# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_8195
_database_code_depnum_ccdc_archive 'CCDC 2286953'
loop_
_audit_author_name
_audit_author_address
'Yulong Zhang'
;State Key Laboratory of NBC Protection for Civilian
China
;
_audit_update_record             
;
2023-08-05 deposited with the CCDC.	2024-01-10 downloaded from the CCDC.
;
_audit_creation_date             2021-12-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H33 O3 P'
_chemical_formula_sum            'C30 H33 O3 P'
_chemical_formula_weight         472.53
_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'
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           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                   10.97433(16)
_cell_length_b                   9.78846(14)
_cell_length_c                   11.7517(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.0231(16)
_cell_angle_gamma                90
_cell_volume                     1234.69(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6463
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      73.2780
_cell_measurement_theta_min      3.8050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.217
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74409
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7634
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.480
_diffrn_reflns_theta_min         3.846
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     56.00 117.00   1.00    1.00    --   40.73  77.00 120.00   61
  2  ω    128.00 177.00   1.00    1.00    --  106.95 125.00   0.00   49
  3  ω     96.00 134.00   1.00    1.00    --  106.95 125.00  60.00   38
  4  ω     78.00 178.00   1.00    1.00    --  106.95  61.00 120.00  100
  5  ω    102.00 128.00   1.00    1.00    --  106.95 -30.00 -30.00   26
  6  ω     83.00 170.00   1.00    1.00    --  106.95  30.00-120.00   87
  7  ω     66.00  92.00   1.00    1.00    --  106.95 -30.00 -30.00   26
  8  ω     43.00 129.00   1.00    1.00    --  106.95 -61.00 -30.00   86
  9  ω     27.00  92.00   1.00    1.00    --   40.73-125.00 -90.00   65
 10  ω      2.00  54.00   1.00    1.00    --   40.73 -99.00   0.00   52
 11  ω    -49.00  -4.00   1.00    1.00    --  -40.73 125.00  30.00   45
 12  ω    -93.00 -36.00   1.00    1.00    --  -40.98 -38.00-120.00   57
 13  ω   -111.00 -52.00   1.00    1.00    --  -40.98 -57.00-150.00   59
 14  ω      8.00  65.00   1.00    1.00    --   40.98 -99.00  90.00   57
 15  ω     27.00  54.00   1.00    1.00    --   40.98-125.00 -60.00   27
 16  ω     75.00 155.00   1.00    1.00    --  106.95  77.00 -90.00   80
 17  ω     79.00 123.00   1.00    1.00    --  106.95  61.00  90.00   44
 18  ω     89.00 129.00   1.00    1.00    --  106.95  45.00-180.00   40
 19  ω     95.00 121.00   1.00    1.00    --  106.95-125.00 -90.00   26
 20  ω     78.00 103.00   1.00    1.00    --  106.95  61.00-120.00   25
;
_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      -0.0764282000
_diffrn_orient_matrix_UB_12      0.0350514000
_diffrn_orient_matrix_UB_13      -0.1219193000
_diffrn_orient_matrix_UB_21      0.0962170000
_diffrn_orient_matrix_UB_22      0.1102424000
_diffrn_orient_matrix_UB_23      -0.0136259000
_diffrn_orient_matrix_UB_31      0.0742286000
_diffrn_orient_matrix_UB_32      -0.1066745000
_diffrn_orient_matrix_UB_33      -0.0539564000
_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         0.750
_reflns_Friedel_fraction_full    0.893
_reflns_Friedel_fraction_max     0.835
_reflns_number_gt                4460
_reflns_number_total             4546
_reflns_odcompleteness_completeness 100.00
_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    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.147
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 
;
 Flack x determined using 1866 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.025(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4546
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0301
_refine_ls_restrained_S_all      1.080
_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)+(0.0451P)²+0.1162P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0790
_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:
 C12(H12), C23(H23)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C18(H18), C19(H19), C20(H20),
 C21(H21), C22(H22), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C24(H24A,H24B,
 H24C)
;
_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
P1 P 0.22846(5) 0.58510(5) 0.76412(5) 0.02401(13) Uani 1 1 d . . . . .
