# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_b-2-41
_database_code_depnum_ccdc_archive 'CCDC 2032156'
loop_
_audit_author_name
_audit_author_address
'Tianlei Li'
;Peking Union Medical College and Chinese Academy of Medical Sciences
China
;
_audit_update_record             
;
2020-09-15 deposited with the CCDC.	2020-12-30 downloaded from the CCDC.
;
_audit_creation_date             2019-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C31 H22 N3 O4 P, C H4 O'
_chemical_formula_sum            'C32 H26 N3 O5 P'
_chemical_formula_weight         563.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 N1 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.3471(8)
_cell_length_b                   19.4565(10)
_cell_length_c                   14.7658(9)
_cell_angle_alpha                90
_cell_angle_beta                 107.958(7)
_cell_angle_gamma                90
_cell_volume                     2827.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4443
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.6770
_cell_measurement_theta_min      3.8560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.247
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19240
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.938
_diffrn_reflns_theta_min         3.881
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4674
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  13.00   1.00    2.50    --  -42.08  77.00  30.00   28
  2  ω     90.00 116.00   1.00    2.50    --   42.08  38.00 120.00   26
  3  ω    -23.00  70.00   1.00    2.50    --   42.08 -57.00 -90.00   93
  4  ω     27.00  80.00   1.00    2.50    --   42.08  38.00 120.00   53
  5  ω    139.00 166.00   1.00    6.50    --   92.50  77.00  30.00   27
  6  ω     90.00 116.00   1.00    6.50    --   92.50 -45.00 150.00   26
  7  ω    119.00 145.00   1.00    6.50    --   92.50  45.00  90.00   26
  8  ω     20.00  88.00   1.00    6.50    --   92.50-125.00-120.00   68
  9  ω     87.00 113.00   1.00    6.50    --   92.50  77.00  30.00   26
 10  ω     19.00  72.00   1.00    6.50    --   92.50-125.00  30.00   53
 11  ω     75.00 134.00   1.00    6.50    --   92.50 125.00 -30.00   59
 12  ω     22.00  88.00   1.00    6.50    --   92.50-125.00  90.00   66
 13  ω     21.00  63.00   1.00    6.50    --   92.50-125.00 120.00   42
 14  ω     36.00  67.00   1.00    6.50    --   92.50 -91.00 157.03   31
 15  ω    135.00 160.00   1.00    6.50    --   92.50  61.00-150.00   25
 16  ω     83.00 130.00   1.00    6.50    --   92.50 -91.00 157.03   47
 17  ω     92.00 164.00   1.00    6.50    --   92.50  61.00  90.00   72
 18  ω     32.00  62.00   1.00    6.50    --   92.50 -61.00   0.00   30
 19  ω     78.00 118.00   1.00    6.50    --   92.50 -61.00   0.00   40
 20  ω     50.00  77.00   1.00    6.50    --   92.50 -15.00  90.00   27
 21  ω    106.00 133.00   1.00    6.50    --   92.50 -15.00  90.00   27
 22  ω     90.00 116.00   1.00    6.50    --   92.50 125.00 120.00   26
 23  ω     89.00 141.00   1.00    6.50    --   92.50  61.00 120.00   52
 24  ω     28.00  59.00   1.00    6.50    --   92.50 -45.00 120.00   31
 25  ω     87.00 113.00   1.00    6.50    --   92.50 -45.00 120.00   26
 26  ω     79.00 104.00   1.00    6.50    --   92.50  45.00  90.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0470680000
_diffrn_orient_matrix_UB_12      0.0257617000
_diffrn_orient_matrix_UB_13      -0.1036344000
_diffrn_orient_matrix_UB_21      0.1099907000
_diffrn_orient_matrix_UB_22      0.0563366000
_diffrn_orient_matrix_UB_23      0.0261870000
_diffrn_orient_matrix_UB_31      0.1010762000
_diffrn_orient_matrix_UB_32      -0.0493113000
_diffrn_orient_matrix_UB_33      -0.0243099000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3517
_reflns_number_total             5006
_reflns_odcompleteness_completeness 98.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5006
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0622
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          3.923
_refine_ls_shift/su_mean         0.093
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1132P)²+0.7926P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1767
_refine_ls_wR_factor_ref         0.2015
_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 C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C4(H4), C7(H7), C2(H2), C6(H6), C33(H33), C17(H17), C18(H18),
 C39(H39), C38(H38), C23(H23), C37(H37), C29(H29), C32(H32), C21(H21), C30(H30),
  C31(H31), C36(H36), C22(H22), C35(H35)
2.c Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C)
2.d Idealised tetrahedral OH refined as rotating group:
 O40(H40)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P12 P 0.69588(8) 0.24860(4) 0.28253(5) 0.0630(3) Uani 1 1 d . . . . .
