# 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_wtl-ldm-150k
_database_code_depnum_ccdc_archive 'CCDC 1966944'
loop_
_audit_author_name
_audit_author_address
LDM
;SiChuan university
China
;
_audit_update_record             
;
2019-11-20 deposited with the CCDC.	2020-08-13 downloaded from the CCDC.
;
_audit_creation_date             2019-11-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H31 Cl N2 O4 S'
_chemical_formula_sum            'C32 H31 Cl N2 O4 S'
_chemical_formula_weight         575.10
_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'
Cl Cl 0.3639 0.7018 '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                   8.29029(17)
_cell_length_b                   20.9516(4)
_cell_length_c                   8.39594(16)
_cell_angle_alpha                90
_cell_angle_beta                 97.0201(18)
_cell_angle_gamma                90
_cell_volume                     1447.40(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6782
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      71.7820
_cell_measurement_theta_min      4.1760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.165
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52373
_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    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13708
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.767
_diffrn_reflns_theta_min         4.220
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_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   -104.00 -20.00   1.00    1.00    --  -36.42 -57.00-180.00   84
  2  ω   -106.00 -18.00   1.00    1.00    --  -36.42 -38.00 -90.00   88
  3  ω   -104.00 -20.00   1.00    1.00    --  -36.42 -57.00  90.00   84
  4  ω   -104.00 -20.00   1.00    1.00    --  -36.42 -57.00   0.00   84
  5  ω     23.00  90.00   1.00    1.00    --   36.42-125.00 -30.00   67
  6  ω    -31.00  53.00   1.00    1.00    --   36.42 -57.00 -60.00   84
  7  ω     23.00  90.00   1.00    1.00    --   36.42-125.00 150.00   67
  8  ω    100.00 176.00   1.00    1.95    --  106.21 111.00 150.00   76
  9  ω     37.00 109.00   1.00    1.95    --  106.21 -94.00 -60.00   72
 10  ω     38.00 124.00   1.00    1.95    --  106.21 -45.00  60.00   86
 11  ω     89.00 175.00   1.00    1.95    --  106.21  45.00   0.00   86
 12  ω     39.00 133.00   1.00    1.95    --  106.21 -77.00 150.00   94
 13  ω     89.00 175.00   1.00    1.95    --  106.21  45.00-180.00   86
 14  ω     36.00 113.00   1.00    1.95    --  106.21-111.00-120.00   77
 15  ω     36.00 113.00   1.00    1.95    --  106.21-111.00  90.00   77
 16  ω     37.00 109.00   1.00    1.95    --  106.21 -94.00  90.00   72
 17  ω     36.00 128.00   1.00    1.95    --  106.21 -30.00 150.00   92
 18  ω     36.00 128.00   1.00    1.95    --  106.21 -30.00-120.00   92
 19  ω     39.00 133.00   1.00    1.95    --  106.21 -77.00 -30.00   94
 20  ω     35.00 145.00   1.00    1.95    --  106.21 -15.00 -30.00  110
 21  ω    -53.00  31.00   1.00    1.00    --  -36.42  57.00-120.00   84
 22  ω    -55.00  33.00   1.00    1.00    --  -36.42  38.00  90.00   88
 23  ω     10.00 104.00   1.00    1.00    --   36.42  77.00  60.00   94
 24  ω    -33.00  29.00   1.00    1.00    --   36.42 -38.00  90.00   62
;
_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      0.0349219000
_diffrn_orient_matrix_UB_12      0.0722360000
_diffrn_orient_matrix_UB_13      0.0040305000
_diffrn_orient_matrix_UB_21      0.1827393000
_diffrn_orient_matrix_UB_22      -0.0136004000
_diffrn_orient_matrix_UB_23      0.0434525000
_diffrn_orient_matrix_UB_31      0.0214131000
_diffrn_orient_matrix_UB_32      -0.0016886000
_diffrn_orient_matrix_UB_33      -0.1796201000
_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         0.923
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.969
_reflns_number_gt                5331
_reflns_number_total             5560
_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 1.171.39.46e (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         0.263
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 
;
 Flack x determined using 2380 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.021(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5560
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0536
_refine_ls_restrained_S_all      1.048
_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)+(0.0991P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1404
_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:
 C00F(H00F), C00N(H00N)
2.b Secondary CH2 refined with riding coordinates:
 C00J(H00A,H00B), C00O(H00C,H00E)
2.c Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00H(H00H), C00L(H00L), C00M(H00M), C00P(H00P), C00Q(H00Q),
 C00S(H00S), C00T(H00T), C00V(H00V), C00W(H00W), C010(H010), C011(H011),
 C013(H013)
2.d Idealised Me refined as rotating group:
 C00Y(H00G,H00I,H00J), C00Z(H00K,H00O,H00R), C012(H01A,H01B,H01C), C014(H01D,
 H01E,H01F)
;
_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
S01 S 0.41939(13) 0.66516(4) 0.74491(12) 0.0344(3) Uani 1 1 d . . . . .
