# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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_S
_database_code_depnum_ccdc_archive 'CCDC 1916952'
loop_
_audit_author_name
_audit_author_address
'Xiao-Wei Song'
;Anqing Normal University
China
;
_audit_update_record             
;
2019-10-07 deposited with the CCDC.	2019-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C26H23CuN5,2(ClO4)
_chemical_formula_sum            'C26 H23 Cl2 Cu N5 O8'
_chemical_formula_weight         667.93

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

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

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

_cell_length_a                   12.7945(19)
_cell_length_b                   14.576(2)
_cell_length_c                   15.784(2)
_cell_angle_alpha                90
_cell_angle_beta                 112.699(3)
_cell_angle_gamma                90
_cell_volume                     2715.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5973
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      27.53

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_F_000             1364
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .10
_exptl_absorpt_coefficient_mu    1.062
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min  .8090
_exptl_absorpt_correction_T_max  .8990
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  BrukerAXS
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20485
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.660
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6202
_reflns_number_gt                4473
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Siemens SMART'
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_reduction        'Siemens XPREP'
_computing_structure_solution    
'SHELXL-2016/6 crystallographic software package'
_computing_structure_refinement  
'SHELXL-2016/6 crystallographic software package'
_computing_molecular_graphics    
'SHELXL-2016/6 crystallographic software package'
_computing_publication_material  
'SHELXL-2016/6 crystallographic software package'
_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)+(0.0445P)²+1.0957P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6202
_refine_ls_number_parameters     473
_refine_ls_number_restraints     46
_refine_ls_R_factor_ref          0.0594
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0989
_refine_ls_wR_factor_gt          0.0848
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.79145(2) 0.45689(2) 0.17593(2) 0.03827(10) Uani 1 1 d . . . . .
Cl1 Cl 0.99182(6) 0.16234(4) 0.36074(4) 0.04934(16) Uani 1 1 d D . . . .
N1 N 0.70749(16) 0.33622(14) 0.18612(13) 0.0411(4) Uani 1 1 d . . . . .
N2 N 0.71947(18) 0.52979(14) 0.05686(14) 0.0461(5) Uani 1 1 d . . . . .
N3 N 0.84520(17) 0.37345(14) 0.09472(13) 0.0428(5) Uani 1 1 d . . . . .
N4 N 0.94962(16) 0.44647(13) 0.25407(13) 0.0382(4) Uani 1 1 d . . . . .
N5 N 0.79079(17) 0.53826(13) 0.28161(13) 0.0402(4) Uani 1 1 d . . . . .
C1 C 0.6690(2) 0.31324(19) 0.25119(18) 0.0486(6) Uani 1 1 d . . . . .
H1A H 0.662720 0.358698 0.290303 0.058 Uiso 1 1 calc R U . . .
C2 C 0.6385(2) 0.2250(2) 0.2622(2) 0.0588(7) Uani 1 1 d . . . . .
H2A H 0.612193 0.211107 0.307984 0.071 Uiso 1 1 calc R U . . .
C3 C 0.6475(2) 0.1576(2) 0.2047(2) 0.0610(7) Uani 1 1 d . . . . .
H3A H 0.626890 0.097556 0.210678 0.073 Uiso 1 1 calc R U . . .
C4 C 0.6874(2) 0.18021(18) 0.13821(19) 0.0509(6) Uani 1 1 d . . . . .
H4A H 0.694677 0.135547 0.098764 0.061 Uiso 1 1 calc R U . . .
C5 C 0.7165(2) 0.26982(17) 0.13074(16) 0.0436(5) Uani 1 1 d . . . . .
C6 C 0.7566(2) 0.30201(18) 0.05737(17) 0.0490(6) Uani 1 1 d . . . . .
H6A H 0.787102 0.250443 0.035427 0.059 Uiso 1 1 calc R U . . .
H6B H 0.693197 0.326801 0.005881 0.059 Uiso 1 1 calc R U . . .
C7 C 0.8497(2) 0.4337(2) 0.02004(18) 0.0527(6) Uani 1 1 d . . . . .
H7A H 0.922294 0.464854 0.040959 0.063 Uiso 1 1 calc R U . . .
H7B H 0.843137 0.396426 -0.032652 0.063 Uiso 1 1 calc R U . . .
C8 C 0.7573(2) 0.50303(18) -0.00790(16) 0.0469(6) Uani 1 1 d . . . . .
C9 C 0.7179(3) 0.5444(2) -0.09420(18) 0.0600(7) Uani 1 1 d . . . . .
H9A H 0.742926 0.523880 -0.138925 0.072 Uiso 1 1 calc R U . . .
C10 C 0.6424(3) 0.6150(2) -0.1128(2) 0.0680(8) Uani 1 1 d . . . . .
H10A H 0.615180 0.642668 -0.170324 0.082 Uiso 1 1 calc R U . . .
C11 C 0.6069(3) 0.6450(2) -0.0455(2) 0.0693(8) Uani 1 1 d . . . . .
H11A H 0.556695 0.693922 -0.056446 0.083 Uiso 1 1 calc R U . . .
C12 C 0.6470(2) 0.6013(2) 0.03820(19) 0.0589(7) Uani 1 1 d . . . . .
