# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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 2529644'
loop_
_audit_author_name
_audit_author_address
'Dr. Marappan Velusamy'
;Department of Chemistry, North Eastern Hill University 
India
;
_audit_update_record             
;
2026-02-08 deposited with the CCDC.	2026-04-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H26 Cu N6 O6'
_chemical_formula_weight         437.95

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'
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'

_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_H-M_alt        'R 3 c :H'
_space_group_name_Hall           'R 3 -2"c'

_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'
'-y, x-y, z'
'-y, -x, z+1/2'
'-x+y, -x, z'
'x, x-y, z+1/2'
'-x+y, y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, -x+1/3, z+1/3'
'x+2/3, x-y+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, -x+2/3, z+2/3'
'x+1/3, x-y+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'

_cell_length_a                   26.520(2)
_cell_length_b                   26.520(2)
_cell_length_c                   14.3074(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8714.5(16)
_cell_formula_units_Z            18
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2867
_cell_measurement_theta_min      3.501
_cell_measurement_theta_max      29.027

_exptl_crystal_description       cubic
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_F_000             4122
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.58
_exptl_absorpt_coefficient_mu    1.171
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  EOS,Gemini
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6096
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.501
_diffrn_reflns_theta_max         29.027
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.555
_diffrn_reflns_point_group_measured_fraction_full 0.646
_reflns_number_total             2867
_reflns_number_gt                2470
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.255
_reflns_Friedel_fraction_max     0.226
_reflns_Friedel_fraction_full    0.294

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0871P)²+2.9210P] 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_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.04(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2867
_refine_ls_number_parameters     244
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1292
_refine_ls_wR_factor_gt          0.1191
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean         0.006

