# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 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_l147
_database_code_depnum_ccdc_archive 'CCDC 2425911'
loop_
_audit_author_name
_audit_author_address
'Christoph Janiak'
;University of Duesseldorf
Germany
;
_audit_update_record             
;
2025-02-21 deposited with the CCDC.	2025-06-03 downloaded from the CCDC.
;
_audit_creation_date             2025-02-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            (E)-2-(((2-benzoylphenyl)imino)methyl)phenol
_chemical_name_systematic        
;
(E)-(2-((2-hydroxybenzylidene)amino)phenyl)(phenyl)methanone
;
_chemical_formula_moiety         'C20 H15 N O2'
_chemical_formula_sum            'C20 H15 N O2'
_chemical_formula_weight         301.33
_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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.20490(10)
_cell_length_b                   8.29840(10)
_cell_length_c                   21.24140(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3032.70(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    61823
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      77.9790
_cell_measurement_theta_min      2.5730
_shelx_estimated_absorpt_T_max   0.876
_shelx_estimated_absorpt_T_min   0.618
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.195
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.90a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.78
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0112
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            87929
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.358
_diffrn_reflns_theta_min         4.163
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3094
_reflns_number_total             3221
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.151
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         3221
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      1.062
_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)+(0.0412P)²+0.7959P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0862
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.67289(4) 0.22912(9) 0.70574(4) 0.03338(18) Uani 1 1 d . . . . .
H1 H 0.6750(8) 0.2878(18) 0.6687(7) 0.050 Uiso 1 1 d . U . . .
O2 O 0.55333(5) 0.68069(9) 0.59245(4) 0.0432(2) Uani 1 1 d . . . . .
N1 N 0.72882(4) 0.40734(10) 0.61314(4) 0.02724(18) Uani 1 1 d . . . . .
C1 C 0.74511(6) 0.23524(12) 0.73066(4) 0.0273(2) Uani 1 1 d . . . . .
C2 C 0.75952(7) 0.15324(13) 0.78666(5) 0.0324(2) Uani 1 1 d . . . . .
H2 H 0.7192 0.0928 0.8061 0.040(3) Uani 1 1 calc R . . . .
C3 C 0.83243(7) 0.15966(13) 0.81402(5) 0.0341(2) Uani 1 1 d . . . . .
H3 H 0.8417 0.1038 0.8523 0.041(3) Uani 1 1 calc R . . . .
C4 C 0.89250(7) 0.24718(13) 0.78607(5) 0.0341(2) Uani 1 1 d . . . . .
H4 H 0.9423 0.2518 0.8053 0.044(4) Uani 1 1 calc R . . . .
C5 C 0.87867(6) 0.32691(13) 0.73016(5) 0.0313(2) Uani 1 1 d . . . . .
H5 H 0.9195 0.3861 0.7109 0.039(3) Uani 1 1 calc R . . . .
C6 C 0.80551(5) 0.32205(11) 0.70131(4) 0.0268(2) Uani 1 1 d . . . . .
C7 C 0.79450(6) 0.40567(12) 0.64214(5) 0.0273(2) Uani 1 1 d . . . . .
H7 H 0.8373 0.4613 0.6241 0.031(3) Uani 1 1 calc R . . . .
C8 C 0.72374(6) 0.48258(11) 0.55342(4) 0.0272(2) Uani 1 1 d . . . . .
C9 C 0.78648(6) 0.49030(13) 0.51167(5) 0.0315(2) Uani 1 1 d . . . . .
H9 H 0.8350 0.4442 0.5233 0.036(3) Uani 1 1 calc R . . . .
C10 C 0.77867(7) 0.56440(14) 0.45359(5) 0.0359(2) Uani 1 1 d . . . . .
H10 H 0.8218 0.5691 0.4257 0.050(4) Uani 1 1 calc R . . . .
C11 C 0.70822(7) 0.63185(14) 0.43589(5) 0.0368(2) Uani 1 1 d . . . . .
H11 H 0.7029 0.6822 0.3960 0.047(4) Uani 1 1 calc R . . . .
C12 C 0.64584(7) 0.62524(13) 0.47691(5) 0.0339(2) Uani 1 1 d . . . . .
H12 H 0.5978 0.6726 0.4650 0.042(3) Uani 1 1 calc R . . . .
C13 C 0.65238(6) 0.55036(11) 0.53532(5) 0.0282(2) Uani 1 1 d . . . . .
C14 C 0.58293(6) 0.55234(12) 0.57804(5) 0.0297(2) Uani 1 1 d . . . . .
C15 C 0.54836(5) 0.39665(12) 0.59907(5) 0.0287(2) Uani 1 1 d . . . . .
C16 C 0.55912(6) 0.25548(12) 0.56454(5) 0.0314(2) Uani 1 1 d . . . . .
H16 H 0.5923 0.2553 0.5288 0.039(3) Uani 1 1 calc R . . . .
C17 C 0.52113(6) 0.11498(14) 0.58259(6) 0.0389(3) Uani 1 1 d . . . . .
H17 H 0.5278 0.0189 0.5589 0.050(4) Uani 1 1 calc R . . . .
C18 C 0.47344(6) 0.11532(16) 0.63531(6) 0.0438(3) Uani 1 1 d . . . . .
H18 H 0.4473 0.0193 0.6474 0.054(4) Uani 1 1 calc R . . . .
C19 C 0.46354(7) 0.25455(17) 0.67049(6) 0.0440(3) Uani 1 1 d . . . . .
H19 H 0.4315 0.2536 0.7069 0.054(4) Uani 1 1 calc R . . . .
C20 C 0.50066(6) 0.39487(15) 0.65226(5) 0.0369(2) Uani 1 1 d . . . . .
H20 H 0.4937 0.4907 0.6761 0.047(4) Uani 1 1 calc R . . . .


_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 H1 0.925(15) . ?
O1 C1 1.3516(12) . ?
O2 C14 1.2195(12) . ?
N1 C7 1.2871(13) . ?
N1 C8 1.4166(12) . ?
C1 C2 1.3926(14) . ?
C1 C6 1.4097(14) . ?
C2 H2 0.9500 . ?
C2 C3 1.3835(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.3958(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.3800(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.4006(14) . ?
C6 C7 1.4480(14) . ?
C7 H7 0.9500 . ?
C8 C9 1.3985(14) . ?
C8 C13 1.4040(14) . ?
C9 H9 0.9500 . ?
C9 C10 1.3852(15) . ?
C10 H10 0.9500 . ?
C10 C11 1.3869(17) . ?
C11 H11 0.9500 . ?
C11 C12 1.3835(16) . ?
C12 H12 0.9500 . ?
C12 C13 1.3922(14) . ?
C13 C14 1.5005(14) . ?
C14 C15 1.4908(14) . ?
C15 C16 1.3944(15) . ?
C15 C20 1.3965(15) . ?
C16 H16 0.9500 . ?
C16 C17 1.3905(15) . ?
C17 H17 0.9500 . ?
C17 C18 1.3885(18) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.3834(18) . ?
C20 H20 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
C1 O1 H1 106.0(9) . . ?
C7 N1 C8 119.18(8) . . ?
O1 C1 C2 118.67(9) . . ?
O1 C1 C6 121.57(9) . . ?
C2 C1 C6 119.76(9) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.09(10) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.84(10) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.20(10) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.18(10) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C7 122.17(9) . . ?
C5 C6 C1 118.92(9) . . ?
C5 C6 C7 118.92(9) . . ?
N1 C7 C6 122.37(9) . . ?
N1 C7 H7 118.8 . . ?
C6 C7 H7 118.8 . . ?
C9 C8 N1 122.70(9) . . ?
C9 C8 C13 118.89(9) . . ?
C13 C8 N1 118.40(8) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.67(10) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.36(11) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.42(10) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 121.08(10) . . ?
C13 C12 H12 119.5 . . ?
C8 C13 C14 122.36(9) . . ?
C12 C13 C8 119.57(9) . . ?
C12 C13 C14 118.01(9) . . ?
O2 C14 C13 119.59(9) . . ?
O2 C14 C15 121.01(9) . . ?
C15 C14 C13 119.30(8) . . ?
C16 C15 C14 121.17(9) . . ?
C16 C15 C20 119.64(10) . . ?
C20 C15 C14 119.08(9) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.81(11) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.90(12) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.60(12) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.60(12) . . ?
C20 C19 H19 120.2 . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.44(11) . . ?
C19 C20 H20 119.8 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 N1 0.925(15) 1.799(15) 2.6425(11) 150.3(13) .

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
O1 C1 C2 C3 -178.76(9) . . . . ?
O1 C1 C6 C5 178.56(9) . . . . ?
O1 C1 C6 C7 -1.76(14) . . . . ?
O2 C14 C15 C16 153.17(10) . . . . ?
O2 C14 C15 C20 -23.01(14) . . . . ?
N1 C8 C9 C10 179.64(9) . . . . ?
N1 C8 C13 C12 179.91(9) . . . . ?
N1 C8 C13 C14 2.85(14) . . . . ?
C1 C2 C3 C4 -0.28(16) . . . . ?
C1 C6 C7 N1 0.78(15) . . . . ?
C2 C1 C6 C5 -1.49(14) . . . . ?
C2 C1 C6 C7 178.19(9) . . . . ?
C2 C3 C4 C5 -0.52(16) . . . . ?
C3 C4 C5 C6 0.31(16) . . . . ?
C4 C5 C6 C1 0.70(15) . . . . ?
C4 C5 C6 C7 -178.99(9) . . . . ?
C5 C6 C7 N1 -179.54(9) . . . . ?
C6 C1 C2 C3 1.30(15) . . . . ?
C7 N1 C8 C9 29.86(14) . . . . ?
C7 N1 C8 C13 -150.91(9) . . . . ?
C8 N1 C7 C6 -175.83(8) . . . . ?
C8 C9 C10 C11 -0.16(16) . . . . ?
C8 C13 C14 O2 121.34(11) . . . . ?
C8 C13 C14 C15 -62.31(12) . . . . ?
C9 C8 C13 C12 -0.83(14) . . . . ?
C9 C8 C13 C14 -177.88(9) . . . . ?
C9 C10 C11 C12 0.33(16) . . . . ?
C10 C11 C12 C13 -0.76(16) . . . . ?
C11 C12 C13 C8 1.02(15) . . . . ?
C11 C12 C13 C14 178.20(9) . . . . ?
C12 C13 C14 O2 -55.76(13) . . . . ?
C12 C13 C14 C15 120.59(10) . . . . ?
C13 C8 C9 C10 0.41(15) . . . . ?
C13 C14 C15 C16 -23.13(13) . . . . ?
C13 C14 C15 C20 160.69(9) . . . . ?
C14 C15 C16 C17 -174.91(9) . . . . ?
C14 C15 C20 C19 175.63(9) . . . . ?
C15 C16 C17 C18 -0.79(16) . . . . ?
C16 C15 C20 C19 -0.62(15) . . . . ?
C16 C17 C18 C19 -0.32(16) . . . . ?
C17 C18 C19 C20 0.96(17) . . . . ?
C18 C19 C20 C15 -0.49(17) . . . . ?
C20 C15 C16 C17 1.25(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
####################################################################### 
# 
# 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_cul87
_database_code_depnum_ccdc_archive 'CCDC 2425915'
loop_
_audit_author_name
_audit_author_address
'Christoph Janiak'
;University of Duesseldorf
Germany
;
_audit_update_record             
;
2025-02-21 deposited with the CCDC.	2025-06-03 downloaded from the CCDC.
;
_audit_creation_date             2022-06-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
;
Bis[(E)-2-(((2-benzoyl-4-chlorophenyl)imino)methyl)phenolato-κ²N,O]copper(II)
;
_chemical_formula_moiety         'C40 H26 Cl2 Cu N2 O4'
_chemical_formula_sum            'C40 H26 Cl2 Cu N2 O4'
_chemical_formula_weight         733.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         C40H27ClCuN2O4
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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                   19.4435(3)
_cell_length_b                   8.5568(2)
_cell_length_c                   19.5887(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.049(2)
_cell_angle_gamma                90
_cell_volume                     3246.41(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11749
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      78.4170
_cell_measurement_theta_min      3.0780
_shelx_estimated_absorpt_T_max   0.895
_shelx_estimated_absorpt_T_min   0.708
_exptl_absorpt_coefficient_mu    2.849
_exptl_absorpt_correction_T_max  0.89298
_exptl_absorpt_correction_T_min  0.89298
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1500
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 2 0 0.0485
1 -2 0 0.0691
2 0 1 0.0267
-2 0 -1 0.0213
-1 0 1 0.0366
1 0 -1 0.0059
8 -3 -8 0.0187
12 0 1 0.0142
-13 0 0 0.0217

_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_crystal_size_rad          0.036
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9808 2.0047 -0.0062 0.0906 0.3571 -0.0238
0.9808 -2.0047 0.0062 -0.0906 -0.3571 0.0238
1.9910 -0.0024 1.0144 -0.0084 -0.0464 -0.1775
-1.9910 0.0024 -1.0144 0.0084 0.0464 0.1775
-1.0013 0.0039 1.0031 0.1028 -0.0078 0.0294
1.0013 -0.0039 -1.0031 -0.1028 0.0078 -0.0294
8.0957 -2.6446 -8.3502 -0.9180 -0.3814 -0.1085
12.3421 0.2325 1.4995 -0.3574 -0.1450 -0.9227
-12.5576 0.1952 -0.0851 0.4691 0.1917 0.8621

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22281
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.080
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         3.070
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -80.00  -2.00   0.50    2.09    --  -51.31 106.00 130.00  156
  2  ω     28.00  53.00   0.50    2.09    --   51.31-106.00  31.00   50
  3  ω   -153.00 -84.00   0.50    8.37    --  -90.00-106.00  31.00  138
  4  ω    -74.00 -49.00   0.50    8.37    --  -90.00 106.00 130.00   50
  5  ω    127.00 153.00   0.50    8.37    --  109.88 106.00 130.00   52
  6  ω     51.00 102.00   0.50    8.37    --  109.88-106.00  31.00  102
  7  ω   -120.00 -73.00   0.50    2.09    --  -51.31-125.00-120.00   94
  8  ω   -116.00 -89.00   0.50    2.09    --  -51.31-125.00   0.00   54
  9  ω    -17.00  18.00   0.50    2.09    --  -51.31  19.00-120.00   70
 10  ω   -110.00 -74.00   0.50    2.09    --  -51.31-125.00  90.00   72
 11  ω    -19.00  16.00   0.50    2.09    --   51.31 -19.00   0.00   70
 12  ω    -65.00 -19.00   0.50    8.37    --  -90.00  57.00 120.00   92
 13  ω    -48.00 -22.00   0.50    8.37    --  -90.00  38.00  90.00   52
 14  ω    -70.00 -31.00   0.50    8.37    --  -90.00  57.00 150.00   78
 15  ω    -48.00 -21.00   0.50    8.37    --  -90.00  38.00   0.00   54
 16  ω    -48.00 -22.00   0.50    8.37    --  -90.00  38.00 -60.00   52
 17  ω   -161.00-133.00   0.50    8.37    --  -90.00 -57.00 120.00   56
 18  ω   -161.00 -90.00   0.50    8.37    --  -90.00 -38.00-150.00  142
 19  ω    -65.00 -18.00   0.50    8.37    --  -90.00  57.00  60.00   94
 20  ω    -47.00 -19.00   0.50    8.37    --  -90.00  38.00 -30.00   56
 21  ω   -113.00 -87.00   0.50    8.37    --  -90.00 -57.00 120.00   52
 22  ω    -48.00 -23.00   0.50    8.37    --  -90.00  38.00-120.00   50
 23  ω     63.00 109.00   0.50    8.37    --  109.88-125.00 150.00   92
 24  ω     85.00 111.00   0.50    8.37    --  109.88-125.00  90.00   52
 25  ω     38.00  67.00   0.50    8.37    --  109.88-125.00  90.00   58
 26  ω     38.00 108.00   0.50    8.37    --  109.88-125.00-180.00  140
 27  ω     45.00 100.00   0.50    8.37    --  109.88 -77.00  30.00  110
 28  ω     65.00 102.00   0.50    8.37    --  109.88   0.00 150.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0373766000
_diffrn_orient_matrix_UB_12      0.0271138000
_diffrn_orient_matrix_UB_13      0.0651173000
_diffrn_orient_matrix_UB_21      -0.0124490000
_diffrn_orient_matrix_UB_22      0.1719763000
_diffrn_orient_matrix_UB_23      -0.0208638000
_diffrn_orient_matrix_UB_31      -0.0690946000
_diffrn_orient_matrix_UB_32      -0.0457759000
_diffrn_orient_matrix_UB_33      -0.0395022000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5115
_reflns_number_total             5749
_reflns_odcompleteness_completeness 99.17
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5749
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      1.084
_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)+(0.0473P)²+4.7052P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1104
_refine_special_details          
;
 Refinement of F² against ALL reflections. The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.					
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C10(H10), C12(H12), C13(H13),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24),
  C25(H25), C27(H27), C30(H30), C32(H32), C33(H33), C36(H36), C37(H37),
 C38(H38), C39(H39), C40(H40)
;
_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
Cu1 Cu 0.59297(2) 0.22009(5) 0.77342(2) 0.01796(12) Uani 1 1 d . . . . .
Cl1 Cl 0.25436(3) -0.08146(10) 0.77064(4) 0.0373(2) Uani 1 1 d . . . . .
Cl2 Cl 0.92262(3) 0.07653(9) 0.66796(3) 0.02487(17) Uani 1 1 d . . . . .
O1 O 0.67852(9) 0.2148(2) 0.82801(10) 0.0232(4) Uani 1 1 d . . . . .
O2 O 0.49078(10) 0.1662(3) 0.96329(10) 0.0287(5) Uani 1 1 d . . . . .
O3 O 0.50425(9) 0.2853(2) 0.73448(10) 0.0240(4) Uani 1 1 d . . . . .
O4 O 0.61189(9) 0.0061(3) 0.65419(10) 0.0253(4) Uani 1 1 d . . . . .
N1 N 0.55074(10) 0.0693(3) 0.83425(11) 0.0168(5) Uani 1 1 d . . . . .
N2 N 0.64016(10) 0.3152(3) 0.69807(11) 0.0174(5) Uani 1 1 d . . . . .
C1 C 0.69626(13) 0.1377(3) 0.88408(13) 0.0174(5) Uani 1 1 d . . . . .
C2 C 0.76284(13) 0.1616(3) 0.91790(14) 0.0208(6) Uani 1 1 d . . . . .
H2 H 0.793299 0.233346 0.899023 0.025 Uiso 1 1 calc R U . . .
C3 C 0.78451(13) 0.0840(3) 0.97728(14) 0.0218(6) Uani 1 1 d . . . . .
H3 H 0.828902 0.105288 0.999549 0.026 Uiso 1 1 calc R U . . .
C4 C 0.74192(14) -0.0261(4) 1.00529(15) 0.0254(6) Uani 1 1 d . . . . .
H4 H 0.757817 -0.082868 1.045295 0.031 Uiso 1 1 calc R U . . .
C5 C 0.67659(13) -0.0512(4) 0.97407(14) 0.0225(6) Uani 1 1 d . . . . .
H5 H 0.647337 -0.125051 0.993310 0.027 Uiso 1 1 calc R U . . .
C6 C 0.65215(13) 0.0301(3) 0.91426(13) 0.0173(5) Uani 1 1 d . . . . .
C7 C 0.58211(13) 0.0034(3) 0.88768(13) 0.0178(5) Uani 1 1 d . . . . .
H7 H 0.556286 -0.069651 0.911548 0.021 Uiso 1 1 calc R U . . .
C8 C 0.47898(12) 0.0321(3) 0.82023(13) 0.0173(5) Uani 1 1 d . . . . .
C9 C 0.42938(13) 0.1063(3) 0.85694(13) 0.0180(5) Uani 1 1 d . . . . .
C10 C 0.35974(13) 0.0726(3) 0.83978(14) 0.0211(6) Uani 1 1 d . . . . .
H10 H 0.325195 0.123053 0.863199 0.025 Uiso 1 1 calc R U . . .
C11 C 0.34127(13) -0.0342(4) 0.78880(15) 0.0238(6) Uani 1 1 d . . . . .
C12 C 0.39007(14) -0.1074(4) 0.75264(15) 0.0245(6) Uani 1 1 d . . . . .
H12 H 0.376396 -0.181201 0.717830 0.029 Uiso 1 1 calc R U . . .
C13 C 0.45920(13) -0.0715(4) 0.76795(14) 0.0220(6) Uani 1 1 d . . . . .
H13 H 0.493129 -0.118217 0.742438 0.026 Uiso 1 1 calc R U . . .
C14 C 0.44914(13) 0.2115(4) 0.91726(14) 0.0214(6) Uani 1 1 d . . . . .
C15 C 0.41525(13) 0.3661(3) 0.92062(14) 0.0210(6) Uani 1 1 d . . . . .
C16 C 0.41667(14) 0.4407(4) 0.98431(15) 0.0249(6) Uani 1 1 d . . . . .
H16 H 0.437967 0.391052 1.024096 0.030 Uiso 1 1 calc R U . . .
C17 C 0.38707(15) 0.5868(4) 0.98932(17) 0.0310(7) Uani 1 1 d . . . . .
H17 H 0.387625 0.636718 1.032684 0.037 Uiso 1 1 calc R U . . .
C18 C 0.35668(17) 0.6605(4) 0.93153(19) 0.0385(8) Uani 1 1 d . . . . .
H18 H 0.336699 0.761122 0.935094 0.046 Uiso 1 1 calc R U . . .
C19 C 0.35545(19) 0.5874(4) 0.86867(19) 0.0401(8) Uani 1 1 d . . . . .
H19 H 0.334291 0.637820 0.829023 0.048 Uiso 1 1 calc R U . . .
C20 C 0.38486(16) 0.4409(4) 0.86290(16) 0.0305(7) Uani 1 1 d . . . . .
H20 H 0.384173 0.391819 0.819347 0.037 Uiso 1 1 calc R U . . .
C21 C 0.49070(13) 0.3927(3) 0.68838(13) 0.0183(6) Uani 1 1 d . . . . .
C22 C 0.42208(13) 0.4478(4) 0.67577(14) 0.0234(6) Uani 1 1 d . . . . .
H22 H 0.387187 0.405136 0.701251 0.028 Uiso 1 1 calc R U . . .
C23 C 0.40462(14) 0.5608(4) 0.62798(15) 0.0274(7) Uani 1 1 d . . . . .
H23 H 0.358311 0.597192 0.622297 0.033 Uiso 1 1 calc R U . . .
C24 C 0.45332(16) 0.6240(4) 0.58722(18) 0.0379(8) Uani 1 1 d . . . . .
H24 H 0.440681 0.701914 0.553898 0.045 Uiso 1 1 calc R U . . .
C25 C 0.52014(16) 0.5697(4) 0.59697(18) 0.0367(8) Uani 1 1 d . . . . .
H25 H 0.553600 0.609078 0.568897 0.044 Uiso 1 1 calc R U . . .
C26 C 0.54027(13) 0.4575(4) 0.64729(15) 0.0238(6) Uani 1 1 d . . . . .
C27 C 0.61090(14) 0.4052(4) 0.65177(15) 0.0235(6) Uani 1 1 d . . . . .
H27 H 0.638469 0.440623 0.617182 0.028 Uiso 1 1 calc R U . . .
C28 C 0.70890(13) 0.2618(3) 0.68813(13) 0.0180(6) Uani 1 1 d . . . . .
C29 C 0.71720(12) 0.1349(3) 0.64497(13) 0.0180(6) Uani 1 1 d . . . . .
C30 C 0.78394(13) 0.0794(3) 0.63724(14) 0.0202(6) Uani 1 1 d . . . . .
H30 H 0.790900 -0.004928 0.607078 0.024 Uiso 1 1 calc R U . . .
C31 C 0.83939(12) 0.1494(4) 0.67421(14) 0.0202(6) Uani 1 1 d . . . . .
C32 C 0.83129(13) 0.2749(4) 0.71701(14) 0.0228(6) Uani 1 1 d . . . . .
H32 H 0.870244 0.321021 0.741911 0.027 Uiso 1 1 calc R U . . .
C33 C 0.76524(13) 0.3328(4) 0.72318(14) 0.0222(6) Uani 1 1 d . . . . .
H33 H 0.758917 0.421000 0.751429 0.027 Uiso 1 1 calc R U . . .
C34 C 0.65447(13) 0.0472(3) 0.61554(14) 0.0199(6) Uani 1 1 d . . . . .
C35 C 0.64462(13) 0.0107(3) 0.54080(14) 0.0213(6) Uani 1 1 d . . . . .
C36 C 0.58595(15) -0.0770(4) 0.51786(16) 0.0275(7) Uani 1 1 d . . . . .
H36 H 0.553827 -0.107210 0.549242 0.033 Uiso 1 1 calc R U . . .
C37 C 0.57499(17) -0.1192(4) 0.44967(16) 0.0348(7) Uani 1 1 d . . . . .
H37 H 0.535514 -0.179190 0.434287 0.042 Uiso 1 1 calc R U . . .
C38 C 0.62144(18) -0.0742(4) 0.40376(17) 0.0370(8) Uani 1 1 d . . . . .
H38 H 0.614041 -0.104776 0.357067 0.044 Uiso 1 1 calc R U . . .
C39 C 0.67850(17) 0.0148(4) 0.42541(16) 0.0338(7) Uani 1 1 d . . . . .
H39 H 0.709811 0.046420 0.393466 0.041 Uiso 1 1 calc R U . . .
C40 C 0.69024(15) 0.0584(4) 0.49412(15) 0.0271(6) Uani 1 1 d . . . . .
H40 H 0.729261 0.120415 0.508918 0.032 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
Cu1 O1 1.8973(18) . ?
Cu1 O3 1.9072(18) . ?
Cu1 N1 1.983(2) . ?
Cu1 N2 1.980(2) . ?
Cl1 C11 1.744(3) . ?
Cl2 C31 1.749(3) . ?
O1 C1 1.301(3) . ?
O2 C14 1.221(3) . ?
O3 C21 1.299(3) . ?
O4 C34 1.222(3) . ?
N1 C7 1.293(3) . ?
N1 C8 1.434(3) . ?
N2 C27 1.284(4) . ?
N2 C28 1.442(3) . ?
C1 C2 1.416(4) . ?
C1 C6 1.422(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.373(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.398(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.409(4) . ?
C6 C7 1.433(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.405(4) . ?
C8 C13 1.383(4) . ?
C9 C10 1.396(4) . ?
C9 C14 1.508(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.377(4) . ?
C11 C12 1.383(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.481(4) . ?
C15 C16 1.400(4) . ?
C15 C20 1.386(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.379(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.416(4) . ?
C21 C26 1.421(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.367(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.400(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.377(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.407(4) . ?
C26 C27 1.440(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.394(4) . ?
C28 C33 1.381(4) . ?
C29 C30 1.402(4) . ?
C29 C34 1.503(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.381(4) . ?
C31 C32 1.379(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.392(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.493(4) . ?
C35 C36 1.406(4) . ?
C35 C40 1.390(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.382(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.384(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.381(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.396(4) . ?
C40 H40 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
O1 Cu1 O3 161.75(9) . . ?
O1 Cu1 N1 91.98(8) . . ?
O1 Cu1 N2 89.38(8) . . ?
O3 Cu1 N1 91.32(8) . . ?
O3 Cu1 N2 92.51(8) . . ?
N2 Cu1 N1 163.53(9) . . ?
C1 O1 Cu1 129.94(17) . . ?
C21 O3 Cu1 127.31(16) . . ?
C7 N1 Cu1 125.40(17) . . ?
C7 N1 C8 116.1(2) . . ?
C8 N1 Cu1 118.48(17) . . ?
C27 N2 Cu1 124.56(18) . . ?
C27 N2 C28 117.0(2) . . ?
C28 N2 Cu1 117.79(17) . . ?
O1 C1 C2 119.0(2) . . ?
O1 C1 C6 123.7(2) . . ?
C2 C1 C6 117.3(2) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.7(3) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.7(2) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.5(3) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C7 122.8(2) . . ?
C5 C6 C1 119.6(2) . . ?
C5 C6 C7 117.6(2) . . ?
N1 C7 C6 126.1(2) . . ?
N1 C7 H7 116.9 . . ?
C6 C7 H7 116.9 . . ?
C9 C8 N1 120.1(2) . . ?
C13 C8 N1 119.1(2) . . ?
C13 C8 C9 120.7(2) . . ?
C8 C9 C14 122.2(2) . . ?
C10 C9 C8 118.6(3) . . ?
C10 C9 C14 119.1(2) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(2) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 Cl1 119.2(2) . . ?
C10 C11 C12 121.7(2) . . ?
C12 C11 Cl1 119.1(2) . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.0(3) . . ?
C13 C12 H12 120.5 . . ?
C8 C13 C12 120.2(3) . . ?
C8 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
O2 C14 C9 119.7(3) . . ?
O2 C14 C15 121.3(3) . . ?
C15 C14 C9 119.0(2) . . ?
C16 C15 C14 118.2(3) . . ?
C20 C15 C14 122.4(3) . . ?
C20 C15 C16 119.3(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(3) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.5(3) . . ?
C20 C19 H19 119.7 . . ?
C15 C20 C19 120.0(3) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
O3 C21 C22 119.2(2) . . ?
O3 C21 C26 124.3(2) . . ?
C22 C21 C26 116.5(3) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.9(3) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 H23 119.2 . . ?
C22 C23 C24 121.6(3) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 H24 121.1 . . ?
C25 C24 C23 117.9(3) . . ?
C25 C24 H24 121.1 . . ?
C24 C25 H25 119.0 . . ?
C24 C25 C26 121.9(3) . . ?
C26 C25 H25 119.0 . . ?
C21 C26 C27 122.3(3) . . ?
C25 C26 C21 120.1(2) . . ?
C25 C26 C27 117.4(3) . . ?
N2 C27 C26 126.2(3) . . ?
N2 C27 H27 116.9 . . ?
C26 C27 H27 116.9 . . ?
C29 C28 N2 119.1(2) . . ?
C33 C28 N2 119.8(2) . . ?
C33 C28 C29 121.0(2) . . ?
C28 C29 C30 119.1(2) . . ?
C28 C29 C34 119.2(2) . . ?
C30 C29 C34 121.1(3) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 C29 118.9(3) . . ?
C31 C30 H30 120.5 . . ?
C30 C31 Cl2 119.5(2) . . ?
C32 C31 Cl2 118.4(2) . . ?
C32 C31 C30 122.0(2) . . ?
C31 C32 H32 120.5 . . ?
C31 C32 C33 119.0(3) . . ?
C33 C32 H32 120.5 . . ?
C28 C33 C32 119.8(3) . . ?
C28 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
O4 C34 C29 118.5(2) . . ?
O4 C34 C35 120.8(2) . . ?
C35 C34 C29 120.7(2) . . ?
C36 C35 C34 117.1(3) . . ?
C40 C35 C34 123.3(3) . . ?
C40 C35 C36 119.6(3) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0(3) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.1(3) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.4(3) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.1(3) . . ?
C40 C39 H39 119.9 . . ?
C35 C40 C39 119.7(3) . . ?
C35 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C22 H22 Cl1 0.95 2.86 3.683(3) 146.2 2_556 yes
C32 H32 O4 0.95 2.58 3.318(4) 135.0 2_656 yes

