# 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_a190515a
_database_code_depnum_ccdc_archive 'CCDC 2020077'
loop_
_audit_author_name
_audit_author_address
'Xiuguang Wang'
;tianjin normal university
China
;
_audit_update_record             
;
2020-07-30 deposited with the CCDC.	2020-10-23 downloaded from the CCDC.
;
_audit_creation_date             2019-05-16
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H21 N3 O5'
_chemical_formula_sum            'C22 H21 N3 O5'
_chemical_formula_weight         407.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   11.37732(18)
_cell_length_b                   10.81579(14)
_cell_length_c                   16.3742(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.9035(14)
_cell_angle_gamma                90
_cell_volume                     1990.64(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7240
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.7520
_cell_measurement_theta_min      3.9040
_shelx_estimated_absorpt_T_max   0.855
_shelx_estimated_absorpt_T_min   0.823
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70256
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12087
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.066
_diffrn_reflns_theta_max         67.066
_diffrn_reflns_theta_min         3.933
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -130.00  38.00   1.00    1.58    --  -41.49   0.00 -30.00  168
  2  ω     30.00  97.00   1.00    1.58    --   41.49-125.00-120.00   67
  3  ω     27.00  53.00   1.00    1.58    --   41.49-125.00 -30.00   26
  4  ω    -33.00  52.00   1.00    1.58    --   41.49 -38.00   0.00   85
  5  ω      2.00  58.00   1.00    1.58    --   41.49 -99.00  30.00   56
  6  ω     84.00 177.00   1.00    6.33    --  107.08  45.00  60.00   93
  7  ω     82.00 171.00   1.00    6.33    --  107.08  45.00 -30.00   89
  8  ω    143.00 176.00   1.00    6.33    --  107.08  30.00-150.00   33
  9  ω     26.00 110.00   1.00    6.33    --  107.08 -93.00-162.00   84
 10  ω     98.00 163.00   1.00    6.33    --  107.08 125.00 -90.00   65
 11  ω     38.00 107.00   1.00    6.33    --  107.08-125.00   0.00   69
 12  ω     96.00 168.00   1.00    6.33    --  107.08 125.00 150.00   72
 13  ω     30.00 109.00   1.00    6.33    --  107.08 -94.00  90.00   79
 14  ω     79.00 178.00   1.00    6.33    --  107.08  77.00   0.00   99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0617040000
_diffrn_orient_matrix_UB_12      0.0376471000
_diffrn_orient_matrix_UB_13      0.0736194000
_diffrn_orient_matrix_UB_21      0.0639367000
_diffrn_orient_matrix_UB_22      0.1259313000
_diffrn_orient_matrix_UB_23      0.0042743000
_diffrn_orient_matrix_UB_31      -0.1043852000
_diffrn_orient_matrix_UB_32      0.0548886000
_diffrn_orient_matrix_UB_33      -0.0602243000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3167
_reflns_number_total             3545
_reflns_odcompleteness_completeness 99.55
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.221
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.0023(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3545
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.029
_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)+(0.0765P)²+0.4032P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1265
_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:
 C3(H3), C18(H18)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14), C15(H15)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C)
;
_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
O0AA O 0.17002(11) 0.54033(11) 0.42803(7) 0.0495(3) Uani 1 1 d . . . . .
O1 O 0.52499(13) 0.49474(12) 0.38029(7) 0.0604(4) Uani 1 1 d . . . . .
O2 O 0.53642(13) 0.37530(12) 0.27110(8) 0.0632(4) Uani 1 1 d . . . . .
O3 O 0.59241(11) 0.58790(14) 0.16552(8) 0.0620(4) Uani 1 1 d . . . . .
O4 O 0.40398(11) 0.58173(12) 0.10283(7) 0.0549(3) Uani 1 1 d . . . . .
N1 N 0.14419(11) 0.30398(11) 0.29650(7) 0.0368(3) Uani 1 1 d . . . . .
N2 N 0.05942(12) 0.12756(12) 0.34414(9) 0.0453(3) Uani 1 1 d . . . . .
N3 N 0.27713(11) 0.60936(11) 0.32960(7) 0.0383(3) Uani 1 1 d . . . . .
C1 C 0.19647(12) 0.42046(13) 0.30441(8) 0.0343(3) Uani 1 1 d . . . . .
C2 C 0.25497(13) 0.44482(13) 0.24050(9) 0.0358(3) Uani 1 1 d . . . . .
C3 C 0.31020(13) 0.57111(13) 0.25037(9) 0.0364(3) Uani 1 1 d . . . . .
H3 H 0.2708 0.6253 0.2065 0.044 Uiso 1 1 calc R . . . .