H12A H 0.623357 0.621800 0.083702 0.071 Uiso 1 1 calc R U . . .
C13 C 0.9591(2) 0.33366(19) 0.15066(18) 0.0502(6) Uani 1 1 d . . . . .
H13A H 1.004323 0.330015 0.113621 0.060 Uiso 1 1 calc R U . . .
H13B H 0.950010 0.272080 0.170100 0.060 Uiso 1 1 calc R U . . .
C14 C 1.0187(2) 0.39306(17) 0.23393(16) 0.0431(5) Uani 1 1 d . . . . .
C15 C 1.1342(2) 0.3922(2) 0.29029(19) 0.0545(7) Uani 1 1 d . . . . .
H15A H 1.184120 0.354368 0.276574 0.065 Uiso 1 1 calc R U . . .
C16 C 1.1726(2) 0.4480(2) 0.3661(2) 0.0563(7) Uani 1 1 d . . . . .
H16A H 1.249171 0.447828 0.403833 0.068 Uiso 1 1 calc R U . . .
C17 C 1.0983(2) 0.50565(18) 0.38800(17) 0.0472(6) Uani 1 1 d . . . . .
C18 C 1.1255(3) 0.5665(2) 0.46590(18) 0.0590(8) Uani 1 1 d . . . . .
H18A H 1.200286 0.572086 0.507152 0.071 Uiso 1 1 calc R U . . .
C19 C 1.0436(3) 0.61554(19) 0.47952(18) 0.0605(8) Uani 1 1 d . . . . .
H19A H 1.063783 0.654271 0.530158 0.073 Uiso 1 1 calc R U . . .
C20 C 0.9276(2) 0.60999(17) 0.41925(17) 0.0498(6) Uani 1 1 d . . . . .
C21 C 0.8989(2) 0.55246(15) 0.34249(15) 0.0407(5) Uani 1 1 d . . . . .
C22 C 0.9856(2) 0.50161(16) 0.32854(15) 0.0399(5) Uani 1 1 d . . . . .
C23 C 0.8372(3) 0.65385(19) 0.4320(2) 0.0657(8) Uani 1 1 d . . . . .
H23A H 0.851192 0.694972 0.480247 0.079 Uiso 1 1 calc R U . . .
C24 C 0.7300(3) 0.6361(2) 0.3742(2) 0.0656(8) Uani 1 1 d . . . . .
H24A H 0.670455 0.663112 0.384972 0.079 Uiso 1 1 calc R U . . .
C25 C 0.7057(2) 0.57769(18) 0.29759(18) 0.0492(6) Uani 1 1 d . . . . .
C26 C 0.5876(3) 0.5562(2) 0.2368(2) 0.0637(8) Uani 1 1 d D . . . .
H26A H 0.585(2) 0.5141(15) 0.1888(14) 0.077(10) Uiso 1 1 d D . . . .
H26B H 0.550(2) 0.6120(12) 0.2077(18) 0.087(11) Uiso 1 1 d D . . . .
H26C H 0.549(2) 0.5310(18) 0.2722(18) 0.092(12) Uiso 1 1 d D . . . .
Cl2A Cl 0.4762(2) 0.3573(2) 0.3981(2) 0.0525(7) Uani 0.642(13) 1 d D . P A 1
O7A O 0.4407(10) 0.2729(5) 0.3512(8) 0.154(5) Uani 0.642(13) 1 d D . P A 1
O8A O 0.5928(4) 0.3725(8) 0.4207(4) 0.117(3) Uani 0.642(13) 1 d D . P A 1
O5A O 0.4155(5) 0.4238(4) 0.3319(4) 0.0893(19) Uani 0.642(13) 1 d D . P A 1
O6A O 0.4483(8) 0.3636(6) 0.4765(5) 0.082(2) Uani 0.642(13) 1 d D . P A 1
Cl2B Cl 0.4798(7) 0.3433(8) 0.4004(6) 0.119(3) Uani 0.358(13) 1 d D . P A 2
O7B O 0.5167(10) 0.2508(7) 0.4191(8) 0.096(3) Uani 0.358(13) 1 d D . P A 2
O8B O 0.5760(14) 0.4000(12) 0.4119(13) 0.155(8) Uani 0.358(13) 1 d D . P A 2
O5B O 0.3952(10) 0.354(2) 0.3143(6) 0.209(15) Uani 0.358(13) 1 d D . P A 2
O6B O 0.4327(16) 0.3736(14) 0.4652(11) 0.137(9) Uani 0.358(13) 1 d D . P A 2
O1A O 1.0653(10) 0.1550(9) 0.4554(4) 0.084(3) Uani 0.642(13) 1 d D . P A 1
O2A O 1.0591(8) 0.1646(5) 0.3070(8) 0.077(2) Uani 0.642(13) 1 d D . P A 1
O3A O 0.9217(8) 0.0831(5) 0.3376(8) 0.087(4) Uani 0.642(13) 1 d D . P A 1
O4A O 0.9268(8) 0.2429(5) 0.3492(8) 0.094(3) Uani 0.642(13) 1 d D . P A 1
O1B O 1.0419(16) 0.1616(13) 0.4586(5) 0.060(3) Uani 0.358(13) 1 d D . P A 2
O2B O 1.0786(14) 0.1620(13) 0.3255(15) 0.108(7) Uani 0.358(13) 1 d D . P A 2
O3B O 0.9214(10) 0.0829(7) 0.3282(14) 0.071(6) Uani 0.358(13) 1 d D . P A 2
O4B O 0.9239(9) 0.2437(6) 0.3305(11) 0.049(3) Uani 0.358(13) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N4 1.927(2) . ?
