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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_1456
_database_code_depnum_ccdc_archive 'CCDC 2334871'
loop_
_audit_author_name
_audit_author_address
'Yong Liu'
;Shangdong Normal University
China
;
_audit_update_record             
;
2024-02-23 deposited with the CCDC.	2024-06-16 downloaded from the CCDC.
;
_audit_creation_date             2023-05-11
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C28 H22 N O2 P'
_chemical_formula_sum            'C28 H22 N O2 P'
_chemical_formula_weight         435.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 N1 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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   9.2305(5)
_cell_length_b                   9.3886(6)
_cell_length_c                   15.0613(6)
_cell_angle_alpha                83.016(4)
_cell_angle_beta                 81.790(4)
_cell_angle_gamma                62.191(6)
_cell_volume                     1140.40(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3534
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.5310
_cell_measurement_theta_min      7.5320
_exptl_absorpt_coefficient_mu    1.261
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8124
_diffrn_reflns_theta_full        70.36
_diffrn_reflns_theta_max         70.37
_diffrn_reflns_theta_min         5.34
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0793
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.9812
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  25.00   1.00    1.00    --    0.00  37.00-126.00   41
  2  ω     45.00  72.00   1.00    1.00    --    0.00  37.00-126.00   27
  3  ω     34.00  62.00   1.00    1.00    --   54.00  37.00-126.00   28
  4  ω    -17.00  36.00   1.00    1.00    --   54.00 -37.00  77.00   53
  5  ω     74.00 101.00   1.00    1.00    --  108.00 -37.00  77.00   27
  6  ω     94.00 157.00   1.00    1.00    --  108.00  37.00-126.00   63
  7  ω     -2.00  24.00   1.00    1.00    --    0.00 -77.00  30.00   26
  8  ω    -63.00 -12.00   1.00    1.00    --    0.00 -37.00  77.00   51
  9  ω     51.00 126.00   1.00    1.00    --   54.00  37.00 -30.00   75
 10  ω     24.00  94.00   1.00    1.00    --   54.00 -99.00 150.00   70
 11  ω    -15.00  67.00   1.00    1.00    --   54.00 -57.00   0.00   82
 12  ω      7.00  96.00   1.00    1.00    --   54.00 -99.00 -60.00   89
 13  ω     66.00  93.00   1.00    1.00    --   54.00  37.00-126.00   27
 14  ω     42.00 123.00   1.00    1.00    --   54.00  57.00-120.00   81
 15  ω     92.00 178.00   1.00    1.00    --  108.00  37.00 120.00   86
 16  ω     86.00 177.00   1.00    1.00    --  108.00  50.00-180.00   91
 17  ω     41.00 104.00   1.00    1.00    --  108.00 -50.00-120.00   63
 18  ω     39.00 130.00   1.00    1.00    --  108.00 -50.00 150.00   91
 19  ω     77.00 108.00   1.00    1.00    --  108.00-111.00 -30.00   31
 20  ω    106.00 173.00   1.00    1.00    --  108.00 111.00  60.00   67
 21  ω     68.00 108.00   1.00    1.00    --  108.00-111.00 -90.00   40
 22  ω     46.00  98.00   1.00    1.00    --  108.00 -91.00-180.00   52
 23  ω     65.00 123.00   1.00    1.00    --  108.00 178.00  90.00   58
 24  ω     54.00 105.00   1.00    1.00    --  108.00 -91.00 120.00   51
 25  ω    106.00 131.00   1.00    1.00    --  108.00 111.00-150.00   25
 26  ω     85.00 136.00   1.00    1.00    --  108.00 178.00 120.00   51
 27  ω     38.00 125.00   1.00    1.00    --  108.00 -50.00  30.00   87
 28  ω    108.00 133.00   1.00    1.00    --  108.00 111.00  90.00   25
 29  ω     37.00 108.00   1.00    1.00    --  108.00-111.00  90.00   71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1735867000
_diffrn_orient_matrix_UB_12      0.1047092000
_diffrn_orient_matrix_UB_13      0.0448840000
_diffrn_orient_matrix_UB_21      -0.0555832000
_diffrn_orient_matrix_UB_22      -0.1232342000
_diffrn_orient_matrix_UB_23      -0.0198689000
_diffrn_orient_matrix_UB_31      0.0522309000
_diffrn_orient_matrix_UB_32      -0.0916593000
_diffrn_orient_matrix_UB_33      0.0911765000
_diffrn_oxdiff_digest_frames     
;
01f538f1cf4301f6abced5ab71a4b30885000287d63
;
_diffrn_oxdiff_digest_hkl        
;
01cbd2d2be71365a031520a96439f9446fc356
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3657
_reflns_number_total             4282
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0422P)²+0.4617P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1106
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24),
  C25(H25), C26(H26), C27(H27), N1(H1A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.2895(2) 0.3840(2) 0.24094(14) 0.0483(5) Uani 1 1 d . . .
H1 H 1.3658 0.3216 0.1964 0.058 Uiso 1 1 calc R . .
C2 C 1.3366(3) 0.3937(3) 0.32144(15) 0.0554(5) Uani 1 1 d . . .
H2 H 1.4471 0.3366 0.3314 0.067 Uiso 1 1 calc R . .
C3 C 1.2227(3) 0.4871(3) 0.38911(14) 0.0572(5) Uani 1 1 d . . .
H3 H 1.2588 0.4896 0.4432 0.069 Uiso 1 1 calc R . .
C4 C 1.0592(3) 0.5748(2) 0.37673(13) 0.0499(5) Uani 1 1 d . . .
H4 H 0.9844 0.6367 0.4219 0.060 Uiso 1 1 calc R . .
C5 C 1.0059(2) 0.5698(2) 0.29475(11) 0.0394(4) Uani 1 1 d . . .
C6 C 1.1223(2) 0.4717(2) 0.22845(11) 0.0390(4) Uani 1 1 d . . .
C7 C 0.8739(2) 0.5878(2) 0.17580(11) 0.0376(4) Uani 1 1 d . . .
C8 C 0.8494(2) 0.6456(2) 0.25962(11) 0.0381(4) Uani 1 1 d . . .
C9 C 0.6952(2) 0.7675(2) 0.30803(11) 0.0411(4) Uani 1 1 d . . .
H9A H 0.6220 0.8377 0.2638 0.049 Uiso 1 1 calc R . .
H9B H 0.7237 0.8336 0.3396 0.049 Uiso 1 1 calc R . .
C10 C 0.6032(2) 0.6974(2) 0.37455(12) 0.0422(4) Uani 1 1 d . . .
C11 C 0.4513(2) 0.8120(2) 0.42756(12) 0.0418(4) Uani 1 1 d . . .
C12 C 0.3837(3) 0.9777(3) 0.41217(15) 0.0584(6) Uani 1 1 d . . .
H12 H 0.4345 1.0222 0.3679 0.070 Uiso 1 1 calc R . .
C13 C 0.2408(3) 1.0780(3) 0.46206(17) 0.0687(7) Uani 1 1 d . . .
H13 H 0.1954 1.1893 0.4508 0.082 Uiso 1 1 calc R . .
C14 C 0.1664(3) 1.0129(3) 0.52810(16) 0.0632(6) Uani 1 1 d . . .
H14 H 0.0709 1.0803 0.5618 0.076 Uiso 1 1 calc R . .
C15 C 0.2325(3) 0.8490(3) 0.54449(15) 0.0597(6) Uani 1 1 d . . .
H15 H 0.1820 0.8053 0.5895 0.072 Uiso 1 1 calc R . .
C16 C 0.3738(3) 0.7485(3) 0.49446(13) 0.0503(5) Uani 1 1 d . . .
H16 H 0.4175 0.6373 0.5056 0.060 Uiso 1 1 calc R . .
C17 C 0.4869(3) 0.9027(2) 0.10810(13) 0.0471(4) Uani 1 1 d . . .
H17 H 0.5588 0.9316 0.0701 0.057 Uiso 1 1 calc R . .
C18 C 0.3323(3) 1.0202(3) 0.13644(15) 0.0581(6) Uani 1 1 d . . .
H18 H 0.3002 1.1278 0.1174 0.070 Uiso 1 1 calc R . .
