# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_Zn_pbn2_ClO4_AN_Mo_1
_database_code_depnum_ccdc_archive 'CCDC 2074702'
loop_
_audit_author_name
_audit_author_address
'Hideki Ohtsu'
;Graduate School of Science and Engineering, University of Toyama
Japan
;
_audit_update_record             
;
2021-04-01 deposited with the CCDC.	2021-11-19 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C34 H24 Cl2 N6 O9 Zn'
_chemical_formula_moiety         'C34 H24 Cl2 N6 O9 Zn'
_chemical_formula_weight         796.88
_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                   8.5341(6)
_cell_length_b                   12.5136(8)
_cell_length_c                   15.6372(9)
_cell_angle_alpha                102.9878(15)
_cell_angle_beta                 96.6921(17)
_cell_angle_gamma                91.0663(18)
_cell_volume                     1614.39(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9692
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.51
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             812.00
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.031
_exptl_absorpt_correction_T_max  0.980

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

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            15952
_diffrn_reflns_av_unetI/netI     0.1325
_diffrn_reflns_av_R_equivalents  0.0966
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.993
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7345
_reflns_number_gt                4143
_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          0.1350
_refine_ls_R_factor_gt           0.0843
_refine_ls_wR_factor_ref         0.2363
_refine_ls_wR_factor_gt          0.2032
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         7345
_refine_ls_number_parameters     477
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1158P)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          0.000
_refine_diff_density_max         0.75
_refine_diff_density_min         -1.34
_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)
;
O O 0.0106 0.0060
;
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)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Zn Zn 0.2839 1.4301
;
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
Zn1 Zn 0.38424(8) 0.68442(5) 0.25884(4) 0.0439(2) Uani 1 1 d . . . . .
Cl1 Cl 0.8629(2) 0.60365(15) 0.32994(10) 0.0675(5) Uani 1 1 d . . . . .
Cl2 Cl 1.1881(2) 1.18111(14) 0.15173(12) 0.0702(5) Uani 1 1 d . . . . .
O1 O 0.5861(5) 0.7218(3) 0.2136(2) 0.0479(9) Uani 1 1 d D . . . .
O2 O 0.8505(7) 0.7173(5) 0.3203(5) 0.119(2) Uani 1 1 d . . . . .
O3 O 0.9716(5) 0.6048(4) 0.4056(3) 0.0717(13) Uani 1 1 d . . . . .
O4 O 0.7072(6) 0.5673(4) 0.3390(3) 0.0806(14) Uani 1 1 d . . . . .
O5 O 0.9125(8) 0.5411(7) 0.2542(3) 0.151(4) Uani 1 1 d . . . . .
O6 O 1.0855(7) 1.1700(4) 0.2166(3) 0.0842(15) Uani 1 1 d . . . . .
O7 O 1.3394(9) 1.1857(9) 0.1956(6) 0.172(4) Uani 1 1 d . . . . .
O8 O 1.1601(6) 1.2820(3) 0.1238(3) 0.0726(13) Uani 1 1 d . . . . .
O9 O 1.1541(12) 1.0948(5) 0.0767(4) 0.143(3) Uani 1 1 d . . . . .
N1 N 0.3047(5) 0.5839(3) 0.1306(3) 0.0411(10) Uani 1 1 d . . . . .
N2 N 0.3714(6) 0.3373(3) -0.0396(3) 0.0479(11) Uani 1 1 d . . . . .
N3 N 0.2053(5) 0.7732(3) 0.2160(3) 0.0429(10) Uani 1 1 d . . . . .
N4 N 0.4745(5) 0.7766(3) 0.3903(3) 0.0430(10) Uani 1 1 d . . . . .
N5 N 0.7590(6) 0.9958(3) 0.5201(3) 0.0467(11) Uani 1 1 d . . . . .
N6 N 0.3291(5) 0.5783(3) 0.3335(3) 0.0447(10) Uani 1 1 d . . . . .
C1 C 0.1990(6) 0.6305(4) 0.0832(3) 0.0410(11) Uani 1 1 d . . . . .
C2 C 0.1450(7) 0.5836(5) -0.0076(3) 0.0490(13) Uani 1 1 d . . . . .
H2 H 0.069336 0.618889 -0.039910 0.059 Uiso 1 1 calc R U . . .
C3 C 0.2041(7) 0.4875(4) -0.0469(3) 0.0459(13) Uani 1 1 d . . . . .
H3 H 0.170221 0.455886 -0.107575 0.055 Uiso 1 1 calc R U . . .
C4 C 0.5370(8) 0.1859(5) -0.0333(4) 0.0579(15) Uani 1 1 d . . . . .
H4 H 0.494872 0.150647 -0.092039 0.070 Uiso 1 1 calc R U . . .
C5 C 0.6520(9) 0.1385(5) 0.0108(4) 0.0654(18) Uani 1 1 d . . . . .
H5 H 0.687920 0.069336 -0.016771 0.078 Uiso 1 1 calc R U . . .
C6 C 0.7190(8) 0.1909(5) 0.0975(4) 0.0624(16) Uani 1 1 d . . . . .
