# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_cl-la-62
_database_code_depnum_ccdc_archive 'CCDC 1971750'
loop_
_audit_author_name
_audit_author_address
'Long Chen'
;Chengdu University
China
;
_audit_update_record             
;
2019-12-13 deposited with the CCDC.	2020-03-10 downloaded from the CCDC.
;
_audit_creation_date             2019-09-10
_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         'C40 H32 N O3 P S'
_chemical_formula_sum            'C40 H32 N O3 P S'
_chemical_formula_weight         637.69
_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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.7102(2)
_cell_length_b                   18.3553(4)
_cell_length_c                   17.5793(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.485(2)
_cell_angle_gamma                90
_cell_volume                     3296.24(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8420
_cell_measurement_temperature    296.2(4)
_cell_measurement_theta_max      71.5630
_cell_measurement_theta_min      4.3180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.645
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47576
_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    1.285
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17620
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.818
_diffrn_reflns_theta_min         4.328
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.2(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.941
_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    1.94    --  -36.04  57.00 -90.00   84
  2  ω   -104.00  -9.00   1.00    1.94    --  -36.04 -77.00 -30.00   95
  3  ω     23.00  89.00   1.00    1.94    --   36.04-125.00   0.00   66
  4  ω      1.00  75.00   1.00    1.94    --   36.04 -99.00 -90.00   74
  5  ω      7.00 107.00   1.00    1.94    --   36.04  19.00  60.00  100
  6  ω     36.00 113.00   1.00    7.78    --  106.21-111.00 -60.00   77
  7  ω     38.00 124.00   1.00    7.78    --  106.21 -45.00-150.00   86
  8  ω     85.00 176.00   1.00    7.78    --  106.21  30.00 150.00   91
  9  ω     38.00 124.00   1.00    7.78    --  106.21 -45.00   0.00   86
 10  ω     37.00 109.00   1.00    7.78    --  106.21 -94.00   0.00   72
 11  ω     36.00 113.00   1.00    7.78    --  106.21-111.00-120.00   77
 12  ω    100.00 176.00   1.00    7.78    --  106.21 111.00-150.00   76
 13  ω     79.00 170.00   1.00    7.78    --  106.21  77.00-180.00   91
 14  ω     57.00 133.00   1.00    7.78    --  106.21 -77.00  60.00   76
;
_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      0.0173598000
_diffrn_orient_matrix_UB_12      0.0692171000
_diffrn_orient_matrix_UB_13      -0.0453322000
_diffrn_orient_matrix_UB_21      0.0552364000
_diffrn_orient_matrix_UB_22      0.0404468000
_diffrn_orient_matrix_UB_23      0.0798298000
_diffrn_orient_matrix_UB_31      0.1393519000
_diffrn_orient_matrix_UB_32      -0.0246422000
_diffrn_orient_matrix_UB_33      0.0038488000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5374
_reflns_number_total             6086
_reflns_odcompleteness_completeness 95.72
_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         0.458
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         6086
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0640
_refine_ls_restrained_S_all      1.055
_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)+(0.1203P)²+0.9265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1750
_refine_ls_wR_factor_ref         0.1823
_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 Ternary CH refined with riding coordinates:
 C00C(H00C)
2.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00F(H00F), 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),
 C00Z(H00Z), C010(H010), C011(H011), C013(H013), C014(H014), C015(H015),
 C016(H016), C017(H017), C018(H018), C01A(H01D)
2.c Idealised Me refined as rotating group:
 C019(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
P001 P 0.77124(5) 0.31204(3) 0.29254(3) 0.03827(18) Uani 1 1 d . . . . .
S02 S 0.45279(6) 0.39844(3) 0.36459(4) 0.0469(2) Uani 1 1 d . . . . .
O003 O 0.82221(17) 0.24259(10) 0.27056(10) 0.0511(4) Uani 1 1 d . . . . .
O004 O 0.3357(2) 0.41735(12) 0.30508(13) 0.0651(6) Uani 1 1 d . . . . .
N005 N 0.48115(18) 0.30990(10) 0.34893(11) 0.0391(4) Uani 1 1 d . . . . .
O006 O 0.5700(2) 0.43748(9) 0.36992(14) 0.0590(5) Uani 1 1 d . . . . .
C007 C 0.5799(2) 0.20283(12) 0.39807(12) 0.0358(4) Uani 1 1 d . . . . .
C008 C 0.60416(19) 0.27297(11) 0.38149(12) 0.0346(4) Uani 1 1 d . . . . .
