# Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is © The Royal Society of Chemistry 2003


data_global

_journal_coden_Cambridge         177

loop_
_publ_author_name
'Arthur Martell'
'Joseph H. Reibenspies'

_publ_contact_author_name        'Prof Arthur Martell'
_publ_contact_author_address     
;
Chemistry
Texas A & M University
Texas Avenue
College Station
Texas
TX 77843-3255
UNITED STATES OF AMERICA
;

_publ_contact_author_email       MARTELL@MAIL.CHEM.TAMU.EDU

_publ_requested_journal          'Organic & Biomolecular Chemistry'

_publ_section_title              
;
Selective Recognition of Thymidylylthymidine (TpT)
and Antitumor Effects of a Macrocyclic Di-Zinc(II) Complex
;

data_am159a
_database_code_CSD               209806

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H40 Cl4 N8 O8 Zn2'
_chemical_formula_weight         745.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pna2(1)

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

_cell_length_a                   25.6379(12)
_cell_length_b                   9.2441(4)
_cell_length_c                   12.2274(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2897.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1536
_exptl_absorpt_coefficient_mu    2.078
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.5744
_exptl_absorpt_correction_T_max  0.9403
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
? 
;

_diffrn_ambient_temperature      110(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17775
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         28.32
_reflns_number_total             6838
_reflns_number_gt                5972
_reflns_threshold_expression     >2sigma(I)

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

_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. 
;

_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^)+(0.0798P)^2^+0.0000P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(13)
_refine_ls_number_reflns         6838
_refine_ls_number_parameters     360
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1382
_refine_ls_wR_factor_gt          0.1255
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_restrained_S_all      1.140
_refine_ls_shift/su_max          0.102
_refine_ls_shift/su_mean         0.004

