# Supplementary Information (SI) for Materials Horizons.
# 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_baponh
_database_code_depnum_ccdc_archive 'CCDC 2357232'
loop_
_audit_author_name
_audit_author_address
'Andreas Beil'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2024-06-28 deposited with the CCDC.	2024-09-12 downloaded from the CCDC.
;
_audit_creation_date             2024-05-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H24 N O3 P'
_chemical_formula_sum            'C20 H24 N O3 P'
_chemical_formula_weight         357.37
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   12.3909(2)
_cell_length_b                   8.80650(10)
_cell_length_c                   17.3799(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.0230(10)
_cell_angle_gamma                90
_cell_volume                     1831.68(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4103
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.593
_cell_measurement_theta_min      2.872
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.948
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0617 before and 0.0528 after correction.
The Ratio of minimum to maximum transmission is 0.8896.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.318
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.222
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20378
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.274
_diffrn_reflns_theta_min         1.816
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'fixed chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3705
_reflns_number_total             4961
_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       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    OLEX2
_computing_publication_material  OLEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         4961
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.073
_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)+(0.0394P)²+0.5444P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1039
_refine_special_details          
;
Both hydrogen atoms at the 
nitrogen atom were found 
in the difference Fourier map 
and refined freely.
;
_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), C6(H6), C14(H14), C16(H16)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.36501(3) 0.28341(4) 0.26154(2) 0.01158(10) Uani 1 1 d . . . . .
O1 O 0.38017(9) 0.11639(11) 0.26914(6) 0.0149(2) Uani 1 1 d . . . . .
O2 O 0.38415(9) 0.54349(11) 0.32945(7) 0.0166(2) Uani 1 1 d . . . . .
O3 O 0.55949(9) 0.39891(12) 0.25563(7) 0.0205(3) Uani 1 1 d . . . . .
N1 N 0.23770(11) 0.33214(16) 0.21841(9) 0.0159(3) Uani 1 1 d . . . . .
H1A H 0.2115(15) 0.417(2) 0.2216(11) 0.022(5) Uiso 1 1 d . . . . .
H1B H 0.1945(16) 0.262(2) 0.1958(12) 0.027(5) Uiso 1 1 d . . . . .
C1 C 0.39412(12) 0.41065(16) 0.35048(9) 0.0127(3) Uani 1 1 d . . . . .
C2 C 0.40586(12) 0.35789(16) 0.43296(9) 0.0128(3) Uani 1 1 d . . . . .
C3 C 0.48729(12) 0.24942(16) 0.46805(9) 0.0136(3) Uani 1 1 d . . . . .
C4 C 0.49067(13) 0.19708(16) 0.54402(9) 0.0159(3) Uani 1 1 d . . . . .
H4 H 0.543715 0.124703 0.567391 0.019 Uiso 1 1 calc R U . . .
C5 C 0.41689(13) 0.24997(17) 0.58611(9) 0.0162(3) Uani 1 1 d . . . . .
C6 C 0.33898(13) 0.35941(17) 0.55061(10) 0.0172(3) Uani 1 1 d . . . . .
H6 H 0.290029 0.396369 0.578666 0.021 Uiso 1 1 calc R U . . .
C7 C 0.33167(12) 0.41549(16) 0.47479(9) 0.0142(3) Uani 1 1 d . . . . .
C8 C 0.57487(13) 0.19736(18) 0.42768(10) 0.0179(3) Uani 1 1 d . . . . .
H8A H 0.539903 0.140340 0.380761 0.027 Uiso 1 1 calc R U . . .
H8B H 0.628444 0.134429 0.463532 0.027 Uiso 1 1 calc R U . . .
H8C H 0.612015 0.284165 0.413045 0.027 Uiso 1 1 calc R U . . .
C9 C 0.42234(15) 0.19503(19) 0.66911(10) 0.0225(4) Uani 1 1 d . . . . .
H9A H 0.481019 0.121336 0.684888 0.034 Uiso 1 1 calc R U . . .
H9B H 0.352308 0.149404 0.669992 0.034 Uiso 1 1 calc R U . . .
H9C H 0.437177 0.279325 0.705353 0.034 Uiso 1 1 calc R U . . .
C10 C 0.24252(14) 0.53066(18) 0.43946(10) 0.0208(4) Uani 1 1 d . . . . .
H10A H 0.276726 0.627391 0.436095 0.031 Uiso 1 1 calc R U . . .
