# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2003

data_global

_audit_creation_method           'SHELXL-97 plus manual editing'

_journal_coden_Cambridge         182

loop_
_publ_author_name
J.K.M.Sanders
A.M.Belenguer
A.D.Bond
A.L.Kieran
_publ_contact_author_name        'Prof Jeremy K. M. Sanders'
_publ_contact_author_address     
;
Cambridge Centre for Molecular Recognition
University of Cambridge
Lensfield Road
Cambridge
Cambs
CB2 1EW
UNITED KINGDOM
;
_publ_contact_author_email       JKMS@CAM.AC.UK

_publ_requested_journal          'Chemical Communications'

_publ_section_title              
;
Dynamic combinatorial libraries of
metalloporphyrins: templated amplification of disulfide-linked oligomers
;

data_js0215
_database_code_CSD               218740

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C130 H168 N10 S4 Zn2, (C H Cl3)2'
_chemical_formula_sum            'C132 H170 Cl6 N10 S4 Zn2'
_chemical_formula_weight         2368.46

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'
S S 0.1246 0.1234 '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   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   13.6594(3)
_cell_length_b                   21.1379(5)
_cell_length_c                   21.4513(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.534(1)
_cell_angle_gamma                90.00
_cell_volume                     6153.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    23351
_cell_measurement_theta_min      1.02
_cell_measurement_theta_max      22.46

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2516
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_process_details   'Sortav Blessing (1995)'

_exptl_special_details           
;
Disorder of one hexyl chain and DABCO moiety.
Restraints placed on hexyl chain geometry and on ADPs
of terminal C atoms in disordered chain (ISOR).
Residual electron density associated with hexyl chains.
;

_diffrn_ambient_temperature      220(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  'Nonius KappaCCD'
_diffrn_measurement_method       'Thin slice \w and \f scans'
_diffrn_standards_number         0
_diffrn_reflns_number            28071
_diffrn_reflns_av_R_equivalents  0.0975
_diffrn_reflns_av_sigmaI/netI    0.0828
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.52
_diffrn_reflns_theta_max         22.46
_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        22.46
_diffrn_measured_fraction_theta_full 0.994
_reflns_number_total             7955
_reflns_number_gt                5512
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Collect (Nonius, 1998)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
;
HKL Denzo and Scalepack (Otwinowski & Minor, 1997)
;
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'SHELXTL v6.12 (Bruker AXS, 2001)'

_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^)+(0.0919P)^2^+25.9296P] 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         7955
_refine_ls_number_parameters     758
_refine_ls_number_restraints     86
_refine_ls_R_factor_all          0.1192
_refine_ls_R_factor_gt           0.0767
_refine_ls_wR_factor_ref         0.2132
_refine_ls_wR_factor_gt          0.1821
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.656
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.094

