# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_liuwenbo-zhx-2-322-20221021-rt
_database_code_depnum_ccdc_archive 'CCDC 2246876'
loop_
_audit_author_name
_audit_author_address
'Haixiang Zeng'
;Wuhan university
China
;
_audit_update_record             
;
2023-03-07 deposited with the CCDC.	2023-06-19 downloaded from the CCDC.
;
_audit_creation_date             2022-10-30
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H24 N O5 P'
_chemical_formula_sum            'C29 H24 N O5 P'
_chemical_formula_weight         497.46
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N P'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.5892(2)
_cell_length_b                   11.5377(2)
_cell_length_c                   23.4103(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2590.05(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11483
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.7250
_cell_measurement_theta_min      3.8060
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.951
_exptl_absorpt_coefficient_mu    1.266
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            53502
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.683
_diffrn_reflns_theta_min         3.776
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  39.00   0.50    0.50    --    5.00 -57.00 120.00  126
  2  ω    -34.00  10.00   0.50    0.50    --    5.00  38.00 -90.00   88
  3  ω    -79.00 -37.00   0.50    0.50    --    5.00 -57.00 120.00   84
  4  ω   -136.00 -95.00   0.50    0.50    --  -47.40 -75.00  30.00   82
  5  ω    -73.00 -14.00   0.50    0.50    --  -47.40 -75.00  30.00  118
  6  ω    -77.00  38.00   0.50    0.50    --  -47.40  75.00 -60.00  230
  7  ω    -75.00  -9.00   0.50    0.50    --  -47.40 -75.00-120.00  132
  8  ω    -58.00  -8.00   0.50    0.50    --  -47.40 -75.00 -60.00  100
  9  ω    -75.00  -9.00   0.50    0.50    --  -47.40 -75.00  90.00  132
 10  ω   -137.00 -82.00   0.50    0.50    --  -47.40 -75.00  90.00  110
 11  ω    -63.00  -8.00   0.50    0.50    --  -47.40 -75.00 150.00  110
 12  ω   -114.00 -88.00   0.50    0.50    --  -47.40 -75.00 150.00   52
 13  ω   -134.00 -63.00   0.50    0.50    --  -47.40 -75.00 -60.00  142
 14  ω   -137.00 -89.00   0.50    0.50    --  -47.40 -75.00-120.00   96
 15  ω   -136.00 -68.00   0.50    0.50    --  -96.70  75.00 -60.00  136
 16  ω   -183.00 -57.00   0.50    0.50    --  -96.70 -75.00  60.00  252
 17  ω   -145.00 -94.00   0.50    0.50    --  -96.70 -73.00 142.36  102
 18  ω   -186.00 -59.00   0.50    0.50    --  -96.70 -70.00 102.79  254
 19  ω   -162.00-136.00   0.50    0.50    --  -96.70 -75.00 -60.00   52
 20  ω   -181.00 -58.00   0.50    0.50    --  -96.70 -73.00  77.57  246
 21  ω   -171.00-145.00   0.50    0.50    --  -96.70 -71.00 124.70   52
 22  ω   -127.00 -75.00   0.50    0.50    --  -96.70  75.00-120.00  104
 23  ω   -157.00 -57.00   0.50    0.50    --  -96.70 -74.00-105.31  200
 24  ω    -82.00 -57.00   0.50    0.50    --  -96.70 -75.00 -60.00   50
 25  ω   -135.00 -80.00   0.50    0.50    --  -96.70  75.00  30.00  110
 26  ω    -86.00 -58.00   0.50    0.50    --  -96.70 -73.00-137.72   56
 27  ω   -182.00 -57.00   0.50    0.50    --  -96.70 -74.00  11.39  250
 28  ω   -186.00-102.00   0.50    0.50    --  -96.70 -75.00 -90.00  168
 29  ω    -83.00 -57.00   0.50    0.50    --  -96.70 -75.00 -90.00   52
 30  ω   -135.00 -49.00   0.50    0.50    --  -96.70  75.00  60.00  172
