0.69056(7) 0.0256(4) Uani 1 1 d . . . . .
C26 C -0.0349(2) 0.6444(2) 0.58049(7) 0.0260(4) Uani 1 1 d . . . . .
C15 C 0.3708(2) 0.1258(2) 0.54826(7) 0.0252(4) Uani 1 1 d . . . . .
H15 H 0.397894 0.062323 0.522255 0.030 Uiso 1 1 calc R . . . .
C19 C 0.40310(19) 0.2139(2) 0.63211(7) 0.0238(4) Uani 1 1 d . . . . .
H19 H 0.452012 0.210532 0.662253 0.029 Uiso 1 1 calc R . . . .
C11 C 0.6556(2) 0.0010(2) 0.64257(7) 0.0266(4) Uani 1 1 d . . . . .
C20 C -0.0303(2) 0.3823(2) 0.55634(7) 0.0265(4) Uani 1 1 d . . . . .
C13 C 0.5529(2) -0.0072(2) 0.60003(7) 0.0262(4) Uani 1 1 d . . . . .
C12 C 0.7292(2) 0.1385(2) 0.65357(7) 0.0260(4) Uani 1 1 d . . . . .
H12 H 0.708876 0.232926 0.636781 0.031 Uiso 1 1 calc R . . . .
C18 C 0.2901(2) 0.3152(2) 0.62598(7) 0.0241(4) Uani 1 1 d . . . . .
H18 H 0.262641 0.378314 0.651995 0.029 Uiso 1 1 calc R . . . .
C25 C -0.1184(2) 0.5146(2) 0.56095(7) 0.0284(4) Uani 1 1 d . . . . .
C3 C 0.9351(2) 0.4190(2) 0.69060(7) 0.0287(4) Uani 1 1 d . . . . .
H3 H 0.874127 0.456328 0.665877 0.034 Uiso 1 1 calc R . . . .
C31 C -0.0625(2) 0.8044(3) 0.59050(7) 0.0322(5) Uani 1 1 d . . . . .
H31 H -0.150815 0.846029 0.584874 0.039 Uiso 1 1 calc R . . . .
C2 C 0.9297(2) 0.2599(3) 0.70642(7) 0.0276(4) Uani 1 1 d . . . . .
C29 C 0.1780(2) 0.8392(2) 0.61616(7) 0.0307(4) Uani 1 1 d . . . . .
H29 H 0.248043 0.906186 0.628312 0.037 Uiso 1 1 calc R . . . .
C21 C -0.0779(2) 0.2367(3) 0.53766(7) 0.0318(5) Uani 1 1 d . . . . .
H21 H -0.019456 0.149368 0.534719 0.038 Uiso 1 1 calc R . . . .
C10 C 0.6833(2) -0.1417(3) 0.66845(8) 0.0303(4) Uani 1 1 d . . . . .
H10 H 0.633515 -0.233466 0.660131 0.036 Uiso 1 1 calc R . . . .
C28 C 0.2090(2) 0.6817(2) 0.60565(7) 0.0269(4) Uani 1 1 d . . . . .
H28 H 0.298422 0.642081 0.610034 0.032 Uiso 1 1 calc R . . . .
C1 C 1.0225(2) 0.2074(3) 0.74382(7) 0.0313(5) Uani 1 1 d . . . . .
C8 C 0.8590(2) -0.0090(2) 0.71635(7) 0.0286(4) Uani 1 1 d . . . . .
C30 C 0.0440(2) 0.9000(3) 0.60894(8) 0.0338(5) Uani 1 1 d . . . . .
H30 H 0.026374 1.006011 0.616639 0.041 Uiso 1 1 calc R . . . .
C4 C 1.0336(2) 0.5201(3) 0.71271(8) 0.0321(5) Uani 1 1 d . . . . .
H4 H 1.038405 0.625813 0.702456 0.039 Uiso 1 1 calc R . . . .
C9 C 0.7834(2) -0.1470(3) 0.70605(8) 0.0311(4) Uani 1 1 d . . . . .
H9 H 0.799778 -0.240157 0.723968 0.037 Uiso 1 1 calc R . . . .
C5 C 1.1247(2) 0.4657(3) 0.74981(8) 0.0352(5) Uani 1 1 d . . . . .
H5 H 1.188988 0.535917 0.764156 0.042 Uiso 1 1 calc R . . . .
C24 C -0.2591(2) 0.5003(3) 0.54753(8) 0.0384(5) Uani 1 1 d . . . . .
H24 H -0.319141 0.585858 0.551264 0.046 Uiso 1 1 calc R . . . .
C22 C -0.2180(3) 0.2289(3) 0.52360(8) 0.0423(6) Uani 1 1 d . . . . .
H22 H -0.253135 0.134200 0.510310 0.051 Uiso 1 1 calc R . . . .
C23 C -0.3067(2) 0.3574(3) 0.52875(9) 0.0444(6) Uani 1 1 d . . . . .
H23 H -0.399754 0.346612 0.519354 0.053 Uiso 1 1 calc R . . . .
C6 C 1.1216(2) 0.3092(3) 0.76576(8) 0.0363(5) Uani 1 1 d . . . . .
H6 H 1.183387 0.272732 0.790317 0.044 Uiso 1 1 calc R . . . .


_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
S1 C1 1.756(2) . ?
S1 C8 1.747(2) . ?
O1 C13 1.223(2) . ?
N1 C17 1.415(2) . ?
N1 C27 1.395(2) . ?
N1 C20 1.407(2) . ?
C17 C16 1.394(3) . ?
C17 C18 1.393(2) . ?
C14 C15 1.396(3) . ?
C14 C19 1.393(3) . ?
C14 C13 1.489(3) . ?
C27 C26 1.409(3) . ?
C27 C28 1.394(3) . ?
C16 C15 1.379(3) . ?
C7 C12 1.410(3) . ?
C7 C2 1.447(3) . ?
C7 C8 1.403(3) . ?
C26 C25 1.443(3) . ?
C26 C31 1.396(3) . ?
C19 C18 1.388(3) . ?
C11 C13 1.496(3) . ?
C11 C12 1.381(3) . ?
C11 C10 1.407(3) . ?
C20 C25 1.407(3) . ?
C20 C21 1.392(3) . ?
C25 C24 1.401(3) . ?
C3 C2 1.402(3) . ?
C3 C4 1.393(3) . ?
C31 C30 1.383(3) . ?
C2 C1 1.400(3) . ?
C29 C28 1.385(3) . ?
C29 C30 1.399(3) . ?
C21 C22 1.395(3) . ?
C10 C9 1.380(3) . ?
C1 C6 1.398(3) . ?
C8 C9 1.390(3) . ?
C4 C5 1.390(3) . ?
C5 C6 1.381(3) . ?
C24 C23 1.374(4) . ?
C22 C23 1.387(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
C8 S1 C1 91.12(10) . . ?
C27 N1 C17 125.20(16) . . ?
C27 N1 C20 108.09(16) . . ?
C20 N1 C17 126.45(16) . . ?
C16 C17 N1 119.77(16) . . ?
C18 C17 N1 119.96(16) . . ?
C18 C17 C16 120.27(17) . . ?
C15 C14 C13 118.07(17) . . ?
C19 C14 C15 119.04(17) . . ?
C19 C14 C13 122.56(17) . . ?
N1 C27 C26 109.07(17) . . ?
N1 C27 C28 129.04(17) . . ?
C28 C27 C26 121.84(18) . . ?
C15 C16 C17 119.59(17) . . ?
C12 C7 C2 128.79(18) . . ?
C8 C7 C12 118.50(19) . . ?
C8 C7 C2 112.70(17) . . ?
C27 C26 C25 106.95(17) . . ?
C31 C26 C27 119.66(19) . . ?
C31 C26 C25 133.35(19) . . ?
C16 C15 C14 120.91(17) . . ?
C18 C19 C14 120.62(17) . . ?
C12 C11 C13 121.79(18) . . ?
C12 C11 C10 120.96(19) . . ?
C10 C11 C13 117.02(18) . . ?
N1 C20 C25 108.73(17) . . ?
C21 C20 N1 129.24(19) . . ?
C21 C20 C25 122.02(18) . . ?
O1 C13 C14 120.65(18) . . ?
O1 C13 C11 118.99(18) . . ?
C14 C13 C11 120.31(16) . . ?
C11 C12 C7 119.22(18) . . ?
C19 C18 C17 119.55(17) . . ?
C20 C25 C26 107.12(17) . . ?
C24 C25 C26 133.2(2) . . ?
C24 C25 C20 119.7(2) . . ?
C4 C3 C2 118.6(2) . . ?
C30 C31 C26 118.74(19) . . ?
C3 C2 C7 129.12(18) . . ?
C1 C2 C7 111.47(19) . . ?
C1 C2 C3 119.4(2) . . ?
C28 C29 C30 121.6(2) . . ?
C20 C21 C22 116.4(2) . . ?
C9 C10 C11 120.7(2) . . ?
C29 C28 C27 117.26(19) . . ?
C2 C1 S1 112.64(17) . . ?
C6 C1 S1 125.52(17) . . ?
C6 C1 C2 121.8(2) . . ?
C7 C8 S1 112.06(16) . . ?
C9 C8 S1 125.45(15) . . ?
C9 C8 C7 122.47(19) . . ?
C31 C30 C29 120.88(19) . . ?
C5 C4 C3 121.2(2) . . ?
C10 C9 C8 118.05(19) . . ?
C6 C5 C4 121.2(2) . . ?
C23 C24 C25 118.6(2) . . ?
