# 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_zhangqian-yshd_0520-4_auto
_database_code_depnum_ccdc_archive 'CCDC 2201338'
loop_
_audit_author_name
_audit_author_address
'Xiao-Hong Wei'
;Northwest Minzu University
China
;
_audit_update_record             
;
2022-08-14 deposited with the CCDC.	2022-11-30 downloaded from the CCDC.
;
_audit_creation_date             2022-05-20
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H23 Br2 O2 P'
_chemical_formula_sum            'C28 H23 Br2 O2 P'
_chemical_formula_weight         582.25
_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'
Br Br -0.6763 1.2805 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4895(2)
_cell_length_b                   10.7941(2)
_cell_length_c                   13.37312(19)
_cell_angle_alpha                96.2258(14)
_cell_angle_beta                 94.9520(14)
_cell_angle_gamma                113.640(2)
_cell_volume                     1234.72(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10433
_cell_measurement_temperature    296.85(14)
_cell_measurement_theta_max      77.1550
_cell_measurement_theta_min      3.3500
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.960
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14374
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.599
_diffrn_reflns_theta_min         3.359
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.85(14)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    104.00 130.00   0.50    0.05    --  107.75  37.00  60.00   52
  2  ω     99.00 175.00   0.50    0.05    --  107.75  37.00  90.00  152
  3  ω     94.00 174.00   0.50    0.05    --  107.75  16.00 161.00  160
  4  ω     35.00 111.00   0.50    0.05    --   47.57  16.00 161.00  152
  5  ω    150.00 175.00   0.50    0.05    --  107.75  37.00  60.00   50
  6  ω    103.00 129.00   0.50    0.05    --  107.75  37.00   0.00   52
  7  ω    118.00 172.00   0.50    0.05    --  107.75  19.00-150.00  108
  8  ω    -12.00  67.00   0.50    0.05    --   47.57 -77.00   0.00  158
  9  ω    -17.00  22.00   0.50    0.05    --   47.57 -19.00 -60.00   78
 10  ω    -24.00  31.00   0.50    0.05    --   47.57 -37.00-150.00  110
 11  ω    -27.00   4.00   0.50    0.05    --   47.57 -16.00  -7.00   62
 12  ω    -22.00  10.00   0.50    0.05    --   47.57 -19.00  90.00   64
 13  ω     75.00 101.00   0.50    0.05    --  107.75 -99.00 150.00   52
 14  ω     83.00 112.00   0.50    0.05    --  107.75-125.00 120.00   58
 15  ω     35.00  91.00   0.50    0.05    --  107.75 -99.00 120.00  112
 16  ω     43.00  69.00   0.50    0.05    --  107.75 -99.00 150.00   52
 17  ω     37.00 112.00   0.50    0.05    --  107.75-125.00   0.00  150
 18  ω     61.00 102.00   0.50    0.05    --  107.75 -99.00  30.00   82
 19  ω     78.00 112.00   0.50    0.05    --  107.75-125.00 -60.00   68
 20  ω     37.00  75.00   0.50    0.05    --  107.75-125.00 -60.00   76
 21  ω     72.00 106.00   0.50    0.05    --  107.75 -99.00-180.00   68
 22  ω     41.00  66.00   0.50    0.05    --  107.75 -99.00-180.00   50
 23  ω     58.00  83.00   0.50    0.05    --  107.75 -99.00 -60.00   50
 24  ω     35.00  60.00   0.50    0.05    --  107.75 -57.00   0.00   50
 25  ω     38.00  63.00   0.50    0.05    --  107.75 -57.00 -30.00   50
 26  ω     35.00  60.00   0.50    0.05    --  107.75 -57.00 -90.00   50
 27  ω     38.00  63.00   0.50    0.05    --  107.75 -57.00-180.00   50
 28  ω     38.00  63.00   0.50    0.05    --  107.75 -57.00  30.00   50
 29  ω     38.00  63.00   0.50    0.05    --  107.75 -57.00 120.00   50