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
Cu1 O1 C1 C2 -175.92(19) . . . . ?
Cu1 O1 C1 C6 3.6(4) . . . . ?
Cu1 O3 C21 C22 -167.1(2) . . . . ?
Cu1 O3 C21 C26 14.8(4) . . . . ?
Cu1 N1 C7 C6 2.1(4) . . . . ?
Cu1 N1 C8 C9 -98.6(3) . . . . ?
Cu1 N1 C8 C13 78.2(3) . . . . ?
Cu1 N2 C27 C26 2.3(4) . . . . ?
Cu1 N2 C28 C29 89.3(3) . . . . ?
Cu1 N2 C28 C33 -88.3(3) . . . . ?
Cl1 C11 C12 C13 -178.9(2) . . . . ?
Cl2 C31 C32 C33 -179.2(2) . . . . ?
O1 C1 C2 C3 179.9(3) . . . . ?
O1 C1 C6 C5 178.3(3) . . . . ?
O1 C1 C6 C7 -3.8(4) . . . . ?
O2 C14 C15 C16 -17.3(4) . . . . ?
O2 C14 C15 C20 160.1(3) . . . . ?
O3 Cu1 O1 C1 99.5(3) . . . . ?
O3 C21 C22 C23 179.9(3) . . . . ?
O3 C21 C26 C25 177.8(3) . . . . ?
O3 C21 C26 C27 2.0(5) . . . . ?
O4 C34 C35 C36 -2.2(4) . . . . ?
O4 C34 C35 C40 178.1(3) . . . . ?
N1 Cu1 O1 C1 -0.8(2) . . . . ?
N1 C8 C9 C10 177.1(2) . . . . ?
N1 C8 C9 C14 -7.4(4) . . . . ?
N1 C8 C13 C12 -178.9(3) . . . . ?
N2 Cu1 O1 C1 -164.4(2) . . . . ?
N2 C28 C29 C30 -177.7(2) . . . . ?
N2 C28 C29 C34 -6.0(4) . . . . ?
N2 C28 C33 C32 175.9(2) . . . . ?
C1 C2 C3 C4 2.1(4) . . . . ?
C1 C6 C7 N1 0.8(4) . . . . ?
C2 C1 C6 C5 -2.3(4) . . . . ?
C2 C1 C6 C7 175.7(2) . . . . ?
C2 C3 C4 C5 -2.7(4) . . . . ?
C3 C4 C5 C6 0.8(4) . . . . ?
C4 C5 C6 C1 1.7(4) . . . . ?
C4 C5 C6 C7 -176.3(3) . . . . ?
C5 C6 C7 N1 178.8(3) . . . . ?
C6 C1 C2 C3 0.4(4) . . . . ?
C7 N1 C8 C9 79.5(3) . . . . ?
C7 N1 C8 C13 -103.7(3) . . . . ?
C8 N1 C7 C6 -175.8(3) . . . . ?
C8 C9 C10 C11 1.4(4) . . . . ?
C8 C9 C14 O2 -50.3(4) . . . . ?
C8 C9 C14 C15 132.1(3) . . . . ?
C9 C8 C13 C12 -2.2(4) . . . . ?
C9 C10 C11 Cl1 177.2(2) . . . . ?
C9 C10 C11 C12 -1.4(4) . . . . ?
C9 C14 C15 C16 160.2(2) . . . . ?
C9 C14 C15 C20 -22.3(4) . . . . ?
C10 C9 C14 O2 125.2(3) . . . . ?
C10 C9 C14 C15 -52.4(4) . . . . ?
C10 C11 C12 C13 -0.4(5) . . . . ?
C11 C12 C13 C8 2.2(4) . . . . ?
C13 C8 C9 C10 0.4(4) . . . . ?
C13 C8 C9 C14 175.9(3) . . . . ?
C14 C9 C10 C11 -174.2(3) . . . . ?
C14 C15 C16 C17 178.4(2) . . . . ?
C14 C15 C20 C19 -178.3(3) . . . . ?
C15 C16 C17 C18 -0.7(4) . . . . ?
C16 C15 C20 C19 -0.8(4) . . . . ?
C16 C17 C18 C19 0.5(5) . . . . ?
C17 C18 C19 C20 -0.4(5) . . . . ?
C18 C19 C20 C15 0.6(5) . . . . ?
C20 C15 C16 C17 0.9(4) . . . . ?
C21 C22 C23 C24 2.3(5) . . . . ?
C21 C26 C27 N2 -11.0(5) . . . . ?
C22 C21 C26 C25 -0.3(4) . . . . ?
C22 C21 C26 C27 -176.1(3) . . . . ?
C22 C23 C24 C25 -0.5(5) . . . . ?
C23 C24 C25 C26 -1.8(6) . . . . ?
C24 C25 C26 C21 2.1(5) . . . . ?
C24 C25 C26 C27 178.1(3) . . . . ?
C25 C26 C27 N2 173.1(3) . . . . ?
C26 C21 C22 C23 -1.8(4) . . . . ?
C27 N2 C28 C29 -81.6(3) . . . . ?
C27 N2 C28 C33 100.8(3) . . . . ?
C28 N2 C27 C26 172.5(3) . . . . ?
C28 C29 C30 C31 1.8(4) . . . . ?
C28 C29 C34 O4 -48.8(4) . . . . ?
C28 C29 C34 C35 131.5(3) . . . . ?
C29 C28 C33 C32 -1.7(4) . . . . ?
C29 C30 C31 Cl2 177.3(2) . . . . ?
C29 C30 C31 C32 -1.8(4) . . . . ?
C29 C34 C35 C36 177.6(3) . . . . ?
C29 C34 C35 C40 -2.2(4) . . . . ?
C30 C29 C34 O4 122.7(3) . . . . ?
C30 C29 C34 C35 -57.0(4) . . . . ?
C30 C31 C32 C33 0.0(4) . . . . ?
C31 C32 C33 C28 1.8(4) . . . . ?
C33 C28 C29 C30 -0.1(4) . . . . ?
C33 C28 C29 C34 171.6(3) . . . . ?
C34 C29 C30 C31 -169.7(2) . . . . ?
C34 C35 C36 C37 -177.8(3) . . . . ?
C34 C35 C40 C39 177.8(3) . . . . ?
C35 C36 C37 C38 -0.5(5) . . . . ?
C36 C35 C40 C39 -1.9(4) . . . . ?
C36 C37 C38 C39 -0.9(5) . . . . ?
C37 C38 C39 C40 0.9(5) . . . . ?
C38 C39 C40 C35 0.6(5) . . . . ?
C40 C35 C36 C37 1.9(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.353
_oxdiff_exptl_absorpt_empirical_full_min 0.760
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
####################################################################### 
# 
# 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_enamullah_cul102r_takin1
_database_code_depnum_ccdc_archive 'CCDC 2425916'
loop_
_audit_author_name
_audit_author_address
'Christoph Janiak'
;University of Duesseldorf
Germany
;
_audit_update_record             
;
2025-02-21 deposited with the CCDC.	2025-06-03 downloaded from the CCDC.
;
_audit_creation_date             2025-02-21
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
Bis[(E)-1-(((2-benzoyl-4-chlorophenyl)imino)methyl)naphthalen-2-olato-κ²N,O]copper(II)
_chemical_formula_moiety         'C48 H30 Cl2 Cu N2 O4'
_chemical_formula_sum            'C48 H30 Cl2 Cu N2 O4'
_chemical_formula_weight         833.18
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C48 H30 Cl2 Cu N2 O4'
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'
Cu Cu -1.9646 0.5888 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.84505(7)
_cell_length_b                   17.00945(8)
_cell_length_c                   17.84919(7)
_cell_angle_alpha                110.5390(4)
_cell_angle_beta                 94.0343(4)
_cell_angle_gamma                116.6932(5)
_cell_volume                     3872.45(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    100918
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      76.8050
_cell_measurement_theta_min      2.7320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.463
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brown'
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1708
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -1 -2 0.0242
0 -1 1 0.0638
2 -1 2 0.0706
-1 -1 2 0.0692
-2 2 -1 0.0687
1 1 1 0.0579
-1 2 0 0.0728
-1 1 2 0.0499
1 -1 -2 0.0130
-1 1 1 0.0377

_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.063
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.9996 -0.9901 -2.0123 0.0980 -0.2451 -0.0109
0.0035 -1.0036 1.0042 0.0876 0.0692 -0.0124
2.0025 -0.9892 1.9898 0.0540 0.0287 -0.2758
-0.9949 -1.0105 2.0122 0.0879 0.1922 0.0200
-2.0046 1.9933 -0.9929 -0.1636 0.0390 0.1557
0.9970 1.0112 0.9894 -0.1209 0.0132 -0.2187
-1.0048 2.0006 0.0001 -0.1859 0.0529 -0.0091
-1.0005 0.9972 2.0048 -0.1093 0.1906 -0.0877
1.0005 -0.9972 -2.0048 0.1093 -0.1906 0.0877
-1.0012 0.9970 1.0043 -0.0983 0.1221 -0.0215