C19 C 0.2259(3) 0.9773(3) 0.19307(17) 0.0690(7) Uani 1 1 d . . .
H19 H 0.1223 1.0564 0.2129 0.083 Uiso 1 1 calc R . .
C20 C 0.2722(3) 0.8187(3) 0.22034(18) 0.0704(7) Uani 1 1 d . . .
H20 H 0.1995 0.7906 0.2582 0.084 Uiso 1 1 calc R . .
C21 C 0.4265(3) 0.7000(3) 0.19186(15) 0.0542(5) Uani 1 1 d . . .
H21 H 0.4570 0.5924 0.2102 0.065 Uiso 1 1 calc R . .
C22 C 0.5358(2) 0.7418(2) 0.13587(11) 0.0396(4) Uani 1 1 d . . .
C23 C 0.7604(3) 0.3149(2) 0.19143(14) 0.0526(5) Uani 1 1 d . . .
H23 H 0.7576 0.3614 0.2432 0.063 Uiso 1 1 calc R . .
C24 C 0.7732(3) 0.1616(3) 0.19752(18) 0.0647(6) Uani 1 1 d . . .
H24 H 0.7777 0.1058 0.2533 0.078 Uiso 1 1 calc R . .
C25 C 0.7793(4) 0.0914(3) 0.1215(2) 0.0790(8) Uani 1 1 d . . .
H25 H 0.7886 -0.0121 0.1257 0.095 Uiso 1 1 calc R . .
C26 C 0.7717(4) 0.1740(4) 0.0393(2) 0.0931(10) Uani 1 1 d . . .
H26 H 0.7770 0.1256 -0.0122 0.112 Uiso 1 1 calc R . .
C27 C 0.7561(4) 0.3292(3) 0.03235(17) 0.0730(7) Uani 1 1 d . . .
H27 H 0.7486 0.3855 -0.0234 0.088 Uiso 1 1 calc R . .
C28 C 0.7516(2) 0.4000(2) 0.10906(13) 0.0446(4) Uani 1 1 d . . .
N1 N 1.03968(18) 0.48314(18) 0.15749(10) 0.0413(4) Uani 1 1 d . . .
H1A H 1.0836 0.4332 0.1090 0.050 Uiso 1 1 calc R . .
O1 O 0.6506(2) 0.55333(17) 0.38471(10) 0.0665(5) Uani 1 1 d . . .
O2 O 0.78911(17) 0.64271(17) 0.00356(8) 0.0512(4) Uani 1 1 d . . .
P1 P 0.74038(6) 0.59848(6) 0.09714(3) 0.03845(14) Uani 1 1 d . . .


_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
C1 H1 0.9300 . ?
C1 C2 1.371(3) . ?
C1 C6 1.398(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.401(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.369(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.406(3) . ?
C5 C6 1.412(2) . ?
C5 C8 1.428(3) . ?
C6 N1 1.365(2) . ?
C7 C8 1.382(2) . ?
C7 N1 1.388(2) . ?
C7 P1 1.7901(18) . ?
C8 C9 1.501(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.508(3) . ?
C10 C11 1.498(2) . ?
C10 O1 1.209(2) . ?
C11 C12 1.383(3) . ?
C11 C16 1.389(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.386(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.372(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.370(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.379(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.381(3) . ?
C17 C22 1.387(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.379(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.370(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.384(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.389(3) . ?
C22 P1 1.7952(18) . ?
C23 H23 0.9300 . ?
C23 C24 1.381(3) . ?
C23 C28 1.382(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.370(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.371(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.388(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.388(3) . ?
C28 P1 1.805(2) . ?
N1 H1A 0.8600 . ?
O2 P1 1.4873(13) . ?

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
C2 C1 H1 121.3 . . ?
C2 C1 C6 117.39(19) . . ?
C6 C1 H1 121.3 . . ?
C1 C2 H2 119.1 . . ?
C1 C2 C3 121.8(2) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.96(19) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.06(19) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 118.90(18) . . ?
C4 C5 C8 133.68(17) . . ?
C6 C5 C8 107.42(15) . . ?
C1 C6 C5 121.82(17) . . ?
N1 C6 C1 130.64(17) . . ?
N1 C6 C5 107.55(16) . . ?
C8 C7 N1 108.87(16) . . ?
C8 C7 P1 134.45(14) . . ?
N1 C7 P1 116.10(12) . . ?
C5 C8 C9 123.61(15) . . ?
C7 C8 C5 106.66(15) . . ?
C7 C8 C9 129.70(17) . . ?
C8 C9 H9A 108.5 . . ?
C8 C9 H9B 108.5 . . ?
C8 C9 C10 115.05(15) . . ?
H9A C9 H9B 107.5 . . ?
C10 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
C11 C10 C9 117.91(15) . . ?
O1 C10 C9 121.05(17) . . ?
O1 C10 C11 121.04(17) . . ?
C12 C11 C10 123.03(17) . . ?
C12 C11 C16 118.58(18) . . ?
C16 C11 C10 118.39(17) . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.6(2) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 119.9(2) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.1(2) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(2) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 H16 119.7 . . ?
C15 C16 C11 120.6(2) . . ?
C15 C16 H16 119.7 . . ?
C18 C17 H17 119.7 . . ?
C18 C17 C22 120.6(2) . . ?
C22 C17 H17 119.7 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.7(2) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.3(2) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(2) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.9(2) . . ?
C22 C21 H21 120.1 . . ?
C17 C22 C21 119.14(18) . . ?
C17 C22 P1 117.26(15) . . ?
C21 C22 P1 123.60(15) . . ?
C24 C23 H23 119.7 . . ?
C24 C23 C28 120.6(2) . . ?
C28 C23 H23 119.7 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(2) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 119.9(2) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.5(2) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.7(2) . . ?
C28 C27 H27 120.2 . . ?
C23 C28 C27 119.1(2) . . ?
C23 C28 P1 122.26(15) . . ?
C27 C28 P1 118.58(17) . . ?
C6 N1 C7 109.46(14) . . ?
C6 N1 H1A 125.3 . . ?
C7 N1 H1A 125.3 . . ?
C7 P1 C22 106.98(8) . . ?
C7 P1 C28 103.80(8) . . ?
C22 P1 C28 108.61(9) . . ?
O2 P1 C7 112.86(8) . . ?
O2 P1 C22 111.53(8) . . ?
O2 P1 C28 112.60(9) . . ?

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
C1 C2 C3 C4 -0.9(3) . . . . ?
C1 C6 N1 C7 -179.03(19) . . . . ?
C2 C1 C6 C5 1.5(3) . . . . ?
C2 C1 C6 N1 -178.54(19) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C3 C4 C5 C6 1.4(3) . . . . ?
C3 C4 C5 C8 -179.1(2) . . . . ?
C4 C5 C6 C1 -2.3(3) . . . . ?
C4 C5 C6 N1 177.78(16) . . . . ?
C4 C5 C8 C7 -177.5(2) . . . . ?
C4 C5 C8 C9 4.3(3) . . . . ?
C5 C6 N1 C7 0.9(2) . . . . ?
C5 C8 C9 C10 -85.5(2) . . . . ?
C6 C1 C2 C3 0.1(3) . . . . ?
C6 C5 C8 C7 2.0(2) . . . . ?
C6 C5 C8 C9 -176.17(16) . . . . ?
C7 C8 C9 C10 96.8(2) . . . . ?
C8 C5 C6 C1 178.13(17) . . . . ?
C8 C5 C6 N1 -1.8(2) . . . . ?
C8 C7 N1 C6 0.4(2) . . . . ?
C8 C7 P1 C22 10.4(2) . . . . ?
C8 C7 P1 C28 -104.4(2) . . . . ?
C8 C7 P1 O2 133.43(19) . . . . ?
C8 C9 C10 C11 177.96(15) . . . . ?
C8 C9 C10 O1 -2.1(3) . . . . ?
C9 C10 C11 C12 6.4(3) . . . . ?
C9 C10 C11 C16 -174.47(17) . . . . ?
C10 C11 C12 C13 178.6(2) . . . . ?
C10 C11 C16 C15 -179.32(19) . . . . ?
C11 C12 C13 C14 0.8(4) . . . . ?
C12 C11 C16 C15 -0.1(3) . . . . ?
