# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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_jiayangji-1
_audit_block_doi                 10.5517/ccdc.csd.cc2f4wt9
_database_code_depnum_ccdc_archive 'CCDC 2239031'
loop_
_audit_author_name
_audit_author_address
'Weihan Guo'
;Nanchang University
China
;
_audit_update_record             
;
2023-01-31 deposited with the CCDC.	2023-05-18 downloaded from the CCDC.
;
_audit_creation_date             2023-01-31
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.08(C32 H28 N2 O6)'
_chemical_formula_sum            'C32 H28 N2 O6'
_chemical_formula_weight         536.56
_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 21/c'
_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                   11.8624(4)
_cell_length_b                   4.0641(2)
_cell_length_c                   26.0523(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.013(3)
_cell_angle_gamma                90
_cell_volume                     1252.90(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3332
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      75.4390
_cell_measurement_theta_min      75.4390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            5898
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.704
_diffrn_reflns_theta_min         3.401
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2099
_reflns_number_total             2601
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0697P)²+0.3246P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1263
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C14(H14), C15(H15)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C16(H16A,H16B,H16C)
;
_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
C1 C -0.09592(12) 0.7339(5) 0.58066(6) 0.0289(4) Uani 1 1 d . . . . .
H1A H -0.092932 0.631441 0.546730 0.043 Uiso 1 1 calc R U . . .
H1B H -0.074599 0.966207 0.578569 0.043 Uiso 1 1 calc R U . . .
H1C H -0.172830 0.717014 0.591914 0.043 Uiso 1 1 calc R U . . .
C2 C 0.09201(12) 0.5583(4) 0.60608(6) 0.0227(3) Uani 1 1 d . . . . .
C3 C 0.13612(12) 0.7122(4) 0.56407(6) 0.0232(3) Uani 1 1 d . . . . .
H3 H 0.087696 0.828332 0.539769 0.028 Uiso 1 1 calc R U . . .
C4 C 0.25162(12) 0.6945(4) 0.55795(5) 0.0220(3) Uani 1 1 d . . . . .
H4 H 0.282347 0.804924 0.529976 0.026 Uiso 1 1 calc R U . . .
C5 C 0.32205(12) 0.5168(4) 0.59242(5) 0.0208(3) Uani 1 1 d . . . . .
C6 C 0.27729(12) 0.3595(4) 0.63412(6) 0.0222(3) Uani 1 1 d . . . . .
H6 H 0.325281 0.237325 0.657806 0.027 Uiso 1 1 calc R U . . .
C7 C 0.16335(12) 0.3821(4) 0.64079(6) 0.0229(3) Uani 1 1 d . . . . .
H7 H 0.133169 0.276441 0.669334 0.027 Uiso 1 1 calc R U . . .
C8 C 0.47444(12) 0.5000(4) 0.53654(6) 0.0210(3) Uani 1 1 d . . . . .
C9 C 0.42298(12) 0.3886(4) 0.48674(5) 0.0212(3) Uani 1 1 d . . . . .
C10 C 0.52527(12) 0.4876(4) 0.62715(6) 0.0202(3) Uani 1 1 d . . . . .
C11 C 0.62390(12) 0.3116(4) 0.62118(6) 0.0221(3) Uani 1 1 d . . . . .
H11 H 0.633262 0.196971 0.589984 0.027 Uiso 1 1 calc R U . . .
C12 C 0.70898(12) 0.3028(4) 0.66068(6) 0.0221(3) Uani 1 1 d . . . . .
H12 H 0.777238 0.187471 0.656151 0.027 Uiso 1 1 calc R U . . .
C13 C 0.69385(12) 0.4628(4) 0.70672(6) 0.0213(3) Uani 1 1 d . . . . .
C14 C 0.59387(12) 0.6337(4) 0.71319(6) 0.0222(3) Uani 1 1 d . . . . .
H14 H 0.583280 0.740394 0.744941 0.027 Uiso 1 1 calc R U . . .
C15 C 0.51010(12) 0.6486(4) 0.67359(6) 0.0213(3) Uani 1 1 d . . . . .
H15 H 0.442528 0.767798 0.677916 0.026 Uiso 1 1 calc R U . . .
C16 C 0.87415(13) 0.2899(4) 0.74256(6) 0.0271(4) Uani 1 1 d . . . . .
H16A H 0.912355 0.380714 0.713565 0.041 Uiso 1 1 calc R U . . .
H16B H 0.856851 0.057127 0.736080 0.041 Uiso 1 1 calc R U . . .
H16C H 0.923558 0.310566 0.774153 0.041 Uiso 1 1 calc R U . . .
N1 N 0.44073(10) 0.5004(3) 0.58483(5) 0.0214(3) Uani 1 1 d . . . . .
O1 O -0.01915(9) 0.5689(3) 0.61682(4) 0.0273(3) Uani 1 1 d . . . . .
O2 O 0.33498(8) 0.2504(3) 0.47161(4) 0.0238(3) Uani 1 1 d . . . . .
O3 O 0.77183(9) 0.4662(3) 0.74823(4) 0.0255(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 O1 1.4305(19) . ?
C2 C3 1.394(2) . ?
C2 C7 1.393(2) . ?
C2 O1 1.3676(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(2) . ?
C5 C6 1.397(2) . ?
C5 N1 1.4368(18) . ?
C6 H6 0.9500 . ?
C6 C7 1.378(2) . ?
C7 H7 0.9500 . ?
C8 C8 2.038(3) 3_666 ?
C8 C9 1.466(2) . ?
C8 C9 1.4687(19) 3_666 ?
C8 N1 1.3465(19) . ?
C9 O2 1.2258(19) . ?
C10 C11 1.389(2) . ?
C10 C15 1.398(2) . ?
C10 N1 1.4386(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(2) . ?
C13 C14 1.395(2) . ?
C13 O3 1.3730(18) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(2) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 O3 1.4259(18) . ?

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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
C7 C2 C3 119.75(13) . . ?
O1 C2 C3 124.53(14) . . ?
O1 C2 C7 115.72(13) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.55(14) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.41(14) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 119.84(13) . . ?
C4 C5 N1 119.15(13) . . ?
C6 C5 N1 121.01(14) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.83(14) . . ?
C7 C6 H6 120.1 . . ?
C2 C7 H7 119.7 . . ?
C6 C7 C2 120.60(14) . . ?
C6 C7 H7 119.7 . . ?
C9 C8 C8 45.97(8) 3_666 3_666 ?
C9 C8 C8 46.07(8) . 3_666 ?
C9 C8 C9 92.04(12) . 3_666 ?
N1 C8 C8 179.9(2) . 3_666 ?
N1 C8 C9 134.00(14) . . ?
N1 C8 C9 133.96(14) . 3_666 ?
C8 C9 C8 87.96(12) . 3_666 ?
O2 C9 C8 136.06(14) . 3_666 ?
O2 C9 C8 135.92(14) . . ?
C11 C10 C15 119.89(14) . . ?
C11 C10 N1 118.70(13) . . ?
C15 C10 N1 121.41(13) . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.25(14) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.78(14) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 120.04(14) . . ?
O3 C13 C12 124.39(13) . . ?
O3 C13 C14 115.57(13) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.29(14) . . ?
C15 C14 H14 119.9 . . ?
C10 C15 H15 120.1 . . ?
C14 C15 C10 119.73(14) . . ?
C14 C15 H15 120.1 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O3 C16 H16A 109.5 . . ?
O3 C16 H16B 109.5 . . ?
O3 C16 H16C 109.5 . . ?
C5 N1 C10 122.24(12) . . ?
C8 N1 C5 119.11(12) . . ?
C8 N1 C10 118.65(12) . . ?
C2 O1 C1 117.29(12) . . ?
C13 O3 C16 116.42(12) . . ?

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
C2 C3 C4 C5 2.0(2) . . . . ?
C3 C2 C7 C6 0.3(2) . . . . ?
C3 C2 O1 C1 3.7(2) . . . . ?
C3 C4 C5 C6 -1.2(2) . . . . ?
C3 C4 C5 N1 179.41(14) . . . . ?
C4 C5 C6 C7 -0.1(2) . . . . ?
C4 C5 N1 C8 -33.5(2) . . . . ?
C4 C5 N1 C10 145.94(15) . . . . ?
C5 C6 C7 C2 0.5(2) . . . . ?
C6 C5 N1 C8 147.16(15) . . . . ?
C6 C5 N1 C10 -33.4(2) . . . . ?
C7 C2 C3 C4 -1.5(2) . . . . ?
C7 C2 O1 C1 -176.98(14) . . . . ?
C8 C8 C9 O2 177.3(2) 3_666 . . . ?
C9 C8 C9 C8 0.001(0) 3_666 . . 3_666 ?
