# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_jmy033
_database_code_depnum_ccdc_archive 'CCDC 2283654'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2023-07-22 deposited with the CCDC.	2025-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H17 N O2'
_chemical_formula_sum            'C18 H17 N O2'
_chemical_formula_weight         279.32

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.0543(2)
_cell_length_b                   7.3349(2)
_cell_length_c                   14.5891(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.6640(10)
_cell_angle_gamma                90
_cell_volume                     733.51(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9780
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      69.48

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_F_000             296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.722
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.108
_exptl_absorpt_coefficient_mu    0.657
_shelx_estimated_absorpt_T_min   0.648
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6953
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10023
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.117
_diffrn_reflns_theta_max         69.488
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             2688
_reflns_number_gt                2647
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.800
_reflns_Friedel_fraction_max     0.945
_reflns_Friedel_fraction_full    0.947

_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. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0428P)²+0.0701P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.017(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1161 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.00(8)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         2688
_refine_ls_number_parameters     195
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0783
_refine_ls_wR_factor_gt          0.0778
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.28025(18) 0.4264(2) 0.97113(9) 0.0285(3) Uani 1 1 d . . . . .
O2 O 0.76269(19) 0.1418(2) 0.88285(9) 0.0298(3) Uani 1 1 d D . . . .
H2O H 0.752(4) 0.075(4) 0.9305(17) 0.047(8) Uiso 1 1 d D . . . .
N N 0.50066(19) 0.3446(2) 0.88490(9) 0.0218(3) Uani 1 1 d . . . . .
C1 C 0.4488(2) 0.3994(2) 0.96379(11) 0.0222(3) Uani 1 1 d . . . . .
C2 C 0.6319(3) 0.4193(3) 1.03821(12) 0.0266(4) Uani 1 1 d . . . . .
H2 H 0.640033 0.456477 1.101397 0.032 Uiso 1 1 calc R U . . .
C3 C 0.7813(3) 0.3770(3) 1.00248(12) 0.0276(4) Uani 1 1 d . . . . .
H3 H 0.913851 0.380692 1.036598 0.033 Uiso 1 1 calc R U . . .
C4 C 0.7139(2) 0.3218(3) 0.89986(12) 0.0235(4) Uani 1 1 d . . . . .
C5 C 0.8000(3) 0.4412(3) 0.83363(13) 0.0269(4) Uani 1 1 d . . . . .
H5A H 0.942705 0.420809 0.847914 0.032 Uiso 1 1 calc R U . . .
H5B H 0.745648 0.400281 0.768015 0.032 Uiso 1 1 calc R U . . .
C6 C 0.7638(3) 0.6407(3) 0.83887(14) 0.0296(4) Uani 1 1 d . . . . .
H6 H 0.779935 0.693513 0.899683 0.035 Uiso 1 1 calc R U . . .
C7 C 0.7114(3) 0.7486(3) 0.76551(16) 0.0398(5) Uani 1 1 d . . . . .
H7A H 0.693884 0.700502 0.703607 0.060 Uiso 1 1 calc R U . . .
H7B H 0.690857 0.874723 0.774298 0.060 Uiso 1 1 calc R U . . .
C11 C 0.3616(2) 0.2911(2) 0.79824(12) 0.0247(4) Uani 1 1 d . . . . .
H11A H 0.239538 0.250382 0.814283 0.030 Uiso 1 1 calc R U . . .
H11B H 0.415591 0.185785 0.770363 0.030 Uiso 1 1 calc R U . . .
C12 C 0.3129(2) 0.4404(3) 0.72509(12) 0.0249(4) Uani 1 1 d . . . . .
C13 C 0.3382(2) 0.4138(3) 0.63576(12) 0.0264(4) Uani 1 1 d . . . . .
H13 H 0.389799 0.301292 0.620407 0.032 Uiso 1 1 calc R U . . .
C14 C 0.2887(2) 0.5516(3) 0.56566(12) 0.0275(4) Uani 1 1 d . . . . .
C15 C 0.3077(3) 0.5231(3) 0.47177(13) 0.0342(5) Uani 1 1 d . . . . .
H15 H 0.360166 0.411804 0.455339 0.041 Uiso 1 1 calc R U . . .
C16 C 0.2505(3) 0.6560(4) 0.40516(13) 0.0393(5) Uani 1 1 d . . . . .
H16 H 0.259797 0.634680 0.342136 0.047 Uiso 1 1 calc R U . . .
C17 C 0.1783(3) 0.8234(4) 0.42875(15) 0.0415(5) Uani 1 1 d . . . . .
H17 H 0.140685 0.914713 0.381772 0.050 Uiso 1 1 calc R U . . .
C18 C 0.1617(3) 0.8566(3) 0.51920(14) 0.0359(5) Uani 1 1 d . . . . .
H18 H 0.115428 0.971305 0.534897 0.043 Uiso 1 1 calc R U . . .
C19 C 0.2135(2) 0.7192(3) 0.58918(13) 0.0294(4) Uani 1 1 d . . . . .
C20 C 0.1866(3) 0.7430(3) 0.68202(13) 0.0297(4) Uani 1 1 d . . . . .
H20 H 0.134319 0.854351 0.698516 0.036 Uiso 1 1 calc R U . . .
C21 C 0.2349(3) 0.6076(3) 0.74780(12) 0.0278(4) Uani 1 1 d . . . . .
H21 H 0.215833 0.625962 0.809465 0.033 Uiso 1 1 calc R U . . .