Cl02 Cl -0.1446(2) 0.68903(6) 0.94288(19) 0.0663(5) Uani 1 1 d . . . . .
O003 O 0.0608(3) 0.44468(13) 0.3351(3) 0.0305(6) Uani 1 1 d . . . . .
O004 O 0.5089(3) 0.37381(12) 0.7225(4) 0.0299(6) Uani 1 1 d . . . . .
O005 O -0.0956(3) 0.39449(13) 0.4973(3) 0.0302(6) Uani 1 1 d . . . . .
O006 O 0.2477(3) 0.36229(13) 0.6127(4) 0.0343(6) Uani 1 1 d . . . . .
N007 N 0.2825(4) 0.56824(14) 0.5818(4) 0.0219(6) Uani 1 1 d . . . . .
N008 N 0.5587(4) 0.55361(16) 0.6915(4) 0.0287(7) Uani 1 1 d . . . . .
C009 C 0.1735(4) 0.62005(17) 0.5517(4) 0.0237(7) Uani 1 1 d . . . . .
C00A C 0.3788(4) 0.46370(17) 0.6095(4) 0.0231(7) Uani 1 1 d . . . . .
C00B C 0.2484(4) 0.50234(16) 0.5894(4) 0.0223(7) Uani 1 1 d . . . . .
C00C C 0.0694(5) 0.52261(18) 0.8793(4) 0.0262(7) Uani 1 1 d . . . . .
C00D C 0.0349(5) 0.62224(18) 0.4418(5) 0.0268(7) Uani 1 1 d . . . . .
H00D H 0.0011 0.5865 0.3812 0.032 Uiso 1 1 calc R . . . .
C00E C 0.0044(4) 0.43356(17) 0.4743(4) 0.0234(7) Uani 1 1 d . . . . .
C00F C 0.0722(4) 0.48316(17) 0.5979(4) 0.0229(7) Uani 1 1 d . . . . .
H00F H 0.0085 0.5219 0.5708 0.027 Uiso 1 1 calc R . . . .
C00G C 0.2276(5) 0.67560(18) 0.6331(5) 0.0302(8) Uani 1 1 d . . . . .
C00H C -0.0394(5) 0.5728(2) 0.8655(5) 0.0299(8) Uani 1 1 d . . . . .
H00H H -0.1328 0.5710 0.7920 0.036 Uiso 1 1 calc R . . . .
C00I C 0.4326(5) 0.58744(18) 0.6682(4) 0.0266(7) Uani 1 1 d . . . . .
C00J C 0.0400(5) 0.46577(18) 0.7696(4) 0.0263(7) Uani 1 1 d . . . . .
H00A H -0.0715 0.4515 0.7681 0.032 Uiso 1 1 calc R . . . .
H00B H 0.1110 0.4310 0.8097 0.032 Uiso 1 1 calc R . . . .
C00K C 0.3669(4) 0.39490(17) 0.6456(4) 0.0244(7) Uani 1 1 d . . . . .
C00L C 0.1413(6) 0.7323(2) 0.6145(6) 0.0368(9) Uani 1 1 d . . . . .
H00L H 0.1777 0.7686 0.6716 0.044 Uiso 1 1 calc R . . . .
C00M C -0.0534(5) 0.6792(2) 0.4235(5) 0.0351(9) Uani 1 1 d . . . . .
H00M H -0.1489 0.6807 0.3529 0.042 Uiso 1 1 calc R . . . .
C00N C 0.5443(4) 0.49312(18) 0.6008(5) 0.0263(7) Uani 1 1 d . . . . .
H00N H 0.6261 0.4636 0.6530 0.032 Uiso 1 1 calc R . . . .
C00O C 0.0028(5) 0.4037(2) 0.2004(5) 0.0355(9) Uani 1 1 d . . . . .
H00C H -0.0312 0.4295 0.1064 0.043 Uiso 1 1 calc R . . . .
H00E H -0.0900 0.3791 0.2256 0.043 Uiso 1 1 calc R . . . .
C00P C 0.5531(5) 0.4497(2) 0.3223(6) 0.0363(9) Uani 1 1 d . . . . .
