# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 2267719'
loop_
_audit_author_name
_audit_author_address
'Yong You'
;Chengdu University
China
;
_audit_update_record             
;
2023-06-06 deposited with the CCDC.	2023-09-14 downloaded from the CCDC.
;
_audit_creation_date             2022-05-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H26 N4 O3, C4 H8 O, 1(H2 O)'
_chemical_formula_sum            'C32 H36 N4 O5'
_chemical_formula_weight         556.65
_chemical_absolute_configuration ad
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   21.4211(19)
_cell_length_b                   10.3788(8)
_cell_length_c                   15.9818(14)
_cell_angle_alpha                90
_cell_angle_beta                 93.591(5)
_cell_angle_gamma                90
_cell_volume                     3546.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7091
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      56.00
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.957
_exptl_absorpt_coefficient_mu    0.367
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.5620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1132 before and 0.0701 after correction.
The Ratio of minimum to maximum transmission is 0.7475.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.043
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21563
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.200
_diffrn_reflns_theta_min         3.597
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   MetalJet
_diffrn_source_current           2.86
_diffrn_source_power             0.19937059999999998
_diffrn_source_type              'Liquid Metal source'
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.829
_reflns_Friedel_fraction_full    0.985
_reflns_Friedel_fraction_max     0.909
_reflns_number_gt                4909
_reflns_number_total             7656
_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       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX3 V2019.11-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details 
;
 Flack x determined using 1754 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.14(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         7656
_refine_ls_number_restraints     175
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.0923
_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)+(0.1953P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2367
_refine_ls_wR_factor_ref         0.2736
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O4-C32 = O4-C29
 1.44 with sigma of 0.02
 C32-C31 = C30-C29
 1.53 with sigma of 0.02
 C31-C30
 1.54 with sigma of 0.02
 O5-C36 = O5-C33
 1.44 with sigma of 0.02
 C36-C35 = C34-C33
 1.53 with sigma of 0.02
 C35-C34
 1.54 with sigma of 0.02
 O4-C31 = O4-C30 = C32-C30 = C31-C29
 2.38 with sigma of 0.04
 O5-C35 = O5-C34 = C36-C34 = C35-C33
 2.38 with sigma of 0.04
 C31-C29 \\sim C32-C30
 with sigma of 0.04
 O4-C31 \\sim O4-C30
 with sigma of 0.04
 C32-C31 \\sim C31-C30 \\sim C30-C29
 with sigma of 0.02
 O4-C32 \\sim O4-C29
 with sigma of 0.02
 O5-C35 \\sim O5-C34
 with sigma of 0.04
 C35-C33 \\sim C36-C34
 with sigma of 0.04
 O5-C36 \\sim O5-C33
 with sigma of 0.02
 C36-C35 \\sim C35-C34 \\sim C34-C33
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O6 \\sim O7 \\sim O8: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 2A
O4 \\sim C32 \\sim C31 \\sim C30 \\sim C29: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O5 \\sim C36 \\sim C35 \\sim C34 \\sim C33: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C31 \\sim O4 \\sim C32 \\sim C29 \\sim C30: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C36 \\sim O5 \\sim C33 \\sim C35 \\sim C34: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Uanis(O8) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O4, C32, C31, C30, C29
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5, C36, C35, C34, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O4(0.5) C32(0.5) H32A(0.5) H32B(0.5) C31(0.5) H31A(0.5) H31B(0.5)
 C30(0.5) H30A(0.5) H30B(0.5) C29(0.5) H29A(0.5) H29B(0.5) O5(0.5) C36(0.5)
 H36A(0.5) H36B(0.5) C35(0.5) H35A(0.5) H35B(0.5) C34(0.5) H34B(0.5) H34A(0.5)
 C33(0.5) H33A(0.5) H33B(0.5) O6(0.33333) H6A(0.33333) H6B(0.33333) O7(0.33333)
 H7A(0.33333) H7B(0.33333) O8(0.33333) H8A(0.33333) H8B(0.33333)
6.a Riding coordinates:
 O6(H6A,H6B), O7(H7A,H7B), O8(H8A,H8B)
6.b Ternary CH refined with riding coordinates:
 C15(H15)
6.c Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C31(H31A,H31B), C30(H30A,H30B), C29(H29A,H29B), C36(H36A,
 H36B), C35(H35A,H35B), C34(H34B,H34A), C33(H33A,H33B)
6.d Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4), N2(H2), C4(H4A), C12(H12), C5(H5), C3(H3A), C17(H17), C2(H2A),
  C9(H9), C10(H10), C11(H11), C20(H20), C23(H23), C22(H22), C21(H21)
6.e Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C27(H27A,H27B,H27C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.2228(2) 0.1377(3) 0.2836(2) 0.0688(11) Uani 1 1 d . . . . .
O2 O 0.3833(2) 0.6080(4) 0.1565(2) 0.0634(10) Uani 1 1 d . . . . .
N1 N 0.2695(2) 0.3337(4) 0.2809(2) 0.0526(11) Uani 1 1 d . . . . .
O3 O 0.4660(2) 0.6603(5) 0.2467(3) 0.0719(11) Uani 1 1 d . . . . .
N3 N 0.3804(2) 0.5859(5) 0.2971(3) 0.0598(12) Uani 1 1 d . . . . .
H3 H 0.402658 0.587650 0.345269 0.072 Uiso 1 1 calc R U . . .
N4 N 0.2393(3) 0.8650(4) 0.2653(3) 0.0742(16) Uani 1 1 d . . . . .
H4 H 0.240855 0.949330 0.260079 0.089 Uiso 1 1 calc R U . . .
N2 N 0.2661(2) 0.4606(4) 0.1583(2) 0.0561(11) Uani 1 1 d . . . . .
H2 H 0.259867 0.541008 0.142398 0.067 Uiso 1 1 calc R U . . .
C6 C 0.2291(3) 0.2424(4) 0.1517(3) 0.0504(12) Uani 1 1 d . . . . .
C24 C 0.4078(3) 0.6190(5) 0.2269(3) 0.0577(13) Uani 1 1 d . . . . .
C7 C 0.2411(3) 0.2295(5) 0.2429(3) 0.0537(12) Uani 1 1 d . . . . .
C13 C 0.3033(3) 0.4814(5) 0.3790(3) 0.0509(11) Uani 1 1 d . . . . .