H6 H 0.802492 0.157908 0.126406 0.075 Uiso 1 1 calc R U . . .
C7 C 0.6651(7) 0.2888(5) 0.1404(4) 0.0566(15) Uani 1 1 d . . . . .
H7 H 0.710035 0.322217 0.199041 0.068 Uiso 1 1 calc R U . . .
C8 C 0.4826(7) 0.4394(4) 0.1374(3) 0.0434(12) Uani 1 1 d . . . . .
H8 H 0.521112 0.474665 0.196754 0.052 Uiso 1 1 calc R U . . .
C9 C 0.3152(7) 0.4336(4) 0.0008(3) 0.0421(12) Uani 1 1 d . . . . .
C10 C 0.3666(6) 0.4864(4) 0.0904(3) 0.0426(12) Uani 1 1 d . . . . .
C11 C 0.4787(7) 0.2888(4) 0.0081(4) 0.0498(13) Uani 1 1 d . . . . .
C12 C 0.5428(7) 0.3402(4) 0.0976(3) 0.0480(13) Uani 1 1 d . . . . .
C13 C 0.1363(7) 0.7350(4) 0.1323(3) 0.0461(12) Uani 1 1 d . . . . .
C14 C 0.0154(7) 0.7888(4) 0.0952(4) 0.0501(14) Uani 1 1 d . . . . .
H14 H -0.032436 0.760152 0.036279 0.060 Uiso 1 1 calc R U . . .
C15 C -0.0345(8) 0.8849(5) 0.1452(4) 0.0620(16) Uani 1 1 d . . . . .
H15 H -0.114358 0.924558 0.120128 0.074 Uiso 1 1 calc R U . . .
C16 C 0.0317(8) 0.9225(5) 0.2311(4) 0.0591(16) Uani 1 1 d . . . . .
H16 H -0.004125 0.986722 0.267098 0.071 Uiso 1 1 calc R U . . .
C17 C 0.1521(7) 0.8648(4) 0.2646(4) 0.0508(14) Uani 1 1 d . . . . .
H17 H 0.198843 0.891093 0.324010 0.061 Uiso 1 1 calc R U . . .
C18 C 0.4604(6) 0.7185(4) 0.4511(3) 0.0413(12) Uani 1 1 d . . . . .
C19 C 0.5402(7) 0.7535(4) 0.5387(3) 0.0463(13) Uani 1 1 d . . . . .
H19 H 0.523355 0.713075 0.581698 0.056 Uiso 1 1 calc R U . . .
C20 C 0.6396(7) 0.8437(4) 0.5612(3) 0.0478(13) Uani 1 1 d . . . . .
H20 H 0.695516 0.864742 0.619053 0.057 Uiso 1 1 calc R U . . .
C21 C 0.8801(7) 1.1475(5) 0.4820(4) 0.0538(14) Uani 1 1 d . . . . .
H21 H 0.940216 1.165654 0.538843 0.065 Uiso 1 1 calc R U . . .
C22 C 0.8973(8) 1.2112(5) 0.4234(4) 0.0585(15) Uani 1 1 d . . . . .
H22 H 0.970956 1.272337 0.439124 0.070 Uiso 1 1 calc R U . . .
C23 C 0.8049(8) 1.1868(5) 0.3380(4) 0.0566(15) Uani 1 1 d . . . . .
H23 H 0.816033 1.232926 0.298235 0.068 Uiso 1 1 calc R U . . .
C24 C 0.7020(8) 1.0986(5) 0.3136(4) 0.0539(14) Uani 1 1 d . . . . .
H24 H 0.641996 1.083151 0.256806 0.065 Uiso 1 1 calc R U . . .
C25 C 0.5805(7) 0.9360(4) 0.3514(3) 0.0431(12) Uani 1 1 d . . . . .
H25 H 0.518818 0.917281 0.295106 0.052 Uiso 1 1 calc R U . . .
C26 C 0.6597(7) 0.9070(4) 0.4972(3) 0.0431(12) Uani 1 1 d . . . . .
C27 C 0.5689(7) 0.8726(4) 0.4112(3) 0.0414(12) Uani 1 1 d . . . . .
C28 C 0.7733(7) 1.0541(4) 0.4592(3) 0.0450(13) Uani 1 1 d . . . . .
C29 C 0.6827(7) 1.0276(4) 0.3736(3) 0.0442(12) Uani 1 1 d . . . . .
C30 C 0.3678(7) 0.6140(4) 0.4219(3) 0.0433(12) Uani 1 1 d . . . . .
C31 C 0.3216(7) 0.5535(5) 0.4802(4) 0.0494(13) Uani 1 1 d . . . . .
H31 H 0.346660 0.580713 0.542232 0.059 Uiso 1 1 calc R U . . .
C32 C 0.2390(7) 0.4534(5) 0.4473(4) 0.0537(14) Uani 1 1 d . . . . .
H32 H 0.206116 0.411507 0.486258 0.064 Uiso 1 1 calc R U . . .
C33 C 0.2055(7) 0.4159(5) 0.3567(4) 0.0522(14) Uani 1 1 d . . . . .
H33 H 0.153368 0.346108 0.332231 0.063 Uiso 1 1 calc R U . . .
