# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2223653'
loop_
_audit_author_name
_audit_author_address
'Angshuman Roy Choudhury'
;IISER Mohali India
India
;
_audit_update_record             
;
2022-12-01 deposited with the CCDC.	2023-09-15 downloaded from the CCDC.
;
_audit_creation_date             2021-11-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.15(C22 H15 Cl2 Cu N3 O), 0.15(C H4 O)'
_chemical_formula_sum            'C H Cl0.04 Co Cu0.04 N O'
_chemical_formula_weight         105.62
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.0804(7)
_cell_length_b                   20.1924(16)
_cell_length_c                   11.8970(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.264(4)
_cell_angle_gamma                90
_cell_volume                     2180.8(3)
_cell_formula_units_Z            27
_cell_measurement_reflns_used    111
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.402
_cell_measurement_theta_min      1.14
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.313
_exptl_absorpt_correction_T_max  0.770
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.171
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1369
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.27
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29550
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.402
_diffrn_reflns_theta_min         2.646
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker Kappa Apex'
_diffrn_measurement_method       'phi omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4282
_reflns_number_total             5358
_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       'Bruker Kappa Apex'
_computing_data_collection       'Bruker Kappa Apex'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.644
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         5358
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0767
_refine_ls_restrained_S_all      1.087
_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)+(0.1176P)²+10.8342P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2455
_refine_ls_wR_factor_ref         0.2539
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C18(H18), C19(H19), C22(H22), C21(H21), C20(H20), C11(H11),
 C13(H13), C15(H15), C6(H6), C10(H10), C14(H14), C7(H7), C8(H8)
2.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.64690(8) -0.04572(3) 1.12563(5) 0.0351(2) Uani 1 1 d . . . . .
Cl2 Cl 0.4334(2) -0.17387(10) 1.22383(14) 0.0599(5) Uani 1 1 d . . . . .
Cl1 Cl 0.6838(2) -0.05969(9) 1.30868(13) 0.0582(5) Uani 1 1 d . . . . .
O1 O 0.6232(5) 0.0470(2) 1.1375(4) 0.0440(10) Uani 1 1 d . . . . .
N2 N 0.7402(6) -0.0938(2) 0.9174(4) 0.0386(10) Uani 1 1 d . . . . .
C17 C 0.7885(6) -0.0931(2) 0.8034(4) 0.0326(10) Uani 1 1 d . . . . .
C3 C 0.7859(6) 0.0190(3) 0.9365(5) 0.0372(11) Uani 1 1 d . . . . .
H3 H 0.826509 0.016787 0.865483 0.045 Uiso 1 1 calc R . . . .
C12 C 0.5389(7) -0.1902(3) 1.1089(5) 0.0423(13) Uani 1 1 d . . . . .
C5 C 0.8679(7) 0.1977(3) 0.9954(5) 0.0416(12) Uani 1 1 d . . . . .
C9 C 0.9647(7) 0.1262(3) 0.8522(6) 0.0477(14) Uani 1 1 d . . . . .
H9 H 0.972823 0.084507 0.819778 0.057 Uiso 1 1 calc R . . . .
C18 C 0.6840(7) -0.0879(3) 0.7166(5) 0.0410(12) Uani 1 1 d . . . . .
H18 H 0.583782 -0.088354 0.731123 0.049 Uiso 1 1 calc R . . . .
C4 C 0.8715(6) 0.1346(3) 0.9437(5) 0.0358(11) Uani 1 1 d . . . . .
C19 C 0.7338(8) -0.0820(4) 0.6086(5) 0.0501(15) Uani 1 1 d . . . . .
H19 H 0.665765 -0.078881 0.549240 0.060 Uiso 1 1 calc R . . . .
N3 N 0.6072(5) -0.1376(2) 1.0633(4) 0.0363(10) Uani 1 1 d . . . . .
O2 O 0.6479(8) 0.0962(3) 0.4031(6) 0.0776(17) Uani 1 1 d . . . . .
H2 H 0.647252 0.060057 0.371804 0.116 Uiso 1 1 calc GR . . . .
C22 C 0.9367(7) -0.0926(3) 0.7831(5) 0.0448(13) Uani 1 1 d . . . . .
H22 H 1.005488 -0.097160 0.841667 0.054 Uiso 1 1 calc R . . . .
C21 C 0.9822(8) -0.0850(4) 0.6714(7) 0.0549(17) Uani 1 1 d . . . . .