C23 C22 C21 122.3(2) . . ?
C24 C23 C22 120.9(2) . . ?
C5 C6 C1 117.9(2) . . ?


_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.423
_oxdiff_exptl_absorpt_empirical_full_min 0.618
####################################################################### 
# 
# 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_tcz
_database_code_depnum_ccdc_archive 'CCDC 1975026'
loop_
_audit_author_name
_audit_author_address
'Ji-Hua Tan'
;City University of Hong Kong
China
;
_audit_update_record             
;
2020-01-02 deposited with the CCDC.	2020-05-07 downloaded from the CCDC.
;
_audit_creation_date             2019-07-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H35 N O S'
_chemical_formula_sum            'C39 H35 N O S'
_chemical_formula_weight         565.74
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   16.7257(10)
_cell_length_b                   12.0845(5)
_cell_length_c                   15.9769(9)
_cell_angle_alpha                90
_cell_angle_beta                 114.206(7)
_cell_angle_gamma                90
_cell_volume                     2945.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5549
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.7090
_cell_measurement_theta_min      2.5630
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13420
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.150
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  44.00   1.00    3.20    --   11.74 -99.00 -30.00   62
  2  ω    -45.00  24.00   1.00    3.20    --   11.74 -37.00 120.00   69
  3  ω    -59.00  15.00   1.00    3.20    --   11.74 -57.00  60.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0324437000
_diffrn_orient_matrix_UB_12      0.0124642000
_diffrn_orient_matrix_UB_13      0.0443297000
_diffrn_orient_matrix_UB_21      -0.0303810000
_diffrn_orient_matrix_UB_22      0.0344076000
_diffrn_orient_matrix_UB_23      0.0083906000
_diffrn_orient_matrix_UB_31      -0.0137865000
_diffrn_orient_matrix_UB_32      -0.0458643000
_diffrn_orient_matrix_UB_33      0.0182637000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4405
_reflns_number_total             5195
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_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     385
_refine_ls_number_reflns         5195
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0526
_refine_ls_restrained_S_all      1.096
_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)+(0.0455P)²+3.1627P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1261
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C2, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C32, C35
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C2 \\sim C3: within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004
C32 \\sim C35: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
4.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C22(H22), C24(H24), C21(H21), C19(H19), C15(H15), C18(H18),
 C31(H31), C28(H28), C10(H10), C29(H29), C12(H12), C9(H9), C2(H2), C5(H5),
 C4(H4), C3(H3)
4.b Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C38(H38A,H38B,H38C), C37(H37A,H37B,H37C), C33(H33A,H33B,
 H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.65880(4) 0.86187(5) 0.66303(4) 0.02176(17) Uani 1 1 d . . . . .
O1 O 0.71067(10) 0.31974(13) 0.73452(11) 0.0230(4) Uani 1 1 d . . . . .
N1 N 0.33317(11) 0.09799(15) 0.54574(12) 0.0148(4) Uani 1 1 d . . . . .
C17 C 0.40781(14) 0.16703(18) 0.58276(14) 0.0140(5) Uani 1 1 d . . . . .
C25 C 0.24796(14) -0.05819(18) 0.50646(14) 0.0150(5) Uani 1 1 d . . . . .
C16 C 0.48616(14) 0.13554(18) 0.57765(14) 0.0153(5) Uani 1 1 d . . . . .
H16 H 0.488462 0.069947 0.548265 0.018 Uiso 1 1 calc R . . . .
C22 C 0.38254(14) -0.20122(18) 0.60333(14) 0.0163(5) Uani 1 1 d . . . . .
H22 H 0.427601 -0.249818 0.636294 0.020 Uiso 1 1 calc R . . . .
C20 C 0.33386(14) -0.01762(18) 0.55427(14) 0.0144(5) Uani 1 1 d . . . . .
C24 C 0.23050(14) -0.17123(18) 0.50669(14) 0.0154(5) Uani 1 1 d . . . . .
H24 H 0.173823 -0.197404 0.474146 0.018 Uiso 1 1 calc R . . . .
C21 C 0.40220(14) -0.08968(18) 0.60378(14) 0.0153(5) Uani 1 1 d . . . . .
H21 H 0.459015 -0.063752 0.635974 0.018 Uiso 1 1 calc R . . . .
C23 C 0.29729(14) -0.24469(18) 0.55520(14) 0.0151(5) Uani 1 1 d . . . . .
C27 C 0.24636(14) 0.13134(18) 0.49131(14) 0.0150(5) Uani 1 1 d . . . . .
C26 C 0.19255(14) 0.03644(18) 0.46681(14) 0.0148(5) Uani 1 1 d . . . . .
C19 C 0.47810(14) 0.33417(18) 0.66043(14) 0.0150(5) Uani 1 1 d . . . . .
H19 H 0.474776 0.401752 0.686656 0.018 Uiso 1 1 calc R . . . .
C15 C 0.56009(14) 0.20081(18) 0.61577(14) 0.0160(5) Uani 1 1 d . . . . .
H15 H 0.612290 0.177324 0.613922 0.019 Uiso 1 1 calc R . . . .
C18 C 0.40448(14) 0.26673(18) 0.62508(14) 0.0157(5) Uani 1 1 d . . . . .
H18 H 0.352998 0.288077 0.629653 0.019 Uiso 1 1 calc R . . . .
C11 C 0.63743(14) 0.49224(19) 0.69413(14) 0.0175(5) Uani 1 1 d . . . . .
C14 C 0.55737(14) 0.30205(18) 0.65723(14) 0.0155(5) Uani 1 1 d . . . . .
C13 C 0.64041(14) 0.36801(19) 0.69998(14) 0.0169(5) Uani 1 1 d . . . . .
C30 C 0.06613(14) 0.14960(19) 0.37879(15) 0.0190(5) Uani 1 1 d . . . . .
C31 C 0.10293(14) 0.04649(19) 0.41140(15) 0.0187(5) Uani 1 1 d . . . . .
H31 H 0.067611 -0.016236 0.396200 0.022 Uiso 1 1 calc R . . . .
C7 C 0.71376(14) 0.66772(19) 0.73920(14) 0.0172(5) Uani 1 1 d . . . . .
C1 C 0.78442(15) 0.7452(2) 0.78801(15) 0.0198(5) Uani 1 1 d . . . . .
C28 C 0.21162(14) 0.23465(19) 0.45710(15) 0.0174(5) Uani 1 1 d . . . . .
H28 H 0.247099 0.297214 0.471017 0.021 Uiso 1 1 calc R . . . .
C10 C 0.56824(15) 0.54680(19) 0.62420(15) 0.0179(5) Uani 1 1 d . . . . .
H10 H 0.519805 0.506112 0.586019 0.021 Uiso 1 1 calc R . . . .
C29 C 0.12240(15) 0.24198(19) 0.40150(15) 0.0190(5) Uani 1 1 d . . . . .
H29 H 0.098913 0.310858 0.378339 0.023 Uiso 1 1 calc R . . . .
C12 C 0.71031(15) 0.5527(2) 0.75181(15) 0.0194(5) Uani 1 1 d . . . . .
H12 H 0.756507 0.517188 0.798473 0.023 Uiso 1 1 calc R . . . .
C36 C 0.28207(15) -0.37048(18) 0.55532(15) 0.0165(5) Uani 1 1 d . . . . .
C9 C 0.57008(15) 0.65987(19) 0.61040(15) 0.0190(5) Uani 1 1 d . . . . .
H9 H 0.523930 0.694962 0.563353 0.023 Uiso 1 1 calc R . . . .
C8 C 0.64264(15) 0.71944(19) 0.66865(15) 0.0199(5) Uani 1 1 d . . . . .
C39 C 0.18464(15) -0.39875(19) 0.52359(16) 0.0214(5) Uani 1 1 d . . . . .
H39A H 0.162149 -0.363332 0.563248 0.032 Uiso 1 1 calc GR . . . .
H39B H 0.177911 -0.477444 0.525834 0.032 Uiso 1 1 calc GR . . . .
H39C H 0.152871 -0.373176 0.461828 0.032 Uiso 1 1 calc GR . . . .
C38 C 0.31582(16) -0.42487(19) 0.48928(16) 0.0220(5) Uani 1 1 d . . . . .
H38A H 0.281115 -0.400427 0.427797 0.033 Uiso 1 1 calc GR . . . .
H38B H 0.311567 -0.503850 0.492473 0.033 Uiso 1 1 calc GR . . . .
H38C H 0.375915 -0.404376 0.506245 0.033 Uiso 1 1 calc GR . . . .
C32 C -0.03407(15) 0.1596(2) 0.32381(17) 0.0257(6) Uani 1 1 d . U . . .
C37 C 0.33166(16) -0.41774(19) 0.65255(15) 0.0210(5) Uani 1 1 d . . . . .
H37A H 0.393564 -0.408104 0.671115 0.032 Uiso 1 1 calc GR . . . .
H37B H 0.318688 -0.495117 0.652578 0.032 Uiso 1 1 calc GR . . . .
H37C H 0.313662 -0.379452 0.694591 0.032 Uiso 1 1 calc GR . . . .
C6 C 0.76416(15) 0.8522(2) 0.75186(15) 0.0213(5) Uani 1 1 d . . . . .
C2 C 0.86485(15) 0.7236(2) 0.86008(15) 0.0258(5) Uani 1 1 d . U . . .
H2 H 0.878568 0.653347 0.885775 0.031 Uiso 1 1 calc R . . . .
C5 C 0.82408(16) 0.9399(2) 0.78442(16) 0.0244(5) Uani 1 1 d . . . . .
