# 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 2024

####################################################################### 
# 
# 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_1_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2320380'
loop_
_audit_author_name
_audit_author_address
'Sheng Wang'
;Hefei University of  Technology
China
;
_audit_update_record             
;
2023-12-19 deposited with the CCDC.	2024-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H32 Cu In N5 O8'
_chemical_formula_weight         1009.16

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   7.5604(8)
_cell_length_b                   24.508(3)
_cell_length_c                   30.452(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.615(2)
_cell_angle_gamma                90
_cell_volume                     5631.1(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7218
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      23.56

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_F_000             2036
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.836
_shelx_estimated_absorpt_T_min   0.906
_shelx_estimated_absorpt_T_max   0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43309
_diffrn_reflns_av_unetI/netI     0.0774
_diffrn_reflns_av_R_equivalents  0.1045
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.609
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.010
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4931
_reflns_number_gt                3389
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1133P)²+9.7327P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4931
_refine_ls_number_parameters     309
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0635
_refine_ls_wR_factor_ref         0.1963
_refine_ls_wR_factor_gt          0.1760
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.2974(8) 0.4017(3) 0.7015(2) 0.0385(16) Uani 1 1 d . . . . .
C2 C -0.1727(8) 0.4257(3) 0.66965(19) 0.0350(15) Uani 1 1 d . . . . .
C3 C 0.0068(8) 0.4139(3) 0.6755(2) 0.0434(17) Uani 1 1 d . . . . .
H3 H 0.0490 0.3940 0.6999 0.052 Uiso 1 1 calc R U . . .
C4 C 0.1228(8) 0.4312(3) 0.6455(2) 0.0447(18) Uani 1 1 d . . . . .
H4 H 0.2428 0.4231 0.6498 0.054 Uiso 1 1 calc R U . . .
C5 C 0.0630(8) 0.4605(3) 0.6090(2) 0.0337(15) Uani 1 1 d . . . . .
C6 C -0.1163(8) 0.4732(3) 0.6034(2) 0.0409(17) Uani 1 1 d . . . . .
H6 H -0.1583 0.4932 0.5790 0.049 Uiso 1 1 calc R U . . .
C7 C -0.2329(8) 0.4560(3) 0.6340(2) 0.0423(17) Uani 1 1 d . . . . .
H7 H -0.3523 0.4652 0.6303 0.051 Uiso 1 1 calc R U . . .
C8 C 0.1882(8) 0.4752(3) 0.57444(19) 0.0306(14) Uani 1 1 d . . . . .
C9 C 0.1760(8) 0.4464(3) 0.5354(2) 0.0370(15) Uani 1 1 d . . . . .
C10 C 0.0469(10) 0.4043(3) 0.5251(2) 0.059(2) Uani 1 1 d . . . . .
H10 H -0.0451 0.3940 0.5423 0.071 Uiso 1 1 calc R U . . .
C11 C 0.0835(10) 0.3830(3) 0.4869(3) 0.063(2) Uani 1 1 d . . . . .
H11 H 0.0224 0.3548 0.4722 0.076 Uiso 1 1 calc R U . . .
C12 C 0.2365(9) 0.4116(3) 0.4721(2) 0.0409(16) Uani 1 1 d . . . . .
C13 C 0.3137(8) 0.5152(3) 0.58436(19) 0.0327(14) Uani 1 1 d . . . . .
C14 C 0.3247(9) 0.5476(3) 0.6244(2) 0.0420(17) Uani 1 1 d . . . . .
H14 H 0.2512 0.5446 0.6476 0.050 Uiso 1 1 calc R U . . .
C15 C 0.4569(9) 0.5819(3) 0.6218(2) 0.0432(17) Uani 1 1 d . . . . .
H15 H 0.4939 0.6075 0.6430 0.052 Uiso 1 1 calc R U . . .
C16 C 0.5348(8) 0.5731(3) 0.58047(19) 0.0358(15) Uani 1 1 d . . . . .