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 0.09157(5) -0.12011(3) 0.10492(3) 0.0257(2) Uani 1 1 d . . .
S1 S 0.2118(2) -0.26557(13) -0.28786(12) 0.0749(8) Uani 1 1 d . . .
S2 S -0.1828(2) 0.17187(13) 0.28326(15) 0.0818(8) Uani 1 1 d . . .
N1 N -0.0202(4) -0.1171(2) 0.1637(2) 0.0278(13) Uani 1 1 d . B .
N2 N 0.1713(4) -0.0625(2) 0.1716(2) 0.0281(13) Uani 1 1 d . B .
N3 N 0.2178(4) -0.1415(2) 0.0640(2) 0.0283(13) Uani 1 1 d . B .
N4 N 0.0280(4) -0.1985(2) 0.0564(2) 0.0261(12) Uani 1 1 d . B .
C1 C -0.1030(5) -0.1543(3) 0.1555(3) 0.0294(16) Uani 1 1 d . . .
C2 C -0.1665(5) -0.1406(3) 0.2020(3) 0.0334(17) Uani 1 1 d D A .
C3 C -0.1245(5) -0.0934(3) 0.2386(3) 0.0333(17) Uani 1 1 d . . .
C4 C -0.0294(5) -0.0793(3) 0.2154(3) 0.0303(16) Uani 1 1 d . B .
C5 C 0.0443(5) -0.0368(3) 0.2408(3) 0.0298(16) Uani 1 1 d . . .
C6 C 0.1386(5) -0.0296(3) 0.2221(3) 0.0275(15) Uani 1 1 d . B .
C7 C 0.2201(5) 0.0089(3) 0.2518(3) 0.0333(17) Uani 1 1 d . . .
C8 C 0.2973(5) -0.0007(3) 0.2188(3) 0.0358(17) Uani 1 1 d D B .
C9 C 0.2656(5) -0.0446(3) 0.1680(3) 0.0283(15) Uani 1 1 d . . .
C10 C 0.3236(5) -0.0640(3) 0.1228(3) 0.0347(17) Uani 1 1 d . B .
H10A H 0.3867 -0.0457 0.1257 0.042 Uiso 1 1 calc R . .
C11 C 0.3024(5) -0.1066(3) 0.0737(3) 0.0313(16) Uani 1 1 d . . .
C12 C 0.3668(4) -0.1224(3) 0.0276(3) 0.0334(16) Uani 1 1 d D B .
C13 C 0.3244(5) -0.1688(3) -0.0081(3) 0.0348(17) Uani 1 1 d . . .
C14 C 0.2282(5) -0.1813(3) 0.0143(3) 0.0283(16) Uani 1 1 d . B .
C15 C 0.1584(5) -0.2267(3) -0.0092(3) 0.0292(16) Uani 1 1 d . . .
C16 C 0.0633(5) -0.2350(3) 0.0114(3) 0.0303(16) Uani 1 1 d . B .
C17 C -0.0117(5) -0.2813(3) -0.0112(3) 0.0373(18) Uani 1 1 d . . .
C18 C -0.0912(5) -0.2702(4) 0.0193(4) 0.046(2) Uani 1 1 d D B .
C19 C -0.0644(5) -0.2191(3) 0.0624(3) 0.0336(17) Uani 1 1 d . . .
C20 C -0.1233(5) -0.1982(3) 0.1072(3) 0.0392(18) Uani 1 1 d . B .
H20A H -0.1864 -0.2165 0.1045 0.047 Uiso 1 1 calc R . .
C21 C -0.1702(6) -0.0636(4) 0.2925(4) 0.047(2) Uani 1 1 d . B .
H21A H -0.2389 -0.0760 0.2903 0.071 Uiso 1 1 calc R . .
H21B H -0.1657 -0.0179 0.2897 0.071 Uiso 1 1 calc R . .
H21C H -0.1353 -0.0779 0.3319 0.071 Uiso 1 1 calc R . .
C22 C 0.2229(6) 0.0541(4) 0.3069(4) 0.051(2) Uani 1 1 d . B .
H22A H 0.2862 0.0754 0.3126 0.077 Uiso 1 1 calc R . .
H22B H 0.2134 0.0306 0.3446 0.077 Uiso 1 1 calc R . .
H22C H 0.1708 0.0852 0.2987 0.077 Uiso 1 1 calc R . .
