# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_a170426e_sq
_database_code_depnum_ccdc_archive 'CCDC 2026611'
loop_
_audit_author_name
_audit_author_address
'En-Cui Yang'
;Tianjin Normal University
China
;
_audit_update_record             
;
2020-09-01 deposited with the CCDC.	2020-11-18 downloaded from the CCDC.
;
_audit_creation_date             2017-04-28
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H12 Cu N6'
_chemical_formula_sum            'C18 H12 Cu N6'
_chemical_formula_weight         375.88
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   25.6309(19)
_cell_length_b                   3.6250(3)
_cell_length_c                   21.0696(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1957.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1924
_cell_measurement_temperature    117.4(5)
_cell_measurement_theta_max      26.5180
_cell_measurement_theta_min      4.1700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.126
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5253
_diffrn_reflns_point_group_measured_fraction_full 0.766
_diffrn_reflns_point_group_measured_fraction_max 0.766
_diffrn_reflns_theta_full        25.005
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_min         3.323
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      117.4(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  82.00   1.00   23.72    --   11.08  77.00 -90.00  100
  2  ω     24.00  52.00   1.00   23.72    --   11.08 -99.00 150.00   28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0240956000
_diffrn_orient_matrix_UB_12      0.0257505000
_diffrn_orient_matrix_UB_13      -0.0159494000
_diffrn_orient_matrix_UB_21      -0.0117955000
_diffrn_orient_matrix_UB_22      0.0542873000
_diffrn_orient_matrix_UB_23      0.0289761000
_diffrn_orient_matrix_UB_31      0.0067675000
_diffrn_orient_matrix_UB_32      0.1862977000
_diffrn_orient_matrix_UB_33      -0.0062248000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.491
_reflns_Friedel_fraction_full    0.521
_reflns_Friedel_fraction_max     0.520
_reflns_number_gt                2471
_reflns_number_total             2656
_reflns_odcompleteness_completeness 99.39
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 
;
 Flack x determined using 761 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2656
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0514P)²+2.1473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1018
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C16) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C18(H18), C5(H5), C10(H10), C16(H16), C4(H4), C11(H11), C13(H13),
 C2(H2), C12(H12), C15(H15), C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.63998(2) 0.10166(19) 0.95948(4) 0.0204(2) Uani 1 1 d . . . . .
C1 C 0.4766(2) 0.0651(15) 0.8489(3) 0.0130(13) Uani 1 1 d . . . . .
C7 C 0.3391(2) -0.0269(15) 0.8194(3) 0.0127(13) Uani 1 1 d . . . . .
N1 N 0.5723(2) 0.0585(14) 0.9111(3) 0.0203(12) Uani 1 1 d . . . . .
C6 C 0.4256(2) 0.0761(16) 0.8168(3) 0.0192(14) Uani 1 1 d . . . . .
N2 N 0.38424(19) -0.0559(13) 0.8497(3) 0.0165(11) Uani 1 1 d . . . . .
C8 C 0.3765(2) 0.2333(16) 0.7329(3) 0.0141(13) Uani 1 1 d . . . . .
N3 N 0.33130(19) 0.1096(13) 0.7608(2) 0.0161(11) Uani 1 1 d . . . . .
C17 C 0.3216(2) 0.5590(16) 0.5778(3) 0.0173(14) Uani 1 1 d . . . . .
H17 H 0.2892 0.5799 0.5584 0.021 Uiso 1 1 calc R . . . .
C18 C 0.3230(2) 0.4235(17) 0.6375(3) 0.0216(15) Uani 1 1 d . . . . .
H18 H 0.2922 0.3556 0.6576 0.026 Uiso 1 1 calc R . . . .
C5 C 0.4817(3) -0.0708(18) 0.9104(3) 0.0237(15) Uani 1 1 d . . . . .
H5 H 0.4528 -0.1648 0.9317 0.028 Uiso 1 1 calc R . . . .