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 0.71307(2) -0.06338(6) 0.69484(5) 0.01627(13) Uani 1 1 d . . .
Zn2 Zn 0.92362(2) 0.02877(6) 0.67649(5) 0.01747(14) Uani 1 1 d . . .
Cl1 Cl 0.72480(5) -0.08429(15) 0.51702(10) 0.0249(3) Uani 1 1 d . . .
Cl2 Cl 0.90475(5) 0.00526(16) 0.50045(11) 0.0274(3) Uani 1 1 d . . .
Cl3 Cl 0.67834(13) 0.4737(4) 0.5429(3) 0.0186(6) Uani 0.698(7) 1 d PD A 1
O1 O 0.6630(3) 0.3234(7) 0.5289(6) 0.0355(9) Uani 0.698(7) 1 d PD A 1
O2 O 0.6623(4) 0.5544(9) 0.4475(6) 0.0355(9) Uani 0.698(7) 1 d PD A 1
O3 O 0.7328(3) 0.4868(7) 0.5566(6) 0.0355(9) Uani 0.698(7) 1 d PD A 1
O4 O 0.6531(3) 0.5265(7) 0.6371(5) 0.0355(9) Uani 0.698(7) 1 d PD A 1
Cl3' Cl 0.6639(3) 0.4896(10) 0.5515(8) 0.0186(6) Uani 0.302(7) 1 d PD A 2
O1' O 0.6477(6) 0.3390(14) 0.5576(13) 0.0355(9) Uani 0.302(7) 1 d PD A 2
O2' O 0.6691(9) 0.528(2) 0.4368(11) 0.0355(9) Uani 0.302(7) 1 d PD A 2
O3' O 0.7164(6) 0.5123(17) 0.5998(14) 0.0355(9) Uani 0.302(7) 1 d PD A 2
O4' O 0.6312(6) 0.5814(15) 0.6085(12) 0.0355(9) Uani 0.302(7) 1 d PD A 2
Cl4 Cl 0.99349(6) 0.49878(15) 0.54273(12) 0.0239(4) Uani 0.929(5) 1 d PD B 1
O5 O 0.9404(3) 0.4700(7) 0.5783(6) 0.065(2) Uani 0.929(5) 1 d PD B 1
O6 O 0.9978(2) 0.4716(5) 0.4272(4) 0.0384(13) Uani 0.929(5) 1 d PD B 1
O7 O 1.0285(2) 0.4044(6) 0.6000(5) 0.0492(14) Uani 0.929(5) 1 d PD B 1
O8 O 1.0070(2) 0.6491(5) 0.5635(4) 0.0431(13) Uani 0.929(5) 1 d PD B 1
Cl4' Cl 0.9512(9) 0.516(2) 0.552(2) 0.086(16) Uiso 0.071(5) 1 d PD B 2
O5' O 0.9400(14) 0.528(4) 0.669(2) 0.016(6) Uiso 0.071(5) 1 d PD B 2
O6' O 0.9760(13) 0.379(3) 0.531(3) 0.016(6) Uiso 0.071(5) 1 d PD B 2
O7' O 0.9029(11) 0.523(4) 0.493(3) 0.016(6) Uiso 0.071(5) 1 d PD B 2
O8' O 0.9856(13) 0.633(3) 0.519(3) 0.016(6) Uiso 0.071(5) 1 d PD B 2
N1 N 0.74188(15) 0.1070(5) 0.7867(3) 0.0174(8) Uani 1 1 d . . .
H1C H 0.7705 0.0769 0.8274 0.021 Uiso 1 1 calc R . .
N2 N 0.64026(16) 0.0434(4) 0.7163(4) 0.0206(10) Uani 1 1 d . . .
H2C H 0.6278 0.0793 0.6503 0.025 Uiso 1 1 calc R . .
N3 N 0.68204(17) -0.2279(5) 0.7857(3) 0.0212(9) Uani 1 1 d . . .