C9 C8 C9 O2 177.3(2) 3_666 . . . ?
C9 C8 N1 C5 151.54(17) 3_666 . . . ?
C9 C8 N1 C5 -28.3(3) . . . . ?
C9 C8 N1 C10 152.25(17) . . . . ?
C9 C8 N1 C10 -27.9(3) 3_666 . . . ?
C10 C11 C12 C13 1.8(2) . . . . ?
C11 C10 C15 C14 0.5(2) . . . . ?
C11 C10 N1 C5 147.27(15) . . . . ?
C11 C10 N1 C8 -33.3(2) . . . . ?
C11 C12 C13 C14 -0.4(2) . . . . ?
C11 C12 C13 O3 179.25(14) . . . . ?
C12 C13 C14 C15 -0.9(2) . . . . ?
C12 C13 O3 C16 -0.3(2) . . . . ?
C13 C14 C15 C10 0.9(2) . . . . ?
C14 C13 O3 C16 179.36(14) . . . . ?
C15 C10 C11 C12 -1.8(2) . . . . ?
C15 C10 N1 C5 -33.0(2) . . . . ?
C15 C10 N1 C8 146.40(15) . . . . ?
N1 C5 C6 C7 179.32(14) . . . . ?
N1 C8 C9 C8 179.9(2) . . . 3_666 ?
N1 C8 C9 O2 -2.8(3) . . . . ?
N1 C10 C11 C12 177.92(13) . . . . ?
N1 C10 C15 C14 -179.25(14) . . . . ?
O1 C2 C3 C4 177.71(15) . . . . ?
O1 C2 C7 C6 -179.03(14) . . . . ?
O3 C13 C14 C15 179.38(13) . . . . ?

_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_erbenan-1
_audit_block_doi                 10.5517/ccdc.csd.cc2f4wvb
_database_code_depnum_ccdc_archive 'CCDC 2239032'
loop_
_audit_author_name
_audit_author_address
'Weihan Guo'
;Nanchang University
China
;
_audit_update_record             
;
2023-01-31 deposited with the CCDC.	2023-05-18 downloaded from the CCDC.
;
_audit_creation_date             2023-01-31
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.095(C28 H20 N2 O2)'
_chemical_formula_sum            'C28 H20 N2 O2'
_chemical_formula_weight         416.46
_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 21/n'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.9476(2)
_cell_length_b                   5.84090(10)
_cell_length_c                   15.0139(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.536(2)
_cell_angle_gamma                90
_cell_volume                     1042.85(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5283
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      75.2710
_cell_measurement_theta_min      4.5300
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9565
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.870
_diffrn_reflns_theta_min         4.523
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1892
_reflns_number_total             2170
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2109
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.049
_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)+(0.0486P)²+0.3923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1054
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14)
;
_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
C1 C 0.51364(10) -0.0712(2) 0.43719(8) 0.0196(3) Uani 1 1 d . . . . .
C2 C 0.57531(10) 0.0830(2) 0.50167(8) 0.0190(3) Uani 1 1 d . . . . .
C3 C 0.71195(10) 0.3616(2) 0.56502(8) 0.0197(3) Uani 1 1 d . . . . .
C4 C 0.63680(10) 0.5197(2) 0.59437(8) 0.0214(3) Uani 1 1 d . . . . .
H4 H 0.559315 0.512703 0.573261 0.026 Uiso 1 1 calc R U . . .
C5 C 0.67598(11) 0.6884(2) 0.65490(8) 0.0238(3) Uani 1 1 d . . . . .
H5 H 0.624902 0.796427 0.675498 0.029 Uiso 1 1 calc R U . . .
C6 C 0.78934(12) 0.7000(2) 0.68543(9) 0.0261(3) Uani 1 1 d . . . . .
H6 H 0.815859 0.816001 0.726516 0.031 Uiso 1 1 calc R U . . .
C7 C 0.86355(11) 0.5414(2) 0.65570(9) 0.0268(3) Uani 1 1 d . . . . .
H7 H 0.941029 0.548977 0.676787 0.032 Uiso 1 1 calc R U . . .
C8 C 0.82590(11) 0.3720(2) 0.59549(9) 0.0235(3) Uani 1 1 d . . . . .
H8 H 0.877187 0.264011 0.575167 0.028 Uiso 1 1 calc R U . . .
C9 C 0.74926(10) 0.1227(2) 0.43543(8) 0.0205(3) Uani 1 1 d . . . . .
C10 C 0.76810(11) 0.2779(2) 0.36900(9) 0.0246(3) Uani 1 1 d . . . . .
H10 H 0.730753 0.421659 0.366026 0.030 Uiso 1 1 calc R U . . .
C11 C 0.84210(11) 0.2216(3) 0.30669(9) 0.0296(3) Uani 1 1 d . . . . .
H11 H 0.854898 0.325823 0.260174 0.036 Uiso 1 1 calc R U . . .
C12 C 0.89742(11) 0.0121(3) 0.31262(10) 0.0319(3) Uani 1 1 d . . . . .
H12 H 0.949455 -0.025490 0.270872 0.038 Uiso 1 1 calc R U . . .
C13 C 0.87694(12) -0.1421(3) 0.37915(10) 0.0308(3) Uani 1 1 d . . . . .
H13 H 0.914345 -0.285780 0.382298 0.037 Uiso 1 1 calc R U . . .
C14 C 0.80227(11) -0.0885(2) 0.44129(9) 0.0250(3) Uani 1 1 d . . . . .
H14 H 0.787789 -0.194359 0.486841 0.030 Uiso 1 1 calc R U . . .
N1 N 0.67450(8) 0.18709(18) 0.50186(7) 0.0193(2) Uani 1 1 d . . . . .
O1 O 0.52923(8) -0.14999(17) 0.36385(6) 0.0258(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.4676(17) . ?
C1 C2 1.4714(16) 3_656 ?
C1 O1 1.2243(15) . ?
C2 N1 1.3315(16) . ?
C3 C4 1.3893(18) . ?
C3 C8 1.3951(17) . ?
C3 N1 1.4340(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.3907(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.3890(19) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.3858(19) . ?
C8 H8 0.9500 . ?
C9 C10 1.3821(18) . ?
C9 C14 1.3861(18) . ?
C9 N1 1.4510(15) . ?
C10 H10 0.9500 . ?
C10 C11 1.3871(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.3873(18) . ?
C14 H14 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
C2 C1 C2 87.95(10) . 3_656 ?
O1 C1 C2 135.56(11) . . ?
O1 C1 C2 136.47(12) . 3_656 ?
C1 C2 C1 92.05(10) . 3_656 ?
N1 C2 C1 135.76(12) . 3_656 ?
N1 C2 C1 132.18(11) . . ?
C4 C3 C8 120.47(12) . . ?
C4 C3 N1 120.81(11) . . ?
C8 C3 N1 118.71(11) . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.42(12) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.41(12) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.68(12) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.66(12) . . ?
C8 C7 H7 119.7 . . ?
C3 C8 H8 120.3 . . ?
C7 C8 C3 119.35(12) . . ?
C7 C8 H8 120.3 . . ?
C10 C9 C14 121.62(12) . . ?
C10 C9 N1 118.70(11) . . ?
C14 C9 N1 119.66(11) . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.34(13) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.72(13) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.19(12) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.58(14) . . ?
C14 C13 H13 119.7 . . ?
C9 C14 C13 118.52(13) . . ?
C9 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C2 N1 C3 123.14(10) . . ?
C2 N1 C9 119.15(10) . . ?
C3 N1 C9 117.71(10) . . ?

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
C1 C2 N1 C3 169.54(12) . . . . ?
C1 C2 N1 C3 -11.4(2) 3_656 . . . ?
C1 C2 N1 C9 168.52(13) 3_656 . . . ?
C1 C2 N1 C9 -10.5(2) . . . . ?
C2 C1 C2 C1 0.0 3_656 . . 3_656 ?
C2 C1 C2 N1 179.31(17) 3_656 . . . ?
C3 C4 C5 C6 0.41(19) . . . . ?
C4 C3 C8 C7 0.23(19) . . . . ?
C4 C3 N1 C2 -36.49(17) . . . . ?
C4 C3 N1 C9 143.54(12) . . . . ?
C4 C5 C6 C7 -0.4(2) . . . . ?
C5 C6 C7 C8 0.3(2) . . . . ?
C6 C7 C8 C3 -0.2(2) . . . . ?
C8 C3 C4 C5 -0.34(18) . . . . ?
C8 C3 N1 C2 144.54(12) . . . . ?
C8 C3 N1 C9 -35.43(16) . . . . ?
C9 C10 C11 C12 -0.9(2) . . . . ?
C10 C9 C14 C13 0.8(2) . . . . ?
C10 C9 N1 C2 110.70(13) . . . . ?