 31  ω    -83.00 -57.00   0.50    0.50    --  -96.70 -75.00   0.00   52
 32  ω   -156.00 -89.00   0.50    0.50    --  -96.70 -75.00   0.00  134
 33  ω   -186.00-107.00   0.50    0.50    --  -96.70 -73.00-137.72  158
 34  ω    -85.00 -57.00   0.50    0.50    --  -96.70 -75.00-180.00   56
 35  ω   -133.00 -40.00   0.50    0.50    --  -96.70  75.00 120.00  186
 36  ω    -83.00 -58.00   0.50    0.50    --  -96.70 -73.00 142.36   50
 37  ω   -140.00 -59.00   0.50    0.50    --  -96.70 -71.00 124.70  162
 38  ω   -186.00 -61.00   0.50    0.50    --  -96.70 -66.00 152.81  250
 39  ω   -182.00 -57.00   0.50    0.50    --  -96.70 -75.00-150.00  250
 40  ω    -82.00 -57.00   0.50    0.50    --  -96.70 -75.00  30.00   50
 41  ω    -99.00 -60.00   0.50    0.50    --  -96.70 -69.00 -30.95   78
 42  ω   -150.00 -60.00   0.50    0.50    --  -96.70 -68.00 -55.37  180
 43  ω   -186.00-108.00   0.50    0.50    --  -96.70 -69.00 -30.95  156
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0267558000
_diffrn_orient_matrix_UB_12      -0.0827033000
_diffrn_orient_matrix_UB_13      0.0504569000
_diffrn_orient_matrix_UB_21      0.0000117000
_diffrn_orient_matrix_UB_22      -0.1038776000
_diffrn_orient_matrix_UB_23      -0.0413628000
_diffrn_orient_matrix_UB_31      0.1584493000
_diffrn_orient_matrix_UB_32      -0.0139529000
_diffrn_orient_matrix_UB_33      0.0085256000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.749
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                4449
_reflns_number_total             5021
_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       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.141
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details 
;
 Flack x determined using 1732 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5021
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      1.060
_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)+(0.0507P)²+0.1071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0889
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C13(H13), C15(H15), C17(H17), C23(H23), C29(H29), C14(H14), C16(H16),
 C1(H1), C19(H19), C28(H28), C25(H25), C22(H22), C21(H21), C27(H27), C20(H20),
 C26(H26), C5(H5A), C4(H4), C3(H3), C2(H2)
2.c Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_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 0.45748(7) 0.34446(5) 0.17881(2) 0.04780(16) Uani 1 1 d . . . . .
O3 O 0.57698(19) 0.34526(15) 0.13295(7) 0.0556(4) Uani 1 1 d . . . . .
O4 O 0.6723(2) 0.16250(15) 0.21968(7) 0.0599(5) Uani 1 1 d . . . . .
O1 O 0.37856(19) 0.22987(14) 0.16366(7) 0.0553(4) Uani 1 1 d . . . . .
O2 O 0.3728(2) 0.44864(15) 0.18235(8) 0.0634(5) Uani 1 1 d . . . . .
O5 O 0.7329(2) 0.16065(15) 0.34167(8) 0.0619(5) Uani 1 1 d . . . . .
H5 H 0.689293 0.105249 0.328940 0.093 Uiso 1 1 calc R U . . .
N1 N 0.5306(2) 0.31700(16) 0.24138(8) 0.0484(5) Uani 1 1 d . . . . .
C11 C 0.6935(3) 0.26219(19) 0.31228(9) 0.0456(5) Uani 1 1 d . . . . .
C10 C 0.6343(3) 0.23684(18) 0.25243(10) 0.0455(5) Uani 1 1 d . . . . .
C12 C 0.8266(2) 0.3334(2) 0.30364(10) 0.0464(5) Uani 1 1 d . . . . .
C24 C 0.2982(3) 0.2199(2) 0.11273(10) 0.0506(6) Uani 1 1 d . . . . .
C18 C 0.6752(3) 0.4375(2) 0.13017(10) 0.0531(6) Uani 1 1 d . . . . .
C8 C 0.5761(2) 0.3303(2) 0.33962(10) 0.0477(5) Uani 1 1 d . . . . .
C7 C 0.5548(3) 0.3362(2) 0.39585(10) 0.0574(6) Uani 1 1 d . . . . .
H7 H 0.621284 0.298474 0.418018 0.069 Uiso 1 1 calc R U . . .
