# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_w2f
_database_code_depnum_ccdc_archive 'CCDC 2166324'
loop_
_audit_author_name
_audit_author_address
'Zhaofeng Wang'
;Hunan University
China
;
_audit_update_record             
;
2022-04-13 deposited with the CCDC.	2024-03-07 downloaded from the CCDC.
;
_audit_creation_date             2019-12-18
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C12 H11 N O2)'
_chemical_formula_sum            'C6 H5.50 N0.50 O'
_chemical_formula_weight         100.61
_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 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, z'

_cell_length_a                   9.2665(11)
_cell_length_b                   16.7883(16)
_cell_length_c                   6.7319(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1047.3(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    895
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.3470
_cell_measurement_theta_min      2.1970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            3075
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         2.198
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  20.00   1.00    7.00    --  -11.59 -99.00 120.00   35
  2  ω     30.00  73.00   1.00    7.00    --   11.74  37.00-150.00   43
  3  ω    -59.00   0.00   1.00    7.00    --   11.74 -57.00-120.00   59
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0135163000
_diffrn_orient_matrix_UB_12      0.0416135000
_diffrn_orient_matrix_UB_13      -0.0019811000
_diffrn_orient_matrix_UB_21      0.0684246000
_diffrn_orient_matrix_UB_22      -0.0070635000
_diffrn_orient_matrix_UB_23      -0.0434788000
_diffrn_orient_matrix_UB_31      -0.0313370000
_diffrn_orient_matrix_UB_32      0.0023206000
_diffrn_orient_matrix_UB_33      -0.0960157000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                758
_reflns_number_total             1005
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.161
_refine_diff_density_min         -0.118
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.038(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1005
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0499
_refine_ls_restrained_S_all      1.022
_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)+(0.0688P)²+0.0891P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1358
_refine_special_details          ?
_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
2. Others
 Fixed Sof: H12A(0.5) H12B(0.5) H12C(0.5) H11A(0.5) H11B(0.5) H11C(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C3(H3), C5(H5), C4(H4)
3.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C11(H11A,H11B,H11C)
;
_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
O1 O 0.72631(19) 0.35720(9) 0.750000 0.0515(6) Uani 1 2 d S T P . .
O2 O 0.3448(2) 0.20665(10) 0.750000 0.0708(7) Uani 1 2 d S T P . .
N1 N 0.5026(3) 0.40204(11) 0.750000 0.0551(7) Uani 1 2 d S T P . .
C1 C 0.7174(3) 0.21508(12) 0.750000 0.0434(7) Uani 1 2 d S T P . .
C7 C 0.6396(3) 0.29081(13) 0.750000 0.0426(7) Uani 1 2 d S T P . .
C8 C 0.5006(3) 0.31832(14) 0.750000 0.0468(7) Uani 1 2 d S T P . .
C10 C 0.3589(3) 0.27888(15) 0.750000 0.0513(7) Uani 1 2 d S T P . .
C9 C 0.6364(3) 0.42095(14) 0.750000 0.0539(7) Uani 1 2 d S T P . .
C2 C 0.6475(3) 0.14209(13) 0.750000 0.0527(7) Uani 1 2 d S T P . .
H2 H 0.547185 0.140188 0.750000 0.063 Uiso 1 2 calc R U P . .
C6 C 0.8672(3) 0.21532(15) 0.750000 0.0591(8) Uani 1 2 d S T P . .
H6 H 0.916129 0.263684 0.750000 0.071 Uiso 1 2 calc R U P . .
C3 C 0.7264(4) 0.07179(15) 0.750000 0.0647(9) Uani 1 2 d S T P . .
H3 H 0.678438 0.023130 0.750000 0.078 Uiso 1 2 calc R U P . .
C5 C 0.9446(4) 0.14553(16) 0.750000 0.0715(9) Uani 1 2 d S T P . .
H5 H 1.044925 0.146989 0.750000 0.086 Uiso 1 2 calc R U P . .
C4 C 0.8738(4) 0.07336(17) 0.750000 0.0694(9) Uani 1 2 d S T P . .
H4 H 0.925946 0.026041 0.750000 0.083 Uiso 1 2 calc R U P . .