_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 C1 1.235(2) . ?
O2 C4 1.402(2) . ?
N C1 1.349(2) . ?
N C11 1.459(2) . ?
N C4 1.478(2) . ?
C1 C2 1.485(2) . ?
C2 C3 1.319(3) . ?
C3 C4 1.515(2) . ?
C4 C5 1.532(2) . ?
C5 C6 1.490(3) . ?
C6 C7 1.312(3) . ?
C11 C12 1.511(3) . ?
C12 C13 1.370(2) . ?
C12 C21 1.416(3) . ?
C13 C14 1.421(3) . ?
C14 C19 1.413(3) . ?
C14 C15 1.423(3) . ?
C15 C16 1.369(3) . ?
C16 C17 1.403(4) . ?
C17 C18 1.374(3) . ?
C18 C19 1.419(3) . ?
C19 C20 1.422(3) . ?
C20 C21 1.367(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
C1 N C11 123.86(14) . . ?
C1 N C4 112.30(13) . . ?
C11 N C4 123.39(13) . . ?
O1 C1 N 125.64(15) . . ?
O1 C1 C2 127.57(15) . . ?
N C1 C2 106.80(14) . . ?
C3 C2 C1 109.04(15) . . ?
C2 C3 C4 111.09(15) . . ?
O2 C4 N 111.37(14) . . ?
O2 C4 C3 113.19(15) . . ?
N C4 C3 100.77(13) . . ?
O2 C4 C5 106.06(14) . . ?
N C4 C5 112.56(14) . . ?
C3 C4 C5 113.07(15) . . ?
C6 C5 C4 115.51(16) . . ?
C7 C6 C5 124.7(2) . . ?
N C11 C12 114.25(15) . . ?
C13 C12 C21 119.41(17) . . ?
C13 C12 C11 120.65(17) . . ?
C21 C12 C11 119.91(15) . . ?
C12 C13 C14 121.21(18) . . ?
C19 C14 C13 119.10(16) . . ?
C19 C14 C15 119.20(18) . . ?
C13 C14 C15 121.67(19) . . ?
C16 C15 C14 120.0(2) . . ?
C15 C16 C17 120.84(19) . . ?
C18 C17 C16 120.6(2) . . ?
C17 C18 C19 120.0(2) . . ?
C14 C19 C18 119.39(17) . . ?
C14 C19 C20 118.72(17) . . ?
C18 C19 C20 121.87(19) . . ?
C21 C20 C19 120.80(18) . . ?
C20 C21 C12 120.76(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
C11 N C1 O1 -6.5(3) . . . . ?
C4 N C1 O1 -179.04(17) . . . . ?
C11 N C1 C2 173.29(16) . . . . ?
C4 N C1 C2 0.78(19) . . . . ?
O1 C1 C2 C3 179.74(18) . . . . ?
N C1 C2 C3 -0.1(2) . . . . ?
C1 C2 C3 C4 -0.6(2) . . . . ?
C1 N C4 O2 119.23(16) . . . . ?
C11 N C4 O2 -53.3(2) . . . . ?
C1 N C4 C3 -1.09(19) . . . . ?
C11 N C4 C3 -173.64(16) . . . . ?
C1 N C4 C5 -121.81(16) . . . . ?
C11 N C4 C5 65.6(2) . . . . ?
C2 C3 C4 O2 -117.98(18) . . . . ?
C2 C3 C4 N 1.0(2) . . . . ?
C2 C3 C4 C5 121.39(19) . . . . ?
O2 C4 C5 C6 179.39(15) . . . . ?
N C4 C5 C6 57.4(2) . . . . ?
C3 C4 C5 C6 -56.0(2) . . . . ?
C4 C5 C6 C7 -136.3(2) . . . . ?
C1 N C11 C12 97.28(19) . . . . ?
C4 N C11 C12 -91.0(2) . . . . ?
N C11 C12 C13 124.20(17) . . . . ?
N C11 C12 C21 -57.7(2) . . . . ?
C21 C12 C13 C14 0.4(2) . . . . ?
C11 C12 C13 C14 178.49(15) . . . . ?
C12 C13 C14 C19 0.5(2) . . . . ?
C12 C13 C14 C15 -177.69(17) . . . . ?
C19 C14 C15 C16 -1.1(3) . . . . ?
C13 C14 C15 C16 177.12(17) . . . . ?
C14 C15 C16 C17 2.0(3) . . . . ?
C15 C16 C17 C18 -0.7(3) . . . . ?
C16 C17 C18 C19 -1.4(3) . . . . ?
C13 C14 C19 C18 -179.27(16) . . . . ?
C15 C14 C19 C18 -1.0(3) . . . . ?
C13 C14 C19 C20 -1.2(2) . . . . ?
C15 C14 C19 C20 177.08(17) . . . . ?
C17 C18 C19 C14 2.3(3) . . . . ?
C17 C18 C19 C20 -175.78(19) . . . . ?
C14 C19 C20 C21 0.9(3) . . . . ?
C18 C19 C20 C21 178.99(18) . . . . ?
C19 C20 C21 C12 0.0(3) . . . . ?
C13 C12 C21 C20 -0.7(3) . . . . ?
C11 C12 C21 C20 -178.76(16) . . . . ?

_refine_diff_density_max         0.168
_refine_diff_density_min         -0.156
_refine_diff_density_rms         0.036



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM, PE'
####################################################################### 
# 
# 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_ljw033
_database_code_depnum_ccdc_archive 'CCDC 2393879'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2024-10-25 deposited with the CCDC.	2025-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H22 Cl N O5'
_chemical_formula_sum            'C19 H22 Cl N O5'
_chemical_formula_weight         379.82

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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. 
;

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'

_cell_length_a                   9.9232(2)
_cell_length_b                   13.3961(3)
_cell_length_c                   14.6378(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1945.83(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7306
_cell_measurement_theta_min      4.47
_cell_measurement_theta_max      68.29

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_F_000             800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.163
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.063
_exptl_absorpt_coefficient_mu    1.985
_shelx_estimated_absorpt_T_min   0.738
_shelx_estimated_absorpt_T_max   0.885
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8654
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11817
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.474
_diffrn_reflns_theta_max         68.285
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3543
_reflns_number_gt                3358
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.739
_reflns_Friedel_fraction_max     0.989
_reflns_Friedel_fraction_full    0.991

_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. 
;