C17 C 0.6824(8) 0.6006(3) 0.5668(2) 0.0365(15) Uani 1 1 d . . . . .
C18 C 0.7592(9) 0.6450(3) 0.5957(2) 0.0462(18) Uani 1 1 d . . . . .
C19 C 0.6696(12) 0.6927(3) 0.5997(3) 0.064(2) Uani 1 1 d . . . . .
H19 H 0.5633 0.6983 0.5833 0.077 Uiso 1 1 calc R U . . .
C20 C 0.7359(14) 0.7329(3) 0.6283(3) 0.069(2) Uani 1 1 d . . . . .
H20 H 0.6733 0.7654 0.6303 0.083 Uiso 1 1 calc R U . . .
C21 C 0.8877(13) 0.7263(3) 0.6529(3) 0.066(2) Uani 1 1 d . . . . .
C22 C 0.9856(12) 0.6792(4) 0.6478(3) 0.081(3) Uani 1 1 d . . . . .
H22 H 1.0941 0.6743 0.6635 0.097 Uiso 1 1 calc R U . . .
C23 C 0.9197(11) 0.6392(4) 0.6188(3) 0.070(3) Uani 1 1 d . . . . .
H23 H 0.9860 0.6078 0.6150 0.084 Uiso 1 1 calc R U . . .
C24 C 0.9449(17) 0.7687(4) 0.6870(3) 0.079(3) Uani 1 1 d . . . . .
C25 C 0.484(3) 0.3497(7) 0.5812(6) 0.072(5) Uani 0.5 1 d . . P . .
H25A H 0.3888 0.3571 0.5598 0.109 Uiso 0.5 1 calc R U P . .
H25B H 0.4378 0.3351 0.6074 0.109 Uiso 0.5 1 calc R U P . .
H25C H 0.5473 0.3829 0.5883 0.109 Uiso 0.5 1 calc R U P . .
C26 C 0.762(4) 0.2930(10) 0.5909(9) 0.152(13) Uani 0.5 1 d . . P . .
H26A H 0.8236 0.2674 0.5736 0.228 Uiso 0.5 1 calc R U P . .
H26B H 0.8384 0.3234 0.5984 0.228 Uiso 0.5 1 calc R U P . .
H26C H 0.7288 0.2756 0.6174 0.228 Uiso 0.5 1 calc R U P . .
Cu1 Cu 0.5000 0.5000 0.5000 0.0285(3) Uani 1 2 d S . P . .
In1 In -0.5000 0.34450(2) 0.7500 0.0328(3) Uani 1 2 d S T P . .
N1 N 0.2902(6) 0.4504(2) 0.50205(16) 0.0318(12) Uani 1 1 d . . . . .
N2 N 0.4457(6) 0.5321(2) 0.55814(16) 0.0339(12) Uani 1 1 d . . . . .
N3 N 0.5960(18) 0.3132(6) 0.5647(4) 0.065(4) Uani 0.5 1 d . . P . .
H3A H 0.6316 0.3274 0.5398 0.078 Uiso 0.5 1 calc R U P . .
H3B H 0.5318 0.2839 0.5572 0.078 Uiso 0.5 1 calc R U P . .
O1 O -0.4611(6) 0.4101(2) 0.69549(16) 0.0542(14) Uani 1 1 d . . . . .
O2 O -0.2392(6) 0.3719(2) 0.73211(14) 0.0450(12) Uani 1 1 d . . . . .
O3 O 0.8394(11) 0.8045(3) 0.69640(19) 0.092(2) Uani 1 1 d . . . . .
O4 O 1.0910(11) 0.7652(4) 0.7064(3) 0.127(4) Uani 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
C1 O2 1.243(8) . ?
C1 O1 1.257(8) . ?
C1 C2 1.512(8) . ?
C1 In1 2.605(6) . ?
C2 C7 1.370(9) . ?
C2 C3 1.388(9) . ?
C3 C4 1.373(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.373(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(9) . ?
C5 C8 1.504(8) . ?
C6 C7 1.386(9) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.380(9) . ?
