# 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_CuCom_auto
_database_code_depnum_ccdc_archive 'CCDC 2241114'
loop_
_audit_author_name
_audit_author_address
'Toka Swu'
;Pondicherry University
India
;
_audit_update_record             
;
2023-02-10 deposited with the CCDC.	2023-07-25 downloaded from the CCDC.
;
_audit_creation_date             2023-02-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6439)
;
_chemical_formula_moiety         'C46 H48 Cu N2 O2'
_chemical_formula_weight         724.452
_chemical_oxdiff_formula         'C H N O Cu'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19100 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   11.5553(6)
_cell_length_b                   9.9379(6)
_cell_length_c                   16.2405(11)
_cell_angle_alpha                90
_cell_angle_beta                 91.878(5)
_cell_angle_gamma                90
_cell_volume                     1863.98(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11305
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      30.5820
_cell_measurement_theta_min      3.7320
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.52a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.291
_exptl_crystal_description       plate
_exptl_crystal_F_000             766.998
_exptl_crystal_preparation       DMF/DCM
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_diffrn_reflns_av_R_equivalents  0.1143
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.9964
_diffrn_reflns_Laue_measured_fraction_max 0.8196
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19545
_diffrn_reflns_point_group_measured_fraction_full 0.9964
_diffrn_reflns_point_group_measured_fraction_max 0.8196
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         30.29
_diffrn_reflns_theta_min         3.65
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9964
_diffrn_measured_fraction_theta_max 0.8196
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00  25.00   0.50   96.30    --    3.20 -75.00 -69.00  122
  2  ω    -36.00  18.00   0.50   96.30    --   -4.14 -75.00 -69.00  108
  3  ω    -15.00  39.00   0.50   96.30    --    3.20 -99.00 -90.00  108
  4  ω    -42.00  19.00   0.50   96.30    --   -4.14 -77.00  30.00  122
  5  ω    -70.00  -1.00   0.50   96.30    --   -4.14 -37.00  90.00  138
  6  ω    -15.00  32.00   0.50   96.30    --   -4.14 -99.00 150.00   94
  7  ω    -27.00  21.00   0.50   96.30    --   -4.14  77.00 120.00   96
  8  ω    -70.00 -45.00   0.50   96.30    --   -4.14 -37.00-180.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0161124000
_diffrn_orient_matrix_UB_12      0.0587851000
_diffrn_orient_matrix_UB_13      -0.0222923000
_diffrn_orient_matrix_UB_21      0.0508437000
_diffrn_orient_matrix_UB_22      -0.0053701000
_diffrn_orient_matrix_UB_23      -0.0230921000
_diffrn_orient_matrix_UB_31      -0.0305001000
_diffrn_orient_matrix_UB_32      -0.0400920000
_diffrn_orient_matrix_UB_33      -0.0296566000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -15
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              -10
_reflns_number_gt                3782
_reflns_number_total             4572
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.7224
_refine_diff_density_min         -0.9175
_refine_diff_density_rms         0.1788
_refine_ls_d_res_high            0.7046
_refine_ls_d_res_low             5.5810
_refine_ls_goodness_of_fit_ref   1.0475
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    43
_refine_ls_number_parameters     232
_refine_ls_number_reflns         4572
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0863
_refine_ls_restrained_S_all      1.0475
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0871P)²+10.5179P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2153
_refine_ls_wR_factor_ref         0.2249
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N13(H13), C12(H12), C14(H14)
2.b Secondary CH2 refined with riding coordinates:
 C19(H19a,H19b), C18(H18a,H18b), C15(H15a,H15b), C17(H17a,H17b), C16(H16a,H16b)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C25(H25), C5(H5), C7(H7), C9(H9), C21(H21), C4(H4), C24(H24),
 C22(H22), C23(H23), C8(H8)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.5 0.5 0.5 0.0166(2) Uani 1.000000 2 S T P
O26 O 0.3866(2) 0.3659(3) 0.47328(18) 0.0195(6) Uani 1.000000 1 . . .
N13 N 0.4123(3) 0.6360(3) 0.4305(2) 0.0161(6) Uani 1.000000 1 . . .
H13 H 0.4632(3) 0.7064(3) 0.4212(2) 0.0194(8) Uiso 1.000000 1 R . .
C12 C 0.3839(3) 0.5737(4) 0.3485(2) 0.0152(7) Uani 1.000000 1 . . .