H3C H 0.6733 -0.3027 0.7383 0.025 Uiso 1 1 calc R . .
N4 N 0.78774(13) -0.2066(4) 0.7463(3) 0.0082(7) Uani 1 1 d . . .
H4C H 0.8044 -0.1502 0.7988 0.010 Uiso 1 1 calc R . .
N5 N 0.89720(16) -0.1281(5) 0.7835(3) 0.0188(9) Uani 1 1 d . . .
H5C H 0.8690 -0.0917 0.8227 0.023 Uiso 1 1 calc R . .
N6 N 0.99871(16) -0.0688(5) 0.7065(4) 0.0257(10) Uani 1 1 d . . .
H6C H 1.0099 -0.1169 0.6440 0.031 Uiso 1 1 calc R . .
N7 N 0.95677(17) 0.2083(5) 0.7503(4) 0.0243(9) Uani 1 1 d . . .
H7C H 0.9634 0.2762 0.6959 0.029 Uiso 1 1 calc R . .
N8 N 0.85067(13) 0.1758(4) 0.7254(3) 0.0089(7) Uani 1 1 d . . .
H8C H 0.8362 0.1257 0.7839 0.011 Uiso 1 1 calc R . .
C1 C 0.69834(19) 0.1485(6) 0.8607(4) 0.0219(11) Uani 1 1 d . . .
H1A H 0.7064 0.2423 0.8959 0.026 Uiso 1 1 calc R . .
H1B H 0.6946 0.0748 0.9190 0.026 Uiso 1 1 calc R . .
C2 C 0.6471(2) 0.1610(6) 0.7977(5) 0.0247(11) Uani 1 1 d . . .
H2A H 0.6177 0.1585 0.8501 0.030 Uiso 1 1 calc R . .
H2B H 0.6461 0.2554 0.7595 0.030 Uiso 1 1 calc R . .
C3 C 0.6049(2) -0.0780(7) 0.7604(5) 0.0318(13) Uani 1 1 d . . .
H3A H 0.5746 -0.0345 0.7985 0.038 Uiso 1 1 calc R . .
H3B H 0.5914 -0.1358 0.6983 0.038 Uiso 1 1 calc R . .
C4 C 0.6333(2) -0.1747(7) 0.8373(5) 0.0319(13) Uani 1 1 d . . .
H4A H 0.6418 -0.1211 0.9051 0.038 Uiso 1 1 calc R . .
H4B H 0.6109 -0.2578 0.8571 0.038 Uiso 1 1 calc R . .
C5 C 0.7206(2) -0.2854(7) 0.8665(4) 0.0270(12) Uani 1 1 d . . .
H5A H 0.7056 -0.3702 0.9049 0.032 Uiso 1 1 calc R . .
H5B H 0.7287 -0.2103 0.9216 0.032 Uiso 1 1 calc R . .
C6 C 0.7700(2) -0.3293(6) 0.8066(5) 0.0246(11) Uani 1 1 d . . .
H6A H 0.7970 -0.3603 0.8596 0.030 Uiso 1 1 calc R . .
H6B H 0.7627 -0.4109 0.7564 0.030 Uiso 1 1 calc R . .
C7 C 0.82946(18) -0.2427(5) 0.6695(4) 0.0218(10) Uani 1 1 d . . .
H7A H 0.8329 -0.1643 0.6148 0.026 Uiso 1 1 calc R . .
H7B H 0.8204 -0.3329 0.6302 0.026 Uiso 1 1 calc R . .
C8 C 0.88133(19) -0.2627(6) 0.7288(4) 0.0222(11) Uani 1 1 d . . .
H8A H 0.8779 -0.3408 0.7837 0.027 Uiso 1 1 calc R . .
H8B H 0.9085 -0.2917 0.6756 0.027 Uiso 1 1 calc R . .
C9 C 0.9419(2) -0.1504(6) 0.8597(4) 0.0228(11) Uani 1 1 d . . .