H5 H 0.810184 1.010456 0.759332 0.029 Uiso 1 1 calc R . . . .
C4 C 0.90414(17) 0.9177(2) 0.85485(17) 0.0264(6) Uani 1 1 d . . . . .
H4 H 0.945110 0.974338 0.877471 0.032 Uiso 1 1 calc R . . . .
C33 C -0.06952(16) 0.0694(2) 0.25134(16) 0.0313(6) Uani 1 1 d . . . . .
H33A H -0.042196 0.075122 0.209116 0.047 Uiso 1 1 calc GR . . . .
H33B H -0.131773 0.077929 0.218708 0.047 Uiso 1 1 calc GR . . . .
H33C H -0.056936 -0.001847 0.280509 0.047 Uiso 1 1 calc GR . . . .
C3 C 0.92515(16) 0.8122(2) 0.89301(16) 0.0284(5) Uani 1 1 d . U . . .
H3 H 0.979608 0.799814 0.940816 0.034 Uiso 1 1 calc R . . . .
C34 C -0.07735(18) 0.1415(3) 0.3916(2) 0.0538(10) Uani 1 1 d . . . . .
H34A H -0.062895 0.069005 0.418140 0.081 Uiso 1 1 calc GR . . . .
H34B H -0.139816 0.148049 0.359452 0.081 Uiso 1 1 calc GR . . . .
H34C H -0.056228 0.196179 0.439294 0.081 Uiso 1 1 calc GR . . . .
C35 C -0.0610(2) 0.2698(3) 0.2761(3) 0.0776(12) Uani 1 1 d . U . . .
H35A H -0.045380 0.327849 0.321011 0.116 Uiso 1 1 calc GR . . . .
H35B H -0.123255 0.270503 0.240494 0.116 Uiso 1 1 calc GR . . . .
H35C H -0.031552 0.281262 0.236327 0.116 Uiso 1 1 calc GR . . . .


_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
S1 C8 1.750(2) . ?
S1 C6 1.756(2) . ?
O1 C13 1.222(3) . ?
N1 C17 1.414(3) . ?
N1 C20 1.403(3) . ?
N1 C27 1.411(3) . ?
C17 C16 1.399(3) . ?
C17 C18 1.394(3) . ?
C25 C20 1.410(3) . ?
C25 C24 1.397(3) . ?
C25 C26 1.444(3) . ?
C16 H16 0.9300 . ?
C16 C15 1.380(3) . ?
C22 H22 0.9300 . ?
C22 C21 1.387(3) . ?
C22 C23 1.415(3) . ?
C20 C21 1.396(3) . ?
C24 H24 0.9300 . ?
C24 C23 1.388(3) . ?
C21 H21 0.9300 . ?
C23 C36 1.541(3) . ?
C27 C26 1.411(3) . ?
C27 C28 1.391(3) . ?
C26 C31 1.399(3) . ?
C19 H19 0.9300 . ?
C19 C18 1.389(3) . ?
C19 C14 1.402(3) . ?
C15 H15 0.9300 . ?
C15 C14 1.401(3) . ?
C18 H18 0.9300 . ?
C11 C13 1.504(3) . ?
C11 C10 1.401(3) . ?
C11 C12 1.396(3) . ?
C14 C13 1.501(3) . ?
C30 C31 1.393(3) . ?
C30 C29 1.408(3) . ?
C30 C32 1.545(3) . ?
C31 H31 0.9300 . ?
C7 C1 1.458(3) . ?
C7 C12 1.409(3) . ?
C7 C8 1.406(3) . ?
C1 C6 1.399(3) . ?
C1 C2 1.391(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.392(3) . ?
C10 H10 0.9300 . ?
C10 C9 1.386(3) . ?
C29 H29 0.9300 . ?
C12 H12 0.9300 . ?
C36 C39 1.534(3) . ?
C36 C38 1.534(3) . ?
C36 C37 1.540(3) . ?
C9 H9 0.9300 . ?
C9 C8 1.389(3) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C32 C33 1.522(4) . ?
C32 C34 1.545(4) . ?
C32 C35 1.509(4) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C6 C5 1.404(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.416(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.377(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.395(4) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C3 H3 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 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
C8 S1 C6 91.03(11) . . ?
C20 N1 C17 125.19(17) . . ?
C20 N1 C27 108.03(17) . . ?
C27 N1 C17 126.74(18) . . ?
C16 C17 N1 120.17(19) . . ?
C18 C17 N1 120.60(19) . . ?
C18 C17 C16 119.2(2) . . ?
C20 C25 C26 106.87(19) . . ?
C24 C25 C20 120.41(19) . . ?
C24 C25 C26 132.7(2) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 C17 120.7(2) . . ?
C15 C16 H16 119.7 . . ?
C21 C22 H22 118.4 . . ?
C21 C22 C23 123.2(2) . . ?
C23 C22 H22 118.4 . . ?
N1 C20 C25 109.13(18) . . ?
C21 C20 N1 130.41(19) . . ?
C21 C20 C25 120.4(2) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 C25 120.4(2) . . ?
C23 C24 H24 119.8 . . ?
C22 C21 C20 117.8(2) . . ?
C22 C21 H21 121.1 . . ?
C20 C21 H21 121.1 . . ?
C22 C23 C36 119.72(19) . . ?
C24 C23 C22 117.8(2) . . ?
C24 C23 C36 122.40(19) . . ?
C26 C27 N1 108.49(18) . . ?
C28 C27 N1 131.1(2) . . ?
C28 C27 C26 120.3(2) . . ?
C27 C26 C25 107.48(18) . . ?
C31 C26 C25 132.4(2) . . ?
C31 C26 C27 120.1(2) . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C14 121.1(2) . . ?
C14 C19 H19 119.4 . . ?
C16 C15 H15 119.6 . . ?
C16 C15 C14 120.7(2) . . ?
C14 C15 H15 119.6 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(2) . . ?
C19 C18 H18 120.0 . . ?
C10 C11 C13 121.0(2) . . ?
C12 C11 C13 119.0(2) . . ?
C12 C11 C10 119.5(2) . . ?
C19 C14 C13 123.3(2) . . ?
C15 C14 C19 118.2(2) . . ?
C15 C14 C13 118.4(2) . . ?
O1 C13 C11 120.4(2) . . ?
O1 C13 C14 119.4(2) . . ?
C14 C13 C11 120.07(19) . . ?
C31 C30 C29 117.8(2) . . ?
C31 C30 C32 119.5(2) . . ?
C29 C30 C32 122.6(2) . . ?
C26 C31 H31 119.7 . . ?
C30 C31 C26 120.6(2) . . ?
C30 C31 H31 119.7 . . ?
C12 C7 C1 129.0(2) . . ?
C8 C7 C1 112.1(2) . . ?
C8 C7 C12 118.8(2) . . ?
C6 C1 C7 111.5(2) . . ?
C2 C1 C7 128.2(2) . . ?
C2 C1 C6 120.2(2) . . ?
C27 C28 H28 120.9 . . ?
C27 C28 C29 118.3(2) . . ?
C29 C28 H28 120.9 . . ?
C11 C10 H10 119.1 . . ?
C9 C10 C11 121.7(2) . . ?
C9 C10 H10 119.1 . . ?
C30 C29 H29 118.6 . . ?
C28 C29 C30 122.8(2) . . ?
C28 C29 H29 118.6 . . ?
C11 C12 C7 119.9(2) . . ?
C11 C12 H12 120.1 . . ?
C7 C12 H12 120.1 . . ?
C39 C36 C23 111.90(18) . . ?
C39 C36 C38 108.55(18) . . ?
C39 C36 C37 108.10(18) . . ?
C38 C36 C23 108.31(18) . . ?
C38 C36 C37 109.70(18) . . ?
C37 C36 C23 110.25(18) . . ?
C10 C9 H9 120.8 . . ?
C10 C9 C8 118.3(2) . . ?
C8 C9 H9 120.8 . . ?
C7 C8 S1 112.36(17) . . ?
C9 C8 S1 125.87(18) . . ?
C9 C8 C7 121.7(2) . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C30 C32 C34 107.5(2) . . ?
C33 C32 C30 111.7(2) . . ?
C33 C32 C34 106.5(2) . . ?
C35 C32 C30 112.7(2) . . ?
C35 C32 C33 107.8(2) . . ?
C35 C32 C34 110.5(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C1 C6 S1 112.84(18) . . ?
C1 C6 C5 122.0(2) . . ?
C5 C6 S1 125.21(19) . . ?
C1 C2 H2 121.1 . . ?
C1 C2 C3 117.7(2) . . ?
C3 C2 H2 121.1 . . ?
C6 C5 H5 121.2 . . ?
C4 C5 C6 117.6(2) . . ?
C4 C5 H5 121.2 . . ?
C5 C4 H4 119.3 . . ?
C5 C4 C3 121.4(2) . . ?
C3 C4 H4 119.3 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(2) . . ?
C4 C3 H3 119.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?


_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.167
_oxdiff_exptl_absorpt_empirical_full_min 0.837
####################################################################### 
# 
# 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_d
_database_code_depnum_ccdc_archive 'CCDC 1975027'
loop_
_audit_author_name
_audit_author_address
'Ji-Hua Tan'
;City University of Hong Kong
China
;
_audit_update_record             
;
2020-01-02 deposited with the CCDC.	2020-05-07 downloaded from the CCDC.