H00P H 0.5137 0.4114 0.3580 0.044 Uiso 1 1 calc R . . . .
C00Q C 0.2068(5) 0.5261(2) 0.9903(5) 0.0376(9) Uani 1 1 d . . . . .
H00Q H 0.2806 0.4925 0.9991 0.045 Uiso 1 1 calc R . . . .
C00R C 0.5377(5) 0.30615(19) 0.7630(6) 0.0353(9) Uani 1 1 d . . . . .
C00S C -0.0006(6) 0.7334(2) 0.5089(6) 0.0389(10) Uani 1 1 d . . . . .
H00S H -0.0609 0.7709 0.4951 0.047 Uiso 1 1 calc R . . . .
C00T C 0.2360(6) 0.5790(3) 1.0884(6) 0.0499(12) Uani 1 1 d . . . . .
H00T H 0.3281 0.5807 1.1636 0.060 Uiso 1 1 calc R . . . .
C00U C 0.5783(4) 0.50178(19) 0.4273(5) 0.0281(8) Uani 1 1 d . . . . .
C00V C 0.6452(5) 0.5118(3) 0.1094(6) 0.0467(12) Uani 1 1 d . . . . .
H00V H 0.6664 0.5153 0.0036 0.056 Uiso 1 1 calc R . . . .
C00W C 0.6377(5) 0.5578(2) 0.3714(6) 0.0398(10) Uani 1 1 d . . . . .
H00W H 0.6556 0.5927 0.4396 0.048 Uiso 1 1 calc R . . . .
C00X C -0.0075(6) 0.6253(2) 0.9619(6) 0.0391(10) Uani 1 1 d . . . . .
C00Y C 0.1362(7) 0.3597(3) 0.1671(6) 0.0491(11) Uani 1 1 d . . . . .
H00G H 0.1006 0.3344 0.0742 0.074 Uiso 1 1 calc GR . . . .
H00I H 0.1641 0.3323 0.2578 0.074 Uiso 1 1 calc GR . . . .
H00J H 0.2296 0.3843 0.1478 0.074 Uiso 1 1 calc GR . . . .
C00Z C 0.4257(7) 0.2846(2) 0.8823(7) 0.0498(12) Uani 1 1 d . . . . .
H00K H 0.4337 0.3139 0.9710 0.075 Uiso 1 1 calc GR . . . .
H00O H 0.4567 0.2427 0.9207 0.075 Uiso 1 1 calc GR . . . .
H00R H 0.3157 0.2837 0.8309 0.075 Uiso 1 1 calc GR . . . .
C010 C 0.5869(6) 0.4554(3) 0.1656(6) 0.0454(11) Uani 1 1 d . . . . .
H010 H 0.5699 0.4207 0.0967 0.054 Uiso 1 1 calc R . . . .
C011 C 0.6711(6) 0.5624(3) 0.2127(6) 0.0501(13) Uani 1 1 d . . . . .
H011 H 0.7116 0.6005 0.1765 0.060 Uiso 1 1 calc R . . . .
C012 C 0.5181(7) 0.2662(3) 0.6115(7) 0.0541(13) Uani 1 1 d . . . . .
H01A H 0.4055 0.2649 0.5682 0.081 Uiso 1 1 calc GR . . . .
H01B H 0.5560 0.2236 0.6362 0.081 Uiso 1 1 calc GR . . . .
H01C H 0.5804 0.2848 0.5342 0.081 Uiso 1 1 calc GR . . . .
C013 C 0.1276(7) 0.6294(3) 1.0739(6) 0.0503(13) Uani 1 1 d . . . . .
H013 H 0.1457 0.6653 1.1387 0.060 Uiso 1 1 calc R . . . .
C014 C 0.7141(7) 0.3083(2) 0.8404(9) 0.0569(15) Uani 1 1 d . . . . .
H01D H 0.7830 0.3202 0.7613 0.085 Uiso 1 1 calc GR . . . .
H01E H 0.7455 0.2670 0.8829 0.085 Uiso 1 1 calc GR . . . .
H01F H 0.7248 0.3391 0.9257 0.085 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
S01 C00G 1.759(4) . ?
S01 C00I 1.759(4) . ?
Cl02 C00X 1.747(5) . ?
O003 C00E 1.331(5) . ?
O003 C00O 1.454(5) . ?
O004 C00K 1.346(4) . ?
O004 C00R 1.471(4) . ?
O005 C00E 1.197(5) . ?
O006 C00K 1.205(5) . ?