C4 C 0.20896(13) 0.52519(13) 0.36325(9) 0.0359(3) Uani 1 1 d . . . . .
C5 C 0.17137(13) 0.25463(13) 0.22186(9) 0.0370(3) Uani 1 1 d . . . . .
C6 C 0.24122(13) 0.34132(13) 0.18573(9) 0.0374(3) Uani 1 1 d . . . . .
C7 C 0.27758(16) 0.31445(16) 0.10986(10) 0.0505(4) Uani 1 1 d . . . . .
H7 H 0.3244 0.3700 0.0858 0.061 Uiso 1 1 calc R . . . .
C8 C 0.24296(19) 0.20486(18) 0.07164(11) 0.0610(5) Uani 1 1 d . . . . .
H8 H 0.2665 0.1861 0.0211 0.073 Uiso 1 1 calc R . . . .
C9 C 0.17294(19) 0.12092(18) 0.10734(12) 0.0609(5) Uani 1 1 d . . . . .
H9 H 0.1504 0.0474 0.0798 0.073 Uiso 1 1 calc R . . . .
C10 C 0.13613(16) 0.14372(16) 0.18229(11) 0.0506(4) Uani 1 1 d . . . . .
H10 H 0.0895 0.0871 0.2056 0.061 Uiso 1 1 calc R . . . .
C11 C 0.06725(12) 0.24984(13) 0.34705(9) 0.0357(3) Uani 1 1 d . . . . .
C12 C -0.01536(16) 0.07390(16) 0.38867(11) 0.0516(4) Uani 1 1 d . . . . .
H12 H -0.0231 -0.0117 0.3860 0.062 Uiso 1 1 calc R . . . .
C13 C -0.08148(16) 0.13768(17) 0.43816(11) 0.0540(4) Uani 1 1 d . . . . .
H13 H -0.1323 0.0965 0.4683 0.065 Uiso 1 1 calc R . . . .
C14 C -0.07012(16) 0.26444(18) 0.44175(11) 0.0544(4) Uani 1 1 d . . . . .
H14 H -0.1123 0.3105 0.4755 0.065 Uiso 1 1 calc R . . . .
C15 C 0.00450(15) 0.32261(15) 0.39476(10) 0.0463(4) Uani 1 1 d . . . . .
H15 H 0.0123 0.4082 0.3952 0.056 Uiso 1 1 calc R . . . .
C16 C 0.28663(15) 0.73701(13) 0.35789(10) 0.0426(4) Uani 1 1 d . . . . .
H16A H 0.3615 0.7712 0.3471 0.051 Uiso 1 1 calc R . . . .
H16B H 0.2870 0.7389 0.4172 0.051 Uiso 1 1 calc R . . . .
C17 C 0.1868(2) 0.81577(19) 0.31642(17) 0.0808(7) Uani 1 1 d . . . . .
H17A H 0.1872 0.8159 0.2578 0.121 Uiso 1 1 calc GR . . . .
H17B H 0.1966 0.8988 0.3371 0.121 Uiso 1 1 calc GR . . . .
H17C H 0.1124 0.7832 0.3277 0.121 Uiso 1 1 calc GR . . . .
C18 C 0.44646(13) 0.57683(13) 0.25149(9) 0.0380(3) Uani 1 1 d . . . . .
H18 H 0.4755 0.6537 0.2792 0.046 Uiso 1 1 calc R . . . .
C19 C 0.50909(14) 0.47013(14) 0.30017(10) 0.0413(3) Uani 1 1 d . . . . .
C20 C 0.5825(3) 0.3995(2) 0.43451(14) 0.0826(7) Uani 1 1 d . . . . .
H20A H 0.6491 0.3670 0.4119 0.124 Uiso 1 1 calc GR . . . .
H20B H 0.5269 0.3342 0.4394 0.124 Uiso 1 1 calc GR . . . .
H20C H 0.6097 0.4341 0.4881 0.124 Uiso 1 1 calc GR . . . .
C21 C 0.47579(14) 0.58083(14) 0.16449(10) 0.0423(4) Uani 1 1 d . . . . .
C22 C 0.63138(19) 0.5916(3) 0.08573(13) 0.0729(6) Uani 1 1 d . . . . .
H22A H 0.6067 0.5174 0.0557 0.109 Uiso 1 1 calc GR . . . .
H22B H 0.7165 0.5980 0.0931 0.109 Uiso 1 1 calc GR . . . .
H22C H 0.5968 0.6620 0.0553 0.109 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
O0AA C4 1.2222(18) . ?
O1 C19 1.323(2) . ?
O1 C20 1.449(2) . ?