 30  ω     35.00  61.00   0.50    0.05    --  107.75 -57.00 150.00   52
 31  ω    -28.00  21.00   0.50    0.05    --  -47.57  16.00 161.00   98
 32  ω    -68.00 -38.00   0.50    0.05    -- -100.00  77.00 120.00   60
 33  ω   -109.00 -71.00   0.50    0.05    -- -100.00  77.00 120.00   76
 34  ω    -83.00 -38.00   0.50    0.05    -- -100.00  77.00  30.00   90
 35  ω    -69.00 -44.00   0.50    0.05    -- -100.00  57.00-120.00   50
 36  ω    -61.00 -23.00   0.50    0.05    --  -47.57 125.00-120.00   76
 37  ω    -95.00 -70.00   0.50    0.05    --  -47.57 125.00-120.00   50
 38  ω   -108.00 -27.00   0.50    0.05    -- -100.00 125.00-150.00  162
 39  ω   -126.00-100.00   0.50    0.05    -- -100.00 -16.00  -7.00   52
 40  ω   -171.00-130.00   0.50    0.05    -- -100.00 -16.00  -7.00   82
 41  ω   -165.00 -93.00   0.50    0.05    -- -100.00 -57.00 -60.00  144
 42  ω   -102.00 -76.00   0.50    0.05    --  -47.57 -16.00  -7.00   52
 43  ω   -170.00-135.00   0.50    0.05    -- -100.00 -99.00  90.00   70
 44  ω   -124.00 -92.00   0.50    0.05    -- -100.00 -99.00  90.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1192325000
_diffrn_orient_matrix_UB_12      0.0634341000
_diffrn_orient_matrix_UB_13      -0.0062008000
_diffrn_orient_matrix_UB_21      -0.1332490000
_diffrn_orient_matrix_UB_22      -0.1444085000
_diffrn_orient_matrix_UB_23      -0.0247867000
_diffrn_orient_matrix_UB_31      -0.0092268000
_diffrn_orient_matrix_UB_32      -0.0025477000
_diffrn_orient_matrix_UB_33      0.1142553000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4338
_reflns_number_total             4995
_reflns_odcompleteness_completeness 99.80
_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 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.533
_refine_diff_density_min         -1.050
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4995
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      1.077
_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)+(0.0718P)²+0.4711P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1291
_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
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C8(H8), C11(H11), C13(H13), C15(H15), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
;
_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
Br1 Br 0.34980(5) -0.17780(4) 0.66195(3) 0.07057(15) Uani 1 1 d . . . . .
Br2 Br 0.32537(5) 0.03902(4) -0.13022(3) 0.07237(15) Uani 1 1 d . . . . .
P1 P 0.34679(8) 0.52360(7) 0.29419(5) 0.04378(17) Uani 1 1 d . . . . .
O1 O 0.3302(3) 0.5750(2) 0.39850(16) 0.0577(5) Uani 1 1 d . . . . .
O2 O 0.0645(3) 0.0502(2) 0.27328(19) 0.0719(7) Uani 1 1 d . . . . .
C1 C 0.2439(3) 0.2681(2) 0.1625(2) 0.0408(5) Uani 1 1 d . . . . .
C2 C 0.5453(3) 0.5494(3) 0.2868(2) 0.0463(6) Uani 1 1 d . . . . .
C3 C 0.6260(4) 0.5265(3) 0.3701(2) 0.0510(6) Uani 1 1 d . . . . .
H3 H 0.577074 0.501070 0.426559 0.061 Uiso 1 1 calc R . . . .
C4 C 0.2163(3) 0.3359(3) 0.2602(2) 0.0431(5) Uani 1 1 d . . . . .
C5 C 0.2526(4) 0.2729(3) 0.3522(2) 0.0477(6) Uani 1 1 d . . . . .
H5A H 0.362794 0.294022 0.361298 0.057 Uiso 1 1 calc R . . . .
H5B H 0.231342 0.316970 0.412576 0.057 Uiso 1 1 calc R . . . .
C6 C 0.4024(4) 0.1766(3) 0.0730(2) 0.0547(7) Uani 1 1 d . . . . .
H6 H 0.491353 0.160100 0.073094 0.066 Uiso 1 1 calc R . . . .
C7 C 0.2927(4) 0.1333(3) -0.0128(2) 0.0492(6) Uani 1 1 d . . . . .
C8 C 0.3779(3) 0.2445(3) 0.1587(2) 0.0494(6) Uani 1 1 d . . . . .
H8 H 0.453254 0.275681 0.215799 0.059 Uiso 1 1 calc R . . . .