C12 C 0.7027(4) 0.50129(16) 0.750000 0.0784(10) Uani 1 2 d S T P . .
H12A H 0.640956 0.537790 0.819412 0.118 Uiso 0.5 1 calc R U P A -1
H12B H 0.715387 0.519055 0.615575 0.118 Uiso 0.5 1 calc R U P A -1
H12C H 0.794855 0.499052 0.815013 0.118 Uiso 0.5 1 calc R U P A -1
C11 C 0.2299(3) 0.33151(18) 0.750000 0.0791(10) Uani 1 2 d S T P . .
H11A H 0.249120 0.377925 0.671022 0.119 Uiso 0.5 1 calc R U P B -1
H11B H 0.208186 0.347348 0.883719 0.119 Uiso 0.5 1 calc R U P B -1
H11C H 0.149127 0.303233 0.695260 0.119 Uiso 0.5 1 calc R U P B -1


_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
O1 C7 1.374(3) . ?
O1 C9 1.356(3) . ?
O2 C10 1.220(3) . ?
N1 C8 1.406(3) . ?
N1 C9 1.279(3) . ?
C1 C7 1.462(3) . ?
C1 C2 1.386(3) . ?
C1 C6 1.388(4) . ?
C7 C8 1.368(3) . ?
C8 C10 1.470(3) . ?
C10 C11 1.487(4) . ?
C9 C12 1.482(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.388(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.374(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.366(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.378(4) . ?
C4 H4 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?

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
C9 O1 C7 106.3(2) . . ?
C9 N1 C8 105.1(2) . . ?
C2 C1 C7 122.6(2) . . ?
C6 C1 C7 119.4(2) . . ?
C6 C1 C2 118.0(2) . . ?
O1 C7 C1 114.6(2) . . ?
C8 C7 O1 106.1(2) . . ?
C8 C7 C1 139.3(2) . . ?
N1 C8 C10 117.5(2) . . ?
C7 C8 N1 109.0(2) . . ?
C7 C8 C10 133.5(2) . . ?
O2 C10 C8 122.9(2) . . ?
O2 C10 C11 120.3(3) . . ?
C8 C10 C11 116.8(2) . . ?
O1 C9 C12 117.6(3) . . ?
N1 C9 O1 113.5(2) . . ?
N1 C9 C12 128.9(2) . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.4(3) . . ?
C3 C2 H2 119.8 . . ?
C1 C6 H6 119.3 . . ?
C5 C6 C1 121.3(2) . . ?
C5 C6 H6 119.3 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.7 . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 120.1(3) . . ?
C4 C5 H5 120.0 . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C7 C8 N1 0.0 . . . . ?
O1 C7 C8 C10 180.0 . . . . ?
N1 C8 C10 O2 180.0 . . . . ?
N1 C8 C10 C11 0.0 . . . . ?
C1 C7 C8 N1 180.0 . . . . ?
C1 C7 C8 C10 0.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C6 C5 C4 0.0 . . . . ?
C7 O1 C9 N1 0.0 . . . . ?
C7 O1 C9 C12 180.0 . . . . ?
C7 C1 C2 C3 180.0 . . . . ?
C7 C1 C6 C5 180.0 . . . . ?
C7 C8 C10 O2 0.0 . . . . ?
C7 C8 C10 C11 180.0 . . . . ?
C8 N1 C9 O1 0.0 . . . . ?
C8 N1 C9 C12 180.0 . . . . ?
C9 O1 C7 C1 180.0 . . . . ?
C9 O1 C7 C8 0.0 . . . . ?
C9 N1 C8 C7 0.0 . . . . ?
C9 N1 C8 C10 180.0 . . . . ?
C2 C1 C7 O1 180.0 . . . . ?
C2 C1 C7 C8 0.0 . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C6 C1 C7 O1 0.0 . . . . ?
C6 C1 C7 C8 180.0 . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C6 C5 C4 C3 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.431
_oxdiff_exptl_absorpt_empirical_full_min 0.655
####################################################################### 
# 
# 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_wzf20220913-again_auto
_database_code_depnum_ccdc_archive 'CCDC 2269362'
loop_
_audit_author_name
_audit_author_address
'Zhaofeng Wang'
;Hunan University
China
;
_audit_update_record             
;
2023-06-13 deposited with the CCDC.	2024-03-07 downloaded from the CCDC.