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            144207
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.192
_diffrn_reflns_theta_min         2.748
_diffrn_ambient_temperature      200.00
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -103.00 -78.00   0.50    1.00    --  -49.60 -62.00  29.00   50
  2  ω     54.00  79.00   0.50    1.00    --   49.60  62.00 167.00   50
  3  ω    -15.00  63.00   0.50    1.00    --   49.60 -62.00  29.00  156
  4  ω   -137.00-110.00   0.50    3.00    --  -84.25 -62.00  29.00   54
  5  ω    -69.00 -44.00   0.50    3.00    --  -84.25  62.00 167.00   50
  6  ω     34.00  64.00   0.50    3.00    --  105.75 -62.00  29.00   60
  7  ω    146.00 175.00   0.50    3.00    --  105.75  62.00 167.00   58
  8  ω     95.00 122.00   0.50    3.00    --  105.75  62.00 167.00   54
  9  ω    -21.00   6.00   0.50    1.00    --    8.00 103.00  93.65   54
 10  ω    -19.00   8.00   0.50    1.00    --   12.00 102.00   0.49   54
 11  ω    -16.00  23.00   0.50    1.00    --   12.00  97.00 169.53   78
 12  ω    -14.00  11.00   0.50    1.00    --   16.00 101.00-141.01   50
 13  ω    -10.00  15.00   0.50    1.00    --   20.00 101.00 -56.82   50
 14  ω     -4.00  21.00   0.50    1.00    --   24.00  99.00-138.68   50
 15  ω     14.00  39.00   0.50    1.00    --   40.00  92.00 -99.40   50
 16  ω     16.00  41.00   0.50    1.00    --   40.00  86.00-173.42   50
 17  ω     16.00  41.00   0.50    1.00    --   40.00  88.00  69.74   50
 18  ω     14.00  39.00   0.50    1.00    --   40.00  91.00  -1.75   50
 19  ω    -50.00 -25.00   0.50    1.00    --  -44.00 -76.00   9.31   50
 20  ω    -53.00 -28.00   0.50    1.00    --  -48.00 -77.00 169.54   50
 21  ω    -54.00 -28.00   0.50    1.00    --  -48.00 -77.00 -42.74   52
 22  ω    -65.00 -31.00   0.50    1.00    --  -49.60 -77.00-150.00   68
 23  ω   -119.00 -93.00   0.50    1.00    --  -49.60 -77.00 150.00   52
 24  ω    -56.00 -30.00   0.50    1.00    --  -49.60 -77.00   0.00   52
 25  ω    -71.00 -31.00   0.50    1.00    --  -49.60 -77.00 150.00   80
 26  ω    -58.00  -7.00   0.50    1.00    --  -49.60  62.00 167.00  102
 27  ω   -120.00 -42.00   0.50    1.00    --  -49.60 178.00 120.00  156
 28  ω    -70.00 -33.00   0.50    1.00    --  -52.00 -76.00  62.34   74
 29  ω   -125.00 -99.00   0.50    1.00    --  -56.00 -74.00-102.04   52
 30  ω    -74.00 -39.00   0.50    1.00    --  -56.00 -74.00-102.04   70
 31  ω    -66.00 -38.00   0.50    1.00    --  -56.00 -72.00 128.73   56
 32  ω    -63.00 -37.00   0.50    1.00    --  -56.00 -75.00 -86.75   52
 33  ω    -63.00 -37.00   0.50    1.00    --  -56.00 -75.00 -37.68   52
 34  ω    -64.00 -38.00   0.50    1.00    --  -56.00 -72.00  86.63   52
 35  ω    -62.00 -36.00   0.50    1.00    --  -56.00 -77.00 -61.69   52
 36  ω    -67.00 -41.00   0.50    1.00    --  -60.00 -75.00  15.45   52
 37  ω    -68.00 -42.00   0.50    1.00    --  -60.00 -74.00 -11.60   52
 38  ω    -67.00 -42.00   0.50    1.00    --  -60.00 -74.00  40.00   50
 39  ω    -67.00 -42.00   0.50    1.00    --  -60.00 -72.00 115.68   50
 40  ω    -70.00 -45.00   0.50    1.00    --  -64.00 -76.00-114.52   50
 41  ω    -71.00 -45.00   0.50    1.00    --  -64.00 -75.00-100.45   52
 42  ω    -71.00 -45.00   0.50    1.00    --  -64.00 -76.00-162.60   52
 43  ω   -136.00 -92.00   0.50    1.00    --  -64.00 -76.00-114.52   88
 44  ω    -70.00 -44.00   0.50    1.00    --  -64.00 -77.00-137.95   52
 45  ω    -71.00 -45.00   0.50    1.00    --  -64.00 -75.00  33.49   52
 46  ω   -124.00 -98.00   0.50    1.00    --  -64.00 -76.00-162.60   52
 47  ω    -75.00 -49.00   0.50    1.00    --  -68.00 -75.00 174.71   52
 48  ω    -76.00 -50.00   0.50    1.00    --  -68.00 -73.00 109.11   52
 49  ω    -76.00 -50.00   0.50    1.00    --  -68.00 -72.00  69.43   52
 50  ω    -76.00 -50.00   0.50    1.00    --  -68.00 -75.00 -10.63   52
 51  ω    -80.00 -54.00   0.50    1.00    --  -72.00 -73.00  97.12   52
 52  ω    -80.00 -54.00   0.50    1.00    --  -72.00 -74.00  20.02   52
 53  ω   -142.00-114.00   0.50    1.00    --  -72.00 -74.00 -64.45   56
 54  ω    -79.00 -53.00   0.50    1.00    --  -72.00 -75.00  43.85   52
 55  ω    -80.00 -54.00   0.50    1.00    --  -72.00 -74.00 -37.98   52
 56  ω    -86.00 -54.00   0.50    1.00    --  -72.00 -74.00 -64.45   64
 57  ω    -86.00 -60.00   0.50    1.00    --  -76.00 -68.00 132.23   52
 58  ω   -150.00-125.00   0.50    3.00    --  -80.00 -76.00-166.24   50
 59  ω    -93.00 -61.00   0.50    3.00    --  -80.00 -76.00 169.06   64
 60  ω    -98.00 -61.00   0.50    3.00    --  -80.00 -76.00-166.24   74
 61  ω   -144.00-118.00   0.50    3.00    --  -80.00 -76.00 169.06   52
 62  ω   -156.00 -64.00   0.50    3.00    --  -84.00 -77.00-139.14  184
 63  ω    -91.00 -65.00   0.50    3.00    --  -84.25 -76.00  38.49   52
 64  ω   -150.00-106.00   0.50    3.00    --  -84.25 -76.00  38.49   88
 65  ω    -90.00 -65.00   0.50    3.00    --  -84.25 -75.00-104.37   50
 66  ω   -131.00 -98.00   0.50    3.00    --  -84.25 -75.00-104.37   66
 67  ω    -94.00 -66.00   0.50    3.00    --  -84.25 -73.00 -57.14   56
 68  ω   -120.00 -65.00   0.50    3.00    --  -84.25 -75.00-175.36  110
 69  ω   -155.00-129.00   0.50    3.00    --  -84.25 -75.00-175.36   52
 70  ω   -141.00-107.00   0.50    3.00    --  -84.25 -73.00 -57.14   68
 71  ω   -150.00-124.00   0.50    3.00    --  -84.25 -75.00  -0.06   52
 72  ω    -99.00 -67.00   0.50    3.00    --  -84.25 -70.00 -18.68   64
 73  ω   -102.00 -65.00   0.50    3.00    --  -84.25 -76.00 142.17   74
 74  ω    -97.00 -65.00   0.50    3.00    --  -84.25 -77.00  90.00   64
 75  ω   -112.00 -65.00   0.50    3.00    --  -84.25 -75.00  -0.06   94
 76  ω   -152.00-110.00   0.50    3.00    --  -84.25 -77.00  90.00   84
 77  ω   -102.00 -65.00   0.50    3.00    --  -84.25 -75.00 -24.79   74
 78  ω   -154.00-110.00   0.50    3.00    --  -84.25 -75.00 -24.79   88
 79  ω   -103.00 -65.00   0.50    3.00    --  -84.25 -76.00-126.58   76
 80  ω   -149.00-120.00   0.50    3.00    --  -84.25 -76.00-126.58   58
 81  ω    -91.00 -65.00   0.50    3.00    --  -84.25 -77.00-150.00   52
 82  ω   -148.00 -94.00   0.50    3.00    --  -84.25 -77.00-150.00  108
 83  ω   -151.00 -65.00   0.50    3.00    --  -84.25 -77.00 -60.00  172
 84  ω   -110.00 -65.00   0.50    3.00    --  -84.25 -77.00 150.00   90
 85  ω   -139.00 -67.00   0.50    3.00    --  -84.25 -77.00 120.00  144
 86  ω   -100.00 -65.00   0.50    3.00    --  -84.25 -77.00 -30.00   70
 87  ω   -156.00-112.00   0.50    3.00    --  -84.25 -77.00 -30.00   88
 88  ω   -152.00 -65.00   0.50    3.00    --  -84.25 -77.00  60.00  174
 89  ω   -108.00 -66.00   0.50    3.00    --  -84.25 -73.00  14.48   84
 90  ω   -110.00 -65.00   0.50    3.00    --  -84.25 -77.00  30.00   90
 91  ω   -154.00-128.00   0.50    3.00    --  -84.25 -73.00  14.48   52
 92  ω   -156.00-127.00   0.50    3.00    --  -84.25 -77.00  30.00   58
 93  ω   -143.00 -66.00   0.50    3.00    --  -84.25 -74.00 -82.38  154
 94  ω   -122.00 -67.00   0.50    3.00    --  -84.25 -70.00  40.86  110
 95  ω   -151.00-105.00   0.50    3.00    --  -84.25 -75.00-114.20   92
 96  ω   -100.00 -67.00   0.50    3.00    --  -84.25 -74.00 -74.82   66
 97  ω   -145.00-114.00   0.50    3.00    --  -84.25 -74.00 -74.82   62
 98  ω   -148.00-122.00   0.50    3.00    --  -84.25 -77.00 150.00   52
 99  ω    -97.00 -67.00   0.50    3.00    --  -84.25 -72.00  64.93   60
100  ω    -91.00 -66.00   0.50    3.00    --  -84.25 -76.00 163.95   50
101  ω   -156.00 -65.00   0.50    3.00    --  -84.25 -75.00 123.92  182
102  ω    -90.00 -65.00   0.50    3.00    --  -84.25 -77.00 -90.00   50
103  ω   -154.00-111.00   0.50    3.00    --  -84.25 -72.00  64.93   86
104  ω   -143.00-106.00   0.50    3.00    --  -84.25 -77.00 -90.00   74
105  ω   -121.00 -67.00   0.50    3.00    --  -84.25 -75.00 -39.05  108
106  ω   -142.00 -66.00   0.50    3.00    --  -84.25 -74.00  96.78  152
107  ω    -47.00 -13.00   0.50    3.00    --  -84.25  38.00 -30.00   68
108  ω    -95.00 -66.00   0.50    3.00    --  -84.25 -75.00-114.20   58
109  ω     36.00 101.00   0.50    3.00    --  105.75 -99.00 120.00  130
110  ω     38.00 101.00   0.50    3.00    --  105.75 -99.00   0.00  126
111  ω     37.00 105.00   0.50    3.00    --  105.75 -99.00-120.00  136
112  ω     34.00  84.00   0.50    3.00    --  105.75 -77.00 150.00  100
113  ω     42.00 105.00   0.50    3.00    --  105.75-125.00 -60.00  126
114  ω     36.00 106.00   0.50    3.00    --  105.75 -99.00  30.00  140
115  ω     35.00  61.00   0.50    3.00    --  105.75 -57.00-150.00   52
116  ω     82.00 110.00   0.50    3.00    --  105.75-125.00 120.00   56
117  ω     40.00  65.00   0.50    3.00    --  105.75-125.00 120.00   50
118  ω     58.00 112.00   0.50    3.00    --  105.75   0.00-150.00  108
119  ω     37.00 101.00   0.50    3.00    --  105.75 -99.00-150.00  128
120  ω     36.00 106.00   0.50    3.00    --  105.75 -99.00 -60.00  140
121  ω     57.00 105.00   0.50    3.00    --  105.75   0.00  60.00   96
122  ω     34.00  59.00   0.50    3.00    --  105.75 -57.00 -90.00   50
123  ω     40.00 106.00   0.50    3.00    --  105.75 -99.00 150.00  132
124  ω     34.00  61.00   0.50    3.00    --  105.75 -57.00  30.00   54
125  ω     54.00  90.00   0.50    3.00    --  105.75 -99.00  90.00   72
126  ω     41.00  98.00   0.50    3.00    --  105.75 -99.00 -30.00  114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0106779000
_diffrn_orient_matrix_UB_12      -0.0982860000
_diffrn_orient_matrix_UB_13      -0.0109726000
_diffrn_orient_matrix_UB_21      -0.0540201000
_diffrn_orient_matrix_UB_22      -0.0006918000
_diffrn_orient_matrix_UB_23      0.0684415000
_diffrn_orient_matrix_UB_31      -0.0987945000
_diffrn_orient_matrix_UB_32      -0.0541851000
_diffrn_orient_matrix_UB_33      -0.0661188000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14470
_reflns_number_total             15597
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1267
_refine_ls_number_reflns         15597
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      1.061
_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)+(0.0523P)²+1.1542P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0929
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_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
Cu1A Cu 0.79451(2) 0.36602(2) 0.07023(2) 0.03176(6) Uani 1 1 d . . . . .
Cu1B Cu 0.79533(2) 0.87004(2) 0.56795(2) 0.02935(6) Uani 1 1 d . . . . .
Cl1A Cl 0.56821(3) 0.38633(3) -0.27502(2) 0.04532(10) Uani 1 1 d . . . . .
Cl1B Cl 0.59925(3) 0.94022(4) 0.24227(3) 0.05127(11) Uani 1 1 d . . . . .
Cl2A Cl 0.81083(3) 0.43309(4) 0.49271(3) 0.05552(12) Uani 1 1 d . . . . .
Cl2B Cl 0.81714(3) 0.89656(4) 0.98121(3) 0.05835(12) Uani 1 1 d . . . . .
O1B O 0.75277(8) 0.76459(7) 0.59928(6) 0.0362(2) Uani 1 1 d . . . . .
O1A O 0.77506(8) 0.26885(7) 0.10802(6) 0.0411(2) Uani 1 1 d . . . . .
O2B O 0.65969(9) 0.91588(10) 0.57881(7) 0.0476(3) Uani 1 1 d . . . . .
O2A O 0.63956(8) 0.39617(8) 0.07536(6) 0.0426(2) Uani 1 1 d . . . . .
O3B O 0.85831(8) 0.96188(8) 0.52394(6) 0.0401(2) Uani 1 1 d . . . . .
O3A O 0.84575(8) 0.45183(8) 0.01869(7) 0.0427(2) Uani 1 1 d . . . . .
O4B O 1.10980(8) 1.05558(9) 0.82416(8) 0.0502(3) Uani 1 1 d . . . . .
O4A O 1.10747(8) 0.60344(9) 0.35109(8) 0.0529(3) Uani 1 1 d . . . . .
N1A N 0.68974(9) 0.26699(9) -0.03198(7) 0.0314(2) Uani 1 1 d . . . . .
N1B N 0.69682(8) 0.78103(8) 0.45991(7) 0.0295(2) Uani 1 1 d . . . . .
N2A N 0.87639(8) 0.46981(8) 0.18066(7) 0.0291(2) Uani 1 1 d . . . . .
N2B N 0.87945(8) 0.96410(8) 0.68065(7) 0.0276(2) Uani 1 1 d . . . . .
C1A C 0.72384(11) 0.17459(10) 0.06825(9) 0.0342(3) Uani 1 1 d . . . . .
C1B C 0.70001(10) 0.67139(10) 0.55335(8) 0.0308(3) Uani 1 1 d . . . . .
C2A C 0.73561(13) 0.12100(12) 0.11078(10) 0.0428(3) Uani 1 1 d . . . . .
H2A H 0.7815(14) 0.1596(15) 0.1634(12) 0.051(5) Uiso 1 1 d . . . . .
C2B C 0.68868(11) 0.60966(11) 0.59430(9) 0.0369(3) Uani 1 1 d . . . . .
H2B H 0.7193(13) 0.6410(13) 0.6512(11) 0.039(4) Uiso 1 1 d . . . . .
C3A C 0.68558(13) 0.02250(12) 0.07515(10) 0.0439(4) Uani 1 1 d . . . . .
H3A H 0.6957(13) -0.0102(14) 0.1037(11) 0.047(5) Uiso 1 1 d . . . . .
C3B C 0.63480(11) 0.51165(11) 0.55246(10) 0.0386(3) Uani 1 1 d . . . . .
H3B H 0.6301(14) 0.4706(14) 0.5808(12) 0.049(5) Uiso 1 1 d . . . . .
C4A C 0.61707(11) -0.03268(11) -0.00494(10) 0.0372(3) Uani 1 1 d . . . . .
C4B C 0.58708(10) 0.46454(10) 0.46559(9) 0.0347(3) Uani 1 1 d . . . . .
C5A C 0.60312(10) 0.01683(10) -0.04954(9) 0.0343(3) Uani 1 1 d . . . . .
C5B C 0.59617(10) 0.52225(10) 0.42211(9) 0.0312(3) Uani 1 1 d . . . . .
C6B C 0.65248(10) 0.62794(10) 0.46760(8) 0.0293(3) Uani 1 1 d . . . . .
C6A C 0.65854(10) 0.12266(10) -0.01209(9) 0.0315(3) Uani 1 1 d . . . . .
C7A C 0.64425(10) 0.17326(11) -0.05616(8) 0.0323(3) Uani 1 1 d . . . . .
H7A H 0.5953(12) 0.1332(12) -0.1082(11) 0.033(4) Uiso 1 1 d . . . . .
C7B C 0.65093(10) 0.68626(10) 0.42753(8) 0.0297(3) Uani 1 1 d . . . . .
H7B H 0.6099(12) 0.6532(12) 0.3731(10) 0.031(4) Uiso 1 1 d . . . . .
C8A C 0.66279(10) 0.29983(10) -0.08803(8) 0.0311(3) Uani 1 1 d . . . . .
C8B C 0.67731(9) 0.82371(10) 0.41007(8) 0.0291(3) Uani 1 1 d . . . . .
C9A C 0.69297(12) 0.28673(12) -0.16022(9) 0.0378(3) Uani 1 1 d . . . . .
H9A H 0.7310(14) 0.2620(14) -0.1685(11) 0.045(5) Uiso 1 1 d . . . . .
C9B C 0.70634(11) 0.81346(11) 0.33737(9) 0.0334(3) Uani 1 1 d . . . . .
H9B H 0.7380(13) 0.7818(13) 0.3234(11) 0.037(4) Uiso 1 1 d . . . . .
C10A C 0.66647(12) 0.31554(12) -0.21687(9) 0.0391(3) Uani 1 1 d . . . . .
H10A H 0.6901(13) 0.3109(14) -0.2645(12) 0.046(5) Uiso 1 1 d . . . . .
C10B C 0.68515(11) 0.85183(12) 0.28695(9) 0.0367(3) Uani 1 1 d . . . . .
H10B H 0.7070(12) 0.8475(13) 0.2380(11) 0.038(4) Uiso 1 1 d . . . . .
C11A C 0.60726(11) 0.35580(11) -0.20121(9) 0.0349(3) Uani 1 1 d . . . . .
C11B C 0.63346(10) 0.89967(11) 0.30974(9) 0.0363(3) Uani 1 1 d . . . . .
C12A C 0.57754(11) 0.37132(11) -0.12908(9) 0.0342(3) Uani 1 1 d . . . . .
H12A H 0.5379(12) 0.4028(12) -0.1172(10) 0.036(4) Uiso 1 1 d . . . . .
C12B C 0.60628(11) 0.91374(11) 0.38347(9) 0.0352(3) Uani 1 1 d . . . . .
H12B H 0.5699(13) 0.9474(13) 0.3991(11) 0.043(5) Uiso 1 1 d . . . . .
C13A C 0.60658(10) 0.34486(10) -0.07056(8) 0.0308(3) Uani 1 1 d . . . . .
C13B C 0.62859(10) 0.87576(10) 0.43466(8) 0.0304(3) Uani 1 1 d . . . . .
C14A C 0.58067(11) 0.36817(10) 0.01067(8) 0.0326(3) Uani 1 1 d . . . . .
C14B C 0.60003(11) 0.88886(10) 0.51508(9) 0.0336(3) Uani 1 1 d . . . . .
C15B C 0.49721(11) 0.86351(11) 0.51573(9) 0.0358(3) Uani 1 1 d . . . . .
C15A C 0.48184(11) 0.35684(10) 0.01130(9) 0.0337(3) Uani 1 1 d . . . . .
C16B C 0.42233(12) 0.81963(14) 0.44395(11) 0.0518(4) Uani 1 1 d . . . . .
H16B H 0.4374(15) 0.8061(16) 0.3898(14) 0.062(6) Uiso 1 1 d . . . . .
C16A C 0.40107(12) 0.29192(12) -0.05776(10) 0.0406(3) Uani 1 1 d . . . . .
H16A H 0.4117(14) 0.2583(15) -0.1101(13) 0.054(5) Uiso 1 1 d . . . . .
C17A C 0.30895(13) 0.27942(15) -0.05404(12) 0.0506(4) Uani 1 1 d . . . . .
H17A H 0.2488(17) 0.2296(17) -0.1051(14) 0.067(6) Uiso 1 1 d . . . . .
C17B C 0.32644(14) 0.79305(17) 0.44735(13) 0.0637(6) Uani 1 1 d . . . . .
H17B H 0.270(2) 0.762(2) 0.3947(17) 0.092(8) Uiso 1 1 d . . . . .
C18A C 0.29787(15) 0.33259(15) 0.01921(15) 0.0579(5) Uani 1 1 d . . . . .
H18A H 0.2396(19) 0.3244(19) 0.0221(16) 0.082(8) Uiso 1 1 d . . . . .
C18B C 0.30465(15) 0.80752(17) 0.52229(14) 0.0644(6) Uani 1 1 d . . . . .
H18B H 0.2429(19) 0.7899(18) 0.5265(15) 0.075(7) Uiso 1 1 d . . . . .
C19B C 0.37823(16) 0.84931(18) 0.59424(14) 0.0674(6) Uani 1 1 d . . . . .
H19B H 0.3625(19) 0.8560(19) 0.6490(17) 0.091(8) Uiso 1 1 d . . . . .
C19A C 0.37704(16) 0.39628(15) 0.08823(14) 0.0612(5) Uani 1 1 d . . . . .
H19A H 0.368(2) 0.431(2) 0.1383(17) 0.093(8) Uiso 1 1 d . . . . .
C20A C 0.46864(14) 0.40816(13) 0.08530(11) 0.0470(4) Uani 1 1 d . . . . .
H20A H 0.5230(15) 0.4506(15) 0.1320(12) 0.049(5) Uiso 1 1 d . . . . .
C20B C 0.47415(14) 0.87837(15) 0.59151(11) 0.0503(4) Uani 1 1 d . . . . .
H20B H 0.5245(16) 0.9097(16) 0.6410(13) 0.059(6) Uiso 1 1 d . . . . .
C21B C 0.54884(11) 0.47254(11) 0.33594(10) 0.0383(3) Uani 1 1 d . . . . .
H21B H 0.5538(13) 0.5077(14) 0.3014(12) 0.049(5) Uiso 1 1 d . . . . .
C21A C 0.53434(13) -0.04148(12) -0.12852(11) 0.0475(4) Uani 1 1 d . . . . .
H21A H 0.5242(16) -0.0125(16) -0.1618(14) 0.066(6) Uiso 1 1 d . . . . .
C22A C 0.48196(14) -0.14159(13) -0.15983(13) 0.0550(4) Uani 1 1 d . . . . .
H22A H 0.4364(17) -0.1776(17) -0.2153(14) 0.067(6) Uiso 1 1 d . . . . .
C22B C 0.49396(12) 0.37233(12) 0.29614(11) 0.0445(4) Uani 1 1 d . . . . .
H22B H 0.4613(15) 0.3416(15) 0.2384(13) 0.055(5) Uiso 1 1 d . . . . .
C23A C 0.49600(13) -0.18907(12) -0.11511(12) 0.0507(4) Uani 1 1 d . . . . .
H23A H 0.4602(15) -0.2591(16) -0.1372(13) 0.056(5) Uiso 1 1 d . . . . .
C23B C 0.48469(12) 0.31634(12) 0.33999(11) 0.0465(4) Uani 1 1 d . . . . .
H23B H 0.4482(15) 0.2444(15) 0.3114(12) 0.055(5) Uiso 1 1 d . . . . .
C24B C 0.53080(12) 0.36198(11) 0.42311(11) 0.0423(3) Uani 1 1 d . . . . .
H24B H 0.5274(13) 0.3270(14) 0.4557(11) 0.045(5) Uiso 1 1 d . . . . .
C24A C 0.56276(13) -0.13550(12) -0.03930(11) 0.0452(4) Uani 1 1 d . . . . .
H24A H 0.5782(14) -0.1635(15) -0.0066(12) 0.054(5) Uiso 1 1 d . . . . .
C25B C 0.93274(10) 1.04950(11) 0.56022(9) 0.0338(3) Uani 1 1 d . . . . .
C25A C 0.92025(11) 0.53976(12) 0.04999(10) 0.0376(3) Uani 1 1 d . . . . .
C26A C 0.94834(15) 0.58497(15) -0.00605(12) 0.0524(4) Uani 1 1 d . . . . .
H26A H 0.9108(14) 0.5439(14) -0.0619(12) 0.046(5) Uiso 1 1 d . . . . .
C26B C 0.96413(13) 1.10176(13) 0.50982(10) 0.0457(4) Uani 1 1 d . . . . .
H26B H 0.9276(14) 1.0659(14) 0.4524(13) 0.050(5) Uiso 1 1 d . . . . .
C27B C 1.04090(13) 1.19386(13) 0.54246(11) 0.0455(4) Uani 1 1 d . . . . .
H27B H 1.0596(16) 1.2256(16) 0.5071(14) 0.063(6) Uiso 1 1 d . . . . .
C27A C 1.02484(15) 0.67691(15) 0.02167(14) 0.0554(5) Uani 1 1 d . . . . .
H27A H 1.0427(17) 0.7020(18) -0.0196(15) 0.073(7) Uiso 1 1 d . . . . .
C28B C 1.09507(11) 1.24404(11) 0.62779(10) 0.0354(3) Uani 1 1 d . . . . .
C28A C 1.08123(12) 0.73370(12) 0.10596(12) 0.0450(4) Uani 1 1 d . . . . .
C29A C 1.05659(11) 0.69327(11) 0.16394(10) 0.0373(3) Uani 1 1 d . . . . .
C29B C 1.06696(10) 1.19611(10) 0.68043(9) 0.0299(3) Uani 1 1 d . . . . .
C30A C 0.97336(10) 0.59448(11) 0.13464(9) 0.0334(3) Uani 1 1 d . . . . .
C30B C 0.98307(10) 1.09737(10) 0.64557(9) 0.0292(3) Uani 1 1 d . . . . .
C31B C 0.95016(9) 1.05301(10) 0.69989(8) 0.0281(3) Uani 1 1 d . . . . .
H31B H 0.9831(11) 1.0950(12) 0.7569(10) 0.027(4) Uiso 1 1 d . . . . .
C31A C 0.94334(10) 0.55841(10) 0.19427(9) 0.0300(3) Uani 1 1 d . . . . .
H31A H 0.9743(11) 0.6063(12) 0.2507(10) 0.028(4) Uiso 1 1 d . . . . .
C32B C 0.86349(10) 0.94165(9) 0.75021(8) 0.0275(3) Uani 1 1 d . . . . .
C32A C 0.86127(10) 0.45518(9) 0.25359(8) 0.0282(3) Uani 1 1 d . . . . .
C33B C 0.77105(10) 0.91006(10) 0.76456(9) 0.0312(3) Uani 1 1 d . . . . .
H33B H 0.7170(12) 0.8960(12) 0.7241(10) 0.030(4) Uiso 1 1 d . . . . .
C33A C 0.76635(10) 0.41417(10) 0.26273(9) 0.0317(3) Uani 1 1 d . . . . .
H33A H 0.7138(12) 0.3917(12) 0.2199(10) 0.030(4) Uiso 1 1 d . . . . .
C34A C 0.74959(11) 0.40616(11) 0.33535(9) 0.0344(3) Uani 1 1 d . . . . .
H34A H 0.6897(14) 0.3805(13) 0.3440(11) 0.038(4) Uiso 1 1 d . . . . .
C34B C 0.75561(11) 0.89549(11) 0.83522(9) 0.0350(3) Uani 1 1 d . . . . .
H34B H 0.6969(13) 0.8771(12) 0.8490(10) 0.032(4) Uiso 1 1 d . . . . .
C35A C 0.82932(11) 0.44013(11) 0.39977(9) 0.0368(3) Uani 1 1 d . . . . .
C35B C 0.83372(11) 0.91202(11) 0.89106(9) 0.0377(3) Uani 1 1 d . . . . .
C36B C 0.92488(11) 0.93922(11) 0.87631(9) 0.0369(3) Uani 1 1 d . . . . .
H36B H 0.9773(14) 0.9465(13) 0.9120(11) 0.044(5) Uiso 1 1 d . . . . .
C36A C 0.92340(11) 0.47791(12) 0.39109(9) 0.0378(3) Uani 1 1 d . . . . .
H36A H 0.9765(14) 0.4976(14) 0.4348(12) 0.048(5) Uiso 1 1 d . . . . .
C37B C 0.93977(10) 0.95303(10) 0.80500(8) 0.0310(3) Uani 1 1 d . . . . .
C37A C 0.93990(10) 0.48392(10) 0.31746(8) 0.0318(3) Uani 1 1 d . . . . .
C38B C 1.03779(10) 0.97433(11) 0.78741(9) 0.0345(3) Uani 1 1 d . . . . .
C38A C 1.04402(10) 0.51840(12) 0.31084(9) 0.0370(3) Uani 1 1 d . . . . .
C39B C 1.04323(11) 0.89128(12) 0.72753(9) 0.0367(3) Uani 1 1 d . . . . .
C39A C 1.06745(11) 0.44442(12) 0.26013(10) 0.0394(3) Uani 1 1 d . . . . .
C40B C 0.96043(12) 0.79959(12) 0.68287(10) 0.0410(3) Uani 1 1 d . . . . .
H40B H 0.8980(14) 0.7897(14) 0.6911(11) 0.047(5) Uiso 1 1 d . . . . .
C40A C 0.99420(13) 0.34839(13) 0.20995(10) 0.0448(4) Uani 1 1 d . . . . .
H40A H 0.9280(15) 0.3285(14) 0.2081(12) 0.048(5) Uiso 1 1 d . . . . .
C41B C 0.96910(17) 0.72384(16) 0.62804(12) 0.0534(4) Uani 1 1 d . . . . .
H41B H 0.9122(17) 0.6642(17) 0.5996(14) 0.066(6) Uiso 1 1 d . . . . .
C41A C 1.01959(17) 0.28129(16) 0.16413(12) 0.0555(4) Uani 1 1 d . . . . .
H41A H 0.9720(16) 0.2189(16) 0.1317(13) 0.054(6) Uiso 1 1 d . . . . .
C42B C 1.05972(19) 0.73928(19) 0.61881(14) 0.0661(6) Uani 1 1 d . . . . .
H42B H 1.0623(19) 0.684(2) 0.5803(16) 0.090(8) Uiso 1 1 d . . . . .
C42A C 1.11674(19) 0.30920(19) 0.16984(15) 0.0669(6) Uani 1 1 d . . . . .
H42A H 1.1318(17) 0.2672(17) 0.1419(14) 0.069(7) Uiso 1 1 d . . . . .
C43B C 1.14210(19) 0.8294(2) 0.66383(16) 0.0744(7) Uani 1 1 d . . . . .
H43B H 1.199(2) 0.839(2) 0.6562(19) 0.112(10) Uiso 1 1 d . . . . .
C43A C 1.18972(18) 0.4040(2) 0.22130(17) 0.0705(6) Uani 1 1 d . . . . .
H43A H 1.2559(18) 0.4255(18) 0.2282(14) 0.075(7) Uiso 1 1 d . . . . .
C44B C 1.13475(14) 0.90586(17) 0.71770(13) 0.0548(4) Uani 1 1 d . . . . .
H44B H 1.1914(18) 0.9671(18) 0.7524(15) 0.068(7) Uiso 1 1 d . . . . .
C44A C 1.16571(14) 0.47155(17) 0.26582(14) 0.0552(5) Uani 1 1 d . . . . .
H44A H 1.2177(17) 0.5396(18) 0.3036(14) 0.069(7) Uiso 1 1 d . . . . .
C45A C 1.11547(12) 0.75104(12) 0.24676(11) 0.0437(4) Uani 1 1 d . . . . .
H45A H 1.1023(16) 0.7241(17) 0.2911(14) 0.066(6) Uiso 1 1 d . . . . .
C45B C 1.12381(11) 1.24774(11) 0.76400(10) 0.0354(3) Uani 1 1 d . . . . .
H45B H 1.1090(13) 1.2173(14) 0.8034(12) 0.044(5) Uiso 1 1 d . . . . .
C46A C 1.19393(13) 0.84411(12) 0.27121(13) 0.0523(4) Uani 1 1 d . . . . .
H46A H 1.2358(18) 0.8867(18) 0.3332(15) 0.074(7) Uiso 1 1 d . . . . .
C46B C 1.20301(11) 1.34110(11) 0.79383(11) 0.0398(3) Uani 1 1 d . . . . .
H46B H 1.2414(14) 1.3765(15) 0.8537(13) 0.052(5) Uiso 1 1 d . . . . .
C47A C 1.21772(14) 0.88324(13) 0.21407(15) 0.0572(5) Uani 1 1 d . . . . .
H47A H 1.2734(19) 0.947(2) 0.2302(15) 0.082(8) Uiso 1 1 d . . . . .
C47B C 1.22994(11) 1.38785(11) 0.74156(11) 0.0412(3) Uani 1 1 d . . . . .
H47B H 1.2854(16) 1.4528(16) 0.7645(13) 0.058(6) Uiso 1 1 d . . . . .
C48A C 1.16257(14) 0.83011(14) 0.13346(15) 0.0553(5) Uani 1 1 d . . . . .
H48A H 1.1742(16) 0.8501(16) 0.0901(14) 0.062(6) Uiso 1 1 d . . . . .
C48B C 1.17665(11) 1.34008(11) 0.66023(11) 0.0402(3) Uani 1 1 d . . . . .
H48B H 1.1918(14) 1.3675(14) 0.6219(12) 0.046(5) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1A O1A 1.9068(10) . ?
Cu1A O3A 1.9022(11) . ?
Cu1A N1A 1.9562(11) . ?
Cu1A N2A 1.9561(11) . ?
Cu1B O1B 1.9118(10) . ?
Cu1B O3B 1.9036(11) . ?
Cu1B N1B 1.9627(11) . ?
Cu1B N2B 1.9574(11) . ?
Cl1A C11A 1.7442(14) . ?
Cl1B C11B 1.7455(14) . ?
Cl2A C35A 1.7401(15) . ?
Cl2B C35B 1.7383(14) . ?
O1B C1B 1.2981(17) . ?
O1A C1A 1.2978(18) . ?
O2B C14B 1.2208(18) . ?
O2A C14A 1.2224(17) . ?
O3B C25B 1.2914(18) . ?
O3A C25A 1.2950(19) . ?
O4B C38B 1.2182(19) . ?
O4A C38A 1.217(2) . ?
N1A C7A 1.2994(19) . ?
N1A C8A 1.4287(17) . ?
N1B C7B 1.3021(18) . ?
N1B C8B 1.4247(17) . ?
N2A C31A 1.3137(18) . ?
N2A C32A 1.4252(17) . ?
N2B C31B 1.3113(18) . ?
N2B C32B 1.4289(16) . ?
C1A C2A 1.435(2) . ?
C1A C6A 1.4102(19) . ?
C1B C2B 1.434(2) . ?
C1B C6B 1.4142(19) . ?
C2A H2A 0.94(2) . ?
C2A C3A 1.352(2) . ?
C2B H2B 0.932(18) . ?
C2B C3B 1.351(2) . ?
C3A H3A 0.929(19) . ?
C3A C4A 1.424(2) . ?
C3B H3B 0.978(19) . ?
C3B C4B 1.427(2) . ?
C4A C5A 1.416(2) . ?
C4A C24A 1.413(2) . ?
C4B C5B 1.418(2) . ?
C4B C24B 1.411(2) . ?
C5A C6A 1.453(2) . ?
C5A C21A 1.411(2) . ?
C5B C6B 1.4561(19) . ?
C5B C21B 1.414(2) . ?
C6B C7B 1.4188(19) . ?
C6A C7A 1.4268(19) . ?
C7A H7A 0.953(17) . ?
C7B H7B 0.939(17) . ?
C8A C9A 1.386(2) . ?
C8A C13A 1.4007(19) . ?
C8B C9B 1.3868(19) . ?
C8B C13B 1.4005(19) . ?
C9A H9A 0.871(19) . ?
C9A C10A 1.383(2) . ?
C9B H9B 0.877(18) . ?
C9B C10B 1.384(2) . ?
C10A H10A 0.946(19) . ?
C10A C11A 1.381(2) . ?
C10B H10B 0.953(18) . ?
C10B C11B 1.383(2) . ?
C11A C12A 1.381(2) . ?
C11B C12B 1.388(2) . ?
C12A H12A 0.983(17) . ?
C12A C13A 1.3976(19) . ?
C12B H12B 0.972(18) . ?
C12B C13B 1.397(2) . ?
C13A C14A 1.5014(19) . ?
C13B C14B 1.5075(19) . ?
C14A C15A 1.491(2) . ?
C14B C15B 1.488(2) . ?
C15B C16B 1.388(2) . ?
C15B C20B 1.393(2) . ?
C15A C16A 1.389(2) . ?
C15A C20A 1.394(2) . ?
C16B H16B 0.98(2) . ?
C16B C17B 1.390(2) . ?
C16A H16A 0.98(2) . ?
C16A C17A 1.387(2) . ?
C17A H17A 1.03(2) . ?
C17A C18A 1.380(3) . ?
C17B H17B 1.04(3) . ?
C17B C18B 1.371(3) . ?
C18A H18A 0.88(3) . ?
C18A C19A 1.375(3) . ?
C18B H18B 0.90(2) . ?
C18B C19B 1.385(3) . ?
C19B H19B 1.01(3) . ?
C19B C20B 1.382(3) . ?
C19A H19A 0.95(3) . ?
C19A C20A 1.380(3) . ?
C20A H20A 0.94(2) . ?
C20B H20B 0.94(2) . ?
C21B H21B 0.984(19) . ?
C21B C22B 1.378(2) . ?
C21A H21A 0.94(2) . ?
C21A C22A 1.378(2) . ?
C22A H22A 0.98(2) . ?
C22A C23A 1.388(3) . ?
C22B H22B 0.95(2) . ?
C22B C23B 1.398(3) . ?
C23A H23A 0.96(2) . ?
C23A C24A 1.359(3) . ?
C23B H23B 0.99(2) . ?
C23B C24B 1.367(3) . ?
C24B H24B 0.956(19) . ?
C24A H24A 0.95(2) . ?
C25B C26B 1.440(2) . ?
C25B C30B 1.413(2) . ?
C25A C26A 1.444(2) . ?
C25A C30A 1.410(2) . ?
C26A H26A 0.94(2) . ?
C26A C27A 1.353(3) . ?
C26B H26B 0.96(2) . ?
C26B C27B 1.349(2) . ?
C27B H27B 0.95(2) . ?
C27B C28B 1.425(2) . ?
C27A H27A 0.97(2) . ?
C27A C28A 1.418(3) . ?
C28B C29B 1.4199(19) . ?
C28B C48B 1.417(2) . ?
C28A C29A 1.418(2) . ?
C28A C48A 1.428(3) . ?
C29A C30A 1.460(2) . ?
C29A C45A 1.409(2) . ?
C29B C30B 1.4558(19) . ?
C29B C45B 1.410(2) . ?
C30A C31A 1.415(2) . ?
C30B C31B 1.4185(19) . ?
C31B H31B 0.948(16) . ?
C31A H31A 0.957(17) . ?
C32B C33B 1.3935(19) . ?
C32B C37B 1.3947(19) . ?
C32A C33A 1.3954(19) . ?
C32A C37A 1.3976(19) . ?
C33B H33B 0.959(17) . ?
C33B C34B 1.386(2) . ?
C33A H33A 0.918(17) . ?
C33A C34A 1.382(2) . ?
C34A H34A 0.900(18) . ?
C34A C35A 1.388(2) . ?
C34B H34B 0.921(17) . ?
C34B C35B 1.386(2) . ?
C35A C36A 1.379(2) . ?
C35B C36B 1.381(2) . ?
C36B H36B 0.943(19) . ?
C36B C37B 1.3905(19) . ?
C36A H36A 0.949(19) . ?
C36A C37A 1.387(2) . ?
C37B C38B 1.5116(19) . ?
C37A C38A 1.5120(19) . ?
C38B C39B 1.486(2) . ?
C38A C39A 1.486(2) . ?
C39B C40B 1.390(2) . ?
C39B C44B 1.392(2) . ?
C39A C40A 1.393(2) . ?
C39A C44A 1.395(2) . ?
C40B H40B 0.957(19) . ?
C40B C41B 1.389(2) . ?
C40A H40A 0.94(2) . ?
C40A C41A 1.392(3) . ?
C41B H41B 0.92(2) . ?
C41B C42B 1.372(3) . ?
C41A H41A 0.91(2) . ?
C41A C42A 1.376(3) . ?
C42B H42B 0.97(3) . ?
C42B C43B 1.375(4) . ?
C42A H42A 0.86(2) . ?
C42A C43A 1.384(4) . ?
C43B H43B 0.87(3) . ?
C43B C44B 1.380(3) . ?
C43A H43A 0.92(2) . ?
C43A C44A 1.375(3) . ?
C44B H44B 0.95(2) . ?
C44A H44A 1.00(2) . ?
C45A H45A 1.04(2) . ?
C45A C46A 1.383(2) . ?
C45B H45B 0.993(19) . ?
C45B C46B 1.379(2) . ?
C46A H46A 1.04(2) . ?
C46A C47A 1.389(3) . ?
C46B H46B 1.00(2) . ?
C46B C47B 1.399(2) . ?
C47A H47A 0.96(3) . ?
C47A C48A 1.361(3) . ?
C47B H47B 0.96(2) . ?
C47B C48B 1.365(3) . ?
C48A H48A 0.95(2) . ?
C48B H48B 0.944(19) . ?

