# 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_20170801
_database_code_depnum_ccdc_archive 'CCDC 1970403'
loop_
_audit_author_name
_audit_author_address
'zhan yang'
;School of chemistry, Sun Yat Sen University
China
;
_audit_update_record             
;
2019-12-06 deposited with the CCDC.	2020-05-05 downloaded from the CCDC.
;
_audit_creation_date             2017-08-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_chemical_name_common            ?
_chemical_name_systematic        4CzP
_chemical_formula_moiety         'C30 H21 N O2 S'
_chemical_formula_sum            'C30 H21 N O2 S'
_chemical_formula_weight         459.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOS
_chemical_oxdiff_usercomment     Smono-2-Ph
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                   9.8750(2)
_cell_length_b                   7.80707(14)
_cell_length_c                   30.3009(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.282(2)
_cell_angle_gamma                90
_cell_volume                     2317.20(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4726
_cell_measurement_temperature    295.94(10)
_cell_measurement_theta_max      74.0970
_cell_measurement_theta_min      4.5570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.461
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (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    1.317
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.060
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            8412
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.909
_diffrn_reflns_theta_min         4.567
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.94(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -90.00 -63.00   1.00    1.00    --  -41.89 125.00-150.00   27
  2  ω   -105.00 -22.00   1.00    1.00    --  -41.89 -37.00   0.00   83
  3  ω   -111.00 -23.00   1.00    1.00    --  -41.89 -37.00  90.00   88
  4  ω     26.00 109.00   1.00    1.48    --  107.79 -94.00 150.00   83
  5  ω     84.00 109.00   1.00    1.48    --  107.79 -94.00  60.00   25
  6  ω     38.00 134.00   1.00    1.48    --  107.79 -61.00 150.00   96
  7  ω     87.00 175.00   1.00    1.48    --  107.79  30.00  60.00   88
  8  ω     76.00 102.00   1.00    1.48    --  107.79 -94.00-120.00   26
  9  ω     32.00 127.00   1.00    1.48    --  107.79 -30.00-120.00   95
;
_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      0.1258359000
_diffrn_orient_matrix_UB_12      0.0102325000
_diffrn_orient_matrix_UB_13      0.0355994000
_diffrn_orient_matrix_UB_21      -0.0922192000
_diffrn_orient_matrix_UB_22      -0.0282721000
_diffrn_orient_matrix_UB_23      0.0367241000
_diffrn_orient_matrix_UB_31      0.0200512000
_diffrn_orient_matrix_UB_32      -0.1949711000
_diffrn_orient_matrix_UB_33      -0.0034732000
_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                4128
_reflns_number_total             4589
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.00162(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4589
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0541P)²+0.3986P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1062
_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:
 C008(H008), C009(H009), C00B(H00B), C00F(H00F), C00G(H00G), C00H(H00H),
 C00J(H00J), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Y(H00Y)
;
_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
S001 S 0.63011(4) -0.04519(4) 0.64683(2) 0.04054(12) Uani 1 1 d . . . . .
O002 O 0.58012(12) -0.21315(13) 0.63442(4) 0.0509(3) Uani 1 1 d . . . . .
O003 O 0.76205(12) 0.00302(17) 0.63572(4) 0.0583(3) Uani 1 1 d . . . . .
N004 N 0.24036(12) 0.47998(16) 0.56628(4) 0.0430(3) Uani 1 1 d . . . . .
C005 C 0.33157(14) 0.35332(18) 0.58572(5) 0.0387(3) Uani 1 1 d . . . . .
C006 C 0.27491(15) 0.61597(18) 0.53998(5) 0.0400(3) Uani 1 1 d . . . . .
C007 C 0.51105(14) 0.10779(18) 0.62308(4) 0.0372(3) Uani 1 1 d . . . . .
C008 C 0.30141(15) 0.18080(18) 0.57889(5) 0.0404(3) Uani 1 1 d . . . . .
H008 H 0.2209 0.1484 0.5616 0.048 Uiso 1 1 calc R . . . .
C009 C 0.39122(15) 0.05698(17) 0.59779(5) 0.0394(3) Uani 1 1 d . . . . .
H009 H 0.3712 -0.0587 0.5935 0.047 Uiso 1 1 calc R . . . .
C00A C 0.63499(16) -0.01553(19) 0.70548(5) 0.0429(3) Uani 1 1 d . . . . .
C00B C 0.45221(15) 0.40284(19) 0.61138(5) 0.0437(3) Uani 1 1 d . . . . .
H00B H 0.4720 0.5184 0.6160 0.052 Uiso 1 1 calc R . . . .
C00C C 0.15645(16) 0.71161(18) 0.52618(5) 0.0425(3) Uani 1 1 d . . . . .
C00D C 0.10050(15) 0.48916(19) 0.56961(5) 0.0418(3) Uani 1 1 d . . . . .
C00E C 0.04623(15) 0.63276(19) 0.54574(5) 0.0436(3) Uani 1 1 d . . . . .
C00F C 0.54206(15) 0.27998(19) 0.62988(5) 0.0425(3) Uani 1 1 d . . . . .
H00F H 0.6231 0.3122 0.6469 0.051 Uiso 1 1 calc R . . . .
C00G C 0.16465(19) 0.8480(2) 0.49683(5) 0.0519(4) Uani 1 1 d . . . . .
H00G H 0.0874 0.9126 0.4871 0.062 Uiso 1 1 calc R . . . .
C00H C 0.39933(17) 0.6541(2) 0.52553(5) 0.0473(3) Uani 1 1 d . . . . .
H00H H 0.4770 0.5900 0.5349 0.057 Uiso 1 1 calc R . . . .
C00I C 0.37559(18) -0.0450(2) 0.70557(5) 0.0529(4) Uani 1 1 d . . . . .
C00J C 0.02097(17) 0.3834(2) 0.59281(6) 0.0522(4) Uani 1 1 d . . . . .
H00J H 0.0582 0.2887 0.6086 0.063 Uiso 1 1 calc R . . . .
C00K C 0.51827(18) -0.0168(2) 0.72738(5) 0.0489(4) Uani 1 1 d . . . . .
C00L C 0.40378(19) 0.7903(2) 0.49673(6) 0.0550(4) Uani 1 1 d . . . . .
H00L H 0.4861 0.8187 0.4867 0.066 Uiso 1 1 calc R . . . .
C00M C 0.2875(2) 0.8863(2) 0.48235(6) 0.0576(4) Uani 1 1 d . . . . .
H00M H 0.2931 0.9771 0.4628 0.069 Uiso 1 1 calc R . . . .
C00N C -0.17133(19) 0.5666(3) 0.56873(7) 0.0664(5) Uani 1 1 d . . . . .
H00N H -0.2632 0.5919 0.5690 0.080 Uiso 1 1 calc R . . . .
C00O C 0.33528(19) -0.1985(3) 0.68530(6) 0.0609(5) Uani 1 1 d . . . . .
H00O H 0.3974 -0.2879 0.6850 0.073 Uiso 1 1 calc R . . . .
C00P C 0.76401(19) 0.0152(2) 0.72835(6) 0.0563(4) Uani 1 1 d . . . . .
H00P H 0.8401 0.0151 0.7131 0.068 Uiso 1 1 calc R . . . .
C00Q C -0.09233(17) 0.6713(2) 0.54565(6) 0.0573(4) Uani 1 1 d . . . . .
H00Q H -0.1306 0.7661 0.5302 0.069 Uiso 1 1 calc R . . . .
C00R C -0.11568(19) 0.4245(3) 0.59148(6) 0.0623(5) Uani 1 1 d . . . . .
H00R H -0.1716 0.3548 0.6063 0.075 Uiso 1 1 calc R . . . .
C00S C 0.5394(2) 0.0167(3) 0.77301(6) 0.0677(5) Uani 1 1 d . . . . .
H00S H 0.4646 0.0178 0.7888 0.081 Uiso 1 1 calc R . . . .
C00T C 0.6674(3) 0.0481(3) 0.79543(6) 0.0754(6) Uani 1 1 d . . . . .
H00T H 0.6773 0.0709 0.8258 0.090 Uiso 1 1 calc R . . . .
C00U C 0.2797(2) 0.0848(3) 0.70721(7) 0.0724(6) Uani 1 1 d . . . . .
H00U H 0.3056 0.1873 0.7215 0.087 Uiso 1 1 calc R . . . .
C00V C 0.7793(2) 0.0459(3) 0.77345(7) 0.0705(6) Uani 1 1 d . . . . .
H00V H 0.8656 0.0650 0.7888 0.085 Uiso 1 1 calc R . . . .
C00W C 0.1999(2) -0.2191(4) 0.66517(7) 0.0811(7) Uani 1 1 d . . . . .
H00W H 0.1727 -0.3214 0.6510 0.097 Uiso 1 1 calc R . . . .
C00X C 0.1461(2) 0.0627(4) 0.68783(10) 0.0920(8) Uani 1 1 d . . . . .
H00X H 0.0825 0.1497 0.6894 0.110 Uiso 1 1 calc R . . . .
C00Y C 0.1077(2) -0.0872(5) 0.66643(9) 0.0956(9) Uani 1 1 d . . . . .
H00Y H 0.0186 -0.1002 0.6526 0.115 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
S001 O002 1.4344(11) . ?
S001 O003 1.4366(12) . ?
S001 C007 1.7641(14) . ?
S001 C00A 1.7868(15) . ?
N004 C005 1.4147(18) . ?
N004 C006 1.3956(19) . ?
N004 C00D 1.3993(19) . ?
C005 C008 1.389(2) . ?
C005 C00B 1.392(2) . ?
C006 C00C 1.406(2) . ?
C006 C00H 1.388(2) . ?
C007 C009 1.384(2) . ?
C007 C00F 1.388(2) . ?
C008 H008 0.9300 . ?
C008 C009 1.386(2) . ?
C009 H009 0.9300 . ?
C00A C00K 1.401(2) . ?
C00A C00P 1.392(2) . ?
C00B H00B 0.9300 . ?
C00B C00F 1.377(2) . ?
C00C C00E 1.442(2) . ?
C00C C00G 1.396(2) . ?
C00D C00E 1.403(2) . ?
C00D C00J 1.390(2) . ?
C00E C00Q 1.401(2) . ?
C00F H00F 0.9300 . ?
C00G H00G 0.9300 . ?
C00G C00M 1.374(3) . ?
C00H H00H 0.9300 . ?
C00H C00L 1.380(2) . ?
C00I C00K 1.495(2) . ?
C00I C00O 1.382(3) . ?
C00I C00U 1.392(3) . ?
C00J H00J 0.9300 . ?
C00J C00R 1.383(2) . ?
C00K C00S 1.397(2) . ?
C00L H00L 0.9300 . ?
C00L C00M 1.394(3) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00N C00Q 1.380(3) . ?
C00N C00R 1.382(3) . ?
C00O H00O 0.9300 . ?
C00O C00W 1.406(3) . ?
C00P H00P 0.9300 . ?
C00P C00V 1.377(3) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C00T 1.379(3) . ?
C00T H00T 0.9300 . ?
C00T C00V 1.361(3) . ?
C00U H00U 0.9300 . ?
C00U C00X 1.386(3) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00W C00Y 1.379(4) . ?
C00X H00X 0.9300 . ?
C00X C00Y 1.367(4) . ?
C00Y H00Y 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 118.05(8) . . ?
O002 S001 C007 108.81(7) . . ?
O002 S001 C00A 110.13(7) . . ?
O003 S001 C007 107.72(7) . . ?
O003 S001 C00A 106.75(8) . . ?
C007 S001 C00A 104.51(7) . . ?
C006 N004 C005 125.50(12) . . ?
C006 N004 C00D 108.49(12) . . ?
C00D N004 C005 126.00(12) . . ?
C008 C005 N004 120.16(13) . . ?
C008 C005 C00B 120.30(13) . . ?
C00B C005 N004 119.53(13) . . ?
N004 C006 C00C 108.63(13) . . ?
C00H C006 N004 129.30(14) . . ?
C00H C006 C00C 121.93(14) . . ?
C009 C007 S001 120.71(11) . . ?
C009 C007 C00F 121.12(13) . . ?
C00F C007 S001 118.16(11) . . ?
C005 C008 H008 120.0 . . ?
C009 C008 C005 120.06(13) . . ?
C009 C008 H008 120.0 . . ?
C007 C009 C008 119.11(13) . . ?
C007 C009 H009 120.4 . . ?
C008 C009 H009 120.4 . . ?
C00K C00A S001 123.38(12) . . ?
C00P C00A S001 115.16(13) . . ?
C00P C00A C00K 121.43(15) . . ?
C005 C00B H00B 120.1 . . ?
C00F C00B C005 119.71(13) . . ?
C00F C00B H00B 120.1 . . ?
C006 C00C C00E 107.10(13) . . ?
C00G C00C C006 118.76(15) . . ?
C00G C00C C00E 134.05(15) . . ?
N004 C00D C00E 108.64(13) . . ?
C00J C00D N004 129.20(15) . . ?
C00J C00D C00E 122.14(15) . . ?
C00D C00E C00C 107.11(13) . . ?
C00Q C00E C00C 134.09(15) . . ?
C00Q C00E C00D 118.80(15) . . ?
C007 C00F H00F 120.1 . . ?
C00B C00F C007 119.70(13) . . ?
C00B C00F H00F 120.1 . . ?
C00C C00G H00G 120.2 . . ?
C00M C00G C00C 119.61(16) . . ?
C00M C00G H00G 120.2 . . ?
C006 C00H H00H 121.1 . . ?
C00L C00H C006 117.71(15) . . ?
C00L C00H H00H 121.1 . . ?
C00O C00I C00K 121.77(16) . . ?
C00O C00I C00U 119.22(19) . . ?
C00U C00I C00K 118.96(18) . . ?
C00D C00J H00J 121.3 . . ?
C00R C00J C00D 117.31(17) . . ?
C00R C00J H00J 121.3 . . ?
C00A C00K C00I 125.29(14) . . ?
C00S C00K C00A 116.03(17) . . ?
C00S C00K C00I 118.65(16) . . ?
C00H C00L H00L 119.3 . . ?
C00H C00L C00M 121.42(16) . . ?
C00M C00L H00L 119.3 . . ?
C00G C00M C00L 120.57(15) . . ?
C00G C00M H00M 119.7 . . ?
C00L C00M H00M 119.7 . . ?
C00Q C00N H00N 119.6 . . ?
C00Q C00N C00R 120.88(17) . . ?
C00R C00N H00N 119.6 . . ?
C00I C00O H00O 120.1 . . ?
C00I C00O C00W 119.7(2) . . ?
C00W C00O H00O 120.1 . . ?
C00A C00P H00P 119.9 . . ?
C00V C00P C00A 120.16(19) . . ?
C00V C00P H00P 119.9 . . ?
C00E C00Q H00Q 120.4 . . ?
C00N C00Q C00E 119.13(17) . . ?
C00N C00Q H00Q 120.4 . . ?
C00J C00R H00R 119.1 . . ?
C00N C00R C00J 121.73(17) . . ?
C00N C00R H00R 119.1 . . ?
C00K C00S H00S 118.9 . . ?
C00T C00S C00K 122.3(2) . . ?
C00T C00S H00S 118.9 . . ?
C00S C00T H00T 119.8 . . ?
C00V C00T C00S 120.46(18) . . ?
C00V C00T H00T 119.8 . . ?
C00I C00U H00U 119.7 . . ?
C00X C00U C00I 120.7(2) . . ?
C00X C00U H00U 119.7 . . ?
C00P C00V H00V 120.2 . . ?
C00T C00V C00P 119.64(19) . . ?
C00T C00V H00V 120.2 . . ?
C00O C00W H00W 120.1 . . ?
C00Y C00W C00O 119.9(2) . . ?
C00Y C00W H00W 120.1 . . ?
C00U C00X H00X 120.0 . . ?
C00Y C00X C00U 120.0(2) . . ?
C00Y C00X H00X 120.0 . . ?
C00W C00Y H00Y 119.7 . . ?
C00X C00Y C00W 120.5(2) . . ?
C00X C00Y H00Y 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S001 C007 C009 C008 -178.68(11) . . . . ?
S001 C007 C00F C00B 179.21(11) . . . . ?
S001 C00A C00K C00I 0.9(2) . . . . ?
S001 C00A C00K C00S -176.98(14) . . . . ?
S001 C00A C00P C00V 177.74(14) . . . . ?
O002 S001 C007 C009 0.98(14) . . . . ?
O002 S001 C007 C00F -177.99(11) . . . . ?
O002 S001 C00A C00K -63.66(15) . . . . ?
O002 S001 C00A C00P 118.45(13) . . . . ?
O003 S001 C007 C009 130.07(12) . . . . ?
O003 S001 C007 C00F -48.90(13) . . . . ?
O003 S001 C00A C00K 167.04(13) . . . . ?
O003 S001 C00A C00P -10.85(14) . . . . ?
N004 C005 C008 C009 179.68(13) . . . . ?
N004 C005 C00B C00F -179.18(13) . . . . ?
N004 C006 C00C C00E 1.34(16) . . . . ?
N004 C006 C00C C00G -175.66(13) . . . . ?
N004 C006 C00H C00L 175.13(15) . . . . ?
N004 C00D C00E C00C 1.48(16) . . . . ?
N004 C00D C00E C00Q -177.85(14) . . . . ?
N004 C00D C00J C00R 178.23(16) . . . . ?
C005 N004 C006 C00C 178.80(13) . . . . ?
C005 N004 C006 C00H 3.1(3) . . . . ?
C005 N004 C00D C00E -179.90(13) . . . . ?
C005 N004 C00D C00J 1.8(3) . . . . ?
C005 C008 C009 C007 -0.5(2) . . . . ?
C005 C00B C00F C007 -0.5(2) . . . . ?
C006 N004 C005 C008 -127.05(16) . . . . ?
C006 N004 C005 C00B 52.4(2) . . . . ?
C006 N004 C00D C00E -0.67(16) . . . . ?
C006 N004 C00D C00J -178.93(16) . . . . ?
C006 C00C C00E C00D -1.73(16) . . . . ?
C006 C00C C00E C00Q 177.45(17) . . . . ?
C006 C00C C00G C00M -0.4(2) . . . . ?
C006 C00H C00L C00M -0.3(2) . . . . ?
C007 S001 C00A C00K 53.07(15) . . . . ?
C007 S001 C00A C00P -124.82(13) . . . . ?
C008 C005 C00B C00F 0.2(2) . . . . ?
C009 C007 C00F C00B 0.2(2) . . . . ?
C00A S001 C007 C009 -116.65(12) . . . . ?
C00A S001 C007 C00F 64.38(13) . . . . ?
C00A C00K C00S C00T -0.4(3) . . . . ?
C00A C00P C00V C00T -0.8(3) . . . . ?
C00B C005 C008 C009 0.3(2) . . . . ?
C00C C006 C00H C00L -0.1(2) . . . . ?
C00C C00E C00Q C00N -179.51(17) . . . . ?
C00C C00G C00M C00L 0.0(3) . . . . ?
C00D N004 C005 C008 52.1(2) . . . . ?
C00D N004 C005 C00B -128.50(16) . . . . ?
C00D N004 C006 C00C -0.44(16) . . . . ?
C00D N004 C006 C00H -176.19(15) . . . . ?
C00D C00E C00Q C00N -0.4(2) . . . . ?
C00D C00J C00R C00N -1.1(3) . . . . ?
C00E C00C C00G C00M -176.38(16) . . . . ?
C00E C00D C00J C00R 0.2(2) . . . . ?
C00F C007 C009 C008 0.3(2) . . . . ?
C00G C00C C00E C00D 174.61(16) . . . . ?
C00G C00C C00E C00Q -6.2(3) . . . . ?
C00H C006 C00C C00E 177.46(14) . . . . ?
C00H C006 C00C C00G 0.5(2) . . . . ?
C00H C00L C00M C00G 0.4(3) . . . . ?
C00I C00K C00S C00T -178.46(18) . . . . ?
C00I C00O C00W C00Y -1.1(3) . . . . ?
C00I C00U C00X C00Y -0.7(4) . . . . ?
C00J C00D C00E C00C 179.89(14) . . . . ?
C00J C00D C00E C00Q 0.6(2) . . . . ?
C00K C00A C00P C00V -0.2(3) . . . . ?
C00K C00I C00O C00W -179.93(16) . . . . ?
C00K C00I C00U C00X -179.27(19) . . . . ?
C00K C00S C00T C00V -0.6(3) . . . . ?
C00O C00I C00K C00A 64.3(2) . . . . ?
C00O C00I C00K C00S -117.8(2) . . . . ?
C00O C00I C00U C00X -1.6(3) . . . . ?
C00O C00W C00Y C00X -1.2(4) . . . . ?
C00P C00A C00K C00I 178.70(16) . . . . ?
C00P C00A C00K C00S 0.8(2) . . . . ?
C00Q C00N C00R C00J 1.3(3) . . . . ?
C00R C00N C00Q C00E -0.5(3) . . . . ?
C00S C00T C00V C00P 1.2(3) . . . . ?
C00U C00I C00K C00A -118.10(19) . . . . ?
C00U C00I C00K C00S 59.8(2) . . . . ?
C00U C00I C00O C00W 2.5(3) . . . . ?
C00U C00X C00Y C00W 2.1(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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 1.475
_oxdiff_exptl_absorpt_empirical_full_min 0.590
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_17053107
_database_code_depnum_ccdc_archive 'CCDC 1970404'
loop_
_audit_author_name
_audit_author_address
'zhan yang'
;School of chemistry, Sun Yat Sen University
China
;
_audit_update_record             
;
2019-12-06 deposited with the CCDC.	2020-05-05 downloaded from the CCDC.
;
_audit_creation_date             2017-06-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        4CzOC
_chemical_formula_moiety         'C31 H23 N O3 S'
_chemical_formula_sum            'C31 H23 N O3 S'
_chemical_formula_weight         489.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHONS
_chemical_oxdiff_usercomment     Smono-2-PhOC
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6600(4)
_cell_length_b                   12.2757(3)
_cell_length_c                   17.1848(7)
_cell_angle_alpha                93.643(3)
_cell_angle_beta                 101.383(3)
_cell_angle_gamma                90.237(3)
_cell_volume                     2406.13(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8173
_cell_measurement_temperature    282(19)
_cell_measurement_theta_max      74.4800
_cell_measurement_theta_min      3.5730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.472
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (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    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.020
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18252
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.328
_diffrn_reflns_theta_min         3.608
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      282(19)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5826
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.972
_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  32.00   1.00    8.59    --  -38.50  57.00 -60.00   97
  2  ω   -109.00 -19.00   1.00    8.59    --  -38.50 -57.00 150.00   90
  3  ω    -61.00  32.00   1.00    8.59    --  -38.50  37.00  90.00   93
  4  ω     40.00  77.00   1.00    8.59    --   43.27 -99.00  60.00   37
  5  ω     28.00  58.00   1.00    8.59    --   43.27-125.00   0.00   30
  6  ω     34.00 125.00   1.00   30.00    --  107.04 -30.00-120.00   91
  7  ω     95.00 178.00   1.00   30.00    --  107.04  30.00 150.00   83
  8  ω     57.00 128.00   1.00   30.00    --  107.04 -30.00  90.00   71
  9  ω     50.00 103.00   1.00   30.00    --  107.04 -94.00   0.00   53
 10  ω     40.00 115.00   1.00   30.00    --  107.04-125.00 -90.00   75
 11  ω     83.00 178.00   1.00   30.00    --  107.04  30.00  60.00   95
 12  ω     40.00 116.00   1.00   30.00    --  107.04 -61.00  90.00   76
 13  ω     32.00  97.00   1.00   30.00    --  107.04 -94.00  60.00   65
 14  ω     28.00 106.00   1.00   30.00    --  107.04 -94.00 -60.00   78
 15  ω     53.00 109.00   1.00   30.00    --  107.04 -30.00   0.00   56
 16  ω     86.00 121.00   1.00   30.00    --  107.04-125.00-180.00   35
 17  ω     34.00  68.00   1.00   30.00    --  107.04 -77.00-120.00   34
 18  ω    107.00 133.00   1.00   30.00    --  107.04 125.00 -30.00   26
 19  ω     96.00 108.00   1.00   30.00    --  107.04-125.00-150.00   12
;
_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      -0.0319458000
_diffrn_orient_matrix_UB_12      0.0457648000
_diffrn_orient_matrix_UB_13      0.0784030000
_diffrn_orient_matrix_UB_21      -0.1188894000
_diffrn_orient_matrix_UB_22      0.0366540000
_diffrn_orient_matrix_UB_23      -0.0463442000
_diffrn_orient_matrix_UB_31      -0.0549021000
_diffrn_orient_matrix_UB_32      -0.1112657000
_diffrn_orient_matrix_UB_33      0.0101809000
_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                8111
_reflns_number_total             9555
_reflns_odcompleteness_completeness 99.97
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (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         1.510
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         9555
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0774
_refine_ls_restrained_S_all      1.066
_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)+(0.1405P)²+1.6106P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2241
_refine_ls_wR_factor_ref         0.2343
_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:
 C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00M(H00M), C00N(H00N),
 C00R(H00R), C00S(H00S), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C010(H010), C012(H012), C013(H013), C014(H014), C019(H019),
 C01A(H01D), C01B(H01E), C01D(H01F), C01F(H01G), C01H(H01H), C01I(H01I),
 C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O),
 C01P(H01P), C01Q(H01Q), C01S(H01W), C01T(H01T), C01U(H01U), C01W(H01X),
 C01X(H01Z), C01Y(H01Y), C01Z(H01), C020(H020)
2.b Idealised Me refined as rotating group:
 C01R(H01R,H01S,H01V), C01V(H01A,H01B,H01C)
;
_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
S001 S 0.70259(6) 0.40269(6) 0.17568(4) 0.0422(2) Uani 1 1 d . . . . .
S002 S 0.61114(6) 0.90136(6) 0.17481(4) 0.0423(2) Uani 1 1 d . . . . .
O003 O 0.6398(2) 0.81432(19) 0.12239(14) 0.0564(6) Uani 1 1 d . . . . .
O004 O 0.6447(2) 0.31697(19) 0.12121(14) 0.0567(6) Uani 1 1 d . . . . .
O005 O 0.6304(2) 0.48095(19) 0.20806(15) 0.0557(6) Uani 1 1 d . . . . .
O006 O 0.7007(2) 0.9821(2) 0.20710(15) 0.0578(6) Uani 1 1 d . . . . .
O007 O 0.2684(2) 0.4990(2) 0.17470(19) 0.0698(7) Uani 1 1 d . . . . .
O008 O 1.0551(2) 0.0103(2) 0.17638(19) 0.0688(7) Uani 1 1 d . . . . .
N009 N 1.0039(2) 0.2080(2) 0.45047(16) 0.0513(6) Uani 1 1 d . . . . .
N00A N 0.4676(2) 0.7078(2) 0.45038(16) 0.0508(6) Uani 1 1 d . . . . .
C00B C 0.7996(2) 0.4797(2) 0.13055(16) 0.0402(6) Uani 1 1 d . . . . .
C00C C 0.9078(3) 0.4398(2) 0.11765(17) 0.0432(6) Uani 1 1 d . . . . .
C00D C 0.3738(3) 0.9293(2) 0.11021(17) 0.0445(6) Uani 1 1 d . . . . .
C00E C 0.4877(3) 0.9732(2) 0.12627(16) 0.0405(6) Uani 1 1 d . . . . .
C00F C 0.3454(3) 0.8148(2) 0.12444(17) 0.0453(6) Uani 1 1 d . . . . .
C00G C 0.7942(2) 0.3439(2) 0.25598(16) 0.0406(6) Uani 1 1 d . . . . .
C00H C 0.5300(3) 0.9115(2) 0.31369(18) 0.0462(6) Uani 1 1 d . . . . .
H00H H 0.5285 0.9866 0.3096 0.055 Uiso 1 1 calc R . . . .
C00I C 0.5103(3) 1.0793(3) 0.10745(18) 0.0477(7) Uani 1 1 d . . . . .
H00I H 0.5866 1.1067 0.1177 0.057 Uiso 1 1 calc R . . . .
C00J C 0.7642(3) 0.5846(2) 0.11302(17) 0.0470(6) Uani 1 1 d . . . . .
H00J H 0.6913 0.6085 0.1205 0.056 Uiso 1 1 calc R . . . .
C00K C 0.7931(3) 0.2317(2) 0.26090(18) 0.0460(6) Uani 1 1 d . . . . .
H00K H 0.7462 0.1871 0.2213 0.055 Uiso 1 1 calc R . . . .
C00L C 0.9463(3) 0.3261(2) 0.12966(17) 0.0444(6) Uani 1 1 d . . . . .
C00M C 0.5699(3) 0.7317(2) 0.26165(18) 0.0454(6) Uani 1 1 d . . . . .
H00M H 0.5938 0.6869 0.2223 0.054 Uiso 1 1 calc R . . . .
C00N C 0.5384(3) 0.6868(2) 0.32597(18) 0.0472(7) Uani 1 1 d . . . . .
H00N H 0.5421 0.6117 0.3304 0.057 Uiso 1 1 calc R . . . .
C00O C 0.9328(3) 0.2539(3) 0.38439(18) 0.0459(6) Uani 1 1 d . . . . .
C00P C 0.5659(2) 0.8432(2) 0.25581(16) 0.0410(6) Uani 1 1 d . . . . .
C00Q C 0.5008(3) 0.7534(3) 0.38426(17) 0.0454(6) Uani 1 1 d . . . . .
C00R C 0.8629(3) 0.4120(2) 0.31493(18) 0.0457(6) Uani 1 1 d . . . . .
H00R H 0.8615 0.4873 0.3115 0.055 Uiso 1 1 calc R . . . .
C00S C 0.4965(3) 0.8660(3) 0.37757(18) 0.0491(7) Uani 1 1 d . . . . .
H00S H 0.4709 0.9108 0.4162 0.059 Uiso 1 1 calc R . . . .
C00T C 0.5052(3) 0.7473(3) 0.52950(19) 0.0512(7) Uani 1 1 d . . . . .
C00U C 0.9333(3) 0.3668(3) 0.37845(18) 0.0492(7) Uani 1 1 d . . . . .
H00U H 0.9811 0.4116 0.4174 0.059 Uiso 1 1 calc R . . . .
C00V C 0.8627(3) 0.1867(2) 0.32553(19) 0.0481(7) Uani 1 1 d . . . . .
H00V H 0.8624 0.1115 0.3295 0.058 Uiso 1 1 calc R . . . .
C00W C 1.0489(3) 0.3055(3) 0.1835(2) 0.0500(7) Uani 1 1 d . . . . .
H00W H 1.0943 0.3637 0.2107 0.060 Uiso 1 1 calc R . . . .
C00X C 0.9472(3) 0.6191(3) 0.0759(2) 0.0568(8) Uani 1 1 d . . . . .
H00X H 0.9983 0.6667 0.0592 0.068 Uiso 1 1 calc R . . . .
C00Y C 0.3577(3) 0.6198(3) 0.0963(2) 0.0571(8) Uani 1 1 d . . . . .
H00Y H 0.3839 0.5618 0.0673 0.069 Uiso 1 1 calc R . . . .
C00Z C 1.0750(3) 0.1169(3) 0.4490(2) 0.0543(8) Uani 1 1 d . . . . .
C010 C 0.5862(3) 0.8291(3) 0.5618(2) 0.0556(8) Uani 1 1 d . . . . .
H010 H 0.6225 0.8697 0.5294 0.067 Uiso 1 1 calc R . . . .
C011 C 1.1297(3) 0.0990(3) 0.5274(2) 0.0591(9) Uani 1 1 d . . . . .
C012 C 0.8382(3) 0.6535(3) 0.08419(19) 0.0526(7) Uani 1 1 d . . . . .
H012 H 0.8140 0.7230 0.0705 0.063 Uiso 1 1 calc R . . . .
C013 C 0.9476(3) 0.3272(3) 0.5617(2) 0.0571(8) Uani 1 1 d . . . . .
H013 H 0.8937 0.3683 0.5290 0.069 Uiso 1 1 calc R . . . .
C014 C 0.9814(3) 0.5135(3) 0.09233(19) 0.0513(7) Uani 1 1 d . . . . .
H014 H 1.0555 0.4913 0.0863 0.062 Uiso 1 1 calc R . . . .
C015 C 0.4542(3) 0.6819(3) 0.5785(2) 0.0547(8) Uani 1 1 d . . . . .
C016 C 1.0103(3) 0.2461(3) 0.52995(19) 0.0519(7) Uani 1 1 d . . . . .
C017 C 0.3958(3) 0.6154(3) 0.4484(2) 0.0538(8) Uani 1 1 d . . . . .
C018 C 0.3849(3) 0.5986(3) 0.5271(2) 0.0578(8) Uani 1 1 d . . . . .
C019 C 0.9166(3) 0.1308(3) 0.1001(2) 0.0583(8) Uani 1 1 d . . . . .
H019 H 0.8727 0.0728 0.0715 0.070 Uiso 1 1 calc R . . . .
C01A C 0.4197(3) 1.1429(3) 0.0739(2) 0.0560(8) Uani 1 1 d . . . . .
H01D H 0.4347 1.2125 0.0594 0.067 Uiso 1 1 calc R . . . .
C01B C 0.2751(3) 0.7938(3) 0.1791(2) 0.0520(7) Uani 1 1 d . . . . .
H01E H 0.2449 0.8517 0.2058 0.062 Uiso 1 1 calc R . . . .
C01C C 1.0897(3) 0.1811(3) 0.5790(2) 0.0559(8) Uani 1 1 d . . . . .
C01D C 0.3833(3) 0.7270(3) 0.08227(19) 0.0542(7) Uani 1 1 d . . . . .
H01F H 0.4267 0.7398 0.0437 0.065 Uiso 1 1 calc R . . . .
C01E C 0.2936(3) 0.6006(3) 0.1532(2) 0.0539(7) Uani 1 1 d . . . . .
C01F C 0.2838(3) 0.9979(3) 0.0798(2) 0.0598(8) Uani 1 1 d . . . . .
H01G H 0.2068 0.9725 0.0715 0.072 Uiso 1 1 calc R . . . .
C01G C 1.0161(3) 0.1120(3) 0.1564(2) 0.0528(7) Uani 1 1 d . . . . .
C01H C 0.3060(3) 1.1032(3) 0.0617(2) 0.0627(9) Uani 1 1 d . . . . .
H01H H 0.2442 1.1474 0.0412 0.075 Uiso 1 1 calc R . . . .
C01I C 0.8836(3) 0.2376(3) 0.0872(2) 0.0541(7) Uani 1 1 d . . . . .
H01I H 0.8174 0.2504 0.0490 0.065 Uiso 1 1 calc R . . . .
C01J C 1.0839(3) 0.1997(3) 0.1971(2) 0.0552(8) Uani 1 1 d . . . . .
H01J H 1.1524 0.1870 0.2333 0.066 Uiso 1 1 calc R . . . .
C01K C 0.4820(4) 0.7036(4) 0.6612(2) 0.0677(10) Uani 1 1 d . . . . .
H01K H 0.4485 0.6618 0.6943 0.081 Uiso 1 1 calc R . . . .
C01L C 0.2499(3) 0.6880(3) 0.1939(2) 0.0566(8) Uani 1 1 d . . . . .
H01L H 0.2040 0.6750 0.2309 0.068 Uiso 1 1 calc R . . . .
C01M C 1.0481(4) 0.2844(4) 0.6928(2) 0.0724(11) Uani 1 1 d . . . . .
H01M H 1.0615 0.2996 0.7476 0.087 Uiso 1 1 calc R . . . .
C01N C 1.2055(3) 0.0113(4) 0.5421(3) 0.0711(11) Uani 1 1 d . . . . .
H01N H 1.2436 -0.0006 0.5936 0.085 Uiso 1 1 calc R . . . .
C01O C 0.5592(4) 0.7871(4) 0.6928(2) 0.0699(11) Uani 1 1 d . . . . .
H01O H 0.5765 0.8028 0.7476 0.084 Uiso 1 1 calc R . . . .
C01P C 1.1078(3) 0.2019(4) 0.6616(2) 0.0703(11) Uani 1 1 d . . . . .
H01P H 1.1600 0.1601 0.6950 0.084 Uiso 1 1 calc R . . . .
C01Q C 0.3408(3) 0.5468(3) 0.3847(3) 0.0641(9) Uani 1 1 d . . . . .
H01Q H 0.3468 0.5593 0.3329 0.077 Uiso 1 1 calc R . . . .
C01R C 0.3207(4) 0.4081(3) 0.1422(3) 0.0787(12) Uani 1 1 d . . . . .
H01R H 0.2930 0.4010 0.0856 0.118 Uiso 1 1 calc GR . . . .