H9A H 0.9351 -0.2358 0.9064 0.027 Uiso 1 1 calc R . .
H9B H 0.9456 -0.0650 0.9079 0.027 Uiso 1 1 calc R . .
C10 C 0.99217(19) -0.1732(6) 0.7964(4) 0.0202(10) Uani 1 1 d . . .
H10A H 1.0221 -0.1644 0.8472 0.024 Uiso 1 1 calc R . .
H10B H 0.9924 -0.2725 0.7660 0.024 Uiso 1 1 calc R . .
C11 C 1.0339(2) 0.0576(7) 0.7288(5) 0.0319(13) Uani 1 1 d . . .
H11A H 1.0659 0.0235 0.7660 0.038 Uiso 1 1 calc R . .
H11B H 1.0442 0.1030 0.6587 0.038 Uiso 1 1 calc R . .
C12 C 1.0070(2) 0.1669(7) 0.7989(5) 0.0291(12) Uani 1 1 d . . .
H12A H 1.0011 0.1260 0.8727 0.035 Uiso 1 1 calc R . .
H12B H 1.0293 0.2536 0.8066 0.035 Uiso 1 1 calc R . .
C13 C 0.9199(2) 0.2756(6) 0.8306(5) 0.0264(12) Uani 1 1 d . . .
H13A H 0.9353 0.3660 0.8598 0.032 Uiso 1 1 calc R . .
H13B H 0.9142 0.2086 0.8926 0.032 Uiso 1 1 calc R . .
C14 C 0.86858(19) 0.3085(6) 0.7757(4) 0.0221(11) Uani 1 1 d . . .
H14A H 0.8429 0.3429 0.8302 0.027 Uiso 1 1 calc R . .
H14B H 0.8732 0.3847 0.7196 0.027 Uiso 1 1 calc R . .
C15 C 0.80715(18) 0.1970(6) 0.6546(4) 0.0198(10) Uani 1 1 d . . .
H15A H 0.8021 0.1089 0.6099 0.024 Uiso 1 1 calc R . .
H15B H 0.8149 0.2780 0.6042 0.024 Uiso 1 1 calc R . .
C16 C 0.75648(18) 0.2301(5) 0.7158(4) 0.0205(10) Uani 1 1 d . . .
H16A H 0.7611 0.3181 0.7610 0.025 Uiso 1 1 calc R . .
H16B H 0.7282 0.2489 0.6625 0.025 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 0.0157(2) 0.0171(3) 0.0161(3) 0.0002(2) -0.0006(2) -0.00160(19)
Zn2 0.0149(3) 0.0218(3) 0.0157(3) 0.0048(2) -0.0008(2) 0.0003(2)
Cl1 0.0308(6) 0.0271(7) 0.0168(6) 0.0006(5) -0.0032(5) -0.0006(5)
Cl2 0.0285(7) 0.0377(8) 0.0162(6) 0.0034(5) 0.0012(5) 0.0061(6)
Cl3 0.0174(16) 0.0223(10) 0.0160(8) 0.0005(7) -0.0005(11) 0.0007(11)
O1 0.042(2) 0.0306(17) 0.0337(17) 0.0016(14) -0.0021(14) -0.0075(15)
O2 0.042(2) 0.0306(17) 0.0337(17) 0.0016(14) -0.0021(14) -0.0075(15)
O3 0.042(2) 0.0306(17) 0.0337(17) 0.0016(14) -0.0021(14) -0.0075(15)
O4 0.042(2) 0.0306(17) 0.0337(17) 0.0016(14) -0.0021(14) -0.0075(15)
Cl3' 0.0174(16) 0.0223(10) 0.0160(8) 0.0005(7) -0.0005(11) 0.0007(11)
