# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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 
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data_r20191113b
_database_code_depnum_ccdc_archive 'CCDC 1966018'
_audit_update_record             
;
2019-11-15 deposited with the CCDC.	2020-06-18 downloaded from the CCDC.
;
_audit_creation_date             2019-11-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H26 N2 O4'
_chemical_formula_sum            'C24 H26 N2 O4'
_chemical_formula_weight         406.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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      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                   9.6454(4)
_cell_length_b                   10.4111(7)
_cell_length_c                   11.3573(5)
_cell_angle_alpha                75.236(5)
_cell_angle_beta                 81.627(4)
_cell_angle_gamma                67.452(5)
_cell_volume                     1017.07(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10214
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      32.9680
_cell_measurement_theta_min      1.8490
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10720
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.170
_diffrn_ambient_temperature      123.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00  65.00   1.00    1.00    --  -25.00  45.00   0.00  180
  2  ω   -115.00  65.00   1.00    1.00    --  -25.00  45.00  90.00  180
  3  ω   -115.00  65.00   1.00    1.00    --  -25.00  45.00 180.00  180
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0281083000
_diffrn_orient_matrix_UB_12      -0.0300764000
_diffrn_orient_matrix_UB_13      0.0591178000
_diffrn_orient_matrix_UB_21      0.0076609000
_diffrn_orient_matrix_UB_22      0.0647949000
_diffrn_orient_matrix_UB_23      0.0010172000
_diffrn_orient_matrix_UB_31      -0.0742266000
_diffrn_orient_matrix_UB_32      0.0246940000
_diffrn_orient_matrix_UB_33      0.0262184000
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3684
_reflns_number_total             4138
_reflns_odcompleteness_completeness 99.83
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         4138
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      0.997
_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)+(0.0689P)²+0.2620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1135
_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 Ternary CH refined with riding coordinates:
 C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C20(H20), C21(H21), C22(H22), C23(H23),
 C24(H24)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C)
;
_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 0.56524(11) 0.20042(10) 0.01371(9) 0.0323(2) Uani 1 1 d . . . . .
O2 O 0.14640(11) 0.35906(10) 0.59058(8) 0.0260(2) Uani 1 1 d . . . . .
O3 O 0.21529(10) 0.10672(9) 0.20537(8) 0.0191(2) Uani 1 1 d . . . . .
O4 O 0.19433(11) -0.02872(10) 0.39201(9) 0.0303(2) Uani 1 1 d . . . . .
N1 N 0.37668(11) 0.23207(10) 0.15786(9) 0.0166(2) Uani 1 1 d . . . . .
N2 N 0.20511(11) 0.36030(11) 0.38702(9) 0.0173(2) Uani 1 1 d . . . . .
C1 C 0.15784(13) 0.42616(12) 0.16612(11) 0.0172(3) Uani 1 1 d . . . . .
C2 C 0.05253(15) 0.56100(13) 0.12688(11) 0.0225(3) Uani 1 1 d . . . . .
H2 H -0.037794 0.595764 0.174440 0.027 Uiso 1 1 calc R . . . .
C3 C 0.08163(16) 0.64442(14) 0.01654(12) 0.0262(3) Uani 1 1 d . . . . .
H3 H 0.010196 0.736542 -0.012736 0.031 Uiso 1 1 calc R . . . .
C4 C 0.21500(16) 0.59286(14) -0.05053(12) 0.0273(3) Uani 1 1 d . . . . .
H4 H 0.234815 0.652040 -0.124564 0.033 Uiso 1 1 calc R . . . .
C5 C 0.32121(15) 0.45676(14) -0.01284(11) 0.0238(3) Uani 1 1 d . . . . .
H5 H 0.412038 0.422410 -0.059956 0.029 Uiso 1 1 calc R . . . .
C6 C 0.28915(13) 0.37343(12) 0.09611(11) 0.0174(3) Uani 1 1 d . . . . .
C7 C 0.51707(14) 0.15149(13) 0.11294(11) 0.0192(3) Uani 1 1 d . . . . .
C8 C 0.61596(14) 0.00739(13) 0.18928(11) 0.0201(3) Uani 1 1 d . . . . .
C9 C 0.75903(15) -0.04971(15) 0.10956(13) 0.0295(3) Uani 1 1 d . . . . .
H9A H 0.732744 -0.069507 0.037625 0.044 Uiso 1 1 calc GR . . . .
