# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_Ni6Zn_peripheral
_database_code_depnum_ccdc_archive 'CCDC 1853458'
_audit_update_record             
;
2018-09-12 deposited with the CCDC.
2018-09-17 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C109 H128 Cl2 N12 Ni6 O27 Zn'
_chemical_formula_moiety         
'C106 H116 N12 Ni6 O24 Zn 2+, 2(Cl 1-),3(C H4 O)'
_chemical_formula_weight         2526.76
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      cubic
_space_group_name_H-M_alt        'P a -3'
_space_group_name_Hall           '-P 2ac 2ab 3'
_space_group_IT_number           205
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2+X,1/2-Y,-Z
3 -X,1/2+Y,1/2-Z
4 1/2-X,-Y,1/2+Z
5 +Z,+X,+Y
6 1/2+Z,1/2-X,-Y
7 -Z,1/2+X,1/2-Y
8 1/2-Z,-X,1/2+Y
9 +Y,+Z,+X
10 1/2+Y,1/2-Z,-X
11 -Y,1/2+Z,1/2-X
12 1/2-Y,-Z,1/2+X
13 -X,-Y,-Z
14 -1/2-X,-1/2+Y,+Z
15 +X,-1/2-Y,-1/2+Z
16 -1/2+X,+Y,-1/2-Z
17 -Z,-X,-Y
18 -1/2-Z,-1/2+X,+Y
19 +Z,-1/2-X,-1/2+Y
20 -1/2+Z,+X,-1/2-Y
21 -Y,-Z,-X
22 -1/2-Y,-1/2+Z,+X
23 +Y,-1/2-Z,-1/2+X
24 -1/2+Y,+Z,-1/2-X
#------------------------------------------------------------------------------
_cell_length_a                   22.6686(17)
_cell_length_b                   22.6686(17)
_cell_length_c                   22.6686(17)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     11648.6(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1907
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      25.56
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5256.00
_exptl_absorpt_coefficient_mu    1.273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45i (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_T_max  1.000

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

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB mini II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            16139
_diffrn_reflns_av_R_equivalents  0.1336
_diffrn_reflns_theta_max         24.987
_diffrn_reflns_theta_min         2.009
_diffrn_reflns_theta_full        24.987
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             3429
_reflns_number_gt                1881
_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).
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  0.000  0.000  0.500        97        17 ' '
   2  0.000  0.500  0.000        97        17 ' '
   3  0.500  0.000  0.000        97        17 ' '
   4  0.500  0.500  0.500        97        17 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details                           ?

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1378
_refine_ls_R_factor_gt           0.0710
_refine_ls_wR_factor_ref         0.2507
_refine_ls_wR_factor_gt          0.1864
_refine_ls_number_restraints     12
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7710
_refine_ls_number_parameters     257
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1292P)²+9.5732P] 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         0.77
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ni Ni 0.3393 1.1124
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
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 0.60197(4) 0.50396(4) 0.08904(4) 0.0508(4) Uani 0.1667 1 d . . P . .
Ni1 Ni 0.60197(4) 0.50396(4) 0.08904(4) 0.0508(4) Uani 0.8333 1 d . . P . .
Ni2 Ni 0.5000 0.5000 0.0000 0.0479(6) Uani 1 6 d S T P . .
Cl1 Cl 0.40721(8) 0.40721(8) 0.40721(8) 0.0557(8) Uani 1 3 d S T P . .
O1 O 0.6185(2) 0.5525(2) 0.1738(2) 0.0622(14) Uani 1 1 d . . . . .
O2 O 0.5530(2) 0.4646(2) 0.1497(2) 0.0536(12) Uani 1 1 d . . . . .
O3 O 0.4614(2) 0.3948(2) 0.1788(2) 0.0593(13) Uani 1 1 d . . . . .
O4A O 0.5578(12) 0.4401(11) 0.0377(11) 0.062(7) Uani 0.6667 1 d . U P A 1
O4B O 0.5638(18) 0.4479(17) 0.0376(15) 0.024(6) Uani 0.3333 1 d . U P A 2
H4B H 0.5885 0.4254 0.0238 0.029 Uiso 0.3333 1 calc R U P A 2
O5 O 0.6298(12) 0.3604(11) -0.0298(12) 0.149(9) Uani 0.3333 1 d . . P B 2
H5S H 0.6426 0.3921 -0.0417 0.179 Uiso 0.3333 1 calc R U P B 2
N1 N 0.4391(3) 0.3848(3) 0.2718(3) 0.0655(18) Uani 1 1 d . . . . .