_computing_data_collection       'Bruker APEX5'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0315P)²+0.0023P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1370 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.021(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         3543
_refine_ls_number_parameters     243
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0661
_refine_ls_wR_factor_gt          0.0651
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Cl Cl 0.52645(5) 0.30535(5) 0.60106(3) 0.04563(15) Uani 1 1 d . . . . .
O1 O 0.24654(15) 0.34534(11) 0.17665(9) 0.0355(3) Uani 1 1 d . . . . .
O2 O 0.3728(2) 0.42327(17) 0.06987(11) 0.0575(5) Uani 1 1 d . . . . .
O3 O 0.64573(16) 0.42567(13) 0.11999(10) 0.0418(3) Uani 1 1 d D . . . .
H3O H 0.608(3) 0.442(3) 0.0715(18) 0.055(9) Uiso 1 1 d D . . . .
O4 O 0.86759(16) 0.48437(14) 0.43019(10) 0.0443(4) Uani 1 1 d . . . . .
O5 O 1.00715(14) 0.50302(13) 0.31126(9) 0.0390(3) Uani 1 1 d . . . . .
N N 0.44924(17) 0.40915(13) 0.21439(11) 0.0334(3) Uani 1 1 d . . . . .
C1 C 0.1343(2) 0.32403(16) 0.11210(14) 0.0376(4) Uani 1 1 d . . . . .
C2 C 0.0762(3) 0.4209(2) 0.07546(17) 0.0515(6) Uani 1 1 d . . . . .
H2A H 0.139904 0.450844 0.032224 0.077 Uiso 1 1 calc R U . . .
H2B H 0.060519 0.467181 0.126209 0.077 Uiso 1 1 calc R U . . .
H2C H -0.009195 0.407261 0.044281 0.077 Uiso 1 1 calc R U . . .
C3 C 0.1822(3) 0.2543(2) 0.03736(17) 0.0563(7) Uani 1 1 d . . . . .
H3A H 0.227720 0.196735 0.064852 0.084 Uiso 1 1 calc R U . . .
H3B H 0.245227 0.289771 -0.002694 0.084 Uiso 1 1 calc R U . . .
H3C H 0.104739 0.231295 0.001593 0.084 Uiso 1 1 calc R U . . .
C4 C 0.0327(3) 0.27298(19) 0.17379(15) 0.0465(5) Uani 1 1 d . . . . .
H4A H 0.071436 0.210874 0.197509 0.070 Uiso 1 1 calc R U . . .
H4B H -0.049040 0.257823 0.138889 0.070 Uiso 1 1 calc R U . . .
H4C H 0.010110 0.317251 0.224836 0.070 Uiso 1 1 calc R U . . .
C5 C 0.3549(2) 0.39400(17) 0.14668(14) 0.0377(4) Uani 1 1 d . . . . .
C11 C 0.3411(3) 0.6689(3) 0.2362(3) 0.0837(12) Uani 1 1 d . . . . .
H11A H 0.296156 0.665037 0.179000 0.126 Uiso 1 1 calc R U . . .
H11B H 0.298922 0.701128 0.286432 0.126 Uiso 1 1 calc R U . . .
C12 C 0.4611(3) 0.62978(19) 0.2458(2) 0.0538(6) Uani 1 1 d . . . . .
H12A H 0.503047 0.635015 0.303924 0.065 Uiso 1 1 calc R U . . .
C13 C 0.5367(2) 0.57748(17) 0.17170(15) 0.0407(4) Uani 1 1 d . . . . .
H13A H 0.621332 0.614492 0.159947 0.049 Uiso 1 1 calc R U . . .
H13B H 0.482231 0.579975 0.115095 0.049 Uiso 1 1 calc R U . . .
C14 C 0.5722(2) 0.46781(16) 0.19185(13) 0.0333(4) Uani 1 1 d . . . . .
C15 C 0.65564(19) 0.45877(14) 0.27924(13) 0.0300(4) Uani 1 1 d . . . . .
C16 C 0.57170(19) 0.40951(14) 0.34784(12) 0.0283(4) Uani 1 1 d . . . . .
C17 C 0.45091(19) 0.37924(13) 0.30587(12) 0.0282(4) Uani 1 1 d . . . . .
C18 C 0.3543(2) 0.32561(14) 0.35478(13) 0.0320(4) Uani 1 1 d . . . . .
H18A H 0.272905 0.304630 0.326554 0.038 Uiso 1 1 calc R U . . .
C19 C 0.3804(2) 0.30372(16) 0.44586(13) 0.0338(4) Uani 1 1 d . . . . .
H19A H 0.316147 0.267522 0.480713 0.041 Uiso 1 1 calc R U . . .
C20 C 0.4992(2) 0.33428(15) 0.48585(13) 0.0336(4) Uani 1 1 d . . . . .
C21 C 0.59635(19) 0.38736(15) 0.43951(13) 0.0314(4) Uani 1 1 d . . . . .
H21A H 0.677058 0.408105 0.468797 0.038 Uiso 1 1 calc R U . . .
C22 C 0.7835(2) 0.49052(16) 0.27615(13) 0.0346(4) Uani 1 1 d . . . . .
H22A H 0.812324 0.516514 0.219010 0.042 Uiso 1 1 calc R U . . .
C23 C 0.88542(19) 0.49068(15) 0.34896(13) 0.0331(4) Uani 1 1 d . . . . .
C24 C 1.1186(2) 0.5079(2) 0.37403(16) 0.0458(5) Uani 1 1 d . . . . .
H24A H 1.203454 0.508487 0.339729 0.069 Uiso 1 1 calc R U . . .
H24B H 1.116616 0.449624 0.414464 0.069 Uiso 1 1 calc R U . . .
H24C H 1.111766 0.568959 0.410627 0.069 Uiso 1 1 calc R U . . .


_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
Cl C20 1.7515(19) . ?
O1 C5 1.332(3) . ?
O1 C1 1.488(2) . ?
O2 C5 1.204(3) . ?
O3 C14 1.399(3) . ?
O4 C23 1.205(3) . ?
O5 C23 1.338(2) . ?
O5 C24 1.440(3) . ?
N C5 1.378(3) . ?
N C17 1.398(2) . ?
N C14 1.488(2) . ?
C1 C3 1.515(3) . ?
C1 C4 1.516(3) . ?
C1 C2 1.518(3) . ?
C11 C12 1.309(5) . ?
C12 C13 1.493(4) . ?
C13 C14 1.539(3) . ?
C14 C15 1.529(3) . ?
C15 C22 1.339(3) . ?
C15 C16 1.462(3) . ?
C16 C21 1.396(3) . ?
C16 C17 1.407(3) . ?
C17 C18 1.395(3) . ?
C18 C19 1.390(3) . ?
C19 C20 1.378(3) . ?
C20 C21 1.377(3) . ?
C22 C23 1.469(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
C5 O1 C1 119.28(15) . . ?
C23 O5 C24 115.86(15) . . ?
C5 N C17 130.90(17) . . ?
C5 N C14 118.36(16) . . ?
C17 N C14 110.73(15) . . ?
O1 C1 C3 109.98(19) . . ?
O1 C1 C4 101.88(15) . . ?
C3 C1 C4 111.14(19) . . ?
O1 C1 C2 110.15(17) . . ?
C3 C1 C2 113.0(2) . . ?
C4 C1 C2 110.1(2) . . ?
O2 C5 O1 125.9(2) . . ?
O2 C5 N 121.6(2) . . ?
O1 C5 N 112.55(17) . . ?
C11 C12 C13 124.6(4) . . ?
C12 C13 C14 115.05(18) . . ?
O3 C14 N 112.41(17) . . ?
O3 C14 C15 108.34(17) . . ?
N C14 C15 102.52(15) . . ?
O3 C14 C13 111.12(16) . . ?
N C14 C13 111.04(17) . . ?
C15 C14 C13 111.09(17) . . ?
C22 C15 C16 134.94(19) . . ?
C22 C15 C14 117.38(17) . . ?
C16 C15 C14 107.57(16) . . ?
C21 C16 C17 120.52(18) . . ?
C21 C16 C15 131.02(19) . . ?
C17 C16 C15 108.40(16) . . ?
C18 C17 N 129.12(18) . . ?
C18 C17 C16 120.64(17) . . ?
N C17 C16 110.23(16) . . ?
C19 C18 C17 118.22(19) . . ?
C20 C19 C18 120.29(19) . . ?
C21 C20 C19 122.90(18) . . ?
C21 C20 Cl 118.71(16) . . ?
C19 C20 Cl 118.39(15) . . ?
C20 C21 C16 117.43(18) . . ?
C15 C22 C23 128.92(18) . . ?
O4 C23 O5 123.24(19) . . ?
O4 C23 C22 127.92(19) . . ?
O5 C23 C22 108.80(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
C5 O1 C1 C3 64.2(3) . . . . ?
C5 O1 C1 C4 -177.85(19) . . . . ?
C5 O1 C1 C2 -61.0(3) . . . . ?
C1 O1 C5 O2 -0.4(4) . . . . ?
C1 O1 C5 N 179.29(18) . . . . ?
C17 N C5 O2 -177.7(2) . . . . ?
C14 N C5 O2 3.2(3) . . . . ?
C17 N C5 O1 2.5(3) . . . . ?
C14 N C5 O1 -176.53(18) . . . . ?
C11 C12 C13 C14 -119.8(3) . . . . ?
C5 N C14 O3 -58.3(2) . . . . ?
C17 N C14 O3 122.41(18) . . . . ?
C5 N C14 C15 -174.46(18) . . . . ?
C17 N C14 C15 6.3(2) . . . . ?
C5 N C14 C13 66.8(2) . . . . ?
C17 N C14 C13 -112.41(18) . . . . ?
C12 C13 C14 O3 -178.5(2) . . . . ?
C12 C13 C14 N 55.6(2) . . . . ?
C12 C13 C14 C15 -57.8(2) . . . . ?
O3 C14 C15 C22 50.5(2) . . . . ?
N C14 C15 C22 169.50(18) . . . . ?
C13 C14 C15 C22 -71.8(2) . . . . ?
O3 C14 C15 C16 -126.35(17) . . . . ?
N C14 C15 C16 -7.3(2) . . . . ?
C13 C14 C15 C16 111.34(18) . . . . ?
C22 C15 C16 C21 7.3(4) . . . . ?
C14 C15 C16 C21 -176.70(19) . . . . ?
C22 C15 C16 C17 -170.0(2) . . . . ?
C14 C15 C16 C17 6.1(2) . . . . ?
C5 N C17 C18 -0.8(3) . . . . ?
C14 N C17 C18 178.27(19) . . . . ?
C5 N C17 C16 178.0(2) . . . . ?
C14 N C17 C16 -2.9(2) . . . . ?
C21 C16 C17 C18 -0.7(3) . . . . ?
C15 C16 C17 C18 176.84(17) . . . . ?
C21 C16 C17 N -179.67(17) . . . . ?
C15 C16 C17 N -2.1(2) . . . . ?
N C17 C18 C19 179.16(19) . . . . ?
C16 C17 C18 C19 0.4(3) . . . . ?
C17 C18 C19 C20 -0.2(3) . . . . ?
C18 C19 C20 C21 0.3(3) . . . . ?
C18 C19 C20 Cl 179.61(15) . . . . ?
C19 C20 C21 C16 -0.6(3) . . . . ?
Cl C20 C21 C16 -179.87(14) . . . . ?
C17 C16 C21 C20 0.8(3) . . . . ?
C15 C16 C21 C20 -176.18(19) . . . . ?
C16 C15 C22 C23 -4.2(4) . . . . ?
C14 C15 C22 C23 -179.9(2) . . . . ?
C24 O5 C23 O4 0.4(3) . . . . ?
C24 O5 C23 C22 178.20(19) . . . . ?
C15 C22 C23 O4 -18.8(4) . . . . ?
C15 C22 C23 O5 163.5(2) . . . . ?