C10 C 0.2433(2) -0.1726(16) 0.8237(3) 0.0195(14) Uani 1 1 d . . . . .
H10 H 0.2395 -0.0961 0.7818 0.023 Uiso 1 1 calc R . . . .
C9 C 0.2924(2) -0.1617(15) 0.8521(3) 0.0161(14) Uani 1 1 d . . . . .
C16 C 0.4110(2) 0.6261(17) 0.5745(3) 0.0162(14) Uani 1 1 d . U . . .
H16 H 0.4410 0.6943 0.5526 0.019 Uiso 1 1 calc R . . . .
N4 N 0.42367(19) 0.2235(13) 0.7586(2) 0.0142(11) Uani 1 1 d . . . . .
C4 C 0.5294(2) -0.0651(17) 0.9392(3) 0.0183(15) Uani 1 1 d . . . . .
H4 H 0.5320 -0.1521 0.9807 0.022 Uiso 1 1 calc R . . . .
C11 C 0.2008(2) -0.2940(16) 0.8566(3) 0.0180(14) Uani 1 1 d . . . . .
H11 H 0.1686 -0.2981 0.8363 0.022 Uiso 1 1 calc R . . . .
C13 C 0.2946(3) -0.2811(16) 0.9153(3) 0.0205(14) Uani 1 1 d . . . . .
H13 H 0.3262 -0.2758 0.9370 0.025 Uiso 1 1 calc R . . . .
C2 C 0.5216(2) 0.1907(17) 0.8190(3) 0.0199(14) Uani 1 1 d . . . . .
H2 H 0.5202 0.2761 0.7774 0.024 Uiso 1 1 calc R . . . .
C12 C 0.2506(2) -0.4054(16) 0.9453(3) 0.0182(16) Uani 1 1 d . . . . .
H12 H 0.2536 -0.4911 0.9867 0.022 Uiso 1 1 calc R . . . .
C15 C 0.4165(2) 0.4914(15) 0.6350(3) 0.0139(13) Uani 1 1 d . . . . .
H15 H 0.4494 0.4701 0.6533 0.017 Uiso 1 1 calc R . . . .
C14 C 0.3709(2) 0.3843(14) 0.6697(3) 0.0119(13) Uani 1 1 d . . . . .
C3 C 0.5683(2) 0.1873(17) 0.8515(3) 0.0201(14) Uani 1 1 d . . . . .
H3 H 0.5981 0.2772 0.8315 0.024 Uiso 1 1 calc R . . . .
N6 N 0.36366(19) 0.6659(13) 0.5443(2) 0.0163(12) Uani 1 1 d . . . . .
N5 N 0.2038(2) -0.4090(14) 0.9177(3) 0.0203(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.018(5) . ?
Cu1 N6 1.979(5) 2_665 ?
Cu1 N5 1.985(5) 4_545 ?
C1 C6 1.473(8) . ?
C1 C5 1.392(9) . ?
C1 C2 1.392(8) . ?
C7 N2 1.326(8) . ?
C7 N3 1.345(8) . ?
C7 C9 1.465(8) . ?
N1 C4 1.327(8) . ?
N1 C3 1.344(8) . ?
C6 N2 1.354(8) . ?
C6 N4 1.339(8) . ?
C8 N3 1.374(8) . ?
C8 N4 1.326(7) . ?
C8 C14 1.446(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.353(9) . ?
C17 N6 1.344(8) . ?
C18 H18 0.9300 . ?
C18 C14 1.408(9) . ?
C5 H5 0.9300 . ?
C5 C4 1.366(9) . ?
C10 H10 0.9300 . ?
C10 C9 1.392(9) . ?
C10 C11 1.364(9) . ?
C9 C13 1.402(9) . ?
C16 H16 0.9300 . ?
C16 C15 1.373(9) . ?
C16 N6 1.377(8) . ?
C4 H4 0.9300 . ?
C11 H11 0.9300 . ?
C11 N5 1.356(8) . ?
C13 H13 0.9300 . ?