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
O1A Cu1A N1A 90.32(5) . . ?
O1A Cu1A N2A 91.14(4) . . ?
O3A Cu1A O1A 160.34(5) . . ?
O3A Cu1A N1A 90.59(5) . . ?
O3A Cu1A N2A 92.24(5) . . ?
N2A Cu1A N1A 167.37(5) . . ?
O1B Cu1B N1B 89.59(5) . . ?
O1B Cu1B N2B 91.38(4) . . ?
O3B Cu1B O1B 164.94(5) . . ?
O3B Cu1B N1B 89.16(5) . . ?
O3B Cu1B N2B 92.04(5) . . ?
N2B Cu1B N1B 171.65(5) . . ?
C1B O1B Cu1B 129.66(9) . . ?
C1A O1A Cu1A 129.91(9) . . ?
C25B O3B Cu1B 129.89(9) . . ?
C25A O3A Cu1A 128.97(9) . . ?
C7A N1A Cu1A 126.63(10) . . ?
C7A N1A C8A 116.03(11) . . ?
C8A N1A Cu1A 117.28(9) . . ?
C7B N1B Cu1B 126.09(9) . . ?
C7B N1B C8B 116.65(11) . . ?
C8B N1B Cu1B 117.17(9) . . ?
C31A N2A Cu1A 123.93(9) . . ?
C31A N2A C32A 115.03(11) . . ?
C32A N2A Cu1A 120.88(9) . . ?
C31B N2B Cu1B 124.18(9) . . ?
C31B N2B C32B 114.44(11) . . ?
C32B N2B Cu1B 121.28(8) . . ?
O1A C1A C2A 116.32(13) . . ?
O1A C1A C6A 124.87(13) . . ?
C6A C1A C2A 118.81(13) . . ?
O1B C1B C2B 116.49(12) . . ?
O1B C1B C6B 124.69(13) . . ?
C6B C1B C2B 118.81(13) . . ?
C1A C2A H2A 114.9(12) . . ?
C3A C2A C1A 121.22(15) . . ?
C3A C2A H2A 123.8(12) . . ?
C1B C2B H2B 116.3(11) . . ?
C3B C2B C1B 121.35(14) . . ?
C3B C2B H2B 122.3(11) . . ?
C2A C3A H3A 119.3(12) . . ?
C2A C3A C4A 121.75(14) . . ?
C4A C3A H3A 119.0(12) . . ?
C2B C3B H3B 120.3(11) . . ?
C2B C3B C4B 121.82(14) . . ?
C4B C3B H3B 117.9(11) . . ?
C5A C4A C3A 119.15(13) . . ?
C24A C4A C3A 120.60(15) . . ?
C24A C4A C5A 120.24(15) . . ?
C5B C4B C3B 119.08(13) . . ?
C24B C4B C3B 120.90(14) . . ?
C24B C4B C5B 120.02(14) . . ?
C4A C5A C6A 119.12(13) . . ?
C21A C5A C4A 116.72(14) . . ?
C21A C5A C6A 124.16(14) . . ?
C4B C5B C6B 119.10(13) . . ?
C21B C5B C4B 117.17(13) . . ?
C21B C5B C6B 123.73(13) . . ?
C1B C6B C5B 119.81(12) . . ?
C1B C6B C7B 120.36(12) . . ?
C7B C6B C5B 119.52(12) . . ?
C1A C6A C5A 119.92(13) . . ?
C1A C6A C7A 120.51(13) . . ?
C7A C6A C5A 119.55(13) . . ?
N1A C7A C6A 126.75(13) . . ?
N1A C7A H7A 117.7(10) . . ?
C6A C7A H7A 115.5(10) . . ?
N1B C7B C6B 126.64(12) . . ?
N1B C7B H7B 116.6(10) . . ?
C6B C7B H7B 116.7(10) . . ?
C9A C8A N1A 119.24(12) . . ?
C9A C8A C13A 120.08(13) . . ?
C13A C8A N1A 120.69(12) . . ?
C9B C8B N1B 120.01(12) . . ?
C9B C8B C13B 120.20(13) . . ?
C13B C8B N1B 119.79(12) . . ?
C8A C9A H9A 118.8(12) . . ?
C10A C9A C8A 120.92(14) . . ?
C10A C9A H9A 120.2(12) . . ?
C8B C9B H9B 119.1(11) . . ?
C10B C9B C8B 120.67(14) . . ?
C10B C9B H9B 120.2(11) . . ?
C9A C10A H10A 121.7(11) . . ?
C11A C10A C9A 118.77(14) . . ?
C11A C10A H10A 119.4(11) . . ?
C9B C10B H10B 121.4(10) . . ?
C11B C10B C9B 118.89(13) . . ?
C11B C10B H10B 119.7(10) . . ?
C10A C11A Cl1A 119.01(11) . . ?
C10A C11A C12A 121.53(13) . . ?
C12A C11A Cl1A 119.45(11) . . ?
C10B C11B Cl1B 118.70(11) . . ?
C10B C11B C12B 121.64(13) . . ?
C12B C11B Cl1B 119.64(11) . . ?
C11A C12A H12A 121.0(10) . . ?
C11A C12A C13A 119.79(13) . . ?
C13A C12A H12A 119.1(10) . . ?
C11B C12B H12B 121.2(11) . . ?
C11B C12B C13B 119.31(13) . . ?
C13B C12B H12B 119.4(11) . . ?
C8A C13A C14A 121.16(12) . . ?
C12A C13A C8A 118.81(13) . . ?
C12A C13A C14A 119.99(12) . . ?
C8B C13B C14B 119.68(12) . . ?
C12B C13B C8B 119.19(13) . . ?
C12B C13B C14B 121.12(12) . . ?
O2A C14A C13A 120.69(13) . . ?
O2A C14A C15A 120.38(13) . . ?
C15A C14A C13A 118.92(12) . . ?
O2B C14B C13B 120.24(13) . . ?
O2B C14B C15B 119.90(13) . . ?
C15B C14B C13B 119.78(12) . . ?
C16B C15B C14B 123.08(13) . . ?
C16B C15B C20B 118.70(15) . . ?
C20B C15B C14B 118.06(14) . . ?
C16A C15A C14A 122.14(13) . . ?
C16A C15A C20A 118.90(15) . . ?
C20A C15A C14A 118.81(14) . . ?
C15B C16B H16B 119.3(12) . . ?
C15B C16B C17B 120.98(17) . . ?
C17B C16B H16B 119.7(13) . . ?
C15A C16A H16A 118.2(12) . . ?
C17A C16A C15A 120.84(16) . . ?
C17A C16A H16A 120.9(12) . . ?
C16A C17A H17A 120.4(12) . . ?
C18A C17A C16A 119.36(18) . . ?
C18A C17A H17A 120.2(12) . . ?
C16B C17B H17B 122.1(15) . . ?
C18B C17B C16B 119.7(2) . . ?
C18B C17B H17B 118.2(15) . . ?
C17A C18A H18A 119.8(17) . . ?
C19A C18A C17A 120.34(17) . . ?
C19A C18A H18A 119.9(17) . . ?
C17B C18B H18B 121.9(16) . . ?
C17B C18B C19B 119.97(18) . . ?
C19B C18B H18B 118.2(15) . . ?
C18B C19B H19B 120.8(15) . . ?
C20B C19B C18B 120.55(18) . . ?
C20B C19B H19B 118.6(15) . . ?
C18A C19A H19A 119.1(17) . . ?
C18A C19A C20A 120.62(18) . . ?
C20A C19A H19A 120.2(17) . . ?
C15A C20A H20A 118.5(12) . . ?
C19A C20A C15A 119.92(17) . . ?
C19A C20A H20A 121.6(12) . . ?
C15B C20B H20B 119.7(13) . . ?
C19B C20B C15B 120.06(18) . . ?
C19B C20B H20B 120.3(13) . . ?
C5B C21B H21B 121.7(11) . . ?
C22B C21B C5B 121.56(15) . . ?
C22B C21B H21B 116.8(11) . . ?
C5A C21A H21A 120.3(14) . . ?
C22A C21A C5A 121.51(17) . . ?
C22A C21A H21A 118.2(14) . . ?
C21A C22A H22A 117.3(13) . . ?
C21A C22A C23A 121.08(18) . . ?
C23A C22A H22A 121.5(13) . . ?
C21B C22B H22B 119.0(12) . . ?
C21B C22B C23B 120.65(16) . . ?
C23B C22B H22B 120.3(12) . . ?
C22A C23A H23A 121.3(12) . . ?
C24A C23A C22A 119.18(16) . . ?
C24A C23A H23A 119.5(12) . . ?
C22B C23B H23B 121.2(12) . . ?
C24B C23B C22B 119.34(15) . . ?
C24B C23B H23B 119.4(12) . . ?
C4B C24B H24B 116.2(11) . . ?
C23B C24B C4B 121.25(16) . . ?
C23B C24B H24B 122.5(11) . . ?
C4A C24A H24A 115.3(12) . . ?
C23A C24A C4A 121.25(17) . . ?
C23A C24A H24A 123.4(12) . . ?
O3B C25B C26B 117.04(13) . . ?
O3B C25B C30B 124.41(13) . . ?
C30B C25B C26B 118.53(14) . . ?
O3A C25A C26A 117.03(15) . . ?
O3A C25A C30A 124.59(13) . . ?
C30A C25A C26A 118.36(15) . . ?
C25A C26A H26A 114.0(12) . . ?
C27A C26A C25A 120.84(18) . . ?
C27A C26A H26A 125.1(12) . . ?
C25B C26B H26B 115.2(12) . . ?
C27B C26B C25B 121.21(15) . . ?
C27B C26B H26B 123.6(12) . . ?
C26B C27B H27B 118.7(14) . . ?
C26B C27B C28B 122.07(14) . . ?
C28B C27B H27B 119.3(14) . . ?
C26A C27A H27A 117.0(14) . . ?
C26A C27A C28A 122.54(16) . . ?
C28A C27A H27A 120.3(14) . . ?
C29B C28B C27B 119.07(14) . . ?
C48B C28B C27B 121.01(14) . . ?
C48B C28B C29B 119.91(14) . . ?
C27A C28A C29A 119.10(15) . . ?
C27A C28A C48A 121.49(17) . . ?
C29A C28A C48A 119.41(18) . . ?
C28A C29A C30A 118.65(15) . . ?
C45A C29A C28A 117.51(15) . . ?
C45A C29A C30A 123.84(14) . . ?
C28B C29B C30B 118.87(13) . . ?
C45B C29B C28B 117.17(13) . . ?
C45B C29B C30B 123.96(12) . . ?
C25A C30A C29A 120.50(13) . . ?
C25A C30A C31A 121.17(13) . . ?
C31A C30A C29A 118.16(13) . . ?
C25B C30B C29B 120.21(12) . . ?
C25B C30B C31B 121.13(13) . . ?
C31B C30B C29B 118.57(12) . . ?
N2B C31B C30B 128.02(13) . . ?
N2B C31B H31B 117.9(9) . . ?
C30B C31B H31B 114.1(10) . . ?
N2A C31A C30A 127.74(13) . . ?
N2A C31A H31A 117.8(9) . . ?
C30A C31A H31A 114.3(9) . . ?
C33B C32B N2B 119.55(12) . . ?
C33B C32B C37B 119.56(12) . . ?
C37B C32B N2B 120.87(12) . . ?
C33A C32A N2A 119.41(12) . . ?
C33A C32A C37A 119.18(12) . . ?
C37A C32A N2A 121.38(12) . . ?
C32B C33B H33B 119.6(10) . . ?
C34B C33B C32B 120.73(13) . . ?
C34B C33B H33B 119.7(10) . . ?
C32A C33A H33A 119.9(10) . . ?
C34A C33A C32A 121.10(13) . . ?
C34A C33A H33A 119.0(10) . . ?
C33A C34A H34A 124.1(11) . . ?
C33A C34A C35A 118.71(13) . . ?
C35A C34A H34A 117.2(11) . . ?
C33B C34B H34B 124.6(10) . . ?
C33B C34B C35B 118.72(13) . . ?
C35B C34B H34B 116.7(10) . . ?
C34A C35A Cl2A 119.81(12) . . ?
C36A C35A Cl2A 119.02(11) . . ?
C36A C35A C34A 121.16(13) . . ?
C34B C35B Cl2B 119.75(11) . . ?
C36B C35B Cl2B 118.70(12) . . ?
C36B C35B C34B 121.53(13) . . ?
C35B C36B H36B 122.2(11) . . ?
C35B C36B C37B 119.48(14) . . ?
C37B C36B H36B 118.2(11) . . ?
C35A C36A H36A 119.8(11) . . ?
C35A C36A C37A 120.06(13) . . ?
C37A C36A H36A 120.1(11) . . ?
C32B C37B C38B 122.26(12) . . ?
C36B C37B C32B 119.81(13) . . ?
C36B C37B C38B 117.82(12) . . ?
C32A C37A C38A 123.96(12) . . ?
C36A C37A C32A 119.63(13) . . ?
C36A C37A C38A 116.37(12) . . ?
O4B C38B C37B 120.67(14) . . ?
O4B C38B C39B 122.00(13) . . ?
C39B C38B C37B 117.24(12) . . ?
O4A C38A C37A 120.07(14) . . ?
O4A C38A C39A 121.62(14) . . ?
C39A C38A C37A 118.10(13) . . ?
C40B C39B C38B 122.06(13) . . ?
C40B C39B C44B 119.37(16) . . ?
C44B C39B C38B 118.55(16) . . ?
C40A C39A C38A 121.67(14) . . ?
C40A C39A C44A 119.56(17) . . ?
C44A C39A C38A 118.73(16) . . ?
C39B C40B H40B 118.9(12) . . ?
C41B C40B C39B 120.09(17) . . ?
C41B C40B H40B 121.0(12) . . ?
C39A C40A H40A 120.2(12) . . ?
C41A C40A C39A 119.71(17) . . ?
C41A C40A H40A 120.1(12) . . ?
C40B C41B H41B 117.2(14) . . ?
C42B C41B C40B 119.9(2) . . ?
C42B C41B H41B 122.9(14) . . ?
C40A C41A H41A 119.7(14) . . ?
C42A C41A C40A 120.1(2) . . ?
C42A C41A H41A 120.2(13) . . ?
C41B C42B H42B 117.1(16) . . ?
C41B C42B C43B 120.3(2) . . ?
C43B C42B H42B 122.7(16) . . ?
C41A C42A H42A 119.5(16) . . ?
C41A C42A C43A 120.2(2) . . ?
C43A C42A H42A 120.2(16) . . ?
C42B C43B H43B 120(2) . . ?
C42B C43B C44B 120.6(2) . . ?
C44B C43B H43B 120(2) . . ?
C42A C43A H43A 123.3(15) . . ?
C44A C43A C42A 120.3(2) . . ?
C44A C43A H43A 116.4(16) . . ?
C39B C44B H44B 118.5(14) . . ?
C43B C44B C39B 119.7(2) . . ?
C43B C44B H44B 121.6(14) . . ?
C39A C44A H44A 119.1(13) . . ?
C43A C44A C39A 120.0(2) . . ?
C43A C44A H44A 120.9(13) . . ?
C29A C45A H45A 120.7(13) . . ?
C46A C45A C29A 121.54(17) . . ?
C46A C45A H45A 117.8(13) . . ?
C29B C45B H45B 120.9(11) . . ?
C46B C45B C29B 121.66(14) . . ?
C46B C45B H45B 117.4(11) . . ?
C45A C46A H46A 120.6(13) . . ?
C45A C46A C47A 120.65(19) . . ?
C47A C46A H46A 118.7(13) . . ?
C45B C46B H46B 120.0(12) . . ?
C45B C46B C47B 120.75(15) . . ?
C47B C46B H46B 119.2(12) . . ?
C46A C47A H47A 121.1(15) . . ?
C48A C47A C46A 119.78(17) . . ?
C48A C47A H47A 119.1(15) . . ?
C46B C47B H47B 118.4(13) . . ?
C48B C47B C46B 119.23(15) . . ?
C48B C47B H47B 122.3(12) . . ?
C28A C48A H48A 113.2(14) . . ?
C47A C48A C28A 121.10(18) . . ?
C47A C48A H48A 125.6(14) . . ?
C28B C48B H48B 115.7(12) . . ?
C47B C48B C28B 121.28(15) . . ?
C47B C48B H48B 123.0(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
Cu1A O1A C1A C2A 170.98(11) . . . . ?
Cu1A O1A C1A C6A -9.3(2) . . . . ?
Cu1A O3A C25A C26A 174.37(12) . . . . ?
Cu1A O3A C25A C30A -7.4(2) . . . . ?
Cu1A N1A C7A C6A 2.3(2) . . . . ?
Cu1A N1A C8A C9A 104.55(14) . . . . ?
Cu1A N1A C8A C13A -75.41(15) . . . . ?
Cu1A N2A C31A C30A -4.0(2) . . . . ?
Cu1A N2A C32A C33A -47.65(16) . . . . ?
Cu1A N2A C32A C37A 134.43(11) . . . . ?
Cu1B O1B C1B C2B 173.71(10) . . . . ?
Cu1B O1B C1B C6B -7.5(2) . . . . ?
Cu1B O3B C25B C26B 179.87(11) . . . . ?
Cu1B O3B C25B C30B -1.7(2) . . . . ?
Cu1B N1B C7B C6B 9.1(2) . . . . ?
Cu1B N1B C8B C9B 110.38(13) . . . . ?
Cu1B N1B C8B C13B -69.77(14) . . . . ?
Cu1B N2B C31B C30B -3.1(2) . . . . ?
Cu1B N2B C32B C33B -53.64(15) . . . . ?
Cu1B N2B C32B C37B 127.81(11) . . . . ?
Cl1A C11A C12A C13A 178.46(11) . . . . ?
Cl1B C11B C12B C13B 176.04(11) . . . . ?
Cl2A C35A C36A C37A 179.76(12) . . . . ?
Cl2B C35B C36B C37B -179.25(12) . . . . ?
O1B C1B C2B C3B 179.60(14) . . . . ?
O1B C1B C6B C5B 179.18(13) . . . . ?
O1B C1B C6B C7B -7.3(2) . . . . ?
O1A C1A C2A C3A 179.84(16) . . . . ?
O1A C1A C6A C5A -178.40(14) . . . . ?
O1A C1A C6A C7A -0.2(2) . . . . ?
O2B C14B C15B C16B -170.73(17) . . . . ?
O2B C14B C15B C20B 4.5(2) . . . . ?
O2A C14A C15A C16A -153.66(15) . . . . ?
O2A C14A C15A C20A 21.8(2) . . . . ?
O3B C25B C26B C27B 179.65(16) . . . . ?
O3B C25B C30B C29B 179.39(13) . . . . ?
O3B C25B C30B C31B -4.1(2) . . . . ?
O3A C25A C26A C27A 179.49(17) . . . . ?
O3A C25A C30A C29A 179.91(14) . . . . ?
O3A C25A C30A C31A -4.9(2) . . . . ?
O4B C38B C39B C40B -177.14(14) . . . . ?
O4B C38B C39B C44B 4.4(2) . . . . ?
O4A C38A C39A C40A -175.90(15) . . . . ?
O4A C38A C39A C44A 6.6(2) . . . . ?
N1A C8A C9A C10A 178.52(14) . . . . ?
N1A C8A C13A C12A -176.72(13) . . . . ?
N1A C8A C13A C14A 5.6(2) . . . . ?
N1B C8B C9B C10B 177.93(13) . . . . ?
N1B C8B C13B C12B -177.34(12) . . . . ?
N1B C8B C13B C14B 1.92(19) . . . . ?
N2A C32A C33A C34A -174.65(13) . . . . ?
N2A C32A C37A C36A 173.22(13) . . . . ?
N2A C32A C37A C38A -9.3(2) . . . . ?
N2B C32B C33B C34B -174.66(13) . . . . ?
N2B C32B C37B C36B 174.19(13) . . . . ?
N2B C32B C37B C38B -9.5(2) . . . . ?
C1A C2A C3A C4A -1.8(3) . . . . ?
C1A C6A C7A N1A 3.6(2) . . . . ?
C1B C2B C3B C4B 0.4(2) . . . . ?
C1B C6B C7B N1B 6.1(2) . . . . ?
C2A C1A C6A C5A 1.3(2) . . . . ?
C2A C1A C6A C7A 179.54(14) . . . . ?
C2A C3A C4A C5A 2.0(2) . . . . ?
C2A C3A C4A C24A -177.36(16) . . . . ?
C2B C1B C6B C5B -2.09(19) . . . . ?
C2B C1B C6B C7B 171.48(13) . . . . ?
C2B C3B C4B C5B -0.3(2) . . . . ?
C2B C3B C4B C24B -179.76(15) . . . . ?
C3A C4A C5A C6A -0.5(2) . . . . ?
C3A C4A C5A C21A -179.97(15) . . . . ?
C3A C4A C24A C23A 178.96(16) . . . . ?
C3B C4B C5B C6B -1.08(19) . . . . ?
C3B C4B C5B C21B 179.14(13) . . . . ?
C3B C4B C24B C23B 179.84(15) . . . . ?
C4A C5A C6A C1A -1.1(2) . . . . ?
C4A C5A C6A C7A -179.34(13) . . . . ?
C4A C5A C21A C22A 1.3(2) . . . . ?
C4B C5B C6B C1B 2.26(19) . . . . ?
C4B C5B C6B C7B -171.36(12) . . . . ?
C4B C5B C21B C22B 1.7(2) . . . . ?
C5A C4A C24A C23A -0.3(2) . . . . ?
C5A C6A C7A N1A -178.20(13) . . . . ?
C5A C21A C22A C23A -0.9(3) . . . . ?
C5B C4B C24B C23B 0.3(2) . . . . ?
C5B C6B C7B N1B 179.68(13) . . . . ?
C5B C21B C22B C23B -1.0(2) . . . . ?
C6B C1B C2B C3B 0.8(2) . . . . ?
C6B C5B C21B C22B -178.06(14) . . . . ?
C6A C1A C2A C3A 0.1(2) . . . . ?
C6A C5A C21A C22A -178.17(16) . . . . ?
C7A N1A C8A C9A -72.79(18) . . . . ?
C7A N1A C8A C13A 107.25(15) . . . . ?
C7B N1B C8B C9B -66.34(17) . . . . ?
C7B N1B C8B C13B 113.50(14) . . . . ?
C8A N1A C7A C6A 179.39(13) . . . . ?
C8A C9A C10A C11A -1.5(2) . . . . ?
C8A C13A C14A O2A 37.5(2) . . . . ?
C8A C13A C14A C15A -142.64(14) . . . . ?
C8B N1B C7B C6B -174.52(13) . . . . ?
C8B C9B C10B C11B -0.8(2) . . . . ?
C8B C13B C14B O2B 48.0(2) . . . . ?
C8B C13B C14B C15B -128.60(14) . . . . ?
C9A C8A C13A C12A 3.3(2) . . . . ?
C9A C8A C13A C14A -174.38(14) . . . . ?
C9A C10A C11A Cl1A -176.63(12) . . . . ?
C9A C10A C11A C12A 2.6(2) . . . . ?
C9B C8B C13B C12B 2.5(2) . . . . ?
C9B C8B C13B C14B -178.23(13) . . . . ?
C9B C10B C11B Cl1B -175.45(12) . . . . ?
C9B C10B C11B C12B 2.9(2) . . . . ?
C10A C11A C12A C13A -0.8(2) . . . . ?
C10B C11B C12B C13B -2.3(2) . . . . ?
C11A C12A C13A C8A -2.2(2) . . . . ?
C11A C12A C13A C14A 175.55(13) . . . . ?
C11B C12B C13B C8B -0.5(2) . . . . ?
C11B C12B C13B C14B -179.70(13) . . . . ?
C12A C13A C14A O2A -140.18(15) . . . . ?
C12A C13A C14A C15A 39.69(19) . . . . ?
C12B C13B C14B O2B -132.72(16) . . . . ?
C12B C13B C14B C15B 50.64(19) . . . . ?
C13A C8A C9A C10A -1.5(2) . . . . ?
C13A C14A C15A C16A 26.5(2) . . . . ?
C13A C14A C15A C20A -158.02(14) . . . . ?
C13B C8B C9B C10B -1.9(2) . . . . ?
C13B C14B C15B C16B 5.9(2) . . . . ?
C13B C14B C15B C20B -178.81(15) . . . . ?
C14A C15A C16A C17A 176.75(15) . . . . ?
C14A C15A C20A C19A -177.71(16) . . . . ?
C14B C15B C16B C17B 176.86(18) . . . . ?
C14B C15B C20B C19B -175.27(18) . . . . ?
C15B C16B C17B C18B -2.0(4) . . . . ?
C15A C16A C17A C18A 0.3(3) . . . . ?
C16B C15B C20B C19B 0.2(3) . . . . ?
C16B C17B C18B C19B 0.6(4) . . . . ?
C16A C15A C20A C19A -2.1(3) . . . . ?
C16A C17A C18A C19A -1.0(3) . . . . ?
C17A C18A C19A C20A 0.1(3) . . . . ?
C17B C18B C19B C20B 1.2(4) . . . . ?
C18A C19A C20A C15A 1.4(3) . . . . ?
C18B C19B C20B C15B -1.6(3) . . . . ?
C20A C15A C16A C17A 1.2(2) . . . . ?
C20B C15B C16B C17B 1.6(3) . . . . ?
C21B C5B C6B C1B -177.97(13) . . . . ?
C21B C5B C6B C7B 8.4(2) . . . . ?
C21B C22B C23B C24B -0.1(2) . . . . ?
C21A C5A C6A C1A 178.34(15) . . . . ?
C21A C5A C6A C7A 0.1(2) . . . . ?
C21A C22A C23A C24A -0.1(3) . . . . ?
C22A C23A C24A C4A 0.7(3) . . . . ?
C22B C23B C24B C4B 0.4(2) . . . . ?
C24B C4B C5B C6B 178.43(13) . . . . ?
C24B C4B C5B C21B -1.4(2) . . . . ?
C24A C4A C5A C6A 178.83(13) . . . . ?
C24A C4A C5A C21A -0.7(2) . . . . ?
C25B C26B C27B C28B 0.3(3) . . . . ?
C25B C30B C31B N2B 6.8(2) . . . . ?
C25A C26A C27A C28A 0.0(3) . . . . ?
C25A C30A C31A N2A 10.9(2) . . . . ?
C26A C25A C30A C29A -1.9(2) . . . . ?
C26A C25A C30A C31A 173.30(15) . . . . ?
C26A C27A C28A C29A -0.4(3) . . . . ?
C26A C27A C28A C48A 179.07(18) . . . . ?
C26B C25B C30B C29B -2.2(2) . . . . ?
C26B C25B C30B C31B 174.26(14) . . . . ?
C26B C27B C28B C29B -0.6(2) . . . . ?
C26B C27B C28B C48B 178.74(16) . . . . ?
C27B C28B C29B C30B -0.5(2) . . . . ?
C27B C28B C29B C45B 178.75(14) . . . . ?
C27B C28B C48B C47B -178.78(15) . . . . ?
C27A C28A C29A C30A -0.4(2) . . . . ?
C27A C28A C29A C45A 178.71(15) . . . . ?
C27A C28A C48A C47A -178.42(17) . . . . ?
C28B C29B C30B C25B 1.91(19) . . . . ?
C28B C29B C30B C31B -174.65(12) . . . . ?
C28B C29B C45B C46B 0.4(2) . . . . ?
C28A C29A C30A C25A 1.5(2) . . . . ?
C28A C29A C30A C31A -173.83(13) . . . . ?
C28A C29A C45A C46A 0.6(2) . . . . ?
C29A C28A C48A C47A 1.0(2) . . . . ?
C29A C30A C31A N2A -173.78(13) . . . . ?
C29A C45A C46A C47A -0.7(3) . . . . ?
C29B C28B C48B C47B 0.5(2) . . . . ?
C29B C30B C31B N2B -176.72(13) . . . . ?
C29B C45B C46B C47B -0.2(2) . . . . ?
C30A C25A C26A C27A 1.2(3) . . . . ?
C30A C29A C45A C46A 179.61(15) . . . . ?
C30B C25B C26B C27B 1.1(3) . . . . ?
C30B C29B C45B C46B 179.65(14) . . . . ?
C31B N2B C32B C33B 122.77(13) . . . . ?
C31B N2B C32B C37B -55.77(17) . . . . ?
C31A N2A C32A C33A 127.90(14) . . . . ?
C31A N2A C32A C37A -50.02(18) . . . . ?
C32B N2B C31B C30B -179.42(13) . . . . ?
C32B C33B C34B C35B -0.6(2) . . . . ?
C32B C37B C38B O4B 105.14(17) . . . . ?
C32B C37B C38B C39B -78.18(17) . . . . ?
C32A N2A C31A C30A -179.41(13) . . . . ?
C32A C33A C34A C35A 0.2(2) . . . . ?
C32A C37A C38A O4A 110.46(17) . . . . ?
C32A C37A C38A C39A -74.74(18) . . . . ?
C33B C32B C37B C36B -4.3(2) . . . . ?
C33B C32B C37B C38B 171.93(13) . . . . ?
C33B C34B C35B Cl2B 178.80(11) . . . . ?
C33B C34B C35B C36B -2.2(2) . . . . ?
C33A C32A C37A C36A -4.7(2) . . . . ?
C33A C32A C37A C38A 172.76(13) . . . . ?
C33A C34A C35A Cl2A 178.84(11) . . . . ?
C33A C34A C35A C36A -2.4(2) . . . . ?
C34A C35A C36A C37A 1.0(2) . . . . ?
C34B C35B C36B C37B 1.8(2) . . . . ?
C35A C36A C37A C32A 2.6(2) . . . . ?
C35A C36A C37A C38A -175.06(14) . . . . ?
C35B C36B C37B C32B 1.6(2) . . . . ?
C35B C36B C37B C38B -174.89(14) . . . . ?
C36B C37B C38B O4B -78.51(19) . . . . ?
C36B C37B C38B C39B 98.17(16) . . . . ?
C36A C37A C38A O4A -72.01(19) . . . . ?
C36A C37A C38A C39A 102.79(16) . . . . ?
C37B C32B C33B C34B 3.9(2) . . . . ?
C37B C38B C39B C40B 6.2(2) . . . . ?
C37B C38B C39B C44B -172.25(14) . . . . ?
C37A C32A C33A C34A 3.3(2) . . . . ?
C37A C38A C39A C40A 9.4(2) . . . . ?
C37A C38A C39A C44A -168.08(14) . . . . ?
C38B C39B C40B C41B -179.47(14) . . . . ?
C38B C39B C44B C43B 178.62(18) . . . . ?
C38A C39A C40A C41A -179.37(15) . . . . ?
C38A C39A C44A C43A 178.29(17) . . . . ?
C39B C40B C41B C42B 0.9(3) . . . . ?
C39A C40A C41A C42A 1.5(3) . . . . ?
C40B C39B C44B C43B 0.1(3) . . . . ?
C40B C41B C42B C43B 0.2(3) . . . . ?
C40A C39A C44A C43A 0.8(3) . . . . ?
C40A C41A C42A C43A 0.2(3) . . . . ?
C41B C42B C43B C44B -1.1(4) . . . . ?
C41A C42A C43A C44A -1.3(3) . . . . ?
C42B C43B C44B C39B 1.0(3) . . . . ?
C42A C43A C44A C39A 0.9(3) . . . . ?
C44B C39B C40B C41B -1.0(2) . . . . ?
C44A C39A C40A C41A -1.9(2) . . . . ?
C45A C29A C30A C25A -177.48(14) . . . . ?
C45A C29A C30A C31A 7.2(2) . . . . ?
C45A C46A C47A C48A 0.9(3) . . . . ?
C45B C29B C30B C25B -177.29(13) . . . . ?
C45B C29B C30B C31B 6.2(2) . . . . ?
C45B C46B C47B C48B 0.2(2) . . . . ?
C46A C47A C48A C28A -1.1(3) . . . . ?
C46B C47B C48B C28B -0.3(2) . . . . ?
C48A C28A C29A C30A -179.82(14) . . . . ?
C48A C28A C29A C45A -0.8(2) . . . . ?
C48B C28B C29B C30B -179.84(13) . . . . ?
C48B C28B C29B C45B -0.6(2) . . . . ?