C9 C 0.2861(4) -0.0826(3) 0.5693(2) 0.0508(6) Uani 1 1 d . . . . .
C10 C 0.2056(3) 0.0535(3) 0.4279(2) 0.0463(6) Uani 1 1 d . . . . .
C11 C 0.1600(4) 0.1551(3) -0.0127(2) 0.0567(7) Uani 1 1 d . . . . .
H11 H 0.086335 0.125203 -0.070658 0.068 Uiso 1 1 calc R . . . .
C12 C 0.2931(3) 0.6118(3) 0.2001(2) 0.0509(6) Uani 1 1 d . . . . .
C13 C 0.1366(3) 0.2220(3) 0.0745(2) 0.0534(7) Uani 1 1 d . . . . .
H13 H 0.046292 0.236441 0.074039 0.064 Uiso 1 1 calc R . . . .
C14 C 0.1626(4) 0.1187(3) 0.3444(2) 0.0505(6) Uani 1 1 d . . . . .
C15 C 0.2666(4) 0.7245(3) 0.2387(3) 0.0576(7) Uani 1 1 d . . . . .
H15 H 0.273679 0.748005 0.308574 0.069 Uiso 1 1 calc R . . . .
C16 C 0.0503(4) 0.3286(3) 0.2562(3) 0.0594(7) Uani 1 1 d . . . . .
H16A H 0.039585 0.371579 0.320026 0.089 Uiso 1 1 calc GR . . . .
H16B H -0.023396 0.234522 0.243155 0.089 Uiso 1 1 calc GR . . . .
H16C H 0.031326 0.375133 0.202845 0.089 Uiso 1 1 calc GR . . . .
C17 C 0.7767(4) 0.5409(3) 0.3699(3) 0.0608(8) Uani 1 1 d . . . . .
H17 H 0.828209 0.523825 0.425510 0.073 Uiso 1 1 calc R . . . .
C18 C 0.3685(4) 0.0554(3) 0.5761(3) 0.0645(8) Uani 1 1 d . . . . .
H18 H 0.450759 0.103170 0.628080 0.077 Uiso 1 1 calc R . . . .
C19 C 0.3284(4) 0.1231(3) 0.5051(2) 0.0601(8) Uani 1 1 d . . . . .
H19 H 0.384730 0.216978 0.509024 0.072 Uiso 1 1 calc R . . . .
C20 C 0.6238(4) 0.5919(3) 0.2046(3) 0.0614(8) Uani 1 1 d . . . . .
H20 H 0.573595 0.609983 0.148919 0.074 Uiso 1 1 calc R . . . .
C21 C 0.1617(5) -0.1548(3) 0.4951(3) 0.0673(9) Uani 1 1 d . . . . .
H21 H 0.105890 -0.248606 0.492131 0.081 Uiso 1 1 calc R . . . .
C22 C 0.2804(5) 0.5764(4) 0.0955(3) 0.0672(9) Uani 1 1 d . . . . .
H22 H 0.298219 0.501585 0.068782 0.081 Uiso 1 1 calc R . . . .
C23 C 0.1207(4) -0.0862(3) 0.4251(3) 0.0656(9) Uani 1 1 d . . . . .
H23 H 0.035038 -0.133926 0.375402 0.079 Uiso 1 1 calc R . . . .
C24 C 0.8515(4) 0.5806(3) 0.2872(3) 0.0685(9) Uani 1 1 d . . . . .
H24 H 0.952957 0.589391 0.286568 0.082 Uiso 1 1 calc R . . . .
C25 C 0.2179(4) 0.7666(4) 0.0709(4) 0.0815(12) Uani 1 1 d . . . . .
H25 H 0.194287 0.819378 0.027459 0.098 Uiso 1 1 calc R . . . .
C26 C 0.2296(4) 0.8016(4) 0.1733(4) 0.0741(10) Uani 1 1 d . . . . .
H26 H 0.212725 0.877182 0.199291 0.089 Uiso 1 1 calc R . . . .
C27 C 0.2406(5) 0.6546(4) 0.0311(3) 0.0807(12) Uani 1 1 d . . . . .
H27 H 0.229465 0.630637 -0.038949 0.097 Uiso 1 1 calc R . . . .
C28 C 0.7750(5) 0.6072(4) 0.2057(3) 0.0755(10) Uani 1 1 d . . . . .