C13 C12 1.367(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.381(9) . ?
C12 H12 0.9300 . ?
C12 N5 1.334(8) . ?
C15 H15 0.9300 . ?
C15 C14 1.432(8) . ?
C3 H3 0.9300 . ?
N6 Cu1 1.979(5) 2_664 ?
N5 Cu1 1.985(5) 4_445 ?

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
N6 Cu1 N1 116.7(2) 2_665 . ?
N6 Cu1 N5 126.1(2) 2_665 4_545 ?
N5 Cu1 N1 117.2(2) 4_545 . ?
C5 C1 C6 121.4(5) . . ?
C5 C1 C2 117.4(6) . . ?
C2 C1 C6 121.2(6) . . ?
N2 C7 N3 126.9(5) . . ?
N2 C7 C9 117.5(5) . . ?
N3 C7 C9 115.6(5) . . ?
C4 N1 Cu1 120.8(4) . . ?
C4 N1 C3 118.2(5) . . ?
C3 N1 Cu1 120.7(4) . . ?
N2 C6 C1 116.7(5) . . ?
N4 C6 C1 117.6(5) . . ?
N4 C6 N2 125.6(6) . . ?
C7 N2 C6 114.1(5) . . ?
N3 C8 C14 115.7(5) . . ?
N4 C8 N3 125.8(6) . . ?
N4 C8 C14 118.5(5) . . ?
C7 N3 C8 112.9(5) . . ?
C18 C17 H17 117.6 . . ?
N6 C17 H17 117.6 . . ?
N6 C17 C18 124.8(6) . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C14 120.6(6) . . ?
C14 C18 H18 119.7 . . ?
C1 C5 H5 120.2 . . ?
C4 C5 C1 119.5(6) . . ?
C4 C5 H5 120.2 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C11 C10 C9 120.8(6) . . ?
C10 C9 C7 123.1(6) . . ?
C10 C9 C13 115.8(6) . . ?
C13 C9 C7 121.1(6) . . ?
C15 C16 H16 118.1 . . ?
C15 C16 N6 123.7(6) . . ?
N6 C16 H16 118.1 . . ?
C8 N4 C6 114.7(5) . . ?
N1 C4 C5 123.2(6) . . ?
N1 C4 H4 118.4 . . ?
C5 C4 H4 118.4 . . ?
C10 C11 H11 118.8 . . ?
N5 C11 C10 122.4(6) . . ?
N5 C11 H11 118.8 . . ?
C9 C13 H13 119.8 . . ?
C12 C13 C9 120.5(6) . . ?
C12 C13 H13 119.8 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(6) . . ?
C3 C2 H2 120.3 . . ?
C13 C12 H12 118.6 . . ?
N5 C12 C13 122.9(6) . . ?
N5 C12 H12 118.6 . . ?
C16 C15 H15 120.4 . . ?
C16 C15 C14 119.2(5) . . ?
C14 C15 H15 120.4 . . ?
C18 C14 C8 124.6(6) . . ?
C18 C14 C15 115.9(6) . . ?
C15 C14 C8 119.4(5) . . ?
N1 C3 C2 122.2(6) . . ?
N1 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C17 N6 Cu1 123.9(4) . 2_664 ?
C17 N6 C16 115.8(5) . . ?
C16 N6 Cu1 120.2(4) . 2_664 ?
C11 N5 Cu1 118.9(4) . 4_445 ?
C12 N5 Cu1 123.5(4) . 4_445 ?
C12 N5 C11 117.5(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
Cu1 N1 C4 C5 174.3(5) . . . . ?
Cu1 N1 C3 C2 -174.4(5) . . . . ?
C1 C6 N2 C7 177.7(5) . . . . ?
C1 C6 N4 C8 -178.4(5) . . . . ?
C1 C5 C4 N1 -1.4(10) . . . . ?
C1 C2 C3 N1 1.5(9) . . . . ?
C7 C9 C13 C12 179.8(5) . . . . ?