_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 2.659
_oxdiff_exptl_absorpt_empirical_full_min 0.670
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
####################################################################### 
# 
# 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_cul147
_database_code_depnum_ccdc_archive 'CCDC 2425914'
loop_
_audit_author_name
_audit_author_address
'Christoph Janiak'
;University of Duesseldorf
Germany
;
_audit_update_record             
;
2025-02-21 deposited with the CCDC.	2025-06-03 downloaded from the CCDC.
;
_audit_creation_date             2025-02-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
Bis[(E)-2-(((2-benzoylphenyl)imino)methyl)phenolato-κ²N,O]copper(II)
;
_chemical_formula_moiety         'C40 H28 Cu N2 O4'
_chemical_formula_sum            'C40 H28 Cu N2 O4'
_chemical_formula_weight         664.18
_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'
Cu Cu -1.9646 0.5888 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4841(2)
_cell_length_b                   10.2724(3)
_cell_length_c                   10.9070(2)
_cell_angle_alpha                104.192(2)
_cell_angle_beta                 107.674(2)
_cell_angle_gamma                111.408(3)
_cell_volume                     772.33(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    13832
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      77.6890
_cell_measurement_theta_min      4.6310
_shelx_estimated_absorpt_T_max   0.820
_shelx_estimated_absorpt_T_min   0.394
_exptl_absorpt_coefficient_mu    1.378
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.357
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.90a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             343
_exptl_crystal_size_max          0.83
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19558
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.047
_diffrn_reflns_theta_min         4.646
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2860
_reflns_number_total             3044
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3044
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.086
_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)+(0.0272P)²+0.6970P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0896
_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:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Cu1 Cu 0.5000 0.5000 0.5000 0.02358(12) Uani 1 2 d S . P . .
O1 O 0.66143(19) 0.42700(15) 0.57862(15) 0.0300(3) Uani 1 1 d . . . . .
O2 O 0.2050(2) 0.10490(19) 0.16450(16) 0.0435(4) Uani 1 1 d . . . . .
N1 N 0.2718(2) 0.30480(17) 0.44504(16) 0.0248(3) Uani 1 1 d . . . . .
C1 C 0.6238(3) 0.3079(2) 0.61130(18) 0.0242(4) Uani 1 1 d . . . . .
C2 C 0.7748(3) 0.2875(2) 0.6852(2) 0.0282(4) Uani 1 1 d . . . . .
H2 H 0.8994 0.3579 0.7069 0.034 Uiso 1 1 calc R U . . .
C3 C 0.7456(3) 0.1679(2) 0.7264(2) 0.0294(4) Uani 1 1 d . . . . .
H3 H 0.8500 0.1579 0.7775 0.035 Uiso 1 1 calc R U . . .
C4 C 0.5631(3) 0.0606(2) 0.6938(2) 0.0305(4) Uani 1 1 d . . . . .
H4 H 0.5436 -0.0206 0.7243 0.037 Uiso 1 1 calc R U . . .
C5 C 0.4135(3) 0.0744(2) 0.6177(2) 0.0277(4) Uani 1 1 d . . . . .
H5 H 0.2896 0.0000 0.5929 0.033 Uiso 1 1 calc R U . . .
C6 C 0.4391(3) 0.1972(2) 0.57477(19) 0.0242(4) Uani 1 1 d . . . . .
C7 C 0.2757(3) 0.1993(2) 0.48972(19) 0.0256(4) Uani 1 1 d . . . . .
H7 H 0.1577 0.1151 0.4630 0.031 Uiso 1 1 calc R U . . .
C8 C 0.0880(3) 0.2765(2) 0.3550(2) 0.0264(4) Uani 1 1 d . . . . .
C9 C -0.0249(3) 0.3060(2) 0.4143(2) 0.0327(4) Uani 1 1 d . . . . .
H9 H 0.0178 0.3417 0.5132 0.039 Uiso 1 1 calc R U . . .
C10 C -0.1997(3) 0.2839(2) 0.3300(2) 0.0361(5) Uani 1 1 d . . . . .
H10 H -0.2766 0.3040 0.3712 0.043 Uiso 1 1 calc R U . . .
C11 C -0.2625(3) 0.2324(2) 0.1857(2) 0.0369(5) Uani 1 1 d . . . . .
H11 H -0.3836 0.2149 0.1278 0.044 Uiso 1 1 calc R U . . .
C12 C -0.1479(3) 0.2064(2) 0.1259(2) 0.0330(4) Uani 1 1 d . . . . .
H12 H -0.1897 0.1739 0.0272 0.040 Uiso 1 1 calc R U . . .
C13 C 0.0282(3) 0.2276(2) 0.2099(2) 0.0279(4) Uani 1 1 d . . . . .
C14 C 0.1468(3) 0.1930(2) 0.1424(2) 0.0296(4) Uani 1 1 d . . . . .
C15 C 0.1888(3) 0.2684(2) 0.0473(2) 0.0283(4) Uani 1 1 d . . . . .
C16 C 0.1799(3) 0.4035(2) 0.0569(2) 0.0300(4) Uani 1 1 d . . . . .
H16 H 0.1416 0.4464 0.1225 0.036 Uiso 1 1 calc R U . . .
C17 C 0.2266(3) 0.4750(3) -0.0284(2) 0.0368(5) Uani 1 1 d . . . . .
H17 H 0.2228 0.5680 -0.0199 0.044 Uiso 1 1 calc R U . . .
C18 C 0.2786(3) 0.4116(3) -0.1258(3) 0.0431(5) Uani 1 1 d . . . . .
H18 H 0.3091 0.4602 -0.1852 0.052 Uiso 1 1 calc R U . . .
C19 C 0.2863(3) 0.2769(3) -0.1371(2) 0.0433(5) Uani 1 1 d . . . . .
H19 H 0.3212 0.2332 -0.2048 0.052 Uiso 1 1 calc R U . . .
C20 C 0.2438(3) 0.2059(2) -0.0507(2) 0.0348(5) Uani 1 1 d . . . . .
H20 H 0.2519 0.1147 -0.0577 0.042 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
Cu1 O1 1.8776(13) 2_666 ?
Cu1 O1 1.8776(13) . ?
Cu1 N1 2.0002(15) 2_666 ?
Cu1 N1 2.0002(15) . ?
O1 C1 1.313(2) . ?
O2 C14 1.217(2) . ?
N1 C7 1.299(2) . ?
N1 C8 1.442(2) . ?
C1 C2 1.410(3) . ?
C1 C6 1.416(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.402(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.367(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.417(2) . ?
C6 C7 1.426(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.385(3) . ?
C8 C13 1.397(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.397(3) . ?
C13 C14 1.504(3) . ?
C14 C15 1.490(3) . ?
C15 C16 1.397(3) . ?
C15 C20 1.399(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(3) . ?
C20 H20 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
O1 Cu1 O1 180.00(6) 2_666 . ?
O1 Cu1 N1 91.91(6) . . ?
O1 Cu1 N1 88.09(6) . 2_666 ?
O1 Cu1 N1 88.09(6) 2_666 . ?
O1 Cu1 N1 91.91(6) 2_666 2_666 ?
N1 Cu1 N1 180.0 . 2_666 ?
C1 O1 Cu1 129.48(12) . . ?
C7 N1 Cu1 123.86(13) . . ?
C7 N1 C8 115.75(15) . . ?
C8 N1 Cu1 120.35(11) . . ?
O1 C1 C2 118.42(17) . . ?
O1 C1 C6 123.58(17) . . ?
C2 C1 C6 117.99(16) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.36(18) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.68(18) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.15(17) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.50(18) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C5 119.24(17) . . ?
C1 C6 C7 122.64(16) . . ?
C5 C6 C7 118.04(17) . . ?
N1 C7 C6 126.59(17) . . ?
N1 C7 H7 116.7 . . ?
C6 C7 H7 116.7 . . ?
C9 C8 N1 119.40(17) . . ?
C9 C8 C13 120.15(18) . . ?
C13 C8 N1 120.36(17) . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.35(19) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.10(19) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.84(19) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.5(2) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 119.03(18) . . ?
C8 C13 C14 121.32(17) . . ?
C12 C13 C14 119.62(18) . . ?
O2 C14 C13 120.63(18) . . ?
O2 C14 C15 121.29(18) . . ?
C15 C14 C13 118.07(16) . . ?
C16 C15 C14 121.15(17) . . ?
C16 C15 C20 119.15(19) . . ?
C20 C15 C14 119.67(18) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.35(19) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.1(2) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(2) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.5(2) . . ?
C20 C19 H19 119.7 . . ?
C15 C20 H20 120.1 . . ?
C19 C20 C15 119.8(2) . . ?
C19 C20 H20 120.1 . . ?

