# Supplementary Information (SI) for Dalton Transactions.
# 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_167
_database_code_depnum_ccdc_archive 'CCDC 2431427'
_audit_update_record             
;
2025-03-14 deposited with the CCDC.	2025-07-04 downloaded from the CCDC.
;
_audit_creation_date             2024-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         '0.25(C108 H96 N28 O24 Zn4)'
_chemical_formula_sum            'C27 H24 N7 O6 Zn'
_chemical_formula_weight         607.94
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
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'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'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'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'
Zn -1.55628 0.70462 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410003662
'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 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'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 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'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      cubic
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_space_group_name_Hall           '-P 2ac 2ab 3'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 z,x,y
3 y,z,x
4 -y+1/2,-z,x+1/2
5 z+1/2,-x+1/2,-y
6 -y,z+1/2,-x+1/2
7 -z+1/2,-x,y+1/2
8 -z,x+1/2,-y+1/2
9 y+1/2,-z+1/2,-x
10 x+1/2,-y+1/2,-z
11 -x,y+1/2,-z+1/2
12 -x+1/2,-y,z+1/2
13 -x,-y,-z
14 -z,-x,-y
15 -y,-z,-x
16 y-1/2,z,-x-1/2
17 -z-1/2,x-1/2,y
18 y,-z-1/2,x-1/2
19 z-1/2,x,-y-1/2
20 z,-x-1/2,y-1/2
21 -y-1/2,z-1/2,x
22 -x-1/2,y-1/2,z
23 x,-y-1/2,z-1/2
24 x-1/2,y,-z-1/2

_symmetry_Int_Tables_number      205
_cell_length_a                   19.60237(11)
_cell_length_b                   19.60237(11)
_cell_length_c                   19.60237(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7532.27(7)
_cell_formula_units_Z            7.99992
_cell_measurement_reflns_used    9113
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.4702
_cell_measurement_theta_min      2.7814
_exptl_absorpt_coefficient_mu    1.250
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.0721
_exptl_crystal_description       needle
_exptl_crystal_F_000             2499.4279
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_av_unetI/netI     0.0101
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14271
_diffrn_reflns_theta_full        68.1516
_diffrn_reflns_theta_max         68.15
_diffrn_reflns_theta_min         3.91
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.9922
_diffrn_measured_fraction_theta_max 0.9922
_diffrn_measurement_device_type  
'CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              0
_reflns_limit_k_max              23
_reflns_limit_k_min              1
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                2085
_reflns_number_total             2289
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.5012
_refine_diff_density_min         -0.5676
_refine_diff_density_rms         0.0670
_refine_ls_d_res_high            0.8306
_refine_ls_d_res_low             11.3174
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0263
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    14
_refine_ls_number_parameters     126
_refine_ls_number_reflns         2289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0493
_refine_ls_restrained_S_all      1.0263
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1070P)²+4.0535P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1596
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
3. Others
 Fixed Sof: H14b(0.33333) H14a(0.33333) H14c(0.33333) O4(0.33333) H4a(0.33333)
 H4b(0.33333) H4a(0.33333) H4b(0.33333)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), N1(H1)
4.b Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c)
;
_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
Zn1 Zn 0.601899(14) 0.101899(14) 0.398101(14) 0.0382(3) Uani 1.000000 3 S T P
O1 O 0.54767(8) 0.15077(10) 0.46511(9) 0.0551(5) Uani 1.000000 1 . . .
O2 O 0.63880(9) 0.19126(11) 0.51762(10) 0.0593(5) Uani 1.000000 1 . . .
N2 N 0.32059(10) 0.17414(10) 0.73705(10) 0.0446(5) Uani 1.000000 1 . . .
N1 N 0.40600(9) 0.25678(11) 0.73728(11) 0.0478(5) Uani 1.000000 1 . . .
C1 C 0.57701(11) 0.17944(12) 0.51556(12) 0.0418(5) Uani 1.000000 1 . . .
C8 C 0.34825(11) 0.22910(12) 0.76488(11) 0.0403(5) Uani 1.000000 1 . . .
C5 C 0.44514(12) 0.23449(12) 0.68160(12) 0.0434(5) Uani 1.000000 1 . . .
C2 C 0.53156(12) 0.19886(12) 0.57344(12) 0.0428(5) Uani 1.000000 1 . . .
C6 C 0.51035(13) 0.26166(14) 0.67629(14) 0.0569(7) Uani 1.000000 1 . . .
