# 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_niuyuan_0419
_database_code_depnum_ccdc_archive 'CCDC 2014993'
loop_
_audit_author_name
_audit_author_address
niuy
;lan zhou university
China
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2020-11-04 downloaded from the CCDC.
;
_audit_creation_date             2020-04-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H28 Cl O P'
_chemical_formula_sum            'C24 H28 Cl O P'
_chemical_formula_weight         398.88
_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'
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'

_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                   11.7689(4)
_cell_length_b                   15.1355(6)
_cell_length_c                   13.0960(5)
_cell_angle_alpha                90
_cell_angle_beta                 111.370(4)
_cell_angle_gamma                90
_cell_volume                     2172.39(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2982
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.8750
_cell_measurement_theta_min      9.1500
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.320
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7989
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         4.034
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     42.00  69.00   1.00    1.00    --    0.00  57.00  90.00   27
  2  ω      6.00  36.00   1.00    1.00    --    0.00  57.00  90.00   30
  3  ω     -3.00  26.00   1.00    2.00    --   54.00 -38.00  60.00   29
  4  ω     43.00  74.00   1.00    2.00    --   54.00 -38.00  60.00   31
  5  ω     94.00 134.00   1.00    3.00    --  108.00 -38.00   0.00   40
  6  ω     80.00 141.00   1.00    3.00    --  108.00 -25.00  90.00   61
  7  ω     86.00 158.00   1.00    3.00    --  108.00  38.00  90.00   72
  8  ω    107.00 135.00   1.00    3.00    --  108.00 111.00  30.00   28
  9  ω    100.00 177.00   1.00    3.00    --  108.00 111.00  90.00   77
 10  ω     69.00 114.00   1.00    2.00    --   54.00  57.00 -60.00   45
 11  ω     39.00 123.00   1.00    2.00    --   54.00  57.00-150.00   84
 12  ω     39.00 142.00   1.00    3.00    --  108.00 -91.00   0.00  103
 13  ω     79.00 113.00   1.00    3.00    --  108.00-111.00 -60.00   34
 14  ω     51.00  86.00   1.00    2.00    --   54.00-125.00-120.00   35
 15  ω     46.00 111.00   1.00    3.00    --  108.00-111.00-180.00   65
 16  ω    -14.00  54.00   1.00    2.00    --   54.00 -57.00-120.00   68
 17  ω    -45.00   1.00   1.00    1.00    --    0.00 -57.00 -90.00   46
 18  ω     39.00  65.00   1.00    3.00    --  108.00 -25.00  90.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1173685000
_diffrn_orient_matrix_UB_12      0.0513155000
_diffrn_orient_matrix_UB_13      0.0125321000
_diffrn_orient_matrix_UB_21      -0.0759276000
_diffrn_orient_matrix_UB_22      0.0842616000
_diffrn_orient_matrix_UB_23      -0.0429256000
_diffrn_orient_matrix_UB_31      0.0147394000
_diffrn_orient_matrix_UB_32      0.0251833000
_diffrn_orient_matrix_UB_33      0.1181045000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                2953
_reflns_number_total             3830
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3830
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0477
_refine_ls_restrained_S_all      1.034
_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)+(0.0525P)²+0.7091P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1267
_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:
 C4(H4), C9(H9), C10(H10), C11(H11), C13(H13), C15(H15), C17(H17), C18(H18),
 C20(H20), C23(H23)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C)
;
_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
P1 P 0.96578(5) 0.20805(4) 0.14862(4) 0.03789(17) Uani 1 1 d . . . . .
Cl1 Cl 1.45972(9) 0.09398(9) 0.86499(6) 0.1086(4) Uani 1 1 d . . . . .
O2 O 0.99407(14) 0.22106(12) 0.26793(12) 0.0510(4) Uani 1 1 d . . . . .
C3 C 1.10102(19) 0.18492(15) 0.11561(17) 0.0392(5) Uani 1 1 d . . . . .
C4 C 1.24000(19) 0.14694(15) 0.30879(18) 0.0401(5) Uani 1 1 d . . . . .
H4 H 1.176344 0.154782 0.334019 0.048 Uiso 1 1 calc R U . . .
C5 C 1.2171(2) 0.15915(14) 0.19576(18) 0.0384(5) Uani 1 1 d . . . . .
C6 C 1.3772(2) 0.11556(17) 0.50125(19) 0.0467(6) Uani 1 1 d . . . . .
C7 C 1.3163(2) 0.14603(17) 0.1597(2) 0.0475(6) Uani 1 1 d . . . . .
C8 C 1.3533(2) 0.12385(17) 0.38245(19) 0.0456(6) Uani 1 1 d . . . . .
C9 C 1.2929(2) 0.08117(18) 0.5411(2) 0.0518(6) Uani 1 1 d . . . . .