C4 C 0.1820(3) 0.1558(5) 0.0226(3) 0.0603(13) Uani 1 1 d . . . . .
H4A H 0.161964 0.086969 -0.007765 0.072 Uiso 1 1 calc R U . . .
C14 C 0.3144(3) 0.5469(5) 0.2959(3) 0.0551(13) Uani 1 1 d . . . . .
C1 C 0.2407(3) 0.3591(5) 0.1117(3) 0.0506(11) Uani 1 1 d . . . . .
C18 C 0.1862(4) 0.7938(5) 0.2671(4) 0.0698(17) Uani 1 1 d . . . . .
C8 C 0.2781(3) 0.3594(5) 0.3679(3) 0.0521(12) Uani 1 1 d . . . . .
C12 C 0.3145(3) 0.5309(5) 0.4586(3) 0.0588(13) Uani 1 1 d . . . . .
H12 H 0.330657 0.615556 0.466433 0.071 Uiso 1 1 calc R U . . .
C16 C 0.2714(3) 0.6596(5) 0.2798(3) 0.0553(13) Uani 1 1 d . . . . .
C5 C 0.1996(3) 0.1420(5) 0.1067(3) 0.0557(12) Uani 1 1 d . . . . .
H5 H 0.191508 0.063173 0.134266 0.067 Uiso 1 1 calc R U . . .
C3 C 0.1937(3) 0.2708(5) -0.0169(3) 0.0602(14) Uani 1 1 d . . . . .
H3A H 0.182101 0.280384 -0.074931 0.072 Uiso 1 1 calc R U . . .
C17 C 0.2908(4) 0.7839(5) 0.2730(3) 0.0650(15) Uani 1 1 d . . . . .
H17 H 0.333179 0.810918 0.273493 0.078 Uiso 1 1 calc R U . . .
C2 C 0.2223(3) 0.3726(5) 0.0269(3) 0.0621(14) Uani 1 1 d . . . . .
H2A H 0.229317 0.451685 -0.000962 0.075 Uiso 1 1 calc R U . . .
C15 C 0.3030(3) 0.4299(5) 0.2333(3) 0.0554(13) Uani 1 1 d . . . . .
H15 H 0.344171 0.393670 0.218469 0.066 Uiso 1 1 calc R U . . .
C19 C 0.2044(3) 0.6625(5) 0.2774(3) 0.0632(15) Uani 1 1 d . . . . .
C9 C 0.2653(3) 0.2831(5) 0.4342(3) 0.0661(16) Uani 1 1 d . . . . .
H9 H 0.248976 0.198772 0.425609 0.079 Uiso 1 1 calc R U . . .
C10 C 0.2768(4) 0.3315(5) 0.5143(3) 0.0686(17) Uani 1 1 d . . . . .
H10 H 0.267724 0.280413 0.561374 0.082 Uiso 1 1 calc R U . . .
C11 C 0.3017(3) 0.4555(5) 0.5266(3) 0.0668(16) Uani 1 1 d . . . . .
H11 H 0.309909 0.487672 0.581852 0.080 Uiso 1 1 calc R U . . .
C26 C 0.5081(3) 0.7037(6) 0.1833(4) 0.0702(16) Uani 1 1 d . . . . .
C20 C 0.1570(3) 0.5709(6) 0.2809(5) 0.0792(19) Uani 1 1 d . . . . .
H20 H 0.167031 0.481841 0.284964 0.095 Uiso 1 1 calc R U . . .
C23 C 0.1246(5) 0.8328(8) 0.2631(6) 0.098(3) Uani 1 1 d . . . . .
H23 H 0.113740 0.921185 0.257065 0.117 Uiso 1 1 calc R U . . .
C28 C 0.5660(4) 0.7408(9) 0.2327(5) 0.087(2) Uani 1 1 d . . . . .
H28A H 0.557570 0.814995 0.268162 0.131 Uiso 1 1 calc R U . . .
H28B H 0.598402 0.763568 0.194595 0.131 Uiso 1 1 calc R U . . .
H28C H 0.580543 0.668275 0.268106 0.131 Uiso 1 1 calc R U . . .
C27 C 0.4793(5) 0.8204(9) 0.1364(8) 0.114(4) Uani 1 1 d . . . . .
H27A H 0.439802 0.795035 0.106756 0.171 Uiso 1 1 calc R U . . .
H27B H 0.508299 0.851692 0.095858 0.171 Uiso 1 1 calc R U . . .
H27C H 0.471508 0.888973 0.176547 0.171 Uiso 1 1 calc R U . . .
C22 C 0.0796(5) 0.7400(9) 0.2682(7) 0.108(3) Uani 1 1 d . . . . .
H22 H 0.036858 0.764914 0.264584 0.130 Uiso 1 1 calc R U . . .
C21 C 0.0945(4) 0.6111(9) 0.2785(7) 0.107(3) Uani 1 1 d . . . . .
H21 H 0.062212 0.549526 0.283942 0.128 Uiso 1 1 calc R U . . .
C25 C 0.5196(4) 0.5928(9) 0.1219(5) 0.093(2) Uani 1 1 d . . . . .
H25A H 0.526443 0.512473 0.153309 0.140 Uiso 1 1 calc R U . . .
H25B H 0.556538 0.612243 0.090964 0.140 Uiso 1 1 calc R U . . .
H25C H 0.483033 0.583341 0.082311 0.140 Uiso 1 1 calc R U . . .
O4 O 0.4071(12) 0.0857(16) 0.0234(15) 0.190(6) Uani 0.5 1 d D U P . .
C32 C 0.4140(18) 0.168(2) 0.0990(17) 0.183(7) Uani 0.5 1 d D U P . .
H32A H 0.378297 0.155605 0.134659 0.220 Uiso 0.5 1 calc R U P . .
H32B H 0.453231 0.147368 0.132414 0.220 Uiso 0.5 1 calc R U P . .
C31 C 0.4154(17) 0.3014(18) 0.0670(17) 0.169(7) Uani 0.5 1 d D U P . .
H31A H 0.389310 0.357669 0.100647 0.203 Uiso 0.5 1 calc R U P . .
H31B H 0.458816 0.334636 0.071604 0.203 Uiso 0.5 1 calc R U P . .
C30 C 0.3913(16) 0.3023(18) -0.0212(18) 0.170(7) Uani 0.5 1 d D U P . .
H30A H 0.423779 0.332362 -0.058068 0.204 Uiso 0.5 1 calc R U P . .