O1 O 0.12811(13) 0.50113(14) 0.67446(13) 0.0233(3) Uani 1 1 d . . . . .
O2 O 0.26844(13) 0.46482(16) 0.85557(13) 0.0260(3) Uani 1 1 d . . . . .
O3 O 0.18290(15) 0.70772(17) 0.81318(15) 0.0317(4) Uani 1 1 d . . . . .
C1 C 0.17787(19) 0.3143(2) 0.56698(18) 0.0235(4) Uani 1 1 d . . . . .
C2 C 0.0803(2) 0.2911(2) 0.47186(19) 0.0294(5) Uani 1 1 d . . . . .
H2 H -0.000812 0.285640 0.483643 0.035 Uiso 1 1 calc R U . . .
C3 C 0.1014(2) 0.2761(3) 0.3602(2) 0.0357(5) Uani 1 1 d . . . . .
H3 H 0.034780 0.261170 0.298191 0.043 Uiso 1 1 calc R U . . .
C4 C 0.2209(2) 0.2832(3) 0.3410(2) 0.0378(6) Uani 1 1 d . . . . .
H4 H 0.235213 0.273526 0.266131 0.045 Uiso 1 1 calc R U . . .
C5 C 0.3197(2) 0.3050(3) 0.4342(2) 0.0329(5) Uani 1 1 d . . . . .
H5 H 0.400563 0.309948 0.421810 0.039 Uiso 1 1 calc R U . . .
C6 C 0.29819(19) 0.3195(2) 0.54587(19) 0.0260(4) Uani 1 1 d . . . . .
H6 H 0.365267 0.332890 0.607744 0.031 Uiso 1 1 calc R U . . .
C7 C 0.14554(18) 0.3511(2) 0.68372(18) 0.0218(4) Uani 1 1 d . . . . .
C8 C 0.23921(18) 0.3281(2) 0.80902(17) 0.0221(4) Uani 1 1 d . . . . .
C9 C 0.1524(2) 0.2541(2) 0.88177(19) 0.0262(5) Uani 1 1 d . . . . .
C10 C 0.1324(2) 0.1069(2) 0.8339(2) 0.0309(5) Uani 1 1 d . . . . .
H10A H 0.088663 0.051682 0.881064 0.037 Uiso 1 1 calc R U . . .
H10B H 0.211174 0.063549 0.830964 0.037 Uiso 1 1 calc R U . . .
C11 C 0.0522(2) 0.1284(2) 0.7098(2) 0.0305(5) Uani 1 1 d . . . . .
H11A H 0.097684 0.102027 0.650790 0.037 Uiso 1 1 calc R U . . .
H11B H -0.024511 0.076223 0.698842 0.037 Uiso 1 1 calc R U . . .
C12 C 0.02560(18) 0.2836(2) 0.70556(19) 0.0250(4) Uani 1 1 d . . . . .
H12 H -0.049748 0.309687 0.649120 0.030 Uiso 1 1 calc R U . . .
C13 C 0.01946(19) 0.3145(2) 0.83348(19) 0.0274(5) Uani 1 1 d . . . . .
C14 C -0.0050(2) 0.4625(3) 0.8671(2) 0.0342(5) Uani 1 1 d . . . . .
H14A H 0.070838 0.514178 0.876729 0.051 Uiso 1 1 calc R U . . .
H14B H -0.034013 0.462632 0.938678 0.051 Uiso 1 1 calc R U . . .
H14C H -0.066965 0.502957 0.806722 0.051 Uiso 1 1 calc R U . . .
C15 C -0.0871(2) 0.2324(3) 0.8704(2) 0.0368(6) Uani 1 1 d . . . . .