H9 H 1.217905 0.061975 0.491841 0.062 Uiso 1 1 calc R U . . .
C10 C 1.2990(2) 0.15690(18) 0.0481(2) 0.0530(6) Uani 1 1 d . . . . .
H10 H 1.364411 0.148455 0.025404 0.064 Uiso 1 1 calc R U . . .
C11 C 1.0907(2) 0.19346(16) 0.00768(19) 0.0467(6) Uani 1 1 d . . . . .
H11 H 1.015530 0.209163 -0.044458 0.056 Uiso 1 1 calc R U . . .
C12 C 0.8659(2) 0.11013(18) 0.1024(2) 0.0529(6) Uani 1 1 d . . . . .
C13 C 1.3173(2) 0.0745(2) 0.6521(2) 0.0627(8) Uani 1 1 d . . . . .
H13 H 1.259242 0.051032 0.677250 0.075 Uiso 1 1 calc R U . . .
C14 C 0.8946(2) 0.31253(16) 0.0768(2) 0.0499(6) Uani 1 1 d . . . . .
C15 C 1.1890(2) 0.17938(17) -0.0262(2) 0.0509(6) Uani 1 1 d . . . . .
H15 H 1.178601 0.185475 -0.099756 0.061 Uiso 1 1 calc R U . . .
C16 C 1.4274(2) 0.1028(2) 0.7250(2) 0.0640(8) Uani 1 1 d . . . . .
C17 C 1.4495(2) 0.1105(2) 0.3439(2) 0.0633(8) Uani 1 1 d . . . . .
H17 H 1.526225 0.094229 0.392847 0.076 Uiso 1 1 calc R U . . .
C18 C 1.4312(2) 0.1211(2) 0.2366(2) 0.0637(8) Uani 1 1 d . . . . .
H18 H 1.495702 0.111682 0.212881 0.076 Uiso 1 1 calc R U . . .
C19 C 0.8402(3) 0.08084(19) -0.0164(2) 0.0690(8) Uani 1 1 d . . . . .
H19A H 0.799717 0.127661 -0.065664 0.103 Uiso 1 1 calc R U . . .
H19B H 0.789133 0.029337 -0.032551 0.103 Uiso 1 1 calc R U . . .
H19C H 0.915861 0.067243 -0.025146 0.103 Uiso 1 1 calc R U . . .
C20 C 1.5124(3) 0.1380(3) 0.6887(2) 0.0816(11) Uani 1 1 d . . . . .
H20 H 1.586666 0.157896 0.738500 0.098 Uiso 1 1 calc R U . . .
C21 C 0.7460(3) 0.1262(2) 0.1205(3) 0.0758(9) Uani 1 1 d . . . . .
H21A H 0.763451 0.149618 0.192791 0.114 Uiso 1 1 calc R U . . .
H21B H 0.702609 0.071427 0.113113 0.114 Uiso 1 1 calc R U . . .
H21C H 0.696974 0.167604 0.067088 0.114 Uiso 1 1 calc R U . . .
C22 C 0.8237(3) 0.3512(2) 0.1451(3) 0.0684(8) Uani 1 1 d . . . . .
H22A H 0.761596 0.310290 0.145664 0.103 Uiso 1 1 calc R U . . .
H22B H 0.786502 0.406060 0.113275 0.103 Uiso 1 1 calc R U . . .
H22C H 0.878878 0.361348 0.218909 0.103 Uiso 1 1 calc R U . . .
C23 C 1.4874(2) 0.1439(3) 0.5773(2) 0.0748(10) Uani 1 1 d . . . . .
H23 H 1.545944 0.167360 0.552852 0.090 Uiso 1 1 calc R U . . .
C24 C 0.8079(3) 0.3049(2) -0.0430(2) 0.0716(9) Uani 1 1 d . . . . .
H24A H 0.850992 0.280246 -0.086012 0.107 Uiso 1 1 calc R U . . .
H24B H 0.777924 0.362512 -0.070560 0.107 Uiso 1 1 calc R U . . .
H24C H 0.740651 0.267296 -0.047456 0.107 Uiso 1 1 calc R U . . .
C25 C 0.9979(3) 0.37720(18) 0.0849(3) 0.0730(9) Uani 1 1 d . . . . .
H25A H 1.056754 0.377237 0.158415 0.110 Uiso 1 1 calc R U . . .
H25B H 0.964892 0.435553 0.066068 0.110 Uiso 1 1 calc R U . . .
H25C H 1.036590 0.359293 0.035130 0.110 Uiso 1 1 calc R U . . .
C28 C 0.9363(3) 0.0355(2) 0.1794(3) 0.0798(10) Uani 1 1 d . . . . .