H10B H 0.191853 0.539409 0.472691 0.031 Uiso 1 1 calc R U . . .
H10C H 0.202248 0.498488 0.387120 0.031 Uiso 1 1 calc R U . . .
C11 C 0.47073(13) 0.36035(16) 0.21158(9) 0.0138(3) Uani 1 1 d . . . . .
C12 C 0.44925(12) 0.35177(16) 0.12291(9) 0.0142(3) Uani 1 1 d . . . . .
C13 C 0.37649(13) 0.45399(17) 0.07360(10) 0.0162(3) Uani 1 1 d . . . . .
C14 C 0.35730(13) 0.43794(18) -0.00852(10) 0.0186(3) Uani 1 1 d . . . . .
H14 H 0.309495 0.505855 -0.041757 0.022 Uiso 1 1 calc R U . . .
C15 C 0.40703(14) 0.32418(18) -0.04232(10) 0.0196(3) Uani 1 1 d . . . . .
C16 C 0.48147(14) 0.22695(17) 0.00826(10) 0.0186(3) Uani 1 1 d . . . . .
H16 H 0.517192 0.152187 -0.013825 0.022 Uiso 1 1 calc R U . . .
C17 C 0.50421(13) 0.23784(17) 0.09066(10) 0.0160(3) Uani 1 1 d . . . . .
C18 C 0.32330(14) 0.58441(18) 0.10656(10) 0.0215(4) Uani 1 1 d . . . . .
H18A H 0.243536 0.572922 0.091154 0.032 Uiso 1 1 calc R U . . .
H18B H 0.343291 0.678371 0.085863 0.032 Uiso 1 1 calc R U . . .
H18C H 0.349239 0.584899 0.163618 0.032 Uiso 1 1 calc R U . . .
C19 C 0.37932(17) 0.3052(2) -0.13153(11) 0.0296(4) Uani 1 1 d . . . . .
H19A H 0.439952 0.254704 -0.145875 0.044 Uiso 1 1 calc R U . . .
H19B H 0.367815 0.403200 -0.156531 0.044 Uiso 1 1 calc R U . . .
H19C H 0.312536 0.245665 -0.148985 0.044 Uiso 1 1 calc R U . . .
C20 C 0.58255(14) 0.12823(18) 0.14394(10) 0.0224(4) Uani 1 1 d . . . . .
H20A H 0.647426 0.181804 0.173775 0.034 Uiso 1 1 calc R U . . .
H20B H 0.604785 0.051271 0.112051 0.034 Uiso 1 1 calc R U . . .
H20C H 0.545400 0.081706 0.179983 0.034 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 1.4844(10) . ?
P1 N1 1.6191(14) . ?
P1 C1 1.8671(15) . ?
P1 C11 1.8758(15) . ?
O2 C1 1.2223(17) . ?
O3 C11 1.2142(18) . ?
N1 H1A 0.826(19) . ?
N1 H1B 0.84(2) . ?
C1 C2 1.478(2) . ?
C2 C3 1.408(2) . ?
C2 C7 1.406(2) . ?
C3 C4 1.389(2) . ?
C3 C8 1.508(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.391(2) . ?
C5 C6 1.390(2) . ?
C5 C9 1.506(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.388(2) . ?
C7 C10 1.508(2) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.496(2) . ?
C12 C13 1.399(2) . ?
C12 C17 1.408(2) . ?
C13 C14 1.392(2) . ?
C13 C18 1.509(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(2) . ?
C15 C16 1.392(2) . ?
C15 C19 1.508(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.389(2) . ?
C17 C20 1.505(2) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 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
O1 P1 N1 112.92(7) . . ?
O1 P1 C1 121.88(7) . . ?
O1 P1 C11 108.16(6) . . ?
N1 P1 C1 100.38(7) . . ?
N1 P1 C11 113.80(7) . . ?
C1 P1 C11 99.10(7) . . ?
P1 N1 H1A 124.2(13) . . ?
P1 N1 H1B 116.6(13) . . ?
H1A N1 H1B 118.7(18) . . ?
O2 C1 P1 110.12(11) . . ?
O2 C1 C2 124.60(13) . . ?
C2 C1 P1 124.31(10) . . ?
C3 C2 C1 120.85(13) . . ?
C7 C2 C1 118.35(13) . . ?
C7 C2 C3 120.78(14) . . ?
C2 C3 C8 121.72(14) . . ?
C4 C3 C2 118.59(13) . . ?
C4 C3 C8 119.56(13) . . ?