H9B H 0.828924 -0.137664 0.156586 0.044 Uiso 1 1 calc GR . . . .
H9C H 0.806705 0.021600 0.083600 0.044 Uiso 1 1 calc GR . . . .
C10 C 0.66125(16) 0.03132(15) 0.30348(13) 0.0291(3) Uani 1 1 d . . . . .
H10A H 0.703272 0.106877 0.280018 0.044 Uiso 1 1 calc GR . . . .
H10B H 0.736853 -0.057042 0.344408 0.044 Uiso 1 1 calc GR . . . .
H10C H 0.572578 0.059418 0.359055 0.044 Uiso 1 1 calc GR . . . .
C11 C 0.54492(15) -0.10705(13) 0.22446(13) 0.0258(3) Uani 1 1 d . . . . .
H11A H 0.465510 -0.083879 0.288570 0.039 Uiso 1 1 calc GR . . . .
H11B H 0.622089 -0.200035 0.254466 0.039 Uiso 1 1 calc GR . . . .
H11C H 0.501765 -0.110373 0.152822 0.039 Uiso 1 1 calc GR . . . .
C12 C 0.28194(13) 0.18301(12) 0.25598(11) 0.0166(2) Uani 1 1 d . . . . .
H12 H 0.340374 0.121403 0.328732 0.020 Uiso 1 1 calc R . . . .
C13 C 0.17890(14) 0.00050(13) 0.28417(12) 0.0227(3) Uani 1 1 d . . . . .
C14 C 0.12042(18) -0.07219(16) 0.21629(14) 0.0324(3) Uani 1 1 d . . . . .
H14A H 0.037822 -0.001140 0.167162 0.049 Uiso 1 1 calc GR . . . .
H14B H 0.083775 -0.141033 0.274495 0.049 Uiso 1 1 calc GR . . . .
H14C H 0.201348 -0.122028 0.162740 0.049 Uiso 1 1 calc GR . . . .
C15 C 0.15856(13) 0.32174(12) 0.28579(10) 0.0165(2) Uani 1 1 d . . . . .
C16 C 0.12475(14) 0.33828(13) 0.49499(11) 0.0192(3) Uani 1 1 d . . . . .
C17 C 0.00858(15) 0.28341(14) 0.47441(12) 0.0234(3) Uani 1 1 d . . . . .
H17A H -0.090793 0.333861 0.511393 0.028 Uiso 1 1 calc R . . . .
H17B H 0.038215 0.179949 0.509794 0.028 Uiso 1 1 calc R . . . .
C18 C 0.00427(13) 0.31388(13) 0.33640(11) 0.0206(3) Uani 1 1 d . . . . .
H18A H -0.077522 0.405219 0.306490 0.025 Uiso 1 1 calc R . . . .
H18B H -0.012169 0.236773 0.311133 0.025 Uiso 1 1 calc R . . . .
C19 C 0.33283(13) 0.40195(13) 0.37646(10) 0.0174(3) Uani 1 1 d . . . . .
C20 C 0.32998(14) 0.53219(13) 0.30310(11) 0.0212(3) Uani 1 1 d . . . . .
H20 H 0.242657 0.595166 0.260935 0.025 Uiso 1 1 calc R . . . .
C21 C 0.45552(15) 0.56938(15) 0.29199(12) 0.0254(3) Uani 1 1 d . . . . .
H21 H 0.453847 0.658197 0.241846 0.030 Uiso 1 1 calc R . . . .
C22 C 0.58351(15) 0.47833(15) 0.35327(13) 0.0271(3) Uani 1 1 d . . . . .
H22 H 0.669334 0.504313 0.344601 0.033 Uiso 1 1 calc R . . . .
C23 C 0.58556(15) 0.34921(15) 0.42725(13) 0.0260(3) Uani 1 1 d . . . . .
H23 H 0.672912 0.286513 0.469493 0.031 Uiso 1 1 calc R . . . .
C24 C 0.45997(14) 0.31151(13) 0.43962(11) 0.0212(3) Uani 1 1 d . . . . .
H24 H 0.460956 0.223697 0.491370 0.025 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
O1 C7 1.2174(15) . ?
O2 C16 1.2203(15) . ?
O3 C12 1.4514(14) . ?
O3 C13 1.3597(15) . ?
O4 C13 1.2013(16) . ?
N1 C6 1.4367(15) . ?
N1 C7 1.3940(16) . ?