H15A H -0.165763 0.273735 0.837048 0.055 Uiso 1 1 calc R U . . .
H15B H -0.075316 0.232838 0.953691 0.055 Uiso 1 1 calc R U . . .
H15C H -0.086068 0.139979 0.843355 0.055 Uiso 1 1 calc R U . . .
C16 C 0.2014(2) 0.2624(3) 1.0126(2) 0.0370(6) Uani 1 1 d . . . . .
H16A H 0.210772 0.356503 1.035856 0.055 Uiso 1 1 calc R U . . .
H16B H 0.280690 0.217376 1.032482 0.055 Uiso 1 1 calc R U . . .
H16C H 0.143659 0.218637 1.051973 0.055 Uiso 1 1 calc R U . . .
C17 C 0.36463(19) 0.2552(2) 0.82034(19) 0.0258(5) Uani 1 1 d . . . . .
C18 C 0.3812(2) 0.1380(2) 0.7590(2) 0.0316(5) Uani 1 1 d . . . . .
H18 H 0.315729 0.105933 0.701777 0.038 Uiso 1 1 calc R U . . .
C19 C 0.4935(2) 0.0676(3) 0.7813(3) 0.0412(6) Uani 1 1 d . . . . .
H19 H 0.502379 -0.011057 0.739354 0.049 Uiso 1 1 calc R U . . .
C20 C 0.5922(2) 0.1138(3) 0.8655(3) 0.0454(7) Uani 1 1 d . . . . .
H20 H 0.666946 0.065719 0.881202 0.055 Uiso 1 1 calc R U . . .
C21 C 0.5792(2) 0.2310(3) 0.9255(2) 0.0436(7) Uani 1 1 d . . . . .
H21 H 0.646041 0.263549 0.980889 0.052 Uiso 1 1 calc R U . . .
C22 C 0.4664(2) 0.3019(3) 0.9044(2) 0.0335(5) Uani 1 1 d . . . . .
H22 H 0.458501 0.380773 0.946383 0.040 Uiso 1 1 calc R U . . .
C23 C 0.3606(2) 0.6209(2) 0.6985(2) 0.0272(5) Uani 1 1 d . . . . .
H23 H 0.387863 0.533725 0.671218 0.033 Uiso 1 1 calc R U . . .
C24 C 0.4693(2) 0.6764(3) 0.7916(2) 0.0392(6) Uani 1 1 d . . . . .
H24A H 0.445527 0.761824 0.820786 0.059 Uiso 1 1 calc R U . . .
H24B H 0.540800 0.689962 0.757830 0.059 Uiso 1 1 calc R U . . .
H24C H 0.489222 0.612003 0.854379 0.059 Uiso 1 1 calc R U . . .
C25 C 0.3310(2) 0.7155(2) 0.59419(19) 0.0264(4) Uani 1 1 d . . . . .
C26 C 0.2728(2) 0.8414(2) 0.5986(2) 0.0328(5) Uani 1 1 d . . . . .
H26 H 0.243099 0.865129 0.664450 0.039 Uiso 1 1 calc R U . . .
C27 C 0.2585(2) 0.9319(3) 0.5054(2) 0.0367(6) Uani 1 1 d . . . . .
H27 H 0.219132 1.015361 0.509342 0.044 Uiso 1 1 calc R U . . .
C28 C 0.3024(2) 0.8986(3) 0.4071(2) 0.0348(5) Uani 1 1 d . . . . .
H28 H 0.294662 0.960096 0.345723 0.042 Uiso 1 1 calc R U . . .
C29 C 0.3578(2) 0.7735(3) 0.4007(2) 0.0393(6) Uani 1 1 d . . . . .
H29 H 0.386347 0.749857 0.334190 0.047 Uiso 1 1 calc R U . . .
C30 C 0.3713(2) 0.6825(3) 0.4928(2) 0.0351(5) Uani 1 1 d . . . . .