C009 C 0.6244(2) 0.33935(12) 0.21577(13) 0.0392(4) Uani 1 1 d . . . . .
C00A C 0.4395(2) 0.19339(12) 0.37806(13) 0.0379(4) Uani 1 1 d . . . . .
C00B C 0.3803(2) 0.25918(13) 0.34677(12) 0.0391(5) Uani 1 1 d . . . . .
C00C C 0.7327(2) 0.31026(11) 0.38856(13) 0.0357(4) Uani 1 1 d . . . . .
H00C H 0.7188 0.3613 0.4000 0.043 Uiso 1 1 calc R . . . .
C00D C 0.6720(2) 0.14208(11) 0.42846(14) 0.0389(5) Uani 1 1 d . . . . .
C00E C 0.5857(2) 0.41121(13) 0.20000(15) 0.0465(5) Uani 1 1 d . . . . .
H00E H 0.6367 0.4486 0.2293 0.056 Uiso 1 1 calc R . . . .
C00F C 0.3624(2) 0.13289(14) 0.38157(15) 0.0483(5) Uani 1 1 d . . . . .
H00F H 0.4007 0.0888 0.4021 0.058 Uiso 1 1 calc R . . . .
C00G C 0.8460(2) 0.28452(12) 0.45962(13) 0.0403(5) Uani 1 1 d . . . . .
C00H C 0.2451(2) 0.26598(16) 0.31808(15) 0.0504(6) Uani 1 1 d . . . . .
H00H H 0.2063 0.3097 0.2968 0.060 Uiso 1 1 calc R . . . .
C00I C 0.8821(2) 0.38856(15) 0.30141(16) 0.0500(6) Uani 1 1 d . . . . .
C00J C 0.1701(2) 0.20570(18) 0.32215(16) 0.0558(6) Uani 1 1 d . . . . .
H00J H 0.0793 0.2090 0.3033 0.067 Uiso 1 1 calc R . . . .
C00K C 0.4260(3) 0.39942(13) 0.45841(17) 0.0506(6) Uani 1 1 d . . . . .
C00L C 0.6769(3) 0.11093(15) 0.50144(17) 0.0543(6) Uani 1 1 d . . . . .
H00L H 0.6260 0.1303 0.5310 0.065 Uiso 1 1 calc R . . . .
C00M C 0.4712(3) 0.42737(16) 0.14059(18) 0.0564(6) Uani 1 1 d . . . . .
H00M H 0.4442 0.4756 0.1309 0.068 Uiso 1 1 calc R . . . .
C00N C 0.8350(3) 0.29370(18) 0.53556(17) 0.0617(7) Uani 1 1 d . . . . .
H00N H 0.7585 0.3133 0.5416 0.074 Uiso 1 1 calc R . . . .
C00O C 0.7494(3) 0.11352(16) 0.38595(19) 0.0597(7) Uani 1 1 d . . . . .
H00O H 0.7487 0.1339 0.3374 0.072 Uiso 1 1 calc R . . . .
C00P C 0.2283(3) 0.14002(17) 0.35403(17) 0.0556(6) Uani 1 1 d . . . . .
H00P H 0.1757 0.1004 0.3567 0.067 Uiso 1 1 calc R . . . .
C00Q C 0.7562(3) 0.05174(16) 0.5305(2) 0.0652(8) Uani 1 1 d . . . . .
H00Q H 0.7587 0.0315 0.5795 0.078 Uiso 1 1 calc R . . . .
C00R C 0.5500(3) 0.28445(14) 0.16975(18) 0.0553(6) Uani 1 1 d . . . . .
H00R H 0.5765 0.2362 0.1791 0.066 Uiso 1 1 calc R . . . .
C00S C 0.9588(3) 0.2540(2) 0.45309(17) 0.0657(8) Uani 1 1 d . . . . .
H00S H 0.9683 0.2464 0.4028 0.079 Uiso 1 1 calc R . . . .
C00T C 0.5325(3) 0.40569(15) 0.52591(19) 0.0619(7) Uani 1 1 d . . . . .
H00T H 0.6164 0.4115 0.5216 0.074 Uiso 1 1 calc R . . . .
C00U C 0.4363(3) 0.30115(17) 0.1099(2) 0.0697(8) Uani 1 1 d . . . . .
H00U H 0.3865 0.2641 0.0792 0.084 Uiso 1 1 calc R . . . .
C00V C 0.3969(3) 0.37242(17) 0.09574(19) 0.0628(7) Uani 1 1 d . . . . .
H00V H 0.3200 0.3835 0.0558 0.075 Uiso 1 1 calc R . . . .