C13 C 0.9419(3) 0.2799(2) 0.27985(12) 0.0595(6) Uani 1 1 d . . . . .
H13 H 0.936664 0.201979 0.269834 0.071 Uiso 1 1 calc R U . . .
C9 C 0.4874(3) 0.3821(2) 0.29332(10) 0.0558(7) Uani 1 1 d . . . . .
H9A H 0.389058 0.370963 0.301250 0.067 Uiso 1 1 calc R U . . .
H9B H 0.505836 0.464359 0.289095 0.067 Uiso 1 1 calc R U . . .
C15 C 1.0735(3) 0.4550(3) 0.28491(14) 0.0743(9) Uani 1 1 d . . . . .
H15 H 1.155703 0.495919 0.278673 0.089 Uiso 1 1 calc R U . . .
C17 C 0.8369(3) 0.4498(2) 0.31735(14) 0.0657(7) Uani 1 1 d . . . . .
H17 H 0.760497 0.488490 0.332704 0.079 Uiso 1 1 calc R U . . .
C6 C 0.4426(3) 0.3929(3) 0.42824(11) 0.0652(8) Uani 1 1 d . . . . .
C23 C 0.8068(3) 0.4170(3) 0.14900(13) 0.0698(8) Uani 1 1 d . . . . .
H23 H 0.829810 0.345415 0.164684 0.084 Uiso 1 1 calc R U . . .
C29 C 0.3467(3) 0.1514(3) 0.07005(12) 0.0673(7) Uani 1 1 d . . . . .
H29 H 0.433187 0.115507 0.073175 0.081 Uiso 1 1 calc R U . . .
C14 C 1.0647(3) 0.3399(3) 0.27067(14) 0.0698(7) Uani 1 1 d . . . . .
H14 H 1.141322 0.302237 0.254871 0.084 Uiso 1 1 calc R U . . .
C16 C 0.9608(4) 0.5087(3) 0.30823(16) 0.0806(9) Uani 1 1 d . . . . .
H16 H 0.967085 0.586532 0.318256 0.097 Uiso 1 1 calc R U . . .
C1 C 0.3500(4) 0.4721(4) 0.40618(14) 0.0848(10) Uani 1 1 d . . . . .
H1 H 0.358604 0.494971 0.368252 0.102 Uiso 1 1 calc R U . . .
C19 C 0.6382(4) 0.5407(3) 0.10645(15) 0.0782(9) Uani 1 1 d . . . . .
H19 H 0.547709 0.552980 0.093478 0.094 Uiso 1 1 calc R U . . .
C28 C 0.2662(4) 0.1359(3) 0.02214(13) 0.0833(10) Uani 1 1 d . . . . .
H28 H 0.298819 0.089948 -0.007628 0.100 Uiso 1 1 calc R U . . .
C25 C 0.1716(3) 0.2720(3) 0.10972(13) 0.0773(9) Uani 1 1 d . . . . .
H25 H 0.139327 0.318343 0.139423 0.093 Uiso 1 1 calc R U . . .
C22 C 0.9061(4) 0.5030(3) 0.14470(15) 0.0792(9) Uani 1 1 d . . . . .
H22 H 0.996538 0.489796 0.157508 0.095 Uiso 1 1 calc R U . . .
C21 C 0.8707(4) 0.6081(3) 0.12141(15) 0.0794(9) Uani 1 1 d . . . . .
H21 H 0.936973 0.666743 0.118724 0.095 Uiso 1 1 calc R U . . .
C27 C 0.1384(4) 0.1878(4) 0.01797(14) 0.0880(11) Uani 1 1 d . . . . .
H27 H 0.083992 0.177158 -0.014504 0.106 Uiso 1 1 calc R U . . .
C20 C 0.7370(4) 0.6266(3) 0.10202(18) 0.0929(11) Uani 1 1 d . . . . .
H20 H 0.713398 0.697550 0.085848 0.111 Uiso 1 1 calc R U . . .
C26 C 0.0917(4) 0.2543(4) 0.06127(15) 0.0990(13) Uani 1 1 d . . . . .
H26 H 0.004364 0.288898 0.058533 0.119 Uiso 1 1 calc R U . . .
C5 C 0.4289(4) 0.3641(4) 0.48594(13) 0.0966(12) Uani 1 1 d . . . . .