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
Cu1 O1 C1 C2 -172.44(13) . . . . ?
Cu1 O1 C1 C6 8.4(3) . . . . ?
Cu1 N1 C7 C6 -5.0(3) . . . . ?
Cu1 N1 C8 C9 -96.96(18) . . . . ?
Cu1 N1 C8 C13 79.58(19) . . . . ?
O1 C1 C2 C3 177.95(17) . . . . ?
O1 C1 C6 C5 -178.64(17) . . . . ?
O1 C1 C6 C7 4.7(3) . . . . ?
O2 C14 C15 C16 -158.2(2) . . . . ?
O2 C14 C15 C20 19.8(3) . . . . ?
N1 Cu1 O1 C1 165.62(16) 2_666 . . . ?
N1 Cu1 O1 C1 -14.38(16) . . . . ?
N1 C8 C9 C10 178.13(17) . . . . ?
N1 C8 C13 C12 -177.75(17) . . . . ?
N1 C8 C13 C14 4.2(3) . . . . ?
C1 C2 C3 C4 1.1(3) . . . . ?
C1 C6 C7 N1 -6.0(3) . . . . ?
C2 C1 C6 C5 2.2(3) . . . . ?
C2 C1 C6 C7 -174.41(17) . . . . ?
C2 C3 C4 C5 1.4(3) . . . . ?
C3 C4 C5 C6 -2.0(3) . . . . ?
C4 C5 C6 C1 0.2(3) . . . . ?
C4 C5 C6 C7 176.96(17) . . . . ?
C5 C6 C7 N1 177.37(18) . . . . ?
C6 C1 C2 C3 -2.9(3) . . . . ?
C7 N1 C8 C9 80.8(2) . . . . ?
C7 N1 C8 C13 -102.7(2) . . . . ?
C8 N1 C7 C6 177.31(17) . . . . ?
C8 C9 C10 C11 -0.2(3) . . . . ?
C8 C13 C14 O2 53.0(3) . . . . ?
C8 C13 C14 C15 -127.56(19) . . . . ?
C9 C8 C13 C12 -1.2(3) . . . . ?
C9 C8 C13 C14 -179.31(18) . . . . ?
C9 C10 C11 C12 -1.5(3) . . . . ?
C10 C11 C12 C13 1.8(3) . . . . ?
C11 C12 C13 C8 -0.5(3) . . . . ?
C11 C12 C13 C14 177.65(18) . . . . ?
C12 C13 C14 O2 -125.1(2) . . . . ?
C12 C13 C14 C15 54.4(3) . . . . ?
C13 C8 C9 C10 1.6(3) . . . . ?
C13 C14 C15 C16 22.4(3) . . . . ?
C13 C14 C15 C20 -159.61(18) . . . . ?
C14 C15 C16 C17 177.41(19) . . . . ?
C14 C15 C20 C19 -178.75(19) . . . . ?
C15 C16 C17 C18 1.3(3) . . . . ?
C16 C15 C20 C19 -0.7(3) . . . . ?
C16 C17 C18 C19 -0.8(3) . . . . ?
C17 C18 C19 C20 -0.5(4) . . . . ?
C18 C19 C20 C15 1.3(3) . . . . ?
C20 C15 C16 C17 -0.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol/dichloromethane'
####################################################################### 
# 
# 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_enam_l87(1)
_database_code_depnum_ccdc_archive 'CCDC 2425912'
loop_
_audit_author_name
_audit_author_address
'Christoph Janiak'
;University of Duesseldorf
Germany
;
_audit_update_record             
;
2025-02-21 deposited with the CCDC.	2025-06-03 downloaded from the CCDC.
;
_audit_creation_date             2025-02-20
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            
;
(E)-2-(((2-benzoyl-5-chlorophenyl)imino)methyl)phenol
;
_chemical_name_systematic        
;
(E)-(5-chloro-2-((2-hydroxybenzylidene)amino)phenyl)(phenyl)methanone
;
_chemical_formula_moiety         'C20 H14 Cl N O2'
_chemical_formula_sum            'C20 H14 Cl N O2'
_chemical_formula_weight         335.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H14 Cl N O2'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.3460(2)
_cell_length_b                   10.7550(3)
_cell_length_c                   10.8277(3)
_cell_angle_alpha                73.188(2)
_cell_angle_beta                 88.452(2)
_cell_angle_gamma                82.982(2)
_cell_volume                     812.73(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6034
_cell_measurement_temperature    220.00(10)
_cell_measurement_theta_max      76.0850
_cell_measurement_theta_min      4.2530
_shelx_estimated_absorpt_T_max   0.899
_shelx_estimated_absorpt_T_min   0.796
_exptl_absorpt_coefficient_mu    2.172
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.94a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             348
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -2 1 0.0236
0 1 0 0.0328
0 1 1 0.0365
0 -1 -1 0.0458
1 0 -2 0.0527
1 1 0 0.0520
2 2 1 0.0543
1 -2 0 0.0133
0 -1 0 0.0174
-1 6 -1 0.0242
1 1 5 0.0349
-1 -1 5 0.0504
-1 1 2 0.0447
-2 -1 -1 0.0407

_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9994 -2.0003 1.0004 -0.3866 -0.1697 0.1446
0.0001 1.0001 -0.0004 0.1318 0.0616 0.0394
0.0002 1.0006 0.9999 0.0253 0.1468 0.0986
-0.0002 -1.0006 -0.9999 -0.0253 -0.1468 -0.0986
0.9995 -0.0015 -2.0012 0.1965 -0.3020 0.0460
0.9998 0.9995 -0.0010 0.1153 -0.0701 0.2038
1.9996 1.9995 0.9982 0.1241 -0.0550 0.4667
0.9994 -2.0008 0.0001 -0.2801 -0.2549 0.0854
-0.0001 -1.0001 0.0004 -0.1318 -0.0616 -0.0394
-1.0809 5.7800 -1.3466 0.9229 0.3840 -0.0294
1.0000 1.0019 5.0004 -0.4172 0.3558 0.4997
-0.9995 -0.9972 5.0024 -0.6478 0.4960 0.0921
-0.9994 1.0016 2.0008 -0.0647 0.3637 -0.0065
-1.9994 -0.9994 -0.9986 0.0077 0.1166 -0.4273

