# Supplementary Information (SI) for Chemical Science.
# 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. 
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data_cu_cns_xb_0804_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2526188'
loop_
_audit_author_name
_audit_author_address
'Charlotte Stindt'
;University of Groningen
Netherlands
;
_audit_update_record             
;
2026-01-27 deposited with the CCDC.	2026-02-12 downloaded from the CCDC.
;
_audit_creation_date             2026-01-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2025/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H40 N O4 P'
_chemical_formula_sum            'C44 H40 N O4 P'
_chemical_formula_weight         677.74
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           78
_space_group_name_H-M_alt        'P 43'
_space_group_name_Hall           'P 4cw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z+3/4'
'-x, -y, z+1/2'
'y, -x, z+1/4'

_cell_length_a                   12.7645(3)
_cell_length_b                   12.7645(3)
_cell_length_c                   25.9354(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4225.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.27
_cell_measurement_theta_min      3.46
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.698
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1543 before and 0.1199 after correction.
The Ratio of minimum to maximum transmission is 0.8106.
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    1.065
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.443
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.053
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1166
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            154703
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.243
_diffrn_reflns_theta_min         3.462
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.950
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                7116
_reflns_number_total             7740
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2025/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 
;
 Flack x determined using 3230 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.084(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         7740
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0547
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1001P)²+0.7187P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1462
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C31(H31), C21(H21)
2.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B)
2.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C19(H19), C40(H40), C2(H2), C13(H13), C33(H33), C18(H18), C16(H16),
 C8(H8), C17(H17), C29(H29), C34(H34), C25(H25), C44(H44), C38(H38), C3(H3),
 C26(H26), C5(H5), C37(H37), C41(H41), C42(H42), C6(H6), C43(H43), C7(H7),
 C28(H28), C27(H27)
2.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C36(H36A,H36B,H36C)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.40105(7) 0.22872(7) 0.38962(4) 0.0277(2) Uani 1 1 d . . . . .
O1 O 0.2718(2) 0.4584(2) 0.50628(10) 0.0336(6) Uani 1 1 d . . . . .
H1 H 0.268393 0.477377 0.537246 0.050 Uiso 1 1 calc R U . . .
O3 O 0.4887(2) 0.2641(2) 0.35646(10) 0.0299(6) Uani 1 1 d . . . . .
O2 O 0.2920(2) 0.28379(19) 0.37351(10) 0.0284(5) Uani 1 1 d . . . . .
O4 O 0.6545(3) 0.4839(3) 0.65167(13) 0.0502(8) Uani 1 1 d . . . . .
N1 N 0.3769(3) 0.1037(2) 0.38419(12) 0.0305(7) Uani 1 1 d . . . . .
C10 C 0.1572(3) 0.3900(3) 0.44276(14) 0.0277(7) Uani 1 1 d . . . . .
C1 C 0.1858(3) 0.3994(3) 0.49436(14) 0.0282(8) Uani 1 1 d . . . . .
C11 C 0.2171(3) 0.4462(3) 0.40211(14) 0.0276(7) Uani 1 1 d . . . . .
C14 C 0.3255(3) 0.5478(3) 0.32112(15) 0.0322(8) Uani 1 1 d . . . . .
H14 H 0.361370 0.581319 0.293601 0.039 Uiso 1 1 calc R U . . .
C15 C 0.2632(3) 0.6080(3) 0.35497(15) 0.0304(8) Uani 1 1 d . . . . .
C39 C 0.5665(3) 0.1361(3) 0.48171(16) 0.0330(8) Uani 1 1 d . . . . .
C20 C 0.2081(3) 0.5567(3) 0.39543(14) 0.0277(7) Uani 1 1 d . . . . .
C19 C 0.1440(3) 0.6178(3) 0.42847(16) 0.0339(8) Uani 1 1 d . . . . .
H19 H 0.106254 0.584752 0.455532 0.041 Uiso 1 1 calc R U . . .