H30B H 0.354303 0.359116 -0.029022 0.204 Uiso 0.5 1 calc R U P . .
C29 C 0.3740(16) 0.1650(19) -0.0400(19) 0.174(6) Uani 0.5 1 d D U P . .
H29A H 0.328258 0.153009 -0.038049 0.209 Uiso 0.5 1 calc R U P . .
H29B H 0.386326 0.140922 -0.096579 0.209 Uiso 0.5 1 calc R U P . .
O5 O 0.3978(9) -0.1099(18) 0.4938(14) 0.173(6) Uani 0.5 1 d D U P . .
C36 C 0.3828(13) 0.024(2) 0.4887(17) 0.168(7) Uani 0.5 1 d D U P . .
H36A H 0.408633 0.072722 0.531223 0.202 Uiso 0.5 1 calc R U P . .
H36B H 0.338172 0.037369 0.498739 0.202 Uiso 0.5 1 calc R U P . .
C35 C 0.3962(14) 0.068(2) 0.4015(17) 0.173(7) Uani 0.5 1 d D U P . .
H35A H 0.356952 0.088050 0.368138 0.207 Uiso 0.5 1 calc R U P . .
H35B H 0.423402 0.144973 0.403744 0.207 Uiso 0.5 1 calc R U P . .
C34 C 0.4287(12) -0.044(2) 0.3654(16) 0.163(7) Uani 0.5 1 d D U P . .
H34B H 0.474125 -0.027515 0.364901 0.195 Uiso 0.5 1 calc R U P . .
H34A H 0.412027 -0.060580 0.307146 0.195 Uiso 0.5 1 calc R U P . .
C33 C 0.4167(13) -0.158(2) 0.4198(15) 0.163(7) Uani 0.5 1 d D U P . .
H33A H 0.383727 -0.213368 0.392747 0.196 Uiso 0.5 1 calc R U P . .
H33B H 0.455264 -0.209530 0.429718 0.196 Uiso 0.5 1 calc R U P . .
O6 O 0.4693(7) 0.571(2) 0.4498(8) 0.091(5) Uani 0.3333 1 d . U P A 1
H6A H 0.488033 0.530194 0.491839 0.136 Uiso 0.3333 1 d R U P A 1
H6B H 0.462633 0.647704 0.468909 0.136 Uiso 0.3333 1 d R U P A 1
O7 O 0.4842(12) 0.495(3) 0.5694(13) 0.142(7) Uani 0.3333 1 d . U P B 2
H7A H 0.481885 0.561239 0.602021 0.213 Uiso 0.3333 1 d R U P B 2
H7B H 0.446975 0.460759 0.567851 0.213 Uiso 0.3333 1 d R U P B 2
O8 O 0.4803(14) 0.399(4) 0.5290(19) 0.160(8) Uani 0.3333 1 d . U P C 3
H8A H 0.465358 0.449340 0.490945 0.240 Uiso 0.3333 1 d R U P C 3
H8B H 0.518048 0.409430 0.547845 0.240 Uiso 0.3333 1 d R U P C 3


_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 1.231(6) . ?
O2 C24 1.216(6) . ?
N1 C7 1.366(6) . ?
N1 C8 1.416(6) . ?
N1 C15 1.470(6) . ?
O3 C24 1.338(7) . ?
O3 C26 1.469(8) . ?
N3 H3 0.8800 . ?
N3 C24 1.343(7) . ?
N3 C14 1.469(8) . ?
N4 H4 0.8800 . ?
N4 C18 1.360(10) . ?
N4 C17 1.386(10) . ?
N2 H2 0.8800 . ?
N2 C1 1.382(6) . ?
N2 C15 1.430(7) . ?
C6 C7 1.470(7) . ?
C6 C1 1.399(6) . ?
C6 C5 1.396(7) . ?
C13 C14 1.524(7) . ?
C13 C8 1.383(7) . ?
C13 C12 1.379(7) . ?
C4 H4A 0.9500 . ?
C4 C5 1.381(7) . ?
C4 C3 1.381(8) . ?
C14 C16 1.502(8) . ?
C14 C15 1.583(7) . ?
C1 C2 1.395(7) . ?
C18 C19 1.424(7) . ?
C18 C23 1.377(12) . ?
C8 C9 1.364(7) . ?
C12 H12 0.9500 . ?
C12 C11 1.381(8) . ?
C16 C17 1.362(7) . ?
C16 C19 1.432(9) . ?
C5 H5 0.9500 . ?
C3 H3A 0.9500 . ?
C3 C2 1.389(8) . ?
C17 H17 0.9500 . ?
C2 H2A 0.9500 . ?
C15 H15 1.0000 . ?
C19 C20 1.395(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.402(9) . ?
C11 H11 0.9500 . ?
C26 C28 1.479(11) . ?
C26 C27 1.533(11) . ?
C26 C25 1.542(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.400(12) . ?
C23 H23 0.9500 . ?
C23 C22 1.368(15) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C21 1.383(13) . ?
C21 H21 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
O4 C32 1.48(2) . ?
O4 C29 1.455(19) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.478(17) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30 1.471(17) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.497(17) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
O5 C36 1.424(19) . ?
O5 C33 1.367(18) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.510(18) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C34 1.491(17) . ?
C34 H34B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 C33 1.495(18) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
O6 H6A 0.8700 . ?
O6 H6B 0.8702 . ?
O7 H7A 0.8697 . ?
O7 H7B 0.8704 . ?
O8 O8 1.29(5) 2_656 ?
O8 H8A 0.8517 . ?
O8 H8B 0.8516 . ?

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
C7 N1 C8 127.8(4) . . ?
C7 N1 C15 121.7(4) . . ?
C8 N1 C15 110.1(4) . . ?
C24 O3 C26 122.6(4) . . ?
C24 N3 H3 119.0 . . ?
C24 N3 C14 122.0(4) . . ?
C14 N3 H3 119.0 . . ?
C18 N4 H4 125.4 . . ?
C18 N4 C17 109.3(5) . . ?
C17 N4 H4 125.4 . . ?
C1 N2 H2 121.3 . . ?
C1 N2 C15 117.4(4) . . ?
C15 N2 H2 121.3 . . ?
C1 C6 C7 120.5(4) . . ?
C5 C6 C7 119.2(4) . . ?
C5 C6 C1 119.9(4) . . ?
