# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_ao_rd_benzantpc_isomer3_auto
_database_code_depnum_ccdc_archive 'CCDC 2465161'
loop_
_audit_author_name
_audit_author_address
'Andreas Orthaber'
;Uppsala University
Sweden
;
_audit_update_record             
;
2025-06-17 deposited with the CCDC.	2025-12-17 downloaded from the CCDC.
;
_audit_creation_date             2025-06-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H39 P'
_chemical_formula_sum            'C35 H39 P'
_chemical_formula_weight         490.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C35 H39 P1 '
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'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.72878(19)
_cell_length_b                   6.21523(7)
_cell_length_c                   25.4446(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.0692(9)
_cell_angle_gamma                90
_cell_volume                     2782.39(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29063
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      78.3030
_cell_measurement_theta_min      2.8660
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.839
_exptl_absorpt_coefficient_mu    1.014
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.144a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1056
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 2 0 0.0874
1 -2 0 0.0893
0 0 -1 0.0335
0 0 1 0.0405
0 1 0 0.0901
0 -1 0 0.0901
1 0 2 0.0220
-1 0 -2 0.0353
-2 0 -1 0.0352
2 0 1 0.0087
-2 0 1 0.0366
2 0 -1 0.0113

_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.044
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0032 2.0004 0.0024 -0.0037 -0.0855 0.4962
1.0032 -2.0004 -0.0024 0.0037 0.0855 -0.4962
-0.0015 -0.0002 -1.0001 -0.0359 0.0485 0.0094
0.0015 0.0002 1.0001 0.0359 -0.0485 -0.0094
-0.0007 1.0004 0.0002 0.0360 -0.0209 0.2444
0.0007 -1.0004 -0.0002 -0.0360 0.0209 -0.2444
1.0047 0.0009 1.9981 0.1474 -0.0532 -0.0261
-1.0047 -0.0009 -1.9981 -0.1474 0.0532 0.0261
-2.0051 -0.0010 -0.9959 -0.1872 -0.0390 0.0241
2.0051 0.0010 0.9959 0.1872 0.0390 -0.0241
-2.0022 -0.0005 1.0042 -0.1154 -0.1360 0.0053
2.0022 0.0005 -1.0042 0.1154 0.1360 -0.0053

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            70008
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.354
_diffrn_reflns_theta_min         2.879
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -122.00 -33.00   0.50    0.16    --  -48.15 -13.00  65.00  178
  2  ω    -50.00  27.00   0.50    0.16    --  -48.15  13.00-123.00  154
  3  ω    -26.00  44.00   0.50    0.16    --   48.15 -13.00  65.00  140
  4  ω     33.00 122.00   0.50    0.16    --   48.15  13.00-123.00  178
  5  ω   -177.00 -91.00   0.50    0.65    -- -106.00 -13.00  65.00  172
  6  ω     98.00 178.00   0.50    0.65    --  113.25  13.00-123.00  160
  7  ω    -25.00  44.00   0.50    0.16    --   48.15 -38.00   0.00  138
  8  ω    -25.00  44.00   0.50    0.16    --   48.15 -38.00 -60.00  138
  9  ω    -96.00 -33.00   0.50    0.65    -- -106.00  77.00  60.00  126
 10  ω    -73.00 -33.00   0.50    0.65    -- -106.00  61.00 -30.00   80
 11  ω    -96.00 -33.00   0.50    0.65    -- -106.00  77.00 -60.00  126
 12  ω   -112.00 -33.00   0.50    0.65    -- -106.00 125.00 -60.00  158
 13  ω    -96.00 -33.00   0.50    0.65    -- -106.00  77.00  30.00  126
 14  ω   -177.00 -92.00   0.50    0.65    -- -106.00 -15.00   0.00  170
 15  ω    -96.00 -33.00   0.50    0.65    -- -106.00  77.00 -30.00  126
 16  ω    -96.00 -33.00   0.50    0.65    -- -106.00  77.00 -60.00  126
 17  ω    -73.00 -33.00   0.50    0.65    -- -106.00  61.00  30.00   80
 18  ω    -73.00 -33.00   0.50    0.65    -- -106.00  61.00 -60.00   80
 19  ω    -73.00 -33.00   0.50    0.65    -- -106.00  61.00-150.00   80
 20  ω    100.00 178.00   0.50    0.65    --  113.25  15.00 -60.00  156
 21  ω     42.00 111.00   0.50    0.65    --  113.25-125.00-180.00  138
 22  ω     42.00 106.00   0.50    0.65    --  113.25 -95.00-150.00  128
 23  ω     42.00  90.00   0.50    0.65    --  113.25 -77.00 -90.00   96
 24  ω     42.00  90.00   0.50    0.65    --  113.25 -77.00 -30.00   96
 25  ω    101.00 178.00   0.50    0.65    --  113.25  45.00 150.00  154
 26  ω    100.00 178.00   0.50    0.65    --  113.25  15.00 -30.00  156
 27  ω   -120.00 -25.00   0.50    0.16    --  -48.15 -77.00-150.00  190
 28  ω   -120.00 -25.00   0.50    0.16    --  -48.15 -77.00  30.00  190
 29  ω   -120.00 -25.00   0.50    0.16    --  -48.15 -77.00 -60.00  190
 30  ω   -120.00 -25.00   0.50    0.16    --  -48.15 -77.00  60.00  190
 31  ω    -71.00  25.00   0.50    0.16    --  -48.15  77.00 120.00  192
 32  ω   -119.00 -33.00   0.50    0.16    --  -48.15 -57.00 -60.00  172
 33  ω   -120.00 -25.00   0.50    0.16    --  -48.15 -77.00 120.00  190
 34  ω   -177.00 -83.00   0.50    0.65    -- -106.00 -77.00-150.00  188
 35  ω   -177.00 -89.00   0.50    0.65    -- -106.00 -61.00 -90.00  176
 36  ω   -177.00 -83.00   0.50    0.65    -- -106.00 -77.00  30.00  188
 37  ω   -177.00 -83.00   0.50    0.65    -- -106.00 -77.00  90.00  188
 38  ω   -177.00 -89.00   0.50    0.65    -- -106.00 -61.00 150.00  176
 39  ω   -177.00 -89.00   0.50    0.65    -- -106.00 -61.00 -60.00  176
 40  ω   -177.00 -83.00   0.50    0.65    -- -106.00 -77.00   0.00  188
 41  ω   -177.00 -89.00   0.50    0.65    -- -106.00 -61.00-120.00  176
 42  ω   -177.00 -83.00   0.50    0.65    -- -106.00 -77.00 120.00  188
 43  ω    -73.00 -33.00   0.50    0.65    -- -106.00  61.00 120.00   80
 44  ω   -177.00 -83.00   0.50    0.65    -- -106.00 -77.00  60.00  188
 45  ω     42.00 111.00   0.50    0.65    --  113.25-125.00 150.00  138
 46  ω     42.00 106.00   0.50    0.65    --  113.25 -95.00  60.00  128
 47  ω    101.00 178.00   0.50    0.65    --  113.25  30.00 120.00  154
 48  ω   -120.00 -25.00   0.50    0.16    --  -48.15 -77.00-120.00  190
 49  ω   -120.00 -25.00   0.50    0.16    --  -48.15 -77.00 150.00  190
 50  ω   -121.00 -36.00   0.50    0.16    --  -48.15 -38.00  30.00  170
 51  ω   -120.00 -74.00   0.50    0.16    --  -48.15 -77.00   0.00   92
 52  ω    -26.00  37.00   0.50    0.16    --   48.15 -19.00-150.00  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0755724000
_diffrn_orient_matrix_UB_12      0.0360216000
_diffrn_orient_matrix_UB_13      0.0357535000
_diffrn_orient_matrix_UB_21      0.0435651000
_diffrn_orient_matrix_UB_22      -0.0208442000
_diffrn_orient_matrix_UB_23      -0.0485431000
_diffrn_orient_matrix_UB_31      -0.0074418000
_diffrn_orient_matrix_UB_32      0.2443459000
_diffrn_orient_matrix_UB_33      -0.0094230000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5050
_reflns_number_total             5916
_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 1.171.43.144a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.108a 64-bit (release 25-04-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.00066(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5916
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.048
_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)+(0.0449P)²+1.0439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1047
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C11(H11), C3(H3), C7(H7), C6(H6), C1(H1), C8(H8), C10(H10), C2(H2),
 C22(H22), C9(H9), C20(H20)
1.b Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C26(H26A,H26B,H26C), C33(H33A,H33B,H33C), C35(H35A,H35B,
 H35C), C30(H30A,H30B,H30C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C31(H31A,
 H31B,H31C), C25(H25A,H25B,H25C)
;
_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 0.80591(2) 0.20626(6) -0.00074(2) 0.02723(11) Uani 1 1 d . . . . .