Cu1 N2 2.043(2) . ?
Cu1 N5 2.0494(18) . ?
Cu1 N3 2.0677(19) . ?
Cu1 N1 2.099(2) . ?
Cl1 O4A 1.410(5) . ?
Cl1 O2B 1.422(8) . ?
Cl1 O3A 1.421(5) . ?
Cl1 O1A 1.429(6) . ?
Cl1 O1B 1.426(8) . ?
Cl1 O2A 1.423(5) . ?
Cl1 O3B 1.435(8) . ?
Cl1 O4B 1.438(7) . ?
N1 C5 1.338(3) . ?
N1 C1 1.342(3) . ?
N2 C8 1.347(3) . ?
N2 C12 1.349(3) . ?
N3 C6 1.483(3) . ?
N3 C7 1.489(3) . ?
N3 C13 1.499(3) . ?
N4 C14 1.306(3) . ?
N4 C22 1.350(3) . ?
N5 C25 1.339(3) . ?
N5 C21 1.362(3) . ?
C1 C2 1.375(4) . ?
C1 H1A 0.9300 . ?
C2 C3 1.371(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.372(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.376(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.512(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.486(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.394(4) . ?
C9 C10 1.364(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.378(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.375(4) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.512(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.400(4) . ?
C15 C16 1.372(4) . ?
C15 H15A 0.9300 . ?
C16 C17 1.407(4) . ?
C16 H16A 0.9300 . ?
C17 C22 1.386(3) . ?
C17 C18 1.446(4) . ?
C18 C19 1.353(4) . ?
C18 H18A 0.9300 . ?
C19 C20 1.423(4) . ?
C19 H19A 0.9300 . ?
C20 C21 1.401(3) . ?
C20 C23 1.403(4) . ?
C21 C22 1.420(3) . ?
C23 C24 1.347(5) . ?
C23 H23A 0.9300 . ?
C24 C25 1.412(4) . ?
C24 H24A 0.9300 . ?
C25 C26 1.477(4) . ?
C26 H26A 0.964(9) . ?
C26 H26B 0.967(10) . ?
C26 H26C 0.955(10) . ?
Cl2A O8A 1.412(5) . ?
Cl2A O7A 1.416(6) . ?
Cl2A O5A 1.418(5) . ?
Cl2A O6A 1.416(5) . ?
Cl2B O5B 1.381(8) . ?
Cl2B O7B 1.420(8) . ?
Cl2B O8B 1.435(8) . ?
Cl2B O6B 1.442(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Cu1 N2 128.25(8) . . ?
N4 Cu1 N5 81.82(8) . . ?
N2 Cu1 N5 107.80(8) . . ?
N4 Cu1 N3 80.33(8) . . ?
N2 Cu1 N3 82.84(8) . . ?
N5 Cu1 N3 162.14(8) . . ?
N4 Cu1 N1 109.09(8) . . ?
N2 Cu1 N1 116.35(8) . . ?
N5 Cu1 N1 105.04(7) . . ?
N3 Cu1 N1 81.79(8) . . ?
O4A Cl1 O3A 111.2(6) . . ?
O4A Cl1 O1A 108.4(6) . . ?
O3A Cl1 O1A 107.6(6) . . ?
O2B Cl1 O1B 109.4(10) . . ?
O4A Cl1 O2A 111.5(5) . . ?
O3A Cl1 O2A 109.4(5) . . ?
O1A Cl1 O2A 108.6(6) . . ?
O2B Cl1 O3B 109.5(9) . . ?
O1B Cl1 O3B 109.8(9) . . ?
O2B Cl1 O4B 109.6(9) . . ?
O1B Cl1 O4B 109.1(9) . . ?
O3B Cl1 O4B 109.3(7) . . ?
C5 N1 C1 117.9(2) . . ?
C5 N1 Cu1 112.36(15) . . ?
C1 N1 Cu1 128.15(17) . . ?
C8 N2 C12 118.4(2) . . ?
C8 N2 Cu1 112.41(17) . . ?
C12 N2 Cu1 129.08(18) . . ?
C6 N3 C7 110.9(2) . . ?
C6 N3 C13 112.5(2) . . ?
C7 N3 C13 111.66(19) . . ?
C6 N3 Cu1 105.87(14) . . ?
C7 N3 Cu1 105.50(15) . . ?
C13 N3 Cu1 110.04(14) . . ?
C14 N4 C22 122.1(2) . . ?
C14 N4 Cu1 122.25(17) . . ?
C22 N4 Cu1 115.55(15) . . ?
C25 N5 C21 118.7(2) . . ?
C25 N5 Cu1 131.38(18) . . ?