H30 H 0.407943 0.597876 0.486787 0.042 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 O1 1.5859(15) . ?
P1 O2 1.5928(16) . ?
P1 O3 1.4639(17) . ?
P1 C23 1.813(2) . ?
O1 C7 1.482(2) . ?
O2 C8 1.456(2) . ?
C1 C2 1.396(3) . ?
C1 C6 1.394(3) . ?
C1 C7 1.530(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.387(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.388(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.626(3) . ?
C7 C12 1.541(3) . ?
C8 C9 1.582(3) . ?
C8 C17 1.532(3) . ?
C9 C10 1.546(3) . ?
C9 C13 1.566(3) . ?
C9 C16 1.521(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.553(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.546(3) . ?
C12 H12 0.9800 . ?
C12 C13 1.549(3) . ?
C13 C14 1.540(3) . ?
C13 C15 1.553(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.387(3) . ?
C17 C22 1.404(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.389(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.382(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.370(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.396(4) . ?
C22 H22 0.9300 . ?
C23 H23 0.9800 . ?
C23 C24 1.540(3) . ?
C23 C25 1.517(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.393(3) . ?
C25 C30 1.393(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.392(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.380(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.376(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.385(4) . ?
C30 H30 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
O1 P1 O2 96.94(8) . . ?
O1 P1 C23 108.90(9) . . ?
O2 P1 C23 107.31(9) . . ?
O3 P1 O1 116.09(9) . . ?
O3 P1 O2 114.14(9) . . ?
O3 P1 C23 112.21(10) . . ?
C7 O1 P1 113.81(12) . . ?
C8 O2 P1 114.69(12) . . ?
C2 C1 C7 118.26(18) . . ?
C6 C1 C2 117.42(19) . . ?
C6 C1 C7 123.78(18) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.5(2) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.5(2) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 H6 119.4 . . ?
C5 C6 C1 121.2(2) . . ?
C5 C6 H6 119.4 . . ?
O1 C7 C1 102.61(16) . . ?
O1 C7 C8 104.55(15) . . ?
O1 C7 C12 109.61(16) . . ?
C1 C7 C8 123.93(17) . . ?
C1 C7 C12 114.44(17) . . ?
C12 C7 C8 100.98(16) . . ?
O2 C8 C7 105.14(15) . . ?
O2 C8 C9 109.16(16) . . ?
O2 C8 C17 105.79(16) . . ?
C9 C8 C7 102.38(15) . . ?
C17 C8 C7 122.02(17) . . ?
C17 C8 C9 111.80(17) . . ?
C10 C9 C8 106.60(17) . . ?
C10 C9 C13 99.73(17) . . ?
C13 C9 C8 104.59(16) . . ?
C16 C9 C8 113.30(18) . . ?
C16 C9 C10 114.3(2) . . ?
C16 C9 C13 116.91(19) . . ?
C9 C10 H10A 111.2 . . ?
C9 C10 H10B 111.2 . . ?
C9 C10 C11 103.02(18) . . ?
H10A C10 H10B 109.1 . . ?
C11 C10 H10A 111.2 . . ?
C11 C10 H10B 111.2 . . ?
C10 C11 H11A 111.1 . . ?
C10 C11 H11B 111.1 . . ?
H11A C11 H11B 109.1 . . ?
C12 C11 C10 103.28(19) . . ?
C12 C11 H11A 111.1 . . ?
C12 C11 H11B 111.1 . . ?
C7 C12 C11 105.35(17) . . ?
C7 C12 H12 113.9 . . ?
C7 C12 C13 106.82(17) . . ?
C11 C12 H12 113.9 . . ?
C11 C12 C13 101.92(18) . . ?
C13 C12 H12 113.9 . . ?
C12 C13 C9 93.01(16) . . ?
C12 C13 C15 110.97(19) . . ?
C14 C13 C9 117.43(19) . . ?
C14 C13 C12 118.53(19) . . ?