C6 C1 C5 C4 -177.9(5) . . . . ?
C6 C1 C2 C3 177.8(5) . . . . ?
N2 C7 N3 C8 -1.4(8) . . . . ?
N2 C7 C9 C10 -175.0(5) . . . . ?
N2 C7 C9 C13 6.4(8) . . . . ?
N2 C6 N4 C8 -0.4(8) . . . . ?
N3 C7 N2 C6 1.4(8) . . . . ?
N3 C7 C9 C10 4.0(8) . . . . ?
N3 C7 C9 C13 -174.5(5) . . . . ?
N3 C8 N4 C6 0.4(8) . . . . ?
N3 C8 C14 C18 2.6(8) . . . . ?
N3 C8 C14 C15 -174.9(5) . . . . ?
C17 C18 C14 C8 -178.3(6) . . . . ?
C17 C18 C14 C15 -0.7(8) . . . . ?
C18 C17 N6 Cu1 -175.2(5) . . . 2_664 ?
C18 C17 N6 C16 0.8(9) . . . . ?
C5 C1 C6 N2 -0.7(8) . . . . ?
C5 C1 C6 N4 177.6(5) . . . . ?
C5 C1 C2 C3 -2.2(9) . . . . ?
C10 C9 C13 C12 1.2(9) . . . . ?
C10 C11 N5 Cu1 -177.2(5) . . . 4_445 ?
C10 C11 N5 C12 -1.0(9) . . . . ?
C9 C7 N2 C6 -179.7(5) . . . . ?
C9 C7 N3 C8 179.6(5) . . . . ?
C9 C10 C11 N5 0.0(9) . . . . ?
C9 C13 C12 N5 -2.3(9) . . . . ?
C16 C15 C14 C8 178.4(5) . . . . ?
C16 C15 C14 C18 0.7(8) . . . . ?
N4 C6 N2 C7 -0.4(8) . . . . ?
N4 C8 N3 C7 0.4(8) . . . . ?
N4 C8 C14 C18 -177.7(5) . . . . ?
N4 C8 C14 C15 4.8(8) . . . . ?
C4 N1 C3 C2 -0.7(9) . . . . ?
C11 C10 C9 C7 -178.7(5) . . . . ?
C11 C10 C9 C13 -0.1(9) . . . . ?
C13 C12 N5 Cu1 178.1(5) . . . 4_445 ?
C13 C12 N5 C11 2.1(9) . . . . ?
C2 C1 C6 N2 179.3(5) . . . . ?
C2 C1 C6 N4 -2.4(8) . . . . ?
C2 C1 C5 C4 2.1(9) . . . . ?
C15 C16 N6 Cu1 175.3(4) . . . 2_664 ?
C15 C16 N6 C17 -0.8(9) . . . . ?
C14 C8 N3 C7 -179.9(5) . . . . ?
C14 C8 N4 C6 -179.3(5) . . . . ?
C3 N1 C4 C5 0.6(9) . . . . ?
N6 C17 C18 C14 0.0(9) . . . . ?