C23 C 0.3696(6) -0.1978(4) -0.0632(4) 0.051(2) Uani 1 1 d . B .
H23A H 0.4275 -0.1738 -0.0710 0.076 Uiso 1 1 calc R . .
H23B H 0.3218 -0.1969 -0.1003 0.076 Uiso 1 1 calc R . .
H23C H 0.3882 -0.2413 -0.0534 0.076 Uiso 1 1 calc R . .
C24 C -0.0077(6) -0.3347(4) -0.0578(4) 0.048(2) Uani 1 1 d . B .
H24A H -0.0623 -0.3634 -0.0546 0.072 Uiso 1 1 calc R . .
H24B H 0.0540 -0.3574 -0.0487 0.072 Uiso 1 1 calc R . .
H24C H -0.0121 -0.3175 -0.1000 0.072 Uiso 1 1 calc R . .
C25 C -0.2593(5) -0.1778(3) 0.2099(4) 0.048(2) Uani 0.50 1 d PD A 1
H25A H -0.2975 -0.1834 0.1688 0.057 Uiso 0.50 1 calc PR A 1
H25B H -0.2998 -0.1537 0.2364 0.057 Uiso 0.50 1 calc PR A 1
C26 C -0.2358(6) -0.2435(4) 0.2399(4) 0.066(3) Uani 0.50 1 d PD A 1
H26A H -0.2977 -0.2668 0.2409 0.079 Uiso 0.50 1 calc PR A 1
H26B H -0.1952 -0.2673 0.2132 0.079 Uiso 0.50 1 calc PR A 1
C27 C -0.1828(8) -0.2409(4) 0.3055(4) 0.084(3) Uani 0.50 1 d PD A 1
H27A H -0.2190 -0.2122 0.3305 0.101 Uiso 0.50 1 calc PR A 1
H27B H -0.1174 -0.2225 0.3033 0.101 Uiso 0.50 1 calc PR A 1
C28 C -0.1699(15) -0.3042(8) 0.3400(10) 0.104(9) Uani 0.50 1 d PDU A 1
H28A H -0.1217 -0.2997 0.3773 0.125 Uiso 0.50 1 calc PR A 1
H28B H -0.1455 -0.3362 0.3125 0.125 Uiso 0.50 1 calc PR A 1
C29 C -0.2698(15) -0.3250(11) 0.3595(13) 0.114(9) Uani 0.50 1 d PDU A 1
H29A H -0.3034 -0.2883 0.3754 0.137 Uiso 0.50 1 calc PR A 1
H29B H -0.3113 -0.3415 0.3228 0.137 Uiso 0.50 1 calc PR A 1
C30 C -0.256(2) -0.3758(15) 0.4101(14) 0.142(14) Uani 0.50 1 d PDU A 1
H30A H -0.3198 -0.3859 0.4239 0.213 Uiso 0.50 1 calc PR A 1
H30B H -0.2123 -0.3603 0.4455 0.213 Uiso 0.50 1 calc PR A 1
H30C H -0.2286 -0.4134 0.3933 0.213 Uiso 0.50 1 calc PR A 1
C25' C -0.2593(5) -0.1778(3) 0.2099(4) 0.048(2) Uani 0.50 1 d P A 2
H25C H -0.2975 -0.1834 0.1688 0.057 Uiso 0.50 1 calc PR A 2
H25D H -0.2998 -0.1537 0.2364 0.057 Uiso 0.50 1 calc PR A 2
C26' C -0.2358(6) -0.2435(4) 0.2399(4) 0.066(3) Uani 0.50 1 d P A 2
H26C H -0.2977 -0.2668 0.2409 0.079 Uiso 0.50 1 calc PR A 2
H26D H -0.1952 -0.2673 0.2132 0.079 Uiso 0.50 1 calc PR A 2
C27' C -0.1828(8) -0.2409(4) 0.3055(4) 0.084(3) Uani 0.50 1 d PD A 2
H27C H -0.2302 -0.2286 0.3343 0.101 Uiso 0.50 1 calc PR A 2
H27D H -0.1324 -0.2078 0.3069 0.101 Uiso 0.50 1 calc PR A 2
C28' C -0.1332(13) -0.3027(7) 0.3292(10) 0.102(9) Uani 0.50 1 d PDU A 2
H28C H -0.0917 -0.3178 0.2978 0.122 Uiso 0.50 1 calc PR A 2
H28D H -0.0899 -0.2938 0.3678 0.122 Uiso 0.50 1 calc PR A 2