C13 C 0.80827(8) 0.6373(2) 0.14505(5) 0.0252(3) Uani 1 1 d . . . . .
C5 C 0.78240(8) 0.5958(2) 0.04914(5) 0.0277(3) Uani 1 1 d . . . . .
H5 H 0.762783 0.654083 0.015726 0.033 Uiso 1 1 calc R U . . .
C4 C 0.81573(8) 0.3842(2) 0.05112(5) 0.0253(3) Uani 1 1 d . . . . .
C14 C 0.83277(8) 0.6837(3) 0.24099(5) 0.0286(3) Uani 1 1 d . . . . .
C16 C 0.88202(8) 0.3608(2) 0.19948(5) 0.0255(3) Uani 1 1 d . . . . .
C17 C 0.84846(7) 0.4357(2) 0.14897(5) 0.0233(3) Uani 1 1 d . . . . .
C11 C 0.89531(8) 0.4103(3) 0.29853(6) 0.0332(3) Uani 1 1 d . . . . .
H11 H 0.920235 0.275186 0.303465 0.040 Uiso 1 1 calc R U . . .
C3 C 0.90084(8) 0.1283(2) 0.10715(5) 0.0271(3) Uani 1 1 d . . . . .
H3 H 0.908344 0.049181 0.076279 0.033 Uiso 1 1 calc R U . . .
C23 C 0.67449(8) 0.3454(2) -0.06804(5) 0.0253(3) Uani 1 1 d . . . . .
C15 C 0.87092(8) 0.4836(2) 0.24676(5) 0.0276(3) Uani 1 1 d . . . . .
C12 C 0.85583(7) 0.3126(2) 0.10263(5) 0.0239(3) Uani 1 1 d . . . . .
C7 C 0.80251(8) 0.7573(2) 0.18958(5) 0.0271(3) Uani 1 1 d . . . . .
H7 H 0.777718 0.892965 0.186125 0.032 Uiso 1 1 calc R U . . .
C6 C 0.77807(8) 0.7139(2) 0.09314(5) 0.0273(3) Uani 1 1 d . . . . .
H6 H 0.754499 0.851323 0.089878 0.033 Uiso 1 1 calc R U . . .
C1 C 0.92510(8) 0.1717(2) 0.20173(5) 0.0287(3) Uani 1 1 d . . . . .
H1 H 0.947969 0.119988 0.235076 0.034 Uiso 1 1 calc R U . . .
C8 C 0.82352(9) 0.8075(3) 0.28625(6) 0.0341(3) Uani 1 1 d . . . . .
H8 H 0.799744 0.944453 0.282162 0.041 Uiso 1 1 calc R U . . .
C18 C 0.75511(8) 0.3564(2) -0.05720(5) 0.0245(3) Uani 1 1 d . . . . .
C10 C 0.88349(9) 0.5321(3) 0.34209(6) 0.0384(4) Uani 1 1 d . . . . .
H10 H 0.899467 0.478569 0.376645 0.046 Uiso 1 1 calc R U . . .
C2 C 0.93494(8) 0.0589(2) 0.15639(6) 0.0292(3) Uani 1 1 d . . . . .
H2 H 0.965310 -0.067454 0.158813 0.035 Uiso 1 1 calc R U . . .
C34 C 0.61829(10) 0.3149(3) 0.01905(6) 0.0396(4) Uani 1 1 d . . . . .
H34A H 0.667900 0.300824 0.040469 0.059 Uiso 1 1 calc R U . . .
H34B H 0.579587 0.241280 0.036800 0.059 Uiso 1 1 calc R U . . .
H34C H 0.605147 0.467601 0.014758 0.059 Uiso 1 1 calc R U . . .
C22 C 0.63865(8) 0.4606(2) -0.11123(5) 0.0270(3) Uani 1 1 d . . . . .
H22 H 0.584748 0.456669 -0.117822 0.032 Uiso 1 1 calc R U . . .
C21 C 0.67787(8) 0.5801(2) -0.14487(5) 0.0276(3) Uani 1 1 d . . . . .
C19 C 0.79713(8) 0.4719(2) -0.09272(5) 0.0257(3) Uani 1 1 d . . . . .
C9 C 0.84839(9) 0.7326(3) 0.33599(6) 0.0395(4) Uani 1 1 d . . . . .
H9 H 0.841734 0.816973 0.366206 0.047 Uiso 1 1 calc R U . . .
C20 C 0.75620(8) 0.5809(2) -0.13486(5) 0.0287(3) Uani 1 1 d . . . . .
H20 H 0.783820 0.660429 -0.158025 0.034 Uiso 1 1 calc R U . . .
C24 C 0.88522(8) 0.4859(3) -0.08813(6) 0.0298(3) Uani 1 1 d . . . . .
C26 C 0.91660(9) 0.6315(3) -0.04165(6) 0.0348(3) Uani 1 1 d . . . . .
H26A H 0.890401 0.770564 -0.044795 0.052 Uiso 1 1 calc R U . . .
H26B H 0.971190 0.653693 -0.042361 0.052 Uiso 1 1 calc R U . . .
H26C H 0.908202 0.562913 -0.008175 0.052 Uiso 1 1 calc R U . . .
C32 C 0.62176(8) 0.2134(3) -0.03548(5) 0.0300(3) Uani 1 1 d . . . . .
C28 C 0.63767(9) 0.7006(3) -0.19302(6) 0.0344(3) Uani 1 1 d . . . . .
C33 C 0.53949(9) 0.2069(3) -0.06277(7) 0.0435(4) Uani 1 1 d . . . . .
H33A H 0.518029 0.352330 -0.064005 0.065 Uiso 1 1 calc R U . . .
H33B H 0.509105 0.112386 -0.042804 0.065 Uiso 1 1 calc R U . . .
H33C H 0.538885 0.151677 -0.098898 0.065 Uiso 1 1 calc R U . . .
C35 C 0.64680(10) -0.0222(3) -0.02952(7) 0.0416(4) Uani 1 1 d . . . . .
H35A H 0.649793 -0.084200 -0.064617 0.062 Uiso 1 1 calc R U . . .
H35B H 0.609811 -0.103005 -0.011740 0.062 Uiso 1 1 calc R U . . .