O13 O 0.6655(3) 0.22387(13) 0.36869(16) 0.0851(7) Uani 1 1 d . . . . .
O27 O 1.2339(2) 0.41758(12) 0.37822(16) 0.0822(7) Uani 1 1 d . . . . .
O26 O 1.0766(3) 0.51373(16) 0.7820(2) 0.1148(10) Uani 1 1 d . . . . .
N10 N 1.0641(2) 0.33869(12) 0.34703(16) 0.0584(6) Uani 1 1 d . . . . .
C28 C 0.6206(3) 0.33060(16) 0.2425(2) 0.0668(8) Uani 1 1 d . . . . .
N24 N 1.0327(3) 0.45989(16) 0.7436(2) 0.0787(8) Uani 1 1 d . . . . .
C8 C 1.1065(3) 0.41076(13) 0.48670(19) 0.0556(6) Uani 1 1 d . . . . .
C19 C 1.3368(6) 0.1590(4) 0.2691(7) 0.157(4) Uani 1 1 d . . . . .
H19 H 1.3747 0.1364 0.2279 0.188 Uiso 1 1 calc R . . . .
O25 O 0.9726(4) 0.41845(17) 0.7768(2) 0.1171(10) Uani 1 1 d . . . . .
C3 C 1.0009(3) 0.37757(13) 0.50974(19) 0.0538(6) Uani 1 1 d . . . . .
C34 C 0.6368(3) 0.19047(14) 0.1834(2) 0.0597(7) Uani 1 1 d . . . . .
C5 C 1.0564(3) 0.44381(14) 0.6527(2) 0.0610(7) Uani 1 1 d . . . . .
C1 C 0.9541(3) 0.30828(14) 0.3677(2) 0.0586(7) Uani 1 1 d . . . . .
C4 C 0.9775(3) 0.39438(15) 0.5954(2) 0.0604(7) Uani 1 1 d . . . . .
H4 H 0.9093 0.3724 0.6132 0.072 Uiso 1 1 calc R . . . .
C9 C 1.1412(3) 0.39130(15) 0.4013(2) 0.0613(7) Uani 1 1 d . . . . .
C7 C 1.1839(3) 0.46116(15) 0.5469(2) 0.0641(7) Uani 1 1 d . . . . .
H7 H 1.2531 0.4833 0.5304 0.077 Uiso 1 1 calc R . . . .
C11 C 0.8752(3) 0.25510(16) 0.2973(2) 0.0664(8) Uani 1 1 d . . . . .
H11A H 0.9162 0.2105 0.3171 0.080 Uiso 1 1 calc R . . . .
H11B H 0.8859 0.2652 0.2357 0.080 Uiso 1 1 calc R . . . .
C2 C 0.9221(3) 0.32674(15) 0.4458(2) 0.0603(7) Uani 1 1 d . . . . .
H2 H 0.8482 0.3064 0.4586 0.072 Uiso 1 1 calc R . . . .
C14 C 1.1164(3) 0.30762(17) 0.2769(2) 0.0699(8) Uani 1 1 d . . . . .
N16 N 1.2263(3) 0.22489(16) 0.3964(3) 0.0938(10) Uani 1 1 d . . . . .
C15 C 1.1995(3) 0.24881(19) 0.3051(3) 0.0808(11) Uani 1 1 d . . . . .
C6 C 1.1589(3) 0.47828(15) 0.6298(2) 0.0672(8) Uani 1 1 d . . . . .
H6 H 1.2094 0.5122 0.6696 0.081 Uiso 1 1 calc R . . . .
C20 C 1.2510(4) 0.2178(2) 0.2364(4) 0.1076(17) Uani 1 1 d . . . . .
C33 C 0.6637(4) 0.37321(16) 0.1823(3) 0.0781(9) Uani 1 1 d . . . . .
H33 H 0.7394 0.3610 0.1646 0.094 Uiso 1 1 calc R . . . .
C17 C 1.3052(5) 0.1705(2) 0.4201(5) 0.1273(19) Uani 1 1 d . . . . .
H17 H 1.3241 0.1535 0.4817 0.153 Uiso 1 1 calc R . . . .