N6 C16 C15 C14 0.0(9) . . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
2 0 0 1.589
4 0 0 3.179
2 0 1 1.860
0 0 2 1.933
2 0 2 2.503
2 0 3 3.308

_platon_squeeze_details          
;
TITL A170426e  P n a 21     R = 0.10
CELL   25.6309    3.6250   21.0696     90.00     90.00     90.00
SPGR Pna21
# Solvent Accessible Volume =     607.2
# Electrons Found in S.A.V. =     197.4
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.061 0.102 0.578 !       5.22 eA-3
C102 0.360 0.515 0.233 !       4.24 eA-3
C103 0.310 0.079 0.065 !       3.79 eA-3
C104 0.447 0.575 0.153 !       3.51 eA-3
C105 0.533 0.569 0.549 !       2.97 eA-3
C106 0.798 0.504 0.189 !       2.60 eA-3
C107 0.467 0.998 0.080 !       2.39 eA-3
C108 0.468 0.651 0.063 !       2.03 eA-3
C109 0.112 0.242 0.530 !       2.01 eA-3
C110 0.615 0.424 0.560 !       1.86 eA-3
C111 0.541 0.711 0.684 !       1.63 eA-3
C112 0.103 0.995 0.520 !       1.53 eA-3
C113 0.705 0.495 0.597 !       1.31 eA-3
C114 0.819 0.677 0.096 !       1.24 eA-3
C115 0.202 0.206 0.614 !       1.07 eA-3
C116 0.845 0.439 0.178 !       0.91 eA-3
C117 0.384 0.254 0.016 !       0.90 eA-3
C118 0.290 0.653 0.158 !       0.89 eA-3
Q119 0.337 0.385 0.269 !       0.82 eA-3
C120 0.173 0.114 0.695 !       0.75 eA-3
C121 0.876 0.374 0.125 !       0.68 eA-3
C122 0.633 0.111 0.623 !       0.64 eA-3
C123 0.289 0.318 0.186 !       0.61 eA-3
C124 0.408 0.818 0.123 !       0.59 eA-3
C125 0.126 0.451 0.751 !       0.58 eA-3
C126 0.258 0.902 0.222 !       0.54 eA-3
Q127 0.695 0.881 0.752 !       0.51 eA-3
C128 0.422 0.085 0.093 !       0.51 eA-3
C129 0.383 1.005 0.985 !       0.51 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.882 -0.067 0.122 148 50 ' '
2 0.382 -0.063 0.122 148 50 ' '
3 0.118 -0.124 0.622 148 50 ' '
4 0.618 -0.108 0.622 148 50 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.157
_oxdiff_exptl_absorpt_empirical_full_min 0.885
####################################################################### 
# 
# 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_n180524c
_database_code_depnum_ccdc_archive 'CCDC 2026612'
loop_
_audit_author_name
_audit_author_address
'En-Cui Yang'
;Tianjin Normal University
China
;
_audit_update_record             
;
2020-10-21 deposited with the CCDC.	2020-11-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H16 Cl Cu N6 O6'
_chemical_formula_weight         511.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

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

_cell_length_a                   25.868(6)
_cell_length_b                   3.7560(10)
_cell_length_c                   20.661(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2007.4(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1724
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      28.10

_exptl_crystal_description       BOLCK
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   0.767
_exptl_transmission_factor_max   0.803
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.273
_shelx_estimated_absorpt_T_min   0.767
_shelx_estimated_absorpt_T_max   0.803
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11807
_diffrn_reflns_av_unetI/netI     0.0996
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.574
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_point_group_measured_fraction_full 0.850
_reflns_number_total             3490
_reflns_number_gt                2286
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.627
_reflns_Friedel_fraction_max     0.664
_reflns_Friedel_fraction_full    0.691

_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_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)+(0.0512P)²] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 638 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.45(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3490
_refine_ls_number_parameters     226
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.1423
_refine_ls_wR_factor_gt          0.1333
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000





loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.118 -0.082 -0.033 155.4 65.5
2 0.618 -0.073 -0.033 155.4 65.4
3 0.382 -0.103 0.467 155.4 65.5
4 0.882 -0.104 0.467 155.4 65.4
_platon_squeeze_details          
; 
The unit cell contains 4 ClO4- ions and 8 water molecules 
 which have been treated as a diffuse contribution to the overall 
scattering without secific atom positions by SQUEEZE/PLATON. 
;





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 0.64119(3) 0.0347(3) 0.12715(8) 0.0561(4) Uani 1 1 d . . . . .
N1 N 0.5741(3) 0.0044(18) 0.1790(3) 0.0518(17) Uani 1 1 d . . . . .
N2 N 0.33355(19) 0.1629(16) 0.3247(3) 0.0344(13) Uani 1 1 d . . . . .