C7 C 0.55257(13) 0.24401(15) 0.62320(14) 0.0585(7) Uani 1.000000 1 . . .
C3 C 0.46684(14) 0.17228(15) 0.57913(14) 0.0614(8) Uani 1.000000 1 . . .
C4 C 0.42421(14) 0.18914(17) 0.63212(15) 0.0665(8) Uani 1.000000 1 . . .
N3 N 0.66149(14) 0.16149(14) 0.33851(14) 0.1005(19) Uani 1.000000 3 S T P
C9 C 0.6628(4) 0.1362(6) 0.2661(3) 0.245(5) Uani 1.000000 1 . . .
H3 H 0.45147(14) 0.14193(15) 0.54606(14) 0.0736(9) Uiso 1.000000 1 R . .
H4 H 0.38094(14) 0.16984(17) 0.63462(15) 0.0798(10) Uiso 1.000000 1 R . .
H6 H 0.52567(13) 0.29226(14) 0.70916(14) 0.0683(9) Uiso 1.000000 1 R . .
H7 H 0.59605(13) 0.26282(15) 0.62076(14) 0.0702(9) Uiso 1.000000 1 R . .
H1 H 0.42050(9) 0.29323(11) 0.75693(11) 0.0574(6) Uiso 1.000000 1 R . .
H9a H 0.673(5) 0.0883(12) 0.2657(4) 0.367(7) Uiso 1.000000 1 GR . .
H9b H 0.6190(17) 0.144(5) 0.2454(16) 0.367(7) Uiso 1.000000 1 GR . .
H9c H 0.697(3) 0.160(4) 0.2410(13) 0.367(7) Uiso 1.000000 1 GR . .


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
Zn1 O1 1.9423(17) 9_556 ?
Zn1 O1 1.9423(17) . ?
Zn1 O1 1.9423(17) 8_645 ?
Zn1 N3 2.023(5) . ?
O1 C1 1.275(3) . ?
O2 C1 1.234(3) . ?
N2 C8 1.324(3) . ?
N2 C8 1.351(3) 5_456 ?
N1 C8 1.367(3) . ?
N1 C5 1.404(3) . ?
N1 H1 0.8600 . ?
C1 C2 1.492(3) . ?
C5 C6 1.389(3) . ?
C5 C4 1.378(3) . ?
C2 C7 1.380(3) . ?
C2 C3 1.376(3) . ?
C6 C7 1.374(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C3 C4 1.373(4) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
N3 C9 1.504(8) 9_556 ?
N3 C9 1.504(8) . ?
N3 C9 1.504(8) 8_645 ?
C9 H9a 0.9600 . ?
C9 H9b 0.9600 . ?
C9 H9c 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 Zn1 O1 103.49(6) . 9_556 ?
O1 Zn1 O1 103.49(7) 8_645 9_556 ?
O1 Zn1 O1 103.49(6) 8_645 . ?
N3 Zn1 O1 114.94(6) . 9_556 ?
N3 Zn1 O1 114.94(6) . 8_645 ?
N3 Zn1 O1 114.94(6) . . ?
C1 O1 Zn1 119.69(15) . 8_645 ?
C5 N1 C8 129.54(19) . . ?
H1 N1 C8 115.23(12) . . ?
H1 N1 C5 115.23(12) . . ?
O2 C1 O1 123.4(2) . . ?
C2 C1 O1 115.67(19) . . ?
C2 C1 O2 120.9(2) . . ?
N1 C8 N2 119.95(19) . . ?
N1 C8 N2 113.20(18) . 4_565 ?
C6 C5 N1 116.2(2) . . ?
C4 C5 N1 125.8(2) . . ?
C4 C5 C6 117.9(2) . . ?
C7 C2 C1 121.5(2) . . ?
C3 C2 C1 121.0(2) . . ?
C3 C2 C7 117.4(2) . . ?
C7 C6 C5 121.0(2) . . ?
H6 C6 C5 119.51(14) . . ?
H6 C6 C7 119.51(15) . . ?
C6 C7 C2 121.1(2) . . ?
H7 C7 C2 119.43(14) . . ?
H7 C7 C6 119.43(15) . . ?
C4 C3 C2 122.1(2) . . ?
H3 C3 C2 118.96(15) . . ?
H3 C3 C4 118.96(15) . . ?