;
_audit_creation_date             2022-09-14
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H25 N O P, B F4'
_chemical_formula_sum            'C25 H25 B F4 N O P'
_chemical_formula_weight         473.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N P F B'
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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                   10.81460(10)
_cell_length_b                   14.7684(2)
_cell_length_c                   15.0422(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.0500(10)
_cell_angle_gamma                90
_cell_volume                     2399.05(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22788
_cell_measurement_temperature    303.33(10)
_cell_measurement_theta_max      76.7350
_cell_measurement_theta_min      4.0690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.443
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29894
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.882
_diffrn_reflns_theta_min         4.094
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      303.33(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00 115.00   0.50    0.05    --   46.55  19.00-150.00  162
  2  ω     39.00  83.00   0.50    0.05    --   46.55  65.00  13.00   88
  3  ω     89.00 116.00   0.50    0.05    --   46.55  57.00 120.00   54
  4  ω     59.00  85.00   0.50    0.05    --   46.55  57.00 120.00   52
  5  ω     45.00 105.00   0.50    0.07    --  105.63 -94.00  90.00  120
  6  ω    -16.00  79.00   0.50    0.05    --   46.55 -99.00  30.00  190
  7  ω     37.00 102.00   0.50    0.07    --  105.63 -94.00-120.00  130
  8  ω     36.00  61.00   0.50    0.07    --  105.63 -61.00-180.00   50
  9  ω     34.00  79.00   0.50    0.07    --  105.63 -65.00-122.00   90
 10  ω     34.00  69.00   0.50    0.07    --  105.63 -61.00 -90.00   70
 11  ω     35.00  66.00   0.50    0.07    --  105.63 -61.00 -60.00   62
 12  ω    -24.00  29.00   0.50    0.05    --   46.55 -65.00-122.00  106
 13  ω     33.00  66.00   0.50    0.07    --  105.63 -61.00   0.00   66
 14  ω     36.00  69.00   0.50    0.07    --  105.63 -61.00  30.00   66
 15  ω     97.00 178.00   0.50    0.07    --  105.63  30.00 -60.00  162
 16  ω    132.00 161.00   0.50    0.07    --  105.63  65.00  13.00   58
 17  ω    123.00 170.00   0.50    0.07    --  105.63  45.00-180.00   94
 18  ω    -24.00  28.00   0.50    0.05    --  -46.55  19.00   0.00  104
 19  ω    -50.00 -18.00   0.50    0.05    --  -46.55  65.00  13.00   64
 20  ω    -63.00 -37.00   0.50    0.07    -- -104.00  61.00 120.00   52
 21  ω    -84.00 -34.00   0.50    0.07    -- -104.00  77.00  30.00  100
 22  ω    -74.00 -34.00   0.50    0.07    -- -104.00  65.00  13.00   80
 23  ω    -69.00 -31.00   0.50    0.07    -- -104.00  61.00-120.00   76
 24  ω    -69.00 -44.00   0.50    0.07    -- -104.00  61.00-150.00   50
 25  ω   -121.00 -34.00   0.50    0.05    --  -46.55 -19.00-120.00  174
 26  ω    -90.00 -64.00   0.50    0.05    --  -46.55 -65.00-122.00   52
 27  ω    -54.00 -29.00   0.50    0.05    --  -46.55 -65.00-122.00   50
 28  ω   -112.00 -81.00   0.50    0.07    -- -104.00 -77.00-180.00   62
 29  ω   -168.00-129.00   0.50    0.07    -- -104.00 -77.00 -30.00   78
 30  ω   -171.00-138.00   0.50    0.07    -- -104.00 -65.00-122.00   66
 31  ω   -112.00 -87.00   0.50    0.07    -- -104.00 -77.00 -30.00   50
 32  ω   -175.00-143.00   0.50    0.07    -- -104.00 -30.00-180.00   64