H35C H 0.696831 -0.029981 -0.008406 0.062 Uiso 1 1 calc R U . . .
C30 C 0.65890(12) 0.9393(3) -0.18990(7) 0.0463(4) Uani 1 1 d . . . . .
H30A H 0.640040 1.004009 -0.158907 0.070 Uiso 1 1 calc R U . . .
H30B H 0.635958 1.012624 -0.222053 0.070 Uiso 1 1 calc R U . . .
H30C H 0.714306 0.954177 -0.186751 0.070 Uiso 1 1 calc R U . . .
C27 C 0.91234(9) 0.5859(3) -0.13802(6) 0.0408(4) Uani 1 1 d . . . . .
H27A H 0.890997 0.504479 -0.169352 0.061 Uiso 1 1 calc R U . . .
H27B H 0.967964 0.580873 -0.134909 0.061 Uiso 1 1 calc R U . . .
H27C H 0.895300 0.735745 -0.141491 0.061 Uiso 1 1 calc R U . . .
C29 C 0.66347(16) 0.6046(4) -0.24315(7) 0.0669(7) Uani 1 1 d . . . . .
H29A H 0.718834 0.616885 -0.241428 0.100 Uiso 1 1 calc R U . . .
H29B H 0.639323 0.682830 -0.274201 0.100 Uiso 1 1 calc R U . . .
H29C H 0.648812 0.452651 -0.245974 0.100 Uiso 1 1 calc R U . . .
C31 C 0.55144(11) 0.6859(4) -0.19608(9) 0.0611(6) Uani 1 1 d . . . . .
H31A H 0.535742 0.534987 -0.199856 0.092 Uiso 1 1 calc R U . . .
H31B H 0.528044 0.768077 -0.226703 0.092 Uiso 1 1 calc R U . . .
H31C H 0.535093 0.745330 -0.163640 0.092 Uiso 1 1 calc R U . . .
C25 C 0.92298(10) 0.2631(3) -0.08273(7) 0.0417(4) Uani 1 1 d . . . . .
H25A H 0.913972 0.198141 -0.048961 0.063 Uiso 1 1 calc R U . . .
H25B H 0.977787 0.278233 -0.083812 0.063 Uiso 1 1 calc R U . . .
H25C H 0.901252 0.170785 -0.111969 0.063 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 C4 1.7142(14) . ?
P1 C18 1.8512(14) . ?
C13 C17 1.439(2) . ?
C13 C7 1.3706(19) . ?
C13 C6 1.4435(18) . ?
C5 H5 0.9500 . ?
C5 C4 1.440(2) . ?
C5 C6 1.349(2) . ?
C4 C12 1.4804(18) . ?
C14 C15 1.415(2) . ?
C14 C7 1.4269(19) . ?
C14 C8 1.411(2) . ?
C16 C17 1.4263(18) . ?
C16 C15 1.4580(19) . ?
C16 C1 1.399(2) . ?
C17 C12 1.4251(18) . ?
C11 H11 0.9500 . ?
C11 C15 1.4105(19) . ?
C11 C10 1.379(2) . ?
C3 H3 0.9500 . ?
C3 C12 1.393(2) . ?
C3 C2 1.3910(19) . ?
C23 C18 1.424(2) . ?
C23 C22 1.3974(19) . ?
C23 C32 1.5568(19) . ?
C7 H7 0.9500 . ?
C6 H6 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.379(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.370(2) . ?
C18 C19 1.4329(19) . ?
C10 H10 0.9500 . ?
C10 C9 1.393(3) . ?
C2 H2 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 C32 1.532(2) . ?
C22 H22 0.9500 . ?
C22 C21 1.384(2) . ?
C21 C20 1.381(2) . ?
C21 C28 1.5345(19) . ?
C19 C20 1.394(2) . ?
C19 C24 1.554(2) . ?
C9 H9 0.9500 . ?
C20 H20 0.9500 . ?
C24 C26 1.538(2) . ?
C24 C27 1.542(2) . ?
C24 C25 1.537(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C32 C33 1.537(2) . ?
C32 C35 1.532(2) . ?
C28 C30 1.530(2) . ?
C28 C29 1.528(2) . ?
C28 C31 1.524(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

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
C4 P1 C18 105.41(6) . . ?
C17 C13 C6 118.38(12) . . ?
C7 C13 C17 120.21(12) . . ?
C7 C13 C6 121.33(13) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C6 C5 C4 122.21(13) . . ?
C5 C4 P1 124.05(10) . . ?
C5 C4 C12 117.11(12) . . ?
C12 C4 P1 118.66(11) . . ?
C15 C14 C7 119.87(13) . . ?
C8 C14 C15 119.79(13) . . ?
C8 C14 C7 120.32(14) . . ?
C17 C16 C15 119.28(13) . . ?
C1 C16 C17 118.44(13) . . ?
C1 C16 C15 122.29(12) . . ?
C16 C17 C13 119.66(12) . . ?
C12 C17 C13 120.35(12) . . ?
C12 C17 C16 119.99(13) . . ?
C15 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C15 120.93(15) . . ?
C12 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C12 120.71(13) . . ?
C18 C23 C32 125.21(12) . . ?
C22 C23 C18 118.44(12) . . ?
C22 C23 C32 116.35(12) . . ?
C14 C15 C16 119.06(12) . . ?
C11 C15 C14 117.93(13) . . ?
C11 C15 C16 123.00(14) . . ?
C17 C12 C4 119.22(12) . . ?
C3 C12 C4 121.89(12) . . ?
C3 C12 C17 118.89(12) . . ?
C13 C7 C14 121.70(14) . . ?
C13 C7 H7 119.1 . . ?
C14 C7 H7 119.1 . . ?
C13 C6 H6 119.1 . . ?
C5 C6 C13 121.83(13) . . ?
C5 C6 H6 119.1 . . ?
C16 C1 H1 119.4 . . ?
C2 C1 C16 121.14(13) . . ?
C2 C1 H1 119.4 . . ?
C14 C8 H8 119.6 . . ?
C9 C8 C14 120.81(15) . . ?
C9 C8 H8 119.6 . . ?
C23 C18 P1 120.47(10) . . ?
C23 C18 C19 119.30(12) . . ?
C19 C18 P1 120.06(10) . . ?
C11 C10 H10 119.6 . . ?
C11 C10 C9 120.75(14) . . ?
C9 C10 H10 119.6 . . ?
C3 C2 H2 119.7 . . ?
C1 C2 C3 120.68(14) . . ?
C1 C2 H2 119.7 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
C23 C22 H22 118.4 . . ?
C21 C22 C23 123.18(13) . . ?
C21 C22 H22 118.4 . . ?
C22 C21 C28 122.45(13) . . ?
C20 C21 C22 117.29(13) . . ?
C20 C21 C28 120.22(13) . . ?
C18 C19 C24 125.19(12) . . ?
C20 C19 C18 117.83(13) . . ?
C20 C19 C24 116.98(12) . . ?
C8 C9 C10 119.71(15) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C21 C20 C19 123.82(13) . . ?
C21 C20 H20 118.1 . . ?
C19 C20 H20 118.1 . . ?
C26 C24 C19 110.84(12) . . ?
C26 C24 C27 106.02(13) . . ?
C27 C24 C19 111.89(12) . . ?
C25 C24 C19 112.26(12) . . ?
C25 C24 C26 110.43(13) . . ?
C25 C24 C27 105.08(13) . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C34 C32 C23 111.00(12) . . ?
C34 C32 C33 106.16(13) . . ?
C33 C32 C23 111.85(12) . . ?