C12 C 0.2819(3) 0.3925(3) 0.36827(15) 0.0277(7) Uani 1 1 d . . . . .
C40 C 0.5379(4) 0.0817(3) 0.52648(16) 0.0399(10) Uani 1 1 d . . . . .
H40 H 0.499387 0.116708 0.552654 0.048 Uiso 1 1 calc R U . . .
C2 C 0.1281(3) 0.3486(3) 0.53325(16) 0.0366(9) Uani 1 1 d . . . . .
H2 H 0.150268 0.353350 0.568147 0.044 Uiso 1 1 calc R U . . .
C13 C 0.3348(3) 0.4418(3) 0.32745(14) 0.0294(8) Uani 1 1 d . . . . .
H13 H 0.376626 0.401867 0.304401 0.035 Uiso 1 1 calc R U . . .
C31 C 0.5361(3) 0.2503(3) 0.47387(15) 0.0324(8) Uani 1 1 d . . . . .
H31 H 0.581246 0.277852 0.445440 0.039 Uiso 1 1 calc R U . . .
C33 C 0.4864(3) 0.3424(3) 0.55848(16) 0.0352(9) Uani 1 1 d . . . . .
H33 H 0.415403 0.322409 0.553594 0.042 Uiso 1 1 calc R U . . .
C18 C 0.1359(4) 0.7235(3) 0.42182(17) 0.0404(10) Uani 1 1 d . . . . .
H18 H 0.091304 0.763075 0.443765 0.048 Uiso 1 1 calc R U . . .
C16 C 0.2544(3) 0.7180(3) 0.34989(16) 0.0341(8) Uani 1 1 d . . . . .
H16 H 0.291833 0.752732 0.323230 0.041 Uiso 1 1 calc R U . . .
C8 C 0.0294(3) 0.3224(4) 0.37838(16) 0.0388(9) Uani 1 1 d . . . . .
H8 H 0.066716 0.355879 0.351326 0.047 Uiso 1 1 calc R U . . .
C35 C 0.6169(4) 0.4278(3) 0.60978(17) 0.0396(9) Uani 1 1 d . . . . .
C4 C 0.0057(3) 0.2830(3) 0.46971(16) 0.0379(9) Uani 1 1 d . . . . .
C32 C 0.5607(3) 0.3146(3) 0.52127(15) 0.0315(8) Uani 1 1 d . . . . .
C21 C 0.3914(3) 0.0515(3) 0.33317(15) 0.0326(8) Uani 1 1 d . . . . .
H21 H 0.434706 0.099835 0.311582 0.039 Uiso 1 1 calc R U . . .
C17 C 0.1934(4) 0.7751(3) 0.38245(18) 0.0416(10) Uani 1 1 d . . . . .
H17 H 0.189270 0.849003 0.378849 0.050 Uiso 1 1 calc R U . . .
C29 C 0.3522(4) -0.0292(3) 0.45131(17) 0.0436(10) Uani 1 1 d . . . . .
H29 H 0.422786 -0.050719 0.446438 0.052 Uiso 1 1 calc R U . . .
C24 C 0.3099(3) 0.0523(3) 0.42139(15) 0.0342(9) Uani 1 1 d . . . . .
C34 C 0.5139(4) 0.3990(3) 0.60279(17) 0.0378(9) Uani 1 1 d . . . . .
H34 H 0.462282 0.417200 0.627617 0.045 Uiso 1 1 calc R U . . .
C30 C 0.4204(3) 0.2623(3) 0.45565(15) 0.0329(8) Uani 1 1 d . . . . .
H30A H 0.398087 0.335804 0.461027 0.040 Uiso 1 1 calc R U . . .
H30B H 0.375177 0.217164 0.477279 0.040 Uiso 1 1 calc R U . . .
C9 C 0.0660(3) 0.3321(3) 0.43005(15) 0.0324(8) Uani 1 1 d . . . . .
