# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data__PyQNenOCH2Py-CuClO4-NaClO4-CH3CN-070525
_database_code_depnum_ccdc_archive 'CCDC 2291216'
loop_
_audit_author_name
_audit_author_address
'Yuji Mikata'
;Nara Womens University
Japan
;
_audit_update_record             
;
2023-08-28 deposited with the CCDC.	2023-10-25 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C24 H24 Cl2 Cu N4 O9'
_chemical_formula_moiety         'C24 H24 Cl2 Cu N4 O9'
_chemical_formula_weight         646.93
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   8.9204(11)
_cell_length_b                   10.8760(14)
_cell_length_c                   14.6803(19)
_cell_angle_alpha                74.810(5)
_cell_angle_beta                 77.611(6)
_cell_angle_gamma                70.889(5)
_cell_volume                     1285.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4174
_cell_measurement_theta_min      3.18
_cell_measurement_theta_max      27.51
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             662.00
_exptl_absorpt_coefficient_mu    1.119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.557
_exptl_absorpt_correction_T_max  0.715

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            9838
_diffrn_reflns_av_unetI/netI     ?
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.012
_diffrn_reflns_theta_full        25.241
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5564
_reflns_number_gt                4691
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0995
_refine_ls_wR_factor_gt          0.0963
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5564
_refine_ls_number_parameters     361
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0666P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.29216(3) 0.67297(2) 0.24595(2) 0.01992(9) Uani 1 1 d . . . . .
Cl1 Cl 0.47916(7) 0.88908(5) 0.30118(4) 0.03055(13) Uani 1 1 d . . . . .
Cl2 Cl 1.12540(6) 0.72022(5) 0.86056(4) 0.02837(13) Uani 1 1 d . . . . .
O1 O 0.18370(17) 0.54211(14) 0.20213(10) 0.0253(3) Uani 1 1 d . . . . .
O2 O 0.4431(3) 0.76453(17) 0.32760(13) 0.0502(5) Uani 1 1 d . . . . .
O3 O 0.6363(3) 0.8690(3) 0.2558(3) 0.1271(14) Uani 1 1 d . . . . .
O4 O 0.4630(5) 0.9387(2) 0.38172(16) 0.1235(14) Uani 1 1 d . . . . .
O5 O 0.3809(3) 0.9802(2) 0.23502(17) 0.0776(7) Uani 1 1 d . . . . .
O6 O 1.0244(2) 0.81088(16) 0.92042(11) 0.0383(4) Uani 1 1 d . . . . .
O7 O 1.1349(2) 0.78827(17) 0.76266(11) 0.0468(5) Uani 1 1 d . . . . .
O8 O 1.2836(2) 0.66939(19) 0.88820(13) 0.0484(5) Uani 1 1 d . . . . .
O9 O 1.0589(2) 0.61216(17) 0.87393(14) 0.0495(5) Uani 1 1 d . . . . .
N1 N 0.1279(2) 0.81948(16) 0.17009(12) 0.0231(4) Uani 1 1 d . . . . .
N2 N 0.44478(19) 0.71081(16) 0.12790(12) 0.0212(3) Uani 1 1 d . . . . .
N3 N 0.11559(19) 0.72130(17) 0.35869(11) 0.0229(3) Uani 1 1 d . . . . .
N4 N 0.43037(19) 0.48667(16) 0.29627(11) 0.0223(3) Uani 1 1 d . . . . .
C1 C 0.2079(2) 0.8836(2) 0.07824(15) 0.0285(5) Uani 1 1 d . . . . .
H1 H 0.193006 0.977448 0.079502 0.034 Uiso 1 1 calc R U . . .
H2 H 0.155934 0.883176 0.025157 0.034 Uiso 1 1 calc R U . . .
C2 C 0.3831(2) 0.81453(19) 0.06024(14) 0.0218(4) Uani 1 1 d . . . . .
C3 C 0.4767(3) 0.8575(2) -0.02283(15) 0.0260(4) Uani 1 1 d . . . . .
H3 H 0.430366 0.930688 -0.069988 0.031 Uiso 1 1 calc R U . . .
C4 C 0.6376(3) 0.7923(2) -0.03570(15) 0.0274(4) Uani 1 1 d . . . . .
H4 H 0.704456 0.821177 -0.091411 0.033 Uiso 1 1 calc R U . . .
C5 C 0.7014(2) 0.6843(2) 0.03298(15) 0.0294(5) Uani 1 1 d . . . . .
H5 H 0.811952 0.636872 0.024364 0.035 Uiso 1 1 calc R U . . .
C6 C 0.6029(2) 0.6465(2) 0.11384(14) 0.0250(4) Uani 1 1 d . . . . .
H6 H 0.647216 0.572895 0.161363 0.030 Uiso 1 1 calc R U . . .
C7 C 0.0414(3) 0.9149(2) 0.23231(15) 0.0307(5) Uani 1 1 d . . . . .
H7 H -0.066707 0.962352 0.214187 0.037 Uiso 1 1 calc R U . . .
H8 H 0.099655 0.981595 0.223229 0.037 Uiso 1 1 calc R U . . .
C8 C 0.0263(2) 0.8457(2) 0.33509(15) 0.0286(5) Uani 1 1 d . . . . .
C9 C -0.0759(3) 0.9195(2) 0.40200(18) 0.0400(6) Uani 1 1 d . . . . .
H9 H -0.141627 1.007109 0.381397 0.048 Uiso 1 1 calc R U . . .
C10 C -0.0789(3) 0.8634(3) 0.49606(19) 0.0430(6) Uani 1 1 d . . . . .
H10 H -0.142098 0.913528 0.542202 0.052 Uiso 1 1 calc R U . . .
C11 C 0.0149(3) 0.6656(3) 0.62247(16) 0.0420(6) Uani 1 1 d . . . . .
H11 H -0.042016 0.713809 0.670800 0.050 Uiso 1 1 calc R U . . .
C12 C 0.0975(3) 0.5360(3) 0.64756(17) 0.0432(6) Uani 1 1 d . . . . .
H12 H 0.102240 0.495137 0.712959 0.052 Uiso 1 1 calc R U . . .
C13 C 0.1763(3) 0.4617(3) 0.57689(16) 0.0368(6) Uani 1 1 d . . . . .
H13 H 0.228409 0.369348 0.594978 0.044 Uiso 1 1 calc R U . . .
C14 C 0.1785(2) 0.5215(2) 0.48178(15) 0.0285(5) Uani 1 1 d . . . . .
H14 H 0.230920 0.470172 0.434608 0.034 Uiso 1 1 calc R U . . .
C15 C 0.1035(2) 0.6582(2) 0.45427(14) 0.0258(4) Uani 1 1 d . . . . .
C16 C 0.0116(3) 0.7307(3) 0.52541(16) 0.0332(5) Uani 1 1 d . . . . .
C17 C 0.0160(2) 0.7540(2) 0.15233(16) 0.0287(5) Uani 1 1 d . . . . .
H15 H -0.047981 0.814276 0.102182 0.034 Uiso 1 1 calc R U . . .
H16 H -0.058772 0.736563 0.211332 0.034 Uiso 1 1 calc R U . . .
C18 C 0.1083(3) 0.6247(2) 0.12135(15) 0.0303(5) Uani 1 1 d . . . . .
H17 H 0.035381 0.584078 0.105460 0.036 Uiso 1 1 calc R U . . .
H18 H 0.189361 0.638890 0.065005 0.036 Uiso 1 1 calc R U . . .
C19 C 0.3109(3) 0.4272(2) 0.18707(15) 0.0291(5) Uani 1 1 d . . . . .
H19 H 0.380875 0.447212 0.126340 0.035 Uiso 1 1 calc R U . . .
H20 H 0.268504 0.354804 0.184615 0.035 Uiso 1 1 calc R U . . .
C20 C 0.4027(2) 0.38722(19) 0.26981(14) 0.0238(4) Uani 1 1 d . . . . .
C21 C 0.4543(3) 0.2563(2) 0.31688(16) 0.0311(5) Uani 1 1 d . . . . .
H21 H 0.431987 0.188123 0.297475 0.037 Uiso 1 1 calc R U . . .
C22 C 0.5385(3) 0.2257(2) 0.39240(17) 0.0335(5) Uani 1 1 d . . . . .
H22 H 0.572232 0.136598 0.426807 0.040 Uiso 1 1 calc R U . . .
C23 C 0.5731(2) 0.3264(2) 0.41723(16) 0.0313(5) Uani 1 1 d . . . . .
H23 H 0.633876 0.307259 0.467621 0.038 Uiso 1 1 calc R U . . .
C24 C 0.5181(2) 0.4546(2) 0.36785(15) 0.0276(4) Uani 1 1 d . . . . .
H24 H 0.542772 0.523546 0.384807 0.033 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N2 2.0017(17) . ?
Cu1 N4 2.0351(16) . ?
Cu1 N1 2.0414(16) . ?
Cu1 N3 2.0716(16) . ?
Cu1 O1 2.2414(14) . ?
Cl1 O4 1.386(2) . ?
Cl1 O3 1.390(3) . ?
Cl1 O5 1.409(2) . ?
Cl1 O2 1.4301(17) . ?
Cl2 O7 1.4324(17) . ?
Cl2 O9 1.4342(18) . ?
Cl2 O8 1.4419(18) . ?
Cl2 O6 1.4453(16) . ?
O1 C19 1.417(2) . ?
O1 C18 1.433(2) . ?
N1 C7 1.475(3) . ?
N1 C1 1.494(3) . ?
N1 C17 1.499(3) . ?
N2 C2 1.343(2) . ?
N2 C6 1.351(2) . ?
N3 C8 1.324(3) . ?
N3 C15 1.389(3) . ?
N4 C20 1.348(3) . ?
N4 C24 1.349(2) . ?
C1 C2 1.495(3) . ?
C1 H1 0.9900 . ?
C1 H2 0.9900 . ?
C2 C3 1.387(3) . ?
C3 C4 1.373(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.372(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.498(3) . ?
C7 H7 0.9900 . ?
C7 H8 0.9900 . ?
C8 C9 1.411(3) . ?
C9 C10 1.354(4) . ?
C9 H9 0.9500 . ?
C10 C16 1.407(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.352(4) . ?
C11 C16 1.417(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.407(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.376(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.404(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.423(3) . ?
C17 C18 1.510(3) . ?
C17 H15 0.9900 . ?
C17 H16 0.9900 . ?
C18 H17 0.9900 . ?
C18 H18 0.9900 . ?
C19 C20 1.501(3) . ?
C19 H19 0.9900 . ?
C19 H20 0.9900 . ?
C20 C21 1.381(3) . ?
C21 C22 1.380(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.380(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.373(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?

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
N2 Cu1 N4 95.86(6) . . ?