_refine_diff_density_max         0.156
_refine_diff_density_min         -0.137
_refine_diff_density_rms         0.032



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Octane'
####################################################################### 
# 
# 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_ljw034
_database_code_depnum_ccdc_archive 'CCDC 2408882'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2024-12-10 deposited with the CCDC.	2025-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C21 H21 N O2), 0.5(C H2 Cl2)'
_chemical_formula_sum            'C42.50 H43 Cl N2 O4'
_chemical_formula_weight         681.24

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.95090(10)
_cell_length_b                   17.6588(4)
_cell_length_c                   17.8803(4)
_cell_angle_alpha                71.0080(10)
_cell_angle_beta                 86.6690(10)
_cell_angle_gamma                88.8200(10)
_cell_volume                     1773.68(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9876
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      68.24

_exptl_crystal_description       flake
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_F_000             722
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.314
_shelx_estimated_absorpt_T_min   0.560
_shelx_estimated_absorpt_T_max   0.869
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7105
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22977
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.646
_diffrn_reflns_theta_max         68.295
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6472
_reflns_number_gt                5706
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX5'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0662P)²+0.3650P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6472
_refine_ls_number_parameters     565
_refine_ls_number_restraints     179
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1252
_refine_ls_wR_factor_gt          0.1192
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
O1A O 0.22269(18) 0.52678(6) 0.57894(6) 0.0363(2) Uani 1 1 d . . . . .
H2OA H -0.234(4) 0.5912(10) 0.3945(13) 0.048(5) Uiso 1 1 d D . . . .
O2A O -0.21786(17) 0.64177(6) 0.38371(6) 0.0348(2) Uani 1 1 d D . . . .
N1A N 0.01455(18) 0.62335(7) 0.49156(6) 0.0282(2) Uani 1 1 d . . . . .
C1A C 0.1764(2) 0.56658(8) 0.51084(8) 0.0289(3) Uani 1 1 d . . . . .
C2A C 0.2831(2) 0.56147(8) 0.43559(9) 0.0318(3) Uani 1 1 d . . . . .
H2A H 0.404364 0.527108 0.431052 0.038 Uiso 1 1 calc R U . . .
C3A C 0.1814(2) 0.61269(9) 0.37582(8) 0.0325(3) Uani 1 1 d . . . . .
H3A H 0.220188 0.620363 0.321568 0.039 Uiso 1 1 calc R U . . .
C4A C -0.0044(2) 0.65745(8) 0.40495(7) 0.0287(3) Uani 1 1 d . . . . .
C5A C 0.0255(2) 0.74896(8) 0.37514(8) 0.0304(3) Uani 1 1 d . . . . .
H5A H -0.095977 0.772087 0.402232 0.037 Uiso 1 1 calc R U . . .
C6A C 0.2481(3) 0.77342(9) 0.39637(9) 0.0365(3) Uani 1 1 d . . . . .
H6A H 0.301016 0.745201 0.447090 0.044 Uiso 1 1 calc R U . . .
C7A C 0.3736(3) 0.83206(10) 0.34818(10) 0.0423(3) Uani 1 1 d . . . . .
H7A H 0.514151 0.842268 0.365595 0.051 Uiso 1 1 calc R U . . .
C8A C 0.3077(3) 0.88335(11) 0.26784(10) 0.0473(4) Uani 1 1 d . . . . .
H8AA H 0.404853 0.870220 0.226885 0.057 Uiso 1 1 calc R U . . .
H8AB H 0.332238 0.940324 0.261939 0.057 Uiso 1 1 calc R U . . .
C9A C 0.0617(3) 0.87122(10) 0.25476(9) 0.0430(4) Uani 1 1 d . . . . .
H9AA H -0.035597 0.901515 0.281872 0.052 Uiso 1 1 calc R U . . .
H9AB H 0.036600 0.892742 0.197406 0.052 Uiso 1 1 calc R U . . .
C10A C -0.0038(3) 0.78381(9) 0.28578(8) 0.0384(3) Uani 1 1 d . . . . .
H10A H 0.091065 0.753500 0.258004 0.046 Uiso 1 1 calc R U . . .
H10B H -0.162748 0.778178 0.274883 0.046 Uiso 1 1 calc R U . . .
C11A C -0.1477(2) 0.63874(9) 0.54899(8) 0.0327(3) Uani 1 1 d . . . . .
H11A H -0.160847 0.590178 0.596306 0.039 Uiso 1 1 calc R U . . .
H11B H -0.296845 0.648895 0.525731 0.039 Uiso 1 1 calc R U . . .
C12A C -0.0875(2) 0.70882(9) 0.57465(8) 0.0322(3) Uani 1 1 d . . . . .
C13A C 0.1136(3) 0.70600(10) 0.61447(9) 0.0396(3) Uani 1 1 d . . . . .
H13A H 0.206854 0.659770 0.625411 0.048 Uiso 1 1 calc R U . . .
C14A C 0.1743(3) 0.76896(12) 0.63714(10) 0.0464(4) Uani 1 1 d . . . . .
H14A H 0.309918 0.766067 0.663503 0.056 Uiso 1 1 calc R U . . .
C15A C 0.0386(3) 0.83867(11) 0.62206(10) 0.0453(4) Uani 1 1 d . . . . .
C16A C 0.0977(4) 0.90563(14) 0.64398(13) 0.0626(5) Uani 1 1 d . . . . .
H16A H 0.233029 0.904677 0.669966 0.075 Uiso 1 1 calc R U . . .
C17A C -0.0392(5) 0.97172(15) 0.62793(16) 0.0760(7) Uani 1 1 d . . . . .
H17A H 0.002841 1.016449 0.642417 0.091 Uiso 1 1 calc R U . . .
C18A C -0.2390(5) 0.97394(14) 0.59066(16) 0.0772(7) Uani 1 1 d . . . . .
H18A H -0.333050 1.019911 0.580454 0.093 Uiso 1 1 calc R U . . .
C19A C -0.3010(4) 0.91068(13) 0.56863(13) 0.0610(5) Uani 1 1 d . . . . .
H19A H -0.437807 0.913103 0.543076 0.073 Uiso 1 1 calc R U . . .
C20A C -0.1641(3) 0.84153(10) 0.58339(9) 0.0425(4) Uani 1 1 d . . . . .
