# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2063993'
loop_
_audit_author_name
_audit_author_address
'Xiao-Gang Yang'
;Luoyang Normal University
China
;
_audit_update_record             
;
2021-02-20 deposited with the CCDC.	2021-03-29 downloaded from the CCDC.
;
_audit_creation_date             2020-09-07
_audit_creation_method           
;
Olex2 1.2
(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 H16 Cd N2 O5, 0.5(O)'
_chemical_formula_sum            'C22 H18 Cd N2 O5.50'
_chemical_formula_weight         510.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Cd'
_chemical_oxdiff_usercomment     107
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'
Cd Cd -0.8075 1.2024 '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      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   10.1841(3)
_cell_length_b                   9.5035(4)
_cell_length_c                   21.6676(11)
_cell_angle_alpha                90
_cell_angle_beta                 91.787(4)
_cell_angle_gamma                90
_cell_volume                     2096.07(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3896
_cell_measurement_temperature    288.63(10)
_cell_measurement_theta_max      26.9810
_cell_measurement_theta_min      3.7590
_shelx_estimated_absorpt_T_max   0.813
_shelx_estimated_absorpt_T_min   0.774
_exptl_absorpt_coefficient_mu    1.081
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41r (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    1.619
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.819
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9328
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.819
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.936
_diffrn_reflns_theta_min         3.408
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      288.63(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.819
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00  43.00   1.00    6.00    --   13.55 -19.00   0.00   86
  2  ω     -9.00  18.00   1.00    6.00    --  -12.53 -99.00-120.00   27
  3  ω     15.00  53.00   1.00    6.00    --   13.55 -99.00-150.00   38
  4  ω    -19.00  12.00   1.00    6.00    --  -12.53 -99.00 -60.00   31
  5  ω    -31.00   9.00   1.00    6.00    --  -12.53   0.00-150.00   40
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0050167000
_diffrn_orient_matrix_UB_12      -0.0634007000
_diffrn_orient_matrix_UB_13      0.0170294000
_diffrn_orient_matrix_UB_21      -0.0054618000
_diffrn_orient_matrix_UB_22      -0.0386333000
_diffrn_orient_matrix_UB_23      -0.0279766000
_diffrn_orient_matrix_UB_31      0.0692843000
_diffrn_orient_matrix_UB_32      -0.0076416000
_diffrn_orient_matrix_UB_33      0.0000559000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\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                3236
_reflns_number_total             4133
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.66
_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 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.909
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4133
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0601
_refine_ls_restrained_S_all      1.063
_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)+(0.1019P)²+8.8152P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1801
_refine_ls_wR_factor_ref         0.1916
_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. Uiso/Uaniso restraints and constraints
Uanis(O6) \\sim Ueq, Uanis(C10) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C9(H9a,H9b)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16),
 C18(H18), C19(H19), C20(H20)
3.c Idealised Me refined as rotating group:
 C10(H10a,H10b,H10c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.60916(4) 0.69696(5) 0.68448(2) 0.0262(2) Uani 1 1 d . . . . .
O3 O 0.1315(5) 0.6835(7) 0.8166(3) 0.0594(19) Uani 1 1 d . . . . .
O1 O 0.7365(4) 0.8613(6) 0.8420(3) 0.0431(14) Uani 1 1 d . . . . .
O2 O 0.6216(5) 0.7002(5) 0.7902(2) 0.0362(12) Uani 1 1 d . . . . .
O4 O 0.0363(5) 0.8643(7) 0.8560(4) 0.064(2) Uani 1 1 d . . . . .
O5 O 0.3934(6) 1.1463(8) 0.9541(4) 0.066(2) Uani 1 1 d . . . . .
N1 N 0.6489(6) 0.5931(7) 0.5876(3) 0.0342(14) Uani 1 1 d . . . . .
N2 N 0.6064(5) 0.4518(7) 0.6949(3) 0.0326(15) Uani 1 1 d . . . . .
C1 C 0.5041(6) 0.8671(8) 0.8490(3) 0.0273(15) Uani 1 1 d . . . . .
C2 C 0.3841(6) 0.8069(7) 0.8341(3) 0.0278(15) Uani 1 1 d . . . . .
H2 H 0.3794 0.7290 0.8081 0.033 Uiso 1 1 calc R . . . .
C3 C 0.2696(6) 0.8633(8) 0.8580(3) 0.0291(15) Uani 1 1 d . . . . .
C4 C 0.2775(7) 0.9772(9) 0.8979(4) 0.0386(18) Uani 1 1 d . . . . .
H4 H 0.2013 1.0133 0.9143 0.046 Uiso 1 1 calc R . . . .
C5 C 0.3985(7) 1.0385(8) 0.9136(4) 0.0405(19) Uani 1 1 d . . . . .
C6 C 0.5140(7) 0.9823(8) 0.8896(4) 0.0354(17) Uani 1 1 d . . . . .
H6 H 0.5955 1.0206 0.9004 0.042 Uiso 1 1 calc R . . . .