H1 H 0.4444 0.3948 0.3080 0.079 Uiso 1 1 calc R U . . .
N2 N 0.3806(4) 0.2382(3) 0.2298(4) 0.084(2) Uani 1 1 d . . . . .
C1 C 0.6607(4) 0.5972(4) 0.1839(4) 0.076(2) Uani 1 1 d . . . . .
H1A H 0.6890 0.5837 0.2124 0.091 Uiso 1 1 calc R U . . .
H1B H 0.6413 0.6318 0.1987 0.091 Uiso 1 1 calc R U . . .
H1C H 0.6805 0.6065 0.1477 0.091 Uiso 1 1 calc R U . . .
C2 C 0.5854(3) 0.5316(3) 0.2204(3) 0.057(2) Uani 1 1 d . . . . .
C3 C 0.5873(4) 0.5525(4) 0.2761(3) 0.069(2) Uani 1 1 d . . . . .
H3 H 0.6127 0.5831 0.2861 0.083 Uiso 1 1 calc R U . . .
C4 C 0.5501(4) 0.5271(4) 0.3182(4) 0.083(3) Uani 1 1 d . . . . .
H4 H 0.5509 0.5408 0.3569 0.099 Uiso 1 1 calc R U . . .
C5 C 0.5130(4) 0.4828(4) 0.3030(3) 0.070(2) Uani 1 1 d . . . . .
H5 H 0.4884 0.4670 0.3318 0.084 Uiso 1 1 calc R U . . .
C6 C 0.5104(3) 0.4597(3) 0.2457(3) 0.0503(17) Uani 1 1 d . . . . .
C7 C 0.5483(3) 0.4836(3) 0.2040(3) 0.0501(17) Uani 1 1 d . . . . .
C8 C 0.4696(3) 0.4120(3) 0.2301(3) 0.0547(19) Uani 1 1 d . . . . .
C9 C 0.3969(4) 0.3386(4) 0.2581(4) 0.074(2) Uani 1 1 d . . . . .
H9A H 0.3754 0.3493 0.2227 0.089 Uiso 1 1 calc R U . . .
H9B H 0.3687 0.3354 0.2902 0.089 Uiso 1 1 calc R U . . .
C10 C 0.4259(4) 0.2797(4) 0.2489(4) 0.081(3) Uani 1 1 d . . . . .
H10A H 0.4565 0.2829 0.2191 0.098 Uiso 1 1 calc R U . . .
H10B H 0.4439 0.2663 0.2853 0.098 Uiso 1 1 calc R U . . .
C11 C 0.3842(4) 0.2178(4) 0.1785(5) 0.080(3) Uani 1 1 d . . . . .
H11 H 0.4164 0.2292 0.1559 0.096 Uiso 1 1 calc R U . . .
C12 C 0.3419(5) 0.1775(4) 0.1514(4) 0.078(3) Uani 1 1 d . . . . .
C13 C 0.3539(6) 0.1528(5) 0.0965(5) 0.114(4) Uani 1 1 d . . . . .
H13 H 0.3882 0.1626 0.0763 0.137 Uiso 1 1 calc R U . . .
C14 C 0.3142(9) 0.1137(6) 0.0728(6) 0.156(6) Uani 1 1 d . . . . .
H14 H 0.3217 0.0977 0.0358 0.187 Uiso 1 1 calc R U . . .
C15 C 0.2634(7) 0.0975(6) 0.1024(7) 0.134(5) Uani 1 1 d . . . . .
H15 H 0.2373 0.0706 0.0858 0.161 Uiso 1 1 calc R U . . .
C16 C 0.2524(5) 0.1215(6) 0.1563(6) 0.110(3) Uani 1 1 d . . . . .
H16 H 0.2188 0.1103 0.1770 0.132 Uiso 1 1 calc R U . . .
C17 C 0.2905(5) 0.1622(4) 0.1804(4) 0.087(3) Uani 1 1 d . . . . .
H17 H 0.2816 0.1794 0.2165 0.104 Uiso 1 1 calc R U . . .