N2 Cu1 N1 83.26(7) . . ?
N4 Cu1 N1 158.66(7) . . ?
N2 Cu1 N3 155.23(7) . . ?
N4 Cu1 N3 105.35(6) . . ?
N1 Cu1 N3 81.54(7) . . ?
N2 Cu1 O1 100.32(6) . . ?
N4 Cu1 O1 77.01(6) . . ?
N1 Cu1 O1 82.16(6) . . ?
N3 Cu1 O1 96.85(6) . . ?
O4 Cl1 O3 109.3(2) . . ?
O4 Cl1 O5 111.35(18) . . ?
O3 Cl1 O5 106.78(18) . . ?
O4 Cl1 O2 109.98(13) . . ?
O3 Cl1 O2 108.64(17) . . ?
O5 Cl1 O2 110.74(12) . . ?
O7 Cl2 O9 110.27(11) . . ?
O7 Cl2 O8 109.41(12) . . ?
O9 Cl2 O8 109.46(12) . . ?
O7 Cl2 O6 109.99(10) . . ?
O9 Cl2 O6 108.76(11) . . ?
O8 Cl2 O6 108.92(11) . . ?
C19 O1 C18 117.42(16) . . ?
C19 O1 Cu1 105.95(11) . . ?
C18 O1 Cu1 104.31(11) . . ?
C7 N1 C1 112.08(16) . . ?
C7 N1 C17 110.11(16) . . ?
C1 N1 C17 110.89(16) . . ?
C7 N1 Cu1 106.23(12) . . ?
C1 N1 Cu1 110.99(12) . . ?
C17 N1 Cu1 106.29(12) . . ?
C2 N2 C6 118.59(17) . . ?
C2 N2 Cu1 115.57(13) . . ?
C6 N2 Cu1 125.72(13) . . ?
C8 N3 C15 118.22(17) . . ?
C8 N3 Cu1 109.85(13) . . ?
C15 N3 Cu1 130.00(14) . . ?
C20 N4 C24 118.06(17) . . ?
C20 N4 Cu1 115.54(13) . . ?
C24 N4 Cu1 124.74(14) . . ?
N1 C1 C2 112.45(16) . . ?
N1 C1 H1 109.1 . . ?
C2 C1 H1 109.1 . . ?
N1 C1 H2 109.1 . . ?
C2 C1 H2 109.1 . . ?
H1 C1 H2 107.8 . . ?
N2 C2 C3 122.01(18) . . ?
N2 C2 C1 117.18(17) . . ?
C3 C2 C1 120.81(18) . . ?
C4 C3 C2 118.80(19) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 119.5(2) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 119.10(19) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
N2 C6 C5 122.00(18) . . ?
N2 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
N1 C7 C8 111.21(16) . . ?
N1 C7 H7 109.4 . . ?
C8 C7 H7 109.4 . . ?
N1 C7 H8 109.4 . . ?
C8 C7 H8 109.4 . . ?
H7 C7 H8 108.0 . . ?
N3 C8 C9 123.6(2) . . ?
N3 C8 C7 118.33(18) . . ?
C9 C8 C7 117.95(19) . . ?
C10 C9 C8 118.9(2) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C9 C10 C16 119.9(2) . . ?
C9 C10 H10 120.0 . . ?
C16 C10 H10 120.0 . . ?
C12 C11 C16 121.2(2) . . ?
C12 C11 H11 119.4 . . ?
C16 C11 H11 119.4 . . ?
C11 C12 C13 120.0(2) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.6(2) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 120.2(2) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
N3 C15 C14 120.50(19) . . ?
N3 C15 C16 120.4(2) . . ?
C14 C15 C16 119.1(2) . . ?
C10 C16 C11 123.1(2) . . ?
C10 C16 C15 118.5(2) . . ?
C11 C16 C15 118.4(2) . . ?
N1 C17 C18 110.65(17) . . ?
N1 C17 H15 109.5 . . ?
C18 C17 H15 109.5 . . ?
N1 C17 H16 109.5 . . ?
C18 C17 H16 109.5 . . ?
H15 C17 H16 108.1 . . ?
O1 C18 C17 104.44(16) . . ?
O1 C18 H17 110.9 . . ?
C17 C18 H17 110.9 . . ?
O1 C18 H18 110.9 . . ?
C17 C18 H18 110.9 . . ?
H17 C18 H18 108.9 . . ?
O1 C19 C20 106.16(15) . . ?
O1 C19 H19 110.5 . . ?
C20 C19 H19 110.5 . . ?
O1 C19 H20 110.5 . . ?
C20 C19 H20 110.5 . . ?
H19 C19 H20 108.7 . . ?
N4 C20 C21 121.92(19) . . ?
N4 C20 C19 116.13(17) . . ?
C21 C20 C19 121.95(18) . . ?
C22 C21 C20 119.3(2) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C23 C22 C21 119.1(2) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C24 C23 C22 118.9(2) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
N4 C24 C23 122.7(2) . . ?
N4 C24 H24 118.6 . . ?
C23 C24 H24 118.6 . . ?

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
C7 N1 C1 C2 125.27(18) . . . . ?
C17 N1 C1 C2 -111.22(19) . . . . ?
Cu1 N1 C1 C2 6.7(2) . . . . ?
C6 N2 C2 C3 -0.3(3) . . . . ?
Cu1 N2 C2 C3 176.02(14) . . . . ?
C6 N2 C2 C1 -179.84(17) . . . . ?
Cu1 N2 C2 C1 -3.5(2) . . . . ?
N1 C1 C2 N2 -2.3(3) . . . . ?
N1 C1 C2 C3 178.18(17) . . . . ?
N2 C2 C3 C4 -0.5(3) . . . . ?
C1 C2 C3 C4 179.04(19) . . . . ?
C2 C3 C4 C5 1.4(3) . . . . ?
C3 C4 C5 C6 -1.5(3) . . . . ?
C2 N2 C6 C5 0.2(3) . . . . ?
Cu1 N2 C6 C5 -175.75(15) . . . . ?
C4 C5 C6 N2 0.8(3) . . . . ?
C1 N1 C7 C8 -154.52(17) . . . . ?
C17 N1 C7 C8 81.5(2) . . . . ?
Cu1 N1 C7 C8 -33.1(2) . . . . ?
C15 N3 C8 C9 2.6(3) . . . . ?
Cu1 N3 C8 C9 -163.20(19) . . . . ?
C15 N3 C8 C7 178.82(18) . . . . ?
Cu1 N3 C8 C7 13.1(2) . . . . ?
N1 C7 C8 N3 13.9(3) . . . . ?
N1 C7 C8 C9 -169.6(2) . . . . ?
N3 C8 C9 C10 3.0(4) . . . . ?
C7 C8 C9 C10 -173.3(2) . . . . ?
C8 C9 C10 C16 -3.8(4) . . . . ?
C16 C11 C12 C13 -2.9(4) . . . . ?
C11 C12 C13 C14 4.0(3) . . . . ?
C12 C13 C14 C15 0.8(3) . . . . ?
C8 N3 C15 C14 171.34(19) . . . . ?
Cu1 N3 C15 C14 -26.2(3) . . . . ?
C8 N3 C15 C16 -7.2(3) . . . . ?
Cu1 N3 C15 C16 155.25(15) . . . . ?
C13 C14 C15 N3 175.08(18) . . . . ?
C13 C14 C15 C16 -6.4(3) . . . . ?
C9 C10 C16 C11 179.8(2) . . . . ?
C9 C10 C16 C15 -0.7(4) . . . . ?
C12 C11 C16 C10 176.8(2) . . . . ?
C12 C11 C16 C15 -2.8(3) . . . . ?
N3 C15 C16 C10 6.3(3) . . . . ?
C14 C15 C16 C10 -172.2(2) . . . . ?
N3 C15 C16 C11 -174.13(18) . . . . ?
C14 C15 C16 C11 7.3(3) . . . . ?
C7 N1 C17 C18 -159.13(17) . . . . ?
C1 N1 C17 C18 76.2(2) . . . . ?
Cu1 N1 C17 C18 -44.47(19) . . . . ?
C19 O1 C18 C17 -164.11(17) . . . . ?
Cu1 O1 C18 C17 -47.25(17) . . . . ?
N1 C17 C18 O1 64.3(2) . . . . ?
C18 O1 C19 C20 160.85(17) . . . . ?
Cu1 O1 C19 C20 44.88(17) . . . . ?
C24 N4 C20 C21 3.4(3) . . . . ?
Cu1 N4 C20 C21 -162.63(16) . . . . ?
C24 N4 C20 C19 -177.37(18) . . . . ?
Cu1 N4 C20 C19 16.6(2) . . . . ?
O1 C19 C20 N4 -43.3(2) . . . . ?
O1 C19 C20 C21 135.9(2) . . . . ?
N4 C20 C21 C22 -0.9(3) . . . . ?
C19 C20 C21 C22 179.9(2) . . . . ?
C20 C21 C22 C23 -1.8(3) . . . . ?
C21 C22 C23 C24 2.0(3) . . . . ?
C20 N4 C24 C23 -3.2(3) . . . . ?
Cu1 N4 C24 C23 161.43(17) . . . . ?
C22 C23 C24 N4 0.5(3) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_Py1-isoQNenOPy-Cu(ClO4)2-NaClO4-211213
_database_code_depnum_ccdc_archive 'CCDC 2291218'
loop_
_audit_author_name
_audit_author_address
'Yuji Mikata'
;Nara Womens University
Japan
;
_audit_update_record             
;
2023-08-28 deposited with the CCDC.	2023-10-25 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C26 H27 Cl2 Cu N5 O9'
_chemical_formula_moiety         'C26 H27 Cl2 Cu N5 O9'
_chemical_formula_weight         687.98
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.94430(10)
_cell_length_b                   11.5048(3)
_cell_length_c                   13.84120(10)
_cell_angle_alpha                77.424(14)
_cell_angle_beta                 65.657(12)
_cell_angle_gamma                80.071(14)
_cell_volume                     1402.03(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4229
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.47
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             706.00
_exptl_absorpt_coefficient_mu    1.033
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_T_max  0.940

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      153
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            10945
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_theta_max         27.471
_diffrn_reflns_theta_min         3.031
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             6077
_reflns_number_gt                5177
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1331
_refine_ls_wR_factor_gt          0.1211
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6077
_refine_ls_number_parameters     389
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0572P)²+1.3168P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.90
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.34090(4) 0.83472(3) 0.26428(3) 0.02266(12) Uani 1 1 d . . . . .
Cl1 Cl 0.19099(8) 0.76583(6) 0.55464(6) 0.02490(17) Uani 1 1 d . . . . .
Cl2 Cl -0.01697(8) 0.75080(7) 0.04607(6) 0.02999(18) Uani 1 1 d . . . . .
