# 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_ShCu3_C_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2405330'
loop_
_audit_author_name
_audit_author_address
'Gustavo Terrestre'
;IQUIR (CONICET)
Argentina
;
_audit_update_record             
;
2024-11-25 deposited with the CCDC.	2025-01-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
"[N,N'-Bis(salicylidene)-1,4-diimino-butane] copper(II)"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H18 Cu N2 O2'
_chemical_formula_sum            'C18 H18 Cu N2 O2'
_chemical_formula_weight         357.88

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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   10.3829(10)
_cell_length_b                   14.7619(16)
_cell_length_c                   20.471(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3137.6(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9898
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      26.36

_exptl_crystal_description       block
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_F_000             1480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.472
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.403
_shelx_estimated_absorpt_T_min   0.678
_shelx_estimated_absorpt_T_max   0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6383
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  
'Bruker D8 Quest ECO Photon II CPAD diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.4
_diffrn_reflns_number            28695
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.597
_diffrn_reflns_theta_max         26.355
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3196
_reflns_number_gt                2598
_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       'APEX3 v2019.11-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0304P)²+1.8569P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     intrinsic-phasing
_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         3196
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0286
_refine_ls_wR_factor_ref         0.0723
_refine_ls_wR_factor_gt          0.0669
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_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 0.41159(2) 0.53057(2) 0.64441(2) 0.03370(9) Uani 1 1 d . . . . .
O1 O 0.48719(14) 0.43442(11) 0.69256(7) 0.0441(4) Uani 1 1 d . . . . .
O1' O 0.57964(13) 0.55892(12) 0.61295(7) 0.0433(4) Uani 1 1 d . . . . .
N1 N 0.28592(15) 0.55730(12) 0.71187(8) 0.0346(4) Uani 1 1 d . . . . .
N1' N 0.32283(15) 0.58212(11) 0.56680(8) 0.0336(4) Uani 1 1 d . . . . .
C1 C 0.44856(19) 0.39922(14) 0.74753(10) 0.0341(4) Uani 1 1 d . . . . .
C1' C 0.61285(19) 0.59578(15) 0.55842(10) 0.0353(5) Uani 1 1 d . . . . .
C2 C 0.5164(2) 0.32457(16) 0.77404(11) 0.0439(5) Uani 1 1 d . . . . .
H2 H 0.587308 0.301555 0.751765 0.053 Uiso 1 1 calc R U . . .
C2' C 0.7451(2) 0.61302(17) 0.54585(13) 0.0491(6) Uani 1 1 d . . . . .
H2' H 0.805544 0.600767 0.578180 0.059 Uiso 1 1 calc R U . . .
C3 C 0.4799(2) 0.28572(16) 0.83169(13) 0.0507(6) Uani 1 1 d . . . . .
H3 H 0.526189 0.236644 0.847812 0.061 Uiso 1 1 calc R U . . .
C3' C 0.7856(3) 0.64730(18) 0.48715(15) 0.0612(8) Uani 1 1 d . . . . .
H3' H 0.872761 0.658280 0.480300 0.073 Uiso 1 1 calc R U . . .
C4 C 0.3746(3) 0.31821(19) 0.86683(13) 0.0557(7) Uani 1 1 d . . . . .
H4 H 0.350300 0.291039 0.905931 0.067 Uiso 1 1 calc R U . . .
C4' C 0.6984(3) 0.66566(18) 0.43818(14) 0.0635(8) Uani 1 1 d . . . . .
H4' H 0.727137 0.686564 0.397877 0.076 Uiso 1 1 calc R U . . .
C5 C 0.3075(2) 0.39060(17) 0.84288(11) 0.0484(6) Uani 1 1 d . . . . .
H5 H 0.237396 0.412709 0.866218 0.058 Uiso 1 1 calc R U . . .
C5' C 0.5695(3) 0.65310(17) 0.44889(12) 0.0516(6) Uani 1 1 d . . . . .
H5' H 0.511073 0.666874 0.415938 0.062 Uiso 1 1 calc R U . . .
C6 C 0.34232(19) 0.43253(15) 0.78359(10) 0.0361(5) Uani 1 1 d . . . . .