C3 C4 H4 119.1 . . ?
C3 C4 C5 121.80(14) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C9 121.57(14) . . ?
C6 C5 C4 118.31(14) . . ?
C6 C5 C9 120.09(14) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 C5 122.34(14) . . ?
C7 C6 H6 118.8 . . ?
C2 C7 C10 122.69(14) . . ?
C6 C7 C2 118.16(14) . . ?
C6 C7 C10 119.11(13) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O3 C11 P1 115.87(12) . . ?
O3 C11 C12 123.62(13) . . ?
C12 C11 P1 119.96(11) . . ?
C13 C12 C11 120.85(13) . . ?
C13 C12 C17 121.07(15) . . ?
C17 C12 C11 118.08(14) . . ?
C12 C13 C18 122.19(15) . . ?
C14 C13 C12 118.33(14) . . ?
C14 C13 C18 119.41(14) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 C13 122.14(15) . . ?
C15 C14 H14 118.9 . . ?
C14 C15 C16 118.19(15) . . ?
C14 C15 C19 120.58(16) . . ?
C16 C15 C19 121.23(15) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 C15 122.20(15) . . ?
C17 C16 H16 118.9 . . ?
C12 C17 C20 120.89(15) . . ?
C16 C17 C12 118.01(15) . . ?
C16 C17 C20 121.07(14) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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 C1 C2 C3 58.11(18) . . . . ?
P1 C1 C2 C7 -120.13(13) . . . . ?
P1 C11 C12 C13 77.85(16) . . . . ?
P1 C11 C12 C17 -102.06(14) . . . . ?
O1 P1 C1 O2 174.76(9) . . . . ?
O1 P1 C1 C2 -16.06(15) . . . . ?
O1 P1 C11 O3 -90.80(12) . . . . ?
O1 P1 C11 C12 80.96(12) . . . . ?
O2 C1 C2 C3 -134.24(15) . . . . ?
O2 C1 C2 C7 47.5(2) . . . . ?
O3 C11 C12 C13 -111.06(17) . . . . ?
O3 C11 C12 C17 69.03(19) . . . . ?
N1 P1 C1 O2 -59.78(12) . . . . ?
N1 P1 C1 C2 109.41(12) . . . . ?
N1 P1 C11 O3 142.85(11) . . . . ?
N1 P1 C11 C12 -45.38(13) . . . . ?
C1 P1 C11 O3 37.19(12) . . . . ?
C1 P1 C11 C12 -151.05(11) . . . . ?
C1 C2 C3 C4 -176.32(13) . . . . ?
C1 C2 C3 C8 7.9(2) . . . . ?
C1 C2 C7 C6 176.51(13) . . . . ?
C1 C2 C7 C10 -1.2(2) . . . . ?
C2 C3 C4 C5 -0.6(2) . . . . ?
C3 C2 C7 C6 -1.7(2) . . . . ?
C3 C2 C7 C10 -179.46(14) . . . . ?
C3 C4 C5 C6 -0.7(2) . . . . ?
C3 C4 C5 C9 -178.82(14) . . . . ?
C4 C5 C6 C7 0.9(2) . . . . ?
C5 C6 C7 C2 0.3(2) . . . . ?
C5 C6 C7 C10 178.15(15) . . . . ?
C7 C2 C3 C4 1.9(2) . . . . ?
C7 C2 C3 C8 -173.93(14) . . . . ?
C8 C3 C4 C5 175.27(14) . . . . ?
C9 C5 C6 C7 179.00(14) . . . . ?
C11 P1 C1 O2 56.63(11) . . . . ?
C11 P1 C1 C2 -134.18(12) . . . . ?
C11 C12 C13 C14 -178.23(13) . . . . ?
C11 C12 C13 C18 4.8(2) . . . . ?
C11 C12 C17 C16 178.00(13) . . . . ?
C11 C12 C17 C20 -0.2(2) . . . . ?
C12 C13 C14 C15 0.5(2) . . . . ?
C13 C12 C17 C16 -1.9(2) . . . . ?
C13 C12 C17 C20 179.91(14) . . . . ?
C13 C14 C15 C16 -2.3(2) . . . . ?
C13 C14 C15 C19 176.65(14) . . . . ?
C14 C15 C16 C17 2.0(2) . . . . ?
C15 C16 C17 C12 0.0(2) . . . . ?
C15 C16 C17 C20 178.18(14) . . . . ?
C17 C12 C13 C14 1.7(2) . . . . ?