C10 C9 N1 C3 -69.33(15) . . . . ?
C10 C11 C12 C13 1.5(2) . . . . ?
C11 C12 C13 C14 -0.8(2) . . . . ?
C12 C13 C14 C9 -0.3(2) . . . . ?
C14 C9 C10 C11 -0.2(2) . . . . ?
C14 C9 N1 C2 -71.08(16) . . . . ?
C14 C9 N1 C3 108.90(13) . . . . ?
N1 C3 C4 C5 -179.29(11) . . . . ?
N1 C3 C8 C7 179.21(11) . . . . ?
N1 C9 C10 C11 177.99(11) . . . . ?
N1 C9 C14 C13 -177.35(11) . . . . ?
O1 C1 C2 C1 178.57(19) . . . 3_656 ?
O1 C1 C2 N1 -2.1(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_nme-1
_audit_block_doi                 10.5517/ccdc.csd.cc2fgn8v
_database_code_depnum_ccdc_archive 'CCDC 2248407'
loop_
_audit_author_name
_audit_author_address
'Weihan Guo'
;Nanchang University
China
;
_audit_update_record             
;
2023-03-14 deposited with the CCDC.	2023-05-18 downloaded from the CCDC.
;
_audit_creation_date             2023-02-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.065(C36 H40 N6 O2)'
_chemical_formula_sum            'C36 H40 N6 O2'
_chemical_formula_weight         588.74
_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           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                   22.5871(9)
_cell_length_b                   6.0324(2)
_cell_length_c                   25.2819(10)
_cell_angle_alpha                90
_cell_angle_beta                 114.529(5)
_cell_angle_gamma                90
_cell_volume                     3133.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4737
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      73.3470
_cell_measurement_theta_min      3.7940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            9535
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.561
_diffrn_reflns_theta_min         3.844
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2575
_reflns_number_total             3258
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3109
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.054
_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)+(0.0613P)²+1.4593P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1279
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C)
;
_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
C1 C 0.56389(8) -0.0012(3) 0.40927(7) 0.0574(4) Uani 1 1 d . . . . .
C2 C 0.62198(8) 0.0656(3) 0.40701(7) 0.0561(4) Uani 1 1 d . . . . .
H2 H 0.635631 -0.003564 0.380186 0.067 Uiso 1 1 calc R U . . .
C3 C 0.66007(8) 0.2310(3) 0.44323(7) 0.0512(4) Uani 1 1 d . . . . .
H3 H 0.699828 0.271554 0.441433 0.061 Uiso 1 1 calc R U . . .
C4 C 0.64093(7) 0.3378(3) 0.48198(6) 0.0444(4) Uani 1 1 d . . . . .
C5 C 0.58300(8) 0.2755(3) 0.48428(7) 0.0524(4) Uani 1 1 d . . . . .
H5 H 0.568965 0.348336 0.510381 0.063 Uiso 1 1 calc R U . . .
C6 C 0.54534(8) 0.1074(3) 0.44866(7) 0.0599(5) Uani 1 1 d . . . . .
H6 H 0.506054 0.065436 0.451187 0.072 Uiso 1 1 calc R U . . .
C7 C 0.67515(7) 0.5401(2) 0.57515(6) 0.0410(3) Uani 1 1 d . . . . .
C8 C 0.69707(7) 0.3774(3) 0.61713(6) 0.0449(4) Uani 1 1 d . . . . .
H8 H 0.715737 0.245574 0.610150 0.054 Uiso 1 1 calc R U . . .
C9 C 0.69199(7) 0.4053(3) 0.66946(6) 0.0458(4) Uani 1 1 d . . . . .
H9 H 0.707462 0.292250 0.698142 0.055 Uiso 1 1 calc R U . . .
C10 C 0.66438(7) 0.5977(3) 0.68081(6) 0.0437(3) Uani 1 1 d . . . . .
C11 C 0.64335(8) 0.7610(3) 0.63779(7) 0.0495(4) Uani 1 1 d . . . . .
H11 H 0.625036 0.894251 0.644414 0.059 Uiso 1 1 calc R U . . .
C12 C 0.64874(8) 0.7320(3) 0.58553(7) 0.0493(4) Uani 1 1 d . . . . .
H12 H 0.634153 0.844989 0.556786 0.059 Uiso 1 1 calc R U . . .
C13 C 0.71908(8) 0.6443(3) 0.50752(6) 0.0474(4) Uani 1 1 d . . . . .
C14 C 0.76619(8) 0.8094(3) 0.54268(6) 0.0510(4) Uani 1 1 d . . . . .
C15 C 0.54856(13) -0.2875(5) 0.33576(10) 0.1002(9) Uani 1 1 d . . . . .
H15A H 0.554366 -0.183526 0.308518 0.150 Uiso 1 1 calc R U . . .
H15B H 0.516697 -0.400977 0.313973 0.150 Uiso 1 1 calc R U . . .
H15C H 0.590256 -0.358518 0.359413 0.150 Uiso 1 1 calc R U . . .
C16 C 0.48038(10) -0.2832(4) 0.38909(11) 0.0841(7) Uani 1 1 d . . . . .
H16A H 0.503081 -0.344241 0.428329 0.126 Uiso 1 1 calc R U . . .
H16B H 0.460448 -0.404128 0.361507 0.126 Uiso 1 1 calc R U . . .
H16C H 0.446460 -0.180353 0.388361 0.126 Uiso 1 1 calc R U . . .
C17 C 0.62234(14) 0.8065(4) 0.74048(10) 0.0917(8) Uani 1 1 d . . . . .
H17A H 0.644530 0.945635 0.740024 0.137 Uiso 1 1 calc R U . . .
H17B H 0.619233 0.791280 0.777838 0.137 Uiso 1 1 calc R U . . .
H17C H 0.578534 0.807551 0.708914 0.137 Uiso 1 1 calc R U . . .
C18 C 0.67573(11) 0.4515(4) 0.77445(7) 0.0752(6) Uani 1 1 d . . . . .
H18A H 0.646897 0.324238 0.758130 0.113 Uiso 1 1 calc R U . . .
H18B H 0.671441 0.503520 0.809411 0.113 Uiso 1 1 calc R U . . .
H18C H 0.720879 0.407023 0.784595 0.113 Uiso 1 1 calc R U . . .
N1 N 0.52543(9) -0.1687(3) 0.37327(8) 0.0845(6) Uani 1 1 d . . . . .
N2 N 0.67974(6) 0.5095(2) 0.52011(5) 0.0454(3) Uani 1 1 d . . . . .
N3 N 0.65831(8) 0.6248(3) 0.73273(6) 0.0616(4) Uani 1 1 d . . . . .
O1 O 0.78497(6) 0.8756(2) 0.59299(5) 0.0655(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.396(2) . ?
C1 C6 1.394(3) . ?
C1 N1 1.396(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(2) . ?
C4 C5 1.385(2) . ?
C4 N2 1.4385(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.378(2) . ?
C7 C12 1.376(2) . ?
C7 N2 1.4495(17) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.403(2) . ?
C10 C11 1.397(2) . ?
C10 N3 1.3849(18) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.459(2) . ?
C13 C14 1.4663(19) 7_666 ?
C13 N2 1.3368(19) . ?
C14 O1 1.2287(17) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 N1 1.448(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 N1 1.418(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 N3 1.425(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 N3 1.420(2) . ?

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
C6 C1 C2 117.40(15) . . ?
C6 C1 N1 121.04(16) . . ?
N1 C1 C2 121.56(17) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.11(16) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.84(15) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 118.81(14) . . ?
C3 C4 N2 121.82(13) . . ?
C5 C4 N2 119.37(14) . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.39(16) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 119.3 . . ?
C5 C6 C1 121.45(15) . . ?
C5 C6 H6 119.3 . . ?
C8 C7 N2 120.17(13) . . ?
C12 C7 C8 119.87(13) . . ?
C12 C7 N2 119.96(13) . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.22(14) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.09(14) . . ?
C10 C9 H9 119.5 . . ?
C11 C10 C9 117.44(13) . . ?
N3 C10 C9 121.27(14) . . ?
N3 C10 C11 121.29(15) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.11(15) . . ?
C12 C11 H11 119.4 . . ?
C7 C12 C11 120.27(14) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C14 91.55(12) . 7_666 ?
N2 C13 C14 131.20(13) . . ?
N2 C13 C14 137.25(14) . 7_666 ?
C13 C14 C13 88.45(12) . 7_666 ?
O1 C14 C13 134.74(15) . . ?
O1 C14 C13 136.81(15) . 7_666 ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
N3 C18 H18C 109.5 . . ?
C1 N1 C15 119.29(17) . . ?
C1 N1 C16 119.62(18) . . ?
C16 N1 C15 116.10(19) . . ?
C4 N2 C7 117.94(11) . . ?