C41 C 0.7043(8) 0.4051(3) 0.9561(5) 0.142(2) Uani 1 1 d . . . . .
H41A H 0.6714 0.4190 1.0073 0.213 Uiso 1 1 calc GR . . . .
H41B H 0.6777 0.3584 0.9389 0.213 Uiso 1 1 calc GR . . . .
H41C H 0.6664 0.4344 0.9021 0.213 Uiso 1 1 calc GR . . . .
C18 C 1.3621(7) 0.1368(3) 0.3580(8) 0.165(4) Uani 1 1 d . . . . .
H18 H 1.4179 0.0988 0.3789 0.198 Uiso 1 1 calc R . . . .
C39 C 0.6532(4) 0.12134(16) 0.1988(2) 0.0788(9) Uani 1 1 d . . . . .
H39 H 0.6946 0.1054 0.2603 0.095 Uiso 1 1 calc R . . . .
C38 C 0.6100(4) 0.07467(17) 0.1253(3) 0.0877(11) Uani 1 1 d . . . . .
H38 H 0.6246 0.0279 0.1371 0.105 Uiso 1 1 calc R . . . .
C23 C 1.0876(4) 0.3340(2) 0.1878(2) 0.0916(12) Uani 1 1 d . . . . .
H23 H 1.0347 0.3734 0.1709 0.110 Uiso 1 1 calc R . . . .
C37 C 0.5462(4) 0.09743(19) 0.0358(3) 0.0892(11) Uani 1 1 d . . . . .
H37 H 0.5167 0.0664 -0.0142 0.107 Uiso 1 1 calc R . . . .
C29 C 0.5059(4) 0.3508(2) 0.2664(3) 0.0867(11) Uani 1 1 d . . . . .
H29 H 0.4736 0.3233 0.3061 0.104 Uiso 1 1 calc R . . . .
C32 C 0.5963(5) 0.43297(18) 0.1484(3) 0.0948(12) Uani 1 1 d . . . . .
H32 H 0.6267 0.4608 0.1080 0.114 Uiso 1 1 calc R . . . .
C21 C 1.2172(6) 0.2461(4) 0.1438(5) 0.131(2) Uani 1 1 d . . . . .
H21 H 1.2508 0.2258 0.0986 0.157 Uiso 1 1 calc R . . . .
C30 C 0.4396(4) 0.4120(2) 0.2309(4) 0.1048(14) Uani 1 1 d . . . . .
H30 H 0.3633 0.4250 0.2474 0.126 Uiso 1 1 calc R . . . .
C31 C 0.4843(5) 0.4522(2) 0.1735(4) 0.1035(14) Uani 1 1 d . . . . .
H31 H 0.4396 0.4931 0.1506 0.124 Uiso 1 1 calc R . . . .
C36 C 0.5258(7) 0.1651(2) 0.0199(3) 0.138(2) Uani 1 1 d . . . . .
H36 H 0.4800 0.1805 -0.0412 0.165 Uiso 1 1 calc R . . . .
C22 C 1.1391(6) 0.3008(4) 0.1208(3) 0.127(2) Uani 1 1 d . . . . .
H22 H 1.1172 0.3180 0.0592 0.152 Uiso 1 1 calc R . . . .
C35 C 0.5716(6) 0.21219(19) 0.0927(3) 0.1162(18) Uani 1 1 d . . . . .
H35 H 0.5581 0.2589 0.0801 0.139 Uiso 1 1 calc R . . . .
O40 O 0.8305(8) 0.4095(7) 0.9818(6) 0.379(8) Uani 1 1 d . . . . .
H40 H 0.8540 0.4320 0.9426 0.568 Uiso 1 1 calc GR . . . .


_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
P12 O13 1.482(2) . ?
P12 C28 1.794(4) . ?
P12 C34 1.801(3) . ?
P12 C11 1.805(3) . ?
O27 C9 1.225(4) . ?
O26 N24 1.211(4) . ?
N10 C1 1.397(4) . ?
N10 C9 1.390(4) . ?
N10 C14 1.440(4) . ?
C28 C33 1.387(4) . ?
C28 C29 1.394(5) . ?
N24 O25 1.211(4) . ?
N24 C5 1.470(4) . ?
C8 C3 1.398(4) . ?
C8 C9 1.463(4) . ?
C8 C7 1.398(4) . ?
C19 C20 1.437(9) . ?
C19 C18 1.329(11) . ?