C00W C 0.8314(3) 0.02276(16) 0.4873(2) 0.0708(9) Uani 1 1 d . . . . .
H00W H 0.8838 -0.0177 0.5061 0.085 Uiso 1 1 calc R . . . .
C00X C 0.2998(3) 0.39306(16) 0.4636(2) 0.0643(8) Uani 1 1 d . . . . .
H00X H 0.2283 0.3903 0.4179 0.077 Uiso 1 1 calc R . . . .
C00Y C 1.0485(3) 0.2450(2) 0.59497(19) 0.0771(10) Uani 1 1 d . . . . .
H00Y H 1.1168 0.2326 0.6399 0.093 Uiso 1 1 calc R . . . .
C00Z C 0.8288(4) 0.0538(2) 0.4164(3) 0.0774(10) Uani 1 1 d . . . . .
H00Z H 0.8814 0.0347 0.3877 0.093 Uiso 1 1 calc R . . . .
C010 C 0.9480(3) 0.3910(2) 0.2441(2) 0.0698(9) Uani 1 1 d . . . . .
H010 H 0.9369 0.3537 0.2068 0.084 Uiso 1 1 calc R . . . .
C011 C 0.2831(4) 0.39095(18) 0.5391(3) 0.0768(11) Uani 1 1 d . . . . .
H011 H 0.1991 0.3866 0.5436 0.092 Uiso 1 1 calc R . . . .
C012 C 0.3876(5) 0.39517(15) 0.6070(2) 0.0783(12) Uani 1 1 d . . . . .
C013 C 0.5125(4) 0.40316(16) 0.5997(2) 0.0728(9) Uani 1 1 d . . . . .
H013 H 0.5838 0.4069 0.6454 0.087 Uiso 1 1 calc R . . . .
C014 C 0.9355(4) 0.2743(2) 0.60253(18) 0.0769(9) Uani 1 1 d . . . . .
H014 H 0.9261 0.2811 0.6530 0.092 Uiso 1 1 calc R . . . .
C015 C 1.0458(4) 0.5044(3) 0.2965(4) 0.0995(16) Uani 1 1 d . . . . .
H015 H 1.0992 0.5438 0.2941 0.119 Uiso 1 1 calc R . . . .
C016 C 0.9003(4) 0.4439(2) 0.3558(3) 0.0832(11) Uani 1 1 d . . . . .
H016 H 0.8571 0.4426 0.3945 0.100 Uiso 1 1 calc R . . . .
C017 C 1.0594(3) 0.2343(3) 0.5207(2) 0.0845(11) Uani 1 1 d . . . . .
H017 H 1.1353 0.2135 0.5150 0.101 Uiso 1 1 calc R . . . .
C018 C 1.0300(4) 0.4488(3) 0.2428(3) 0.0936(14) Uani 1 1 d . . . . .
H018 H 1.0749 0.4498 0.2050 0.112 Uiso 1 1 calc R . . . .
C019 C 0.3678(7) 0.3918(2) 0.6885(3) 0.1086(19) Uani 1 1 d . . . . .
H01A H 0.3004 0.4255 0.6906 0.163 Uiso 1 1 calc GR . . . .
H01B H 0.4480 0.4045 0.7284 0.163 Uiso 1 1 calc GR . . . .
H01C H 0.3425 0.3434 0.6981 0.163 Uiso 1 1 calc GR . . . .
C01A C 0.9827(5) 0.5023(2) 0.3540(4) 0.1031(15) Uani 1 1 d . . . . .
H01D H 0.9950 0.5395 0.3915 0.124 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
P001 O003 1.4829(18) . ?
P001 C009 1.808(2) . ?
P001 C00C 1.855(2) . ?
P001 C00I 1.815(3) . ?
S02 O004 1.414(2) . ?
S02 N005 1.6910(18) . ?
S02 O006 1.424(2) . ?
S02 C00K 1.757(3) . ?
N005 C008 1.439(3) . ?
N005 C00B 1.417(3) . ?
C007 C008 1.362(3) . ?
C007 C00A 1.448(3) . ?
C007 C00D 1.478(3) . ?
C008 C00C 1.509(3) . ?
C009 C00E 1.386(3) . ?
C009 C00R 1.385(4) . ?
C00A C00B 1.397(3) . ?
C00A C00F 1.396(3) . ?
C00B C00H 1.389(3) . ?
C00C H00C 0.9800 . ?
C00C C00G 1.531(3) . ?
C00D C00L 1.391(4) . ?
C00D C00O 1.376(3) . ?
C00E H00E 0.9300 . ?