H12 H 0.3553(3) 0.6462(4) 0.3102(2) 0.0182(8) Uiso 1.000000 1 R . .
C10 C 0.1747(3) 0.5635(4) 0.2346(3) 0.0198(8) Uani 1.000000 1 . . .
H10 H 0.2318(3) 0.6309(4) 0.2273(3) 0.0237(9) Uiso 1.000000 1 R . .
C3 C 0.2971(3) 0.3754(4) 0.4198(2) 0.0165(7) Uani 1.000000 1 . . .
C11 C 0.1898(3) 0.4709(4) 0.3006(3) 0.0178(8) Uani 1.000000 1 . . .
C14 C 0.3097(3) 0.6957(4) 0.4724(2) 0.0171(7) Uani 1.000000 1 . . .
H14 H 0.2569(3) 0.6205(4) 0.4873(2) 0.0205(9) Uiso 1.000000 1 R . .
C6 C 0.1010(3) 0.3714(4) 0.3097(3) 0.0194(8) Uani 1.000000 1 . . .
C19 C 0.3511(3) 0.7647(4) 0.5514(2) 0.0196(8) Uani 1.000000 1 . . .
H19a H 0.3926(3) 0.6989(4) 0.5874(2) 0.0236(9) Uiso 1.000000 1 R . .
H19b H 0.4059(3) 0.8376(4) 0.5382(2) 0.0236(9) Uiso 1.000000 1 R . .
C25 C 0.4777(3) 0.4039(4) 0.2570(3) 0.0219(8) Uani 1.000000 1 . . .
H25 H 0.4022(3) 0.3706(4) 0.2442(3) 0.0262(10) Uiso 1.000000 1 R . .
C20 C 0.4912(3) 0.5104(4) 0.3124(2) 0.0167(7) Uani 1.000000 1 . . .
C5 C 0.1121(3) 0.2777(4) 0.3750(3) 0.0231(8) Uani 1.000000 1 . . .
H5 H 0.0532(3) 0.2124(4) 0.3820(3) 0.0277(10) Uiso 1.000000 1 R . .
C2 C 0.2875(3) 0.4718(4) 0.3578(3) 0.0176(7) Uani 1.000000 1 . . .
C7 C 0.0046(3) 0.3692(4) 0.2530(3) 0.0232(9) Uani 1.000000 1 . . .
H7 H -0.0537(3) 0.3028(4) 0.2590(3) 0.0278(10) Uiso 1.000000 1 R . .
C9 C 0.0798(4) 0.5589(4) 0.1807(3) 0.0240(9) Uani 1.000000 1 . . .
H9 H 0.0726(4) 0.6225(4) 0.1372(3) 0.0288(10) Uiso 1.000000 1 R . .
C21 C 0.6034(3) 0.5574(4) 0.3303(3) 0.0201(8) Uani 1.000000 1 . . .
H21 H 0.6148(3) 0.6301(4) 0.3677(3) 0.0241(9) Uiso 1.000000 1 R . .
C18 C 0.2490(4) 0.8234(4) 0.5967(3) 0.0246(9) Uani 1.000000 1 . . .
H18a H 0.1963(4) 0.7498(4) 0.6124(3) 0.0296(10) Uiso 1.000000 1 R . .
H18b H 0.2778(4) 0.8682(4) 0.6478(3) 0.0296(10) Uiso 1.000000 1 R . .
C4 C 0.2064(4) 0.2793(4) 0.4283(3) 0.0220(8) Uani 1.000000 1 . . .
H4 H 0.2115(4) 0.2154(4) 0.4718(3) 0.0264(10) Uiso 1.000000 1 R . .
C24 C 0.5724(4) 0.3450(5) 0.2198(3) 0.0261(9) Uani 1.000000 1 . . .
H24 H 0.5612(4) 0.2732(5) 0.1818(3) 0.0313(11) Uiso 1.000000 1 R . .
C22 C 0.6992(4) 0.4983(4) 0.2936(3) 0.0253(9) Uani 1.000000 1 . . .
H22 H 0.7749(4) 0.5310(4) 0.3062(3) 0.0304(10) Uiso 1.000000 1 R . .
C23 C 0.6833(4) 0.3923(5) 0.2389(3) 0.0255(9) Uani 1.000000 1 . . .