O1' 0.042(2) 0.0306(17) 0.0337(17) 0.0016(14) -0.0021(14) -0.0075(15)
O2' 0.042(2) 0.0306(17) 0.0337(17) 0.0016(14) -0.0021(14) -0.0075(15)
O3' 0.042(2) 0.0306(17) 0.0337(17) 0.0016(14) -0.0021(14) -0.0075(15)
O4' 0.042(2) 0.0306(17) 0.0337(17) 0.0016(14) -0.0021(14) -0.0075(15)
Cl4 0.0315(8) 0.0203(7) 0.0199(6) -0.0001(5) 0.0032(6) -0.0037(5)
O5 0.059(4) 0.052(4) 0.084(5) 0.017(3) 0.041(4) -0.007(3)
O6 0.058(3) 0.032(3) 0.026(2) -0.010(2) 0.004(2) -0.007(2)
O7 0.052(3) 0.039(3) 0.056(3) 0.011(3) -0.019(3) -0.002(2)
O8 0.075(4) 0.025(2) 0.030(2) -0.009(2) 0.004(2) -0.006(2)
N1 0.0130(19) 0.016(2) 0.023(2) 0.0047(16) -0.0062(16) -0.0015(16)
N2 0.0159(19) 0.0134(19) 0.032(3) -0.0059(17) -0.0165(18) 0.0060(15)
N3 0.024(2) 0.020(2) 0.020(2) 0.0010(17) 0.0002(17) -0.0018(18)
N4 0.0079(16) 0.0070(17) 0.0097(15) 0.0003(13) -0.0034(13) 0.0001(13)
N5 0.0157(19) 0.016(2) 0.024(2) 0.0019(17) 0.0036(17) 0.0023(16)
N6 0.0175(19) 0.035(2) 0.024(2) 0.0026(19) -0.0022(19) 0.0100(18)
N7 0.021(2) 0.025(2) 0.027(2) 0.0052(18) -0.0042(17) -0.0043(18)
N8 0.0056(15) 0.0101(17) 0.0109(16) 0.0001(13) -0.0008(13) -0.0021(13)
C1 0.018(2) 0.029(3) 0.019(2) -0.007(2) 0.0000(19) 0.003(2)
C2 0.020(2) 0.028(3) 0.027(2) -0.003(2) 0.002(2) 0.008(2)
C3 0.018(3) 0.043(4) 0.035(3) 0.001(3) 0.007(2) -0.009(2)
C4 0.019(3) 0.034(3) 0.042(3) 0.001(3) 0.005(2) -0.012(2)
C5 0.031(3) 0.031(3) 0.019(2) 0.007(2) 0.007(2) 0.004(2)
C6 0.027(3) 0.015(2) 0.032(3) 0.009(2) 0.002(2) 0.001(2)
C7 0.023(2) 0.024(2) 0.018(2) -0.002(2) 0.0020(19) 0.0028(19)
C8 0.020(2) 0.020(3) 0.027(3) -0.007(2) 0.002(2) 0.0012(19)
C9 0.021(2) 0.028(3) 0.020(2) 0.003(2) -0.001(2) 0.003(2)
C10 0.015(2) 0.024(3) 0.022(2) 0.007(2) -0.0034(19) 0.0066(19)
C11 0.009(2) 0.046(4) 0.040(3) 0.012(3) 0.000(2) 0.000(2)
C12 0.016(2) 0.034(3) 0.037(3) 0.007(3) -0.008(2) -0.010(2)
C13 0.023(3) 0.023(3) 0.033(3) -0.005(2) -0.004(2) -0.005(2)
C14 0.021(2) 0.016(2) 0.029(3) -0.0066(19) 0.002(2) 0.000(2)
C15 0.014(2) 0.025(3) 0.021(2) 0.0055(19) 0.0013(18) 0.0008(18)
C16 0.014(2) 0.020(2) 0.027(3) 0.003(2) -0.0053(19) 0.0000(18)