C12 C13 C14 C15 -0.4(4) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
C14 C15 C16 C11 0.5(3) . . . . ?
C16 C11 C12 C13 -0.5(3) . . . . ?
C17 C18 C19 C20 -0.8(4) . . . . ?
C17 C22 P1 C7 87.51(15) . . . . ?
C17 C22 P1 C28 -161.02(14) . . . . ?
C17 C22 P1 O2 -36.35(17) . . . . ?
C18 C17 C22 C21 0.7(3) . . . . ?
C18 C17 C22 P1 -178.86(15) . . . . ?
C18 C19 C20 C21 0.4(4) . . . . ?
C19 C20 C21 C22 0.5(4) . . . . ?
C20 C21 C22 C17 -1.1(3) . . . . ?
C20 C21 C22 P1 178.46(18) . . . . ?
C21 C22 P1 C7 -92.04(18) . . . . ?
C21 C22 P1 C28 19.44(19) . . . . ?
C21 C22 P1 O2 144.10(17) . . . . ?
C22 C17 C18 C19 0.2(3) . . . . ?
C23 C24 C25 C26 -0.4(4) . . . . ?
C23 C28 P1 C7 37.90(19) . . . . ?
C23 C28 P1 C22 -75.69(19) . . . . ?
C23 C28 P1 O2 160.29(17) . . . . ?
C24 C23 C28 C27 -0.1(3) . . . . ?
C24 C23 C28 P1 -178.28(17) . . . . ?
C24 C25 C26 C27 -0.7(5) . . . . ?
C25 C26 C27 C28 1.4(5) . . . . ?
C26 C27 C28 C23 -1.0(4) . . . . ?
C26 C27 C28 P1 177.3(2) . . . . ?
C27 C28 P1 C7 -140.30(19) . . . . ?
C27 C28 P1 C22 106.11(19) . . . . ?
C27 C28 P1 O2 -17.9(2) . . . . ?
C28 C23 C24 C25 0.8(4) . . . . ?
N1 C7 C8 C5 -1.5(2) . . . . ?
N1 C7 C8 C9 176.58(17) . . . . ?
N1 C7 P1 C22 -179.62(13) . . . . ?
N1 C7 P1 C28 65.63(15) . . . . ?
N1 C7 P1 O2 -56.58(16) . . . . ?
O1 C10 C11 C12 -173.6(2) . . . . ?
O1 C10 C11 C16 5.6(3) . . . . ?
P1 C7 C8 C5 169.00(15) . . . . ?
P1 C7 C8 C9 -12.9(3) . . . . ?
P1 C7 N1 C6 -172.09(12) . . . . ?

_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.276
_oxdiff_exptl_absorpt_empirical_full_min 0.627

####################################################################### 
# 
# 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_exp_1356
_database_code_depnum_ccdc_archive 'CCDC 2334872'
loop_
_audit_author_name
_audit_author_address
'Yong Liu'
;Shangdong Normal University
China
;
_audit_update_record             
;
2024-02-23 deposited with the CCDC.	2024-06-16 downloaded from the CCDC.
;
_audit_creation_date             2023-04-06
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C29 H24 N O3 P'
_chemical_formula_sum            'C29 H24 N O3 P'
_chemical_formula_weight         465.46
_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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.1021(9)
_cell_length_b                   10.6285(9)
_cell_length_c                   12.0861(10)
_cell_angle_alpha                95.272(7)
_cell_angle_beta                 112.661(8)
_cell_angle_gamma                92.657(7)
_cell_volume                     1187.71(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1957
_cell_measurement_temperature    293
_cell_measurement_theta_max      70.1010
_cell_measurement_theta_min      7.9600
_exptl_absorpt_coefficient_mu    1.278
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8165
_diffrn_reflns_theta_full        67.03
_diffrn_reflns_theta_max         67.04
_diffrn_reflns_theta_min         3.99
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0793
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9988
_diffrn_measured_fraction_theta_max 0.9783
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00   2.00   1.00    1.00    --    0.00 -39.00 -74.00   60
  2  ω     -9.00  28.00   1.00    1.00    --    0.00  39.00  79.00   37
  3  ω     51.00 125.00   1.00    1.50    --   54.00  39.00  79.00   74
  4  ω    -17.00  79.00   1.00    1.50    --   54.00 -39.00 -74.00   96
  5  ω     83.00 166.00   1.00    1.50    --  108.00  39.00  79.00   83
  6  ω     40.00 101.00   1.00    1.50    --  108.00 -39.00 -74.00   61
  7  ω     31.00  66.00   1.00    1.00    --    0.00  39.00  79.00   35
  8  ω    -21.00   4.00   1.00    1.00    --    0.00 -77.00-120.00   25
  9  ω    -18.00  78.00   1.00    1.50    --   54.00 -37.00 150.00   96
 10  ω     70.00 123.00   1.00    1.50    --   54.00  57.00  90.00   53
 11  ω     -9.00  55.00   1.00    1.50    --   54.00 -77.00 150.00   64
 12  ω     27.00  83.00   1.00    1.50    --   54.00-125.00 -60.00   56
 13  ω     35.00  60.00   1.00    1.50    --   54.00-125.00 -30.00   25
 14  ω     39.00  96.00   1.00    1.50    --   54.00 -99.00  30.00   57
 15  ω     88.00 168.00   1.00    1.50    --  108.00  63.00 -60.00   80
 16  ω     49.00  83.00   1.00    1.50    --  108.00 -50.00  60.00   34
 17  ω    105.00 170.00   1.00    1.50    --  108.00  77.00   0.00   65
 18  ω     49.00  99.00   1.00    1.50    --  108.00 -91.00-150.00   50
 19  ω    103.00 172.00   1.00    1.50    --  108.00  77.00 -30.00   69
 20  ω     37.00  62.00   1.00    1.50    --  108.00-111.00 120.00   25
 21  ω    138.00 176.00   1.00    1.50    --  108.00  37.00 -90.00   38
 22  ω    152.00 178.00   1.00    1.50    --  108.00 111.00-180.00   26
 23  ω     83.00 120.00   1.00    1.50    --  108.00  37.00 -90.00   37
 24  ω    105.00 131.00   1.00    1.50    --  108.00 111.00-180.00   26
 25  ω     56.00 106.00   1.00    1.50    --  108.00 -91.00 -30.00   50
 26  ω     57.00 128.00   1.00    1.50    --  108.00 -63.00-150.00   71
 27  ω     37.00  63.00   1.00    1.50    --  108.00-111.00 -60.00   26
 28  ω     81.00 109.00   1.00    1.50    --  108.00-111.00 -60.00   28
 29  ω     70.00 108.00   1.00    1.50    --  108.00-111.00 120.00   38
 30  ω    105.00 130.00   1.00    1.50    --  108.00 -50.00  60.00   25
 31  ω     54.00 106.00   1.00    1.50    --  108.00 -63.00   0.00   52
 32  ω     37.00 104.00   1.00    1.50    --  108.00-111.00-180.00   67
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0239771000
_diffrn_orient_matrix_UB_12      -0.1207272000
_diffrn_orient_matrix_UB_13      -0.0682240000
_diffrn_orient_matrix_UB_21      0.1367977000
_diffrn_orient_matrix_UB_22      0.0678771000
_diffrn_orient_matrix_UB_23      -0.0023975000
_diffrn_orient_matrix_UB_31      0.0907722000
_diffrn_orient_matrix_UB_32      -0.0466360000
_diffrn_orient_matrix_UB_33      0.1212181000
_diffrn_oxdiff_digest_frames     
;
0141000713c520ebb116300df224a15888000289569
;
_diffrn_oxdiff_digest_hkl        
;
01e96b152c7cb191b4f1287f7f0a8eedf81b83
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3124
_reflns_number_total             4223
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0546P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1253
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10),
 C11(H11), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24),
  C25(H25), C27(H27), C28(H28)
2.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C)
2.c Idealised tetrahedral OH refined as rotating group:
 O3(H3A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4278(3) 0.5352(3) 0.3277(3) 0.0276(6) Uani 1 1 d . . .
H1 H 0.4820 0.5699 0.4069 0.033 Uiso 1 1 calc R . .