C21A C -0.2218(3) 0.77506(10) 0.56049(9) 0.0368(3) Uani 1 1 d . . . . .
H21A H -0.357618 0.776661 0.534584 0.044 Uiso 1 1 calc R U . . .
O1B O 0.31055(17) 0.06167(6) 0.92164(6) 0.0347(2) Uani 1 1 d . . . . .
O2B O 0.63882(18) 0.07896(7) 1.12765(6) 0.0368(2) Uani 1 1 d D . . . .
H2OB H 0.649(4) 0.0326(10) 1.1219(13) 0.046(5) Uiso 1 1 d D . . . .
N1B N 0.47633(19) 0.11973(7) 1.00250(7) 0.0283(2) Uani 1 1 d . . . . .
C1B C 0.3207(2) 0.07433(8) 0.98538(8) 0.0287(3) Uani 1 1 d . . . . .
C2B C 0.1662(2) 0.04423(8) 1.05695(9) 0.0319(3) Uani 1 1 d . . . . .
H2B H 0.036870 0.012068 1.061501 0.038 Uiso 1 1 calc R U . . .
C3B C 0.2380(2) 0.06941(8) 1.11311(8) 0.0325(3) Uani 1 1 d . . . . .
H3B H 0.164834 0.058698 1.164127 0.039 Uiso 1 1 calc R U . . .
C4B C 0.4519(2) 0.11756(8) 1.08574(8) 0.0299(3) Uani 1 1 d . . . . .
C5B C 0.4346(3) 0.20188(9) 1.09333(8) 0.0346(3) Uani 1 1 d . . . . .
H5B H 0.574373 0.231842 1.067423 0.042 Uiso 1 1 calc R U . . .
C6B C 0.4215(3) 0.19775(11) 1.18076(10) 0.0483(4) Uani 1 1 d . . . . .
H6BA H 0.319965 0.153528 1.211667 0.058 Uiso 1 1 calc R U . . .
H6BB H 0.572918 0.185907 1.202002 0.058 Uiso 1 1 calc R U . . .
C7B C 0.3363(5) 0.27510(15) 1.19079(13) 0.0695(6) Uani 1 1 d . . . . .
H7BA H 0.329387 0.269720 1.247743 0.083 Uiso 1 1 calc R U . . .
H7BB H 0.443453 0.318603 1.162842 0.083 Uiso 1 1 calc R U . . .
C8B C 0.1078(6) 0.2973(2) 1.15917(16) 0.0873(9) Uani 1 1 d . . . . .
H8BA H -0.006825 0.263749 1.197290 0.105 Uiso 1 1 calc R U . . .
H8BB H 0.076132 0.353900 1.154293 0.105 Uiso 1 1 calc R U . . .
C9B C 0.0882(4) 0.28655(13) 1.08051(12) 0.0548(5) Uani 1 1 d . . . . .
H9BA H -0.037475 0.309638 1.050641 0.066 Uiso 1 1 calc R U . . .
C10B C 0.2367(3) 0.24660(9) 1.05045(9) 0.0380(3) Uani 1 1 d . . . . .
H10C H 0.217813 0.245922 0.998278 0.046 Uiso 1 1 calc R U . . .
C11B C 0.6672(2) 0.15612(8) 0.94876(8) 0.0311(3) Uani 1 1 d D . . . .
H11C H 0.702689 0.123648 0.913693 0.037 Uiso 0.57(3) 1 calc R U P A 1
H11D H 0.799632 0.153826 0.980484 0.037 Uiso 0.57(3) 1 calc R U P A 1
H11E H 0.712023 0.122281 0.915790 0.037 Uiso 0.43(3) 1 calc R U P A 2
H11F H 0.796792 0.159635 0.979773 0.037 Uiso 0.43(3) 1 calc R U P A 2
C12X C 0.632(2) 0.2428(5) 0.8972(8) 0.0223(19) Uani 0.57(3) 1 d D . P A 1
C13X C 0.7726(18) 0.3048(5) 0.8895(7) 0.0253(18) Uani 0.57(3) 1 d D . P A 1
H13X H 0.907901 0.296084 0.916844 0.030 Uiso 0.57(3) 1 calc R U P A 1
C14X C 0.715(2) 0.3835(5) 0.8399(9) 0.0301(19) Uani 0.57(3) 1 d D . P A 1
C15X C 0.8698(19) 0.4480(6) 0.8259(8) 0.0353(17) Uani 0.57(3) 1 d D . P A 1
H15X H 1.009939 0.438718 0.850268 0.042 Uiso 0.57(3) 1 calc R U P A 1
C16B C 0.8169(19) 0.5231(5) 0.7774(7) 0.0377(16) Uani 0.57(3) 1 d D . P A 1
H16B H 0.919154 0.566096 0.768788 0.045 Uiso 0.57(3) 1 calc R U P A 1
C17X C 0.610(2) 0.5366(6) 0.7402(7) 0.0354(16) Uani 0.57(3) 1 d D . P A 1
H17X H 0.570907 0.589203 0.708426 0.043 Uiso 0.57(3) 1 calc R U P A 1
C18X C 0.465(2) 0.4752(6) 0.7492(8) 0.0312(16) Uani 0.57(3) 1 d D . P A 1
H18X H 0.328527 0.485217 0.722473 0.037 Uiso 0.57(3) 1 calc R U P A 1
C19X C 0.515(2) 0.3961(6) 0.7982(9) 0.0262(16) Uani 0.57(3) 1 d D . P A 1
C20X C 0.374(2) 0.3299(7) 0.8070(10) 0.030(2) Uani 0.57(3) 1 d D . P A 1
H20X H 0.237272 0.337487 0.780568 0.036 Uiso 0.57(3) 1 calc R U P A 1
C21X C 0.435(2) 0.2552(7) 0.8536(9) 0.028(2) Uani 0.57(3) 1 d D . P A 1
H21X H 0.343070 0.210686 0.856992 0.034 Uiso 0.57(3) 1 calc R U P A 1
C12Y C 0.606(3) 0.2389(7) 0.8960(12) 0.032(3) Uani 0.43(3) 1 d D . P A 2
C13Y C 0.756(3) 0.2966(9) 0.8926(10) 0.037(3) Uani 0.43(3) 1 d D . P A 2
H13Y H 0.882640 0.281509 0.924542 0.044(12) Uiso 0.43(3) 1 calc R . P A 2
C14Y C 0.739(3) 0.3783(8) 0.8445(12) 0.033(3) Uani 0.43(3) 1 d D . P A 2
C15Y C 0.889(3) 0.4408(9) 0.8420(12) 0.044(3) Uani 0.43(3) 1 d D . P A 2
H15Y H 1.014907 0.428962 0.874153 0.041(12) Uiso 0.43(3) 1 calc R . P A 2
C16Y C 0.855(3) 0.5170(9) 0.7943(11) 0.049(3) Uani 0.43(3) 1 d D . P A 2
H16Y H 0.964369 0.556741 0.790627 0.053(14) Uiso 0.43(3) 1 calc R . P A 2
C17Y C 0.663(3) 0.5385(8) 0.7504(10) 0.042(3) Uani 0.43(3) 1 d D . P A 2
H17Y H 0.641618 0.592437 0.717887 0.041(12) Uiso 0.43(3) 1 calc R . P A 2
C18Y C 0.506(3) 0.4823(9) 0.7544(12) 0.040(3) Uani 0.43(3) 1 d D . P A 2
H18Y H 0.374240 0.496773 0.725441 0.060(18) Uiso 0.43(3) 1 calc R . P A 2
C19Y C 0.541(3) 0.4011(9) 0.8023(14) 0.036(3) Uani 0.43(3) 1 d D . P A 2
C20Y C 0.389(3) 0.3400(9) 0.8038(13) 0.036(3) Uani 0.43(3) 1 d D . P A 2
H20Y H 0.264586 0.353647 0.771154 0.044 Uiso 0.43(3) 1 calc R U P A 2
C21Y C 0.415(3) 0.2623(10) 0.8502(14) 0.034(3) Uani 0.43(3) 1 d D . P A 2
H21Y H 0.303875 0.223814 0.851750 0.032(10) Uiso 0.43(3) 1 calc R . P A 2
Cl1S Cl 0.6759(6) 0.4823(3) 1.0523(3) 0.1286(12) Uani 0.5 1 d D . P B -1
Cl2S Cl 0.2789(8) 0.5307(3) 0.9668(3) 0.1514(19) Uani 0.5 1 d D . P B -1
C1S C 0.5065(18) 0.5293(5) 1.0127(7) 0.137(3) Uani 0.5 1 d D . P B -1
H1SA H 0.595065 0.571574 0.972089 0.164 Uiso 0.5 1 calc R U P B -1
H1SB H 0.452078 0.555074 1.051939 0.164 Uiso 0.5 1 calc R U P B -1