C21 N5 Cu1 109.89(14) . . ?
N1 C1 C2 122.4(2) . . ?
N1 C1 H1A 118.8 . . ?
C2 C1 H1A 118.8 . . ?
C3 C2 C1 119.1(2) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C2 C3 C4 119.0(3) . . ?
C2 C3 H3A 120.5 . . ?
C4 C3 H3A 120.5 . . ?
C3 C4 C5 119.1(2) . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 H4A 120.5 . . ?
N1 C5 C4 122.5(2) . . ?
N1 C5 C6 114.6(2) . . ?
C4 C5 C6 122.9(2) . . ?
N3 C6 C5 110.30(19) . . ?
N3 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
N3 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C8 C7 N3 111.52(19) . . ?
C8 C7 H7A 109.3 . . ?
N3 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
N3 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
N2 C8 C9 121.1(3) . . ?
N2 C8 C7 116.7(2) . . ?
C9 C8 C7 122.0(2) . . ?
C10 C9 C8 119.7(3) . . ?
C10 C9 H9A 120.1 . . ?
C8 C9 H9A 120.1 . . ?
C9 C10 C11 119.4(3) . . ?
C9 C10 H10A 120.3 . . ?
C11 C10 H10A 120.3 . . ?
C12 C11 C10 118.8(3) . . ?
C12 C11 H11A 120.6 . . ?
C10 C11 H11A 120.6 . . ?
N2 C12 C11 122.6(3) . . ?
N2 C12 H12A 118.7 . . ?
C11 C12 H12A 118.7 . . ?
N3 C13 C14 109.91(19) . . ?
N3 C13 H13A 109.7 . . ?
C14 C13 H13A 109.7 . . ?
N3 C13 H13B 109.7 . . ?
C14 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
N4 C14 C15 119.9(2) . . ?
N4 C14 C13 113.0(2) . . ?
C15 C14 C13 127.0(2) . . ?
C16 C15 C14 118.9(2) . . ?
C16 C15 H15A 120.6 . . ?
C14 C15 H15A 120.6 . . ?
C15 C16 C17 121.3(2) . . ?
C15 C16 H16A 119.3 . . ?
C17 C16 H16A 119.3 . . ?
C22 C17 C16 115.7(2) . . ?
C22 C17 C18 116.6(3) . . ?
C16 C17 C18 127.7(3) . . ?
C19 C18 C17 120.8(3) . . ?
C19 C18 H18A 119.6 . . ?
C17 C18 H18A 119.6 . . ?
C18 C19 C20 122.4(3) . . ?
C18 C19 H19A 118.8 . . ?
C20 C19 H19A 118.8 . . ?
C21 C20 C23 116.2(3) . . ?
C21 C20 C19 118.0(3) . . ?
C23 C20 C19 125.7(3) . . ?
N5 C21 C20 123.9(2) . . ?
N5 C21 C22 116.9(2) . . ?
C20 C21 C22 119.1(2) . . ?
N4 C22 C17 122.1(2) . . ?
N4 C22 C21 114.9(2) . . ?
C17 C22 C21 122.9(2) . . ?
C24 C23 C20 119.7(3) . . ?
C24 C23 H23A 120.2 . . ?
C20 C23 H23A 120.2 . . ?
C23 C24 C25 121.8(3) . . ?
C23 C24 H24A 119.1 . . ?
C25 C24 H24A 119.1 . . ?
N5 C25 C24 119.6(3) . . ?
N5 C25 C26 119.3(2) . . ?
C24 C25 C26 121.1(2) . . ?
C25 C26 H26A 111.6(18) . . ?
C25 C26 H26B 109.4(19) . . ?
H26A C26 H26B 107.6(18) . . ?
C25 C26 H26C 110(2) . . ?
H26A C26 H26C 110.0(18) . . ?
H26B C26 H26C 108.7(18) . . ?
O8A Cl2A O7A 111.3(5) . . ?
O8A Cl2A O5A 107.7(5) . . ?
O7A Cl2A O5A 103.6(5) . . ?
O8A Cl2A O6A 111.6(4) . . ?
O7A Cl2A O6A 112.0(4) . . ?
O5A Cl2A O6A 110.4(5) . . ?
O5B Cl2B O7B 112.5(10) . . ?
O5B Cl2B O8B 111.6(11) . . ?
O7B Cl2B O8B 108.6(10) . . ?
O5B Cl2B O6B 106.3(10) . . ?
O7B Cl2B O6B 109.9(10) . . ?
O8B Cl2B O6B 107.8(11) . . ?