C7 C 0.6290(6) 0.8065(8) 0.8249(3) 0.0285(15) Uani 1 1 d . . . . .
C8 C 0.1370(7) 0.7999(8) 0.8421(4) 0.0324(16) Uani 1 1 d . . . . .
C9 C 0.5114(11) 1.2225(12) 0.9714(6) 0.074(3) Uani 1 1 d . . . . .
H9A H 0.5848 1.1584 0.9773 0.089 Uiso 1 1 calc R . . A 1
H9B H 0.4998 1.2741 1.0095 0.089 Uiso 1 1 calc R . . A 1
C10 C 0.535(2) 1.320(2) 0.9201(9) 0.144(7) Uani 1 1 d . U . B 1
H10A H 0.5747 1.2700 0.8870 0.216 Uiso 1 1 calc GR . . B 1
H10B H 0.5930 1.3940 0.9341 0.216 Uiso 1 1 calc GR . . B 1
H10C H 0.4532 1.3601 0.9056 0.216 Uiso 1 1 calc GR . . B 1
C11 C 0.6706(8) 0.6617(9) 0.5365(4) 0.0412(19) Uani 1 1 d . . . . .
H11 H 0.6811 0.7589 0.5384 0.049 Uiso 1 1 calc R . . . .
C12 C 0.6784(8) 0.5949(12) 0.4790(4) 0.054(2) Uani 1 1 d . . . . .
H12 H 0.6909 0.6472 0.4434 0.064 Uiso 1 1 calc R . . . .
C13 C 0.6675(8) 0.4517(11) 0.4761(4) 0.050(2) Uani 1 1 d . . . . .
H13 H 0.6742 0.4050 0.4386 0.060 Uiso 1 1 calc R . . . .
C14 C 0.6459(7) 0.3759(10) 0.5309(4) 0.042(2) Uani 1 1 d . . . . .
C15 C 0.6330(9) 0.2265(11) 0.5315(5) 0.055(2) Uani 1 1 d . . . . .
H15 H 0.6382 0.1774 0.4945 0.065 Uiso 1 1 calc R . . . .
C16 C 0.6140(9) 0.1556(11) 0.5830(5) 0.058(3) Uani 1 1 d . . . . .
H16 H 0.6068 0.0580 0.5818 0.069 Uiso 1 1 calc R . . . .
C17 C 0.6044(9) 0.2295(9) 0.6410(5) 0.048(2) Uani 1 1 d . . . . .
C18 C 0.5878(11) 0.1609(11) 0.6978(5) 0.067(3) Uani 1 1 d . . . . .
H18 H 0.5837 0.0632 0.6996 0.080 Uiso 1 1 calc R . . . .
C19 C 0.5781(12) 0.2383(11) 0.7495(5) 0.067(3) Uani 1 1 d . . . . .
H19 H 0.5654 0.1943 0.7871 0.080 Uiso 1 1 calc R . . . .
C20 C 0.5871(9) 0.3832(10) 0.7466(4) 0.047(2) Uani 1 1 d . . . . .
H20 H 0.5791 0.4346 0.7828 0.057 Uiso 1 1 calc R . . . .
C21 C 0.6162(6) 0.3765(8) 0.6421(4) 0.0320(16) Uani 1 1 d . . . . .
C22 C 0.6380(6) 0.4493(8) 0.5854(3) 0.0318(16) Uani 1 1 d . . . . .
O6 O 0.2500 0.310(2) 0.7500 0.149(7) Uani 1 2 d S TU P . .


_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
Cd1 O3 2.454(6) 2_556 ?
Cd1 O1 2.301(5) 2_656 ?
Cd1 O2 2.290(5) . ?
Cd1 O4 2.326(6) 2_556 ?
Cd1 N1 2.367(6) . ?
Cd1 N2 2.341(6) . ?
Cd1 C8 2.736(7) 2_556 ?
O3 Cd1 2.454(6) 2_556 ?
O3 C8 1.237(9) . ?
O1 Cd1 2.301(5) 2_656 ?
O1 C7 1.258(8) . ?
O2 C7 1.261(9) . ?
O4 Cd1 2.326(6) 2_556 ?
O4 C8 1.240(9) . ?
O5 C5 1.352(9) . ?
O5 C9 1.443(11) . ?
N1 C11 1.309(10) . ?
N1 C22 1.372(10) . ?
N2 C20 1.316(10) . ?
N2 C21 1.356(10) . ?
C1 C2 1.378(9) . ?
C1 C6 1.406(10) . ?
C1 C7 1.504(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.398(9) . ?
C3 C4 1.385(11) . ?
C3 C8 1.509(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.395(10) . ?
C5 C6 1.406(10) . ?
C6 H6 0.9300 . ?
C8 Cd1 2.736(7) 2_556 ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.47(2) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C12 1.403(12) . ?
C12 H12 0.9300 . ?
C12 C13 1.366(14) . ?
C13 H13 0.9300 . ?
C13 C14 1.413(13) . ?
C14 C15 1.426(14) . ?