C2 C 0.2807(3) 0.5047(3) 0.2901(3) 0.0369(7) Uani 1 1 d . . .
H2 H 0.2367 0.5179 0.3445 0.044 Uiso 1 1 calc R . .
C3 C 0.1994(3) 0.4549(3) 0.1720(3) 0.0355(7) Uani 1 1 d . . .
H3 H 0.1005 0.4365 0.1466 0.043 Uiso 1 1 calc R . .
C4 C 0.2647(3) 0.4324(3) 0.0918(3) 0.0304(7) Uani 1 1 d . . .
H4 H 0.2098 0.3979 0.0127 0.037 Uiso 1 1 calc R . .
C5 C 0.4119(3) 0.4609(3) 0.1282(2) 0.0239(6) Uani 1 1 d . . .
H5 H 0.4554 0.4448 0.0738 0.029 Uiso 1 1 calc R . .
C6 C 0.4944(3) 0.5137(2) 0.2465(2) 0.0183(5) Uani 1 1 d . . .
C7 C 0.5940(3) 0.7395(3) 0.1360(2) 0.0314(7) Uani 1 1 d . . .
H7 H 0.5013 0.7000 0.1102 0.038 Uiso 1 1 calc R . .
C8 C 0.6186(3) 0.8456(3) 0.0851(3) 0.0428(8) Uani 1 1 d . . .
H8 H 0.5421 0.8770 0.0256 0.051 Uiso 1 1 calc R . .
C9 C 0.7555(3) 0.9048(3) 0.1220(3) 0.0349(7) Uani 1 1 d . . .
H9 H 0.7716 0.9757 0.0876 0.042 Uiso 1 1 calc R . .
C10 C 0.8687(3) 0.8578(3) 0.2106(2) 0.0304(7) Uani 1 1 d . . .
H10 H 0.9612 0.8977 0.2361 0.036 Uiso 1 1 calc R . .
C11 C 0.8458(3) 0.7522(3) 0.2616(2) 0.0254(6) Uani 1 1 d . . .
H11 H 0.9229 0.7209 0.3205 0.030 Uiso 1 1 calc R . .
C12 C 0.7069(3) 0.6923(2) 0.2251(2) 0.0184(5) Uani 1 1 d . . .
C13 C 0.7635(3) 0.4325(2) 0.2408(2) 0.0160(5) Uani 1 1 d . . .
C14 C 0.8902(2) 0.3631(2) 0.3208(2) 0.0163(5) Uani 1 1 d . . .
C15 C 0.9122(3) 0.2788(2) 0.2216(2) 0.0170(5) Uani 1 1 d . . .
C16 C 0.8140(3) 0.3074(2) 0.1115(2) 0.0197(5) Uani 1 1 d . . .
C17 C 0.8167(3) 0.2560(3) 0.0030(2) 0.0243(6) Uani 1 1 d . . .
H17 H 0.7498 0.2745 -0.0705 0.029 Uiso 1 1 calc R . .
C18 C 0.9236(3) 0.1755(3) 0.0079(2) 0.0273(6) Uani 1 1 d . . .
H18 H 0.9294 0.1409 -0.0635 0.033 Uiso 1 1 calc R . .
C19 C 1.0211(3) 0.1465(3) 0.1172(2) 0.0257(6) Uani 1 1 d . . .
H19 H 1.0910 0.0922 0.1183 0.031 Uiso 1 1 calc R . .
C20 C 1.0161(3) 0.1976(2) 0.2260(2) 0.0220(6) Uani 1 1 d . . .
H20 H 1.0811 0.1774 0.2995 0.026 Uiso 1 1 calc R . .
C21 C 0.8479(3) 0.2959(2) 0.4084(2) 0.0194(5) Uani 1 1 d . . .
H21 H 0.8405 0.3466 0.4723 0.023 Uiso 1 1 calc R . .
C22 C 0.8201(3) 0.1723(2) 0.4035(2) 0.0215(6) Uani 1 1 d . . .
H22 H 0.8321 0.1207 0.3422 0.026 Uiso 1 1 calc R . .
C23 C 0.7720(3) 0.1093(2) 0.4866(2) 0.0213(6) Uani 1 1 d . . .
C24 C 0.7337(3) -0.0208(3) 0.4661(2) 0.0279(6) Uani 1 1 d . . .
H24 H 0.7432 -0.0676 0.4011 0.033 Uiso 1 1 calc R . .
C25 C 0.6817(3) -0.0832(3) 0.5393(2) 0.0307(7) Uani 1 1 d . . .
H25 H 0.6563 -0.1702 0.5229 0.037 Uiso 1 1 calc R . .
C26 C 0.6680(3) -0.0148(3) 0.6366(2) 0.0288(6) Uani 1 1 d . . .
C27 C 0.7056(3) 0.1159(3) 0.6588(2) 0.0305(7) Uani 1 1 d . . .
H27 H 0.6959 0.1625 0.7237 0.037 Uiso 1 1 calc R . .
C28 C 0.7568(3) 0.1762(3) 0.5859(2) 0.0260(6) Uani 1 1 d . . .
H28 H 0.7819 0.2632 0.6027 0.031 Uiso 1 1 calc R . .
C29 C 0.5751(4) -0.1941(3) 0.6963(3) 0.0517(10) Uani 1 1 d . . .
H29A H 0.4995 -0.2133 0.6175 0.078 Uiso 1 1 calc R . .
H29B H 0.5402 -0.2159 0.7561 0.078 Uiso 1 1 calc R . .
H29C H 0.6550 -0.2420 0.7009 0.078 Uiso 1 1 calc R . .
N1 N 0.7213(2) 0.4002(2) 0.12659(17) 0.0198(5) Uani 1 1 d . . .
O1 O 0.75289(18) 0.58679(17) 0.43405(14) 0.0224(4) Uani 1 1 d . . .
O2 O 0.6202(2) -0.0630(2) 0.71727(19) 0.0440(6) Uani 1 1 d . . .
O3 O 1.00673(18) 0.45790(16) 0.37898(14) 0.0198(4) Uani 1 1 d . . .
H3A H 1.0673 0.4315 0.4375 0.030 Uiso 1 1 calc R . .
P1 P 0.68383(7) 0.55963(6) 0.29966(5) 0.01658(17) Uani 1 1 d . . .


_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
C1 H1 0.9300 . ?
C1 C2 1.389(4) . ?
C1 C6 1.397(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.382(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.387(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.394(3) . ?
C6 P1 1.794(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.391(4) . ?
C7 C12 1.384(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.378(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.382(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.399(4) . ?
C12 P1 1.795(3) . ?
C13 C14 1.543(3) . ?
C13 N1 1.285(3) . ?
C13 P1 1.829(2) . ?
C14 C15 1.522(3) . ?
C14 C21 1.507(3) . ?
C14 O3 1.420(3) . ?
C15 C16 1.390(3) . ?
C15 C20 1.378(4) . ?
C16 C17 1.385(3) . ?
C16 N1 1.438(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.396(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.382(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.396(3) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.321(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.471(3) . ?
C23 C24 1.391(4) . ?
C23 C28 1.402(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.390(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.381(4) . ?
C26 C27 1.397(4) . ?
C26 O2 1.371(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.370(4) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 O2 1.414(4) . ?
O1 P1 1.4933(17) . ?
O3 H3A 0.8200 . ?

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
C2 C1 H1 120.0 . . ?
C2 C1 C6 120.0(3) . . ?
C6 C1 H1 120.0 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.5(3) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(3) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 P1 117.67(19) . . ?
C5 C6 C1 119.3(2) . . ?
C5 C6 P1 123.00(19) . . ?
C8 C7 H7 119.9 . . ?
C12 C7 H7 119.9 . . ?
C12 C7 C8 120.3(3) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.5(3) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.4(3) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(2) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 119.0(2) . . ?
C7 C12 P1 123.2(2) . . ?
C11 C12 P1 117.80(19) . . ?
C14 C13 P1 123.81(16) . . ?
N1 C13 C14 115.2(2) . . ?
N1 C13 P1 120.86(18) . . ?
C15 C14 C13 98.65(18) . . ?
C21 C14 C13 110.20(19) . . ?
C21 C14 C15 116.2(2) . . ?