O2 C19 1.192(2) . ?
O3 C21 1.326(2) . ?
O3 C22 1.444(2) . ?
O4 C21 1.196(2) . ?
N1 C1 1.3907(18) . ?
N1 C5 1.4111(18) . ?
N1 C11 1.4206(18) . ?
N2 C11 1.326(2) . ?
N2 C12 1.336(2) . ?
N3 C3 1.4653(17) . ?
N3 C4 1.3661(19) . ?
N3 C16 1.4550(18) . ?
C1 C2 1.350(2) . ?
C1 C4 1.4796(19) . ?
C2 C3 1.5017(19) . ?
C2 C6 1.428(2) . ?
C3 H3 0.9800 . ?
C3 C18 1.549(2) . ?
C5 C6 1.416(2) . ?
C5 C10 1.392(2) . ?
C6 C7 1.399(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.369(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.395(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.379(2) . ?
C10 H10 0.9300 . ?
C11 C15 1.383(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.374(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.378(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.382(2) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.496(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18 0.9800 . ?
C18 C19 1.516(2) . ?
C18 C21 1.513(2) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 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
C19 O1 C20 116.36(15) . . ?
C21 O3 C22 115.89(14) . . ?
C1 N1 C5 105.98(11) . . ?
C1 N1 C11 127.77(12) . . ?
C5 N1 C11 125.87(12) . . ?
C11 N2 C12 117.30(14) . . ?
C4 N3 C3 114.12(11) . . ?
C4 N3 C16 121.52(12) . . ?
C16 N3 C3 122.22(12) . . ?
N1 C1 C4 138.65(13) . . ?
C2 C1 N1 111.08(12) . . ?
C2 C1 C4 110.25(12) . . ?
C1 C2 C3 110.02(12) . . ?
C1 C2 C6 108.34(13) . . ?
C6 C2 C3 141.64(13) . . ?
N3 C3 C2 101.04(11) . . ?
N3 C3 H3 109.2 . . ?
N3 C3 C18 111.84(12) . . ?
C2 C3 H3 109.2 . . ?
C2 C3 C18 116.04(12) . . ?
C18 C3 H3 109.2 . . ?
O0AA C4 N3 124.43(13) . . ?
O0AA C4 C1 131.04(14) . . ?
N3 C4 C1 104.52(11) . . ?
N1 C5 C6 108.89(12) . . ?
C10 C5 N1 130.01(14) . . ?
C10 C5 C6 121.04(13) . . ?
C5 C6 C2 105.70(12) . . ?
C7 C6 C2 134.57(14) . . ?
C7 C6 C5 119.70(13) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 C6 118.81(15) . . ?
C8 C7 H7 120.6 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 120.96(15) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 119.0 . . ?
C10 C9 C8 121.91(16) . . ?
C10 C9 H9 119.0 . . ?
C5 C10 H10 121.2 . . ?
C9 C10 C5 117.58(15) . . ?
C9 C10 H10 121.2 . . ?
N2 C11 N1 115.74(13) . . ?
N2 C11 C15 123.39(14) . . ?
C15 C11 N1 120.87(13) . . ?
N2 C12 H12 118.1 . . ?
N2 C12 C13 123.85(16) . . ?
C13 C12 H12 118.1 . . ?
C12 C13 H13 121.0 . . ?
C12 C13 C14 117.95(15) . . ?
C14 C13 H13 121.0 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.39(16) . . ?
C15 C14 H14 120.3 . . ?
C11 C15 H15 121.0 . . ?
C14 C15 C11 118.08(15) . . ?
C14 C15 H15 121.0 . . ?
N3 C16 H16A 109.1 . . ?
N3 C16 H16B 109.1 . . ?
N3 C16 C17 112.46(14) . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C3 C18 H18 107.7 . . ?
C19 C18 C3 111.34(12) . . ?
C19 C18 H18 107.7 . . ?
C21 C18 C3 110.87(12) . . ?
C21 C18 H18 107.7 . . ?
C21 C18 C19 111.25(12) . . ?
O1 C19 C18 110.43(13) . . ?
O2 C19 O1 124.39(15) . . ?
O2 C19 C18 125.12(15) . . ?
O1 C20 H20A 109.5 . . ?
O1 C20 H20B 109.5 . . ?
O1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C21 C18 110.82(13) . . ?
O4 C21 O3 124.15(14) . . ?
O4 C21 C18 124.98(14) . . ?
O3 C22 H22A 109.5 . . ?
O3 C22 H22B 109.5 . . ?
O3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
N1 C1 C2 C3 179.82(12) . . . . ?
N1 C1 C2 C6 0.71(17) . . . . ?