C35 C32 C23 111.75(12) . . ?
C35 C32 C34 110.33(13) . . ?
C35 C32 C33 105.48(14) . . ?
C30 C28 C21 110.16(13) . . ?
C29 C28 C21 108.57(13) . . ?
C29 C28 C30 108.94(16) . . ?
C31 C28 C21 112.09(14) . . ?
C31 C28 C30 107.43(15) . . ?
C31 C28 C29 109.60(17) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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 C4 C12 C17 -164.59(10) . . . . ?
P1 C4 C12 C3 15.59(18) . . . . ?
P1 C18 C19 C20 179.50(10) . . . . ?
P1 C18 C19 C24 -0.53(19) . . . . ?
C13 C17 C12 C4 -5.60(19) . . . . ?
C13 C17 C12 C3 174.22(12) . . . . ?
C5 C4 C12 C17 10.88(19) . . . . ?
C5 C4 C12 C3 -168.94(13) . . . . ?
C4 P1 C18 C23 -93.43(12) . . . . ?
C4 P1 C18 C19 91.21(12) . . . . ?
C4 C5 C6 C13 1.4(2) . . . . ?
C14 C8 C9 C10 0.2(2) . . . . ?
C16 C17 C12 C4 175.36(12) . . . . ?
C16 C17 C12 C3 -4.81(19) . . . . ?
C16 C1 C2 C3 -1.3(2) . . . . ?
C17 C13 C7 C14 -2.7(2) . . . . ?
C17 C13 C6 C5 4.3(2) . . . . ?
C17 C16 C15 C14 -5.5(2) . . . . ?
C17 C16 C15 C11 173.30(13) . . . . ?
C17 C16 C1 C2 -0.2(2) . . . . ?
C11 C10 C9 C8 1.7(3) . . . . ?
C23 C18 C19 C20 4.10(19) . . . . ?
C23 C18 C19 C24 -175.93(13) . . . . ?
C23 C22 C21 C20 0.8(2) . . . . ?
C23 C22 C21 C28 178.28(13) . . . . ?
C15 C14 C7 C13 1.0(2) . . . . ?
C15 C14 C8 C9 -2.6(2) . . . . ?
C15 C16 C17 C13 3.83(19) . . . . ?
C15 C16 C17 C12 -177.14(12) . . . . ?
C15 C16 C1 C2 -179.78(13) . . . . ?
C15 C11 C10 C9 -1.2(2) . . . . ?
C12 C3 C2 C1 -0.3(2) . . . . ?
C7 C13 C17 C16 0.3(2) . . . . ?
C7 C13 C17 C12 -178.78(13) . . . . ?
C7 C13 C6 C5 -178.96(14) . . . . ?
C7 C14 C15 C16 3.1(2) . . . . ?
C7 C14 C15 C11 -175.72(13) . . . . ?
C7 C14 C8 C9 176.13(14) . . . . ?
C6 C13 C17 C16 177.06(12) . . . . ?
C6 C13 C17 C12 -1.97(19) . . . . ?
C6 C13 C7 C14 -179.45(13) . . . . ?
C6 C5 C4 P1 166.24(12) . . . . ?
C6 C5 C4 C12 -9.0(2) . . . . ?
C1 C16 C17 C13 -175.75(13) . . . . ?
C1 C16 C17 C12 3.29(19) . . . . ?
C1 C16 C15 C14 174.08(13) . . . . ?
C1 C16 C15 C11 -7.1(2) . . . . ?
C8 C14 C15 C16 -178.14(13) . . . . ?
C8 C14 C15 C11 3.0(2) . . . . ?
C8 C14 C7 C13 -177.72(14) . . . . ?
C18 P1 C4 C5 5.85(14) . . . . ?
C18 P1 C4 C12 -179.02(10) . . . . ?
C18 C23 C22 C21 1.9(2) . . . . ?
C18 C23 C32 C34 70.82(18) . . . . ?
C18 C23 C32 C33 -170.81(14) . . . . ?
C18 C23 C32 C35 -52.81(18) . . . . ?
C18 C19 C20 C21 -1.4(2) . . . . ?
C18 C19 C24 C26 -72.60(18) . . . . ?
C18 C19 C24 C27 169.29(14) . . . . ?
C18 C19 C24 C25 51.42(18) . . . . ?
C10 C11 C15 C14 -1.2(2) . . . . ?
C10 C11 C15 C16 -179.95(14) . . . . ?
C2 C3 C12 C4 -176.88(13) . . . . ?
C2 C3 C12 C17 3.3(2) . . . . ?
C22 C23 C18 P1 -179.69(10) . . . . ?
C22 C23 C18 C19 -4.31(19) . . . . ?
C22 C23 C32 C34 -109.34(15) . . . . ?
C22 C23 C32 C33 9.03(19) . . . . ?
C22 C23 C32 C35 127.03(14) . . . . ?
C22 C21 C20 C19 -1.0(2) . . . . ?
C22 C21 C28 C30 123.97(16) . . . . ?
C22 C21 C28 C29 -116.81(18) . . . . ?
C22 C21 C28 C31 4.4(2) . . . . ?
C20 C21 C28 C30 -58.64(19) . . . . ?
C20 C21 C28 C29 60.6(2) . . . . ?
C20 C21 C28 C31 -178.20(16) . . . . ?
C20 C19 C24 C26 107.38(15) . . . . ?
C20 C19 C24 C27 -10.74(19) . . . . ?
C20 C19 C24 C25 -128.61(14) . . . . ?
C24 C19 C20 C21 178.60(13) . . . . ?
C32 C23 C18 P1 0.14(19) . . . . ?
C32 C23 C18 C19 175.53(13) . . . . ?
C32 C23 C22 C21 -178.00(13) . . . . ?
C28 C21 C20 C19 -178.56(14) . . . . ?

_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 1.328
_oxdiff_exptl_absorpt_empirical_full_min 0.786
####################################################################### 
# 
# 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_ao-rd-benzpo_auto
_database_code_depnum_ccdc_archive 'CCDC 2465162'
loop_
_audit_author_name
_audit_author_address
'Andreas Orthaber'
;Uppsala University
Sweden
;
_audit_update_record             
;
2025-06-17 deposited with the CCDC.	2025-12-17 downloaded from the CCDC.