O1 O 0.3996(3) 0.8483(2) 0.08409(17) 0.0310(5) Uani 1 1 d . . . . .
O2 O 0.2650(4) 0.8513(3) 0.4628(2) 0.0648(10) Uani 1 1 d . . . . .
O3 O 0.2539(3) 0.6492(2) 0.5317(2) 0.0523(7) Uani 1 1 d . . . . .
O4 O 0.2132(3) 0.7864(2) 0.64547(18) 0.0364(5) Uani 1 1 d . . . . .
O5 O 0.0374(3) 0.7766(3) 0.5756(2) 0.0638(9) Uani 1 1 d . . . . .
O6 O -0.0384(3) 0.7559(3) 0.1537(2) 0.0534(7) Uani 1 1 d . . . . .
O7 O -0.0074(3) 0.8693(2) -0.0145(2) 0.0482(7) Uani 1 1 d . . . . .
O8 O -0.1414(3) 0.7012(3) 0.0486(3) 0.0656(9) Uani 1 1 d . . . . .
O9 O 0.1178(3) 0.6783(2) -0.0018(2) 0.0526(7) Uani 1 1 d . . . . .
N1 N 0.2149(3) 0.9898(2) 0.2500(2) 0.0241(5) Uani 1 1 d . . . . .
N2 N 0.4904(3) 0.9431(2) 0.24468(19) 0.0231(5) Uani 1 1 d . . . . .
N3 N 0.1491(3) 0.7615(2) 0.31494(19) 0.0231(5) Uani 1 1 d . . . . .
N4 N 0.4726(3) 0.6857(2) 0.2306(2) 0.0253(5) Uani 1 1 d . . . . .
N5 N -0.2840(4) 0.6023(3) 0.8193(3) 0.0563(9) Uani 1 1 d . . . . .
C1 C 0.2658(3) 1.0787(3) 0.2881(3) 0.0268(6) Uani 1 1 d . . . . .
H1A H 0.217608 1.070121 0.367441 0.032 Uiso 1 1 calc R U . . .
H1B H 0.238162 1.160719 0.257349 0.032 Uiso 1 1 calc R U . . .
C2 C 0.4326(3) 1.0578(3) 0.2533(2) 0.0254(6) Uani 1 1 d . . . . .
C3 C 0.5204(3) 1.1482(3) 0.2334(2) 0.0286(6) Uani 1 1 d . . . . .
H3 H 0.477701 1.228196 0.239200 0.034 Uiso 1 1 calc R U . . .
C4 C 0.6719(3) 1.1203(3) 0.2047(2) 0.0284(6) Uani 1 1 d . . . . .
H4 H 0.734266 1.180970 0.191217 0.034 Uiso 1 1 calc R U . . .
C5 C 0.7312(3) 1.0033(3) 0.1960(2) 0.0283(6) Uani 1 1 d . . . . .
H5 H 0.834626 0.982345 0.176432 0.034 Uiso 1 1 calc R U . . .
C6 C 0.6367(3) 0.9167(3) 0.2165(2) 0.0255(6) Uani 1 1 d . . . . .
H6 H 0.677266 0.836291 0.210268 0.031 Uiso 1 1 calc R U . . .
C7 C 0.0560(3) 0.9703(3) 0.3146(3) 0.0292(7) Uani 1 1 d . . . . .
H7A H -0.003991 1.014155 0.273772 0.035 Uiso 1 1 calc R U . . .
H7B H 0.022417 1.003253 0.382039 0.035 Uiso 1 1 calc R U . . .
C8 C 0.0296(3) 0.8391(3) 0.3419(2) 0.0232(6) Uani 1 1 d . . . . .
C9 C 0.1331(3) 0.6410(3) 0.3369(2) 0.0245(6) Uani 1 1 d . . . . .
H9 H 0.219329 0.586376 0.315818 0.029 Uiso 1 1 calc R U . . .
C10 C -0.0020(3) 0.5972(3) 0.3878(2) 0.0266(6) Uani 1 1 d . . . . .
H10 H -0.009671 0.513712 0.399607 0.032 Uiso 1 1 calc R U . . .
C11 C -0.2748(3) 0.6371(3) 0.4838(3) 0.0315(7) Uani 1 1 d . . . . .
H11 H -0.286753 0.553941 0.500494 0.038 Uiso 1 1 calc R U . . .
C12 C -0.3950(3) 0.7183(3) 0.5181(3) 0.0323(7) Uani 1 1 d . . . . .
H12 H -0.490303 0.691002 0.559597 0.039 Uiso 1 1 calc R U . . .
C13 C -0.3797(3) 0.8424(3) 0.4929(3) 0.0314(7) Uani 1 1 d . . . . .
H13 H -0.464789 0.897510 0.516637 0.038 Uiso 1 1 calc R U . . .
C14 C -0.2432(3) 0.8840(3) 0.4344(2) 0.0275(6) Uani 1 1 d . . . . .
H14 H -0.233758 0.967557 0.417686 0.033 Uiso 1 1 calc R U . . .
C15 C -0.1157(3) 0.8018(3) 0.3989(2) 0.0239(6) Uani 1 1 d . . . . .
C16 C -0.1318(3) 0.6779(3) 0.4231(2) 0.0253(6) Uani 1 1 d . . . . .
C17 C 0.2490(4) 1.0264(3) 0.1313(3) 0.0330(7) Uani 1 1 d . . . . .
H17A H 0.166825 1.083087 0.121462 0.040 Uiso 1 1 calc R U . . .
H17B H 0.340243 1.068509 0.096973 0.040 Uiso 1 1 calc R U . . .
C18 C 0.2699(4) 0.9214(3) 0.0760(3) 0.0360(7) Uani 1 1 d . . . . .
H18A H 0.181919 0.875360 0.111630 0.043 Uiso 1 1 calc R U . . .
H18B H 0.284749 0.949172 -0.000279 0.043 Uiso 1 1 calc R U . . .
C19 C 0.4156(4) 0.7265(3) 0.0698(3) 0.0354(7) Uani 1 1 d . . . . .
H19A H 0.472815 0.719617 -0.006889 0.042 Uiso 1 1 calc R U . . .
H19B H 0.316827 0.698455 0.092131 0.042 Uiso 1 1 calc R U . . .
C20 C 0.4955(3) 0.6507(3) 0.1371(2) 0.0259(6) Uani 1 1 d . . . . .
C21 C 0.5848(4) 0.5474(3) 0.1085(3) 0.0367(8) Uani 1 1 d . . . . .
H21 H 0.601024 0.523477 0.042778 0.044 Uiso 1 1 calc R U . . .
C22 C 0.6506(4) 0.4789(3) 0.1754(3) 0.0401(8) Uani 1 1 d . . . . .
H22 H 0.711559 0.407525 0.156264 0.048 Uiso 1 1 calc R U . . .
C23 C 0.6269(4) 0.5150(3) 0.2699(3) 0.0367(8) Uani 1 1 d . . . . .
H23 H 0.671303 0.469202 0.316904 0.044 Uiso 1 1 calc R U . . .
C24 C 0.5376(3) 0.6188(3) 0.2953(3) 0.0277(6) Uani 1 1 d . . . . .
H24 H 0.521202 0.644035 0.360500 0.033 Uiso 1 1 calc R U . . .
C25 C -0.1705(4) 0.5885(3) 0.8235(3) 0.0389(8) Uani 1 1 d . . . . .
C26 C -0.0252(4) 0.5696(3) 0.8291(3) 0.0440(9) Uani 1 1 d . . . . .
H26A H 0.029812 0.498615 0.797673 0.053 Uiso 1 1 calc R U . . .
H26B H -0.037025 0.557983 0.904325 0.053 Uiso 1 1 calc R U . . .
H26C H 0.029502 0.639664 0.788943 0.053 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N4 1.986(2) . ?
Cu1 N2 1.999(2) . ?
Cu1 N3 2.008(2) . ?
Cu1 N1 2.018(2) . ?
Cu1 O1 2.291(2) . ?
Cl1 O5 1.420(3) . ?
Cl1 O3 1.423(2) . ?
Cl1 O2 1.435(3) . ?
Cl1 O4 1.436(2) . ?
Cl2 O6 1.429(3) . ?
Cl2 O7 1.433(3) . ?
Cl2 O9 1.433(3) . ?
Cl2 O8 1.434(3) . ?
O1 C19 1.431(4) . ?
O1 C18 1.445(4) . ?
N1 C1 1.488(4) . ?
N1 C7 1.489(4) . ?
N1 C17 1.511(4) . ?
N2 C6 1.339(4) . ?
N2 C2 1.355(4) . ?
N3 C8 1.327(4) . ?
N3 C9 1.376(3) . ?
N4 C24 1.348(4) . ?
N4 C20 1.356(4) . ?
N5 C25 1.136(5) . ?
C1 C2 1.515(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.382(4) . ?
C3 C4 1.388(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.515(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C15 1.421(4) . ?
C9 C10 1.361(4) . ?
C9 H9 0.9500 . ?
C10 C16 1.425(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.367(4) . ?
C11 C16 1.422(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.413(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.370(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.421(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.414(4) . ?
C17 C18 1.507(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.508(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.381(4) . ?
C21 C22 1.383(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.374(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.455(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

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
N4 Cu1 N2 99.88(10) . . ?
N4 Cu1 N3 96.30(10) . . ?
N2 Cu1 N3 161.99(10) . . ?
N4 Cu1 N1 161.86(11) . . ?
N2 Cu1 N1 83.42(10) . . ?
N3 Cu1 N1 83.67(10) . . ?
N4 Cu1 O1 77.56(9) . . ?
N2 Cu1 O1 94.70(9) . . ?
N3 Cu1 O1 96.48(9) . . ?
N1 Cu1 O1 84.40(9) . . ?
O5 Cl1 O3 109.2(2) . . ?
O5 Cl1 O2 110.0(2) . . ?
O3 Cl1 O2 108.3(2) . . ?
O5 Cl1 O4 110.60(16) . . ?
O3 Cl1 O4 109.83(16) . . ?
O2 Cl1 O4 108.83(16) . . ?
O6 Cl2 O7 109.29(18) . . ?
O6 Cl2 O9 109.24(18) . . ?
O7 Cl2 O9 109.54(16) . . ?
O6 Cl2 O8 108.69(19) . . ?
O7 Cl2 O8 109.35(19) . . ?
O9 Cl2 O8 110.71(19) . . ?
C19 O1 C18 116.8(3) . . ?
C19 O1 Cu1 103.64(18) . . ?
C18 O1 Cu1 99.49(18) . . ?
C1 N1 C7 112.3(2) . . ?
C1 N1 C17 109.6(2) . . ?