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.89301(18) 0.7240(2) 0.1143(3) 0.0488(10) Uani 1 1 d . . . . .
C10 C 0.9832(4) 0.9002(3) 0.0861(6) 0.066(2) Uani 1 1 d . . . . .
H10A H 1.0250 0.9219 0.0955 0.079 Uiso 1 1 calc R U . . .
H10B H 0.9675 0.9241 0.1084 0.079 Uiso 1 1 calc R U . . .
C13 C 1.0321(4) 0.7933(4) -0.0861(6) 0.073(2) Uani 1 1 d . . . . .
H13A H 1.0222 0.7539 -0.0733 0.110 Uiso 1 1 calc R U . . .
H13B H 1.0693 0.8196 -0.0590 0.110 Uiso 1 1 calc R U . . .
H13C H 1.0338 0.7993 -0.1525 0.110 Uiso 1 1 calc R U . . .
C7 C 1.0521(3) 0.8423(4) 0.2689(5) 0.066(2) Uani 1 1 d . . . . .
H7A H 1.0892 0.8592 0.3012 0.079 Uiso 1 1 calc R U . . .
H7B H 1.0262 0.8048 0.2971 0.079 Uiso 1 1 calc R U . . .
C11 C 0.9712(5) 0.8897(4) -0.0157(7) 0.079(2) Uani 1 1 d . . . . .
H11A H 0.9804 0.9263 -0.0450 0.095 Uiso 1 1 calc R U . . .
H11B H 0.9299 0.8632 -0.0240 0.095 Uiso 1 1 calc R U . . .
C8 C 1.0264(4) 0.8820(4) 0.2793(6) 0.073(2) Uani 1 1 d . . . . .
H8A H 1.0267 0.8911 0.3450 0.087 Uiso 1 1 calc R U . . .
H8B H 1.0515 0.9183 0.2470 0.087 Uiso 1 1 calc R U . . .
C9 C 0.9650(3) 0.8577(3) 0.2425(6) 0.0590(17) Uani 1 1 d . . . . .
H9A H 0.9398 0.8218 0.2754 0.071 Uiso 1 1 calc R U . . .
H9B H 0.9520 0.8851 0.2571 0.071 Uiso 1 1 calc R U . . .
C12 C 1.0041(4) 0.8649(4) -0.0671(6) 0.069(2) Uani 1 1 d . . . . .
H12A H 0.9992 0.8676 -0.1338 0.083 Uiso 1 1 calc R U . . .
H12B H 1.0453 0.8891 -0.0534 0.083 Uiso 1 1 calc R U . . .
C14 C 0.9301(4) 0.7642(4) -0.0905(6) 0.067(2) Uani 1 1 d . . . . .
H14A H 0.9189 0.7247 -0.0754 0.100 Uiso 1 1 calc R U . . .
H14B H 0.9339 0.7695 -0.1570 0.100 Uiso 1 1 calc R U . . .
H14C H 0.9009 0.7726 -0.0682 0.100 Uiso 1 1 calc R U . . .
N5 N 0.8780(2) 0.7040(2) 0.1977(4) 0.0480(12) Uani 1 1 d . . . . .
O3 O 0.9149(2) 0.7187(3) 0.2583(4) 0.0747(16) Uani 1 1 d . . . . .
O2 O 0.8267(2) 0.6684(2) 0.2129(5) 0.0741(16) Uani 1 1 d . . . . .
N6 N 1.1660(3) 0.9811(3) 0.1246(8) 0.086(3) Uani 1 1 d . . . . .
O4 O 1.1770(4) 0.9425(4) 0.1488(10) 0.146(4) Uani 1 1 d . . . . .
O5 O 1.1992(5) 1.0298(4) 0.1490(11) 0.158(5) Uani 1 1 d . . . . .
O6 O 1.1309(6) 0.9649(7) 0.0764(15) 0.232(9) Uani 1 1 d . . . . .
Cu1 Cu 0.98107(3) 0.78652(3) 0.10780(5) 0.03589(19) Uani 1 1 d . . . . .
N2 N 1.0606(2) 0.8343(2) 0.1688(4) 0.0477(12) Uani 1 1 d . . . . .
H2 H 1.0809 0.8726 0.1388 0.057 Uiso 1 1 calc R U . . .
N1 N 1.0035(2) 0.7253(2) 0.1021(4) 0.0424(11) Uani 1 1 d . . . . .
N4 N 0.9869(2) 0.8045(3) -0.0451(4) 0.0491(12) Uani 1 1 d . . . . .
N3 N 0.9583(2) 0.8461(2) 0.1426(4) 0.0484(12) Uani 1 1 d . . . . .
H3 H 0.9162 0.8268 0.1315 0.058 Uiso 1 1 calc R U . . .
C1 C 0.9692(3) 0.6704(3) 0.0736(5) 0.0540(16) Uani 1 1 d . . . . .
H1 H 0.9324 0.6593 0.0502 0.065 Uiso 1 1 calc R U . . .
C5 C 1.0562(3) 0.7409(3) 0.1341(5) 0.0512(14) Uani 1 1 d . . . . .
C4 C 1.0759(4) 0.7021(4) 0.1435(6) 0.066(2) Uani 1 1 d . . . . .
H4 H 1.1124 0.7140 0.1687 0.079 Uiso 1 1 calc R U . . .
C6 C 1.0950(3) 0.8053(3) 0.1546(6) 0.0612(19) Uani 1 1 d . . . . .
H6A H 1.1178 0.8099 0.2103 0.073 Uiso 1 1 calc R U . . .
H6B H 1.1217 0.8236 0.1029 0.073 Uiso 1 1 calc R U . . .
C2 C 0.9873(4) 0.6295(4) 0.0779(6) 0.068(2) Uani 1 1 d . . . . .
H2A H 0.9634 0.5919 0.0558 0.081 Uiso 1 1 calc R U . . .
C3 C 1.0408(5) 0.6454(4) 0.1150(7) 0.074(2) Uani 1 1 d . . . . .
H3A H 1.0532 0.6183 0.1210 0.088 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
O1 N5 1.286(7) . ?
O1 Cu1 2.083(4) . ?
C10 N3 1.483(10) . ?
C10 C11 1.487(14) . ?
C13 N4 1.489(10) . ?
C7 N2 1.482(9) . ?
C7 C8 1.522(13) . ?
C11 C12 1.520(13) . ?
C8 C9 1.513(11) . ?
C9 N3 1.454(10) . ?
C12 N4 1.464(10) . ?
C14 N4 1.491(10) . ?
N5 O3 1.217(8) . ?
N5 O2 1.226(7) . ?
N6 O6 1.061(16) . ?
N6 O5 1.196(11) . ?
N6 O4 1.246(12) . ?
Cu1 N1 1.990(5) . ?
Cu1 N3 2.017(5) . ?
Cu1 N2 2.036(5) . ?
Cu1 N4 2.228(5) . ?
N2 C6 1.472(9) . ?
N1 C5 1.326(9) . ?
N1 C1 1.337(9) . ?
C1 C2 1.388(11) . ?
C5 C4 1.372(10) . ?
C5 C6 1.518(11) . ?
C4 C3 1.377(13) . ?
C2 C3 1.369(14) . ?

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
N5 O1 Cu1 111.3(4) . . ?
N3 C10 C11 113.8(6) . . ?
N2 C7 C8 110.3(6) . . ?
C10 C11 C12 116.0(7) . . ?
C9 C8 C7 115.4(6) . . ?
N3 C9 C8 115.1(6) . . ?
N4 C12 C11 116.0(7) . . ?
O3 N5 O2 121.6(6) . . ?
O3 N5 O1 119.7(5) . . ?
O2 N5 O1 118.6(6) . . ?
O6 N6 O5 130.4(14) . . ?
O6 N6 O4 111.7(12) . . ?
O5 N6 O4 117.3(12) . . ?
N1 Cu1 N3 168.0(2) . . ?
N1 Cu1 N2 83.4(2) . . ?
N3 Cu1 N2 91.7(2) . . ?
N1 Cu1 O1 91.46(19) . . ?
N3 Cu1 O1 87.5(2) . . ?
N2 Cu1 O1 151.2(2) . . ?
N1 Cu1 N4 96.7(2) . . ?
N3 Cu1 N4 95.2(2) . . ?
N2 Cu1 N4 110.4(2) . . ?
O1 Cu1 N4 98.3(2) . . ?
C6 N2 C7 112.8(6) . . ?
C6 N2 Cu1 109.6(4) . . ?
C7 N2 Cu1 108.6(4) . . ?
C5 N1 C1 118.7(6) . . ?
C5 N1 Cu1 115.5(4) . . ?
C1 N1 Cu1 125.7(5) . . ?
C12 N4 C13 106.9(6) . . ?
C12 N4 C14 109.9(6) . . ?
C13 N4 C14 108.1(6) . . ?
C12 N4 Cu1 113.3(5) . . ?
C13 N4 Cu1 108.7(5) . . ?
C14 N4 Cu1 109.7(4) . . ?
C9 N3 C10 112.6(6) . . ?
C9 N3 Cu1 110.8(4) . . ?
C10 N3 Cu1 117.3(5) . . ?
N1 C1 C2 121.7(8) . . ?
N1 C5 C4 122.5(7) . . ?
N1 C5 C6 115.7(6) . . ?
C4 C5 C6 121.7(7) . . ?
C5 C4 C3 119.2(8) . . ?
N2 C6 C5 111.5(6) . . ?
C3 C2 C1 119.1(8) . . ?
C2 C3 C4 118.6(7) . . ?