;
_audit_creation_date             2019-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H35 N O S'
_chemical_formula_sum            'C39 H35 N O S'
_chemical_formula_weight         565.74
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   21.700(2)
_cell_length_b                   6.7601(5)
_cell_length_c                   22.202(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.472(12)
_cell_angle_gamma                90
_cell_volume                     3070.7(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1845
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.0740
_cell_measurement_theta_min      2.4330
_shelx_estimated_absorpt_T_max   0.882
_shelx_estimated_absorpt_T_min   0.863
_exptl_absorpt_coefficient_mu    1.169
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0731
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            11347
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.652
_diffrn_reflns_theta_min         2.466
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00 -55.00   1.00    2.00    --  -40.48 125.00-150.00   34
  2  ω   -111.00 -16.00   1.00    2.00    --  -40.48 -38.00-150.00   95
  3  ω   -106.00 -18.00   1.00    2.00    --  -40.48 -38.00 -60.00   88
  4  ω    -29.00  -2.00   1.00    2.00    --  -40.48 125.00 150.00   27
  5  ω     85.00 138.00   1.00    2.50    --  107.58  45.00-120.00   53
  6  ω    101.00 126.00   1.00    2.50    --  107.58 125.00-180.00   25
  7  ω     28.00 160.00   1.00    2.50    --  107.58 -15.00-150.00  132
  8  ω     37.00 123.00   1.00    2.50    --  107.58 -61.00-120.00   86
  9  ω     35.00 110.00   1.00    2.50    --  107.58 -95.00  30.00   75
 10  ω     31.00  89.00   1.00    2.50    --  107.58 -77.00-150.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0721833000
_diffrn_orient_matrix_UB_12      -0.0342781000
_diffrn_orient_matrix_UB_13      -0.0401828000
_diffrn_orient_matrix_UB_21      0.0193385000
_diffrn_orient_matrix_UB_22      -0.0251410000
_diffrn_orient_matrix_UB_23      -0.0602312000
_diffrn_orient_matrix_UB_31      0.0088708000
_diffrn_orient_matrix_UB_32      -0.2241386000
_diffrn_orient_matrix_UB_33      0.0131957000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3941
_reflns_number_total             6048
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         6048
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.0905
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1223P)²+3.1037P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2287
_refine_ls_wR_factor_ref         0.2658
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C29(H29), C33(H33), C26(H26), C25(H25), C32(H32), C9(H9),
 C10(H10), C12(H12), C2(H2), C5(H5), C39(H39), C36(H36), C3(H3), C38(H38),
 C37(H37)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C19(H19A,H19B,H19C), C18(H18A,H18B,H18C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.28036(6) 1.16221(17) 0.48391(6) 0.0522(3) Uani 1 1 d . . . . .
O002 O 0.44718(14) 0.3113(4) 0.52911(12) 0.0430(7) Uani 1 1 d . . . . .
N1 N 0.47007(15) 0.0450(5) 0.26465(14) 0.0383(8) Uani 1 1 d . . . . .
C22 C 0.45282(18) 0.3443(5) 0.31934(16) 0.0345(8) Uani 1 1 d . . . . .
H22 H 0.459347 0.422997 0.287645 0.041 Uiso 1 1 calc R . . . .
C23 C 0.43922(18) 0.4297(5) 0.36992(17) 0.0357(8) Uani 1 1 d . . . . .
H23 H 0.435159 0.566492 0.371052 0.043 Uiso 1 1 calc R . . . .
C24 C 0.43138(17) 0.3162(5) 0.41958(17) 0.0337(8) Uani 1 1 d . . . . .
C28 C 0.38648(18) 0.5891(5) 0.47769(17) 0.0340(8) Uani 1 1 d . . . . .
C7 C 0.50767(19) -0.1820(6) 0.20848(18) 0.0391(9) Uani 1 1 d . . . . .
C21 C 0.45670(18) 0.1386(6) 0.31614(17) 0.0368(8) Uani 1 1 d . . . . .
C8 C 0.50991(18) -0.1223(6) 0.26939(17) 0.0359(8) Uani 1 1 d . . . . .
C27 C 0.42278(18) 0.4007(6) 0.47812(17) 0.0350(8) Uani 1 1 d . . . . .
C29 C 0.34201(18) 0.6717(6) 0.42316(17) 0.0358(8) Uani 1 1 d . . . . .
H29 H 0.333458 0.609300 0.383881 0.043 Uiso 1 1 calc R . . . .
C33 C 0.39702(18) 0.6850(6) 0.53683(17) 0.0374(9) Uani 1 1 d . . . . .
H33 H 0.426277 0.629518 0.573601 0.045 Uiso 1 1 calc R . . . .
C26 C 0.4491(2) 0.0246(6) 0.36530(19) 0.0413(9) Uani 1 1 d . . . . .
H26 H 0.451775 -0.112445 0.363543 0.050 Uiso 1 1 calc R . . . .
C1 C 0.4424(2) 0.0916(6) 0.19916(18) 0.0413(9) Uani 1 1 d . . . . .
C25 C 0.4378(2) 0.1116(6) 0.41619(19) 0.0391(9) Uani 1 1 d . . . . .
H25 H 0.434249 0.032751 0.449215 0.047 Uiso 1 1 calc R . . . .
C30 C 0.31018(18) 0.8477(6) 0.42711(18) 0.0392(9) Uani 1 1 d . . . . .
C32 C 0.36564(19) 0.8572(6) 0.54194(19) 0.0398(9) Uani 1 1 d . . . . .
H32 H 0.373196 0.917237 0.581444 0.048 Uiso 1 1 calc R . . . .
C9 C 0.55199(19) -0.2167(6) 0.32350(18) 0.0386(9) Uani 1 1 d . . . . .
H9 H 0.553928 -0.178873 0.364367 0.046 Uiso 1 1 calc R . . . .
C11 C 0.5890(2) -0.4324(6) 0.25341(19) 0.0421(9) Uani 1 1 d . . . . .
C10 C 0.5904(2) -0.3672(6) 0.31425(19) 0.0411(9) Uani 1 1 d . . . . .
H10 H 0.618831 -0.429658 0.350062 0.049 Uiso 1 1 calc R . . . .
C31 C 0.32227(19) 0.9398(6) 0.4867(2) 0.0406(9) Uani 1 1 d . . . . .
C6 C 0.4634(2) -0.0469(7) 0.16347(19) 0.0429(10) Uani 1 1 d . . . . .
C12 C 0.5465(2) -0.3373(6) 0.20086(19) 0.0434(9) Uani 1 1 d . . . . .
H12 H 0.543834 -0.377503 0.159993 0.052 Uiso 1 1 calc R . . . .
C34 C 0.26521(18) 0.9662(7) 0.3752(2) 0.0493(11) Uani 1 1 d . . . . .
C2 C 0.4004(2) 0.2424(7) 0.16925(19) 0.0475(10) Uani 1 1 d . . . . .
H2 H 0.386007 0.335026 0.192585 0.057 Uiso 1 1 calc R . . . .
C5 C 0.4420(2) -0.0361(7) 0.0970(2) 0.0502(11) Uani 1 1 d . . . . .
H5 H 0.455933 -0.129256 0.073510 0.060 Uiso 1 1 calc R . . . .
C17 C 0.6365(2) -0.5938(7) 0.2478(2) 0.0461(10) Uani 1 1 d . . . . .
C39 C 0.2435(2) 0.9312(7) 0.3146(2) 0.0524(11) Uani 1 1 d . . . . .
H39 H 0.256393 0.817430 0.298430 0.063 Uiso 1 1 calc R . . . .
C35 C 0.2457(2) 1.1393(7) 0.4002(2) 0.0463(10) Uani 1 1 d . . . . .
C4 C 0.3999(2) 0.1138(7) 0.0662(2) 0.0515(11) Uani 1 1 d . . . . .
C36 C 0.2033(2) 1.2800(8) 0.3617(2) 0.0543(12) Uani 1 1 d . . . . .
H36 H 0.191396 1.393648 0.378671 0.065 Uiso 1 1 calc R . . . .
C3 C 0.3805(2) 0.2506(8) 0.1033(2) 0.0546(12) Uani 1 1 d . . . . .
H3 H 0.352767 0.352655 0.082624 0.066 Uiso 1 1 calc R . . . .
C20 C 0.6441(3) -0.7573(7) 0.2964(2) 0.0576(12) Uani 1 1 d . . . . .
H20A H 0.665268 -0.705857 0.338590 0.086 Uiso 1 1 calc GR . . . .
H20B H 0.669996 -0.862169 0.288155 0.086 Uiso 1 1 calc GR . . . .
H20C H 0.601748 -0.807512 0.293369 0.086 Uiso 1 1 calc GR . . . .
C38 C 0.1992(2) 1.0697(9) 0.2720(2) 0.0631(14) Uani 1 1 d . . . . .
H38 H 0.183450 1.045733 0.228233 0.076 Uiso 1 1 calc R . . . .
C13 C 0.3761(3) 0.1400(9) -0.0070(2) 0.0623(14) Uani 1 1 d . . . . .
C37 C 0.1803(3) 1.2401(9) 0.2971(3) 0.0673(15) Uani 1 1 d . . . . .
H37 H 0.151483 1.328443 0.269549 0.081 Uiso 1 1 calc R . . . .
C19 C 0.7022(3) -0.4968(9) 0.2578(4) 0.090(2) Uani 1 1 d . . . . .
H19A H 0.697103 -0.392092 0.227342 0.135 Uiso 1 1 calc GR . . . .
H19B H 0.732283 -0.593333 0.252231 0.135 Uiso 1 1 calc GR . . . .
H19C H 0.718816 -0.443532 0.300296 0.135 Uiso 1 1 calc GR . . . .