C14 C22 1.376(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.323(15) . ?
C16 H16 0.9300 . ?
C16 C17 1.447(14) . ?
C17 C18 1.407(15) . ?
C17 C21 1.403(12) . ?
C18 H18 0.9300 . ?
C18 C19 1.346(15) . ?
C19 H19 0.9300 . ?
C19 C20 1.381(14) . ?
C20 H20 0.9300 . ?
C21 C22 1.434(11) . ?

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
O3 Cd1 C8 26.9(2) 2_556 2_556 ?
O1 Cd1 O3 136.30(19) 2_656 2_556 ?
O1 Cd1 O4 82.77(19) 2_656 2_556 ?
O1 Cd1 N1 85.7(2) 2_656 . ?
O1 Cd1 N2 135.24(19) 2_656 . ?
O1 Cd1 C8 109.5(2) 2_656 2_556 ?
O2 Cd1 O3 92.0(2) . 2_556 ?
O2 Cd1 O1 102.9(2) . 2_656 ?
O2 Cd1 O4 112.5(2) . 2_556 ?
O2 Cd1 N1 152.5(2) . . ?
O2 Cd1 N2 85.2(2) . . ?
O2 Cd1 C8 103.1(2) . 2_556 ?
O4 Cd1 O3 53.7(2) 2_556 2_556 ?
O4 Cd1 N1 94.3(2) 2_556 . ?
O4 Cd1 N2 135.0(2) 2_556 . ?
O4 Cd1 C8 26.8(2) 2_556 2_556 ?
N1 Cd1 O3 99.7(2) . 2_556 ?
N1 Cd1 C8 98.3(2) . 2_556 ?
N2 Cd1 O3 86.2(2) . 2_556 ?
N2 Cd1 N1 71.0(2) . . ?
N2 Cd1 C8 111.2(2) . 2_556 ?
C8 O3 Cd1 89.4(5) . 2_556 ?
C7 O1 Cd1 104.0(5) . 2_656 ?
C7 O2 Cd1 127.5(5) . . ?
C8 O4 Cd1 95.3(5) . 2_556 ?
C5 O5 C9 120.0(7) . . ?
C11 N1 Cd1 125.5(6) . . ?
C11 N1 C22 118.9(7) . . ?
C22 N1 Cd1 115.4(5) . . ?
C20 N2 Cd1 125.3(6) . . ?
C20 N2 C21 118.3(7) . . ?
C21 N2 Cd1 116.2(5) . . ?
C2 C1 C6 121.0(6) . . ?
C2 C1 C7 120.8(6) . . ?
C6 C1 C7 118.1(6) . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.9(7) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C8 120.9(7) . . ?
C4 C3 C2 119.8(6) . . ?
C4 C3 C8 119.3(6) . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.8(7) . . ?
C5 C4 H4 119.6 . . ?
O5 C5 C4 115.1(7) . . ?
O5 C5 C6 125.3(7) . . ?
C4 C5 C6 119.6(7) . . ?
C1 C6 H6 120.6 . . ?
C5 C6 C1 118.9(6) . . ?
C5 C6 H6 120.6 . . ?
O1 C7 O2 122.8(6) . . ?
O1 C7 C1 118.5(6) . . ?
O2 C7 C1 118.6(6) . . ?
O3 C8 Cd1 63.8(4) . 2_556 ?
O3 C8 O4 121.6(7) . . ?
O3 C8 C3 119.1(6) . . ?
O4 C8 Cd1 57.9(4) . 2_556 ?
O4 C8 C3 119.3(7) . . ?
C3 C8 Cd1 177.1(5) . 2_556 ?
O5 C9 H9A 110.5 . . ?
O5 C9 H9B 110.5 . . ?
O5 C9 C10 106.0(12) . . ?
H9A C9 H9B 108.7 . . ?
C10 C9 H9A 110.5 . . ?
C10 C9 H9B 110.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 H11 118.6 . . ?
N1 C11 C12 122.8(9) . . ?
C12 C11 H11 118.6 . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 119.0(9) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 118.9(8) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 C15 122.2(8) . . ?
C22 C14 C13 118.5(8) . . ?
C22 C14 C15 119.3(8) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 C14 122.1(9) . . ?
C16 C15 H15 119.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.1(9) . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 123.2(9) . . ?
C21 C17 C16 119.4(9) . . ?
C21 C17 C18 117.3(9) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.2(10) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.1(10) . . ?
C20 C19 H19 120.0 . . ?
N2 C20 C19 122.9(9) . . ?
N2 C20 H20 118.5 . . ?
C19 C20 H20 118.5 . . ?
N2 C21 C17 122.1(8) . . ?
N2 C21 C22 119.1(7) . . ?
C17 C21 C22 118.8(7) . . ?
N1 C22 C14 121.9(8) . . ?
N1 C22 C21 117.8(7) . . ?
C14 C22 C21 120.4(7) . . ?

_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 1.121
_oxdiff_exptl_absorpt_empirical_full_min 0.886