C3 C4 C5 120.4(2) . . ?
H4 C4 C5 119.79(14) . . ?
H4 C4 C3 119.79(15) . . ?
C9 N3 Zn1 111.4(4) 9_556 . ?
C9 N3 Zn1 111.4(4) 8_645 . ?
C9 N3 Zn1 111.4(4) . . ?
C9 N3 C9 107.5(4) 9_556 . ?
C9 N3 C9 107.5(4) 8_645 . ?
C9 N3 C9 107.5(4) 9_556 8_645 ?
H9a C9 N3 109.5 . . ?
H9b C9 N3 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 N3 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?

_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 0.000 0.000 28.3 2.2 ?
2 0.000 0.000 0.500 674.8 174.6 ?
3 0.000 0.500 0.000 674.8 174.6 ?
4 0.000 0.500 0.500 28.3 2.2 ?
5 0.500 0.000 0.000 674.8 174.6 ?
6 0.500 0.500 0.500 674.8 174.6 ?
7 0.500 0.000 0.500 28.3 2.2 ?
8 0.500 0.500 0.000 28.3 2.2 ?


_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_ZS301
_database_code_depnum_ccdc_archive 'CCDC 2434656'
_audit_update_record             
;
2025-03-27 deposited with the CCDC.	2025-07-04 downloaded from the CCDC.
;
_audit_creation_date             2025-03-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         '0.5(C102 H78 Cu4 N28 O24)'
_chemical_formula_sum            'C51.002 H39.002 Cu2 N14.001 O12'
_chemical_formula_weight         1167.10
_chemical_oxdiff_formula         'C200 H144 Cu8 N72 O48 '
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
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'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'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'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 -1.96878 0.60861 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'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 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'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 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'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      cubic
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_space_group_name_Hall           '-P 2ac 2ab 3'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 z,x,y
3 y,z,x
4 -y+1/2,-z,x+1/2
5 z+1/2,-x+1/2,-y
6 -y,z+1/2,-x+1/2
7 -z+1/2,-x,y+1/2
8 -z,x+1/2,-y+1/2
9 y+1/2,-z+1/2,-x
10 x+1/2,-y+1/2,-z
11 -x,y+1/2,-z+1/2
12 -x+1/2,-y,z+1/2
13 -x,-y,-z
14 -z,-x,-y
15 -y,-z,-x
16 y-1/2,z,-x-1/2
17 -z-1/2,x-1/2,y
18 y,-z-1/2,x-1/2
19 z-1/2,x,-y-1/2
20 z,-x-1/2,y-1/2
21 -y-1/2,z-1/2,x
22 -x-1/2,y-1/2,z
23 x,-y-1/2,z-1/2
24 x-1/2,y,-z-1/2

_symmetry_Int_Tables_number      205
_cell_length_a                   19.60940(10)
_cell_length_b                   19.60940(10)
_cell_length_c                   19.60940(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7540.37(7)
_cell_formula_units_Z            3.99984
_cell_measurement_reflns_used    8352
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.5760
_cell_measurement_theta_min      2.2430
_exptl_absorpt_coefficient_mu    1.147
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.0280
_exptl_crystal_description       block
_exptl_crystal_F_000             2379.9101
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12659
_diffrn_reflns_theta_full        68.1004
_diffrn_reflns_theta_max         68.10
_diffrn_reflns_theta_min         3.90
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.9891
_diffrn_measured_fraction_theta_max 0.9857
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00  31.00   0.50    2.50    --  -41.25  21.00 120.00  118
  2  ω    -22.00  30.00   0.50    2.50    --  -41.25  21.00 150.00  104
  3  ω     26.00  79.00   0.50   10.00    --   94.50 -66.00  59.00  106
  4  ω     28.00  53.00   0.50   10.00    --   94.50 -50.00-150.00   50
  5  ω    129.00 158.00   0.50   10.00    --   94.50  96.00-120.00   58
  6  ω     87.00 163.00   0.50   10.00    --   94.50 137.00-162.00  152