C13 N2 C4 123.97(12) . . ?
C13 N2 C7 118.09(12) . . ?
C10 N3 C17 120.49(16) . . ?
C10 N3 C18 120.74(15) . . ?
C18 N3 C17 117.53(16) . . ?

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
C1 C2 C3 C4 -1.2(3) . . . . ?
C2 C1 C6 C5 0.1(3) . . . . ?
C2 C1 N1 C15 4.7(3) . . . . ?
C2 C1 N1 C16 158.7(2) . . . . ?
C2 C3 C4 C5 0.4(2) . . . . ?
C2 C3 C4 N2 179.83(15) . . . . ?
C3 C4 C5 C6 0.6(2) . . . . ?
C3 C4 N2 C7 -151.58(15) . . . . ?
C3 C4 N2 C13 29.3(2) . . . . ?
C4 C5 C6 C1 -0.9(3) . . . . ?
C5 C4 N2 C7 27.9(2) . . . . ?
C5 C4 N2 C13 -151.23(16) . . . . ?
C6 C1 C2 C3 1.0(3) . . . . ?
C6 C1 N1 C15 -175.9(2) . . . . ?
C6 C1 N1 C16 -21.8(3) . . . . ?
C7 C8 C9 C10 0.3(2) . . . . ?
C8 C7 C12 C11 -0.8(2) . . . . ?
C8 C7 N2 C4 66.20(19) . . . . ?
C8 C7 N2 C13 -114.65(17) . . . . ?
C8 C9 C10 C11 -1.1(2) . . . . ?
C8 C9 C10 N3 179.01(14) . . . . ?
C9 C10 C11 C12 0.9(2) . . . . ?
C9 C10 N3 C17 -171.42(19) . . . . ?
C9 C10 N3 C18 -4.5(2) . . . . ?
C10 C11 C12 C7 0.0(2) . . . . ?
C11 C10 N3 C17 8.7(3) . . . . ?
C11 C10 N3 C18 175.63(16) . . . . ?
C12 C7 C8 C9 0.7(2) . . . . ?
C12 C7 N2 C4 -113.70(16) . . . . ?
C12 C7 N2 C13 65.44(19) . . . . ?
C14 C13 C14 C13 -0.001(1) 7_666 . . 7_666 ?
C14 C13 C14 O1 -179.2(3) 7_666 . . . ?
C14 C13 N2 C4 6.9(3) 7_666 . . . ?
C14 C13 N2 C4 -172.89(17) . . . . ?
C14 C13 N2 C7 8.0(3) . . . . ?
C14 C13 N2 C7 -172.14(19) 7_666 . . . ?
N1 C1 C2 C3 -179.52(18) . . . . ?
N1 C1 C6 C5 -179.44(18) . . . . ?
N2 C4 C5 C6 -178.81(15) . . . . ?
N2 C7 C8 C9 -179.22(13) . . . . ?
N2 C7 C12 C11 179.08(14) . . . . ?
N2 C13 C14 C13 179.9(2) . . . 7_666 ?
N2 C13 C14 O1 0.6(4) . . . . ?
N3 C10 C11 C12 -179.15(15) . . . . ?

_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_20230222-yxy-g2-200k
_audit_block_doi                 10.5517/ccdc.csd.cc2fgn9w
_database_code_depnum_ccdc_archive 'CCDC 2248408'
loop_
_audit_author_name
_audit_author_address
'Weihan Guo'
;Nanchang University
China
;
_audit_update_record             
;
2023-03-14 deposited with the CCDC.	2023-05-18 downloaded from the CCDC.
;
_audit_creation_date             2023-02-28
_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         '11.001(C H2 Cl2), 8(C36 H40 N6 O2)'
_chemical_formula_sum            'C299 H342 Cl22 N48 O16'
_chemical_formula_weight         5644.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHON
_chemical_oxdiff_usercomment     CHO
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   8.5815(2)
_cell_length_b                   23.7567(5)
_cell_length_c                   38.1133(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7770.1(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8981
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      72.7120
_cell_measurement_theta_min      2.3390
_shelx_estimated_absorpt_T_max   0.771
_shelx_estimated_absorpt_T_min   0.726
_exptl_absorpt_coefficient_mu    2.285
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2974
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            39616
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.569
_diffrn_reflns_theta_min         2.318
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.952
_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  82.00   0.50    0.80    --   63.04-124.00  33.00   78
  2  ω     59.00  91.00   0.50    0.80    --   76.80-124.00  33.00   64
  3  ω     37.00  62.00   0.50    0.80    --   72.79-124.00  33.00   50
  4  ω     51.00  94.00   0.50    0.80    --   72.79-125.00 -60.00   86
  5  ω     61.00 117.00   0.50    0.80    --   72.79  15.00 -90.00  112
  6  ω     52.00  97.00   0.50    0.80    --   63.04  15.00-180.00   90
  7  ω    -80.00 -53.00   0.50    0.80    --  -63.29 -15.00-120.00   54
  8  ω    -89.00 -62.00   0.50    0.80    --  -70.62 -15.00-180.00   54
  9  ω   -120.00 -70.00   0.50    0.80    --  -76.56 -15.00-120.00  100
 10  ω    -99.00 -67.00   0.50    0.80    --  -76.56 -15.00   0.00   64
 11  ω   -114.00 -73.00   0.50    0.80    --  -70.62 -15.00 150.00   82
 12  ω    -87.00 -60.00   0.50    0.80    --  -70.62 124.00 112.00   54
 13  ω    -55.00 -28.00   0.50    0.80    --  -70.62 124.00 112.00   54
 14  ω    -55.00 -21.00   0.50    0.80    --  -63.29 124.00 112.00   68
 15  ω    -99.00 -55.00   0.50    0.80    --  -81.16 124.00 112.00   88
 16  ω   -100.00 -42.00   0.50    0.80    --  -81.16 125.00 -90.00  116
 17  ω    -82.00 -56.00   0.50    0.80    --  -63.29 125.00-150.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0735406000
_diffrn_orient_matrix_UB_12      0.0559540000
_diffrn_orient_matrix_UB_13      -0.0119163000
_diffrn_orient_matrix_UB_21      0.0084817000
_diffrn_orient_matrix_UB_22      -0.0196810000
_diffrn_orient_matrix_UB_23      -0.0384733000
_diffrn_orient_matrix_UB_31      -0.1635694000
_diffrn_orient_matrix_UB_32      -0.0261996000
_diffrn_orient_matrix_UB_33      0.0033941000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5629
_reflns_number_total             7677
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       0.00083(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         7677
_refine_ls_number_restraints     655
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0915
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1223P)²+6.5600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2390
_refine_ls_wR_factor_ref         0.2588
_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. Restrained distances
 Cl2-C4
 1.78 with sigma of 0.02
 Cl5-C4
 1.77 with sigma of 0.02
 Cl2-C4 = Cl5-C4
 1.771 with sigma of 0.01
 Cl6-Cl7
 2.916 with sigma of 0.03
 Cl2-Cl5
 2.916 with sigma of 0.03
 Cl6-C1
 1.78 with sigma of 0.02
 Cl7-C1
 1.77 with sigma of 0.02
 Cl6-C1 = Cl7-C1
 1.771 with sigma of 0.01
 Cl2-Cl5
 2.92 with sigma of 0.04
 Cl6-Cl7
 2.92 with sigma of 0.04
3. Restrained planarity
 C34, C30, C31, C33, C29, C32, N22, N35
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Cl1 \\sim Cl3 \\sim C2 \\sim C2A \\sim Cl1A \\sim Cl3A \\sim C2B \\sim Cl1B
\\sim Cl3B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
N35 \\sim C36A \\sim C31A \\sim C29 \\sim C29A \\sim C30 \\sim C33A \\sim C31
\\sim N35A \\sim C32 \\sim C30A \\sim C33 \\sim C32A \\sim C34 \\sim C34A \\sim