C7 N1 C17 112.8(2) . . ?
C1 N1 Cu1 106.79(17) . . ?
C7 N1 Cu1 109.24(17) . . ?
C17 N1 Cu1 105.79(18) . . ?
C6 N2 C2 119.0(3) . . ?
C6 N2 Cu1 127.6(2) . . ?
C2 N2 Cu1 113.16(19) . . ?
C8 N3 C9 119.6(2) . . ?
C8 N3 Cu1 114.08(19) . . ?
C9 N3 Cu1 125.68(19) . . ?
C24 N4 C20 119.5(3) . . ?
C24 N4 Cu1 123.7(2) . . ?
C20 N4 Cu1 116.8(2) . . ?
N1 C1 C2 109.1(2) . . ?
N1 C1 H1A 109.9 . . ?
C2 C1 H1A 109.9 . . ?
N1 C1 H1B 109.9 . . ?
C2 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
N2 C2 C3 121.9(3) . . ?
N2 C2 C1 115.2(3) . . ?
C3 C2 C1 122.9(3) . . ?
C2 C3 C4 118.9(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 119.3(3) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 118.9(3) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
N2 C6 C5 122.0(3) . . ?
N2 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
N1 C7 C8 112.3(2) . . ?
N1 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
N1 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
N3 C8 C15 122.2(3) . . ?
N3 C8 C7 116.6(2) . . ?
C15 C8 C7 121.1(3) . . ?
C10 C9 N3 122.3(3) . . ?
C10 C9 H9 118.9 . . ?
N3 C9 H9 118.9 . . ?
C9 C10 C16 119.4(3) . . ?
C9 C10 H10 120.3 . . ?
C16 C10 H10 120.3 . . ?
C12 C11 C16 119.5(3) . . ?
C12 C11 H11 120.2 . . ?
C16 C11 H11 120.2 . . ?
C11 C12 C13 121.0(3) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.8(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 119.4(3) . . ?
C16 C15 C8 118.1(3) . . ?
C14 C15 C8 122.5(3) . . ?
C15 C16 C11 119.6(3) . . ?
C15 C16 C10 118.3(3) . . ?
C11 C16 C10 122.0(3) . . ?
C18 C17 N1 112.7(3) . . ?
C18 C17 H17A 109.1 . . ?
N1 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
N1 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
O1 C18 C17 106.4(3) . . ?
O1 C18 H18A 110.5 . . ?
C17 C18 H18A 110.5 . . ?
O1 C18 H18B 110.5 . . ?
C17 C18 H18B 110.5 . . ?
H18A C18 H18B 108.6 . . ?
O1 C19 C20 108.9(3) . . ?
O1 C19 H19A 109.9 . . ?
C20 C19 H19A 109.9 . . ?
O1 C19 H19B 109.9 . . ?
C20 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
N4 C20 C21 120.2(3) . . ?
N4 C20 C19 117.2(3) . . ?
C21 C20 C19 122.6(3) . . ?
C20 C21 C22 120.1(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 119.3(3) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 118.8(3) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
N4 C24 C23 122.1(3) . . ?
N4 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
N5 C25 C26 179.5(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

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
C7 N1 C1 C2 156.9(2) . . . . ?
C17 N1 C1 C2 -76.9(3) . . . . ?
Cu1 N1 C1 C2 37.2(3) . . . . ?
C6 N2 C2 C3 0.3(4) . . . . ?
Cu1 N2 C2 C3 -174.4(2) . . . . ?
C6 N2 C2 C1 -178.6(3) . . . . ?
Cu1 N2 C2 C1 6.6(3) . . . . ?
N1 C1 C2 N2 -29.8(4) . . . . ?
N1 C1 C2 C3 151.2(3) . . . . ?
N2 C2 C3 C4 -0.7(5) . . . . ?
C1 C2 C3 C4 178.2(3) . . . . ?
C2 C3 C4 C5 0.5(5) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C2 N2 C6 C5 0.1(4) . . . . ?
Cu1 N2 C6 C5 174.1(2) . . . . ?
C4 C5 C6 N2 -0.3(5) . . . . ?
C1 N1 C7 C8 -136.4(3) . . . . ?
C17 N1 C7 C8 99.2(3) . . . . ?
Cu1 N1 C7 C8 -18.1(3) . . . . ?
C9 N3 C8 C15 3.8(4) . . . . ?
Cu1 N3 C8 C15 -167.4(2) . . . . ?
C9 N3 C8 C7 -179.7(3) . . . . ?
Cu1 N3 C8 C7 9.1(3) . . . . ?
N1 C7 C8 N3 6.4(4) . . . . ?
N1 C7 C8 C15 -177.0(3) . . . . ?
C8 N3 C9 C10 -1.4(4) . . . . ?
Cu1 N3 C9 C10 168.7(2) . . . . ?
N3 C9 C10 C16 -2.1(5) . . . . ?
C16 C11 C12 C13 0.9(5) . . . . ?
C11 C12 C13 C14 -0.9(5) . . . . ?
C12 C13 C14 C15 -0.1(5) . . . . ?
C13 C14 C15 C16 0.9(5) . . . . ?
C13 C14 C15 C8 -177.3(3) . . . . ?
N3 C8 C15 C16 -2.7(4) . . . . ?
C7 C8 C15 C16 -179.0(3) . . . . ?
N3 C8 C15 C14 175.6(3) . . . . ?
C7 C8 C15 C14 -0.8(5) . . . . ?
C14 C15 C16 C11 -0.9(4) . . . . ?
C8 C15 C16 C11 177.4(3) . . . . ?
C14 C15 C16 C10 -179.2(3) . . . . ?
C8 C15 C16 C10 -0.9(4) . . . . ?
C12 C11 C16 C15 0.0(5) . . . . ?
C12 C11 C16 C10 178.2(3) . . . . ?
C9 C10 C16 C15 3.1(4) . . . . ?
C9 C10 C16 C11 -175.1(3) . . . . ?
C1 N1 C17 C18 152.9(3) . . . . ?
C7 N1 C17 C18 -81.2(3) . . . . ?
Cu1 N1 C17 C18 38.1(3) . . . . ?
C19 O1 C18 C17 160.2(3) . . . . ?
Cu1 O1 C18 C17 49.6(3) . . . . ?
N1 C17 C18 O1 -64.2(3) . . . . ?
C18 O1 C19 C20 -148.8(3) . . . . ?
Cu1 O1 C19 C20 -40.6(3) . . . . ?
C24 N4 C20 C21 0.0(4) . . . . ?
Cu1 N4 C20 C21 -179.5(2) . . . . ?
C24 N4 C20 C19 177.8(3) . . . . ?
Cu1 N4 C20 C19 -1.6(3) . . . . ?
O1 C19 C20 N4 32.0(4) . . . . ?
O1 C19 C20 C21 -150.2(3) . . . . ?
N4 C20 C21 C22 0.4(5) . . . . ?
C19 C20 C21 C22 -177.4(3) . . . . ?
C20 C21 C22 C23 -0.4(5) . . . . ?
C21 C22 C23 C24 0.2(5) . . . . ?
C20 N4 C24 C23 -0.2(4) . . . . ?
Cu1 N4 C24 C23 179.2(2) . . . . ?
C22 C23 C24 N4 0.2(5) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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__PyQNenOCH2Q-CuClO4-NaClO4-CH3CN-070626
_database_code_depnum_ccdc_archive 'CCDC 2291217'
loop_
_audit_author_name
_audit_author_address
'Yuji Mikata'
;Nara Womens University
Japan
;
_audit_update_record             
;
2023-08-28 deposited with the CCDC.	2023-10-25 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C28 H26 Cl2 Cu N4 O9'
_chemical_formula_moiety         'C28 H26 Cl2 Cu N4 O9'
_chemical_formula_weight         696.99
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   19.122(5)
_cell_length_b                   8.046(2)
_cell_length_c                   19.183(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 103.718(3)
_cell_angle_gamma                90.0000
_cell_volume                     2867.1(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7611
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1428.00
_exptl_absorpt_coefficient_mu    1.010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_T_max  0.859

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            21517
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_theta_max         27.450
_diffrn_reflns_theta_min         3.062
_diffrn_reflns_theta_full        25.241
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             6536
_reflns_number_gt                5646
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1566
_refine_ls_wR_factor_gt          0.1487
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6536
_refine_ls_number_parameters     406
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0763P)²+4.0247P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.33
_refine_diff_density_min         -1.03
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.74308(2) 0.91314(4) 0.54957(2) 0.02736(13) Uani 1 1 d . . . . .
Cl1 Cl 0.85620(4) 1.25346(10) 0.69511(4) 0.0367(2) Uani 1 1 d . . . . .
Cl2 Cl 0.51092(6) 1.35824(15) 0.35888(7) 0.0613(3) Uani 1 1 d . . . . .
O1 O 0.69084(12) 0.6966(3) 0.48896(11) 0.0327(5) Uani 1 1 d . . . . .
O2 O 0.79071(14) 1.1683(4) 0.66091(14) 0.0489(6) Uani 1 1 d . . . . .
O3 O 0.90797(18) 1.1340(4) 0.7291(2) 0.0720(10) Uani 1 1 d . . . . .
O4 O 0.88209(15) 1.3438(4) 0.64094(16) 0.0543(7) Uani 1 1 d . . . . .
O5 O 0.8416(2) 1.3698(4) 0.74620(16) 0.0653(9) Uani 1 1 d . . . . .
O6 O 0.4390(2) 1.4087(6) 0.3421(2) 0.0974(15) Uani 1 1 d . . . . .
O7 O 0.5032(4) 1.2524(7) 0.2923(3) 0.1015(19) Uani 0.75 1 d . . P . .
O8 O 0.5518(5) 1.4675(13) 0.3288(5) 0.203(6) Uani 0.75 1 d . . P . .
O9 O 0.5392(6) 1.4269(11) 0.4277(5) 0.202(6) Uani 0.75 1 d . . P . .
O10 O 0.5201(5) 1.2023(8) 0.3926(5) 0.183(5) Uani 0.75 1 d . . P . .
N1 N 0.75037(16) 0.7642(3) 0.63582(14) 0.0342(6) Uani 1 1 d . . . . .
N2 N 0.66019(14) 1.0131(3) 0.58200(13) 0.0291(5) Uani 1 1 d . . . . .
N3 N 0.84772(14) 0.8305(3) 0.55828(14) 0.0327(6) Uani 1 1 d . . . . .
N4 N 0.71042(13) 1.0101(3) 0.45069(13) 0.0280(5) Uani 1 1 d . . . . .
C1 C 0.7016(2) 0.8221(5) 0.68071(19) 0.0467(9) Uani 1 1 d . . . . .
H1 H 0.730985 0.859678 0.727738 0.056 Uiso 1 1 calc R U . . .