H28 H 0.826280 0.635877 0.150648 0.091 Uiso 1 1 calc R . . . .


_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
Br1 C9 1.897(3) . ?
Br2 C7 1.894(3) . ?
P1 O1 1.490(2) . ?
P1 C2 1.804(3) . ?
P1 C4 1.881(3) . ?
P1 C12 1.813(3) . ?
O2 C14 1.209(4) . ?
C1 C4 1.522(4) . ?
C1 C8 1.398(4) . ?
C1 C13 1.389(4) . ?
C2 C3 1.398(4) . ?
C2 C20 1.396(4) . ?
C3 C17 1.375(5) . ?
C4 C5 1.546(4) . ?
C4 C16 1.541(4) . ?
C5 C14 1.522(4) . ?
C6 C7 1.381(4) . ?
C6 C8 1.380(4) . ?
C7 C11 1.370(5) . ?
C9 C18 1.365(4) . ?
C9 C21 1.370(5) . ?
C10 C14 1.494(4) . ?
C10 C19 1.382(4) . ?
C10 C23 1.390(4) . ?
C11 C13 1.387(4) . ?
C12 C15 1.394(4) . ?
C12 C22 1.390(5) . ?
C15 C26 1.385(5) . ?
C17 C24 1.380(5) . ?
C18 C19 1.375(5) . ?
C20 C28 1.376(5) . ?
C21 C23 1.376(5) . ?
C22 C27 1.399(5) . ?
C24 C28 1.377(6) . ?
C25 C26 1.364(7) . ?
C25 C27 1.370(7) . ?

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 C2 110.62(13) . . ?
O1 P1 C4 109.57(12) . . ?
O1 P1 C12 111.69(14) . . ?
C2 P1 C4 109.44(12) . . ?
C2 P1 C12 107.50(13) . . ?
C12 P1 C4 107.95(13) . . ?
C8 C1 C4 120.9(2) . . ?
C13 C1 C4 122.5(2) . . ?
C13 C1 C8 116.6(2) . . ?
C3 C2 P1 117.3(2) . . ?
C20 C2 P1 124.7(2) . . ?
C20 C2 C3 118.0(3) . . ?
C17 C3 C2 121.1(3) . . ?
C1 C4 P1 113.67(17) . . ?
C1 C4 C5 110.7(2) . . ?
C1 C4 C16 113.4(2) . . ?
C5 C4 P1 104.24(18) . . ?
C16 C4 P1 104.65(19) . . ?
C16 C4 C5 109.6(2) . . ?
C14 C5 C4 115.5(2) . . ?
C8 C6 C7 119.0(3) . . ?
C6 C7 Br2 119.1(2) . . ?
C11 C7 Br2 120.2(2) . . ?
C11 C7 C6 120.7(3) . . ?
C6 C8 C1 122.3(3) . . ?
C18 C9 Br1 119.2(2) . . ?
C18 C9 C21 121.6(3) . . ?
C21 C9 Br1 119.2(2) . . ?
C19 C10 C14 123.7(2) . . ?
C19 C10 C23 118.5(3) . . ?
C23 C10 C14 117.8(3) . . ?
C7 C11 C13 119.5(3) . . ?
C15 C12 P1 115.5(2) . . ?
C22 C12 P1 124.9(2) . . ?
C22 C12 C15 119.6(3) . . ?
C11 C13 C1 122.0(3) . . ?
O2 C14 C5 122.7(3) . . ?
O2 C14 C10 120.7(3) . . ?
C10 C14 C5 116.6(2) . . ?
C26 C15 C12 120.1(4) . . ?
C3 C17 C24 120.0(3) . . ?
C9 C18 C19 119.3(3) . . ?
C18 C19 C10 120.9(3) . . ?
C28 C20 C2 120.3(3) . . ?
C9 C21 C23 118.9(3) . . ?
C12 C22 C27 119.1(4) . . ?
C21 C23 C10 120.8(3) . . ?
C28 C24 C17 119.6(3) . . ?
C26 C25 C27 120.9(3) . . ?
C25 C26 C15 120.0(4) . . ?
C25 C27 C22 120.2(4) . . ?
C20 C28 C24 120.8(3) . . ?

_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 2.904
_oxdiff_exptl_absorpt_empirical_full_min 0.380