C34 C 0.2488(7) 0.4810(4) 0.3022(4) 0.0473(13) Uani 1 1 d . . . . .
H34 H 0.220916 0.456364 0.240112 0.057 Uiso 1 1 calc R U . . .
H1A H 0.687(4) 0.729(6) 0.244(4) 0.08(2) Uiso 1 1 d D . . . .
H1B H 0.588(7) 0.691(5) 0.1539(16) 0.064(18) Uiso 1 1 d D . . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (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
Zn1 O1 2.022(4) . ?
Zn1 N6 2.038(4) . ?
Zn1 N3 2.044(4) . ?
Zn1 N1 2.141(4) . ?
Zn1 N4 2.164(4) . ?
Cl1 O5 1.381(5) . ?
Cl1 O3 1.414(4) . ?
Cl1 O4 1.429(6) . ?
Cl1 O2 1.468(6) . ?
Cl2 O7 1.384(7) . ?
Cl2 O9 1.402(6) . ?
Cl2 O6 1.442(5) . ?
Cl2 O8 1.442(4) . ?
O1 H1A 0.93(2) . ?
O1 H1B 0.93(2) . ?
N1 C1 1.327(6) . ?
N1 C10 1.385(6) . ?
N2 C11 1.352(7) . ?
N2 C9 1.355(6) . ?
N3 C17 1.344(7) . ?
N3 C13 1.347(6) . ?
N4 C18 1.335(6) . ?
N4 C27 1.387(7) . ?
N5 C28 1.338(7) . ?
N5 C26 1.340(7) . ?
N6 C34 1.346(7) . ?
N6 C30 1.353(6) . ?
C1 C2 1.428(7) . ?
C1 C13 1.501(7) . ?
C2 C3 1.357(7) . ?
C2 H2 0.9500 . ?
C3 C9 1.412(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.356(9) . ?
C4 C11 1.431(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.413(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.374(8) . ?
C6 H6 0.9500 . ?
C7 C12 1.416(8) . ?
C7 H7 0.9500 . ?
C8 C10 1.384(7) . ?
C8 C12 1.394(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.421(7) . ?
C11 C12 1.441(8) . ?
C13 C14 1.384(7) . ?
C14 C15 1.384(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.369(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(8) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.425(7) . ?
C18 C30 1.467(7) . ?
C19 C20 1.354(8) . ?
C19 H19 0.9500 . ?
C20 C26 1.432(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.361(8) . ?
C21 C28 1.422(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.436(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.352(8) . ?
C23 H23 0.9500 . ?
C24 C29 1.449(7) . ?
C24 H24 0.9500 . ?
C25 C27 1.365(7) . ?
C25 C29 1.382(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.443(7) . ?
C28 C29 1.432(7) . ?
C30 C31 1.394(8) . ?
C31 C32 1.387(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.384(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.379(8) . ?
C33 H33 0.9500 . ?
C34 H34 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
O1 Zn1 N6 133.17(17) . . ?
O1 Zn1 N3 109.85(17) . . ?
N6 Zn1 N3 116.97(18) . . ?
O1 Zn1 N1 89.13(16) . . ?
N6 Zn1 N1 98.79(16) . . ?
N3 Zn1 N1 78.63(16) . . ?
O1 Zn1 N4 90.16(16) . . ?
N6 Zn1 N4 78.85(17) . . ?
N3 Zn1 N4 105.33(15) . . ?
N1 Zn1 N4 175.97(15) . . ?
O5 Cl1 O3 111.8(3) . . ?
O5 Cl1 O4 110.1(4) . . ?
O3 Cl1 O4 112.5(3) . . ?
O5 Cl1 O2 108.6(5) . . ?
O3 Cl1 O2 107.5(3) . . ?
O4 Cl1 O2 106.0(4) . . ?
O7 Cl2 O9 115.4(6) . . ?
O7 Cl2 O6 104.9(4) . . ?
O9 Cl2 O6 109.6(4) . . ?
O7 Cl2 O8 109.6(4) . . ?
O9 Cl2 O8 107.3(3) . . ?
O6 Cl2 O8 109.9(3) . . ?
Zn1 O1 H1A 127(4) . . ?
Zn1 O1 H1B 113(4) . . ?
H1A O1 H1B 111(6) . . ?
C1 N1 C10 119.0(4) . . ?
C1 N1 Zn1 113.5(3) . . ?
C10 N1 Zn1 126.9(3) . . ?
C11 N2 C9 118.3(4) . . ?
C17 N3 C13 118.6(5) . . ?
C17 N3 Zn1 125.2(4) . . ?
C13 N3 Zn1 116.3(3) . . ?
C18 N4 C27 120.3(4) . . ?
C18 N4 Zn1 111.7(3) . . ?
C27 N4 Zn1 126.4(3) . . ?
C28 N5 C26 117.5(4) . . ?
C34 N6 C30 118.8(5) . . ?
C34 N6 Zn1 125.1(3) . . ?
C30 N6 Zn1 115.9(3) . . ?
N1 C1 C2 122.5(5) . . ?
N1 C1 C13 115.5(4) . . ?