C22 C 0.2882(4) 0.0375(4) 0.30559(17) 0.0404(10) Uani 1 1 d . . . . .
H22A H 0.241550 -0.006023 0.326601 0.061 Uiso 1 1 calc R U . . .
H22B H 0.300226 0.003375 0.272268 0.061 Uiso 1 1 calc R U . . .
H22C H 0.255755 0.106187 0.299981 0.061 Uiso 1 1 calc R U . . .
C23 C 0.4521(4) -0.0503(3) 0.33772(18) 0.0437(10) Uani 1 1 d . . . . .
H23A H 0.520696 -0.036454 0.353268 0.066 Uiso 1 1 calc R U . . .
H23B H 0.461778 -0.080787 0.303363 0.066 Uiso 1 1 calc R U . . .
H23C H 0.413057 -0.099492 0.359468 0.066 Uiso 1 1 calc R U . . .
C25 C 0.2060(4) 0.0818(3) 0.42772(18) 0.0443(11) Uani 1 1 d . . . . .
H25 H 0.177065 0.135699 0.406888 0.053 Uiso 1 1 calc R U . . .
C44 C 0.6226(4) 0.0827(3) 0.44464(18) 0.0411(10) Uani 1 1 d . . . . .
H44 H 0.640604 0.117476 0.413497 0.049 Uiso 1 1 calc R U . . .
C38 C 0.6655(3) 0.3464(4) 0.52945(19) 0.0435(10) Uani 1 1 d . . . . .
H38 H 0.717600 0.329741 0.504586 0.052 Uiso 1 1 calc R U . . .
C3 C 0.0403(4) 0.2925(3) 0.52096(18) 0.0410(10) Uani 1 1 d . . . . .
H3 H 0.001797 0.259186 0.547672 0.049 Uiso 1 1 calc R U . . .
C36 C 0.5781(4) 0.5196(4) 0.68792(18) 0.0503(12) Uani 1 1 d . . . . .
H36A H 0.521327 0.555376 0.669545 0.075 Uiso 1 1 calc R U . . .
H36B H 0.610994 0.568417 0.712191 0.075 Uiso 1 1 calc R U . . .
H36C H 0.549611 0.459633 0.706871 0.075 Uiso 1 1 calc R U . . .
C26 C 0.1438(4) 0.0318(4) 0.4649(2) 0.0551(13) Uani 1 1 d . . . . .
H26 H 0.072556 0.051371 0.469309 0.066 Uiso 1 1 calc R U . . .
C5 C -0.0844(4) 0.2257(4) 0.4570(2) 0.0469(11) Uani 1 1 d . . . . .
H5 H -0.123276 0.191835 0.483449 0.056 Uiso 1 1 calc R U . . .
C37 C 0.6929(4) 0.4015(4) 0.5733(2) 0.0462(10) Uani 1 1 d . . . . .
H37 H 0.763762 0.421587 0.578577 0.055 Uiso 1 1 calc R U . . .
C41 C 0.5649(4) -0.0221(4) 0.53310(19) 0.0521(12) Uani 1 1 d . . . . .
H41 H 0.542451 -0.058835 0.562993 0.063 Uiso 1 1 calc R U . . .
C42 C 0.6254(5) -0.0734(4) 0.4958(2) 0.0578(14) Uani 1 1 d . . . . .
H42 H 0.646535 -0.143976 0.501064 0.069 Uiso 1 1 calc R U . . .
C6 C -0.1169(4) 0.2183(5) 0.4067(2) 0.0561(13) Uani 1 1 d . . . . .
H6 H -0.179059 0.180879 0.398535 0.067 Uiso 1 1 calc R U . . .
C43 C 0.6538(4) -0.0223(4) 0.4518(2) 0.0539(13) Uani 1 1 d . . . . .
H43 H 0.694318 -0.056962 0.426275 0.065 Uiso 1 1 calc R U . . .
