# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_CFA-7
_database_code_depnum_ccdc_archive 'CCDC 1062243'
_audit_update_record             
;
2015-04-28 deposited with the CCDC.
2015-06-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C66 H53.3 Cl3.11 N30 O2.65 Zn5, Cl0.89 29.25(C3H7NO)'
_chemical_formula_sum            'C307.5 H516.10 Cl8 N118.50 O63.80 Zn10'
_chemical_formula_weight         7831.59

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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'R -3 m'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'

_cell_length_a                   28.764(4)
_cell_length_b                   28.764(4)
_cell_length_c                   69.369(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     49703(12)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9694
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      25.01

_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_size_max          0.044
_exptl_crystal_size_mid          0.039
_exptl_crystal_size_min          0.036
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             24822
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6153
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            200917
_diffrn_reflns_av_R_equivalents  0.1992
_diffrn_reflns_av_sigmaI/netI    0.1126
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -81
_diffrn_reflns_limit_l_max       80
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         25.06
_reflns_number_total             10406
_reflns_number_gt                5964
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Diamond
_computing_publication_material  Word

_refine_special_details          SQUEEZE
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 0.363 -0.008 0.001 28697 6728 ' '
2 0.000 0.000 0.500 396 126 ' '
3 0.667 0.333 0.833 398 127 ' '
4 0.333 0.667 0.167 398 127 ' '
_platon_squeeze_details          
;                           
The unit cell contains disordered 5.34 Cl- ions and 175 DMF 
molecules which have been treated as a diffuse 
contribution to the overall scattering 
without specific atom positions by SQUEEZE/PLATON
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1685P)²+472.8034P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10406
_refine_ls_number_parameters     453
_refine_ls_number_restraints     264
_refine_ls_R_factor_all          0.2354
_refine_ls_R_factor_gt           0.1299
_refine_ls_wR_factor_ref         0.3676
_refine_ls_wR_factor_gt          0.3042
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.122
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.3333 0.6667 0.58021(3) 0.0297(6) Uani 1 6 d S . .
Zn2 Zn 0.40209(3) 0.59791(3) 0.56221(2) 0.0476(5) Uani 1 2 d S . .
Zn3 Zn 0.3333 0.6667 0.63418(5) 0.0634(9) Uani 1 6 d S . .
Zn4 Zn 0.13582(6) 0.06791(3) 0.42792(2) 0.0408(4) Uani 1 2 d S . .
Zn5 Zn 0.0000 0.0000 0.41054(3) 0.0287(6) Uani 1 6 d S . .
Zn6 Zn 0.0000 0.0000 0.35670(4) 0.0489(7) Uani 1 6 d SD . .
Cl1 Cl 0.44143(11) 0.55857(11) 0.55259(11) 0.153(3) Uani 1 2 d S . .
Cl2 Cl 0.21534(15) 0.10767(8) 0.43886(7) 0.0885(14) Uani 1 2 d S . .
N1 N 0.3238(3) 0.5704(3) 0.55514(8) 0.0321(13) Uani 1 1 d . . .
N2 N 0.29753(19) 0.5951(4) 0.56142(14) 0.040(3) Uani 1 2 d S . .
N3 N 0.39471(18) 0.60529(18) 0.59085(12) 0.0321(13) Uani 1 2 d S . .
N4 N 0.3689(2) 0.6311(2) 0.59777(16) 0.070(3) Uani 1 2 d SU . .
N5 N 0.3682(2) 0.6318(2) 0.61633(19) 0.088(4) Uani 1 2 d SU . .
N6 N 0.2494(3) 0.4026(3) 0.51910(12) 0.057(2) Uani 1 1 d . . .
N7 N 0.1726(3) 0.2473(3) 0.47978(12) 0.055(2) Uani 1 1 d . . .
N8 N 0.0858(3) 0.0946(3) 0.43556(10) 0.0354(16) Uani 1 1 d U . .
N9 N 0.03572(17) 0.0714(3) 0.42894(13) 0.029(2) Uani 1 2 d SU . .