;
_audit_creation_date             2025-06-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H21 O P'
_chemical_formula_sum            'C29 H21 O P'
_chemical_formula_weight         416.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C29  H21  O1  P1  '
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           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                   18.8945(3)
_cell_length_b                   5.60435(9)
_cell_length_c                   19.3173(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.7400(18)
_cell_angle_gamma                90
_cell_volume                     2038.55(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8542
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      78.7110
_cell_measurement_theta_min      4.5970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.335
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.144a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             872
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 0 0.0871
2 1 -1 0.0750
-1 1 1 0.0793
1 1 -1 0.0788
0 0 -1 0.0221
0 0 1 0.0085
1 2 0 0.0817
-1 0 0 0.0560
1 0 0 0.0492
-1 0 -1 0.0349
2 -1 -2 0.0950
-2 -2 -1 0.1091

_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.031
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0080 1.0014 0.0048 -0.0505 -0.1168 0.2577
1.9992 1.0030 -0.9967 0.0034 0.1257 0.3020
-1.0085 1.0011 1.0058 0.0214 -0.1518 0.2538
0.9969 1.0025 -0.9969 -0.0386 0.0566 0.2885
0.0004 0.0002 -1.0016 -0.0719 0.0351 0.0038
-0.0004 -0.0002 1.0016 0.0719 -0.0351 -0.0038
0.9907 2.0041 0.0091 0.0248 -0.0261 0.5558
-1.0023 -0.0005 -0.0002 -0.0420 -0.0691 -0.0135
1.0023 0.0005 0.0002 0.0420 0.0691 0.0135
-1.0020 -0.0003 -1.0018 -0.1139 -0.0341 -0.0097
2.0112 -1.0005 -2.0072 -0.0513 0.2560 -0.2365
-1.9926 -2.0044 -1.0109 -0.1387 -0.0080 -0.5655

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14072
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.304
_diffrn_reflns_theta_min         2.346
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.970
_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 -46.00   0.50    2.00    --  -42.46 140.00-176.00  116
  2  ω    -81.00 -56.00   0.50    2.00    --  -42.46 130.00   9.00   50
  3  ω     66.00  91.00   0.50    2.00    --   42.46 140.00-176.00   50
  4  ω     35.00  61.00   0.50    2.00    --   42.46-130.00 -61.00   52
  5  ω     39.00  64.00   0.50    2.00    --   42.46-140.00 124.00   50
  6  ω     69.00  94.00   0.50    2.00    --   42.46 130.00   9.00   50
  7  ω   -148.00-123.00   0.50    8.00    -- -106.00-130.00 -61.00   50
  8  ω   -142.00-117.00   0.50    8.00    -- -106.00-140.00 124.00   50
  9  ω   -104.00 -76.00   0.50    8.00    -- -106.00 140.00-176.00   56
 10  ω    -92.00 -67.00   0.50    8.00    -- -106.00 130.00   9.00   50
 11  ω     47.00  92.00   0.50    8.00    --  117.50-130.00 -61.00   90
 12  ω     94.00 119.00   0.50    8.00    --  117.50 140.00-176.00   50
 13  ω    114.00 140.00   0.50    8.00    --  117.50 130.00   9.00   52
 14  ω    -50.00  35.00   0.50    2.00    --  -42.46  38.00 120.00  170
 15  ω    -41.00  37.00   0.50    2.00    --  -42.46  19.00-150.00  156
 16  ω    -34.00  43.00   0.50    2.00    --   42.46 -38.00 -30.00  154
 17  ω    -56.00 -31.00   0.50    8.00    -- -106.00  45.00-120.00   50
 18  ω    -70.00 -33.00   0.50    8.00    -- -106.00  61.00-120.00   74
 19  ω    -56.00 -31.00   0.50    8.00    -- -106.00  45.00   0.00   50
 20  ω    -69.00 -37.00   0.50    8.00    -- -106.00  61.00-150.00   64
 21  ω    -62.00 -34.00   0.50    8.00    -- -106.00 125.00 120.00   56
 22  ω    -56.00 -31.00   0.50    8.00    -- -106.00  45.00-180.00   50
 23  ω     45.00 178.00   0.50    8.00    --  117.50   0.00 120.00  266
 24  ω    151.00 176.00   0.50    8.00    --  117.50  30.00 -60.00   50
 25  ω     95.00 120.00   0.50    8.00    --  117.50  30.00 -60.00   50
 26  ω     80.00 110.00   0.50    8.00    --  117.50-125.00  60.00   60
 27  ω     56.00  85.00   0.50    8.00    --  117.50 -77.00 -90.00   58
 28  ω    102.00 134.00   0.50    8.00    --  117.50  30.00 -30.00   64
 29  ω    147.00 174.00   0.50    8.00    --  117.50  61.00   0.00   54
 30  ω     51.00  89.00   0.50    8.00    --  117.50 -77.00 -60.00   76
 31  ω    107.00 133.00   0.50    8.00    --  117.50  61.00   0.00   52
 32  ω     47.00  88.00   0.50    8.00    --  117.50 -77.00-180.00   82
 33  ω     49.00  80.00   0.50    8.00    --  117.50 -77.00  90.00   62
 34  ω     53.00  96.00   0.50    8.00    --  117.50 -95.00 -90.00   86
 35  ω    141.00 176.00   0.50    8.00    --  117.50  30.00 -30.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0418797000
_diffrn_orient_matrix_UB_12      -0.0086623000
_diffrn_orient_matrix_UB_13      0.0718468000
_diffrn_orient_matrix_UB_21      0.0690072000
_diffrn_orient_matrix_UB_22      -0.0469690000
_diffrn_orient_matrix_UB_23      -0.0350043000
_diffrn_orient_matrix_UB_31      0.0133501000
_diffrn_orient_matrix_UB_32      0.2707612000
_diffrn_orient_matrix_UB_33      -0.0037391000
_diffrn_oxdiff_digest_od_ed      
;

;
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3945
_reflns_number_total             4287
_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 1.171.43.144a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.97a 64-bit (release 03-03-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         4287
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0444
_refine_ls_restrained_S_all      1.041
_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)+(0.0616P)²+0.9117P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1217
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C24-C25A \\sim C24-C25B
 with sigma of 0.02
 C16-C1 \\sim C16-C1B
 with sigma of 0.02
 C1-C2 \\sim C1B-C2
 with sigma of 0.02
 C1-C2B \\sim C1B-C2B
 with sigma of 0.02
 C24-C29A \\sim C24-C29B
 with sigma of 0.02
 C27-C26A \\sim C27-C26B
 with sigma of 0.02
 C27-C28A \\sim C27-C28B
 with sigma of 0.02
 C26A-C25A \\sim C26B-C25B
 with sigma of 0.02
 C28A-C29A \\sim C28B-C29B
 with sigma of 0.02
 C24-C26A \\sim C24-C26B
 with sigma of 0.04
 C24-C28A \\sim C24-C28B
 with sigma of 0.04
 C27-C25A \\sim C27-C25B
 with sigma of 0.04
 C27-C29A \\sim C27-C29B
 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(C1B)
3. Others
 Sof(H12)=Sof(C1B)=Sof(H1B)=Sof(C3B)=Sof(H3B)=Sof(C2B)=Sof(H2B)=1-FVAR(1)
 Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(H11)=FVAR(1)
 Sof(H27A)=Sof(C26B)=Sof(H26B)=Sof(C29B)=Sof(H29B)=Sof(C25B)=Sof(H25B)=
 Sof(C28B)=Sof(H28B)=1-FVAR(2)
 Sof(H27)=Sof(C26A)=Sof(H26A)=Sof(C28A)=Sof(H28A)=Sof(C25A)=Sof(H25A)=
 Sof(C29A)=Sof(H29A)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C7(H7)
4.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C20(H20), C27(H27), C27(H27A), C23(H23), C19(H19), C8(H8), C5(H5),
 C22(H22), C6(H6), C9(H9), C26A(H26A), C28A(H28A), C25A(H25A), C4(H4), C10(H10),
  C29A(H29A), C1(H1), C2(H2), C3(H3), C12(H12), C26B(H26B), C29B(H29B),
 C25B(H25B), C28B(H28B), C1B(H1B), C11(H11), C3B(H3B), C2B(H2B)
;
_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
P2 P 0.19476(2) 0.59054(7) 0.29895(2) 0.03380(13) Uani 1 1 d . . . . .
C7 C 0.27307(8) 0.4012(3) 0.28616(10) 0.0403(4) Uani 1 1 d . . . . .
H7 H 0.260285 0.229183 0.290843 0.048 Uiso 1 1 calc R U . . .
O2 O 0.20919(6) 0.8507(2) 0.29208(7) 0.0410(3) Uani 1 1 d . . . . .
C18 C 0.12506(7) 0.4935(3) 0.23481(8) 0.0336(3) Uani 1 1 d . . . . .