H21 H 1.082106 -0.083131 0.655967 0.066 Uiso 1 1 calc R . . . .
N1 N 0.7334(5) -0.0355(2) 0.9788(4) 0.0348(9) Uani 1 1 d . . . . .
C2 C 0.7855(6) 0.0815(3) 0.9911(4) 0.0345(11) Uani 1 1 d . . . . .
C20 C 0.8810(8) -0.0806(3) 0.5866(5) 0.0489(15) Uani 1 1 d . . . . .
H20 H 0.911680 -0.076484 0.512831 0.059 Uiso 1 1 calc R . . . .
C11 C 0.7016(7) 0.1568(3) 1.1378(5) 0.0429(13) Uani 1 1 d . . . . .
H11 H 0.647552 0.164521 1.201994 0.052 Uiso 1 1 calc R . . . .
C13 C 0.5429(9) -0.2529(3) 1.0660(6) 0.0533(16) Uani 1 1 d . . . . .
H13 H 0.495740 -0.287735 1.101627 0.064 Uiso 1 1 calc R . . . .
C1 C 0.7022(6) 0.0927(3) 1.0881(4) 0.0348(11) Uani 1 1 d . . . . .
C15 C 0.6846(8) -0.2107(3) 0.9159(5) 0.0462(14) Uani 1 1 d . . . . .
H15 H 0.733447 -0.216498 0.848773 0.055 Uiso 1 1 calc R . . . .
C6 C 0.9508(9) 0.2501(3) 0.9501(7) 0.0607(19) Uani 1 1 d . . . . .
H6 H 0.947402 0.291767 0.983166 0.073 Uiso 1 1 calc R . . . .
C10 C 0.7807(8) 0.2068(3) 1.0911(6) 0.0479(14) Uani 1 1 d . . . . .
H10 H 0.776997 0.248661 1.123618 0.057 Uiso 1 1 calc R . . . .
C14 C 0.6188(9) -0.2632(3) 0.9683(6) 0.0536(16) Uani 1 1 d . . . . .
H14 H 0.625497 -0.305559 0.938094 0.064 Uiso 1 1 calc R . . . .
C7 C 1.0359(9) 0.2404(4) 0.8582(7) 0.065(2) Uani 1 1 d . . . . .
H7 H 1.088412 0.275642 0.828536 0.078 Uiso 1 1 calc R . . . .
C16 C 0.6761(6) -0.1482(3) 0.9663(5) 0.0370(11) Uani 1 1 d . . . . .
C8 C 1.0445(8) 0.1781(4) 0.8088(7) 0.0580(18) Uani 1 1 d . . . . .
H8 H 1.103591 0.171443 0.746910 0.070 Uiso 1 1 calc R . . . .
C23 C 0.6845(12) 0.0880(5) 0.5168(9) 0.085(3) Uani 1 1 d . . . . .
H23A H 0.778828 0.066829 0.524119 0.128 Uiso 1 1 calc GR . . . .
H23B H 0.611270 0.061114 0.551661 0.128 Uiso 1 1 calc GR . . . .
H23C H 0.688524 0.130549 0.552914 0.128 Uiso 1 1 calc GR . . . .


_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 Cl1 2.2141(16) . ?
Cu1 O1 1.890(4) . ?
Cu1 N3 2.028(5) . ?
Cu1 N1 1.942(5) . ?
Cl2 C12 1.718(6) . ?
O1 C1 1.315(7) . ?
N2 C17 1.435(6) . ?
N2 N1 1.387(6) . ?
N2 C16 1.378(7) . ?
C17 C18 1.390(8) . ?
C17 C22 1.373(8) . ?
C3 N1 1.306(7) . ?
C3 C2 1.419(8) . ?
C12 N3 1.350(7) . ?
C12 C13 1.366(10) . ?
C5 C4 1.417(8) . ?
C5 C6 1.412(9) . ?
C5 C10 1.413(9) . ?
C9 C4 1.404(8) . ?
C9 C8 1.380(9) . ?
C18 C19 1.377(9) . ?
C4 C2 1.448(8) . ?
C19 C20 1.368(10) . ?
N3 C16 1.342(7) . ?
O2 C23 1.396(13) . ?
C22 C21 1.408(9) . ?
C21 C20 1.353(11) . ?
C2 C1 1.412(7) . ?
C11 C1 1.422(8) . ?