  7  ω    102.00 138.00   0.50   10.00    --   94.50 115.00 120.00   72
  8  ω    -28.00  31.00   0.50    2.50    --  -41.25  21.00-150.00  118
  9  ω   -148.00 -79.00   0.50   10.00    --  -80.25-115.00  31.00  138
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0189053000
_diffrn_orient_matrix_UB_12      -0.0761228000
_diffrn_orient_matrix_UB_13      0.0045986000
_diffrn_orient_matrix_UB_21      0.0751313000
_diffrn_orient_matrix_UB_22      0.0194313000
_diffrn_orient_matrix_UB_23      0.0122661000
_diffrn_orient_matrix_UB_31      -0.0129823000
_diffrn_orient_matrix_UB_32      0.0014385000
_diffrn_orient_matrix_UB_33      0.0774569000
_diffrn_oxdiff_digest_frames     
;
014ecf8f04601ce2ba5cea3bd7ebafd36f00916f459
;
_diffrn_oxdiff_digest_hkl        
;
01221615dc737c9d22927c5d0ef97eb7c328ad
;
_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         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              0
_reflns_limit_k_max              23
_reflns_limit_k_min              1
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                2107
_reflns_number_total             2274
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.9106
_refine_diff_density_min         -0.2634
_refine_diff_density_rms         0.0664
_refine_ls_d_res_high            0.8309
_refine_ls_d_res_low             11.3215
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0300
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    14
_refine_ls_number_parameters     126
_refine_ls_number_reflns         2274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0560
_refine_ls_restrained_S_all      1.0300
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0994P)²+6.2711P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1680
_refine_ls_wR_factor_ref         0.1699
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H14A(0.33333) H14B(0.33333) H14C(0.33333) H14b(0.33333)
 H14a(0.33333) O3(0.166667) H3b(0.5) H3a(0.5) C19(0.5) H19a(0.5) H19b(0.5)
 H19c(0.5) O0aa(0.083333) O0aa(0.083333)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), N1(H1)
3.b Idealised Me refined as rotating group:
 C19(H19a,H19b,H19c)
;
_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 -0.102042(18) 0.602042(18) 0.397958(18) 0.0404(3) Uani 1.000000 3 S T P
O2 O -0.04690(10) 0.65067(12) 0.46487(11) 0.0627(6) Uani 1.000000 1 . . .
O1 O -0.13787(10) 0.69098(13) 0.51687(12) 0.0676(6) Uani 1.000000 1 . . .
N2 N 0.17901(12) 0.67341(12) 0.73751(11) 0.0498(6) Uani 1.000000 1 . . .
N1 N 0.09353(12) 0.75584(13) 0.73799(12) 0.0533(6) Uani 1.000000 1 . . .
C8 C 0.15124(13) 0.72890(13) 0.76504(13) 0.0446(6) Uani 1.000000 1 . . .
C5 C 0.05461(14) 0.73403(14) 0.68183(14) 0.0482(6) Uani 1.000000 1 . . .
C1 C -0.07621(13) 0.67923(14) 0.51501(14) 0.0477(6) Uani 1.000000 1 . . .
C2 C -0.03069(13) 0.69885(14) 0.57307(14) 0.0487(6) Uani 1.000000 1 . . .
C4 C -0.01172(15) 0.75924(18) 0.67733(17) 0.0642(9) Uani 1.000000 1 . . .
C7 C 0.03484(15) 0.67401(17) 0.57774(16) 0.0614(8) Uani 1.000000 1 . . .
C3 C -0.05308(16) 0.74203(18) 0.62405(17) 0.0640(9) Uani 1.000000 1 . . .
C6 C 0.07705(16) 0.69011(18) 0.63167(17) 0.0649(9) Uani 1.000000 1 . . .
H3 H -0.09706(16) 0.75966(18) 0.62203(17) 0.0768(10) Uiso 1.000000 1 R . .
H4 H -0.02803(15) 0.78822(18) 0.71115(17) 0.0771(10) Uiso 1.000000 1 R . .
H6 H 0.12055(16) 0.67139(18) 0.63420(17) 0.0779(10) Uiso 1.000000 1 R . .
H7 H 0.05113(15) 0.64552(17) 0.54350(16) 0.0737(10) Uiso 1.000000 1 R . .
H1 H 0.07846(12) 0.79170(13) 0.75827(12) 0.0640(7) Uiso 1.000000 1 R . .
N3 N -0.16169(18) 0.66169(18) 0.33831(18) 0.115(2) Uani 1.000000 3 S T P
C19 C -0.1345(7) 0.7327(5) 0.3341(6) 0.123(4) Uani 0.500000 1 . . .
H19a H -0.131(5) 0.752(2) 0.3791(8) 0.185(6) Uiso 0.500000 1 GR . .