C2 C1 C13 122.0(5) . . ?
C3 C2 C1 118.7(5) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C9 121.1(5) . . ?
C2 C3 H3 119.5 . . ?
C9 C3 H3 119.5 . . ?
C5 C4 C11 120.4(6) . . ?
C5 C4 H4 119.8 . . ?
C11 C4 H4 119.8 . . ?
C4 C5 C6 120.7(6) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 120.9(6) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C12 120.3(6) . . ?
C6 C7 H7 119.9 . . ?
C12 C7 H7 119.9 . . ?
C10 C8 C12 119.8(5) . . ?
C10 C8 H8 120.1 . . ?
C12 C8 H8 120.1 . . ?
N2 C9 C3 120.0(4) . . ?
N2 C9 C10 122.7(5) . . ?
C3 C9 C10 117.3(5) . . ?
C8 C10 N1 119.8(4) . . ?
C8 C10 C9 118.8(5) . . ?
N1 C10 C9 121.5(4) . . ?
N2 C11 C4 118.8(5) . . ?
N2 C11 C12 122.1(5) . . ?
C4 C11 C12 118.9(5) . . ?
C8 C12 C7 123.2(5) . . ?
C8 C12 C11 118.1(5) . . ?
C7 C12 C11 118.7(5) . . ?
N3 C13 C14 121.8(5) . . ?
N3 C13 C1 115.4(4) . . ?
C14 C13 C1 122.9(5) . . ?
C15 C14 C13 118.9(5) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C16 C15 C14 119.6(5) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 118.7(5) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
N3 C17 C16 122.4(5) . . ?
N3 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
N4 C18 C19 121.2(5) . . ?
N4 C18 C30 116.9(4) . . ?
C19 C18 C30 121.8(4) . . ?
C20 C19 C18 120.8(5) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C26 119.4(5) . . ?
C19 C20 H20 120.3 . . ?
C26 C20 H20 120.3 . . ?
C22 C21 C28 120.8(5) . . ?
C22 C21 H21 119.6 . . ?
C28 C21 H21 119.6 . . ?
C21 C22 C23 120.5(6) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 120.6(6) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C29 120.5(5) . . ?
C23 C24 H24 119.8 . . ?
C29 C24 H24 119.8 . . ?
C27 C25 C29 119.4(5) . . ?
C27 C25 H25 120.3 . . ?
C29 C25 H25 120.3 . . ?
N5 C26 C20 119.0(4) . . ?
N5 C26 C27 123.2(5) . . ?
C20 C26 C27 117.9(5) . . ?
C25 C27 N4 121.6(4) . . ?
C25 C27 C26 118.3(5) . . ?
N4 C27 C26 120.2(4) . . ?
N5 C28 C21 118.1(4) . . ?
N5 C28 C29 122.6(5) . . ?
C21 C28 C29 119.2(5) . . ?
C25 C29 C28 118.9(5) . . ?
C25 C29 C24 122.7(5) . . ?
C28 C29 C24 118.4(5) . . ?
N6 C30 C31 121.0(5) . . ?
N6 C30 C18 115.8(5) . . ?
C31 C30 C18 123.1(4) . . ?
C32 C31 C30 119.7(5) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C33 C32 C31 118.6(5) . . ?
C33 C32 H32 120.7 . . ?
C31 C32 H32 120.7 . . ?
C34 C33 C32 119.2(5) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
N6 C34 C33 122.5(5) . . ?
N6 C34 H34 118.7 . . ?
C33 C34 H34 118.7 . . ?

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
C10 N1 C1 C2 0.6(8) . . . . ?
Zn1 N1 C1 C2 172.2(4) . . . . ?
C10 N1 C1 C13 179.1(5) . . . . ?
Zn1 N1 C1 C13 -9.3(6) . . . . ?
N1 C1 C2 C3 0.1(8) . . . . ?
C13 C1 C2 C3 -178.3(5) . . . . ?
C1 C2 C3 C9 0.8(8) . . . . ?
C11 C4 C5 C6 -1.6(10) . . . . ?
C4 C5 C6 C7 2.6(10) . . . . ?
C5 C6 C7 C12 -1.2(10) . . . . ?
C11 N2 C9 C3 179.4(5) . . . . ?
C11 N2 C9 C10 1.3(8) . . . . ?
C2 C3 C9 N2 179.4(5) . . . . ?
C2 C3 C9 C10 -2.4(8) . . . . ?
C12 C8 C10 N1 178.7(5) . . . . ?
C12 C8 C10 C9 -2.1(8) . . . . ?
C1 N1 C10 C8 176.9(5) . . . . ?
Zn1 N1 C10 C8 6.5(7) . . . . ?
C1 N1 C10 C9 -2.3(8) . . . . ?
Zn1 N1 C10 C9 -172.6(4) . . . . ?
N2 C9 C10 C8 2.1(8) . . . . ?
C3 C9 C10 C8 -176.0(5) . . . . ?
N2 C9 C10 N1 -178.7(5) . . . . ?
C3 C9 C10 N1 3.1(8) . . . . ?
C9 N2 C11 C4 178.9(5) . . . . ?