C18 C 0.6129(3) -0.6946(9) 0.1820(3) 0.084(2) Uani 1 1 d . . . . .
H18A H 0.569231 -0.742866 0.173432 0.126 Uiso 1 1 calc GR . . . .
H18B H 0.641369 -0.803179 0.181789 0.126 Uiso 1 1 calc GR . . . .
H18C H 0.613476 -0.600766 0.149751 0.126 Uiso 1 1 calc GR . . . .
C14 C 0.3020(3) 0.1640(12) -0.0315(2) 0.092(2) Uani 1 1 d . . . . .
H14A H 0.282306 0.055582 -0.016629 0.138 Uiso 1 1 calc GR . . . .
H14B H 0.286478 0.165380 -0.077345 0.138 Uiso 1 1 calc GR . . . .
H14C H 0.290448 0.286087 -0.015872 0.138 Uiso 1 1 calc GR . . . .
C15 C 0.4100(4) 0.3232(11) -0.0205(3) 0.098(2) Uani 1 1 d . . . . .
H15A H 0.387406 0.439317 -0.014292 0.147 Uiso 1 1 calc GR . . . .
H15B H 0.409776 0.319325 -0.063802 0.147 Uiso 1 1 calc GR . . . .
H15C H 0.454358 0.326552 0.008110 0.147 Uiso 1 1 calc GR . . . .
C16 C 0.3951(4) -0.0305(13) -0.0405(3) 0.128(4) Uani 1 1 d . . . . .
H16A H 0.441451 -0.050983 -0.022943 0.191 Uiso 1 1 calc GR . . . .
H16B H 0.383177 -0.001769 -0.085261 0.191 Uiso 1 1 calc GR . . . .
H16C H 0.372795 -0.147790 -0.034630 0.191 Uiso 1 1 calc GR . . . .


_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
S1 C31 1.747(4) . ?
S1 C35 1.765(5) . ?
O002 C27 1.236(4) . ?
N1 C21 1.419(5) . ?
N1 C8 1.406(5) . ?
N1 C1 1.411(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.379(5) . ?
C22 C21 1.396(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.400(5) . ?
C24 C27 1.487(5) . ?
C24 C25 1.395(5) . ?
C28 C27 1.496(5) . ?
C28 C29 1.389(5) . ?
C28 C33 1.413(5) . ?
C7 C8 1.396(5) . ?
C7 C6 1.454(5) . ?
C7 C12 1.392(6) . ?
C21 C26 1.390(6) . ?
C8 C9 1.398(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.393(6) . ?
C33 H33 0.9300 . ?
C33 C32 1.372(6) . ?
C26 H26 0.9300 . ?
C26 C25 1.367(6) . ?
C1 C6 1.398(6) . ?
C1 C2 1.381(6) . ?
C25 H25 0.9300 . ?
C30 C31 1.405(6) . ?
C30 C34 1.474(5) . ?
C32 H32 0.9300 . ?
C32 C31 1.390(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.373(6) . ?
C11 C10 1.412(6) . ?
C11 C12 1.381(6) . ?
C11 C17 1.534(6) . ?
C10 H10 0.9300 . ?
C6 C5 1.393(6) . ?
C12 H12 0.9300 . ?
C34 C39 1.291(7) . ?
C34 C35 1.418(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.383(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.383(6) . ?
C17 C20 1.515(6) . ?
C17 C19 1.517(7) . ?
C17 C18 1.536(7) . ?
C39 H39 0.9300 . ?
C39 C38 1.446(6) . ?
C35 C36 1.398(6) . ?
C4 C3 1.394(7) . ?
C4 C13 1.543(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.380(7) . ?
C3 H3 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C38 H38 0.9300 . ?
C38 C37 1.400(8) . ?
C13 C14 1.526(8) . ?
C13 C15 1.520(9) . ?
C13 C16 1.502(8) . ?
C37 H37 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 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
C31 S1 C35 89.8(2) . . ?
C8 N1 C21 125.8(3) . . ?
C8 N1 C1 107.3(3) . . ?
C1 N1 C21 126.8(3) . . ?
C23 C22 H22 120.3 . . ?
C23 C22 C21 119.4(3) . . ?
C21 C22 H22 120.3 . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.8(3) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 C27 124.2(3) . . ?
C25 C24 C23 117.4(4) . . ?
C25 C24 C27 118.2(3) . . ?
C29 C28 C27 124.0(3) . . ?
C29 C28 C33 118.4(4) . . ?
C33 C28 C27 117.6(3) . . ?
C8 C7 C6 106.6(4) . . ?
C12 C7 C8 120.6(4) . . ?
C12 C7 C6 132.7(4) . . ?
C22 C21 N1 121.1(3) . . ?
C26 C21 N1 119.7(4) . . ?
C26 C21 C22 119.2(4) . . ?
C7 C8 N1 109.8(3) . . ?
C7 C8 C9 120.2(4) . . ?
C9 C8 N1 129.9(4) . . ?
O002 C27 C24 118.2(3) . . ?
O002 C27 C28 119.1(3) . . ?
C24 C27 C28 122.7(3) . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.2(4) . . ?
C30 C29 H29 119.9 . . ?
C28 C33 H33 118.8 . . ?
C32 C33 C28 122.4(3) . . ?
C32 C33 H33 118.8 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.8(4) . . ?
C25 C26 H26 119.6 . . ?
C6 C1 N1 109.1(4) . . ?
C2 C1 N1 130.3(4) . . ?
C2 C1 C6 120.6(4) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.3(4) . . ?
C26 C25 H25 119.3 . . ?
C29 C30 C31 119.8(3) . . ?
C29 C30 C34 128.9(4) . . ?
C31 C30 C34 111.2(4) . . ?
C33 C32 H32 120.8 . . ?
C33 C32 C31 118.5(4) . . ?
C31 C32 H32 120.8 . . ?
C8 C9 H9 121.1 . . ?
C10 C9 C8 117.7(4) . . ?
C10 C9 H9 121.1 . . ?
C10 C11 C17 120.0(4) . . ?
C12 C11 C10 117.3(4) . . ?
C12 C11 C17 122.7(4) . . ?
C9 C10 C11 123.7(4) . . ?
C9 C10 H10 118.2 . . ?
C11 C10 H10 118.2 . . ?
C30 C31 S1 114.6(3) . . ?
C32 C31 S1 124.6(3) . . ?
C32 C31 C30 120.8(4) . . ?
C1 C6 C7 107.3(3) . . ?
C5 C6 C7 132.2(4) . . ?
C5 C6 C1 120.6(4) . . ?
C7 C12 H12 119.7 . . ?
C11 C12 C7 120.6(4) . . ?
C11 C12 H12 119.7 . . ?
C39 C34 C30 129.1(5) . . ?
C39 C34 C35 120.4(4) . . ?
C35 C34 C30 110.5(4) . . ?
C1 C2 H2 121.3 . . ?
C1 C2 C3 117.5(4) . . ?
C3 C2 H2 121.3 . . ?
C6 C5 H5 120.2 . . ?
C4 C5 C6 119.6(4) . . ?
C4 C5 H5 120.2 . . ?
C11 C17 C18 111.9(4) . . ?
C20 C17 C11 112.2(4) . . ?
C20 C17 C19 109.7(4) . . ?
C20 C17 C18 106.1(4) . . ?
C19 C17 C11 107.7(4) . . ?
C19 C17 C18 109.3(5) . . ?
C34 C39 H39 120.2 . . ?
C34 C39 C38 119.7(5) . . ?
C38 C39 H39 120.2 . . ?
C34 C35 S1 113.9(3) . . ?
C36 C35 S1 123.1(4) . . ?
C36 C35 C34 122.9(4) . . ?
C5 C4 C3 118.2(4) . . ?
C5 C4 C13 122.7(4) . . ?
C3 C4 C13 119.0(4) . . ?
C35 C36 H36 122.0 . . ?
C37 C36 C35 116.1(5) . . ?
C37 C36 H36 122.0 . . ?
C2 C3 C4 123.4(4) . . ?
C2 C3 H3 118.3 . . ?
C4 C3 H3 118.3 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C39 C38 H38 120.3 . . ?
C37 C38 C39 119.5(5) . . ?
C37 C38 H38 120.3 . . ?
C14 C13 C4 109.3(4) . . ?
C15 C13 C4 106.7(5) . . ?
C15 C13 C14 111.5(5) . . ?
C16 C13 C4 112.5(4) . . ?
C16 C13 C14 109.6(6) . . ?
C16 C13 C15 107.3(6) . . ?
C36 C37 C38 121.4(5) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?


_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.520
_oxdiff_exptl_absorpt_empirical_full_min 0.659
####################################################################### 
# 
# 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_cz-y-2
_database_code_depnum_ccdc_archive 'CCDC 1975025'
loop_
_audit_author_name
_audit_author_address
'Ji-Hua Tan'
;City University of Hong Kong
China
;
_audit_update_record             
;
2020-01-02 deposited with the CCDC.	2020-05-07 downloaded from the CCDC.
