# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is © The Royal Society of Chemistry 2012


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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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#  fide research purposes only. It may contain copyright material 
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data_k12farm1
_database_code_depnum_ccdc_archive 'CCDC 885728'
#TrackingRef 'k12farm1.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H52 Cl8 N12 Zn4'
_chemical_formula_weight         1486.22

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   14.2600(2)
_cell_length_b                   26.1400(4)
_cell_length_c                   16.8220(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.476(1)
_cell_angle_gamma                90.00
_cell_volume                     6145.15(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    106421
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      27.485


_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3008
_exptl_absorpt_coefficient_mu    1.941
# Absorption correction

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.457
_exptl_absorpt_correction_T_max  0.565
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;


_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_measurement_device_type  '95mm CCD camera on \k-goniostat'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            99814
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.51
_diffrn_reflns_theta_max         27.47
_reflns_number_total             14032
_reflns_number_gt                9917
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Bruker AXS BV 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski, Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 1990)'
_computing_structure_refinement  'SHELXL-97/2 (Sheldrick 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick 1997)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

Highest residual electron density peak at a chemically insignificant
distance from Zn1A. Maybe approx 9% disorder in the Zn1A and Cl1A
positions - based on modelling attempts. These were abandoned ultimately
as the level of any possible disorder was not entirely credible.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0576P)^2^+3.3415P] where P=(Fo^2^+2Fc^2^)/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         14032
_refine_ls_number_parameters     761
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.1156
_refine_ls_wR_factor_gt          0.1015
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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 0.15215(3) 0.300533(14) 0.44916(2) 0.03431(11) Uani 1 1 d . . .
Cl1 Cl 0.01835(7) 0.32106(4) 0.48923(5) 0.0498(2) Uani 1 1 d . . .
Cl2 Cl 0.28209(7) 0.29979(3) 0.54502(5) 0.0460(2) Uani 1 1 d . . .
N1 N 0.15396(18) 0.24509(10) 0.36068(14) 0.0286(6) Uani 1 1 d . . .
N2 N 0.15817(18) 0.34621(10) 0.35003(14) 0.0294(6) Uani 1 1 d . . .
N3 N 0.15654(18) 0.39633(9) 0.33072(14) 0.0284(6) Uani 1 1 d . . .
C1 C 0.1583(2) 0.19432(12) 0.37085(19) 0.0328(7) Uani 1 1 d . . .
H1 H 0.1597 0.1808 0.4235 0.039 Uiso 1 1 calc R . .
C2 C 0.1606(2) 0.16076(13) 0.30743(19) 0.0351(7) Uani 1 1 d . . .
H2 H 0.1642 0.1249 0.3165 0.042 Uiso 1 1 calc R . .
C3 C 0.1577(2) 0.18044(13) 0.2309(2) 0.0358(8) Uani 1 1 d . . .
H3 H 0.1578 0.1582 0.1863 0.043 Uiso 1 1 calc R . .
C4 C 0.1545(2) 0.23247(12) 0.21969(18) 0.0313(7) Uani 1 1 d . . .
H4 H 0.1528 0.2466 0.1674 0.038 Uiso 1 1 calc R . .
C5 C 0.1536(2) 0.26413(12) 0.28545(17) 0.0276(7) Uani 1 1 d . . .
C6 C 0.1536(2) 0.32024(12) 0.28062(17) 0.0275(7) Uani 1 1 d . . .
C7 C 0.1503(2) 0.35392(12) 0.21628(17) 0.0281(7) Uani 1 1 d . . .
H7 H 0.1470 0.3453 0.1609 0.034 Uiso 1 1 calc R . .
C8 C 0.1528(2) 0.40268(12) 0.24927(17) 0.0275(7) Uani 1 1 d . . .
C9 C 0.1500(2) 0.45220(12) 0.20739(18) 0.0297(7) Uani 1 1 d . . .
C10 C 0.1826(2) 0.49798(12) 0.24523(19) 0.0327(7) Uani 1 1 d . . .
H10 H 0.2096 0.4983 0.3016 0.039 Uiso 1 1 calc R . .
C11 C 0.1761(2) 0.54315(13) 0.2013(2) 0.0386(8) Uani 1 1 d . . .
H11 H 0.1971 0.5743 0.2280 0.046 Uiso 1 1 calc R . .
C12 C 0.1394(3) 0.54305(15) 0.1191(2) 0.0484(9) Uani 1 1 d . . .
H12 H 0.1346 0.5740 0.0890 0.058 Uiso 1 1 calc R . .
C13 C 0.1097(3) 0.49743(15) 0.0808(2) 0.0536(10) Uani 1 1 d . . .
H13 H 0.0860 0.4971 0.0239 0.064 Uiso 1 1 calc R . .
C14 C 0.1139(3) 0.45231(13) 0.12373(19) 0.0399(8) Uani 1 1 d . . .
H14 H 0.0922 0.4214 0.0966 0.048 Uiso 1 1 calc R . .
C15 C 0.1549(3) 0.43323(13) 0.39547(19) 0.0404(8) Uani 1 1 d . . .
H15A H 0.1287 0.4169 0.4388 0.061 Uiso 1 1 calc R . .
H15B H 0.1147 0.4624 0.3738 0.061 Uiso 1 1 calc R . .
H15C H 0.2201 0.4451 0.4172 0.061 Uiso 1 1 calc R . .
Zn1A Zn 0.40048(3) 0.468307(15) 0.04580(2) 0.03280(11) Uani 1 1 d . . .
Cl1A Cl 0.55414(6) 0.44586(3) 0.03898(4) 0.03609(19) Uani 1 1 d . . .
Cl2A Cl 0.27983(6) 0.44469(3) -0.05278(5) 0.0389(2) Uani 1 1 d . . .
N1A N 0.40133(18) 0.51653(10) 0.14458(14) 0.0281(6) Uani 1 1 d . . .
N2A N 0.38410(19) 0.41573(10) 0.14127(14) 0.0299(6) Uani 1 1 d . . .
N3A N 0.38065(19) 0.36453(10) 0.15345(14) 0.0298(6) Uani 1 1 d . . .
C1A C 0.3987(2) 0.56772(12) 0.14275(19) 0.0339(7) Uani 1 1 d . . .
H1A H 0.3891 0.5845 0.0917 0.041 Uiso 1 1 calc R . .
C2A C 0.4093(2) 0.59716(13) 0.21224(19) 0.0350(7) Uani 1 1 d . . .
H2A H 0.4067 0.6334 0.2089 0.042 Uiso 1 1 calc R . .
C3A C 0.4237(2) 0.57293(12) 0.28659(18) 0.0326(7) Uani 1 1 d . . .
H3A H 0.4328 0.5924 0.3352 0.039 Uiso 1 1 calc R . .
C4A C 0.4249(2) 0.52012(12) 0.28993(17) 0.0286(7) Uani 1 1 d . . .
H4A H 0.4342 0.5028 0.3406 0.034 Uiso 1 1 calc R . .
C5A C 0.4122(2) 0.49286(12) 0.21770(17) 0.0263(6) Uani 1 1 d . . .
C6A C 0.4063(2) 0.43688(12) 0.21485(17) 0.0277(7) Uani 1 1 d . . .
C7A C 0.4171(2) 0.39966(11) 0.27500(18) 0.0276(7) Uani 1 1 d . . .