C9 N2 C11 C12 -4.8(8) . . . . ?
C5 C4 C11 N2 175.7(6) . . . . ?
C5 C4 C11 C12 -0.7(9) . . . . ?
C10 C8 C12 C7 177.9(5) . . . . ?
C10 C8 C12 C11 -1.2(8) . . . . ?
C6 C7 C12 C8 179.9(6) . . . . ?
C6 C7 C12 C11 -1.1(9) . . . . ?
N2 C11 C12 C8 4.8(8) . . . . ?
C4 C11 C12 C8 -178.9(5) . . . . ?
N2 C11 C12 C7 -174.3(5) . . . . ?
C4 C11 C12 C7 2.1(8) . . . . ?
C17 N3 C13 C14 1.4(8) . . . . ?
Zn1 N3 C13 C14 -179.0(4) . . . . ?
C17 N3 C13 C1 -178.3(5) . . . . ?
Zn1 N3 C13 C1 1.4(6) . . . . ?
N1 C1 C13 N3 5.6(7) . . . . ?
C2 C1 C13 N3 -175.9(5) . . . . ?
N1 C1 C13 C14 -174.1(5) . . . . ?
C2 C1 C13 C14 4.4(9) . . . . ?
N3 C13 C14 C15 0.6(9) . . . . ?
C1 C13 C14 C15 -179.8(6) . . . . ?
C13 C14 C15 C16 -2.6(10) . . . . ?
C14 C15 C16 C17 2.5(10) . . . . ?
C13 N3 C17 C16 -1.5(9) . . . . ?
Zn1 N3 C17 C16 179.0(5) . . . . ?
C15 C16 C17 N3 -0.5(10) . . . . ?
C27 N4 C18 C19 0.4(7) . . . . ?
Zn1 N4 C18 C19 167.0(4) . . . . ?
C27 N4 C18 C30 -175.7(4) . . . . ?
Zn1 N4 C18 C30 -9.1(5) . . . . ?
N4 C18 C19 C20 -3.7(8) . . . . ?
C30 C18 C19 C20 172.3(5) . . . . ?
C18 C19 C20 C26 2.5(8) . . . . ?
C28 C21 C22 C23 1.5(9) . . . . ?
C21 C22 C23 C24 -1.6(9) . . . . ?
C22 C23 C24 C29 0.3(9) . . . . ?
C28 N5 C26 C20 -179.0(5) . . . . ?
C28 N5 C26 C27 -0.2(7) . . . . ?
C19 C20 C26 N5 -179.7(5) . . . . ?
C19 C20 C26 C27 1.5(8) . . . . ?
C29 C25 C27 N4 -176.4(5) . . . . ?
C29 C25 C27 C26 2.7(7) . . . . ?
C18 N4 C27 C25 -177.3(5) . . . . ?
Zn1 N4 C27 C25 18.2(7) . . . . ?
C18 N4 C27 C26 3.7(7) . . . . ?
Zn1 N4 C27 C26 -160.8(4) . . . . ?
N5 C26 C27 C25 -2.5(8) . . . . ?
C20 C26 C27 C25 176.3(5) . . . . ?
N5 C26 C27 N4 176.6(5) . . . . ?
C20 C26 C27 N4 -4.6(7) . . . . ?
C26 N5 C28 C21 -179.0(5) . . . . ?
C26 N5 C28 C29 2.6(7) . . . . ?
C22 C21 C28 N5 -178.7(5) . . . . ?
C22 C21 C28 C29 -0.2(8) . . . . ?
C27 C25 C29 C28 -0.4(7) . . . . ?
C27 C25 C29 C24 179.8(5) . . . . ?
N5 C28 C29 C25 -2.4(8) . . . . ?
C21 C28 C29 C25 179.2(5) . . . . ?
N5 C28 C29 C24 177.4(5) . . . . ?
C21 C28 C29 C24 -1.0(7) . . . . ?
C23 C24 C29 C25 -179.3(5) . . . . ?
C23 C24 C29 C28 0.9(8) . . . . ?
C34 N6 C30 C31 -2.0(8) . . . . ?
Zn1 N6 C30 C31 173.4(4) . . . . ?
C34 N6 C30 C18 177.7(4) . . . . ?
Zn1 N6 C30 C18 -6.8(6) . . . . ?
N4 C18 C30 N6 10.9(7) . . . . ?
C19 C18 C30 N6 -165.2(5) . . . . ?
N4 C18 C30 C31 -169.4(5) . . . . ?
C19 C18 C30 C31 14.6(8) . . . . ?
N6 C30 C31 C32 2.0(8) . . . . ?
C18 C30 C31 C32 -177.7(5) . . . . ?
C30 C31 C32 C33 0.5(9) . . . . ?
C31 C32 C33 C34 -2.9(9) . . . . ?
C30 N6 C34 C33 -0.5(8) . . . . ?
Zn1 N6 C34 C33 -175.5(4) . . . . ?