;
_audit_creation_date             2019-07-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H19 N O S'
_chemical_formula_sum            'C31 H19 N O S'
_chemical_formula_weight         453.53
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   16.7886(5)
_cell_length_b                   32.6553(9)
_cell_length_c                   8.0391(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.373(3)
_cell_angle_gamma                90
_cell_volume                     4370.9(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7839
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.4470
_cell_measurement_theta_min      2.6080
_shelx_estimated_absorpt_T_max   0.864
_shelx_estimated_absorpt_T_min   0.828
_exptl_absorpt_coefficient_mu    1.509
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            18374
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.596
_diffrn_reflns_theta_min         2.654
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  11.00   1.00    1.00    --  -41.11  38.00 -90.00   76
  2  ω   -111.00 -20.00   1.00    1.00    --  -41.11 -57.00 -90.00   91
  3  ω      1.00  78.00   1.00    1.00    --   41.11 -99.00 150.00   77
  4  ω     34.00  60.00   1.00    1.00    --  106.95 -95.00 120.00   26
  5  ω     33.00 133.00   1.00    1.00    --  106.95 -30.00  90.00  100
  6  ω     56.00 135.00   1.00    1.00    --  106.95 -30.00 -60.00   79
  7  ω     56.00 107.00   1.00    1.00    --  106.95 -95.00-120.00   51
  8  ω     28.00  99.00   1.00    1.00    --  106.95 -95.00   0.00   71
  9  ω     97.00 142.00   1.00    1.00    --  106.95 119.00  40.00   45
 10  ω     94.00 158.00   1.00    1.00    --  106.95 125.00  60.00   64
 11  ω    150.00 176.00   1.00    1.00    --  106.95 125.00-180.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0263678000
_diffrn_orient_matrix_UB_12      0.0467152000
_diffrn_orient_matrix_UB_13      0.0024607000
_diffrn_orient_matrix_UB_21      0.0482177000
_diffrn_orient_matrix_UB_22      -0.0020993000
_diffrn_orient_matrix_UB_23      0.0917747000
_diffrn_orient_matrix_UB_31      0.1852273000
_diffrn_orient_matrix_UB_32      -0.0060997000
_diffrn_orient_matrix_UB_33      -0.0118680000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8003
_reflns_number_total             8592
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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)'
_refine_diff_density_max         1.514
_refine_diff_density_min         -1.357
_refine_diff_density_rms         0.191
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         8592
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0828
_refine_ls_restrained_S_all      2.270
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1856
_refine_ls_wR_factor_ref         0.2103
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C27B-C28B
 1.38 with sigma of 0.02
3. Rigid bond restraints
 S1B, C31B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
S1B \\sim C31B: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
Uanis(C27B) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
5.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C8(H8), C17B(H17B), C10(H10), C5B(H5B), C3(H3), C15B(H15B), C2(H2),
 C18B(H18B), C12B(H12B), C15(H15), C25B(H25B), C14B(H14B), C16(H16), C19(H19),
 C24(H24), C27B(H27B), C5(H5), C18(H18), C31(H31), C9B(H9B), C27(H27), C4B(H4B),
  C4(H4), C21B(H21B), C30(H30), C2B(H2B), C10B(H10B), C3B(H3B), C30B(H30B),
 C29B(H29B), C26(H26), C25(H25), C28(H28), C29(H29), C11B(H11B), C24B(H24B),
 C28B(H28B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S -0.12827(8) 0.50095(4) 0.77251(17) 0.0253(4) Uani 1 1 d . . . . .
S1B S 0.44072(10) 0.53891(6) 0.7437(2) 0.0437(6) Uani 1 1 d . U . . .
O1 O 0.2552(2) 0.50285(13) 0.6720(5) 0.0282(9) Uani 1 1 d . . . . .
O004 O 0.7627(3) 0.42353(14) 1.0044(5) 0.0327(10) Uani 1 1 d . . . . .
N1 N 0.3682(3) 0.34173(15) 0.3502(7) 0.0258(10) Uani 1 1 d . . . . .
N006 N 0.8610(3) 0.33788(15) 0.3499(6) 0.0234(10) Uani 1 1 d . . . . .
C6 C 0.0247(3) 0.51626(17) 0.7824(6) 0.0202(11) Uani 1 1 d . . . . .
C6B C 0.8205(4) 0.32004(18) 0.2060(7) 0.0264(12) Uani 1 1 d . . . . .
C14 C 0.2443(3) 0.43690(19) 0.5569(7) 0.0241(12) Uani 1 1 d . . . . .
C9 C 0.1250(3) 0.47610(17) 0.6648(6) 0.0199(10) Uani 1 1 d . . . . .
C1 C -0.0086(3) 0.55133(18) 0.8654(6) 0.0223(11) Uani 1 1 d . . . . .
C11 C -0.0150(3) 0.45367(18) 0.6337(7) 0.0254(12) Uani 1 1 d . . . . .
H11 H -0.054354 0.434862 0.593360 0.030 Uiso 1 1 calc R . . . .
C20 C 0.3364(4) 0.31965(18) 0.2083(8) 0.0299(13) Uani 1 1 d . . . . .
C17 C 0.3273(3) 0.37310(18) 0.4243(8) 0.0276(12) Uani 1 1 d . . . . .
C7B C 0.9403(4) 0.32484(19) 0.3694(8) 0.0314(13) Uani 1 1 d . . . . .
C16B C 0.7606(4) 0.40414(18) 0.7214(7) 0.0269(12) Uani 1 1 d . . . . .
C8 C 0.1048(3) 0.51003(18) 0.7566(7) 0.0237(11) Uani 1 1 d . . . . .
H8 H 0.144319 0.528415 0.800384 0.028 Uiso 1 1 calc R . . . .
C17B C 0.7493(3) 0.41858(19) 0.5541(7) 0.0248(11) Uani 1 1 d . . . . .
H17B H 0.720147 0.442389 0.526858 0.030 Uiso 1 1 calc R . . . .
C13 C 0.2104(3) 0.47385(17) 0.6331(7) 0.0213(10) Uani 1 1 d . . . . .
C23 C 0.4487(3) 0.33076(18) 0.3868(9) 0.0293(13) Uani 1 1 d . . . . .
C22 C 0.4678(4) 0.30202(19) 0.2722(10) 0.0376(16) Uani 1 1 d . . . . .
C13B C 0.8256(4) 0.36076(19) 0.4711(8) 0.0294(13) Uani 1 1 d . . . . .
C1B C 0.8733(5) 0.29609(19) 0.1274(8) 0.0348(15) Uani 1 1 d . . . . .
C12 C -0.0335(3) 0.48725(17) 0.7242(7) 0.0222(11) Uani 1 1 d . . . . .
C10 C 0.0646(3) 0.44850(17) 0.6036(7) 0.0217(11) Uani 1 1 d . . . . .
H10 H 0.077682 0.426072 0.541192 0.026 Uiso 1 1 calc R . . . .
C8B C 0.9518(4) 0.29879(19) 0.2331(9) 0.0364(16) Uani 1 1 d . . . . .
C7 C -0.0924(3) 0.54684(18) 0.8660(7) 0.0237(11) Uani 1 1 d . . . . .
C19B C 0.7304(4) 0.42728(19) 0.8619(7) 0.0271(12) Uani 1 1 d . . . . .
C5B C 0.7398(4) 0.3225(2) 0.1445(7) 0.0340(14) Uani 1 1 d . . . . .
H5B H 0.705245 0.338409 0.199052 0.041 Uiso 1 1 calc R . . . .
C3 C -0.0138(4) 0.6157(2) 1.0041(8) 0.0328(13) Uani 1 1 d . . . . .
H3 H 0.011433 0.638941 1.052348 0.039 Uiso 1 1 calc R . . . .
C20B C 0.6587(4) 0.4553(2) 0.8232(8) 0.0324(14) Uani 1 1 d . . . . .
C15B C 0.8063(3) 0.36952(19) 0.7617(7) 0.0263(12) Uani 1 1 d . . . . .
H15B H 0.816204 0.361077 0.872879 0.032 Uiso 1 1 calc R . . . .
C2 C 0.0309(4) 0.58628(18) 0.9338(7) 0.0280(12) Uani 1 1 d . . . . .
H2 H 0.085762 0.589697 0.932133 0.034 Uiso 1 1 calc R . . . .
C23B C 0.5215(4) 0.5041(2) 0.7655(9) 0.0379(16) Uani 1 1 d . . . . .
C18B C 0.7825(4) 0.39670(18) 0.4297(7) 0.0278(12) Uani 1 1 d . . . . .
H18B H 0.775875 0.406122 0.319618 0.033 Uiso 1 1 calc R . . . .
C21 C 0.3978(4) 0.29493(19) 0.1571(9) 0.0366(15) Uani 1 1 d . . . . .
C12B C 1.0030(4) 0.3339(2) 0.4927(9) 0.0377(15) Uani 1 1 d . . . . .
H12B H 0.995869 0.351822 0.579684 0.045 Uiso 1 1 calc R . . . .
C15 C 0.3067(3) 0.44557(19) 0.4594(7) 0.0250(11) Uani 1 1 d . . . . .
H15 H 0.319958 0.472599 0.439021 0.030 Uiso 1 1 calc R . . . .
C25B C 0.5937(4) 0.4447(2) 0.7042(8) 0.0338(14) Uani 1 1 d . . . . .
H25B H 0.597604 0.420965 0.641846 0.041 Uiso 1 1 calc R . . . .
C14B C 0.8378(3) 0.34714(19) 0.6382(7) 0.0258(11) Uani 1 1 d . . . . .
H14B H 0.866694 0.323285 0.666035 0.031 Uiso 1 1 calc R . . . .
C22B C 0.5826(4) 0.5162(2) 0.8810(8) 0.0314(13) Uani 1 1 d . . . . .
C16 C 0.3481(3) 0.41375(18) 0.3939(8) 0.0277(12) Uani 1 1 d . . . . .
H16 H 0.389257 0.419406 0.330296 0.033 Uiso 1 1 calc R . . . .