C3 C4 1.398(4) . ?
C3 C2 1.435(4) . ?
C34 C39 1.366(4) . ?
C34 C35 1.367(5) . ?
C5 C4 1.372(4) . ?
C5 C6 1.382(4) . ?
C1 C11 1.514(4) . ?
C1 C2 1.344(4) . ?
C7 C6 1.369(4) . ?
C14 C15 1.415(5) . ?
C14 C23 1.358(5) . ?
N16 C15 1.370(5) . ?
N16 C17 1.316(5) . ?
C15 C20 1.418(5) . ?
C20 C21 1.415(8) . ?
C33 C32 1.369(5) . ?
C17 C18 1.396(9) . ?
C41 O40 1.245(9) . ?
C39 C38 1.379(4) . ?
C38 C37 1.357(5) . ?
C23 C22 1.416(6) . ?
C37 C36 1.343(6) . ?
C29 C30 1.393(6) . ?
C32 C31 1.373(6) . ?
C21 C22 1.316(9) . ?
C30 C31 1.337(7) . ?
C36 C35 1.381(5) . ?

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
O13 P12 C28 112.70(15) . . ?
O13 P12 C34 112.66(13) . . ?
O13 P12 C11 113.66(16) . . ?
C28 P12 C34 106.65(14) . . ?
C28 P12 C11 107.67(14) . . ?
C34 P12 C11 102.78(13) . . ?
C1 N10 C14 119.4(2) . . ?
C9 N10 C1 123.2(2) . . ?
C9 N10 C14 116.6(2) . . ?
C33 C28 P12 123.4(2) . . ?
C33 C28 C29 117.5(3) . . ?
C29 C28 P12 119.0(3) . . ?
O26 N24 O25 123.4(3) . . ?
O26 N24 C5 117.9(3) . . ?
O25 N24 C5 118.7(3) . . ?
C3 C8 C9 120.5(2) . . ?
C7 C8 C3 120.5(3) . . ?
C7 C8 C9 119.0(3) . . ?
C18 C19 C20 120.2(6) . . ?
C8 C3 C2 119.1(2) . . ?
C4 C3 C8 118.6(2) . . ?
C4 C3 C2 122.3(3) . . ?
C39 C34 P12 119.3(2) . . ?
C39 C34 C35 117.8(3) . . ?
C35 C34 P12 122.9(2) . . ?
C4 C5 N24 118.5(3) . . ?
C4 C5 C6 123.0(3) . . ?
C6 C5 N24 118.5(3) . . ?
N10 C1 C11 116.3(2) . . ?
C2 C1 N10 120.5(2) . . ?
C2 C1 C11 123.3(3) . . ?
C5 C4 C3 119.1(3) . . ?
O27 C9 N10 120.4(3) . . ?
O27 C9 C8 123.6(3) . . ?
N10 C9 C8 116.0(2) . . ?
C6 C7 C8 120.7(3) . . ?
C1 C11 P12 116.6(2) . . ?
C1 C2 C3 120.6(3) . . ?
C15 C14 N10 117.2(3) . . ?
C23 C14 N10 121.3(3) . . ?
C23 C14 C15 121.6(3) . . ?
C17 N16 C15 117.1(4) . . ?
C14 C15 C20 117.5(5) . . ?
N16 C15 C14 119.0(3) . . ?
N16 C15 C20 123.5(4) . . ?
C7 C6 C5 118.2(3) . . ?
C15 C20 C19 115.4(6) . . ?
C21 C20 C19 125.3(5) . . ?
C21 C20 C15 119.4(5) . . ?
C32 C33 C28 120.9(3) . . ?
N16 C17 C18 123.7(7) . . ?
C19 C18 C17 120.1(7) . . ?
C34 C39 C38 121.6(3) . . ?
C37 C38 C39 119.6(3) . . ?
C14 C23 C22 119.1(5) . . ?
C36 C37 C38 119.6(3) . . ?
C30 C29 C28 120.3(4) . . ?
C33 C32 C31 120.7(4) . . ?
C22 C21 C20 120.9(4) . . ?
C31 C30 C29 120.8(4) . . ?
C30 C31 C32 119.8(4) . . ?
C37 C36 C35 121.1(4) . . ?
C21 C22 C23 121.5(6) . . ?
C34 C35 C36 120.3(3) . . ?

_olex2_date_sample_data_collection 2019-07-22
_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 2.694
_oxdiff_exptl_absorpt_empirical_full_min 0.594