_refine_diff_density_max         0.341
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_Szn
_database_code_depnum_ccdc_archive 'CCDC 1958872'
loop_
_audit_author_name
_audit_author_address
'Xiao-Wei Song'
;Anqing Normal University
China
;
_audit_update_record             
;
2019-10-12 deposited with the CCDC.	2019-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C26H23ZnN5,2(ClO4)
_chemical_formula_sum            'C26 H23 Cl2 N5 O8 Zn'
_chemical_formula_weight         669.76

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

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

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

_cell_length_a                   26.3912(6)
_cell_length_b                   14.1307(3)
_cell_length_c                   14.7958(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5517.7(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9916
_cell_measurement_theta_min      1.63
_cell_measurement_theta_max      25.00

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_F_000             2736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .20
_exptl_absorpt_coefficient_mu    1.144
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min  .760
_exptl_absorpt_correction_T_max  .795
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  BrukerAXS
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39104
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.635
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.964
_reflns_number_total             4673
_reflns_number_gt                3599
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Siemens SMART'
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_reduction        'Siemens XPREP'
_computing_structure_solution    
'SHELXL-2016/6 crystallographic software package'
_computing_structure_refinement  
'SHELXL-2016/6 crystallographic software package'
_computing_molecular_graphics    
'SHELXL-2016/6 crystallographic software package'
_computing_publication_material  
'SHELXL-2016/6 crystallographic software package'
_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)+(0.0799P)²+15.9685P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4673
_refine_ls_number_parameters     447
_refine_ls_number_restraints     29
_refine_ls_R_factor_ref          0.0762
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.1698
_refine_ls_wR_factor_gt          0.1541
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.65628(2) -0.50669(3) 0.71881(3) 0.0384(2) Uani 1 1 d . . . . .
Cl1 Cl 0.48979(5) -0.89289(9) 0.29279(8) 0.0511(4) Uani 1 1 d D . . . .
N4 N 0.63460(16) -0.6422(3) 0.7054(3) 0.0402(9) Uani 1 1 d . . . . .
N1 N 0.61704(15) -0.4367(3) 0.8158(3) 0.0402(9) Uani 1 1 d . . . . .
N2 N 0.73004(18) -0.4718(3) 0.7020(3) 0.0501(11) Uani 1 1 d . . . . .
N3 N 0.68894(18) -0.5768(3) 0.8442(3) 0.0492(11) Uani 1 1 d . . . . .
N5 N 0.61617(16) -0.4995(3) 0.5927(3) 0.0417(10) Uani 1 1 d . . . . .
C22 C 0.60956(19) -0.6638(3) 0.6293(3) 0.0423(11) Uani 1 1 d . . . . .
C17 C 0.5928(2) -0.7559(4) 0.6114(4) 0.0521(13) Uani 1 1 d . . . . .
C5 C 0.6279(2) -0.4602(4) 0.9004(3) 0.0501(13) Uani 1 1 d . . . . .
C21 C 0.59957(19) -0.5877(3) 0.5682(3) 0.0433(12) Uani 1 1 d . . . . .
C1 C 0.5777(2) -0.3792(4) 0.7997(4) 0.0526(13) Uani 1 1 d . . . . .
H1A H 0.570192 -0.362688 0.740340 0.063 Uiso 1 1 calc R U . . .
C20 C 0.5723(2) -0.6066(4) 0.4894(4) 0.0570(14) Uani 1 1 d . . . . .
C14 C 0.6431(2) -0.7055(3) 0.7680(4) 0.0509(13) Uani 1 1 d . . . . .
C16 C 0.6022(2) -0.8237(4) 0.6791(4) 0.0619(16) Uani 1 1 d . . . . .
H16A H 0.591622 -0.885901 0.670870 0.074 Uiso 1 1 calc R U . . .
C25 C 0.6052(2) -0.4269(4) 0.5389(3) 0.0531(14) Uani 1 1 d . . . . .
C24 C 0.5777(2) -0.4410(5) 0.4579(4) 0.0692(17) Uani 1 1 d . . . . .
H24A H 0.570598 -0.389506 0.420824 0.083 Uiso 1 1 calc R U . . .
C4 C 0.5982(2) -0.4288(4) 0.9726(4) 0.0597(15) Uani 1 1 d . . . . .
H4A H 0.605503 -0.447520 1.031455 0.072 Uiso 1 1 calc R U . . .
C8 C 0.7622(2) -0.5035(4) 0.7658(4) 0.0586(15) Uani 1 1 d . . . . .
C15 C 0.6267(3) -0.7990(4) 0.7563(4) 0.0626(16) Uani 1 1 d . . . . .
H15A H 0.632472 -0.843864 0.801178 0.075 Uiso 1 1 calc R U . . .
C9 C 0.8117(3) -0.4687(5) 0.7699(5) 0.077(2) Uani 1 1 d . . . . .
H9A H 0.833456 -0.488096 0.815705 0.092 Uiso 1 1 calc R U . . .
C23 C 0.5618(3) -0.5272(6) 0.4339(4) 0.0733(18) Uani 1 1 d . . . . .
H23A H 0.543799 -0.535241 0.380408 0.088 Uiso 1 1 calc R U . . .
C19 C 0.5567(2) -0.7016(5) 0.4712(4) 0.0701(18) Uani 1 1 d . . . . .
H19A H 0.539335 -0.714458 0.417962 0.084 Uiso 1 1 calc R U . . .
C2 C 0.5479(2) -0.3437(5) 0.8684(4) 0.0678(17) Uani 1 1 d . . . . .
H2A H 0.521275 -0.302612 0.855845 0.081 Uiso 1 1 calc R U . . .
C18 C 0.5664(2) -0.7725(4) 0.5286(4) 0.0612(16) Uani 1 1 d . . . . .