 33  ω   -174.00-116.00   0.50    0.07    -- -104.00 -77.00 120.00  116
 34  ω   -128.00 -81.00   0.50    0.07    -- -104.00 -77.00 150.00   94
 35  ω   -125.00 -87.00   0.50    0.07    -- -104.00 -61.00 150.00   76
 36  ω   -137.00 -91.00   0.50    0.07    -- -104.00 -30.00 150.00   92
 37  ω   -169.00-141.00   0.50    0.07    -- -104.00 -30.00 150.00   56
 38  ω   -175.00-119.00   0.50    0.07    -- -104.00 -15.00 120.00  112
 39  ω   -175.00 -94.00   0.50    0.07    -- -104.00 -30.00  90.00  162
 40  ω   -119.00 -92.00   0.50    0.07    -- -104.00 -30.00 -60.00   54
 41  ω   -128.00 -97.00   0.50    0.07    -- -104.00 -30.00-180.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1134632000
_diffrn_orient_matrix_UB_12      -0.0448662000
_diffrn_orient_matrix_UB_13      0.0480985000
_diffrn_orient_matrix_UB_21      0.0862898000
_diffrn_orient_matrix_UB_22      0.0636184000
_diffrn_orient_matrix_UB_23      -0.0491650000
_diffrn_orient_matrix_UB_31      -0.0057756000
_diffrn_orient_matrix_UB_32      0.0694666000
_diffrn_orient_matrix_UB_33      0.0760878000
_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                4539
_reflns_number_total             4932
_reflns_odcompleteness_completeness 99.89
_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 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL n/a (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       0.0017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4932
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0659P)²+0.7207P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1317
_refine_special_details          ?
_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
2.a Ternary CH refined with riding coordinates:
 C25(H25)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C14(H14), C18(H18), C2(H2), C24(H24), C16(H16), C20(H20), C17(H17),
 C23(H23), C15(H15), C5(H5), C3(H3), C21(H21), C22(H22), C4(H4)
2.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C27(H27A,H27B,H27C), C26(H26A,H26B,H26C)
;
_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
P7 P 0.80754(3) 0.30302(3) 0.70790(3) 0.03843(14) Uani 1 1 d . . . . .
O11 O 0.49154(10) 0.32748(8) 0.82409(8) 0.0462(3) Uani 1 1 d . . . . .
N9 N 0.65127(12) 0.23320(10) 0.82530(9) 0.0461(3) Uani 1 1 d . . . . .
F29 F 0.36907(15) 0.13889(13) 0.56139(10) 0.0978(5) Uani 1 1 d . . . . .
F31 F 0.23605(18) 0.24855(12) 0.59789(11) 0.1032(5) Uani 1 1 d . . . . .
F32 F 0.3737(2) 0.19276(15) 0.69952(14) 0.1481(10) Uani 1 1 d . . . . .
C8 C 0.67175(14) 0.30735(10) 0.76890(11) 0.0412(3) Uani 1 1 d . . . . .
C13 C 0.94254(15) 0.30601(10) 0.78187(11) 0.0429(4) Uani 1 1 d . . . . .
C12 C 0.57379(14) 0.36470(11) 0.76812(10) 0.0423(3) Uani 1 1 d . . . . .
C1 C 0.81729(14) 0.39826(11) 0.63443(12) 0.0454(4) Uani 1 1 d . . . . .
C10 C 0.54424(15) 0.24905(12) 0.85497(11) 0.0449(4) Uani 1 1 d . . . . .
C19 C 0.80061(15) 0.20004(10) 0.64491(11) 0.0432(4) Uani 1 1 d . . . . .
C25 C 0.53352(17) 0.44954(12) 0.72140(13) 0.0529(4) Uani 1 1 d . . . . .
H25 H 0.607783 0.485096 0.710687 0.064 Uiso 1 1 calc R U . . .
C6 C 0.84153(18) 0.48317(13) 0.67172(15) 0.0599(5) Uani 1 1 d . . . . .
H6 H 0.852799 0.489594 0.733115 0.072 Uiso 1 1 calc R U . . .
C14 C 0.93624(18) 0.29801(14) 0.87293(13) 0.0560(5) Uani 1 1 d . . . . .
H14 H 0.860126 0.290216 0.897917 0.067 Uiso 1 1 calc R U . . .
C18 C 1.05714(17) 0.31765(14) 0.74524(14) 0.0575(5) Uani 1 1 d . . . . .
H18 H 1.061870 0.323536 0.683959 0.069 Uiso 1 1 calc R U . . .
F33 F 0.2151(2) 0.11000(16) 0.64685(17) 0.1463(9) Uani 1 1 d . . . . .
C2 C 0.80353(18) 0.38855(14) 0.54260(13) 0.0582(5) Uani 1 1 d . . . . .
H2 H 0.788336 0.331877 0.517372 0.070 Uiso 1 1 calc R U . . .
C24 C 0.90153(18) 0.14261(13) 0.64168(13) 0.0569(4) Uani 1 1 d . . . . .
H24 H 0.974485 0.155395 0.674831 0.068 Uiso 1 1 calc R U . . .
C16 C 1.15649(19) 0.31322(14) 0.89065(15) 0.0643(5) Uani 1 1 d . . . . .
H16 H 1.228254 0.316199 0.927442 0.077 Uiso 1 1 calc R U . . .
C20 C 0.69055(18) 0.17906(13) 0.59617(13) 0.0553(4) Uani 1 1 d . . . . .
H20 H 0.621483 0.216133 0.599773 0.066 Uiso 1 1 calc R U . . .
C17 C 1.16352(18) 0.32043(15) 0.79992(16) 0.0652(5) Uani 1 1 d . . . . .
H17 H 1.240130 0.327196 0.775406 0.078 Uiso 1 1 calc R U . . .
C23 C 0.8929(2) 0.06599(15) 0.58865(17) 0.0733(6) Uani 1 1 d . . . . .
H23 H 0.960275 0.027094 0.586634 0.088 Uiso 1 1 calc R U . . .
C15 C 1.0442(2) 0.30166(16) 0.92697(14) 0.0681(6) Uani 1 1 d . . . . .
H15 H 1.040200 0.296211 0.988340 0.082 Uiso 1 1 calc R U . . .
C5 C 0.8487(2) 0.55771(15) 0.6169(2) 0.0768(7) Uani 1 1 d . . . . .
H5 H 0.863483 0.614648 0.641618 0.092 Uiso 1 1 calc R U . . .
C3 C 0.8127(2) 0.46464(19) 0.48882(17) 0.0787(7) Uani 1 1 d . . . . .
H3 H 0.804287 0.458796 0.427234 0.094 Uiso 1 1 calc R U . . .
C21 C 0.6850(2) 0.10324(14) 0.54283(14) 0.0654(5) Uani 1 1 d . . . . .
H21 H 0.612728 0.089950 0.509096 0.079 Uiso 1 1 calc R U . . .
C28 C 0.47131(19) 0.19323(14) 0.91468(14) 0.0618(5) Uani 1 1 d . . . . .
H28A H 0.445053 0.229896 0.962885 0.093 Uiso 1 1 calc R U . . .
H28B H 0.521490 0.144210 0.938011 0.093 Uiso 1 1 calc R U . . .
H28C H 0.400004 0.169325 0.881922 0.093 Uiso 1 1 calc R U . . .
C22 C 0.7864(2) 0.04692(14) 0.53931(15) 0.0716(6) Uani 1 1 d . . . . .
H22 H 0.782304 -0.004216 0.503190 0.086 Uiso 1 1 calc R U . . .
C27 C 0.4510(3) 0.50650(16) 0.7787(2) 0.0858(8) Uani 1 1 d . . . . .
H27A H 0.374573 0.475027 0.786307 0.129 Uiso 1 1 calc R U . . .
H27B H 0.433983 0.563554 0.750006 0.129 Uiso 1 1 calc R U . . .
H27C H 0.492396 0.516747 0.835853 0.129 Uiso 1 1 calc R U . . .
C26 C 0.4707(3) 0.42678(19) 0.63202(18) 0.0935(9) Uani 1 1 d . . . . .
H26A H 0.526997 0.393804 0.596914 0.140 Uiso 1 1 calc R U . . .
H26B H 0.446329 0.481688 0.601722 0.140 Uiso 1 1 calc R U . . .
H26C H 0.398708 0.390411 0.640663 0.140 Uiso 1 1 calc R U . . .
C4 C 0.8343(2) 0.54852(18) 0.5264(2) 0.0843(8) Uani 1 1 d . . . . .
H4 H 0.839102 0.599231 0.490071 0.101 Uiso 1 1 calc R U . . .
B30 B 0.3003(2) 0.17255(18) 0.62812(16) 0.0627(6) 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
P7 C8 1.7738(16) . ?
P7 C13 1.7886(17) . ?
P7 C1 1.7952(17) . ?
P7 C19 1.7913(16) . ?
O11 C12 1.3718(19) . ?
O11 C10 1.361(2) . ?
N9 C8 1.410(2) . ?
N9 C10 1.284(2) . ?
F29 B30 1.374(3) . ?
F31 B30 1.384(3) . ?
F32 B30 1.335(3) . ?
C8 C12 1.356(2) . ?
C13 C14 1.380(3) . ?
C13 C18 1.394(2) . ?
C12 C25 1.490(2) . ?
C1 C6 1.393(3) . ?
C1 C2 1.389(3) . ?
C10 C28 1.478(2) . ?
C19 C24 1.385(2) . ?
C19 C20 1.399(3) . ?
C25 H25 0.9800 . ?
C25 C27 1.526(3) . ?
C25 C26 1.512(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.380(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.388(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.379(3) . ?
F33 B30 1.345(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.391(3) . ?
C24 H24 0.9300 . ?
C24 C23 1.385(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.375(3) . ?
C16 C15 1.369(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.377(3) . ?
C17 H17 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.365(4) . ?
C15 H15 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.369(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.380(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C22 H22 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C4 H4 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 P7 C13 110.37(8) . . ?
C8 P7 C1 111.57(7) . . ?
C8 P7 C19 106.96(7) . . ?
C13 P7 C1 106.91(8) . . ?
C13 P7 C19 111.09(8) . . ?
C19 P7 C1 109.99(8) . . ?
C10 O11 C12 106.08(12) . . ?
C10 N9 C8 103.94(14) . . ?
N9 C8 P7 116.37(11) . . ?
C12 C8 P7 133.32(13) . . ?
C12 C8 N9 110.04(14) . . ?
C14 C13 P7 122.25(13) . . ?
C14 C13 C18 119.67(16) . . ?
C18 C13 P7 118.08(14) . . ?
O11 C12 C25 116.34(14) . . ?
C8 C12 O11 106.03(14) . . ?
C8 C12 C25 137.54(15) . . ?
C6 C1 P7 118.26(14) . . ?
C2 C1 P7 121.64(14) . . ?
C2 C1 C6 120.09(17) . . ?
O11 C10 C28 117.04(15) . . ?
N9 C10 O11 113.90(14) . . ?
N9 C10 C28 129.03(17) . . ?
C24 C19 P7 121.84(14) . . ?
C24 C19 C20 119.73(16) . . ?
C20 C19 P7 118.40(13) . . ?
C12 C25 H25 107.9 . . ?
C12 C25 C27 111.22(17) . . ?
C12 C25 C26 109.81(16) . . ?
C27 C25 H25 107.9 . . ?
C26 C25 H25 107.9 . . ?
C26 C25 C27 112.1(2) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 C1 119.5(2) . . ?
C5 C6 H6 120.2 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.57(18) . . ?
C15 C14 H14 120.2 . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 119.95(19) . . ?
C17 C18 H18 120.0 . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.2(2) . . ?
C3 C2 H2 120.4 . . ?
C19 C24 H24 120.3 . . ?
C23 C24 C19 119.42(19) . . ?
C23 C24 H24 120.3 . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.19(18) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.66(19) . . ?
C21 C20 H20 120.2 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.09(19) . . ?
C16 C17 H17 120.0 . . ?
C24 C23 H23 119.6 . . ?
C22 C23 C24 120.7(2) . . ?
C22 C23 H23 119.6 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.5(2) . . ?
C16 C15 H15 119.7 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.6(2) . . ?
C4 C5 H5 119.7 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3 119.9 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(2) . . ?
C22 C21 H21 119.9 . . ?
C10 C28 H28A 109.5 . . ?
C10 C28 H28B 109.5 . . ?
C10 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C22 C21 120.24(19) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
F29 B30 F31 109.6(2) . . ?
F32 B30 F29 110.3(2) . . ?
F32 B30 F31 110.5(2) . . ?
F32 B30 F33 111.7(3) . . ?
F33 B30 F29 107.9(2) . . ?