C36 \\sim C37A \\sim C37: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Cl2 \\sim Cl5 \\sim C4: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Cl6 \\sim Cl7 \\sim C1: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Uanis(Cl6) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(Cl7) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 N35, C37, C34, C29, C33, C30, C36, C31, C32, N22
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C2B, Cl1B, Cl3B, C2A, Cl1A, Cl3A, C2, Cl1, Cl3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 N35A, C37A, C34A, C29A, C33A, C30A, C36A, C31A, C32A, N22
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 Cl2, Cl5, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl6, Cl7, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Same fragment restrains
{N35A, C29A, C30A, C31A, C32A, C33A, C34A, C36A, C37A} sigma for 1-2: 0.02,
1-3: 0.04
as in
{N35, C29, C30, C31, C32, C33, C34, C36, C37}
7. Others
 1*[Sof(Cl1)+Sof(Cl3)+Sof(C2)+Sof(H2A)+Sof(H2B)]+1*[Sof(C2A)+Sof(H2AA)+
 Sof(H2AB)+Sof(Cl1A)+Sof(Cl3A)]+1*[Sof(C2B)+Sof(H2BA)+Sof(H2BB)+Sof(Cl1B)+
 Sof(Cl3B)]=1 with esd of 0.0001
 Sof(N35A)=Sof(C29A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=
 Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34A)=Sof(C36A)=Sof(H36D)=Sof(H36E)=
 Sof(H36F)=Sof(C37A)=Sof(H37D)=Sof(H37E)=Sof(H37F)=1-FVAR(1)
 Sof(N35)=Sof(C29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(C33)=
 Sof(H33)=Sof(C34)=Sof(H34)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C37)=
 Sof(H37A)=Sof(H37B)=Sof(H37C)=FVAR(1)
 Sof(Cl1)=Sof(Cl3)=Sof(C2)=Sof(H2A)=Sof(H2B)=FVAR(2)
 Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(Cl1A)=Sof(Cl3A)=FVAR(3)
 Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(Cl1B)=Sof(Cl3B)=FVAR(4)
 Fixed Sof: Cl6(0.125) Cl7(0.125) C1(0.125) H1A(0.125) H1B(0.125) Cl2(0.25)
 Cl5(0.25) C4(0.25) H4A(0.25) H4B(0.25)
 Fixed Y: C37(0.615901)
8.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C1(H1A,H1B), C4(H4A,H4B), C2A(H2AA,H2AB), C2B(H2BA,H2BB)
8.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C9(H9), C10(H10), C13(H13), C14(H14), C16(H16), C17(H17),
 C24(H24), C25(H25), C27(H27), C28(H28), C30(H30), C31(H31), C33(H33), C34(H34),
  C30A(H30A), C31A(H31A), C33A(H33A), C34A(H34A)
8.c Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C44(H44A,H44B,H44C), C45(H45A,H45B,
 H45C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C36(H36A,H36B,H36C), C37(H37A,
 H37B,H37C), C36A(H36D,H36E,H36F), C37A(H37D,H37E,H37F)
;
_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
Cl1 Cl 0.3878(15) 0.4410(4) 0.6096(2) 0.0525(15) Uani 0.333(3) 1 d . U P A 1
Cl3 Cl 0.5370(13) 0.5266(5) 0.5579(3) 0.0578(17) Uani 0.333(3) 1 d . U P A 1
C2 C 0.392(3) 0.5178(13) 0.5953(8) 0.059(3) Uani 0.333(3) 1 d . U P A 1
H2A H 0.286835 0.529562 0.587447 0.071 Uiso 0.333(3) 1 calc R U P A 1
H2B H 0.422740 0.541953 0.615307 0.071 Uiso 0.333(3) 1 calc R U P A 1
O41 O 0.4927(3) 0.77558(9) 0.70423(7) 0.0460(6) Uani 1 1 d . . . . .
O42 O 0.5466(3) 0.61689(9) 0.63827(7) 0.0493(7) Uani 1 1 d . . . . .
N11 N 0.4762(3) 0.63987(10) 0.72158(7) 0.0358(6) Uani 1 1 d . . . . .
N22 N 0.5556(3) 0.75214(11) 0.62082(8) 0.0415(7) Uani 1 1 d . . . . .
N38 N 0.7323(5) 0.97912(13) 0.63707(10) 0.0626(10) Uani 1 1 d . . . . .
N43 N 0.5662(5) 0.71992(16) 0.85948(9) 0.0670(10) Uani 1 1 d . . . . .
N46 N 0.2588(5) 0.41682(12) 0.71214(9) 0.0608(10) Uani 1 1 d . . . . .
C5 C 0.4258(4) 0.58244(12) 0.71768(9) 0.0367(7) Uani 1 1 d . . . . .
C6 C 0.3104(4) 0.56837(14) 0.69378(9) 0.0400(8) Uani 1 1 d . . . . .
H6 H 0.267110 0.596622 0.679073 0.048 Uiso 1 1 calc R U . . .
C7 C 0.2578(4) 0.51351(14) 0.69119(10) 0.0427(8) Uani 1 1 d . . . . .
H7 H 0.180296 0.504434 0.674318 0.051 Uiso 1 1 calc R U . . .
C8 C 0.3172(5) 0.47070(14) 0.71317(10) 0.0463(9) Uani 1 1 d . . . . .
C9 C 0.4370(5) 0.48567(13) 0.73607(10) 0.0454(9) Uani 1 1 d . . . . .
H9 H 0.482509 0.457579 0.750548 0.055 Uiso 1 1 calc R U . . .
C10 C 0.4916(4) 0.54073(14) 0.73824(10) 0.0431(8) Uani 1 1 d . . . . .
H10 H 0.574248 0.549689 0.753859 0.052 Uiso 1 1 calc R U . . .
C12 C 0.4951(4) 0.66173(12) 0.75656(9) 0.0353(7) Uani 1 1 d . . . . .
C13 C 0.4038(4) 0.64137(14) 0.78383(10) 0.0413(8) Uani 1 1 d . . . . .
H13 H 0.326655 0.613681 0.779200 0.050 Uiso 1 1 calc R U . . .
C14 C 0.4242(4) 0.66103(15) 0.81765(10) 0.0440(8) Uani 1 1 d . . . . .
H14 H 0.361521 0.646393 0.836054 0.053 Uiso 1 1 calc R U . . .
C15 C 0.5361(5) 0.70226(15) 0.82517(10) 0.0470(9) Uani 1 1 d . . . . .
C16 C 0.6230(4) 0.72329(14) 0.79699(10) 0.0452(9) Uani 1 1 d . . . . .
H16 H 0.696370 0.752489 0.801089 0.054 Uiso 1 1 calc R U . . .
C17 C 0.6047(4) 0.70277(13) 0.76352(9) 0.0400(8) Uani 1 1 d . . . . .
H17 H 0.667887 0.716915 0.745060 0.048 Uiso 1 1 calc R U . . .
C18 C 0.4998(4) 0.67212(13) 0.69322(9) 0.0360(7) Uani 1 1 d . . . . .
C19 C 0.5078(4) 0.73272(13) 0.68659(10) 0.0390(8) Uani 1 1 d . . . . .
C20 C 0.5357(4) 0.72011(13) 0.64947(9) 0.0395(8) Uani 1 1 d . . . . .
C21 C 0.5292(4) 0.65921(13) 0.65629(10) 0.0395(8) Uani 1 1 d . . . . .
C23 C 0.6014(4) 0.81000(14) 0.62470(10) 0.0429(8) Uani 1 1 d . . . . .
C24 C 0.7157(5) 0.82492(15) 0.64854(11) 0.0492(9) Uani 1 1 d . . . . .
H24 H 0.765590 0.796631 0.662115 0.059 Uiso 1 1 calc R U . . .
C25 C 0.7580(5) 0.88090(17) 0.65280(11) 0.0540(10) Uani 1 1 d . . . . .
H25 H 0.835503 0.890502 0.669555 0.065 Uiso 1 1 calc R U . . .
C26 C 0.6882(5) 0.92345(15) 0.63280(11) 0.0507(9) Uani 1 1 d . . . . .
C27 C 0.5748(5) 0.90739(15) 0.60836(10) 0.0506(9) Uani 1 1 d . . . . .
H27 H 0.526690 0.935348 0.594207 0.061 Uiso 1 1 calc R U . . .
C28 C 0.5313(5) 0.85171(15) 0.60438(11) 0.0490(9) Uani 1 1 d . . . . .
H28 H 0.453395 0.841859 0.587768 0.059 Uiso 1 1 calc R U . . .
C39 C 0.8020(7) 0.99628(19) 0.66993(13) 0.0763(15) Uani 1 1 d . . . . .
H39A H 0.728843 0.989145 0.689154 0.114 Uiso 1 1 calc R U . . .
H39B H 0.826606 1.036543 0.669013 0.114 Uiso 1 1 calc R U . . .
H39C H 0.897938 0.974793 0.673874 0.114 Uiso 1 1 calc R U . . .
C40 C 0.6484(6) 1.02296(17) 0.61871(16) 0.0784(15) Uani 1 1 d . . . . .
H40A H 0.642432 1.013602 0.593699 0.118 Uiso 1 1 calc R U . . .
H40B H 0.703074 1.058870 0.621636 0.118 Uiso 1 1 calc R U . . .
H40C H 0.542889 1.026097 0.628341 0.118 Uiso 1 1 calc R U . . .
C44 C 0.4767(6) 0.6960(2) 0.88759(12) 0.0706(13) Uani 1 1 d . . . . .
H44A H 0.366886 0.706410 0.884783 0.106 Uiso 1 1 calc R U . . .