N3 N 0.4254(2) 0.2371(17) 0.3281(3) 0.0369(13) Uani 1 1 d . . . . .
N4 N 0.3868(2) -0.0352(16) 0.2378(3) 0.0409(14) Uani 1 1 d . . . . .
N5 N 0.2048(2) -0.3423(17) 0.1691(3) 0.0460(16) Uani 1 1 d . . . . .
N6 N 0.3643(2) 0.7272(18) 0.5423(3) 0.0436(15) Uani 1 1 d . . . . .
C1 C 0.4782(3) 0.0533(19) 0.2395(4) 0.0393(18) Uani 1 1 d . . . . .
C2 C 0.4832(3) -0.096(2) 0.1779(4) 0.0424(18) Uani 1 1 d . . . . .
H2 H 0.4543 -0.1833 0.1564 0.051 Uiso 1 1 calc R U . . .
C3 C 0.5309(3) -0.114(2) 0.1493(3) 0.0427(19) Uani 1 1 d . . . . .
H3 H 0.5337 -0.2117 0.1081 0.051 Uiso 1 1 calc R U . . .
C4 C 0.5694(3) 0.136(2) 0.2375(4) 0.051(2) Uani 1 1 d . . . . .
H4 H 0.5990 0.2204 0.2579 0.062 Uiso 1 1 calc R U . . .
C5 C 0.5244(3) 0.155(2) 0.2698(4) 0.0451(19) Uani 1 1 d . . . . .
H5 H 0.5238 0.2369 0.3124 0.054 Uiso 1 1 calc R U . . .
C6 C 0.4271(3) 0.0897(19) 0.2711(3) 0.0380(17) Uani 1 1 d . . . . .
C7 C 0.3779(3) 0.2740(18) 0.3539(3) 0.0362(17) Uani 1 1 d . . . . .
C8 C 0.3406(3) 0.0160(18) 0.2672(4) 0.0356(16) Uani 1 1 d . . . . .
C9 C 0.3734(3) 0.432(2) 0.4171(3) 0.0387(18) Uani 1 1 d . . . . .
C10 C 0.3241(3) 0.481(2) 0.4470(4) 0.0476(19) Uani 1 1 d . . . . .
H10 H 0.2938 0.4108 0.4265 0.057 Uiso 1 1 calc R U . . .
C11 C 0.3236(3) 0.635(2) 0.5072(4) 0.045(2) Uani 1 1 d . . . . .
H11 H 0.2913 0.6783 0.5253 0.054 Uiso 1 1 calc R U . . .
C12 C 0.4106(3) 0.680(2) 0.5129(3) 0.0392(18) Uani 1 1 d . . . . .
H12 H 0.4402 0.7526 0.5348 0.047 Uiso 1 1 calc R U . . .
C13 C 0.4163(3) 0.530(2) 0.4527(4) 0.0430(18) Uani 1 1 d . . . . .
H13 H 0.4492 0.4948 0.4358 0.052 Uiso 1 1 calc R U . . .
C14 C 0.2938(3) -0.1178(19) 0.2322(4) 0.0388(17) Uani 1 1 d . . . . .
C15 C 0.2956(3) -0.233(2) 0.1699(4) 0.052(2) Uani 1 1 d . . . . .
H15 H 0.3269 -0.2374 0.1477 0.062 Uiso 1 1 calc R U . . .
C16 C 0.2504(3) -0.343(2) 0.1393(4) 0.0445(18) Uani 1 1 d . . . . .
H16 H 0.2521 -0.4200 0.0965 0.053 Uiso 1 1 calc R U . . .
C17 C 0.2021(3) -0.226(2) 0.2295(4) 0.054(2) Uani 1 1 d . . . . .
H17 H 0.1700 -0.2162 0.2498 0.065 Uiso 1 1 calc R U . . .
C18 C 0.2463(3) -0.117(2) 0.2637(4) 0.050(2) Uani 1 1 d . . . . .