C7 C -0.0578(4) 0.2663(4) 0.3671(2) 0.0508(12) Uani 1 1 d . . . . .
H7 H -0.079439 0.259164 0.332240 0.061 Uiso 1 1 calc R U . . .
C28 C 0.2895(5) -0.0782(4) 0.4883(2) 0.0570(14) Uani 1 1 d . . . . .
H28 H 0.317373 -0.133433 0.508627 0.068 Uiso 1 1 calc R U . . .
C27 C 0.1874(5) -0.0467(4) 0.4953(2) 0.0582(15) Uani 1 1 d . . . . .
H27 H 0.146130 -0.079096 0.521265 0.070 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 O3 1.482(3) . ?
P1 O2 1.614(3) . ?
P1 N1 1.632(3) . ?
P1 C30 1.783(4) . ?
O1 H1 0.8400 . ?
O1 C1 1.367(5) . ?
O2 C12 1.400(4) . ?
O4 C35 1.386(5) . ?
O4 C36 1.429(6) . ?
N1 C21 1.493(5) . ?
N1 C24 1.445(5) . ?
C10 C1 1.393(5) . ?
C10 C11 1.487(5) . ?
C10 C9 1.417(5) . ?
C1 C2 1.406(5) . ?
C11 C20 1.425(5) . ?
C11 C12 1.388(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.411(5) . ?
C14 C13 1.368(6) . ?
C15 C20 1.424(5) . ?
C15 C16 1.415(5) . ?
C39 C40 1.402(6) . ?
C39 C31 1.522(5) . ?
C39 C44 1.379(6) . ?
C20 C19 1.419(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.365(6) . ?
C12 C13 1.404(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.380(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.368(6) . ?
C13 H13 0.9500 . ?
C31 H31 1.0000 . ?
C31 C32 1.512(6) . ?
C31 C30 1.558(5) . ?
C33 H33 0.9500 . ?
C33 C32 1.399(6) . ?
C33 C34 1.402(6) . ?
C18 H18 0.9500 . ?
C18 C17 1.419(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.360(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.425(6) . ?
C8 C7 1.355(6) . ?
C35 C34 1.377(6) . ?
C35 C37 1.397(7) . ?
C4 C9 1.429(5) . ?
C4 C3 1.406(7) . ?
C4 C5 1.403(6) . ?
C32 C38 1.414(6) . ?
C21 H21 1.0000 . ?
C21 C22 1.510(6) . ?
C21 C23 1.518(6) . ?
C17 H17 0.9500 . ?
C29 H29 0.9500 . ?
C29 C24 1.406(6) . ?
C29 C28 1.398(7) . ?
C24 C25 1.388(7) . ?
C34 H34 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C26 1.403(6) . ?
C44 H44 0.9500 . ?
C44 C43 1.410(6) . ?
C38 H38 0.9500 . ?
C38 C37 1.381(7) . ?
C3 H3 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C27 1.391(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.372(8) . ?
C37 H37 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.401(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.363(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.415(7) . ?
C43 H43 0.9500 . ?
C7 H7 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.375(9) . ?
C27 H27 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
O3 P1 O2 111.60(15) . . ?
O3 P1 N1 113.01(16) . . ?
O3 P1 C30 112.32(17) . . ?
O2 P1 N1 103.91(16) . . ?
O2 P1 C30 105.27(16) . . ?
N1 P1 C30 110.15(18) . . ?
C1 O1 H1 109.5 . . ?
C12 O2 P1 122.4(2) . . ?
C35 O4 C36 116.4(4) . . ?
C21 N1 P1 119.3(3) . . ?
C24 N1 P1 119.8(3) . . ?
C24 N1 C21 117.6(3) . . ?
C1 C10 C11 120.3(3) . . ?
C1 C10 C9 118.9(3) . . ?
C9 C10 C11 120.6(3) . . ?
O1 C1 C10 118.4(3) . . ?