C8 C13 1.386(9) . ?
C9 N1 1.378(7) . ?
C9 C10 1.440(9) . ?
C10 C11 1.322(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.449(9) . ?
C11 H11 0.9300 . ?
C12 N1 1.362(8) . ?
C12 C17 1.401(8) 5_666 ?
C13 N2 1.380(7) . ?
C13 C14 1.452(9) . ?
C14 C15 1.312(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.440(8) . ?
C15 H15 0.9300 . ?
C16 N2 1.366(8) . ?
C16 C17 1.388(9) . ?
C17 C12 1.401(8) 5_666 ?
C17 C18 1.494(9) . ?
C18 C19 1.360(10) . ?
C18 C23 1.371(11) . ?
C19 C20 1.387(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.341(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.387(13) . ?
C21 C24 1.513(12) . ?
C22 C23 1.388(11) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 O3 1.230(12) . ?
C24 O4 1.222(13) . ?
C24 In1 2.683(9) 3_655 ?
C25 N3 1.35(2) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 N3 1.53(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
Cu1 N1 2.002(5) . ?
Cu1 N1 2.002(5) 5_666 ?
Cu1 N2 2.004(5) . ?
Cu1 N2 2.004(5) 5_666 ?
In1 O2 2.184(4) . ?
In1 O2 2.184(4) 2_456 ?
In1 O3 2.202(6) 3_345 ?
In1 O3 2.202(6) 4_546 ?
In1 O1 2.342(4) 2_456 ?
In1 O1 2.342(4) . ?
In1 O4 2.476(7) 3_345 ?
In1 O4 2.476(7) 4_546 ?
In1 C1 2.605(6) 2_456 ?
In1 C24 2.683(9) 3_345 ?
In1 C24 2.683(9) 4_546 ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
O3 In1 2.202(6) 3_655 ?
O4 In1 2.476(7) 3_655 ?

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 C1 O1 120.2(6) . . ?
O2 C1 C2 120.2(6) . . ?
O1 C1 C2 119.5(6) . . ?
O2 C1 In1 56.7(3) . . ?
O1 C1 In1 63.9(3) . . ?
C2 C1 In1 170.1(5) . . ?
C7 C2 C3 119.1(6) . . ?
C7 C2 C1 122.0(6) . . ?
C3 C2 C1 118.8(6) . . ?
C4 C3 C2 120.8(6) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 120.5(6) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 119.0(6) . . ?
C4 C5 C8 120.1(5) . . ?
C6 C5 C8 120.8(5) . . ?
C7 C6 C5 120.4(6) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C2 C7 C6 120.2(6) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C9 C8 C13 123.9(5) . . ?
C9 C8 C5 118.0(5) . . ?
C13 C8 C5 118.0(5) . . ?
N1 C9 C8 125.9(6) . . ?
N1 C9 C10 109.8(5) . . ?
C8 C9 C10 124.1(6) . . ?
C11 C10 C9 107.3(6) . . ?
C11 C10 H10 126.3 . . ?
C9 C10 H10 126.3 . . ?
C10 C11 C12 107.3(6) . . ?
C10 C11 H11 126.3 . . ?
C12 C11 H11 126.3 . . ?
N1 C12 C17 126.0(6) . 5_666 ?
N1 C12 C11 109.9(6) . . ?
C17 C12 C11 124.1(6) 5_666 . ?
N2 C13 C8 126.6(5) . . ?
N2 C13 C14 108.4(5) . . ?
C8 C13 C14 124.9(5) . . ?
C15 C14 C13 107.7(5) . . ?
C15 C14 H14 126.2 . . ?
C13 C14 H14 126.2 . . ?
C14 C15 C16 108.1(6) . . ?
C14 C15 H15 125.9 . . ?
C16 C15 H15 125.9 . . ?
N2 C16 C17 126.0(5) . . ?
N2 C16 C15 109.2(5) . . ?
C17 C16 C15 124.7(6) . . ?