H2 H 0.671632 0.727699 0.689461 0.056 Uiso 1 1 calc R U . . .
C2 C 0.65359(18) 0.9609(4) 0.64674(17) 0.0340(7) Uani 1 1 d . . . . .
C3 C 0.60475(19) 1.0323(5) 0.68055(19) 0.0434(8) Uani 1 1 d . . . . .
H3 H 0.600599 0.992556 0.726023 0.052 Uiso 1 1 calc R U . . .
C4 C 0.5619(2) 1.1622(6) 0.6477(2) 0.0486(9) Uani 1 1 d . . . . .
H4 H 0.529172 1.215199 0.670797 0.058 Uiso 1 1 calc R U . . .
C5 C 0.56780(18) 1.2133(5) 0.5805(2) 0.0434(8) Uani 1 1 d . . . . .
H5 H 0.538171 1.300269 0.556224 0.052 Uiso 1 1 calc R U . . .
C6 C 0.61714(17) 1.1367(4) 0.54924(18) 0.0338(7) Uani 1 1 d . . . . .
H6 H 0.620913 1.172111 0.503037 0.041 Uiso 1 1 calc R U . . .
C7 C 0.8267(2) 0.7682(4) 0.67512(18) 0.0426(8) Uani 1 1 d . . . . .
H7 H 0.837866 0.668343 0.705891 0.051 Uiso 1 1 calc R U . . .
H8 H 0.835532 0.867405 0.706533 0.051 Uiso 1 1 calc R U . . .
C8 C 0.87498(19) 0.7734(4) 0.6243(2) 0.0411(8) Uani 1 1 d . . . . .
C9 C 0.9469(2) 0.7204(6) 0.6474(3) 0.0599(12) Uani 1 1 d . . . . .
H9 H 0.964487 0.681752 0.695123 0.072 Uiso 1 1 calc R U . . .
C10 C 0.9907(2) 0.7245(6) 0.6020(3) 0.0666(14) Uani 1 1 d . . . . .
H10 H 1.039804 0.693064 0.618160 0.080 Uiso 1 1 calc R U . . .
C11 C 1.0058(2) 0.7753(6) 0.4791(3) 0.0689(14) Uani 1 1 d . . . . .
H11 H 1.054628 0.740926 0.493004 0.083 Uiso 1 1 calc R U . . .
C12 C 0.9779(2) 0.8233(6) 0.4099(3) 0.0643(12) Uani 1 1 d . . . . .
H12 H 1.006854 0.821139 0.375961 0.077 Uiso 1 1 calc R U . . .
C13 C 0.9064(2) 0.8758(5) 0.3893(2) 0.0503(9) Uani 1 1 d . . . . .
H13 H 0.887151 0.912188 0.341519 0.060 Uiso 1 1 calc R U . . .
C14 C 0.86333(18) 0.8754(4) 0.4376(2) 0.0390(7) Uani 1 1 d . . . . .
H14 H 0.814265 0.907377 0.422118 0.047 Uiso 1 1 calc R U . . .
C15 C 0.89102(17) 0.8283(4) 0.5096(2) 0.0368(7) Uani 1 1 d . . . . .
C16 C 0.9637(2) 0.7752(5) 0.5307(3) 0.0520(10) Uani 1 1 d . . . . .
C17 C 0.72997(19) 0.5934(4) 0.60589(18) 0.0353(7) Uani 1 1 d . . . . .
H15 H 0.717611 0.522910 0.643533 0.042 Uiso 1 1 calc R U . . .
H16 H 0.771694 0.542374 0.591832 0.042 Uiso 1 1 calc R U . . .
C18 C 0.66664(19) 0.5990(4) 0.54141(18) 0.0383(7) Uani 1 1 d . . . . .
H17 H 0.653188 0.485638 0.523027 0.046 Uiso 1 1 calc R U . . .
H18 H 0.624462 0.651593 0.554002 0.046 Uiso 1 1 calc R U . . .
C19 C 0.6365(2) 0.7615(5) 0.43108(18) 0.0422(8) Uani 1 1 d . . . . .
H19 H 0.592791 0.788653 0.447904 0.051 Uiso 1 1 calc R U . . .
H20 H 0.623612 0.677874 0.392294 0.051 Uiso 1 1 calc R U . . .
C20 C 0.66519(17) 0.9147(4) 0.40356(17) 0.0322(7) Uani 1 1 d . . . . .
C21 C 0.64386(19) 0.9560(5) 0.33055(18) 0.0413(8) Uani 1 1 d . . . . .
H21 H 0.611327 0.886590 0.298092 0.050 Uiso 1 1 calc R U . . .
C22 C 0.6703(2) 1.0965(5) 0.30672(18) 0.0456(9) Uani 1 1 d . . . . .
H22 H 0.657132 1.123905 0.257159 0.055 Uiso 1 1 calc R U . . .
C23 C 0.7470(2) 1.3487(5) 0.3342(2) 0.0498(9) Uani 1 1 d . . . . .
H23 H 0.736556 1.378970 0.284971 0.060 Uiso 1 1 calc R U . . .
C24 C 0.7905(2) 1.4469(5) 0.3836(2) 0.0500(9) Uani 1 1 d . . . . .
H24 H 0.809759 1.545980 0.368724 0.060 Uiso 1 1 calc R U . . .
C25 C 0.8073(2) 1.4027(4) 0.4569(2) 0.0405(8) Uani 1 1 d . . . . .
H25 H 0.837119 1.473200 0.491257 0.049 Uiso 1 1 calc R U . . .
C26 C 0.78070(18) 1.2589(4) 0.47886(17) 0.0344(7) Uani 1 1 d . . . . .
H26 H 0.792952 1.228479 0.528114 0.041 Uiso 1 1 calc R U . . .
C27 C 0.73535(16) 1.1566(4) 0.42839(16) 0.0285(6) Uani 1 1 d . . . . .
C28 C 0.71701(19) 1.2013(4) 0.35527(17) 0.0373(7) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N2 2.004(3) . ?
Cu1 N4 2.008(2) . ?
Cu1 N1 2.021(3) . ?
Cu1 N3 2.077(3) . ?
Cu1 O1 2.199(2) . ?
Cl1 O3 1.422(3) . ?
Cl1 O5 1.429(3) . ?
Cl1 O2 1.442(3) . ?
Cl1 O4 1.448(3) . ?
Cl2 O8 1.390(7) . ?
Cl2 O6 1.396(4) . ?
Cl2 O10 1.404(6) . ?
Cl2 O9 1.415(8) . ?
Cl2 O7 1.513(6) . ?
O1 C19 1.427(4) . ?
O1 C18 1.436(4) . ?
N1 C7 1.476(4) . ?
N1 C1 1.486(5) . ?
N1 C17 1.504(4) . ?
N2 C2 1.345(4) . ?
N2 C6 1.347(4) . ?
N3 C8 1.332(4) . ?
N3 C15 1.388(4) . ?
N4 C20 1.336(4) . ?
N4 C27 1.377(4) . ?
C1 C2 1.494(5) . ?
C1 H1 0.9900 . ?
C1 H2 0.9900 . ?
C2 C3 1.382(5) . ?
C3 C4 1.384(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.378(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.493(6) . ?
C7 H7 0.9900 . ?
C7 H8 0.9900 . ?
C8 C9 1.407(5) . ?
C9 C10 1.345(7) . ?
C9 H9 0.9500 . ?
C10 C16 1.404(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.364(7) . ?
C11 C16 1.415(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.395(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.376(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.408(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.419(5) . ?
C17 C18 1.513(5) . ?
C17 H15 0.9900 . ?
C17 H16 0.9900 . ?
C18 H17 0.9900 . ?
C18 H18 0.9900 . ?
C19 C20 1.495(5) . ?
C19 H19 0.9900 . ?
C19 H20 0.9900 . ?
C20 C21 1.403(4) . ?
C21 C22 1.361(6) . ?
C21 H21 0.9500 . ?
C22 C28 1.408(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.356(6) . ?
C23 C28 1.417(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.413(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.369(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.403(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.410(4) . ?

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
N2 Cu1 N4 92.61(10) . . ?
N2 Cu1 N1 83.68(11) . . ?
N4 Cu1 N1 161.64(11) . . ?
N2 Cu1 N3 157.13(11) . . ?
N4 Cu1 N3 106.15(10) . . ?
N1 Cu1 N3 82.31(11) . . ?
N2 Cu1 O1 100.88(10) . . ?
N4 Cu1 O1 78.92(9) . . ?
N1 Cu1 O1 84.12(10) . . ?
N3 Cu1 O1 95.58(10) . . ?
O3 Cl1 O5 110.8(2) . . ?
O3 Cl1 O2 108.84(18) . . ?
O5 Cl1 O2 109.5(2) . . ?
O3 Cl1 O4 110.4(2) . . ?
O5 Cl1 O4 108.58(19) . . ?
O2 Cl1 O4 108.65(17) . . ?
O8 Cl2 O6 110.0(6) . . ?
O8 Cl2 O10 137.4(7) . . ?
O6 Cl2 O10 112.0(5) . . ?
O8 Cl2 O9 90.7(5) . . ?
O6 Cl2 O9 103.9(6) . . ?
O10 Cl2 O9 86.6(5) . . ?
O8 Cl2 O7 87.6(4) . . ?
O6 Cl2 O7 94.4(3) . . ?
O10 Cl2 O7 82.1(5) . . ?
O9 Cl2 O7 161.2(6) . . ?
C19 O1 C18 116.7(3) . . ?
C19 O1 Cu1 106.08(19) . . ?
C18 O1 Cu1 104.13(18) . . ?
C7 N1 C1 112.2(3) . . ?
C7 N1 C17 110.5(3) . . ?
C1 N1 C17 111.5(3) . . ?
C7 N1 Cu1 105.8(2) . . ?
C1 N1 Cu1 110.9(2) . . ?
C17 N1 Cu1 105.53(19) . . ?
C2 N2 C6 118.7(3) . . ?
C2 N2 Cu1 114.6(2) . . ?
C6 N2 Cu1 126.3(2) . . ?
C8 N3 C15 118.3(3) . . ?
C8 N3 Cu1 109.8(2) . . ?
C15 N3 Cu1 131.8(2) . . ?
C20 N4 C27 119.9(3) . . ?
C20 N4 Cu1 115.0(2) . . ?
C27 N4 Cu1 124.9(2) . . ?
N1 C1 C2 112.8(3) . . ?
N1 C1 H1 109.0 . . ?
C2 C1 H1 109.0 . . ?
N1 C1 H2 109.0 . . ?
C2 C1 H2 109.0 . . ?
H1 C1 H2 107.8 . . ?
N2 C2 C3 121.7(3) . . ?