O2 C24 O3 126.2(5) . . ?
O2 C24 N3 124.3(5) . . ?
O3 C24 N3 109.5(4) . . ?
O1 C7 N1 121.7(4) . . ?
O1 C7 C6 123.6(5) . . ?
N1 C7 C6 114.5(4) . . ?
C8 C13 C14 112.2(4) . . ?
C12 C13 C14 127.6(4) . . ?
C12 C13 C8 120.2(5) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
C3 C4 C5 119.2(5) . . ?
N3 C14 C13 108.3(4) . . ?
N3 C14 C16 111.6(4) . . ?
N3 C14 C15 109.3(5) . . ?
C13 C14 C15 100.5(4) . . ?
C16 C14 C13 111.6(4) . . ?
C16 C14 C15 114.9(4) . . ?
N2 C1 C6 119.3(4) . . ?
N2 C1 C2 121.7(4) . . ?
C2 C1 C6 118.9(4) . . ?
N4 C18 C19 107.4(6) . . ?
N4 C18 C23 129.8(6) . . ?
C23 C18 C19 122.8(7) . . ?
C13 C8 N1 108.9(4) . . ?
C9 C8 N1 129.3(5) . . ?
C9 C8 C13 121.8(5) . . ?
C13 C12 H12 120.5 . . ?
C13 C12 C11 118.9(5) . . ?
C11 C12 H12 120.5 . . ?
C17 C16 C14 124.3(6) . . ?
C17 C16 C19 106.8(5) . . ?
C19 C16 C14 128.6(4) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.8(5) . . ?
C4 C5 H5 119.6 . . ?
C4 C3 H3A 119.5 . . ?
C4 C3 C2 121.0(5) . . ?
C2 C3 H3A 119.5 . . ?
N4 C17 H17 125.1 . . ?
C16 C17 N4 109.7(6) . . ?
C16 C17 H17 125.1 . . ?
C1 C2 H2A 119.9 . . ?
C3 C2 C1 120.2(5) . . ?
C3 C2 H2A 119.9 . . ?
N1 C15 C14 104.7(4) . . ?
N1 C15 H15 109.5 . . ?
N2 C15 N1 108.9(5) . . ?
N2 C15 C14 114.4(4) . . ?
N2 C15 H15 109.5 . . ?
C14 C15 H15 109.5 . . ?
C18 C19 C16 106.9(5) . . ?
C20 C19 C18 117.5(6) . . ?
C20 C19 C16 135.7(5) . . ?
C8 C9 H9 120.8 . . ?
C8 C9 C10 118.4(5) . . ?
C10 C9 H9 120.8 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.4(5) . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 120.2(5) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
O3 C26 C28 104.0(6) . . ?
O3 C26 C27 109.5(6) . . ?
O3 C26 C25 109.8(6) . . ?
C28 C26 C27 110.7(7) . . ?
C28 C26 C25 111.9(6) . . ?
C27 C26 C25 110.7(7) . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.5(7) . . ?
C21 C20 H20 120.2 . . ?
C18 C23 H23 121.1 . . ?
C22 C23 C18 117.8(7) . . ?
C22 C23 H23 121.1 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C22 H22 119.0 . . ?
C23 C22 C21 122.0(9) . . ?
C21 C22 H22 119.0 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.3(9) . . ?
C22 C21 H21 119.8 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C29 O4 C32 105.2(19) . . ?
O4 C32 H32A 110.7 . . ?
O4 C32 H32B 110.7 . . ?
H32A C32 H32B 108.8 . . ?
C31 C32 O4 105.1(16) . . ?
C31 C32 H32A 110.7 . . ?
C31 C32 H32B 110.7 . . ?
C32 C31 H31A 109.9 . . ?
C32 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
C30 C31 C32 108.9(15) . . ?
C30 C31 H31A 109.9 . . ?
C30 C31 H31B 109.9 . . ?
C31 C30 H30A 110.8 . . ?
C31 C30 H30B 110.8 . . ?
C31 C30 C29 104.7(14) . . ?
H30A C30 H30B 108.9 . . ?
C29 C30 H30A 110.8 . . ?
C29 C30 H30B 110.8 . . ?
O4 C29 C30 107.1(16) . . ?
O4 C29 H29A 110.3 . . ?
O4 C29 H29B 110.3 . . ?
C30 C29 H29A 110.3 . . ?
C30 C29 H29B 110.3 . . ?
H29A C29 H29B 108.5 . . ?
C33 O5 C36 112(2) . . ?
O5 C36 H36A 110.3 . . ?
O5 C36 H36B 110.3 . . ?
O5 C36 C35 107.0(17) . . ?
H36A C36 H36B 108.6 . . ?
C35 C36 H36A 110.3 . . ?
C35 C36 H36B 110.3 . . ?
C36 C35 H35A 111.0 . . ?
C36 C35 H35B 111.0 . . ?
H35A C35 H35B 109.0 . . ?
C34 C35 C36 103.9(14) . . ?
C34 C35 H35A 111.0 . . ?
C34 C35 H35B 111.0 . . ?
C35 C34 H34B 110.4 . . ?
C35 C34 H34A 110.4 . . ?
C35 C34 C33 106.7(14) . . ?
H34B C34 H34A 108.6 . . ?
C33 C34 H34B 110.4 . . ?
C33 C34 H34A 110.4 . . ?
O5 C33 C34 106.7(17) . . ?
O5 C33 H33A 110.4 . . ?
O5 C33 H33B 110.4 . . ?
C34 C33 H33A 110.4 . . ?
C34 C33 H33B 110.4 . . ?
H33A C33 H33B 108.6 . . ?
H6A O6 H6B 104.5 . . ?
H7A O7 H7B 104.5 . . ?
O8 O8 H8A 73.8 2_656 . ?
O8 O8 H8B 66.9 2_656 . ?
H8A O8 H8B 118.5 . . ?

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 C8 C9 C10 -178.6(6) . . . . ?
N3 C14 C16 C17 -4.3(7) . . . . ?
N3 C14 C16 C19 -177.1(5) . . . . ?
N3 C14 C15 N1 130.9(5) . . . . ?
N3 C14 C15 N2 -110.0(5) . . . . ?
N4 C18 C19 C16 -1.2(6) . . . . ?
N4 C18 C19 C20 -180.0(6) . . . . ?
N4 C18 C23 C22 -178.5(8) . . . . ?