C6' C 0.5241(2) 0.61962(13) 0.50910(10) 0.0359(5) Uani 1 1 d . . . . .
C7 C 0.27039(19) 0.51089(15) 0.76440(10) 0.0379(5) Uani 1 1 d . . . . .
H7 H 0.206007 0.530122 0.792775 0.045 Uiso 1 1 calc R U . . .
C7' C 0.3870(2) 0.61004(14) 0.51703(10) 0.0377(5) Uani 1 1 d . . . . .
H7' H 0.337828 0.626415 0.480945 0.045 Uiso 1 1 calc R U . . .
C8 C 0.1991(2) 0.63484(15) 0.70177(12) 0.0427(5) Uani 1 1 d . . . . .
H8A H 0.242051 0.680342 0.675435 0.051 Uiso 1 1 calc R U . . .
H8B H 0.177847 0.661845 0.743606 0.051 Uiso 1 1 calc R U . . .
C9 C 0.0769(2) 0.60478(18) 0.66794(13) 0.0526(6) Uani 1 1 d . . . . .
H9A H 0.030202 0.658004 0.653454 0.063 Uiso 1 1 calc R U . . .
H9B H 0.023117 0.573162 0.699247 0.063 Uiso 1 1 calc R U . . .
C10 C 0.0999(2) 0.54292(17) 0.60926(14) 0.0505(6) Uani 1 1 d . . . . .
H10A H 0.141229 0.487898 0.624499 0.061 Uiso 1 1 calc R U . . .
H10B H 0.017046 0.526035 0.591086 0.061 Uiso 1 1 calc R U . . .
C11 C 0.1806(2) 0.58278(17) 0.55581(12) 0.0467(6) Uani 1 1 d . . . . .
H11A H 0.162672 0.549923 0.515790 0.056 Uiso 1 1 calc R U . . .
H11B H 0.153553 0.644992 0.549118 0.056 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 O1 1.8980(15) . ?
Cu1 O1' 1.9064(14) . ?
Cu1 N1 1.9405(16) . ?
Cu1 N1' 1.9880(17) . ?
O1 C1 1.303(3) . ?
O1' C1' 1.289(3) . ?
N1 C7 1.285(3) . ?
N1 C8 1.472(3) . ?
N1' C7' 1.285(3) . ?
N1' C11 1.494(3) . ?
C1 C6 1.416(3) . ?
C1 C2 1.416(3) . ?
C1' C6' 1.411(3) . ?
C1' C2' 1.420(3) . ?
C2 C3 1.366(3) . ?
C2 H2 0.9300 . ?
C2' C3' 1.370(4) . ?
C2' H2' 0.9300 . ?
C3 C4 1.394(4) . ?
C3 H3 0.9300 . ?
C3' C4' 1.377(4) . ?
C3' H3' 0.9300 . ?
C4 C5 1.366(3) . ?
C4 H4 0.9300 . ?
C4' C5' 1.369(4) . ?
C4' H4' 0.9300 . ?
C5 C6 1.410(3) . ?
C5 H5 0.9300 . ?
C5' C6' 1.409(3) . ?
C5' H5' 0.9300 . ?
C6 C7 1.432(3) . ?
C6' C7' 1.440(3) . ?
C7 H7 0.9300 . ?
C7' H7' 0.9300 . ?
C8 C9 1.511(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.528(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.498(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 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
O1 Cu1 O1' 87.77(7) . . ?
O1 Cu1 N1 93.47(7) . . ?
O1' Cu1 N1 144.21(7) . . ?
O1 Cu1 N1' 153.25(7) . . ?
O1' Cu1 N1' 94.03(7) . . ?
N1 Cu1 N1' 100.33(7) . . ?
C1 O1 Cu1 128.29(13) . . ?
C1' O1' Cu1 129.06(13) . . ?
C7 N1 C8 117.08(17) . . ?
C7 N1 Cu1 124.86(14) . . ?
C8 N1 Cu1 118.04(14) . . ?
C7' N1' C11 113.03(18) . . ?
C7' N1' Cu1 121.05(14) . . ?
C11 N1' Cu1 125.53(14) . . ?
O1 C1 C6 123.48(19) . . ?
O1 C1 C2 119.23(19) . . ?
C6 C1 C2 117.3(2) . . ?