H19b H -0.090(2) 0.7320(7) 0.313(5) 0.185(6) Uiso 0.500000 1 GR . .
H19c H -0.165(3) 0.7601(14) 0.307(5) 0.185(6) Uiso 0.500000 1 GR . .


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 O2 1.949(2) 4_565 ?
Cu1 O2 1.949(2) . ?
Cu1 O2 1.949(2) 5_456 ?
Cu1 N3 2.026(6) . ?
O2 C1 1.269(3) . ?
O1 C1 1.232(3) . ?
N2 C8 1.331(3) . ?
N2 C8 1.351(3) 8_656 ?
N1 C8 1.357(3) . ?
N1 C5 1.407(3) . ?
N1 H1 0.8600 . ?
C5 C4 1.394(4) . ?
C5 C6 1.380(4) . ?
C1 C2 1.497(4) . ?
C2 C7 1.377(4) . ?
C2 C3 1.382(4) . ?
C4 C3 1.365(4) . ?
C4 H4 0.9300 . ?
C7 C6 1.379(4) . ?
C7 H7 0.9300 . ?
C3 H3 0.9300 . ?
C6 H6 0.9300 . ?
N3 C19 1.493(11) 5_456 ?
N3 C19 1.493(11) . ?
N3 C19 1.493(11) 4_565 ?
C19 H19a 0.9600 . ?
C19 H19b 0.9600 . ?
C19 H19c 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
O2 Cu1 O2 103.13(11) . 4_565 ?
O2 Cu1 O2 103.13(9) 5_456 4_565 ?
O2 Cu1 O2 103.13(11) 5_456 . ?
N3 Cu1 O2 115.24(7) . 4_565 ?
N3 Cu1 O2 115.24(7) . . ?
N3 Cu1 O2 115.24(7) . 5_456 ?
C1 O2 Cu1 119.09(18) . 5_456 ?
C5 N1 C8 129.8(2) . . ?
H1 N1 C8 115.10(14) . . ?
H1 N1 C5 115.10(14) . . ?
N1 C8 N2 113.3(2) . 9_466 ?
N1 C8 N2 120.1(2) . . ?
C4 C5 N1 116.6(2) . . ?
C6 C5 N1 125.1(2) . . ?
C6 C5 C4 118.3(3) . . ?
O1 C1 O2 123.4(3) . . ?
C2 C1 O2 115.6(2) . . ?
C2 C1 O1 121.0(2) . . ?
C7 C2 C1 121.1(2) . . ?
C3 C2 C1 121.2(2) . . ?
C3 C2 C7 117.7(3) . . ?
C3 C4 C5 121.0(3) . . ?
H4 C4 C5 119.50(16) . . ?
H4 C4 C3 119.50(17) . . ?
C6 C7 C2 122.0(3) . . ?
H7 C7 C2 119.01(17) . . ?
H7 C7 C6 119.01(17) . . ?
C4 C3 C2 121.1(3) . . ?
H3 C3 C2 119.45(17) . . ?
H3 C3 C4 119.45(17) . . ?
C7 C6 C5 119.9(3) . . ?
H6 C6 C5 120.06(16) . . ?
H6 C6 C7 120.06(16) . . ?
C19 N3 Cu1 111.4(5) 5_456 . ?
C19 N3 Cu1 111.4(5) . . ?
C19 N3 Cu1 111.4(5) 4_565 . ?
C19 N3 C19 107.5(6) 4_565 5_456 ?
C19 N3 C19 107.5(7) 4_565 . ?
C19 N3 C19 107.5(7) . 5_456 ?
H19a C19 N3 109.5 . 4_565 ?
H19b C19 N3 109.5 . 4_565 ?
H19b C19 H19a 109.5 . . ?
H19c C19 N3 109.5 . 4_565 ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?

_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 0.000 0.000 30.0 0.0 ?
2 0.000 0.000 0.500 677.9 191.3 ?
3 0.000 0.500 0.000 677.9 191.3 ?
4 0.000 0.500 0.500 30.0 0.0 ?
5 0.500 0.000 0.000 677.9 191.3 ?
6 0.500 0.500 0.500 677.9 191.3 ?
7 0.500 0.000 0.500 30.0 0.0 ?
8 0.500 0.500 0.000 30.0 0.0 ?


_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 1.911
_oxdiff_exptl_absorpt_empirical_full_min 0.640