N10 N 0.1177(4) 0.0589(2) 0.39920(14) 0.047(3) Uani 1 2 d SU . .
N11 N 0.0701(4) 0.03507(18) 0.39231(14) 0.039(2) Uani 1 2 d SU . .
N12 N 0.0704(4) 0.03522(19) 0.37351(16) 0.051(3) Uani 1 2 d SU . .
C1 C 0.2878(3) 0.5267(3) 0.54531(15) 0.049(2) Uani 1 1 d U . .
C2 C 0.2941(4) 0.4865(4) 0.53657(15) 0.059(2) Uani 1 1 d U . .
H2 H 0.3273 0.4868 0.5368 0.071 Uiso 1 1 calc R . .
C3 C 0.2476(3) 0.4449(4) 0.52732(15) 0.056(2) Uani 1 1 d U . .
C4 C 0.2067(3) 0.3644(3) 0.51145(13) 0.042(2) Uani 1 1 d U . .
C5 C 0.2142(3) 0.3187(3) 0.50283(14) 0.047(2) Uani 1 1 d U . .
C6 C 0.2150(4) 0.2840(4) 0.52009(15) 0.061(3) Uani 1 1 d U . .
H6A H 0.2448 0.3067 0.5288 0.092 Uiso 1 1 calc R . .
H6B H 0.2198 0.2548 0.5152 0.092 Uiso 1 1 calc R . .
H6C H 0.1811 0.2690 0.5272 0.092 Uiso 1 1 calc R . .
C7 C 0.2652(3) 0.3420(3) 0.49079(14) 0.051(2) Uani 1 1 d U . .
H7A H 0.2960 0.3664 0.4987 0.076 Uiso 1 1 calc R . .
H7B H 0.2621 0.3617 0.4798 0.076 Uiso 1 1 calc R . .
H7C H 0.2704 0.3128 0.4861 0.076 Uiso 1 1 calc R . .
C8 C 0.1667(3) 0.2815(3) 0.49051(14) 0.045(2) Uani 1 1 d U . .
C9 C 0.1321(3) 0.2120(4) 0.46847(15) 0.053(2) Uani 1 1 d U . .
C10 C 0.1367(3) 0.1737(4) 0.45786(14) 0.052(2) Uani 1 1 d U . .
H10 H 0.1693 0.1728 0.4577 0.062 Uiso 1 1 calc R . .
C11 C 0.0931(3) 0.1372(3) 0.44755(13) 0.042(2) Uani 1 1 d U . .
C12 C 0.1220(5) 0.0610(3) 0.3677(2) 0.080(4) Uani 1 2 d SDU . .
C13 C 0.1553(5) 0.0776(3) 0.3844(2) 0.078(4) Uani 1 2 d SDU . .
C14 C 0.2104(6) 0.1198(7) 0.3833(2) 0.073(5) Uani 0.50 1 d PDU . -1
H14 H 0.2317 0.1328 0.3946 0.088 Uiso 0.50 1 calc PR . -1
C15 C 0.2310(7) 0.1404(8) 0.3658(3) 0.068(5) Uani 0.50 1 d PDU . -1
C16 C 0.1980(6) 0.1252(8) 0.3481(3) 0.063(4) Uani 0.50 1 d PDU . -1
C17 C 0.1443(6) 0.0916(8) 0.3486(2) 0.066(5) Uani 0.50 1 d PDU . -1
H17 H 0.1218 0.0870 0.3379 0.079 Uiso 0.50 1 calc PR . -1
N13 N 0.2868(6) 0.1725(7) 0.3652(2) 0.064(5) Uani 0.50 1 d PD . -1
N14 N 0.2218(7) 0.1436(8) 0.3309(2) 0.074(6) Uani 0.50 1 d PD . -1
N15 N 0.4837(7) 0.5943(8) 0.6589(2) 0.066(4) Uani 0.50 1 d P A -1
N16 N 0.5141(7) 0.5598(8) 0.6263(2) 0.066(4) Uani 0.50 1 d P A -1
C18 C 0.3704(8) 0.2319(12) 0.3482(3) 0.080(5) Uani 0.50 1 d PDU . -1