C21 C 0.01494(9) 0.3837(3) 0.13515(9) 0.0432(4) Uani 1 1 d . . . . .
H21 H -0.023196 0.347572 0.101628 0.052 Uiso 1 1 calc R U . . .
C24 C 0.16799(8) 0.5244(3) 0.38480(8) 0.0356(3) Uani 1 1 d D . . . .
C13 C 0.33014(8) 0.4675(3) 0.34159(10) 0.0461(4) Uani 1 1 d . . . . .
C14 C 0.29350(9) 0.4490(3) 0.21390(10) 0.0461(4) Uani 1 1 d . . . . .
C20 C 0.03526(9) 0.2235(3) 0.18603(10) 0.0478(4) Uani 1 1 d . . . . .
H20 H 0.010914 0.075673 0.188079 0.057 Uiso 1 1 calc R U . . .
C27 C 0.12945(10) 0.4565(4) 0.51937(10) 0.0500(4) Uani 1 1 d D . . . .
H27 H 0.117290 0.433563 0.565654 0.060 Uiso 0.548(11) 1 calc R U P A 3
H27A H 0.115084 0.436436 0.564995 0.060 Uiso 0.452(11) 1 calc R U P A 4
C23 C 0.10440(13) 0.6514(4) 0.18263(11) 0.0603(6) Uani 1 1 d . . . . .
H23 H 0.127859 0.800906 0.180635 0.072 Uiso 1 1 calc R U . . .
C19 C 0.09120(10) 0.2745(3) 0.23485(10) 0.0478(4) Uani 1 1 d . . . . .
H19 H 0.106411 0.158151 0.268622 0.057 Uiso 1 1 calc R U . . .
C8 C 0.26586(11) 0.3104(4) 0.15875(12) 0.0623(6) Uani 1 1 d . . . . .
H8 H 0.235799 0.179241 0.166880 0.075 Uiso 1 1 calc R U . . .
C5 C 0.38552(12) 0.4280(6) 0.45781(14) 0.0827(8) Uani 1 1 d . . . . .
H5 H 0.390166 0.344929 0.500808 0.099 Uiso 1 1 calc R U . . .
C22 C 0.04966(14) 0.5957(4) 0.13271(12) 0.0674(6) Uani 1 1 d . . . . .
H22 H 0.036430 0.706389 0.096687 0.081 Uiso 1 1 calc R U . . .
C6 C 0.33622(11) 0.3516(4) 0.40444(13) 0.0638(6) Uani 1 1 d . . . . .
H6 H 0.306658 0.218394 0.411724 0.077 Uiso 1 1 calc R U . . .
C9 C 0.28204(14) 0.3629(6) 0.09164(14) 0.0838(8) Uani 1 1 d . . . . .
H9 H 0.263802 0.265803 0.053999 0.101 Uiso 1 1 calc R U . . .
C26A C 0.1477(4) 0.6809(9) 0.4960(3) 0.0574(13) Uani 0.548(11) 1 d D . P A 3
H26A H 0.146229 0.813789 0.526408 0.069 Uiso 0.548(11) 1 calc R U P A 3
C28A C 0.1295(4) 0.2658(10) 0.4729(2) 0.0477(12) Uani 0.548(11) 1 d D . P A 3
H28A H 0.114567 0.112600 0.486954 0.057 Uiso 0.548(11) 1 calc R U P A 3
C25A C 0.1679(4) 0.7151(9) 0.4296(3) 0.0489(11) Uani 0.548(11) 1 d D . P A 3
H25A H 0.181639 0.869008 0.415034 0.059 Uiso 0.548(11) 1 calc R U P A 3
C4 C 0.42704(12) 0.6229(6) 0.44780(14) 0.0805(8) Uani 1 1 d . . . . .
H4 H 0.459279 0.677100 0.484818 0.097 Uiso 1 1 calc R U . . .
C10 C 0.32437(14) 0.5551(6) 0.07960(13) 0.0820(8) Uani 1 1 d . . . . .
H10 H 0.334153 0.592582 0.033386 0.098 Uiso 1 1 calc R U . . .
C29A C 0.1510(4) 0.2967(8) 0.40654(19) 0.0434(12) Uani 0.548(11) 1 d D . P A 3
H29A H 0.154044 0.163940 0.376358 0.052 Uiso 0.548(11) 1 calc R U P A 3
C1 C 0.4151(11) 0.973(3) 0.2560(10) 0.0523(19) Uani 0.698(4) 1 d D . P B 1
H1 H 0.412076 1.052772 0.212468 0.063 Uiso 0.698(4) 1 calc R U P B 1
C2 C 0.45719(14) 1.0638(5) 0.3067(2) 0.0619(10) Uani 0.698(4) 1 d . . P B 1
H2 H 0.482935 1.206174 0.299685 0.074 Uiso 0.698(4) 1 calc R U P B 1
C3 C 0.46347(14) 0.9525(7) 0.3691(2) 0.0683(10) Uani 0.698(4) 1 d . . P B 1
H3 H 0.496133 1.015174 0.404531 0.082 Uiso 0.698(4) 1 calc R U P B 1
C12 C 0.42313(10) 0.7441(4) 0.38447(14) 0.0640(6) Uani 1 1 d . . . . .
H12 H 0.452160 0.879825 0.378539 0.077 Uiso 0.302(4) 1 calc R U P B 2
C17 C 0.37533(8) 0.6624(3) 0.32908(11) 0.0488(4) Uani 1 1 d . . . . .
C26B C 0.1810(4) 0.6264(11) 0.5078(3) 0.0511(15) Uani 0.452(11) 1 d D . P A 4
H26B H 0.203858 0.714631 0.545223 0.061 Uiso 0.452(11) 1 calc R U P A 4
C29B C 0.1173(4) 0.3555(9) 0.4008(2) 0.0376(12) Uani 0.452(11) 1 d D . P A 4
H29B H 0.094297 0.261884 0.364560 0.045 Uiso 0.452(11) 1 calc R U P A 4
C25B C 0.1979(4) 0.6631(11) 0.4404(3) 0.0452(14) Uani 0.452(11) 1 d D . P A 4
H25B H 0.230669 0.785538 0.431383 0.054 Uiso 0.452(11) 1 calc R U P A 4
C28B C 0.0999(4) 0.3222(11) 0.4684(3) 0.0428(12) Uani 0.452(11) 1 d D . P A 4
H28B H 0.066661 0.202298 0.478234 0.051 Uiso 0.452(11) 1 calc R U P A 4
C1B C 0.412(3) 0.973(6) 0.246(3) 0.0523(19) Uani 0.302(4) 1 d D . P B 2
H1B H 0.430135 1.063193 0.285297 0.063 Uiso 0.302(4) 1 calc R U P B 2
C16 C 0.37499(8) 0.7691(3) 0.26143(11) 0.0461(4) Uani 1 1 d D . . . .
C15 C 0.33909(9) 0.6413(3) 0.20242(11) 0.0493(4) Uani 1 1 d . . . . .
C11 C 0.35295(12) 0.6948(5) 0.13397(13) 0.0660(6) Uani 1 1 d . . . . .
H11 H 0.382083 0.827465 0.124872 0.079 Uiso 0.698(4) 1 calc R U P B 1
C3B C 0.3991(4) 0.9221(17) 0.1365(5) 0.074(3) Uani 0.302(4) 1 d . . P B 2
H3B H 0.411893 0.978391 0.092850 0.088 Uiso 0.302(4) 1 calc R U P B 2
C2B C 0.4238(4) 1.0520(14) 0.1920(5) 0.067(2) Uani 0.302(4) 1 d . . P B 2
H2B H 0.449096 1.197025 0.187674 0.081 Uiso 0.302(4) 1 calc R U P B 2


_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
P2 C7 1.8536(16) . ?