N2 C1 C2 C3 -176.4(6) . . . . ?
C6 C1 C2 C3 -0.9(9) . . . . ?
C24 O3 C26 C28 179.6(6) . . . . ?
C24 O3 C26 C27 61.2(8) . . . . ?
C24 O3 C26 C25 -60.6(8) . . . . ?
C24 N3 C14 C13 164.5(5) . . . . ?
C24 N3 C14 C16 -72.2(6) . . . . ?
C24 N3 C14 C15 55.9(6) . . . . ?
C7 N1 C8 C13 -174.0(5) . . . . ?
C7 N1 C8 C9 6.2(10) . . . . ?
C7 N1 C15 N2 44.5(7) . . . . ?
C7 N1 C15 C14 167.3(5) . . . . ?
C7 C6 C1 N2 2.8(8) . . . . ?
C7 C6 C1 C2 -172.8(5) . . . . ?
C7 C6 C5 C4 173.5(5) . . . . ?
C13 C14 C16 C17 117.1(6) . . . . ?
C13 C14 C16 C19 -55.8(6) . . . . ?
C13 C14 C15 N1 17.1(6) . . . . ?
C13 C14 C15 N2 136.2(5) . . . . ?
C13 C8 C9 C10 1.5(10) . . . . ?
C13 C12 C11 C10 -1.1(10) . . . . ?
C4 C3 C2 C1 1.2(10) . . . . ?
C14 N3 C24 O2 -7.4(9) . . . . ?
C14 N3 C24 O3 174.9(5) . . . . ?
C14 C13 C8 N1 -0.8(6) . . . . ?
C14 C13 C8 C9 179.0(6) . . . . ?
C14 C13 C12 C11 -179.4(6) . . . . ?
C14 C16 C17 N4 -175.0(4) . . . . ?
C14 C16 C19 C18 175.1(5) . . . . ?
C14 C16 C19 C20 -6.5(10) . . . . ?
C1 N2 C15 N1 -46.7(6) . . . . ?
C1 N2 C15 C14 -163.5(5) . . . . ?
C1 C6 C7 O1 167.9(6) . . . . ?
C1 C6 C7 N1 -6.3(8) . . . . ?
C1 C6 C5 C4 0.5(8) . . . . ?
C18 N4 C17 C16 0.0(6) . . . . ?
C18 C19 C20 C21 -3.1(11) . . . . ?
C18 C23 C22 C21 1.1(16) . . . . ?
C8 N1 C7 O1 -5.3(9) . . . . ?
C8 N1 C7 C6 169.1(5) . . . . ?
C8 N1 C15 N2 -142.1(4) . . . . ?
C8 N1 C15 C14 -19.2(6) . . . . ?
C8 C13 C14 N3 -124.9(5) . . . . ?
C8 C13 C14 C16 111.9(5) . . . . ?
C8 C13 C14 C15 -10.4(6) . . . . ?
C8 C13 C12 C11 1.8(9) . . . . ?
C8 C9 C10 C11 -0.8(11) . . . . ?
C12 C13 C14 N3 56.3(7) . . . . ?
C12 C13 C14 C16 -66.9(8) . . . . ?
C12 C13 C14 C15 170.8(6) . . . . ?
C12 C13 C8 N1 178.1(5) . . . . ?
C12 C13 C8 C9 -2.0(9) . . . . ?
C16 C14 C15 N1 -102.9(5) . . . . ?
C16 C14 C15 N2 16.3(7) . . . . ?
C16 C19 C20 C21 178.6(7) . . . . ?
C5 C6 C7 O1 -5.0(9) . . . . ?
C5 C6 C7 N1 -179.3(5) . . . . ?
C5 C6 C1 N2 175.7(5) . . . . ?
C5 C6 C1 C2 0.0(8) . . . . ?
C5 C4 C3 C2 -0.7(9) . . . . ?
C3 C4 C5 C6 -0.2(9) . . . . ?
C17 N4 C18 C19 0.7(6) . . . . ?
C17 N4 C18 C23 178.6(7) . . . . ?
C17 C16 C19 C18 1.2(6) . . . . ?
C17 C16 C19 C20 179.7(7) . . . . ?
C15 N1 C7 O1 166.8(5) . . . . ?
C15 N1 C7 C6 -18.8(8) . . . . ?
C15 N1 C8 C13 13.1(6) . . . . ?
C15 N1 C8 C9 -166.7(6) . . . . ?
C15 N2 C1 C6 25.9(8) . . . . ?
C15 N2 C1 C2 -158.6(5) . . . . ?
C15 C14 C16 C17 -129.4(5) . . . . ?
C15 C14 C16 C19 57.8(7) . . . . ?
C19 C18 C23 C22 -0.9(12) . . . . ?
C19 C16 C17 N4 -0.8(6) . . . . ?
C19 C20 C21 C22 3.4(15) . . . . ?
C9 C10 C11 C12 0.7(11) . . . . ?
C26 O3 C24 O2 2.4(9) . . . . ?
C26 O3 C24 N3 -179.9(5) . . . . ?
C23 C18 C19 C16 -179.3(6) . . . . ?
C23 C18 C19 C20 2.0(9) . . . . ?
C23 C22 C21 C20 -2.4(18) . . . . ?
O4 C32 C31 C30 17(4) . . . . ?
C32 O4 C29 C30 30(3) . . . . ?
C32 C31 C30 C29 1(4) . . . . ?
C31 C30 C29 O4 -19(4) . . . . ?
C29 O4 C32 C31 -28(3) . . . . ?
O5 C36 C35 C34 -9(3) . . . . ?
C36 O5 C33 C34 13(3) . . . . ?
C36 C35 C34 C33 16(3) . . . . ?
C35 C34 C33 O5 -18(3) . . . . ?
C33 O5 C36 C35 -2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_0518yy-cl
_database_code_depnum_ccdc_archive 'CCDC 2267720'
loop_
_audit_author_name
_audit_author_address
'Yong You'
;Chengdu University
China
;
_audit_update_record             
;
2023-06-06 deposited with the CCDC.	2023-09-14 downloaded from the CCDC.