O1' C1' C6' 123.39(18) . . ?
O1' C1' C2' 119.4(2) . . ?
C6' C1' C2' 117.2(2) . . ?
C3 C2 C1 121.3(2) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C3' C2' C1' 121.5(2) . . ?
C3' C2' H2' 119.3 . . ?
C1' C2' H2' 119.3 . . ?
C2 C3 C4 121.3(2) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C2' C3' C4' 120.6(2) . . ?
C2' C3' H3' 119.7 . . ?
C4' C3' H3' 119.7 . . ?
C5 C4 C3 118.9(2) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C5' C4' C3' 120.0(2) . . ?
C5' C4' H4' 120.0 . . ?
C3' C4' H4' 120.0 . . ?
C4 C5 C6 121.5(2) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C4' C5' C6' 121.0(3) . . ?
C4' C5' H5' 119.5 . . ?
C6' C5' H5' 119.5 . . ?
C5 C6 C1 119.7(2) . . ?
C5 C6 C7 117.22(19) . . ?
C1 C6 C7 122.96(19) . . ?
C5' C6' C1' 119.7(2) . . ?
C5' C6' C7' 117.6(2) . . ?
C1' C6' C7' 122.70(19) . . ?
N1 C7 C6 126.49(19) . . ?
N1 C7 H7 116.8 . . ?
C6 C7 H7 116.8 . . ?
N1' C7' C6' 129.31(19) . . ?
N1' C7' H7' 115.3 . . ?
C6' C7' H7' 115.3 . . ?
N1 C8 C9 110.48(19) . . ?
N1 C8 H8A 109.6 . . ?
C9 C8 H8A 109.6 . . ?
N1 C8 H8B 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C8 C9 C10 113.88(18) . . ?
C8 C9 H9A 108.8 . . ?
C10 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
C10 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C11 C10 C9 115.3(2) . . ?
C11 C10 H10A 108.5 . . ?
C9 C10 H10A 108.5 . . ?
C11 C10 H10B 108.5 . . ?
C9 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
N1' C11 C10 116.10(19) . . ?
N1' C11 H11A 108.3 . . ?
C10 C11 H11A 108.3 . . ?
N1' C11 H11B 108.3 . . ?
C10 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?

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
O1' Cu1 O1 C1 150.88(19) . . . . ?
N1 Cu1 O1 C1 6.70(19) . . . . ?
N1' Cu1 O1 C1 -114.6(2) . . . . ?
Cu1 O1 C1 C6 -3.8(3) . . . . ?
Cu1 O1 C1 C2 177.28(16) . . . . ?
Cu1 O1' C1' C6' -2.5(3) . . . . ?
Cu1 O1' C1' C2' 178.26(16) . . . . ?
O1 C1 C2 C3 179.7(2) . . . . ?
C6 C1 C2 C3 0.7(3) . . . . ?
O1' C1' C2' C3' 176.2(2) . . . . ?
C6' C1' C2' C3' -3.0(3) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C1' C2' C3' C4' -0.4(4) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C2' C3' C4' C5' 2.6(4) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C3' C4' C5' C6' -1.4(4) . . . . ?
C4 C5 C6 C1 0.3(4) . . . . ?
C4 C5 C6 C7 -176.7(2) . . . . ?
O1 C1 C6 C5 -179.6(2) . . . . ?
C2 C1 C6 C5 -0.7(3) . . . . ?
O1 C1 C6 C7 -2.8(3) . . . . ?
C2 C1 C6 C7 176.1(2) . . . . ?
C4' C5' C6' C1' -2.1(4) . . . . ?
C4' C5' C6' C7' 178.8(2) . . . . ?
O1' C1' C6' C5' -175.0(2) . . . . ?
C2' C1' C6' C5' 4.2(3) . . . . ?
O1' C1' C6' C7' 4.0(3) . . . . ?
C2' C1' C6' C7' -176.7(2) . . . . ?
C8 N1 C7 C6 179.1(2) . . . . ?
Cu1 N1 C7 C6 0.8(3) . . . . ?
C5 C6 C7 N1 -178.7(2) . . . . ?
C1 C6 C7 N1 4.4(4) . . . . ?
C11 N1' C7' C6' 179.5(2) . . . . ?