_refine_diff_density_max         0.756
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.075

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2529646'
loop_
_audit_author_name
_audit_author_address
'Marappan Velusamy'
;Department of Chemistry, North Eastern Hill University 
India
;
_audit_update_record             
;
2026-02-08 deposited with the CCDC.	2026-04-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H31 Cu N7 O6'
_chemical_formula_weight         505.04

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        P1121/b
_space_group_name_Hall           ?

_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+1/2, z+1/2'
'-x, -y, -z'
'x, y-1/2, -z-1/2'

_cell_length_a                   8.509(8)
_cell_length_b                   11.488(10)
_cell_length_c                   23.43(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                102.23(3)
_cell_volume                     2238(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    31862
_cell_measurement_theta_min      1.739
_cell_measurement_theta_max      28.249

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_F_000             1060
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.048
_exptl_crystal_size_mid          0.037
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.026
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  EOS,gemini
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31862
_diffrn_reflns_av_unetI/netI     0.3184
_diffrn_reflns_av_R_equivalents  0.3638
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.739
_diffrn_reflns_theta_max         28.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5508
_reflns_number_gt                2071
_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.
 
 _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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0774P)²] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0210(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5508
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2641
_refine_ls_R_factor_gt           0.0893
_refine_ls_wR_factor_ref         0.2416
_refine_ls_wR_factor_gt          0.1716
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_restrained_S_all      0.962
_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
Cu1 Cu 0.27967(12) 0.60745(8) 0.36132(4) 0.0290(4) Uani 1 1 d . . . . .
O1 O 0.4744(6) 0.5770(4) 0.4046(2) 0.0306(13) Uani 1 1 d . . . . .
N1 N 0.1570(7) 0.4429(5) 0.3740(3) 0.0259(15) Uani 1 1 d . . . . .
O2 O 0.5193(7) 0.4926(5) 0.3241(3) 0.0401(15) Uani 1 1 d . . . . .
N2 N -0.0483(7) 0.2962(5) 0.3499(3) 0.0276(15) Uani 1 1 d . . . . .
O3 O 0.6712(7) 0.4828(5) 0.3983(3) 0.0427(15) Uani 1 1 d . . . . .
C6 C 0.1739(9) 0.3406(6) 0.4042(3) 0.0253(18) Uani 1 1 d . . . . .
N3 N 0.1026(8) 0.6084(5) 0.3007(3) 0.0282(16) Uani 1 1 d . . . . .
H3 H 0.059313 0.680193 0.306131 0.034 Uiso 1 1 calc R U . . .
C13 C 0.3817(10) 0.8812(6) 0.4126(3) 0.035(2) Uani 1 1 d . . . . .
H13A H 0.465841 0.848288 0.430265 0.042 Uiso 1 1 calc R U . . .
H13B H 0.401461 0.965200 0.422201 0.042 Uiso 1 1 calc R U . . .
N5 N 0.1896(8) 0.6896(5) 0.4391(3) 0.0272(15) Uani 1 1 d . . . . .
N6 N 0.5585(8) 0.5165(6) 0.3746(3) 0.0337(17) Uani 1 1 d . . . . .
C18 C -0.3377(9) 0.1966(7) 0.3625(3) 0.0342(19) Uani 1 1 d . . . . .
H18A H -0.430109 0.154477 0.342015 0.051 Uiso 1 1 calc R U . . .
H18B H -0.310739 0.146587 0.392138 0.051 Uiso 1 1 calc R U . . .
H18C H -0.361238 0.267410 0.379064 0.051 Uiso 1 1 calc R U . . .
C9 C 0.1771(9) 0.6136(6) 0.2430(3) 0.0303(19) Uani 1 1 d . . . . .