C32 C33 C34 N6 3.0(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1A O2 . . . 2.656(8) 0.93(4) 1.76(5) 162(7) no
O1 H1B N2 . . 2_665 2.723(6) 0.93(3) 1.82(3) 165(6) no

#==============================================================================
# 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_Cu_pbnHpbnH_ClO4_Mo_1a
_database_code_depnum_ccdc_archive 'CCDC 2074703'
loop_
_audit_author_name
_audit_author_address
'Hideki Ohtsu'
;Graduate School of Science and Engineering, University of Toyama
Japan
;
_audit_update_record             
;
2021-04-01 deposited with the CCDC.	2021-11-19 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C34 H24 Cl2 N6 O8 Zn'
_chemical_formula_moiety         'C34 H24 Cl2 N6 O8 Zn'
_chemical_formula_weight         780.88
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
#------------------------------------------------------------------------------
_cell_length_a                   14.5549(8)
_cell_length_b                   11.5644(7)
_cell_length_c                   17.9363(10)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.772(6)
_cell_angle_gamma                90.0000
_cell_volume                     3018.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8659
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      25.88
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1592.00
_exptl_absorpt_coefficient_mu    1.060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_T_max  0.969

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

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            11254
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         3.184
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             2740
_reflns_number_gt                2138
_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          0.0831
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1783
_refine_ls_wR_factor_gt          0.1472
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2740
_refine_ls_number_parameters     231
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0746P)²+22.9016P] 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         0.78
_refine_diff_density_min         -1.55
_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)
;
O O 0.0106 0.0060
;
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)
;
Zn Zn 0.2839 1.4301
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 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)
;

#==============================================================================
# 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
Zn1 Zn 0.500000 0.22671(7) 0.750000 0.0332(3) Uani 1 2 d S T P . .
Cl2 Cl 0.65096(9) 0.20579(12) 0.60424(7) 0.0374(4) Uani 1 1 d . . . . .
O1 O 0.6366(3) 0.2312(5) 0.6820(2) 0.0575(13) Uani 1 1 d . . . . .
O2 O 0.6304(4) 0.3043(5) 0.5605(3) 0.0701(15) Uani 1 1 d . . . . .
O3 O 0.5901(4) 0.1149(5) 0.5829(4) 0.0826(18) Uani 1 1 d . . . . .
O4 O 0.7438(3) 0.1732(5) 0.5941(3) 0.0620(13) Uani 1 1 d . . . . .
N1 N 0.4524(3) 0.3362(4) 0.6603(2) 0.0303(9) Uani 1 1 d . . . . .
N2 N 0.4521(3) 0.6303(4) 0.5883(3) 0.0383(11) Uani 1 1 d . . . . .
H2A H 0.417543 0.674359 0.559372 0.046 Uiso 1 1 calc R U . . .
N3 N 0.4183(3) 0.1125(4) 0.6871(2) 0.0321(10) Uani 1 1 d . . . . .
C1 C 0.4012(3) 0.2800(4) 0.6084(3) 0.0289(11) Uani 1 1 d . . . . .
C2 C 0.3642(4) 0.3401(5) 0.5478(3) 0.0347(12) Uani 1 1 d . . . . .
H2B H 0.328357 0.300406 0.511235 0.042 Uiso 1 1 calc R U . . .
C3 C 0.3794(4) 0.4566(5) 0.5409(3) 0.0369(12) Uani 1 1 d . . . . .
H3A H 0.353196 0.497865 0.500006 0.044 Uiso 1 1 calc R U . . .
C4 C 0.5589(4) 0.7877(5) 0.6057(3) 0.0376(13) Uani 1 1 d . . . . .
H4A H 0.528000 0.831131 0.568092 0.045 Uiso 1 1 calc R U . . .
C5 C 0.6383(4) 0.8306(5) 0.6397(3) 0.0431(14) Uani 1 1 d . . . . .
H5 H 0.662226 0.903260 0.624595 0.052 Uiso 1 1 calc R U . . .
C6 C 0.6827(4) 0.7683(5) 0.6951(3) 0.0415(13) Uani 1 1 d . . . . .
H6 H 0.737686 0.797323 0.717233 0.050 Uiso 1 1 calc R U . . .
C7 C 0.6473(4) 0.6641(5) 0.7184(3) 0.0385(13) Uani 1 1 d . . . . .
H7 H 0.677991 0.622177 0.756886 0.046 Uiso 1 1 calc R U . . .
C8 C 0.5286(4) 0.5044(4) 0.7120(3) 0.0316(12) Uani 1 1 d . . . . .
H8 H 0.582487 0.452178 0.720329 0.038 Uiso 1 1 calc R U . . .
C9 C 0.4327(4) 0.5141(4) 0.5933(3) 0.0314(11) Uani 1 1 d . . . . .
C10 C 0.4699(3) 0.4488(4) 0.6531(3) 0.0289(11) Uani 1 1 d . . . . .
C11 C 0.5249(4) 0.6796(4) 0.6277(3) 0.0335(12) Uani 1 1 d . . . . .
C12 C 0.5664(4) 0.6190(4) 0.6862(3) 0.0328(12) Uani 1 1 d . . . . .
C13 C 0.3867(4) 0.1555(5) 0.6206(3) 0.0327(11) Uani 1 1 d . . . . .