N007 C009 1.415(5) . ?
N007 C00B 1.412(4) . ?
N007 C00I 1.420(5) . ?
N008 C00I 1.258(5) . ?
N008 C00N 1.476(5) . ?
C009 C00D 1.384(6) . ?
C009 C00G 1.395(5) . ?
C00A C00B 1.344(5) . ?
C00A C00K 1.479(5) . ?
C00A C00N 1.514(5) . ?
C00B C00F 1.525(5) . ?
C00C C00H 1.381(6) . ?
C00C C00J 1.507(5) . ?
C00C C00Q 1.382(6) . ?
C00D H00D 0.9300 . ?
C00D C00M 1.398(5) . ?
C00E C00F 1.527(5) . ?
C00F H00F 0.9800 . ?
C00F C00J 1.541(5) . ?
C00G C00L 1.385(6) . ?
C00H H00H 0.9300 . ?
C00H C00X 1.373(6) . ?
C00J H00A 0.9700 . ?
C00J H00B 0.9700 . ?
C00L H00L 0.9300 . ?
C00L C00S 1.384(7) . ?
C00M H00M 0.9300 . ?
C00M C00S 1.386(7) . ?
C00N H00N 0.9800 . ?
C00N C00U 1.528(5) . ?
C00O H00C 0.9700 . ?
C00O H00E 0.9700 . ?
C00O C00Y 1.492(7) . ?
C00P H00P 0.9300 . ?
C00P C00U 1.402(6) . ?
C00P C010 1.384(7) . ?
C00Q H00Q 0.9300 . ?
C00Q C00T 1.385(7) . ?
C00R C00Z 1.515(7) . ?
C00R C012 1.514(7) . ?
C00R C014 1.527(7) . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00T C013 1.382(9) . ?
C00U C00W 1.377(6) . ?
C00V H00V 0.9300 . ?
C00V C010 1.380(8) . ?
C00V C011 1.371(8) . ?
C00W H00W 0.9300 . ?
C00W C011 1.397(7) . ?
C00X C013 1.375(8) . ?
C00Y H00G 0.9600 . ?
C00Y H00I 0.9600 . ?
C00Y H00J 0.9600 . ?
C00Z H00K 0.9600 . ?
C00Z H00O 0.9600 . ?
C00Z H00R 0.9600 . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C012 H01A 0.9600 . ?
C012 H01B 0.9600 . ?
C012 H01C 0.9600 . ?
C013 H013 0.9300 . ?
C014 H01D 0.9600 . ?
C014 H01E 0.9600 . ?
C014 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
C00G S01 C00I 90.71(18) . . ?
C00E O003 C00O 117.4(3) . . ?
C00K O004 C00R 122.3(3) . . ?
C009 N007 C00I 112.0(3) . . ?
C00B N007 C009 129.1(3) . . ?
C00B N007 C00I 114.9(3) . . ?
C00I N008 C00N 113.0(3) . . ?
C00D C009 N007 127.2(3) . . ?
C00D C009 C00G 119.3(3) . . ?
C00G C009 N007 113.1(3) . . ?
C00B C00A C00K 122.7(3) . . ?
C00B C00A C00N 117.9(3) . . ?
C00K C00A C00N 119.3(3) . . ?
N007 C00B C00F 117.2(3) . . ?
C00A C00B N007 115.6(3) . . ?
C00A C00B C00F 126.5(3) . . ?
C00H C00C C00J 119.7(4) . . ?
C00H C00C C00Q 119.5(4) . . ?
C00Q C00C C00J 120.8(4) . . ?
C009 C00D H00D 120.6 . . ?
C009 C00D C00M 118.8(4) . . ?
C00M C00D H00D 120.6 . . ?
O003 C00E C00F 109.7(3) . . ?
O005 C00E O003 125.9(4) . . ?
O005 C00E C00F 124.1(3) . . ?
C00B C00F C00E 115.0(3) . . ?
C00B C00F H00F 105.2 . . ?
C00B C00F C00J 112.5(3) . . ?
C00E C00F H00F 105.2 . . ?
C00E C00F C00J 112.5(3) . . ?
C00J C00F H00F 105.2 . . ?
C009 C00G S01 111.9(3) . . ?
C00L C00G S01 126.0(3) . . ?
C00L C00G C009 122.0(4) . . ?
C00C C00H H00H 120.5 . . ?
C00X C00H C00C 119.0(4) . . ?
C00X C00H H00H 120.5 . . ?
N007 C00I S01 111.0(3) . . ?
N008 C00I S01 123.5(3) . . ?