H01S H 0.3006 0.3432 0.1652 0.118 Uiso 1 1 calc GR . . . .
H01V H 0.4042 0.4183 0.1536 0.118 Uiso 1 1 calc GR . . . .
C01S C 0.6116(4) 0.8484(3) 0.6439(2) 0.0640(9) Uani 1 1 d . . . . .
H01W H 0.6648 0.9036 0.6666 0.077 Uiso 1 1 calc R . . . .
C01T C 1.0943(3) 0.0493(3) 0.3853(3) 0.0634(9) Uani 1 1 d . . . . .
H01T H 1.0588 0.0622 0.3334 0.076 Uiso 1 1 calc R . . . .
C01U C 0.9677(4) 0.3453(3) 0.6436(2) 0.0649(9) Uani 1 1 d . . . . .
H01U H 0.9266 0.3994 0.6662 0.078 Uiso 1 1 calc R . . . .
C01V C 0.9820(4) -0.0809(3) 0.1445(4) 0.0850(14) Uani 1 1 d . . . . .
H01A H 0.9795 -0.0910 0.0884 0.127 Uiso 1 1 calc GR . . . .
H01B H 0.9045 -0.0684 0.1538 0.127 Uiso 1 1 calc GR . . . .
H01C H 1.0126 -0.1451 0.1699 0.127 Uiso 1 1 calc GR . . . .
C01W C 0.3177(3) 0.5099(4) 0.5410(3) 0.0700(11) Uani 1 1 d . . . . .
H01X H 0.3088 0.4982 0.5924 0.084 Uiso 1 1 calc R . . . .
C01X C 0.2649(4) 0.4402(4) 0.4782(3) 0.0781(12) Uani 1 1 d . . . . .
H01Z H 0.2214 0.3804 0.4874 0.094 Uiso 1 1 calc R . . . .
C01Y C 1.2226(4) -0.0573(4) 0.4788(3) 0.0799(13) Uani 1 1 d . . . . .
H01Y H 1.2710 -0.1171 0.4880 0.096 Uiso 1 1 calc R . . . .
C01Z C 0.2763(4) 0.4585(4) 0.4010(3) 0.0758(11) Uani 1 1 d . . . . .
H01 H 0.2399 0.4105 0.3593 0.091 Uiso 1 1 calc R . . . .
C020 C 1.1685(4) -0.0382(3) 0.4015(3) 0.0764(12) Uani 1 1 d . . . . .
H020 H 1.1821 -0.0850 0.3597 0.092 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
S001 O004 1.435(2) . ?
S001 O005 1.437(2) . ?
S001 C00B 1.790(3) . ?
S001 C00G 1.766(3) . ?
S002 O003 1.437(2) . ?
S002 O006 1.440(2) . ?
S002 C00E 1.782(3) . ?
S002 C00P 1.771(3) . ?
O007 C01E 1.370(4) . ?
O007 C01R 1.411(5) . ?
O008 C01G 1.372(4) . ?
O008 C01V 1.417(5) . ?
N009 C00O 1.417(4) . ?
N009 C00Z 1.396(4) . ?
N009 C016 1.403(4) . ?
N00A C00Q 1.417(4) . ?
N00A C00T 1.398(4) . ?
N00A C017 1.402(4) . ?
C00B C00C 1.407(4) . ?
C00B C00J 1.387(4) . ?
C00C C00L 1.483(4) . ?
C00C C014 1.391(4) . ?
C00D C00E 1.400(4) . ?
C00D C00F 1.489(4) . ?
C00D C01F 1.389(5) . ?
C00E C00I 1.398(4) . ?
C00F C01B 1.398(4) . ?
C00F C01D 1.383(5) . ?
C00G C00K 1.385(4) . ?
C00G C00R 1.390(4) . ?
C00H H00H 0.9300 . ?
C00H C00P 1.389(4) . ?
C00H C00S 1.384(4) . ?
C00I H00I 0.9300 . ?
C00I C01A 1.372(5) . ?
C00J H00J 0.9300 . ?
C00J C012 1.386(5) . ?
C00K H00K 0.9300 . ?
C00K C00V 1.387(4) . ?
C00L C00W 1.395(4) . ?
C00L C01I 1.389(4) . ?
C00M H00M 0.9300 . ?
C00M C00N 1.377(4) . ?
C00M C00P 1.380(4) . ?
C00N H00N 0.9300 . ?
C00N C00Q 1.392(4) . ?
C00O C00U 1.396(4) . ?
C00O C00V 1.391(4) . ?
C00Q C00S 1.394(4) . ?
C00R H00R 0.9300 . ?
C00R C00U 1.378(4) . ?
C00S H00S 0.9300 . ?
C00T C010 1.386(5) . ?
C00T C015 1.409(4) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00W C01J 1.383(5) . ?
C00X H00X 0.9300 . ?
C00X C012 1.372(5) . ?
C00X C014 1.389(5) . ?
C00Y H00Y 0.9300 . ?
C00Y C01D 1.394(5) . ?
C00Y C01E 1.374(5) . ?
C00Z C011 1.403(5) . ?
C00Z C01T 1.387(6) . ?
C010 H010 0.9300 . ?
C010 C01S 1.389(5) . ?
C011 C01C 1.440(6) . ?
C011 C01N 1.400(5) . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C013 C016 1.385(5) . ?
C013 C01U 1.384(5) . ?
C014 H014 0.9300 . ?
C015 C018 1.440(6) . ?
C015 C01K 1.402(5) . ?
C016 C01C 1.410(5) . ?
C017 C018 1.410(5) . ?
C017 C01Q 1.386(6) . ?
C018 C01W 1.399(5) . ?
C019 H019 0.9300 . ?
C019 C01G 1.387(5) . ?
C019 C01I 1.387(5) . ?
C01A H01D 0.9300 . ?
C01A C01H 1.382(5) . ?
C01B H01E 0.9300 . ?
C01B C01L 1.380(5) . ?
C01C C01P 1.399(5) . ?
C01D H01F 0.9300 . ?
C01E C01L 1.396(5) . ?
C01F H01G 0.9300 . ?
C01F C01H 1.384(5) . ?
C01G C01J 1.398(5) . ?
C01H H01H 0.9300 . ?
C01I H01I 0.9300 . ?
C01J H01J 0.9300 . ?
C01K H01K 0.9300 . ?
C01K C01O 1.372(7) . ?
C01L H01L 0.9300 . ?
C01M H01M 0.9300 . ?
C01M C01P 1.373(7) . ?
C01M C01U 1.388(6) . ?
C01N H01N 0.9300 . ?
C01N C01Y 1.380(7) . ?
C01O H01O 0.9300 . ?
C01O C01S 1.387(6) . ?
C01P H01P 0.9300 . ?
C01Q H01Q 0.9300 . ?
C01Q C01Z 1.390(6) . ?
C01R H01R 0.9600 . ?
C01R H01S 0.9600 . ?
C01R H01V 0.9600 . ?
C01S H01W 0.9300 . ?
C01T H01T 0.9300 . ?
C01T C020 1.390(6) . ?
C01U H01U 0.9300 . ?
C01V H01A 0.9600 . ?
C01V H01B 0.9600 . ?
C01V H01C 0.9600 . ?
C01W H01X 0.9300 . ?
C01W C01X 1.376(7) . ?
C01X H01Z 0.9300 . ?
C01X C01Z 1.391(7) . ?
C01Y H01Y 0.9300 . ?
C01Y C020 1.389(7) . ?
C01Z H01 0.9300 . ?
C020 H020 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
O004 S001 O005 117.47(15) . . ?
O004 S001 C00B 110.86(14) . . ?
O004 S001 C00G 108.88(14) . . ?
O005 S001 C00B 106.19(14) . . ?
O005 S001 C00G 107.86(14) . . ?
C00G S001 C00B 104.81(13) . . ?
O003 S002 O006 117.72(16) . . ?
O003 S002 C00E 110.28(14) . . ?
O003 S002 C00P 108.33(14) . . ?
O006 S002 C00E 106.76(14) . . ?
O006 S002 C00P 107.61(14) . . ?
C00P S002 C00E 105.46(13) . . ?
C01E O007 C01R 118.2(3) . . ?
C01G O008 C01V 117.9(3) . . ?
C00Z N009 C00O 127.1(3) . . ?
C00Z N009 C016 108.5(3) . . ?
C016 N009 C00O 124.4(3) . . ?
C00T N00A C00Q 124.6(3) . . ?
C00T N00A C017 108.8(3) . . ?
C017 N00A C00Q 126.6(3) . . ?
C00C C00B S001 122.8(2) . . ?
C00J C00B S001 115.4(2) . . ?
C00J C00B C00C 121.7(3) . . ?
C00B C00C C00L 124.0(3) . . ?
C014 C00C C00B 116.7(3) . . ?
C014 C00C C00L 119.3(3) . . ?
C00E C00D C00F 123.5(3) . . ?
C01F C00D C00E 117.2(3) . . ?
C01F C00D C00F 119.3(3) . . ?
C00D C00E S002 123.0(2) . . ?
C00I C00E S002 115.8(2) . . ?
C00I C00E C00D 121.2(3) . . ?
C01B C00F C00D 120.2(3) . . ?
C01D C00F C00D 121.5(3) . . ?
C01D C00F C01B 118.3(3) . . ?
C00K C00G S001 119.7(2) . . ?
C00K C00G C00R 121.2(3) . . ?
C00R C00G S001 119.0(2) . . ?
C00P C00H H00H 120.5 . . ?
C00S C00H H00H 120.5 . . ?
C00S C00H C00P 119.0(3) . . ?
C00E C00I H00I 120.0 . . ?
C01A C00I C00E 119.9(3) . . ?
C01A C00I H00I 120.0 . . ?
C00B C00J H00J 120.3 . . ?
C012 C00J C00B 119.5(3) . . ?
C012 C00J H00J 120.3 . . ?
C00G C00K H00K 120.4 . . ?
C00G C00K C00V 119.2(3) . . ?
C00V C00K H00K 120.4 . . ?
C00W C00L C00C 120.3(3) . . ?
C01I C00L C00C 121.6(3) . . ?
C01I C00L C00W 118.1(3) . . ?
C00N C00M H00M 120.1 . . ?
C00N C00M C00P 119.8(3) . . ?
C00P C00M H00M 120.1 . . ?
C00M C00N H00N 119.9 . . ?
C00M C00N C00Q 120.2(3) . . ?
C00Q C00N H00N 119.9 . . ?
C00U C00O N009 119.9(3) . . ?
C00V C00O N009 120.1(3) . . ?
C00V C00O C00U 120.0(3) . . ?
C00H C00P S002 119.1(2) . . ?
C00M C00P S002 119.8(2) . . ?
C00M C00P C00H 121.1(3) . . ?
C00N C00Q N00A 120.5(3) . . ?
C00N C00Q C00S 119.6(3) . . ?
C00S C00Q N00A 119.9(3) . . ?
C00G C00R H00R 120.3 . . ?
C00U C00R C00G 119.4(3) . . ?
C00U C00R H00R 120.3 . . ?
C00H C00S C00Q 120.3(3) . . ?
C00H C00S H00S 119.8 . . ?
C00Q C00S H00S 119.8 . . ?
N00A C00T C015 108.6(3) . . ?
C010 C00T N00A 130.0(3) . . ?
C010 C00T C015 121.2(3) . . ?
C00O C00U H00U 120.0 . . ?
C00R C00U C00O 120.1(3) . . ?
C00R C00U H00U 120.0 . . ?
C00K C00V C00O 120.1(3) . . ?
C00K C00V H00V 120.0 . . ?
C00O C00V H00V 120.0 . . ?
C00L C00W H00W 119.6 . . ?
C01J C00W C00L 120.9(3) . . ?
C01J C00W H00W 119.6 . . ?
C012 C00X H00X 119.9 . . ?
C012 C00X C014 120.1(3) . . ?
C014 C00X H00X 119.9 . . ?
C01D C00Y H00Y 120.3 . . ?
C01E C00Y H00Y 120.3 . . ?
C01E C00Y C01D 119.5(3) . . ?
N009 C00Z C011 108.6(3) . . ?
C01T C00Z N009 130.1(3) . . ?
C01T C00Z C011 121.4(3) . . ?
C00T C010 H010 121.0 . . ?
C00T C010 C01S 118.0(3) . . ?
C01S C010 H010 121.0 . . ?
C00Z C011 C01C 107.6(3) . . ?
C01N C011 C00Z 119.7(4) . . ?
C01N C011 C01C 132.7(4) . . ?
C00J C012 H012 120.0 . . ?
C00X C012 C00J 120.0(3) . . ?
C00X C012 H012 120.0 . . ?
C016 C013 H013 121.0 . . ?
C01U C013 H013 121.0 . . ?
C01U C013 C016 117.9(3) . . ?
C00C C014 H014 119.1 . . ?
C00X C014 C00C 121.8(3) . . ?
C00X C014 H014 119.1 . . ?
C00T C015 C018 107.0(3) . . ?
C01K C015 C00T 119.1(4) . . ?
C01K C015 C018 133.8(3) . . ?
N009 C016 C01C 108.5(3) . . ?
C013 C016 N009 129.8(3) . . ?
C013 C016 C01C 121.5(3) . . ?
N00A C017 C018 108.0(3) . . ?
C01Q C017 N00A 130.3(3) . . ?
C01Q C017 C018 121.6(3) . . ?
C017 C018 C015 107.6(3) . . ?
C01W C018 C015 133.4(4) . . ?
C01W C018 C017 119.0(4) . . ?
C01G C019 H019 120.5 . . ?
C01I C019 H019 120.5 . . ?
C01I C019 C01G 118.9(3) . . ?
C00I C01A H01D 120.1 . . ?
C00I C01A C01H 119.7(3) . . ?
C01H C01A H01D 120.1 . . ?
C00F C01B H01E 119.6 . . ?
C01L C01B C00F 120.7(3) . . ?
C01L C01B H01E 119.6 . . ?
C016 C01C C011 106.8(3) . . ?
C01P C01C C011 134.2(3) . . ?
C01P C01C C016 118.9(4) . . ?
C00F C01D C00Y 121.4(3) . . ?
C00F C01D H01F 119.3 . . ?
C00Y C01D H01F 119.3 . . ?
O007 C01E C00Y 124.5(3) . . ?
O007 C01E C01L 115.5(3) . . ?
C00Y C01E C01L 120.0(3) . . ?
C00D C01F H01G 119.2 . . ?
C01H C01F C00D 121.5(3) . . ?
C01H C01F H01G 119.2 . . ?
O008 C01G C019 124.3(3) . . ?
O008 C01G C01J 115.5(3) . . ?
C019 C01G C01J 120.2(3) . . ?
C01A C01H C01F 120.3(3) . . ?
C01A C01H H01H 119.9 . . ?
C01F C01H H01H 119.9 . . ?
C00L C01I H01I 119.0 . . ?
C019 C01I C00L 122.0(3) . . ?
C019 C01I H01I 119.0 . . ?
C00W C01J C01G 119.8(3) . . ?
C00W C01J H01J 120.1 . . ?
C01G C01J H01J 120.1 . . ?
C015 C01K H01K 120.3 . . ?
C01O C01K C015 119.5(3) . . ?
C01O C01K H01K 120.3 . . ?
C01B C01L C01E 120.0(3) . . ?
C01B C01L H01L 120.0 . . ?
C01E C01L H01L 120.0 . . ?
C01P C01M H01M 119.6 . . ?
C01P C01M C01U 120.8(4) . . ?
C01U C01M H01M 119.6 . . ?
C011 C01N H01N 120.6 . . ?
C01Y C01N C011 118.9(4) . . ?
C01Y C01N H01N 120.6 . . ?
C01K C01O H01O 119.7 . . ?
C01K C01O C01S 120.7(4) . . ?
C01S C01O H01O 119.7 . . ?
C01C C01P H01P 120.3 . . ?
C01M C01P C01C 119.5(4) . . ?
C01M C01P H01P 120.3 . . ?
C017 C01Q H01Q 121.2 . . ?
C017 C01Q C01Z 117.7(4) . . ?
C01Z C01Q H01Q 121.2 . . ?
O007 C01R H01R 109.5 . . ?
O007 C01R H01S 109.5 . . ?
O007 C01R H01V 109.5 . . ?
H01R C01R H01S 109.5 . . ?
H01R C01R H01V 109.5 . . ?
H01S C01R H01V 109.5 . . ?
C010 C01S H01W 119.3 . . ?
C01O C01S C010 121.4(4) . . ?
C01O C01S H01W 119.3 . . ?
C00Z C01T H01T 121.1 . . ?
C00Z C01T C020 117.8(4) . . ?
C020 C01T H01T 121.1 . . ?
C013 C01U C01M 121.4(4) . . ?
C013 C01U H01U 119.3 . . ?
C01M C01U H01U 119.3 . . ?
O008 C01V H01A 109.5 . . ?
O008 C01V H01B 109.5 . . ?
O008 C01V H01C 109.5 . . ?
H01A C01V H01B 109.5 . . ?
H01A C01V H01C 109.5 . . ?
H01B C01V H01C 109.5 . . ?
C018 C01W H01X 120.2 . . ?
C01X C01W C018 119.6(4) . . ?
C01X C01W H01X 120.2 . . ?
C01W C01X H01Z 119.8 . . ?
C01W C01X C01Z 120.5(4) . . ?
C01Z C01X H01Z 119.8 . . ?
C01N C01Y H01Y 119.6 . . ?
C01N C01Y C020 120.8(4) . . ?
C020 C01Y H01Y 119.6 . . ?
C01Q C01Z C01X 121.6(5) . . ?
C01Q C01Z H01 119.2 . . ?
C01X C01Z H01 119.2 . . ?
C01T C020 H020 119.3 . . ?
C01Y C020 C01T 121.4(5) . . ?
C01Y C020 H020 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S001 C00B C00C C00L 8.4(4) . . . . ?
S001 C00B C00C C014 -171.4(2) . . . . ?
S001 C00B C00J C012 174.6(2) . . . . ?
S001 C00G C00K C00V -178.0(2) . . . . ?
S001 C00G C00R C00U 179.0(2) . . . . ?
S002 C00E C00I C01A -176.5(3) . . . . ?
O003 S002 C00E C00D 72.1(3) . . . . ?
O003 S002 C00E C00I -110.3(2) . . . . ?
O003 S002 C00P C00H -178.0(2) . . . . ?
O003 S002 C00P C00M 3.7(3) . . . . ?
O004 S001 C00B C00C -74.5(3) . . . . ?
O004 S001 C00B C00J 109.1(2) . . . . ?
O004 S001 C00G C00K -5.0(3) . . . . ?
O004 S001 C00G C00R 177.5(2) . . . . ?
O005 S001 C00B C00C 156.9(2) . . . . ?
O005 S001 C00B C00J -19.6(3) . . . . ?
O005 S001 C00G C00K 123.5(3) . . . . ?
O005 S001 C00G C00R -54.0(3) . . . . ?
O006 S002 C00E C00D -158.9(2) . . . . ?
O006 S002 C00E C00I 18.7(3) . . . . ?
O006 S002 C00P C00H 53.7(3) . . . . ?
O006 S002 C00P C00M -124.5(3) . . . . ?
O007 C01E C01L C01B 177.1(3) . . . . ?
O008 C01G C01J C00W -177.2(3) . . . . ?
N009 C00O C00U C00R -179.0(3) . . . . ?
N009 C00O C00V C00K 179.9(3) . . . . ?
N009 C00Z C011 C01C 0.7(4) . . . . ?
N009 C00Z C011 C01N 179.5(3) . . . . ?
N009 C00Z C01T C020 -178.4(3) . . . . ?
N009 C016 C01C C011 -1.7(4) . . . . ?
N009 C016 C01C C01P -178.0(3) . . . . ?
N00A C00Q C00S C00H 179.3(3) . . . . ?
N00A C00T C010 C01S -176.8(3) . . . . ?
N00A C00T C015 C018 1.1(4) . . . . ?
N00A C00T C015 C01K 178.0(3) . . . . ?
N00A C017 C018 C015 -1.3(4) . . . . ?
N00A C017 C018 C01W -179.5(3) . . . . ?
N00A C017 C01Q C01Z 178.5(3) . . . . ?
C00B S001 C00G C00K -123.7(2) . . . . ?
C00B S001 C00G C00R 58.8(3) . . . . ?
C00B C00C C00L C00W -121.0(3) . . . . ?
C00B C00C C00L C01I 60.2(4) . . . . ?
C00B C00C C014 C00X -3.8(5) . . . . ?
C00B C00J C012 C00X -2.3(5) . . . . ?
C00C C00B C00J C012 -1.9(4) . . . . ?
C00C C00L C00W C01J 178.0(3) . . . . ?
C00C C00L C01I C019 -177.6(3) . . . . ?
C00D C00E C00I C01A 1.1(5) . . . . ?
C00D C00F C01B C01L -178.8(3) . . . . ?
C00D C00F C01D C00Y 179.3(3) . . . . ?
C00D C01F C01H C01A -0.3(6) . . . . ?
C00E S002 C00P C00H -60.0(3) . . . . ?
C00E S002 C00P C00M 121.8(2) . . . . ?
C00E C00D C00F C01B 117.5(3) . . . . ?
C00E C00D C00F C01D -65.1(4) . . . . ?
C00E C00D C01F C01H 3.8(5) . . . . ?
C00E C00I C01A C01H 2.5(5) . . . . ?
C00F C00D C00E S002 -6.3(4) . . . . ?
C00F C00D C00E C00I 176.2(3) . . . . ?
C00F C00D C01F C01H -176.6(3) . . . . ?
C00F C01B C01L C01E -0.9(5) . . . . ?
C00G S001 C00B C00C 42.8(3) . . . . ?
C00G S001 C00B C00J -133.6(2) . . . . ?
C00G C00K C00V C00O -0.2(5) . . . . ?
C00G C00R C00U C00O -1.7(5) . . . . ?
C00I C01A C01H C01F -2.9(6) . . . . ?
C00J C00B C00C C00L -175.3(3) . . . . ?
C00J C00B C00C C014 4.9(4) . . . . ?
C00K C00G C00R C00U 1.5(5) . . . . ?
C00L C00C C014 C00X 176.3(3) . . . . ?
C00L C00W C01J C01G 0.2(5) . . . . ?
C00M C00N C00Q N00A 179.7(3) . . . . ?
C00M C00N C00Q C00S -0.6(5) . . . . ?
C00N C00M C00P S002 177.9(2) . . . . ?
C00N C00M C00P C00H -0.3(5) . . . . ?
C00N C00Q C00S C00H -0.5(5) . . . . ?
C00O N009 C00Z C011 -179.7(3) . . . . ?
C00O N009 C00Z C01T -0.2(6) . . . . ?
C00O N009 C016 C013 4.6(5) . . . . ?
C00O N009 C016 C01C -179.8(3) . . . . ?
C00P S002 C00E C00D -44.7(3) . . . . ?
C00P S002 C00E C00I 132.9(2) . . . . ?
C00P C00H C00S C00Q 1.1(5) . . . . ?
C00P C00M C00N C00Q 1.0(5) . . . . ?
C00Q N00A C00T C010 -5.8(5) . . . . ?
C00Q N00A C00T C015 179.9(3) . . . . ?
C00Q N00A C017 C018 -179.8(3) . . . . ?
C00Q N00A C017 C01Q 0.1(6) . . . . ?
C00R C00G C00K C00V -0.6(5) . . . . ?
C00S C00H C00P S002 -179.0(2) . . . . ?
C00S C00H C00P C00M -0.8(5) . . . . ?
C00T N00A C00Q C00N 132.6(3) . . . . ?
C00T N00A C00Q C00S -47.1(4) . . . . ?
C00T N00A C017 C018 2.0(3) . . . . ?
C00T N00A C017 C01Q -178.1(3) . . . . ?
C00T C010 C01S C01O 1.0(5) . . . . ?
C00T C015 C018 C017 0.1(4) . . . . ?
C00T C015 C018 C01W 178.0(4) . . . . ?
C00T C015 C01K C01O -0.7(5) . . . . ?
C00U C00O C00V C00K 0.0(5) . . . . ?
C00V C00O C00U C00R 1.0(5) . . . . ?
C00W C00L C01I C019 3.5(5) . . . . ?
C00Y C01E C01L C01B -2.5(5) . . . . ?
C00Z N009 C00O C00U -134.8(3) . . . . ?
C00Z N009 C00O C00V 45.3(5) . . . . ?
C00Z N009 C016 C013 -173.3(3) . . . . ?
C00Z N009 C016 C01C 2.2(4) . . . . ?
C00Z C011 C01C C016 0.6(4) . . . . ?
C00Z C011 C01C C01P 176.1(4) . . . . ?
C00Z C011 C01N C01Y -1.4(5) . . . . ?
C00Z C01T C020 C01Y -0.6(6) . . . . ?
C010 C00T C015 C018 -173.8(3) . . . . ?
C010 C00T C015 C01K 3.1(5) . . . . ?
C011 C00Z C01T C020 1.0(5) . . . . ?
C011 C01C C01P C01M -174.9(4) . . . . ?
C011 C01N C01Y C020 1.8(6) . . . . ?
C012 C00X C014 C00C -0.2(5) . . . . ?
C013 C016 C01C C011 174.3(3) . . . . ?
C013 C016 C01C C01P -2.0(5) . . . . ?
C014 C00C C00L C00W 58.8(4) . . . . ?
C014 C00C C00L C01I -120.0(3) . . . . ?
C014 C00X C012 C00J 3.3(5) . . . . ?
C015 C00T C010 C01S -3.2(5) . . . . ?
C015 C018 C01W C01X -176.8(4) . . . . ?
C015 C01K C01O C01S -1.4(6) . . . . ?
C016 N009 C00O C00U 47.7(4) . . . . ?
C016 N009 C00O C00V -132.3(3) . . . . ?
C016 N009 C00Z C011 -1.8(4) . . . . ?
C016 N009 C00Z C01T 177.6(3) . . . . ?
C016 C013 C01U C01M 0.0(5) . . . . ?
C016 C01C C01P C01M 0.2(5) . . . . ?
C017 N00A C00Q C00N -45.3(5) . . . . ?
C017 N00A C00Q C00S 135.0(3) . . . . ?
C017 N00A C00T C010 172.4(3) . . . . ?
C017 N00A C00T C015 -1.9(3) . . . . ?
C017 C018 C01W C01X 0.8(5) . . . . ?
C017 C01Q C01Z C01X 1.3(6) . . . . ?
C018 C015 C01K C01O 175.2(4) . . . . ?
C018 C017 C01Q C01Z -1.6(5) . . . . ?
C018 C01W C01X C01Z -1.1(6) . . . . ?
C019 C01G C01J C00W 2.6(5) . . . . ?
C01B C00F C01D C00Y -3.3(5) . . . . ?
C01C C011 C01N C01Y 177.0(4) . . . . ?
C01D C00F C01B C01L 3.7(5) . . . . ?
C01D C00Y C01E O007 -176.6(3) . . . . ?
C01D C00Y C01E C01L 3.0(5) . . . . ?
C01E C00Y C01D C00F 0.0(5) . . . . ?
C01F C00D C00E S002 173.3(2) . . . . ?
C01F C00D C00E C00I -4.2(4) . . . . ?
C01F C00D C00F C01B -62.1(4) . . . . ?
C01F C00D C00F C01D 115.2(4) . . . . ?
C01G C019 C01I C00L -0.9(6) . . . . ?
C01I C00L C00W C01J -3.2(5) . . . . ?
C01I C019 C01G O008 177.6(3) . . . . ?
C01I C019 C01G C01J -2.3(5) . . . . ?
C01K C015 C018 C017 -176.1(4) . . . . ?
C01K C015 C018 C01W 1.7(7) . . . . ?
C01K C01O C01S C010 1.3(6) . . . . ?
C01N C011 C01C C016 -177.9(4) . . . . ?
C01N C011 C01C C01P -2.5(7) . . . . ?
C01N C01Y C020 C01T -0.8(6) . . . . ?
C01P C01M C01U C013 -1.9(6) . . . . ?
C01Q C017 C018 C015 178.8(3) . . . . ?
C01Q C017 C018 C01W 0.6(5) . . . . ?
C01R O007 C01E C00Y 6.4(5) . . . . ?
C01R O007 C01E C01L -173.1(3) . . . . ?
C01T C00Z C011 C01C -178.8(3) . . . . ?
C01T C00Z C011 C01N 0.0(5) . . . . ?
C01U C013 C016 N009 177.0(3) . . . . ?
C01U C013 C016 C01C 1.9(5) . . . . ?
C01U C01M C01P C01C 1.7(6) . . . . ?
C01V O008 C01G C019 -7.7(5) . . . . ?
C01V O008 C01G C01J 172.1(4) . . . . ?
C01W C01X C01Z C01Q 0.1(6) . . . . ?

_shelx_SHELXL_version_number     2014/7

_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 1.332
_oxdiff_exptl_absorpt_empirical_full_min 0.506
####################################################################### 
# 
# 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_17121401
_database_code_depnum_ccdc_archive 'CCDC 1970409'
loop_
_audit_author_name
_audit_author_address
'zhan yang'
;School of chemistry, Sun Yat Sen University
China
;
_audit_update_record             
;
2019-12-06 deposited with the CCDC.	2020-05-05 downloaded from the CCDC.
;
_audit_creation_date             2017-12-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        2CzOC2
_chemical_formula_moiety         'C32 H25 N O4 S'
_chemical_formula_sum            'C32 H25 N O4 S'
_chemical_formula_weight         519.59
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S'
_chemical_oxdiff_usercomment     2CzSPh2OC
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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.25080(10)
_cell_length_b                   8.08840(10)
_cell_length_c                   14.6407(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.9600(10)
_cell_angle_gamma                90
_cell_volume                     1325.12(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10299
_cell_measurement_temperature    293.1(3)
_cell_measurement_theta_max      72.8720
_cell_measurement_theta_min      3.9320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.396
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.07268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (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    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18342
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.049
_diffrn_reflns_theta_min         3.950
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.1(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5826
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00  -2.00   1.00    1.50    --  -37.02 -57.00  60.00   25
  2  ω     26.00  98.00   1.00    1.50    --   37.02-125.00 -60.00   72
  3  ω     29.00  75.00   1.00    1.50    --   37.02-125.00-150.00   46
  4  ω     39.00  94.00   1.00    3.50    --  110.16-111.00-150.00   55
  5  ω     58.00 105.00   1.00    3.50    --  110.16-111.00 -90.00   47
  6  ω     33.00 104.00   1.00    3.50    --  110.16 -94.00 -60.00   71
  7  ω     27.00 112.00   1.00    3.50    --  110.16-111.00  60.00   85
  8  ω     42.00 106.00   1.00    3.50    --  110.16 -94.00 120.00   64
  9  ω     76.00 118.00   1.00    3.50    --  110.16  61.00  60.00   42
 10  ω    123.00 177.00   1.00    3.50    --  110.16  77.00  90.00   54
 11  ω    130.00 156.00   1.00    3.50    --  110.16  77.00 150.00   26
 12  ω    121.00 173.00   1.00    3.50    --  110.16  77.00  30.00   52
 13  ω    110.00 175.00   1.00    3.50    --  110.16  77.00   0.00   65
 14  ω    109.00 173.00   1.00    3.50    --  110.16  77.00 -30.00   64
 15  ω    102.00 153.00   1.00    1.50    --   64.00  77.00 -42.81   51
 16  ω     75.00 102.00   1.00    3.50    --  110.16  61.00 -30.00   27
 17  ω     75.00 103.00   1.00    3.50    --  110.16  61.00   0.00   28
 18  ω     74.00 105.00   1.00    3.50    --  110.16  61.00  30.00   31
 19  ω     72.00  98.00   1.00    3.50    --  110.16  77.00 -30.00   26
 20  ω     72.00 152.00   1.00    3.50    --  110.16  77.00 -60.00   80
 21  ω     73.00 174.00   1.00    3.50    --  110.16  77.00-180.00  101
 22  ω     76.00 105.00   1.00    3.50    --  110.16  61.00-180.00   29
 23  ω     72.00 156.00   1.00    3.50    --  110.16  77.00-120.00   84
 24  ω     74.00 100.00   1.00    3.50    --  110.16  61.00 -90.00   26
 25  ω     74.00 177.00   1.00    3.50    --  110.16  77.00 -90.00  103
 26  ω     72.00  98.00   1.00    3.50    --  110.16  77.00  90.00   26
 27  ω     75.00 137.00   1.00    3.50    --  110.16  61.00 120.00   62
 28  ω    100.00 167.00   1.00    3.50    --  110.16 111.00 120.00   67
 29  ω     73.00 104.00   1.00    3.50    --  110.16  77.00  30.00   31
 30  ω     72.00 101.00   1.00    3.50    --  110.16  77.00   0.00   29
 31  ω     72.00 152.00   1.00    3.50    --  110.16  77.00  60.00   80
 32  ω     72.00 113.00   1.00    3.50    --  110.16  77.00 150.00   41
 33  ω     51.00 106.00   1.00    3.50    --   88.00  69.00 153.02   55
 34  ω     22.00 139.00   1.00    1.50    --   60.00  77.00  81.95  117
 35  ω     30.00 100.00   1.00    1.50    --   68.00  76.00-130.81   70
 36  ω     74.00 101.00   1.00    3.50    --  110.16  61.00-150.00   27
 37  ω     73.00 178.00   1.00    3.50    --  110.16  77.00-150.00  105
 38  ω     27.00  57.00   1.00    1.50    --   60.00  76.00 -75.85   30
 39  ω     26.00  65.00   1.00    1.50    --   64.00  77.00 -42.81   39
 40  ω     18.00  45.00   1.00    1.50    --   56.00  82.00  39.91   27
 41  ω     17.00  42.00   1.00    1.50    --   56.00  82.00   0.24   25
 42  ω      1.00  26.00   1.00    1.50    --   44.00  92.00 -44.66   25
 43  ω     17.00  42.00   1.00    1.50    --   56.00  81.00 -97.63   25
 44  ω     25.00  51.00   1.00    1.50    --   60.00  76.00-148.75   26
 45  ω     -4.00  21.00   1.00    1.50    --   40.00  94.00-117.57   25
 46  ω    -65.00  45.00   1.00    1.50    --  -37.02  57.00  30.00  110
 47  ω     -2.00  25.00   1.00    1.50    --   40.00  95.00 144.93   27
 48  ω     12.00  37.00   1.00    1.50    --   52.00  84.00 155.04   25
 49  ω     20.00  45.00   1.00    1.50    --   56.00  82.00 172.77   25
 50  ω     20.00  45.00   1.00    1.50    --   56.00  81.00 104.93   25
 51  ω    -73.00  50.00   1.00    1.50    --  -37.02  77.00  90.00  123
 52  ω    -94.00  -9.00   1.00    1.50    --  -37.02 -37.00 -60.00   85
 53  ω   -106.00 -36.00   1.00    1.50    --  -37.02 -57.00  60.00   70
 54  ω   -121.00 -90.00   1.00    1.50    --  -37.02 -99.00  90.00   31
;
_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      0.0820958000
_diffrn_orient_matrix_UB_12      -0.0328244000
_diffrn_orient_matrix_UB_13      -0.0759344000
_diffrn_orient_matrix_UB_21      -0.0936390000
_diffrn_orient_matrix_UB_22      0.0781441000
_diffrn_orient_matrix_UB_23      -0.0713774000
_diffrn_orient_matrix_UB_31      0.0587223000
_diffrn_orient_matrix_UB_32      0.1705934000
_diffrn_orient_matrix_UB_33      0.0181169000
_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         0.825
_reflns_Friedel_fraction_full    0.974
_reflns_Friedel_fraction_max     0.949
_reflns_number_gt                4944
_reflns_number_total             5136
_reflns_odcompleteness_completeness 99.96
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (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         0.188
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5136
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0462
_refine_ls_restrained_S_all      1.039
_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)+(0.0982P)²+0.0409P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1286
_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:
 C00B(H00B), C00C(H00C), C00G(H00G), C00J(H00J), C00L(H00L), C00N(H00N),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C010(H010)
2.b Idealised Me refined as rotating group:
 C011(H01A,H01B,H01C), C012(H01D,H01E,H01F)
;
_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
S001 S 0.84937(6) 0.54309(8) 0.72003(4) 0.0391(2) Uani 1 1 d . . . . .
O002 O 0.9682(2) 0.5147(3) 0.76346(15) 0.0519(6) Uani 1 1 d . . . . .
O003 O 0.7852(3) 0.6864(3) 0.74478(19) 0.0554(6) Uani 1 1 d . . . . .
O004 O 0.7930(2) 0.7865(4) 0.09853(18) 0.0578(6) Uani 1 1 d . . . . .