H28A H 1.013337 0.026722 0.171207 0.120 Uiso 1 1 calc R U . . .
H28B H 0.889575 -0.018028 0.161129 0.120 Uiso 1 1 calc R U . . .
H28C H 0.949988 0.051424 0.253922 0.120 Uiso 1 1 calc R U . . .


_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
P1 O2 1.4873(16) . ?
P1 C3 1.829(2) . ?
P1 C12 1.851(3) . ?
P1 C14 1.874(2) . ?
Cl1 C16 1.737(3) . ?
C3 C5 1.441(3) . ?
C3 C11 1.380(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.417(3) . ?
C4 C8 1.376(3) . ?
C5 C7 1.424(3) . ?
C6 C8 1.482(3) . ?
C6 C9 1.379(3) . ?
C6 C23 1.384(3) . ?
C7 C10 1.409(3) . ?
C7 C18 1.412(3) . ?
C8 C17 1.413(3) . ?
C9 H9 0.9300 . ?
C9 C13 1.380(3) . ?
C10 H10 0.9300 . ?
C10 C15 1.350(4) . ?
C11 H11 0.9300 . ?
C11 C15 1.398(3) . ?
C12 C19 1.538(3) . ?
C12 C21 1.534(4) . ?
C12 C28 1.539(4) . ?
C13 H13 0.9300 . ?
C13 C16 1.368(4) . ?
C14 C22 1.544(4) . ?
C14 C24 1.533(4) . ?
C14 C25 1.534(4) . ?
C15 H15 0.9300 . ?
C16 C20 1.362(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.351(4) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20 0.9300 . ?
C20 C23 1.382(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 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
O2 P1 C3 113.13(9) . . ?
O2 P1 C12 108.79(11) . . ?
O2 P1 C14 107.65(11) . . ?
C3 P1 C12 105.84(12) . . ?
C3 P1 C14 108.13(11) . . ?
C12 P1 C14 113.40(12) . . ?
C5 C3 P1 123.76(16) . . ?
C11 C3 P1 117.70(17) . . ?
C11 C3 C5 118.5(2) . . ?
C5 C4 H4 118.9 . . ?
C8 C4 H4 118.9 . . ?
C8 C4 C5 122.2(2) . . ?
C4 C5 C3 124.4(2) . . ?
C4 C5 C7 117.5(2) . . ?
C7 C5 C3 118.1(2) . . ?
C9 C6 C8 122.8(2) . . ?
C9 C6 C23 117.3(2) . . ?
C23 C6 C8 119.9(2) . . ?
C10 C7 C5 120.1(2) . . ?
C10 C7 C18 120.7(2) . . ?
C18 C7 C5 119.2(2) . . ?
C4 C8 C6 121.5(2) . . ?
C4 C8 C17 119.0(2) . . ?
C17 C8 C6 119.5(2) . . ?
C6 C9 H9 119.2 . . ?
C13 C9 C6 121.6(2) . . ?
C13 C9 H9 119.2 . . ?
C7 C10 H10 119.5 . . ?
C15 C10 C7 121.1(2) . . ?
C15 C10 H10 119.5 . . ?
C3 C11 H11 118.8 . . ?
C3 C11 C15 122.5(2) . . ?
C15 C11 H11 118.8 . . ?
C19 C12 P1 115.41(18) . . ?
C19 C12 C28 108.2(2) . . ?
C21 C12 P1 109.43(19) . . ?
C21 C12 C19 110.5(2) . . ?
C21 C12 C28 108.7(2) . . ?
C28 C12 P1 104.30(18) . . ?
C9 C13 H13 120.3 . . ?
C16 C13 C9 119.5(3) . . ?
C16 C13 H13 120.3 . . ?
C22 C14 P1 105.46(19) . . ?
C24 C14 P1 117.34(19) . . ?
C24 C14 C22 108.8(2) . . ?
C24 C14 C25 109.5(2) . . ?
C25 C14 P1 107.82(18) . . ?
C25 C14 C22 107.5(2) . . ?
C10 C15 C11 119.8(2) . . ?
C10 C15 H15 120.1 . . ?
C11 C15 H15 120.1 . . ?
C13 C16 Cl1 120.0(2) . . ?
C20 C16 Cl1 119.5(2) . . ?
C20 C16 C13 120.6(2) . . ?
C8 C17 H17 119.7 . . ?
C18 C17 C8 120.7(2) . . ?
C18 C17 H17 119.7 . . ?
C7 C18 H18 119.3 . . ?
C17 C18 C7 121.5(2) . . ?
C17 C18 H18 119.3 . . ?
C12 C19 H19A 109.5 . . ?
C12 C19 H19B 109.5 . . ?
C12 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20 120.3 . . ?
C16 C20 C23 119.5(3) . . ?