_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 2.045(4) . ?
Zn1 N1 2.070(4) . ?
Zn1 N2 2.128(4) . ?
Zn1 Cl1 2.2034(13) . ?
Zn1 N4 2.411(3) . ?
Zn2 N5 2.068(4) . ?
Zn2 N7 2.071(5) . ?
Zn2 N6 2.157(4) . ?
Zn2 Cl2 2.2169(14) . ?
Zn2 N8 2.388(4) . ?
Cl3 O4 1.408(7) . ?
Cl3 O3 1.412(7) . ?
Cl3 O2 1.445(7) . ?
Cl3 O1 1.454(6) . ?
Cl3' O4' 1.382(13) . ?
Cl3' O2' 1.453(13) . ?
Cl3' O1' 1.454(12) . ?
Cl3' O3' 1.484(13) . ?
Cl4 O6 1.439(5) . ?
Cl4 O7 1.434(5) . ?
Cl4 O5 1.454(6) . ?
Cl4 O8 1.455(5) . ?
Cl4' O6' 1.439(7) . ?
Cl4' O7' 1.435(7) . ?
Cl4' O5' 1.458(8) . ?
Cl4' O8' 1.453(7) . ?
N1 C16 1.479(6) . ?
N1 C1 1.488(6) . ?
N2 C2 1.484(7) . ?
N2 C3 1.540(7) . ?
N3 C4 1.483(7) . ?
N3 C5 1.494(7) . ?
N4 C6 1.427(6) . ?
N4 C7 1.462(6) . ?
N5 C8 1.470(6) . ?
N5 C9 1.492(6) . ?
N6 C10 1.473(7) . ?
N6 C11 1.501(8) . ?
N7 C12 1.469(7) . ?
N7 C13 1.498(7) . ?
N8 C15 1.426(5) . ?
N8 C14 1.447(6) . ?
C1 C2 1.528(7) . ?
C3 C4 1.488(9) . ?
C5 C6 1.519(7) . ?
C7 C8 1.526(7) . ?
C9 C10 1.517(7) . ?
C11 C12 1.494(9) . ?
C13 C14 1.509(7) . ?
C15 C16 1.530(6) . ?