N1 C12 1.4523(15) . ?
N2 C15 1.4861(14) . ?
N2 C16 1.3686(15) . ?
N2 C19 1.4354(15) . ?
C1 C2 1.3859(17) . ?
C1 C6 1.3906(17) . ?
C1 C15 1.5076(16) . ?
C2 H2 0.9500 . ?
C2 C3 1.3904(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.3949(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.3880(17) . ?
C7 C8 1.5468(17) . ?
C8 C9 1.5359(18) . ?
C8 C10 1.5324(18) . ?
C8 C11 1.5338(18) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C15 1.5590(17) . ?
C13 C14 1.4955(19) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C18 1.5402(16) . ?
C16 C17 1.5073(18) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.5214(18) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.3913(17) . ?
C19 C24 1.3897(17) . ?
C20 H20 0.9500 . ?
C20 C21 1.3864(18) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.3886(19) . ?
C24 H24 0.9500 . ?

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
C13 O3 C12 116.99(9) . . ?
C6 N1 C12 108.05(9) . . ?
C7 N1 C6 123.36(10) . . ?
C7 N1 C12 127.52(10) . . ?
C16 N2 C15 113.77(10) . . ?
C16 N2 C19 122.74(10) . . ?
C19 N2 C15 123.16(9) . . ?
C2 C1 C6 121.04(11) . . ?
C2 C1 C15 128.60(11) . . ?
C6 C1 C15 110.22(10) . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.71(12) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.81(12) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.0 . . ?
C3 C4 C5 122.08(12) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 H5 121.3 . . ?
C6 C5 C4 117.48(12) . . ?
C6 C5 H5 121.3 . . ?
C1 C6 N1 109.25(10) . . ?
C5 C6 N1 129.88(11) . . ?
C5 C6 C1 120.82(11) . . ?
O1 C7 N1 118.50(11) . . ?
O1 C7 C8 119.72(11) . . ?
N1 C7 C8 121.66(10) . . ?
C9 C8 C7 106.51(10) . . ?
C10 C8 C7 109.77(10) . . ?
C10 C8 C9 108.28(11) . . ?
C10 C8 C11 110.30(11) . . ?
C11 C8 C7 114.71(10) . . ?
C11 C8 C9 106.99(11) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O3 C12 N1 105.92(9) . . ?
O3 C12 H12 111.8 . . ?
O3 C12 C15 110.23(9) . . ?
N1 C12 H12 111.8 . . ?
N1 C12 C15 104.90(9) . . ?
C15 C12 H12 111.8 . . ?
O3 C13 C14 110.03(11) . . ?
O4 C13 O3 123.45(12) . . ?
O4 C13 C14 126.52(12) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 C1 112.40(9) . . ?
N2 C15 C12 109.70(9) . . ?
N2 C15 C18 101.59(9) . . ?
C1 C15 C12 100.97(9) . . ?
C1 C15 C18 115.47(10) . . ?
C18 C15 C12 117.05(10) . . ?
O2 C16 N2 124.92(11) . . ?
O2 C16 C17 126.93(11) . . ?
N2 C16 C17 108.15(10) . . ?
C16 C17 H17A 110.9 . . ?
C16 C17 H17B 110.9 . . ?
C16 C17 C18 104.42(10) . . ?
H17A C17 H17B 108.9 . . ?
C18 C17 H17A 110.9 . . ?
C18 C17 H17B 110.9 . . ?
C15 C18 H18A 110.6 . . ?
C15 C18 H18B 110.6 . . ?
C17 C18 C15 105.58(10) . . ?
C17 C18 H18A 110.6 . . ?
C17 C18 H18B 110.6 . . ?
H18A C18 H18B 108.8 . . ?
C20 C19 N2 120.30(11) . . ?
C24 C19 N2 119.78(11) . . ?
C24 C19 C20 119.92(11) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.51(12) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.73(12) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.66(12) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.02(12) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 H24 119.9 . . ?
C23 C24 C19 120.15(12) . . ?
C23 C24 H24 119.9 . . ?

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
O1 C7 C8 C9 -4.80(16) . . . . ?
O1 C7 C8 C10 112.22(13) . . . . ?
O1 C7 C8 C11 -122.95(13) . . . . ?
O2 C16 C17 C18 166.02(12) . . . . ?
O3 C12 C15 N2 152.45(9) . . . . ?
O3 C12 C15 C1 -88.75(10) . . . . ?