H44B H 0.515356 0.710376 0.910070 0.106 Uiso 1 1 calc R U . . .
H44C H 0.486693 0.654924 0.887120 0.106 Uiso 1 1 calc R U . . .
C45 C 0.6356(6) 0.77435(18) 0.86546(12) 0.0644(12) Uani 1 1 d . . . . .
H45A H 0.737031 0.776134 0.853684 0.097 Uiso 1 1 calc R U . . .
H45B H 0.649791 0.780187 0.890709 0.097 Uiso 1 1 calc R U . . .
H45C H 0.567215 0.803716 0.856035 0.097 Uiso 1 1 calc R U . . .
C47 C 0.3146(7) 0.37451(16) 0.73631(13) 0.0754(15) Uani 1 1 d . . . . .
H47A H 0.422292 0.364603 0.730408 0.113 Uiso 1 1 calc R U . . .
H47B H 0.248713 0.340920 0.734614 0.113 Uiso 1 1 calc R U . . .
H47C H 0.310563 0.389313 0.760291 0.113 Uiso 1 1 calc R U . . .
C48 C 0.1453(7) 0.40175(18) 0.68617(13) 0.0741(14) Uani 1 1 d . . . . .
H48A H 0.052946 0.425623 0.688834 0.111 Uiso 1 1 calc R U . . .
H48B H 0.115784 0.362202 0.689210 0.111 Uiso 1 1 calc R U . . .
H48C H 0.189694 0.407128 0.662716 0.111 Uiso 1 1 calc R U . . .
N35 N 0.521(4) 0.6623(9) 0.4857(5) 0.078(3) Uani 0.209(15) 1 d D U P B 1
C29 C 0.533(6) 0.7281(18) 0.5876(9) 0.052(3) Uani 0.209(15) 1 d D U P B 1
C30 C 0.644(5) 0.7448(14) 0.5624(9) 0.056(3) Uani 0.209(15) 1 d D U P B 1
H30 H 0.722484 0.771021 0.568758 0.068 Uiso 0.209(15) 1 calc R U P B 1
C31 C 0.640(4) 0.7241(12) 0.5289(8) 0.062(3) Uani 0.209(15) 1 d D U P B 1
H31 H 0.716694 0.735288 0.512403 0.075 Uiso 0.209(15) 1 calc R U P B 1
C32 C 0.522(3) 0.6863(11) 0.5186(6) 0.065(2) Uani 0.209(15) 1 d D U P B 1
C33 C 0.417(4) 0.6678(14) 0.5440(8) 0.059(3) Uani 0.209(15) 1 d D U P B 1
H33 H 0.341406 0.640326 0.538008 0.071 Uiso 0.209(15) 1 calc R U P B 1
C34 C 0.421(5) 0.6889(17) 0.5782(8) 0.054(3) Uani 0.209(15) 1 d D U P B 1
H34 H 0.346842 0.676508 0.595008 0.065 Uiso 0.209(15) 1 calc R U P B 1
C36 C 0.641(5) 0.6752(14) 0.4604(7) 0.088(6) Uani 0.209(15) 1 d D U P B 1
H36A H 0.656026 0.716063 0.459154 0.133 Uiso 0.209(15) 1 calc R U P B 1
H36B H 0.609888 0.661053 0.437257 0.133 Uiso 0.209(15) 1 calc R U P B 1
H36C H 0.739029 0.657228 0.467455 0.133 Uiso 0.209(15) 1 calc R U P B 1
C37 C 0.424(5) 0.615901 0.4795(9) 0.100(6) Uani 0.209(15) 1 d D U P B 1
H37A H 0.481030 0.581069 0.484431 0.150 Uiso 0.209(15) 1 calc R U P B 1
H37B H 0.390084 0.616074 0.454974 0.150 Uiso 0.209(15) 1 calc R U P B 1
H37C H 0.332418 0.618147 0.494884 0.150 Uiso 0.209(15) 1 calc R U P B 1
N35A N 0.4396(12) 0.6713(3) 0.48423(14) 0.0795(18) Uani 0.791(15) 1 d D U P B 2
C29A C 0.5293(15) 0.7306(4) 0.5862(2) 0.0467(12) Uani 0.791(15) 1 d D U P B 2
C30A C 0.6229(13) 0.7467(4) 0.5576(2) 0.0571(15) Uani 0.791(15) 1 d D U P B 2
H30A H 0.708194 0.771455 0.561359 0.068 Uiso 0.791(15) 1 calc R U P B 2
C31A C 0.5930(10) 0.7271(3) 0.5245(2) 0.0621(17) Uani 0.791(15) 1 d D U P B 2
H31A H 0.657579 0.738882 0.505636 0.075 Uiso 0.791(15) 1 calc R U P B 2
C32A C 0.4689(10) 0.6900(3) 0.51781(17) 0.0639(16) Uani 0.791(15) 1 d D U P B 2
C33A C 0.3763(10) 0.6746(3) 0.5463(2) 0.0600(17) Uani 0.791(15) 1 d D U P B 2
H33A H 0.291295 0.649700 0.542566 0.072 Uiso 0.791(15) 1 calc R U P B 2
C34A C 0.4050(13) 0.6947(4) 0.5800(2) 0.0527(14) Uani 0.791(15) 1 d D U P B 2
H34A H 0.339096 0.683784 0.598866 0.063 Uiso 0.791(15) 1 calc R U P B 2
C36A C 0.5475(15) 0.6831(4) 0.4566(2) 0.098(3) Uani 0.791(15) 1 d D U P B 2
H36D H 0.572183 0.723362 0.456488 0.147 Uiso 0.791(15) 1 calc R U P B 2
H36E H 0.500908 0.672637 0.433997 0.147 Uiso 0.791(15) 1 calc R U P B 2
H36F H 0.643145 0.661355 0.460226 0.147 Uiso 0.791(15) 1 calc R U P B 2
C37A C 0.3325(14) 0.6275(3) 0.4783(2) 0.091(3) Uani 0.791(15) 1 d D U P B 2
H37D H 0.360243 0.594936 0.492822 0.137 Uiso 0.791(15) 1 calc R U P B 2
H37E H 0.335124 0.616673 0.453483 0.137 Uiso 0.791(15) 1 calc R U P B 2
H37F H 0.227376 0.640253 0.484442 0.137 Uiso 0.791(15) 1 calc R U P B 2
Cl6 Cl 1.101(3) 0.4257(8) 0.5053(7) 0.136(7) Uani 0.125 1 d D U P C -2
Cl7 Cl 0.966(6) 0.5397(14) 0.5071(15) 0.249(15) Uani 0.125 1 d D U P C -2
C1 C 1.02(2) 0.482(4) 0.4805(11) 0.21(3) Uani 0.125 1 d D U P C -2
H1A H 1.098008 0.494433 0.462915 0.248 Uiso 0.125 1 calc R U P C -2
H1B H 0.927918 0.467885 0.467689 0.248 Uiso 0.125 1 calc R U P C -2
Cl2 Cl 0.929(2) 0.4986(11) 0.5003(13) 0.311(11) Uani 0.25 1 d D U P D -1
Cl5 Cl 0.9070(16) 0.6120(7) 0.5255(4) 0.217(6) Uani 0.25 1 d D U P D -1
C4 C 0.836(5) 0.5645(13) 0.4935(10) 0.17(2) Uani 0.25 1 d D U P D -1
H4A H 0.858996 0.578740 0.469648 0.208 Uiso 0.25 1 calc R U P D -1
H4B H 0.721389 0.560307 0.495814 0.208 Uiso 0.25 1 calc R U P D -1
C2A C 0.433(3) 0.5203(11) 0.5884(6) 0.058(3) Uani 0.345(3) 1 d . U P E 2
H2AA H 0.481242 0.522872 0.564785 0.070 Uiso 0.345(3) 1 calc R U P E 2
H2AB H 0.499991 0.540570 0.605403 0.070 Uiso 0.345(3) 1 calc R U P E 2
Cl1A Cl 0.4067(17) 0.4478(5) 0.6013(3) 0.065(2) Uani 0.345(3) 1 d . U P E 2
Cl3A Cl 0.2221(9) 0.5506(4) 0.5882(2) 0.0571(16) Uani 0.345(3) 1 d . U P E 2
C2B C 0.432(4) 0.5093(12) 0.5980(8) 0.056(3) Uani 0.322(2) 1 d . U P F 3
H2BA H 0.416155 0.469220 0.604216 0.067 Uiso 0.322(2) 1 calc R U P F 3
H2BB H 0.503771 0.526860 0.615201 0.067 Uiso 0.322(2) 1 calc R U P F 3
Cl1B Cl 0.5046(14) 0.5178(6) 0.5514(3) 0.064(2) Uani 0.322(2) 1 d . U P F 3
Cl3B Cl 0.2551(9) 0.5458(4) 0.5951(2) 0.0477(13) Uani 0.322(2) 1 d . U P F 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
Cl1 C2 1.91(3) . ?