O3 C14 C13 105.78(19) . . ?
O3 C14 C15 111.52(19) . . ?
O3 C14 C21 112.99(18) . . ?
C16 C15 C14 107.6(2) . . ?
C20 C15 C14 131.3(2) . . ?
C20 C15 C16 120.7(2) . . ?
C15 C16 N1 112.0(2) . . ?
C17 C16 C15 121.6(2) . . ?
C17 C16 N1 126.2(2) . . ?
C16 C17 H17 121.2 . . ?
C16 C17 C18 117.5(2) . . ?
C18 C17 H17 121.2 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.0(2) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.0(2) . . ?
C20 C19 H19 119.5 . . ?
C15 C20 C19 118.2(2) . . ?
C15 C20 H20 120.9 . . ?
C19 C20 H20 120.9 . . ?
C14 C21 H21 116.7 . . ?
C22 C21 C14 126.7(2) . . ?
C22 C21 H21 116.7 . . ?
C21 C22 H22 117.1 . . ?
C21 C22 C23 125.7(2) . . ?
C23 C22 H22 117.1 . . ?
C24 C23 C22 120.5(2) . . ?
C24 C23 C28 117.0(2) . . ?
C28 C23 C22 122.5(2) . . ?
C23 C24 H24 118.8 . . ?
C25 C24 C23 122.4(3) . . ?
C25 C24 H24 118.8 . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.3(3) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 C27 119.3(2) . . ?
O2 C26 C25 126.1(3) . . ?
O2 C26 C27 114.6(3) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.8(3) . . ?
C28 C27 H27 119.6 . . ?
C23 C28 H28 119.4 . . ?
C27 C28 C23 121.3(3) . . ?
C27 C28 H28 119.4 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O2 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
O2 C29 H29C 109.5 . . ?
C13 N1 C16 106.5(2) . . ?
C26 O2 C29 117.0(3) . . ?
C14 O3 H3A 109.5 . . ?
C6 P1 C12 107.88(12) . . ?
C6 P1 C13 107.04(11) . . ?
C12 P1 C13 103.94(11) . . ?
O1 P1 C6 112.35(11) . . ?
O1 P1 C12 112.68(11) . . ?
O1 P1 C13 112.43(11) . . ?

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
C1 C2 C3 C4 1.5(5) . . . . ?
C1 C6 P1 C12 -110.8(2) . . . . ?
C1 C6 P1 C13 137.9(2) . . . . ?
C1 C6 P1 O1 14.0(2) . . . . ?
C2 C1 C6 C5 -0.4(4) . . . . ?
C2 C1 C6 P1 178.2(2) . . . . ?
C2 C3 C4 C5 -0.8(5) . . . . ?
C3 C4 C5 C6 -0.5(4) . . . . ?
C4 C5 C6 C1 1.1(4) . . . . ?
C4 C5 C6 P1 -177.3(2) . . . . ?
C5 C6 P1 C12 67.7(2) . . . . ?
C5 C6 P1 C13 -43.7(2) . . . . ?
C5 C6 P1 O1 -167.6(2) . . . . ?
C6 C1 C2 C3 -1.0(4) . . . . ?
C7 C8 C9 C10 -0.1(5) . . . . ?
C7 C12 P1 C6 -4.5(3) . . . . ?
C7 C12 P1 C13 108.9(2) . . . . ?
C7 C12 P1 O1 -129.1(2) . . . . ?
C8 C7 C12 C11 -0.7(4) . . . . ?
C8 C7 C12 P1 177.6(2) . . . . ?
C8 C9 C10 C11 0.3(5) . . . . ?
C9 C10 C11 C12 -0.8(4) . . . . ?
C10 C11 C12 C7 0.9(4) . . . . ?
C10 C11 C12 P1 -177.4(2) . . . . ?
C11 C12 P1 C6 173.81(19) . . . . ?
C11 C12 P1 C13 -72.8(2) . . . . ?
C11 C12 P1 O1 49.2(2) . . . . ?
C12 C7 C8 C9 0.3(5) . . . . ?
C13 C14 C15 C16 1.7(2) . . . . ?
C13 C14 C15 C20 174.0(3) . . . . ?
C13 C14 C21 C22 107.0(3) . . . . ?
C14 C13 N1 C16 -1.4(3) . . . . ?
C14 C13 P1 C6 -125.10(19) . . . . ?
C14 C13 P1 C12 120.9(2) . . . . ?
C14 C13 P1 O1 -1.3(2) . . . . ?
C14 C15 C16 C17 173.2(2) . . . . ?
C14 C15 C16 N1 -2.7(3) . . . . ?
C14 C15 C20 C19 -170.5(2) . . . . ?
C14 C21 C22 C23 -176.7(2) . . . . ?
C15 C14 C21 C22 -4.2(4) . . . . ?
C15 C16 C17 C18 -1.0(4) . . . . ?
C15 C16 N1 C13 2.6(3) . . . . ?
C16 C15 C20 C19 0.9(4) . . . . ?
C16 C17 C18 C19 1.2(4) . . . . ?
C17 C16 N1 C13 -173.0(2) . . . . ?
C17 C18 C19 C20 -0.4(4) . . . . ?
C18 C19 C20 C15 -0.7(4) . . . . ?
C20 C15 C16 C17 -0.1(4) . . . . ?
C20 C15 C16 N1 -176.0(2) . . . . ?
C21 C14 C15 C16 119.4(2) . . . . ?
C21 C14 C15 C20 -68.3(3) . . . . ?
C21 C22 C23 C24 174.2(3) . . . . ?
C21 C22 C23 C28 -3.2(4) . . . . ?
C22 C23 C24 C25 -177.2(2) . . . . ?
C22 C23 C28 C27 177.1(3) . . . . ?
C23 C24 C25 C26 -0.4(4) . . . . ?
C24 C23 C28 C27 -0.4(4) . . . . ?
C24 C25 C26 C27 0.5(4) . . . . ?
C24 C25 C26 O2 -179.2(3) . . . . ?
C25 C26 C27 C28 -0.6(4) . . . . ?
C25 C26 O2 C29 -2.8(4) . . . . ?
C26 C27 C28 C23 0.5(4) . . . . ?
C27 C26 O2 C29 177.5(3) . . . . ?
C28 C23 C24 C25 0.4(4) . . . . ?
N1 C13 C14 C15 -0.1(3) . . . . ?
N1 C13 C14 C21 -122.3(2) . . . . ?
N1 C13 C14 O3 115.2(2) . . . . ?
N1 C13 P1 C6 59.1(2) . . . . ?
N1 C13 P1 C12 -55.0(2) . . . . ?
N1 C13 P1 O1 -177.11(19) . . . . ?
N1 C16 C17 C18 174.3(2) . . . . ?
O2 C26 C27 C28 179.2(3) . . . . ?
O3 C14 C15 C16 -109.1(2) . . . . ?
O3 C14 C15 C20 63.2(3) . . . . ?
O3 C14 C21 C22 -135.0(3) . . . . ?
P1 C13 C14 C15 -176.19(17) . . . . ?
P1 C13 C14 C21 61.6(3) . . . . ?
P1 C13 C14 O3 -60.8(2) . . . . ?
P1 C13 N1 C16 174.76(17) . . . . ?

_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.513
_oxdiff_exptl_absorpt_empirical_full_min 0.654

####################################################################### 
# 
# 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_exp_1357
_database_code_depnum_ccdc_archive 'CCDC 2334873'
loop_
_audit_author_name
_audit_author_address
'Yong Liu'
;Shangdong Normal University
China
;
_audit_update_record             
;
2024-02-23 deposited with the CCDC.	2024-06-16 downloaded from the CCDC.