N005 N 0.5675(2) 0.5015(3) 0.7191(2) 0.0459(6) Uani 1 1 d . . . . .
O006 O 0.8861(3) 0.5313(5) 0.02851(16) 0.0646(7) Uani 1 1 d . . . . .
C007 C 0.8751(2) 0.5572(4) 0.41223(19) 0.0370(5) Uani 1 1 d . . . . .
C008 C 0.8802(2) 0.5510(4) 0.31134(18) 0.0369(5) Uani 1 1 d . . . . .
C009 C 0.4033(3) 0.6425(4) 0.6579(2) 0.0433(7) Uani 1 1 d . . . . .
C00A C 0.7655(3) 0.3623(4) 0.7391(2) 0.0349(6) Uani 1 1 d . . . . .
C00B C 0.7710(3) 0.6274(4) 0.5433(2) 0.0451(7) Uani 1 1 d . . . . .
H00B H 0.7066 0.6771 0.5675 0.054 Uiso 1 1 calc R . . . .
C00C C 0.8326(2) 0.6786(4) 0.2540(2) 0.0395(6) Uani 1 1 d . . . . .
H00C H 0.7989 0.7705 0.2795 0.047 Uiso 1 1 calc R . . . .
C00D C 0.6410(3) 0.3587(4) 0.7366(2) 0.0395(6) Uani 1 1 d . . . . .
C00E C 0.4333(3) 0.6975(4) 0.7517(2) 0.0433(7) Uani 1 1 d . . . . .
C00F C 0.5330(3) 0.6060(4) 0.7875(2) 0.0428(6) Uani 1 1 d . . . . .
C00G C 0.9323(3) 0.4033(4) 0.1777(2) 0.0428(6) Uani 1 1 d . . . . .
H00G H 0.9655 0.3107 0.1525 0.051 Uiso 1 1 calc R . . . .
C00H C 0.8860(3) 0.5297(5) 0.12122(19) 0.0431(6) Uani 1 1 d . . . . .
C00I C 0.8350(3) 0.6693(4) 0.1596(2) 0.0415(6) Uani 1 1 d . . . . .
C00J C 0.7797(3) 0.6317(4) 0.4502(2) 0.0437(7) Uani 1 1 d . . . . .
H00J H 0.7208 0.6852 0.4119 0.052 Uiso 1 1 calc R . . . .
C00K C 0.8589(2) 0.5484(4) 0.60080(18) 0.0380(5) Uani 1 1 d . . . . .
C00L C 0.9291(3) 0.4148(4) 0.2724(2) 0.0404(6) Uani 1 1 d . . . . .
H00L H 0.9605 0.3293 0.3099 0.049 Uiso 1 1 calc R . . . .
C00M C 0.4871(3) 0.5205(4) 0.6408(2) 0.0424(6) Uani 1 1 d . . . . .
C00N C 0.9633(3) 0.4812(4) 0.4718(2) 0.0466(7) Uani 1 1 d . . . . .
H00N H 1.0287 0.4336 0.4479 0.056 Uiso 1 1 calc R . . . .
C00O C 0.8306(3) 0.2181(4) 0.7571(2) 0.0441(7) Uani 1 1 d . . . . .
H00O H 0.9135 0.2204 0.7589 0.053 Uiso 1 1 calc R . . . .
C00P C 0.4862(3) 0.4422(4) 0.5562(2) 0.0519(8) Uani 1 1 d . . . . .
H00P H 0.5426 0.3623 0.5457 0.062 Uiso 1 1 calc R . . . .
C00Q C 0.5838(3) 0.6253(5) 0.8778(3) 0.0538(8) Uani 1 1 d . . . . .
H00Q H 0.6508 0.5653 0.9007 0.065 Uiso 1 1 calc R . . . .
C00R C 0.9562(3) 0.4749(4) 0.5652(2) 0.0468(7) Uani 1 1 d . . . . .
H00R H 1.0153 0.4223 0.6038 0.056 Uiso 1 1 calc R . . . .
C00S C 0.3138(3) 0.6831(5) 0.5881(3) 0.0562(9) Uani 1 1 d . . . . .
H00S H 0.2563 0.7617 0.5981 0.067 Uiso 1 1 calc R . . . .
C00T C 0.3828(3) 0.8123(5) 0.8075(3) 0.0540(8) Uani 1 1 d . . . . .
H00T H 0.3170 0.8749 0.7847 0.065 Uiso 1 1 calc R . . . .
C00U C 0.7733(3) 0.0711(4) 0.7723(3) 0.0530(8) Uani 1 1 d . . . . .
H00U H 0.8176 -0.0251 0.7842 0.064 Uiso 1 1 calc R . . . .
C00V C 0.3978(4) 0.4880(5) 0.4882(3) 0.0589(9) Uani 1 1 d . . . . .
H00V H 0.3957 0.4395 0.4305 0.071 Uiso 1 1 calc R . . . .
C00W C 0.5859(3) 0.2093(5) 0.7523(3) 0.0540(9) Uani 1 1 d . . . . .
H00W H 0.5031 0.2053 0.7508 0.065 Uiso 1 1 calc R . . . .
C00X C 0.6511(3) 0.0669(5) 0.7699(3) 0.0579(9) Uani 1 1 d . . . . .
H00X H 0.6125 -0.0319 0.7803 0.069 Uiso 1 1 calc R . . . .
C00Y C 0.5305(4) 0.7372(6) 0.9314(3) 0.0633(10) Uani 1 1 d . . . . .
H00Y H 0.5609 0.7507 0.9925 0.076 Uiso 1 1 calc R . . . .
C00Z C 0.4321(4) 0.8309(5) 0.8965(3) 0.0640(10) Uani 1 1 d . . . . .
H00Z H 0.3993 0.9073 0.9342 0.077 Uiso 1 1 calc R . . . .
C010 C 0.3116(4) 0.6055(5) 0.5043(3) 0.0632(10) Uani 1 1 d . . . . .
H010 H 0.2519 0.6317 0.4578 0.076 Uiso 1 1 calc R . . . .
C011 C 0.7459(4) 0.9335(5) 0.1338(3) 0.0674(11) Uani 1 1 d . . . . .
H01A H 0.7200 1.0064 0.0839 0.101 Uiso 1 1 calc GR . . . .
H01B H 0.8065 0.9870 0.1743 0.101 Uiso 1 1 calc GR . . . .
H01C H 0.6792 0.9065 0.1669 0.101 Uiso 1 1 calc GR . . . .
C012 C 0.9470(7) 0.3969(9) -0.0101(3) 0.103(2) Uani 1 1 d . . . . .
H01D H 0.9588 0.4222 -0.0726 0.155 Uiso 1 1 calc GR . . . .
H01E H 0.9000 0.2981 -0.0084 0.155 Uiso 1 1 calc GR . . . .
H01F H 1.0232 0.3803 0.0248 0.155 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
S001 O002 1.439(2) . ?
S001 O003 1.432(3) . ?
S001 C00A 1.777(3) . ?
S001 C00K 1.760(3) . ?
O004 C00I 1.354(4) . ?
O004 C011 1.421(5) . ?
N005 C00D 1.428(4) . ?
N005 C00F 1.396(4) . ?
N005 C00M 1.393(4) . ?
O006 C00H 1.357(4) . ?
O006 C012 1.432(6) . ?
C007 C008 1.485(4) . ?
C007 C00J 1.396(4) . ?
C007 C00N 1.394(4) . ?
C008 C00C 1.401(4) . ?
C008 C00L 1.382(4) . ?
C009 C00E 1.450(5) . ?
C009 C00M 1.405(4) . ?
C009 C00S 1.397(5) . ?
C00A C00D 1.398(4) . ?
C00A C00O 1.388(4) . ?
C00B H00B 0.9300 . ?
C00B C00J 1.377(4) . ?
C00B C00K 1.386(4) . ?
C00C H00C 0.9300 . ?
C00C C00I 1.387(4) . ?
C00D C00W 1.388(5) . ?
C00E C00F 1.399(4) . ?
C00E C00T 1.396(5) . ?
C00F C00Q 1.393(5) . ?
C00G H00G 0.9300 . ?
C00G C00H 1.382(5) . ?
C00G C00L 1.393(4) . ?
C00H C00I 1.410(5) . ?
C00J H00J 0.9300 . ?
C00K C00R 1.393(4) . ?
C00L H00L 0.9300 . ?
C00M C00P 1.391(5) . ?
C00N H00N 0.9300 . ?
C00N C00R 1.379(4) . ?
C00O H00O 0.9300 . ?
C00O C00U 1.382(5) . ?
C00P H00P 0.9300 . ?
C00P C00V 1.382(5) . ?
C00Q H00Q 0.9300 . ?
C00Q C00Y 1.376(5) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C010 1.375(6) . ?
C00T H00T 0.9300 . ?
C00T C00Z 1.371(6) . ?
C00U H00U 0.9300 . ?
C00U C00X 1.372(5) . ?
C00V H00V 0.9300 . ?
C00V C010 1.395(6) . ?
C00W H00W 0.9300 . ?
C00W C00X 1.375(5) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Y C00Z 1.394(6) . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C011 H01A 0.9600 . ?
C011 H01B 0.9600 . ?
C011 H01C 0.9600 . ?
C012 H01D 0.9600 . ?
C012 H01E 0.9600 . ?
C012 H01F 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
O002 S001 C00A 106.46(15) . . ?
O002 S001 C00K 107.01(13) . . ?
O003 S001 O002 119.18(16) . . ?
O003 S001 C00A 109.66(13) . . ?
O003 S001 C00K 108.39(15) . . ?
C00K S001 C00A 105.29(14) . . ?
C00I O004 C011 117.6(3) . . ?
C00F N005 C00D 124.1(3) . . ?
C00M N005 C00D 123.4(3) . . ?
C00M N005 C00F 108.6(2) . . ?
C00H O006 C012 115.9(3) . . ?
C00J C007 C008 121.4(3) . . ?
C00N C007 C008 120.6(2) . . ?
C00N C007 C00J 117.9(3) . . ?
C00C C008 C007 121.3(3) . . ?
C00L C008 C007 119.7(3) . . ?
C00L C008 C00C 119.0(3) . . ?
C00M C009 C00E 106.8(3) . . ?
C00S C009 C00E 134.4(3) . . ?
C00S C009 C00M 118.8(3) . . ?
C00D C00A S001 124.1(2) . . ?
C00O C00A S001 116.3(2) . . ?
C00O C00A C00D 119.6(3) . . ?
C00J C00B H00B 120.2 . . ?
C00J C00B C00K 119.5(3) . . ?
C00K C00B H00B 120.2 . . ?
C008 C00C H00C 119.6 . . ?
C00I C00C C008 120.7(3) . . ?
C00I C00C H00C 119.6 . . ?
C00A C00D N005 123.2(3) . . ?
C00W C00D N005 118.2(3) . . ?
C00W C00D C00A 118.5(3) . . ?
C00F C00E C009 106.9(3) . . ?
C00T C00E C009 133.6(3) . . ?
C00T C00E C00F 119.5(3) . . ?
N005 C00F C00E 108.9(3) . . ?
C00Q C00F N005 129.1(3) . . ?
C00Q C00F C00E 122.0(3) . . ?
C00H C00G H00G 120.0 . . ?
C00H C00G C00L 120.0(3) . . ?
C00L C00G H00G 120.0 . . ?
O006 C00H C00G 124.5(3) . . ?
O006 C00H C00I 115.7(3) . . ?
C00G C00H C00I 119.8(3) . . ?
O004 C00I C00C 125.3(3) . . ?
O004 C00I C00H 115.2(3) . . ?
C00C C00I C00H 119.5(3) . . ?
C007 C00J H00J 119.3 . . ?
C00B C00J C007 121.4(3) . . ?
C00B C00J H00J 119.3 . . ?
C00B C00K S001 120.0(2) . . ?
C00B C00K C00R 120.6(3) . . ?
C00R C00K S001 119.5(2) . . ?
C008 C00L C00G 121.1(3) . . ?
C008 C00L H00L 119.5 . . ?
C00G C00L H00L 119.5 . . ?
N005 C00M C009 108.8(3) . . ?
C00P C00M N005 128.9(3) . . ?
C00P C00M C009 122.3(3) . . ?
C007 C00N H00N 119.1 . . ?
C00R C00N C007 121.7(3) . . ?
C00R C00N H00N 119.1 . . ?
C00A C00O H00O 119.7 . . ?
C00U C00O C00A 120.5(3) . . ?
C00U C00O H00O 119.7 . . ?
C00M C00P H00P 121.4 . . ?
C00V C00P C00M 117.3(3) . . ?
C00V C00P H00P 121.4 . . ?
C00F C00Q H00Q 121.5 . . ?
C00Y C00Q C00F 117.1(3) . . ?
C00Y C00Q H00Q 121.5 . . ?
C00K C00R H00R 120.5 . . ?
C00N C00R C00K 118.9(3) . . ?
C00N C00R H00R 120.5 . . ?
C009 C00S H00S 120.3 . . ?
C010 C00S C009 119.3(4) . . ?
C010 C00S H00S 120.3 . . ?
C00E C00T H00T 120.6 . . ?
C00Z C00T C00E 118.7(3) . . ?
C00Z C00T H00T 120.6 . . ?
C00O C00U H00U 120.0 . . ?
C00X C00U C00O 120.0(3) . . ?
C00X C00U H00U 120.0 . . ?
C00P C00V H00V 119.3 . . ?
C00P C00V C010 121.4(4) . . ?
C010 C00V H00V 119.3 . . ?
C00D C00W H00W 119.3 . . ?
C00X C00W C00D 121.4(3) . . ?
C00X C00W H00W 119.3 . . ?
C00U C00X C00W 119.9(3) . . ?
C00U C00X H00X 120.1 . . ?
C00W C00X H00X 120.1 . . ?
C00Q C00Y H00Y 119.2 . . ?
C00Q C00Y C00Z 121.6(4) . . ?
C00Z C00Y H00Y 119.2 . . ?
C00T C00Z C00Y 121.1(3) . . ?
C00T C00Z H00Z 119.5 . . ?
C00Y C00Z H00Z 119.5 . . ?
C00S C010 C00V 120.9(3) . . ?
C00S C010 H010 119.6 . . ?
C00V C010 H010 119.6 . . ?
O004 C011 H01A 109.5 . . ?
O004 C011 H01B 109.5 . . ?
O004 C011 H01C 109.5 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
O006 C012 H01D 109.5 . . ?
O006 C012 H01E 109.5 . . ?
O006 C012 H01F 109.5 . . ?
H01D C012 H01E 109.5 . . ?
H01D C012 H01F 109.5 . . ?
H01E C012 H01F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S001 C00A C00D N005 -0.6(4) . . . . ?
S001 C00A C00D C00W 179.8(3) . . . . ?
S001 C00A C00O C00U -179.7(3) . . . . ?
S001 C00K C00R C00N -179.4(3) . . . . ?
O002 S001 C00A C00D 157.2(2) . . . . ?
O002 S001 C00A C00O -22.9(3) . . . . ?
O002 S001 C00K C00B -158.0(3) . . . . ?
O002 S001 C00K C00R 21.1(3) . . . . ?
O003 S001 C00A C00D 27.1(3) . . . . ?
O003 S001 C00A C00O -153.1(3) . . . . ?
O003 S001 C00K C00B -28.3(3) . . . . ?
O003 S001 C00K C00R 150.8(3) . . . . ?
N005 C00D C00W C00X -179.7(4) . . . . ?
N005 C00F C00Q C00Y -179.4(3) . . . . ?
N005 C00M C00P C00V -177.8(3) . . . . ?
O006 C00H C00I O004 -0.1(4) . . . . ?
O006 C00H C00I C00C -179.2(3) . . . . ?
C007 C008 C00C C00I -178.3(3) . . . . ?
C007 C008 C00L C00G 178.3(3) . . . . ?
C007 C00N C00R C00K -0.9(5) . . . . ?
C008 C007 C00J C00B 175.5(3) . . . . ?
C008 C007 C00N C00R -175.2(3) . . . . ?
C008 C00C C00I O004 -179.1(3) . . . . ?
C008 C00C C00I C00H 0.0(4) . . . . ?
C009 C00E C00F N005 1.9(3) . . . . ?
C009 C00E C00F C00Q -178.5(3) . . . . ?
C009 C00E C00T C00Z 177.6(4) . . . . ?
C009 C00M C00P C00V -0.5(5) . . . . ?
C009 C00S C010 C00V -0.4(6) . . . . ?
C00A S001 C00K C00B 89.0(3) . . . . ?
C00A S001 C00K C00R -91.9(3) . . . . ?
C00A C00D C00W C00X 0.0(5) . . . . ?
C00A C00O C00U C00X -0.2(6) . . . . ?
C00B C00K C00R C00N -0.3(5) . . . . ?
C00C C008 C00L C00G 0.4(4) . . . . ?
C00D N005 C00F C00E -160.9(3) . . . . ?
C00D N005 C00F C00Q 19.5(5) . . . . ?
C00D N005 C00M C009 160.7(3) . . . . ?
C00D N005 C00M C00P -21.7(5) . . . . ?
C00D C00A C00O C00U 0.2(5) . . . . ?
C00D C00W C00X C00U 0.0(6) . . . . ?
C00E C009 C00M N005 -1.1(3) . . . . ?
C00E C009 C00M C00P -178.9(3) . . . . ?
C00E C009 C00S C010 179.6(3) . . . . ?
C00E C00F C00Q C00Y 1.0(5) . . . . ?
C00E C00T C00Z C00Y -0.2(6) . . . . ?
C00F N005 C00D C00A -91.2(4) . . . . ?
C00F N005 C00D C00W 88.5(4) . . . . ?
C00F N005 C00M C009 2.3(3) . . . . ?
C00F N005 C00M C00P 179.9(3) . . . . ?
C00F C00E C00T C00Z -0.6(5) . . . . ?
C00F C00Q C00Y C00Z -1.9(6) . . . . ?
C00G C00H C00I O004 179.6(3) . . . . ?
C00G C00H C00I C00C 0.4(4) . . . . ?
C00H C00G C00L C008 0.1(4) . . . . ?
C00J C007 C008 C00C 32.9(4) . . . . ?
C00J C007 C008 C00L -144.9(3) . . . . ?
C00J C007 C00N C00R 1.7(5) . . . . ?
C00J C00B C00K S001 179.6(3) . . . . ?
C00J C00B C00K C00R 0.5(5) . . . . ?
C00K S001 C00A C00D -89.4(3) . . . . ?
C00K S001 C00A C00O 90.5(3) . . . . ?
C00K C00B C00J C007 0.4(5) . . . . ?
C00L C008 C00C C00I -0.4(4) . . . . ?
C00L C00G C00H O006 179.2(3) . . . . ?
C00L C00G C00H C00I -0.5(4) . . . . ?
C00M N005 C00D C00A 113.7(3) . . . . ?
C00M N005 C00D C00W -66.7(4) . . . . ?
C00M N005 C00F C00E -2.6(3) . . . . ?
C00M N005 C00F C00Q 177.8(3) . . . . ?
C00M C009 C00E C00F -0.5(3) . . . . ?
C00M C009 C00E C00T -178.8(3) . . . . ?
C00M C009 C00S C010 -1.3(5) . . . . ?
C00M C00P C00V C010 -1.3(5) . . . . ?
C00N C007 C008 C00C -150.2(3) . . . . ?
C00N C007 C008 C00L 32.0(4) . . . . ?
C00N C007 C00J C00B -1.5(5) . . . . ?
C00O C00A C00D N005 179.6(3) . . . . ?
C00O C00A C00D C00W 0.0(5) . . . . ?
C00O C00U C00X C00W 0.1(6) . . . . ?
C00P C00V C010 C00S 1.8(6) . . . . ?
C00Q C00Y C00Z C00T 1.5(7) . . . . ?
C00S C009 C00E C00F 178.7(4) . . . . ?
C00S C009 C00E C00T 0.3(7) . . . . ?
C00S C009 C00M N005 179.6(3) . . . . ?
C00S C009 C00M C00P 1.8(5) . . . . ?
C00T C00E C00F N005 -179.5(3) . . . . ?
C00T C00E C00F C00Q 0.2(5) . . . . ?
C011 O004 C00I C00C 2.1(5) . . . . ?
C011 O004 C00I C00H -177.0(3) . . . . ?
C012 O006 C00H C00G -4.9(6) . . . . ?
C012 O006 C00H C00I 174.7(4) . . . . ?

_shelx_SHELXL_version_number     2014/7

_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 8.129
_oxdiff_exptl_absorpt_empirical_full_min 0.434
####################################################################### 
# 
# 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_18011901
_database_code_depnum_ccdc_archive 'CCDC 1970410'
loop_
_audit_author_name
_audit_author_address
'zhan yang'
;School of chemistry, Sun Yat Sen University
China
;
_audit_update_record             
;
2019-12-06 deposited with the CCDC.	2020-05-05 downloaded from the CCDC.
;
_audit_creation_date             2019-12-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        2CzOC3
_chemical_formula_moiety         'C33 H27 N O5 S, H2 O'
_chemical_formula_sum            'C33 H29 N O6 S'
_chemical_formula_weight         567.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHONS
_chemical_oxdiff_usercomment     2CZSPh30C
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                   11.2277(3)
_cell_length_b                   8.0934(2)
_cell_length_c                   31.0360(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.899(2)
_cell_angle_gamma                90
_cell_volume                     2793.49(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6145
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      75.1640
_cell_measurement_theta_min      4.3950
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.425
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (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_density_diffrn    1.350
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.060
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            11695
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.294
_diffrn_reflns_theta_min         4.037
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00  39.00   1.00    1.85    --  -38.50  19.00   0.00  110
  2  ω     26.00  67.00   1.00    1.85    --   43.56-125.00 -60.00   41
  3  ω     32.00  84.00   1.00    7.41    --  108.34 -94.00   0.00   52
  4  ω     36.00 104.00   1.00    7.41    --  108.34 -94.00 -90.00   68
  5  ω     35.00 129.00   1.00    7.41    --  108.34 -30.00-180.00   94
  6  ω     88.00 114.00   1.00    7.41    --  108.34  30.00   0.00   26
  7  ω    134.00 160.00   1.00    7.41    --  108.34  30.00   0.00   26
  8  ω     96.00 178.00   1.00    7.41    --  108.34 125.00 -90.00   82
  9  ω     99.00 170.00   1.00    7.41    --  108.34 125.00-180.00   71
 10  ω     29.00  65.00   1.00    7.41    --  108.34 -94.00 120.00   36
 11  ω    -97.00 -12.00   1.00    1.85    --  -38.50 -77.00  60.00   85
;
_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      -0.1198345000
_diffrn_orient_matrix_UB_12      0.0955217000
_diffrn_orient_matrix_UB_13      -0.0075758000
_diffrn_orient_matrix_UB_21      0.0547269000
_diffrn_orient_matrix_UB_22      0.1213234000
_diffrn_orient_matrix_UB_23      -0.0301010000
_diffrn_orient_matrix_UB_31      -0.0429185000
_diffrn_orient_matrix_UB_32      -0.1113303000
_diffrn_orient_matrix_UB_33      -0.0393166000
_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                4757
_reflns_number_total             5574
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.29
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (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    'SIR2004 (Burla et al.,  2007)'
_refine_diff_density_max         2.290
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5574
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0684
_refine_ls_restrained_S_all      1.069
_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)+(0.1165P)²+3.2909P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1959
_refine_ls_wR_factor_ref         0.2056
_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, All O(H,H) groups
2.a Free rotating group:
 O002(H00A,H00B)
2.b Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00H(H00H), C00J(H00J), C00L(H00L), C00M(H00M), C00N(H00N),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00U(H00U), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C011(H011), C012(H012)
2.c Idealised Me refined as rotating group:
 C013(H01A,H01B,H01C), C014(H01D,H01E,H01F), C015(H01G,H01H,H01I)
;
_atom_sites_solution_hydrogens   mixed
_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
S001 S 0.59056(6) 0.40692(8) 0.16809(2) 0.0207(2) Uani 1 1 d . . . . .
O002 O 0.97268(18) 0.6425(4) 0.47002(7) 0.0401(6) Uani 1 1 d . . . . .
H00A H 1.0246 0.7121 0.4640 0.060 Uiso 1 1 d G . . . .
H00B H 0.9636 0.6518 0.4966 0.060 Uiso 1 1 d G . . . .
O003 O 0.52894(19) 0.5571(3) 0.15393(7) 0.0281(5) Uani 1 1 d . . . . .
O004 O 0.70600(18) 0.3734(3) 0.15449(7) 0.0284(5) Uani 1 1 d . . . . .
O005 O 0.7848(2) 0.1845(3) 0.46201(7) 0.0363(5) Uani 1 1 d . . . . .
O006 O 0.6211(2) 0.7140(3) 0.45199(7) 0.0364(5) Uani 1 1 d . . . . .
O007 O 0.7184(2) 0.4652(3) 0.49894(7) 0.0391(6) Uani 1 1 d . . . . .
N008 N 0.3037(2) 0.3794(3) 0.15733(8) 0.0231(5) Uani 1 1 d . . . . .
C009 C 0.3710(2) 0.2344(3) 0.15074(8) 0.0202(5) Uani 1 1 d . . . . .
C00A C 0.2264(2) 0.3908(4) 0.18905(9) 0.0226(6) Uani 1 1 d . . . . .
C00B C 0.6442(2) 0.4117(3) 0.31603(9) 0.0211(5) Uani 1 1 d . . . . .
C00C C 0.2587(2) 0.4850(4) 0.12288(9) 0.0228(6) Uani 1 1 d . . . . .
C00D C 0.4968(2) 0.2345(3) 0.15244(8) 0.0192(5) Uani 1 1 d . . . . .
C00E C 0.6627(2) 0.4209(4) 0.36418(9) 0.0227(6) Uani 1 1 d . . . . .
C00F C 0.6098(2) 0.4030(3) 0.22559(9) 0.0217(5) Uani 1 1 d . . . . .
C00G C 0.7079(2) 0.3209(4) 0.24833(9) 0.0238(6) Uani 1 1 d . . . . .
H00G H 0.7616 0.2635 0.2336 0.029 Uiso 1 1 calc R . . . .
C00H C 0.5281(2) 0.4864(4) 0.24711(9) 0.0259(6) Uani 1 1 d . . . . .
H00H H 0.4623 0.5391 0.2315 0.031 Uiso 1 1 calc R . . . .
C00I C 0.1581(2) 0.5706(4) 0.13405(10) 0.0241(6) Uani 1 1 d . . . . .
C00J C 0.7240(2) 0.3265(4) 0.29339(9) 0.0237(6) Uani 1 1 d . . . . .
H00J H 0.7894 0.2723 0.3088 0.028 Uiso 1 1 calc R . . . .
C00K C 0.1369(2) 0.5091(4) 0.17598(10) 0.0246(6) Uani 1 1 d . . . . .
C00L C 0.5561(3) 0.0899(4) 0.14371(10) 0.0252(6) Uani 1 1 d . . . . .
H00L H 0.6392 0.0904 0.1445 0.030 Uiso 1 1 calc R . . . .
C00M C 0.6276(2) 0.5638(4) 0.38438(9) 0.0242(6) Uani 1 1 d . . . . .
H00M H 0.5921 0.6505 0.3676 0.029 Uiso 1 1 calc R . . . .
C00N C 0.5450(2) 0.4910(4) 0.29203(10) 0.0265(6) Uani 1 1 d . . . . .
H00N H 0.4902 0.5470 0.3066 0.032 Uiso 1 1 calc R . . . .
C00O C 0.3005(3) 0.5070(4) 0.08307(9) 0.0277(6) Uani 1 1 d . . . . .
H00O H 0.3668 0.4492 0.0760 0.033 Uiso 1 1 calc R . . . .
C00P C 0.7163(2) 0.2906(4) 0.38918(9) 0.0242(6) Uani 1 1 d . . . . .
H00P H 0.7406 0.1959 0.3758 0.029 Uiso 1 1 calc R . . . .
C00Q C 0.4923(3) -0.0546(4) 0.13389(10) 0.0278(6) Uani 1 1 d . . . . .
H00Q H 0.5325 -0.1505 0.1278 0.033 Uiso 1 1 calc R . . . .
C00R C 0.2334(3) 0.3060(4) 0.22840(9) 0.0269(6) Uani 1 1 d . . . . .
H00R H 0.2935 0.2286 0.2366 0.032 Uiso 1 1 calc R . . . .
C00S C 0.6458(3) 0.5764(4) 0.42940(10) 0.0276(6) Uani 1 1 d . . . . .
C00T C 0.7332(3) 0.3037(4) 0.43445(10) 0.0274(6) Uani 1 1 d . . . . .
C00U C 0.3090(3) 0.0878(4) 0.14135(9) 0.0255(6) Uani 1 1 d . . . . .
H00U H 0.2259 0.0862 0.1406 0.031 Uiso 1 1 calc R . . . .
C00V C 0.1465(3) 0.3424(4) 0.25486(10) 0.0313(7) Uani 1 1 d . . . . .
H00V H 0.1494 0.2901 0.2817 0.038 Uiso 1 1 calc R . . . .
C00W C 0.0996(3) 0.6850(4) 0.10450(11) 0.0299(6) Uani 1 1 d . . . . .
H00W H 0.0342 0.7449 0.1115 0.036 Uiso 1 1 calc R . . . .
C00X C 0.1402(3) 0.7077(4) 0.06498(11) 0.0332(7) Uani 1 1 d . . . . .
H00X H 0.1014 0.7829 0.0452 0.040 Uiso 1 1 calc R . . . .
C00Y C 0.3686(3) -0.0568(4) 0.13311(10) 0.0275(6) Uani 1 1 d . . . . .
H00Y H 0.3258 -0.1543 0.1271 0.033 Uiso 1 1 calc R . . . .
C00Z C 0.0488(3) 0.5398(4) 0.20292(11) 0.0322(7) Uani 1 1 d . . . . .
H00Z H -0.0126 0.6153 0.1946 0.039 Uiso 1 1 calc R . . . .
C010 C 0.6965(3) 0.4450(4) 0.45478(9) 0.0284(6) Uani 1 1 d . . . . .
C011 C 0.0546(3) 0.4565(4) 0.24185(11) 0.0343(7) Uani 1 1 d . . . . .
H011 H -0.0035 0.4763 0.2599 0.041 Uiso 1 1 calc R . . . .
C012 C 0.2388(3) 0.6192(4) 0.05429(10) 0.0321(7) Uani 1 1 d . . . . .
H012 H 0.2637 0.6356 0.0273 0.039 Uiso 1 1 calc R . . . .
C013 C 0.8574(3) 0.0635(5) 0.44496(11) 0.0382(8) Uani 1 1 d . . . . .
H01A H 0.8073 -0.0089 0.4258 0.057 Uiso 1 1 calc GR . . . .
H01B H 0.8998 0.0004 0.4684 0.057 Uiso 1 1 calc GR . . . .
H01C H 0.9142 0.1171 0.4292 0.057 Uiso 1 1 calc GR . . . .
C014 C 0.5611(4) 0.8482(5) 0.42777(12) 0.0419(8) Uani 1 1 d . . . . .
H01D H 0.6106 0.8885 0.4072 0.063 Uiso 1 1 calc GR . . . .
H01E H 0.5468 0.9355 0.4473 0.063 Uiso 1 1 calc GR . . . .
H01F H 0.4858 0.8102 0.4126 0.063 Uiso 1 1 calc GR . . . .
C015 C 0.6518(4) 0.3598(5) 0.52337(12) 0.0496(10) Uani 1 1 d . . . . .
H01G H 0.6622 0.2471 0.5150 0.074 Uiso 1 1 calc GR . . . .
H01H H 0.5682 0.3885 0.5178 0.074 Uiso 1 1 calc GR . . . .
H01I H 0.6801 0.3726 0.5538 0.074 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
S001 O003 1.437(2) . ?
S001 O004 1.443(2) . ?
S001 C00D 1.775(3) . ?
S001 C00F 1.768(3) . ?
O002 H00A 0.8500 . ?
O002 H00B 0.8497 . ?
O005 C00T 1.365(4) . ?
O005 C013 1.423(4) . ?
O006 C00S 1.364(4) . ?
O006 C014 1.435(4) . ?
O007 C010 1.368(4) . ?
O007 C015 1.420(5) . ?
N008 C009 1.425(3) . ?
N008 C00A 1.402(4) . ?
N008 C00C 1.407(4) . ?
C009 C00D 1.407(4) . ?
C009 C00U 1.386(4) . ?
C00A C00K 1.407(4) . ?
C00A C00R 1.394(4) . ?
C00B C00E 1.482(4) . ?
C00B C00J 1.395(4) . ?
C00B C00N 1.407(4) . ?
C00C C00I 1.408(4) . ?
C00C C00O 1.392(4) . ?
C00D C00L 1.391(4) . ?
C00E C00M 1.398(4) . ?
C00E C00P 1.396(4) . ?
C00F C00G 1.392(4) . ?
C00F C00H 1.383(4) . ?
C00G H00G 0.9300 . ?
C00G C00J 1.386(4) . ?
C00H H00H 0.9300 . ?
C00H C00N 1.382(4) . ?
C00I C00K 1.444(4) . ?
C00I C00W 1.402(4) . ?
C00J H00J 0.9300 . ?
C00K C00Z 1.402(4) . ?
C00L H00L 0.9300 . ?
C00L C00Q 1.383(4) . ?
C00M H00M 0.9300 . ?
C00M C00S 1.388(4) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C012 1.390(4) . ?
C00P H00P 0.9300 . ?
C00P C00T 1.395(4) . ?
C00Q H00Q 0.9300 . ?
C00Q C00Y 1.386(4) . ?
C00R H00R 0.9300 . ?
C00R C00V 1.390(4) . ?
C00S C010 1.398(5) . ?
C00T C010 1.395(5) . ?
C00U H00U 0.9300 . ?
C00U C00Y 1.389(4) . ?
C00V H00V 0.9300 . ?
C00V C011 1.402(5) . ?
C00W H00W 0.9300 . ?
C00W C00X 1.378(5) . ?
C00X H00X 0.9300 . ?
C00X C012 1.396(5) . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C00Z C011 1.377(5) . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C013 H01A 0.9600 . ?
C013 H01B 0.9600 . ?
C013 H01C 0.9600 . ?
C014 H01D 0.9600 . ?
C014 H01E 0.9600 . ?
C014 H01F 0.9600 . ?
C015 H01G 0.9600 . ?
C015 H01H 0.9600 . ?
C015 H01I 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
O003 S001 O004 118.93(13) . . ?
O003 S001 C00D 109.81(13) . . ?
O003 S001 C00F 108.12(13) . . ?
O004 S001 C00D 107.13(13) . . ?
O004 S001 C00F 107.55(13) . . ?
C00F S001 C00D 104.34(12) . . ?
H00A O002 H00B 109.5 . . ?
C00T O005 C013 118.0(2) . . ?
C00S O006 C014 117.5(3) . . ?
C010 O007 C015 115.3(3) . . ?
C00A N008 C009 123.1(2) . . ?
C00A N008 C00C 107.5(2) . . ?
C00C N008 C009 122.2(2) . . ?
C00D C009 N008 122.9(2) . . ?
C00U C009 N008 118.3(2) . . ?
C00U C009 C00D 118.7(2) . . ?
N008 C00A C00K 109.2(2) . . ?
C00R C00A N008 128.1(3) . . ?
C00R C00A C00K 122.7(3) . . ?
C00J C00B C00E 121.5(2) . . ?
C00J C00B C00N 118.4(3) . . ?
C00N C00B C00E 120.1(2) . . ?
N008 C00C C00I 109.1(2) . . ?
C00O C00C N008 128.5(3) . . ?
C00O C00C C00I 122.4(3) . . ?
C009 C00D S001 124.4(2) . . ?
C00L C00D S001 115.7(2) . . ?
C00L C00D C009 119.8(2) . . ?
C00M C00E C00B 119.0(3) . . ?
C00P C00E C00B 120.8(3) . . ?
C00P C00E C00M 120.2(3) . . ?
C00G C00F S001 119.9(2) . . ?
C00H C00F S001 118.8(2) . . ?
C00H C00F C00G 121.3(3) . . ?
C00F C00G H00G 120.6 . . ?
C00J C00G C00F 118.7(3) . . ?
C00J C00G H00G 120.6 . . ?
C00F C00H H00H 120.3 . . ?
C00N C00H C00F 119.5(3) . . ?
C00N C00H H00H 120.3 . . ?
C00C C00I C00K 106.8(2) . . ?
C00W C00I C00C 118.9(3) . . ?
C00W C00I C00K 134.2(3) . . ?
C00B C00J H00J 119.3 . . ?
C00G C00J C00B 121.4(3) . . ?
C00G C00J H00J 119.3 . . ?
C00A C00K C00I 107.1(2) . . ?
C00Z C00K C00A 118.9(3) . . ?
C00Z C00K C00I 133.9(3) . . ?
C00D C00L H00L 119.8 . . ?
C00Q C00L C00D 120.5(3) . . ?
C00Q C00L H00L 119.8 . . ?
C00E C00M H00M 120.0 . . ?
C00S C00M C00E 120.1(3) . . ?
C00S C00M H00M 120.0 . . ?
C00B C00N H00N 119.6 . . ?
C00H C00N C00B 120.7(3) . . ?
C00H C00N H00N 119.6 . . ?
C00C C00O H00O 121.5 . . ?
C012 C00O C00C 117.0(3) . . ?
C012 C00O H00O 121.5 . . ?
C00E C00P H00P 120.3 . . ?
C00E C00P C00T 119.4(3) . . ?
C00T C00P H00P 120.3 . . ?
C00L C00Q H00Q 119.9 . . ?
C00L C00Q C00Y 120.1(3) . . ?
C00Y C00Q H00Q 119.9 . . ?
C00A C00R H00R 121.5 . . ?
C00V C00R C00A 117.0(3) . . ?
C00V C00R H00R 121.5 . . ?
O006 C00S C00M 124.4(3) . . ?
O006 C00S C010 115.3(3) . . ?
C00M C00S C010 120.2(3) . . ?
O005 C00T C00P 124.3(3) . . ?
O005 C00T C010 115.0(3) . . ?
C010 C00T C00P 120.7(3) . . ?
C009 C00U H00U 119.4 . . ?
C009 C00U C00Y 121.3(3) . . ?
C00Y C00U H00U 119.4 . . ?
C00R C00V H00V 119.4 . . ?
C00R C00V C011 121.2(3) . . ?
C011 C00V H00V 119.4 . . ?
C00I C00W H00W 120.4 . . ?
C00X C00W C00I 119.2(3) . . ?
C00X C00W H00W 120.4 . . ?
C00W C00X H00X 119.6 . . ?
C00W C00X C012 120.9(3) . . ?
C012 C00X H00X 119.6 . . ?
C00Q C00Y C00U 119.6(3) . . ?
C00Q C00Y H00Y 120.2 . . ?
C00U C00Y H00Y 120.2 . . ?
C00K C00Z H00Z 120.5 . . ?
C011 C00Z C00K 118.9(3) . . ?
C011 C00Z H00Z 120.5 . . ?
O007 C010 C00S 118.5(3) . . ?
O007 C010 C00T 121.8(3) . . ?
C00T C010 C00S 119.4(3) . . ?
C00V C011 H011 119.3 . . ?
C00Z C011 C00V 121.3(3) . . ?
C00Z C011 H011 119.3 . . ?
C00O C012 C00X 121.6(3) . . ?
C00O C012 H012 119.2 . . ?
C00X C012 H012 119.2 . . ?
O005 C013 H01A 109.5 . . ?
O005 C013 H01B 109.5 . . ?
O005 C013 H01C 109.5 . . ?
H01A C013 H01B 109.5 . . ?
H01A C013 H01C 109.5 . . ?
H01B C013 H01C 109.5 . . ?
O006 C014 H01D 109.5 . . ?
O006 C014 H01E 109.5 . . ?
O006 C014 H01F 109.5 . . ?
H01D C014 H01E 109.5 . . ?
H01D C014 H01F 109.5 . . ?
H01E C014 H01F 109.5 . . ?
O007 C015 H01G 109.5 . . ?
O007 C015 H01H 109.5 . . ?
O007 C015 H01I 109.5 . . ?
H01G C015 H01H 109.5 . . ?
H01G C015 H01I 109.5 . . ?
H01H C015 H01I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S001 C00D C00L C00Q 176.0(2) . . . . ?
S001 C00F C00G C00J 176.9(2) . . . . ?
S001 C00F C00H C00N -177.0(2) . . . . ?
O003 S001 C00D C009 -34.2(3) . . . . ?
O003 S001 C00D C00L 149.2(2) . . . . ?
O003 S001 C00F C00G -150.5(2) . . . . ?
O003 S001 C00F C00H 27.6(3) . . . . ?
O004 S001 C00D C009 -164.7(2) . . . . ?
O004 S001 C00D C00L 18.7(2) . . . . ?
O004 S001 C00F C00G -21.0(3) . . . . ?
O004 S001 C00F C00H 157.2(2) . . . . ?
O005 C00T C010 O007 4.1(4) . . . . ?
O005 C00T C010 C00S 178.1(3) . . . . ?
O006 C00S C010 O007 -1.0(4) . . . . ?
O006 C00S C010 C00T -175.2(3) . . . . ?
N008 C009 C00D S001 6.5(4) . . . . ?
N008 C009 C00D C00L -177.0(2) . . . . ?
N008 C009 C00U C00Y 177.8(3) . . . . ?
N008 C00A C00K C00I 1.3(3) . . . . ?
N008 C00A C00K C00Z 179.6(3) . . . . ?
N008 C00A C00R C00V 178.5(3) . . . . ?
N008 C00C C00I C00K -3.0(3) . . . . ?
N008 C00C C00I C00W 179.1(2) . . . . ?
N008 C00C C00O C012 179.5(3) . . . . ?
C009 N008 C00A C00K -154.0(2) . . . . ?
C009 N008 C00A C00R 27.7(4) . . . . ?
C009 N008 C00C C00I 155.0(2) . . . . ?
C009 N008 C00C C00O -24.3(4) . . . . ?
C009 C00D C00L C00Q -0.8(4) . . . . ?
C009 C00U C00Y C00Q -0.6(4) . . . . ?
C00A N008 C009 C00D -123.9(3) . . . . ?
C00A N008 C009 C00U 57.4(4) . . . . ?
C00A N008 C00C C00I 3.8(3) . . . . ?
C00A N008 C00C C00O -175.4(3) . . . . ?
C00A C00K C00Z C011 1.7(4) . . . . ?
C00A C00R C00V C011 1.4(4) . . . . ?
C00B C00E C00M C00S -179.0(2) . . . . ?
C00B C00E C00P C00T 179.5(2) . . . . ?
C00C N008 C009 C00D 89.4(3) . . . . ?
C00C N008 C009 C00U -89.2(3) . . . . ?
C00C N008 C00A C00K -3.2(3) . . . . ?
C00C N008 C00A C00R 178.5(3) . . . . ?
C00C C00I C00K C00A 1.0(3) . . . . ?
C00C C00I C00K C00Z -176.8(3) . . . . ?
C00C C00I C00W C00X 1.5(4) . . . . ?
C00C C00O C012 C00X 0.8(5) . . . . ?
C00D S001 C00F C00G 92.6(2) . . . . ?
C00D S001 C00F C00H -89.3(2) . . . . ?
C00D C009 C00U C00Y -0.9(4) . . . . ?
C00D C00L C00Q C00Y -0.7(4) . . . . ?
C00E C00B C00J C00G -178.7(3) . . . . ?
C00E C00B C00N C00H 178.6(3) . . . . ?
C00E C00M C00S O006 176.1(3) . . . . ?
C00E C00M C00S C010 -1.6(4) . . . . ?
C00E C00P C00T O005 -179.8(3) . . . . ?
C00E C00P C00T C010 0.3(4) . . . . ?
C00F S001 C00D C009 81.4(2) . . . . ?
C00F S001 C00D C00L -95.2(2) . . . . ?
C00F C00G C00J C00B 0.1(4) . . . . ?
C00F C00H C00N C00B 0.0(5) . . . . ?
C00G C00F C00H C00N 1.1(4) . . . . ?
C00H C00F C00G C00J -1.1(4) . . . . ?
C00I C00C C00O C012 0.3(4) . . . . ?
C00I C00K C00Z C011 179.4(3) . . . . ?
C00I C00W C00X C012 -0.4(5) . . . . ?
C00J C00B C00E C00M 146.5(3) . . . . ?
C00J C00B C00E C00P -32.3(4) . . . . ?
C00J C00B C00N C00H -0.9(4) . . . . ?
C00K C00A C00R C00V 0.4(4) . . . . ?
C00K C00I C00W C00X -175.6(3) . . . . ?
C00K C00Z C011 C00V 0.0(5) . . . . ?
C00L C00Q C00Y C00U 1.3(5) . . . . ?
C00M C00E C00P C00T 0.8(4) . . . . ?
C00M C00S C010 O007 176.8(3) . . . . ?
C00M C00S C010 C00T 2.6(5) . . . . ?
C00N C00B C00E C00M -33.0(4) . . . . ?
C00N C00B C00E C00P 148.2(3) . . . . ?
C00N C00B C00J C00G 0.9(4) . . . . ?
C00O C00C C00I C00K 176.3(3) . . . . ?
C00O C00C C00I C00W -1.5(4) . . . . ?
C00P C00E C00M C00S -0.1(4) . . . . ?
C00P C00T C010 O007 -176.0(3) . . . . ?
C00P C00T C010 C00S -2.0(4) . . . . ?
C00R C00A C00K C00I 179.8(3) . . . . ?
C00R C00A C00K C00Z -2.0(4) . . . . ?
C00R C00V C011 C00Z -1.7(5) . . . . ?
C00U C009 C00D S001 -174.9(2) . . . . ?
C00U C009 C00D C00L 1.6(4) . . . . ?
C00W C00I C00K C00A 178.4(3) . . . . ?
C00W C00I C00K C00Z 0.6(6) . . . . ?
C00W C00X C012 C00O -0.8(5) . . . . ?
C013 O005 C00T C00P 19.6(5) . . . . ?
C013 O005 C00T C010 -160.5(3) . . . . ?
C014 O006 C00S C00M 6.6(5) . . . . ?
C014 O006 C00S C010 -175.6(3) . . . . ?
C015 O007 C010 C00S 116.2(4) . . . . ?
C015 O007 C010 C00T -69.8(4) . . . . ?

_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 2.728
_oxdiff_exptl_absorpt_empirical_full_min 0.500
####################################################################### 
# 
# 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_17063008
_database_code_depnum_ccdc_archive 'CCDC 1970406'
loop_
_audit_author_name
_audit_author_address
'zhan yang'
;School of chemistry, Sun Yat Sen University
China
;
_audit_update_record             
;
2019-12-06 deposited with the CCDC.	2020-05-05 downloaded from the CCDC.
;
_audit_creation_date             2017-06-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        4CzOC3
_chemical_formula_moiety         'C33 H27 N O5 S'
_chemical_formula_sum            'C33 H27 N O5 S'
_chemical_formula_weight         549.61
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHONS
_chemical_oxdiff_usercomment     Smono-2-Ph3OC
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5285(3)
_cell_length_b                   12.2007(2)
_cell_length_c                   19.9045(5)
_cell_angle_alpha                84.617(2)
_cell_angle_beta                 75.809(2)
_cell_angle_gamma                88.187(2)
_cell_volume                     2702.17(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10829
_cell_measurement_temperature    278(7)
_cell_measurement_theta_max      74.3690
_cell_measurement_theta_min      3.6000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.428
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (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    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19967
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.691
_diffrn_reflns_theta_min         3.639
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      278(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  33.00   1.00    1.00    --  -38.50  37.00   0.00   83
  2  ω     27.00  89.00   1.00    1.00    --   43.56-125.00  90.00   62
  3  ω     44.00 109.00   1.00    2.12    --  107.38 -94.00  30.00   65
  4  ω     82.00 108.00   1.00    2.12    --  107.38 -94.00 -60.00   26
  5  ω     96.00 121.00   1.00    2.12    --  107.38-125.00-120.00   25
  6  ω     50.00 130.00   1.00    2.12    --  107.38 -45.00-120.00   80
  7  ω    103.00 176.00   1.00    2.12    --  107.38  30.00-120.00   73
  8  ω     94.00 154.00   1.00    2.12    --  107.38 125.00 -60.00   60
  9  ω     95.00 174.00   1.00    2.12    --  107.38 125.00 -30.00   79
 10  ω     82.00 159.00   1.00    2.12    --  107.38  61.00  30.00   77
 11  ω     76.00 162.00   1.00    2.12    --  107.38  15.00 -30.00   86
 12  ω     48.00 124.00   1.00    2.12    --  107.38 -45.00   0.00   76
 13  ω     38.00 118.00   1.00    2.12    --  107.38-125.00-180.00   80
 14  ω     29.00  98.00   1.00    2.12    --  107.38 -94.00 -90.00   69
 15  ω    -90.00 -44.00   1.00    1.00    --  -38.50 125.00-180.00   46
 16  ω   -114.00  -6.00   1.00    1.00    --  -38.50 -19.00-180.00  108
 17  ω   -104.00 -70.00   1.00    1.00    --  -38.50-148.00  25.00   34
;
_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      -0.1151977000
_diffrn_orient_matrix_UB_12      -0.0409955000
_diffrn_orient_matrix_UB_13      0.0526448000
_diffrn_orient_matrix_UB_21      0.0608692000
_diffrn_orient_matrix_UB_22      0.0083564000
_diffrn_orient_matrix_UB_23      0.0601085000
_diffrn_orient_matrix_UB_31      -0.0449980000
_diffrn_orient_matrix_UB_32      0.1197337000
_diffrn_orient_matrix_UB_33      0.0062899000
_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                9147
_reflns_number_total             10734
_reflns_odcompleteness_completeness 99.93
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (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         0.247
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.00050(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     728
_refine_ls_number_reflns         10734
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.115
_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)+(0.0459P)²+0.7833P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1212
_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:
 C00G(H00G), C00M(H00M), C00T(H00T), C00U(H00U), C00Y(H00Y), C00Z(H00Z),
 C013(H013), C016(H016), C017(H017), C018(H018), C01C(H01C), C01E(H01E),
 C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K),
 C01L(H01L), C01M(H01M), C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R),
 C01S(H01S), C01T(H01T), C01V(H01X), C01W(H01W), C01X(H01Y), C01Y(H01),
 C01Z(H01Z), C020(H020), C021(H021), C023(H023), C026(H026), C027(H027)
2.b Idealised Me refined as rotating group:
 C01N(H01A,H01B,H01D), C01U(H01N,H01U,H01V), C022(H02A,H02B,H02C), C024(H02J,
 H02K,H02L), C025(H02D,H02E,H02F), C028(H02G,H02H,H02I)
;
_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
S001 S -0.24698(4) 0.75943(4) 0.69889(2) 0.03913(12) Uani 1 1 d . . . . .
S002 S 0.75266(4) 1.10938(4) 0.31417(3) 0.04227(12) Uani 1 1 d . . . . .
O003 O 0.64338(13) 1.14578(12) 0.35854(8) 0.0510(3) Uani 1 1 d . . . . .
O004 O 0.31476(12) 0.95178(12) 0.40723(8) 0.0498(3) Uani 1 1 d . . . . .
O005 O 0.30419(13) 0.80457(12) 0.31934(9) 0.0544(4) Uani 1 1 d . . . . .
O006 O -0.14312(13) 0.82168(11) 0.66331(8) 0.0514(3) Uani 1 1 d . . . . .
O007 O 0.25104(13) 0.47883(12) 0.64601(8) 0.0545(4) Uani 1 1 d . . . . .
O008 O -0.35385(14) 0.81823(12) 0.72967(9) 0.0548(4) Uani 1 1 d . . . . .
O009 O 0.84935(14) 1.18594(13) 0.29134(9) 0.0596(4) Uani 1 1 d . . . . .
O00A O 0.23366(13) 0.65745(12) 0.56251(8) 0.0548(4) Uani 1 1 d . . . . .
O00B O 0.51405(15) 0.68840(13) 0.25654(8) 0.0579(4) Uani 1 1 d . . . . .
O00C O 0.06069(15) 0.36212(12) 0.71351(9) 0.0593(4) Uani 1 1 d . . . . .
N00D N 0.65864(14) 0.96695(13) 0.05527(8) 0.0401(3) Uani 1 1 d . . . . .
N00E N -0.13792(14) 0.48176(13) 0.93788(9) 0.0423(4) Uani 1 1 d . . . . .
C00F C 0.14033(17) 0.51207(15) 0.63732(10) 0.0404(4) Uani 1 1 d . . . . .
C00G C 0.58496(16) 1.03603(15) 0.16925(10) 0.0403(4) Uani 1 1 d . . . . .
H00G H 0.5077 1.0392 0.1627 0.048 Uiso 1 1 calc R . . . .
C00H C 0.63227(17) 0.86777(15) 0.35911(10) 0.0405(4) Uani 1 1 d . . . . .
C00I C -0.08218(17) 0.57464(16) 0.61557(10) 0.0420(4) Uani 1 1 d . . . . .
C00J C 0.12906(17) 0.60521(15) 0.59338(10) 0.0402(4) Uani 1 1 d . . . . .
C00K C -0.16185(17) 0.54671(15) 0.88022(10) 0.0389(4) Uani 1 1 d . . . . .
C00L C -0.04064(18) 0.40878(15) 0.93588(11) 0.0422(4) Uani 1 1 d . . . . .
C00M C -0.07273(16) 0.60996(16) 0.83469(10) 0.0412(4) Uani 1 1 d . . . . .
H00M H 0.0033 0.6109 0.8429 0.049 Uiso 1 1 calc R . . . .
C00N C 0.57517(17) 0.88852(15) 0.05084(10) 0.0405(4) Uani 1 1 d . . . . .
C00O C 0.67893(16) 1.00073(15) 0.11756(10) 0.0381(4) Uani 1 1 d . . . . .
C00P C 0.42030(17) 0.90159(15) 0.37900(10) 0.0405(4) Uani 1 1 d . . . . .
C00Q C -0.21064(16) 0.67219(14) 0.76674(10) 0.0359(4) Uani 1 1 d . . . . .
C00R C 0.73209(17) 0.99199(16) -0.01118(10) 0.0416(4) Uani 1 1 d . . . . .
C00S C -0.21519(17) 0.46769(16) 1.00416(10) 0.0420(4) Uani 1 1 d . . . . .
C00T C 0.01749(18) 0.63741(16) 0.58298(10) 0.0426(4) Uani 1 1 d . . . . .
H00T H 0.0098 0.7006 0.5544 0.051 Uiso 1 1 calc R . . . .
C00U C 0.62400(18) 0.78740(16) 0.31598(10) 0.0435(4) Uani 1 1 d . . . . .
H00U H 0.6920 0.7481 0.2956 0.052 Uiso 1 1 calc R . . . .
C00V C 0.41293(17) 0.82322(16) 0.33308(10) 0.0420(4) Uani 1 1 d . . . . .
C00W C -0.28515(17) 0.67430(15) 0.63935(10) 0.0401(4) Uani 1 1 d . . . . .
C00X C 0.72112(16) 1.06401(15) 0.23895(10) 0.0387(4) Uani 1 1 d . . . . .
C00Y C 0.52942(17) 0.92357(16) 0.39194(10) 0.0417(4) Uani 1 1 d . . . . .
H00Y H 0.5343 0.9755 0.4225 0.050 Uiso 1 1 calc R . . . .
C00Z C -0.09614(16) 0.67156(15) 0.77729(10) 0.0398(4) Uani 1 1 d . . . . .
H00Z H -0.0357 0.7120 0.7462 0.048 Uiso 1 1 calc R . . . .
C010 C 0.51438(18) 0.76507(15) 0.30296(10) 0.0433(4) Uani 1 1 d . . . . .
C011 C 0.04008(18) 0.45043(15) 0.67038(10) 0.0427(4) Uani 1 1 d . . . . .
C012 C 0.75071(17) 0.88983(17) 0.37272(10) 0.0428(4) Uani 1 1 d . . . . .
C013 C 0.60571(16) 1.06649(15) 0.23052(10) 0.0403(4) Uani 1 1 d . . . . .
H013 H 0.5425 1.0884 0.2657 0.048 Uiso 1 1 calc R . . . .
C014 C -0.05728(19) 0.34797(15) 1.00109(11) 0.0446(4) Uani 1 1 d . . . . .
C015 C 0.81060(16) 0.99104(17) 0.35579(10) 0.0425(4) Uani 1 1 d . . . . .
C016 C 0.79509(17) 0.99812(18) 0.12683(11) 0.0458(4) Uani 1 1 d . . . . .
H016 H 0.8582 0.9742 0.0924 0.055 Uiso 1 1 calc R . . . .
C017 C -0.30076(16) 0.61066(16) 0.81237(11) 0.0426(4) Uani 1 1 d . . . . .
H017 H -0.3776 0.6124 0.8052 0.051 Uiso 1 1 calc R . . . .
C018 C -0.07093(18) 0.48034(17) 0.65859(11) 0.0467(4) Uani 1 1 d . . . . .
H018 H -0.1376 0.4374 0.6794 0.056 Uiso 1 1 calc R . . . .
C019 C -0.20251(18) 0.60263(17) 0.60242(10) 0.0447(4) Uani 1 1 d . . . . .
C01A C -0.16876(19) 0.38402(16) 1.04397(11) 0.0458(4) Uani 1 1 d . . . . .
C01B C 0.69567(19) 0.92999(17) -0.05805(10) 0.0461(4) Uani 1 1 d . . . . .
C01C C -0.27625(17) 0.54702(16) 0.86829(11) 0.0445(4) Uani 1 1 d . . . . .
H01C H -0.3360 0.5042 0.8981 0.053 Uiso 1 1 calc R . . . .
C01D C 0.59495(19) 0.86556(16) -0.01910(11) 0.0454(4) Uani 1 1 d . . . . .
C01E C 0.4886(2) 0.83428(18) 0.10332(13) 0.0534(5) Uani 1 1 d . . . . .
H01E H 0.4790 0.8470 0.1497 0.064 Uiso 1 1 calc R . . . .
C01F C 0.81623(17) 1.03100(18) 0.18699(11) 0.0462(4) Uani 1 1 d . . . . .
H01F H 0.8938 1.0311 0.1928 0.055 Uiso 1 1 calc R . . . .
C01G C -0.31884(18) 0.52557(19) 1.03224(12) 0.0508(5) Uani 1 1 d . . . . .
H01G H -0.3468 0.5833 1.0064 0.061 Uiso 1 1 calc R . . . .
C01H C 0.82551(19) 1.06649(19) -0.03292(12) 0.0530(5) Uani 1 1 d . . . . .
H01H H 0.8464 1.1102 -0.0020 0.064 Uiso 1 1 calc R . . . .
C01I C -0.39871(19) 0.68985(18) 0.62760(12) 0.0502(5) Uani 1 1 d . . . . .
H01I H -0.4533 0.7365 0.6539 0.060 Uiso 1 1 calc R . . . .
C01J C 0.8074(2) 0.8037(2) 0.40356(12) 0.0564(5) Uani 1 1 d . . . . .
H01J H 0.7706 0.7354 0.4144 0.068 Uiso 1 1 calc R . . . .
C01K C 0.0577(2) 0.39107(18) 0.88138(12) 0.0523(5) Uani 1 1 d . . . . .
H01K H 0.0665 0.4297 0.8379 0.063 Uiso 1 1 calc R . . . .
C01L C 0.92107(18) 1.0045(2) 0.37018(12) 0.0540(5) Uani 1 1 d . . . . .
H01L H 0.9599 1.0718 0.3582 0.065 Uiso 1 1 calc R . . . .
C01M C 0.0298(2) 0.27074(17) 1.01224(14) 0.0571(6) Uani 1 1 d . . . . .
H01M H 0.0209 0.2301 1.0551 0.069 Uiso 1 1 calc R . . . .
C01N C 0.2669(2) 0.8912(2) 0.27574(12) 0.0569(5) Uani 1 1 d . . . . .
H01A H 0.2908 0.8739 0.2282 0.085 Uiso 1 1 calc GR . . . .
H01B H 0.3034 0.9588 0.2804 0.085 Uiso 1 1 calc GR . . . .
H01D H 0.1814 0.8991 0.2893 0.085 Uiso 1 1 calc GR . . . .
C01O C -0.2323(2) 0.3532(2) 1.11203(12) 0.0595(6) Uani 1 1 d . . . . .
H01O H -0.2041 0.2966 1.1387 0.071 Uiso 1 1 calc R . . . .
C01P C 0.1287(2) 0.25581(19) 0.95883(15) 0.0645(6) Uani 1 1 d . . . . .
H01P H 0.1878 0.2057 0.9662 0.077 Uiso 1 1 calc R . . . .
C01Q C 0.7600(2) 0.9384(2) -0.12777(12) 0.0635(6) Uani 1 1 d . . . . .
H01Q H 0.7386 0.8968 -0.1596 0.076 Uiso 1 1 calc R . . . .
C01R C 0.9733(2) 0.9176(3) 0.40235(13) 0.0658(7) Uani 1 1 d . . . . .
H01R H 1.0463 0.9269 0.4130 0.079 Uiso 1 1 calc R . . . .
C01S C -0.3789(2) 0.4940(2) 1.10026(13) 0.0632(6) Uani 1 1 d . . . . .
H01S H -0.4486 0.5311 1.1204 0.076 Uiso 1 1 calc R . . . .
C01T C 0.5216(2) 0.79027(18) -0.03678(14) 0.0602(6) Uani 1 1 d . . . . .
H01T H 0.5327 0.7746 -0.0828 0.072 Uiso 1 1 calc R . . . .
C01U C 0.3163(2) 1.0332(2) 0.45324(14) 0.0619(6) Uani 1 1 d . . . . .
H01N H 0.3732 1.0889 0.4304 0.093 Uiso 1 1 calc GR . . . .
H01U H 0.3387 0.9999 0.4939 0.093 Uiso 1 1 calc GR . . . .
H01V H 0.2382 1.0660 0.4666 0.093 Uiso 1 1 calc GR . . . .
C01V C 0.8860(2) 1.0730(3) -0.10214(13) 0.0694(7) Uani 1 1 d . . . . .
H01X H 0.9491 1.1219 -0.1180 0.083 Uiso 1 1 calc R . . . .
C01W C -0.3368(2) 0.4074(2) 1.13902(13) 0.0680(7) Uani 1 1 d . . . . .
H01W H -0.3804 0.3861 1.1840 0.082 Uiso 1 1 calc R . . . .
C01X C 0.4172(2) 0.7606(2) 0.08366(16) 0.0673(7) Uani 1 1 d . . . . .
H01Y H 0.3571 0.7242 0.1175 0.081 Uiso 1 1 calc R . . . .
C01Y C 0.9168(2) 0.8172(2) 0.41847(14) 0.0657(6) Uani 1 1 d . . . . .
H01 H 0.9524 0.7585 0.4394 0.079 Uiso 1 1 calc R . . . .
C01Z C 0.1419(2) 0.3141(2) 0.89413(15) 0.0619(6) Uani 1 1 d . . . . .
H01Z H 0.2089 0.3011 0.8587 0.074 Uiso 1 1 calc R . . . .
C020 C -0.4305(2) 0.6359(2) 0.57679(14) 0.0634(6) Uani 1 1 d . . . . .
H020 H -0.5061 0.6465 0.5684 0.076 Uiso 1 1 calc R . . . .
C021 C -0.2379(2) 0.5491(2) 0.55190(13) 0.0646(6) Uani 1 1 d . . . . .
H021 H -0.1850 0.5003 0.5264 0.078 Uiso 1 1 calc R . . . .
C022 C 0.2844(2) 0.5278(2) 0.70038(15) 0.0687(7) Uani 1 1 d . . . . .
H02A H 0.2837 0.6064 0.6913 0.103 Uiso 1 1 calc GR . . . .
H02B H 0.3633 0.5032 0.7028 0.103 Uiso 1 1 calc GR . . . .
H02C H 0.2287 0.5068 0.7438 0.103 Uiso 1 1 calc GR . . . .
C023 C 0.4331(3) 0.7397(2) 0.01416(17) 0.0714(8) Uani 1 1 d . . . . .
H023 H 0.3828 0.6906 0.0024 0.086 Uiso 1 1 calc R . . . .
C024 C 0.4246(3) 0.6063(2) 0.27548(17) 0.0733(8) Uani 1 1 d . . . . .
H02J H 0.4548 0.5403 0.2543 0.110 Uiso 1 1 calc GR . . . .
H02K H 0.3553 0.6320 0.2598 0.110 Uiso 1 1 calc GR . . . .
H02L H 0.4032 0.5912 0.3252 0.110 Uiso 1 1 calc GR . . . .
C025 C 0.2306(2) 0.7513(2) 0.51552(14) 0.0676(7) Uani 1 1 d . . . . .
H02D H 0.2036 0.7306 0.4766 0.101 Uiso 1 1 calc GR . . . .
H02E H 0.3094 0.7818 0.4995 0.101 Uiso 1 1 calc GR . . . .
H02F H 0.1767 0.8053 0.5386 0.101 Uiso 1 1 calc GR . . . .
C026 C -0.3495(3) 0.5665(3) 0.53878(14) 0.0732(7) Uani 1 1 d . . . . .
H026 H -0.3699 0.5311 0.5040 0.088 Uiso 1 1 calc R . . . .
C027 C 0.8549(2) 1.0086(3) -0.14853(13) 0.0747(8) Uani 1 1 d . . . . .
H027 H 0.8992 1.0131 -0.1945 0.090 Uiso 1 1 calc R . . . .
C028 C -0.0369(3) 0.2922(2) 0.74489(16) 0.0822(9) Uani 1 1 d . . . . .
H02G H -0.0723 0.2691 0.7097 0.123 Uiso 1 1 calc GR . . . .
H02H H -0.0955 0.3313 0.7772 0.123 Uiso 1 1 calc GR . . . .
H02I H -0.0093 0.2288 0.7691 0.123 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
S001 O006 1.4327(15) . ?
S001 O008 1.4368(15) . ?
S001 C00Q 1.7640(19) . ?
S001 C00W 1.7868(19) . ?
S002 O003 1.4343(15) . ?
S002 O009 1.4350(15) . ?
S002 C00X 1.7651(19) . ?
S002 C015 1.790(2) . ?
O004 C00P 1.361(2) . ?
O004 C01U 1.416(3) . ?
O005 C00V 1.377(2) . ?
O005 C01N 1.427(3) . ?
O007 C00F 1.373(2) . ?
O007 C022 1.420(3) . ?
O00A C00J 1.360(2) . ?
O00A C025 1.414(3) . ?
O00B C010 1.376(2) . ?
O00B C024 1.418(3) . ?
O00C C011 1.366(2) . ?
O00C C028 1.414(3) . ?
N00D C00N 1.402(2) . ?
N00D C00O 1.416(2) . ?
N00D C00R 1.397(2) . ?
N00E C00K 1.411(2) . ?
N00E C00L 1.405(2) . ?
N00E C00S 1.398(3) . ?
C00F C00J 1.390(3) . ?
C00F C011 1.387(3) . ?
C00G H00G 0.9300 . ?
C00G C00O 1.387(3) . ?
C00G C013 1.384(3) . ?
C00H C00U 1.383(3) . ?
C00H C00Y 1.396(3) . ?
C00H C012 1.493(3) . ?
C00I C00T 1.387(3) . ?
C00I C018 1.391(3) . ?
C00I C019 1.497(3) . ?
C00J C00T 1.391(3) . ?
C00K C00M 1.391(3) . ?
C00K C01C 1.396(3) . ?
C00L C014 1.407(3) . ?
C00L C01K 1.391(3) . ?
C00M H00M 0.9300 . ?
C00M C00Z 1.386(3) . ?
C00N C01D 1.408(3) . ?
C00N C01E 1.388(3) . ?
C00O C016 1.395(3) . ?
C00P C00V 1.401(3) . ?
C00P C00Y 1.383(3) . ?
C00Q C00Z 1.386(2) . ?
C00Q C017 1.388(3) . ?
C00R C01B 1.401(3) . ?
C00R C01H 1.390(3) . ?
C00S C01A 1.406(3) . ?
C00S C01G 1.390(3) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00U C010 1.391(3) . ?
C00V C010 1.384(3) . ?
C00W C019 1.392(3) . ?
C00W C01I 1.389(3) . ?
C00X C013 1.380(3) . ?
C00X C01F 1.389(3) . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C011 C018 1.388(3) . ?
C012 C015 1.406(3) . ?
C012 C01J 1.392(3) . ?
C013 H013 0.9300 . ?
C014 C01A 1.439(3) . ?
C014 C01M 1.398(3) . ?
C015 C01L 1.390(3) . ?
C016 H016 0.9300 . ?
C016 C01F 1.376(3) . ?
C017 H017 0.9300 . ?
C017 C01C 1.378(3) . ?
C018 H018 0.9300 . ?
C019 C021 1.395(3) . ?
C01A C01O 1.396(3) . ?
C01B C01D 1.439(3) . ?
C01B C01Q 1.400(3) . ?
C01C H01C 0.9300 . ?
C01D C01T 1.393(3) . ?
C01E H01E 0.9300 . ?
C01E C01X 1.382(3) . ?
C01F H01F 0.9300 . ?
C01G H01G 0.9300 . ?
C01G C01S 1.386(3) . ?
C01H H01H 0.9300 . ?
C01H C01V 1.379(3) . ?
C01I H01I 0.9300 . ?
C01I C020 1.383(3) . ?
C01J H01J 0.9300 . ?
C01J C01Y 1.383(3) . ?
C01K H01K 0.9300 . ?
C01K C01Z 1.381(3) . ?
C01L H01L 0.9300 . ?
C01L C01R 1.386(4) . ?
C01M H01M 0.9300 . ?
C01M C01P 1.376(4) . ?
C01N H01A 0.9600 . ?
C01N H01B 0.9600 . ?
C01N H01D 0.9600 . ?
C01O H01O 0.9300 . ?
C01O C01W 1.370(4) . ?
C01P H01P 0.9300 . ?
C01P C01Z 1.388(4) . ?
C01Q H01Q 0.9300 . ?
C01Q C027 1.368(4) . ?
C01R H01R 0.9300 . ?
C01R C01Y 1.378(4) . ?
C01S H01S 0.9300 . ?
C01S C01W 1.395(4) . ?
C01T H01T 0.9300 . ?
C01T C023 1.365(4) . ?
C01U H01N 0.9600 . ?
C01U H01U 0.9600 . ?
C01U H01V 0.9600 . ?
C01V H01X 0.9300 . ?
C01V C027 1.383(4) . ?
C01W H01W 0.9300 . ?
C01X H01Y 0.9300 . ?
C01X C023 1.397(4) . ?
C01Y H01 0.9300 . ?
C01Z H01Z 0.9300 . ?
C020 H020 0.9300 . ?
C020 C026 1.373(4) . ?
C021 H021 0.9300 . ?
C021 C026 1.380(4) . ?
C022 H02A 0.9600 . ?
C022 H02B 0.9600 . ?
C022 H02C 0.9600 . ?
C023 H023 0.9300 . ?
C024 H02J 0.9600 . ?
C024 H02K 0.9600 . ?
C024 H02L 0.9600 . ?
C025 H02D 0.9600 . ?
C025 H02E 0.9600 . ?
C025 H02F 0.9600 . ?
C026 H026 0.9300 . ?
C027 H027 0.9300 . ?
C028 H02G 0.9600 . ?
C028 H02H 0.9600 . ?
C028 H02I 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
O006 S001 O008 118.33(9) . . ?
O006 S001 C00Q 108.52(9) . . ?
O006 S001 C00W 108.52(9) . . ?
O008 S001 C00Q 106.42(9) . . ?
O008 S001 C00W 106.90(9) . . ?
C00Q S001 C00W 107.71(8) . . ?
O003 S002 O009 118.19(9) . . ?
O003 S002 C00X 108.85(9) . . ?
O003 S002 C015 110.06(9) . . ?
O009 S002 C00X 107.19(9) . . ?
O009 S002 C015 106.41(10) . . ?
C00X S002 C015 105.39(9) . . ?
C00P O004 C01U 117.72(17) . . ?
C00V O005 C01N 113.51(15) . . ?
C00F O007 C022 113.54(17) . . ?
C00J O00A C025 118.29(18) . . ?
C010 O00B C024 117.79(19) . . ?
C011 O00C C028 117.4(2) . . ?
C00N N00D C00O 125.78(16) . . ?
C00R N00D C00N 108.31(16) . . ?
C00R N00D C00O 125.08(16) . . ?
C00L N00E C00K 125.57(17) . . ?
C00S N00E C00K 125.55(16) . . ?
C00S N00E C00L 108.33(16) . . ?
O007 C00F C00J 120.12(17) . . ?
O007 C00F C011 120.00(17) . . ?
C011 C00F C00J 119.85(18) . . ?
C00O C00G H00G 119.9 . . ?
C013 C00G H00G 119.9 . . ?
C013 C00G C00O 120.26(17) . . ?
C00U C00H C00Y 119.88(18) . . ?
C00U C00H C012 119.30(17) . . ?
C00Y C00H C012 120.75(17) . . ?
C00T C00I C018 120.32(18) . . ?
C00T C00I C019 121.22(18) . . ?
C018 C00I C019 118.36(18) . . ?
O00A C00J C00F 114.65(17) . . ?
O00A C00J C00T 125.07(18) . . ?
C00F C00J C00T 120.26(17) . . ?
C00M C00K N00E 120.91(17) . . ?
C00M C00K C01C 119.41(17) . . ?
C01C C00K N00E 119.67(17) . . ?
N00E C00L C014 108.47(18) . . ?
C01K C00L N00E 129.76(19) . . ?
C01K C00L C014 121.75(19) . . ?
C00K C00M H00M 119.7 . . ?
C00Z C00M C00K 120.60(17) . . ?
C00Z C00M H00M 119.7 . . ?
N00D C00N C01D 108.43(17) . . ?
C01E C00N N00D 129.55(19) . . ?
C01E C00N C01D 121.96(19) . . ?
C00G C00O N00D 120.88(17) . . ?
C00G C00O C016 119.81(17) . . ?
C016 C00O N00D 119.31(16) . . ?
O004 C00P C00V 114.87(17) . . ?
O004 C00P C00Y 125.08(18) . . ?
C00Y C00P C00V 120.05(18) . . ?
C00Z C00Q S001 120.38(14) . . ?
C00Z C00Q C017 120.66(17) . . ?
C017 C00Q S001 118.78(14) . . ?
N00D C00R C01B 108.86(17) . . ?
C01H C00R N00D 129.39(19) . . ?
C01H C00R C01B 121.73(19) . . ?
N00E C00S C01A 108.71(17) . . ?
C01G C00S N00E 129.53(19) . . ?
C01G C00S C01A 121.69(19) . . ?
C00I C00T C00J 119.57(18) . . ?
C00I C00T H00T 120.2 . . ?
C00J C00T H00T 120.2 . . ?
C00H C00U H00U 119.9 . . ?
C00H C00U C010 120.23(18) . . ?
C010 C00U H00U 119.9 . . ?
O005 C00V C00P 119.27(18) . . ?
O005 C00V C010 121.09(18) . . ?
C010 C00V C00P 119.64(17) . . ?
C019 C00W S001 121.85(15) . . ?
C01I C00W S001 116.40(16) . . ?
C01I C00W C019 121.55(19) . . ?
C013 C00X S002 120.84(14) . . ?
C013 C00X C01F 120.89(18) . . ?
C01F C00X S002 118.20(14) . . ?
C00H C00Y H00Y 120.0 . . ?
C00P C00Y C00H 119.95(18) . . ?
C00P C00Y H00Y 120.0 . . ?
C00M C00Z C00Q 119.25(17) . . ?
C00M C00Z H00Z 120.4 . . ?
C00Q C00Z H00Z 120.4 . . ?
O00B C010 C00U 117.03(18) . . ?
O00B C010 C00V 122.71(18) . . ?
C00V C010 C00U 120.16(18) . . ?
O00C C011 C00F 115.06(18) . . ?
O00C C011 C018 124.81(18) . . ?
C00F C011 C018 120.12(18) . . ?
C015 C012 C00H 124.83(18) . . ?
C01J C012 C00H 117.92(19) . . ?
C01J C012 C015 117.24(19) . . ?
C00G C013 H013 120.3 . . ?
C00X C013 C00G 119.36(17) . . ?
C00X C013 H013 120.3 . . ?
C00L C014 C01A 107.26(17) . . ?
C01M C014 C00L 119.1(2) . . ?
C01M C014 C01A 133.7(2) . . ?
C012 C015 S002 123.25(14) . . ?
C01L C015 S002 115.61(17) . . ?
C01L C015 C012 121.1(2) . . ?
C00O C016 H016 120.0 . . ?
C01F C016 C00O 119.97(18) . . ?
C01F C016 H016 120.0 . . ?
C00Q C017 H017 120.0 . . ?
C01C C017 C00Q 119.91(17) . . ?
C01C C017 H017 120.0 . . ?
C00I C018 H018 120.1 . . ?
C011 C018 C00I 119.82(18) . . ?
C011 C018 H018 120.1 . . ?
C00W C019 C00I 124.91(17) . . ?
C00W C019 C021 116.9(2) . . ?
C021 C019 C00I 118.08(19) . . ?
C00S C01A C014 107.20(18) . . ?
C01O C01A C00S 119.3(2) . . ?
C01O C01A C014 133.5(2) . . ?
C00R C01B C01D 107.21(17) . . ?
C01Q C01B C00R 118.9(2) . . ?
C01Q C01B C01D 133.8(2) . . ?
C00K C01C H01C 119.9 . . ?
C017 C01C C00K 120.14(17) . . ?
C017 C01C H01C 119.9 . . ?
C00N C01D C01B 107.16(17) . . ?
C01T C01D C00N 119.1(2) . . ?
C01T C01D C01B 133.7(2) . . ?
C00N C01E H01E 121.4 . . ?
C01X C01E C00N 117.1(2) . . ?
C01X C01E H01E 121.4 . . ?
C00X C01F H01F 120.2 . . ?
C016 C01F C00X 119.68(18) . . ?
C016 C01F H01F 120.2 . . ?
C00S C01G H01G 121.3 . . ?
C01S C01G C00S 117.5(2) . . ?
C01S C01G H01G 121.3 . . ?
C00R C01H H01H 121.3 . . ?
C01V C01H C00R 117.4(2) . . ?
C01V C01H H01H 121.3 . . ?
C00W C01I H01I 120.0 . . ?
C020 C01I C00W 119.9(2) . . ?
C020 C01I H01I 120.0 . . ?
C012 C01J H01J 119.1 . . ?
C01Y C01J C012 121.7(2) . . ?
C01Y C01J H01J 119.1 . . ?
C00L C01K H01K 121.2 . . ?
C01Z C01K C00L 117.6(2) . . ?
C01Z C01K H01K 121.2 . . ?
C015 C01L H01L 120.1 . . ?
C01R C01L C015 119.9(2) . . ?
C01R C01L H01L 120.1 . . ?
C014 C01M H01M 120.5 . . ?
C01P C01M C014 119.0(2) . . ?
C01P C01M H01M 120.5 . . ?
O005 C01N H01A 109.5 . . ?
O005 C01N H01B 109.5 . . ?
O005 C01N H01D 109.5 . . ?
H01A C01N H01B 109.5 . . ?
H01A C01N H01D 109.5 . . ?
H01B C01N H01D 109.5 . . ?
C01A C01O H01O 120.5 . . ?
C01W C01O C01A 119.1(2) . . ?
C01W C01O H01O 120.5 . . ?
C01M C01P H01P 119.4 . . ?
C01M C01P C01Z 121.2(2) . . ?
C01Z C01P H01P 119.4 . . ?
C01B C01Q H01Q 120.4 . . ?
C027 C01Q C01B 119.2(2) . . ?
C027 C01Q H01Q 120.4 . . ?
C01L C01R H01R 120.1 . . ?
C01Y C01R C01L 119.8(2) . . ?
C01Y C01R H01R 120.1 . . ?
C01G C01S H01S 119.4 . . ?
C01G C01S C01W 121.2(2) . . ?
C01W C01S H01S 119.4 . . ?
C01D C01T H01T 120.4 . . ?
C023 C01T C01D 119.3(2) . . ?
C023 C01T H01T 120.4 . . ?
O004 C01U H01N 109.5 . . ?
O004 C01U H01U 109.5 . . ?
O004 C01U H01V 109.5 . . ?
H01N C01U H01U 109.5 . . ?
H01N C01U H01V 109.5 . . ?
H01U C01U H01V 109.5 . . ?
C01H C01V H01X 119.2 . . ?
C01H C01V C027 121.6(2) . . ?
C027 C01V H01X 119.2 . . ?
C01O C01W C01S 121.2(2) . . ?
C01O C01W H01W 119.4 . . ?
C01S C01W H01W 119.4 . . ?
C01E C01X H01Y 119.2 . . ?
C01E C01X C023 121.5(2) . . ?
C023 C01X H01Y 119.2 . . ?
C01J C01Y H01 119.9 . . ?
C01R C01Y C01J 120.1(2) . . ?
C01R C01Y H01 119.9 . . ?
C01K C01Z C01P 121.3(2) . . ?
C01K C01Z H01Z 119.3 . . ?
C01P C01Z H01Z 119.3 . . ?
C01I C020 H020 120.3 . . ?
C026 C020 C01I 119.5(2) . . ?
C026 C020 H020 120.3 . . ?
C019 C021 H021 119.1 . . ?
C026 C021 C019 121.7(2) . . ?
C026 C021 H021 119.1 . . ?
O007 C022 H02A 109.5 . . ?
O007 C022 H02B 109.5 . . ?
O007 C022 H02C 109.5 . . ?
H02A C022 H02B 109.5 . . ?
H02A C022 H02C 109.5 . . ?
H02B C022 H02C 109.5 . . ?
C01T C023 C01X 120.9(2) . . ?
C01T C023 H023 119.5 . . ?
C01X C023 H023 119.5 . . ?
O00B C024 H02J 109.5 . . ?
O00B C024 H02K 109.5 . . ?
O00B C024 H02L 109.5 . . ?
H02J C024 H02K 109.5 . . ?
H02J C024 H02L 109.5 . . ?
H02K C024 H02L 109.5 . . ?
O00A C025 H02D 109.5 . . ?
O00A C025 H02E 109.5 . . ?
O00A C025 H02F 109.5 . . ?
H02D C025 H02E 109.5 . . ?
H02D C025 H02F 109.5 . . ?
H02E C025 H02F 109.5 . . ?
C020 C026 C021 120.4(2) . . ?
C020 C026 H026 119.8 . . ?
C021 C026 H026 119.8 . . ?
C01Q C027 C01V 121.0(2) . . ?
C01Q C027 H027 119.5 . . ?
C01V C027 H027 119.5 . . ?
O00C C028 H02G 109.5 . . ?
O00C C028 H02H 109.5 . . ?
O00C C028 H02I 109.5 . . ?
H02G C028 H02H 109.5 . . ?
H02G C028 H02I 109.5 . . ?
H02H C028 H02I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S001 C00Q C00Z C00M 174.12(14) . . . . ?
S001 C00Q C017 C01C -176.05(15) . . . . ?
S001 C00W C019 C00I 10.2(3) . . . . ?
S001 C00W C019 C021 -173.22(18) . . . . ?
S001 C00W C01I C020 173.05(18) . . . . ?
S002 C00X C013 C00G 176.47(15) . . . . ?
S002 C00X C01F C016 -178.17(17) . . . . ?
S002 C015 C01L C01R 179.99(17) . . . . ?
O003 S002 C00X C013 -0.46(19) . . . . ?
O003 S002 C00X C01F 176.37(16) . . . . ?
O003 S002 C015 C012 63.94(18) . . . . ?
O003 S002 C015 C01L -116.70(16) . . . . ?
O004 C00P C00V O005 1.1(3) . . . . ?
O004 C00P C00V C010 -178.20(17) . . . . ?
O004 C00P C00Y C00H -179.10(18) . . . . ?
O005 C00V C010 O00B 1.9(3) . . . . ?
O005 C00V C010 C00U 178.16(17) . . . . ?
O006 S001 C00Q C00Z -0.75(18) . . . . ?
O006 S001 C00Q C017 174.44(15) . . . . ?
O006 S001 C00W C019 53.93(18) . . . . ?
O006 S001 C00W C01I -121.02(16) . . . . ?
O007 C00F C00J O00A -0.8(3) . . . . ?
O007 C00F C00J C00T 178.25(17) . . . . ?
O007 C00F C011 O00C 3.7(3) . . . . ?
O007 C00F C011 C018 -176.35(17) . . . . ?
O008 S001 C00Q C00Z -129.10(15) . . . . ?
O008 S001 C00Q C017 46.09(17) . . . . ?
O008 S001 C00W C019 -177.40(16) . . . . ?
O008 S001 C00W C01I 7.65(18) . . . . ?
O009 S002 C00X C013 -129.36(17) . . . . ?
O009 S002 C00X C01F 47.47(19) . . . . ?
O009 S002 C015 C012 -166.88(16) . . . . ?
O009 S002 C015 C01L 12.48(18) . . . . ?
O00A C00J C00T C00I 177.54(18) . . . . ?
O00C C011 C018 C00I 177.48(18) . . . . ?
N00D C00N C01D C01B 1.5(2) . . . . ?
N00D C00N C01D C01T -179.30(17) . . . . ?
N00D C00N C01E C01X 179.6(2) . . . . ?
N00D C00O C016 C01F 179.81(19) . . . . ?
N00D C00R C01B C01D 0.8(2) . . . . ?
N00D C00R C01B C01Q -177.45(18) . . . . ?
N00D C00R C01H C01V 178.4(2) . . . . ?
N00E C00K C00M C00Z 178.51(17) . . . . ?
N00E C00K C01C C017 179.62(18) . . . . ?
N00E C00L C014 C01A 0.7(2) . . . . ?
N00E C00L C014 C01M -178.85(17) . . . . ?
N00E C00L C01K C01Z 179.3(2) . . . . ?
N00E C00S C01A C014 1.7(2) . . . . ?
N00E C00S C01A C01O -178.49(18) . . . . ?
N00E C00S C01G C01S -180.0(2) . . . . ?
C00F C00J C00T C00I -1.4(3) . . . . ?
C00F C011 C018 C00I -2.4(3) . . . . ?
C00G C00O C016 C01F -0.3(3) . . . . ?
C00H C00U C010 O00B 176.49(17) . . . . ?
C00H C00U C010 C00V 0.0(3) . . . . ?
C00H C012 C015 S002 -0.5(3) . . . . ?
C00H C012 C015 C01L -179.86(19) . . . . ?
C00H C012 C01J C01Y -179.5(2) . . . . ?
C00I C019 C021 C026 177.1(2) . . . . ?
C00J C00F C011 O00C -178.62(17) . . . . ?
C00J C00F C011 C018 1.3(3) . . . . ?
C00K N00E C00L C014 -171.47(17) . . . . ?
C00K N00E C00L C01K 7.0(3) . . . . ?
C00K N00E C00S C01A 170.54(17) . . . . ?
C00K N00E C00S C01G -12.5(3) . . . . ?
C00K C00M C00Z C00Q 1.9(3) . . . . ?
C00L N00E C00K C00M -48.9(3) . . . . ?
C00L N00E C00K C01C 130.7(2) . . . . ?
C00L N00E C00S C01A -1.3(2) . . . . ?
C00L N00E C00S C01G 175.60(19) . . . . ?
C00L C014 C01A C00S -1.5(2) . . . . ?
C00L C014 C01A C01O 178.8(2) . . . . ?
C00L C014 C01M C01P -0.6(3) . . . . ?
C00L C01K C01Z C01P 0.5(3) . . . . ?
C00M C00K C01C C017 -0.8(3) . . . . ?
C00N N00D C00O C00G -52.3(3) . . . . ?
C00N N00D C00O C016 127.6(2) . . . . ?
C00N N00D C00R C01B 0.1(2) . . . . ?
C00N N00D C00R C01H 178.4(2) . . . . ?
C00N C01D C01T C023 -0.7(3) . . . . ?
C00N C01E C01X C023 1.4(4) . . . . ?
C00O N00D C00N C01D -170.96(17) . . . . ?
C00O N00D C00N C01E 6.2(3) . . . . ?
C00O N00D C00R C01B 170.13(17) . . . . ?
C00O N00D C00R C01H -11.5(3) . . . . ?
C00O C00G C013 C00X 1.6(3) . . . . ?
C00O C016 C01F C00X 1.6(3) . . . . ?
C00P C00V C010 O00B -178.84(17) . . . . ?
C00P C00V C010 C00U -2.6(3) . . . . ?
C00Q S001 C00W C019 -63.38(18) . . . . ?
C00Q S001 C00W C01I 121.67(16) . . . . ?
C00Q C017 C01C C00K 1.8(3) . . . . ?
C00R N00D C00N C01D -1.0(2) . . . . ?
C00R N00D C00N C01E 176.1(2) . . . . ?
C00R N00D C00O C00G 139.37(19) . . . . ?
C00R N00D C00O C016 -40.7(3) . . . . ?
C00R C01B C01D C00N -1.4(2) . . . . ?
C00R C01B C01D C01T 179.6(2) . . . . ?
C00R C01B C01Q C027 -1.4(3) . . . . ?
C00R C01H C01V C027 0.4(4) . . . . ?
C00S N00E C00K C00M 140.64(19) . . . . ?
C00S N00E C00K C01C -39.8(3) . . . . ?
C00S N00E C00L C014 0.4(2) . . . . ?
C00S N00E C00L C01K 178.9(2) . . . . ?
C00S C01A C01O C01W -1.8(3) . . . . ?
C00S C01G C01S C01W 0.1(3) . . . . ?
C00T C00I C018 C011 1.7(3) . . . . ?
C00T C00I C019 C00W -88.4(3) . . . . ?
C00T C00I C019 C021 95.1(3) . . . . ?
C00U C00H C00Y C00P -2.7(3) . . . . ?
C00U C00H C012 C015 119.0(2) . . . . ?
C00U C00H C012 C01J -60.0(3) . . . . ?
C00V C00P C00Y C00H 0.1(3) . . . . ?
C00W S001 C00Q C00Z 116.55(15) . . . . ?
C00W S001 C00Q C017 -68.25(17) . . . . ?
C00W C019 C021 C026 0.3(4) . . . . ?
C00W C01I C020 C026 0.6(4) . . . . ?
C00X S002 C015 C012 -53.27(18) . . . . ?
C00X S002 C015 C01L 126.10(16) . . . . ?
C00Y C00H C00U C010 2.6(3) . . . . ?
C00Y C00H C012 C015 -64.0(3) . . . . ?
C00Y C00H C012 C01J 116.9(2) . . . . ?
C00Y C00P C00V O005 -178.23(17) . . . . ?
C00Y C00P C00V C010 2.5(3) . . . . ?
C00Z C00Q C017 C01C -0.9(3) . . . . ?
C011 C00F C00J O00A -178.40(17) . . . . ?
C011 C00F C00J C00T 0.6(3) . . . . ?
C012 C00H C00U C010 179.60(18) . . . . ?
C012 C00H C00Y C00P -179.63(18) . . . . ?
C012 C015 C01L C01R -0.6(3) . . . . ?
C012 C01J C01Y C01R -0.5(4) . . . . ?
C013 C00G C00O N00D 178.56(17) . . . . ?
C013 C00G C00O C016 -1.3(3) . . . . ?
C013 C00X C01F C016 -1.3(3) . . . . ?
C014 C00L C01K C01Z -2.5(3) . . . . ?
C014 C01A C01O C01W 177.9(2) . . . . ?
C014 C01M C01P C01Z -1.4(4) . . . . ?
C015 S002 C00X C013 117.57(16) . . . . ?
C015 S002 C00X C01F -65.60(18) . . . . ?
C015 C012 C01J C01Y 1.4(3) . . . . ?
C015 C01L C01R C01Y 1.5(4) . . . . ?
C017 C00Q C00Z C00M -1.0(3) . . . . ?
C018 C00I C00T C00J 0.2(3) . . . . ?
C018 C00I C019 C00W 95.0(2) . . . . ?
C018 C00I C019 C021 -81.5(3) . . . . ?
C019 C00I C00T C00J -176.30(17) . . . . ?
C019 C00I C018 C011 178.29(18) . . . . ?
C019 C00W C01I C020 -1.9(3) . . . . ?
C019 C021 C026 C020 -1.6(5) . . . . ?
C01A C00S C01G C01S -3.4(3) . . . . ?
C01A C014 C01M C01P -179.9(2) . . . . ?
C01A C01O C01W C01S -1.4(4) . . . . ?
C01B C00R C01H C01V -3.5(3) . . . . ?
C01B C01D C01T C023 178.2(2) . . . . ?
C01B C01Q C027 C01V -1.6(4) . . . . ?
C01C C00K C00M C00Z -1.0(3) . . . . ?
C01D C00N C01E C01X -3.6(3) . . . . ?
C01D C01B C01Q C027 -179.1(2) . . . . ?
C01D C01T C023 C01X -1.4(4) . . . . ?
C01E C00N C01D C01B -175.87(18) . . . . ?
C01E C00N C01D C01T 3.3(3) . . . . ?
C01E C01X C023 C01T 1.1(4) . . . . ?
C01F C00X C013 C00G -0.3(3) . . . . ?
C01G C00S C01A C014 -175.50(18) . . . . ?
C01G C00S C01A C01O 4.3(3) . . . . ?
C01G C01S C01W C01O 2.3(4) . . . . ?
C01H C00R C01B C01D -177.66(18) . . . . ?
C01H C00R C01B C01Q 4.1(3) . . . . ?
C01H C01V C027 C01Q 2.2(4) . . . . ?
C01I C00W C019 C00I -175.07(19) . . . . ?
C01I C00W C019 C021 1.5(3) . . . . ?
C01I C020 C026 C021 1.2(4) . . . . ?
C01J C012 C015 S002 178.53(16) . . . . ?
C01J C012 C015 C01L -0.8(3) . . . . ?
C01K C00L C014 C01A -177.94(18) . . . . ?
C01K C00L C014 C01M 2.6(3) . . . . ?
C01L C01R C01Y C01J -1.0(4) . . . . ?
C01M C014 C01A C00S 177.9(2) . . . . ?
C01M C014 C01A C01O -1.8(4) . . . . ?
C01M C01P C01Z C01K 1.5(4) . . . . ?
C01N O005 C00V C00P 73.3(2) . . . . ?
C01N O005 C00V C010 -107.4(2) . . . . ?
C01Q C01B C01D C00N 176.5(2) . . . . ?
C01Q C01B C01D C01T -2.5(4) . . . . ?
C01U O004 C00P C00V -179.00(18) . . . . ?
C01U O004 C00P C00Y 0.3(3) . . . . ?
C022 O007 C00F C00J 88.6(2) . . . . ?
C022 O007 C00F C011 -93.8(2) . . . . ?
C024 O00B C010 C00U 133.6(2) . . . . ?
C024 O00B C010 C00V -50.0(3) . . . . ?
C025 O00A C00J C00F 178.31(19) . . . . ?
C025 O00A C00J C00T -0.7(3) . . . . ?
C028 O00C C011 C00F -175.9(2) . . . . ?
C028 O00C C011 C018 4.3(3) . . . . ?

_shelx_SHELXL_version_number     2014/7

_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 1.256
_oxdiff_exptl_absorpt_empirical_full_min 0.597
####################################################################### 
# 
# 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_17101104
_database_code_depnum_ccdc_archive 'CCDC 1970405'
loop_
_audit_author_name
_audit_author_address
'zhan yang'
;School of chemistry, Sun Yat Sen University
China
;
_audit_update_record             
;
2019-12-06 deposited with the CCDC.	2020-05-05 downloaded from the CCDC.
;
_audit_creation_date             2017-10-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        4CzOC2
_chemical_formula_moiety         'C32 H25 N O4 S'
_chemical_formula_sum            'C32 H25 N O4 S'
_chemical_formula_weight         519.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S'
_chemical_oxdiff_usercomment     2Ph2OC
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                   17.7581(3)
_cell_length_b                   8.04643(13)
_cell_length_c                   18.1892(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.3839(14)
_cell_angle_gamma                90
_cell_volume                     2591.44(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5363
_cell_measurement_temperature    285.01(10)
_cell_measurement_theta_max      73.4760
_cell_measurement_theta_min      4.8690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.428
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (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    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9430
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.552
_diffrn_reflns_theta_min         3.620
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      285.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_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      1.00  31.00   1.00    1.00    --   40.84 -99.00-150.00   30
  2  ω     32.00  98.00   1.00    1.00    --   40.84-125.00 -30.00   66
  3  ω     36.00  63.00   1.00    1.00    --  108.22 -61.00   0.00   27
  4  ω     87.00 138.00   1.00    1.00    --  108.22 -61.00   0.00   51
  5  ω     78.00 109.00   1.00    1.00    --  108.22  30.00-120.00   31
  6  ω     91.00 177.00   1.00    1.00    --  108.22  45.00-120.00   86
  7  ω    131.00 158.00   1.00    1.00    --  108.22  30.00-150.00   27
  8  ω    111.00 178.00   1.00    1.00    --  108.22 125.00-180.00   67
  9  ω     44.00 120.00   1.00    1.00    --  108.22 -30.00  60.00   76
 10  ω     72.00 122.00   1.00    1.00    --  108.22-125.00-180.00   50
 11  ω    -51.00  -2.00   1.00    1.00    --  -40.84 125.00-180.00   49
 12  ω   -117.00 -14.00   1.00    1.00    --  -40.84 -19.00 -90.00  103
;
_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      -0.0264480000
_diffrn_orient_matrix_UB_12      0.1074756000
_diffrn_orient_matrix_UB_13      0.0632226000
_diffrn_orient_matrix_UB_21      0.0826803000
_diffrn_orient_matrix_UB_22      0.0232860000
_diffrn_orient_matrix_UB_23      0.0304446000
_diffrn_orient_matrix_UB_31      0.0058846000
_diffrn_orient_matrix_UB_32      0.1567097000
_diffrn_orient_matrix_UB_33      -0.0478807000
_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                4460
_reflns_number_total             5095
_reflns_odcompleteness_completeness 99.94
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (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    ?
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5095
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.069
_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)+(0.0732P)²+0.2564P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1268
_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:
 C24(H24), C14(H14), C15(H15), C28(H28), C34(H34), C12(H12), C25(H25),
 C31(H31), C32(H32), C22(H22), C19(H19), C11(H11), C5(H5), C33(H33), C8(H8),
 C6(H6), C20(H20), C7(H7), C21(H21)
2.b Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
S16 S 0.42925(2) 0.77583(5) 0.80739(2) 0.04210(13) Uani 1 1 d . . . . .
O37 O 0.76826(6) 0.52469(17) 0.90486(7) 0.0520(3) Uani 1 1 d . . . . .
O35 O 0.71271(6) 0.37391(17) 0.78652(7) 0.0536(3) Uani 1 1 d . . . . .
O18 O 0.47430(7) 0.85440(16) 0.86608(7) 0.0530(3) Uani 1 1 d . . . . .
O17 O 0.36229(7) 0.86040(17) 0.77797(7) 0.0583(3) Uani 1 1 d . . . . .
N1 N 0.61233(8) 0.68232(18) 0.55025(7) 0.0439(3) Uani 1 1 d . . . . .
C23 C 0.53522(8) 0.4796(2) 0.86970(8) 0.0402(3) Uani 1 1 d . . . . .
C29 C 0.45232(8) 0.4503(2) 0.85641(8) 0.0398(3) Uani 1 1 d . . . . .
C30 C 0.40023(8) 0.5726(2) 0.83209(8) 0.0395(3) Uani 1 1 d . . . . .
C13 C 0.48648(9) 0.73906(19) 0.73353(9) 0.0387(3) Uani 1 1 d . . . . .
C24 C 0.56529(9) 0.5654(2) 0.93062(9) 0.0473(4) Uani 1 1 d . . . . .
H24 H 0.5333 0.6122 0.9631 0.057 Uiso 1 1 calc R . . . .
C10 C 0.57140(9) 0.6965(2) 0.61398(9) 0.0409(3) Uani 1 1 d . . . . .
C14 C 0.56093(9) 0.7902(2) 0.73795(9) 0.0425(3) Uani 1 1 d . . . . .
H14 H 0.5825 0.8368 0.7813 0.051 Uiso 1 1 calc R . . . .
C15 C 0.60349(9) 0.7720(2) 0.67745(9) 0.0423(4) Uani 1 1 d . . . . .
H15 H 0.6531 0.8100 0.6795 0.051 Uiso 1 1 calc R . . . .
C26 C 0.69142(8) 0.5152(2) 0.89597(9) 0.0416(3) Uani 1 1 d . . . . .
C27 C 0.66102(9) 0.4310(2) 0.83294(9) 0.0415(3) Uani 1 1 d . . . . .
C3 C 0.64233(10) 0.7122(2) 0.43134(9) 0.0470(4) Uani 1 1 d . . . . .
C28 C 0.58400(9) 0.4111(2) 0.82100(9) 0.0415(3) Uani 1 1 d . . . . .
H28 H 0.5643 0.3515 0.7802 0.050 Uiso 1 1 calc R . . . .
C2 C 0.58503(10) 0.7336(2) 0.47966(9) 0.0435(4) Uani 1 1 d . . . . .
C34 C 0.42429(11) 0.2909(2) 0.86671(10) 0.0520(4) Uani 1 1 d . . . . .
H34 H 0.4574 0.2060 0.8820 0.062 Uiso 1 1 calc R . . . .
C12 C 0.45459(9) 0.6618(2) 0.67036(9) 0.0474(4) Uani 1 1 d . . . . .
H12 H 0.4046 0.6262 0.6680 0.057 Uiso 1 1 calc R . . . .
C4 C 0.70732(10) 0.6488(2) 0.47400(10) 0.0483(4) Uani 1 1 d . . . . .
C25 C 0.64279(9) 0.5825(2) 0.94396(9) 0.0480(4) Uani 1 1 d . . . . .
H25 H 0.6623 0.6398 0.9856 0.058 Uiso 1 1 calc R . . . .
C9 C 0.68770(9) 0.6323(2) 0.54739(9) 0.0451(4) Uani 1 1 d . . . . .
C31 C 0.32376(9) 0.5376(3) 0.81977(9) 0.0512(4) Uani 1 1 d . . . . .
H31 H 0.2903 0.6208 0.8032 0.061 Uiso 1 1 calc R . . . .
C32 C 0.29746(10) 0.3793(3) 0.83219(10) 0.0591(5) Uani 1 1 d . . . . .
H32 H 0.2461 0.3561 0.8255 0.071 Uiso 1 1 calc R . . . .
C22 C 0.51571(11) 0.8038(2) 0.45641(10) 0.0541(4) Uani 1 1 d . . . . .
H22 H 0.4785 0.8198 0.4891 0.065 Uiso 1 1 calc R . . . .
C19 C 0.62787(13) 0.7570(3) 0.35686(10) 0.0602(5) Uani 1 1 d . . . . .
H19 H 0.6644 0.7409 0.3235 0.072 Uiso 1 1 calc R . . . .
C11 C 0.49746(10) 0.6382(2) 0.61106(10) 0.0487(4) Uani 1 1 d . . . . .
H11 H 0.4770 0.5833 0.5692 0.058 Uiso 1 1 calc R . . . .
C5 C 0.78042(11) 0.6093(3) 0.45696(12) 0.0626(5) Uani 1 1 d . . . . .
H5 H 0.7944 0.6212 0.4090 0.075 Uiso 1 1 calc R . . . .
C33 C 0.34789(12) 0.2566(3) 0.85459(11) 0.0604(5) Uani 1 1 d . . . . .
H33 H 0.3305 0.1491 0.8617 0.072 Uiso 1 1 calc R . . . .
C36 C 0.68572(12) 0.2630(3) 0.72965(12) 0.0653(5) Uani 1 1 d . . . . .
H36A H 0.6506 0.3201 0.6957 0.098 Uiso 1 1 calc GR . . . .
H36B H 0.6609 0.1706 0.7509 0.098 Uiso 1 1 calc GR . . . .
H36C H 0.7274 0.2233 0.7039 0.098 Uiso 1 1 calc GR . . . .
C38 C 0.80030(11) 0.5985(3) 0.97086(12) 0.0651(5) Uani 1 1 d . . . . .
H38A H 0.7862 0.7137 0.9720 0.098 Uiso 1 1 calc GR . . . .
H38B H 0.8543 0.5895 0.9727 0.098 Uiso 1 1 calc GR . . . .
H38C H 0.7820 0.5424 1.0125 0.098 Uiso 1 1 calc GR . . . .
C8 C 0.73847(10) 0.5729(3) 0.60221(11) 0.0559(4) Uani 1 1 d . . . . .
H8 H 0.7250 0.5596 0.6503 0.067 Uiso 1 1 calc R . . . .
C6 C 0.83121(12) 0.5529(3) 0.51122(14) 0.0738(6) Uani 1 1 d . . . . .
H6 H 0.8801 0.5269 0.5002 0.089 Uiso 1 1 calc R . . . .
C20 C 0.55889(14) 0.8251(3) 0.33404(11) 0.0676(6) Uani 1 1 d . . . . .
H20 H 0.5490 0.8554 0.2849 0.081 Uiso 1 1 calc R . . . .
C7 C 0.81051(12) 0.5337(3) 0.58299(13) 0.0694(6) Uani 1 1 d . . . . .
H7 H 0.8459 0.4937 0.6190 0.083 Uiso 1 1 calc R . . . .
C21 C 0.50389(14) 0.8492(3) 0.38308(11) 0.0652(5) Uani 1 1 d . . . . .
H21 H 0.4580 0.8969 0.3663 0.078 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
S16 O18 1.4312(13) . ?
S16 O17 1.4374(12) . ?
S16 C30 1.7827(16) . ?
S16 C13 1.7704(15) . ?
O37 C26 1.3638(18) . ?
O37 C38 1.419(2) . ?
O35 C27 1.3727(18) . ?
O35 C36 1.422(2) . ?
N1 C10 1.4191(19) . ?
N1 C2 1.400(2) . ?
N1 C9 1.402(2) . ?
C23 C29 1.492(2) . ?
C23 C24 1.378(2) . ?
C23 C28 1.399(2) . ?
C29 C30 1.399(2) . ?
C29 C34 1.394(2) . ?
C30 C31 1.388(2) . ?
C13 C14 1.381(2) . ?
C13 C12 1.388(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.386(2) . ?
C10 C15 1.388(2) . ?
C10 C11 1.392(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.390(2) . ?
C15 H15 0.9300 . ?
C26 C27 1.404(2) . ?
C26 C25 1.384(2) . ?
C27 C28 1.378(2) . ?
C3 C2 1.405(2) . ?
C3 C4 1.434(3) . ?
C3 C19 1.406(3) . ?
C28 H28 0.9300 . ?
C2 C22 1.390(3) . ?
C34 H34 0.9300 . ?
C34 C33 1.386(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.380(2) . ?
C4 C9 1.411(2) . ?
C4 C5 1.394(2) . ?
C25 H25 0.9300 . ?
C9 C8 1.378(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.381(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.374(3) . ?
C22 H22 0.9300 . ?
C22 C21 1.383(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.376(3) . ?
C11 H11 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.363(3) . ?
C33 H33 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C8 H8 0.9300 . ?
C8 C7 1.388(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.391(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.386(3) . ?
C7 H7 0.9300 . ?
C21 H21 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
O18 S16 O17 117.90(8) . . ?
O18 S16 C30 111.91(7) . . ?
O18 S16 C13 108.62(8) . . ?
O17 S16 C30 106.34(8) . . ?
O17 S16 C13 107.64(8) . . ?
C13 S16 C30 103.39(7) . . ?
C26 O37 C38 117.17(14) . . ?
C27 O35 C36 116.97(14) . . ?
C2 N1 C10 124.22(14) . . ?
C2 N1 C9 108.38(13) . . ?
C9 N1 C10 127.11(14) . . ?
C24 C23 C29 121.75(14) . . ?
C24 C23 C28 119.08(14) . . ?
C28 C23 C29 119.09(14) . . ?
C30 C29 C23 124.08(14) . . ?
C34 C29 C23 118.80(15) . . ?
C34 C29 C30 117.10(15) . . ?
C29 C30 S16 121.88(11) . . ?
C31 C30 S16 116.30(13) . . ?
C31 C30 C29 121.59(16) . . ?
C14 C13 S16 120.56(13) . . ?
C14 C13 C12 120.64(14) . . ?
C12 C13 S16 118.78(12) . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.61(15) . . ?
C25 C24 H24 119.7 . . ?
C15 C10 N1 120.75(14) . . ?
C15 C10 C11 120.37(14) . . ?
C11 C10 N1 118.85(15) . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 119.90(15) . . ?
C15 C14 H14 120.0 . . ?
C10 C15 C14 119.44(14) . . ?
C10 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
O37 C26 C27 116.27(14) . . ?
O37 C26 C25 124.76(15) . . ?
C25 C26 C27 118.97(15) . . ?
O35 C27 C26 115.49(14) . . ?
O35 C27 C28 124.51(15) . . ?
C28 C27 C26 120.00(14) . . ?
C2 C3 C4 107.24(15) . . ?
C2 C3 C19 118.92(18) . . ?
C19 C3 C4 133.82(17) . . ?
C23 C28 H28 119.7 . . ?
C27 C28 C23 120.65(15) . . ?
C27 C28 H28 119.7 . . ?
N1 C2 C3 108.73(15) . . ?
C22 C2 N1 129.45(15) . . ?
C22 C2 C3 121.74(16) . . ?
C29 C34 H34 119.4 . . ?
C33 C34 C29 121.16(18) . . ?
C33 C34 H34 119.4 . . ?
C13 C12 H12 120.2 . . ?
C11 C12 C13 119.60(15) . . ?
C11 C12 H12 120.2 . . ?
C9 C4 C3 107.38(14) . . ?
C5 C4 C3 133.25(17) . . ?
C5 C4 C9 119.35(18) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.64(16) . . ?
C26 C25 H25 119.7 . . ?
N1 C9 C4 108.26(15) . . ?
C8 C9 N1 130.26(15) . . ?
C8 C9 C4 121.47(16) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 119.95(18) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.38(17) . . ?
C33 C32 H32 120.3 . . ?
C2 C22 H22 121.1 . . ?
C21 C22 C2 117.77(19) . . ?
C21 C22 H22 121.1 . . ?
C3 C19 H19 120.5 . . ?
C20 C19 C3 119.02(18) . . ?
C20 C19 H19 120.5 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 119.93(15) . . ?
C12 C11 H11 120.0 . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.39(18) . . ?
C6 C5 H5 120.3 . . ?
C34 C33 H33 119.6 . . ?
C32 C33 C34 120.79(18) . . ?
C32 C33 H33 119.6 . . ?
O35 C36 H36A 109.5 . . ?
O35 C36 H36B 109.5 . . ?
O35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O37 C38 H38A 109.5 . . ?
O37 C38 H38B 109.5 . . ?
O37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C9 C8 H8 121.3 . . ?
C9 C8 C7 117.46(18) . . ?
C7 C8 H8 121.3 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.57(18) . . ?
C7 C6 H6 119.7 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.09(19) . . ?
C21 C20 H20 119.5 . . ?
C8 C7 C6 121.7(2) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C22 C21 C20 121.4(2) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S16 C30 C31 C32 175.16(14) . . . . ?
S16 C13 C14 C15 -175.10(13) . . . . ?
S16 C13 C12 C11 177.39(14) . . . . ?
O37 C26 C27 O35 -2.3(2) . . . . ?
O37 C26 C27 C28 177.91(15) . . . . ?
O37 C26 C25 C24 -179.48(17) . . . . ?
O35 C27 C28 C23 -177.24(15) . . . . ?
O18 S16 C30 C29 -55.99(14) . . . . ?
O18 S16 C30 C31 129.46(13) . . . . ?
O18 S16 C13 C14 -2.26(16) . . . . ?
O18 S16 C13 C12 179.41(13) . . . . ?
O17 S16 C30 C29 173.96(13) . . . . ?
O17 S16 C30 C31 -0.60(14) . . . . ?
O17 S16 C13 C14 126.44(14) . . . . ?
O17 S16 C13 C12 -51.89(16) . . . . ?
N1 C10 C15 C14 177.33(15) . . . . ?
N1 C10 C11 C12 -175.11(16) . . . . ?
N1 C2 C22 C21 177.71(18) . . . . ?
N1 C9 C8 C7 -179.59(19) . . . . ?
C23 C29 C30 S16 4.9(2) . . . . ?
C23 C29 C30 C31 179.20(14) . . . . ?
C23 C29 C34 C33 -179.49(16) . . . . ?
C23 C24 C25 C26 0.6(3) . . . . ?
C29 C23 C24 C25 176.20(16) . . . . ?
C29 C23 C28 C27 -177.85(15) . . . . ?
C29 C30 C31 C32 0.6(2) . . . . ?
C29 C34 C33 C32 -0.2(3) . . . . ?
C30 S16 C13 C14 -121.27(14) . . . . ?
C30 S16 C13 C12 60.39(15) . . . . ?
C30 C29 C34 C33 -1.2(3) . . . . ?
C30 C31 C32 C33 -1.9(3) . . . . ?
C13 S16 C30 C29 60.73(14) . . . . ?
C13 S16 C30 C31 -113.83(13) . . . . ?
C13 C14 C15 C10 -2.4(3) . . . . ?
C13 C12 C11 C10 -2.1(3) . . . . ?
C24 C23 C29 C30 74.6(2) . . . . ?
C24 C23 C29 C34 -107.15(19) . . . . ?
C24 C23 C28 C27 -1.0(2) . . . . ?
C10 N1 C2 C3 175.72(15) . . . . ?
C10 N1 C2 C22 -0.9(3) . . . . ?
C10 N1 C9 C4 -175.29(15) . . . . ?
C10 N1 C9 C8 5.8(3) . . . . ?
C14 C13 C12 C11 -0.9(3) . . . . ?
C15 C10 C11 C12 2.9(3) . . . . ?
C26 C27 C28 C23 2.5(2) . . . . ?
C27 C26 C25 C24 0.8(3) . . . . ?
C3 C2 C22 C21 1.5(3) . . . . ?
C3 C4 C9 N1 0.62(19) . . . . ?
C3 C4 C9 C8 179.65(16) . . . . ?
C3 C4 C5 C6 178.8(2) . . . . ?
C3 C19 C20 C21 -0.2(3) . . . . ?
C28 C23 C29 C30 -108.62(18) . . . . ?
C28 C23 C29 C34 69.6(2) . . . . ?
C28 C23 C24 C25 -0.6(3) . . . . ?
C2 N1 C10 C15 -128.06(18) . . . . ?
C2 N1 C10 C11 49.9(2) . . . . ?
C2 N1 C9 C4 -1.33(19) . . . . ?
C2 N1 C9 C8 179.75(18) . . . . ?
C2 C3 C4 C9 0.32(19) . . . . ?
C2 C3 C4 C5 -177.6(2) . . . . ?
C2 C3 C19 C20 1.9(3) . . . . ?
C2 C22 C21 C20 0.3(3) . . . . ?
C34 C29 C30 S16 -173.32(12) . . . . ?
C34 C29 C30 C31 1.0(2) . . . . ?
C12 C13 C14 C15 3.2(3) . . . . ?
C4 C3 C2 N1 -1.14(18) . . . . ?
C4 C3 C2 C22 175.81(16) . . . . ?
C4 C3 C19 C20 -175.94(19) . . . . ?
C4 C9 C8 C7 1.6(3) . . . . ?
C4 C5 C6 C7 0.4(4) . . . . ?
C25 C26 C27 O35 177.37(15) . . . . ?
C25 C26 C27 C28 -2.4(2) . . . . ?
C9 N1 C10 C15 45.0(2) . . . . ?
C9 N1 C10 C11 -137.02(18) . . . . ?
C9 N1 C2 C3 1.54(18) . . . . ?
C9 N1 C2 C22 -175.10(17) . . . . ?
C9 C4 C5 C6 1.0(3) . . . . ?
C9 C8 C7 C6 -0.2(3) . . . . ?
C31 C32 C33 C34 1.8(3) . . . . ?
C19 C3 C2 N1 -179.54(15) . . . . ?
C19 C3 C2 C22 -2.6(3) . . . . ?
C19 C3 C4 C9 178.37(19) . . . . ?
C19 C3 C4 C5 0.4(4) . . . . ?
C19 C20 C21 C22 -0.9(3) . . . . ?
C11 C10 C15 C14 -0.6(3) . . . . ?
C5 C4 C9 N1 178.88(16) . . . . ?
C5 C4 C9 C8 -2.1(3) . . . . ?
C5 C6 C7 C8 -0.8(4) . . . . ?
C36 O35 C27 C26 168.93(16) . . . . ?
C36 O35 C27 C28 -11.3(3) . . . . ?
C38 O37 C26 C27 -175.51(16) . . . . ?
C38 O37 C26 C25 4.8(3) . . . . ?

_olex2_date_sample_data_collection 2017-10-11
_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 1.305
_oxdiff_exptl_absorpt_empirical_full_min 0.777
####################################################################### 
# 
# 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_17120704
_database_code_depnum_ccdc_archive 'CCDC 1970407'
loop_
_audit_author_name
_audit_author_address
'zhan yang'
;School of chemistry, Sun Yat Sen University
China
;
_audit_update_record             
;
2019-12-06 deposited with the CCDC.	2020-05-05 downloaded from the CCDC.
;
_audit_creation_date             2017-12-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        2CzOC
_chemical_formula_moiety         'C31 H23 N O3 S'
_chemical_formula_sum            'C31 H23 N O3 S'
_chemical_formula_weight         489.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S'
_chemical_oxdiff_usercomment     2CzSPhOC
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                   8.1666(2)
_cell_length_b                   20.5179(5)
_cell_length_c                   14.4632(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.728(2)
_cell_angle_gamma                90
_cell_volume                     2406.79(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4315
_cell_measurement_temperature    293.37(13)
_cell_measurement_theta_max      74.0410
_cell_measurement_theta_min      4.2960
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.472
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (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    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7931
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.110
_diffrn_reflns_theta_min         3.757
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.37(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.957
_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  33.00   1.00    5.00    --  -41.89  37.00   0.00   98
  2  ω    -93.00  -2.00   1.00    5.00    --  -41.89 125.00  60.00   91
  3  ω     33.00 130.00   1.00   20.00    --  108.12 -77.00  30.00   97
  4  ω     79.00 177.00   1.00   20.00    --  108.12  61.00 150.00   98
  5  ω     98.00 164.00   1.00   20.00    --  108.12  45.00  60.00   66
  6  ω     80.00 177.00   1.00   20.00    --  108.12  61.00  90.00   97
;
_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      0.1659457000
_diffrn_orient_matrix_UB_12      0.0071210000
_diffrn_orient_matrix_UB_13      -0.0399620000
_diffrn_orient_matrix_UB_21      0.0089233000
_diffrn_orient_matrix_UB_22      0.0721017000
_diffrn_orient_matrix_UB_23      0.0301899000
_diffrn_orient_matrix_UB_31      0.0921806000
_diffrn_orient_matrix_UB_32      -0.0195910000
_diffrn_orient_matrix_UB_33      0.0948290000
_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                4053
_reflns_number_total             4682
_reflns_odcompleteness_completeness 98.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (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         0.211
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4682
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      1.057
_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)+(0.0591P)²+0.4558P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1200
_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:
 C00F(H00F), C00G(H00G), C00H(H00H), C00J(H00J), C00K(H00K), C00L(H00L),
 C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C010(H010)
2.b Idealised Me refined as rotating group:
 C00Z(H00A,H00B,H00C)
;
_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
S001 S 0.72925(5) 0.40152(2) 0.11469(3) 0.04659(14) Uani 1 1 d . . . . .
O002 O 0.85701(15) 0.36019(8) 0.08816(10) 0.0618(4) Uani 1 1 d . . . . .
O003 O 0.69677(19) 0.46253(7) 0.06757(10) 0.0629(4) Uani 1 1 d . . . . .
N004 N 0.66360(18) 0.24773(7) 0.11339(11) 0.0474(3) Uani 1 1 d . . . . .
O005 O 0.8541(2) 0.48122(8) 0.81627(11) 0.0760(5) Uani 1 1 d . . . . .
C006 C 0.53827(18) 0.35816(8) 0.10548(11) 0.0418(3) Uani 1 1 d . . . . .
C007 C 0.52482(19) 0.29058(8) 0.11069(12) 0.0421(3) Uani 1 1 d . . . . .
C008 C 0.83350(19) 0.45246(8) 0.52914(13) 0.0437(4) Uani 1 1 d . . . . .
C009 C 0.7382(2) 0.22809(8) 0.03608(13) 0.0467(4) Uani 1 1 d . . . . .
C00A C 0.81437(19) 0.44095(8) 0.42718(12) 0.0424(4) Uani 1 1 d . . . . .
C00B C 0.8649(2) 0.18358(8) 0.06607(15) 0.0506(4) Uani 1 1 d . . . . .
C00C C 0.76761(19) 0.41696(8) 0.23538(13) 0.0448(4) Uani 1 1 d . . . . .
C00D C 0.7379(2) 0.21493(8) 0.19125(13) 0.0484(4) Uani 1 1 d . . . . .
C00E C 0.8642(2) 0.17522(8) 0.16457(15) 0.0525(4) Uani 1 1 d . . . . .
C00F C 0.9389(2) 0.41567(9) 0.59010(14) 0.0547(4) Uani 1 1 d . . . . .
H00F H 1.0044 0.3843 0.5660 0.066 Uiso 1 1 calc R . . . .
C00G C 0.3979(2) 0.39710(9) 0.09885(15) 0.0528(4) Uani 1 1 d . . . . .
H00G H 0.4074 0.4421 0.0934 0.063 Uiso 1 1 calc R . . . .
C00H C 0.3692(2) 0.26352(10) 0.11157(15) 0.0557(5) Uani 1 1 d . . . . .
H00H H 0.3582 0.2185 0.1151 0.067 Uiso 1 1 calc R . . . .
C00I C 0.8555(2) 0.47010(9) 0.72305(14) 0.0527(4) Uani 1 1 d . . . . .
C00J C 0.2441(2) 0.36899(10) 0.10031(15) 0.0582(5) Uani 1 1 d . . . . .
H00J H 0.1503 0.3950 0.0966 0.070 Uiso 1 1 calc R . . . .
C00K C 0.2306(2) 0.30237(11) 0.10729(16) 0.0597(5) Uani 1 1 d . . . . .
H00K H 0.1276 0.2834 0.1091 0.072 Uiso 1 1 calc R . . . .
C00L C 0.9508(3) 0.42375(10) 0.68610(15) 0.0589(5) Uani 1 1 d . . . . .
H00L H 1.0227 0.3980 0.7251 0.071 Uiso 1 1 calc R . . . .
C00M C 0.8696(3) 0.37755(11) 0.29271(16) 0.0667(6) Uani 1 1 d . . . . .
H00M H 0.9235 0.3428 0.2682 0.080 Uiso 1 1 calc R . . . .
C00N C 0.7024(3) 0.24599(10) -0.05588(15) 0.0610(5) Uani 1 1 d . . . . .
H00N H 0.6188 0.2756 -0.0746 0.073 Uiso 1 1 calc R . . . .
C00O C 0.9582(3) 0.15702(10) 0.0004(2) 0.0685(6) Uani 1 1 d . . . . .
H00O H 1.0433 0.1279 0.0186 0.082 Uiso 1 1 calc R . . . .
C00P C 0.9558(3) 0.13656(10) 0.2324(2) 0.0740(7) Uani 1 1 d . . . . .
H00P H 1.0414 0.1105 0.2164 0.089 Uiso 1 1 calc R . . . .
C00Q C 0.7420(3) 0.49986(11) 0.56881(16) 0.0658(6) Uani 1 1 d . . . . .
H00Q H 0.6711 0.5263 0.5302 0.079 Uiso 1 1 calc R . . . .
C00R C 0.7158(3) 0.48071(10) 0.36642(15) 0.0647(5) Uani 1 1 d . . . . .
H00R H 0.6648 0.5165 0.3901 0.078 Uiso 1 1 calc R . . . .
C00S C 0.7015(3) 0.21688(11) 0.28274(15) 0.0638(5) Uani 1 1 d . . . . .
H00S H 0.6189 0.2438 0.3004 0.077 Uiso 1 1 calc R . . . .
C00T C 0.6908(3) 0.46893(10) 0.27203(16) 0.0666(6) Uani 1 1 d . . . . .
H00T H 0.6222 0.4961 0.2332 0.080 Uiso 1 1 calc R . . . .
C00U C 0.8919(3) 0.38974(12) 0.38720(16) 0.0699(6) Uani 1 1 d . . . . .
H00U H 0.9615 0.3626 0.4255 0.084 Uiso 1 1 calc R . . . .
C00V C 0.7536(3) 0.50868(12) 0.66393(17) 0.0721(6) Uani 1 1 d . . . . .
H00V H 0.6916 0.5411 0.6883 0.086 Uiso 1 1 calc R . . . .
C00W C 0.9229(3) 0.17431(11) -0.0909(2) 0.0807(8) Uani 1 1 d . . . . .
H00W H 0.9845 0.1566 -0.1349 0.097 Uiso 1 1 calc R . . . .
C00X C 0.7959(4) 0.21810(12) -0.11940(18) 0.0757(7) Uani 1 1 d . . . . .
H00X H 0.7738 0.2287 -0.1821 0.091 Uiso 1 1 calc R . . . .
C00Y C 0.7939(4) 0.17694(13) 0.34690(17) 0.0810(8) Uani 1 1 d . . . . .
H00Y H 0.7712 0.1768 0.4084 0.097 Uiso 1 1 calc R . . . .
C00Z C 0.9459(4) 0.43919(14) 0.88025(16) 0.0787(7) Uani 1 1 d . . . . .
H00A H 0.9085 0.3952 0.8695 0.118 Uiso 1 1 calc GR . . . .
H00B H 0.9309 0.4518 0.9426 0.118 Uiso 1 1 calc GR . . . .
H00C H 1.0607 0.4420 0.8721 0.118 Uiso 1 1 calc GR . . . .
C010 C 0.9180(4) 0.13760(12) 0.3219(2) 0.0874(9) Uani 1 1 d . . . . .
H010 H 0.9769 0.1114 0.3666 0.105 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
S001 O002 1.4313(14) . ?
S001 O003 1.4350(15) . ?
S001 C006 1.7870(16) . ?
S001 C00C 1.7656(19) . ?
N004 C007 1.431(2) . ?
N004 C009 1.394(2) . ?
N004 C00D 1.389(2) . ?
O005 C00I 1.369(2) . ?
O005 C00Z 1.414(3) . ?
C006 C007 1.394(2) . ?
C006 C00G 1.391(2) . ?
C007 C00H 1.388(2) . ?
C008 C00A 1.483(2) . ?
C008 C00F 1.382(3) . ?
C008 C00Q 1.391(3) . ?
C009 C00B 1.410(2) . ?
C009 C00N 1.378(3) . ?
C00A C00R 1.386(3) . ?
C00A C00U 1.388(3) . ?
C00B C00E 1.436(3) . ?
C00B C00O 1.397(3) . ?
C00C C00M 1.369(3) . ?
C00C C00T 1.374(3) . ?
C00D C00E 1.403(3) . ?
C00D C00S 1.390(3) . ?
C00E C00P 1.407(3) . ?
C00F H00F 0.9300 . ?
C00F C00L 1.390(3) . ?
C00G H00G 0.9300 . ?
C00G C00J 1.385(3) . ?
C00H H00H 0.9300 . ?
C00H C00K 1.380(3) . ?
C00I C00L 1.376(3) . ?
C00I C00V 1.373(3) . ?
C00J H00J 0.9300 . ?
C00J C00K 1.376(3) . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00M C00U 1.380(3) . ?
C00N H00N 0.9300 . ?
C00N C00X 1.385(3) . ?
C00O H00O 0.9300 . ?
C00O C00W 1.365(4) . ?
C00P H00P 0.9300 . ?
C00P C010 1.366(4) . ?
C00Q H00Q 0.9300 . ?
C00Q C00V 1.380(3) . ?
C00R H00R 0.9300 . ?
C00R C00T 1.378(3) . ?
C00S H00S 0.9300 . ?
C00S C00Y 1.392(3) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00W C00X 1.398(4) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Y C010 1.377(4) . ?
C00Z H00A 0.9600 . ?
C00Z H00B 0.9600 . ?
C00Z H00C 0.9600 . ?
C010 H010 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 119.31(9) . . ?
O002 S001 C006 110.02(8) . . ?
O002 S001 C00C 108.71(8) . . ?
O003 S001 C006 106.72(8) . . ?
O003 S001 C00C 108.33(9) . . ?
C00C S001 C006 102.43(8) . . ?
C009 N004 C007 125.08(15) . . ?
C00D N004 C007 126.09(15) . . ?
C00D N004 C009 108.66(14) . . ?
C00I O005 C00Z 118.53(18) . . ?
C007 C006 S001 124.40(12) . . ?
C00G C006 S001 115.09(13) . . ?
C00G C006 C007 120.37(15) . . ?
C006 C007 N004 123.06(14) . . ?
C00H C007 N004 118.48(16) . . ?
C00H C007 C006 118.45(15) . . ?
C00F C008 C00A 122.16(16) . . ?
C00F C008 C00Q 116.32(18) . . ?
C00Q C008 C00A 121.49(16) . . ?
N004 C009 C00B 108.32(17) . . ?
C00N C009 N004 129.35(17) . . ?
C00N C009 C00B 122.33(18) . . ?
C00R C00A C008 121.50(16) . . ?
C00R C00A C00U 116.17(18) . . ?
C00U C00A C008 122.33(16) . . ?
C009 C00B C00E 107.13(16) . . ?
C00O C00B C009 118.9(2) . . ?
C00O C00B C00E 133.99(19) . . ?
C00M C00C S001 121.19(14) . . ?
C00M C00C C00T 119.84(18) . . ?
C00T C00C S001 118.97(15) . . ?
N004 C00D C00E 108.88(17) . . ?
N004 C00D C00S 129.50(18) . . ?
C00S C00D C00E 121.61(19) . . ?
C00D C00E C00B 106.98(16) . . ?
C00D C00E C00P 118.9(2) . . ?
C00P C00E C00B 134.1(2) . . ?
C008 C00F H00F 118.8 . . ?
C008 C00F C00L 122.49(17) . . ?
C00L C00F H00F 118.8 . . ?
C006 C00G H00G 120.0 . . ?
C00J C00G C006 120.09(17) . . ?
C00J C00G H00G 120.0 . . ?
C007 C00H H00H 119.5 . . ?
C00K C00H C007 121.04(18) . . ?
C00K C00H H00H 119.5 . . ?
O005 C00I C00L 124.64(19) . . ?
O005 C00I C00V 116.27(18) . . ?
C00V C00I C00L 119.08(19) . . ?
C00G C00J H00J 120.2 . . ?
C00K C00J C00G 119.70(16) . . ?
C00K C00J H00J 120.1 . . ?
C00H C00K H00K 119.8 . . ?
C00J C00K C00H 120.31(16) . . ?
C00J C00K H00K 119.8 . . ?
C00F C00L H00L 120.2 . . ?
C00I C00L C00F 119.60(18) . . ?
C00I C00L H00L 120.2 . . ?
C00C C00M H00M 120.2 . . ?
C00C C00M C00U 119.54(18) . . ?
C00U C00M H00M 120.2 . . ?
C009 C00N H00N 121.3 . . ?
C009 C00N C00X 117.3(2) . . ?
C00X C00N H00N 121.3 . . ?
C00B C00O H00O 120.5 . . ?
C00W C00O C00B 119.1(2) . . ?
C00W C00O H00O 120.5 . . ?
C00E C00P H00P 120.3 . . ?
C010 C00P C00E 119.4(2) . . ?
C010 C00P H00P 120.3 . . ?
C008 C00Q H00Q 119.1 . . ?
C00V C00Q C008 121.71(19) . . ?
C00V C00Q H00Q 119.1 . . ?
C00A C00R H00R 118.9 . . ?
C00T C00R C00A 122.19(18) . . ?
C00T C00R H00R 118.9 . . ?
C00D C00S H00S 121.4 . . ?
C00D C00S C00Y 117.3(2) . . ?
C00Y C00S H00S 121.4 . . ?
C00C C00T C00R 119.80(18) . . ?
C00C C00T H00T 120.1 . . ?
C00R C00T H00T 120.1 . . ?
C00A C00U H00U 118.8 . . ?
C00M C00U C00A 122.43(18) . . ?
C00M C00U H00U 118.8 . . ?
C00I C00V C00Q 120.74(19) . . ?
C00I C00V H00V 119.6 . . ?
C00Q C00V H00V 119.6 . . ?
C00O C00W H00W 119.4 . . ?
C00O C00W C00X 121.2(2) . . ?
C00X C00W H00W 119.4 . . ?
C00N C00X C00W 121.2(2) . . ?
C00N C00X H00X 119.4 . . ?
C00W C00X H00X 119.4 . . ?
C00S C00Y H00Y 119.0 . . ?
C010 C00Y C00S 121.9(3) . . ?
C010 C00Y H00Y 119.0 . . ?
O005 C00Z H00A 109.5 . . ?
O005 C00Z H00B 109.5 . . ?
O005 C00Z H00C 109.5 . . ?
H00A C00Z H00B 109.5 . . ?
H00A C00Z H00C 109.5 . . ?
H00B C00Z H00C 109.5 . . ?
C00P C010 C00Y 120.9(2) . . ?
C00P C010 H010 119.6 . . ?
C00Y C010 H010 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S001 C006 C007 N004 -7.4(3) . . . . ?
S001 C006 C007 C00H 173.80(14) . . . . ?
S001 C006 C00G C00J -173.86(16) . . . . ?
S001 C00C C00M C00U -177.63(19) . . . . ?
S001 C00C C00T C00R 178.27(19) . . . . ?
O002 S001 C006 C007 24.80(18) . . . . ?
O002 S001 C006 C00G -159.52(14) . . . . ?
O002 S001 C00C C00M -19.29(19) . . . . ?
O002 S001 C00C C00T 161.87(17) . . . . ?
O003 S001 C006 C007 155.60(15) . . . . ?
O003 S001 C006 C00G -28.72(16) . . . . ?
O003 S001 C00C C00M -150.33(17) . . . . ?
O003 S001 C00C C00T 30.82(19) . . . . ?
N004 C007 C00H C00K -178.76(18) . . . . ?
N004 C009 C00B C00E 1.15(19) . . . . ?
N004 C009 C00B C00O -179.89(16) . . . . ?
N004 C009 C00N C00X -179.2(2) . . . . ?
N004 C00D C00E C00B -0.85(19) . . . . ?
N004 C00D C00E C00P -179.27(16) . . . . ?
N004 C00D C00S C00Y 178.06(19) . . . . ?
O005 C00I C00L C00F 178.3(2) . . . . ?
O005 C00I C00V C00Q -177.8(2) . . . . ?
C006 S001 C00C C00M 97.12(18) . . . . ?
C006 S001 C00C C00T -81.72(18) . . . . ?
C006 C007 C00H C00K 0.1(3) . . . . ?
C006 C00G C00J C00K -0.7(3) . . . . ?
C007 N004 C009 C00B -177.09(15) . . . . ?
C007 N004 C009 C00N 2.5(3) . . . . ?
C007 N004 C00D C00E 176.92(16) . . . . ?
C007 N004 C00D C00S -2.2(3) . . . . ?
C007 C006 C00G C00J 2.0(3) . . . . ?
C007 C00H C00K C00J 1.2(3) . . . . ?
C008 C00A C00R C00T -177.0(2) . . . . ?
C008 C00A C00U C00M 177.6(2) . . . . ?
C008 C00F C00L C00I -0.3(3) . . . . ?
C008 C00Q C00V C00I -0.7(4) . . . . ?
C009 N004 C007 C006 -80.4(2) . . . . ?
C009 N004 C007 C00H 98.3(2) . . . . ?
C009 N004 C00D C00E 1.59(19) . . . . ?
C009 N004 C00D C00S -177.56(19) . . . . ?
C009 C00B C00E C00D -0.19(19) . . . . ?
C009 C00B C00E C00P 177.9(2) . . . . ?
C009 C00B C00O C00W -0.8(3) . . . . ?
C009 C00N C00X C00W -0.9(3) . . . . ?
C00A C008 C00F C00L -176.36(18) . . . . ?
C00A C008 C00Q C00V 176.9(2) . . . . ?
C00A C00R C00T C00C -1.2(4) . . . . ?
C00B C009 C00N C00X 0.3(3) . . . . ?
C00B C00E C00P C010 -176.6(2) . . . . ?
C00B C00O C00W C00X 0.2(3) . . . . ?
C00C S001 C006 C007 -90.67(16) . . . . ?
C00C S001 C006 C00G 85.02(15) . . . . ?
C00C C00M C00U C00A 0.0(4) . . . . ?
C00D N004 C007 C006 105.0(2) . . . . ?
C00D N004 C007 C00H -76.3(2) . . . . ?
C00D N004 C009 C00B -1.70(19) . . . . ?
C00D N004 C009 C00N 177.90(19) . . . . ?
C00D C00E C00P C010 1.2(3) . . . . ?
C00D C00S C00Y C010 0.9(3) . . . . ?
C00E C00B C00O C00W 177.9(2) . . . . ?
C00E C00D C00S C00Y -1.0(3) . . . . ?
C00E C00P C010 C00Y -1.4(4) . . . . ?
C00F C008 C00A C00R -176.06(19) . . . . ?
C00F C008 C00A C00U 4.7(3) . . . . ?
C00F C008 C00Q C00V -1.3(3) . . . . ?
C00G C006 C007 N004 177.10(17) . . . . ?
C00G C006 C007 C00H -1.7(3) . . . . ?
C00G C00J C00K C00H -0.9(3) . . . . ?
C00L C00I C00V C00Q 2.2(4) . . . . ?
C00M C00C C00T C00R -0.6(3) . . . . ?
C00N C009 C00B C00E -178.48(17) . . . . ?
C00N C009 C00B C00O 0.5(3) . . . . ?
C00O C00B C00E C00D -178.9(2) . . . . ?
C00O C00B C00E C00P -0.9(4) . . . . ?
C00O C00W C00X C00N 0.6(4) . . . . ?
C00Q C008 C00A C00R 5.9(3) . . . . ?
C00Q C008 C00A C00U -173.4(2) . . . . ?
C00Q C008 C00F C00L 1.8(3) . . . . ?
C00R C00A C00U C00M -1.7(4) . . . . ?
C00S C00D C00E C00B 178.37(17) . . . . ?
C00S C00D C00E C00P 0.0(3) . . . . ?
C00S C00Y C010 C00P 0.3(4) . . . . ?
C00T C00C C00M C00U 1.2(3) . . . . ?
C00U C00A C00R C00T 2.3(3) . . . . ?
C00V C00I C00L C00F -1.7(3) . . . . ?
C00Z O005 C00I C00L -5.4(3) . . . . ?
C00Z O005 C00I C00V 174.6(2) . . . . ?

_shelx_SHELXL_version_number     2014/7

_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 1.632
_oxdiff_exptl_absorpt_empirical_full_min 0.839
####################################################################### 
# 
# 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_17122801_pl
_database_code_depnum_ccdc_archive 'CCDC 1970408'
loop_
_audit_author_name
_audit_author_address
'zhan yang'
;School of chemistry, Sun Yat Sen University
China
;
_audit_update_record             
;
2019-12-06 deposited with the CCDC.	2020-05-05 downloaded from the CCDC.
;
_audit_creation_date             2018-04-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        2CzP
_chemical_formula_moiety         '4(C30 H21 N O2 S)'
_chemical_formula_sum            'C127 H0.25 N0.25 O9 S4'
_chemical_formula_weight         1801.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S'
_chemical_oxdiff_usercomment     2CzSPh
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'
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'
N N 0.0311 0.0180 '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'

_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                   8.5537(5)
_cell_length_b                   15.3853(10)
_cell_length_c                   72.200(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.278(7)
_cell_angle_gamma                90
_cell_volume                     9499.2(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4497
_cell_measurement_temperature    290.00(10)
_cell_measurement_theta_max      70.2130
_cell_measurement_theta_min      3.6870
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.435
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (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    1.259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_unetI/netI     0.0972
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       83
_diffrn_reflns_limit_l_min       -90
_diffrn_reflns_number            31956
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.965
_diffrn_reflns_theta_min         3.674
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      290.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5826
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     13.00 110.50   0.75    5.50    --   40.84  77.00  30.00  130
  2  ω    142.75 178.00   0.75   22.00    --  110.50 125.00  90.00   47
  3  ω     99.00 125.25   0.75   22.00    --  110.50 125.00  90.00   35
  4  ω     46.00 125.50   0.75   22.00    --  110.50 -30.00  30.00  106
  5  ω     84.00 176.25   0.75   22.00    --  110.50  30.00-150.00  123
  6  ω     36.00 118.50   0.75   22.00    --  110.50-125.00 -60.00  110
  7  ω     27.00 107.25   0.75   22.00    --  110.50 -94.00  90.00  107
  8  ω    -69.00  30.00   0.75    5.50    --  -40.84  77.00 -60.00  132
;
_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      0.0508873000
_diffrn_orient_matrix_UB_12      0.0889915000
_diffrn_orient_matrix_UB_13      -0.0075149000
_diffrn_orient_matrix_UB_21      0.0517961000
_diffrn_orient_matrix_UB_22      -0.0437294000
_diffrn_orient_matrix_UB_23      -0.0180606000
_diffrn_orient_matrix_UB_31      -0.1649669000
_diffrn_orient_matrix_UB_32      0.0136818000
_diffrn_orient_matrix_UB_33      -0.0085303000
_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                11813
_reflns_number_total             18648
_reflns_odcompleteness_completeness 98.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.79
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.391
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1225
_refine_ls_number_reflns         18648
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1907
_refine_ls_R_factor_gt           0.1596
_refine_ls_restrained_S_all      1.391
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4300
_refine_ls_wR_factor_ref         0.4535
_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:
 C00K(H00K), C00U(H00U), C00V(H00V), C011(H011), C016(H016), C01D(H01D),
 C01E(H01E), C01Q(H01Q), C01S(H01S), C01W(H01W), C01X(H01X), C026(H026),
 C02C(H02C), C02H(H02H), C02I(H02I), C02O(H02O), C02T(H02T), C03C(H03C),
 C03I(H03I), C03M(H03M), C03U(H03U), C00S(H00S), C00Z(H00Z), C010(H010),
 C01B(H01B), C01F(H01F), C01K(H01K), C01O(H01O), C01T(H01T), C022(H022),
 C023(H023), C025(H025), C027(H027), C028(H028), C029(H029), C02D(H02D),
 C02R(H02R), C02W(H02W), C03A(H03A), C03G(H03G), C03W(H03W), C03X(H03X),
 C01P(H01P), C01Y(H01Y), C020(H020), C02B(H02B), C02E(H02E), C02P(H02P),
 C02V(H02V), C02X(H02X), C030(H030), C031(H031), C033(H033), C035(H035),
 C039(H039), C03H(H03H), C03J(H03J), C03O(H03O), C03S(H03S), C03T(H03T),
 C03Y(H03Y), C040(H040), C04E(H04E), C00X(H00X), C017(H017), C01G(H01G),
 C01J(H01J), C01Z(H01Z), C021(H021), C02A(H02A), C02J(H02J), C02N(H02N),
 C02S(H02S), C02U(H02U), C02Y(H02Y), C032(H032), C03D(H03D), C03K(H03K),
 C03N(H03N), C03P(H03P), C043(H043), C047(H047), C049(H049), C058(H058)
;
_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
S002 S 0.7141(2) -0.02270(13) -0.21621(3) 0.0610(4) Uani 1 1 d . . . . .
O008 O 0.8458(7) -0.0746(4) -0.22202(8) 0.0710(14) Uani 1 1 d . . . . .
O00B O 0.6790(9) 0.0566(4) -0.22594(9) 0.0805(17) Uani 1 1 d . . . . .
N00G N 0.6602(7) -0.2129(4) -0.20205(8) 0.0521(12) Uani 1 1 d . . . . .
C00J C 0.7391(8) 0.0023(4) -0.19256(11) 0.0555(15) Uani 1 1 d . . . . .
C00K C 0.8566(8) -0.0362(5) -0.18224(11) 0.0588(16) Uani 1 1 d . . . . .
H00K H 0.9251 -0.0745 -0.1878 0.071 Uiso 1 1 calc R . . . .
C00N C 0.8705(9) -0.3046(4) -0.19771(10) 0.0549(15) Uani 1 1 d . . . . .
C00Q C 0.7702(9) 0.0401(5) -0.15477(11) 0.0592(16) Uani 1 1 d . . . . .
C00R C 0.7774(9) 0.0531(6) -0.13449(12) 0.0661(19) Uani 1 1 d . . . . .
C00U C 0.8999(11) -0.3369(6) -0.23533(13) 0.070(2) Uani 1 1 d . . . . .
H00U H 0.9120 -0.3482 -0.2479 0.084 Uiso 1 1 calc R . . . .
C00V C 0.8732(8) -0.0180(5) -0.16355(12) 0.0624(17) Uani 1 1 d . . . . .
H00V H 0.9531 -0.0444 -0.1567 0.075 Uiso 1 1 calc R . . . .
C00W C 0.5305(8) -0.1725(4) -0.21102(9) 0.0513(14) Uani 1 1 d . . . . .
C011 C 0.6398(10) 0.0648(6) -0.18465(12) 0.0677(19) Uani 1 1 d . . . . .
H011 H 0.5642 0.0934 -0.1918 0.081 Uiso 1 1 calc R . . . .
C016 C 0.6093(9) -0.1838(5) -0.16867(10) 0.0555(15) Uani 1 1 d . . . . .
H016 H 0.5260 -0.1464 -0.1711 0.067 Uiso 1 1 calc R . . . .
C018 C 0.8180(8) -0.2765(4) -0.17977(10) 0.0539(15) Uani 1 1 d . . . . .
C01A C 0.6883(8) -0.2227(4) -0.18296(9) 0.0510(14) Uani 1 1 d . . . . .
C01D C 0.9990(10) -0.3763(5) -0.22244(15) 0.075(2) Uani 1 1 d . . . . .
H01D H 1.0754 -0.4143 -0.2265 0.090 Uiso 1 1 calc R . . . .
C01E C 0.4113(10) -0.0489(6) -0.22601(11) 0.0652(18) Uani 1 1 d . . . . .
H01E H 0.4184 0.0078 -0.2304 0.078 Uiso 1 1 calc R . . . .
C01L C 0.5382(9) -0.0862(5) -0.21757(10) 0.0561(15) Uani 1 1 d . . . . .
C01Q C 0.8203(12) -0.0155(7) -0.12248(13) 0.078(2) Uani 1 1 d . . . . .
H01Q H 0.8490 -0.0689 -0.1274 0.094 Uiso 1 1 calc R . . . .
C01S C 0.9880(9) -0.3612(5) -0.20386(13) 0.0659(19) Uani 1 1 d . . . . .
H01S H 1.0567 -0.3878 -0.1954 0.079 Uiso 1 1 calc R . . . .
C01W C 0.6583(10) 0.0819(5) -0.16601(12) 0.0668(19) Uani 1 1 d . . . . .
H01W H 0.5937 0.1231 -0.1607 0.080 Uiso 1 1 calc R . . . .
C01X C 0.6568(11) -0.2016(6) -0.15063(11) 0.070(2) Uani 1 1 d . . . . .
H01X H 0.6028 -0.1780 -0.1408 0.084 Uiso 1 1 calc R . . . .
C026 C 0.8664(10) -0.2927(5) -0.16161(11) 0.0621(17) Uani 1 1 d . . . . .
H026 H 0.9521 -0.3285 -0.1592 0.075 Uiso 1 1 calc R . . . .
C02C C 0.7364(12) 0.1326(7) -0.12650(14) 0.081(2) Uani 1 1 d . . . . .
H02C H 0.7075 0.1786 -0.1342 0.097 Uiso 1 1 calc R . . . .
C02H C 0.7808(10) -0.2796(6) -0.22974(11) 0.0660(18) Uani 1 1 d . . . . .
H02H H 0.7141 -0.2525 -0.2383 0.079 Uiso 1 1 calc R . . . .
C02I C 0.3929(10) -0.2177(5) -0.21317(11) 0.0632(18) Uani 1 1 d . . . . .
H02I H 0.3870 -0.2744 -0.2088 0.076 Uiso 1 1 calc R . . . .
C02O C 0.7375(12) 0.1447(9) -0.10786(17) 0.097(3) Uani 1 1 d . . . . .
H02O H 0.7142 0.1990 -0.1030 0.116 Uiso 1 1 calc R . . . .
C02Q C 0.7689(8) -0.2662(4) -0.21127(10) 0.0511(14) Uani 1 1 d . . . . .
C02T C 0.2697(11) -0.0942(6) -0.22830(12) 0.072(2) Uani 1 1 d . . . . .
H02T H 0.1835 -0.0676 -0.2340 0.086 Uiso 1 1 calc R . . . .
C03C C 0.7884(11) -0.2560(6) -0.14720(11) 0.069(2) Uani 1 1 d . . . . .
H03C H 0.8218 -0.2668 -0.1351 0.083 Uiso 1 1 calc R . . . .
C03I C 0.7743(13) 0.0744(9) -0.09595(16) 0.093(3) Uani 1 1 d . . . . .
H03I H 0.7677 0.0810 -0.0832 0.111 Uiso 1 1 calc R . . . .
C03M C 0.2604(11) -0.1798(6) -0.22193(12) 0.071(2) Uani 1 1 d . . . . .
H03M H 0.1682 -0.2113 -0.2234 0.085 Uiso 1 1 calc R . . . .
C03U C 0.8205(13) -0.0045(8) -0.10333(15) 0.091(3) Uani 1 1 d . . . . .
H03U H 0.8513 -0.0497 -0.0955 0.109 Uiso 1 1 calc R . . . .
S001 S 0.3911(2) -0.51892(12) -0.21707(3) 0.0596(4) Uani 1 1 d . . . . .
O00A O 0.4271(10) -0.4386(4) -0.22642(9) 0.087(2) Uani 1 1 d . . . . .
O00D O 0.2603(7) -0.5681(4) -0.22318(9) 0.0736(15) Uani 1 1 d . . . . .
N00C N 0.4406(7) -0.7108(4) -0.20280(8) 0.0516(12) Uani 1 1 d . . . . .
C00E C 0.2379(9) -0.8044(4) -0.19866(11) 0.0568(15) Uani 1 1 d . . . . .
C00I C 0.3738(8) -0.4956(5) -0.19314(10) 0.0535(14) Uani 1 1 d . . . . .
C00L C 0.4238(8) -0.7210(4) -0.18378(10) 0.0509(14) Uani 1 1 d . . . . .
C00O C 0.5684(8) -0.6723(4) -0.21194(9) 0.0514(14) Uani 1 1 d . . . . .
C00P C 0.2966(9) -0.7763(4) -0.18081(10) 0.0559(15) Uani 1 1 d . . . . .
C00S C 0.4740(9) -0.4345(5) -0.18488(11) 0.0601(17) Uani 1 1 d . . . . .
H00S H 0.5468 -0.4051 -0.1919 0.072 Uiso 1 1 calc R . . . .
C00Y C 0.3519(8) -0.4618(5) -0.15556(11) 0.0577(16) Uani 1 1 d . . . . .
C00Z C 0.5098(8) -0.6840(5) -0.16930(10) 0.0554(15) Uani 1 1 d . . . . .
H00Z H 0.5942 -0.6476 -0.1716 0.066 Uiso 1 1 calc R . . . .
C010 C 0.2558(10) -0.7935(6) -0.16236(11) 0.0663(19) Uani 1 1 d . . . . .
H010 H 0.1723 -0.8301 -0.1599 0.080 Uiso 1 1 calc R . . . .
C012 C 0.5602(8) -0.5856(5) -0.21876(9) 0.0520(14) Uani 1 1 d . . . . .
C019 C 0.3540(9) -0.4488(6) -0.13519(12) 0.0654(18) Uani 1 1 d . . . . .
C01B C 0.4636(9) -0.4187(5) -0.16646(11) 0.0618(17) Uani 1 1 d . . . . .
H01B H 0.5311 -0.3786 -0.1609 0.074 Uiso 1 1 calc R . . . .
C01F C 0.2469(9) -0.5194(6) -0.16463(11) 0.0629(17) Uani 1 1 d . . . . .
H01F H 0.1698 -0.5469 -0.1579 0.075 Uiso 1 1 calc R . . . .
C01K C 0.0932(11) -0.8720(6) -0.22325(14) 0.075(2) Uani 1 1 d . . . . .
H01K H 0.0136 -0.9087 -0.2274 0.090 Uiso 1 1 calc R . . . .
C01O C 0.2571(8) -0.5351(5) -0.18324(11) 0.0576(16) Uani 1 1 d . . . . .
H01O H 0.1861 -0.5721 -0.1892 0.069 Uiso 1 1 calc R . . . .
C01T C 0.1875(12) -0.8303(6) -0.23645(14) 0.076(2) Uani 1 1 d . . . . .
H01T H 0.1697 -0.8405 -0.2490 0.091 Uiso 1 1 calc R . . . .
C022 C 0.3990(12) -0.3699(6) -0.12708(14) 0.077(2) Uani 1 1 d . . . . .
H022 H 0.4280 -0.3238 -0.1346 0.092 Uiso 1 1 calc R . . . .
C023 C 0.4669(10) -0.7024(5) -0.15156(11) 0.0664(19) Uani 1 1 d . . . . .
H023 H 0.5239 -0.6787 -0.1417 0.080 Uiso 1 1 calc R . . . .
C025 C 0.3397(11) -0.7560(6) -0.14803(11) 0.070(2) Uani 1 1 d . . . . .
H025 H 0.3114 -0.7665 -0.1359 0.084 Uiso 1 1 calc R . . . .
C027 C 0.6906(10) -0.5494(5) -0.22741(10) 0.0619(17) Uani 1 1 d . . . . .
H027 H 0.6862 -0.4925 -0.2317 0.074 Uiso 1 1 calc R . . . .
C028 C 0.4009(15) -0.3596(10) -0.10825(16) 0.101(4) Uani 1 1 d . . . . .
H028 H 0.4298 -0.3064 -0.1031 0.121 Uiso 1 1 calc R . . . .
C029 C 0.1147(10) -0.8604(5) -0.20460(13) 0.0666(19) Uani 1 1 d . . . . .
H029 H 0.0511 -0.8880 -0.1961 0.080 Uiso 1 1 calc R . . . .
C02D C 0.3035(10) -0.7757(5) -0.23087(11) 0.0633(17) Uani 1 1 d . . . . .
H02D H 0.3654 -0.7476 -0.2394 0.076 Uiso 1 1 calc R . . . .
C02L C 0.3272(8) -0.7629(4) -0.21194(10) 0.0534(14) Uani 1 1 d . . . . .
C02R C 0.3077(12) -0.5150(7) -0.12335(14) 0.081(2) Uani 1 1 d . . . . .
H02R H 0.2697 -0.5669 -0.1283 0.097 Uiso 1 1 calc R . . . .
C02W C 0.8260(10) -0.5977(6) -0.22958(11) 0.070(2) Uani 1 1 d . . . . .
H02W H 0.9120 -0.5736 -0.2353 0.083 Uiso 1 1 calc R . . . .
C03A C 0.8310(9) -0.6821(5) -0.22305(11) 0.0642(18) Uani 1 1 d . . . . .
H03A H 0.9212 -0.7148 -0.2246 0.077 Uiso 1 1 calc R . . . .
C03G C 0.7030(9) -0.7195(5) -0.21421(11) 0.0617(17) Uani 1 1 d . . . . .
H03G H 0.7093 -0.7764 -0.2099 0.074 Uiso 1 1 calc R . . . .
C03W C 0.3596(12) -0.4288(9) -0.09655(15) 0.093(3) Uani 1 1 d . . . . .
H03W H 0.3619 -0.4216 -0.0838 0.111 Uiso 1 1 calc R . . . .
C03X C 0.3172(13) -0.5048(9) -0.10400(15) 0.093(3) Uani 1 1 d . . . . .
H03X H 0.2939 -0.5514 -0.0963 0.112 Uiso 1 1 calc R . . . .
S004 S 0.2737(3) -0.14591(15) -0.05515(3) 0.0712(5) Uani 1 1 d . . . . .
O00T O 0.4071(8) -0.1050(5) -0.04678(10) 0.0878(19) Uani 1 1 d . . . . .
O01C O 0.2455(10) -0.2354(5) -0.05156(11) 0.095(2) Uani 1 1 d . . . . .
C00F C 0.2656(9) -0.1055(6) -0.13831(12) 0.0633(17) Uani 1 1 d . . . . .
C01H C 0.2755(9) -0.1155(5) -0.11777(12) 0.0633(17) Uani 1 1 d . . . . .
C01P C 0.2118(10) -0.1704(6) -0.15005(13) 0.071(2) Uani 1 1 d . . . . .
H01P H 0.1835 -0.2234 -0.1449 0.085 Uiso 1 1 calc R . . . .
N01R N 0.2226(9) 0.0562(5) -0.05030(10) 0.0704(17) Uani 1 1 d . . . . .
C01Y C 0.3936(10) -0.0773(6) -0.10702(12) 0.069(2) Uani 1 1 d . . . . .
H01Y H 0.4697 -0.0445 -0.1128 0.083 Uiso 1 1 calc R . . . .
C020 C 0.3085(10) -0.0261(6) -0.14666(13) 0.070(2) Uani 1 1 d . . . . .
H020 H 0.3461 0.0195 -0.1394 0.084 Uiso 1 1 calc R . . . .
C02B C 0.2417(10) -0.0821(6) -0.17694(12) 0.070(2) Uani 1 1 d . . . . .
H02B H 0.2350 -0.0751 -0.1897 0.084 Uiso 1 1 calc R . . . .
C02E C 0.2943(11) -0.0161(6) -0.16576(13) 0.072(2) Uani 1 1 d . . . . .
H02E H 0.3212 0.0367 -0.1711 0.087 Uiso 1 1 calc R . . . .
C02K C 0.2799(9) -0.1339(5) -0.07946(13) 0.0659(19) Uani 1 1 d . . . . .
C02P C -0.0361(12) -0.1404(6) -0.04789(14) 0.079(2) Uani 1 1 d . . . . .
H02P H -0.0300 -0.2005 -0.0489 0.095 Uiso 1 1 calc R . . . .
C02V C 0.4011(11) -0.0868(7) -0.08796(13) 0.075(2) Uani 1 1 d . . . . .
H02V H 0.4830 -0.0630 -0.0810 0.090 Uiso 1 1 calc R . . . .
C02X C 0.1628(11) -0.1732(6) -0.09012(13) 0.075(2) Uani 1 1 d . . . . .
H02X H 0.0865 -0.2063 -0.0845 0.090 Uiso 1 1 calc R . . . .
C02Z C 0.0992(10) -0.0897(5) -0.04967(11) 0.0614(17) Uani 1 1 d . . . . .
C030 C 0.3667(14) 0.2109(8) -0.09338(16) 0.091(3) Uani 1 1 d . . . . .
H030 H 0.4018 0.2473 -0.1027 0.109 Uiso 1 1 calc R . . . .
C031 C 0.1981(10) -0.1606(7) -0.16868(13) 0.074(2) Uani 1 1 d . . . . .
H031 H 0.1599 -0.2060 -0.1760 0.089 Uiso 1 1 calc R . . . .
C033 C 0.1593(11) -0.1633(7) -0.10896(13) 0.076(2) Uani 1 1 d . . . . .
H033 H 0.0790 -0.1886 -0.1160 0.092 Uiso 1 1 calc R . . . .
C034 C 0.2573(11) 0.1035(5) -0.06598(12) 0.0663(19) Uani 1 1 d . . . . .
C035 C 0.4352(14) 0.2161(6) -0.07546(15) 0.085(3) Uani 1 1 d . . . . .
H035 H 0.5143 0.2560 -0.0728 0.102 Uiso 1 1 calc R . . . .
C038 C 0.3820(10) 0.1600(5) -0.06174(13) 0.0686(19) Uani 1 1 d . . . . .
C039 C -0.1875(13) -0.0101(7) -0.04340(15) 0.084(3) Uani 1 1 d . . . . .
H039 H -0.2822 0.0174 -0.0412 0.101 Uiso 1 1 calc R . . . .
C03E C 0.0929(10) 0.0003(5) -0.04851(12) 0.0637(18) Uani 1 1 d . . . . .
C03H C 0.2515(14) 0.1540(7) -0.09717(15) 0.089(3) Uani 1 1 d . . . . .
H03H H 0.2110 0.1515 -0.1092 0.106 Uiso 1 1 calc R . . . .
C03J C 0.1893(12) 0.0984(7) -0.08388(14) 0.079(2) Uani 1 1 d . . . . .
H03J H 0.1078 0.0602 -0.0867 0.094 Uiso 1 1 calc R . . . .
C03O C 0.5272(12) 0.1852(6) -0.02995(16) 0.085(3) Uani 1 1 d . . . . .
H03O H 0.5976 0.2268 -0.0340 0.102 Uiso 1 1 calc R . . . .
C03Q C 0.3196(11) 0.0849(6) -0.03587(13) 0.071(2) Uani 1 1 d . . . . .
C03S C -0.0533(12) 0.0393(6) -0.04550(14) 0.079(2) Uani 1 1 d . . . . .
H03S H -0.0601 0.0996 -0.0449 0.095 Uiso 1 1 calc R . . . .
C03T C 0.4263(12) 0.0998(7) -0.00547(15) 0.082(3) Uani 1 1 d . . . . .
H03T H 0.4252 0.0861 0.0071 0.099 Uiso 1 1 calc R . . . .
C03Y C -0.1815(12) -0.1004(7) -0.04456(15) 0.086(3) Uani 1 1 d . . . . .
H03Y H -0.2712 -0.1337 -0.0432 0.103 Uiso 1 1 calc R . . . .
C03Z C 0.4219(10) 0.1485(6) -0.04204(13) 0.0693(19) Uani 1 1 d . . . . .
C040 C 0.5280(13) 0.1594(8) -0.01145(16) 0.095(3) Uani 1 1 d . . . . .
H040 H 0.6000 0.1838 -0.0031 0.113 Uiso 1 1 calc R . . . .
C04E C 0.3239(14) 0.0584(7) -0.01745(14) 0.085(3) Uani 1 1 d . . . . .
H04E H 0.2593 0.0140 -0.0134 0.103 Uiso 1 1 calc R . . . .
S013 S -0.1315(3) -0.65222(13) -0.05654(3) 0.0655(5) Uani 1 1 d . . . . .
O1 O -0.2679(7) -0.6148(5) -0.04900(9) 0.0801(17) Uani 1 1 d . . . . .
O00M O -0.0995(10) -0.7421(4) -0.05294(10) 0.0882(19) Uani 1 1 d . . . . .
C00X C -0.0781(10) -0.6619(7) -0.16987(12) 0.073(2) Uani 1 1 d . . . . .
H00X H -0.0438 -0.7073 -0.1772 0.088 Uiso 1 1 calc R . . . .
N014 N -0.0909(8) -0.4501(5) -0.05117(9) 0.0644(15) Uani 1 1 d . . . . .
C015 C -0.1336(9) -0.6057(5) -0.13967(11) 0.0610(17) Uani 1 1 d . . . . .
C017 C -0.1750(10) -0.5269(6) -0.14794(13) 0.071(2) Uani 1 1 d . . . . .
H017 H -0.2073 -0.4808 -0.1406 0.085 Uiso 1 1 calc R . . . .
C01G C -0.0861(9) -0.6722(6) -0.15109(11) 0.0633(18) Uani 1 1 d . . . . .
H01G H -0.0587 -0.7255 -0.1459 0.076 Uiso 1 1 calc R . . . .
C01I C -0.1411(9) -0.6387(5) -0.08088(11) 0.0614(17) Uani 1 1 d . . . . .
C01J C -0.0237(10) -0.6660(6) -0.10998(12) 0.0687(19) Uani 1 1 d . . . . .
H01J H 0.0548 -0.6920 -0.1167 0.082 Uiso 1 1 calc R . . . .
C01M C -0.1368(10) -0.6176(5) -0.11915(11) 0.0628(17) Uani 1 1 d . . . . .
C01Z C -0.0560(13) -0.3972(7) -0.08346(13) 0.079(2) Uani 1 1 d . . . . .
H01Z H 0.0264 -0.4340 -0.0863 0.094 Uiso 1 1 calc R . . . .
C021 C -0.1212(11) -0.5837(7) -0.17780(12) 0.076(2) Uani 1 1 d . . . . .
H021 H -0.1185 -0.5765 -0.1906 0.091 Uiso 1 1 calc R . . . .
C024 C -0.1268(10) -0.3970(5) -0.06611(11) 0.0636(18) Uani 1 1 d . . . . .
C02A C -0.0242(10) -0.6765(6) -0.09126(12) 0.0679(19) Uani 1 1 d . . . . .
H02A H 0.0540 -0.7090 -0.0854 0.081 Uiso 1 1 calc R . . . .
C02F C 0.0396(10) -0.5941(5) -0.05012(10) 0.0606(17) Uani 1 1 d . . . . .
C02G C 0.0454(10) -0.5030(5) -0.04933(10) 0.0595(17) Uani 1 1 d . . . . .
C02J C -0.2518(10) -0.5790(6) -0.10860(12) 0.0683(19) Uani 1 1 d . . . . .
H02J H -0.3299 -0.5462 -0.1144 0.082 Uiso 1 1 calc R . . . .
C02M C -0.1894(12) -0.4280(6) -0.03669(12) 0.070(2) Uani 1 1 d . . . . .
C02N C 0.3161(13) -0.6000(7) -0.04477(13) 0.083(3) Uani 1 1 d . . . . .
H02N H 0.4058 -0.6336 -0.0432 0.099 Uiso 1 1 calc R . . . .
C02S C -0.2380(17) -0.2819(8) -0.09225(17) 0.103(4) Uani 1 1 d . . . . .
H02S H -0.2747 -0.2430 -0.1012 0.124 Uiso 1 1 calc R . . . .
C02U C -0.2511(10) -0.5892(6) -0.08927(12) 0.069(2) Uani 1 1 d . . . . .
H02U H -0.3267 -0.5617 -0.0823 0.083 Uiso 1 1 calc R . . . .
C02Y C -0.1683(10) -0.5167(6) -0.16672(12) 0.070(2) Uani 1 1 d . . . . .
H02Y H -0.1961 -0.4637 -0.1720 0.084 Uiso 1 1 calc R . . . .
C032 C -0.1192(15) -0.3378(8) -0.09610(14) 0.091(3) Uani 1 1 d . . . . .
H032 H -0.0779 -0.3361 -0.1079 0.109 Uiso 1 1 calc R . . . .
C03D C -0.3027(12) -0.2836(7) -0.07507(17) 0.089(3) Uani 1 1 d . . . . .
H03D H -0.3834 -0.2454 -0.0724 0.107 Uiso 1 1 calc R . . . .
C03F C -0.2488(10) -0.3424(5) -0.06139(12) 0.067(2) Uani 1 1 d . . . . .
C03K C 0.3282(12) -0.5128(8) -0.04429(13) 0.083(3) Uani 1 1 d . . . . .
H03K H 0.4250 -0.4859 -0.0427 0.100 Uiso 1 1 calc R . . . .
C03N C -0.3979(14) -0.3284(7) -0.03044(16) 0.087(3) Uani 1 1 d . . . . .
H03N H -0.4656 -0.2839 -0.0341 0.105 Uiso 1 1 calc R . . . .
C03P C 0.1908(11) -0.4636(6) -0.04625(12) 0.071(2) Uani 1 1 d . . . . .
H03P H 0.1966 -0.4034 -0.0455 0.085 Uiso 1 1 calc R . . . .
C043 C -0.3061(18) -0.4285(9) -0.00762(16) 0.106(4) Uani 1 1 d . . . . .
H043 H -0.3156 -0.4500 0.0043 0.127 Uiso 1 1 calc R . . . .
C046 C -0.2885(11) -0.3616(5) -0.04274(13) 0.070(2) Uani 1 1 d . . . . .
C047 C 0.1750(12) -0.6402(6) -0.04748(12) 0.074(2) Uani 1 1 d . . . . .
H047 H 0.1710 -0.7006 -0.0475 0.089 Uiso 1 1 calc R . . . .
C049 C -0.1923(16) -0.4648(7) -0.01969(13) 0.092(3) Uani 1 1 d . . . . .
H049 H -0.1260 -0.5100 -0.0161 0.110 Uiso 1 1 calc R . . . .
C058 C -0.4029(17) -0.3608(11) -0.0139(2) 0.125(5) Uani 1 1 d . . . . .
H058 H -0.4748 -0.3378 -0.0057 0.150 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
S002 O008 1.450(6) . ?
S002 O00B 1.436(6) . ?
S002 C00J 1.759(8) . ?
S002 C01L 1.795(8) . ?
N00G C00W 1.416(9) . ?
N00G C01A 1.402(8) . ?
N00G C02Q 1.417(8) . ?
C00J C00K 1.372(10) . ?
C00J C011 1.411(11) . ?
C00K H00K 0.9300 . ?
C00K C00V 1.382(11) . ?
C00N C018 1.447(11) . ?
C00N C01S 1.409(11) . ?
C00N C02Q 1.423(10) . ?
C00Q C00R 1.478(12) . ?
C00Q C00V 1.415(11) . ?
C00Q C01W 1.398(11) . ?
C00R C01Q 1.410(13) . ?
C00R C02C 1.401(13) . ?
C00U H00U 0.9300 . ?
C00U C01D 1.385(14) . ?
C00U C02H 1.412(12) . ?
C00V H00V 0.9300 . ?
C00W C01L 1.411(10) . ?
C00W C02I 1.373(11) . ?
C011 H011 0.9300 . ?
C011 C01W 1.377(12) . ?
C016 H016 0.9300 . ?
C016 C01A 1.382(10) . ?
C016 C01X 1.383(11) . ?
C018 C01A 1.399(10) . ?
C018 C026 1.388(10) . ?
C01D H01D 0.9300 . ?
C01D C01S 1.366(13) . ?
C01E H01E 0.9300 . ?
C01E C01L 1.360(11) . ?
C01E C02T 1.403(13) . ?
C01Q H01Q 0.9300 . ?
C01Q C03U 1.393(14) . ?
C01S H01S 0.9300 . ?
C01W H01W 0.9300 . ?
C01X H01X 0.9300 . ?
C01X C03C 1.420(14) . ?
C026 H026 0.9300 . ?
C026 C03C 1.370(13) . ?
C02C H02C 0.9300 . ?
C02C C02O 1.359(15) . ?
C02H H02H 0.9300 . ?
C02H C02Q 1.356(10) . ?
C02I H02I 0.9300 . ?
C02I C03M 1.413(12) . ?
C02O H02O 0.9300 . ?
C02O C03I 1.413(18) . ?
C02T H02T 0.9300 . ?
C02T C03M 1.398(13) . ?
C03C H03C 0.9300 . ?
C03I H03I 0.9300 . ?
C03I C03U 1.386(17) . ?
C03M H03M 0.9300 . ?
C03U H03U 0.9300 . ?
S001 O00A 1.445(7) . ?
S001 O00D 1.413(7) . ?
S001 C00I 1.775(7) . ?
S001 C012 1.779(7) . ?
N00C C00L 1.393(9) . ?
N00C C00O 1.419(9) . ?
N00C C02L 1.411(9) . ?
C00E C00P 1.440(11) . ?
C00E C029 1.420(11) . ?
C00E C02L 1.394(10) . ?
C00I C00S 1.396(10) . ?
C00I C01O 1.382(10) . ?
C00L C00P 1.400(10) . ?
C00L C00Z 1.388(10) . ?
C00O C012 1.423(9) . ?
C00O C03G 1.375(11) . ?
C00P C010 1.409(10) . ?
C00S H00S 0.9300 . ?
C00S C01B 1.357(11) . ?
C00Y C019 1.484(12) . ?
C00Y C01B 1.417(10) . ?
C00Y C01F 1.412(11) . ?
C00Z H00Z 0.9300 . ?
C00Z C023 1.370(11) . ?
C010 H010 0.9300 . ?
C010 C025 1.373(13) . ?
C012 C027 1.406(10) . ?
C019 C022 1.398(12) . ?
C019 C02R 1.393(13) . ?
C01B H01B 0.9300 . ?
C01F H01F 0.9300 . ?
C01F C01O 1.370(11) . ?
C01K H01K 0.9300 . ?
C01K C01T 1.415(14) . ?
C01K C029 1.367(13) . ?
C01O H01O 0.9300 . ?
C01T H01T 0.9300 . ?
C01T C02D 1.355(13) . ?
C022 H022 0.9300 . ?
C022 C028 1.368(14) . ?
C023 H023 0.9300 . ?
C023 C025 1.393(13) . ?
C025 H025 0.9300 . ?
C027 H027 0.9300 . ?
C027 C02W 1.387(12) . ?
C028 H028 0.9300 . ?
C028 C03W 1.409(19) . ?
C029 H029 0.9300 . ?
C02D H02D 0.9300 . ?
C02D C02L 1.391(10) . ?
C02R H02R 0.9300 . ?
C02R C03X 1.407(14) . ?
C02W H02W 0.9300 . ?
C02W C03A 1.382(13) . ?
C03A H03A 0.9300 . ?
C03A C03G 1.403(11) . ?
C03G H03G 0.9300 . ?
C03W H03W 0.9300 . ?
C03W C03X 1.334(17) . ?
C03X H03X 0.9300 . ?
S004 O00T 1.426(7) . ?
S004 O01C 1.423(8) . ?
S004 C02K 1.767(9) . ?
S004 C02Z 1.777(9) . ?
C00F C01H 1.491(11) . ?
C00F C01P 1.382(12) . ?
C00F C020 1.415(12) . ?
C01H C01Y 1.390(12) . ?
C01H C033 1.400(12) . ?
C01P H01P 0.9300 . ?
C01P C031 1.356(13) . ?
N01R C034 1.383(11) . ?
N01R C03E 1.412(11) . ?
N01R C03Q 1.389(11) . ?
C01Y H01Y 0.9300 . ?
C01Y C02V 1.384(13) . ?
C020 H020 0.9300 . ?
C020 C02E 1.390(13) . ?
C02B H02B 0.9300 . ?
C02B C02E 1.367(14) . ?
C02B C031 1.401(14) . ?
C02E H02E 0.9300 . ?
C02K C02V 1.416(13) . ?
C02K C02X 1.388(12) . ?
C02P H02P 0.9300 . ?
C02P C02Z 1.404(12) . ?
C02P C03Y 1.413(15) . ?
C02V H02V 0.9300 . ?
C02X H02X 0.9300 . ?
C02X C033 1.368(12) . ?
C02Z C03E 1.389(11) . ?
C030 H030 0.9300 . ?
C030 C035 1.411(16) . ?
C030 C03H 1.341(17) . ?
C031 H031 0.9300 . ?
C033 H033 0.9300 . ?
C034 C038 1.404(13) . ?
C034 C03J 1.408(13) . ?
C035 H035 0.9300 . ?
C035 C038 1.398(12) . ?
C038 C03Z 1.466(13) . ?
C039 H039 0.9300 . ?
C039 C03S 1.388(14) . ?
C039 C03Y 1.394(15) . ?
C03E C03S 1.408(14) . ?
C03H H03H 0.9300 . ?
C03H C03J 1.400(14) . ?
C03J H03J 0.9300 . ?
C03O H03O 0.9300 . ?
C03O C03Z 1.363(13) . ?
C03O C040 1.393(16) . ?
C03Q C03Z 1.392(13) . ?
C03Q C04E 1.391(13) . ?
C03S H03S 0.9300 . ?
C03T H03T 0.9300 . ?
C03T C040 1.342(16) . ?
C03T C04E 1.374(14) . ?
C03Y H03Y 0.9300 . ?
C040 H040 0.9300 . ?
C04E H04E 0.9300 . ?
S013 O1 1.420(7) . ?
S013 O00M 1.433(7) . ?
S013 C01I 1.770(8) . ?
S013 C02F 1.768(8) . ?
C00X H00X 0.9300 . ?
C00X C01G 1.368(12) . ?
C00X C021 1.378(14) . ?
N014 C024 1.382(10) . ?
N014 C02G 1.426(11) . ?
N014 C02M 1.399(11) . ?
C015 C017 1.393(12) . ?
C015 C01G 1.381(12) . ?
C015 C01M 1.494(11) . ?
C017 H017 0.9300 . ?
C017 C02Y 1.367(12) . ?
C01G H01G 0.9300 . ?
C01I C02A 1.390(11) . ?
C01I C02U 1.345(12) . ?
C01J H01J 0.9300 . ?
C01J C01M 1.379(12) . ?
C01J C02A 1.361(12) . ?
C01M C02J 1.390(12) . ?
C01Z H01Z 0.9300 . ?
C01Z C024 1.404(13) . ?
C01Z C032 1.392(14) . ?
C021 H021 0.9300 . ?
C021 C02Y 1.371(14) . ?
C024 C03F 1.388(13) . ?
C02A H02A 0.9300 . ?
C02F C02G 1.403(11) . ?
C02F C047 1.369(13) . ?
C02G C03P 1.397(12) . ?
C02J H02J 0.9300 . ?
C02J C02U 1.405(12) . ?
C02M C046 1.392(13) . ?
C02M C049 1.353(13) . ?
C02N H02N 0.9300 . ?
C02N C03K 1.347(15) . ?
C02N C047 1.366(15) . ?
C02S H02S 0.9300 . ?
C02S C032 1.365(19) . ?
C02S C03D 1.369(18) . ?
C02U H02U 0.9300 . ?
C02Y H02Y 0.9300 . ?
C032 H032 0.9300 . ?
C03D H03D 0.9300 . ?
C03D C03F 1.410(12) . ?
C03F C046 1.427(13) . ?
C03K H03K 0.9300 . ?
C03K C03P 1.402(15) . ?
C03N H03N 0.9300 . ?
C03N C046 1.401(14) . ?
C03N C058 1.297(18) . ?
C03P H03P 0.9300 . ?
C043 H043 0.9300 . ?
C043 C049 1.434(15) . ?
C043 C058 1.40(2) . ?
C047 H047 0.9300 . ?
C049 H049 0.9300 . ?
C058 H058 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
O008 S002 C00J 108.8(4) . . ?
O008 S002 C01L 109.9(4) . . ?
O00B S002 O008 118.8(4) . . ?
O00B S002 C00J 107.9(4) . . ?
O00B S002 C01L 105.7(4) . . ?
C00J S002 C01L 104.8(3) . . ?
C00W N00G C02Q 123.7(6) . . ?
C01A N00G C00W 127.7(6) . . ?
C01A N00G C02Q 107.5(5) . . ?
C00K C00J S002 120.3(6) . . ?
C00K C00J C011 120.9(7) . . ?
C011 C00J S002 118.7(6) . . ?
C00J C00K H00K 120.0 . . ?
C00J C00K C00V 120.1(7) . . ?
C00V C00K H00K 120.0 . . ?
C01S C00N C018 134.8(7) . . ?
C01S C00N C02Q 118.0(7) . . ?
C02Q C00N C018 107.2(6) . . ?
C00V C00Q C00R 121.1(7) . . ?
C01W C00Q C00R 121.8(7) . . ?
C01W C00Q C00V 117.1(7) . . ?
C01Q C00R C00Q 120.9(8) . . ?
C02C C00R C00Q 121.4(8) . . ?
C02C C00R C01Q 117.7(9) . . ?
C01D C00U H00U 119.5 . . ?
C01D C00U C02H 121.1(8) . . ?
C02H C00U H00U 119.5 . . ?
C00K C00V C00Q 120.9(7) . . ?
C00K C00V H00V 119.6 . . ?
C00Q C00V H00V 119.6 . . ?
C01L C00W N00G 121.7(6) . . ?
C02I C00W N00G 119.3(6) . . ?
C02I C00W C01L 119.1(7) . . ?
C00J C011 H011 121.0 . . ?
C01W C011 C00J 118.0(7) . . ?
C01W C011 H011 121.0 . . ?
C01A C016 H016 120.7 . . ?
C01A C016 C01X 118.6(7) . . ?
C01X C016 H016 120.7 . . ?
C01A C018 C00N 106.9(6) . . ?
C026 C018 C00N 134.4(7) . . ?
C026 C018 C01A 118.7(7) . . ?
C016 C01A N00G 127.7(7) . . ?
C016 C01A C018 122.2(7) . . ?
C018 C01A N00G 110.1(6) . . ?
C00U C01D H01D 119.0 . . ?
C01S C01D C00U 122.0(8) . . ?
C01S C01D H01D 119.0 . . ?
C01L C01E H01E 119.3 . . ?
C01L C01E C02T 121.4(8) . . ?
C02T C01E H01E 119.3 . . ?
C00W C01L S002 122.6(6) . . ?
C01E C01L S002 117.1(6) . . ?
C01E C01L C00W 120.3(7) . . ?
C00R C01Q H01Q 119.6 . . ?
C03U C01Q C00R 120.9(10) . . ?
C03U C01Q H01Q 119.6 . . ?
C00N C01S H01S 120.7 . . ?
C01D C01S C00N 118.7(8) . . ?
C01D C01S H01S 120.7 . . ?
C00Q C01W H01W 118.6 . . ?
C011 C01W C00Q 122.8(8) . . ?
C011 C01W H01W 118.6 . . ?
C016 C01X H01X 120.1 . . ?
C016 C01X C03C 119.7(8) . . ?
C03C C01X H01X 120.1 . . ?
C018 C026 H026 119.9 . . ?
C03C C026 C018 120.2(8) . . ?
C03C C026 H026 119.9 . . ?
C00R C02C H02C 119.0 . . ?
C02O C02C C00R 122.1(10) . . ?
C02O C02C H02C 119.0 . . ?
C00U C02H H02H 121.7 . . ?
C02Q C02H C00U 116.5(8) . . ?
C02Q C02H H02H 121.7 . . ?
C00W C02I H02I 119.4 . . ?
C00W C02I C03M 121.2(7) . . ?
C03M C02I H02I 119.4 . . ?
C02C C02O H02O 120.2 . . ?
C02C C02O C03I 119.6(11) . . ?
C03I C02O H02O 120.2 . . ?
N00G C02Q C00N 108.3(6) . . ?
C02H C02Q N00G 127.9(7) . . ?
C02H C02Q C00N 123.7(7) . . ?
C01E C02T H02T 120.5 . . ?
C03M C02T C01E 119.0(8) . . ?
C03M C02T H02T 120.5 . . ?
C01X C03C H03C 119.7 . . ?
C026 C03C C01X 120.5(7) . . ?
C026 C03C H03C 119.7 . . ?
C02O C03I H03I 120.1 . . ?
C03U C03I C02O 119.9(11) . . ?
C03U C03I H03I 120.1 . . ?
C02I C03M H03M 120.5 . . ?
C02T C03M C02I 119.1(8) . . ?
C02T C03M H03M 120.5 . . ?
C01Q C03U H03U 120.2 . . ?
C03I C03U C01Q 119.7(11) . . ?
C03I C03U H03U 120.2 . . ?
O00A S001 C00I 107.8(4) . . ?
O00A S001 C012 106.2(4) . . ?
O00D S001 O00A 119.2(4) . . ?
O00D S001 C00I 109.3(4) . . ?
O00D S001 C012 108.0(4) . . ?
C00I S001 C012 105.6(3) . . ?
C00L N00C C00O 127.1(6) . . ?
C00L N00C C02L 108.2(6) . . ?
C02L N00C C00O 123.2(6) . . ?
C029 C00E C00P 134.0(8) . . ?
C02L C00E C00P 107.0(7) . . ?
C02L C00E C029 119.0(7) . . ?
C00S C00I S001 119.2(6) . . ?
C01O C00I S001 119.4(6) . . ?
C01O C00I C00S 121.3(7) . . ?
N00C C00L C00P 108.5(6) . . ?
C00Z C00L N00C 129.1(6) . . ?
C00Z C00L C00P 122.3(7) . . ?
N00C C00O C012 121.3(6) . . ?
C03G C00O N00C 119.4(6) . . ?
C03G C00O C012 119.3(7) . . ?
C00L C00P C00E 107.5(6) . . ?
C00L C00P C010 118.0(7) . . ?
C010 C00P C00E 134.5(8) . . ?
C00I C00S H00S 120.5 . . ?
C01B C00S C00I 119.1(7) . . ?
C01B C00S H00S 120.5 . . ?
C01B C00Y C019 119.6(7) . . ?
C01F C00Y C019 122.5(7) . . ?
C01F C00Y C01B 117.8(7) . . ?
C00L C00Z H00Z 121.0 . . ?
C023 C00Z C00L 118.1(7) . . ?
C023 C00Z H00Z 121.0 . . ?
C00P C010 H010 120.1 . . ?
C025 C010 C00P 119.8(8) . . ?
C025 C010 H010 120.1 . . ?
C00O C012 S001 123.4(5) . . ?
C027 C012 S001 117.2(6) . . ?
C027 C012 C00O 119.4(7) . . ?
C022 C019 C00Y 122.0(8) . . ?
C02R C019 C00Y 120.8(8) . . ?
C02R C019 C022 117.2(9) . . ?
C00S C01B C00Y 121.3(7) . . ?
C00S C01B H01B 119.3 . . ?
C00Y C01B H01B 119.3 . . ?
C00Y C01F H01F 119.6 . . ?
C01O C01F C00Y 120.8(7) . . ?
C01O C01F H01F 119.6 . . ?
C01T C01K H01K 118.7 . . ?
C029 C01K H01K 118.7 . . ?
C029 C01K C01T 122.6(8) . . ?
C00I C01O H01O 120.3 . . ?
C01F C01O C00I 119.5(7) . . ?
C01F C01O H01O 120.3 . . ?
C01K C01T H01T 119.8 . . ?
C02D C01T C01K 120.3(9) . . ?
C02D C01T H01T 119.8 . . ?
C019 C022 H022 119.6 . . ?
C028 C022 C019 120.9(11) . . ?
C028 C022 H022 119.6 . . ?
C00Z C023 H023 119.3 . . ?
C00Z C023 C025 121.3(8) . . ?
C025 C023 H023 119.3 . . ?
C010 C025 C023 120.6(7) . . ?
C010 C025 H025 119.7 . . ?
C023 C025 H025 119.7 . . ?
C012 C027 H027 119.6 . . ?
C02W C027 C012 120.8(7) . . ?
C02W C027 H027 119.6 . . ?
C022 C028 H028 119.6 . . ?
C022 C028 C03W 120.7(11) . . ?
C03W C028 H028 119.6 . . ?
C00E C029 H029 121.3 . . ?
C01K C029 C00E 117.3(8) . . ?
C01K C029 H029 121.3 . . ?
C01T C02D H02D 121.0 . . ?
C01T C02D C02L 118.0(8) . . ?
C02L C02D H02D 121.0 . . ?
C00E C02L N00C 108.7(6) . . ?
C02D C02L N00C 128.6(7) . . ?
C02D C02L C00E 122.7(7) . . ?
C019 C02R H02R 119.4 . . ?
C019 C02R C03X 121.1(10) . . ?
C03X C02R H02R 119.4 . . ?
C027 C02W H02W 120.5 . . ?
C03A C02W C027 118.9(7) . . ?
C03A C02W H02W 120.5 . . ?
C02W C03A H03A 119.2 . . ?
C02W C03A C03G 121.5(7) . . ?
C03G C03A H03A 119.2 . . ?
C00O C03G C03A 120.1(7) . . ?
C00O C03G H03G 119.9 . . ?
C03A C03G H03G 119.9 . . ?
C028 C03W H03W 120.3 . . ?
C03X C03W C028 119.3(11) . . ?
C03X C03W H03W 120.3 . . ?
C02R C03X H03X 119.7 . . ?
C03W C03X C02R 120.5(12) . . ?
C03W C03X H03X 119.7 . . ?
O00T S004 C02K 109.5(4) . . ?
O00T S004 C02Z 111.1(4) . . ?
O01C S004 O00T 119.1(5) . . ?
O01C S004 C02K 106.9(4) . . ?
O01C S004 C02Z 106.5(4) . . ?
C02K S004 C02Z 102.4(4) . . ?
C01P C00F C01H 123.1(8) . . ?
C01P C00F C020 116.6(8) . . ?
C020 C00F C01H 120.3(8) . . ?
C01Y C01H C00F 122.4(7) . . ?
C01Y C01H C033 118.8(8) . . ?
C033 C01H C00F 118.7(7) . . ?
C00F C01P H01P 118.4 . . ?
C031 C01P C00F 123.2(9) . . ?
C031 C01P H01P 118.4 . . ?
C034 N01R C03E 125.3(8) . . ?
C034 N01R C03Q 108.1(8) . . ?
C03Q N01R C03E 125.6(8) . . ?
C01H C01Y H01Y 119.1 . . ?
C02V C01Y C01H 121.8(8) . . ?
C02V C01Y H01Y 119.1 . . ?
C00F C020 H020 120.0 . . ?
C02E C020 C00F 120.0(8) . . ?
C02E C020 H020 120.0 . . ?
C02E C02B H02B 120.8 . . ?
C02E C02B C031 118.5(8) . . ?
C031 C02B H02B 120.8 . . ?
C020 C02E H02E 119.2 . . ?
C02B C02E C020 121.6(9) . . ?
C02B C02E H02E 119.2 . . ?
C02V C02K S004 121.5(7) . . ?
C02X C02K S004 118.0(7) . . ?
C02X C02K C02V 120.6(9) . . ?
C02Z C02P H02P 119.8 . . ?
C02Z C02P C03Y 120.3(8) . . ?
C03Y C02P H02P 119.8 . . ?
C01Y C02V C02K 117.8(8) . . ?
C01Y C02V H02V 121.1 . . ?
C02K C02V H02V 121.1 . . ?
C02K C02X H02X 119.9 . . ?
C033 C02X C02K 120.2(8) . . ?
C033 C02X H02X 119.9 . . ?
C02P C02Z S004 116.7(6) . . ?
C03E C02Z S004 122.2(6) . . ?
C03E C02Z C02P 121.0(8) . . ?
C035 C030 H030 119.6 . . ?
C03H C030 H030 119.6 . . ?
C03H C030 C035 120.8(10) . . ?
C01P C031 C02B 120.0(9) . . ?
C01P C031 H031 120.0 . . ?
C02B C031 H031 120.0 . . ?
C01H C033 H033 119.7 . . ?
C02X C033 C01H 120.7(8) . . ?
C02X C033 H033 119.7 . . ?
N01R C034 C038 108.8(8) . . ?
N01R C034 C03J 129.0(9) . . ?
C038 C034 C03J 122.1(8) . . ?
C030 C035 H035 120.7 . . ?
C038 C035 C030 118.7(10) . . ?
C038 C035 H035 120.7 . . ?
C034 C038 C03Z 107.2(7) . . ?
C035 C038 C034 119.0(9) . . ?
C035 C038 C03Z 133.6(9) . . ?
C03S C039 H039 119.8 . . ?
C03S C039 C03Y 120.5(10) . . ?
C03Y C039 H039 119.8 . . ?
C02Z C03E N01R 124.8(8) . . ?
C02Z C03E C03S 118.0(8) . . ?
C03S C03E N01R 117.2(7) . . ?
C030 C03H H03H 118.4 . . ?
C030 C03H C03J 123.2(11) . . ?
C03J C03H H03H 118.4 . . ?
C034 C03J H03J 122.0 . . ?
C03H C03J C034 116.0(10) . . ?
C03H C03J H03J 122.0 . . ?
C03Z C03O H03O 120.5 . . ?
C03Z C03O C040 119.0(9) . . ?
C040 C03O H03O 120.5 . . ?
N01R C03Q C03Z 110.6(8) . . ?
N01R C03Q C04E 128.8(9) . . ?
C04E C03Q C03Z 120.6(8) . . ?
C039 C03S C03E 121.6(9) . . ?
C039 C03S H03S 119.2 . . ?
C03E C03S H03S 119.2 . . ?
C040 C03T H03T 119.2 . . ?
C040 C03T C04E 121.5(10) . . ?
C04E C03T H03T 119.2 . . ?
C02P C03Y H03Y 120.7 . . ?
C039 C03Y C02P 118.6(9) . . ?
C039 C03Y H03Y 120.7 . . ?
C03O C03Z C038 135.1(9) . . ?
C03O C03Z C03Q 119.8(9) . . ?
C03Q C03Z C038 105.1(7) . . ?
C03O C040 H040 119.5 . . ?
C03T C040 C03O 120.9(9) . . ?
C03T C040 H040 119.5 . . ?
C03Q C04E H04E 121.0 . . ?
C03T C04E C03Q 118.0(9) . . ?
C03T C04E H04E 121.0 . . ?
O1 S013 O00M 118.5(5) . . ?
O1 S013 C01I 108.2(4) . . ?
O1 S013 C02F 112.1(4) . . ?
O00M S013 C01I 107.3(4) . . ?
O00M S013 C02F 106.7(4) . . ?
C02F S013 C01I 102.7(4) . . ?
C01G C00X H00X 120.2 . . ?
C01G C00X C021 119.6(9) . . ?
C021 C00X H00X 120.2 . . ?
C024 N014 C02G 125.2(7) . . ?
C024 N014 C02M 108.2(7) . . ?
C02M N014 C02G 125.0(7) . . ?
C017 C015 C01M 121.4(8) . . ?
C01G C015 C017 117.6(8) . . ?
C01G C015 C01M 120.9(7) . . ?
C015 C017 H017 119.7 . . ?
C02Y C017 C015 120.6(8) . . ?
C02Y C017 H017 119.7 . . ?
C00X C01G C015 121.8(8) . . ?
C00X C01G H01G 119.1 . . ?
C015 C01G H01G 119.1 . . ?
C02A C01I S013 117.9(6) . . ?
C02U C01I S013 122.0(6) . . ?
C02U C01I C02A 119.9(8) . . ?
C01M C01J H01J 119.2 . . ?
C02A C01J H01J 119.2 . . ?
C02A C01J C01M 121.5(8) . . ?
C01J C01M C015 121.0(7) . . ?
C01J C01M C02J 117.7(8) . . ?
C02J C01M C015 121.3(7) . . ?
C024 C01Z H01Z 122.7 . . ?
C032 C01Z H01Z 122.7 . . ?
C032 C01Z C024 114.5(11) . . ?
C00X C021 H021 120.2 . . ?
C02Y C021 C00X 119.5(8) . . ?
C02Y C021 H021 120.2 . . ?
N014 C024 C01Z 127.1(9) . . ?
N014 C024 C03F 108.8(7) . . ?
C03F C024 C01Z 124.2(8) . . ?
C01I C02A H02A 119.9 . . ?
C01J C02A C01I 120.3(8) . . ?
C01J C02A H02A 119.9 . . ?
C02G C02F S013 123.0(6) . . ?
C047 C02F S013 117.9(7) . . ?
C047 C02F C02G 118.9(8) . . ?
C02F C02G N014 122.5(7) . . ?
C03P C02G N014 119.4(7) . . ?
C03P C02G C02F 118.1(8) . . ?
C01M C02J H02J 119.7 . . ?
C01M C02J C02U 120.6(8) . . ?
C02U C02J H02J 119.7 . . ?
C046 C02M N014 108.5(8) . . ?
C049 C02M N014 126.9(9) . . ?
C049 C02M C046 124.6(9) . . ?
C03K C02N H02N 119.3 . . ?
C03K C02N C047 121.5(10) . . ?
C047 C02N H02N 119.3 . . ?
C032 C02S H02S 120.3 . . ?
C032 C02S C03D 119.4(9) . . ?
C03D C02S H02S 120.3 . . ?
C01I C02U C02J 119.9(7) . . ?
C01I C02U H02U 120.1 . . ?
C02J C02U H02U 120.1 . . ?
C017 C02Y C021 120.8(9) . . ?
C017 C02Y H02Y 119.6 . . ?
C021 C02Y H02Y 119.6 . . ?
C01Z C032 H032 118.0 . . ?
C02S C032 C01Z 124.1(11) . . ?
C02S C032 H032 118.0 . . ?
C02S C03D H03D 119.5 . . ?
C02S C03D C03F 120.9(11) . . ?
C03F C03D H03D 119.5 . . ?
C024 C03F C03D 116.9(9) . . ?
C024 C03F C046 107.6(7) . . ?
C03D C03F C046 135.5(10) . . ?
C02N C03K H03K 120.9 . . ?
C02N C03K C03P 118.1(9) . . ?
C03P C03K H03K 120.9 . . ?
C046 C03N H03N 120.6 . . ?
C058 C03N H03N 120.6 . . ?
C058 C03N C046 118.7(11) . . ?
C02G C03P C03K 121.6(8) . . ?
C02G C03P H03P 119.2 . . ?
C03K C03P H03P 119.2 . . ?
C049 C043 H043 120.1 . . ?
C058 C043 H043 120.1 . . ?
C058 C043 C049 119.9(11) . . ?
C02M C046 C03F 107.0(8) . . ?
C02M C046 C03N 118.7(9) . . ?
C03N C046 C03F 134.3(9) . . ?
C02F C047 H047 119.1 . . ?
C02N C047 C02F 121.9(9) . . ?
C02N C047 H047 119.1 . . ?
C02M C049 C043 114.5(11) . . ?
C02M C049 H049 122.7 . . ?
C043 C049 H049 122.7 . . ?
C03N C058 C043 123.6(11) . . ?
C03N C058 H058 118.2 . . ?
C043 C058 H058 118.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S002 C00J C00K C00V -178.3(6) . . . . ?
S002 C00J C011 C01W 178.4(6) . . . . ?
O008 S002 C00J C00K -8.7(7) . . . . ?
O008 S002 C00J C011 169.1(6) . . . . ?
O008 S002 C01L C00W 44.8(7) . . . . ?
O008 S002 C01L C01E -132.5(6) . . . . ?
O00B S002 C00J C00K -138.9(6) . . . . ?
O00B S002 C00J C011 38.9(7) . . . . ?
O00B S002 C01L C00W 174.1(6) . . . . ?
O00B S002 C01L C01E -3.2(8) . . . . ?
N00G C00W C01L S002 3.3(10) . . . . ?
N00G C00W C01L C01E -179.5(7) . . . . ?
N00G C00W C02I C03M 179.6(7) . . . . ?
C00J S002 C01L C00W -72.0(7) . . . . ?
C00J S002 C01L C01E 110.7(7) . . . . ?
C00J C00K C00V C00Q 0.0(11) . . . . ?
C00J C011 C01W C00Q -0.2(13) . . . . ?
C00K C00J C011 C01W -3.9(11) . . . . ?
C00N C018 C01A N00G -2.2(7) . . . . ?
C00N C018 C01A C016 -179.5(6) . . . . ?
C00N C018 C026 C03C -179.1(8) . . . . ?
C00Q C00R C01Q C03U -177.1(9) . . . . ?
C00Q C00R C02C C02O 177.8(9) . . . . ?
C00R C00Q C00V C00K 173.9(7) . . . . ?
C00R C00Q C01W C011 -173.7(8) . . . . ?
C00R C01Q C03U C03I 1.5(16) . . . . ?
C00R C02C C02O C03I -2.8(16) . . . . ?
C00U C01D C01S C00N 0.9(12) . . . . ?
C00U C02H C02Q N00G -179.5(7) . . . . ?
C00U C02H C02Q C00N 1.5(11) . . . . ?
C00V C00Q C00R C01Q -32.7(11) . . . . ?
C00V C00Q C00R C02C 149.8(9) . . . . ?
C00V C00Q C01W C011 4.0(12) . . . . ?
C00W N00G C01A C016 -10.9(11) . . . . ?
C00W N00G C01A C018 172.0(6) . . . . ?
C00W N00G C02Q C00N -172.5(6) . . . . ?
C00W N00G C02Q C02H 8.4(11) . . . . ?
C00W C02I C03M C02T -0.8(13) . . . . ?
C011 C00J C00K C00V 4.0(11) . . . . ?
C016 C01X C03C C026 -1.6(12) . . . . ?
C018 C00N C01S C01D 176.3(8) . . . . ?
C018 C00N C02Q N00G 2.3(7) . . . . ?
C018 C00N C02Q C02H -178.6(7) . . . . ?
C018 C026 C03C C01X 0.4(12) . . . . ?
C01A N00G C00W C01L 98.6(9) . . . . ?
C01A N00G C00W C02I -80.4(9) . . . . ?
C01A N00G C02Q C00N -3.6(7) . . . . ?
C01A N00G C02Q C02H 177.3(7) . . . . ?
C01A C016 C01X C03C 2.6(11) . . . . ?
C01A C018 C026 C03C -0.3(10) . . . . ?
C01D C00U C02H C02Q -0.4(12) . . . . ?
C01E C02T C03M C02I 0.8(13) . . . . ?
C01L S002 C00J C00K 108.8(6) . . . . ?
C01L S002 C00J C011 -73.4(7) . . . . ?
C01L C00W C02I C03M 0.6(12) . . . . ?
C01L C01E C02T C03M -0.8(13) . . . . ?
C01Q C00R C02C C02O 0.2(14) . . . . ?
C01S C00N C018 C01A -176.5(8) . . . . ?
C01S C00N C018 C026 2.3(14) . . . . ?
C01S C00N C02Q N00G 179.4(6) . . . . ?
C01S C00N C02Q C02H -1.4(11) . . . . ?
C01W C00Q C00R C01Q 145.0(8) . . . . ?
C01W C00Q C00R C02C -32.6(12) . . . . ?
C01W C00Q C00V C00K -3.9(11) . . . . ?
C01X C016 C01A N00G -179.4(7) . . . . ?
C01X C016 C01A C018 -2.6(10) . . . . ?
C026 C018 C01A N00G 178.7(6) . . . . ?
C026 C018 C01A C016 1.5(10) . . . . ?
C02C C00R C01Q C03U 0.5(14) . . . . ?
C02C C02O C03I C03U 4.9(17) . . . . ?
C02H C00U C01D C01S -0.8(13) . . . . ?
C02I C00W C01L S002 -177.7(6) . . . . ?
C02I C00W C01L C01E -0.5(11) . . . . ?
C02O C03I C03U C01Q -4.2(17) . . . . ?
C02Q N00G C00W C01L -94.8(8) . . . . ?
C02Q N00G C00W C02I 86.2(9) . . . . ?
C02Q N00G C01A C016 -179.3(7) . . . . ?
C02Q N00G C01A C018 3.6(7) . . . . ?
C02Q C00N C018 C01A -0.1(7) . . . . ?
C02Q C00N C018 C026 178.8(7) . . . . ?
C02Q C00N C01S C01D 0.1(11) . . . . ?
C02T C01E C01L S002 177.9(7) . . . . ?
C02T C01E C01L C00W 0.6(12) . . . . ?
S001 C00I C00S C01B -178.1(6) . . . . ?
S001 C00I C01O C01F 177.9(6) . . . . ?
S001 C012 C027 C02W -178.8(6) . . . . ?
O00A S001 C00I C00S -37.3(7) . . . . ?
O00A S001 C00I C01O 139.7(6) . . . . ?
O00A S001 C012 C00O -176.9(6) . . . . ?
O00A S001 C012 C027 2.8(7) . . . . ?
O00D S001 C00I C00S -168.2(6) . . . . ?
O00D S001 C00I C01O 8.8(7) . . . . ?
O00D S001 C012 C00O -48.0(7) . . . . ?
O00D S001 C012 C027 131.7(6) . . . . ?
N00C C00L C00P C00E 2.9(7) . . . . ?
N00C C00L C00P C010 -178.2(6) . . . . ?
N00C C00L C00Z C023 178.0(7) . . . . ?
N00C C00O C012 S001 -1.6(9) . . . . ?
N00C C00O C012 C027 178.7(6) . . . . ?
N00C C00O C03G C03A -179.3(7) . . . . ?
C00E C00P C010 C025 178.9(8) . . . . ?
C00I S001 C012 C00O 68.8(7) . . . . ?
C00I S001 C012 C027 -111.5(6) . . . . ?
C00I C00S C01B C00Y -0.9(12) . . . . ?
C00L N00C C00O C012 -100.9(8) . . . . ?
C00L N00C C00O C03G 78.9(9) . . . . ?
C00L N00C C02L C00E 1.1(8) . . . . ?
C00L N00C C02L C02D -177.5(7) . . . . ?
C00L C00P C010 C025 0.3(11) . . . . ?
C00L C00Z C023 C025 -0.7(11) . . . . ?
C00O N00C C00L C00P -168.8(6) . . . . ?
C00O N00C C00L C00Z 12.7(11) . . . . ?
C00O N00C C02L C00E 168.1(6) . . . . ?
C00O N00C C02L C02D -10.5(11) . . . . ?
C00O C012 C027 C02W 0.9(11) . . . . ?
C00P C00E C029 C01K -179.9(8) . . . . ?
C00P C00E C02L N00C 0.7(8) . . . . ?
C00P C00E C02L C02D 179.4(6) . . . . ?
C00P C00L C00Z C023 -0.3(10) . . . . ?
C00P C010 C025 C023 -1.3(12) . . . . ?
C00S C00I C01O C01F -5.2(11) . . . . ?
C00Y C019 C022 C028 -179.6(9) . . . . ?
C00Y C019 C02R C03X 176.6(8) . . . . ?
C00Y C01F C01O C00I 1.4(11) . . . . ?
C00Z C00L C00P C00E -178.5(6) . . . . ?
C00Z C00L C00P C010 0.5(10) . . . . ?
C00Z C023 C025 C010 1.5(12) . . . . ?
C012 S001 C00I C00S 75.8(6) . . . . ?
C012 S001 C00I C01O -107.2(6) . . . . ?
C012 C00O C03G C03A 0.4(11) . . . . ?
C012 C027 C02W C03A -0.2(12) . . . . ?
C019 C00Y C01B C00S 174.3(7) . . . . ?
C019 C00Y C01F C01O -174.5(7) . . . . ?
C019 C022 C028 C03W 0.9(17) . . . . ?
C019 C02R C03X C03W 5.3(16) . . . . ?
C01B C00Y C019 C022 33.0(11) . . . . ?
C01B C00Y C019 C02R -148.3(8) . . . . ?
C01B C00Y C01F C01O 2.5(11) . . . . ?
C01F C00Y C019 C022 -150.1(8) . . . . ?
C01F C00Y C019 C02R 28.5(12) . . . . ?
C01F C00Y C01B C00S -2.7(12) . . . . ?
C01K C01T C02D C02L 0.6(13) . . . . ?
C01O C00I C00S C01B 5.0(11) . . . . ?
C01T C01K C029 C00E -0.5(13) . . . . ?
C01T C02D C02L N00C 179.0(8) . . . . ?
C01T C02D C02L C00E 0.6(11) . . . . ?
C022 C019 C02R C03X -4.7(14) . . . . ?
C022 C028 C03W C03X -0.5(18) . . . . ?
C027 C02W C03A C03G -0.4(13) . . . . ?
C028 C03W C03X C02R -2.5(17) . . . . ?
C029 C00E C00P C00L 179.2(8) . . . . ?
C029 C00E C00P C010 0.5(14) . . . . ?
C029 C00E C02L N00C 179.6(6) . . . . ?
C029 C00E C02L C02D -1.7(11) . . . . ?
C029 C01K C01T C02D -0.7(14) . . . . ?
C02L N00C C00L C00P -2.5(7) . . . . ?
C02L N00C C00L C00Z 179.0(7) . . . . ?
C02L N00C C00O C012 94.7(8) . . . . ?
C02L N00C C00O C03G -85.6(9) . . . . ?
C02L C00E C00P C00L -2.2(8) . . . . ?
C02L C00E C00P C010 179.1(8) . . . . ?
C02L C00E C029 C01K 1.6(11) . . . . ?
C02R C019 C022 C028 1.7(14) . . . . ?
C02W C03A C03G C00O 0.3(13) . . . . ?
C03G C00O C012 S001 178.7(6) . . . . ?
C03G C00O C012 C027 -1.0(10) . . . . ?
S004 C02K C02V C01Y -177.3(7) . . . . ?
S004 C02K C02X C033 177.7(8) . . . . ?
S004 C02Z C03E N01R -4.2(12) . . . . ?
S004 C02Z C03E C03S 175.2(7) . . . . ?
O00T S004 C02K C02V -2.1(9) . . . . ?
O00T S004 C02K C02X 177.1(7) . . . . ?
O00T S004 C02Z C02P -146.9(7) . . . . ?
O00T S004 C02Z C03E 37.7(8) . . . . ?
O01C S004 C02K C02V -132.5(8) . . . . ?
O01C S004 C02K C02X 46.7(8) . . . . ?
O01C S004 C02Z C02P -15.8(9) . . . . ?
O01C S004 C02Z C03E 168.8(7) . . . . ?
C00F C01H C01Y C02V 179.7(8) . . . . ?
C00F C01H C033 C02X -179.1(9) . . . . ?
C00F C01P C031 C02B 0.9(13) . . . . ?
C00F C020 C02E C02B -1.0(13) . . . . ?
C01H C00F C01P C031 178.0(8) . . . . ?
C01H C00F C020 C02E -178.0(7) . . . . ?
C01H C01Y C02V C02K -2.7(14) . . . . ?
C01P C00F C01H C01Y 145.5(9) . . . . ?
C01P C00F C01H C033 -36.2(12) . . . . ?
C01P C00F C020 C02E 0.5(12) . . . . ?
N01R C034 C038 C035 -178.5(8) . . . . ?
N01R C034 C038 C03Z -2.1(9) . . . . ?
N01R C034 C03J C03H -178.8(9) . . . . ?
N01R C03E C03S C039 -179.4(9) . . . . ?
N01R C03Q C03Z C038 0.8(10) . . . . ?
N01R C03Q C03Z C03O -179.9(8) . . . . ?
N01R C03Q C04E C03T -176.9(10) . . . . ?
C01Y C01H C033 C02X -0.8(14) . . . . ?
C020 C00F C01H C01Y -36.1(12) . . . . ?
C020 C00F C01H C033 142.2(9) . . . . ?
C020 C00F C01P C031 -0.5(12) . . . . ?
C02E C02B C031 C01P -1.4(13) . . . . ?
C02K S004 C02Z C02P 96.3(8) . . . . ?
C02K S004 C02Z C03E -79.1(8) . . . . ?
C02K C02X C033 C01H 1.6(15) . . . . ?
C02P C02Z C03E N01R -179.4(8) . . . . ?
C02P C02Z C03E C03S 0.0(13) . . . . ?
C02V C02K C02X C033 -3.0(14) . . . . ?
C02X C02K C02V C01Y 3.5(13) . . . . ?
C02Z S004 C02K C02V 115.8(7) . . . . ?
C02Z S004 C02K C02X -65.0(8) . . . . ?
C02Z C02P C03Y C039 1.1(16) . . . . ?
C02Z C03E C03S C039 1.1(14) . . . . ?
C030 C035 C038 C034 -3.1(14) . . . . ?
C030 C035 C038 C03Z -178.4(10) . . . . ?
C030 C03H C03J C034 -1.4(16) . . . . ?
C031 C02B C02E C020 1.5(13) . . . . ?
C033 C01H C01Y C02V 1.4(14) . . . . ?
C034 N01R C03E C02Z 101.7(11) . . . . ?
C034 N01R C03E C03S -77.7(12) . . . . ?
C034 N01R C03Q C03Z -2.1(11) . . . . ?
C034 N01R C03Q C04E 177.8(10) . . . . ?
C034 C038 C03Z C03O -178.3(10) . . . . ?
C034 C038 C03Z C03Q 0.8(10) . . . . ?
C035 C030 C03H C03J 1.6(18) . . . . ?
C035 C038 C03Z C03O -2.6(18) . . . . ?
C035 C038 C03Z C03Q 176.5(10) . . . . ?
C038 C034 C03J C03H -1.1(13) . . . . ?
C03E N01R C034 C038 172.2(8) . . . . ?
C03E N01R C034 C03J -9.9(15) . . . . ?
C03E N01R C03Q C03Z -171.6(8) . . . . ?
C03E N01R C03Q C04E 8.4(16) . . . . ?
C03H C030 C035 C038 0.7(16) . . . . ?
C03J C034 C038 C035 3.3(13) . . . . ?
C03J C034 C038 C03Z 179.7(8) . . . . ?
C03Q N01R C034 C038 2.6(10) . . . . ?
C03Q N01R C034 C03J -179.4(9) . . . . ?
C03Q N01R C03E C02Z -90.6(12) . . . . ?
C03Q N01R C03E C03S 90.0(11) . . . . ?
C03S C039 C03Y C02P 0.0(17) . . . . ?
C03Y C02P C02Z S004 -176.5(8) . . . . ?
C03Y C02P C02Z C03E -1.1(15) . . . . ?
C03Y C039 C03S C03E -1.1(16) . . . . ?
C03Z C03O C040 C03T -0.4(17) . . . . ?
C03Z C03Q C04E C03T 3.0(16) . . . . ?
C040 C03O C03Z C038 177.6(10) . . . . ?
C040 C03O C03Z C03Q -1.4(15) . . . . ?
C040 C03T C04E C03Q -5.0(18) . . . . ?
C04E C03Q C03Z C038 -179.2(9) . . . . ?
C04E C03Q C03Z C03O 0.1(15) . . . . ?
C04E C03T C040 C03O 3.7(18) . . . . ?
S013 C01I C02A C01J -178.2(7) . . . . ?
S013 C01I C02U C02J 178.7(7) . . . . ?
S013 C02F C02G N014 8.8(11) . . . . ?
S013 C02F C02G C03P -172.5(6) . . . . ?
S013 C02F C047 C02N 171.7(7) . . . . ?
O1 S013 C01I C02A -175.3(7) . . . . ?
O1 S013 C01I C02U 8.9(8) . . . . ?
O1 S013 C02F C02G -39.8(8) . . . . ?
O1 S013 C02F C047 146.3(7) . . . . ?
O00M S013 C01I C02A -46.4(8) . . . . ?
O00M S013 C01I C02U 137.8(7) . . . . ?
O00M S013 C02F C02G -171.1(7) . . . . ?
O00M S013 C02F C047 15.0(8) . . . . ?
C00X C021 C02Y C017 -0.9(14) . . . . ?
N014 C024 C03F C03D -179.4(7) . . . . ?
N014 C024 C03F C046 0.8(9) . . . . ?
N014 C02G C03P C03K 179.8(8) . . . . ?
N014 C02M C046 C03F -0.3(10) . . . . ?
N014 C02M C046 C03N -179.7(8) . . . . ?
N014 C02M C049 C043 179.9(10) . . . . ?
C015 C017 C02Y C021 0.1(13) . . . . ?
C015 C01M C02J C02U -178.5(8) . . . . ?
C017 C015 C01G C00X 0.5(12) . . . . ?
C017 C015 C01M C01J -141.9(9) . . . . ?
C017 C015 C01M C02J 36.8(12) . . . . ?
C01G C00X C021 C02Y 1.4(13) . . . . ?
C01G C015 C017 C02Y 0.1(12) . . . . ?
C01G C015 C01M C01J 36.6(12) . . . . ?
C01G C015 C01M C02J -144.6(8) . . . . ?
C01I S013 C02F C02G 76.1(7) . . . . ?
C01I S013 C02F C047 -97.8(7) . . . . ?
C01J C01M C02J C02U 0.3(13) . . . . ?
C01M C015 C017 C02Y 178.7(8) . . . . ?
C01M C015 C01G C00X -178.1(7) . . . . ?
C01M C01J C02A C01I 0.5(14) . . . . ?
C01M C02J C02U C01I -2.0(13) . . . . ?
C01Z C024 C03F C03D -0.3(12) . . . . ?
C01Z C024 C03F C046 180.0(8) . . . . ?
C021 C00X C01G C015 -1.3(13) . . . . ?
C024 N014 C02G C02F -110.5(9) . . . . ?
C024 N014 C02G C03P 70.8(11) . . . . ?
C024 N014 C02M C046 0.8(10) . . . . ?
C024 N014 C02M C049 179.7(10) . . . . ?
C024 C01Z C032 C02S 1.3(15) . . . . ?
C024 C03F C046 C02M -0.3(9) . . . . ?
C024 C03F C046 C03N 179.0(10) . . . . ?
C02A C01I C02U C02J 2.9(13) . . . . ?
C02A C01J C01M C015 179.2(8) . . . . ?
C02A C01J C01M C02J 0.4(13) . . . . ?
C02F S013 C01I C02A 65.9(7) . . . . ?
C02F S013 C01I C02U -109.9(7) . . . . ?
C02F C02G C03P C03K 1.1(13) . . . . ?
C02G N014 C024 C01Z 13.4(13) . . . . ?
C02G N014 C024 C03F -167.5(7) . . . . ?
C02G N014 C02M C046 167.3(8) . . . . ?
C02G N014 C02M C049 -13.8(15) . . . . ?
C02G C02F C047 C02N -2.4(13) . . . . ?
C02M N014 C024 C01Z 179.9(9) . . . . ?
C02M N014 C024 C03F -1.0(9) . . . . ?
C02M N014 C02G C02F 85.3(10) . . . . ?
C02M N014 C02G C03P -93.4(10) . . . . ?
C02N C03K C03P C02G -2.4(14) . . . . ?
C02S C03D C03F C024 0.8(14) . . . . ?
C02S C03D C03F C046 -179.5(10) . . . . ?
C02U C01I C02A C01J -2.2(13) . . . . ?
C032 C01Z C024 N014 178.3(8) . . . . ?
C032 C01Z C024 C03F -0.7(13) . . . . ?
C032 C02S C03D C03F -0.2(17) . . . . ?
C03D C02S C032 C01Z -0.9(18) . . . . ?
C03D C03F C046 C02M -180.0(10) . . . . ?
C03D C03F C046 C03N -0.7(18) . . . . ?
C03K C02N C047 C02F 1.0(15) . . . . ?
C046 C02M C049 C043 -1.4(17) . . . . ?
C046 C03N C058 C043 -1(2) . . . . ?
C047 C02F C02G N014 -177.4(7) . . . . ?
C047 C02F C02G C03P 1.3(12) . . . . ?
C047 C02N C03K C03P 1.4(15) . . . . ?
C049 C02M C046 C03F -179.2(10) . . . . ?
C049 C02M C046 C03N 1.4(15) . . . . ?
C049 C043 C058 C03N 1(2) . . . . ?
C058 C03N C046 C02M -0.1(17) . . . . ?
C058 C03N C046 C03F -179.3(12) . . . . ?
C058 C043 C049 C02M 0(2) . . . . ?

_shelx_SHELXL_version_number     2014/7

_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 1.576
_oxdiff_exptl_absorpt_empirical_full_min 0.691