C14 C13 C15 103.51(18) . . ?
C15 C13 C9 113.72(19) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C9 C16 H16A 109.5 . . ?
C9 C16 H16B 109.5 . . ?
C9 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C8 123.56(19) . . ?
C18 C17 C22 117.7(2) . . ?
C22 C17 C8 118.5(2) . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C19 121.3(2) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.5(2) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.6(3) . . ?
C22 C21 H21 119.7 . . ?
C17 C22 H22 119.7 . . ?
C21 C22 C17 120.6(3) . . ?
C21 C22 H22 119.7 . . ?
P1 C23 H23 107.2 . . ?
C24 C23 P1 109.60(16) . . ?
C24 C23 H23 107.2 . . ?
C25 C23 P1 113.96(15) . . ?
C25 C23 H23 107.2 . . ?
C25 C23 C24 111.29(18) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C23 122.2(2) . . ?
C30 C25 C23 119.8(2) . . ?
C30 C25 C26 117.8(2) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.7(2) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(2) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.4(2) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.4(2) . . ?
C30 C29 H29 119.8 . . ?
C25 C30 H30 119.4 . . ?
C29 C30 C25 121.2(2) . . ?
C29 C30 H30 119.4 . . ?

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 O1 C7 C1 -114.57(14) . . . . ?
P1 O1 C7 C8 15.91(18) . . . . ?
P1 O1 C7 C12 123.44(15) . . . . ?
P1 O2 C8 C7 -12.69(18) . . . . ?
P1 O2 C8 C9 -121.90(15) . . . . ?
P1 O2 C8 C17 117.65(15) . . . . ?
P1 C23 C25 C26 52.1(3) . . . . ?
P1 C23 C25 C30 -133.1(2) . . . . ?
O1 P1 O2 C8 20.54(14) . . . . ?
O1 P1 C23 C24 -168.75(16) . . . . ?
O1 P1 C23 C25 65.81(17) . . . . ?
O1 C7 C8 O2 -1.89(19) . . . . ?
O1 C7 C8 C9 112.15(17) . . . . ?
O1 C7 C8 C17 -122.00(19) . . . . ?
O1 C7 C12 C11 178.25(17) . . . . ?
O1 C7 C12 C13 -73.9(2) . . . . ?
O2 P1 O1 C7 -21.69(15) . . . . ?
O2 P1 C23 C24 -64.84(18) . . . . ?
O2 P1 C23 C25 169.72(15) . . . . ?
O2 C8 C9 C10 -176.14(16) . . . . ?
O2 C8 C9 C13 78.81(19) . . . . ?
O2 C8 C9 C16 -49.6(2) . . . . ?
O2 C8 C17 C18 -162.04(19) . . . . ?
O2 C8 C17 C22 23.7(3) . . . . ?
O3 P1 O1 C7 -142.91(14) . . . . ?
O3 P1 O2 C8 143.22(14) . . . . ?
O3 P1 C23 C24 61.32(19) . . . . ?
O3 P1 C23 C25 -64.12(18) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C1 C7 C8 O2 114.6(2) . . . . ?
C1 C7 C8 C9 -131.33(19) . . . . ?
C1 C7 C8 C17 -5.5(3) . . . . ?
C1 C7 C12 C11 63.6(2) . . . . ?
C1 C7 C12 C13 171.50(17) . . . . ?
C2 C1 C6 C5 1.3(3) . . . . ?
C2 C1 C7 O1 -85.5(2) . . . . ?
C2 C1 C7 C8 157.0(2) . . . . ?
C2 C1 C7 C12 33.1(3) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
C4 C5 C6 C1 -0.8(4) . . . . ?
C6 C1 C2 C3 -1.1(4) . . . . ?
C6 C1 C7 O1 85.9(2) . . . . ?
C6 C1 C7 C8 -31.6(3) . . . . ?
C6 C1 C7 C12 -155.5(2) . . . . ?