N2 C2 C1 117.0(3) . . ?
C3 C2 C1 121.3(3) . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 118.6(3) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C6 C5 C4 119.2(3) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
N2 C6 C5 122.2(3) . . ?
N2 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
N1 C7 C8 110.9(3) . . ?
N1 C7 H7 109.5 . . ?
C8 C7 H7 109.5 . . ?
N1 C7 H8 109.5 . . ?
C8 C7 H8 109.5 . . ?
H7 C7 H8 108.0 . . ?
N3 C8 C9 122.5(4) . . ?
N3 C8 C7 117.8(3) . . ?
C9 C8 C7 119.7(3) . . ?
C10 C9 C8 120.1(4) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C16 119.8(4) . . ?
C9 C10 H10 120.1 . . ?
C16 C10 H10 120.1 . . ?
C12 C11 C16 121.6(4) . . ?
C12 C11 H11 119.2 . . ?
C16 C11 H11 119.2 . . ?
C11 C12 C13 119.4(4) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 120.8(4) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 120.9(3) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
N3 C15 C14 120.7(3) . . ?
N3 C15 C16 120.8(3) . . ?
C14 C15 C16 118.4(3) . . ?
C10 C16 C11 122.9(4) . . ?
C10 C16 C15 118.4(4) . . ?
C11 C16 C15 118.7(4) . . ?
N1 C17 C18 111.7(3) . . ?
N1 C17 H15 109.3 . . ?
C18 C17 H15 109.3 . . ?
N1 C17 H16 109.3 . . ?
C18 C17 H16 109.3 . . ?
H15 C17 H16 107.9 . . ?
O1 C18 C17 105.1(3) . . ?
O1 C18 H17 110.7 . . ?
C17 C18 H17 110.7 . . ?
O1 C18 H18 110.7 . . ?
C17 C18 H18 110.7 . . ?
H17 C18 H18 108.8 . . ?
O1 C19 C20 108.5(3) . . ?
O1 C19 H19 110.0 . . ?
C20 C19 H19 110.0 . . ?
O1 C19 H20 110.0 . . ?
C20 C19 H20 110.0 . . ?
H19 C19 H20 108.4 . . ?
N4 C20 C21 121.9(3) . . ?
N4 C20 C19 117.9(3) . . ?
C21 C20 C19 120.2(3) . . ?
C22 C21 C20 119.3(3) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C21 C22 C28 120.2(3) . . ?
C21 C22 H22 119.9 . . ?
C28 C22 H22 119.9 . . ?
C24 C23 C28 120.8(3) . . ?
C24 C23 H23 119.6 . . ?
C28 C23 H23 119.6 . . ?
C23 C24 C25 120.4(4) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 120.3(4) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 119.8(3) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
N4 C27 C26 119.4(3) . . ?
N4 C27 C28 120.3(3) . . ?
C26 C27 C28 120.3(3) . . ?
C22 C28 C27 118.3(3) . . ?
C22 C28 C23 123.3(3) . . ?
C27 C28 C23 118.4(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
C7 N1 C1 C2 125.2(3) . . . . ?
C17 N1 C1 C2 -110.3(3) . . . . ?
Cu1 N1 C1 C2 7.0(4) . . . . ?
C6 N2 C2 C3 -1.0(5) . . . . ?
Cu1 N2 C2 C3 172.1(3) . . . . ?
C6 N2 C2 C1 179.2(3) . . . . ?
Cu1 N2 C2 C1 -7.7(4) . . . . ?
N1 C1 C2 N2 0.3(5) . . . . ?
N1 C1 C2 C3 -179.6(3) . . . . ?
N2 C2 C3 C4 -0.8(5) . . . . ?
C1 C2 C3 C4 179.1(4) . . . . ?
C2 C3 C4 C5 2.0(6) . . . . ?
C3 C4 C5 C6 -1.6(6) . . . . ?
C2 N2 C6 C5 1.4(5) . . . . ?
Cu1 N2 C6 C5 -170.8(3) . . . . ?
C4 C5 C6 N2 -0.1(6) . . . . ?
C1 N1 C7 C8 -158.4(3) . . . . ?
C17 N1 C7 C8 76.5(3) . . . . ?
Cu1 N1 C7 C8 -37.3(3) . . . . ?
C15 N3 C8 C9 3.8(5) . . . . ?
Cu1 N3 C8 C9 -175.2(3) . . . . ?
C15 N3 C8 C7 -176.9(3) . . . . ?
Cu1 N3 C8 C7 4.0(4) . . . . ?
N1 C7 C8 N3 22.8(4) . . . . ?
N1 C7 C8 C9 -157.9(3) . . . . ?
N3 C8 C9 C10 -0.8(6) . . . . ?
C7 C8 C9 C10 180.0(4) . . . . ?
C8 C9 C10 C16 -2.6(7) . . . . ?
C16 C11 C12 C13 0.8(8) . . . . ?
C11 C12 C13 C14 -1.7(7) . . . . ?
C12 C13 C14 C15 2.5(6) . . . . ?
C8 N3 C15 C14 175.2(3) . . . . ?
Cu1 N3 C15 C14 -6.0(5) . . . . ?
C8 N3 C15 C16 -3.4(5) . . . . ?
Cu1 N3 C15 C16 175.3(3) . . . . ?
C13 C14 C15 N3 179.0(3) . . . . ?
C13 C14 C15 C16 -2.3(5) . . . . ?
C9 C10 C16 C11 -177.0(5) . . . . ?
C9 C10 C16 C15 2.8(7) . . . . ?
C12 C11 C16 C10 179.2(5) . . . . ?
C12 C11 C16 C15 -0.6(7) . . . . ?
N3 C15 C16 C10 0.2(6) . . . . ?
C14 C15 C16 C10 -178.5(4) . . . . ?
N3 C15 C16 C11 -180.0(4) . . . . ?
C14 C15 C16 C11 1.4(6) . . . . ?
C7 N1 C17 C18 -155.3(3) . . . . ?
C1 N1 C17 C18 79.2(3) . . . . ?
Cu1 N1 C17 C18 -41.3(3) . . . . ?
C19 O1 C18 C17 -162.7(3) . . . . ?
Cu1 O1 C18 C17 -46.2(3) . . . . ?
N1 C17 C18 O1 61.7(4) . . . . ?
C18 O1 C19 C20 154.0(3) . . . . ?
Cu1 O1 C19 C20 38.6(3) . . . . ?
C27 N4 C20 C21 2.3(5) . . . . ?
Cu1 N4 C20 C21 -172.7(3) . . . . ?
C27 N4 C20 C19 -176.8(3) . . . . ?
Cu1 N4 C20 C19 8.1(4) . . . . ?
O1 C19 C20 N4 -33.5(4) . . . . ?
O1 C19 C20 C21 147.3(3) . . . . ?
N4 C20 C21 C22 0.5(5) . . . . ?
C19 C20 C21 C22 179.6(3) . . . . ?
C20 C21 C22 C28 -1.7(6) . . . . ?
C28 C23 C24 C25 0.7(6) . . . . ?
C23 C24 C25 C26 1.0(6) . . . . ?
C24 C25 C26 C27 -1.4(5) . . . . ?
C20 N4 C27 C26 177.6(3) . . . . ?
Cu1 N4 C27 C26 -7.8(4) . . . . ?
C20 N4 C27 C28 -4.0(4) . . . . ?
Cu1 N4 C27 C28 170.6(2) . . . . ?
C25 C26 C27 N4 178.3(3) . . . . ?
C25 C26 C27 C28 0.0(5) . . . . ?
C21 C22 C28 C27 0.0(5) . . . . ?
C21 C22 C28 C23 179.5(4) . . . . ?
N4 C27 C28 C22 2.8(5) . . . . ?
C26 C27 C28 C22 -178.8(3) . . . . ?
N4 C27 C28 C23 -176.6(3) . . . . ?
C26 C27 C28 C23 1.7(5) . . . . ?
C24 C23 C28 C22 178.5(4) . . . . ?
C24 C23 C28 C27 -2.1(6) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_1isoQ2NenOCH21isoQ-Cu(ClO4)2-220120
_database_code_depnum_ccdc_archive 'CCDC 2291219'
loop_
_audit_author_name
_audit_author_address
'Yuji Mikata'
;Nara Womens University
Japan
;
_audit_update_record             
;
2023-08-28 deposited with the CCDC.	2023-10-25 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C34 H31 Cl2 Cu N5 O9'
_chemical_formula_moiety         'C34 H31 Cl2 Cu N5 O9'
_chemical_formula_weight         788.10
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.4717(13)
_cell_length_b                   13.2852(15)
_cell_length_c                   22.475(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 103.2305(10)
_cell_angle_gamma                90.0000
_cell_volume                     3334.4(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9481
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      30.50
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1620.00
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_T_max  0.916

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      153
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            33274
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.383
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7630
_reflns_number_gt                6812
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1697
_refine_ls_wR_factor_gt          0.1629
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7630
_refine_ls_number_parameters     461
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1070P)²+2.8802P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         2.22
_refine_diff_density_min         -1.14
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.70382(2) 0.86918(2) 0.30159(2) 0.02215(12) Uani 1 1 d . . . . .
Cl1 Cl 0.77328(6) 0.62617(5) 0.24177(4) 0.03555(18) Uani 1 1 d . . . . .
Cl2 Cl 0.68598(6) 0.35266(6) 0.43241(3) 0.03643(18) Uani 1 1 d . . . . .
O1 O 0.69260(15) 1.02591(13) 0.33674(8) 0.0260(4) Uani 1 1 d . . . . .
O2 O 0.6760(3) 0.6829(2) 0.2499(2) 0.0857(12) Uani 1 1 d . . . . .
O3 O 0.7448(2) 0.52485(17) 0.22620(14) 0.0536(6) Uani 1 1 d . . . . .
O4 O 0.8735(5) 0.6371(4) 0.2855(3) 0.171(3) Uani 1 1 d . . . . .
O5 O 0.8143(6) 0.6715(3) 0.1929(3) 0.149(3) Uani 1 1 d . . . . .
O6 O 0.5903(2) 0.3686(2) 0.46216(11) 0.0543(7) Uani 1 1 d . . . . .
O7 O 0.7972(2) 0.3503(2) 0.47654(11) 0.0559(7) Uani 1 1 d . . . . .
O8 O 0.6883(3) 0.4360(2) 0.39231(11) 0.0570(7) Uani 1 1 d . . . . .
O9 O 0.6633(3) 0.2624(2) 0.39650(12) 0.0665(8) Uani 1 1 d . . . . .
N1 N 0.56809(17) 0.91546(15) 0.23317(9) 0.0209(4) Uani 1 1 d . . . . .
N2 N 0.57361(18) 0.80676(15) 0.33491(9) 0.0228(4) Uani 1 1 d . . . . .