H5A H 0.491507 0.312272 0.502304 0.116 Uiso 1 1 calc R U . . .
C4 C 0.3241(6) 0.4111(5) 0.51913(17) 0.1216(19) Uani 1 1 d . . . . .
H4 H 0.316352 0.390639 0.557425 0.146 Uiso 1 1 calc R U . . .
C3 C 0.2325(6) 0.4872(6) 0.4958(2) 0.138(2) Uani 1 1 d . . . . .
H3 H 0.161702 0.518383 0.518153 0.165 Uiso 1 1 calc R U . . .
C2 C 0.2435(5) 0.5186(5) 0.43942(18) 0.1195(17) Uani 1 1 d . . . . .
H2 H 0.180280 0.570628 0.423567 0.143 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 1.5703(18) . ?
P1 O1 1.5642(18) . ?
P1 O2 1.4531(18) . ?
P1 N1 1.6547(19) . ?
O3 C18 1.422(3) . ?
O4 C10 1.207(3) . ?
O1 C24 1.424(3) . ?
O5 H5 0.8200 . ?
O5 C11 1.410(3) . ?
N1 C10 1.382(3) . ?
N1 C9 1.488(3) . ?
C11 C10 1.539(3) . ?
C11 C12 1.531(3) . ?
C11 C8 1.514(3) . ?
C12 C13 1.383(4) . ?
C12 C17 1.384(4) . ?
C24 C29 1.356(4) . ?
C24 C25 1.357(4) . ?
C18 C23 1.358(4) . ?
C18 C19 1.362(4) . ?
C8 C7 1.334(3) . ?
C8 C9 1.502(3) . ?
C7 H7 0.9300 . ?
C7 C6 1.470(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.384(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C15 H15 0.9300 . ?
C15 C14 1.372(4) . ?
C15 C16 1.360(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.386(4) . ?
C6 C1 1.375(5) . ?
C6 C5 1.397(4) . ?
C23 H23 0.9300 . ?
C23 C22 1.379(4) . ?
C29 H29 0.9300 . ?
C29 C28 1.373(4) . ?
C14 H14 0.9300 . ?
C16 H16 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.392(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.375(5) . ?
C28 H28 0.9300 . ?
C28 C27 1.367(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.384(4) . ?
C22 H22 0.9300 . ?
C22 C21 1.373(5) . ?
C21 H21 0.9300 . ?
C21 C20 1.377(5) . ?
C27 H27 0.9300 . ?
C27 C26 1.348(5) . ?
C20 H20 0.9300 . ?
C26 H26 0.9300 . ?
C5 H5A 0.9300 . ?
C5 C4 1.381(6) . ?
C4 H4 0.9300 . ?
C4 C3 1.357(8) . ?
C3 H3 0.9300 . ?
C3 C2 1.372(7) . ?
C2 H2 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 P1 N1 107.28(10) . . ?
O1 P1 O3 101.71(10) . . ?
O1 P1 N1 104.12(9) . . ?
O2 P1 O3 116.23(11) . . ?
O2 P1 O1 116.21(11) . . ?
O2 P1 N1 110.17(10) . . ?
C18 O3 P1 121.26(15) . . ?
C24 O1 P1 121.30(15) . . ?
C11 O5 H5 109.5 . . ?
C10 N1 P1 126.78(16) . . ?
C10 N1 C9 112.65(19) . . ?
C9 N1 P1 120.57(16) . . ?
O5 C11 C10 112.64(18) . . ?
O5 C11 C12 106.64(19) . . ?
O5 C11 C8 115.1(2) . . ?
C12 C11 C10 106.78(18) . . ?
C8 C11 C10 102.09(19) . . ?
C8 C11 C12 113.36(18) . . ?
O4 C10 N1 125.0(2) . . ?
O4 C10 C11 127.0(2) . . ?
N1 C10 C11 107.95(19) . . ?
C13 C12 C11 118.7(2) . . ?
C13 C12 C17 118.0(2) . . ?
C17 C12 C11 123.3(2) . . ?
C29 C24 O1 118.6(2) . . ?
C29 C24 C25 121.8(3) . . ?
C25 C24 O1 119.5(2) . . ?
C23 C18 O3 118.0(2) . . ?