;
_audit_creation_date             2023-05-20
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H21 Cl N4 O3'
_chemical_formula_sum            'C24 H21 Cl N4 O3'
_chemical_formula_weight         448.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Cl'
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'
Cl Cl 0.3639 0.7018 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   34.4794(6)
_cell_length_b                   9.4307(2)
_cell_length_c                   14.3293(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.9310(10)
_cell_angle_gamma                90
_cell_volume                     4322.20(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8463
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      71.2570
_cell_measurement_theta_min      2.7550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.854
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11801
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.450
_diffrn_reflns_theta_min         2.763
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     90.00 121.00   0.50    0.50    --   42.30  77.00 -30.00   62
  2  ω      3.00  29.00   0.50    0.50    --   42.30 -82.00-150.00   52
  3  ω    -33.00  78.00   0.50    0.50    --   42.30 -82.00 -90.00  222
  4  ω    -42.00  22.00   0.50    0.50    --   42.30 -57.00  30.00  128
  5  ω     29.00  71.00   0.50    0.50    --   42.30 -57.00  30.00   84
  6  ω     80.00 130.00   0.50    0.50    --   42.30  77.00 -60.00  100
  7  ω     12.00  75.00   0.50    0.80    --  101.60 -82.00-150.00  126
  8  ω     67.00 144.00   0.50    0.80    --  101.60 -82.00 -90.00  154
  9  ω    131.00 160.00   0.50    0.80    --  101.60  82.00   0.00   58
 10  ω    103.00 157.00   0.50    0.80    --  101.60  50.00   0.00  108
 11  ω     18.00  44.00   0.50    0.80    --  101.60 -82.00 -90.00   52
 12  ω     17.00 127.00   0.50    0.80    --  101.60 -82.00-180.00  220
 13  ω    100.00 140.00   0.50    0.80    --  101.60 -77.00-120.00   80
 14  ω     86.00 113.00   0.50    0.80    --  101.60 -82.00-150.00   54
 15  ω     52.00  78.00   0.50    0.80    --  101.60 -77.00-120.00   52
 16  ω     82.00 151.00   0.50    0.80    --  101.60  77.00  60.00  138
 17  ω     24.00 124.00   0.50    0.80    --  101.60 -82.00 -60.00  200
 18  ω     97.00 123.00   0.50    0.80    --  101.60  82.00   0.00   52
 19  ω     74.00  99.00   0.50    0.80    --  101.60 -82.00 150.00   50
 20  ω     71.00 159.00   0.50    0.80    --  101.60  64.00 120.00  176
 21  ω     38.00  43.50   0.50    0.50    --   42.10 -57.00 -60.00   11
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0148241000
_diffrn_orient_matrix_UB_12      -0.0844529000
_diffrn_orient_matrix_UB_13      0.0403509000
_diffrn_orient_matrix_UB_21      -0.0071448000
_diffrn_orient_matrix_UB_22      0.1398296000
_diffrn_orient_matrix_UB_23      0.0245382000
_diffrn_orient_matrix_UB_31      -0.1063388000
_diffrn_orient_matrix_UB_32      0.0024805000
_diffrn_orient_matrix_UB_33      -0.0094815000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_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                3627
_reflns_number_total             4086
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         4086
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0438
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0234P)²+10.8355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.0975
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C2(H2), C3(H3A), C5(H5), C11(H11), C12(H12), C13(H13), C14(H14),
 C17(H17), C18(H18), C19(H19)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   mixed
_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
Cl01 Cl 0.53475(2) 0.87309(6) 0.38679(4) 0.02701(14) Uani 1 1 d . . . . .
O1 O 0.44049(4) 0.52675(16) 0.65492(10) 0.0234(3) Uani 1 1 d . . . . .
O2 O 0.32385(4) 0.57790(15) 0.35248(10) 0.0215(3) Uani 1 1 d . . . . .
O3 O 0.27620(4) 0.56136(15) 0.19124(11) 0.0227(3) Uani 1 1 d . . . . .
N1 N 0.41825(5) 0.52135(17) 0.35243(12) 0.0169(3) Uani 1 1 d . . . . .
N2 N 0.40517(5) 0.44297(17) 0.49590(12) 0.0151(3) Uani 1 1 d . . . . .
N3 N 0.40443(5) 0.25096(19) 0.23855(12) 0.0207(4) Uani 1 1 d . . . . .
H3 H 0.408939 0.335895 0.219251 0.025 Uiso 1 1 calc R U . . .
N4 N 0.33064(5) 0.40826(18) 0.25281(13) 0.0181(4) Uani 1 1 d . . . . .
C1 C 0.45906(6) 0.6135(2) 0.52058(14) 0.0165(4) Uani 1 1 d . . . . .
C2 C 0.49098(6) 0.7028(2) 0.58154(16) 0.0199(4) Uani 1 1 d . . . . .
H2 H 0.497066 0.706835 0.651845 0.024 Uiso 1 1 calc R U . . .
C3 C 0.51354(6) 0.7845(2) 0.54032(16) 0.0207(4) Uani 1 1 d . . . . .
H3A H 0.534768 0.846675 0.581210 0.025 Uiso 1 1 calc R U . . .
C4 C 0.50458(6) 0.7742(2) 0.43693(16) 0.0194(4) Uani 1 1 d . . . . .
C5 C 0.47363(6) 0.6879(2) 0.37455(15) 0.0185(4) Uani 1 1 d . . . . .
H5 H 0.468374 0.682985 0.304658 0.022 Uiso 1 1 calc R U . . .
C6 C 0.44994(6) 0.6070(2) 0.41622(14) 0.0158(4) Uani 1 1 d . . . . .
C7 C 0.43537(6) 0.5273(2) 0.56562(15) 0.0176(4) Uani 1 1 d . . . . .
C8 C 0.39830(6) 0.4467(2) 0.39421(14) 0.0155(4) Uani 1 1 d . . . . .
C9 C 0.36370(6) 0.3415(2) 0.33838(15) 0.0167(4) Uani 1 1 d . . . . .
C10 C 0.34965(6) 0.2938(2) 0.42173(15) 0.0175(4) Uani 1 1 d . . . . .
C11 C 0.31611(6) 0.2097(2) 0.41653(16) 0.0212(4) Uani 1 1 d . . . . .
H11 H 0.298584 0.169220 0.354365 0.025 Uiso 1 1 calc R U . . .
C12 C 0.30844(6) 0.1854(2) 0.50368(17) 0.0252(5) Uani 1 1 d . . . . .
H12 H 0.285427 0.128107 0.501349 0.030 Uiso 1 1 calc R U . . .