H18 H 0.2438 -0.0448 0.3066 0.060 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 N6 1.973(6) 2_664 ?
Cu1 N5 1.996(6) 4_545 ?
Cu1 N1 2.042(6) . ?
N1 C4 1.313(10) . ?
N1 C3 1.350(10) . ?
N2 C8 1.321(9) . ?
N2 C7 1.362(8) . ?
N3 C6 1.302(9) . ?
N3 C7 1.347(8) . ?
N4 C6 1.335(9) . ?
N4 C8 1.356(9) . ?
N5 C17 1.325(9) . ?
N5 C16 1.329(9) . ?
N5 Cu1 1.995(6) 4_445 ?
N6 C11 1.326(9) . ?
N6 C12 1.354(9) . ?
N6 Cu1 1.973(6) 2_665 ?
C1 C2 1.398(11) . ?
C1 C5 1.403(10) . ?
C1 C6 1.479(10) . ?
C2 C3 1.369(10) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.344(10) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C7 C9 1.439(10) . ?
C8 C14 1.495(9) . ?
C9 C13 1.381(10) . ?
C9 C10 1.428(11) . ?
C10 C11 1.373(11) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.373(10) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.359(10) . ?
C14 C18 1.391(10) . ?
C15 C16 1.393(10) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.406(10) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?

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
N6 Cu1 N5 127.5(3) 2_664 4_545 ?
N6 Cu1 N1 115.4(3) 2_664 . ?
N5 Cu1 N1 117.0(3) 4_545 . ?
C4 N1 C3 117.7(7) . . ?
C4 N1 Cu1 122.8(6) . . ?
C3 N1 Cu1 119.0(5) . . ?
C8 N2 C7 114.3(6) . . ?
C6 N3 C7 115.8(6) . . ?
C6 N4 C8 114.1(6) . . ?
C17 N5 C16 119.0(7) . . ?
C17 N5 Cu1 119.0(5) . 4_445 ?
C16 N5 Cu1 122.0(5) . 4_445 ?
C11 N6 C12 115.1(6) . . ?
C11 N6 Cu1 123.1(5) . 2_665 ?
C12 N6 Cu1 121.5(5) . 2_665 ?
C2 C1 C5 115.9(6) . . ?
C2 C1 C6 121.5(7) . . ?
C5 C1 C6 122.5(7) . . ?
C3 C2 C1 119.8(7) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
N1 C3 C2 122.3(7) . . ?
N1 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
N1 C4 C5 124.0(8) . . ?
N1 C4 H4 118.0 . . ?
C5 C4 H4 118.0 . . ?
C4 C5 C1 120.0(8) . . ?
C4 C5 H5 120.0 . . ?
C1 C5 H5 120.0 . . ?
N3 C6 N4 126.0(7) . . ?
N3 C6 C1 118.0(6) . . ?
N4 C6 C1 116.0(7) . . ?
N3 C7 N2 124.1(6) . . ?
N3 C7 C9 118.4(6) . . ?
N2 C7 C9 117.5(6) . . ?
N2 C8 N4 125.7(6) . . ?
N2 C8 C14 117.6(6) . . ?
N4 C8 C14 116.6(6) . . ?
C13 C9 C10 117.0(7) . . ?
C13 C9 C7 121.9(7) . . ?
C10 C9 C7 121.1(7) . . ?
C11 C10 C9 117.1(7) . . ?
C11 C10 H10 121.5 . . ?
C9 C10 H10 121.5 . . ?
N6 C11 C10 126.7(7) . . ?
N6 C11 H11 116.7 . . ?
C10 C11 H11 116.7 . . ?
N6 C12 C13 123.7(6) . . ?
N6 C12 H12 118.1 . . ?
C13 C12 H12 118.1 . . ?
C12 C13 C9 120.3(7) . . ?
C12 C13 H13 119.8 . . ?
C9 C13 H13 119.8 . . ?
C15 C14 C18 118.2(7) . . ?
C15 C14 C8 122.6(7) . . ?