C18 C 0.5962(5) 0.4009(4) 0.0048(4) 0.054(3) Uani 0.6667 1 d . . P A 1
H18A H 0.6261 0.3856 0.0306 0.064 Uiso 0.6667 1 calc R U P A 1
H18B H 0.6145 0.4223 -0.0269 0.064 Uiso 0.6667 1 calc R U P A 1
H18C H 0.5735 0.3689 -0.0111 0.064 Uiso 0.6667 1 calc R U P A 1
C19 C 0.6693(18) 0.3351(17) 0.0033(16) 0.149(9) Uani 0.3333 1 d . . P B 2
H19A H 0.7033 0.3601 0.0064 0.179 Uiso 0.3333 1 calc R U P B 2
H19B H 0.6805 0.2980 -0.0138 0.179 Uiso 0.3333 1 calc R U P B 2
H19C H 0.6531 0.3284 0.0419 0.179 Uiso 0.3333 1 calc R U P B 2


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.4'

#==============================================================================
# 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 O4B 1.93(5) . ?
Zn1 O2 1.971(4) 20_656 ?
Zn1 O2 1.979(4) . ?
Zn1 O4A 2.01(3) 20_656 ?
Zn1 O3 2.024(5) 20_656 ?
Zn1 O4A 2.11(3) . ?
Zn1 O4B 2.16(4) 20_656 ?
Zn1 O1 2.244(5) . ?
Zn1 Ni2 3.0701(9) . ?
Zn1 Zn1 3.0768(9) 20_656 ?
Zn1 Ni1 3.0768(9) 20_656 ?
Zn1 Zn1 3.0769(9) 23_565 ?
Ni2 O4B 2.05(3) 20_656 ?
Ni2 O4B 2.05(3) 8_564 ?
Ni2 O4B 2.05(3) 13_665 ?
Ni2 O4B 2.05(3) 23_565 ?
Ni2 O4B 2.05(3) 11_655 ?
Ni2 O4B 2.05(3) . ?
Ni2 O4A 2.07(2) . ?
Ni2 O4A 2.07(2) 20_656 ?
Ni2 O4A 2.07(2) 8_564 ?
Ni2 O4A 2.07(2) 23_565 ?
Ni2 O4A 2.07(2) 11_655 ?
Ni2 O4A 2.07(2) 13_665 ?
O1 C2 1.381(8) . ?
O1 C1 1.414(8) . ?
O2 C7 1.308(8) . ?
O2 Ni1 1.971(4) 23_565 ?
O2 Zn1 1.971(4) 23_565 ?
O3 C8 1.242(8) . ?
O3 Ni1 2.024(5) 23_565 ?
O3 Zn1 2.024(5) 23_565 ?
O4A C18 1.45(3) . ?
O4A Ni1 2.01(3) 23_565 ?
O4A Zn1 2.01(3) 23_565 ?
O4B Ni1 2.16(4) 23_565 ?
O4B Zn1 2.16(4) 23_565 ?
O4B H4B 0.8200 . ?
O5 C19 1.30(3) . ?
O5 H5S 0.8200 . ?
N1 C8 1.324(9) . ?
N1 C9 1.452(9) . ?
N1 H1 0.8600 . ?
N2 C11 1.255(10) . ?
N2 C10 1.459(11) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.348(9) . ?
C2 C7 1.424(10) . ?
C3 C4 1.398(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.355(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.401(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.388(9) . ?
C6 C8 1.466(10) . ?
C9 C10 1.502(11) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.459(13) . ?
C11 H11 0.9300 . ?
C12 C17 1.382(13) . ?
C12 C13 1.391(13) . ?
C13 C14 1.372(16) . ?
C13 H13 0.9300 . ?
C14 C15 1.382(18) . ?
C14 H14 0.9300 . ?
C15 C16 1.359(16) . ?
C15 H15 0.9300 . ?
C16 C17 1.377(14) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?

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
O4B Zn1 O2 104.2(11) . 20_656 ?
O4B Zn1 O2 82.6(11) . . ?
O2 Zn1 O2 172.09(12) 20_656 . ?
O2 Zn1 O4A 81.5(8) 20_656 20_656 ?
O2 Zn1 O4A 95.5(8) . 20_656 ?
O4B Zn1 O3 100.4(10) . 20_656 ?
O2 Zn1 O3 84.8(2) 20_656 20_656 ?
O2 Zn1 O3 98.2(2) . 20_656 ?
O4A Zn1 O3 166.3(8) 20_656 20_656 ?
O2 Zn1 O4A 107.9(7) 20_656 . ?
O2 Zn1 O4A 78.9(7) . . ?