H9A H 0.093222 0.602889 0.214223 0.036 Uiso 1 1 calc R U . . .
H9B H 0.233465 0.548943 0.239113 0.036 Uiso 1 1 calc R U . . .
N4 N 0.4236(8) 0.7551(5) 0.3301(3) 0.0353(17) Uani 1 1 d . . . . .
H4 H 0.529624 0.753666 0.346026 0.042 Uiso 1 1 calc R U . . .
C8 C -0.0329(9) 0.5009(6) 0.3071(3) 0.0301(19) Uani 1 1 d . . . . .
H8A H -0.124766 0.523668 0.324979 0.036 Uiso 1 1 calc R U . . .
H8B H -0.065736 0.467227 0.269913 0.036 Uiso 1 1 calc R U . . .
C7 C 0.0243(9) 0.4116(6) 0.3430(3) 0.0259(18) Uani 1 1 d . . . . .
C5 C 0.0441(9) 0.2485(6) 0.3895(3) 0.0243(18) Uani 1 1 d . . . . .
C1 C 0.2852(9) 0.3215(7) 0.4437(3) 0.0305(19) Uani 1 1 d . . . . .
H1 H 0.369822 0.382743 0.454702 0.037 Uiso 1 1 calc R U . . .
C14 C 0.2217(11) 0.8202(7) 0.4377(4) 0.044(2) Uani 1 1 d . . . . .
H14A H 0.215463 0.848878 0.476411 0.052 Uiso 1 1 calc R U . . .
H14B H 0.136938 0.844170 0.415880 0.052 Uiso 1 1 calc R U . . .
C2 C 0.2677(10) 0.2084(7) 0.4668(4) 0.037(2) Uani 1 1 d . . . . .
H2 H 0.341896 0.192861 0.493309 0.045 Uiso 1 1 calc R U . . .
C10 C 0.2939(9) 0.7312(7) 0.2329(3) 0.033(2) Uani 1 1 d . . . . .
H10A H 0.322411 0.736506 0.192709 0.040 Uiso 1 1 calc R U . . .
H10B H 0.239289 0.795281 0.241148 0.040 Uiso 1 1 calc R U . . .
C12 C 0.3930(11) 0.8690(7) 0.3483(4) 0.039(2) Uani 1 1 d . . . . .
H12A H 0.293070 0.879634 0.331218 0.047 Uiso 1 1 calc R U . . .
H12B H 0.478498 0.931997 0.334087 0.047 Uiso 1 1 calc R U . . .
C11 C 0.4473(10) 0.7510(7) 0.2675(3) 0.033(2) Uani 1 1 d . . . . .
H11A H 0.502811 0.687475 0.259037 0.040 Uiso 1 1 calc R U . . .
H11B H 0.516319 0.825305 0.255565 0.040 Uiso 1 1 calc R U . . .
C15 C 0.2643(11) 0.6503(8) 0.4899(4) 0.047(2) Uani 1 1 d . . . . .
H15A H 0.243226 0.564838 0.490812 0.071 Uiso 1 1 calc R U . . .
H15B H 0.378282 0.681153 0.488755 0.071 Uiso 1 1 calc R U . . .
H15C H 0.220295 0.679132 0.523519 0.071 Uiso 1 1 calc R U . . .
C4 C 0.0257(10) 0.1335(6) 0.4109(3) 0.033(2) Uani 1 1 d . . . . .
H4A H -0.057598 0.071886 0.399240 0.040 Uiso 1 1 calc R U . . .
C3 C 0.1375(10) 0.1167(7) 0.4501(4) 0.038(2) Uani 1 1 d . . . . .
H3A H 0.127661 0.041728 0.466430 0.045 Uiso 1 1 calc R U . . .
C16 C 0.0125(10) 0.6428(8) 0.4439(4) 0.049(2) Uani 1 1 d . . . . .
H16A H -0.040122 0.667137 0.411102 0.074 Uiso 1 1 calc R U . . .
H16B H -0.009353 0.557428 0.445805 0.074 Uiso 1 1 calc R U . . .
H16C H -0.026869 0.673845 0.477817 0.074 Uiso 1 1 calc R U . . .
C17 C -0.1961(9) 0.2306(7) 0.3215(3) 0.033(2) Uani 1 1 d . . . . .
H17A H -0.174463 0.158872 0.304259 0.039 Uiso 1 1 calc R U . . .
H17B H -0.224958 0.279688 0.291186 0.039 Uiso 1 1 calc R U . . .
N8 N 0.1462(8) 0.1704(6) 0.6743(3) 0.0345(17) Uani 1 1 d . . . . .
O5 O 0.0001(7) 0.1593(5) 0.6907(3) 0.0427(16) Uani 1 1 d . . . . .
O6 O 0.2074(7) 0.0815(5) 0.6713(3) 0.0490(17) Uani 1 1 d . . . . .
O4 O 0.2245(7) 0.2724(5) 0.6655(3) 0.0501(17) 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
Cu1 N1 1.978(6) . ?
Cu1 N4 2.008(6) . ?
Cu1 O1 2.035(5) . ?
Cu1 N3 2.073(6) . ?
Cu1 N5 2.260(6) . ?
O1 N6 1.303(8) . ?
N1 C7 1.326(9) . ?
N1 C6 1.406(9) . ?
O2 N6 1.245(8) . ?
N2 C7 1.348(9) . ?
N2 C5 1.401(9) . ?
N2 C17 1.480(9) . ?
O3 N6 1.239(8) . ?
C6 C1 1.375(10) . ?
C6 C5 1.401(9) . ?
N3 C9 1.488(9) . ?
N3 C8 1.508(9) . ?
C13 C14 1.512(11) . ?
C13 C12 1.519(11) . ?
N5 C15 1.464(10) . ?
N5 C14 1.468(9) . ?
N5 C16 1.493(10) . ?
C18 C17 1.525(10) . ?
C9 C10 1.517(10) . ?
N4 C12 1.451(9) . ?
N4 C11 1.480(9) . ?
C8 C7 1.487(10) . ?
C5 C4 1.390(10) . ?
C1 C2 1.385(10) . ?
C2 C3 1.413(11) . ?
C10 C11 1.513(10) . ?
C4 C3 1.365(11) . ?
N8 O4 1.236(8) . ?
N8 O6 1.243(8) . ?
N8 O5 1.282(8) . ?