_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
O1A C1A 1.2355(18) . ?
O2A C4A 1.4046(17) . ?
N1A C1A 1.3511(18) . ?
N1A C11A 1.4548(18) . ?
N1A C4A 1.4780(17) . ?
C1A C2A 1.483(2) . ?
C2A C3A 1.323(2) . ?
C3A C4A 1.5111(19) . ?
C4A C5A 1.5386(19) . ?
C5A C6A 1.508(2) . ?
C5A C10A 1.5330(18) . ?
C6A C7A 1.322(2) . ?
C7A C8A 1.497(2) . ?
C8A C9A 1.526(3) . ?
C9A C10A 1.511(2) . ?
C11A C12A 1.509(2) . ?
C12A C21A 1.365(2) . ?
C12A C13A 1.420(2) . ?
C13A C14A 1.363(3) . ?
C14A C15A 1.417(3) . ?
C15A C20A 1.417(3) . ?
C15A C16A 1.418(3) . ?
C16A C17A 1.370(4) . ?
C17A C18A 1.390(4) . ?
C18A C19A 1.364(4) . ?
C19A C20A 1.414(3) . ?
C20A C21A 1.417(2) . ?
O1B C1B 1.2356(18) . ?
O2B C4B 1.4130(17) . ?
N1B C1B 1.3481(18) . ?
N1B C11B 1.4587(18) . ?
N1B C4B 1.4750(18) . ?
C1B C2B 1.485(2) . ?
C2B C3B 1.318(2) . ?
C3B C4B 1.511(2) . ?
C4B C5B 1.539(2) . ?
C5B C10B 1.507(2) . ?
C5B C6B 1.539(2) . ?
C6B C7B 1.508(3) . ?
C7B C8B 1.498(4) . ?
C8B C9B 1.490(3) . ?
C9B C10B 1.317(3) . ?
C11B C12Y 1.511(11) . ?
C11B C12X 1.525(6) . ?
C12X C13X 1.358(8) . ?
C12X C21X 1.421(8) . ?
C13X C14X 1.432(8) . ?
C14X C19X 1.414(8) . ?
C14X C15X 1.427(7) . ?
C15X C16B 1.370(8) . ?
C16B C17X 1.414(7) . ?
C17X C18X 1.361(8) . ?
C18X C19X 1.423(7) . ?
C19X C20X 1.415(8) . ?
C20X C21X 1.366(8) . ?
C12Y C13Y 1.356(11) . ?
C12Y C21Y 1.414(11) . ?
C13Y C14Y 1.425(11) . ?
C14Y C19Y 1.412(11) . ?
C14Y C15Y 1.423(11) . ?
C15Y C16Y 1.357(11) . ?
C16Y C17Y 1.402(10) . ?
C17Y C18Y 1.358(11) . ?
C18Y C19Y 1.429(11) . ?
C19Y C20Y 1.415(11) . ?
C20Y C21Y 1.363(11) . ?
Cl1S C1S 1.369(7) . ?
Cl2S C1S 1.620(9) . ?