C11 C10 1.365(9) . ?
C13 C14 1.380(11) . ?
C15 C14 1.373(9) . ?
C15 C16 1.400(8) . ?
C6 C7 1.367(11) . ?
C7 C8 1.392(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 Cl1 93.89(15) . . ?
O1 Cu1 N3 156.1(2) . . ?
O1 Cu1 N1 90.64(19) . . ?
N3 Cu1 Cl1 105.38(13) . . ?
N1 Cu1 Cl1 147.45(16) . . ?
N1 Cu1 N3 80.79(19) . . ?
C1 O1 Cu1 126.7(4) . . ?
N1 N2 C17 120.5(4) . . ?
C16 N2 C17 123.2(5) . . ?
C16 N2 N1 115.5(4) . . ?
C18 C17 N2 119.0(5) . . ?
C22 C17 N2 119.2(5) . . ?
C22 C17 C18 121.6(5) . . ?
N1 C3 C2 124.6(5) . . ?
N3 C12 Cl2 116.0(5) . . ?
N3 C12 C13 124.2(6) . . ?
C13 C12 Cl2 119.7(5) . . ?
C6 C5 C4 119.4(6) . . ?
C6 C5 C10 121.6(6) . . ?
C10 C5 C4 119.1(5) . . ?
C8 C9 C4 122.0(6) . . ?
C19 C18 C17 117.8(6) . . ?
C5 C4 C2 118.6(5) . . ?
C9 C4 C5 117.7(5) . . ?
C9 C4 C2 123.6(5) . . ?
C20 C19 C18 121.5(6) . . ?
C12 N3 Cu1 130.7(4) . . ?
C16 N3 Cu1 112.2(4) . . ?
C16 N3 C12 116.6(5) . . ?
C17 C22 C21 118.4(6) . . ?
C20 C21 C22 120.1(6) . . ?
N2 N1 Cu1 114.0(3) . . ?
C3 N1 Cu1 126.5(4) . . ?
C3 N1 N2 119.5(5) . . ?
C3 C2 C4 118.2(5) . . ?
C1 C2 C3 121.6(5) . . ?
C1 C2 C4 120.2(5) . . ?
C21 C20 C19 120.4(6) . . ?
C10 C11 C1 119.8(5) . . ?
C12 C13 C14 118.2(6) . . ?
O1 C1 C2 124.0(5) . . ?
O1 C1 C11 116.5(5) . . ?
C2 C1 C11 119.5(5) . . ?
C14 C15 C16 118.3(6) . . ?
C7 C6 C5 121.0(6) . . ?
C11 C10 C5 122.7(6) . . ?
C15 C14 C13 119.7(6) . . ?
C6 C7 C8 120.3(6) . . ?
N2 C16 C15 120.7(5) . . ?
N3 C16 N2 116.4(5) . . ?
N3 C16 C15 122.9(5) . . ?
C9 C8 C7 119.6(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_vc-0191_rt
_database_code_depnum_ccdc_archive 'CCDC 2223654'
loop_
_audit_author_name
_audit_author_address
'Angshuman Roy Choudhury'
;IISER Mohali India
India
;
_audit_update_record             
;
2022-12-01 deposited with the CCDC.	2023-09-15 downloaded from the CCDC.
;
_audit_creation_date             2021-04-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H29 Cl2 Cu N3 O'
_chemical_formula_sum            'C26 H29 Cl2 Cu N3 O'
_chemical_formula_weight         533.96
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   13.9524(5)
_cell_length_b                   12.3044(4)
_cell_length_c                   15.0863(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.271(3)
_cell_angle_gamma                90
_cell_volume                     2574.46(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5205
_cell_measurement_temperature    296.0(2)
_cell_measurement_theta_max      27.8870
_cell_measurement_theta_min      2.6470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.079
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29831
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.809
_diffrn_reflns_theta_min         2.511
_diffrn_ambient_temperature      296.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 118.20   0.30    3.00    --   29.89  54.00-180.00  624
  2  ω    -69.00 118.20   0.30    3.00    --   29.89  54.00   0.00  624
  3  ω    -69.00  20.10   0.30    3.00    --   29.89  54.00  90.00  297
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0439803000
_diffrn_orient_matrix_UB_12      0.0170442000
_diffrn_orient_matrix_UB_13      0.0240031000
_diffrn_orient_matrix_UB_21      0.0162684000
_diffrn_orient_matrix_UB_22      0.0188586000
_diffrn_orient_matrix_UB_23      -0.0402100000
_diffrn_orient_matrix_UB_31      -0.0203836000
_diffrn_orient_matrix_UB_32      0.0517416000
_diffrn_orient_matrix_UB_33      0.0067189000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5356
_reflns_number_total             8962
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.147
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         8962
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0568
_refine_ls_restrained_S_all      1.035
_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)+(0.1002P)²+0.4472P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1561
_refine_ls_wR_factor_ref         0.1933
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C12(H12), C16(H16), C4(H4), C9(H9), C11(H11), C2(H2), C10(H10),
 C3(H3), C7(H7), C8(H8)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C), C25(H25A,H25B,H25C)
;
_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 0.47477(2) 0.47668(2) 0.33773(2) 0.04467(13) Uani 1 1 d . . . . .