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
N1 Cu1 N4 164.9(3) . . ?
N1 Cu1 O1 92.6(2) . . ?
N4 Cu1 O1 87.3(2) . . ?
N1 Cu1 N3 82.6(2) . . ?
N4 Cu1 N3 93.4(3) . . ?
O1 Cu1 N3 164.1(2) . . ?
N1 Cu1 N5 97.0(2) . . ?
N4 Cu1 N5 98.1(2) . . ?
O1 Cu1 N5 91.7(2) . . ?
N3 Cu1 N5 103.9(2) . . ?
N6 O1 Cu1 112.5(5) . . ?
C7 N1 C6 106.3(6) . . ?
C7 N1 Cu1 115.1(5) . . ?
C6 N1 Cu1 138.4(5) . . ?
C7 N2 C5 106.6(6) . . ?
C7 N2 C17 127.5(7) . . ?
C5 N2 C17 125.8(6) . . ?
C1 C6 C5 120.3(7) . . ?
C1 C6 N1 132.0(7) . . ?
C5 C6 N1 107.7(6) . . ?
C9 N3 C8 111.6(6) . . ?
C9 N3 Cu1 108.6(5) . . ?
C8 N3 Cu1 110.9(4) . . ?
C14 C13 C12 114.3(7) . . ?
C15 N5 C14 109.6(6) . . ?
C15 N5 C16 107.4(6) . . ?
C14 N5 C16 108.9(6) . . ?
C15 N5 Cu1 108.6(5) . . ?
C14 N5 Cu1 113.7(5) . . ?
C16 N5 Cu1 108.4(5) . . ?
O3 N6 O2 123.0(7) . . ?
O3 N6 O1 118.3(7) . . ?
O2 N6 O1 118.6(7) . . ?
N3 C9 C10 111.8(6) . . ?
C12 N4 C11 111.8(6) . . ?
C12 N4 Cu1 117.4(5) . . ?
C11 N4 Cu1 113.3(5) . . ?
C7 C8 N3 108.5(6) . . ?
N1 C7 N2 112.8(7) . . ?
N1 C7 C8 120.4(6) . . ?
N2 C7 C8 126.7(7) . . ?
C4 C5 N2 130.6(7) . . ?
C4 C5 C6 122.8(7) . . ?
N2 C5 C6 106.6(6) . . ?
C6 C1 C2 118.1(8) . . ?
N5 C14 C13 115.9(7) . . ?
C1 C2 C3 120.2(8) . . ?
C11 C10 C9 115.6(6) . . ?
N4 C12 C13 113.7(6) . . ?
N4 C11 C10 114.7(7) . . ?
C3 C4 C5 115.8(7) . . ?
C4 C3 C2 122.7(8) . . ?
N2 C17 C18 112.8(6) . . ?
O4 N8 O6 122.3(7) . . ?
O4 N8 O5 117.5(7) . . ?
O6 N8 O5 120.1(7) . . ?

_refine_diff_density_max         0.813
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.138

####################################################################### 
# 
# 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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2529645'
loop_
_audit_author_name
_audit_author_address
'Marappan Velusamy'
;Department of Chemistry, North Eastern Hill University, Sh
India
;
_audit_update_record             
;
2026-02-08 deposited with the CCDC.	2026-04-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H27 Cu N7 O6'
_chemical_formula_weight         440.95

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.2096(11)
_cell_length_b                   21.884(2)
_cell_length_c                   11.7702(15)
_cell_angle_alpha                90
_cell_angle_beta                 105.516(13)
_cell_angle_gamma                90
_cell_volume                     2037.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4098
_cell_measurement_theta_min      3.634
_cell_measurement_theta_max      26.369

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_F_000             924
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.29
_exptl_absorpt_coefficient_mu    1.115
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  EOS,Gemini
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7284
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.634
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             4098
_reflns_number_gt                2740
_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.
 