H7A H 0.4328 0.4049 0.3320 0.033 Uiso 1 1 calc R . .
C8A C 0.4001(2) 0.35313(12) 0.23453(17) 0.0283(7) Uani 1 1 d . . .
C9A C 0.4034(2) 0.30137(12) 0.26897(18) 0.0290(7) Uani 1 1 d . . .
C10A C 0.4252(2) 0.25758(12) 0.22858(19) 0.0320(7) Uani 1 1 d . . .
H10A H 0.4367 0.2604 0.1751 0.038 Uiso 1 1 calc R . .
C11A C 0.4301(2) 0.21013(13) 0.2655(2) 0.0385(8) Uani 1 1 d . . .
H11A H 0.4440 0.1807 0.2369 0.046 Uiso 1 1 calc R . .
C12A C 0.4148(2) 0.20524(13) 0.3440(2) 0.0403(8) Uani 1 1 d . . .
H12A H 0.4185 0.1726 0.3693 0.048 Uiso 1 1 calc R . .
C13A C 0.3941(2) 0.24819(13) 0.3847(2) 0.0388(8) Uani 1 1 d . . .
H13A H 0.3839 0.2450 0.4386 0.047 Uiso 1 1 calc R . .
C14A C 0.3880(2) 0.29575(13) 0.34860(19) 0.0336(7) Uani 1 1 d . . .
H14A H 0.3733 0.3249 0.3776 0.040 Uiso 1 1 calc R . .
C15A C 0.3457(3) 0.33196(13) 0.08288(19) 0.0403(8) Uani 1 1 d . . .
H15D H 0.4002 0.3174 0.0633 0.060 Uiso 1 1 calc R . .
H15E H 0.3069 0.3525 0.0397 0.060 Uiso 1 1 calc R . .
H15F H 0.3066 0.3043 0.0984 0.060 Uiso 1 1 calc R . .
Zn1B Zn 0.64782(3) 0.436902(14) 0.46002(2) 0.02895(10) Uani 1 1 d . . .
Cl1B Cl 0.50603(6) 0.42244(4) 0.48987(5) 0.0429(2) Uani 1 1 d . . .
Cl2B Cl 0.77297(7) 0.43248(3) 0.56018(5) 0.0443(2) Uani 1 1 d . . .
N1B N 0.65807(17) 0.49596(9) 0.38005(14) 0.0259(5) Uani 1 1 d . . .
N2B N 0.65708(18) 0.39550(9) 0.35755(14) 0.0256(5) Uani 1 1 d . . .
N3B N 0.65256(17) 0.34645(9) 0.33227(13) 0.0253(5) Uani 1 1 d . . .
C1B C 0.6628(2) 0.54622(12) 0.39497(18) 0.0298(7) Uani 1 1 d . . .
H1B H 0.6609 0.5575 0.4483 0.036 Uiso 1 1 calc R . .
C2B C 0.6702(2) 0.58248(12) 0.3373(2) 0.0339(7) Uani 1 1 d . . .
H2B H 0.6746 0.6178 0.3506 0.041 Uiso 1 1 calc R . .
C3B C 0.6710(2) 0.56602(12) 0.2593(2) 0.0346(7) Uani 1 1 d . . .
H3B H 0.6747 0.5901 0.2178 0.041 Uiso 1 1 calc R . .
C4B C 0.6664(2) 0.51427(12) 0.24204(18) 0.0291(7) Uani 1 1 d . . .
H4B H 0.6666 0.5024 0.1887 0.035 Uiso 1 1 calc R . .
C5B C 0.6613(2) 0.47999(11) 0.30374(16) 0.0248(6) Uani 1 1 d . . .
C6B C 0.6596(2) 0.42430(11) 0.29261(16) 0.0252(6) Uani 1 1 d . . .
C7B C 0.6582(2) 0.39406(11) 0.22519(17) 0.0250(6) Uani 1 1 d . . .
H7B H 0.6602 0.4052 0.1718 0.030 Uiso 1 1 calc R . .
C8B C 0.6531(2) 0.34399(11) 0.25129(16) 0.0236(6) Uani 1 1 d . . .
C9B C 0.6462(2) 0.29645(11) 0.20325(17) 0.0265(7) Uani 1 1 d . . .
C10B C 0.6781(2) 0.24903(11) 0.23551(18) 0.0271(7) Uani 1 1 d . . .
H10B H 0.7085 0.2462 0.2910 0.033 Uiso 1 1 calc R . .
C11B C 0.6654(2) 0.20595(12) 0.1863(2) 0.0346(7) Uani 1 1 d . . .
H11B H 0.6864 0.1736 0.2086 0.042 Uiso 1 1 calc R . .
C12B C 0.6225(3) 0.20961(13) 0.1050(2) 0.0376(8) Uani 1 1 d . . .
H12B H 0.6124 0.1798 0.0721 0.045 Uiso 1 1 calc R . .
C13B C 0.5945(3) 0.25675(13) 0.07237(18) 0.0381(8) Uani 1 1 d . . .
H13B H 0.5667 0.2595 0.0163 0.046 Uiso 1 1 calc R . .
C14B C 0.6064(2) 0.29998(12) 0.11997(18) 0.0312(7) Uani 1 1 d . . .
H14B H 0.5876 0.3324 0.0965 0.037 Uiso 1 1 calc R . .
C15B C 0.6413(3) 0.30649(12) 0.39004(19) 0.0369(8) Uani 1 1 d . . .
H15G H 0.7044 0.2934 0.4159 0.055 Uiso 1 1 calc R . .
H15H H 0.6028 0.2785 0.3615 0.055 Uiso 1 1 calc R . .
H15I H 0.6091 0.3206 0.4315 0.055 Uiso 1 1 calc R . .
Zn1C Zn 0.87691(3) 0.308079(15) 0.04718(2) 0.03406(11) Uani 1 1 d . . .
Cl1C Cl 0.75283(7) 0.31466(4) -0.05389(5) 0.0499(2) Uani 1 1 d . . .
Cl2C Cl 1.01582(7) 0.32630(4) 0.01239(5) 0.0530(3) Uani 1 1 d . . .
N1C N 0.88533(18) 0.25148(10) 0.13603(15) 0.0297(6) Uani 1 1 d . . .
N2C N 0.87254(18) 0.35191(9) 0.14896(14) 0.0283(6) Uani 1 1 d . . .
N3C N 0.87476(18) 0.40182(9) 0.16840(14) 0.0283(6) Uani 1 1 d . . .
C1C C 0.8811(2) 0.20067(12) 0.1261(2) 0.0341(7) Uani 1 1 d . . .
H1C H 0.8683 0.1873 0.0725 0.041 Uiso 1 1 calc R . .
C2C C 0.8945(2) 0.16658(12) 0.1908(2) 0.0356(8) Uani 1 1 d . . .
H2C H 0.8904 0.1307 0.1815 0.043 Uiso 1 1 calc R . .
C3C C 0.9139(2) 0.18588(13) 0.2690(2) 0.0356(8) Uani 1 1 d . . .
H3C H 0.9252 0.1634 0.3143 0.043 Uiso 1 1 calc R . .
C4C C 0.9168(2) 0.23837(12) 0.28058(18) 0.0305(7) Uani 1 1 d . . .
H4C H 0.9290 0.2524 0.3337 0.037 Uiso 1 1 calc R . .