C14 C 0.3429(4) 0.0847(5) 0.5691(3) 0.0370(12) Uani 1 1 d . . . . .
H14 H 0.322577 0.115598 0.522681 0.044 Uiso 1 1 calc R U . . .
C15 C 0.3287(4) -0.0305(5) 0.5850(3) 0.0414(13) Uani 1 1 d . . . . .
H15 H 0.299873 -0.080005 0.549469 0.050 Uiso 1 1 calc R U . . .
C16 C 0.3569(4) -0.0723(5) 0.6533(3) 0.0436(14) Uani 1 1 d . . . . .
H16 H 0.346358 -0.150713 0.666492 0.052 Uiso 1 1 calc R U . . .
C17 C 0.4010(4) 0.0022(5) 0.7022(3) 0.0408(13) Uani 1 1 d . . . . .
H17 H 0.420087 -0.027155 0.749415 0.049 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (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
Zn1 N3 2.097(4) 2_656 ?
Zn1 N3 2.097(4) . ?
Zn1 N1 2.154(4) 2_656 ?
Zn1 N1 2.154(4) . ?
Zn1 O1 2.346(4) 2_656 ?
Zn1 O1 2.346(4) . ?
Cl2 O2 1.413(5) . ?
Cl2 O4 1.417(4) . ?
Cl2 O3 1.424(5) . ?
Cl2 O1 1.444(4) . ?
N1 C10 1.334(6) . ?
N1 C1 1.352(6) . ?
N2 C9 1.376(7) . ?
N2 C11 1.388(7) . ?
N2 H2A 0.8800 . ?
N3 C17 1.329(7) . ?
N3 C13 1.366(7) . ?
C1 C2 1.393(7) . ?
C1 C13 1.472(7) . ?
C2 C3 1.371(8) . ?
C2 H2B 0.9500 . ?
C3 C9 1.382(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.391(8) . ?
C4 C11 1.403(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.382(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.378(8) . ?
C6 H6 0.9500 . ?
C7 C12 1.404(8) . ?
C7 H7 0.9500 . ?
C8 C10 1.495(7) . ?
C8 C12 1.510(7) . ?
C8 C8 1.607(10) 2_656 ?
C8 H8 1.0000 . ?
C9 C10 1.413(7) . ?
C11 C12 1.395(7) . ?
C13 C14 1.383(7) . ?
C14 C15 1.379(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.374(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(8) . ?
C16 H16 0.9500 . ?
C17 H17 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
N3 Zn1 N3 101.9(2) 2_656 . ?
N3 Zn1 N1 78.11(16) 2_656 2_656 ?
N3 Zn1 N1 161.17(16) . 2_656 ?
N3 Zn1 N1 161.17(16) 2_656 . ?
N3 Zn1 N1 78.11(16) . . ?
N1 Zn1 N1 108.0(2) 2_656 . ?
N3 Zn1 O1 102.29(17) 2_656 2_656 ?
N3 Zn1 O1 79.35(16) . 2_656 ?
N1 Zn1 O1 82.25(15) 2_656 2_656 ?
N1 Zn1 O1 96.24(16) . 2_656 ?
N3 Zn1 O1 79.35(16) 2_656 . ?
N3 Zn1 O1 102.29(17) . . ?
N1 Zn1 O1 96.24(16) 2_656 . ?
N1 Zn1 O1 82.25(15) . . ?
O1 Zn1 O1 177.5(3) 2_656 . ?
O2 Cl2 O4 109.8(3) . . ?
O2 Cl2 O3 108.6(4) . . ?
O4 Cl2 O3 111.1(3) . . ?
O2 Cl2 O1 109.9(3) . . ?
O4 Cl2 O1 109.2(3) . . ?
O3 Cl2 O1 108.2(3) . . ?
Cl2 O1 Zn1 129.2(3) . . ?
C10 N1 C1 120.4(4) . . ?
C10 N1 Zn1 126.0(3) . . ?
C1 N1 Zn1 113.6(3) . . ?
C9 N2 C11 121.6(4) . . ?
C9 N2 H2A 119.2 . . ?
C11 N2 H2A 119.2 . . ?
C17 N3 C13 117.7(4) . . ?
C17 N3 Zn1 127.0(4) . . ?
C13 N3 Zn1 115.0(3) . . ?
N1 C1 C2 120.1(5) . . ?
N1 C1 C13 116.5(4) . . ?
C2 C1 C13 123.3(4) . . ?
C3 C2 C1 120.0(5) . . ?
C3 C2 H2B 120.0 . . ?
C1 C2 H2B 120.0 . . ?
C2 C3 C9 120.1(5) . . ?
C2 C3 H3A 120.0 . . ?
C9 C3 H3A 120.0 . . ?
C5 C4 C11 119.3(5) . . ?
C5 C4 H4A 120.3 . . ?
C11 C4 H4A 120.3 . . ?
C6 C5 C4 120.4(5) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C7 C6 C5 120.1(5) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C12 121.0(5) . . ?
C6 C7 H7 119.5 . . ?
C12 C7 H7 119.5 . . ?
C10 C8 C12 111.6(4) . . ?
C10 C8 C8 107.6(5) . 2_656 ?