C17 C12 C13 C18 -175.26(14) . . . . ?
C18 C13 C14 C15 177.50(14) . . . . ?
C19 C15 C16 C17 -176.90(14) . . . . ?

_olex2_exptl_crystal_mounting_method tip-mounted
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_bapocl
_database_code_depnum_ccdc_archive 'CCDC 2357233'
loop_
_audit_author_name
_audit_author_address
'Andreas Beil'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2024-06-28 deposited with the CCDC.	2024-09-12 downloaded from the CCDC.
;
_audit_creation_date             2024-05-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H22 Cl O3 P'
_chemical_formula_sum            'C20 H22 Cl O3 P'
_chemical_formula_weight         376.79
_chemical_absolute_configuration ?
_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 0.0033 0.0016 '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 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   16.2107(9)
_cell_length_b                   16.3358(9)
_cell_length_c                   7.1968(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1905.82(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      29.922
_cell_measurement_theta_min      2.792
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.889
_exptl_absorpt_coefficient_mu    0.300
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0689 before and 0.0590 after correction.
The Ratio of minimum to maximum transmission is 0.8841.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            60840
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.541
_diffrn_reflns_theta_min         2.494
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker Photon II area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'CPAD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'kappa-stage diffractometer'
_diffrn_measurement_device_type  
'Bruker D8 Venture Dual Source with Photon II detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'focusing graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.836
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.963
_reflns_number_gt                4983
_reflns_number_total             5725
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.18(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         5725
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      1.090
_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)+(0.0446P)²+0.6082P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0913
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.82(7)
 0.18(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C14(H14), C16(H16)
3.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
_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
Cl1 Cl 0.54080(4) 0.79279(4) 0.76533(9) 0.02741(14) Uani 1 1 d . . . . .
P1 P 0.52884(3) 0.73130(4) 0.52427(8) 0.01821(13) Uani 1 1 d . . . . .
O1 O 0.59039(11) 0.66672(10) 0.4928(3) 0.0241(4) Uani 1 1 d . . . . .
O2 O 0.49731(14) 0.79229(12) 0.1967(3) 0.0304(4) Uani 1 1 d . . . . .
O3 O 0.37013(11) 0.76120(11) 0.5267(4) 0.0329(4) Uani 1 1 d . . . . .
C1 C 0.53077(14) 0.81290(15) 0.3381(3) 0.0193(4) Uani 1 1 d . . . . .
C2 C 0.57445(15) 0.89253(14) 0.3690(3) 0.0188(4) Uani 1 1 d . . . . .
C3 C 0.65933(14) 0.89765(15) 0.3341(3) 0.0209(4) Uani 1 1 d . . . . .
C4 C 0.69875(15) 0.97179(15) 0.3665(3) 0.0229(5) Uani 1 1 d . . . . .
H4 H 0.756250 0.976074 0.342949 0.027 Uiso 1 1 calc R U . . .
C5 C 0.65636(16) 1.04006(15) 0.4325(3) 0.0231(5) Uani 1 1 d . . . . .
C6 C 0.57187(16) 1.03276(15) 0.4639(3) 0.0214(5) Uani 1 1 d . . . . .
H6 H 0.542211 1.079078 0.507609 0.026 Uiso 1 1 calc R U . . .
C7 C 0.52971(15) 0.96036(15) 0.4336(3) 0.0202(5) Uani 1 1 d . . . . .
C8 C 0.70621(15) 0.82525(15) 0.2569(4) 0.0278(5) Uani 1 1 d . . . . .
H8A H 0.688133 0.814596 0.129210 0.042 Uiso 1 1 calc R U . . .
H8B H 0.695449 0.776905 0.333798 0.042 Uiso 1 1 calc R U . . .
H8C H 0.765427 0.837299 0.257582 0.042 Uiso 1 1 calc R U . . .
C9 C 0.69963(18) 1.12017(16) 0.4650(4) 0.0316(6) Uani 1 1 d . . . . .
H9A H 0.759088 1.110597 0.476644 0.047 Uiso 1 1 calc R U . . .
H9B H 0.678823 1.145181 0.579589 0.047 Uiso 1 1 calc R U . . .
H9C H 0.689195 1.156957 0.360074 0.047 Uiso 1 1 calc R U . . .
C10 C 0.43771(15) 0.95594(16) 0.4645(3) 0.0237(5) Uani 1 1 d . . . . .
H10A H 0.418160 1.008037 0.515653 0.036 Uiso 1 1 calc R U . . .