C7 C1 C2 C3 170.9(2) . . . . ?
C7 C1 C6 C5 -170.2(2) . . . . ?
C7 C8 C9 C10 72.81(19) . . . . ?
C7 C8 C9 C13 -32.2(2) . . . . ?
C7 C8 C9 C16 -160.65(19) . . . . ?
C7 C8 C17 C18 -42.2(3) . . . . ?
C7 C8 C17 C22 143.5(2) . . . . ?
C7 C12 C13 C9 -54.42(19) . . . . ?
C7 C12 C13 C14 69.2(2) . . . . ?
C7 C12 C13 C15 -171.26(19) . . . . ?
C8 C7 C12 C11 -71.8(2) . . . . ?
C8 C7 C12 C13 36.0(2) . . . . ?
C8 C9 C10 C11 -68.2(2) . . . . ?
C8 C9 C13 C12 51.52(18) . . . . ?
C8 C9 C13 C14 -73.0(2) . . . . ?
C8 C9 C13 C15 166.01(19) . . . . ?
C8 C17 C18 C19 -173.1(2) . . . . ?
C8 C17 C22 C21 173.9(2) . . . . ?
C9 C8 C17 C18 79.3(3) . . . . ?
C9 C8 C17 C22 -95.0(2) . . . . ?
C9 C10 C11 C12 -5.0(2) . . . . ?
C10 C9 C13 C12 -58.61(18) . . . . ?
C10 C9 C13 C14 176.91(18) . . . . ?
C10 C9 C13 C15 55.9(2) . . . . ?
C10 C11 C12 C7 78.8(2) . . . . ?
C10 C11 C12 C13 -32.6(2) . . . . ?
C11 C12 C13 C9 55.85(18) . . . . ?
C11 C12 C13 C14 179.47(19) . . . . ?
C11 C12 C13 C15 -61.0(2) . . . . ?
C12 C7 C8 O2 -115.69(17) . . . . ?
C12 C7 C8 C9 -1.6(2) . . . . ?
C12 C7 C8 C17 124.20(19) . . . . ?
C13 C9 C10 C11 40.31(19) . . . . ?
C16 C9 C10 C11 165.82(18) . . . . ?
C16 C9 C13 C12 177.7(2) . . . . ?
C16 C9 C13 C14 53.2(3) . . . . ?
C16 C9 C13 C15 -67.8(3) . . . . ?
C17 C8 C9 C10 -59.5(2) . . . . ?
C17 C8 C9 C13 -164.51(18) . . . . ?
C17 C8 C9 C16 67.1(2) . . . . ?
C17 C18 C19 C20 -0.3(4) . . . . ?
C18 C17 C22 C21 -0.7(3) . . . . ?
C18 C19 C20 C21 -1.1(4) . . . . ?
C19 C20 C21 C22 1.6(4) . . . . ?
C20 C21 C22 C17 -0.7(4) . . . . ?
C22 C17 C18 C19 1.2(3) . . . . ?
C23 P1 O1 C7 89.32(15) . . . . ?
C23 P1 O2 C8 -91.78(15) . . . . ?
C23 C25 C26 C27 173.3(2) . . . . ?
C23 C25 C30 C29 -172.9(2) . . . . ?
C24 C23 C25 C26 -72.4(3) . . . . ?
C24 C23 C25 C30 102.3(3) . . . . ?
C25 C26 C27 C28 -0.3(4) . . . . ?
C26 C25 C30 C29 2.1(4) . . . . ?
C26 C27 C28 C29 1.6(4) . . . . ?
C27 C28 C29 C30 -1.1(4) . . . . ?
C28 C29 C30 C25 -0.8(4) . . . . ?
C30 C25 C26 C27 -1.6(3) . . . . ?

_olex2_date_sample_data_collection 2021-12-18
_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 1.380
_oxdiff_exptl_absorpt_empirical_full_min 0.684