C19 C 0.2240(4) 0.3969(2) 0.5841(8) 0.0323(13) Uani 1 1 d . . . . .
H19 H 0.181775 0.391073 0.644723 0.039 Uiso 1 1 calc R . . . .
C24 C 0.5027(4) 0.3454(2) 0.5175(9) 0.0360(15) Uani 1 1 d . . . . .
H24 H 0.488344 0.364994 0.592059 0.043 Uiso 1 1 calc R . . . .
C27B C 0.6235(4) 0.5754(2) 1.0688(8) 0.0390(15) Uani 1 1 d D U . . .
H27B H 0.673963 0.565057 1.109075 0.047 Uiso 1 1 calc R . . . .
C5 C -0.1358(4) 0.5769(2) 0.9359(8) 0.0312(13) Uani 1 1 d . . . . .
H5 H -0.190879 0.574075 0.936810 0.037 Uiso 1 1 calc R . . . .
C18 C 0.2668(4) 0.3650(2) 0.5202(9) 0.0352(14) Uani 1 1 d . . . . .
H18 H 0.254262 0.338049 0.542875 0.042 Uiso 1 1 calc R . . . .
C31 C 0.2594(5) 0.3209(2) 0.1247(9) 0.0388(15) Uani 1 1 d . . . . .
H31 H 0.219937 0.337365 0.161572 0.047 Uiso 1 1 calc R . . . .
C9B C 1.0260(5) 0.2818(2) 0.2222(13) 0.051(2) Uani 1 1 d . . . . .
H9B H 1.034387 0.265549 0.131066 0.062 Uiso 1 1 calc R . . . .
C27 C 0.5466(5) 0.2852(2) 0.2923(12) 0.047(2) Uani 1 1 d . . . . .
H27 H 0.561025 0.265209 0.219337 0.057 Uiso 1 1 calc R . . . .
C4B C 0.7109(5) 0.3008(2) -0.0011(8) 0.0431(18) Uani 1 1 d . . . . .
H4B H 0.657195 0.302369 -0.046508 0.052 Uiso 1 1 calc R . . . .
C4 C -0.0964(4) 0.6108(2) 1.0033(7) 0.0303(13) Uani 1 1 d . . . . .
H4 H -0.125408 0.631107 1.050016 0.036 Uiso 1 1 calc R . . . .
C21B C 0.6519(4) 0.4905(2) 0.9122(8) 0.0334(13) Uani 1 1 d . . . . .
H21B H 0.693233 0.497984 0.994880 0.040 Uiso 1 1 calc R . . . .
C30 C 0.2435(6) 0.2962(3) -0.0189(10) 0.0504(19) Uani 1 1 d . . . . .
H30 H 0.192134 0.296302 -0.078229 0.060 Uiso 1 1 calc R . . . .
C2B C 0.8453(6) 0.2738(2) -0.0162(9) 0.049(2) Uani 1 1 d . . . . .
H2B H 0.880423 0.257766 -0.068821 0.059 Uiso 1 1 calc R . . . .
C10B C 1.0874(5) 0.2893(3) 0.3488(14) 0.059(3) Uani 1 1 d . . . . .
H10B H 1.136902 0.276769 0.345979 0.071 Uiso 1 1 calc R . . . .
C31B C 0.4936(4) 0.5707(3) 0.8928(10) 0.0429(11) Uani 1 1 d . U . . .
C3B C 0.7666(6) 0.2759(2) -0.0784(9) 0.051(2) Uani 1 1 d . . . . .
H3B H 0.748000 0.260783 -0.173565 0.061 Uiso 1 1 calc R . . . .
C30B C 0.4668(6) 0.6094(3) 0.9424(10) 0.051(2) Uani 1 1 d . . . . .
H30B H 0.416115 0.619222 0.901398 0.061 Uiso 1 1 calc R . . . .
C29B C 0.5164(5) 0.6310(3) 1.0488(11) 0.051(2) Uani 1 1 d . . . . .
H29B H 0.500356 0.656879 1.079090 0.061 Uiso 1 1 calc R . . . .
C26B C 0.5688(4) 0.5555(2) 0.9581(8) 0.0373(15) Uani 1 1 d . . . . .
C26 C 0.6008(4) 0.2992(2) 0.4220(12) 0.048(2) Uani 1 1 d . . . . .
H26 H 0.652541 0.288484 0.436626 0.058 Uiso 1 1 calc R . . . .
C25 C 0.5805(4) 0.3290(3) 0.5314(11) 0.0448(18) Uani 1 1 d . . . . .
H25 H 0.619265 0.338303 0.616018 0.054 Uiso 1 1 calc R . . . .
C28 C 0.3789(6) 0.2707(2) 0.0143(11) 0.049(2) Uani 1 1 d . . . . .
H28 H 0.417573 0.253716 -0.022250 0.059 Uiso 1 1 calc R . . . .
C29 C 0.3012(7) 0.2722(3) -0.0736(12) 0.057(2) Uani 1 1 d . . . . .
H29 H 0.288963 0.256600 -0.170258 0.069 Uiso 1 1 calc R . . . .
C11B C 1.0766(5) 0.3157(3) 0.4828(13) 0.056(2) Uani 1 1 d . . . . .
H11B H 1.119375 0.320813 0.565599 0.067 Uiso 1 1 calc R . . . .
C24B C 0.5229(4) 0.4678(2) 0.6737(9) 0.0397(16) Uani 1 1 d . . . . .
H24B H 0.479639 0.459561 0.597190 0.048 Uiso 1 1 calc R . . . .
C28B C 0.5922(5) 0.6166(2) 1.1185(10) 0.0420(16) Uani 1 1 d D . . . .
H28B H 0.623784 0.632630 1.196610 0.050 Uiso 1 1 calc R . . . .


_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
S1 C12 1.744(5) . ?
S1 C7 1.749(6) . ?
S1B C23B 1.760(8) . ?
S1B C31B 1.741(9) . ?
O1 C13 1.225(7) . ?
O004 C19B 1.209(8) . ?
N1 C20 1.397(8) . ?
N1 C17 1.407(7) . ?
N1 C23 1.391(7) . ?
N006 C6B 1.392(7) . ?
N006 C7B 1.387(8) . ?
N006 C13B 1.418(7) . ?
C6 C1 1.471(8) . ?
C6 C8 1.402(7) . ?
C6 C12 1.397(7) . ?
C6B C1B 1.392(8) . ?
C6B C5B 1.383(9) . ?
C14 C13 1.499(8) . ?
C14 C15 1.414(7) . ?
C14 C19 1.373(9) . ?
C9 C8 1.397(8) . ?
C9 C13 1.490(7) . ?
C9 C10 1.398(7) . ?
C1 C7 1.414(7) . ?
C1 C2 1.397(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.374(8) . ?
C11 C10 1.397(7) . ?
C20 C21 1.411(8) . ?
C20 C31 1.379(10) . ?
C17 C16 1.402(9) . ?
C17 C18 1.377(8) . ?
C7B C8B 1.419(9) . ?
C7B C12B 1.382(10) . ?
C16B C17B 1.415(8) . ?
C16B C19B 1.500(8) . ?
C16B C15B 1.381(9) . ?
C8 H8 0.9300 . ?
C17B H17B 0.9300 . ?
C17B C18B 1.401(8) . ?
C23 C22 1.382(9) . ?
C23 C24 1.382(10) . ?
C22 C21 1.419(12) . ?
C22 C27 1.422(10) . ?
C13B C18B 1.396(9) . ?
C13B C14B 1.405(8) . ?
C1B C8B 1.477(11) . ?
C1B C2B 1.394(10) . ?
C10 H10 0.9300 . ?
C8B C9B 1.376(10) . ?
C7 C5 1.385(8) . ?
C19B C20B 1.512(9) . ?
C5B H5B 0.9300 . ?
C5B C4B 1.402(9) . ?
C3 H3 0.9300 . ?
C3 C2 1.383(9) . ?
C3 C4 1.396(9) . ?
C20B C25B 1.399(10) . ?
C20B C21B 1.368(9) . ?
C15B H15B 0.9300 . ?
C15B C14B 1.390(8) . ?
C2 H2 0.9300 . ?
C23B C22B 1.352(10) . ?
C23B C24B 1.398(11) . ?
C18B H18B 0.9300 . ?
C21 C28 1.397(11) . ?
C12B H12B 0.9300 . ?
C12B C11B 1.384(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.391(8) . ?
C25B H25B 0.9300 . ?
C25B C24B 1.403(9) . ?
C14B H14B 0.9300 . ?
C22B C21B 1.428(9) . ?
C22B C26B 1.457(10) . ?
C16 H16 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.400(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.403(9) . ?
C27B H27B 0.9300 . ?
C27B C26B 1.361(10) . ?
C27B C28B 1.516(9) . ?
C5 H5 0.9300 . ?
C5 C4 1.365(9) . ?
C18 H18 0.9300 . ?
C31 H31 0.9300 . ?
C31 C30 1.406(10) . ?
C9B H9B 0.9300 . ?
C9B C10B 1.374(15) . ?
C27 H27 0.9300 . ?
C27 C26 1.372(14) . ?
C4B H4B 0.9300 . ?
C4B C3B 1.438(13) . ?
C4 H4 0.9300 . ?
C21B H21B 0.9300 . ?
C30 H30 0.9300 . ?
C30 C29 1.364(13) . ?
C2B H2B 0.9300 . ?
C2B C3B 1.354(14) . ?
C10B H10B 0.9300 . ?
C10B C11B 1.408(14) . ?
C31B C30B 1.414(12) . ?