C19 C 0.3767(10) 0.2868(11) 0.3552(3) 0.096(6) Uani 0.50 1 d PU . -1
H19A H 0.4149 0.3138 0.3559 0.144 Uiso 0.50 1 calc PR . -1
H19B H 0.3606 0.2820 0.3680 0.144 Uiso 0.50 1 calc PR . -1
H19C H 0.3586 0.2985 0.3461 0.144 Uiso 0.50 1 calc PR . -1
C20 C 0.3962(7) 0.2097(14) 0.3616(3) 0.093(7) Uani 0.50 1 d PU . -1
H20A H 0.4353 0.2316 0.3606 0.140 Uiso 0.50 1 calc PR . -1
H20B H 0.3848 0.1726 0.3579 0.140 Uiso 0.50 1 calc PR . -1
H20C H 0.3851 0.2105 0.3749 0.140 Uiso 0.50 1 calc PR . -1
C21 C 0.2796(8) 0.1850(12) 0.3314(3) 0.090(5) Uani 0.50 1 d PDU . -1
C22 C 0.2715(7) 0.1604(11) 0.2951(3) 0.110(8) Uani 0.50 1 d PU . -1
H22A H 0.2753 0.1289 0.2974 0.165 Uiso 0.50 1 calc PR . -1
H22B H 0.2878 0.1766 0.2827 0.165 Uiso 0.50 1 calc PR . -1
H22C H 0.2334 0.1496 0.2950 0.165 Uiso 0.50 1 calc PR . -1
C23 C 0.2984(8) 0.1993(13) 0.3104(3) 0.094(6) Uani 0.50 1 d PDU . -1
C24 C 0.4285(6) 0.6080(6) 0.6061(2) 0.040(3) Uani 0.50 1 d PU A -1
C25 C 0.4171(6) 0.6289(7) 0.6222(2) 0.038(3) Uani 0.50 1 d PU A -1
C26 C 0.4366(7) 0.6261(7) 0.6401(2) 0.039(3) Uani 0.50 1 d PU A -1
H26 H 0.4287 0.6402 0.6512 0.046 Uiso 0.50 1 calc PR A -1
C27 C 0.4673(7) 0.6031(7) 0.6414(2) 0.038(3) Uani 0.50 1 d PU A -1
C28 C 0.4808(7) 0.5818(7) 0.6241(2) 0.042(3) Uani 0.50 1 d PU A -1
C29 C 0.5336(9) 0.5623(10) 0.6448(3) 0.071(6) Uani 0.50 1 d PU A -1
C30 C 0.5131(9) 0.5725(9) 0.6601(3) 0.066(5) Uani 0.50 1 d PU A -1
C31 C 0.4607(6) 0.5851(7) 0.6064(2) 0.042(3) Uani 0.50 1 d PU A -1
H31 H 0.4688 0.5723 0.5950 0.051 Uiso 0.50 1 calc PR A -1
C32 C 0.3086(8) 0.1940(11) 0.3488(3) 0.084(5) Uani 0.50 1 d PDU . -1
C33 C 0.2894(9) 0.2472(13) 0.3053(4) 0.117(7) Uani 0.50 1 d PU . -1
H33A H 0.3157 0.2794 0.3123 0.175 Uiso 0.50 1 calc PR . .
H33B H 0.2531 0.2382 0.3091 0.175 Uiso 0.50 1 calc PR . .
H33C H 0.2940 0.2539 0.2914 0.175 Uiso 0.50 1 calc PR . .
O1 O 0.4032(10) 0.7016(5) 0.6502(2) 0.252(13) Uani 1 2 d S . .
O2 O 0.0319(4) -0.0319(4) 0.3371(3) 0.122(8) Uani 0.760(15) 2 d SPD B 1
Cl3 Cl 0.0000 0.0000 0.3285(3) 0.0885(14) Uani 0.240(15) 6 d SPD B 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 2.150(10) . ?