C5C C 0.9014(2) 0.27008(11) 0.21275(17) 0.0265(6) Uani 1 1 d . . .
C6C C 0.8979(2) 0.32608(12) 0.21858(17) 0.0269(6) Uani 1 1 d . . .
C7C C 0.9155(2) 0.35960(11) 0.28374(17) 0.0273(7) Uani 1 1 d . . .
H7C H 0.9338 0.3510 0.3396 0.033 Uiso 1 1 calc R . .
C8C C 0.9009(2) 0.40809(12) 0.25070(17) 0.0267(6) Uani 1 1 d . . .
C9C C 0.9111(2) 0.45744(12) 0.29253(18) 0.0287(7) Uani 1 1 d . . .
C10C C 0.9417(2) 0.50175(12) 0.2594(2) 0.0332(7) Uani 1 1 d . . .
H10C H 0.9540 0.5011 0.2059 0.040 Uiso 1 1 calc R . .
C11C C 0.9545(2) 0.54703(13) 0.3039(2) 0.0404(8) Uani 1 1 d . . .
H11C H 0.9753 0.5770 0.2805 0.048 Uiso 1 1 calc R . .
C12C C 0.9371(3) 0.54851(13) 0.3819(2) 0.0445(9) Uani 1 1 d . . .
H12C H 0.9460 0.5794 0.4123 0.053 Uiso 1 1 calc R . .
C13C C 0.9067(2) 0.50460(13) 0.4155(2) 0.0399(8) Uani 1 1 d . . .
H13C H 0.8947 0.5054 0.4690 0.048 Uiso 1 1 calc R . .
C14C C 0.8936(2) 0.45974(13) 0.37147(19) 0.0319(7) Uani 1 1 d . . .
H14C H 0.8725 0.4300 0.3951 0.038 Uiso 1 1 calc R . .
C15C C 0.8418(3) 0.43857(13) 0.1042(2) 0.0390(8) Uani 1 1 d . . .
H15J H 0.8960 0.4499 0.0808 0.058 Uiso 1 1 calc R . .
H15K H 0.8135 0.4681 0.1265 0.058 Uiso 1 1 calc R . .
H15L H 0.7936 0.4225 0.0619 0.058 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0433(2) 0.0392(2) 0.02014(18) 0.00198(15) 0.00570(16) 0.01155(17)
Cl1 0.0588(6) 0.0576(6) 0.0400(5) 0.0098(4) 0.0268(4) 0.0153(5)
Cl2 0.0606(6) 0.0437(5) 0.0274(4) -0.0042(4) -0.0065(4) 0.0107(4)
N1 0.0255(14) 0.0337(15) 0.0263(13) 0.0013(11) 0.0048(11) 0.0038(11)
N2 0.0321(15) 0.0340(15) 0.0217(12) -0.0005(11) 0.0047(11) 0.0059(11)
N3 0.0305(15) 0.0309(14) 0.0233(12) 0.0018(11) 0.0041(11) 0.0047(11)
C1 0.0241(17) 0.042(2) 0.0320(17) 0.0047(14) 0.0057(13) 0.0003(14)
C2 0.0308(18) 0.0328(18) 0.0431(19) 0.0013(15) 0.0110(15) 0.0012(14)
C3 0.0371(19) 0.0355(19) 0.0360(18) -0.0080(15) 0.0103(15) -0.0024(15)
C4 0.0308(18) 0.0403(19) 0.0231(15) -0.0002(13) 0.0062(13) 0.0013(14)
C5 0.0234(16) 0.0362(18) 0.0231(14) 0.0010(13) 0.0046(12) 0.0008(13)
C6 0.0243(16) 0.0348(17) 0.0240(15) -0.0021(13) 0.0062(12) 0.0008(13)
C7 0.0248(16) 0.0400(18) 0.0199(14) -0.0013(13) 0.0050(12) 0.0024(13)
C8 0.0219(16) 0.0368(18) 0.0231(14) -0.0025(13) 0.0029(12) 0.0015(13)
C9 0.0221(16) 0.0412(19) 0.0266(15) 0.0045(14) 0.0068(13) 0.0016(13)
C10 0.0266(17) 0.0417(19) 0.0299(16) -0.0029(14) 0.0058(13) -0.0004(14)
C11 0.035(2) 0.0384(19) 0.045(2) 0.0006(16) 0.0146(16) -0.0042(15)
C12 0.058(3) 0.042(2) 0.048(2) 0.0099(18) 0.0172(19) -0.0017(18)
C13 0.072(3) 0.054(2) 0.0323(19) 0.0106(18) 0.0061(19) -0.006(2)
C14 0.050(2) 0.041(2) 0.0278(17) 0.0026(15) 0.0052(15) -0.0051(16)
C15 0.057(2) 0.0373(19) 0.0267(16) -0.0038(14) 0.0081(16) 0.0057(17)
Zn1A 0.0347(2) 0.0408(2) 0.02143(18) -0.00476(15) 0.00215(15) 0.00695(17)
Cl1A 0.0402(5) 0.0423(5) 0.0273(4) 0.0079(3) 0.0101(3) 0.0117(4)
Cl2A 0.0455(5) 0.0416(5) 0.0252(4) 0.0024(3) -0.0036(3) -0.0054(4)
N1A 0.0291(14) 0.0353(15) 0.0203(12) -0.0010(11) 0.0060(10) 0.0045(11)
N2A 0.0353(15) 0.0303(15) 0.0231(12) -0.0019(11) 0.0038(11) 0.0032(11)
N3A 0.0330(15) 0.0310(15) 0.0240(13) -0.0023(11) 0.0023(11) 0.0018(11)
C1A 0.041(2) 0.0335(18) 0.0275(16) 0.0040(14) 0.0086(14) 0.0051(15)
C2A 0.0382(19) 0.0339(18) 0.0341(17) -0.0003(14) 0.0099(15) 0.0014(15)
C3A 0.0344(18) 0.0362(18) 0.0266(16) -0.0078(14) 0.0047(14) -0.0009(14)
C4A 0.0282(17) 0.0364(18) 0.0214(14) 0.0014(13) 0.0057(12) 0.0021(13)
C5A 0.0220(15) 0.0356(17) 0.0217(14) -0.0009(13) 0.0050(12) 0.0031(13)
C6A 0.0234(16) 0.0373(18) 0.0227(14) -0.0014(13) 0.0048(12) 0.0010(13)
C7A 0.0236(16) 0.0359(18) 0.0234(14) 0.0003(13) 0.0048(12) 0.0028(13)
C8A 0.0218(16) 0.0360(18) 0.0259(15) -0.0012(13) 0.0022(12) 0.0013(13)
C9A 0.0176(15) 0.0357(18) 0.0318(16) -0.0010(13) -0.0001(13) -0.0018(13)
C10A 0.0265(17) 0.0370(18) 0.0321(16) -0.0018(14) 0.0046(13) -0.0019(14)
C11A 0.0296(18) 0.039(2) 0.045(2) -0.0041(16) 0.0042(15) -0.0004(15)
C12A 0.0305(19) 0.040(2) 0.049(2) 0.0078(16) 0.0027(16) -0.0026(15)
C13A 0.0308(19) 0.052(2) 0.0326(17) 0.0069(16) 0.0043(14) -0.0024(16)
C14A 0.0276(17) 0.0414(19) 0.0318(17) -0.0006(14) 0.0056(14) 0.0018(14)
C15A 0.052(2) 0.0335(19) 0.0298(17) -0.0069(14) -0.0056(16) 0.0022(16)
Zn1B 0.0331(2) 0.0348(2) 0.01821(17) -0.00033(14) 0.00320(15) -0.00100(16)
Cl1B 0.0406(5) 0.0629(6) 0.0275(4) -0.0040(4) 0.0127(4) -0.0056(4)
Cl2B 0.0494(5) 0.0469(5) 0.0288(4) 0.0011(4) -0.0106(4) 0.0012(4)
N1B 0.0233(13) 0.0303(14) 0.0231(12) -0.0001(10) 0.0026(10) -0.0007(10)