C29' C -0.2036(16) -0.3555(7) 0.3424(9) 0.086(6) Uani 0.50 1 d PDU A 2
H29C H -0.1668 -0.3954 0.3464 0.104 Uiso 0.50 1 calc PR A 2
H29D H -0.2540 -0.3595 0.3063 0.104 Uiso 0.50 1 calc PR A 2
C30' C -0.2547(18) -0.3460(13) 0.4013(11) 0.086(7) Uani 0.50 1 d PDU A 2
H30D H -0.2970 -0.3819 0.4069 0.129 Uiso 0.50 1 calc PR A 2
H30E H -0.2941 -0.3077 0.3971 0.129 Uiso 0.50 1 calc PR A 2
H30F H -0.2056 -0.3422 0.4375 0.129 Uiso 0.50 1 calc PR A 2
C31 C 0.3994(5) 0.0273(4) 0.2336(3) 0.046(2) Uani 1 1 d D . .
H31A H 0.3935 0.0726 0.2422 0.055 Uiso 1 1 calc R B .
H31B H 0.4354 0.0228 0.1968 0.055 Uiso 1 1 calc R . .
C32 C 0.4582(5) -0.0047(4) 0.2902(4) 0.063(3) Uani 1 1 d D B .
H32A H 0.4178 -0.0057 0.3251 0.075 Uiso 1 1 calc R . .
H32B H 0.4721 -0.0486 0.2792 0.075 Uiso 1 1 calc R . .
C33 C 0.5553(5) 0.0286(4) 0.3117(4) 0.063(2) Uani 1 1 d D . .
H33A H 0.5985 0.0259 0.2783 0.076 Uiso 1 1 calc R B .
H33B H 0.5422 0.0735 0.3188 0.076 Uiso 1 1 calc R . .
C34 C 0.6085(5) 0.0005(4) 0.3716(4) 0.061(2) Uani 1 1 d D B .
H34A H 0.5625 -0.0016 0.4034 0.073 Uiso 1 1 calc R . .
H34B H 0.6285 -0.0429 0.3630 0.073 Uiso 1 1 calc R . .
C35 C 0.6988(6) 0.0378(4) 0.3978(4) 0.063(2) Uani 1 1 d D . .
H35A H 0.6787 0.0808 0.4079 0.075 Uiso 1 1 calc R B .
H35B H 0.7441 0.0411 0.3656 0.075 Uiso 1 1 calc R . .
C36 C 0.7525(8) 0.0073(6) 0.4565(5) 0.091(3) Uani 1 1 d D B .
H36A H 0.8087 0.0332 0.4722 0.137 Uiso 1 1 calc R . .
H36B H 0.7751 -0.0345 0.4463 0.137 Uiso 1 1 calc R . .
H36C H 0.7079 0.0039 0.4885 0.137 Uiso 1 1 calc R . .
C37 C 0.4642(4) -0.0891(3) 0.0225(3) 0.0405(18) Uani 1 1 d D . .
H37A H 0.4600 -0.0457 0.0380 0.049 Uiso 1 1 calc R B .
H37B H 0.4751 -0.0868 -0.0218 0.049 Uiso 1 1 calc R . .
C38 C 0.5522(4) -0.1220(4) 0.0591(4) 0.052(2) Uani 1 1 d D B .
H38A H 0.5650 -0.1620 0.0384 0.063 Uiso 1 1 calc R . .
H38B H 0.5364 -0.1318 0.1015 0.063 Uiso 1 1 calc R . .
C39 C 0.6451(5) -0.0807(4) 0.0637(4) 0.061(2) Uani 1 1 d D . .
H39A H 0.7032 -0.1076 0.0736 0.073 Uiso 1 1 calc R B .
H39B H 0.6500 -0.0608 0.0229 0.073 Uiso 1 1 calc R . .
C40 C 0.6444(6) -0.0296(4) 0.1136(4) 0.066(3) Uani 1 1 d D B .
H40A H 0.6448 -0.0495 0.1548 0.080 Uiso 1 1 calc R . .
H40B H 0.5836 -0.0048 0.1055 0.080 Uiso 1 1 calc R . .
C41 C 0.7327(7) 0.0147(5) 0.1145(5) 0.092(4) Uani 1 1 d D . .
H41A H 0.7935 -0.0101 0.1216 0.111 Uiso 1 1 calc R B .