 _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-2018/3 (Sheldrick, 2018)'
_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)+(0.0378P)²+2.5553P] 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         4098
_refine_ls_number_parameters     247
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0599
_refine_ls_wR_factor_ref         0.1371
_refine_ls_wR_factor_gt          0.1193
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_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
Cu1 Cu 0.69667(7) 0.59731(2) 0.70206(5) 0.04525(19) Uani 1 1 d . . . . .
N3 N 0.4352(4) 0.60835(15) 0.6746(3) 0.0430(9) Uani 1 1 d . . . . .
H8 H 0.415300 0.633236 0.738777 0.052 Uiso 1 1 calc R U . . .
N1 N 0.6391(5) 0.61473(15) 0.5327(3) 0.0446(9) Uani 1 1 d . . . . .
O1 O 0.9166(5) 0.54476(16) 0.6987(3) 0.0729(10) Uani 1 1 d . . . . .
N4 N 0.6998(6) 0.57156(19) 0.8654(3) 0.0615(11) Uani 1 1 d . . . . .
H12 H 0.636699 0.602739 0.895722 0.074 Uiso 1 1 calc R U . . .
O3 O 0.7247(6) 0.47852(17) 0.6227(4) 0.0795(11) Uani 1 1 d . . . . .
N2 N 0.4513(5) 0.64570(16) 0.3715(3) 0.0527(10) Uani 1 1 d . . . . .
N6 N 0.8753(6) 0.49317(19) 0.6559(4) 0.0609(11) Uani 1 1 d . . . . .
O4 O 0.4386(6) 0.68591(18) 0.8858(4) 0.0907(13) Uani 1 1 d . . . . .
N5 N 0.8756(5) 0.67510(19) 0.7654(4) 0.0655(12) Uani 1 1 d . . . . .
N7 N 0.4613(6) 0.6784(2) 0.9926(4) 0.0663(12) Uani 1 1 d . . . . .
O5 O 0.4001(7) 0.7134(2) 1.0503(4) 0.1074(16) Uani 1 1 d . . . . .
C4 C 0.4815(6) 0.63400(17) 0.4879(4) 0.0418(10) Uani 1 1 d . . . . .
C5 C 0.3603(6) 0.6400(2) 0.5613(4) 0.0491(11) Uani 1 1 d . . . . .
H7A H 0.341381 0.682755 0.575283 0.059 Uiso 1 1 calc R U . . .
H7B H 0.252802 0.621527 0.521479 0.059 Uiso 1 1 calc R U . . .
C2 C 0.5980(7) 0.6320(2) 0.3407(5) 0.0613(14) Uani 1 1 d . . . . .
H4 H 0.614429 0.635269 0.265757 0.074 Uiso 1 1 calc R U . . .
C1 C 0.7124(7) 0.6132(2) 0.4381(5) 0.0578(13) Uani 1 1 d . . . . .
H5 H 0.822409 0.601034 0.442345 0.069 Uiso 1 1 calc R U . . .
C6 C 0.3625(6) 0.5460(2) 0.6805(4) 0.0559(13) Uani 1 1 d . . . . .
H9A H 0.402452 0.518252 0.629500 0.067 Uiso 1 1 calc R U . . .
H9B H 0.240166 0.547819 0.653031 0.067 Uiso 1 1 calc R U . . .
C3 C 0.2922(8) 0.6680(3) 0.2941(5) 0.0807(17) Uani 1 1 d . . . . .
H19A H 0.202174 0.640821 0.298083 0.121 Uiso 1 1 calc R U . . .
H19B H 0.301155 0.669727 0.214444 0.121 Uiso 1 1 calc R U . . .
H19C H 0.268936 0.708124 0.318769 0.121 Uiso 1 1 calc R U . . .
O2 O 0.9843(6) 0.4560(2) 0.6469(6) 0.138(2) Uani 1 1 d . . . . .
C8 C 0.6021(9) 0.5129(2) 0.8598(5) 0.0773(19) Uani 1 1 d . . . . .
H11A H 0.620321 0.496525 0.938736 0.093 Uiso 1 1 calc R U . . .
H11B H 0.643962 0.483298 0.813134 0.093 Uiso 1 1 calc R U . . .
C7 C 0.4145(8) 0.5223(2) 0.8061(5) 0.0727(16) Uani 1 1 d . . . . .
H10A H 0.373697 0.550694 0.855446 0.087 Uiso 1 1 calc R U . . .
H10B H 0.357837 0.483584 0.808291 0.087 Uiso 1 1 calc R U . . .
O6 O 0.5373(9) 0.6339(3) 1.0395(4) 0.159(3) Uani 1 1 d . . . . .
C9 C 0.8697(9) 0.5688(4) 0.9492(5) 0.101(2) Uani 1 1 d . . . . .
H13A H 0.940101 0.541217 0.918458 0.122 Uiso 1 1 calc R U . . .
H13B H 0.859991 0.552322 1.023592 0.122 Uiso 1 1 calc R U . . .
C12 C 0.7810(8) 0.7287(3) 0.7882(7) 0.102(2) Uani 1 1 d . . . . .
H17A H 0.699968 0.740690 0.716635 0.153 Uiso 1 1 calc R U . . .
H17B H 0.858036 0.761825 0.816201 0.153 Uiso 1 1 calc R U . . .
H17C H 0.723370 0.718630 0.846740 0.153 Uiso 1 1 calc R U . . .
C13 C 0.9604(9) 0.6919(3) 0.6725(7) 0.114(3) Uani 1 1 d . . . . .
H18A H 1.017695 0.656797 0.652989 0.170 Uiso 1 1 calc R U . . .
H18B H 1.040872 0.723889 0.701317 0.170 Uiso 1 1 calc R U . . .
H18C H 0.877341 0.705795 0.603508 0.170 Uiso 1 1 calc R U . . .
C11 C 1.0108(9) 0.6583(4) 0.8703(8) 0.114(3) Uani 1 1 d . . . . .
H15A H 1.077313 0.694490 0.898713 0.136 Uiso 1 1 calc R U . . .
H15B H 1.084634 0.629123 0.846715 0.136 Uiso 1 1 calc R U . . .
C10 C 0.9548(11) 0.6313(5) 0.9707(7) 0.126(3) Uani 1 1 d . . . . .
H14A H 0.876906 0.659615 0.991844 0.151 Uiso 1 1 calc R U . . .
H14B H 1.052830 0.627928 1.038140 0.151 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 N1 1.959(4) . ?
Cu1 N4 1.997(4) . ?
Cu1 N3 2.098(3) . ?
Cu1 O1 2.150(3) . ?
Cu1 N5 2.242(4) . ?
N3 C5 1.481(5) . ?
N3 C6 1.499(5) . ?
N3 H8 0.9800 . ?
N1 C4 1.329(5) . ?
N1 C1 1.400(5) . ?
O1 N6 1.246(5) . ?
N4 C9 1.478(7) . ?
N4 C8 1.505(7) . ?
N4 H12 0.9800 . ?
O3 N6 1.235(5) . ?
N2 C4 1.349(5) . ?
N2 C2 1.381(6) . ?
N2 C3 1.462(6) . ?
N6 O2 1.234(5) . ?
O4 N7 1.232(5) . ?
N5 C11 1.469(8) . ?
N5 C12 1.471(6) . ?
N5 C13 1.490(7) . ?
N7 O6 1.208(6) . ?
N7 O5 1.217(5) . ?
C4 C5 1.488(6) . ?
C5 H7A 0.9700 . ?
C5 H7B 0.9700 . ?
C2 C1 1.338(7) . ?
C2 H4 0.9300 . ?
C1 H5 0.9300 . ?
C6 C7 1.516(7) . ?
C6 H9A 0.9700 . ?
C6 H9B 0.9700 . ?
C3 H19A 0.9600 . ?
C3 H19B 0.9600 . ?
C3 H19C 0.9600 . ?
C8 C7 1.514(8) . ?
C8 H11A 0.9700 . ?
C8 H11B 0.9700 . ?
C7 H10A 0.9700 . ?
C7 H10B 0.9700 . ?
C9 C10 1.525(11) . ?
C9 H13A 0.9700 . ?
C9 H13B 0.9700 . ?
C12 H17A 0.9600 . ?
C12 H17B 0.9600 . ?
C12 H17C 0.9600 . ?
C13 H18A 0.9600 . ?
C13 H18B 0.9600 . ?
C13 H18C 0.9600 . ?
C11 C10 1.500(10) . ?
C11 H15A 0.9700 . ?
C11 H15B 0.9700 . ?
C10 H14A 0.9700 . ?
C10 H14B 0.9700 . ?