H23 H 0.7483(4) 0.3518(5) 0.2144(3) 0.0306(11) Uiso 1.000000 1 R . .
C8 C -0.0065(4) 0.4598(4) 0.1901(3) 0.0245(9) Uani 1.000000 1 . . .
H8 H -0.0717(4) 0.4563(4) 0.1529(3) 0.0293(10) Uiso 1.000000 1 R . .
C15 C 0.2404(4) 0.7947(4) 0.4170(3) 0.0258(9) Uani 1.000000 1 . . .
H15a H 0.2929(4) 0.8658(4) 0.3976(3) 0.0310(11) Uiso 1.000000 1 R . .
H15b H 0.2085(4) 0.7462(4) 0.3681(3) 0.0310(11) Uiso 1.000000 1 R . .
C17 C 0.1824(4) 0.9248(5) 0.5429(3) 0.0319(10) Uani 1.000000 1 . . .
H17a H 0.1150(4) 0.9588(5) 0.5727(3) 0.0383(12) Uiso 1.000000 1 R . .
H17b H 0.2332(4) 1.0022(5) 0.5310(3) 0.0383(12) Uiso 1.000000 1 R . .
C16 C 0.1411(4) 0.8599(5) 0.4628(3) 0.0352(12) Uani 1.000000 1 . . .
H16a H 0.1037(4) 0.9290(5) 0.4270(3) 0.0423(14) Uiso 1.000000 1 R . .
H16b H 0.0824(4) 0.7906(5) 0.4746(3) 0.0423(14) Uiso 1.000000 1 R . .


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 O26 1.909(3) . ?
Cu1 O26 1.909(3) 3_666 ?
Cu1 N13 2.013(3) . ?
Cu1 N13 2.013(3) 3_666 ?
O26 C3 1.332(4) . ?
N13 C12 1.496(5) . ?
N13 C14 1.508(5) . ?
C12 C20 1.525(5) . ?
C12 C2 1.516(5) . ?
C10 C11 1.419(5) . ?
C10 C9 1.382(5) . ?
C3 C2 1.393(5) . ?
C3 C4 1.428(5) . ?
C11 C6 1.436(5) . ?
C11 C2 1.438(5) . ?
C14 C19 1.518(5) . ?
C14 C15 1.539(5) . ?
C6 C5 1.414(6) . ?
C6 C7 1.422(5) . ?
C19 C18 1.528(6) . ?
C25 C20 1.395(6) . ?
C25 C24 1.395(6) . ?
C20 C21 1.399(5) . ?
C5 C4 1.369(6) . ?
C7 C8 1.364(6) . ?
C9 C8 1.414(6) . ?
C21 C22 1.403(6) . ?
C18 C17 1.526(6) . ?
C24 C23 1.391(6) . ?
C22 C23 1.386(7) . ?
C15 C16 1.531(6) . ?
C17 C16 1.515(7) . ?

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
O26 Cu1 O26 180.0 3_666 . ?
N13 Cu1 O26 90.70(12) 3_666 3_666 ?
N13 Cu1 O26 89.30(12) 3_666 . ?
N13 Cu1 O26 90.70(12) . . ?
N13 Cu1 O26 89.30(12) . 3_666 ?
N13 Cu1 N13 180.0 3_666 . ?
C3 O26 Cu1 127.7(2) . 3_666 ?
C12 N13 Cu1 108.3(2) . . ?
C14 N13 Cu1 113.6(2) . . ?
C14 N13 C12 114.3(3) . . ?
C20 C12 N13 110.8(3) . . ?
C2 C12 N13 109.2(3) . . ?
C2 C12 C20 111.8(3) . . ?
C9 C10 C11 122.2(4) . . ?
C2 C3 O26 124.2(3) . . ?
C4 C3 O26 116.5(3) . . ?
C4 C3 C2 119.2(3) . . ?
C6 C11 C10 117.0(3) . . ?
C2 C11 C10 123.9(4) . . ?
C2 C11 C6 119.1(3) . . ?
C19 C14 N13 109.1(3) . . ?
C15 C14 N13 113.0(3) . . ?
C15 C14 C19 110.4(3) . . ?
C5 C6 C11 118.8(3) . . ?
C7 C6 C11 119.4(4) . . ?
C7 C6 C5 121.7(4) . . ?