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
C1A N1A C11A 123.67(11) . . ?
C1A N1A C4A 112.00(11) . . ?
C11A N1A C4A 123.46(11) . . ?
O1A C1A N1A 125.42(13) . . ?
O1A C1A C2A 127.46(13) . . ?
N1A C1A C2A 107.12(11) . . ?
C3A C2A C1A 108.67(12) . . ?
C2A C3A C4A 111.30(12) . . ?
O2A C4A N1A 110.64(11) . . ?
O2A C4A C3A 112.58(11) . . ?
N1A C4A C3A 100.87(10) . . ?
O2A C4A C5A 106.97(11) . . ?
N1A C4A C5A 111.82(11) . . ?
C3A C4A C5A 113.98(11) . . ?
C6A C5A C10A 111.10(12) . . ?
C6A C5A C4A 111.89(11) . . ?
C10A C5A C4A 111.21(12) . . ?
C7A C6A C5A 123.51(13) . . ?
C6A C7A C8A 124.02(15) . . ?
C7A C8A C9A 111.82(13) . . ?
C10A C9A C8A 111.81(14) . . ?
C9A C10A C5A 110.81(13) . . ?
N1A C11A C12A 113.88(11) . . ?
C21A C12A C13A 119.05(15) . . ?
C21A C12A C11A 121.61(13) . . ?
C13A C12A C11A 119.35(13) . . ?
C14A C13A C12A 120.66(15) . . ?
C13A C14A C15A 121.11(15) . . ?
C20A C15A C14A 118.61(16) . . ?
C20A C15A C16A 118.74(18) . . ?
C14A C15A C16A 122.65(18) . . ?
C17A C16A C15A 120.4(2) . . ?
C16A C17A C18A 120.7(2) . . ?
C19A C18A C17A 120.5(2) . . ?
C18A C19A C20A 120.8(2) . . ?
C19A C20A C15A 118.89(17) . . ?
C19A C20A C21A 122.33(17) . . ?
C15A C20A C21A 118.78(15) . . ?
C12A C21A C20A 121.78(14) . . ?
C1B N1B C11B 123.52(12) . . ?
C1B N1B C4B 112.13(11) . . ?
C11B N1B C4B 123.68(11) . . ?
O1B C1B N1B 125.67(13) . . ?
O1B C1B C2B 127.56(12) . . ?
N1B C1B C2B 106.77(12) . . ?
C3B C2B C1B 108.86(12) . . ?
C2B C3B C4B 111.15(12) . . ?
O2B C4B N1B 110.54(11) . . ?
O2B C4B C3B 112.32(11) . . ?
N1B C4B C3B 100.80(11) . . ?
O2B C4B C5B 107.51(11) . . ?
N1B C4B C5B 112.39(11) . . ?
C3B C4B C5B 113.28(12) . . ?
C10B C5B C6B 111.43(14) . . ?
C10B C5B C4B 110.53(12) . . ?
C6B C5B C4B 111.13(12) . . ?
C7B C6B C5B 111.82(15) . . ?
C8B C7B C6B 112.23(19) . . ?
C9B C8B C7B 112.5(2) . . ?
C10B C9B C8B 123.12(18) . . ?
C9B C10B C5B 124.34(15) . . ?
N1B C11B C12Y 110.2(9) . . ?
N1B C11B C12X 115.1(6) . . ?
C13X C12X C21X 120.3(7) . . ?
C13X C12X C11B 125.7(7) . . ?
C21X C12X C11B 114.0(8) . . ?
C12X C13X C14X 119.4(7) . . ?
C19X C14X C15X 119.6(7) . . ?
C19X C14X C13X 120.1(7) . . ?
C15X C14X C13X 120.0(8) . . ?
C16B C15X C14X 120.2(7) . . ?
C15X C16B C17X 119.9(7) . . ?
C18X C17X C16B 120.9(7) . . ?
C17X C18X C19X 120.8(7) . . ?
C14X C19X C20X 118.9(7) . . ?
C14X C19X C18X 118.3(7) . . ?
C20X C19X C18X 122.7(7) . . ?
C21X C20X C19X 119.8(8) . . ?
C20X C21X C12X 121.3(9) . . ?
C13Y C12Y C21Y 117.4(10) . . ?
C13Y C12Y C11B 114.4(11) . . ?
C21Y C12Y C11B 128.1(12) . . ?
C12Y C13Y C14Y 124.4(11) . . ?
C19Y C14Y C15Y 116.7(10) . . ?
C19Y C14Y C13Y 117.1(11) . . ?
C15Y C14Y C13Y 125.7(11) . . ?
C16Y C15Y C14Y 121.0(11) . . ?
C15Y C16Y C17Y 121.5(11) . . ?
C18Y C17Y C16Y 119.9(10) . . ?
C17Y C18Y C19Y 119.6(11) . . ?
C14Y C19Y C20Y 117.7(10) . . ?
C14Y C19Y C18Y 120.9(10) . . ?
C20Y C19Y C18Y 121.1(11) . . ?
C21Y C20Y C19Y 122.7(12) . . ?
C20Y C21Y C12Y 120.2(12) . . ?
Cl1S C1S Cl2S 145.1(7) . . ?