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9431
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.361
_diffrn_reflns_theta_min         4.266
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      220.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00 -44.00   0.50    0.66    --  -48.08  92.00  18.00   62
  2  ω    -23.00  21.00   0.50    0.66    --  -48.08  92.00  18.00   88
  3  ω    -18.00  44.00   0.50    0.66    --   48.08 -92.00 -94.00  124
  4  ω    -70.00 -45.00   0.50    2.62    --  -84.25  92.00  18.00   50
  5  ω   -128.00 -84.00   0.50    2.62    --  -84.25 -92.00 -94.00   88
  6  ω     80.00 106.00   0.50    2.62    --  105.75 -92.00 -94.00   52
  7  ω    -24.00  13.00   0.50    0.66    --  -48.08  19.00 -30.00   74
  8  ω   -117.00 -88.00   0.50    0.66    --  -48.08 178.00  60.00   58
  9  ω    -73.00 -39.00   0.50    0.66    --  -48.08 -38.00   0.00   68
 10  ω   -119.00 -79.00   0.50    0.66    --  -48.08 -38.00   0.00   80
 11  ω    -80.00 -42.00   0.50    0.66    --  -48.08 178.00  60.00   76
 12  ω    -21.00  16.00   0.50    0.66    --   48.08 -19.00 -90.00   74
 13  ω    -20.00  10.00   0.50    0.66    --   48.08 -19.00-180.00   60
 14  ω   -125.00 -74.00   0.50    2.62    --  -84.25-125.00 -30.00  102
 15  ω    -48.00 -12.00   0.50    2.62    --  -84.25  38.00 -30.00   72
 16  ω    -48.00 -17.00   0.50    2.62    --  -84.25  38.00 -60.00   62
 17  ω    -71.00 -30.00   0.50    2.62    --  -84.25  57.00 120.00   82
 18  ω    -44.00 -14.00   0.50    2.62    --  -84.25  38.00-180.00   60
 19  ω    -44.00 -15.00   0.50    2.62    --  -84.25  38.00-150.00   58
 20  ω   -128.00 -72.00   0.50    2.62    --  -84.25 -57.00 -30.00  112
 21  ω     34.00  59.00   0.50    2.62    --  105.75 -57.00 -90.00   50
 22  ω     98.00 133.00   0.50    2.62    --  105.75  38.00-180.00   70
 23  ω    100.00 162.00   0.50    2.62    --  105.75  19.00  60.00  124
 24  ω     42.00 107.00   0.50    2.62    --  105.75-107.00  56.88  130
 25  ω     35.00  60.00   0.50    2.62    --  105.75 -57.00 150.00   50
 26  ω     34.00  59.00   0.50    2.62    --  105.75 -57.00 -30.00   50
 27  ω     34.00  59.00   0.50    2.62    --  105.75 -57.00  60.00   50
 28  ω     71.00 103.00   0.50    2.62    --  105.75 -99.00-120.00   64
 29  ω     37.00  63.00   0.50    2.62    --  105.75 -99.00-120.00   52
 30  ω     51.00 106.00   0.50    2.62    --  105.75 -99.00  60.00  110
 31  ω     34.00  59.00   0.50    2.62    --  105.75 -57.00-180.00   50
 32  ω     37.00 106.00   0.50    2.62    --  105.75 -99.00 150.00  138
 33  ω    103.00 139.00   0.50    2.62    --  105.75 125.00-120.00   72
 34  ω    137.00 175.00   0.50    2.62    --  105.75  38.00-180.00   76
 35  ω     84.00 111.00   0.50    2.62    --  105.75-125.00   0.00   54
 36  ω     58.00  95.00   0.50    2.62    --  105.75 -99.00-150.00   74
 37  ω    132.00 157.00   0.50    2.62    --  105.75  19.00 -30.00   50
 38  ω     38.00  78.00   0.50    2.62    --  105.75-125.00   0.00   80
 39  ω     56.00  97.00   0.50    2.62    --  105.75 -99.00 120.00   82
 40  ω     95.00 167.00   0.50    2.62    --  105.75 125.00 120.00  144
 41  ω    137.00 177.00   0.50    2.62    --  105.75  92.00  18.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0165074000
_diffrn_orient_matrix_UB_12      0.1317562000
_diffrn_orient_matrix_UB_13      -0.1065355000
_diffrn_orient_matrix_UB_21      -0.1316591000
_diffrn_orient_matrix_UB_22      0.0616512000
_diffrn_orient_matrix_UB_23      0.0851273000
_diffrn_orient_matrix_UB_31      0.1644479000
_diffrn_orient_matrix_UB_32      0.0394383000
_diffrn_orient_matrix_UB_33      0.0591345000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2827
_reflns_number_total             3231
_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 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.154
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3231
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0343
_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)+(0.0364P)²+0.2662P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0934
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  H3 of C3, H2 of C2, H7 of C7, H4 of C4, H5 of C5, H20 of C20, H17 of C17,
  H18 of C18, H19 of C19, H16 of C16, H9 of C9, H12 of C12, H10 of C10
 At 1.5 times of:
  H1 of C3
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C12(H12), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.68767(7) 0.25329(4) 1.03307(4) 0.05877(15) Uani 1 1 d . . . . .
O1 O 0.72596(18) 0.82160(11) 0.34111(12) 0.0531(3) Uani 1 1 d . . . . .
O2 O 0.39708(15) 0.71892(11) 0.65620(13) 0.0531(3) Uani 1 1 d . . . . .
N1 N 0.73081(16) 0.58246(11) 0.49284(11) 0.0349(3) Uani 1 1 d . . . . .
C1 C 0.7535(2) 0.76692(15) 0.24317(15) 0.0428(3) Uani 1 1 d . . . . .
C2 C 0.7677(3) 0.84874(18) 0.11882(17) 0.0570(4) Uani 1 1 d . . . . .
H2 H 0.752786 0.939977 0.103777 0.068 Uiso 1 1 calc R U . . .
C3 C 0.8037(3) 0.7964(2) 0.01752(17) 0.0612(5) Uani 1 1 d . . . . .
H3 H 0.813353 0.852404 -0.066372 0.073 Uiso 1 1 calc R U . . .
H1 H 0.723(3) 0.757(3) 0.414(3) 0.092 Uiso 1 1 d . U . . .
C4 C 0.8259(3) 0.6621(2) 0.03753(16) 0.0565(4) Uani 1 1 d . . . . .
H4 H 0.853379 0.627195 -0.031922 0.068 Uiso 1 1 calc R U . . .
C5 C 0.8075(2) 0.58058(17) 0.15954(15) 0.0463(4) Uani 1 1 d . . . . .
H5 H 0.819343 0.489657 0.172650 0.056 Uiso 1 1 calc R U . . .
C6 C 0.77115(19) 0.63043(15) 0.26519(14) 0.0368(3) Uani 1 1 d . . . . .
C7 C 0.75555(19) 0.54149(14) 0.39258(14) 0.0354(3) Uani 1 1 d . . . . .
H7 H 0.763692 0.451222 0.402435 0.042 Uiso 1 1 calc R U . . .
C8 C 0.71948(19) 0.49594(13) 0.61810(13) 0.0330(3) Uani 1 1 d . . . . .
C9 C 0.7823(2) 0.36235(14) 0.65461(15) 0.0386(3) Uani 1 1 d . . . . .
H9 H 0.832983 0.323134 0.592346 0.046 Uiso 1 1 calc R U . . .
C10 C 0.7707(2) 0.28721(14) 0.78134(15) 0.0406(3) Uani 1 1 d . . . . .
H10 H 0.812271 0.197242 0.805082 0.049 Uiso 1 1 calc R U . . .
C11 C 0.6976(2) 0.34544(14) 0.87273(14) 0.0396(3) Uani 1 1 d . . . . .
C12 C 0.6337(2) 0.47719(14) 0.83907(14) 0.0390(3) Uani 1 1 d . . . . .
H12 H 0.583461 0.515674 0.901982 0.047 Uiso 1 1 calc R U . . .
C13 C 0.64409(19) 0.55208(13) 0.71200(14) 0.0331(3) Uani 1 1 d . . . . .
C14 C 0.5611(2) 0.69385(13) 0.67579(14) 0.0353(3) Uani 1 1 d . . . . .
C15 C 0.68059(19) 0.79681(13) 0.66920(13) 0.0327(3) Uani 1 1 d . . . . .
C16 C 0.8707(2) 0.76928(14) 0.67851(14) 0.0378(3) Uani 1 1 d . . . . .
H16 H 0.925850 0.682973 0.690674 0.045 Uiso 1 1 calc R U . . .
C17 C 0.9789(2) 0.86785(16) 0.67002(15) 0.0439(4) Uani 1 1 d . . . . .
H17 H 1.107281 0.848918 0.675632 0.053 Uiso 1 1 calc R U . . .
C18 C 0.8969(2) 0.99482(15) 0.65316(16) 0.0456(4) Uani 1 1 d . . . . .
H18 H 0.970034 1.062142 0.647329 0.055 Uiso 1 1 calc R U . . .
C19 C 0.7082(2) 1.02294(15) 0.64489(16) 0.0459(4) Uani 1 1 d . . . . .
H19 H 0.653528 1.109201 0.633806 0.055 Uiso 1 1 calc R U . . .
C20 C 0.6000(2) 0.92503(14) 0.65283(15) 0.0387(3) Uani 1 1 d . . . . .
H20 H 0.471696 0.944577 0.647218 0.046 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
Cl1 C11 1.7371(15) . ?
O1 C1 1.3533(19) . ?
O1 H1 0.89(3) . ?
O2 C14 1.2131(18) . ?
N1 C7 1.2855(18) . ?
N1 C8 1.4124(18) . ?
C1 C2 1.388(2) . ?
C1 C6 1.408(2) . ?
C2 H2 0.9400 . ?
C2 C3 1.377(3) . ?
C3 H3 0.9400 . ?
C3 C4 1.387(3) . ?
C4 H4 0.9400 . ?
C4 C5 1.372(2) . ?
C5 H5 0.9400 . ?
C5 C6 1.404(2) . ?
C6 C7 1.444(2) . ?
C7 H7 0.9400 . ?
C8 C9 1.3975(19) . ?
C8 C13 1.3957(19) . ?
C9 H9 0.9400 . ?
C9 C10 1.383(2) . ?
C10 H10 0.9400 . ?
C10 C11 1.381(2) . ?
C11 C12 1.382(2) . ?
C12 H12 0.9400 . ?
C12 C13 1.384(2) . ?
C13 C14 1.5133(18) . ?
C14 C15 1.480(2) . ?
C15 C16 1.392(2) . ?
C15 C20 1.3958(19) . ?
C16 H16 0.9400 . ?
C16 C17 1.382(2) . ?
C17 H17 0.9400 . ?
C17 C18 1.386(2) . ?
C18 H18 0.9400 . ?
C18 C19 1.382(2) . ?
C19 H19 0.9400 . ?
C19 C20 1.377(2) . ?
C20 H20 0.9400 . ?

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 O1 H1 107.5(17) . . ?
C7 N1 C8 122.11(12) . . ?
O1 C1 C2 118.43(15) . . ?
O1 C1 C6 121.61(14) . . ?
C2 C1 C6 119.96(15) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.05(17) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 120.91(16) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.44(17) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.23(16) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C7 121.96(13) . . ?
C5 C6 C1 118.37(14) . . ?
C5 C6 C7 119.66(14) . . ?
N1 C7 C6 121.76(13) . . ?
N1 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C9 C8 N1 125.39(13) . . ?
C13 C8 N1 115.89(12) . . ?
C13 C8 C9 118.69(13) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.73(13) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.45(13) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 Cl1 120.01(11) . . ?
C10 C11 C12 120.99(14) . . ?
C12 C11 Cl1 119.00(12) . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.49(13) . . ?
C13 C12 H12 120.3 . . ?
C8 C13 C14 120.76(12) . . ?
C12 C13 C8 120.64(12) . . ?
C12 C13 C14 118.48(12) . . ?
O2 C14 C13 118.50(13) . . ?
O2 C14 C15 122.12(13) . . ?
C15 C14 C13 119.35(12) . . ?
C16 C15 C14 121.81(12) . . ?
C16 C15 C20 119.24(13) . . ?
C20 C15 C14 118.95(13) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.52(13) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.57(15) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.34(15) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.23(14) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 H20 120.0 . . ?
C19 C20 C15 120.09(14) . . ?
C19 C20 H20 120.0 . . ?

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
Cl1 C11 C12 C13 178.80(11) . . . . ?
O1 C1 C2 C3 177.18(17) . . . . ?
O1 C1 C6 C5 -177.28(14) . . . . ?
O1 C1 C6 C7 1.8(2) . . . . ?
O2 C14 C15 C16 -173.23(14) . . . . ?
O2 C14 C15 C20 6.6(2) . . . . ?
N1 C8 C9 C10 177.53(14) . . . . ?
N1 C8 C13 C12 -177.26(13) . . . . ?
N1 C8 C13 C14 6.65(19) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C1 C6 C7 N1 -2.4(2) . . . . ?
C2 C1 C6 C5 1.5(2) . . . . ?
C2 C1 C6 C7 -179.36(15) . . . . ?
C2 C3 C4 C5 1.5(3) . . . . ?
C3 C4 C5 C6 -1.7(3) . . . . ?
C4 C5 C6 C1 0.1(2) . . . . ?
C4 C5 C6 C7 -179.00(15) . . . . ?
C5 C6 C7 N1 176.75(14) . . . . ?
C6 C1 C2 C3 -1.7(3) . . . . ?
C7 N1 C8 C9 19.0(2) . . . . ?
C7 N1 C8 C13 -163.21(13) . . . . ?
C8 N1 C7 C6 -178.57(12) . . . . ?
C8 C9 C10 C11 -0.6(2) . . . . ?
C8 C13 C14 O2 94.78(17) . . . . ?
C8 C13 C14 C15 -87.05(17) . . . . ?
C9 C8 C13 C12 0.7(2) . . . . ?
C9 C8 C13 C14 -175.37(13) . . . . ?
C9 C10 C11 Cl1 -178.32(12) . . . . ?
C9 C10 C11 C12 0.9(2) . . . . ?
C10 C11 C12 C13 -0.4(2) . . . . ?
C11 C12 C13 C8 -0.4(2) . . . . ?
C11 C12 C13 C14 175.78(13) . . . . ?
C12 C13 C14 O2 -81.40(18) . . . . ?
C12 C13 C14 C15 96.77(16) . . . . ?
C13 C8 C9 C10 -0.2(2) . . . . ?
C13 C14 C15 C16 8.7(2) . . . . ?
C13 C14 C15 C20 -171.51(13) . . . . ?
C14 C15 C16 C17 178.99(13) . . . . ?
C14 C15 C20 C19 -179.24(14) . . . . ?
C15 C16 C17 C18 0.5(2) . . . . ?
C16 C15 C20 C19 0.6(2) . . . . ?
C16 C17 C18 C19 0.0(2) . . . . ?
C17 C18 C19 C20 -0.3(3) . . . . ?
C18 C19 C20 C15 0.0(2) . . . . ?
C20 C15 C16 C17 -0.8(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.249
_oxdiff_exptl_absorpt_empirical_full_min 0.800
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ethanol/dichloromethane'
####################################################################### 
# 
# 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_enamullah_l102
_database_code_depnum_ccdc_archive 'CCDC 2425913'
loop_
_audit_author_name
_audit_author_address
'Christoph Janiak'
;University of Duesseldorf
Germany
;
_audit_update_record             
;
2025-02-21 deposited with the CCDC.	2025-06-03 downloaded from the CCDC.
;
_audit_creation_date             2025-02-20
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            
;
(E)-1-(((2-benzoyl-5-chlorophenyl)imino)methyl)naphthalen-2-ol
;
_chemical_name_systematic        
(E)-(5-chloro-2-(((2-hydroxynaphthalen-1-yl)methylene)amino)phenyl)-(phenyl)methanone
_chemical_formula_moiety         'C24 H16 Cl N O2'
_chemical_formula_sum            'C24 H16 Cl N O2'
_chemical_formula_weight         385.83
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C24H16ClNO2
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           19
_space_group_name_H-M_alt        'P 21 21 21'
_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'

_cell_length_a                   7.51660(10)
_cell_length_b                   16.8538(2)
_cell_length_c                   28.8531(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3655.20(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12016
_cell_measurement_temperature    251(70)
_cell_measurement_theta_max      76.8430
_cell_measurement_theta_min      4.0080
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.011
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.665
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1600
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -2 0.0198
-1 0 2 0.1864
0 -1 -1 0.0293
0 0 -1 0.0118
0 0 1 0.0324
-1 1 -2 0.1537
0 1 0 0.0400
0 -1 0 0.0413
1 0 0 0.0189
0 1 -2 0.0088
0 -1 2 0.0424

_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.044
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9999 -0.0088 -2.0131 -0.0873 -0.2114 0.0349
-0.9999 0.0088 2.0131 0.0873 0.2114 -0.0349
-0.0014 -0.9997 -0.9958 -0.0133 -0.0378 -0.0978
-0.0003 -0.0011 -1.0014 0.0287 -0.0418 -0.0169
0.0003 0.0011 1.0014 -0.0287 0.0418 0.0169
-0.9998 1.0032 -1.9979 0.2444 0.0402 -0.0217
0.0011 0.9987 -0.0056 0.0421 -0.0040 0.0809
-0.0011 -0.9987 0.0056 -0.0421 0.0040 -0.0809
1.0004 -0.0067 -0.0104 -0.1448 -0.1278 0.0688
0.0006 0.9965 -2.0083 0.0995 -0.0876 0.0471
-0.0006 -0.9965 2.0083 -0.0995 0.0876 -0.0471