H18A H 0.555892 -0.833469 0.514325 0.073 Uiso 1 1 calc R U . . .
C3 C 0.5584(2) -0.3702(4) 0.9554(4) 0.0644(16) Uani 1 1 d . . . . .
H3A H 0.538308 -0.348186 1.002637 0.077 Uiso 1 1 calc R U . . .
C10 C 0.8277(3) -0.4054(6) 0.7052(7) 0.089(2) Uani 1 1 d . . . . .
H10A H 0.860536 -0.381697 0.707128 0.107 Uiso 1 1 calc R U . . .
C26 C 0.6218(3) -0.3306(4) 0.5667(5) 0.0637(17) Uani 1 1 d . . . . .
C6 C 0.6789(3) -0.5102(4) 0.9156(4) 0.0694(18) Uani 1 1 d . . . . .
H6A H 0.705802 -0.463567 0.917745 0.083 Uiso 1 1 calc R U . . .
H6B H 0.678237 -0.543178 0.973089 0.083 Uiso 1 1 calc R U . . .
C13 C 0.6666(3) -0.6701(4) 0.8535(4) 0.076(2) Uani 1 1 d . . . . .
H13A H 0.640912 -0.668036 0.900294 0.091 Uiso 1 1 calc R U . . .
H13B H 0.692617 -0.714218 0.872603 0.091 Uiso 1 1 calc R U . . .
C11 C 0.7958(3) -0.3778(5) 0.6392(6) 0.083(2) Uani 1 1 d . . . . .
H11A H 0.806415 -0.335975 0.594459 0.100 Uiso 1 1 calc R U . . .
C7 C 0.7443(3) -0.5841(5) 0.8228(5) 0.0746(18) Uani 1 1 d . . . . .
H7A H 0.750607 -0.643100 0.791354 0.089 Uiso 1 1 calc R U . . .
H7B H 0.763416 -0.585079 0.878794 0.089 Uiso 1 1 calc R U . . .
C12 C 0.7478(3) -0.4123(4) 0.6394(4) 0.0642(16) Uani 1 1 d . . . . .
H12A H 0.726046 -0.393534 0.593361 0.077 Uiso 1 1 calc R U . . .
Cl2 Cl 0.750000 -0.250000 0.39250(15) 0.0805(8) Uani 1 2 d DS T P . .
O1A O 0.5345(4) -0.8994(6) 0.3475(8) 0.076(3) Uani 0.72(2) 1 d D . P A 1
O1B O 0.5196(10) -0.905(2) 0.3732(11) 0.111(13) Uani 0.28(2) 1 d D . P A 2
O2A O 0.5040(5) -0.8857(9) 0.1995(4) 0.093(4) Uani 0.72(2) 1 d D . P A 1
O2B O 0.5172(8) -0.933(3) 0.2176(13) 0.110(13) Uani 0.28(2) 1 d D . P A 2
O3A O 0.4587(4) -0.9732(7) 0.3068(9) 0.100(4) Uani 0.72(2) 1 d D . P A 1
O3B O 0.4428(8) -0.944(2) 0.303(2) 0.110(12) Uani 0.28(2) 1 d D . P A 2
O4A O 0.4624(3) -0.8081(5) 0.3176(7) 0.093(4) Uani 0.72(2) 1 d D . P A 1
O4B O 0.4796(15) -0.7954(8) 0.277(2) 0.24(3) Uani 0.28(2) 1 d D . P A 2
Cl3 Cl 0.750000 0.250000 0.07131(13) 0.0737(7) Uani 1 2 d DS T P . .
O5A O 0.7163(5) -0.2111(7) 0.3275(8) 0.110(4) Uani 0.72(2) 1 d D . P A 1
O5B O 0.6985(6) -0.223(2) 0.376(3) 0.132(13) Uani 0.28(2) 1 d D . P A 2
O6A O 0.7267(5) -0.3295(7) 0.4362(8) 0.118(4) Uani 0.72(2) 1 d D . P A 1
O6B O 0.7537(16) -0.305(3) 0.4731(17) 0.151(15) Uani 0.28(2) 1 d D . P A 2
O7 O 0.7162(3) 0.1910(6) 0.0224(5) 0.176(4) Uani 1 1 d D . . B 2
O8 O 0.7274(5) 0.3047(10) 0.1311(10) 0.427(16) Uani 1 1 d D . . C 2
H26A H 0.641(3) -0.331(4) 0.636(5) 0.08(2) Uiso 1 1 d . . . D 2
H26B H 0.642(2) -0.304(4) 0.529(4) 0.065(19) Uiso 1 1 d . . . E 2
H26C H 0.594(3) -0.298(6) 0.568(5) 0.10(3) Uiso 1 1 d . . . F 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N4 2.009(4) . ?
Zn1 N2 2.023(5) . ?
Zn1 N1 2.028(4) . ?
Zn1 N5 2.148(4) . ?
Zn1 N3 2.273(4) . ?
Cl1 O3B 1.443(9) . ?
Cl1 O1B 1.436(8) . ?
Cl1 O3A 1.415(6) . ?
Cl1 O1A 1.435(5) . ?