N3 N 0.79984(18) 0.89701(17) 0.24025(10) 0.0254(4) Uani 1 1 d . . . . .
N4 N 0.82528(19) 0.87095(15) 0.38144(10) 0.0258(4) Uani 1 1 d . . . . .
N5 N 0.5756(3) 0.4583(3) 0.07761(17) 0.0584(8) Uani 1 1 d . . . . .
C1 C 0.4534(2) 0.86799(18) 0.23850(11) 0.0232(5) Uani 1 1 d . . . . .
H1A H 0.426235 0.821063 0.203880 0.028 Uiso 1 1 calc R U . . .
H1B H 0.391603 0.920848 0.235855 0.028 Uiso 1 1 calc R U . . .
C2 C 0.4658(2) 0.81139(17) 0.29765(10) 0.0223(4) Uani 1 1 d . . . . .
C3 C 0.5882(2) 0.7537(2) 0.38868(11) 0.0298(5) Uani 1 1 d . . . . .
H3 H 0.666154 0.748808 0.414511 0.036 Uiso 1 1 calc R U . . .
C4 C 0.4958(3) 0.7080(2) 0.40625(12) 0.0322(6) Uani 1 1 d . . . . .
H4 H 0.509164 0.673418 0.444208 0.039 Uiso 1 1 calc R U . . .
C5 C 0.2786(3) 0.6651(2) 0.38288(13) 0.0321(5) Uani 1 1 d . . . . .
H5 H 0.286932 0.632093 0.421118 0.038 Uiso 1 1 calc R U . . .
C6 C 0.1701(3) 0.6672(2) 0.34270(14) 0.0335(6) Uani 1 1 d . . . . .
H6 H 0.103328 0.635648 0.353273 0.040 Uiso 1 1 calc R U . . .
C7 C 0.1552(2) 0.7158(2) 0.28528(13) 0.0327(6) Uani 1 1 d . . . . .
H7 H 0.079310 0.715144 0.257275 0.039 Uiso 1 1 calc R U . . .
C8 C 0.2501(2) 0.7637(2) 0.27021(12) 0.0286(5) Uani 1 1 d . . . . .
H8 H 0.239471 0.797377 0.232054 0.034 Uiso 1 1 calc R U . . .
C9 C 0.3640(2) 0.76334(18) 0.31116(11) 0.0234(5) Uani 1 1 d . . . . .
C10 C 0.3795(2) 0.71204(18) 0.36795(11) 0.0262(5) Uani 1 1 d . . . . .
C11 C 0.6019(2) 0.8891(2) 0.17520(11) 0.0245(5) Uani 1 1 d . . . . .
H11A H 0.560748 0.934702 0.142202 0.029 Uiso 1 1 calc R U . . .
H11B H 0.576505 0.819238 0.163374 0.029 Uiso 1 1 calc R U . . .
C12 C 0.7354(2) 0.89836(18) 0.18335(11) 0.0233(5) Uani 1 1 d . . . . .
C13 C 0.9216(2) 0.9070(2) 0.25122(13) 0.0296(5) Uani 1 1 d . . . . .
H13 H 0.966803 0.906773 0.292313 0.035 Uiso 1 1 calc R U . . .
C14 C 0.9803(2) 0.9173(2) 0.20542(14) 0.0331(6) Uani 1 1 d . . . . .
H14 H 1.064809 0.925519 0.214759 0.040 Uiso 1 1 calc R U . . .
C15 C 0.9706(3) 0.9249(2) 0.09388(15) 0.0380(6) Uani 1 1 d . . . . .
H15 H 1.054976 0.932766 0.100984 0.046 Uiso 1 1 calc R U . . .
C16 C 0.9030(3) 0.9227(2) 0.03545(15) 0.0402(7) Uani 1 1 d . . . . .
H16 H 0.941076 0.927571 0.002203 0.048 Uiso 1 1 calc R U . . .
C17 C 0.7772(3) 0.9131(2) 0.02372(13) 0.0358(6) Uani 1 1 d . . . . .
H17 H 0.731371 0.912675 -0.017257 0.043 Uiso 1 1 calc R U . . .
C18 C 0.7206(3) 0.9045(2) 0.07101(12) 0.0301(5) Uani 1 1 d . . . . .
H18 H 0.635944 0.897675 0.062783 0.036 Uiso 1 1 calc R U . . .
C19 C 0.7886(2) 0.90591(18) 0.13221(12) 0.0262(5) Uani 1 1 d . . . . .
C20 C 0.9156(2) 0.91562(18) 0.14419(13) 0.0294(5) Uani 1 1 d . . . . .
C21 C 0.5637(2) 1.02802(18) 0.23943(11) 0.0247(5) Uani 1 1 d . . . . .
H21A H 0.486916 1.053501 0.214358 0.030 Uiso 1 1 calc R U . . .
H21B H 0.629485 1.058702 0.223846 0.030 Uiso 1 1 calc R U . . .
C22 C 0.5752(2) 1.05897(19) 0.30532(11) 0.0264(5) Uani 1 1 d . . . . .
H22A H 0.567638 1.132875 0.308652 0.032 Uiso 1 1 calc R U . . .
H22B H 0.512714 1.026204 0.322535 0.032 Uiso 1 1 calc R U . . .
C23 C 0.7131(2) 1.0178(2) 0.40146(11) 0.0290(5) Uani 1 1 d . . . . .
H23A H 0.637671 0.999984 0.413278 0.035 Uiso 1 1 calc R U . . .
H23B H 0.741847 1.082915 0.420768 0.035 Uiso 1 1 calc R U . . .
C24 C 0.8065(2) 0.93654(19) 0.42274(11) 0.0248(5) Uani 1 1 d . . . . .
C25 C 0.9100(2) 0.7964(2) 0.39866(13) 0.0308(5) Uani 1 1 d . . . . .
H25 H 0.923951 0.750467 0.368624 0.037 Uiso 1 1 calc R U . . .
C26 C 0.9741(2) 0.7864(2) 0.45726(13) 0.0349(6) Uani 1 1 d . . . . .
H26 H 1.033739 0.735715 0.467424 0.042 Uiso 1 1 calc R U . . .
C27 C 1.0102(3) 0.8412(3) 0.56561(13) 0.0385(6) Uani 1 1 d . . . . .
H27 H 1.068823 0.790133 0.577774 0.046 Uiso 1 1 calc R U . . .
C28 C 0.9824(3) 0.9040(3) 0.60840(13) 0.0417(7) Uani 1 1 d . . . . .
H28 H 1.021116 0.895801 0.650242 0.050 Uiso 1 1 calc R U . . .
C29 C 0.8964(3) 0.9811(3) 0.59098(13) 0.0396(7) Uani 1 1 d . . . . .
H29 H 0.876856 1.023437 0.621335 0.048 Uiso 1 1 calc R U . . .
C30 C 0.8410(2) 0.9954(2) 0.53068(12) 0.0329(6) Uani 1 1 d . . . . .
H30 H 0.785720 1.049089 0.519209 0.039 Uiso 1 1 calc R U . . .
C31 C 0.8667(2) 0.9296(2) 0.48538(12) 0.0281(5) Uani 1 1 d . . . . .
C32 C 0.9518(2) 0.8518(2) 0.50292(13) 0.0319(6) Uani 1 1 d . . . . .
C33 C 0.5884(3) 0.5416(3) 0.06957(16) 0.0434(7) Uani 1 1 d . . . . .
C34 C 0.6022(4) 0.6482(3) 0.0598(2) 0.0633(11) Uani 1 1 d . . . . .
H34A H 0.542981 0.685830 0.076142 0.076 Uiso 1 1 calc R U . . .
H34B H 0.590025 0.661493 0.015935 0.076 Uiso 1 1 calc R U . . .
H34C H 0.682986 0.669455 0.080781 0.076 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N3 1.986(2) . ?
Cu1 N2 1.998(2) . ?
Cu1 N4 2.005(2) . ?
Cu1 N1 2.0177(19) . ?
Cu1 O1 2.2411(18) . ?
Cl1 O4 1.339(4) . ?
Cl1 O2 1.393(3) . ?
Cl1 O3 1.410(2) . ?
Cl1 O5 1.425(4) . ?
Cl2 O7 1.426(2) . ?
Cl2 O6 1.426(3) . ?
Cl2 O8 1.432(3) . ?
Cl2 O9 1.436(3) . ?
O1 C23 1.423(3) . ?
O1 C22 1.439(3) . ?
N1 C11 1.484(3) . ?
N1 C1 1.488(3) . ?
N1 C21 1.504(3) . ?
N2 C2 1.327(3) . ?
N2 C3 1.376(3) . ?
N3 C12 1.323(3) . ?
N3 C13 1.369(3) . ?
N4 C24 1.326(3) . ?
N4 C25 1.380(3) . ?
N5 C33 1.136(5) . ?
C1 C2 1.506(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C9 1.423(3) . ?
C3 C4 1.357(4) . ?
C3 H3 0.9500 . ?
C4 C10 1.414(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.360(4) . ?
C5 C10 1.421(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.418(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.369(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.415(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.422(3) . ?
C11 C12 1.506(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C19 1.423(3) . ?
C13 C14 1.359(4) . ?
C13 H13 0.9500 . ?
C14 C20 1.406(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.364(5) . ?
C15 C20 1.421(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.413(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.371(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.418(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.425(3) . ?
C21 C22 1.513(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.520(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C31 1.422(3) . ?
C25 C26 1.360(4) . ?
C25 H25 0.9500 . ?
C26 C32 1.412(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.365(5) . ?
C27 C32 1.422(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.413(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.372(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.423(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.414(4) . ?
C33 C34 1.448(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

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
N3 Cu1 N2 156.68(9) . . ?
N3 Cu1 N4 103.71(9) . . ?
N2 Cu1 N4 95.47(9) . . ?
N3 Cu1 N1 82.42(8) . . ?
N2 Cu1 N1 84.23(8) . . ?
N4 Cu1 N1 159.36(8) . . ?
N3 Cu1 O1 99.06(8) . . ?
N2 Cu1 O1 98.35(8) . . ?
N4 Cu1 O1 75.98(7) . . ?
N1 Cu1 O1 83.63(7) . . ?
O4 Cl1 O2 115.1(3) . . ?
O4 Cl1 O3 113.4(2) . . ?
O2 Cl1 O3 113.73(16) . . ?
O4 Cl1 O5 98.1(5) . . ?
O2 Cl1 O5 106.8(3) . . ?
O3 Cl1 O5 108.1(2) . . ?
O7 Cl2 O6 109.83(15) . . ?
O7 Cl2 O8 108.20(17) . . ?
O6 Cl2 O8 107.92(18) . . ?