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            17398
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.058
_diffrn_reflns_theta_min         3.037
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      251(70)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     45.00  86.00   0.50    2.00    --  105.75 -99.00 -60.00   82
  2  ω     50.00 108.00   0.50    2.00    --  105.75-125.00   0.00  116
  3  ω    -41.00 -13.00   0.50    2.00    --  -84.25  38.00 -90.00   56
  4  ω    -46.00 -21.00   0.50    2.00    --  -84.25  36.00-106.00   50
  5  ω     -5.00  21.00   0.50    0.40    --  -49.60  19.00-180.00   52
  6  ω    -47.00 -21.00   0.50    2.00    --  -84.25  38.00  30.00   52
  7  ω    -90.00 -54.00   0.50    0.40    --  -49.60   0.00 -60.00   72
  8  ω    -81.00 -48.00   0.50    0.40    --  -49.60 -19.00   0.00   66
  9  ω   -150.00-119.00   0.50    2.00    --  -84.25-100.00-108.00   62
 10  ω    -22.00   3.00   0.50    0.40    --   49.60 -19.00 -30.00   50
 11  ω    -22.00  14.00   0.50    0.40    --   49.60 -19.00 -60.00   72
 12  ω     -4.00  21.00   0.50    0.40    --   49.60 -19.00-120.00   50
 13  ω    112.00 173.00   0.50    2.00    --  105.75  36.00-106.00  122
 14  ω    107.00 157.00   0.50    2.00    --  105.75  97.00  95.00  100
 15  ω     34.00  59.00   0.50    2.00    --  105.75 -57.00  90.00   50
 16  ω     34.00  61.00   0.50    2.00    --  105.75 -57.00  60.00   54
 17  ω     34.00  59.00   0.50    2.00    --  105.75 -57.00   0.00   50
 18  ω     34.00  60.00   0.50    2.00    --  105.75 -57.00-120.00   52
 19  ω     35.00  60.00   0.50    2.00    --  105.75 -57.00-150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1447877000
_diffrn_orient_matrix_UB_12      0.0421279000
_diffrn_orient_matrix_UB_13      -0.0287061000
_diffrn_orient_matrix_UB_21      -0.1273531000
_diffrn_orient_matrix_UB_22      -0.0036438000
_diffrn_orient_matrix_UB_23      0.0417662000
_diffrn_orient_matrix_UB_31      0.0694758000
_diffrn_orient_matrix_UB_32      0.0810433000
_diffrn_orient_matrix_UB_33      0.0167907000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.650
_reflns_Friedel_fraction_full    0.918
_reflns_Friedel_fraction_max     0.815
_reflns_number_gt                6539
_reflns_number_total             6961
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Flack x determined using 2464 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         6961
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.055
_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)+(0.0502P)²+0.2311P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0864
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All H(H) groups
;
_atom_sites_solution_hydrogens   difmap
_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
Cl1A Cl 0.10438(10) 0.45131(4) 0.13154(2) 0.04226(16) Uani 1 1 d . . . . .
Cl1B Cl 0.58277(12) 0.50569(4) 0.16025(2) 0.05152(19) Uani 1 1 d . . . . .
O1B O 0.5902(3) 0.61264(10) 0.43653(7) 0.0412(4) Uani 1 1 d . . . . .
O1A O 0.2925(3) 0.36977(10) 0.40471(7) 0.0439(4) Uani 1 1 d . . . . .
O2B O 0.8437(2) 0.68071(10) 0.32048(8) 0.0442(5) Uani 1 1 d . . . . .
O2A O 0.3454(2) 0.27645(10) 0.28447(7) 0.0397(4) Uani 1 1 d . . . . .
N1B N 0.6392(3) 0.52592(11) 0.36424(7) 0.0311(4) Uani 1 1 d . . . . .
N1A N 0.1564(3) 0.44501(11) 0.33617(7) 0.0306(4) Uani 1 1 d . . . . .
C1B C 0.6595(3) 0.55274(14) 0.46089(8) 0.0335(5) Uani 1 1 d . . . . .
C1A C 0.2515(3) 0.43347(13) 0.43091(8) 0.0328(5) Uani 1 1 d . . . . .
C2B C 0.6751(4) 0.56493(15) 0.50911(9) 0.0387(6) Uani 1 1 d . . . . .
H2B H 0.640(4) 0.6170(17) 0.5216(10) 0.035(7) Uiso 1 1 d . . . . .
C2A C 0.2911(4) 0.42810(15) 0.47842(9) 0.0378(5) Uani 1 1 d . . . . .
H2A H 0.344(4) 0.3820(19) 0.4903(12) 0.050(9) Uiso 1 1 d . . . . .
C3B C 0.7408(4) 0.50698(16) 0.53676(9) 0.0387(5) Uani 1 1 d . . . . .
H3B H 0.749(4) 0.5171(16) 0.5696(11) 0.039(7) Uiso 1 1 d . . . . .
C3A C 0.2587(4) 0.49058(16) 0.50669(9) 0.0388(5) Uani 1 1 d . . . . .
H3A H 0.283(4) 0.4875(16) 0.5367(11) 0.036(7) Uiso 1 1 d . . . . .
C4A C 0.1856(3) 0.56286(14) 0.48945(8) 0.0340(5) Uani 1 1 d . . . . .
C4B C 0.7990(3) 0.43291(14) 0.51837(8) 0.0335(5) Uani 1 1 d . . . . .
C5A C 0.1386(3) 0.56846(13) 0.44213(8) 0.0298(5) Uani 1 1 d . . . . .
C5B C 0.7874(3) 0.41985(13) 0.46989(8) 0.0312(5) Uani 1 1 d . . . . .
C6B C 0.7136(3) 0.48125(13) 0.44064(8) 0.0299(5) Uani 1 1 d . . . . .
C6A C 0.1736(3) 0.50140(14) 0.41208(8) 0.0291(4) Uani 1 1 d . . . . .
C7B C 0.7005(3) 0.47095(13) 0.39100(8) 0.0292(5) Uani 1 1 d . . . . .
H7B H 0.740(4) 0.4205(18) 0.3780(10) 0.039(7) Uiso 1 1 d . . . . .
C7A C 0.1321(3) 0.50502(13) 0.36349(8) 0.0290(4) Uani 1 1 d . . . . .
H7A H 0.079(4) 0.5548(16) 0.3526(9) 0.032(7) Uiso 1 1 d . . . . .
C8B C 0.6296(3) 0.51530(13) 0.31579(8) 0.0284(4) Uani 1 1 d . . . . .
C8A C 0.1277(3) 0.45004(13) 0.28805(8) 0.0277(4) Uani 1 1 d . . . . .
C9A C 0.0911(4) 0.51980(13) 0.26368(8) 0.0328(5) Uani 1 1 d . . . . .
H9A H 0.069(4) 0.5705(18) 0.2805(10) 0.043(8) Uiso 1 1 d . . . . .
C9B C 0.5921(3) 0.44354(13) 0.29370(8) 0.0313(5) Uani 1 1 d . . . . .
H9B H 0.570(4) 0.3968(17) 0.3141(10) 0.036(7) Uiso 1 1 d . . . . .
C10B C 0.5798(3) 0.43974(14) 0.24581(8) 0.0323(5) Uani 1 1 d . . . . .
H10B H 0.550(4) 0.3914(17) 0.2304(9) 0.032(7) Uiso 1 1 d . . . . .
C10A C 0.0815(4) 0.51988(14) 0.21584(8) 0.0346(5) Uani 1 1 d . . . . .
H10A H 0.057(4) 0.5656(18) 0.1978(10) 0.039(7) Uiso 1 1 d . . . . .
C11B C 0.6039(3) 0.50788(14) 0.22034(8) 0.0344(5) Uani 1 1 d . . . . .
C11A C 0.1095(3) 0.44995(14) 0.19203(8) 0.0319(5) Uani 1 1 d . . . . .
C12B C 0.6403(3) 0.58035(14) 0.24104(9) 0.0337(5) Uani 1 1 d . . . . .
H12B H 0.651(4) 0.6261(19) 0.2239(11) 0.042(8) Uiso 1 1 d . . . . .
C12A C 0.1429(3) 0.37958(14) 0.21477(8) 0.0303(5) Uani 1 1 d . . . . .
H12A H 0.158(4) 0.3287(16) 0.1985(10) 0.030(7) Uiso 1 1 d . . . . .
C13B C 0.6516(3) 0.58335(13) 0.28878(8) 0.0292(5) Uani 1 1 d . . . . .
C13A C 0.1500(3) 0.37955(13) 0.26285(8) 0.0274(4) Uani 1 1 d . . . . .
C14B C 0.6905(3) 0.66078(13) 0.31321(8) 0.0310(5) Uani 1 1 d . . . . .
C14A C 0.1957(3) 0.30395(13) 0.28810(8) 0.0278(4) Uani 1 1 d . . . . .
C15B C 0.5378(3) 0.70921(13) 0.32818(8) 0.0313(5) Uani 1 1 d . . . . .
C15A C 0.0574(3) 0.26336(12) 0.31615(8) 0.0288(5) Uani 1 1 d . . . . .
C16B C 0.3732(4) 0.70145(16) 0.30640(11) 0.0414(6) Uani 1 1 d . . . . .
H16B H 0.360(5) 0.664(2) 0.2804(13) 0.060(10) Uiso 1 1 d . . . . .
C16A C -0.1230(4) 0.27416(15) 0.30723(9) 0.0369(5) Uani 1 1 d . . . . .
H16A H -0.158(4) 0.3064(18) 0.2825(11) 0.042(8) Uiso 1 1 d . . . . .
C17B C 0.2316(4) 0.74807(18) 0.32001(13) 0.0517(7) Uani 1 1 d . . . . .
H17B H 0.122(6) 0.744(2) 0.3048(14) 0.071(11) Uiso 1 1 d . . . . .
C17A C -0.2493(4) 0.23252(16) 0.33235(11) 0.0462(6) Uani 1 1 d . . . . .
H17A H -0.377(5) 0.2393(19) 0.3230(12) 0.055(9) Uiso 1 1 d . . . . .
H1B H 0.584(6) 0.598(2) 0.4074(16) 0.083 Uiso 1 1 d . U . . .
C18B C 0.2524(5) 0.80088(19) 0.35605(12) 0.0545(8) Uani 1 1 d . . . . .
H18B H 0.158(6) 0.830(2) 0.3677(13) 0.064(11) Uiso 1 1 d . . . . .
C18A C -0.1963(4) 0.18133(15) 0.36717(10) 0.0434(6) Uani 1 1 d . . . . .
H18A H -0.295(5) 0.1530(18) 0.3849(11) 0.049(8) Uiso 1 1 d . . . . .
C19A C -0.0173(4) 0.17126(14) 0.37678(9) 0.0388(6) Uani 1 1 d . . . . .
H19A H 0.014(4) 0.1359(18) 0.4009(11) 0.043(8) Uiso 1 1 d . . . . .
C19B C 0.4142(5) 0.80826(18) 0.37821(11) 0.0527(7) Uani 1 1 d . . . . .
H19B H 0.425(5) 0.8434(19) 0.4027(12) 0.050(9) Uiso 1 1 d . . . . .
C20B C 0.5576(4) 0.76351(15) 0.36413(9) 0.0413(6) Uani 1 1 d . . . . .
H20B H 0.679(5) 0.769(2) 0.3769(12) 0.057(9) Uiso 1 1 d . . . . .
H1A H 0.255(6) 0.382(3) 0.3759(17) 0.085 Uiso 1 1 d . U . . .
C20A C 0.1091(4) 0.21140(13) 0.35125(8) 0.0328(5) Uani 1 1 d . . . . .
H20A H 0.232(4) 0.2030(17) 0.3579(10) 0.041(8) Uiso 1 1 d . . . . .
C21A C 0.0615(4) 0.64013(14) 0.42675(9) 0.0379(6) Uani 1 1 d . . . . .
H21A H 0.024(4) 0.6444(16) 0.3959(11) 0.039(7) Uiso 1 1 d . . . . .
C21B C 0.8520(4) 0.34657(14) 0.45284(9) 0.0377(6) Uani 1 1 d . . . . .
H21B H 0.843(4) 0.3340(15) 0.4194(10) 0.030(7) Uiso 1 1 d . . . . .
C22B C 0.9234(5) 0.29049(15) 0.48207(9) 0.0453(6) Uani 1 1 d . . . . .
H22B H 0.973(5) 0.243(2) 0.4688(12) 0.057(9) Uiso 1 1 d . . . . .
C22A C 0.0358(4) 0.70237(16) 0.45653(10) 0.0453(6) Uani 1 1 d . . . . .
H22A H -0.016(4) 0.7503(19) 0.4439(11) 0.049(8) Uiso 1 1 d . . . . .
C23B C 0.9307(4) 0.30339(16) 0.52992(9) 0.0453(6) Uani 1 1 d . . . . .
H23B H 0.978(4) 0.2666(19) 0.5501(11) 0.042(8) Uiso 1 1 d . . . . .
C23A C 0.0861(5) 0.69730(16) 0.50302(10) 0.0481(7) Uani 1 1 d . . . . .
H23A H 0.070(5) 0.740(2) 0.5240(11) 0.052(9) Uiso 1 1 d . . . . .
C24B C 0.8704(4) 0.37378(16) 0.54749(9) 0.0402(6) Uani 1 1 d . . . . .
H24B H 0.875(4) 0.3850(15) 0.5809(10) 0.028(6) Uiso 1 1 d . . . . .
C24A C 0.1585(4) 0.62868(17) 0.51902(9) 0.0445(6) Uani 1 1 d . . . . .
H24A H 0.195(4) 0.6231(17) 0.5522(11) 0.042(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1A C11A 1.746(2) . ?
Cl1B C11B 1.741(2) . ?
O1B C1B 1.336(3) . ?
O1B H1B 0.88(5) . ?
O1A C1A 1.349(3) . ?
O1A H1A 0.90(5) . ?
O2B C14B 1.218(3) . ?
O2A C14A 1.221(3) . ?
N1B C7B 1.291(3) . ?
N1B C8B 1.411(3) . ?
N1A C7A 1.295(3) . ?
N1A C8A 1.408(3) . ?
C1B C2B 1.411(4) . ?
C1B C6B 1.400(3) . ?
C1A C2A 1.406(3) . ?
C1A C6A 1.396(3) . ?
C2B H2B 0.99(3) . ?
C2B C3B 1.354(4) . ?
C2A H2A 0.94(3) . ?
C2A C3A 1.354(4) . ?
C3B H3B 0.96(3) . ?
C3B C4B 1.425(4) . ?
C3A H3A 0.89(3) . ?
C3A C4A 1.426(4) . ?
C4A C5A 1.413(3) . ?
C4A C24A 1.414(4) . ?
C4B C5B 1.419(3) . ?
C4B C24B 1.410(4) . ?
C5A C6A 1.449(3) . ?
C5A C21A 1.411(3) . ?
C5B C6B 1.446(3) . ?
C5B C21B 1.415(4) . ?
C6B C7B 1.446(3) . ?
C6A C7A 1.438(3) . ?
C7B H7B 0.98(3) . ?
C7A H7A 0.98(3) . ?
C8B C9B 1.396(3) . ?
C8B C13B 1.396(3) . ?
C8A C9A 1.397(3) . ?
C8A C13A 1.403(3) . ?
C9A H9A 1.00(3) . ?
C9A C10A 1.382(3) . ?
C9B H9B 1.00(3) . ?
C9B C10B 1.386(3) . ?
C10B H10B 0.96(3) . ?
C10B C11B 1.375(3) . ?
C10A H10A 0.95(3) . ?
C10A C11A 1.380(3) . ?
C11B C12B 1.387(3) . ?
C11A C12A 1.379(3) . ?
C12B H12B 0.92(3) . ?
C12B C13B 1.381(3) . ?
C12A H12A 0.98(3) . ?
C12A C13A 1.388(3) . ?
C13B C14B 1.512(3) . ?
C13A C14A 1.508(3) . ?
C14B C15B 1.473(3) . ?
C14A C15A 1.485(3) . ?
C15B C16B 1.394(4) . ?
C15B C20B 1.391(3) . ?
C15A C16A 1.392(3) . ?
C15A C20A 1.394(3) . ?
C16B H16B 0.99(4) . ?
C16B C17B 1.380(4) . ?
C16A H16A 0.93(3) . ?
C16A C17A 1.386(4) . ?
C17B H17B 0.93(4) . ?
C17B C18B 1.377(5) . ?
C17A H17A 1.00(4) . ?
C17A C18A 1.383(4) . ?
C18B H18B 0.93(4) . ?
C18B C19B 1.380(5) . ?
C18A H18A 1.02(3) . ?
C18A C19A 1.384(4) . ?
C19A H19A 0.95(3) . ?
C19A C20A 1.379(4) . ?
C19B H19B 0.92(3) . ?
C19B C20B 1.376(4) . ?
C20B H20B 0.99(4) . ?
C20A H20A 0.95(3) . ?
C21A H21A 0.93(3) . ?
C21A C22A 1.370(4) . ?
C21B H21B 0.99(3) . ?
C21B C22B 1.376(4) . ?
C22B H22B 0.96(4) . ?
C22B C23B 1.399(4) . ?
C22A H22A 0.97(3) . ?
C22A C23A 1.396(4) . ?
C23B H23B 0.92(3) . ?
C23B C24B 1.367(4) . ?
C23A H23A 0.95(3) . ?
C23A C24A 1.359(4) . ?
C24B H24B 0.98(3) . ?
C24A H24A 1.00(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
C1B O1B H1B 108(3) . . ?
C1A O1A H1A 105(3) . . ?
C7B N1B C8B 121.31(19) . . ?
C7A N1A C8A 122.13(19) . . ?
O1B C1B C2B 116.2(2) . . ?
O1B C1B C6B 123.0(2) . . ?
C6B C1B C2B 120.8(2) . . ?
O1A C1A C2A 116.5(2) . . ?
O1A C1A C6A 122.0(2) . . ?
C6A C1A C2A 121.4(2) . . ?
C1B C2B H2B 117.9(17) . . ?
C3B C2B C1B 120.4(2) . . ?
C3B C2B H2B 121.7(17) . . ?
C1A C2A H2A 120(2) . . ?
C3A C2A C1A 120.0(2) . . ?
C3A C2A H2A 120(2) . . ?
C2B C3B H3B 118.3(17) . . ?
C2B C3B C4B 121.6(2) . . ?
C4B C3B H3B 120.1(17) . . ?
C2A C3A H3A 120.4(18) . . ?
C2A C3A C4A 121.6(2) . . ?
C4A C3A H3A 118.1(18) . . ?
C5A C4A C3A 119.4(2) . . ?
C5A C4A C24A 119.6(2) . . ?
C24A C4A C3A 121.0(2) . . ?
C5B C4B C3B 119.0(2) . . ?
C24B C4B C3B 120.9(2) . . ?
C24B C4B C5B 120.1(2) . . ?
C4A C5A C6A 118.7(2) . . ?
C21A C5A C4A 117.6(2) . . ?
C21A C5A C6A 123.7(2) . . ?
C4B C5B C6B 119.2(2) . . ?
C21B C5B C4B 117.2(2) . . ?
C21B C5B C6B 123.6(2) . . ?
C1B C6B C5B 118.9(2) . . ?
C1B C6B C7B 119.8(2) . . ?
C7B C6B C5B 121.2(2) . . ?
C1A C6A C5A 118.9(2) . . ?
C1A C6A C7A 120.4(2) . . ?
C7A C6A C5A 120.7(2) . . ?
N1B C7B C6B 122.0(2) . . ?
N1B C7B H7B 120.3(17) . . ?
C6B C7B H7B 117.6(17) . . ?
N1A C7A C6A 122.0(2) . . ?
N1A C7A H7A 122.0(16) . . ?
C6A C7A H7A 115.9(16) . . ?
C9B C8B N1B 124.9(2) . . ?
C9B C8B C13B 118.7(2) . . ?
C13B C8B N1B 116.3(2) . . ?
C9A C8A N1A 125.2(2) . . ?
C9A C8A C13A 118.4(2) . . ?
C13A C8A N1A 116.24(19) . . ?
C8A C9A H9A 120.6(17) . . ?
C10A C9A C8A 120.9(2) . . ?
C10A C9A H9A 118.5(17) . . ?
C8B C9B H9B 116.7(16) . . ?
C10B C9B C8B 120.6(2) . . ?
C10B C9B H9B 122.6(16) . . ?
C9B C10B H10B 121.3(16) . . ?
C11B C10B C9B 119.0(2) . . ?
C11B C10B H10B 119.6(16) . . ?
C9A C10A H10A 124.0(17) . . ?
C11A C10A C9A 119.2(2) . . ?
C11A C10A H10A 116.8(17) . . ?
C10B C11B Cl1B 120.14(18) . . ?
C10B C11B C12B 122.1(2) . . ?
C12B C11B Cl1B 117.75(19) . . ?
C10A C11A Cl1A 118.87(18) . . ?
C12A C11A Cl1A 119.41(18) . . ?
C12A C11A C10A 121.7(2) . . ?
C11B C12B H12B 121.7(19) . . ?
C13B C12B C11B 118.3(2) . . ?
C13B C12B H12B 119.9(19) . . ?
C11A C12A H12A 122.9(16) . . ?
C11A C12A C13A 118.9(2) . . ?
C13A C12A H12A 118.2(16) . . ?
C8B C13B C14B 118.1(2) . . ?
C12B C13B C8B 121.3(2) . . ?
C12B C13B C14B 120.6(2) . . ?
C8A C13A C14A 119.50(19) . . ?
C12A C13A C8A 120.9(2) . . ?
C12A C13A C14A 119.5(2) . . ?
O2B C14B C13B 120.1(2) . . ?
O2B C14B C15B 122.2(2) . . ?
C15B C14B C13B 117.68(19) . . ?
O2A C14A C13A 119.3(2) . . ?
O2A C14A C15A 121.1(2) . . ?
C15A C14A C13A 119.54(19) . . ?
C16B C15B C14B 120.5(2) . . ?
C20B C15B C14B 120.0(2) . . ?
C20B C15B C16B 119.5(2) . . ?
C16A C15A C14A 121.4(2) . . ?
C16A C15A C20A 119.2(2) . . ?
C20A C15A C14A 119.3(2) . . ?
C15B C16B H16B 119(2) . . ?
C17B C16B C15B 120.2(3) . . ?
C17B C16B H16B 120(2) . . ?
C15A C16A H16A 119.3(19) . . ?
C17A C16A C15A 120.3(2) . . ?
C17A C16A H16A 120.1(19) . . ?
C16B C17B H17B 120(2) . . ?
C18B C17B C16B 119.7(3) . . ?
C18B C17B H17B 120(2) . . ?
C16A C17A H17A 117(2) . . ?
C18A C17A C16A 119.9(3) . . ?
C18A C17A H17A 123(2) . . ?
C17B C18B H18B 122(2) . . ?
C17B C18B C19B 120.6(3) . . ?
C19B C18B H18B 117(2) . . ?
C17A C18A H18A 116.5(19) . . ?
C17A C18A C19A 120.2(3) . . ?
C19A C18A H18A 123.4(19) . . ?
C18A C19A H19A 117.7(19) . . ?
C20A C19A C18A 120.1(2) . . ?
C20A C19A H19A 122.2(19) . . ?
C18B C19B H19B 119(2) . . ?
C20B C19B C18B 120.3(3) . . ?
C20B C19B H19B 121(2) . . ?
C15B C20B H20B 116(2) . . ?
C19B C20B C15B 119.8(3) . . ?
C19B C20B H20B 124(2) . . ?
C15A C20A H20A 120.6(18) . . ?
C19A C20A C15A 120.3(2) . . ?
C19A C20A H20A 119.1(18) . . ?
C5A C21A H21A 119.2(17) . . ?
C22A C21A C5A 121.1(2) . . ?
C22A C21A H21A 119.7(17) . . ?
C5B C21B H21B 120.2(15) . . ?
C22B C21B C5B 121.4(2) . . ?
C22B C21B H21B 118.4(15) . . ?
C21B C22B H22B 119(2) . . ?
C21B C22B C23B 120.9(3) . . ?
C23B C22B H22B 120(2) . . ?
C21A C22A H22A 117.4(19) . . ?
C21A C22A C23A 121.2(3) . . ?
C23A C22A H22A 121.4(19) . . ?
C22B C23B H23B 122.3(19) . . ?
C24B C23B C22B 119.2(3) . . ?
C24B C23B H23B 118.5(19) . . ?
C22A C23A H23A 122(2) . . ?
C24A C23A C22A 119.1(2) . . ?
C24A C23A H23A 119(2) . . ?
C4B C24B H24B 117.5(15) . . ?
C23B C24B C4B 121.2(2) . . ?
C23B C24B H24B 121.3(15) . . ?
C4A C24A H24A 117.6(17) . . ?
C23A C24A C4A 121.4(2) . . ?
C23A C24A H24A 121.1(17) . . ?

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
Cl1A C11A C12A C13A 178.80(18) . . . . ?
Cl1B C11B C12B C13B 177.91(19) . . . . ?
O1B C1B C2B C3B 178.8(3) . . . . ?
O1B C1B C6B C5B 179.9(2) . . . . ?
O1B C1B C6B C7B 2.0(4) . . . . ?
O1A C1A C2A C3A 178.0(2) . . . . ?
O1A C1A C6A C5A -178.1(2) . . . . ?
O1A C1A C6A C7A 0.8(4) . . . . ?
O2B C14B C15B C16B 157.3(3) . . . . ?
O2B C14B C15B C20B -22.4(4) . . . . ?
O2A C14A C15A C16A -154.9(2) . . . . ?
O2A C14A C15A C20A 23.1(3) . . . . ?
N1B C8B C9B C10B 177.9(2) . . . . ?
N1B C8B C13B C12B -178.3(2) . . . . ?
N1B C8B C13B C14B 2.3(3) . . . . ?
N1A C8A C9A C10A 173.9(2) . . . . ?
N1A C8A C13A C12A -173.3(2) . . . . ?
N1A C8A C13A C14A 2.0(3) . . . . ?
C1B C2B C3B C4B 1.2(4) . . . . ?
C1B C6B C7B N1B -0.3(3) . . . . ?
C1A C2A C3A C4A -0.4(4) . . . . ?
C1A C6A C7A N1A 3.6(3) . . . . ?
C2B C1B C6B C5B -0.5(4) . . . . ?
C2B C1B C6B C7B -178.4(2) . . . . ?
C2B C3B C4B C5B -0.1(4) . . . . ?
C2B C3B C4B C24B 178.7(3) . . . . ?
C2A C1A C6A C5A 2.0(4) . . . . ?
C2A C1A C6A C7A -179.1(2) . . . . ?
C2A C3A C4A C5A 2.7(4) . . . . ?
C2A C3A C4A C24A -177.6(3) . . . . ?
C3B C4B C5B C6B -1.3(3) . . . . ?
C3B C4B C5B C21B 178.0(2) . . . . ?
C3B C4B C24B C23B -178.3(3) . . . . ?
C3A C4A C5A C6A -2.7(3) . . . . ?
C3A C4A C5A C21A 178.1(2) . . . . ?
C3A C4A C24A C23A -178.9(3) . . . . ?
C4A C5A C6A C1A 0.4(3) . . . . ?
C4A C5A C6A C7A -178.5(2) . . . . ?
C4A C5A C21A C22A 1.0(4) . . . . ?
C4B C5B C6B C1B 1.5(3) . . . . ?
C4B C5B C6B C7B 179.4(2) . . . . ?
C4B C5B C21B C22B -0.1(4) . . . . ?
C5A C4A C24A C23A 0.7(4) . . . . ?
C5A C6A C7A N1A -177.5(2) . . . . ?
C5A C21A C22A C23A 0.5(5) . . . . ?
C5B C4B C24B C23B 0.4(4) . . . . ?
C5B C6B C7B N1B -178.2(2) . . . . ?
C5B C21B C22B C23B 1.5(5) . . . . ?
C6B C1B C2B C3B -0.9(4) . . . . ?
C6B C5B C21B C22B 179.0(3) . . . . ?
C6A C1A C2A C3A -2.0(4) . . . . ?
C6A C5A C21A C22A -178.3(2) . . . . ?
C7B N1B C8B C9B 34.9(3) . . . . ?
C7B N1B C8B C13B -148.2(2) . . . . ?
C7A N1A C8A C9A 7.6(4) . . . . ?
C7A N1A C8A C13A -176.8(2) . . . . ?
C8B N1B C7B C6B 179.1(2) . . . . ?
C8B C9B C10B C11B -0.4(4) . . . . ?
C8B C13B C14B O2B 90.5(3) . . . . ?
C8B C13B C14B C15B -88.5(3) . . . . ?
C8A N1A C7A C6A -175.4(2) . . . . ?
C8A C9A C10A C11A -0.4(4) . . . . ?
C8A C13A C14A O2A -108.0(3) . . . . ?
C8A C13A C14A C15A 73.2(3) . . . . ?
C9A C8A C13A C12A 2.6(3) . . . . ?
C9A C8A C13A C14A 177.9(2) . . . . ?
C9A C10A C11A Cl1A -177.9(2) . . . . ?
C9A C10A C11A C12A 1.5(4) . . . . ?
C9B C8B C13B C12B -1.2(3) . . . . ?
C9B C8B C13B C14B 179.4(2) . . . . ?
C9B C10B C11B Cl1B -178.06(19) . . . . ?
C9B C10B C11B C12B 0.0(4) . . . . ?
C10B C11B C12B C13B -0.2(4) . . . . ?
C10A C11A C12A C13A -0.5(4) . . . . ?
C11B C12B C13B C8B 0.8(4) . . . . ?
C11B C12B C13B C14B -179.9(2) . . . . ?
C11A C12A C13A C8A -1.5(3) . . . . ?
C11A C12A C13A C14A -176.9(2) . . . . ?
C12B C13B C14B O2B -88.9(3) . . . . ?
C12B C13B C14B C15B 92.1(3) . . . . ?
C12A C13A C14A O2A 67.4(3) . . . . ?
C12A C13A C14A C15A -111.3(2) . . . . ?
C13B C8B C9B C10B 1.0(4) . . . . ?
C13B C14B C15B C16B -23.8(3) . . . . ?
C13B C14B C15B C20B 156.6(2) . . . . ?
C13A C8A C9A C10A -1.6(4) . . . . ?
C13A C14A C15A C16A 23.8(3) . . . . ?
C13A C14A C15A C20A -158.2(2) . . . . ?
C14B C15B C16B C17B -178.8(2) . . . . ?
C14B C15B C20B C19B -179.6(2) . . . . ?
C14A C15A C16A C17A 176.7(2) . . . . ?
C14A C15A C20A C19A -178.0(2) . . . . ?
C15B C16B C17B C18B -1.7(5) . . . . ?
C15A C16A C17A C18A 1.5(4) . . . . ?
C16B C15B C20B C19B 0.8(4) . . . . ?
C16B C17B C18B C19B 0.9(5) . . . . ?
C16A C15A C20A C19A 0.0(3) . . . . ?
C16A C17A C18A C19A -0.4(4) . . . . ?
C17B C18B C19B C20B 0.8(5) . . . . ?
C17A C18A C19A C20A -0.9(4) . . . . ?
C18B C19B C20B C15B -1.6(4) . . . . ?
C18A C19A C20A C15A 1.1(4) . . . . ?
C20B C15B C16B C17B 0.9(4) . . . . ?
C20A C15A C16A C17A -1.3(4) . . . . ?
C21A C5A C6A C1A 179.6(2) . . . . ?
C21A C5A C6A C7A 0.7(4) . . . . ?
C21A C22A C23A C24A -1.4(5) . . . . ?
C21B C5B C6B C1B -177.6(2) . . . . ?
C21B C5B C6B C7B 0.3(4) . . . . ?
C21B C22B C23B C24B -1.9(5) . . . . ?
C22B C23B C24B C4B 0.9(4) . . . . ?
C22A C23A C24A C4A 0.7(5) . . . . ?
C24B C4B C5B C6B 180.0(2) . . . . ?
C24B C4B C5B C21B -0.8(4) . . . . ?
C24A C4A C5A C6A 177.7(2) . . . . ?
C24A C4A C5A C21A -1.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.776
_oxdiff_exptl_absorpt_empirical_full_min 0.656
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol/chloroform'