Zn1 N4 2.150(10) 3_565 ?
Zn1 N4 2.151(11) 2_665 ?
Zn1 N2 2.209(9) 3_565 ?
Zn1 N2 2.209(9) . ?
Zn1 N2 2.209(10) 2_665 ?
Zn2 N3 2.021(8) . ?
Zn2 N1 2.039(6) 22_665 ?
Zn2 N1 2.039(6) . ?
Zn2 Cl1 2.070(6) . ?
Zn3 O1 2.06(2) 3_565 ?
Zn3 O1 2.06(2) 2_665 ?
Zn3 O1 2.06(2) . ?
Zn3 N5 2.134(13) 2_665 ?
Zn3 N5 2.134(13) 3_565 ?
Zn3 N5 2.135(13) . ?
Zn4 N8 2.010(6) . ?
Zn4 N8 2.010(6) 24 ?
Zn4 N10 2.042(10) . ?
Zn4 Cl2 2.121(4) . ?
Zn5 N11 2.157(9) 2 ?
Zn5 N11 2.157(10) . ?
Zn5 N11 2.157(9) 3 ?
Zn5 N9 2.190(9) . ?
Zn5 N9 2.191(9) 2 ?
Zn5 N9 2.191(9) 3 ?
Zn6 Cl3 1.958(18) . ?
Zn6 O2 2.094(12) 2 ?
Zn6 O2 2.094(12) . ?
Zn6 O2 2.094(12) 3 ?
Zn6 N12 2.107(10) 2 ?
Zn6 N12 2.107(10) . ?
Zn6 N12 2.107(10) 3 ?
N1 N2 1.341(8) . ?
N1 C1 1.346(10) . ?
N2 N1 1.341(8) 23 ?
N3 N4 1.372(13) . ?
N3 C24 1.411(17) . ?
N3 C24 1.412(17) 22_665 ?
N4 N5 1.288(15) . ?
N5 C25 1.506(18) 22_665 ?
N5 C25 1.506(18) . ?
N6 C4 1.284(10) . ?
N6 C3 1.368(11) . ?
N7 C8 1.310(10) . ?
N7 C9 1.349(11) . ?
N8 N9 1.331(8) . ?
N8 C11 1.408(10) . ?
N9 N8 1.331(8) 23 ?
N10 N11 1.278(13) . ?
N10 C13 1.392(16) . ?
N11 N12 1.304(13) . ?
N12 C12 1.345(16) . ?
C1 C2 1.396(12) . ?
C1 C1 1.407(16) 23 ?
C2 C3 1.426(12) . ?
C2 H2 0.9500 . ?
C3 C3 1.447(17) 23 ?
C4 C4 1.408(16) 23 ?
C4 C5 1.555(11) . ?
C5 C8 1.510(11) . ?
C5 C7 1.523(12) . ?
C5 C6 1.566(13) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C8 1.492(16) 23 ?
C9 C10 1.384(11) . ?
C9 C9 1.505(16) 23 ?
C10 C11 1.367(11) . ?
C10 H10 0.9500 . ?
C11 C11 1.409(15) 23 ?
C12 C13 1.422(18) . ?
C12 C17 1.54(2) 24 ?
C12 C17 1.54(2) . ?
C13 C14 1.44(2) . ?
C13 C14 1.44(2) 24 ?
C14 C15 1.35(2) . ?
C14 H14 0.9500 . ?
C15 N13 1.40(2) . ?
C15 C16 1.48(2) . ?
C16 N14 1.34(2) . ?
C16 C17 1.35(2) . ?
C17 H17 0.9500 . ?
N13 C32 1.30(2) . ?
N14 C21 1.49(3) . ?
N15 C30 1.28(2) . ?
N15 C27 1.38(2) . ?
N16 C29 1.39(2) . ?
N16 C28 1.40(2) . ?
C18 C20 1.51(3) . ?
C18 C32 1.55(3) . ?
C18 C19 1.57(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C32 1.42(3) . ?