N2B 0.0278(14) 0.0267(14) 0.0214(12) 0.0016(10) 0.0027(10) -0.0019(10)
N3B 0.0271(14) 0.0281(14) 0.0204(12) 0.0012(10) 0.0039(10) -0.0014(10)
C1B 0.0217(16) 0.0367(18) 0.0301(16) -0.0044(14) 0.0029(13) 0.0016(13)
C2B 0.0315(18) 0.0274(17) 0.0420(19) -0.0029(14) 0.0056(15) -0.0005(13)
C3B 0.0347(19) 0.0296(18) 0.0409(19) 0.0053(14) 0.0110(15) -0.0002(14)
C4B 0.0275(17) 0.0351(17) 0.0260(15) 0.0024(13) 0.0085(13) -0.0007(13)
C5B 0.0209(15) 0.0312(16) 0.0226(14) -0.0031(12) 0.0049(12) 0.0001(12)
C6B 0.0217(15) 0.0333(17) 0.0208(14) 0.0027(12) 0.0046(12) 0.0005(12)
C7B 0.0238(16) 0.0314(17) 0.0201(14) 0.0017(12) 0.0048(12) 0.0008(12)
C8B 0.0207(15) 0.0296(16) 0.0207(14) -0.0005(12) 0.0046(12) -0.0006(12)
C9B 0.0225(16) 0.0347(17) 0.0244(15) 0.0009(13) 0.0097(12) -0.0018(13)
C10B 0.0214(16) 0.0330(17) 0.0279(15) 0.0007(13) 0.0074(12) -0.0021(12)
C11B 0.0342(19) 0.0323(18) 0.0416(19) 0.0010(14) 0.0177(15) -0.0019(14)
C12B 0.046(2) 0.0338(19) 0.0370(18) -0.0086(15) 0.0187(16) -0.0067(15)
C13B 0.047(2) 0.047(2) 0.0208(15) -0.0055(14) 0.0079(15) -0.0008(16)
C14B 0.0354(18) 0.0344(18) 0.0248(15) 0.0006(13) 0.0089(13) 0.0011(14)
C15B 0.053(2) 0.0328(18) 0.0257(16) 0.0046(14) 0.0100(15) -0.0014(16)
Zn1C 0.0399(2) 0.0403(2) 0.02264(18) -0.00363(16) 0.00781(16) -0.01189(17)
Cl1C 0.0600(6) 0.0522(5) 0.0314(4) 0.0010(4) -0.0054(4) -0.0124(5)
Cl2C 0.0559(6) 0.0659(6) 0.0446(5) -0.0156(5) 0.0281(4) -0.0220(5)
N1C 0.0273(14) 0.0334(15) 0.0297(13) -0.0048(11) 0.0090(11) -0.0048(11)
N2C 0.0303(14) 0.0295(14) 0.0259(13) 0.0009(11) 0.0076(11) -0.0029(11)
N3C 0.0281(14) 0.0309(14) 0.0255(13) 0.0018(11) 0.0043(11) -0.0026(11)
C1C 0.0301(18) 0.0366(19) 0.0377(18) -0.0069(15) 0.0117(14) -0.0043(14)
C2C 0.0307(18) 0.0277(17) 0.049(2) -0.0044(15) 0.0093(15) 0.0008(14)
C3C 0.0289(18) 0.0349(19) 0.0419(19) 0.0040(15) 0.0041(15) -0.0001(14)
C4C 0.0279(17) 0.0352(18) 0.0287(16) -0.0021(13) 0.0062(13) -0.0018(13)
C5C 0.0206(15) 0.0319(17) 0.0272(15) -0.0018(13) 0.0056(12) -0.0039(12)
C6C 0.0238(16) 0.0328(17) 0.0248(15) 0.0012(13) 0.0065(12) -0.0017(13)
C7C 0.0243(16) 0.0343(17) 0.0239(15) -0.0011(13) 0.0065(12) -0.0013(13)
C8C 0.0217(16) 0.0334(17) 0.0255(15) -0.0009(13) 0.0058(12) -0.0019(13)
C9C 0.0181(15) 0.0316(17) 0.0351(17) -0.0016(13) 0.0021(13) 0.0016(12)
C10C 0.0243(17) 0.0340(18) 0.0402(18) 0.0005(15) 0.0038(14) 0.0017(13)
C11C 0.0320(19) 0.0320(18) 0.055(2) -0.0008(16) 0.0029(16) -0.0006(14)
C12C 0.036(2) 0.034(2) 0.058(2) -0.0171(17) -0.0022(18) 0.0033(15)
C13C 0.0332(19) 0.047(2) 0.0369(18) -0.0117(16) 0.0012(15) 0.0051(16)
C14C 0.0240(16) 0.0359(18) 0.0347(17) -0.0061(14) 0.0032(13) 0.0004(13)
C15C 0.043(2) 0.038(2) 0.0333(17) 0.0092(15) 0.0017(15) 0.0000(15)

_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 N2 2.066(2) . ?
Zn1 N1 2.081(2) . ?
Zn1 Cl2 2.2012(9) . ?
Zn1 Cl1 2.2124(10) . ?
N1 C1 1.338(4) . ?
N1 C5 1.359(4) . ?
N2 C6 1.341(4) . ?
N2 N3 1.349(3) . ?
N3 C8 1.371(4) . ?
N3 C15 1.459(4) . ?
C1 C2 1.387(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.379(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.373(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.469(4) . ?
C6 C7 1.389(4) . ?
C7 C8 1.388(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.470(4) . ?
C9 C10 1.391(4) . ?
C9 C14 1.399(4) . ?
C10 C11 1.386(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.381(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
Zn1A N1A 2.084(2) . ?
Zn1A N2A 2.162(2) . ?
Zn1A Cl2A 2.2261(9) . ?
Zn1A Cl1A 2.2932(9) . ?
Zn1A Cl1A 2.8025(9) 3_665 ?
Cl1A Zn1A 2.8026(9) 3_665 ?
N1A C1A 1.339(4) . ?
N1A C5A 1.358(4) . ?
N2A C6A 1.335(4) . ?
N2A N3A 1.356(3) . ?
N3A C8A 1.369(4) . ?
N3A C15A 1.465(4) . ?
C1A C2A 1.382(4) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.380(4) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.382(4) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.389(4) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.466(4) . ?
C6A C7A 1.390(4) . ?
C7A C8A 1.391(4) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.469(4) . ?
C9A C10A 1.397(4) . ?
C9A C14A 1.408(4) . ?
C10A C11A 1.383(4) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.386(5) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.378(5) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.379(4) . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9500 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
Zn1B N2B 2.062(2) . ?