C13 C 0.33439(7) 0.2446(2) 0.59424(17) 0.0248(5) Uani 1 1 d . . . . .
H13 H 0.328873 0.225951 0.653262 0.030 Uiso 1 1 calc R U . . .
C14 C 0.36828(6) 0.3306(2) 0.60130(16) 0.0206(4) Uani 1 1 d . . . . .
H14 H 0.385811 0.371449 0.663345 0.025 Uiso 1 1 calc R U . . .
C15 C 0.37502(6) 0.3534(2) 0.51313(15) 0.0170(4) Uani 1 1 d . . . . .
C16 C 0.38250(6) 0.2226(2) 0.29911(15) 0.0184(4) Uani 1 1 d . . . . .
C17 C 0.38226(6) 0.0782(2) 0.31174(17) 0.0247(5) Uani 1 1 d . . . . .
H17 H 0.369401 0.028301 0.350099 0.030 Uiso 1 1 calc R U . . .
C18 C 0.40486(7) 0.0177(2) 0.25660(18) 0.0302(5) Uani 1 1 d . . . . .
H18 H 0.409838 -0.080413 0.251084 0.036 Uiso 1 1 calc R U . . .
C19 C 0.41813(7) 0.1263(2) 0.21301(17) 0.0259(5) Uani 1 1 d . . . . .
H19 H 0.434147 0.116906 0.171930 0.031 Uiso 1 1 calc R U . . .
C20 C 0.30706(6) 0.5207(2) 0.25986(15) 0.0182(4) Uani 1 1 d . . . . .
C21 C 0.29248(7) 0.8162(2) 0.32049(18) 0.0303(5) Uani 1 1 d . . . . .
H21A H 0.318496 0.848978 0.314888 0.045 Uiso 1 1 calc R U . . .
H21B H 0.281111 0.891380 0.350071 0.045 Uiso 1 1 calc R U . . .
H21C H 0.272151 0.792489 0.253491 0.045 Uiso 1 1 calc R U . . .
C22 C 0.30127(6) 0.6860(2) 0.38693(16) 0.0221(4) Uani 1 1 d . . . . .
C23 C 0.26188(7) 0.6190(3) 0.39113(19) 0.0348(6) Uani 1 1 d . . . . .
H23A H 0.243386 0.590835 0.323232 0.052 Uiso 1 1 calc R U . . .
H23B H 0.247458 0.687752 0.418116 0.052 Uiso 1 1 calc R U . . .
H23C H 0.269382 0.535289 0.434739 0.052 Uiso 1 1 calc R U . . .
C24 C 0.33246(8) 0.7195(3) 0.49199(18) 0.0341(6) Uani 1 1 d . . . . .
H24A H 0.338072 0.633505 0.533311 0.051 Uiso 1 1 calc R U . . .
H24B H 0.320834 0.792641 0.522631 0.051 Uiso 1 1 calc R U . . .
H24C H 0.358556 0.753972 0.487715 0.051 Uiso 1 1 calc R U . . .
H4 H 0.3228(8) 0.364(3) 0.195(2) 0.032(7) Uiso 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
Cl01 C4 1.740(2) . ?
O1 C7 1.225(2) . ?
O2 C20 1.347(2) . ?
O2 C22 1.475(2) . ?
O3 C20 1.210(2) . ?
N1 C6 1.391(3) . ?
N1 C8 1.279(2) . ?
N2 C7 1.392(3) . ?
N2 C8 1.387(2) . ?
N2 C15 1.431(2) . ?
N3 H3 0.8800 . ?
N3 C16 1.374(3) . ?
N3 C19 1.367(3) . ?
N4 C9 1.468(2) . ?
N4 C20 1.363(3) . ?
N4 H4 0.87(3) . ?
C1 C2 1.402(3) . ?
C1 C6 1.410(3) . ?
C1 C7 1.463(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(3) . ?
C3 H3A 0.9500 . ?
C3 C4 1.399(3) . ?
C4 C5 1.374(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.403(3) . ?
C8 C9 1.528(3) . ?
C9 C10 1.515(3) . ?
C9 C16 1.505(3) . ?
C10 C11 1.381(3) . ?
C10 C15 1.393(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.395(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(3) . ?
C16 C17 1.374(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.420(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.364(3) . ?
C19 H19 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C22 1.513(3) . ?
C22 C23 1.519(3) . ?
C22 C24 1.521(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

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
C20 O2 C22 121.34(15) . . ?
C8 N1 C6 116.10(17) . . ?
C7 N2 C15 127.62(16) . . ?
C8 N2 C7 121.89(16) . . ?
C8 N2 C15 110.25(15) . . ?
C16 N3 H3 125.4 . . ?
C19 N3 H3 125.4 . . ?
C19 N3 C16 109.18(18) . . ?
C9 N4 H4 117.0(17) . . ?
C20 N4 C9 124.79(17) . . ?
C20 N4 H4 117.4(17) . . ?
C2 C1 C6 119.95(18) . . ?
C2 C1 C7 119.79(18) . . ?
C6 C1 C7 120.26(17) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.49(19) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3A 120.7 . . ?
C2 C3 C4 118.64(19) . . ?
C4 C3 H3A 120.7 . . ?
C3 C4 Cl01 118.08(15) . . ?
C5 C4 Cl01 119.21(16) . . ?
C5 C4 C3 122.71(18) . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.64(19) . . ?
C6 C5 H5 120.7 . . ?
N1 C6 C1 122.09(17) . . ?
N1 C6 C5 118.36(17) . . ?
C5 C6 C1 119.55(18) . . ?
O1 C7 N2 121.67(18) . . ?
O1 C7 C1 125.23(18) . . ?
N2 C7 C1 113.09(16) . . ?
N1 C8 N2 126.53(18) . . ?
N1 C8 C9 124.32(17) . . ?
N2 C8 C9 109.10(16) . . ?
N4 C9 C8 111.68(16) . . ?
N4 C9 C10 114.12(15) . . ?
N4 C9 C16 108.40(16) . . ?
C10 C9 C8 101.35(15) . . ?
C16 C9 C8 108.55(15) . . ?
C16 C9 C10 112.52(16) . . ?
C11 C10 C9 129.45(18) . . ?
C11 C10 C15 120.09(18) . . ?
C15 C10 C9 110.40(16) . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.9(2) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.06(19) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 118.9 . . ?
C12 C13 C14 122.1(2) . . ?