C21 C23 1.54(3) . ?
C22 C23 1.45(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C33 1.56(4) . ?
C24 C31 1.38(2) . ?
C24 C25 1.39(2) . ?
C25 C26 1.38(2) . ?
C26 C27 1.35(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.49(2) . ?
C28 C31 1.38(2) . ?
C29 C30 1.31(2) . ?
C31 H31 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Zn1 N4 91.1(4) . 3_565 ?
N4 Zn1 N4 91.1(4) . 2_665 ?
N4 Zn1 N4 91.1(4) 3_565 2_665 ?
N4 Zn1 N2 178.4(4) . 3_565 ?
N4 Zn1 N2 90.1(3) 3_565 3_565 ?
N4 Zn1 N2 90.1(3) 2_665 3_565 ?
N4 Zn1 N2 90.1(3) . . ?
N4 Zn1 N2 90.1(3) 3_565 . ?
N4 Zn1 N2 178.4(4) 2_665 . ?
N2 Zn1 N2 88.7(4) 3_565 . ?
N4 Zn1 N2 90.1(3) . 2_665 ?
N4 Zn1 N2 178.4(4) 3_565 2_665 ?
N4 Zn1 N2 90.1(3) 2_665 2_665 ?
N2 Zn1 N2 88.7(4) 3_565 2_665 ?
N2 Zn1 N2 88.7(4) . 2_665 ?
N3 Zn2 N1 97.1(2) . 22_665 ?
N3 Zn2 N1 97.1(2) . . ?
N1 Zn2 N1 96.6(4) 22_665 . ?
N3 Zn2 Cl1 119.3(3) . . ?
N1 Zn2 Cl1 120.7(2) 22_665 . ?
N1 Zn2 Cl1 120.7(2) . . ?
O1 Zn3 O1 93.8(8) 3_565 2_665 ?
O1 Zn3 O1 93.8(7) 3_565 . ?
O1 Zn3 O1 93.8(8) 2_665 . ?
O1 Zn3 N5 177.1(6) 3_565 2_665 ?
O1 Zn3 N5 88.2(5) 2_665 2_665 ?
O1 Zn3 N5 88.2(5) . 2_665 ?
O1 Zn3 N5 88.2(4) 3_565 3_565 ?
O1 Zn3 N5 88.2(5) 2_665 3_565 ?
O1 Zn3 N5 177.1(7) . 3_565 ?
N5 Zn3 N5 89.7(5) 2_665 3_565 ?
O1 Zn3 N5 88.2(5) 3_565 . ?
O1 Zn3 N5 177.0(7) 2_665 . ?
O1 Zn3 N5 88.2(5) . . ?
N5 Zn3 N5 89.7(5) 2_665 . ?
N5 Zn3 N5 89.7(5) 3_565 . ?
N8 Zn4 N8 95.4(4) . 24 ?
N8 Zn4 N10 96.9(3) . . ?
N8 Zn4 N10 96.9(3) 24 . ?
N8 Zn4 Cl2 119.0(2) . . ?
N8 Zn4 Cl2 119.0(2) 24 . ?
N10 Zn4 Cl2 123.7(3) . . ?
N11 Zn5 N11 89.1(4) 2 . ?
N11 Zn5 N11 89.1(4) 2 3 ?
N11 Zn5 N11 89.1(4) . 3 ?
N11 Zn5 N9 90.7(2) 2 . ?
N11 Zn5 N9 90.7(2) . . ?
N11 Zn5 N9 179.8(4) 3 . ?
N11 Zn5 N9 90.7(2) 2 2 ?
N11 Zn5 N9 179.8(4) . 2 ?
N11 Zn5 N9 90.7(2) 3 2 ?
N9 Zn5 N9 89.4(3) . 2 ?
N11 Zn5 N9 179.8(4) 2 3 ?
N11 Zn5 N9 90.7(2) . 3 ?
N11 Zn5 N9 90.7(2) 3 3 ?
N9 Zn5 N9 89.4(3) . 3 ?