Cl1 O4B 1.423(8) . ?
Cl1 O2A 1.434(5) . ?
Cl1 O2B 1.445(9) . ?
Cl1 O4A 1.446(5) . ?
N4 C14 1.306(6) . ?
N4 C22 1.341(6) . ?
N1 C1 1.340(7) . ?
N1 C5 1.326(6) . ?
N2 C12 1.336(7) . ?
N2 C8 1.345(7) . ?
N3 C6 1.438(7) . ?
N3 C13 1.450(7) . ?
N3 C7 1.498(8) . ?
N5 C25 1.330(6) . ?
N5 C21 1.370(6) . ?
C22 C17 1.400(7) . ?
C22 C21 1.431(7) . ?
C17 C16 1.409(8) . ?
C17 C18 1.428(8) . ?
C5 C4 1.398(8) . ?
C5 C6 1.537(9) . ?
C21 C20 1.395(7) . ?
C1 C2 1.379(8) . ?
C1 H1A 0.9300 . ?
C20 C23 1.417(9) . ?
C20 C19 1.430(8) . ?
C14 C15 1.402(7) . ?
C14 C13 1.495(8) . ?
C16 C15 1.358(9) . ?
C16 H16A 0.9300 . ?
C25 C24 1.416(8) . ?
C25 C26 1.486(9) . ?
C24 C23 1.337(9) . ?
C24 H24A 0.9300 . ?
C4 C3 1.362(8) . ?
C4 H4A 0.9300 . ?
C8 C9 1.397(10) . ?
C8 C7 1.494(8) . ?
C15 H15A 0.9300 . ?
C9 C10 1.377(11) . ?
C9 H9A 0.9300 . ?
C23 H23A 0.9300 . ?
C19 C18 1.338(9) . ?
C19 H19A 0.9300 . ?
C2 C3 1.369(8) . ?
C2 H2A 0.9300 . ?
C18 H18A 0.9300 . ?
C3 H3A 0.9300 . ?
C10 C11 1.348(11) . ?
C10 H10A 0.9300 . ?
C26 H26A 1.14(7) . ?
C26 H26B 0.87(7) . ?
C26 H26C 0.87(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C11 C12 1.357(9) . ?
C11 H11A 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C12 H12A 0.9300 . ?
Cl2 O5A 1.421(6) . ?
Cl2 O5A 1.421(6) 2_645 ?
Cl2 O6B 1.424(9) 2_645 ?
Cl2 O6B 1.424(9) . ?
Cl2 O6A 1.435(7) . ?
Cl2 O6A 1.435(7) 2_645 ?
Cl2 O5B 1.433(10) . ?
Cl2 O5B 1.433(10) 2_645 ?
O1B O3B 2.343(10) . ?
O3B O4B 2.346(10) . ?
Cl3 O8 1.318(7) . ?
Cl3 O8 1.318(7) 2_655 ?
Cl3 O7 1.418(6) . ?
Cl3 O7 1.419(6) 2_655 ?
O8 O8 1.95(3) 2_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Zn1 N2 119.60(17) . . ?
N4 Zn1 N1 112.95(16) . . ?
N2 Zn1 N1 117.36(17) . . ?
N4 Zn1 N5 79.58(15) . . ?
N2 Zn1 N5 110.84(17) . . ?
N1 Zn1 N5 109.88(16) . . ?
N4 Zn1 N3 76.89(15) . . ?
N2 Zn1 N3 80.88(18) . . ?
N1 Zn1 N3 80.13(16) . . ?
N5 Zn1 N3 156.47(15) . . ?
O3B Cl1 O1B 109.0(8) . . ?
O3A Cl1 O1A 110.0(5) . . ?
O3B Cl1 O4B 109.9(8) . . ?
O1B Cl1 O4B 110.7(8) . . ?
O3A Cl1 O2A 110.4(5) . . ?
O1A Cl1 O2A 109.5(5) . . ?
O3B Cl1 O2B 108.3(8) . . ?
O1B Cl1 O2B 108.5(7) . . ?
O4B Cl1 O2B 110.4(8) . . ?
O3A Cl1 O4A 109.7(5) . . ?
O1A Cl1 O4A 108.7(4) . . ?
O2A Cl1 O4A 108.4(5) . . ?
C14 N4 C22 121.6(4) . . ?
C14 N4 Zn1 122.2(3) . . ?
C22 N4 Zn1 116.1(3) . . ?
C1 N1 C5 119.1(4) . . ?
C1 N1 Zn1 124.5(3) . . ?
C5 N1 Zn1 115.8(3) . . ?
C12 N2 C8 118.3(5) . . ?
C12 N2 Zn1 125.2(4) . . ?
C8 N2 Zn1 116.1(4) . . ?
C6 N3 C13 116.7(5) . . ?
C6 N3 C7 112.3(5) . . ?
C13 N3 C7 110.7(5) . . ?
C6 N3 Zn1 104.2(3) . . ?
C13 N3 Zn1 108.6(3) . . ?
C7 N3 Zn1 103.1(3) . . ?
C25 N5 C21 118.3(5) . . ?
C25 N5 Zn1 131.5(4) . . ?
C21 N5 Zn1 110.1(3) . . ?