Cu1 N1' C7' C6' -7.3(3) . . . . ?
C5' C6' C7' N1' -179.4(2) . . . . ?
C1' C6' C7' N1' 1.6(4) . . . . ?
C7 N1 C8 C9 -87.4(2) . . . . ?
Cu1 N1 C8 C9 91.0(2) . . . . ?
N1 C8 C9 C10 -46.3(3) . . . . ?
C8 C9 C10 C11 -59.3(3) . . . . ?
C7' N1' C11 C10 174.4(2) . . . . ?
Cu1 N1' C11 C10 1.6(3) . . . . ?
C9 C10 C11 N1' 79.5(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C7 H7 O1' 0.93 2.37 3.276(2) 163.8 6_557 yes

_refine_diff_density_max         0.229
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.048



####################################################################### 
# 
# 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_MB_C1_B_0m_b
_database_code_depnum_ccdc_archive 'CCDC 2405337'
loop_
_audit_author_name
_audit_author_address
'Gustavo Terrestre'
;IQUIR (CONICET)
Argentina
;
_audit_update_record             
;
2024-11-25 deposited with the CCDC.	2025-01-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        
"[N,N'-bis(2-pyridylmethylene)-1,4-butanediamine]copper(II) perchlorate acetate"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H21 Cu N4 O2, Cl O4'
_chemical_formula_sum            'C18 H21 Cl Cu N4 O6'
_chemical_formula_weight         488.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   7.0578(8)
_cell_length_b                   24.333(3)
_cell_length_c                   12.4664(13)
_cell_angle_alpha                90
_cell_angle_beta                 102.707(3)
_cell_angle_gamma                90
_cell_volume                     2088.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6727
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      23.49

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_F_000             1004
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.216
_shelx_estimated_absorpt_T_min   0.860
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5690
_exptl_absorpt_correction_T_max  0.7228
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  
'Bruker D8 Quest ECO Photon II CPAD diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.4
_diffrn_reflns_number            51971
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_av_R_equivalents  0.1450
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.872
_diffrn_reflns_theta_max         25.479
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3843
_reflns_number_gt                2936
_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       'APEX4 v2022.10-1 (Bruker, 2022)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0926P)²+6.4508P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     intrinsic-phasing
_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         3843
_refine_ls_number_parameters     282
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.0952
_refine_ls_wR_factor_ref         0.2255
_refine_ls_wR_factor_gt          0.2113
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_restrained_S_all      1.194
_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
O6 O 0.091(3) 0.2813(7) 0.1848(12) 0.247(9) Uani 1 1 d . . . . .
O5 O -0.214(2) 0.2901(5) 0.1145(11) 0.253(10) Uani 1 1 d . . . . .
Cu1 Cu 0.69626(12) 0.58418(3) 0.26451(7) 0.0365(3) Uani 1 1 d . . . . .
O1 O 0.8499(7) 0.5278(2) 0.3526(4) 0.0440(12) Uani 1 1 d . . . . .
O2 O 1.0185(8) 0.5317(2) 0.2231(4) 0.0577(15) Uani 1 1 d . . . . .
N1 N 0.5114(8) 0.5282(2) 0.1801(4) 0.0386(13) Uani 1 1 d . . . . .
N1' N 0.5556(9) 0.6074(3) 0.4022(5) 0.0440(14) Uani 1 1 d . . . . .
N2 N 0.5577(9) 0.6321(2) 0.1409(5) 0.0442(14) Uani 1 1 d . . . . .
N2' N 0.8596(9) 0.6489(3) 0.3341(5) 0.0463(15) Uani 1 1 d . . . . .
C1 C 0.4981(11) 0.4752(3) 0.2008(6) 0.0472(18) Uani 1 1 d . . . . .
H1 H 0.580569 0.460154 0.262332 0.057 Uiso 1 1 calc R U . . .
Cl1 Cl -0.0686(4) 0.31763(11) 0.1780(2) 0.0796(8) Uani 1 1 d . . . . .
O4 O -0.0292(15) 0.3658(4) 0.1301(8) 0.136(4) Uani 1 1 d . . . . .
O3 O -0.0708(17) 0.3209(4) 0.2892(8) 0.136(4) Uani 1 1 d . . . . .