F33 B30 F31 106.7(2) . . ?

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
P7 C8 C12 O11 173.89(13) . . . . ?
P7 C8 C12 C25 -2.4(3) . . . . ?
P7 C13 C14 C15 -179.42(15) . . . . ?
P7 C13 C18 C17 179.93(15) . . . . ?
P7 C1 C6 C5 -179.57(16) . . . . ?
P7 C1 C2 C3 -179.60(16) . . . . ?
P7 C19 C24 C23 -177.03(16) . . . . ?
P7 C19 C20 C21 176.02(15) . . . . ?
O11 C12 C25 C27 32.5(2) . . . . ?
O11 C12 C25 C26 -92.1(2) . . . . ?
N9 C8 C12 O11 0.28(18) . . . . ?
N9 C8 C12 C25 -176.03(19) . . . . ?
C8 P7 C13 C14 9.44(17) . . . . ?
C8 P7 C13 C18 -169.99(14) . . . . ?
C8 P7 C1 C6 70.64(16) . . . . ?
C8 P7 C1 C2 -110.52(15) . . . . ?
C8 P7 C19 C24 -133.75(15) . . . . ?
C8 P7 C19 C20 47.87(16) . . . . ?
C8 N9 C10 O11 -0.48(18) . . . . ?
C8 N9 C10 C28 177.59(18) . . . . ?
C8 C12 C25 C27 -151.4(2) . . . . ?
C8 C12 C25 C26 84.0(3) . . . . ?
C13 P7 C8 N9 -64.57(14) . . . . ?
C13 P7 C8 C12 122.13(17) . . . . ?
C13 P7 C1 C6 -50.11(16) . . . . ?
C13 P7 C1 C2 128.72(15) . . . . ?
C13 P7 C19 C24 -13.24(17) . . . . ?
C13 P7 C19 C20 168.38(14) . . . . ?
C13 C14 C15 C16 0.1(3) . . . . ?
C13 C18 C17 C16 -1.1(3) . . . . ?
C12 O11 C10 N9 0.67(19) . . . . ?
C12 O11 C10 C28 -177.65(15) . . . . ?
C1 P7 C8 N9 176.71(12) . . . . ?
C1 P7 C8 C12 3.4(2) . . . . ?
C1 P7 C13 C14 130.96(15) . . . . ?
C1 P7 C13 C18 -48.48(16) . . . . ?
C1 P7 C19 C24 104.92(16) . . . . ?
C1 P7 C19 C20 -73.45(15) . . . . ?
C1 C6 C5 C4 -1.1(3) . . . . ?
C1 C2 C3 C4 -0.5(3) . . . . ?
C10 O11 C12 C8 -0.54(17) . . . . ?
C10 O11 C12 C25 176.68(14) . . . . ?
C10 N9 C8 P7 -174.71(12) . . . . ?
C10 N9 C8 C12 0.11(18) . . . . ?
C19 P7 C8 N9 56.39(14) . . . . ?
C19 P7 C8 C12 -116.91(17) . . . . ?
C19 P7 C13 C14 -109.03(15) . . . . ?
C19 P7 C13 C18 71.53(16) . . . . ?
C19 P7 C1 C6 -170.83(14) . . . . ?
C19 P7 C1 C2 8.00(17) . . . . ?
C19 C24 C23 C22 0.4(3) . . . . ?
C19 C20 C21 C22 1.7(3) . . . . ?
C6 C1 C2 C3 -0.8(3) . . . . ?
C6 C5 C4 C3 -0.2(4) . . . . ?
C14 C13 C18 C17 0.5(3) . . . . ?
C18 C13 C14 C15 0.0(3) . . . . ?
C2 C1 C6 C5 1.6(3) . . . . ?
C2 C3 C4 C5 1.0(4) . . . . ?
C24 C19 C20 C21 -2.4(3) . . . . ?
C24 C23 C22 C21 -1.1(4) . . . . ?
C20 C19 C24 C23 1.3(3) . . . . ?
C20 C21 C22 C23 0.0(3) . . . . ?
C17 C16 C15 C14 -0.7(3) . . . . ?
C15 C16 C17 C18 1.1(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 1.435
_oxdiff_exptl_absorpt_empirical_full_min 0.560