Zn1B N1B 2.072(2) . ?
Zn1B Cl2B 2.2002(9) . ?
Zn1B Cl1B 2.2107(9) . ?
N1B C1B 1.337(4) . ?
N1B C5B 1.359(3) . ?
N2B C6B 1.333(4) . ?
N2B N3B 1.349(3) . ?
N3B C8B 1.365(3) . ?
N3B C15B 1.457(4) . ?
C1B C2B 1.375(4) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.383(4) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.382(4) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.384(4) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.467(4) . ?
C6B C7B 1.379(4) . ?
C7B C8B 1.387(4) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.475(4) . ?
C9B C10B 1.393(4) . ?
C9B C14B 1.406(4) . ?
C10B C11B 1.388(4) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.385(5) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.375(5) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.376(4) . ?
C13B H13B 0.9500 . ?
C14B H14B 0.9500 . ?
C15B H15G 0.9800 . ?
C15B H15H 0.9800 . ?
C15B H15I 0.9800 . ?
Zn1C N2C 2.071(2) . ?
Zn1C N1C 2.089(3) . ?
Zn1C Cl1C 2.2032(9) . ?
Zn1C Cl2C 2.2259(10) . ?
N1C C1C 1.338(4) . ?
N1C C5C 1.355(4) . ?
N2C C6C 1.338(4) . ?
N2C N3C 1.344(3) . ?
N3C C8C 1.370(4) . ?
N3C C15C 1.453(4) . ?
C1C C2C 1.390(4) . ?
C1C H1C 0.9500 . ?
C2C C3C 1.385(5) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.385(4) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.392(4) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.469(4) . ?
C6C C7C 1.387(4) . ?
C7C C8C 1.383(4) . ?
C7C H7C 0.9500 . ?
C8C C9C 1.463(4) . ?
C9C C10C 1.393(4) . ?
C9C C14C 1.400(4) . ?
C10C C11C 1.393(4) . ?
C10C H10C 0.9500 . ?
C11C C12C 1.385(5) . ?
C11C H11C 0.9500 . ?
C12C C13C 1.386(5) . ?
C12C H12C 0.9500 . ?
C13C C14C 1.379(4) . ?
C13C H13C 0.9500 . ?
C14C H14C 0.9500 . ?
C15C H15J 0.9800 . ?
C15C H15K 0.9800 . ?
C15C H15L 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
N2 Zn1 N1 79.45(10) . . ?
N2 Zn1 Cl2 115.60(8) . . ?
N1 Zn1 Cl2 112.91(7) . . ?
N2 Zn1 Cl1 106.41(7) . . ?
N1 Zn1 Cl1 121.40(8) . . ?
Cl2 Zn1 Cl1 115.48(4) . . ?
C1 N1 C5 118.3(3) . . ?
C1 N1 Zn1 127.3(2) . . ?
C5 N1 Zn1 114.4(2) . . ?
C6 N2 N3 106.6(2) . . ?
C6 N2 Zn1 114.0(2) . . ?
N3 N2 Zn1 138.94(19) . . ?
N2 N3 C8 110.7(2) . . ?
N2 N3 C15 117.7(2) . . ?
C8 N3 C15 131.5(3) . . ?
N1 C1 C2 122.5(3) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C4 C3 C2 119.5(3) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 119.2(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 121.8(3) . . ?
N1 C5 C6 114.6(3) . . ?
C4 C5 C6 123.6(3) . . ?
N2 C6 C7 110.2(3) . . ?
N2 C6 C5 117.3(3) . . ?
C7 C6 C5 132.5(3) . . ?
C8 C7 C6 106.0(3) . . ?
C8 C7 H7 127.0 . . ?
C6 C7 H7 127.0 . . ?
N3 C8 C7 106.3(3) . . ?
N3 C8 C9 125.3(3) . . ?
C7 C8 C9 128.4(3) . . ?
C10 C9 C14 118.8(3) . . ?
C10 C9 C8 124.3(3) . . ?
C14 C9 C8 116.9(3) . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 119.3(3) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C14 C13 C12 121.2(3) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C9 119.8(3) . . ?
C13 C14 H14 120.1 . . ?
C9 C14 H14 120.1 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1A Zn1A N2A 77.08(9) . . ?
N1A Zn1A Cl2A 130.00(7) . . ?
N2A Zn1A Cl2A 101.27(7) . . ?
N1A Zn1A Cl1A 109.91(7) . . ?
N2A Zn1A Cl1A 96.89(7) . . ?
Cl2A Zn1A Cl1A 119.76(3) . . ?
N1A Zn1A Cl1A 87.49(7) . 3_665 ?
N2A Zn1A Cl1A 163.17(7) . 3_665 ?
Cl2A Zn1A Cl1A 93.76(3) . 3_665 ?
Cl1A Zn1A Cl1A 81.93(3) . 3_665 ?
Zn1A Cl1A Zn1A 98.06(3) . 3_665 ?
C1A N1A C5A 118.3(3) . . ?
C1A N1A Zn1A 126.2(2) . . ?
C5A N1A Zn1A 115.3(2) . . ?
C6A N2A N3A 106.1(2) . . ?
C6A N2A Zn1A 112.6(2) . . ?
N3A N2A Zn1A 138.77(18) . . ?
N2A N3A C8A 111.0(2) . . ?
N2A N3A C15A 117.9(2) . . ?
C8A N3A C15A 130.5(3) . . ?
N1A C1A C2A 122.6(3) . . ?
N1A C1A H1A 118.7 . . ?
C2A C1A H1A 118.7 . . ?
C3A C2A C1A 118.8(3) . . ?
C3A C2A H2A 120.6 . . ?
C1A C2A H2A 120.6 . . ?
C2A C3A C4A 119.6(3) . . ?
C2A C3A H3A 120.2 . . ?
C4A C3A H3A 120.2 . . ?
C3A C4A C5A 118.6(3) . . ?
C3A C4A H4A 120.7 . . ?
C5A C4A H4A 120.7 . . ?
N1A C5A C4A 122.0(3) . . ?
N1A C5A C6A 115.5(2) . . ?
C4A C5A C6A 122.5(3) . . ?
N2A C6A C7A 110.9(3) . . ?
N2A C6A C5A 116.4(3) . . ?
C7A C6A C5A 132.7(3) . . ?
C6A C7A C8A 105.8(3) . . ?
C6A C7A H7A 127.1 . . ?
C8A C7A H7A 127.1 . . ?
N3A C8A C7A 106.2(3) . . ?
N3A C8A C9A 125.3(3) . . ?
C7A C8A C9A 128.6(3) . . ?
C10A C9A C14A 118.0(3) . . ?
C10A C9A C8A 123.8(3) . . ?
C14A C9A C8A 118.2(3) . . ?
C11A C10A C9A 120.8(3) . . ?
C11A C10A H10A 119.6 . . ?
C9A C10A H10A 119.6 . . ?
C10A C11A C12A 120.5(3) . . ?
C10A C11A H11A 119.8 . . ?
C12A C11A H11A 119.8 . . ?
C13A C12A C11A 119.3(3) . . ?
C13A C12A H12A 120.4 . . ?
C11A C12A H12A 120.4 . . ?
C12A C13A C14A 121.1(3) . . ?
C12A C13A H13A 119.5 . . ?
C14A C13A H13A 119.5 . . ?