C12 C8 C8 117.0(3) . 2_656 ?
C10 C8 H8 106.6 . . ?
C12 C8 H8 106.6 . . ?
C8 C8 H8 106.6 2_656 . ?
N2 C9 C3 122.6(5) . . ?
N2 C9 C10 119.6(5) . . ?
C3 C9 C10 117.7(5) . . ?
N1 C10 C9 121.6(5) . . ?
N1 C10 C8 117.3(4) . . ?
C9 C10 C8 121.1(4) . . ?
N2 C11 C12 119.8(5) . . ?
N2 C11 C4 119.6(5) . . ?
C12 C11 C4 120.5(5) . . ?
C11 C12 C7 118.4(5) . . ?
C11 C12 C8 121.0(5) . . ?
C7 C12 C8 120.5(5) . . ?
N3 C13 C14 120.9(5) . . ?
N3 C13 C1 116.0(4) . . ?
C14 C13 C1 123.1(5) . . ?
C15 C14 C13 120.2(5) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 118.7(5) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C15 C16 C17 118.5(5) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
N3 C17 C16 123.8(5) . . ?
N3 C17 H17 118.1 . . ?
C16 C17 H17 118.1 . . ?

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
O2 Cl2 O1 Zn1 83.5(4) . . . . ?
O4 Cl2 O1 Zn1 -156.1(4) . . . . ?
O3 Cl2 O1 Zn1 -35.0(5) . . . . ?
C10 N1 C1 C2 -1.7(7) . . . . ?
Zn1 N1 C1 C2 178.8(4) . . . . ?
C10 N1 C1 C13 179.2(4) . . . . ?
Zn1 N1 C1 C13 -0.3(5) . . . . ?
N1 C1 C2 C3 -0.2(8) . . . . ?
C13 C1 C2 C3 178.8(5) . . . . ?
C1 C2 C3 C9 1.1(8) . . . . ?
C11 C4 C5 C6 -0.9(8) . . . . ?
C4 C5 C6 C7 -1.5(9) . . . . ?
C5 C6 C7 C12 0.5(9) . . . . ?
C11 N2 C9 C3 -161.4(5) . . . . ?
C11 N2 C9 C10 17.2(8) . . . . ?
C2 C3 C9 N2 178.4(5) . . . . ?
C2 C3 C9 C10 -0.2(8) . . . . ?
C1 N1 C10 C9 2.8(7) . . . . ?
Zn1 N1 C10 C9 -177.8(4) . . . . ?
C1 N1 C10 C8 -178.8(4) . . . . ?
Zn1 N1 C10 C8 0.6(6) . . . . ?
N2 C9 C10 N1 179.6(5) . . . . ?
C3 C9 C10 N1 -1.8(8) . . . . ?
N2 C9 C10 C8 1.2(8) . . . . ?
C3 C9 C10 C8 179.8(5) . . . . ?
C12 C8 C10 N1 162.7(4) . . . . ?
C8 C8 C10 N1 -67.6(5) 2_656 . . . ?
C12 C8 C10 C9 -18.9(7) . . . . ?
C8 C8 C10 C9 110.9(4) 2_656 . . . ?
C9 N2 C11 C12 -15.1(8) . . . . ?
C9 N2 C11 C4 161.7(5) . . . . ?
C5 C4 C11 N2 -172.5(5) . . . . ?
C5 C4 C11 C12 4.2(8) . . . . ?
N2 C11 C12 C7 171.6(5) . . . . ?
C4 C11 C12 C7 -5.2(8) . . . . ?
N2 C11 C12 C8 -5.2(8) . . . . ?
C4 C11 C12 C8 178.0(5) . . . . ?
C6 C7 C12 C11 2.8(8) . . . . ?
C6 C7 C12 C8 179.7(5) . . . . ?
C10 C8 C12 C11 20.9(7) . . . . ?
C8 C8 C12 C11 -103.7(7) 2_656 . . . ?
C10 C8 C12 C7 -155.9(5) . . . . ?
C8 C8 C12 C7 79.5(7) 2_656 . . . ?
C17 N3 C13 C14 -3.7(8) . . . . ?
Zn1 N3 C13 C14 171.0(4) . . . . ?
C17 N3 C13 C1 175.6(5) . . . . ?
Zn1 N3 C13 C1 -9.7(6) . . . . ?
N1 C1 C13 N3 6.7(7) . . . . ?
C2 C1 C13 N3 -172.4(5) . . . . ?
N1 C1 C13 C14 -174.1(5) . . . . ?
C2 C1 C13 C14 6.9(8) . . . . ?
N3 C13 C14 C15 1.4(8) . . . . ?
C1 C13 C14 C15 -177.8(5) . . . . ?
C13 C14 C15 C16 1.4(9) . . . . ?
C14 C15 C16 C17 -2.0(9) . . . . ?
C13 N3 C17 C16 3.1(9) . . . . ?
Zn1 N3 C17 C16 -170.8(5) . . . . ?
C15 C16 C17 N3 -0.3(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2 H2A O2 . . 5_666 3.008(7) 0.880 2.265 142.0 no

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