C1' C 0.4043(13) 0.5857(4) 0.4363(8) 0.066(2) Uani 1 1 d . . . . .
H1' H 0.333054 0.557836 0.395012 0.079 Uiso 1 1 calc R U . . .
C2 C 0.3651(12) 0.4416(3) 0.1335(7) 0.052(2) Uani 1 1 d . . . . .
H2 H 0.356987 0.404620 0.150887 0.062 Uiso 1 1 calc R U . . .
C2' C 0.3512(16) 0.6033(6) 0.5295(9) 0.086(3) Uani 1 1 d . . . . .
H2' H 0.243934 0.587937 0.550114 0.104 Uiso 1 1 calc R U . . .
C3 C 0.2453(11) 0.4625(4) 0.0413(7) 0.053(2) Uani 1 1 d . . . . .
H3 H 0.157838 0.439980 -0.005549 0.064 Uiso 1 1 calc R U . . .
C3' C 0.4564(18) 0.6436(5) 0.5923(8) 0.079(3) Uani 1 1 d . . . . .
H3' H 0.422003 0.655693 0.656250 0.095 Uiso 1 1 calc R U . . .
C4 C 0.2568(10) 0.5177(4) 0.0191(6) 0.0487(19) Uani 1 1 d . . . . .
H4 H 0.175713 0.533197 -0.042334 0.058 Uiso 1 1 calc R U . . .
C4' C 0.6133(16) 0.6661(4) 0.5600(7) 0.066(3) Uani 1 1 d . . . . .
H4' H 0.687079 0.693634 0.600960 0.079 Uiso 1 1 calc R U . . .
C5 C 0.3899(10) 0.5492(3) 0.0892(5) 0.0384(16) Uani 1 1 d . . . . .
C5' C 0.6587(11) 0.6462(3) 0.4638(6) 0.0443(17) Uani 1 1 d . . . . .
C6 C 0.4248(12) 0.6078(3) 0.0743(6) 0.0497(19) Uani 1 1 d . . . . .
H6 H 0.348814 0.626932 0.015669 0.060 Uiso 1 1 calc R U . . .
C6' C 0.8186(12) 0.6684(3) 0.4211(7) 0.0509(19) Uani 1 1 d . . . . .
H6' H 0.891968 0.697246 0.457712 0.061 Uiso 1 1 calc R U . . .
C7 C 0.5937(15) 0.6907(3) 0.1295(8) 0.066(2) Uani 1 1 d . . . . .
H7A H 0.590197 0.709211 0.197991 0.080 Uiso 1 1 calc R U . . .
H7B H 0.491191 0.706022 0.072518 0.080 Uiso 1 1 calc R U . . .
C8 C 0.7877(17) 0.7013(4) 0.1008(9) 0.083(3) Uani 1 1 d . . . . .
H8C H 0.775256 0.733135 0.052808 0.100 Uiso 0.289(19) 1 calc R U P A 2
H8D H 0.819689 0.670066 0.059818 0.100 Uiso 0.289(19) 1 calc R U P A 2
H8A H 0.773585 0.693329 0.023177 0.100 Uiso 0.711(19) 1 calc R U P A 1
H8B H 0.814799 0.740323 0.110314 0.100 Uiso 0.711(19) 1 calc R U P A 1
C10 C 1.0127(14) 0.6741(4) 0.2865(9) 0.073(3) Uani 1 1 d . . . . .
H10C H 1.108136 0.689388 0.347256 0.088 Uiso 0.289(19) 1 calc R U P A 2
H10D H 1.076504 0.644409 0.256360 0.088 Uiso 0.289(19) 1 calc R U P A 2
H10A H 1.134064 0.654605 0.312130 0.088 Uiso 0.711(19) 1 calc R U P A 1
H10B H 1.031880 0.712022 0.310615 0.088 Uiso 0.711(19) 1 calc R U P A 1
C11 C 0.9847(10) 0.5103(3) 0.3069(5) 0.0378(16) Uani 1 1 d . . . . .
C12 C 1.0995(11) 0.4622(3) 0.3601(6) 0.0480(18) Uani 1 1 d . . . . .