H10B H 0.425262 0.911640 0.551908 0.036 Uiso 1 1 calc R U . . .
H10C H 0.409986 0.945274 0.345911 0.036 Uiso 1 1 calc R U . . .
C11 C 0.41534(14) 0.70301(14) 0.5237(4) 0.0209(4) Uani 1 1 d . . . . .
C12 C 0.38981(13) 0.61645(14) 0.5009(3) 0.0204(5) Uani 1 1 d . . . . .
C13 C 0.41022(15) 0.55824(16) 0.6365(3) 0.0227(5) Uani 1 1 d . . . . .
C14 C 0.38162(16) 0.47834(16) 0.6127(4) 0.0257(5) Uani 1 1 d . . . . .
H14 H 0.393475 0.438452 0.704929 0.031 Uiso 1 1 calc R U . . .
C15 C 0.33622(16) 0.45578(16) 0.4571(4) 0.0263(5) Uani 1 1 d . . . . .
C16 C 0.31850(15) 0.51465(17) 0.3242(4) 0.0263(5) Uani 1 1 d . . . . .
H16 H 0.288851 0.498888 0.216068 0.032 Uiso 1 1 calc R U . . .
C17 C 0.34246(14) 0.59563(16) 0.3433(4) 0.0233(5) Uani 1 1 d . . . . .
C18 C 0.45944(18) 0.57996(19) 0.8062(4) 0.0328(6) Uani 1 1 d . . . . .
H18A H 0.518075 0.582919 0.773718 0.049 Uiso 1 1 calc R U . . .
H18B H 0.451235 0.537999 0.901719 0.049 Uiso 1 1 calc R U . . .
H18C H 0.441134 0.633138 0.853830 0.049 Uiso 1 1 calc R U . . .
C19 C 0.3062(2) 0.36903(17) 0.4330(5) 0.0372(7) Uani 1 1 d . . . . .
H19A H 0.246525 0.366922 0.454579 0.056 Uiso 1 1 calc R U . . .
H19B H 0.334242 0.333352 0.522424 0.056 Uiso 1 1 calc R U . . .
H19C H 0.318255 0.350443 0.306448 0.056 Uiso 1 1 calc R U . . .
C20 C 0.31836(18) 0.65793(19) 0.1988(4) 0.0343(6) Uani 1 1 d . . . . .
H20A H 0.273966 0.692535 0.247542 0.051 Uiso 1 1 calc R U . . .
H20B H 0.299234 0.629750 0.086615 0.051 Uiso 1 1 calc R U . . .
H20C H 0.366217 0.692051 0.168376 0.051 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
Cl1 P1 2.0140(8) . ?
P1 O1 1.4697(17) . ?
P1 C1 1.890(2) . ?
P1 C11 1.897(2) . ?
O2 C1 1.202(3) . ?
O3 C11 1.201(3) . ?
C1 C2 1.498(3) . ?
C2 C3 1.401(3) . ?
C2 C7 1.403(3) . ?
C3 C4 1.389(4) . ?
C3 C8 1.512(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.393(4) . ?
C5 C6 1.393(4) . ?
C5 C9 1.503(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(3) . ?
C7 C10 1.510(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.482(3) . ?
C12 C13 1.402(3) . ?
C12 C17 1.411(3) . ?
C13 C14 1.396(4) . ?
C13 C18 1.501(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(4) . ?
C15 C16 1.387(4) . ?
C15 C19 1.509(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(4) . ?
C17 C20 1.506(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
O1 P1 Cl1 115.18(8) . . ?
O1 P1 C1 112.69(10) . . ?
O1 P1 C11 118.90(10) . . ?
C1 P1 Cl1 104.90(8) . . ?
C1 P1 C11 100.74(10) . . ?
C11 P1 Cl1 102.51(8) . . ?
O2 C1 P1 113.30(19) . . ?
O2 C1 C2 125.6(2) . . ?
C2 C1 P1 121.02(17) . . ?
C3 C2 C1 119.3(2) . . ?
C3 C2 C7 121.3(2) . . ?
C7 C2 C1 119.4(2) . . ?
C2 C3 C8 120.9(2) . . ?
C4 C3 C2 118.3(2) . . ?
C4 C3 C8 120.8(2) . . ?
C3 C4 H4 119.1 . . ?
C3 C4 C5 121.9(2) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C9 121.3(2) . . ?
C6 C5 C4 118.1(2) . . ?