Cl1 Cl 0.39267(6) 0.44407(7) 0.20738(6) 0.0700(2) Uani 1 1 d . . . . .
Cl2 Cl 0.23198(6) 0.52716(8) 0.34193(7) 0.0765(3) Uani 1 1 d . . . . .
O1 O 0.53860(12) 0.34247(13) 0.35138(13) 0.0486(4) Uani 1 1 d . . . . .
N1 N 0.58358(14) 0.55012(16) 0.40467(15) 0.0424(4) Uani 1 1 d . . . . .
N3 N 0.40635(14) 0.60752(17) 0.37958(14) 0.0455(4) Uani 1 1 d . . . . .
N2 N 0.56323(15) 0.65741(17) 0.42680(17) 0.0520(5) Uani 1 1 d . . . . .
C18 C 0.79722(16) 0.3794(2) 0.41986(16) 0.0424(5) Uani 1 1 d . . . . .
H18 H 0.838623 0.431161 0.447954 0.051 Uiso 1 1 calc R U . . .
C13 C 0.69802(16) 0.40297(18) 0.40347(16) 0.0397(5) Uani 1 1 d . . . . .
C14 C 0.63225(17) 0.32536(18) 0.36302(17) 0.0407(5) Uani 1 1 d . . . . .
C15 C 0.66966(18) 0.22317(18) 0.33608(16) 0.0424(5) Uani 1 1 d . . . . .
C5 C 0.46809(17) 0.68685(19) 0.40789(17) 0.0450(5) Uani 1 1 d . . . . .
C12 C 0.66952(17) 0.51116(19) 0.42565(17) 0.0420(5) Uani 1 1 d . . . . .
H12 H 0.715328 0.555737 0.456819 0.050 Uiso 1 1 calc R U . . .
C16 C 0.76823(18) 0.20683(19) 0.35341(17) 0.0469(5) Uani 1 1 d . . . . .
H16 H 0.792685 0.140858 0.335891 0.056 Uiso 1 1 calc R U . . .
C6 C 0.63769(18) 0.73123(19) 0.46223(19) 0.0475(6) Uani 1 1 d . . . . .
C17 C 0.83411(17) 0.2820(2) 0.39530(17) 0.0444(5) Uani 1 1 d . . . . .
C4 C 0.4382(2) 0.7950(2) 0.4173(2) 0.0574(7) Uani 1 1 d . . . . .
H4 H 0.482215 0.849130 0.436407 0.069 Uiso 1 1 calc R U . . .
C19 C 0.94165(18) 0.2510(2) 0.41096(19) 0.0512(6) Uani 1 1 d . . . . .
C1 C 0.31132(19) 0.6337(3) 0.36591(19) 0.0543(6) Uani 1 1 d . . . . .
C23 C 0.6030(2) 0.1358(2) 0.28935(19) 0.0517(6) Uani 1 1 d . . . . .
C9 C 0.7768(2) 0.8773(3) 0.5292(3) 0.0726(9) Uani 1 1 d . . . . .
H9 H 0.822690 0.927869 0.551673 0.087 Uiso 1 1 calc R U . . .
C11 C 0.6959(2) 0.7805(2) 0.4054(2) 0.0592(7) Uani 1 1 d . . . . .
H11 H 0.688386 0.764917 0.344740 0.071 Uiso 1 1 calc R U . . .
C2 C 0.2771(2) 0.7364(3) 0.3730(2) 0.0663(8) Uani 1 1 d . . . . .
H2 H 0.211510 0.751109 0.361686 0.080 Uiso 1 1 calc R U . . .