P2 O2 1.4913(11) . ?
P2 C18 1.8154(16) . ?
P2 C24 1.8117(17) . ?
C7 H7 1.0000 . ?
C7 C13 1.502(2) . ?
C7 C14 1.503(3) . ?
C18 C23 1.373(2) . ?
C18 C19 1.384(2) . ?
C21 H21 0.9500 . ?
C21 C20 1.363(3) . ?
C21 C22 1.360(3) . ?
C24 C25A 1.376(4) . ?
C24 C29A 1.389(4) . ?
C24 C29B 1.399(5) . ?
C24 C25B 1.406(5) . ?
C13 C6 1.373(3) . ?
C13 C17 1.419(3) . ?
C14 C8 1.385(3) . ?
C14 C15 1.409(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.387(2) . ?
C27 H27 0.9500 . ?
C27 H27A 0.9500 . ?
C27 C26A 1.389(5) . ?
C27 C28A 1.396(5) . ?
C27 C26B 1.393(6) . ?
C27 C28B 1.326(6) . ?
C23 H23 0.9500 . ?
C23 C22 1.390(3) . ?
C19 H19 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.388(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.398(4) . ?
C5 C4 1.368(4) . ?
C22 H22 0.9500 . ?
C6 H6 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.373(4) . ?
C26A H26A 0.9500 . ?
C26A C25A 1.382(6) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.388(5) . ?
C25A H25A 0.9500 . ?
C4 H4 0.9500 . ?
C4 C12 1.396(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(4) . ?
C29A H29A 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.313(18) . ?
C1 C16 1.379(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.354(5) . ?
C3 H3 0.9500 . ?
C3 C12 1.439(4) . ?
C12 H12 0.9500 . ?
C12 C17 1.418(3) . ?
C17 C16 1.437(3) . ?
C26B H26B 0.9500 . ?
C26B C25B 1.381(7) . ?
C29B H29B 0.9500 . ?
C29B C28B 1.385(6) . ?
C25B H25B 0.9500 . ?
C28B H28B 0.9500 . ?
C1B H1B 0.9500 . ?
C1B C16 1.384(15) . ?
C1B C2B 1.17(4) . ?
C16 C15 1.464(3) . ?
C15 C11 1.401(3) . ?
C11 H11 0.9500 . ?
C11 C3B 1.542(9) . ?
C3B H3B 0.9500 . ?
C3B C2B 1.347(13) . ?
C2B H2B 0.9500 . ?

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 P2 C7 113.19(7) . . ?
O2 P2 C18 111.08(7) . . ?
O2 P2 C24 110.40(7) . . ?
C18 P2 C7 106.23(7) . . ?
C24 P2 C7 106.93(7) . . ?
C24 P2 C18 108.77(7) . . ?
P2 C7 H7 109.8 . . ?
C13 C7 P2 107.30(11) . . ?
C13 C7 H7 109.8 . . ?
C13 C7 C14 113.18(14) . . ?
C14 C7 P2 106.92(11) . . ?
C14 C7 H7 109.8 . . ?
C23 C18 P2 117.01(13) . . ?
C23 C18 C19 117.94(16) . . ?
C19 C18 P2 125.06(12) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C22 C21 C20 119.52(17) . . ?
C25A C24 P2 115.6(2) . . ?
C25A C24 C29A 120.7(3) . . ?
C29A C24 P2 123.6(2) . . ?
C29B C24 P2 126.0(2) . . ?
C29B C24 C25B 116.4(3) . . ?
C25B C24 P2 117.5(2) . . ?
C6 C13 C7 121.06(17) . . ?
C6 C13 C17 120.45(19) . . ?
C17 C13 C7 118.39(17) . . ?
C8 C14 C7 120.32(17) . . ?
C8 C14 C15 120.31(19) . . ?
C15 C14 C7 119.33(17) . . ?
C21 C20 H20 119.7 . . ?
C21 C20 C19 120.53(17) . . ?
C19 C20 H20 119.7 . . ?
C26A C27 H27 120.9 . . ?
C26A C27 C28A 118.1(3) . . ?
C28A C27 H27 120.9 . . ?
C26B C27 H27A 119.2 . . ?
C28B C27 H27A 119.2 . . ?
C28B C27 C26B 121.7(3) . . ?
C18 C23 H23 119.5 . . ?
C18 C23 C22 120.96(18) . . ?
C22 C23 H23 119.5 . . ?
C18 C19 C20 120.58(16) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C14 C8 H8 120.0 . . ?
C14 C8 C9 120.1(2) . . ?
C9 C8 H8 120.0 . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.7(2) . . ?
C21 C22 C23 120.37(18) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C13 C6 C5 120.6(2) . . ?
C13 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.1(2) . . ?
C10 C9 H9 120.0 . . ?
C27 C26A H26A 119.3 . . ?
C25A C26A C27 121.5(4) . . ?
C25A C26A H26A 119.3 . . ?
C27 C28A H28A 119.5 . . ?
C29A C28A C27 120.9(4) . . ?
C29A C28A H28A 119.5 . . ?
C24 C25A C26A 119.4(4) . . ?
C24 C25A H25A 120.3 . . ?
C26A C25A H25A 120.3 . . ?
C5 C4 H4 119.2 . . ?
C5 C4 C12 121.5(2) . . ?
C12 C4 H4 119.2 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.8(2) . . ?
C11 C10 H10 119.6 . . ?
C24 C29A H29A 120.4 . . ?
C28A C29A C24 119.1(3) . . ?
C28A C29A H29A 120.4 . . ?
C2 C1 H1 117.7 . . ?
C2 C1 C16 124.6(13) . . ?
C16 C1 H1 117.7 . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.3(5) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 118.4 . . ?
C2 C3 C12 123.3(3) . . ?
C12 C3 H3 118.4 . . ?
C4 C12 C3 125.8(3) . . ?
C4 C12 H12 120.4 . . ?
C4 C12 C17 119.2(2) . . ?
C17 C12 C3 115.0(3) . . ?
C17 C12 H12 120.4 . . ?
C13 C17 C16 121.18(17) . . ?
C12 C17 C13 118.4(2) . . ?
C12 C17 C16 120.42(18) . . ?
C27 C26B H26B 120.9 . . ?
C25B C26B C27 118.2(4) . . ?
C25B C26B H26B 120.9 . . ?
C24 C29B H29B 119.4 . . ?
C28B C29B C24 121.2(4) . . ?
C28B C29B H29B 119.4 . . ?
C24 C25B H25B 119.1 . . ?
C26B C25B C24 121.9(4) . . ?
C26B C25B H25B 119.1 . . ?
C27 C28B C29B 120.4(4) . . ?
C27 C28B H28B 119.8 . . ?
C29B C28B H28B 119.8 . . ?
C16 C1B H1B 115.2 . . ?
C2B C1B H1B 115.2 . . ?
C2B C1B C16 130(4) . . ?
C1 C16 C17 116.9(8) . . ?
C1 C16 C15 124.6(8) . . ?
C17 C16 C15 118.12(16) . . ?
C1B C16 C17 125(2) . . ?
C1B C16 C15 117(2) . . ?
C14 C15 C16 120.10(18) . . ?
C11 C15 C14 118.5(2) . . ?