C16 C17 C12 123.5(6) . 5_666 ?
C16 C17 C18 117.8(5) . . ?
C12 C17 C18 118.6(6) 5_666 . ?
C19 C18 C23 118.2(7) . . ?
C19 C18 C17 120.1(7) . . ?
C23 C18 C17 121.7(7) . . ?
C18 C19 C20 120.3(8) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 121.9(8) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C22 118.7(7) . . ?
C20 C21 C24 120.0(9) . . ?
C22 C21 C24 121.3(10) . . ?
C21 C22 C23 119.1(9) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C18 C23 C22 121.6(8) . . ?
C18 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
O3 C24 O4 121.2(9) . . ?
O3 C24 C21 119.1(11) . . ?
O4 C24 C21 119.5(11) . . ?
O3 C24 In1 54.2(5) . 3_655 ?
O4 C24 In1 67.0(5) . 3_655 ?
C21 C24 In1 172.2(8) . 3_655 ?
N3 C25 H25A 109.5 . . ?
N3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C26 H26A 109.5 . . ?
N3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 Cu1 N1 180.0 . 5_666 ?
N1 Cu1 N2 90.2(2) . . ?
N1 Cu1 N2 89.8(2) 5_666 . ?
N1 Cu1 N2 89.8(2) . 5_666 ?
N1 Cu1 N2 90.2(2) 5_666 5_666 ?
N2 Cu1 N2 180.0 . 5_666 ?
O2 In1 O2 144.1(3) . 2_456 ?
O2 In1 O3 114.6(2) . 3_345 ?
O2 In1 O3 81.8(3) 2_456 3_345 ?
O2 In1 O3 81.8(2) . 4_546 ?
O2 In1 O3 114.6(2) 2_456 4_546 ?
O3 In1 O3 127.1(4) 3_345 4_546 ?
O2 In1 O1 96.95(17) . 2_456 ?
O2 In1 O1 57.07(16) 2_456 2_456 ?
O3 In1 O1 138.0(2) 3_345 2_456 ?
O3 In1 O1 82.4(2) 4_546 2_456 ?
O2 In1 O1 57.07(16) . . ?
O2 In1 O1 96.95(17) 2_456 . ?
O3 In1 O1 82.4(2) 3_345 . ?
O3 In1 O1 138.0(3) 4_546 . ?
O1 In1 O1 93.3(3) 2_456 . ?
O2 In1 O4 79.8(2) . 3_345 ?
O2 In1 O4 131.4(2) 2_456 3_345 ?
O3 In1 O4 54.0(3) 3_345 3_345 ?
O3 In1 O4 83.6(3) 4_546 3_345 ?
O1 In1 O4 166.0(3) 2_456 3_345 ?
O1 In1 O4 96.2(3) . 3_345 ?
O2 In1 O4 131.4(2) . 4_546 ?
O2 In1 O4 79.8(2) 2_456 4_546 ?
O3 In1 O4 83.6(3) 3_345 4_546 ?
O3 In1 O4 54.0(3) 4_546 4_546 ?
O1 In1 O4 96.2(3) 2_456 4_546 ?
O1 In1 O4 166.0(3) . 4_546 ?
O4 In1 O4 76.5(4) 3_345 4_546 ?
O2 In1 C1 28.39(18) . . ?
O2 In1 C1 123.2(2) 2_456 . ?
O3 In1 C1 97.8(2) 3_345 . ?
O3 In1 C1 110.1(3) 4_546 . ?
O1 In1 C1 97.87(18) 2_456 . ?
O1 In1 C1 28.81(19) . . ?
O4 In1 C1 85.7(3) 3_345 . ?
O4 In1 C1 157.0(2) 4_546 . ?
O2 In1 C1 123.2(2) . 2_456 ?
O2 In1 C1 28.39(18) 2_456 2_456 ?
O3 In1 C1 110.1(3) 3_345 2_456 ?
O3 In1 C1 97.8(2) 4_546 2_456 ?
O1 In1 C1 28.81(19) 2_456 2_456 ?