C10 C 0.7659(2) 0.8538(3) 0.4405(3) 0.0725(9) Uani 1 1 d . . . . .
H10 H 0.805703 0.887021 0.402997 0.087 Uiso 1 1 calc R U . . .
C3 C 0.3421(2) 0.8180(3) 0.3975(2) 0.0677(8) Uani 1 1 d . . . . .
H3 H 0.320720 0.889304 0.400575 0.081 Uiso 1 1 calc R U . . .
C7 C 0.6507(2) 0.7517(3) 0.5524(2) 0.0643(8) Uani 1 1 d . . . . .
H7 H 0.613625 0.715974 0.590862 0.077 Uiso 1 1 calc R U . . .
C20 C 1.0029(2) 0.3454(3) 0.4530(3) 0.0722(9) Uani 1 1 d . . . . .
H20A H 0.995655 0.407427 0.414333 0.108 Uiso 1 1 calc R U . . .
H20B H 1.069418 0.323996 0.461402 0.108 Uiso 1 1 calc R U . . .
H20C H 0.981756 0.363581 0.509655 0.108 Uiso 1 1 calc R U . . .
C21 C 0.9525(3) 0.1520(3) 0.4726(3) 0.0792(10) Uani 1 1 d . . . . .
H21A H 0.930008 0.169922 0.528677 0.119 Uiso 1 1 calc R U . . .
H21B H 1.019152 0.131256 0.482116 0.119 Uiso 1 1 calc R U . . .
H21C H 0.915169 0.092821 0.445584 0.119 Uiso 1 1 calc R U . . .
C22 C 0.9785(2) 0.2248(3) 0.3216(2) 0.0713(9) Uani 1 1 d . . . . .
H22A H 0.941231 0.166384 0.293221 0.107 Uiso 1 1 calc R U . . .
H22B H 1.045032 0.203574 0.331495 0.107 Uiso 1 1 calc R U . . .
H22C H 0.972405 0.287917 0.284056 0.107 Uiso 1 1 calc R U . . .
C24 C 0.5383(3) 0.0896(3) 0.3543(3) 0.0802(11) Uani 1 1 d . . . . .
H24A H 0.576846 0.051675 0.401031 0.120 Uiso 1 1 calc R U . . .
H24B H 0.492991 0.040198 0.323511 0.120 Uiso 1 1 calc R U . . .
H24C H 0.504192 0.147703 0.379451 0.120 Uiso 1 1 calc R U . . .
C26 C 0.6611(3) 0.0414(3) 0.2560(3) 0.0850(12) Uani 1 1 d . . . . .
H26A H 0.702542 0.068179 0.214124 0.127 Uiso 1 1 calc R U . . .
H26B H 0.617752 -0.011719 0.227372 0.127 Uiso 1 1 calc R U . . .
H26C H 0.699423 0.008453 0.305553 0.127 Uiso 1 1 calc R U . . .
C8 C 0.7204(3) 0.8269(3) 0.5851(3) 0.0771(10) Uani 1 1 d . . . . .
H8 H 0.728644 0.842893 0.645694 0.092 Uiso 1 1 calc R U . . .
C25 C 0.5431(3) 0.1843(3) 0.2074(3) 0.0879(12) Uani 1 1 d . . . . .
H25A H 0.500312 0.238612 0.226239 0.132 Uiso 1 1 calc R U . . .
H25B H 0.506152 0.127759 0.175888 0.132 Uiso 1 1 calc R U . . .
H25C H 0.585405 0.216702 0.168809 0.132 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 Cl1 2.2018(8) . ?
Cu1 O1 1.8768(16) . ?
Cu1 N1 1.951(2) . ?
Cu1 N3 2.008(2) . ?
Cl2 C1 1.728(3) . ?
O1 C14 1.316(3) . ?
N1 N2 1.399(3) . ?
N1 C12 1.298(3) . ?
N3 C5 1.340(3) . ?
N3 C1 1.358(3) . ?
N2 C5 1.376(3) . ?
N2 C6 1.438(3) . ?
C18 H18 0.9300 . ?
C18 C13 1.409(3) . ?
C18 C17 1.372(3) . ?
C13 C14 1.416(3) . ?
C13 C12 1.439(3) . ?
C14 C15 1.437(3) . ?
C15 C16 1.386(3) . ?
C15 C23 1.541(3) . ?