C11 C15 C16 121.28(18) . . ?
C10 C11 C15 120.2(2) . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C3B 132.5(4) . . ?
C15 C11 H11 119.9 . . ?
C15 C11 C3B 107.2(4) . . ?
C11 C3B H3B 115.5 . . ?
C2B C3B C11 129.0(6) . . ?
C2B C3B H3B 115.5 . . ?
C1B C2B C3B 115.2(17) . . ?
C1B C2B H2B 122.4 . . ?
C3B C2B H2B 122.4 . . ?

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
P2 C7 C13 C6 90.61(19) . . . . ?
P2 C7 C13 C17 -85.84(17) . . . . ?
P2 C7 C14 C8 -91.54(19) . . . . ?
P2 C7 C14 C15 86.27(17) . . . . ?
P2 C18 C23 C22 -177.6(2) . . . . ?
P2 C18 C19 C20 175.70(15) . . . . ?
P2 C24 C25A C26A 179.5(4) . . . . ?
P2 C24 C29A C28A -178.5(3) . . . . ?
P2 C24 C29B C28B -178.9(3) . . . . ?
P2 C24 C25B C26B -179.9(4) . . . . ?
C7 P2 C18 C23 -112.37(16) . . . . ?
C7 P2 C18 C19 68.04(16) . . . . ?
C7 P2 C24 C25A 121.1(4) . . . . ?
C7 P2 C24 C29A -56.5(4) . . . . ?
C7 P2 C24 C29B -92.9(4) . . . . ?
C7 P2 C24 C25B 90.6(4) . . . . ?
C7 C13 C6 C5 -174.5(2) . . . . ?
C7 C13 C17 C12 172.12(16) . . . . ?
C7 C13 C17 C16 -10.3(2) . . . . ?
C7 C14 C8 C9 176.7(2) . . . . ?
C7 C14 C15 C16 9.6(2) . . . . ?
C7 C14 C15 C11 -174.94(17) . . . . ?
O2 P2 C7 C13 61.32(14) . . . . ?
O2 P2 C7 C14 -60.39(13) . . . . ?
O2 P2 C18 C23 11.12(17) . . . . ?
O2 P2 C18 C19 -168.46(14) . . . . ?
O2 P2 C24 C25A -2.5(4) . . . . ?
O2 P2 C24 C29A 180.0(4) . . . . ?
O2 P2 C24 C29B 143.5(4) . . . . ?
O2 P2 C24 C25B -32.9(4) . . . . ?
C18 P2 C7 C13 -176.52(11) . . . . ?
C18 P2 C7 C14 61.77(12) . . . . ?
C18 P2 C24 C25A -124.6(4) . . . . ?
C18 P2 C24 C29A 57.8(4) . . . . ?
C18 P2 C24 C29B 21.4(4) . . . . ?
C18 P2 C24 C25B -155.0(4) . . . . ?
C18 C23 C22 C21 0.7(4) . . . . ?
C21 C20 C19 C18 3.2(3) . . . . ?
C24 P2 C7 C13 -60.48(13) . . . . ?
C24 P2 C7 C14 177.81(11) . . . . ?
C24 P2 C18 C23 132.83(16) . . . . ?
C24 P2 C18 C19 -46.75(17) . . . . ?
C24 C29B C28B C27 2.4(7) . . . . ?
C13 C7 C14 C8 150.53(18) . . . . ?
C13 C7 C14 C15 -31.7(2) . . . . ?
C13 C17 C16 C1 173.4(12) . . . . ?
C13 C17 C16 C1B 173(3) . . . . ?
C13 C17 C16 C15 -13.3(2) . . . . ?
C14 C7 C13 C6 -151.68(18) . . . . ?
C14 C7 C13 C17 31.9(2) . . . . ?
C14 C8 C9 C10 -1.2(4) . . . . ?
C14 C15 C11 C10 -2.4(3) . . . . ?
C14 C15 C11 C3B 175.7(4) . . . . ?
C20 C21 C22 C23 -1.5(4) . . . . ?
C27 C26A C25A C24 2.0(7) . . . . ?
C27 C28A C29A C24 -4.4(6) . . . . ?
C27 C26B C25B C24 -4.1(8) . . . . ?
C23 C18 C19 C20 -3.9(3) . . . . ?
C19 C18 C23 C22 2.0(3) . . . . ?
C8 C14 C15 C16 -172.57(17) . . . . ?
C8 C14 C15 C11 2.9(3) . . . . ?
C8 C9 C10 C11 1.7(4) . . . . ?
C5 C4 C12 C3 178.9(3) . . . . ?
C5 C4 C12 C17 -0.4(4) . . . . ?
C22 C21 C20 C19 -0.4(3) . . . . ?
C6 C13 C17 C12 -4.4(3) . . . . ?
C6 C13 C17 C16 173.23(17) . . . . ?
C6 C5 C4 C12 -2.1(4) . . . . ?
C9 C10 C11 C15 0.1(4) . . . . ?
C9 C10 C11 C3B -177.4(5) . . . . ?
C26A C27 C28A C29A 3.6(6) . . . . ?
C28A C27 C26A C25A -2.3(6) . . . . ?
C25A C24 C29A C28A 4.0(6) . . . . ?
C4 C5 C6 C13 1.4(4) . . . . ?
C4 C12 C17 C13 3.6(3) . . . . ?
C4 C12 C17 C16 -174.02(19) . . . . ?
C10 C11 C3B C2B 178.4(7) . . . . ?
C29A C24 C25A C26A -2.8(6) . . . . ?
C1 C2 C3 C12 -3.5(13) . . . . ?
C1 C16 C15 C14 -173.5(13) . . . . ?
C1 C16 C15 C11 11.2(13) . . . . ?
C2 C1 C16 C17 5(3) . . . . ?
C2 C1 C16 C15 -167.5(14) . . . . ?
C2 C3 C12 C4 -179.6(3) . . . . ?
C2 C3 C12 C17 -0.3(4) . . . . ?
C3 C12 C17 C13 -175.8(2) . . . . ?
C3 C12 C17 C16 6.6(3) . . . . ?
C12 C17 C16 C1 -9.1(12) . . . . ?
C12 C17 C16 C1B -9(3) . . . . ?
C12 C17 C16 C15 164.23(17) . . . . ?
C17 C13 C6 C5 1.9(3) . . . . ?
C17 C16 C15 C14 13.7(2) . . . . ?
C17 C16 C15 C11 -161.63(18) . . . . ?
C26B C27 C28B C29B -3.2(7) . . . . ?
C29B C24 C25B C26B 3.3(7) . . . . ?
C25B C24 C29B C28B -2.4(6) . . . . ?
C28B C27 C26B C25B 3.9(7) . . . . ?
C1B C16 C15 C14 -172(3) . . . . ?
C1B C16 C15 C11 12(3) . . . . ?
C16 C1 C2 C3 1(3) . . . . ?
C16 C1B C2B C3B -1(7) . . . . ?
C16 C15 C11 C10 173.0(2) . . . . ?
C16 C15 C11 C3B -8.9(4) . . . . ?
C15 C14 C8 C9 -1.1(3) . . . . ?
C15 C11 C3B C2B 0.6(10) . . . . ?
C11 C3B C2B C1B 5(3) . . . . ?
C2B C1B C16 C17 167(4) . . . . ?
C2B C1B C16 C15 -7(7) . . . . ?

_olex2_exptl_crystal_mounting_method 'Mitigen and Fomblin'
_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 1.629
_oxdiff_exptl_absorpt_empirical_full_min 0.797