O1 In1 C1 97.87(18) . 2_456 ?
O4 In1 C1 157.0(2) 3_345 2_456 ?
O4 In1 C1 85.7(3) 4_546 2_456 ?
C1 In1 C1 114.8(3) . 2_456 ?
O2 In1 C24 97.9(3) . 3_345 ?
O2 In1 C24 106.8(3) 2_456 3_345 ?
O3 In1 C24 26.9(3) 3_345 3_345 ?
O3 In1 C24 106.0(3) 4_546 3_345 ?
O1 In1 C24 163.9(3) 2_456 3_345 ?
O1 In1 C24 89.4(3) . 3_345 ?
O4 In1 C24 27.0(3) 3_345 3_345 ?
O4 In1 C24 78.7(3) 4_546 3_345 ?
C1 In1 C24 92.2(2) . 3_345 ?
C1 In1 C24 135.1(3) 2_456 3_345 ?
O2 In1 C24 106.8(3) . 4_546 ?
O2 In1 C24 97.9(3) 2_456 4_546 ?
O3 In1 C24 106.0(3) 3_345 4_546 ?
O3 In1 C24 26.9(3) 4_546 4_546 ?
O1 In1 C24 89.4(3) 2_456 4_546 ?
O1 In1 C24 163.9(3) . 4_546 ?
O4 In1 C24 78.7(3) 3_345 4_546 ?
O4 In1 C24 27.0(3) 4_546 4_546 ?
C1 In1 C24 135.1(3) . 4_546 ?
C1 In1 C24 92.2(2) 2_456 4_546 ?
C24 In1 C24 92.4(5) 3_345 4_546 ?
C12 N1 C9 105.6(5) . . ?
C12 N1 Cu1 127.3(4) . . ?
C9 N1 Cu1 127.0(4) . . ?
C16 N2 C13 106.5(5) . . ?
C16 N2 Cu1 127.3(4) . . ?
C13 N2 Cu1 126.1(4) . . ?
C25 N3 C26 122.1(18) . . ?
C25 N3 H3A 106.8 . . ?
C26 N3 H3A 106.8 . . ?
C25 N3 H3B 106.8 . . ?
C26 N3 H3B 106.8 . . ?
H3A N3 H3B 106.7 . . ?
C1 O1 In1 87.3(4) . . ?
C1 O2 In1 94.9(4) . . ?
C24 O3 In1 98.8(7) . 3_655 ?
C24 O4 In1 86.0(6) . 3_655 ?

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
O2 C1 C2 C7 176.1(6) . . . . ?
O1 C1 C2 C7 -0.5(10) . . . . ?
O2 C1 C2 C3 -0.3(9) . . . . ?
O1 C1 C2 C3 -176.9(6) . . . . ?
C7 C2 C3 C4 -1.5(11) . . . . ?
C1 C2 C3 C4 175.0(6) . . . . ?
C2 C3 C4 C5 -0.1(11) . . . . ?
C3 C4 C5 C6 1.2(11) . . . . ?
C3 C4 C5 C8 -174.8(6) . . . . ?
C4 C5 C6 C7 -0.6(11) . . . . ?
C8 C5 C6 C7 175.3(6) . . . . ?
C3 C2 C7 C6 2.1(10) . . . . ?
C1 C2 C7 C6 -174.3(6) . . . . ?
C5 C6 C7 C2 -1.1(11) . . . . ?
C4 C5 C8 C9 104.6(7) . . . . ?
C6 C5 C8 C9 -71.2(8) . . . . ?
C4 C5 C8 C13 -72.7(8) . . . . ?
C6 C5 C8 C13 111.4(7) . . . . ?
C13 C8 C9 N1 4.0(11) . . . . ?
C5 C8 C9 N1 -173.1(6) . . . . ?
C13 C8 C9 C10 179.3(7) . . . . ?
C5 C8 C9 C10 2.2(10) . . . . ?
N1 C9 C10 C11 0.8(9) . . . . ?