;
_audit_creation_date             2023-04-06
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C29 H24 N O3 P, 0.6(C H2 Cl2)'
_chemical_formula_sum            'C29.60 H25.20 Cl1.20 N O3 P'
_chemical_formula_weight         516.42
_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'
Cl Cl 0.3639 0.7018 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   9.9338(7)
_cell_length_b                   11.4115(6)
_cell_length_c                   13.4261(9)
_cell_angle_alpha                91.104(5)
_cell_angle_beta                 99.247(6)
_cell_angle_gamma                107.898(5)
_cell_volume                     1425.67(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3414
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      70.5820
_cell_measurement_theta_min      6.6860
_exptl_absorpt_coefficient_mu    2.123
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             538
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10015
_diffrn_reflns_theta_full        67.07
_diffrn_reflns_theta_max         67.08
_diffrn_reflns_theta_min         4.75
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0793
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9759
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  12.00   1.00    1.00    --    0.00 104.00 -64.00   31
  2  ω     11.00  82.00   1.00    2.00    --   54.00-104.00-165.00   71
  3  ω     70.00  96.00   1.00    2.00    --  108.00-104.00-165.00   26
  4  ω    104.00 169.00   1.00    2.00    --  108.00 104.00 -64.00   65
  5  ω    -21.00   7.00   1.00    1.00    --    0.00 -77.00 150.00   28
  6  ω    -16.00  24.00   1.00    1.00    --    0.00 -77.00  90.00   40
  7  ω     -4.00  21.00   1.00    1.00    --    0.00 -77.00-180.00   25
  8  ω    -13.00  40.00   1.00    1.00    --    0.00  77.00  60.00   53
  9  ω     89.00 115.00   1.00    2.00    --   54.00  57.00-120.00   26
 10  ω    -16.00  57.00   1.00    2.00    --   54.00 -77.00-120.00   73
 11  ω     19.00  74.00   1.00    2.00    --   54.00 -57.00  90.00   55
 12  ω    -19.00  98.00   1.00    2.00    --   54.00 -19.00 -90.00  117
 13  ω     42.00 122.00   1.00    2.00    --   54.00  57.00  90.00   80
 14  ω     38.00 103.00   1.00    2.00    --   54.00-125.00  60.00   65
 15  ω     33.00  64.00   1.00    2.00    --   54.00-125.00   0.00   31
 16  ω     87.00 174.00   1.00    2.00    --  108.00  50.00 -90.00   87
 17  ω     36.00 109.00   1.00    2.00    --  108.00-111.00 150.00   73
 18  ω    105.00 177.00   1.00    2.00    --  108.00 111.00   0.00   72
 19  ω    107.00 134.00   1.00    2.00    --  108.00  77.00 -90.00   27
 20  ω    120.00 146.00   1.00    2.00    --  108.00 111.00 -30.00   26
 21  ω     54.00 125.00   1.00    2.00    --  108.00 -50.00 -30.00   71
 22  ω    108.00 174.00   1.00    2.00    --  108.00  77.00 -30.00   66
 23  ω    110.00 137.00   1.00    2.00    --  108.00 178.00-180.00   27
 24  ω     67.00  93.00   1.00    2.00    --  108.00 178.00-180.00   26
 25  ω     71.00 105.00   1.00    2.00    --  108.00-111.00 -60.00   34
 26  ω     77.00 123.00   1.00    2.00    --  108.00 -50.00-120.00   46
 27  ω     81.00 106.00   1.00    2.00    --  108.00-111.00 -30.00   25
 28  ω    150.00 175.00   1.00    2.00    --  108.00 111.00 -30.00   25
 29  ω     49.00 107.00   1.00    2.00    --  108.00 -91.00   0.00   58
 30  ω     44.00  69.00   1.00    2.00    --  108.00 -50.00-120.00   25
 31  ω     37.00  71.00   1.00    2.00    --  108.00-111.00 -30.00   34
 32  ω    124.00 163.00   1.00    2.00    --  108.00  50.00 120.00   39
 33  ω     36.00  62.00   1.00    2.00    --  108.00 -91.00 150.00   26
 34  ω     70.00  96.00   1.00    2.00    --  108.00 -50.00-180.00   26
 35  ω     75.00 151.00   1.00    2.00    --  108.00  25.00  60.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1593984000
_diffrn_orient_matrix_UB_12      0.0288603000
_diffrn_orient_matrix_UB_13      0.0478988000
_diffrn_orient_matrix_UB_21      -0.0325846000
_diffrn_orient_matrix_UB_22      0.0389986000
_diffrn_orient_matrix_UB_23      0.1016718000
_diffrn_orient_matrix_UB_31      -0.0304903000
_diffrn_orient_matrix_UB_32      -0.1337174000
_diffrn_orient_matrix_UB_33      0.0309258000
_diffrn_oxdiff_digest_frames     
;
0192709b5a6f92c48f1d603c06eaebf1070002832b7
;
_diffrn_oxdiff_digest_hkl        
;
01743002a3073f09793c1e19647de681d02887
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4118
_reflns_number_total             5070
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         5070
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0677
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1196P)²+1.4681P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1921
_refine_ls_wR_factor_ref         0.2079
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1'-C30' = Cl2'-C30'
 1.7 with sigma of 0.01
 Cl1-C30 = Cl2-C30
 1.7 with sigma of 0.01
 Cl1'-Cl2' \\sim Cl1-Cl2
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(Cl1) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C30') = Uanis(C30)
Uanis(Cl2') = Uanis(Cl1')
4. Others
 Fixed Sof: C30(0.5) H30A(0.5) H30B(0.5) Cl2(0.5) Cl1(0.5) Cl1'(0.1) Cl2'(0.1)
 C30'(0.1) H30C(0.1) H30D(0.1)
5.a Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C30'(H30C,H30D)
5.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C22(H22), C10(H10), C9(H9), C18(H18), C24(H24), C20(H20), C19(H19),
 C12(H12), C21(H21), C16(H16), C2(H2), C5(H5), C15(H15), C25(H25), C13(H13),
 C28(H28), C26(H26), C3(H3), C4(H4), C27(H27)
5.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.37764(8) 0.66027(6) 0.58360(5) 0.0210(2) Uani 1 1 d . . .
O1 O 0.3350(2) 0.53119(18) 0.53792(16) 0.0272(5) Uani 1 1 d . . .
O2 O 0.6050(2) 0.95407(19) 0.64160(18) 0.0333(5) Uani 1 1 d . . .
N1 N 0.6414(3) 0.6632(2) 0.58091(19) 0.0255(6) Uani 1 1 d . . .
H1 H 0.6144 0.5867 0.5592 0.031 Uiso 1 1 calc R . .
O3 O 0.6607(3) 0.9403(3) -0.00129(19) 0.0515(7) Uani 1 1 d . . .
C23 C 0.2470(3) 0.7348(3) 0.5346(2) 0.0224(6) Uani 1 1 d . . .
C7 C 0.5581(3) 0.7473(3) 0.5574(2) 0.0229(6) Uani 1 1 d . . .
C29 C 0.3944(3) 0.6634(3) 0.7196(2) 0.0252(6) Uani 1 1 d . . .
C22 C 0.1157(3) 0.6556(3) 0.4836(2) 0.0290(7) Uani 1 1 d . . .
H22 H 0.1023 0.5715 0.4747 0.035 Uiso 1 1 calc R . .
C11 C 0.6247(3) 0.7986(3) 0.2805(2) 0.0279(7) Uani 1 1 d . . .
C10 C 0.6170(3) 0.7535(3) 0.3816(2) 0.0253(6) Uani 1 1 d . . .
H10 H 0.6626 0.6950 0.3993 0.030 Uiso 1 1 calc R . .
C9 C 0.5515(3) 0.7876(3) 0.4505(2) 0.0250(6) Uani 1 1 d . . .
H9 H 0.4978 0.8400 0.4316 0.030 Uiso 1 1 calc R . .
C6 C 0.7686(3) 0.7236(3) 0.6425(2) 0.0261(6) Uani 1 1 d . . .
C1 C 0.7784(3) 0.8439(3) 0.6721(2) 0.0285(7) Uani 1 1 d . . .
C8 C 0.6444(3) 0.8649(3) 0.6293(2) 0.0253(6) Uani 1 1 d . . .
C18 C 0.2670(3) 0.8612(3) 0.5467(2) 0.0287(7) Uani 1 1 d . . .
H18 H 0.3540 0.9149 0.5803 0.034 Uiso 1 1 calc R . .
C24 C 0.3689(3) 0.7542(3) 0.7772(2) 0.0297(7) Uani 1 1 d . . .
H24 H 0.3482 0.8203 0.7463 0.036 Uiso 1 1 calc R . .