Cl3 C2 1.90(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
O41 C19 1.227(4) . ?
O42 C21 1.227(4) . ?
N11 C5 1.439(4) . ?
N11 C12 1.440(4) . ?
N11 C18 1.340(4) . ?
N22 C20 1.342(4) . ?
N22 C23 1.437(4) . ?
N22 C29 1.40(3) . ?
N22 C29A 1.433(9) . ?
N38 C26 1.385(5) . ?
N38 C39 1.447(6) . ?
N38 C40 1.447(6) . ?
N43 C15 1.397(5) . ?
N43 C44 1.436(6) . ?
N43 C45 1.442(5) . ?
N46 C8 1.375(4) . ?
N46 C47 1.445(5) . ?
N46 C48 1.434(6) . ?
C5 C6 1.387(5) . ?
C5 C10 1.384(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.413(5) . ?
C8 C9 1.394(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(5) . ?
C10 H10 0.9500 . ?
C12 C13 1.388(5) . ?
C12 C17 1.380(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.401(5) . ?
C15 C16 1.399(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.374(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.463(4) . ?
C18 C21 1.462(5) . ?
C19 C20 1.466(5) . ?
C20 C21 1.471(4) . ?
C23 C24 1.383(5) . ?
C23 C28 1.394(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.400(5) . ?
C26 C27 1.400(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(5) . ?
C28 H28 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
N35 C32 1.376(15) . ?
N35 C36 1.445(19) . ?
N35 C37 1.404(18) . ?
C29 C30 1.405(17) . ?
C29 C34 1.388(17) . ?
C30 H30 0.9500 . ?
C30 C31 1.372(17) . ?
C31 H31 0.9500 . ?
C31 C32 1.407(17) . ?
C32 C33 1.391(17) . ?
C33 H33 0.9500 . ?
C33 C34 1.396(16) . ?
C34 H34 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
N35A C32A 1.378(7) . ?
N35A C36A 1.431(10) . ?
N35A C37A 1.407(9) . ?
C29A C30A 1.405(7) . ?
C29A C34A 1.386(7) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.369(7) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.406(8) . ?
C32A C33A 1.393(8) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.395(7) . ?
C34A H34A 0.9500 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
Cl6 C1 1.774(9) . ?
Cl7 C1 1.772(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
Cl2 C4 1.776(9) . ?
Cl5 C4 1.771(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A Cl1A 1.81(3) . ?
C2A Cl3A 1.95(3) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B Cl1B 1.90(3) . ?
C2B Cl3B 1.75(3) . ?

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
Cl1 C2 H2A 109.8 . . ?
Cl1 C2 H2B 109.8 . . ?
Cl3 C2 Cl1 109.3(14) . . ?
Cl3 C2 H2A 109.8 . . ?
Cl3 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
C5 N11 C12 118.1(3) . . ?
C18 N11 C5 120.3(3) . . ?
C18 N11 C12 121.6(3) . . ?
C20 N22 C23 119.6(3) . . ?
C20 N22 C29 119(2) . . ?
C20 N22 C29A 121.8(5) . . ?
C29 N22 C23 121(2) . . ?
C29A N22 C23 118.6(5) . . ?
C26 N38 C39 118.9(3) . . ?
C26 N38 C40 119.6(4) . . ?
C39 N38 C40 114.9(4) . . ?
C15 N43 C44 118.7(4) . . ?
C15 N43 C45 119.6(4) . . ?
C44 N43 C45 117.3(4) . . ?
C8 N46 C47 120.6(4) . . ?
C8 N46 C48 120.0(3) . . ?
C48 N46 C47 119.4(3) . . ?
C6 C5 N11 120.7(3) . . ?
C10 C5 N11 119.9(3) . . ?
C10 C5 C6 119.4(3) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.5(3) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.2(3) . . ?
C8 C7 H7 119.4 . . ?
N46 C8 C7 121.4(4) . . ?
N46 C8 C9 121.6(3) . . ?
C9 C8 C7 117.0(3) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.7(3) . . ?
C10 C9 H9 119.2 . . ?
C5 C10 C9 120.1(3) . . ?
C5 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C13 C12 N11 120.3(3) . . ?
C17 C12 N11 120.6(3) . . ?
C17 C12 C13 119.1(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 120.9(3) . . ?
C15 C14 H14 119.5 . . ?
N43 C15 C14 121.9(4) . . ?
N43 C15 C16 120.8(4) . . ?
C16 C15 C14 117.2(3) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.7(3) . . ?
C17 C16 H16 119.2 . . ?
C12 C17 H17 119.8 . . ?
C16 C17 C12 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
N11 C18 C19 135.1(3) . . ?
N11 C18 C21 133.0(3) . . ?
C21 C18 C19 91.8(3) . . ?
O41 C19 C18 135.8(4) . . ?
O41 C19 C20 135.7(3) . . ?
C18 C19 C20 88.5(3) . . ?
N22 C20 C19 133.7(3) . . ?
N22 C20 C21 134.9(3) . . ?
C19 C20 C21 91.4(3) . . ?
O42 C21 C18 137.0(3) . . ?
O42 C21 C20 134.6(3) . . ?
C18 C21 C20 88.3(3) . . ?
C24 C23 N22 120.4(3) . . ?
C24 C23 C28 119.3(3) . . ?
C28 C23 N22 120.3(3) . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.5(3) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 121.1(4) . . ?
C26 C25 H25 119.5 . . ?
N38 C26 C25 120.6(4) . . ?
N38 C26 C27 121.9(3) . . ?
C27 C26 C25 117.5(3) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 C26 121.4(4) . . ?
C28 C27 H27 119.3 . . ?
C23 C28 H28 119.9 . . ?
C27 C28 C23 120.2(4) . . ?
C27 C28 H28 119.9 . . ?
N38 C39 H39A 109.5 . . ?
N38 C39 H39B 109.5 . . ?
N38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N38 C40 H40A 109.5 . . ?
N38 C40 H40B 109.5 . . ?
N38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N43 C44 H44A 109.5 . . ?
N43 C44 H44B 109.5 . . ?
N43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N43 C45 H45A 109.5 . . ?
N43 C45 H45B 109.5 . . ?
N43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N46 C47 H47A 109.5 . . ?
N46 C47 H47B 109.5 . . ?
N46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N46 C48 H48A 109.5 . . ?
N46 C48 H48B 109.5 . . ?
N46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C32 N35 C36 121.3(19) . . ?
C32 N35 C37 118.7(18) . . ?
C37 N35 C36 118.5(19) . . ?
N22 C29 C30 114(3) . . ?
C34 C29 N22 127(3) . . ?
C34 C29 C30 119(2) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121(2) . . ?
C31 C30 H30 119.4 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.4(19) . . ?
C32 C31 H31 119.8 . . ?
N35 C32 C31 121.2(18) . . ?
N35 C32 C33 120.1(18) . . ?
C33 C32 C31 118.1(17) . . ?
C32 C33 H33 119.3 . . ?
C32 C33 C34 121.4(19) . . ?
C34 C33 H33 119.3 . . ?
C29 C34 C33 120(2) . . ?
C29 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
N35 C36 H36A 109.5 . . ?
N35 C36 H36B 109.5 . . ?
N35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N35 C37 H37A 109.5 . . ?
N35 C37 H37B 109.5 . . ?
N35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C32A N35A C36A 120.2(7) . . ?
C32A N35A C37A 120.5(6) . . ?
C37A N35A C36A 116.7(6) . . ?
C30A C29A N22 121.8(8) . . ?
C34A C29A N22 119.8(8) . . ?
C34A C29A C30A 118.4(6) . . ?
C29A C30A H30A 119.5 . . ?
C31A C30A C29A 121.0(6) . . ?
C31A C30A H30A 119.5 . . ?
C30A C31A H31A 119.3 . . ?
C30A C31A C32A 121.5(6) . . ?
C32A C31A H31A 119.3 . . ?
N35A C32A C31A 120.6(6) . . ?
N35A C32A C33A 122.3(6) . . ?
C33A C32A C31A 117.1(5) . . ?
C32A C33A H33A 119.1 . . ?
C32A C33A C34A 121.9(6) . . ?
C34A C33A H33A 119.1 . . ?
C29A C34A C33A 120.2(6) . . ?
C29A C34A H34A 119.9 . . ?
C33A C34A H34A 119.9 . . ?
N35A C36A H36D 109.5 . . ?
N35A C36A H36E 109.5 . . ?
N35A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
N35A C37A H37D 109.5 . . ?
N35A C37A H37E 109.5 . . ?