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
C11A N1A C1A O1A -7.9(2) . . . . ?
C4A N1A C1A O1A -177.60(13) . . . . ?
C11A N1A C1A C2A 171.65(12) . . . . ?
C4A N1A C1A C2A 1.95(15) . . . . ?
O1A C1A C2A C3A 178.37(14) . . . . ?
N1A C1A C2A C3A -1.17(16) . . . . ?
C1A C2A C3A C4A -0.05(16) . . . . ?
C1A N1A C4A O2A 117.46(12) . . . . ?
C11A N1A C4A O2A -52.26(17) . . . . ?
C1A N1A C4A C3A -1.89(14) . . . . ?
C11A N1A C4A C3A -171.61(12) . . . . ?
C1A N1A C4A C5A -123.41(12) . . . . ?
C11A N1A C4A C5A 66.87(16) . . . . ?
C2A C3A C4A O2A -116.83(13) . . . . ?
C2A C3A C4A N1A 1.11(15) . . . . ?
C2A C3A C4A C5A 121.10(13) . . . . ?
O2A C4A C5A C6A 178.62(11) . . . . ?
N1A C4A C5A C6A 57.35(15) . . . . ?
C3A C4A C5A C6A -56.27(15) . . . . ?
O2A C4A C5A C10A -56.49(15) . . . . ?
N1A C4A C5A C10A -177.76(11) . . . . ?
C3A C4A C5A C10A 68.62(15) . . . . ?
C10A C5A C6A C7A 15.3(2) . . . . ?
C4A C5A C6A C7A 140.27(16) . . . . ?
C5A C6A C7A C8A 2.2(3) . . . . ?
C6A C7A C8A C9A 11.2(3) . . . . ?
C7A C8A C9A C10A -42.2(2) . . . . ?
C8A C9A C10A C5A 60.77(18) . . . . ?
C6A C5A C10A C9A -45.69(18) . . . . ?
C4A C5A C10A C9A -171.02(13) . . . . ?
C1A N1A C11A C12A 98.92(15) . . . . ?
C4A N1A C11A C12A -92.55(15) . . . . ?
N1A C11A C12A C21A 117.57(14) . . . . ?
N1A C11A C12A C13A -62.39(17) . . . . ?
C21A C12A C13A C14A -1.1(2) . . . . ?
C11A C12A C13A C14A 178.87(14) . . . . ?
C12A C13A C14A C15A 0.3(3) . . . . ?
C13A C14A C15A C20A 0.6(3) . . . . ?
C13A C14A C15A C16A -179.27(18) . . . . ?
C20A C15A C16A C17A 0.0(3) . . . . ?
C14A C15A C16A C17A 179.9(2) . . . . ?
C15A C16A C17A C18A 0.6(4) . . . . ?
C16A C17A C18A C19A -0.7(4) . . . . ?
C17A C18A C19A C20A 0.2(4) . . . . ?
C18A C19A C20A C15A 0.4(3) . . . . ?
C18A C19A C20A C21A -179.2(2) . . . . ?
C14A C15A C20A C19A 179.59(17) . . . . ?
C16A C15A C20A C19A -0.5(3) . . . . ?
C14A C15A C20A C21A -0.7(2) . . . . ?
C16A C15A C20A C21A 179.16(17) . . . . ?
C13A C12A C21A C20A 1.0(2) . . . . ?
C11A C12A C21A C20A -178.99(14) . . . . ?
C19A C20A C21A C12A 179.60(17) . . . . ?
C15A C20A C21A C12A -0.1(2) . . . . ?
C11B N1B C1B O1B -4.6(2) . . . . ?
C4B N1B C1B O1B -175.52(12) . . . . ?
C11B N1B C1B C2B 175.98(11) . . . . ?
C4B N1B C1B C2B 5.11(14) . . . . ?
O1B C1B C2B C3B 178.36(13) . . . . ?
N1B C1B C2B C3B -2.28(15) . . . . ?
C1B C2B C3B C4B -1.36(16) . . . . ?
C1B N1B C4B O2B 113.33(12) . . . . ?
C11B N1B C4B O2B -57.52(16) . . . . ?
C1B N1B C4B C3B -5.63(14) . . . . ?
C11B N1B C4B C3B -176.48(11) . . . . ?
C1B N1B C4B C5B -126.54(12) . . . . ?
C11B N1B C4B C5B 62.61(16) . . . . ?
C2B C3B C4B O2B -113.58(13) . . . . ?
C2B C3B C4B N1B 4.09(15) . . . . ?
C2B C3B C4B C5B 124.37(13) . . . . ?
O2B C4B C5B C10B -179.50(12) . . . . ?
N1B C4B C5B C10B 58.64(16) . . . . ?
C3B C4B C5B C10B -54.80(16) . . . . ?
O2B C4B C5B C6B -55.24(16) . . . . ?
N1B C4B C5B C6B -177.10(12) . . . . ?
C3B C4B C5B C6B 69.46(16) . . . . ?
C10B C5B C6B C7B -39.2(2) . . . . ?
C4B C5B C6B C7B -162.99(17) . . . . ?
C5B C6B C7B C8B 58.4(3) . . . . ?
C6B C7B C8B C9B -44.4(3) . . . . ?
C7B C8B C9B C10B 13.4(4) . . . . ?
C8B C9B C10B C5B 4.6(4) . . . . ?
C6B C5B C10B C9B 8.8(2) . . . . ?
C4B C5B C10B C9B 132.86(19) . . . . ?
C1B N1B C11B C12Y 90.7(9) . . . . ?
C4B N1B C11B C12Y -99.5(9) . . . . ?
C1B N1B C11B C12X 95.7(6) . . . . ?
C4B N1B C11B C12X -94.5(6) . . . . ?
N1B C11B C12X C13X 128.4(13) . . . . ?
N1B C11B C12X C21X -53.1(14) . . . . ?
C21X C12X C13X C14X 3(2) . . . . ?
C11B C12X C13X C14X -178.8(14) . . . . ?
C12X C13X C14X C19X -1(2) . . . . ?
C12X C13X C14X C15X -174.7(15) . . . . ?
C19X C14X C15X C16B 5(2) . . . . ?
C13X C14X C15X C16B 178.9(13) . . . . ?
C14X C15X C16B C17X -1.0(18) . . . . ?
C15X C16B C17X C18X -2.7(16) . . . . ?
C16B C17X C18X C19X 1.8(19) . . . . ?
C15X C14X C19X C20X 174.1(16) . . . . ?
C13X C14X C19X C20X 1(2) . . . . ?
C15X C14X C19X C18X -6(2) . . . . ?
C13X C14X C19X C18X -179.7(16) . . . . ?
C17X C18X C19X C14X 3(2) . . . . ?
C17X C18X C19X C20X -177.6(14) . . . . ?
C14X C19X C20X C21X -2(2) . . . . ?
C18X C19X C20X C21X 178.6(18) . . . . ?
C19X C20X C21X C12X 3(3) . . . . ?
C13X C12X C21X C20X -4(2) . . . . ?
C11B C12X C21X C20X 177.4(15) . . . . ?
N1B C11B C12Y C13Y 130.6(16) . . . . ?
N1B C11B C12Y C21Y -50(3) . . . . ?
C21Y C12Y C13Y C14Y -2(3) . . . . ?
C11B C12Y C13Y C14Y 177.4(19) . . . . ?
C12Y C13Y C14Y C19Y 5(3) . . . . ?
C12Y C13Y C14Y C15Y 177(2) . . . . ?
C19Y C14Y C15Y C16Y -7(3) . . . . ?
C13Y C14Y C15Y C16Y -179(2) . . . . ?
C14Y C15Y C16Y C17Y 5(3) . . . . ?
C15Y C16Y C17Y C18Y -1(2) . . . . ?
C16Y C17Y C18Y C19Y -1(3) . . . . ?
C15Y C14Y C19Y C20Y 180(2) . . . . ?
C13Y C14Y C19Y C20Y -7(3) . . . . ?
C15Y C14Y C19Y C18Y 5(3) . . . . ?
C13Y C14Y C19Y C18Y 178(2) . . . . ?
C17Y C18Y C19Y C14Y -1(3) . . . . ?
C17Y C18Y C19Y C20Y -176(2) . . . . ?
C14Y C19Y C20Y C21Y 7(4) . . . . ?
C18Y C19Y C20Y C21Y -178(3) . . . . ?
C19Y C20Y C21Y C12Y -4(4) . . . . ?
C13Y C12Y C21Y C20Y 1(4) . . . . ?
C11B C12Y C21Y C20Y -178(2) . . . . ?

_refine_diff_density_max         0.306
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.046



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM, Hexane'