O1 C1 C2 120.8(3) . . ?
C10 C1 C2 120.8(3) . . ?
C20 C11 C10 121.5(3) . . ?
C12 C11 C10 121.1(3) . . ?
C12 C11 C20 117.4(3) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.9(4) . . ?
C14 C15 C20 119.1(3) . . ?
C14 C15 C16 121.8(4) . . ?
C16 C15 C20 119.1(3) . . ?
C40 C39 C31 121.3(4) . . ?
C44 C39 C40 117.8(4) . . ?
C44 C39 C31 120.8(4) . . ?
C15 C20 C11 120.4(3) . . ?
C19 C20 C11 121.2(3) . . ?
C19 C20 C15 118.5(3) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 C20 120.8(4) . . ?
C18 C19 H19 119.6 . . ?
O2 C12 C13 118.3(3) . . ?
C11 C12 O2 118.9(3) . . ?
C11 C12 C13 122.8(3) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 121.0(4) . . ?
C41 C40 H40 119.5 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(4) . . ?
C3 C2 H2 119.9 . . ?
C14 C13 C12 119.5(3) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C39 C31 H31 106.8 . . ?
C39 C31 C30 112.1(3) . . ?
C32 C31 C39 111.0(3) . . ?
C32 C31 H31 106.8 . . ?
C32 C31 C30 113.0(3) . . ?
C30 C31 H31 106.8 . . ?
C32 C33 H33 119.1 . . ?
C32 C33 C34 121.7(4) . . ?
C34 C33 H33 119.1 . . ?
C19 C18 H18 119.7 . . ?
C19 C18 C17 120.7(4) . . ?
C17 C18 H18 119.7 . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.3(4) . . ?
C17 C16 H16 119.4 . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.2(4) . . ?
O4 C35 C37 114.5(4) . . ?
C34 C35 O4 124.8(4) . . ?
C34 C35 C37 120.6(4) . . ?
C3 C4 C9 118.3(4) . . ?
C5 C4 C9 120.1(4) . . ?
C5 C4 C3 121.6(4) . . ?
C33 C32 C31 123.9(4) . . ?
C33 C32 C38 117.7(4) . . ?
C38 C32 C31 118.4(4) . . ?
N1 C21 H21 106.8 . . ?
N1 C21 C22 111.3(3) . . ?
N1 C21 C23 112.1(3) . . ?
C22 C21 H21 106.8 . . ?
C22 C21 C23 112.4(4) . . ?
C23 C21 H21 106.8 . . ?
C18 C17 H17 120.2 . . ?
C16 C17 C18 119.7(4) . . ?
C16 C17 H17 120.2 . . ?
C24 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C28 C29 C24 119.3(5) . . ?
C29 C24 N1 118.5(4) . . ?
C25 C24 N1 121.4(4) . . ?
C25 C24 C29 120.1(4) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 C33 119.0(4) . . ?
C35 C34 H34 120.5 . . ?
P1 C30 H30A 108.9 . . ?
P1 C30 H30B 108.9 . . ?
C31 C30 P1 113.5(3) . . ?
C31 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C10 C9 C8 122.3(3) . . ?
C10 C9 C4 120.2(4) . . ?
C8 C9 C4 117.5(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 119.9(5) . . ?
C26 C25 H25 120.0 . . ?
C39 C44 H44 119.2 . . ?
C39 C44 C43 121.6(4) . . ?
C43 C44 H44 119.2 . . ?
C32 C38 H38 119.7 . . ?
C37 C38 C32 120.6(4) . . ?
C37 C38 H38 119.7 . . ?
C2 C3 C4 121.5(4) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
O4 C36 H36A 109.5 . . ?
O4 C36 H36B 109.5 . . ?
O4 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.4(5) . . ?
C27 C26 H26 120.3 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.5(4) . . ?
C6 C5 H5 119.8 . . ?
C35 C37 H37 119.8 . . ?