O7 Cl2 O9 113.00(18) . . ?
O6 Cl2 O9 109.2(2) . . ?
O8 Cl2 O9 108.61(16) . . ?
C23 O1 C22 116.22(19) . . ?
C23 O1 Cu1 106.30(14) . . ?
C22 O1 Cu1 103.50(14) . . ?
C11 N1 C1 112.56(18) . . ?
C11 N1 C21 109.79(18) . . ?
C1 N1 C21 111.37(18) . . ?
C11 N1 Cu1 106.63(14) . . ?
C1 N1 Cu1 110.59(14) . . ?
C21 N1 Cu1 105.56(14) . . ?
C2 N2 C3 119.1(2) . . ?
C2 N2 Cu1 114.41(16) . . ?
C3 N2 Cu1 126.20(17) . . ?
C12 N3 C13 119.6(2) . . ?
C12 N3 Cu1 113.43(16) . . ?
C13 N3 Cu1 126.76(18) . . ?
C24 N4 C25 119.5(2) . . ?
C24 N4 Cu1 116.32(16) . . ?
C25 N4 Cu1 122.91(18) . . ?
N1 C1 C2 112.12(19) . . ?
N1 C1 H1A 109.2 . . ?
C2 C1 H1A 109.2 . . ?
N1 C1 H1B 109.2 . . ?
C2 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
N2 C2 C9 122.4(2) . . ?
N2 C2 C1 117.8(2) . . ?
C9 C2 C1 119.8(2) . . ?
C4 C3 N2 122.6(2) . . ?
C4 C3 H3 118.7 . . ?
N2 C3 H3 118.7 . . ?
C3 C4 C10 119.8(2) . . ?
C3 C4 H4 120.1 . . ?
C10 C4 H4 120.1 . . ?
C6 C5 C10 120.3(2) . . ?
C6 C5 H5 119.8 . . ?
C10 C5 H5 119.8 . . ?
C5 C6 C7 121.0(2) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C8 C7 C6 120.0(3) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 120.4(2) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C10 119.5(2) . . ?
C8 C9 C2 122.7(2) . . ?
C10 C9 C2 117.8(2) . . ?
C4 C10 C5 123.1(2) . . ?
C4 C10 C9 118.1(2) . . ?
C5 C10 C9 118.8(2) . . ?
N1 C11 C12 109.67(19) . . ?
N1 C11 H11A 109.7 . . ?
C12 C11 H11A 109.7 . . ?
N1 C11 H11B 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
N3 C12 C19 122.3(2) . . ?
N3 C12 C11 116.4(2) . . ?
C19 C12 C11 121.3(2) . . ?
C14 C13 N3 122.4(2) . . ?
C14 C13 H13 118.8 . . ?
N3 C13 H13 118.8 . . ?
C13 C14 C20 119.8(2) . . ?
C13 C14 H14 120.1 . . ?
C20 C14 H14 120.1 . . ?
C16 C15 C20 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C20 C15 H15 119.8 . . ?
C15 C16 C17 120.9(3) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 120.5(3) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 119.8(3) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C12 122.7(2) . . ?
C18 C19 C20 119.8(2) . . ?
C12 C19 C20 117.6(2) . . ?
C14 C20 C15 123.1(3) . . ?
C14 C20 C19 118.3(2) . . ?
C15 C20 C19 118.6(3) . . ?
N1 C21 C22 111.38(19) . . ?
N1 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
N1 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
O1 C22 C21 105.06(19) . . ?
O1 C22 H22A 110.7 . . ?
C21 C22 H22A 110.7 . . ?
O1 C22 H22B 110.7 . . ?
C21 C22 H22B 110.7 . . ?
H22A C22 H22B 108.8 . . ?
O1 C23 C24 108.4(2) . . ?
O1 C23 H23A 110.0 . . ?
C24 C23 H23A 110.0 . . ?
O1 C23 H23B 110.0 . . ?
C24 C23 H23B 110.0 . . ?
H23A C23 H23B 108.4 . . ?
N4 C24 C31 122.0(2) . . ?
N4 C24 C23 117.5(2) . . ?
C31 C24 C23 120.4(2) . . ?
C26 C25 N4 122.1(3) . . ?
C26 C25 H25 119.0 . . ?
N4 C25 H25 119.0 . . ?
C25 C26 C32 119.8(3) . . ?
C25 C26 H26 120.1 . . ?
C32 C26 H26 120.1 . . ?
C28 C27 C32 120.3(3) . . ?
C28 C27 H27 119.9 . . ?
C32 C27 H27 119.9 . . ?
C27 C28 C29 120.6(3) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C30 C29 C28 120.7(3) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 119.8(3) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C32 C31 C24 118.1(2) . . ?
C32 C31 C30 119.5(2) . . ?
C24 C31 C30 122.4(2) . . ?
C26 C32 C31 118.4(2) . . ?
C26 C32 C27 122.5(3) . . ?
C31 C32 C27 119.2(3) . . ?
N5 C33 C34 178.7(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

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
C11 N1 C1 C2 127.6(2) . . . . ?
C21 N1 C1 C2 -108.6(2) . . . . ?
Cu1 N1 C1 C2 8.5(2) . . . . ?
C3 N2 C2 C9 0.0(3) . . . . ?
Cu1 N2 C2 C9 174.35(18) . . . . ?
C3 N2 C2 C1 -178.6(2) . . . . ?
Cu1 N2 C2 C1 -4.2(3) . . . . ?
N1 C1 C2 N2 -3.0(3) . . . . ?
N1 C1 C2 C9 178.4(2) . . . . ?
C2 N2 C3 C4 -2.0(4) . . . . ?
Cu1 N2 C3 C4 -175.7(2) . . . . ?
N2 C3 C4 C10 1.5(4) . . . . ?
C10 C5 C6 C7 0.1(4) . . . . ?
C5 C6 C7 C8 -1.6(4) . . . . ?
C6 C7 C8 C9 1.3(4) . . . . ?
C7 C8 C9 C10 0.6(4) . . . . ?
C7 C8 C9 C2 179.6(2) . . . . ?
N2 C2 C9 C8 -176.7(2) . . . . ?
C1 C2 C9 C8 1.8(4) . . . . ?
N2 C2 C9 C10 2.4(3) . . . . ?
C1 C2 C9 C10 -179.1(2) . . . . ?
C3 C4 C10 C5 179.2(3) . . . . ?
C3 C4 C10 C9 0.9(4) . . . . ?
C6 C5 C10 C4 -176.6(3) . . . . ?
C6 C5 C10 C9 1.7(4) . . . . ?
C8 C9 C10 C4 176.3(2) . . . . ?
C2 C9 C10 C4 -2.8(3) . . . . ?
C8 C9 C10 C5 -2.0(4) . . . . ?
C2 C9 C10 C5 178.9(2) . . . . ?
C1 N1 C11 C12 -155.19(19) . . . . ?
C21 N1 C11 C12 80.1(2) . . . . ?
Cu1 N1 C11 C12 -33.8(2) . . . . ?
C13 N3 C12 C19 2.6(4) . . . . ?
Cu1 N3 C12 C19 -172.93(19) . . . . ?
C13 N3 C12 C11 -178.8(2) . . . . ?
Cu1 N3 C12 C11 5.7(3) . . . . ?
N1 C11 C12 N3 19.6(3) . . . . ?
N1 C11 C12 C19 -161.8(2) . . . . ?
C12 N3 C13 C14 -0.8(4) . . . . ?
Cu1 N3 C13 C14 174.1(2) . . . . ?
N3 C13 C14 C20 -1.4(4) . . . . ?
C20 C15 C16 C17 1.3(4) . . . . ?
C15 C16 C17 C18 -0.9(4) . . . . ?
C16 C17 C18 C19 0.4(4) . . . . ?
C17 C18 C19 C12 179.3(3) . . . . ?
C17 C18 C19 C20 -0.4(4) . . . . ?
N3 C12 C19 C18 178.2(2) . . . . ?
C11 C12 C19 C18 -0.4(4) . . . . ?
N3 C12 C19 C20 -2.1(4) . . . . ?
C11 C12 C19 C20 179.3(2) . . . . ?
C13 C14 C20 C15 -179.4(3) . . . . ?
C13 C14 C20 C19 1.7(4) . . . . ?
C16 C15 C20 C14 179.9(3) . . . . ?
C16 C15 C20 C19 -1.2(4) . . . . ?
C18 C19 C20 C14 179.7(2) . . . . ?
C12 C19 C20 C14 -0.1(4) . . . . ?
C18 C19 C20 C15 0.7(4) . . . . ?
C12 C19 C20 C15 -179.0(2) . . . . ?
C11 N1 C21 C22 -159.03(19) . . . . ?
C1 N1 C21 C22 75.6(2) . . . . ?
Cu1 N1 C21 C22 -44.5(2) . . . . ?
C23 O1 C22 C21 -161.5(2) . . . . ?
Cu1 O1 C22 C21 -45.4(2) . . . . ?
N1 C21 C22 O1 63.6(2) . . . . ?
C22 O1 C23 C24 151.2(2) . . . . ?
Cu1 O1 C23 C24 36.7(2) . . . . ?
C25 N4 C24 C31 -3.3(4) . . . . ?
Cu1 N4 C24 C31 164.17(19) . . . . ?
C25 N4 C24 C23 179.5(2) . . . . ?
Cu1 N4 C24 C23 -13.0(3) . . . . ?
O1 C23 C24 N4 -19.0(3) . . . . ?
O1 C23 C24 C31 163.8(2) . . . . ?
C24 N4 C25 C26 1.2(4) . . . . ?
Cu1 N4 C25 C26 -165.4(2) . . . . ?
N4 C25 C26 C32 2.1(4) . . . . ?
C32 C27 C28 C29 -0.8(5) . . . . ?
C27 C28 C29 C30 -1.2(5) . . . . ?
C28 C29 C30 C31 2.5(4) . . . . ?
N4 C24 C31 C32 2.1(4) . . . . ?
C23 C24 C31 C32 179.2(2) . . . . ?
N4 C24 C31 C30 -175.5(2) . . . . ?
C23 C24 C31 C30 1.6(4) . . . . ?
C29 C30 C31 C32 -1.7(4) . . . . ?
C29 C30 C31 C24 175.8(3) . . . . ?
C25 C26 C32 C31 -3.3(4) . . . . ?
C25 C26 C32 C27 175.8(3) . . . . ?
C24 C31 C32 C26 1.3(4) . . . . ?
C30 C31 C32 C26 178.9(3) . . . . ?
C24 C31 C32 C27 -177.9(2) . . . . ?
C30 C31 C32 C27 -0.2(4) . . . . ?
C28 C27 C32 C26 -177.6(3) . . . . ?
C28 C27 C32 C31 1.5(4) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