N9 Zn5 N9 89.4(3) 2 3 ?
Cl3 Zn6 O2 49.4(6) . 2 ?
Cl3 Zn6 O2 49.4(6) . . ?
O2 Zn6 O2 82.2(9) 2 . ?
Cl3 Zn6 O2 49.4(6) . 3 ?
O2 Zn6 O2 82.2(9) 2 3 ?
O2 Zn6 O2 82.2(9) . 3 ?
Cl3 Zn6 N12 123.6(3) . 2 ?
O2 Zn6 N12 92.5(5) 2 2 ?
O2 Zn6 N12 173.0(7) . 2 ?
O2 Zn6 N12 92.5(5) 3 2 ?
Cl3 Zn6 N12 123.6(3) . . ?
O2 Zn6 N12 92.5(5) 2 . ?
O2 Zn6 N12 92.5(5) . . ?
O2 Zn6 N12 173.0(7) 3 . ?
N12 Zn6 N12 92.3(4) 2 . ?
Cl3 Zn6 N12 123.6(3) . 3 ?
O2 Zn6 N12 173.0(7) 2 3 ?
O2 Zn6 N12 92.5(5) . 3 ?
O2 Zn6 N12 92.5(5) 3 3 ?
N12 Zn6 N12 92.3(4) 2 3 ?
N12 Zn6 N12 92.3(4) . 3 ?
N2 N1 C1 106.6(7) . . ?
N2 N1 Zn2 121.4(5) . . ?
C1 N1 Zn2 131.9(5) . . ?
N1 N2 N1 111.7(9) 23 . ?
N1 N2 Zn1 124.2(4) 23 . ?
N1 N2 Zn1 124.2(4) . . ?
N4 N3 C24 104.6(10) . . ?
N4 N3 C24 104.6(10) . 22_665 ?
C24 N3 C24 43.7(13) . 22_665 ?
N4 N3 Zn2 121.0(7) . . ?
C24 N3 Zn2 129.5(8) . . ?
C24 N3 Zn2 129.5(8) 22_665 . ?
N5 N4 N3 112.0(10) . . ?
N5 N4 Zn1 123.0(9) . . ?
N3 N4 Zn1 125.0(8) . . ?
N4 N5 C25 104.5(11) . 22_665 ?
N4 N5 C25 104.5(11) . . ?
C25 N5 C25 52.2(13) 22_665 . ?
N4 N5 Zn3 126.9(9) . . ?
C25 N5 Zn3 122.6(10) 22_665 . ?
C25 N5 Zn3 122.6(10) . . ?
C4 N6 C3 119.3(8) . . ?
C8 N7 C9 120.6(7) . . ?
N9 N8 C11 106.9(6) . . ?
N9 N8 Zn4 121.4(5) . . ?
C11 N8 Zn4 131.7(5) . . ?
N8 N9 N8 112.8(9) . 23 ?
N8 N9 Zn5 123.6(4) . . ?
N8 N9 Zn5 123.6(4) 23 . ?
N11 N10 C13 110.3(10) . . ?
N11 N10 Zn4 124.7(8) . . ?
C13 N10 Zn4 125.0(8) . . ?
N10 N11 N12 111.6(9) . . ?
N10 N11 Zn5 122.1(8) . . ?
N12 N11 Zn5 126.2(7) . . ?
N11 N12 C12 107.7(10) . . ?
N11 N12 Zn6 123.3(7) . . ?
C12 N12 Zn6 129.0(9) . . ?
N1 C1 C2 129.5(8) . . ?
N1 C1 C1 107.5(4) . 23 ?
C2 C1 C1 123.0(5) . 23 ?
C1 C2 C3 115.7(8) . . ?
C1 C2 H2 122.1 . . ?
C3 C2 H2 122.1 . . ?
N6 C3 C2 119.8(8) . . ?
N6 C3 C3 118.8(5) . 23 ?
C2 C3 C3 121.3(5) . 23 ?
N6 C4 C4 121.9(5) . 23 ?