C8 C9 C10 C11 -175.2(7) . . . . ?
C9 C10 C11 C12 -0.4(10) . . . . ?
C10 C11 C12 N1 -0.1(10) . . . . ?
C10 C11 C12 C17 178.2(7) . . . 5_666 ?
C9 C8 C13 N2 -1.0(11) . . . . ?
C5 C8 C13 N2 176.1(6) . . . . ?
C9 C8 C13 C14 177.4(6) . . . . ?
C5 C8 C13 C14 -5.5(10) . . . . ?
N2 C13 C14 C15 0.0(8) . . . . ?
C8 C13 C14 C15 -178.7(6) . . . . ?
C13 C14 C15 C16 0.2(8) . . . . ?
C14 C15 C16 N2 -0.2(8) . . . . ?
C14 C15 C16 C17 -177.5(7) . . . . ?
N2 C16 C17 C12 -1.8(11) . . . 5_666 ?
C15 C16 C17 C12 175.0(7) . . . 5_666 ?
N2 C16 C17 C18 179.0(6) . . . . ?
C15 C16 C17 C18 -4.2(10) . . . . ?
C16 C17 C18 C19 -70.2(9) . . . . ?
C12 C17 C18 C19 110.5(8) 5_666 . . . ?
C16 C17 C18 C23 109.7(8) . . . . ?
C12 C17 C18 C23 -69.6(10) 5_666 . . . ?
C23 C18 C19 C20 -3.3(12) . . . . ?
C17 C18 C19 C20 176.7(7) . . . . ?
C18 C19 C20 C21 -0.6(13) . . . . ?
C19 C20 C21 C22 3.8(13) . . . . ?
C19 C20 C21 C24 -173.5(8) . . . . ?
C20 C21 C22 C23 -3.0(14) . . . . ?
C24 C21 C22 C23 174.3(8) . . . . ?
C19 C18 C23 C22 4.0(13) . . . . ?
C17 C18 C23 C22 -175.9(8) . . . . ?
C21 C22 C23 C18 -0.9(15) . . . . ?
C20 C21 C24 O3 10.9(13) . . . . ?
C22 C21 C24 O3 -166.4(9) . . . . ?
C20 C21 C24 O4 -173.0(9) . . . . ?
C22 C21 C24 O4 9.7(14) . . . . ?
C17 C12 N1 C9 -177.7(7) 5_666 . . . ?
C11 C12 N1 C9 0.6(8) . . . . ?
C17 C12 N1 Cu1 -1.0(10) 5_666 . . . ?
C11 C12 N1 Cu1 177.3(5) . . . . ?
C8 C9 N1 C12 175.0(6) . . . . ?
C10 C9 N1 C12 -0.9(8) . . . . ?
C8 C9 N1 Cu1 -1.7(10) . . . . ?
C10 C9 N1 Cu1 -177.5(5) . . . . ?
C17 C16 N2 C13 177.4(6) . . . . ?
C15 C16 N2 C13 0.2(7) . . . . ?
C17 C16 N2 Cu1 -0.1(10) . . . . ?
C15 C16 N2 Cu1 -177.3(4) . . . . ?
C8 C13 N2 C16 178.5(6) . . . . ?
C14 C13 N2 C16 -0.1(7) . . . . ?
C8 C13 N2 Cu1 -3.9(9) . . . . ?
C14 C13 N2 Cu1 177.5(4) . . . . ?
O2 C1 O1 In1 -7.1(6) . . . . ?
C2 C1 O1 In1 169.5(5) . . . . ?
O1 C1 O2 In1 7.7(7) . . . . ?
C2 C1 O2 In1 -168.9(5) . . . . ?
O4 C24 O3 In1 -0.8(11) . . . 3_655 ?
C21 C24 O3 In1 175.2(7) . . . 3_655 ?
O3 C24 O4 In1 0.7(10) . . . 3_655 ?
C21 C24 O4 In1 -175.3(8) . . . 3_655 ?

_refine_diff_density_max         1.006
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.128