N4 C22 C17 121.8(5) . . ?
N4 C22 C21 116.8(4) . . ?
C17 C22 C21 121.4(5) . . ?
C22 C17 C16 116.2(5) . . ?
C22 C17 C18 118.0(5) . . ?
C16 C17 C18 125.8(5) . . ?
N1 C5 C4 121.4(5) . . ?
N1 C5 C6 116.3(5) . . ?
C4 C5 C6 121.7(5) . . ?
N5 C21 C20 124.1(5) . . ?
N5 C21 C22 117.3(4) . . ?
C20 C21 C22 118.6(5) . . ?
N1 C1 C2 122.1(5) . . ?
N1 C1 H1A 118.9 . . ?
C2 C1 H1A 118.9 . . ?
C21 C20 C23 115.7(5) . . ?
C21 C20 C19 119.0(6) . . ?
C23 C20 C19 125.3(6) . . ?
N4 C14 C15 120.3(5) . . ?
N4 C14 C13 116.2(4) . . ?
C15 C14 C13 123.2(5) . . ?
C15 C16 C17 120.5(5) . . ?
C15 C16 H16A 119.7 . . ?
C17 C16 H16A 119.7 . . ?
N5 C25 C24 120.6(5) . . ?
N5 C25 C26 118.4(5) . . ?
C24 C25 C26 120.9(5) . . ?
C23 C24 C25 120.9(6) . . ?
C23 C24 H24A 119.5 . . ?
C25 C24 H24A 119.5 . . ?
C3 C4 C5 118.9(5) . . ?
C3 C4 H4A 120.6 . . ?
C5 C4 H4A 120.6 . . ?
N2 C8 C9 120.2(6) . . ?
N2 C8 C7 116.8(5) . . ?
C9 C8 C7 122.6(6) . . ?
C16 C15 C14 119.5(5) . . ?
C16 C15 H15A 120.2 . . ?
C14 C15 H15A 120.2 . . ?
C10 C9 C8 119.0(7) . . ?
C10 C9 H9A 120.5 . . ?
C8 C9 H9A 120.5 . . ?
C24 C23 C20 120.4(6) . . ?
C24 C23 H23A 119.8 . . ?
C20 C23 H23A 119.8 . . ?
C18 C19 C20 121.9(6) . . ?
C18 C19 H19A 119.0 . . ?
C20 C19 H19A 119.0 . . ?
C3 C2 C1 118.6(6) . . ?
C3 C2 H2A 120.7 . . ?
C1 C2 H2A 120.7 . . ?
C19 C18 C17 121.0(5) . . ?
C19 C18 H18A 119.5 . . ?
C17 C18 H18A 119.5 . . ?
C2 C3 C4 119.9(5) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C11 C10 C9 120.0(7) . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C25 C26 H26A 112(3) . . ?
C25 C26 H26B 114(4) . . ?
H26A C26 H26B 108(5) . . ?
C25 C26 H26C 104(5) . . ?
H26A C26 H26C 111(6) . . ?
H26B C26 H26C 108(6) . . ?
N3 C6 C5 110.8(5) . . ?
N3 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
N3 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
N3 C13 C14 113.1(4) . . ?
N3 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
N3 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C10 C11 C12 118.4(7) . . ?
C10 C11 H11A 120.8 . . ?
C12 C11 H11A 120.8 . . ?
N3 C7 C8 112.0(5) . . ?
N3 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
N3 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
N2 C12 C11 123.8(7) . . ?
N2 C12 H12A 118.1 . . ?
C11 C12 H12A 118.1 . . ?
O5A Cl2 O5A 94.8(12) . 2_645 ?
O5A Cl2 O6B 108.3(15) . 2_645 ?
O5A Cl2 O6B 145.0(14) 2_645 2_645 ?
O6B Cl2 O6B 66(3) 2_645 . ?
O5A Cl2 O6A 109.9(5) . . ?
O5A Cl2 O6A 105.6(6) 2_645 . ?
O5A Cl2 O6A 105.6(6) . 2_645 ?
O5A Cl2 O6A 109.9(5) 2_645 2_645 ?
O6A Cl2 O6A 126.5(11) . 2_645 ?
O6B Cl2 O5B 86(3) 2_645 . ?
O6B Cl2 O5B 110.7(10) . . ?
O5A Cl2 O5B 125(2) . 2_645 ?
O5A Cl2 O5B 35.5(13) 2_645 2_645 ?
O6A Cl2 O5B 106.1(16) . 2_645 ?
O6A Cl2 O5B 83.0(13) 2_645 2_645 ?
Cl1 O1B O3B 35.6(4) . . ?
Cl1 O3B O1B 35.4(4) . . ?
Cl1 O3B O4B 34.8(4) . . ?
O1B O3B O4B 60.2(4) . . ?
Cl1 O4B O3B 35.3(5) . . ?
O8 Cl3 O8 95.7(18) . 2_655 ?
O8 Cl3 O7 113.7(6) . . ?
O8 Cl3 O7 106.4(7) 2_655 . ?
O8 O8 Cl3 42.1(9) 2_655 . ?

_refine_diff_density_max         1.370
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.082