C38 C37 C35 120.3(4) . . ?
C38 C37 H37 119.8 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.0(5) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0(5) . . ?
C43 C42 H42 120.0 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0(4) . . ?
C7 C6 H6 120.0 . . ?
C44 C43 H43 120.3 . . ?
C42 C43 C44 119.4(4) . . ?
C42 C43 H43 120.3 . . ?
C8 C7 C6 120.7(5) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C29 C28 H28 119.9 . . ?
C27 C28 C29 120.2(5) . . ?
C27 C28 H28 119.9 . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.0(4) . . ?
C28 C27 H27 119.5 . . ?

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 O2 C12 C11 -114.5(3) . . . . ?
P1 O2 C12 C13 68.1(4) . . . . ?
P1 N1 C21 C22 -100.2(4) . . . . ?
P1 N1 C21 C23 132.9(3) . . . . ?
P1 N1 C24 C29 -118.7(4) . . . . ?
P1 N1 C24 C25 61.5(5) . . . . ?
O1 C1 C2 C3 178.0(4) . . . . ?
O3 P1 O2 C12 -51.7(3) . . . . ?
O3 P1 N1 C21 -34.2(3) . . . . ?
O3 P1 N1 C24 166.8(3) . . . . ?
O3 P1 C30 C31 -38.8(3) . . . . ?
O2 P1 N1 C21 86.9(3) . . . . ?
O2 P1 N1 C24 -72.1(3) . . . . ?
O2 P1 C30 C31 -160.4(3) . . . . ?
O2 C12 C13 C14 179.4(3) . . . . ?
O4 C35 C34 C33 179.9(4) . . . . ?
O4 C35 C37 C38 -179.5(4) . . . . ?
N1 P1 O2 C12 -173.8(3) . . . . ?
N1 P1 C30 C31 88.1(3) . . . . ?
N1 C24 C25 C26 -178.7(4) . . . . ?
C10 C1 C2 C3 -2.7(6) . . . . ?
C10 C11 C20 C15 -177.6(3) . . . . ?
C10 C11 C20 C19 2.0(6) . . . . ?
C10 C11 C12 O2 -1.2(5) . . . . ?
C10 C11 C12 C13 176.0(3) . . . . ?
C1 C10 C11 C20 -73.3(5) . . . . ?
C1 C10 C11 C12 108.4(4) . . . . ?
C1 C10 C9 C8 177.4(4) . . . . ?
C1 C10 C9 C4 -1.0(6) . . . . ?
C1 C2 C3 C4 0.6(7) . . . . ?
C11 C10 C1 O1 -2.2(5) . . . . ?
C11 C10 C1 C2 178.4(4) . . . . ?
C11 C10 C9 C8 1.8(6) . . . . ?
C11 C10 C9 C4 -176.6(4) . . . . ?
C11 C20 C19 C18 180.0(4) . . . . ?
C11 C12 C13 C14 2.1(6) . . . . ?
C14 C15 C20 C11 1.0(5) . . . . ?
C14 C15 C20 C19 -178.6(4) . . . . ?
C14 C15 C16 C17 179.4(4) . . . . ?
C15 C14 C13 C12 -0.2(6) . . . . ?
C15 C20 C19 C18 -0.4(6) . . . . ?
C15 C16 C17 C18 -1.1(7) . . . . ?
C39 C40 C41 C42 2.6(8) . . . . ?
C39 C31 C32 C33 -99.2(4) . . . . ?
C39 C31 C32 C38 79.0(5) . . . . ?
C39 C31 C30 P1 -75.2(4) . . . . ?
C39 C44 C43 C42 2.0(8) . . . . ?
C20 C11 C12 O2 -179.6(3) . . . . ?
C20 C11 C12 C13 -2.3(5) . . . . ?
C20 C15 C16 C17 -0.8(6) . . . . ?
C20 C19 C18 C17 -1.5(7) . . . . ?