H12A H 1.229310 0.464366 0.348532 0.072 Uiso 1 1 calc R U . . .
H12B H 1.039446 0.428851 0.328494 0.072 Uiso 1 1 calc R U . . .
H12C H 1.103444 0.462592 0.437593 0.072 Uiso 1 1 calc R U . . .
C9A C 0.956(2) 0.6721(5) 0.1596(11) 0.068(4) Uani 0.711(19) 1 d . . P A 1
H9A1 H 1.066346 0.685371 0.132708 0.082 Uiso 0.711(19) 1 calc R U P A 1
H9A2 H 0.938270 0.633791 0.138614 0.082 Uiso 0.711(19) 1 calc R U P A 1
C9B C 0.975(6) 0.7124(15) 0.211(3) 0.082(9) Uani 0.289(19) 1 d . . P A 2
H9B1 H 1.091325 0.718309 0.182877 0.098 Uiso 0.289(19) 1 calc R U P A 2
H9B2 H 0.948578 0.746293 0.245623 0.098 Uiso 0.289(19) 1 calc R U P A 2


_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
O6 Cl1 1.417(14) . ?
O5 Cl1 1.332(9) . ?
Cu1 O1 1.934(5) . ?
Cu1 N2 2.006(6) . ?
Cu1 N1 2.016(6) . ?
Cu1 N2' 2.030(6) . ?
Cu1 N1' 2.237(6) . ?
O1 C11 1.284(8) . ?
O2 C11 1.236(8) . ?
N1 C1 1.321(9) . ?
N1 C5 1.362(9) . ?
N1' C5' 1.328(9) . ?
N1' C1' 1.341(10) . ?
N2 C6 1.256(10) . ?
N2 C7 1.461(10) . ?
N2' C6' 1.273(10) . ?
N2' C10 1.477(10) . ?
C1 C2 1.382(11) . ?
C1 H1 0.9300 . ?
Cl1 O4 1.371(8) . ?
Cl1 O3 1.393(9) . ?
C1' C2' 1.365(14) . ?
C1' H1' 0.9300 . ?
C2 C3 1.367(11) . ?
C2 H2 0.9300 . ?
C2' C3' 1.368(16) . ?
C2' H2' 0.9300 . ?
C3 C4 1.375(12) . ?
C3 H3 0.9300 . ?
C3' C4' 1.372(15) . ?
C3' H3' 0.9300 . ?
C4 C5 1.369(10) . ?
C4 H4 0.9300 . ?
C4' C5' 1.394(11) . ?
C4' H4' 0.9300 . ?
C5 C6 1.466(11) . ?
C5' C6' 1.454(11) . ?
C6 H6 0.9300 . ?
C6' H6' 0.9300 . ?
C7 C8 1.512(14) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9A 1.437(17) . ?
C8 C9B 1.70(4) . ?
C8 H8C 0.9700 . ?
C8 H8D 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C10 C9B 1.31(4) . ?
C10 C9A 1.544(16) . ?
C10 H10C 0.9700 . ?
C10 H10D 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.493(10) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C9A H9A1 0.9700 . ?
C9A H9A2 0.9700 . ?
C9B H9B1 0.9700 . ?
C9B H9B2 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
O1 Cu1 N2 165.0(2) . . ?
O1 Cu1 N1 92.0(2) . . ?
N2 Cu1 N1 80.9(2) . . ?
O1 Cu1 N2' 96.5(2) . . ?
N2 Cu1 N2' 90.7(3) . . ?
N1 Cu1 N2' 171.5(2) . . ?
O1 Cu1 N1' 91.8(2) . . ?
N2 Cu1 N1' 102.7(2) . . ?
N1 Cu1 N1' 103.0(2) . . ?
N2' Cu1 N1' 77.4(2) . . ?
C11 O1 Cu1 111.1(4) . . ?
C1 N1 C5 118.1(6) . . ?
C1 N1 Cu1 128.5(5) . . ?
C5 N1 Cu1 113.4(5) . . ?
C5' N1' C1' 118.0(7) . . ?
C5' N1' Cu1 110.1(5) . . ?
C1' N1' Cu1 131.5(6) . . ?
C6 N2 C7 121.0(7) . . ?
C6 N2 Cu1 113.7(5) . . ?