O4A Zn1 O4A 83.7(13) 20_656 . ?
O3 Zn1 O4A 100.4(7) 20_656 . ?
O4B Zn1 O4B 82.9(17) . 20_656 ?
O2 Zn1 O4B 77.1(12) 20_656 20_656 ?
O2 Zn1 O4B 100.0(12) . 20_656 ?
O3 Zn1 O4B 161.9(12) 20_656 20_656 ?
O4B Zn1 O1 156.1(12) . . ?
O2 Zn1 O1 99.24(19) 20_656 . ?
O2 Zn1 O1 73.72(18) . . ?
O4A Zn1 O1 96.0(7) 20_656 . ?
O3 Zn1 O1 86.33(19) 20_656 . ?
O4A Zn1 O1 152.5(7) . . ?
O4B Zn1 O1 97.8(9) 20_656 . ?
O4B Zn1 Ni2 41.0(9) . . ?
O2 Zn1 Ni2 91.37(14) 20_656 . ?
O2 Zn1 Ni2 91.22(13) . . ?
O4A Zn1 Ni2 42.0(7) 20_656 . ?
O3 Zn1 Ni2 138.79(14) 20_656 . ?
O4A Zn1 Ni2 42.2(6) . . ?
O4B Zn1 Ni2 41.9(8) 20_656 . ?
O1 Zn1 Ni2 134.61(14) . . ?
O4B Zn1 Zn1 91.1(9) . 20_656 ?
O2 Zn1 Zn1 38.94(13) 20_656 20_656 ?
O2 Zn1 Zn1 138.41(14) . 20_656 ?
O4A Zn1 Zn1 43.0(8) 20_656 20_656 ?
O3 Zn1 Zn1 123.39(15) 20_656 20_656 ?
O4A Zn1 Zn1 94.1(6) . 20_656 ?
O4B Zn1 Zn1 38.5(12) 20_656 20_656 ?
O1 Zn1 Zn1 104.39(14) . 20_656 ?
Ni2 Zn1 Zn1 59.929(1) . 20_656 ?
O4B Zn1 Ni1 91.1(9) . 20_656 ?
O2 Zn1 Ni1 38.94(13) 20_656 20_656 ?
O2 Zn1 Ni1 138.41(14) . 20_656 ?
O4A Zn1 Ni1 43.0(8) 20_656 20_656 ?
O3 Zn1 Ni1 123.39(15) 20_656 20_656 ?
O4A Zn1 Ni1 94.1(6) . 20_656 ?
O4B Zn1 Ni1 38.5(12) 20_656 20_656 ?
O1 Zn1 Ni1 104.39(14) . 20_656 ?
Ni2 Zn1 Ni1 59.929(1) . 20_656 ?
Zn1 Zn1 Ni1 0.00(5) 20_656 20_656 ?
O4B Zn1 Zn1 44.1(11) . 23_565 ?
O2 Zn1 Zn1 147.29(14) 20_656 23_565 ?
O2 Zn1 Zn1 38.76(13) . 23_565 ?
O4A Zn1 Zn1 85.6(8) 20_656 23_565 ?
O3 Zn1 Zn1 106.07(15) 20_656 23_565 ?
O4A Zn1 Zn1 40.5(7) . 23_565 ?
O4B Zn1 Zn1 88.8(10) 20_656 23_565 ?
O1 Zn1 Zn1 111.98(13) . 23_565 ?
Ni2 Zn1 Zn1 59.927(1) . 23_565 ?
Zn1 Zn1 Zn1 119.425(9) 20_656 23_565 ?
Ni1 Zn1 Zn1 119.4 20_656 23_565 ?
O4B Ni2 O4B 180.0(18) 20_656 8_564 ?
O4B Ni2 O4B 97.3(14) 20_656 13_665 ?
O4B Ni2 O4B 82.7(14) 8_564 13_665 ?
O4B Ni2 O4B 97.3(14) 20_656 23_565 ?
O4B Ni2 O4B 82.7(14) 8_564 23_565 ?
O4B Ni2 O4B 97.3(14) 13_665 23_565 ?
O4B Ni2 O4B 82.7(14) 20_656 11_655 ?
O4B Ni2 O4B 97.3(14) 8_564 11_655 ?
O4B Ni2 O4B 82.7(14) 13_665 11_655 ?
O4B Ni2 O4B 180(2) 23_565 11_655 ?
O4B Ni2 O4B 82.7(14) 20_656 . ?