C23 C18 C19 121.8(3) . . ?
C19 C18 O3 120.1(3) . . ?
C7 C8 C11 123.9(2) . . ?
C7 C8 C9 127.3(2) . . ?
C9 C8 C11 108.81(19) . . ?
C8 C7 H7 115.0 . . ?
C8 C7 C6 130.1(3) . . ?
C6 C7 H7 115.0 . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.3(3) . . ?
C14 C13 H13 119.3 . . ?
N1 C9 C8 103.4(2) . . ?
N1 C9 H9A 111.1 . . ?
N1 C9 H9B 111.1 . . ?
C8 C9 H9A 111.1 . . ?
C8 C9 H9B 111.1 . . ?
H9A C9 H9B 109.1 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C16 C15 C14 119.3(3) . . ?
C12 C17 H17 120.0 . . ?
C12 C17 C16 120.1(3) . . ?
C16 C17 H17 120.0 . . ?
C1 C6 C7 125.1(3) . . ?
C1 C6 C5 117.4(3) . . ?
C5 C6 C7 117.5(3) . . ?
C18 C23 H23 120.2 . . ?
C18 C23 C22 119.5(3) . . ?
C22 C23 H23 120.2 . . ?
C24 C29 H29 120.5 . . ?
C24 C29 C28 119.0(3) . . ?
C28 C29 H29 120.5 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 120.0 . . ?
C15 C16 C17 121.3(3) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C6 C1 H1 119.3 . . ?
C6 C1 C2 121.4(4) . . ?
C2 C1 H1 119.3 . . ?
C18 C19 H19 120.6 . . ?
C18 C19 C20 118.8(3) . . ?
C20 C19 H19 120.6 . . ?
C29 C28 H28 119.8 . . ?
C27 C28 C29 120.3(3) . . ?
C27 C28 H28 119.8 . . ?
C24 C25 H25 120.9 . . ?
C24 C25 C26 118.2(3) . . ?
C26 C25 H25 120.9 . . ?
C23 C22 H22 120.2 . . ?
C21 C22 C23 119.6(3) . . ?
C21 C22 H22 120.2 . . ?
C22 C21 H21 120.1 . . ?
C22 C21 C20 119.9(3) . . ?
C20 C21 H21 120.1 . . ?
C28 C27 H27 120.2 . . ?
C26 C27 C28 119.5(3) . . ?
C26 C27 H27 120.2 . . ?
C19 C20 C21 120.4(3) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.1(3) . . ?
C27 C26 H26 119.4 . . ?
C6 C5 H5A 119.4 . . ?
C4 C5 C6 121.3(4) . . ?
C4 C5 H5A 119.4 . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 H4 120.1 . . ?
C4 C3 H3 119.7 . . ?
C4 C3 C2 120.6(5) . . ?
C2 C3 H3 119.7 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.5(5) . . ?
C3 C2 H2 120.3 . . ?

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 O3 C18 C23 106.3(3) . . . . ?
P1 O3 C18 C19 -77.0(3) . . . . ?
P1 O1 C24 C29 109.1(3) . . . . ?
P1 O1 C24 C25 -75.6(3) . . . . ?
P1 N1 C10 O4 -11.9(4) . . . . ?
P1 N1 C10 C11 166.48(17) . . . . ?
P1 N1 C9 C8 179.31(16) . . . . ?
O3 P1 O1 C24 -70.24(19) . . . . ?
O3 P1 N1 C10 -41.7(2) . . . . ?
O3 P1 N1 C9 137.7(2) . . . . ?
O3 C18 C23 C22 177.3(3) . . . . ?
O3 C18 C19 C20 -177.1(3) . . . . ?
O1 P1 O3 C18 178.91(17) . . . . ?
O1 P1 N1 C10 65.6(2) . . . . ?
O1 P1 N1 C9 -115.0(2) . . . . ?
O1 C24 C29 C28 176.2(3) . . . . ?
O1 C24 C25 C26 -175.6(3) . . . . ?
O2 P1 O3 C18 51.7(2) . . . . ?
O2 P1 O1 C24 57.0(2) . . . . ?
O2 P1 N1 C10 -169.1(2) . . . . ?
O2 P1 N1 C9 10.2(2) . . . . ?