H41B H 0.7313 0.0356 0.0736 0.111 Uiso 1 1 calc R . .
C42 C 0.7327(11) 0.0644(5) 0.1653(6) 0.126(5) Uani 1 1 d D B .
H42A H 0.7876 0.0931 0.1630 0.189 Uiso 1 1 calc R . .
H42B H 0.7391 0.0441 0.2061 0.189 Uiso 1 1 calc R . .
H42C H 0.6714 0.0880 0.1595 0.189 Uiso 1 1 calc R . .
C43 C -0.1970(6) -0.2962(4) 0.0055(4) 0.074(3) Uani 1 1 d D . .
H43A H -0.2440 -0.2618 0.0094 0.088 Uiso 1 1 calc R B .
H43B H -0.2070 -0.3118 -0.0378 0.088 Uiso 1 1 calc R . .
C44 C -0.2169(6) -0.3487(4) 0.0493(5) 0.077(3) Uani 1 1 d D B .
H44A H -0.1977 -0.3353 0.0927 0.092 Uiso 1 1 calc R . .
H44B H -0.1772 -0.3857 0.0409 0.092 Uiso 1 1 calc R . .
C45 C -0.3279(5) -0.3669(4) 0.0409(5) 0.079(3) Uani 1 1 d D . .
H45A H -0.3517 -0.3682 -0.0040 0.095 Uiso 1 1 calc R B .
H45B H -0.3359 -0.4092 0.0583 0.095 Uiso 1 1 calc R . .
C46 C -0.3897(6) -0.3195(5) 0.0736(6) 0.087(3) Uani 1 1 d D B .
H46A H -0.3654 -0.3180 0.1184 0.105 Uiso 1 1 calc R . .
H46B H -0.3817 -0.2773 0.0561 0.105 Uiso 1 1 calc R . .
C47 C -0.4979(6) -0.3368(5) 0.0661(5) 0.086(3) Uani 1 1 d D . .
H47A H -0.5233 -0.3354 0.0215 0.104 Uiso 1 1 calc R B .
H47B H -0.5055 -0.3802 0.0810 0.104 Uiso 1 1 calc R . .
C48 C -0.5574(7) -0.2925(5) 0.1023(5) 0.086(3) Uani 1 1 d D B .
H48A H -0.6221 -0.3105 0.1049 0.129 Uiso 1 1 calc R . .
H48B H -0.5642 -0.2520 0.0810 0.129 Uiso 1 1 calc R . .
H48C H -0.5240 -0.2866 0.1443 0.129 Uiso 1 1 calc R . .
C49 C 0.0215(5) 0.0015(3) 0.2960(3) 0.0317(16) Uani 1 1 d . B .
C50 C -0.0152(5) 0.0621(3) 0.2891(3) 0.0396(18) Uani 1 1 d . . .
H50A H -0.0276 0.0794 0.2487 0.047 Uiso 1 1 calc R B .
C51 C -0.0344(6) 0.0985(3) 0.3408(4) 0.0433(19) Uani 1 1 d . B .
C52 C -0.0182(6) 0.0714(4) 0.4002(4) 0.048(2) Uani 1 1 d . . .
H52A H -0.0330 0.0946 0.4353 0.058 Uiso 1 1 calc R B .
C53 C 0.0194(6) 0.0109(4) 0.4085(4) 0.051(2) Uani 1 1 d . B .
H53A H 0.0312 -0.0067 0.4489 0.061 Uiso 1 1 calc R . .
C54 C 0.0395(6) -0.0238(4) 0.3562(3) 0.0404(18) Uani 1 1 d . . .
H54A H 0.0657 -0.0648 0.3616 0.048 Uiso 1 1 calc R B .
C55 C -0.0681(7) 0.1667(4) 0.3342(5) 0.068(3) Uani 1 1 d . . .
H55A H -0.0176 0.1920 0.3167 0.082 Uiso 1 1 calc R B .
H55B H -0.0770 0.1839 0.3756 0.082 Uiso 1 1 calc R . .
C56 C 0.1860(5) -0.2709(3) -0.0587(3) 0.0313(16) Uani 1 1 d . B .
C57 C 0.1527(5) -0.2620(3) -0.1214(3) 0.0395(18) Uani 1 1 d . . .
H57A H 0.1125 -0.2270 -0.1333 0.047 Uiso 1 1 calc R B .
C58 C 0.1779(6) -0.3042(4) -0.1678(3) 0.0423(19) