# Electronic Supplementary Material (ESI) for ChemComm.
# 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_3y
_database_code_depnum_ccdc_archive 'CCDC 1997811'
loop_
_audit_author_name
_audit_author_address
'Ying-Chun Chen'
;Sichuan University
China
;
_audit_update_record             
;
2020-04-19 deposited with the CCDC.	2020-05-20 downloaded from the CCDC.
;
_audit_creation_date             2019-11-08
_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        ?
_chemical_formula_moiety         'C33 H27 N O4 S'
_chemical_formula_sum            'C33 H27 N O4 S'
_chemical_formula_weight         533.61
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3'
_space_group_name_Hall           'R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   27.6807(5)
_cell_length_b                   27.6807(5)
_cell_length_c                   9.6164(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6381.2(3)
_cell_formula_units_Z            9
_cell_measurement_reflns_used    7132
_cell_measurement_temperature    293.3(7)
_cell_measurement_theta_max      71.6710
_cell_measurement_theta_min      5.9010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.318
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13695
_diffrn_reflns_point_group_measured_fraction_full 0.881
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.683
_diffrn_reflns_theta_min         4.955
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.3(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00  31.00   1.00    2.79    --  -36.04  57.00  90.00   84
  2  ω   -103.00 -19.00   1.00    2.79    --  -36.04 -57.00 -60.00   84
  3  ω      9.00 104.00   1.00    2.79    --   36.04  77.00 -30.00   95
  4  ω     36.00  97.00   1.00    2.79    --   36.04  38.00-150.00   61
  5  ω     20.00  45.00   1.00    2.79    --   36.04  57.00-120.00   25
  6  ω     23.00  49.00   1.00    2.79    --   36.04  38.00 -90.00   26
  7  ω     21.00  47.00   1.00    2.79    --   36.04  57.00 150.00   26
  8  ω     25.00  54.00   1.00    2.79    --   36.04  57.00-180.00   29
  9  ω     18.00  48.00   1.00    2.79    --   36.04  77.00 -90.00   30
 10  ω      2.00  75.00   1.00    2.79    --   36.04 -99.00 150.00   73
 11  ω    132.00 165.00   1.00   11.17    --  106.21  77.00-150.00   33
 12  ω     79.00 105.00   1.00   11.17    --  106.21  77.00-120.00   26
 13  ω     79.00 105.00   1.00   11.17    --  106.21  77.00 -90.00   26
 14  ω     79.00 105.00   1.00   11.17    --  106.21  77.00-150.00   26
 15  ω     90.00 115.00   1.00   11.17    --  106.21  61.00-150.00   25
 16  ω     88.00 114.00   1.00   11.17    --  106.21  61.00 -60.00   26
 17  ω    150.00 176.00   1.00   11.17    --  106.21  15.00 -90.00   26
 18  ω     88.00 114.00   1.00   11.17    --  106.21  61.00-120.00   26
 19  ω     91.00 118.00   1.00   11.17    --  106.21  61.00 -90.00   27
 20  ω     85.00 113.00   1.00   11.17    --  106.21-111.00-180.00   28
 21  ω     71.00  97.00   1.00   11.17    --  106.21  15.00 -60.00   26
 22  ω    120.00 173.00   1.00   11.17    --  106.21  77.00 -60.00   53
 23  ω     71.00  97.00   1.00   11.17    --  106.21  15.00 -30.00   26
 24  ω     87.00 113.00   1.00   11.17    --  106.21  30.00 -90.00   26
 25  ω     38.00  63.00   1.00   11.17    --  106.21-111.00-180.00   25
 26  ω     88.00 114.00   1.00   11.17    --  106.21  61.00 150.00   26
 27  ω     88.00 145.00   1.00   11.17    --  106.21  61.00-180.00   57
 28  ω     87.00 122.00   1.00   11.17    --  106.21  30.00 -30.00   35
 29  ω     89.00 115.00   1.00   11.17    --  106.21  61.00 -30.00   26
 30  ω     79.00 104.00   1.00   11.17    --  106.21  77.00 -60.00   25
 31  ω    137.00 164.00   1.00   11.17    --  106.21  77.00 -90.00   27
 32  ω    112.00 174.00   1.00   11.17    --  106.21  77.00-120.00   62
 33  ω     91.00 117.00   1.00   11.17    --  106.21  30.00-120.00   26
 34  ω     89.00 115.00   1.00   11.17    --  106.21  30.00 -60.00   26
 35  ω     81.00 108.00   1.00   11.17    --  106.21  77.00 -30.00   27
 36  ω     69.00  94.00   1.00   11.17    --  106.21  15.00 -90.00   25
 37  ω     40.00 120.00   1.00   11.17    --  106.21 -77.00  60.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0262665000
_diffrn_orient_matrix_UB_12      -0.0639296000
_diffrn_orient_matrix_UB_13      -0.0001838000
_diffrn_orient_matrix_UB_21      -0.0585924000
_diffrn_orient_matrix_UB_22      -0.0065406000
_diffrn_orient_matrix_UB_23      0.0067697000
_diffrn_orient_matrix_UB_31      -0.0024258000
_diffrn_orient_matrix_UB_32      -0.0001832000
_diffrn_orient_matrix_UB_33      -0.1600352000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.748
_reflns_Friedel_fraction_full    0.764
_reflns_Friedel_fraction_max     0.741
_reflns_number_gt                4569
_reflns_number_total             4776
_reflns_odcompleteness_completeness 99.88
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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         0.401
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 1858 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         4776
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0507
_refine_ls_restrained_S_all      1.056
_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)+(0.1040P)²+1.3196P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1448
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00J(H00J)
2.b Secondary CH2 refined with riding coordinates:
 C00H(H00A,H00C)
2.c Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00E(H00E), C00F(H00F), C00G(H00G), C00K(H00K), C00M(H00M),
 C00N(H00N), C00Q(H00Q), C00R(H00R), C00S(H00S), C00V(H00V), C00W(H00W),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C012(H012), C013(H013)
2.d Idealised Me refined as rotating group:
 C00T(H00D,H00H,H00I), C011(H01A,H01B,H01C)
;
_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 0.37410(3) 0.50711(4) 0.30448(10) 0.0623(3) Uani 1 1 d . . . . .
O002 O 0.54023(11) 0.61461(13) 0.5634(3) 0.0697(8) Uani 1 1 d . . . . .
O003 O 0.33509(12) 0.58445(13) 0.3682(4) 0.0731(8) Uani 1 1 d . . . . .
O005 O 0.40871(12) 0.48334(14) 0.3192(4) 0.0781(9) Uani 1 1 d . . . . .
N006 N 0.40488(11) 0.56513(13) 0.4069(3) 0.0560(7) Uani 1 1 d . . . . .
C007 C 0.50856(13) 0.61925(14) 0.3484(4) 0.0547(8) Uani 1 1 d . . . . .
C008 C 0.37622(14) 0.59451(16) 0.4328(4) 0.0581(8) Uani 1 1 d . . . . .
C009 C 0.40987(17) 0.62448(18) 0.6748(5) 0.0653(9) Uani 1 1 d . . . . .
C00A C 0.55537(14) 0.63476(15) 0.4300(5) 0.0618(9) Uani 1 1 d . . . . .
C00B C 0.51436(16) 0.63727(16) 0.2112(5) 0.0637(9) Uani 1 1 d . . . . .
H00B H 0.4831 0.6270 0.1560 0.076 Uiso 1 1 calc R . . . .
C00C C 0.48302(15) 0.58609(16) 0.5672(4) 0.0603(9) Uani 1 1 d . . . . .
C00D C 0.56788(18) 0.67105(18) 0.1578(6) 0.0753(12) Uani 1 1 d . . . . .
C00E C 0.21259(17) 0.4304(2) 0.4132(7) 0.0861(15) Uani 1 1 d . . . . .
H00E H 0.1803 0.4299 0.3838 0.103 Uiso 1 1 calc R . . . .
C00F C 0.39928(16) 0.63560(16) 0.5467(5) 0.0632(9) Uani 1 1 d . . . . .
H00F H 0.4070 0.6717 0.5281 0.076 Uiso 1 1 calc R . . . .
C00G C 0.26227(17) 0.46386(19) 0.3432(6) 0.0742(11) Uani 1 1 d . . . . .
H00G H 0.2634 0.4853 0.2674 0.089 Uiso 1 1 calc R . . . .
C00H C 0.40157(19) 0.56838(19) 0.7152(5) 0.0689(10) Uani 1 1 d . . . . .
H00A H 0.3739 0.5401 0.6544 0.083 Uiso 1 1 calc R . . . .
H00C H 0.3874 0.5599 0.8096 0.083 Uiso 1 1 calc R . . . .
C00I C 0.46209(13) 0.58734(14) 0.4413(4) 0.0538(8) Uani 1 1 d . . . . .
C00J C 0.45636(19) 0.5660(2) 0.7062(5) 0.0684(10) Uani 1 1 d . . . . .
H00J H 0.4820 0.5922 0.7756 0.082 Uiso 1 1 calc R . . . .
C00K C 0.4167(4) 0.6606(4) 0.9160(7) 0.112(2) Uani 1 1 d . . . . .
H00K H 0.3889 0.6261 0.9478 0.134 Uiso 1 1 calc R . . . .
C00L C 0.4350(3) 0.6701(2) 0.7794(6) 0.0842(14) Uani 1 1 d . . . . .
C00M C 0.30834(16) 0.43199(17) 0.4986(6) 0.0715(11) Uani 1 1 d . . . . .
H00M H 0.3406 0.4325 0.5280 0.086 Uiso 1 1 calc R . . . .
C00N C 0.60868(15) 0.66788(19) 0.3806(7) 0.0822(16) Uani 1 1 d . . . . .
H00N H 0.6398 0.6778 0.4360 0.099 Uiso 1 1 calc R . . . .
C00O C 0.20966(19) 0.3977(2) 0.5255(7) 0.0876(16) Uani 1 1 d . . . . .
C00P C 0.4450(2) 0.5081(2) 0.7471(5) 0.0745(11) Uani 1 1 d . . . . .
C00Q C 0.4330(3) 0.4182(3) 0.6916(8) 0.1035(19) Uani 1 1 d . . . . .
H00Q H 0.4351 0.3944 0.6267 0.124 Uiso 1 1 calc R . . . .
C00R C 0.2586(2) 0.3988(2) 0.5637(7) 0.0844(14) Uani 1 1 d . . . . .
H00R H 0.2575 0.3762 0.6364 0.101 Uiso 1 1 calc R . . . .
C00S C 0.4479(2) 0.4723(2) 0.6529(6) 0.0812(12) Uani 1 1 d . . . . .
H00S H 0.4598 0.4843 0.5625 0.097 Uiso 1 1 calc R . . . .
C00T C 0.5765(3) 0.6921(3) 0.0117(8) 0.110(2) Uani 1 1 d . . . . .
H00D H 0.5414 0.6841 -0.0274 0.166 Uiso 1 1 calc GR . . . .
H00H H 0.5920 0.6740 -0.0424 0.166 Uiso 1 1 calc GR . . . .
H00I H 0.6017 0.7316 0.0112 0.166 Uiso 1 1 calc GR . . . .
C00U C 0.30993(14) 0.46458(16) 0.3891(5) 0.0627(9) Uani 1 1 d . . . . .
C00V C 0.61369(18) 0.68585(19) 0.2432(7) 0.0816(15) Uani 1 1 d . . . . .
H00V H 0.6492 0.7087 0.2072 0.098 Uiso 1 1 calc R . . . .
C00W C 0.4281(4) 0.4892(4) 0.8818(7) 0.116(2) Uani 1 1 d . . . . .
H00W H 0.4267 0.5131 0.9475 0.139 Uiso 1 1 calc R . . . .
C00X C 0.4785(3) 0.7224(2) 0.7388(8) 0.104(2) Uani 1 1 d . . . . .
H00X H 0.4896 0.7280 0.6462 0.125 Uiso 1 1 calc R . . . .
C00Y C 0.4879(5) 0.7584(4) 0.9598(11) 0.132(3) Uani 1 1 d . . . . .
H00Y H 0.5059 0.7880 1.0216 0.159 Uiso 1 1 calc R . . . .
C00Z C 0.4152(4) 0.3993(4) 0.8238(10) 0.123(3) Uani 1 1 d . . . . .
H00Z H 0.4046 0.3628 0.8487 0.148 Uiso 1 1 calc R . . . .
C010 C 0.4456(4) 0.7107(6) 1.0078(8) 0.132(3) Uani 1 1 d . . . . .
H010 H 0.4339 0.7086 1.0995 0.159 Uiso 1 1 calc R . . . .
C011 C 0.1557(3) 0.3631(3) 0.6009(11) 0.126(3) Uani 1 1 d . . . . .
H01A H 0.1630 0.3530 0.6907 0.189 Uiso 1 1 calc GR . . . .
H01B H 0.1325 0.3299 0.5483 0.189 Uiso 1 1 calc GR . . . .
H01C H 0.1370 0.3842 0.6119 0.189 Uiso 1 1 calc GR . . . .
C012 C 0.5055(5) 0.7660(3) 0.8314(10) 0.131(3) Uani 1 1 d . . . . .
H012 H 0.5355 0.7999 0.8031 0.157 Uiso 1 1 calc R . . . .
C013 C 0.4135(5) 0.4357(5) 0.9196(10) 0.144(3) Uani 1 1 d . . . . .
H013 H 0.4024 0.4239 1.0104 0.172 Uiso 1 1 calc R . . . .
O1 O 0.36485(13) 0.52143(17) 0.1699(4) 0.0850(10) Uani 1 1 d . . . . .


_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 O005 1.415(3) . ?
S001 N006 1.705(3) . ?
S001 C00U 1.764(4) . ?
S001 O1 1.414(4) . ?
O002 C00A 1.378(6) . ?
O002 C00C 1.372(5) . ?
O003 C008 1.201(5) . ?
N006 C008 1.413(5) . ?
N006 C00I 1.422(4) . ?
C007 C00A 1.387(5) . ?
C007 C00B 1.391(6) . ?
C007 C00I 1.449(5) . ?
C008 C00F 1.475(6) . ?
C009 C00F 1.337(6) . ?
C009 C00H 1.503(6) . ?
C009 C00L 1.488(6) . ?
C00A C00N 1.375(6) . ?
C00B H00B 0.9300 . ?
C00B C00D 1.396(6) . ?
C00C C00I 1.349(5) . ?
C00C C00J 1.494(7) . ?
C00D C00T 1.493(9) . ?
C00D C00V 1.389(8) . ?
C00E H00E 0.9300 . ?
C00E C00G 1.389(7) . ?
C00E C00O 1.386(7) . ?
C00F H00F 0.9300 . ?
C00G H00G 0.9300 . ?
C00G C00U 1.382(5) . ?
C00H H00A 0.9700 . ?
C00H H00C 0.9700 . ?
C00H C00J 1.553(6) . ?
C00J H00J 0.9800 . ?
C00J C00P 1.523(7) . ?
C00K H00K 0.9300 . ?
C00K C00L 1.385(9) . ?
C00K C010 1.493(13) . ?
C00L C00X 1.397(10) . ?
C00M H00M 0.9300 . ?
C00M C00R 1.366(7) . ?
C00M C00U 1.373(6) . ?
C00N H00N 0.9300 . ?
C00N C00V 1.394(9) . ?
C00O C00R 1.388(6) . ?
C00O C011 1.497(7) . ?
C00P C00S 1.374(7) . ?
C00P C00W 1.388(8) . ?
C00Q H00Q 0.9300 . ?
C00Q C00S 1.391(8) . ?
C00Q C00Z 1.368(12) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00T H00D 0.9600 . ?
C00T H00H 0.9600 . ?
C00T H00I 0.9600 . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00W C013 1.374(12) . ?
C00X H00X 0.9300 . ?
C00X C012 1.381(9) . ?
C00Y H00Y 0.9300 . ?
C00Y C010 1.336(14) . ?
C00Y C012 1.305(13) . ?
C00Z H00Z 0.9300 . ?
C00Z C013 1.384(14) . ?
C010 H010 0.9300 . ?
C011 H01A 0.9600 . ?
C011 H01B 0.9600 . ?
C011 H01C 0.9600 . ?
C012 H012 0.9300 . ?
C013 H013 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
O005 S001 N006 104.16(16) . . ?
O005 S001 C00U 109.5(2) . . ?
N006 S001 C00U 102.97(18) . . ?
O1 S001 O005 118.8(2) . . ?
O1 S001 N006 109.9(2) . . ?
O1 S001 C00U 110.25(19) . . ?
C00C O002 C00A 106.7(3) . . ?
C008 N006 S001 118.9(2) . . ?
C008 N006 C00I 122.3(3) . . ?
C00I N006 S001 117.8(2) . . ?
C00A C007 C00B 120.2(4) . . ?
C00A C007 C00I 104.3(4) . . ?
C00B C007 C00I 135.4(3) . . ?
O003 C008 N006 121.0(4) . . ?
O003 C008 C00F 123.9(3) . . ?
N006 C008 C00F 115.1(3) . . ?
C00F C009 C00H 122.6(4) . . ?
C00F C009 C00L 119.4(4) . . ?
C00L C009 C00H 117.9(4) . . ?
O002 C00A C007 110.7(3) . . ?
C00N C00A O002 126.8(4) . . ?
C00N C00A C007 122.4(5) . . ?
C007 C00B H00B 120.6 . . ?
C007 C00B C00D 118.9(4) . . ?
C00D C00B H00B 120.6 . . ?
O002 C00C C00J 116.8(3) . . ?
C00I C00C O002 110.4(4) . . ?
C00I C00C C00J 132.3(4) . . ?
C00B C00D C00T 121.1(5) . . ?
C00V C00D C00B 119.1(5) . . ?
C00V C00D C00T 119.8(5) . . ?
C00G C00E H00E 119.0 . . ?
C00O C00E H00E 119.0 . . ?
C00O C00E C00G 121.9(4) . . ?
C008 C00F H00F 117.7 . . ?
C009 C00F C008 124.5(4) . . ?
C009 C00F H00F 117.7 . . ?
C00E C00G H00G 120.8 . . ?
C00U C00G C00E 118.4(4) . . ?
C00U C00G H00G 120.8 . . ?
C009 C00H H00A 109.1 . . ?
C009 C00H H00C 109.1 . . ?
C009 C00H C00J 112.4(4) . . ?
H00A C00H H00C 107.9 . . ?
C00J C00H H00A 109.1 . . ?
C00J C00H H00C 109.1 . . ?
N006 C00I C007 125.3(3) . . ?
C00C C00I N006 126.7(4) . . ?
C00C C00I C007 107.9(3) . . ?
C00C C00J C00H 110.2(3) . . ?
C00C C00J H00J 107.1 . . ?
C00C C00J C00P 115.2(4) . . ?
C00H C00J H00J 107.1 . . ?
C00P C00J C00H 109.8(4) . . ?
C00P C00J H00J 107.1 . . ?
C00L C00K H00K 122.9 . . ?
C00L C00K C010 114.2(8) . . ?
C010 C00K H00K 122.9 . . ?
C00K C00L C009 120.6(6) . . ?
C00K C00L C00X 120.4(6) . . ?
C00X C00L C009 119.0(5) . . ?
C00R C00M H00M 120.6 . . ?
C00R C00M C00U 118.9(4) . . ?
C00U C00M H00M 120.6 . . ?
C00A C00N H00N 121.7 . . ?
C00A C00N C00V 116.6(4) . . ?
C00V C00N H00N 121.7 . . ?
C00E C00O C00R 116.9(4) . . ?
C00E C00O C011 120.6(4) . . ?
C00R C00O C011 122.5(5) . . ?
C00S C00P C00J 122.2(5) . . ?
C00S C00P C00W 118.3(5) . . ?
C00W C00P C00J 119.4(5) . . ?
C00S C00Q H00Q 119.5 . . ?
C00Z C00Q H00Q 119.5 . . ?
C00Z C00Q C00S 121.1(7) . . ?
C00M C00R C00O 122.6(4) . . ?
C00M C00R H00R 118.7 . . ?
C00O C00R H00R 118.7 . . ?
C00P C00S C00Q 120.5(6) . . ?
C00P C00S H00S 119.8 . . ?
C00Q C00S H00S 119.8 . . ?
C00D C00T H00D 109.5 . . ?
C00D C00T H00H 109.5 . . ?
C00D C00T H00I 109.5 . . ?
H00D C00T H00H 109.5 . . ?
H00D C00T H00I 109.5 . . ?
H00H C00T H00I 109.5 . . ?
C00G C00U S001 119.9(4) . . ?
C00M C00U S001 118.9(3) . . ?
C00M C00U C00G 121.2(4) . . ?
C00D C00V C00N 122.8(4) . . ?
C00D C00V H00V 118.6 . . ?
C00N C00V H00V 118.6 . . ?
C00P C00W H00W 119.5 . . ?
C013 C00W C00P 121.0(8) . . ?
C013 C00W H00W 119.5 . . ?
C00L C00X H00X 118.8 . . ?
C012 C00X C00L 122.3(8) . . ?
C012 C00X H00X 118.8 . . ?
C010 C00Y H00Y 118.0 . . ?
C012 C00Y H00Y 118.0 . . ?
C012 C00Y C010 124.0(9) . . ?
C00Q C00Z H00Z 120.8 . . ?
C00Q C00Z C013 118.5(7) . . ?
C013 C00Z H00Z 120.8 . . ?
C00K C010 H010 119.6 . . ?
C00Y C010 C00K 120.7(7) . . ?
C00Y C010 H010 119.6 . . ?
C00O C011 H01A 109.5 . . ?
C00O C011 H01B 109.5 . . ?
C00O C011 H01C 109.5 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
C00X C012 H012 120.9 . . ?
C00Y C012 C00X 118.2(10) . . ?
C00Y C012 H012 120.9 . . ?
C00W C013 C00Z 120.7(8) . . ?
C00W C013 H013 119.7 . . ?
C00Z C013 H013 119.7 . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.783
_oxdiff_exptl_absorpt_empirical_full_min 0.663