N008 C00I N007 125.4(3) . . ?
C00C C00J C00F 110.6(3) . . ?
C00C C00J H00A 109.5 . . ?
C00C C00J H00B 109.5 . . ?
C00F C00J H00A 109.5 . . ?
C00F C00J H00B 109.5 . . ?
H00A C00J H00B 108.1 . . ?
O004 C00K C00A 110.0(3) . . ?
O006 C00K O004 124.6(3) . . ?
O006 C00K C00A 125.4(3) . . ?
C00G C00L H00L 120.9 . . ?
C00S C00L C00G 118.3(4) . . ?
C00S C00L H00L 120.9 . . ?
C00D C00M H00M 119.5 . . ?
C00S C00M C00D 121.0(4) . . ?
C00S C00M H00M 119.5 . . ?
N008 C00N C00A 110.0(3) . . ?
N008 C00N H00N 107.6 . . ?
N008 C00N C00U 112.1(3) . . ?
C00A C00N H00N 107.6 . . ?
C00A C00N C00U 111.6(3) . . ?
C00U C00N H00N 107.6 . . ?
O003 C00O H00C 109.8 . . ?
O003 C00O H00E 109.8 . . ?
O003 C00O C00Y 109.2(4) . . ?
H00C C00O H00E 108.3 . . ?
C00Y C00O H00C 109.8 . . ?
C00Y C00O H00E 109.8 . . ?
C00U C00P H00P 120.1 . . ?
C010 C00P H00P 120.1 . . ?
C010 C00P C00U 119.9(4) . . ?
C00C C00Q H00Q 119.6 . . ?
C00C C00Q C00T 120.9(4) . . ?
C00T C00Q H00Q 119.6 . . ?
O004 C00R C00Z 110.2(3) . . ?
O004 C00R C012 109.9(4) . . ?
O004 C00R C014 100.9(3) . . ?
C00Z C00R C014 111.1(5) . . ?
C012 C00R C00Z 112.3(4) . . ?
C012 C00R C014 111.9(4) . . ?
C00L C00S C00M 120.5(4) . . ?
C00L C00S H00S 119.8 . . ?
C00M C00S H00S 119.8 . . ?
C00Q C00T H00T 120.2 . . ?
C013 C00T C00Q 119.6(5) . . ?
C013 C00T H00T 120.2 . . ?
C00P C00U C00N 118.4(3) . . ?
C00W C00U C00N 122.8(4) . . ?
C00W C00U C00P 118.7(4) . . ?
C010 C00V H00V 120.6 . . ?
C011 C00V H00V 120.6 . . ?
C011 C00V C010 118.7(4) . . ?
C00U C00W H00W 119.8 . . ?
C00U C00W C011 120.4(5) . . ?
C011 C00W H00W 119.8 . . ?
C00H C00X Cl02 118.9(4) . . ?
C00H C00X C013 122.4(4) . . ?
C013 C00X Cl02 118.8(4) . . ?
C00O C00Y H00G 109.5 . . ?
C00O C00Y H00I 109.5 . . ?
C00O C00Y H00J 109.5 . . ?
H00G C00Y H00I 109.5 . . ?
H00G C00Y H00J 109.5 . . ?
H00I C00Y H00J 109.5 . . ?
C00R C00Z H00K 109.5 . . ?
C00R C00Z H00O 109.5 . . ?
C00R C00Z H00R 109.5 . . ?
H00K C00Z H00O 109.5 . . ?
H00K C00Z H00R 109.5 . . ?
H00O C00Z H00R 109.5 . . ?
C00P C010 H010 119.4 . . ?
C00V C010 C00P 121.3(5) . . ?
C00V C010 H010 119.4 . . ?
C00V C011 C00W 121.0(5) . . ?
C00V C011 H011 119.5 . . ?
C00W C011 H011 119.5 . . ?
C00R C012 H01A 109.5 . . ?
C00R C012 H01B 109.5 . . ?
C00R C012 H01C 109.5 . . ?
H01A C012 H01B 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
C00T C013 H013 120.7 . . ?
C00X C013 C00T 118.7(4) . . ?
C00X C013 H013 120.7 . . ?
C00R C014 H01D 109.5 . . ?
C00R C014 H01E 109.5 . . ?
C00R C014 H01F 109.5 . . ?
H01D C014 H01E 109.5 . . ?
H01D C014 H01F 109.5 . . ?
H01E C014 H01F 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2019-11-20
_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 1.807
_oxdiff_exptl_absorpt_empirical_full_min 0.699