C31B C26B 1.395(10) . ?
C3B H3B 0.9300 . ?
C30B H30B 0.9300 . ?
C30B C29B 1.318(14) . ?
C29B H29B 0.9300 . ?
C29B C28B 1.404(11) . ?
C26 H26 0.9300 . ?
C26 C25 1.382(12) . ?
C25 H25 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.402(15) . ?
C29 H29 0.9300 . ?
C11B H11B 0.9300 . ?
C24B H24B 0.9300 . ?
C28B H28B 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
C12 S1 C7 92.4(3) . . ?
C31B S1B C23B 89.9(4) . . ?
C20 N1 C17 124.4(5) . . ?
C23 N1 C20 107.4(5) . . ?
C23 N1 C17 127.6(5) . . ?
C6B N006 C13B 126.1(5) . . ?
C7B N006 C6B 108.9(5) . . ?
C7B N006 C13B 124.4(5) . . ?
C8 C6 C1 127.4(5) . . ?
C12 C6 C1 112.9(5) . . ?
C12 C6 C8 119.6(5) . . ?
C1B C6B N006 109.9(6) . . ?
C5B C6B N006 128.6(5) . . ?
C5B C6B C1B 121.4(6) . . ?
C15 C14 C13 114.4(5) . . ?
C19 C14 C13 125.8(5) . . ?
C19 C14 C15 119.7(5) . . ?
C8 C9 C13 115.7(5) . . ?
C8 C9 C10 118.9(5) . . ?
C10 C9 C13 125.4(5) . . ?
C7 C1 C6 110.9(5) . . ?
C2 C1 C6 128.8(5) . . ?
C2 C1 C7 120.3(5) . . ?
C12 C11 H11 120.8 . . ?
C12 C11 C10 118.3(5) . . ?
C10 C11 H11 120.8 . . ?
N1 C20 C21 108.4(6) . . ?
C31 C20 N1 128.2(5) . . ?
C31 C20 C21 123.3(6) . . ?
C16 C17 N1 118.0(5) . . ?
C18 C17 N1 122.2(6) . . ?
C18 C17 C16 119.7(5) . . ?
N006 C7B C8B 108.7(6) . . ?
C12B C7B N006 130.2(6) . . ?
C12B C7B C8B 121.1(6) . . ?
C17B C16B C19B 122.1(5) . . ?
C15B C16B C17B 119.9(5) . . ?
C15B C16B C19B 117.8(5) . . ?
C6 C8 H8 120.1 . . ?
C9 C8 C6 119.7(5) . . ?
C9 C8 H8 120.1 . . ?
C16B C17B H17B 120.3 . . ?
C18B C17B C16B 119.4(6) . . ?
C18B C17B H17B 120.3 . . ?
O1 C13 C14 118.3(5) . . ?
O1 C13 C9 119.4(5) . . ?
C9 C13 C14 122.3(5) . . ?
C22 C23 N1 109.7(6) . . ?
C24 C23 N1 126.6(6) . . ?
C24 C23 C22 123.7(6) . . ?
C23 C22 C21 107.5(6) . . ?
C23 C22 C27 118.7(8) . . ?
C21 C22 C27 133.8(7) . . ?
C18B C13B N006 122.0(6) . . ?
C18B C13B C14B 120.1(5) . . ?
C14B C13B N006 117.9(6) . . ?
C6B C1B C8B 106.2(5) . . ?
C6B C1B C2B 120.2(7) . . ?
C2B C1B C8B 133.5(7) . . ?
C6 C12 S1 111.7(4) . . ?
C11 C12 S1 126.7(4) . . ?
C11 C12 C6 121.5(5) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.8(5) . . ?
C11 C10 H10 119.1 . . ?
C7B C8B C1B 106.3(5) . . ?
C9B C8B C7B 120.3(8) . . ?
C9B C8B C1B 133.4(7) . . ?
C1 C7 S1 112.1(4) . . ?
C5 C7 S1 127.7(5) . . ?
C5 C7 C1 120.2(6) . . ?
O004 C19B C16B 120.6(6) . . ?
O004 C19B C20B 120.3(5) . . ?
C16B C19B C20B 119.1(5) . . ?
C6B C5B H5B 120.4 . . ?
C6B C5B C4B 119.2(7) . . ?
C4B C5B H5B 120.4 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.6(6) . . ?
C4 C3 H3 119.7 . . ?
C25B C20B C19B 121.5(6) . . ?
C21B C20B C19B 121.3(6) . . ?
C21B C20B C25B 117.1(6) . . ?
C16B C15B H15B 119.6 . . ?
C16B C15B C14B 120.9(5) . . ?
C14B C15B H15B 119.6 . . ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.2(6) . . ?
C3 C2 H2 120.9 . . ?
C22B C23B S1B 112.9(6) . . ?
C22B C23B C24B 123.1(7) . . ?
C24B C23B S1B 124.1(6) . . ?
C17B C18B H18B 120.0 . . ?
C13B C18B C17B 120.0(5) . . ?
C13B C18B H18B 120.0 . . ?
C20 C21 C22 106.9(6) . . ?
C28 C21 C20 117.8(7) . . ?
C28 C21 C22 135.3(7) . . ?
C7B C12B H12B 121.0 . . ?
C7B C12B C11B 118.0(8) . . ?
C11B C12B H12B 121.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.1(6) . . ?
C16 C15 H15 120.0 . . ?
C20B C25B H25B 118.1 . . ?
C24B C25B C20B 123.7(7) . . ?
C24B C25B H25B 118.1 . . ?
C13B C14B H14B 120.2 . . ?
C15B C14B C13B 119.6(5) . . ?
C15B C14B H14B 120.2 . . ?
C23B C22B C21B 118.7(6) . . ?
C23B C22B C26B 113.5(6) . . ?
C21B C22B C26B 127.8(6) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 C17 119.6(5) . . ?
C15 C16 H16 120.2 . . ?
C14 C19 H19 120.1 . . ?
C14 C19 C18 119.9(5) . . ?
C18 C19 H19 120.1 . . ?
C23 C24 H24 121.9 . . ?
C23 C24 C25 116.3(7) . . ?
C25 C24 H24 121.9 . . ?
C26B C27B H27B 124.2 . . ?
C26B C27B C28B 111.6(7) . . ?
C28B C27B H27B 124.2 . . ?
C7 C5 H5 120.6 . . ?
C4 C5 C7 118.8(6) . . ?
C4 C5 H5 120.6 . . ?
C17 C18 C19 120.9(6) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C20 C31 H31 121.6 . . ?
C20 C31 C30 116.8(7) . . ?
C30 C31 H31 121.6 . . ?
C8B C9B H9B 120.7 . . ?
C10B C9B C8B 118.6(8) . . ?
C10B C9B H9B 120.7 . . ?
C22 C27 H27 120.9 . . ?
C26 C27 C22 118.3(7) . . ?
C26 C27 H27 120.9 . . ?
C5B C4B H4B 120.9 . . ?
C5B C4B C3B 118.2(8) . . ?
C3B C4B H4B 120.9 . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.7(6) . . ?
C5 C4 H4 119.2 . . ?
C20B C21B C22B 121.5(7) . . ?
C20B C21B H21B 119.3 . . ?
C22B C21B H21B 119.3 . . ?
C31 C30 H30 119.1 . . ?
C29 C30 C31 121.8(9) . . ?
C29 C30 H30 119.1 . . ?
C1B C2B H2B 120.4 . . ?
C3B C2B C1B 119.3(7) . . ?
C3B C2B H2B 120.4 . . ?
C9B C10B H10B 119.4 . . ?
C9B C10B C11B 121.2(7) . . ?
C11B C10B H10B 119.4 . . ?
C30B C31B S1B 125.1(6) . . ?
C26B C31B S1B 113.7(6) . . ?
C26B C31B C30B 121.1(8) . . ?
C4B C3B H3B 119.1 . . ?
C2B C3B C4B 121.8(6) . . ?
C2B C3B H3B 119.1 . . ?
C31B C30B H30B 121.2 . . ?
C29B C30B C31B 117.6(8) . . ?
C29B C30B H30B 121.2 . . ?
C30B C29B H29B 118.5 . . ?
C30B C29B C28B 123.0(9) . . ?
C28B C29B H29B 118.5 . . ?
C27B C26B C22B 124.6(7) . . ?
C27B C26B C31B 125.3(8) . . ?
C31B C26B C22B 109.9(7) . . ?
C27 C26 H26 119.2 . . ?
C27 C26 C25 121.7(6) . . ?
C25 C26 H26 119.2 . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.4(8) . . ?
C26 C25 H25 119.3 . . ?
C21 C28 H28 120.2 . . ?
C21 C28 C29 119.5(7) . . ?
C29 C28 H28 120.2 . . ?
C30 C29 C28 120.8(8) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C12B C11B C10B 120.7(9) . . ?
C12B C11B H11B 119.6 . . ?
C10B C11B H11B 119.6 . . ?
C23B C24B H24B 122.1 . . ?
C25B C24B C23B 115.9(7) . . ?
C25B C24B H24B 122.1 . . ?
C27B C28B H28B 119.4 . . ?
C29B C28B C27B 121.3(8) . . ?
C29B C28B H28B 119.4 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.051 0.197 0.355 9.5 0.1 ?
2 0.051 0.303 0.855 9.5 0.1 ?
3 -0.051 0.697 0.145 9.5 0.1 ?
4 -0.051 0.803 0.645 9.5 0.1 ?


_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.183
_oxdiff_exptl_absorpt_empirical_full_min 0.725