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 N1 114.19(17) . . ?
N3 Zn1 N2 86.36(17) . . ?
N1 Zn1 N2 83.87(16) . . ?
N3 Zn1 Cl1 121.62(13) . . ?
N1 Zn1 Cl1 123.58(12) . . ?
N2 Zn1 Cl1 106.39(13) . . ?
N3 Zn1 N4 76.02(15) . . ?
N1 Zn1 N4 89.59(14) . . ?
N2 Zn1 N4 156.77(15) . . ?
Cl1 Zn1 N4 95.81(9) . . ?
N5 Zn2 N7 114.87(17) . . ?
N5 Zn2 N6 83.77(17) . . ?
N7 Zn2 N6 83.95(18) . . ?
N5 Zn2 Cl2 118.31(13) . . ?
N7 Zn2 Cl2 126.24(13) . . ?
N6 Zn2 Cl2 108.60(14) . . ?
N5 Zn2 N8 89.09(14) . . ?
N7 Zn2 N8 75.89(15) . . ?
N6 Zn2 N8 153.40(16) . . ?
Cl2 Zn2 N8 97.36(9) . . ?
O4 Cl3 O3 109.2(5) . . ?
O4 Cl3 O2 110.5(5) . . ?
O3 Cl3 O2 109.5(5) . . ?
O4 Cl3 O1 107.6(4) . . ?
O3 Cl3 O1 111.3(4) . . ?
O2 Cl3 O1 108.7(5) . . ?
O4' Cl3' O2' 113.2(11) . . ?
O4' Cl3' O1' 112.9(10) . . ?
O2' Cl3' O1' 108.0(11) . . ?
O4' Cl3' O3' 105.2(11) . . ?
O2' Cl3' O3' 105.4(12) . . ?
O1' Cl3' O3' 111.9(10) . . ?
O6 Cl4 O7 109.0(3) . . ?
O6 Cl4 O5 109.5(4) . . ?
O7 Cl4 O5 109.2(4) . . ?
O6 Cl4 O8 108.6(3) . . ?
O7 Cl4 O8 110.3(3) . . ?
O5 Cl4 O8 110.3(3) . . ?
O6' Cl4' O7' 109.0(8) . . ?
O6' Cl4' O5' 109.4(8) . . ?
O7' Cl4' O5' 108.6(8) . . ?
O6' Cl4' O8' 109.4(8) . . ?
O7' Cl4' O8' 110.3(8) . . ?
O5' Cl4' O8' 110.1(8) . . ?
C16 N1 C1 110.4(4) . . ?
C16 N1 Zn1 111.0(3) . . ?
C1 N1 Zn1 105.0(3) . . ?
C2 N2 C3 111.6(4) . . ?
C2 N2 Zn1 108.6(3) . . ?
C3 N2 Zn1 102.8(3) . . ?
C4 N3 C5 113.2(4) . . ?
C4 N3 Zn1 108.2(3) . . ?
C5 N3 Zn1 111.5(3) . . ?
C6 N4 C7 112.6(4) . . ?
C6 N4 Zn1 108.6(3) . . ?
C7 N4 Zn1 122.6(3) . . ?
C8 N5 C9 112.3(4) . . ?
C8 N5 Zn2 113.3(3) . . ?
C9 N5 Zn2 103.9(3) . . ?
C10 N6 C11 116.3(4) . . ?
C10 N6 Zn2 107.4(3) . . ?
C11 N6 Zn2 104.0(3) . . ?
C12 N7 C13 113.3(4) . . ?
C12 N7 Zn2 109.1(4) . . ?
C13 N7 Zn2 111.1(3) . . ?
C15 N8 C14 112.9(4) . . ?
C15 N8 Zn2 122.6(3) . . ?
C14 N8 Zn2 109.9(3) . . ?
N1 C1 C2 111.0(4) . . ?
N2 C2 C1 112.6(4) . . ?
C4 C3 N2 111.7(4) . . ?
N3 C4 C3 110.1(5) . . ?
N3 C5 C6 109.2(4) . . ?
N4 C6 C5 107.6(4) . . ?
N4 C7 C8 111.1(4) . . ?
N5 C8 C7 110.8(4) . . ?
N5 C9 C10 110.7(4) . . ?
N6 C10 C9 112.7(4) . . ?
C12 C11 N6 110.7(4) . . ?
N7 C12 C11 110.4(5) . . ?
N7 C13 C14 110.0(4) . . ?
N8 C14 C13 107.1(4) . . ?
N8 C15 C16 113.3(4) . . ?
N1 C16 C15 110.3(4) . . ?