C23 C20 H20 120.3 . . ?
C12 C21 H21A 109.5 . . ?
C12 C21 H21B 109.5 . . ?
C12 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C22 H22A 109.5 . . ?
C14 C22 H22B 109.5 . . ?
C14 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C6 C23 H23 119.2 . . ?
C20 C23 C6 121.5(3) . . ?
C20 C23 H23 119.2 . . ?
C14 C24 H24A 109.5 . . ?
C14 C24 H24B 109.5 . . ?
C14 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C14 C25 H25A 109.5 . . ?
C14 C25 H25B 109.5 . . ?
C14 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C12 C28 H28A 109.5 . . ?
C12 C28 H28B 109.5 . . ?
C12 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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
P1 C3 C5 C4 1.3(3) . . . . ?
P1 C3 C5 C7 -177.88(18) . . . . ?
P1 C3 C11 C15 178.50(19) . . . . ?
Cl1 C16 C20 C23 179.1(3) . . . . ?
O2 P1 C3 C5 15.3(2) . . . . ?
O2 P1 C3 C11 -164.23(18) . . . . ?
O2 P1 C12 C19 -173.1(2) . . . . ?
O2 P1 C12 C21 61.6(2) . . . . ?
O2 P1 C12 C28 -54.6(2) . . . . ?
O2 P1 C14 C22 -32.1(2) . . . . ?
O2 P1 C14 C24 -153.4(2) . . . . ?
O2 P1 C14 C25 82.5(2) . . . . ?
C3 P1 C12 C19 -51.2(2) . . . . ?
C3 P1 C12 C21 -176.55(18) . . . . ?
C3 P1 C12 C28 67.3(2) . . . . ?
C3 P1 C14 C22 -154.61(17) . . . . ?
C3 P1 C14 C24 84.1(2) . . . . ?
C3 P1 C14 C25 -40.0(2) . . . . ?
C3 C5 C7 C10 -1.0(4) . . . . ?
C3 C5 C7 C18 179.8(2) . . . . ?
C3 C11 C15 C10 -0.3(4) . . . . ?
C4 C5 C7 C10 179.8(2) . . . . ?
C4 C5 C7 C18 0.5(4) . . . . ?
C4 C8 C17 C18 0.7(4) . . . . ?
C5 C3 C11 C15 -1.0(4) . . . . ?
C5 C4 C8 C6 177.0(2) . . . . ?
C5 C4 C8 C17 -1.1(4) . . . . ?
C5 C7 C10 C15 -0.3(4) . . . . ?
C5 C7 C18 C17 -0.9(5) . . . . ?
C6 C8 C17 C18 -177.4(3) . . . . ?
C6 C9 C13 C16 0.1(5) . . . . ?
C7 C10 C15 C11 0.9(4) . . . . ?
C8 C4 C5 C3 -178.8(2) . . . . ?
C8 C4 C5 C7 0.4(3) . . . . ?
C8 C6 C9 C13 -179.7(2) . . . . ?
C8 C6 C23 C20 179.3(3) . . . . ?
C8 C17 C18 C7 0.3(5) . . . . ?
C9 C6 C8 C4 37.6(4) . . . . ?
C9 C6 C8 C17 -144.4(3) . . . . ?
C9 C6 C23 C20 0.0(5) . . . . ?
C9 C13 C16 Cl1 -179.5(2) . . . . ?
C9 C13 C16 C20 0.6(5) . . . . ?
C10 C7 C18 C17 179.9(3) . . . . ?
C11 C3 C5 C4 -179.2(2) . . . . ?
C11 C3 C5 C7 1.6(3) . . . . ?
C12 P1 C3 C5 -103.8(2) . . . . ?
C12 P1 C3 C11 76.7(2) . . . . ?
C12 P1 C14 C22 88.3(2) . . . . ?
C12 P1 C14 C24 -33.0(2) . . . . ?
C12 P1 C14 C25 -157.06(19) . . . . ?
C13 C16 C20 C23 -0.9(6) . . . . ?
C14 P1 C3 C5 134.39(19) . . . . ?
C14 P1 C3 C11 -45.1(2) . . . . ?
C14 P1 C12 C19 67.2(2) . . . . ?
C14 P1 C12 C21 -58.2(2) . . . . ?
C14 P1 C12 C28 -174.32(19) . . . . ?
C16 C20 C23 C6 0.6(6) . . . . ?
C18 C7 C10 C15 178.9(3) . . . . ?
C23 C6 C8 C4 -141.7(3) . . . . ?
C23 C6 C8 C17 36.4(4) . . . . ?
C23 C6 C9 C13 -0.4(4) . . . . ?

_olex2_date_sample_data_collection 2020-04-20
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.864
_oxdiff_exptl_absorpt_empirical_full_min 0.622