C20 C 0.0254(4) 0.8270(3) 0.4585(3) 0.0369(8) Uani 1 1 d . . .
H20 H -0.0486 0.8582 0.4336 0.044 Uiso 1 1 calc R . .
C19 C 0.1557(4) 0.9057(3) 0.5080(3) 0.0350(8) Uani 1 1 d . . .
H19 H 0.1690 0.9899 0.5154 0.042 Uiso 1 1 calc R . .
C12 C 0.5453(4) 0.8744(3) 0.2385(2) 0.0346(7) Uani 1 1 d . . .
H12 H 0.4831 0.8957 0.2750 0.041 Uiso 1 1 calc R . .
C14 C 0.6531(4) 0.8881(3) 0.0892(2) 0.0366(8) Uani 1 1 d . . .
C21 C 0.0053(4) 0.7017(3) 0.4461(3) 0.0372(8) Uani 1 1 d . . .
H21 H -0.0822 0.6485 0.4127 0.045 Uiso 1 1 calc R . .
C16 C 0.7154(4) 0.7681(3) 0.2229(3) 0.0334(7) Uani 1 1 d . . .
H16 H 0.7675 0.7168 0.2484 0.040 Uiso 1 1 calc R . .
C2 C 0.9033(4) 0.9225(3) 0.7333(3) 0.0397(8) Uani 1 1 d . . .
H2 H 0.9105 1.0034 0.7520 0.048 Uiso 1 1 calc R . .
C5 C 0.8810(3) 0.6758(3) 0.6758(3) 0.0351(7) Uani 1 1 d . . .
H5 H 0.8746 0.5949 0.6578 0.042 Uiso 1 1 calc R . .
C15 C 0.7301(4) 0.8124(3) 0.1280(3) 0.0388(8) Uani 1 1 d . . .
H15 H 0.7917 0.7909 0.0910 0.047 Uiso 1 1 calc R . .
C25 C 0.3743(4) 0.7467(3) 0.8808(3) 0.0368(8) Uani 1 1 d . . .
H25 H 0.3560 0.8072 0.9189 0.044 Uiso 1 1 calc R . .
C13 C 0.5582(4) 0.9173(3) 0.1445(3) 0.0380(8) Uani 1 1 d . . .
H13 H 0.5036 0.9661 0.1175 0.046 Uiso 1 1 calc R . .
C28 C 0.4279(5) 0.5660(3) 0.7663(3) 0.0445(9) Uani 1 1 d . . .
H28 H 0.4462 0.5054 0.7283 0.053 Uiso 1 1 calc R . .
C26 C 0.4071(5) 0.6490(4) 0.9275(3) 0.0486(10) Uani 1 1 d . . .
H26 H 0.4108 0.6440 0.9969 0.058 Uiso 1 1 calc R . .
C3 C 1.0141(4) 0.8765(4) 0.7646(3) 0.0504(10) Uani 1 1 d . . .
H3 H 1.0981 0.9268 0.8046 0.061 Uiso 1 1 calc R . .
C4 C 1.0018(4) 0.7547(4) 0.7367(3) 0.0482(10) Uani 1 1 d . . .
H4 H 1.0779 0.7254 0.7600 0.058 Uiso 1 1 calc R . .
C27 C 0.4338(6) 0.5596(4) 0.8710(3) 0.0587(12) Uani 1 1 d . . .
H27 H 0.4561 0.4944 0.9025 0.070 Uiso 1 1 calc R . .
C17 C 0.7442(6) 0.9032(5) -0.0657(3) 0.0662(13) Uani 1 1 d . . .
H17A H 0.8438 0.9320 -0.0348 0.099 Uiso 1 1 calc R . .
H17B H 0.7322 0.9380 -0.1298 0.099 Uiso 1 1 calc R . .
H17C H 0.7127 0.8148 -0.0758 0.099 Uiso 1 1 calc R . .
C30 C 0.1280(13) 0.6906(12) 0.2070(9) 0.121(5) Uani 0.50 1 d PDU A 1
H30A H 0.1432 0.7436 0.2678 0.145 Uiso 0.50 1 calc PR A 1
H30B H 0.2060 0.6554 0.2129 0.145 Uiso 0.50 1 calc PR A 1
Cl2 Cl 0.1359(4) 0.7796(3) 0.1049(3) 0.1078(11) Uani 0.50 1 d PDU A 1
Cl1 Cl -0.0333(4) 0.5709(3) 0.2008(3) 0.0889(9) Uani 0.50 1 d PDU A 1
Cl1' Cl 0.229(3) 0.611(2) 0.1988(19) 0.154(7) Uani 0.10 1 d PD B 2
Cl2' Cl -0.004(2) 0.638(2) 0.0458(19) 0.154(7) Uani 0.10 1 d PD B 2
C30' C 0.157(5) 0.704(2) 0.124(5) 0.121(5) Uani 0.10 1 d PD B 2
H30C H 0.2265 0.7445 0.0826 0.145 Uiso 0.10 1 calc PR B 2
H30D H 0.1463 0.7676 0.1682 0.145 Uiso 0.10 1 calc PR 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
P1 O1 1.491(2) . ?
P1 C23 1.807(3) . ?
P1 C7 1.856(3) . ?
P1 C29 1.806(3) . ?
O2 C8 1.214(4) . ?
N1 H1 0.8600 . ?
N1 C7 1.456(4) . ?
N1 C6 1.365(4) . ?
O3 C14 1.367(4) . ?
O3 C17 1.431(5) . ?
C23 C22 1.397(4) . ?
C23 C18 1.397(4) . ?
C7 C9 1.513(4) . ?
C7 C8 1.564(4) . ?
C29 C24 1.389(4) . ?
C29 C28 1.388(4) . ?
C22 H22 0.9300 . ?
C22 C21 1.385(4) . ?
C11 C10 1.466(4) . ?
C11 C12 1.409(4) . ?
C11 C16 1.392(4) . ?
C10 H10 0.9300 . ?
C10 C9 1.328(4) . ?
C9 H9 0.9300 . ?
C6 C1 1.392(4) . ?
C6 C5 1.402(4) . ?
C1 C8 1.455(4) . ?
C1 C2 1.407(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.386(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.388(5) . ?
C20 H20 0.9300 . ?
C20 C19 1.382(5) . ?
C20 C21 1.385(5) . ?
C19 H19 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.374(5) . ?
C14 C15 1.378(5) . ?
C14 C13 1.400(5) . ?
C21 H21 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.392(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.371(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.382(5) . ?
C15 H15 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.388(5) . ?
C13 H13 0.9300 . ?
C28 H28 0.9300 . ?
C28 C27 1.402(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.374(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.396(6) . ?
C4 H4 0.9300 . ?
C27 H27 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 Cl2 1.719(9) . ?
C30 Cl1 1.745(9) . ?
Cl1' C30' 1.707(10) . ?
Cl2' C30' 1.710(10) . ?
C30' H30C 0.9700 . ?
C30' H30D 0.9700 . ?

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 C23 110.82(13) . . ?
O1 P1 C7 109.21(12) . . ?
O1 P1 C29 111.14(13) . . ?
C23 P1 C7 110.77(13) . . ?
C29 P1 C23 108.69(14) . . ?
C29 P1 C7 106.12(13) . . ?
C7 N1 H1 125.0 . . ?
C6 N1 H1 125.0 . . ?
C6 N1 C7 110.0(2) . . ?
C14 O3 C17 117.1(3) . . ?
C22 C23 P1 115.2(2) . . ?
C18 C23 P1 125.2(2) . . ?
C18 C23 C22 119.5(3) . . ?
N1 C7 P1 103.67(19) . . ?
N1 C7 C9 114.7(2) . . ?
N1 C7 C8 103.3(2) . . ?
C9 C7 P1 112.0(2) . . ?
C9 C7 C8 106.7(2) . . ?
C8 C7 P1 116.35(19) . . ?
C24 C29 P1 123.2(2) . . ?
C28 C29 P1 117.0(2) . . ?
C28 C29 C24 119.7(3) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 C23 120.4(3) . . ?
C21 C22 H22 119.8 . . ?
C12 C11 C10 122.7(3) . . ?
C16 C11 C10 119.7(3) . . ?
C16 C11 C12 117.6(3) . . ?