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
N3 Zn1 N1 C16 -171.7(3) . . . . ?
N2 Zn1 N1 C16 -88.5(3) . . . . ?
Cl1 Zn1 N1 C16 17.1(3) . . . . ?
N4 Zn1 N1 C16 113.8(3) . . . . ?
N3 Zn1 N1 C1 -52.4(3) . . . . ?
N2 Zn1 N1 C1 30.8(3) . . . . ?
Cl1 Zn1 N1 C1 136.4(3) . . . . ?
N4 Zn1 N1 C1 -126.9(3) . . . . ?
N3 Zn1 N2 C2 105.1(4) . . . . ?
N1 Zn1 N2 C2 -9.7(3) . . . . ?
Cl1 Zn1 N2 C2 -133.0(3) . . . . ?
N4 Zn1 N2 C2 64.7(5) . . . . ?
N3 Zn1 N2 C3 -13.3(3) . . . . ?
N1 Zn1 N2 C3 -128.1(3) . . . . ?
Cl1 Zn1 N2 C3 108.6(3) . . . . ?
N4 Zn1 N2 C3 -53.7(5) . . . . ?
N1 Zn1 N3 C4 69.0(4) . . . . ?
N2 Zn1 N3 C4 -12.6(3) . . . . ?
Cl1 Zn1 N3 C4 -119.6(3) . . . . ?
N4 Zn1 N3 C4 152.2(4) . . . . ?
N1 Zn1 N3 C5 -56.1(4) . . . . ?
N2 Zn1 N3 C5 -137.7(4) . . . . ?
Cl1 Zn1 N3 C5 115.3(3) . . . . ?
N4 Zn1 N3 C5 27.0(3) . . . . ?
N3 Zn1 N4 C6 2.6(3) . . . . ?
N1 Zn1 N4 C6 117.7(3) . . . . ?
N2 Zn1 N4 C6 44.4(5) . . . . ?
Cl1 Zn1 N4 C6 -118.6(3) . . . . ?
N3 Zn1 N4 C7 136.6(4) . . . . ?
N1 Zn1 N4 C7 -108.3(3) . . . . ?
N2 Zn1 N4 C7 178.4(4) . . . . ?
Cl1 Zn1 N4 C7 15.4(3) . . . . ?
N7 Zn2 N5 C8 -171.2(3) . . . . ?
N6 Zn2 N5 C8 -90.9(3) . . . . ?
Cl2 Zn2 N5 C8 16.9(4) . . . . ?
N8 Zn2 N5 C8 114.8(3) . . . . ?
N7 Zn2 N5 C9 -49.0(3) . . . . ?
N6 Zn2 N5 C9 31.4(3) . . . . ?
Cl2 Zn2 N5 C9 139.2(3) . . . . ?
N8 Zn2 N5 C9 -123.0(3) . . . . ?
N5 Zn2 N6 C10 -8.9(3) . . . . ?
N7 Zn2 N6 C10 107.0(4) . . . . ?
Cl2 Zn2 N6 C10 -126.7(3) . . . . ?
N8 Zn2 N6 C10 66.4(5) . . . . ?
N5 Zn2 N6 C11 -132.7(4) . . . . ?
N7 Zn2 N6 C11 -16.8(3) . . . . ?
Cl2 Zn2 N6 C11 109.5(3) . . . . ?
N8 Zn2 N6 C11 -57.4(5) . . . . ?
N5 Zn2 N7 C12 70.3(4) . . . . ?
N6 Zn2 N7 C12 -10.0(4) . . . . ?
Cl2 Zn2 N7 C12 -118.6(3) . . . . ?
N8 Zn2 N7 C12 152.5(4) . . . . ?
N5 Zn2 N7 C13 -55.3(4) . . . . ?
N6 Zn2 N7 C13 -135.6(4) . . . . ?
Cl2 Zn2 N7 C13 115.8(3) . . . . ?
N8 Zn2 N7 C13 26.9(3) . . . . ?
N5 Zn2 N8 C15 -106.1(3) . . . . ?
N7 Zn2 N8 C15 138.0(4) . . . . ?
N6 Zn2 N8 C15 179.9(4) . . . . ?
Cl2 Zn2 N8 C15 12.4(3) . . . . ?
N5 Zn2 N8 C14 117.6(3) . . . . ?
N7 Zn2 N8 C14 1.6(3) . . . . ?
N6 Zn2 N8 C14 43.5(5) . . . . ?
Cl2 Zn2 N8 C14 -124.0(3) . . . . ?
C16 N1 C1 C2 72.6(5) . . . . ?
Zn1 N1 C1 C2 -47.0(5) . . . . ?
C3 N2 C2 C1 98.9(5) . . . . ?
Zn1 N2 C2 C1 -13.7(5) . . . . ?
N1 C1 C2 N2 41.5(6) . . . . ?
C2 N2 C3 C4 -78.1(6) . . . . ?
Zn1 N2 C3 C4 38.1(5) . . . . ?
C5 N3 C4 C3 161.7(5) . . . . ?
Zn1 N3 C4 C3 37.6(5) . . . . ?
N2 C3 C4 N3 -52.5(6) . . . . ?
C4 N3 C5 C6 -176.9(5) . . . . ?
Zn1 N3 C5 C6 -54.7(5) . . . . ?
C7 N4 C6 C5 -169.3(4) . . . . ?
Zn1 N4 C6 C5 -30.4(5) . . . . ?
N3 C5 C6 N4 55.3(6) . . . . ?
C6 N4 C7 C8 -76.4(5) . . . . ?
Zn1 N4 C7 C8 151.2(3) . . . . ?
C9 N5 C8 C7 168.9(4) . . . . ?
Zn2 N5 C8 C7 -73.7(4) . . . . ?
N4 C7 C8 N5 -61.9(5) . . . . ?
C8 N5 C9 C10 73.3(5) . . . . ?
Zn2 N5 C9 C10 -49.6(5) . . . . ?
C11 N6 C10 C9 99.6(5) . . . . ?
Zn2 N6 C10 C9 -16.3(5) . . . . ?
N5 C9 C10 N6 45.4(6) . . . . ?
C10 N6 C11 C12 -76.6(6) . . . . ?
Zn2 N6 C11 C12 41.3(5) . . . . ?
C13 N7 C12 C11 160.3(5) . . . . ?
Zn2 N7 C12 C11 36.0(5) . . . . ?
N6 C11 C12 N7 -53.6(6) . . . . ?
C12 N7 C13 C14 -177.4(4) . . . . ?
Zn2 N7 C13 C14 -54.2(5) . . . . ?
C15 N8 C14 C13 -169.7(4) . . . . ?
Zn2 N8 C14 C13 -28.8(5) . . . . ?
N7 C13 C14 N8 53.7(6) . . . . ?
C14 N8 C15 C16 -72.0(5) . . . . ?
Zn2 N8 C15 C16 152.8(3) . . . . ?
C1 N1 C16 C15 169.9(4) . . . . ?
Zn1 N1 C16 C15 -74.2(4) . . . . ?
N8 C15 C16 N1 -62.2(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        28.32
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         2.271
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.157