C18 C19 C14 110.7(3) . . ?
C24 C25 C20 121.6(4) . . ?
C25 C20 C12 119.1(3) . . ?
C21 C20 C12 122.8(3) . . ?
C21 C20 C25 118.1(4) . . ?
C4 C5 C6 121.2(4) . . ?
C3 C2 C12 119.3(3) . . ?
C11 C2 C12 120.3(3) . . ?
C11 C2 C3 120.3(3) . . ?
C8 C7 C6 121.8(4) . . ?
C8 C9 C10 120.2(4) . . ?
C22 C21 C20 120.7(4) . . ?
C17 C18 C19 111.0(4) . . ?
C5 C4 C3 121.2(4) . . ?
C23 C24 C25 119.5(4) . . ?
C23 C22 C21 120.1(4) . . ?
C22 C23 C24 120.0(4) . . ?
C9 C8 C7 119.4(4) . . ?
C16 C15 C14 111.8(4) . . ?
C16 C17 C18 110.5(4) . . ?
C17 C16 C15 112.1(4) . . ?

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 O26 C3 C2 18.1(4) . . . . ?
Cu1 O26 C3 C2 18.1(4) 3_666 . . . ?
Cu1 O26 C3 C4 -161.7(3) . . . . ?
Cu1 O26 C3 C4 -161.7(3) 3_666 . . . ?
Cu1 N13 C12 C20 -49.7(2) 3_666 . . . ?
Cu1 N13 C12 C20 -49.7(2) . . . . ?
Cu1 N13 C12 C2 73.9(2) . . . . ?
Cu1 N13 C12 C2 73.9(2) 3_666 . . . ?
Cu1 N13 C14 C19 59.4(2) . . . . ?
Cu1 N13 C14 C19 59.4(2) 3_666 . . . ?
Cu1 N13 C14 C15 -177.4(3) 3_666 . . . ?
Cu1 N13 C14 C15 -177.4(3) . . . . ?
O26 C3 C2 C12 0.3(5) . . . . ?
O26 C3 C2 C11 177.4(4) . . . . ?
O26 C3 C4 C5 -178.0(4) . . . . ?
N13 C12 C20 C25 153.7(3) . . . . ?
N13 C12 C20 C21 -28.4(4) . . . . ?
N13 C12 C2 C3 -49.9(3) . . . . ?
N13 C12 C2 C11 133.1(3) . . . . ?
N13 C14 C19 C18 -178.5(3) . . . . ?
N13 C14 C15 C16 -176.6(4) . . . . ?
C12 C20 C25 C24 177.8(4) . . . . ?
C12 C20 C21 C22 -178.1(4) . . . . ?
C12 C2 C3 C4 -179.9(4) . . . . ?
C12 C2 C11 C10 -1.5(4) . . . . ?
C12 C2 C11 C6 178.6(4) . . . . ?
C10 C11 C6 C5 -179.6(4) . . . . ?
C10 C11 C6 C7 0.6(4) . . . . ?
C10 C11 C2 C3 -178.5(4) . . . . ?
C10 C9 C8 C7 0.3(5) . . . . ?
C3 C2 C11 C6 1.6(5) . . . . ?
C3 C4 C5 C6 -0.2(5) . . . . ?
C11 C6 C5 C4 -1.0(5) . . . . ?
C11 C6 C7 C8 -0.4(5) . . . . ?
C14 C19 C18 C17 -58.8(4) . . . . ?
C14 C15 C16 C17 53.4(4) . . . . ?
C6 C7 C8 C9 -0.1(5) . . . . ?
C19 C18 C17 C16 57.0(4) . . . . ?
C25 C20 C21 C22 -0.2(4) . . . . ?
C25 C24 C23 C22 -0.9(5) . . . . ?
C20 C21 C22 C23 0.0(5) . . . . ?
C21 C22 C23 C24 0.5(5) . . . . ?
C18 C17 C16 C15 -54.4(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 67.2 7.9 ?
2 -0.083 0.408 0.010 8.0 0.0 ?
3 0.083 0.592 -0.010 8.0 0.4 ?
4 0.500 0.000 0.000 67.2 7.9 ?
5 0.417 0.092 0.510 8.0 0.0 ?
6 0.583 0.908 0.490 8.0 0.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_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 6.654
_oxdiff_exptl_absorpt_empirical_full_min 0.253