C5 C4 1.406(3) . ?
C12 H12 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.404(4) . ?
C6 C11 1.384(4) . ?
C6 C7 1.375(4) . ?
C17 C19 1.541(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.371(4) . ?
C19 C20 1.537(4) . ?
C19 C21 1.529(4) . ?
C19 C22 1.528(4) . ?
C1 C2 1.359(4) . ?
C23 C24 1.513(4) . ?
C23 C26 1.534(4) . ?
C23 C25 1.535(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.361(5) . ?
C9 C8 1.363(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.390(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.377(5) . ?
C10 H10 0.9300 . ?
C3 H3 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.393(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C8 H8 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?

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 Cl1 97.59(6) . . ?
O1 Cu1 N1 91.01(8) . . ?
O1 Cu1 N3 155.09(9) . . ?
N1 Cu1 Cl1 147.80(7) . . ?
N1 Cu1 N3 80.55(8) . . ?
N3 Cu1 Cl1 102.01(6) . . ?
C14 O1 Cu1 127.41(15) . . ?
N2 N1 Cu1 113.20(15) . . ?
C12 N1 Cu1 126.95(17) . . ?
C12 N1 N2 119.8(2) . . ?
C5 N3 Cu1 111.89(15) . . ?
C5 N3 C1 117.3(2) . . ?
C1 N3 Cu1 129.20(19) . . ?
N1 N2 C6 121.85(19) . . ?
C5 N2 N1 114.6(2) . . ?
C5 N2 C6 123.5(2) . . ?
C13 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C13 121.5(2) . . ?
C18 C13 C14 121.0(2) . . ?
C18 C13 C12 116.1(2) . . ?
C14 C13 C12 122.8(2) . . ?
O1 C14 C13 122.5(2) . . ?
O1 C14 C15 119.2(2) . . ?
C13 C14 C15 118.3(2) . . ?
C14 C15 C23 121.3(2) . . ?
C16 C15 C14 117.2(2) . . ?
C16 C15 C23 121.5(2) . . ?
N3 C5 N2 116.5(2) . . ?
N3 C5 C4 122.3(2) . . ?
N2 C5 C4 121.2(2) . . ?
N1 C12 C13 123.8(2) . . ?
N1 C12 H12 118.1 . . ?
C13 C12 H12 118.1 . . ?
C15 C16 H16 117.4 . . ?
C15 C16 C17 125.2(2) . . ?
C17 C16 H16 117.4 . . ?
C11 C6 N2 119.7(3) . . ?
C7 C6 N2 119.7(3) . . ?
C7 C6 C11 120.6(3) . . ?
C18 C17 C16 116.8(2) . . ?
C18 C17 C19 124.2(2) . . ?
C16 C17 C19 119.0(2) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 C5 117.8(3) . . ?
C3 C4 H4 121.1 . . ?
C20 C19 C17 111.3(2) . . ?
C21 C19 C17 108.7(2) . . ?
C21 C19 C20 109.7(3) . . ?
C22 C19 C17 109.4(2) . . ?
C22 C19 C20 107.3(3) . . ?
C22 C19 C21 110.3(3) . . ?
N3 C1 Cl2 116.4(2) . . ?
N3 C1 C2 123.7(3) . . ?
C2 C1 Cl2 119.9(2) . . ?
C24 C23 C15 109.8(2) . . ?
C24 C23 C26 107.6(3) . . ?
C24 C23 C25 110.9(3) . . ?
C26 C23 C15 111.4(2) . . ?
C26 C23 C25 106.9(3) . . ?
C25 C23 C15 110.2(2) . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.1(3) . . ?
C8 C9 H9 120.0 . . ?
C6 C11 H11 120.5 . . ?
C6 C11 C10 118.9(3) . . ?
C10 C11 H11 120.5 . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.2(3) . . ?
C3 C2 H2 120.9 . . ?
C9 C10 C11 120.7(3) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C6 C7 H7 120.5 . . ?
C6 C7 C8 119.0(3) . . ?
C8 C7 H7 120.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C9 C8 C7 120.7(3) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C14 C13 27.4(3) . . . . ?
Cu1 O1 C14 C15 -154.36(18) . . . . ?
Cu1 N1 N2 C5 8.0(3) . . . . ?
Cu1 N1 N2 C6 -169.1(2) . . . . ?
Cu1 N1 C12 C13 -1.4(4) . . . . ?