C13A C14A C9A 120.4(3) . . ?
C13A C14A H14A 119.8 . . ?
C9A C14A H14A 119.8 . . ?
N3A C15A H15D 109.5 . . ?
N3A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
N3A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
N2B Zn1B N1B 79.84(9) . . ?
N2B Zn1B Cl2B 115.82(7) . . ?
N1B Zn1B Cl2B 112.65(7) . . ?
N2B Zn1B Cl1B 108.29(7) . . ?
N1B Zn1B Cl1B 117.44(7) . . ?
Cl2B Zn1B Cl1B 117.15(4) . . ?
C1B N1B C5B 118.0(3) . . ?
C1B N1B Zn1B 128.2(2) . . ?
C5B N1B Zn1B 113.86(19) . . ?
C6B N2B N3B 106.6(2) . . ?
C6B N2B Zn1B 113.92(19) . . ?
N3B N2B Zn1B 139.10(18) . . ?
N2B N3B C8B 110.5(2) . . ?
N2B N3B C15B 118.4(2) . . ?
C8B N3B C15B 130.9(2) . . ?
N1B C1B C2B 123.6(3) . . ?
N1B C1B H1B 118.2 . . ?
C2B C1B H1B 118.2 . . ?
C1B C2B C3B 118.1(3) . . ?
C1B C2B H2B 120.9 . . ?
C3B C2B H2B 120.9 . . ?
C4B C3B C2B 119.6(3) . . ?
C4B C3B H3B 120.2 . . ?
C2B C3B H3B 120.2 . . ?
C3B C4B C5B 118.9(3) . . ?
C3B C4B H4B 120.5 . . ?
C5B C4B H4B 120.5 . . ?
N1B C5B C4B 121.7(3) . . ?
N1B C5B C6B 115.0(2) . . ?
C4B C5B C6B 123.3(3) . . ?
N2B C6B C7B 110.6(3) . . ?
N2B C6B C5B 117.3(2) . . ?
C7B C6B C5B 132.1(3) . . ?
C6B C7B C8B 105.9(2) . . ?
C6B C7B H7B 127.1 . . ?
C8B C7B H7B 127.1 . . ?
N3B C8B C7B 106.4(2) . . ?
N3B C8B C9B 125.0(3) . . ?
C7B C8B C9B 128.6(3) . . ?
C10B C9B C14B 118.8(3) . . ?
C10B C9B C8B 123.7(3) . . ?
C14B C9B C8B 117.4(3) . . ?
C11B C10B C9B 119.7(3) . . ?
C11B C10B H10B 120.1 . . ?
C9B C10B H10B 120.1 . . ?
C12B C11B C10B 120.8(3) . . ?
C12B C11B H11B 119.6 . . ?
C10B C11B H11B 119.6 . . ?
C13B C12B C11B 119.5(3) . . ?
C13B C12B H12B 120.3 . . ?
C11B C12B H12B 120.3 . . ?
C12B C13B C14B 120.7(3) . . ?
C12B C13B H13B 119.6 . . ?
C14B C13B H13B 119.6 . . ?
C13B C14B C9B 120.3(3) . . ?
C13B C14B H14B 119.9 . . ?
C9B C14B H14B 119.9 . . ?
N3B C15B H15G 109.5 . . ?
N3B C15B H15H 109.5 . . ?
H15G C15B H15H 109.5 . . ?
N3B C15B H15I 109.5 . . ?
H15G C15B H15I 109.5 . . ?
H15H C15B H15I 109.5 . . ?
N2C Zn1C N1C 78.90(10) . . ?
N2C Zn1C Cl1C 116.30(8) . . ?
N1C Zn1C Cl1C 122.03(7) . . ?
N2C Zn1C Cl2C 105.88(7) . . ?
N1C Zn1C Cl2C 114.33(8) . . ?
Cl1C Zn1C Cl2C 113.61(4) . . ?
C1C N1C C5C 118.0(3) . . ?
C1C N1C Zn1C 128.3(2) . . ?
C5C N1C Zn1C 113.7(2) . . ?
C6C N2C N3C 106.7(2) . . ?
C6C N2C Zn1C 113.4(2) . . ?
N3C N2C Zn1C 137.31(19) . . ?
N2C N3C C8C 110.5(2) . . ?
N2C N3C C15C 118.2(2) . . ?
C8C N3C C15C 130.9(3) . . ?
N1C C1C C2C 122.9(3) . . ?
N1C C1C H1C 118.5 . . ?
C2C C1C H1C 118.5 . . ?
C3C C2C C1C 118.7(3) . . ?
C3C C2C H2C 120.6 . . ?
C1C C2C H2C 120.6 . . ?
C2C C3C C4C 119.3(3) . . ?
C2C C3C H3C 120.4 . . ?
C4C C3C H3C 120.4 . . ?
C3C C4C C5C 118.6(3) . . ?
C3C C4C H4C 120.7 . . ?
C5C C4C H4C 120.7 . . ?
N1C C5C C4C 122.4(3) . . ?
N1C C5C C6C 114.8(3) . . ?
C4C C5C C6C 122.7(3) . . ?
N2C C6C C7C 110.4(3) . . ?
N2C C6C C5C 116.8(3) . . ?
C7C C6C C5C 132.8(3) . . ?
C8C C7C C6C 105.8(3) . . ?
C8C C7C H7C 127.1 . . ?
C6C C7C H7C 127.1 . . ?
N3C C8C C7C 106.6(3) . . ?
N3C C8C C9C 124.9(3) . . ?
C7C C8C C9C 128.5(3) . . ?
C10C C9C C14C 118.2(3) . . ?
C10C C9C C8C 123.4(3) . . ?
C14C C9C C8C 118.3(3) . . ?
C11C C10C C9C 120.6(3) . . ?
C11C C10C H10C 119.7 . . ?
C9C C10C H10C 119.7 . . ?
C12C C11C C10C 120.3(3) . . ?
C12C C11C H11C 119.9 . . ?
C10C C11C H11C 119.9 . . ?
C11C C12C C13C 119.5(3) . . ?
C11C C12C H12C 120.3 . . ?
C13C C12C H12C 120.3 . . ?
C14C C13C C12C 120.4(3) . . ?
C14C C13C H13C 119.8 . . ?
C12C C13C H13C 119.8 . . ?
C13C C14C C9C 121.0(3) . . ?
C13C C14C H14C 119.5 . . ?
C9C C14C H14C 119.5 . . ?
N3C C15C H15J 109.5 . . ?
N3C C15C H15K 109.5 . . ?
H15J C15C H15K 109.5 . . ?
N3C C15C H15L 109.5 . . ?
H15J C15C H15L 109.5 . . ?
H15K C15C H15L 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
N2 Zn1 N1 C1 175.1(3) . . . . ?
Cl2 Zn1 N1 C1 61.6(3) . . . . ?
Cl1 Zn1 N1 C1 -82.1(3) . . . . ?
N2 Zn1 N1 C5 -2.8(2) . . . . ?
Cl2 Zn1 N1 C5 -116.25(19) . . . . ?
Cl1 Zn1 N1 C5 100.1(2) . . . . ?
N1 Zn1 N2 C6 4.3(2) . . . . ?
Cl2 Zn1 N2 C6 114.8(2) . . . . ?
Cl1 Zn1 N2 C6 -115.5(2) . . . . ?