N1 C1 C4 O0AA -1.8(3) . . . . ?
N1 C1 C4 N3 178.42(16) . . . . ?
N1 C5 C6 C2 -0.30(16) . . . . ?
N1 C5 C6 C7 -178.69(14) . . . . ?
N1 C5 C10 C9 177.59(17) . . . . ?
N1 C11 C15 C14 179.14(15) . . . . ?
N2 C11 C15 C14 0.0(3) . . . . ?
N2 C12 C13 C14 0.2(3) . . . . ?
N3 C3 C18 C19 75.14(15) . . . . ?
N3 C3 C18 C21 -160.43(11) . . . . ?
C1 N1 C5 C6 0.70(16) . . . . ?
C1 N1 C5 C10 -176.40(17) . . . . ?
C1 N1 C11 N2 -159.37(14) . . . . ?
C1 N1 C11 C15 21.4(2) . . . . ?
C1 C2 C3 N3 1.95(16) . . . . ?
C1 C2 C3 C18 123.09(14) . . . . ?
C1 C2 C6 C5 -0.24(16) . . . . ?
C1 C2 C6 C7 177.79(18) . . . . ?
C2 C1 C4 O0AA 179.77(16) . . . . ?
C2 C1 C4 N3 -0.06(16) . . . . ?
C2 C3 C18 C19 -40.04(17) . . . . ?
C2 C3 C18 C21 84.39(15) . . . . ?
C2 C6 C7 C8 -176.91(18) . . . . ?
C3 N3 C4 O0AA -178.42(14) . . . . ?
C3 N3 C4 C1 1.42(16) . . . . ?
C3 N3 C16 C17 77.9(2) . . . . ?
C3 C2 C6 C5 -178.90(18) . . . . ?
C3 C2 C6 C7 -0.9(3) . . . . ?
C3 C18 C19 O1 -81.82(16) . . . . ?
C3 C18 C19 O2 95.58(19) . . . . ?
C3 C18 C21 O3 178.91(13) . . . . ?
C3 C18 C21 O4 1.2(2) . . . . ?
C4 N3 C3 C2 -2.08(16) . . . . ?
C4 N3 C3 C18 -126.14(13) . . . . ?
C4 N3 C16 C17 -84.5(2) . . . . ?
C4 C1 C2 C3 -1.26(17) . . . . ?
C4 C1 C2 C6 179.63(12) . . . . ?
C5 N1 C1 C2 -0.88(16) . . . . ?
C5 N1 C1 C4 -179.35(17) . . . . ?
C5 N1 C11 N2 28.7(2) . . . . ?
C5 N1 C11 C15 -150.52(15) . . . . ?
C5 C6 C7 C8 0.9(3) . . . . ?
C6 C2 C3 N3 -179.41(19) . . . . ?
C6 C2 C3 C18 -58.3(3) . . . . ?
C6 C5 C10 C9 0.8(3) . . . . ?
C6 C7 C8 C9 -0.1(3) . . . . ?
C7 C8 C9 C10 -0.4(4) . . . . ?
C8 C9 C10 C5 0.0(3) . . . . ?
C10 C5 C6 C2 177.12(15) . . . . ?
C10 C5 C6 C7 -1.3(2) . . . . ?
C11 N1 C1 C2 -174.10(13) . . . . ?
C11 N1 C1 C4 7.4(3) . . . . ?
C11 N1 C5 C6 174.09(13) . . . . ?
C11 N1 C5 C10 -3.0(3) . . . . ?
C11 N2 C12 C13 -1.6(3) . . . . ?
C12 N2 C11 N1 -177.70(14) . . . . ?
C12 N2 C11 C15 1.5(2) . . . . ?
C12 C13 C14 C15 1.3(3) . . . . ?
C13 C14 C15 C11 -1.4(3) . . . . ?
C16 N3 C3 C2 -165.65(13) . . . . ?
C16 N3 C3 C18 70.29(17) . . . . ?
C16 N3 C4 O0AA -14.7(2) . . . . ?
C16 N3 C4 C1 165.12(13) . . . . ?
C19 C18 C21 O3 -56.61(17) . . . . ?
C19 C18 C21 O4 125.73(17) . . . . ?
C20 O1 C19 O2 1.7(3) . . . . ?
C20 O1 C19 C18 179.11(17) . . . . ?
C21 C18 C19 O1 153.97(14) . . . . ?
C21 C18 C19 O2 -28.6(2) . . . . ?
C22 O3 C21 O4 -2.6(3) . . . . ?
C22 O3 C21 C18 179.68(16) . . . . ?


_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 1.556
_oxdiff_exptl_absorpt_empirical_full_min 0.826