C19 C18 C17 C16 2.3(7) . . . . ?
C12 C11 C20 C15 0.7(5) . . . . ?
C12 C11 C20 C19 -179.6(4) . . . . ?
C40 C39 C31 C32 47.8(5) . . . . ?
C40 C39 C31 C30 -79.7(5) . . . . ?
C40 C39 C44 C43 -2.2(7) . . . . ?
C40 C41 C42 C43 -2.8(9) . . . . ?
C13 C14 C15 C20 -1.3(6) . . . . ?
C13 C14 C15 C16 178.5(4) . . . . ?
C31 C39 C40 C41 179.4(4) . . . . ?
C31 C39 C44 C43 178.3(4) . . . . ?
C31 C32 C38 C37 -177.3(4) . . . . ?
C33 C32 C38 C37 1.0(6) . . . . ?
C16 C15 C20 C11 -178.8(4) . . . . ?
C16 C15 C20 C19 1.6(5) . . . . ?
C4 C5 C6 C7 1.7(8) . . . . ?
C32 C31 C30 P1 158.4(3) . . . . ?
C32 C33 C34 C35 0.0(6) . . . . ?
C32 C38 C37 C35 -0.9(7) . . . . ?
C21 N1 C24 C29 81.9(5) . . . . ?
C21 N1 C24 C25 -97.8(5) . . . . ?
C29 C24 C25 C26 1.6(7) . . . . ?
C29 C28 C27 C26 2.0(8) . . . . ?
C24 N1 C21 C22 59.3(4) . . . . ?
C24 N1 C21 C23 -67.6(5) . . . . ?
C24 C29 C28 C27 -0.1(7) . . . . ?
C24 C25 C26 C27 0.3(7) . . . . ?
C34 C33 C32 C31 177.6(4) . . . . ?
C34 C33 C32 C38 -0.6(6) . . . . ?
C34 C35 C37 C38 0.3(7) . . . . ?
C30 P1 O2 C12 70.4(3) . . . . ?
C30 P1 N1 C21 -160.8(3) . . . . ?
C30 P1 N1 C24 40.2(4) . . . . ?
C30 C31 C32 C33 27.8(5) . . . . ?
C30 C31 C32 C38 -154.0(4) . . . . ?
C9 C10 C1 O1 -177.8(3) . . . . ?
C9 C10 C1 C2 2.8(6) . . . . ?
C9 C10 C11 C20 102.2(4) . . . . ?
C9 C10 C11 C12 -76.0(5) . . . . ?
C9 C8 C7 C6 2.0(8) . . . . ?
C9 C4 C3 C2 1.2(7) . . . . ?
C9 C4 C5 C6 -1.5(7) . . . . ?
C25 C26 C27 C28 -2.1(8) . . . . ?
C44 C39 C40 C41 -0.2(7) . . . . ?
C44 C39 C31 C32 -132.7(4) . . . . ?
C44 C39 C31 C30 99.9(5) . . . . ?
C3 C4 C9 C10 -1.0(6) . . . . ?
C3 C4 C9 C8 -179.5(4) . . . . ?
C3 C4 C5 C6 179.6(5) . . . . ?
C36 O4 C35 C34 -4.5(6) . . . . ?
C36 O4 C35 C37 175.2(4) . . . . ?
C5 C4 C9 C10 -180.0(4) . . . . ?
C5 C4 C9 C8 1.6(6) . . . . ?
C5 C4 C3 C2 -179.9(4) . . . . ?
C5 C6 C7 C8 -1.9(9) . . . . ?
C37 C35 C34 C33 0.2(6) . . . . ?
C41 C42 C43 C44 0.5(9) . . . . ?
C7 C8 C9 C10 179.7(4) . . . . ?
C7 C8 C9 C4 -1.8(7) . . . . ?
C28 C29 C24 N1 178.6(4) . . . . ?
C28 C29 C24 C25 -1.7(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.223 941.4 250.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