Cu1 N3 C5 N2 -17.1(3) . . . . ?
Cu1 N3 C5 C4 162.3(2) . . . . ?
Cu1 N3 C1 Cl2 23.0(3) . . . . ?
Cu1 N3 C1 C2 -159.2(3) . . . . ?
Cl1 Cu1 O1 C14 122.4(2) . . . . ?
Cl2 C1 C2 C3 176.1(3) . . . . ?
O1 C14 C15 C16 -177.1(2) . . . . ?
O1 C14 C15 C23 3.3(4) . . . . ?
N1 Cu1 O1 C14 -26.5(2) . . . . ?
N1 N2 C5 N3 6.4(4) . . . . ?
N1 N2 C5 C4 -173.1(3) . . . . ?
N1 N2 C6 C11 78.7(3) . . . . ?
N1 N2 C6 C7 -100.9(3) . . . . ?
N3 Cu1 O1 C14 -95.9(3) . . . . ?
N3 C5 C4 C3 0.8(4) . . . . ?
N3 C1 C2 C3 -1.6(5) . . . . ?
N2 N1 C12 C13 -178.1(2) . . . . ?
N2 C5 C4 C3 -179.8(3) . . . . ?
N2 C6 C11 C10 178.4(2) . . . . ?
N2 C6 C7 C8 -177.3(3) . . . . ?
C18 C13 C14 O1 176.1(2) . . . . ?
C18 C13 C14 C15 -2.2(3) . . . . ?
C18 C13 C12 N1 171.1(2) . . . . ?
C18 C17 C19 C20 -3.0(4) . . . . ?
C18 C17 C19 C21 117.9(3) . . . . ?
C18 C17 C19 C22 -121.5(3) . . . . ?
C13 C18 C17 C16 -0.2(4) . . . . ?
C13 C18 C17 C19 179.9(2) . . . . ?
C13 C14 C15 C16 1.3(3) . . . . ?
C13 C14 C15 C23 -178.3(2) . . . . ?
C14 C13 C12 N1 -5.5(4) . . . . ?
C14 C15 C16 C17 0.2(4) . . . . ?
C14 C15 C23 C24 -68.8(3) . . . . ?
C14 C15 C23 C26 172.2(3) . . . . ?
C14 C15 C23 C25 53.7(4) . . . . ?
C15 C16 C17 C18 -0.7(4) . . . . ?
C15 C16 C17 C19 179.2(2) . . . . ?
C5 N3 C1 Cl2 -172.8(2) . . . . ?
C5 N3 C1 C2 5.0(4) . . . . ?
C5 N2 C6 C11 -98.0(3) . . . . ?
C5 N2 C6 C7 82.4(4) . . . . ?
C5 C4 C3 C2 2.8(5) . . . . ?
C12 N1 N2 C5 -174.9(2) . . . . ?
C12 N1 N2 C6 8.1(4) . . . . ?
C12 C13 C14 O1 -7.4(4) . . . . ?
C12 C13 C14 C15 174.3(2) . . . . ?
C16 C15 C23 C24 111.6(3) . . . . ?
C16 C15 C23 C26 -7.4(4) . . . . ?
C16 C15 C23 C25 -125.9(3) . . . . ?
C16 C17 C19 C20 177.1(3) . . . . ?
C16 C17 C19 C21 -62.0(3) . . . . ?
C16 C17 C19 C22 58.6(3) . . . . ?
C6 N2 C5 N3 -176.6(2) . . . . ?
C6 N2 C5 C4 3.9(4) . . . . ?
C6 C11 C10 C9 -0.4(5) . . . . ?
C6 C7 C8 C9 -1.8(5) . . . . ?
C17 C18 C13 C14 1.7(4) . . . . ?
C17 C18 C13 C12 -175.0(2) . . . . ?
C1 N3 C5 N2 176.0(2) . . . . ?
C1 N3 C5 C4 -4.5(4) . . . . ?
C1 C2 C3 C4 -2.5(5) . . . . ?
C23 C15 C16 C17 179.8(2) . . . . ?
C11 C6 C7 C8 3.1(4) . . . . ?
C10 C9 C8 C7 -0.6(5) . . . . ?
C7 C6 C11 C10 -2.0(4) . . . . ?
C8 C9 C10 C11 1.7(5) . . . . ?


_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 1.251
_oxdiff_exptl_absorpt_empirical_full_min 0.852