C6 C5 C9 120.5(2) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 C5 122.2(2) . . ?
C7 C6 H6 118.9 . . ?
C2 C7 C10 121.4(2) . . ?
C6 C7 C2 118.2(2) . . ?
C6 C7 C10 120.4(2) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O3 C11 P1 113.52(18) . . ?
O3 C11 C12 125.9(2) . . ?
C12 C11 P1 120.22(16) . . ?
C13 C12 C11 120.3(2) . . ?
C13 C12 C17 121.6(2) . . ?
C17 C12 C11 118.1(2) . . ?
C12 C13 C18 122.1(2) . . ?
C14 C13 C12 118.1(2) . . ?
C14 C13 C18 119.8(2) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.5(2) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C19 120.8(3) . . ?
C16 C15 C14 118.8(2) . . ?
C16 C15 C19 120.4(3) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 C15 122.4(2) . . ?
C17 C16 H16 118.8 . . ?
C12 C17 C20 122.2(2) . . ?
C16 C17 C12 117.5(2) . . ?
C16 C17 C20 120.3(2) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
Cl1 P1 C1 O2 -156.07(18) . . . . ?
Cl1 P1 C1 C2 26.8(2) . . . . ?
Cl1 P1 C11 O3 60.7(2) . . . . ?
Cl1 P1 C11 C12 -125.42(19) . . . . ?
P1 C1 C2 C3 84.9(2) . . . . ?
P1 C1 C2 C7 -94.7(2) . . . . ?
P1 C11 C12 C13 64.7(3) . . . . ?
P1 C11 C12 C17 -117.4(2) . . . . ?
O1 P1 C1 O2 77.9(2) . . . . ?
O1 P1 C1 C2 -99.2(2) . . . . ?
O1 P1 C11 O3 -171.0(2) . . . . ?
O1 P1 C11 C12 2.9(2) . . . . ?
O2 C1 C2 C3 -91.9(3) . . . . ?
O2 C1 C2 C7 88.6(3) . . . . ?
O3 C11 C12 C13 -122.2(3) . . . . ?
O3 C11 C12 C17 55.7(4) . . . . ?
C1 P1 C11 O3 -47.4(2) . . . . ?
C1 P1 C11 C12 126.5(2) . . . . ?
C1 C2 C3 C4 -179.0(2) . . . . ?
C1 C2 C3 C8 3.1(3) . . . . ?
C1 C2 C7 C6 178.9(2) . . . . ?
C1 C2 C7 C10 -2.8(3) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C3 C2 C7 C6 -0.6(3) . . . . ?
C3 C2 C7 C10 177.7(2) . . . . ?
C3 C4 C5 C6 -0.8(4) . . . . ?
C3 C4 C5 C9 -179.3(2) . . . . ?
C4 C5 C6 C7 0.7(4) . . . . ?
C5 C6 C7 C2 0.0(4) . . . . ?
C5 C6 C7 C10 -178.3(2) . . . . ?
C7 C2 C3 C4 0.5(3) . . . . ?
C7 C2 C3 C8 -177.4(2) . . . . ?
C8 C3 C4 C5 178.1(2) . . . . ?
C9 C5 C6 C7 179.3(2) . . . . ?
C11 P1 C1 O2 -49.9(2) . . . . ?
C11 P1 C1 C2 133.01(19) . . . . ?
C11 C12 C13 C14 177.2(2) . . . . ?
C11 C12 C13 C18 -1.2(4) . . . . ?
C11 C12 C17 C16 -179.6(2) . . . . ?
C11 C12 C17 C20 0.7(3) . . . . ?
C12 C13 C14 C15 1.8(4) . . . . ?
C13 C12 C17 C16 -1.7(3) . . . . ?
C13 C12 C17 C20 178.5(2) . . . . ?
C13 C14 C15 C16 -0.7(4) . . . . ?
C13 C14 C15 C19 179.7(2) . . . . ?
C14 C15 C16 C17 -1.8(4) . . . . ?
C15 C16 C17 C12 3.0(4) . . . . ?
C15 C16 C17 C20 -177.3(2) . . . . ?
C17 C12 C13 C14 -0.6(4) . . . . ?
C17 C12 C13 C18 -179.0(2) . . . . ?
C18 C13 C14 C15 -179.7(2) . . . . ?
C19 C15 C16 C17 177.8(2) . . . . ?

_olex2_exptl_crystal_mounting_method tip-mounted
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.82(7)
2 0.18(7)