O4B Ni2 O4B 97.3(14) 8_564 . ?
O4B Ni2 O4B 180.0(17) 13_665 . ?
O4B Ni2 O4B 82.7(14) 23_565 . ?
O4B Ni2 O4B 97.3(14) 11_655 . ?
O4A Ni2 O4A 83.3(10) . 20_656 ?
O4A Ni2 O4A 96.7(10) . 8_564 ?
O4A Ni2 O4A 180.0(15) 20_656 8_564 ?
O4A Ni2 O4A 83.3(10) . 23_565 ?
O4A Ni2 O4A 96.7(10) 20_656 23_565 ?
O4A Ni2 O4A 83.3(10) 8_564 23_565 ?
O4A Ni2 O4A 96.7(10) . 11_655 ?
O4A Ni2 O4A 83.3(10) 20_656 11_655 ?
O4A Ni2 O4A 96.7(10) 8_564 11_655 ?
O4A Ni2 O4A 180.0(17) 23_565 11_655 ?
O4A Ni2 O4A 180.0 . 13_665 ?
O4A Ni2 O4A 96.7(10) 20_656 13_665 ?
O4A Ni2 O4A 83.3(10) 8_564 13_665 ?
O4A Ni2 O4A 96.7(10) 23_565 13_665 ?
O4A Ni2 O4A 83.3(10) 11_655 13_665 ?
C2 O1 C1 119.3(6) . . ?
C2 O1 Zn1 113.4(4) . . ?
C1 O1 Zn1 127.1(4) . . ?
C7 O2 Ni1 132.3(4) . 23_565 ?
C7 O2 Zn1 132.3(4) . 23_565 ?
Ni1 O2 Zn1 0.0 23_565 23_565 ?
C7 O2 Zn1 123.5(4) . . ?
Ni1 O2 Zn1 102.3 23_565 . ?
Zn1 O2 Zn1 102.3(2) 23_565 . ?
C8 O3 Ni1 132.7(5) . 23_565 ?
C8 O3 Zn1 132.7(5) . 23_565 ?
Ni1 O3 Zn1 0.0 23_565 23_565 ?
C18 O4A Ni1 122.4(15) . 23_565 ?
C18 O4A Zn1 122.4(15) . 23_565 ?
Ni1 O4A Zn1 0.0 23_565 23_565 ?
C18 O4A Ni2 124.7(16) . . ?
Ni1 O4A Ni2 97.5(11) 23_565 . ?
Zn1 O4A Ni2 97.5(11) 23_565 . ?
C18 O4A Zn1 114.7(16) . . ?
Ni1 O4A Zn1 96.5 23_565 . ?
Zn1 O4A Zn1 96.5(11) 23_565 . ?
Ni2 O4A Zn1 94.5(10) . . ?
Zn1 O4B Ni2 100.8(17) . . ?
Zn1 O4B Ni1 97.4 . 23_565 ?
Ni2 O4B Ni1 93.5(16) . 23_565 ?
Zn1 O4B Zn1 97.4(15) . 23_565 ?
Ni2 O4B Zn1 93.5(16) . 23_565 ?
Ni1 O4B Zn1 0.0 23_565 23_565 ?
Zn1 O4B H4B 109.5 . . ?
Ni2 O4B H4B 132.9 . . ?
Ni1 O4B H4B 116.5 23_565 . ?
Zn1 O4B H4B 116.5 23_565 . ?
C19 O5 H5S 109.5 . . ?
C8 N1 C9 121.9(7) . . ?
C8 N1 H1 119.1 . . ?
C9 N1 H1 119.1 . . ?
C11 N2 C10 117.9(8) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 O1 125.3(7) . . ?
C3 C2 C7 122.2(7) . . ?
O1 C2 C7 112.4(6) . . ?
C2 C3 C4 118.4(8) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C5 C4 C3 120.3(8) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 122.6(7) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C7 C6 C5 117.4(7) . . ?
C7 C6 C8 120.9(6) . . ?
C5 C6 C8 121.7(7) . . ?
O2 C7 C6 124.3(6) . . ?
O2 C7 C2 116.7(6) . . ?
C6 C7 C2 118.9(6) . . ?
O3 C8 N1 116.4(7) . . ?
O3 C8 C6 123.5(7) . . ?
N1 C8 C6 120.1(7) . . ?
N1 C9 C10 112.5(7) . . ?