O5 C11 C10 O4 -36.4(3) . . . . ?
O5 C11 C10 N1 145.3(2) . . . . ?
O5 C11 C12 C13 51.2(3) . . . . ?
O5 C11 C12 C17 -130.2(3) . . . . ?
O5 C11 C8 C7 32.4(3) . . . . ?
O5 C11 C8 C9 -144.5(2) . . . . ?
N1 P1 O3 C18 -72.10(19) . . . . ?
N1 P1 O1 C24 178.35(18) . . . . ?
C11 C12 C13 C14 179.6(2) . . . . ?
C11 C12 C17 C16 -179.9(3) . . . . ?
C11 C8 C7 C6 -176.4(2) . . . . ?
C11 C8 C9 N1 15.2(3) . . . . ?
C10 N1 C9 C8 -1.2(3) . . . . ?
C10 C11 C12 C13 -69.4(3) . . . . ?
C10 C11 C12 C17 109.2(3) . . . . ?
C10 C11 C8 C7 154.8(2) . . . . ?
C10 C11 C8 C9 -22.1(2) . . . . ?
C12 C11 C10 O4 80.3(3) . . . . ?
C12 C11 C10 N1 -98.0(2) . . . . ?
C12 C11 C8 C7 -90.8(3) . . . . ?
C12 C11 C8 C9 92.3(2) . . . . ?
C12 C13 C14 C15 -0.4(5) . . . . ?
C12 C17 C16 C15 1.2(5) . . . . ?
C24 C29 C28 C27 -0.8(5) . . . . ?
C24 C25 C26 C27 -0.4(6) . . . . ?
C18 C23 C22 C21 -0.1(5) . . . . ?
C18 C19 C20 C21 -0.1(6) . . . . ?
C8 C11 C10 O4 -160.4(2) . . . . ?
C8 C11 C10 N1 21.2(2) . . . . ?
C8 C11 C12 C13 178.9(2) . . . . ?
C8 C11 C12 C17 -2.4(3) . . . . ?
C8 C7 C6 C1 -13.7(5) . . . . ?
C8 C7 C6 C5 166.2(3) . . . . ?
C7 C8 C9 N1 -161.6(2) . . . . ?
C7 C6 C1 C2 177.7(3) . . . . ?
C7 C6 C5 C4 -178.3(4) . . . . ?
C13 C12 C17 C16 -1.3(4) . . . . ?
C9 N1 C10 O4 168.7(2) . . . . ?
C9 N1 C10 C11 -12.9(3) . . . . ?
C9 C8 C7 C6 -0.1(5) . . . . ?
C17 C12 C13 C14 0.9(4) . . . . ?
C6 C1 C2 C3 1.6(7) . . . . ?
C6 C5 C4 C3 -0.3(7) . . . . ?
C23 C18 C19 C20 -0.6(5) . . . . ?
C23 C22 C21 C20 -0.6(5) . . . . ?
C29 C24 C25 C26 -0.5(5) . . . . ?
C29 C28 C27 C26 0.0(6) . . . . ?
C14 C15 C16 C17 -0.7(5) . . . . ?
C16 C15 C14 C13 0.3(5) . . . . ?
C1 C6 C5 C4 1.6(5) . . . . ?
C19 C18 C23 C22 0.7(5) . . . . ?
C28 C27 C26 C25 0.6(7) . . . . ?
C25 C24 C29 C28 1.0(5) . . . . ?
C22 C21 C20 C19 0.7(6) . . . . ?
C5 C6 C1 C2 -2.2(5) . . . . ?
C5 C4 C3 C2 -0.4(9) . . . . ?
C4 C3 C2 C1 -0.2(8) . . . . ?

_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 0.087 -0.120 0.049 34.2 1.1 ?
2 -0.087 0.380 0.451 34.2 1.0 ?
3 -0.178 0.378 0.730 15.6 0.3 ?
4 0.178 0.878 0.770 15.6 0.3 ?
5 0.322 0.122 0.270 15.6 0.3 ?
6 0.413 0.120 0.549 34.2 1.1 ?
7 0.587 0.620 0.951 34.2 1.1 ?
8 0.678 0.622 0.230 15.6 0.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.182
_oxdiff_exptl_absorpt_empirical_full_min 0.860