C00E C00M 1.383(4) . ?
C00F H00F 0.9300 . ?
C00F C00P 1.377(4) . ?
C00G C00N 1.385(4) . ?
C00G C00S 1.367(4) . ?
C00H H00H 0.9300 . ?
C00H C00J 1.382(4) . ?
C00I C010 1.394(4) . ?
C00I C016 1.369(5) . ?
C00J H00J 0.9300 . ?
C00J C00P 1.395(4) . ?
C00K C00T 1.382(5) . ?
C00K C00X 1.387(4) . ?
C00L H00L 0.9300 . ?
C00L C00Q 1.379(4) . ?
C00M H00M 0.9300 . ?
C00M C00V 1.376(4) . ?
C00N H00N 0.9300 . ?
C00N C014 1.382(5) . ?
C00O H00O 0.9300 . ?
C00O C00Z 1.392(4) . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00Q C00W 1.370(5) . ?
C00R H00R 0.9300 . ?
C00R C00U 1.384(4) . ?
C00S H00S 0.9300 . ?
C00S C017 1.391(4) . ?
C00T H00T 0.9300 . ?
C00T C013 1.378(5) . ?
C00U H00U 0.9300 . ?
C00U C00V 1.374(4) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00W C00Z 1.364(6) . ?
C00X H00X 0.9300 . ?
C00X C011 1.392(5) . ?
C00Y H00Y 0.9300 . ?
C00Y C014 1.367(5) . ?
C00Y C017 1.360(5) . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C010 C018 1.382(5) . ?
C011 H011 0.9300 . ?
C011 C012 1.372(6) . ?
C012 C013 1.389(6) . ?
C012 C019 1.510(4) . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C015 C018 1.366(7) . ?
C015 C01A 1.376(7) . ?
C016 H016 0.9300 . ?
C016 C01A 1.395(5) . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C019 H01A 0.9600 . ?
C019 H01B 0.9600 . ?
C019 H01C 0.9600 . ?
C01A H01D 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O003 P001 C009 110.45(11) . . ?
O003 P001 C00C 114.96(10) . . ?
O003 P001 C00I 113.89(11) . . ?
C009 P001 C00C 107.61(9) . . ?
C009 P001 C00I 104.44(11) . . ?
C00I P001 C00C 104.72(11) . . ?
O004 S02 N005 106.16(12) . . ?
O004 S02 O006 119.56(13) . . ?
O004 S02 C00K 109.48(13) . . ?
N005 S02 C00K 104.51(10) . . ?
O006 S02 N005 107.25(10) . . ?
O006 S02 C00K 108.81(14) . . ?
C008 N005 S02 125.16(16) . . ?
C00B N005 S02 117.58(14) . . ?
C00B N005 C008 107.48(17) . . ?
C008 C007 C00A 108.19(18) . . ?
C008 C007 C00D 129.83(19) . . ?
C00A C007 C00D 121.94(19) . . ?
N005 C008 C00C 121.52(18) . . ?
C007 C008 N005 108.63(18) . . ?
C007 C008 C00C 129.75(18) . . ?
C00E C009 P001 123.65(18) . . ?
C00R C009 P001 116.95(18) . . ?
C00R C009 C00E 119.4(2) . . ?
C00B C00A C007 107.88(19) . . ?
C00F C00A C007 132.0(2) . . ?
C00F C00A C00B 120.0(2) . . ?
C00A C00B N005 107.79(18) . . ?
C00H C00B N005 130.8(2) . . ?
C00H C00B C00A 121.4(2) . . ?
P001 C00C H00C 105.0 . . ?
C008 C00C P001 112.34(15) . . ?
C008 C00C H00C 105.0 . . ?
C008 C00C C00G 114.01(17) . . ?
C00G C00C P001 114.17(14) . . ?
C00G C00C H00C 105.0 . . ?
C00L C00D C007 118.7(2) . . ?
C00O C00D C007 122.5(2) . . ?
C00O C00D C00L 118.8(2) . . ?
C009 C00E H00E 120.0 . . ?
C00M C00E C009 120.0(2) . . ?
C00M C00E H00E 120.0 . . ?
C00A C00F H00F 120.8 . . ?
C00P C00F C00A 118.5(2) . . ?
C00P C00F H00F 120.8 . . ?
C00N C00G C00C 118.2(2) . . ?
C00S C00G C00C 124.1(2) . . ?
C00S C00G C00N 117.6(2) . . ?
C00B C00H H00H 121.0 . . ?
C00J C00H C00B 117.9(2) . . ?
C00J C00H H00H 121.0 . . ?