C14 C13 H13 118.9 . . ?
C13 C14 H14 121.8 . . ?
C15 C14 C13 116.46(19) . . ?
C15 C14 H14 121.8 . . ?
C10 C15 N2 108.50(16) . . ?
C14 C15 N2 129.00(18) . . ?
C14 C15 C10 122.38(18) . . ?
N3 C16 C9 120.45(18) . . ?
C17 C16 N3 107.93(18) . . ?
C17 C16 C9 131.62(19) . . ?
C16 C17 H17 126.5 . . ?
C16 C17 C18 107.1(2) . . ?
C18 C17 H17 126.5 . . ?
C17 C18 H18 126.3 . . ?
C19 C18 C17 107.49(19) . . ?
C19 C18 H18 126.3 . . ?
N3 C19 H19 125.8 . . ?
C18 C19 N3 108.33(18) . . ?
C18 C19 H19 125.8 . . ?
O2 C20 N4 109.62(17) . . ?
O3 C20 O2 126.73(18) . . ?
O3 C20 N4 123.65(19) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
O2 C22 C21 110.90(17) . . ?
O2 C22 C23 108.48(17) . . ?
O2 C22 C24 102.02(16) . . ?
C21 C22 C23 112.98(19) . . ?
C21 C22 C24 110.84(19) . . ?
C23 C22 C24 111.05(19) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
Cl01 C4 C5 C6 179.03(14) . . . . ?
N1 C8 C9 N4 -54.1(2) . . . . ?
N1 C8 C9 C10 -175.99(18) . . . . ?
N1 C8 C9 C16 65.4(2) . . . . ?
N2 C8 C9 N4 128.13(17) . . . . ?
N2 C8 C9 C10 6.24(19) . . . . ?
N2 C8 C9 C16 -112.41(17) . . . . ?
N3 C16 C17 C18 -0.1(2) . . . . ?
N4 C9 C10 C11 52.2(3) . . . . ?
N4 C9 C10 C15 -124.87(18) . . . . ?
N4 C9 C16 N3 66.0(2) . . . . ?
N4 C9 C16 C17 -113.6(2) . . . . ?
C1 C2 C3 C4 -1.4(3) . . . . ?
C2 C1 C6 N1 -179.22(18) . . . . ?
C2 C1 C6 C5 1.5(3) . . . . ?
C2 C1 C7 O1 1.1(3) . . . . ?
C2 C1 C7 N2 -179.22(17) . . . . ?
C2 C3 C4 Cl01 -177.54(15) . . . . ?
C2 C3 C4 C5 1.3(3) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C4 C5 C6 N1 179.08(17) . . . . ?
C4 C5 C6 C1 -1.6(3) . . . . ?
C6 N1 C8 N2 0.0(3) . . . . ?
C6 N1 C8 C9 -177.39(17) . . . . ?
C6 C1 C2 C3 0.1(3) . . . . ?
C6 C1 C7 O1 -178.98(19) . . . . ?
C6 C1 C7 N2 0.7(3) . . . . ?
C7 N2 C8 N1 1.7(3) . . . . ?
C7 N2 C8 C9 179.41(16) . . . . ?
C7 N2 C15 C10 177.12(18) . . . . ?
C7 N2 C15 C14 1.0(3) . . . . ?
C7 C1 C2 C3 -179.99(18) . . . . ?
C7 C1 C6 N1 0.8(3) . . . . ?
C7 C1 C6 C5 -178.49(17) . . . . ?
C8 N1 C6 C1 -1.2(3) . . . . ?
C8 N1 C6 C5 178.11(17) . . . . ?
C8 N2 C7 O1 177.81(18) . . . . ?
C8 N2 C7 C1 -1.9(2) . . . . ?
C8 N2 C15 C10 2.7(2) . . . . ?
C8 N2 C15 C14 -173.46(19) . . . . ?
C8 C9 C10 C11 172.4(2) . . . . ?
C8 C9 C10 C15 -4.7(2) . . . . ?
C8 C9 C16 N3 -55.5(2) . . . . ?
C8 C9 C16 C17 124.9(2) . . . . ?
C9 N4 C20 O2 11.9(3) . . . . ?
C9 N4 C20 O3 -169.02(18) . . . . ?
C9 C10 C11 C12 -177.22(19) . . . . ?
C9 C10 C15 N2 1.6(2) . . . . ?
C9 C10 C15 C14 178.04(18) . . . . ?
C9 C16 C17 C18 179.7(2) . . . . ?
C10 C9 C16 N3 -166.80(17) . . . . ?
C10 C9 C16 C17 13.5(3) . . . . ?
C10 C11 C12 C13 -0.3(3) . . . . ?
C11 C10 C15 N2 -175.83(17) . . . . ?
C11 C10 C15 C14 0.6(3) . . . . ?
C11 C12 C13 C14 0.7(3) . . . . ?
C12 C13 C14 C15 -0.5(3) . . . . ?
C13 C14 C15 N2 175.45(19) . . . . ?
C13 C14 C15 C10 -0.2(3) . . . . ?
C15 N2 C7 O1 3.9(3) . . . . ?
C15 N2 C7 C1 -175.77(17) . . . . ?
C15 N2 C8 N1 176.52(18) . . . . ?
C15 N2 C8 C9 -5.8(2) . . . . ?
C15 C10 C11 C12 -0.4(3) . . . . ?
C16 N3 C19 C18 0.3(2) . . . . ?
C16 C9 C10 C11 -71.8(3) . . . . ?
C16 C9 C10 C15 111.07(19) . . . . ?
C16 C17 C18 C19 0.2(3) . . . . ?
C17 C18 C19 N3 -0.3(3) . . . . ?
C19 N3 C16 C9 -179.91(17) . . . . ?
C19 N3 C16 C17 -0.2(2) . . . . ?
C20 O2 C22 C21 -60.6(2) . . . . ?
C20 O2 C22 C23 64.1(2) . . . . ?
C20 O2 C22 C24 -178.63(18) . . . . ?
C20 N4 C9 C8 -59.8(2) . . . . ?
C20 N4 C9 C10 54.4(2) . . . . ?
C20 N4 C9 C16 -179.33(17) . . . . ?
C22 O2 C20 O3 11.1(3) . . . . ?
C22 O2 C20 N4 -169.86(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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.235
_oxdiff_exptl_absorpt_empirical_full_min 0.504