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
N1 Cu1 N4 166.40(17) . . ?
N1 Cu1 N3 82.08(14) . . ?
N4 Cu1 N3 86.00(16) . . ?
N1 Cu1 O1 93.47(15) . . ?
N4 Cu1 O1 94.13(16) . . ?
N3 Cu1 O1 152.71(14) . . ?
N1 Cu1 N5 98.56(17) . . ?
N4 Cu1 N5 93.19(18) . . ?
N3 Cu1 N5 121.10(14) . . ?
O1 Cu1 N5 86.17(14) . . ?
C5 N3 C6 113.1(4) . . ?
C5 N3 Cu1 110.7(2) . . ?
C6 N3 Cu1 107.0(3) . . ?
C5 N3 H8 108.6 . . ?
C6 N3 H8 108.6 . . ?
Cu1 N3 H8 108.6 . . ?
C4 N1 C1 105.8(4) . . ?
C4 N1 Cu1 114.2(3) . . ?
C1 N1 Cu1 140.0(4) . . ?
N6 O1 Cu1 110.7(3) . . ?
C9 N4 C8 113.0(5) . . ?
C9 N4 Cu1 114.9(4) . . ?
C8 N4 Cu1 109.2(3) . . ?
C9 N4 H12 106.4 . . ?
C8 N4 H12 106.4 . . ?
Cu1 N4 H12 106.4 . . ?
C4 N2 C2 106.8(4) . . ?
C4 N2 C3 126.0(4) . . ?
C2 N2 C3 127.2(4) . . ?
O2 N6 O3 119.3(5) . . ?
O2 N6 O1 120.4(5) . . ?
O3 N6 O1 120.3(4) . . ?
C11 N5 C12 111.3(5) . . ?
C11 N5 C13 106.4(6) . . ?
C12 N5 C13 108.1(5) . . ?
C11 N5 Cu1 111.7(4) . . ?
C12 N5 Cu1 109.6(3) . . ?
C13 N5 Cu1 109.7(3) . . ?
O6 N7 O5 119.6(5) . . ?
O6 N7 O4 119.4(5) . . ?
O5 N7 O4 120.9(5) . . ?
N1 C4 N2 111.0(4) . . ?
N1 C4 C5 121.9(4) . . ?
N2 C4 C5 127.1(4) . . ?
N3 C5 C4 107.5(3) . . ?
N3 C5 H7A 110.2 . . ?
C4 C5 H7A 110.2 . . ?
N3 C5 H7B 110.2 . . ?
C4 C5 H7B 110.2 . . ?
H7A C5 H7B 108.5 . . ?
C1 C2 N2 107.6(4) . . ?
C1 C2 H4 126.2 . . ?
N2 C2 H4 126.2 . . ?
C2 C1 N1 108.8(5) . . ?
C2 C1 H5 125.6 . . ?
N1 C1 H5 125.6 . . ?
N3 C6 C7 110.2(4) . . ?
N3 C6 H9A 109.6 . . ?
C7 C6 H9A 109.6 . . ?
N3 C6 H9B 109.6 . . ?
C7 C6 H9B 109.6 . . ?
H9A C6 H9B 108.1 . . ?
N2 C3 H19A 109.5 . . ?
N2 C3 H19B 109.5 . . ?
H19A C3 H19B 109.5 . . ?
N2 C3 H19C 109.5 . . ?
H19A C3 H19C 109.5 . . ?
H19B C3 H19C 109.5 . . ?
N4 C8 C7 112.0(4) . . ?
N4 C8 H11A 109.2 . . ?
C7 C8 H11A 109.2 . . ?
N4 C8 H11B 109.2 . . ?
C7 C8 H11B 109.2 . . ?
H11A C8 H11B 107.9 . . ?
C8 C7 C6 116.3(4) . . ?
C8 C7 H10A 108.2 . . ?
C6 C7 H10A 108.2 . . ?
C8 C7 H10B 108.2 . . ?
C6 C7 H10B 108.2 . . ?
H10A C7 H10B 107.4 . . ?
N4 C9 C10 112.5(5) . . ?
N4 C9 H13A 109.1 . . ?
C10 C9 H13A 109.1 . . ?
N4 C9 H13B 109.1 . . ?
C10 C9 H13B 109.1 . . ?
H13A C9 H13B 107.8 . . ?
N5 C12 H17A 109.5 . . ?
N5 C12 H17B 109.5 . . ?
H17A C12 H17B 109.5 . . ?
N5 C12 H17C 109.5 . . ?
H17A C12 H17C 109.5 . . ?
H17B C12 H17C 109.5 . . ?
N5 C13 H18A 109.5 . . ?
N5 C13 H18B 109.5 . . ?
H18A C13 H18B 109.5 . . ?
N5 C13 H18C 109.5 . . ?
H18A C13 H18C 109.5 . . ?
H18B C13 H18C 109.5 . . ?
N5 C11 C10 116.1(6) . . ?
N5 C11 H15A 108.3 . . ?
C10 C11 H15A 108.3 . . ?
N5 C11 H15B 108.3 . . ?
C10 C11 H15B 108.3 . . ?
H15A C11 H15B 107.4 . . ?
C11 C10 C9 116.5(6) . . ?
C11 C10 H14A 108.2 . . ?
C9 C10 H14A 108.2 . . ?
C11 C10 H14B 108.2 . . ?
C9 C10 H14B 108.2 . . ?
H14A C10 H14B 107.3 . . ?