C11 C10 H10 116.7 . . ?
C9 C10 C11 126.7(3) . . ?
C9 C10 H10 116.7 . . ?
C7 C9 H9 117.7 . . ?
C10 C9 C7 124.6(3) . . ?
C10 C9 H9 117.7 . . ?
N1 C6 C1 112.4(3) . . ?
N1 C6 C5 126.7(3) . . ?
C1 C6 C5 120.9(3) . . ?
C6 C1 C8 108.3(3) . . ?
C6 C1 C2 121.0(3) . . ?
C2 C1 C8 130.7(3) . . ?
O2 C8 C7 125.3(3) . . ?
O2 C8 C1 129.6(3) . . ?
C1 C8 C7 105.0(2) . . ?
C23 C18 H18 120.4 . . ?
C19 C18 C23 119.3(3) . . ?
C19 C18 H18 120.4 . . ?
C29 C24 H24 119.9 . . ?
C25 C24 C29 120.3(3) . . ?
C25 C24 H24 119.9 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.8(3) . . ?
C21 C20 H20 120.1 . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.1(3) . . ?
C20 C19 H19 119.4 . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.0(3) . . ?
C13 C12 H12 119.5 . . ?
O3 C14 C15 125.5(3) . . ?
O3 C14 C13 114.8(3) . . ?
C15 C14 C13 119.7(3) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 C22 119.9(3) . . ?
C20 C21 H21 120.0 . . ?
C11 C16 H16 119.1 . . ?
C11 C16 C15 121.7(3) . . ?
C15 C16 H16 119.1 . . ?
C1 C2 H2 121.0 . . ?
C3 C2 C1 118.1(3) . . ?
C3 C2 H2 121.0 . . ?
C6 C5 H5 121.6 . . ?
C4 C5 C6 116.8(3) . . ?
C4 C5 H5 121.6 . . ?
C14 C15 C16 119.7(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.1(3) . . ?
C26 C25 H25 120.0 . . ?
C12 C13 C14 120.3(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C29 C28 H28 120.3 . . ?
C29 C28 C27 119.5(3) . . ?
C27 C28 H28 120.3 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.9(3) . . ?
C27 C26 H26 120.1 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.5(3) . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 122.7(3) . . ?
C5 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
C28 C27 H27 119.7 . . ?
C26 C27 C28 120.5(3) . . ?
C26 C27 H27 119.7 . . ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H30A C30 H30B 107.6 . . ?
Cl2 C30 H30A 108.6 . . ?
Cl2 C30 H30B 108.6 . . ?
Cl2 C30 Cl1 114.7(6) . . ?
Cl1 C30 H30A 108.6 . . ?
Cl1 C30 H30B 108.6 . . ?
Cl1' C30' Cl2' 118.4(11) . . ?
Cl1' C30' H30C 107.7 . . ?
Cl1' C30' H30D 107.7 . . ?
Cl2' C30' H30C 107.7 . . ?
Cl2' C30' H30D 107.7 . . ?
H30C C30' H30D 107.1 . . ?

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 C23 C22 C21 177.5(3) . . . . ?
P1 C23 C18 C19 -177.9(2) . . . . ?
P1 C7 C9 C10 -119.1(3) . . . . ?
P1 C7 C8 O2 -59.5(4) . . . . ?
P1 C7 C8 C1 122.6(2) . . . . ?
P1 C29 C24 C25 175.7(3) . . . . ?
P1 C29 C28 C27 -176.2(3) . . . . ?
O1 P1 C23 C22 14.6(3) . . . . ?
O1 P1 C23 C18 -167.3(2) . . . . ?
O1 P1 C7 N1 -45.8(2) . . . . ?
O1 P1 C7 C9 78.4(2) . . . . ?
O1 P1 C7 C8 -158.5(2) . . . . ?
O1 P1 C29 C24 -150.2(3) . . . . ?
O1 P1 C29 C28 26.7(3) . . . . ?
N1 C7 C9 C10 -1.3(4) . . . . ?
N1 C7 C8 O2 -172.4(3) . . . . ?
N1 C7 C8 C1 9.7(3) . . . . ?
N1 C6 C1 C8 1.9(4) . . . . ?
N1 C6 C1 C2 -178.0(3) . . . . ?
N1 C6 C5 C4 178.8(3) . . . . ?
O3 C14 C15 C16 178.1(3) . . . . ?
O3 C14 C13 C12 -177.4(3) . . . . ?
C23 P1 C7 N1 -168.15(18) . . . . ?
C23 P1 C7 C9 -44.0(2) . . . . ?
C23 P1 C7 C8 79.2(2) . . . . ?
C23 P1 C29 C24 -28.0(3) . . . . ?
C23 P1 C29 C28 148.9(3) . . . . ?
C23 C22 C21 C20 0.5(5) . . . . ?
C23 C18 C19 C20 0.5(5) . . . . ?
C7 P1 C23 C22 135.9(2) . . . . ?
C7 P1 C23 C18 -45.9(3) . . . . ?
C7 P1 C29 C24 91.2(3) . . . . ?
C7 P1 C29 C28 -91.9(3) . . . . ?
C7 N1 C6 C1 4.9(3) . . . . ?
C7 N1 C6 C5 -175.5(3) . . . . ?
C29 P1 C23 C22 -107.8(2) . . . . ?
C29 P1 C23 C18 70.3(3) . . . . ?
C29 P1 C7 N1 74.0(2) . . . . ?
C29 P1 C7 C9 -161.8(2) . . . . ?
C29 P1 C7 C8 -38.6(2) . . . . ?
C29 C24 C25 C26 0.8(5) . . . . ?
C29 C28 C27 C26 -0.1(7) . . . . ?
C22 C23 C18 C19 0.2(5) . . . . ?
C11 C10 C9 C7 -174.0(3) . . . . ?
C11 C12 C13 C14 -1.2(5) . . . . ?
C11 C16 C15 C14 -0.2(5) . . . . ?
C10 C11 C12 C13 178.4(3) . . . . ?
C10 C11 C16 C15 -177.7(3) . . . . ?
C9 C7 C8 O2 66.3(4) . . . . ?
C9 C7 C8 C1 -111.6(3) . . . . ?
C6 N1 C7 P1 -130.8(2) . . . . ?
C6 N1 C7 C9 106.8(3) . . . . ?
C6 N1 C7 C8 -9.0(3) . . . . ?
C6 C1 C8 O2 174.9(3) . . . . ?
C6 C1 C8 C7 -7.3(3) . . . . ?
C6 C1 C2 C3 -1.2(5) . . . . ?
C6 C5 C4 C3 -0.1(6) . . . . ?
C1 C6 C5 C4 -1.6(5) . . . . ?
C1 C2 C3 C4 -0.5(6) . . . . ?
C8 C7 C9 C10 112.5(3) . . . . ?
C8 C1 C2 C3 178.8(3) . . . . ?
C18 C23 C22 C21 -0.7(5) . . . . ?
C24 C29 C28 C27 0.8(6) . . . . ?
C24 C25 C26 C27 -0.1(6) . . . . ?
C19 C20 C21 C22 0.2(6) . . . . ?
C12 C11 C10 C9 -8.6(5) . . . . ?
C12 C11 C16 C15 1.3(5) . . . . ?
C21 C20 C19 C18 -0.7(5) . . . . ?
C16 C11 C10 C9 170.3(3) . . . . ?
C16 C11 C12 C13 -0.6(5) . . . . ?
C2 C1 C8 O2 -5.1(6) . . . . ?
C2 C1 C8 C7 172.7(3) . . . . ?
C2 C3 C4 C5 1.2(7) . . . . ?
C5 C6 C1 C8 -177.7(3) . . . . ?
C5 C6 C1 C2 2.3(5) . . . . ?
C15 C14 C13 C12 2.2(5) . . . . ?
C25 C26 C27 C28 -0.2(7) . . . . ?
C13 C14 C15 C16 -1.6(5) . . . . ?
C28 C29 C24 C25 -1.1(5) . . . . ?
C17 O3 C14 C15 6.8(5) . . . . ?
C17 O3 C14 C13 -173.5(4) . . . . ?

_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.183
_oxdiff_exptl_absorpt_empirical_full_min 0.849