N1 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
N1 C9 H9B 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
N2 C10 C9 107.8(7) . . ?
N2 C10 H10A 110.1 . . ?
C9 C10 H10A 110.1 . . ?
N2 C10 H10B 110.1 . . ?
C9 C10 H10B 110.1 . . ?
H10A C10 H10B 108.5 . . ?
N2 C11 C12 125.4(9) . . ?
N2 C11 H11 117.3 . . ?
C12 C11 H11 117.3 . . ?
C17 C12 C13 119.3(10) . . ?
C17 C12 C11 120.7(10) . . ?
C13 C12 C11 120.0(10) . . ?
C14 C13 C12 118.7(12) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C15 121.9(13) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C16 C15 C14 118.8(13) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C15 C16 C17 120.6(12) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C12 120.6(10) . . ?
C16 C17 H17 119.7 . . ?
C12 C17 H17 119.7 . . ?
O4A C18 H18A 109.5 . . ?
O4A C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O4A C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O5 C19 H19A 109.5 . . ?
O5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 O1 C2 C3 3.9(11) . . . . ?
Zn1 O1 C2 C3 179.4(7) . . . . ?
C1 O1 C2 C7 -175.3(6) . . . . ?
Zn1 O1 C2 C7 0.2(7) . . . . ?
O1 C2 C3 C4 178.9(7) . . . . ?
C7 C2 C3 C4 -2.0(13) . . . . ?
C2 C3 C4 C5 -0.3(14) . . . . ?
C3 C4 C5 C6 0.9(14) . . . . ?
C4 C5 C6 C7 0.9(12) . . . . ?
C4 C5 C6 C8 -179.5(8) . . . . ?
Ni1 O2 C7 C6 12.9(10) 23_565 . . . ?
Zn1 O2 C7 C6 12.9(10) 23_565 . . . ?
Zn1 O2 C7 C6 174.2(5) . . . . ?
Ni1 O2 C7 C2 -167.6(5) 23_565 . . . ?
Zn1 O2 C7 C2 -167.6(5) 23_565 . . . ?
Zn1 O2 C7 C2 -6.3(9) . . . . ?
C5 C6 C7 O2 176.4(7) . . . . ?
C8 C6 C7 O2 -3.3(11) . . . . ?
C5 C6 C7 C2 -3.1(10) . . . . ?
C8 C6 C7 C2 177.3(6) . . . . ?
C3 C2 C7 O2 -175.7(7) . . . . ?
O1 C2 C7 O2 3.5(9) . . . . ?
C3 C2 C7 C6 3.8(11) . . . . ?
O1 C2 C7 C6 -177.0(6) . . . . ?
Ni1 O3 C8 N1 -168.9(5) 23_565 . . . ?
Zn1 O3 C8 N1 -168.9(5) 23_565 . . . ?
Ni1 O3 C8 C6 11.1(11) 23_565 . . . ?
Zn1 O3 C8 C6 11.1(11) 23_565 . . . ?
C9 N1 C8 O3 -1.8(11) . . . . ?
C9 N1 C8 C6 178.2(7) . . . . ?
C7 C6 C8 O3 -8.5(11) . . . . ?
C5 C6 C8 O3 171.9(7) . . . . ?
C7 C6 C8 N1 171.6(7) . . . . ?
C5 C6 C8 N1 -8.1(11) . . . . ?
C8 N1 C9 C10 81.5(10) . . . . ?
C11 N2 C10 C9 114.0(9) . . . . ?
N1 C9 C10 N2 -174.5(7) . . . . ?
C10 N2 C11 C12 -177.7(8) . . . . ?
N2 C11 C12 C17 5.1(14) . . . . ?
N2 C11 C12 C13 -172.9(10) . . . . ?
C17 C12 C13 C14 0.0(17) . . . . ?
C11 C12 C13 C14 178.0(11) . . . . ?
C12 C13 C14 C15 -1(2) . . . . ?
C13 C14 C15 C16 1(2) . . . . ?
C14 C15 C16 C17 1(2) . . . . ?
C15 C16 C17 C12 -2.6(18) . . . . ?
C13 C12 C17 C16 2.0(15) . . . . ?
C11 C12 C17 C16 -176.1(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
O4B H4B O5 . . . 2.92(5) 0.820 2.128 161.8 no
N1 H1 Cl1 . . . 3.194(6) 0.860 2.417 150.4 no

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





#==============================================================================
#     End of CIF
#==============================================================================