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 N6 O2 -179.7(5) . . . . ?
Cu1 O1 N6 O3 -0.2(6) . . . . ?
C1 N1 C4 N2 -1.0(5) . . . . ?
Cu1 N1 C4 N2 179.3(3) . . . . ?
C1 N1 C4 C5 178.2(4) . . . . ?
Cu1 N1 C4 C5 -1.4(5) . . . . ?
C2 N2 C4 N1 1.0(5) . . . . ?
C3 N2 C4 N1 -179.5(4) . . . . ?
C2 N2 C4 C5 -178.2(4) . . . . ?
C3 N2 C4 C5 1.3(7) . . . . ?
C6 N3 C5 C4 -100.8(4) . . . . ?
Cu1 N3 C5 C4 19.2(4) . . . . ?
N1 C4 C5 N3 -12.6(6) . . . . ?
N2 C4 C5 N3 166.5(4) . . . . ?
C4 N2 C2 C1 -0.6(5) . . . . ?
C3 N2 C2 C1 180.0(5) . . . . ?
N2 C2 C1 N1 0.0(5) . . . . ?
C4 N1 C1 C2 0.7(5) . . . . ?
Cu1 N1 C1 C2 -179.9(3) . . . . ?
C5 N3 C6 C7 -167.4(4) . . . . ?
Cu1 N3 C6 C7 70.5(4) . . . . ?
C9 N4 C8 C7 161.7(5) . . . . ?
Cu1 N4 C8 C7 -69.1(4) . . . . ?
N4 C8 C7 C6 60.8(6) . . . . ?
N3 C6 C7 C8 -62.9(6) . . . . ?
C8 N4 C9 C10 -169.7(5) . . . . ?
Cu1 N4 C9 C10 64.1(7) . . . . ?
C12 N5 C11 C10 70.6(8) . . . . ?
C13 N5 C11 C10 -171.9(6) . . . . ?
Cu1 N5 C11 C10 -52.2(7) . . . . ?
N5 C11 C10 C9 66.5(9) . . . . ?
N4 C9 C10 C11 -70.3(9) . . . . ?

_refine_diff_density_max         0.489
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.067