C010 C00I P001 115.0(2) . . ?
C016 C00I P001 125.9(2) . . ?
C016 C00I C010 119.0(3) . . ?
C00H C00J H00J 119.5 . . ?
C00H C00J C00P 121.1(2) . . ?
C00P C00J H00J 119.5 . . ?
C00T C00K S02 118.8(2) . . ?
C00T C00K C00X 121.3(3) . . ?
C00X C00K S02 119.9(3) . . ?
C00D C00L H00L 119.5 . . ?
C00Q C00L C00D 120.9(3) . . ?
C00Q C00L H00L 119.5 . . ?
C00E C00M H00M 119.9 . . ?
C00V C00M C00E 120.3(3) . . ?
C00V C00M H00M 119.9 . . ?
C00G C00N H00N 119.3 . . ?
C014 C00N C00G 121.3(3) . . ?
C014 C00N H00N 119.3 . . ?
C00D C00O H00O 120.3 . . ?
C00D C00O C00Z 119.3(3) . . ?
C00Z C00O H00O 120.3 . . ?
C00F C00P C00J 121.1(3) . . ?
C00F C00P H00P 119.5 . . ?
C00J C00P H00P 119.5 . . ?
C00L C00Q H00Q 120.0 . . ?
C00W C00Q C00L 120.0(3) . . ?
C00W C00Q H00Q 120.0 . . ?
C009 C00R H00R 119.9 . . ?
C00U C00R C009 120.3(3) . . ?
C00U C00R H00R 119.9 . . ?
C00G C00S H00S 119.6 . . ?
C00G C00S C017 120.8(3) . . ?
C017 C00S H00S 119.6 . . ?
C00K C00T H00T 120.5 . . ?
C013 C00T C00K 118.9(3) . . ?
C013 C00T H00T 120.5 . . ?
C00R C00U H00U 120.0 . . ?
C00V C00U C00R 120.0(3) . . ?
C00V C00U H00U 120.0 . . ?
C00M C00V H00V 120.0 . . ?
C00U C00V C00M 120.1(3) . . ?
C00U C00V H00V 120.0 . . ?
C00Q C00W H00W 120.3 . . ?
C00Z C00W C00Q 119.4(3) . . ?
C00Z C00W H00W 120.3 . . ?
C00K C00X H00X 120.9 . . ?
C00K C00X C011 118.2(4) . . ?
C011 C00X H00X 120.9 . . ?
C014 C00Y H00Y 120.5 . . ?
C017 C00Y H00Y 120.5 . . ?
C017 C00Y C014 119.0(3) . . ?
C00O C00Z H00Z 119.2 . . ?
C00W C00Z C00O 121.5(3) . . ?
C00W C00Z H00Z 119.2 . . ?
C00I C010 H010 120.0 . . ?
C018 C010 C00I 119.9(4) . . ?
C018 C010 H010 120.0 . . ?
C00X C011 H011 119.2 . . ?
C012 C011 C00X 121.5(4) . . ?
C012 C011 H011 119.2 . . ?
C011 C012 C013 118.8(3) . . ?
C011 C012 C019 120.8(4) . . ?
C013 C012 C019 120.4(5) . . ?
C00T C013 C012 121.2(4) . . ?
C00T C013 H013 119.4 . . ?
C012 C013 H013 119.4 . . ?
C00N C014 H014 119.9 . . ?
C00Y C014 C00N 120.3(3) . . ?
C00Y C014 H014 119.9 . . ?
C018 C015 H015 120.0 . . ?
C018 C015 C01A 120.1(3) . . ?
C01A C015 H015 120.0 . . ?
C00I C016 H016 119.6 . . ?
C00I C016 C01A 120.9(4) . . ?
C01A C016 H016 119.6 . . ?
C00S C017 H017 119.5 . . ?
C00Y C017 C00S 121.0(3) . . ?
C00Y C017 H017 119.5 . . ?
C010 C018 H018 119.7 . . ?
C015 C018 C010 120.6(4) . . ?
C015 C018 H018 119.7 . . ?
C012 C019 H01A 109.5 . . ?
C012 C019 H01B 109.5 . . ?
C012 C019 H01C 109.5 . . ?
H01A C019 H01B 109.5 . . ?
H01A C019 H01C 109.5 . . ?
H01B C019 H01C 109.5 . . ?
C015 C01A C016 119.5(5) . . ?
C015 C01A H01D 120.3 . . ?
C016 C01A H01D 120.3 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2019-09-10
_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 1.803
_oxdiff_exptl_absorpt_empirical_full_min 0.630