C7 N2 Cu1 125.2(6) . . ?
C6' N2' C10 120.7(7) . . ?
C6' N2' Cu1 116.0(5) . . ?
C10 N2' Cu1 123.2(6) . . ?
N1 C1 C2 121.8(7) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
O5 Cl1 O4 112.0(6) . . ?
O5 Cl1 O3 116.3(9) . . ?
O4 Cl1 O3 115.7(6) . . ?
O5 Cl1 O6 102.8(12) . . ?
O4 Cl1 O6 108.9(10) . . ?
O3 Cl1 O6 99.1(8) . . ?
N1' C1' C2' 122.2(10) . . ?
N1' C1' H1' 118.9 . . ?
C2' C1' H1' 118.9 . . ?
C3 C2 C1 120.1(8) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C1' C2' C3' 119.7(10) . . ?
C1' C2' H2' 120.1 . . ?
C3' C2' H2' 120.1 . . ?
C2 C3 C4 118.7(7) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C2' C3' C4' 119.2(9) . . ?
C2' C3' H3' 120.4 . . ?
C4' C3' H3' 120.4 . . ?
C5 C4 C3 118.8(7) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C3' C4' C5' 117.9(9) . . ?
C3' C4' H4' 121.1 . . ?
C5' C4' H4' 121.1 . . ?
N1 C5 C4 122.5(7) . . ?
N1 C5 C6 112.3(6) . . ?
C4 C5 C6 125.1(7) . . ?
N1' C5' C4' 122.9(8) . . ?
N1' C5' C6' 115.0(6) . . ?
C4' C5' C6' 122.0(8) . . ?
N2 C6 C5 119.7(7) . . ?
N2 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
N2' C6' C5' 120.9(7) . . ?
N2' C6' H6' 119.6 . . ?
C5' C6' H6' 119.6 . . ?
N2 C7 C8 112.1(7) . . ?
N2 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
N2 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C9A C8 C7 118.9(9) . . ?
C7 C8 C9B 114.8(15) . . ?
C7 C8 H8C 108.6 . . ?
C9B C8 H8C 108.6 . . ?
C7 C8 H8D 108.6 . . ?
C9B C8 H8D 108.6 . . ?
H8C C8 H8D 107.5 . . ?
C9A C8 H8A 107.6 . . ?
C7 C8 H8A 107.6 . . ?
C9A C8 H8B 107.6 . . ?
C7 C8 H8B 107.6 . . ?
H8A C8 H8B 107.0 . . ?
C9B C10 N2' 122(2) . . ?
N2' C10 C9A 110.5(8) . . ?
C9B C10 H10C 106.8 . . ?
N2' C10 H10C 106.8 . . ?
C9B C10 H10D 106.8 . . ?
N2' C10 H10D 106.8 . . ?
H10C C10 H10D 106.6 . . ?
N2' C10 H10A 109.6 . . ?
C9A C10 H10A 109.6 . . ?
N2' C10 H10B 109.6 . . ?
C9A C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
O2 C11 O1 122.3(6) . . ?
O2 C11 C12 121.3(6) . . ?
O1 C11 C12 116.4(6) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C9A C10 120.5(11) . . ?
C8 C9A H9A1 107.2 . . ?
C10 C9A H9A1 107.2 . . ?
C8 C9A H9A2 107.2 . . ?
C10 C9A H9A2 107.2 . . ?
H9A1 C9A H9A2 106.8 . . ?
C10 C9B C8 118(3) . . ?
C10 C9B H9B1 107.8 . . ?
C8 C9B H9B1 107.8 . . ?
C10 C9B H9B2 107.8 . . ?
C8 C9B H9B2 107.8 . . ?
H9B1 C9B H9B2 107.2 . . ?

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
C5 N1 C1 C2 -0.3(10) . . . . ?
Cu1 N1 C1 C2 -178.7(5) . . . . ?
C5' N1' C1' C2' 1.8(13) . . . . ?
Cu1 N1' C1' C2' 174.1(7) . . . . ?
N1 C1 C2 C3 1.4(11) . . . . ?
N1' C1' C2' C3' -1.2(16) . . . . ?
C1 C2 C3 C4 -1.8(11) . . . . ?