C18 C14 C8 119.2(7) . . ?
C14 C15 C16 119.8(8) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
N5 C16 C15 122.2(8) . . ?
N5 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
N5 C17 C18 121.8(7) . . ?
N5 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C14 C18 C17 118.9(7) . . ?
C14 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?

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
C5 C1 C2 C3 -4.1(11) . . . . ?
C6 C1 C2 C3 177.8(7) . . . . ?
C4 N1 C3 C2 1.0(12) . . . . ?
Cu1 N1 C3 C2 -170.8(6) . . . . ?
C1 C2 C3 N1 0.8(12) . . . . ?
C3 N1 C4 C5 0.7(13) . . . . ?
Cu1 N1 C4 C5 172.2(7) . . . . ?
N1 C4 C5 C1 -4.3(13) . . . . ?
C2 C1 C5 C4 5.7(11) . . . . ?
C6 C1 C5 C4 -176.2(7) . . . . ?
C7 N3 C6 N4 -2.2(10) . . . . ?
C7 N3 C6 C1 178.0(6) . . . . ?
C8 N4 C6 N3 2.7(10) . . . . ?
C8 N4 C6 C1 -177.5(6) . . . . ?
C2 C1 C6 N3 -178.9(7) . . . . ?
C5 C1 C6 N3 3.1(10) . . . . ?
C2 C1 C6 N4 1.3(10) . . . . ?
C5 C1 C6 N4 -176.7(7) . . . . ?
C6 N3 C7 N2 1.1(10) . . . . ?
C6 N3 C7 C9 179.4(6) . . . . ?
C8 N2 C7 N3 -0.7(9) . . . . ?
C8 N2 C7 C9 -179.1(6) . . . . ?
C7 N2 C8 N4 1.5(10) . . . . ?
C7 N2 C8 C14 179.2(6) . . . . ?
C6 N4 C8 N2 -2.4(10) . . . . ?
C6 N4 C8 C14 179.9(6) . . . . ?
N3 C7 C9 C13 -3.1(10) . . . . ?
N2 C7 C9 C13 175.4(7) . . . . ?
N3 C7 C9 C10 179.6(7) . . . . ?
N2 C7 C9 C10 -1.9(10) . . . . ?
C13 C9 C10 C11 2.8(11) . . . . ?
C7 C9 C10 C11 -179.8(7) . . . . ?
C12 N6 C11 C10 3.8(12) . . . . ?
Cu1 N6 C11 C10 177.5(7) 2_665 . . . ?
C9 C10 C11 N6 -3.7(13) . . . . ?
C11 N6 C12 C13 -3.3(11) . . . . ?
Cu1 N6 C12 C13 -177.0(6) 2_665 . . . ?
N6 C12 C13 C9 2.9(12) . . . . ?
C10 C9 C13 C12 -2.5(11) . . . . ?
C7 C9 C13 C12 -179.8(7) . . . . ?
N2 C8 C14 C15 171.6(7) . . . . ?
N4 C8 C14 C15 -10.5(10) . . . . ?
N2 C8 C14 C18 -6.6(10) . . . . ?
N4 C8 C14 C18 171.4(7) . . . . ?
C18 C14 C15 C16 0.3(11) . . . . ?
C8 C14 C15 C16 -177.9(7) . . . . ?
C17 N5 C16 C15 1.4(12) . . . . ?
Cu1 N5 C16 C15 -175.3(6) 4_445 . . . ?
C14 C15 C16 N5 -0.3(12) . . . . ?
C16 N5 C17 C18 -2.5(13) . . . . ?
Cu1 N5 C17 C18 174.3(7) 4_445 . . . ?
C15 C14 C18 C17 -1.4(11) . . . . ?
C8 C14 C18 C17 176.8(7) . . . . ?
N5 C17 C18 C14 2.6(13) . . . . ?

_refine_diff_density_max         0.496
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.092

_shelxl_version_number           2013-2