N1 Zn1 N2 N3 176.1(3) . . . . ?
Cl2 Zn1 N2 N3 -73.4(3) . . . . ?
Cl1 Zn1 N2 N3 56.3(3) . . . . ?
C6 N2 N3 C8 -1.2(3) . . . . ?
Zn1 N2 N3 C8 -173.4(2) . . . . ?
C6 N2 N3 C15 176.3(3) . . . . ?
Zn1 N2 N3 C15 4.1(4) . . . . ?
C5 N1 C1 C2 -1.2(4) . . . . ?
Zn1 N1 C1 C2 -178.9(2) . . . . ?
N1 C1 C2 C3 -0.5(5) . . . . ?
C1 C2 C3 C4 1.3(5) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
C1 N1 C5 C4 2.1(4) . . . . ?
Zn1 N1 C5 C4 -179.8(2) . . . . ?
C1 N1 C5 C6 -177.1(3) . . . . ?
Zn1 N1 C5 C6 0.9(3) . . . . ?
C3 C4 C5 N1 -1.4(5) . . . . ?
C3 C4 C5 C6 177.8(3) . . . . ?
N3 N2 C6 C7 0.8(3) . . . . ?
Zn1 N2 C6 C7 175.2(2) . . . . ?
N3 N2 C6 C5 -179.6(2) . . . . ?
Zn1 N2 C6 C5 -5.2(3) . . . . ?
N1 C5 C6 N2 2.9(4) . . . . ?
C4 C5 C6 N2 -176.4(3) . . . . ?
N1 C5 C6 C7 -177.6(3) . . . . ?
C4 C5 C6 C7 3.1(5) . . . . ?
N2 C6 C7 C8 -0.2(3) . . . . ?
C5 C6 C7 C8 -179.7(3) . . . . ?
N2 N3 C8 C7 1.1(3) . . . . ?
C15 N3 C8 C7 -176.0(3) . . . . ?
N2 N3 C8 C9 179.9(3) . . . . ?
C15 N3 C8 C9 2.9(5) . . . . ?
C6 C7 C8 N3 -0.5(3) . . . . ?
C6 C7 C8 C9 -179.3(3) . . . . ?
N3 C8 C9 C10 22.9(5) . . . . ?
C7 C8 C9 C10 -158.6(3) . . . . ?
N3 C8 C9 C14 -158.5(3) . . . . ?
C7 C8 C9 C14 20.0(5) . . . . ?
C14 C9 C10 C11 2.3(5) . . . . ?
C8 C9 C10 C11 -179.1(3) . . . . ?
C9 C10 C11 C12 -1.6(5) . . . . ?
C10 C11 C12 C13 -0.4(6) . . . . ?
C11 C12 C13 C14 1.7(6) . . . . ?
C12 C13 C14 C9 -1.0(6) . . . . ?
C10 C9 C14 C13 -1.0(5) . . . . ?
C8 C9 C14 C13 -179.7(3) . . . . ?
N1A Zn1A Cl1A Zn1A -84.35(8) . . . 3_665 ?
N2A Zn1A Cl1A Zn1A -163.07(7) . . . 3_665 ?
Cl2A Zn1A Cl1A Zn1A 89.73(4) . . . 3_665 ?
Cl1A Zn1A Cl1A Zn1A 0.0 3_665 . . 3_665 ?
N2A Zn1A N1A C1A -171.5(3) . . . . ?
Cl2A Zn1A N1A C1A -77.5(3) . . . . ?
Cl1A Zn1A N1A C1A 95.8(3) . . . . ?
Cl1A Zn1A N1A C1A 15.3(3) 3_665 . . . ?
N2A Zn1A N1A C5A 13.3(2) . . . . ?
Cl2A Zn1A N1A C5A 107.2(2) . . . . ?
Cl1A Zn1A N1A C5A -79.5(2) . . . . ?
Cl1A Zn1A N1A C5A -160.0(2) 3_665 . . . ?
N1A Zn1A N2A C6A -15.6(2) . . . . ?
Cl2A Zn1A N2A C6A -144.4(2) . . . . ?
Cl1A Zn1A N2A C6A 93.3(2) . . . . ?
Cl1A Zn1A N2A C6A 8.4(4) 3_665 . . . ?
N1A Zn1A N2A N3A -174.4(3) . . . . ?
Cl2A Zn1A N2A N3A 56.8(3) . . . . ?
Cl1A Zn1A N2A N3A -65.5(3) . . . . ?
Cl1A Zn1A N2A N3A -150.4(2) 3_665 . . . ?
C6A N2A N3A C8A 0.3(3) . . . . ?
Zn1A N2A N3A C8A 160.0(2) . . . . ?
C6A N2A N3A C15A 172.4(3) . . . . ?
Zn1A N2A N3A C15A -27.9(4) . . . . ?
C5A N1A C1A C2A 1.9(5) . . . . ?
Zn1A N1A C1A C2A -173.2(2) . . . . ?
N1A C1A C2A C3A 0.3(5) . . . . ?
C1A C2A C3A C4A -1.6(5) . . . . ?
C2A C3A C4A C5A 0.5(5) . . . . ?
C1A N1A C5A C4A -3.0(4) . . . . ?
Zn1A N1A C5A C4A 172.6(2) . . . . ?
C1A N1A C5A C6A 175.0(3) . . . . ?
Zn1A N1A C5A C6A -9.4(3) . . . . ?
C3A C4A C5A N1A 1.8(4) . . . . ?
C3A C4A C5A C6A -176.0(3) . . . . ?
N3A N2A C6A C7A -0.2(3) . . . . ?
Zn1A N2A C6A C7A -165.8(2) . . . . ?
N3A N2A C6A C5A -178.6(2) . . . . ?
Zn1A N2A C6A C5A 15.7(3) . . . . ?
N1A C5A C6A N2A -4.8(4) . . . . ?
C4A C5A C6A N2A 173.2(3) . . . . ?
N1A C5A C6A C7A 177.2(3) . . . . ?
C4A C5A C6A C7A -4.8(5) . . . . ?
N2A C6A C7A C8A 0.0(3) . . . . ?
C5A C6A C7A C8A 178.1(3) . . . . ?
N2A N3A C8A C7A -0.4(3) . . . . ?
C15A N3A C8A C7A -171.1(3) . . . . ?
N2A N3A C8A C9A -179.3(3) . . . . ?
C15A N3A C8A C9A 10.0(5) . . . . ?
C6A C7A C8A N3A 0.2(3) . . . . ?
C6A C7A C8A C9A 179.1(3) . . . . ?
N3A C8A C9A C10A 26.7(5) . . . . ?
C7A C8A C9A C10A -152.0(3) . . . . ?
N3A C8A C9A C14A -156.3(3) . . . . ?
C7A C8A C9A C14A 25.1(5) . . . . ?
C14A C9A C10A C11A 0.9(4) . . . . ?
C8A C9A C10A C11A 177.9(3) . . . . ?
C9A C10A C11A C12A -0.9(5) . . . . ?
C10A C11A C12A C13A 0.3(5) . . . . ?
C11A C12A C13A C14A 0.3(5) . . . . ?
C12A C13A C14A C9A -0.3(5) . . . . ?
C10A C9A C14A C13A -0.2(4) . . . . ?
C8A C9A C14A C13A -177.5(3) . . . . ?
N2B Zn1B N1B C1B -176.6(3) . . . . ?