C1' C2' C3' C4' 0.5(15) . . . . ?
C2 C3 C4 C5 1.1(10) . . . . ?
C2' C3' C4' C5' -0.3(13) . . . . ?
C1 N1 C5 C4 -0.4(9) . . . . ?
Cu1 N1 C5 C4 178.2(5) . . . . ?
C1 N1 C5 C6 -178.0(6) . . . . ?
Cu1 N1 C5 C6 0.6(7) . . . . ?
C3 C4 C5 N1 0.0(10) . . . . ?
C3 C4 C5 C6 177.4(6) . . . . ?
C1' N1' C5' C4' -1.6(11) . . . . ?
Cu1 N1' C5' C4' -175.5(6) . . . . ?
C1' N1' C5' C6' -179.0(7) . . . . ?
Cu1 N1' C5' C6' 7.1(8) . . . . ?
C3' C4' C5' N1' 0.9(12) . . . . ?
C3' C4' C5' C6' 178.2(8) . . . . ?
C7 N2 C6 C5 -178.8(7) . . . . ?
Cu1 N2 C6 C5 -2.4(8) . . . . ?
N1 C5 C6 N2 1.3(9) . . . . ?
C4 C5 C6 N2 -176.3(7) . . . . ?
C10 N2' C6' C5' 175.5(7) . . . . ?
Cu1 N2' C6' C5' -2.2(10) . . . . ?
N1' C5' C6' N2' -3.9(11) . . . . ?
C4' C5' C6' N2' 178.7(7) . . . . ?
C6 N2 C7 C8 -113.3(9) . . . . ?
Cu1 N2 C7 C8 70.8(9) . . . . ?
N2 C7 C8 C9A -45.2(13) . . . . ?
N2 C7 C8 C9B -92.7(17) . . . . ?
C6' N2' C10 C9B -92(2) . . . . ?
Cu1 N2' C10 C9B 85(2) . . . . ?
C6' N2' C10 C9A -143.5(9) . . . . ?
Cu1 N2' C10 C9A 34.1(11) . . . . ?
Cu1 O1 C11 O2 6.5(8) . . . . ?
Cu1 O1 C11 C12 -173.2(5) . . . . ?
C7 C8 C9A C10 -54.6(15) . . . . ?
N2' C10 C9A C8 63.4(13) . . . . ?
N2' C10 C9B C8 -48(4) . . . . ?
C7 C8 C9B C10 57(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 O1 0.93 2.58 3.053(9) 112.1 . yes
C6 H6 O5 0.93 2.63 3.518(14) 159.2 3_565 yes
C6 H6 O4 0.93 2.57 3.401(12) 148.6 3_565 yes
C12 H12C O1 0.96 2.57 3.528(9) 172.7 3_766 yes

_refine_diff_density_max         0.932
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.123



# start Validation Reply Form
_vrf_RINTA01_MB_C1_B_0m_b        
;
PROBLEM: The value of Rint is greater than 0.12
RESPONSE: This is likely related to the weak diffraction of the crystal.
;
_vrf_PLAT020_MB_C1_B_0m_b        
;
PROBLEM: The Value of Rint is Greater Than 0.12 ......... 0.145 Report
RESPONSE: This is likely related to the weak diffraction of the crystal.
;
_vrf_PLAT241_MB_C1_B_0m_b        
;
PROBLEM: High 'MainMol' Ueq as Compared to Neighbors of O2 Check
RESPONSE: This alert is generated because there is disorder in perchlorate.
;
_vrf_PLAT341_MB_C1_B_0m_b        
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01308 Ang.
RESPONSE: This is likely related to the weak diffraction of the crystal.
;
_vrf_PLAT906_MB_C1_B_0m_b        
;
PROBLEM: Large K Value in the Analysis of Variance ...... 20.440 Check
RESPONSE: This alert is due to SAINT V8.40B underestimates the background,
resulting in overestimated values of Fo and high value of K.
;
_vrf_PLAT976_MB_C1_B_0m_b        
;
PROBLEM: Check Calcd Resid. Dens. 1.08Ang From O3 . -0.44 eA-3
RESPONSE: This alert is generated because there is disorder in perchlorate.
;
# end Validation Reply Form