N6 C4 C5 113.9(7) . . ?
C4 C4 C5 124.2(4) 23 . ?
C8 C5 C7 109.5(7) . . ?
C8 C5 C4 111.0(7) . . ?
C7 C5 C4 110.4(7) . . ?
C8 C5 C6 106.2(7) . . ?
C7 C5 C6 112.4(8) . . ?
C4 C5 C6 107.3(7) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N7 C8 C8 120.3(5) . 23 ?
N7 C8 C5 116.3(7) . . ?
C8 C8 C5 123.4(4) 23 . ?
N7 C9 C10 121.3(8) . . ?
N7 C9 C9 119.1(5) . 23 ?
C10 C9 C9 119.5(5) . 23 ?
C11 C10 C9 118.2(8) . . ?
C11 C10 H10 120.9 . . ?
C9 C10 H10 120.9 . . ?
C10 C11 N8 131.1(7) . . ?
C10 C11 C11 122.2(5) . 23 ?
N8 C11 C11 106.7(4) . 23 ?
N12 C12 C13 108.4(12) . . ?
N12 C12 C17 126.9(12) . 24 ?
C13 C12 C17 119.2(12) . 24 ?
N12 C12 C17 126.9(12) . . ?
C13 C12 C17 119.2(12) . . ?
C17 C12 C17 42.5(15) 24 . ?
N10 C13 C12 102.0(11) . . ?
N10 C13 C14 132.8(12) . . ?
C12 C13 C14 121.2(13) . . ?
N10 C13 C14 132.8(12) . 24 ?
C12 C13 C14 121.2(13) . 24 ?
C14 C13 C14 34.0(13) . 24 ?
C15 C14 C13 118.1(15) . . ?
C15 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
C14 C15 N13 115.0(15) . . ?
C14 C15 C16 122.8(16) . . ?
N13 C15 C16 121.8(16) . . ?
N14 C16 C17 118.7(17) . . ?
N14 C16 C15 119.8(15) . . ?
C17 C16 C15 121.5(17) . . ?
C16 C17 C12 115.6(15) . . ?
C16 C17 H17 122.2 . . ?
C12 C17 H17 122.2 . . ?
C32 N13 C15 117.5(16) . . ?
C16 N14 C21 116.0(15) . . ?
C30 N15 C27 121.1(15) . . ?
C29 N16 C28 115.5(14) . . ?
C20 C18 C32 108(2) . . ?
C20 C18 C19 113(2) . . ?
C32 C18 C19 102.3(19) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C32 C21 N14 119.3(17) . . ?
C32 C21 C23 131.6(18) . . ?
N14 C21 C23 107.1(17) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C22 C23 C21 120(2) . . ?
C22 C23 C33 105(2) . . ?
C21 C23 C33 105(2) . . ?
C31 C24 C25 123.7(15) . . ?
C31 C24 N3 126.5(15) . . ?
C25 C24 N3 108.8(13) . . ?
C26 C25 C24 120.6(15) . . ?
C26 C25 N5 131.8(15) . . ?
C24 C25 N5 103.5(13) . . ?
C27 C26 C25 118.3(16) . . ?
C27 C26 H26 120.8 . . ?
C25 C26 H26 120.8 . . ?
C26 C27 N15 121.3(15) . . ?
C26 C27 C28 121.4(15) . . ?
N15 C27 C28 117.1(14) . . ?
C31 C28 N16 122.5(16) . . ?
C31 C28 C27 119.0(15) . . ?
N16 C28 C27 118.4(14) . . ?
C30 C29 N16 123.0(16) . . ?
N15 C30 C29 122.5(17) . . ?
C28 C31 C24 116.9(16) . . ?
C28 C31 H31 121.6 . . ?
C24 C31 H31 121.6 . . ?
N13 C32 C21 124.2(19) . . ?
N13 C32 C18 118.1(18) . . ?
C21 C32 C18 117.7(18) . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.06
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.855
_refine_diff_density_min         -1.798
_refine_diff_density_rms         0.113