Cl2B Zn1B N1B C1B -62.7(3) . . . . ?
Cl1B Zn1B N1B C1B 78.0(2) . . . . ?
N2B Zn1B N1B C5B 2.60(19) . . . . ?
Cl2B Zn1B N1B C5B 116.47(18) . . . . ?
Cl1B Zn1B N1B C5B -102.84(19) . . . . ?
N1B Zn1B N2B C6B -3.3(2) . . . . ?
Cl2B Zn1B N2B C6B -113.66(19) . . . . ?
Cl1B Zn1B N2B C6B 112.41(19) . . . . ?
N1B Zn1B N2B N3B -175.1(3) . . . . ?
Cl2B Zn1B N2B N3B 74.5(3) . . . . ?
Cl1B Zn1B N2B N3B -59.4(3) . . . . ?
C6B N2B N3B C8B 0.6(3) . . . . ?
Zn1B N2B N3B C8B 172.7(2) . . . . ?
C6B N2B N3B C15B -175.2(3) . . . . ?
Zn1B N2B N3B C15B -3.0(4) . . . . ?
C5B N1B C1B C2B 0.4(4) . . . . ?
Zn1B N1B C1B C2B 179.5(2) . . . . ?
N1B C1B C2B C3B 1.2(5) . . . . ?
C1B C2B C3B C4B -1.3(5) . . . . ?
C2B C3B C4B C5B -0.2(5) . . . . ?
C1B N1B C5B C4B -2.0(4) . . . . ?
Zn1B N1B C5B C4B 178.7(2) . . . . ?
C1B N1B C5B C6B 177.7(3) . . . . ?
Zn1B N1B C5B C6B -1.6(3) . . . . ?
C3B C4B C5B N1B 1.9(4) . . . . ?
C3B C4B C5B C6B -177.8(3) . . . . ?
N3B N2B C6B C7B -0.9(3) . . . . ?
Zn1B N2B C6B C7B -175.26(19) . . . . ?
N3B N2B C6B C5B 177.9(2) . . . . ?
Zn1B N2B C6B C5B 3.5(3) . . . . ?
N1B C5B C6B N2B -1.3(4) . . . . ?
C4B C5B C6B N2B 178.4(3) . . . . ?
N1B C5B C6B C7B 177.1(3) . . . . ?
C4B C5B C6B C7B -3.2(5) . . . . ?
N2B C6B C7B C8B 0.8(3) . . . . ?
C5B C6B C7B C8B -177.7(3) . . . . ?
N2B N3B C8B C7B 0.0(3) . . . . ?
C15B N3B C8B C7B 175.0(3) . . . . ?
N2B N3B C8B C9B -178.2(3) . . . . ?
C15B N3B C8B C9B -3.1(5) . . . . ?
C6B C7B C8B N3B -0.5(3) . . . . ?
C6B C7B C8B C9B 177.6(3) . . . . ?
N3B C8B C9B C10B -28.5(4) . . . . ?
C7B C8B C9B C10B 153.8(3) . . . . ?
N3B C8B C9B C14B 152.6(3) . . . . ?
C7B C8B C9B C14B -25.1(4) . . . . ?
C14B C9B C10B C11B -3.5(4) . . . . ?
C8B C9B C10B C11B 177.6(3) . . . . ?
C9B C10B C11B C12B 0.9(5) . . . . ?
C10B C11B C12B C13B 1.8(5) . . . . ?
C11B C12B C13B C14B -1.8(5) . . . . ?
C12B C13B C14B C9B -0.9(5) . . . . ?
C10B C9B C14B C13B 3.5(5) . . . . ?
C8B C9B C14B C13B -177.5(3) . . . . ?
N2C Zn1C N1C C1C 171.8(3) . . . . ?
Cl1C Zn1C N1C C1C 57.6(3) . . . . ?
Cl2C Zn1C N1C C1C -85.6(3) . . . . ?
N2C Zn1C N1C C5C -11.3(2) . . . . ?
Cl1C Zn1C N1C C5C -125.54(19) . . . . ?
Cl2C Zn1C N1C C5C 91.2(2) . . . . ?
N1C Zn1C N2C C6C 14.0(2) . . . . ?
Cl1C Zn1C N2C C6C 134.34(19) . . . . ?
Cl2C Zn1C N2C C6C -98.4(2) . . . . ?
N1C Zn1C N2C N3C 172.6(3) . . . . ?
Cl1C Zn1C N2C N3C -67.0(3) . . . . ?
Cl2C Zn1C N2C N3C 60.2(3) . . . . ?
C6C N2C N3C C8C -0.5(3) . . . . ?
Zn1C N2C N3C C8C -160.0(2) . . . . ?
C6C N2C N3C C15C -174.6(3) . . . . ?
Zn1C N2C N3C C15C 25.8(4) . . . . ?
C5C N1C C1C C2C -1.5(5) . . . . ?
Zn1C N1C C1C C2C 175.2(2) . . . . ?
N1C C1C C2C C3C -0.5(5) . . . . ?
C1C C2C C3C C4C 1.8(5) . . . . ?
C2C C3C C4C C5C -1.0(5) . . . . ?
C1C N1C C5C C4C 2.4(4) . . . . ?
Zn1C N1C C5C C4C -174.8(2) . . . . ?
C1C N1C C5C C6C -175.6(3) . . . . ?
Zn1C N1C C5C C6C 7.2(3) . . . . ?
C3C C4C C5C N1C -1.1(4) . . . . ?
C3C C4C C5C C6C 176.7(3) . . . . ?
N3C N2C C6C C7C 0.8(3) . . . . ?
Zn1C N2C C6C C7C 165.9(2) . . . . ?
N3C N2C C6C C5C -179.6(2) . . . . ?
Zn1C N2C C6C C5C -14.6(3) . . . . ?
N1C C5C C6C N2C 4.9(4) . . . . ?
C4C C5C C6C N2C -173.1(3) . . . . ?
N1C C5C C6C C7C -175.6(3) . . . . ?
C4C C5C C6C C7C 6.4(5) . . . . ?
N2C C6C C7C C8C -0.8(3) . . . . ?
C5C C6C C7C C8C 179.7(3) . . . . ?
N2C N3C C8C C7C 0.0(3) . . . . ?
C15C N3C C8C C7C 173.1(3) . . . . ?
N2C N3C C8C C9C 179.5(3) . . . . ?
C15C N3C C8C C9C -7.3(5) . . . . ?
C6C C7C C8C N3C 0.5(3) . . . . ?
C6C C7C C8C C9C -179.0(3) . . . . ?
N3C C8C C9C C10C -32.7(5) . . . . ?
C7C C8C C9C C10C 146.7(3) . . . . ?
N3C C8C C9C C14C 150.4(3) . . . . ?
C7C C8C C9C C14C -30.1(5) . . . . ?
C14C C9C C10C C11C 0.0(4) . . . . ?
C8C C9C C10C C11C -176.8(3) . . . . ?
C9C C10C C11C C12C 0.2(5) . . . . ?
C10C C11C C12C C13C -0.2(5) . . . . ?
C11C C12C C13C C14C 0.0(5) . . . . ?
C12C C13C C14C C9C 0.2(5) . . . . ?
C10C C9C C14C C13C -0.2(5) . . . . ?
C8C C9C C14C C13C 176.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.273
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.090