O3 C12 C15 C18 37.46(13) . . . . ?
N1 C7 C8 C9 179.20(11) . . . . ?
N1 C7 C8 C10 -63.79(14) . . . . ?
N1 C7 C8 C11 61.05(15) . . . . ?
N1 C12 C15 N2 -93.93(10) . . . . ?
N1 C12 C15 C1 24.86(11) . . . . ?
N1 C12 C15 C18 151.07(10) . . . . ?
N2 C15 C18 C17 -24.32(12) . . . . ?
N2 C16 C17 C18 -14.59(13) . . . . ?
N2 C19 C20 C21 -178.67(11) . . . . ?
N2 C19 C24 C23 178.21(11) . . . . ?
C1 C2 C3 C4 -1.07(19) . . . . ?
C1 C15 C18 C17 -146.22(10) . . . . ?
C2 C1 C6 N1 -179.67(10) . . . . ?
C2 C1 C6 C5 2.62(18) . . . . ?
C2 C1 C15 N2 -76.92(15) . . . . ?
C2 C1 C15 C12 166.25(12) . . . . ?
C2 C1 C15 C18 38.99(17) . . . . ?
C2 C3 C4 C5 1.9(2) . . . . ?
C3 C4 C5 C6 -0.4(2) . . . . ?
C4 C5 C6 N1 -179.00(12) . . . . ?
C4 C5 C6 C1 -1.82(18) . . . . ?
C6 N1 C7 O1 -3.50(18) . . . . ?
C6 N1 C7 C8 172.55(10) . . . . ?
C6 N1 C12 O3 92.67(10) . . . . ?
C6 N1 C12 C15 -23.94(11) . . . . ?
C6 C1 C2 C3 -1.13(18) . . . . ?
C6 C1 C15 N2 98.84(11) . . . . ?
C6 C1 C15 C12 -17.98(12) . . . . ?
C6 C1 C15 C18 -145.24(11) . . . . ?
C7 N1 C6 C1 -178.07(10) . . . . ?
C7 N1 C6 C5 -0.63(19) . . . . ?
C7 N1 C12 O3 -75.67(14) . . . . ?
C7 N1 C12 C15 167.72(11) . . . . ?
C12 O3 C13 O4 2.68(18) . . . . ?
C12 O3 C13 C14 -176.65(10) . . . . ?
C12 N1 C6 C1 13.00(12) . . . . ?
C12 N1 C6 C5 -169.57(12) . . . . ?
C12 N1 C7 O1 163.20(11) . . . . ?
C12 N1 C7 C8 -20.75(17) . . . . ?
C12 C15 C18 C17 95.10(12) . . . . ?
C13 O3 C12 N1 151.47(10) . . . . ?
C13 O3 C12 C15 -95.57(12) . . . . ?
C15 N2 C16 O2 178.02(11) . . . . ?
C15 N2 C16 C17 -1.38(13) . . . . ?
C15 N2 C19 C20 69.87(15) . . . . ?
C15 N2 C19 C24 -109.97(13) . . . . ?
C15 C1 C2 C3 174.23(12) . . . . ?
C15 C1 C6 N1 4.20(13) . . . . ?
C15 C1 C6 C5 -173.51(11) . . . . ?
C16 N2 C15 C1 140.37(10) . . . . ?
C16 N2 C15 C12 -108.15(11) . . . . ?
C16 N2 C15 C18 16.36(12) . . . . ?
C16 N2 C19 C20 -117.13(13) . . . . ?
C16 N2 C19 C24 63.02(16) . . . . ?
C16 C17 C18 C15 24.26(13) . . . . ?
C19 N2 C15 C1 -46.06(14) . . . . ?
C19 N2 C15 C12 65.42(13) . . . . ?
C19 N2 C15 C18 -170.07(10) . . . . ?
C19 N2 C16 O2 4.43(19) . . . . ?
C19 N2 C16 C17 -174.98(10) . . . . ?
C19 C20 C21 C22 -0.09(19) . . . . ?
C20 C19 C24 C23 -1.64(18) . . . . ?
C20 C21 C22 C23 -0.53(19) . . . . ?
C21 C22 C23 C24 0.1(2) . . . . ?
C22 C23 C24 C19 1.02(19) . . . . ?
C24 C19 C20 C21 1.17(18) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.451
_oxdiff_exptl_absorpt_empirical_full_min 0.558