N35A C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
Cl6 C1 H1A 109.1 . . ?
Cl6 C1 H1B 109.1 . . ?
Cl7 C1 Cl6 112.3(15) . . ?
Cl7 C1 H1A 109.1 . . ?
Cl7 C1 H1B 109.1 . . ?
H1A C1 H1B 107.9 . . ?
Cl2 C4 H4A 110.1 . . ?
Cl2 C4 H4B 110.1 . . ?
Cl5 C4 Cl2 107.8(14) . . ?
Cl5 C4 H4A 110.1 . . ?
Cl5 C4 H4B 110.1 . . ?
H4A C4 H4B 108.5 . . ?
H2AA C2A H2AB 109.0 . . ?
Cl1A C2A H2AA 111.1 . . ?
Cl1A C2A H2AB 111.1 . . ?
Cl1A C2A Cl3A 103.6(13) . . ?
Cl3A C2A H2AA 111.0 . . ?
Cl3A C2A H2AB 111.1 . . ?
H2BA C2B H2BB 109.5 . . ?
Cl1B C2B H2BA 111.8 . . ?
Cl1B C2B H2BB 111.8 . . ?
Cl3B C2B H2BA 111.8 . . ?
Cl3B C2B H2BB 111.8 . . ?
Cl3B C2B Cl1B 99.8(14) . . ?

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
O41 C19 C20 N22 0.3(7) . . . . ?
O41 C19 C20 C21 -178.5(4) . . . . ?
N11 C5 C6 C7 -177.3(3) . . . . ?
N11 C5 C10 C9 176.2(3) . . . . ?
N11 C12 C13 C14 178.2(3) . . . . ?
N11 C12 C17 C16 -179.6(3) . . . . ?
N11 C18 C19 O41 -1.8(7) . . . . ?
N11 C18 C19 C20 -179.8(4) . . . . ?
N11 C18 C21 O42 -2.4(7) . . . . ?
N11 C18 C21 C20 179.8(4) . . . . ?
N22 C20 C21 O42 3.9(8) . . . . ?
N22 C20 C21 C18 -178.2(4) . . . . ?
N22 C23 C24 C25 -178.8(4) . . . . ?
N22 C23 C28 C27 179.5(4) . . . . ?
N22 C29 C30 C31 178.7(18) . . . . ?
N22 C29 C34 C33 -178(3) . . . . ?
N22 C29A C30A C31A -177.9(7) . . . . ?
N22 C29A C34A C33A 178.5(7) . . . . ?
N38 C26 C27 C28 -179.8(4) . . . . ?
N43 C15 C16 C17 174.1(4) . . . . ?
N46 C8 C9 C10 -177.1(4) . . . . ?
C5 N11 C12 C13 -29.9(4) . . . . ?
C5 N11 C12 C17 149.5(3) . . . . ?
C5 N11 C18 C19 159.8(4) . . . . ?
C5 N11 C18 C21 -20.7(6) . . . . ?
C5 C6 C7 C8 1.4(6) . . . . ?
C6 C5 C10 C9 -3.0(5) . . . . ?
C6 C7 C8 N46 176.1(4) . . . . ?
C6 C7 C8 C9 -3.6(6) . . . . ?
C7 C8 C9 C10 2.5(6) . . . . ?
C8 C9 C10 C5 0.8(6) . . . . ?
C10 C5 C6 C7 2.0(5) . . . . ?
C12 N11 C5 C6 134.9(3) . . . . ?
C12 N11 C5 C10 -44.4(4) . . . . ?
C12 N11 C18 C19 -18.2(6) . . . . ?
C12 N11 C18 C21 161.4(3) . . . . ?
C12 C13 C14 C15 0.6(5) . . . . ?
C13 C12 C17 C16 -0.2(5) . . . . ?
C13 C14 C15 N43 -175.5(4) . . . . ?
C13 C14 C15 C16 1.4(5) . . . . ?
C14 C15 C16 C17 -2.8(5) . . . . ?
C15 C16 C17 C12 2.3(5) . . . . ?
C17 C12 C13 C14 -1.3(5) . . . . ?
C18 N11 C5 C6 -43.2(5) . . . . ?
C18 N11 C5 C10 137.6(4) . . . . ?
C18 N11 C12 C13 148.1(3) . . . . ?
C18 N11 C12 C17 -32.5(5) . . . . ?
C18 C19 C20 N22 178.2(4) . . . . ?
C18 C19 C20 C21 -0.5(3) . . . . ?
C19 C18 C21 O42 177.3(5) . . . . ?
C19 C18 C21 C20 -0.5(3) . . . . ?
C19 C20 C21 O42 -177.4(4) . . . . ?
C19 C20 C21 C18 0.5(3) . . . . ?
C20 N22 C23 C24 42.9(5) . . . . ?
C20 N22 C23 C28 -137.2(4) . . . . ?
C20 N22 C29 C30 -139(2) . . . . ?
C20 N22 C29 C34 38(4) . . . . ?
C20 N22 C29A C30A -143.3(7) . . . . ?
C20 N22 C29A C34A 39.2(10) . . . . ?
C21 C18 C19 O41 178.5(4) . . . . ?
C21 C18 C19 C20 0.5(3) . . . . ?
C23 N22 C20 C19 20.1(6) . . . . ?
C23 N22 C20 C21 -161.6(4) . . . . ?
C23 N22 C29 C30 40(3) . . . . ?
C23 N22 C29 C34 -143(3) . . . . ?
C23 N22 C29A C30A 38.0(10) . . . . ?
C23 N22 C29A C34A -139.5(7) . . . . ?
C23 C24 C25 C26 -1.0(6) . . . . ?
C24 C23 C28 C27 -0.6(6) . . . . ?
C24 C25 C26 N38 -179.4(4) . . . . ?
C24 C25 C26 C27 -0.2(6) . . . . ?
C25 C26 C27 C28 0.9(6) . . . . ?
C26 C27 C28 C23 -0.5(6) . . . . ?
C28 C23 C24 C25 1.4(6) . . . . ?
C39 N38 C26 C25 -23.6(7) . . . . ?
C39 N38 C26 C27 157.1(4) . . . . ?
C40 N38 C26 C25 -174.0(4) . . . . ?
C40 N38 C26 C27 6.8(7) . . . . ?
C44 N43 C15 C14 -1.6(6) . . . . ?
C44 N43 C15 C16 -178.4(4) . . . . ?
C45 N43 C15 C14 -157.4(4) . . . . ?
C45 N43 C15 C16 25.9(6) . . . . ?
C47 N46 C8 C7 -176.2(4) . . . . ?
C47 N46 C8 C9 3.4(6) . . . . ?
C48 N46 C8 C7 5.9(6) . . . . ?
C48 N46 C8 C9 -174.5(4) . . . . ?
N35 C32 C33 C34 176(2) . . . . ?
C29 N22 C20 C19 -161(2) . . . . ?
C29 N22 C20 C21 17(2) . . . . ?
C29 N22 C23 C24 -136(2) . . . . ?
C29 N22 C23 C28 44(2) . . . . ?
C29 C30 C31 C32 1.5(19) . . . . ?
C30 C29 C34 C33 -1(3) . . . . ?
C30 C31 C32 N35 -176.0(16) . . . . ?
C30 C31 C32 C33 -4(2) . . . . ?
C31 C32 C33 C34 4(3) . . . . ?
C32 C33 C34 C29 -2(3) . . . . ?
C34 C29 C30 C31 1(3) . . . . ?
C36 N35 C32 C31 0(4) . . . . ?
C36 N35 C32 C33 -172(3) . . . . ?
C37 N35 C32 C31 166(2) . . . . ?
C37 N35 C32 C33 -6(3) . . . . ?
N35A C32A C33A C34A -178.7(6) . . . . ?
C29A N22 C20 C19 -158.5(6) . . . . ?
C29A N22 C20 C21 19.8(8) . . . . ?
C29A N22 C23 C24 -138.4(6) . . . . ?
C29A N22 C23 C28 41.5(7) . . . . ?
C29A C30A C31A C32A -0.5(10) . . . . ?
C30A C29A C34A C33A 1.0(10) . . . . ?
C30A C31A C32A N35A 179.3(6) . . . . ?
C30A C31A C32A C33A 0.8(9) . . . . ?
C31A C32A C33A C34A -0.2(9) . . . . ?
C32A C33A C34A C29A -0.7(10) . . . . ?
C34A C29A C30A C31A -0.4(11) . . . . ?
C36A N35A C32A C31A 8.5(10) . . . . ?
C36A N35A C32A C33A -173.0(7) . . . . ?
C37A N35A C32A C31A 169.7(7) . . . . ?
C37A N35A C32A C33A -11.9(10) . . . . ?

_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 2.566
_oxdiff_exptl_absorpt_empirical_full_min 0.385
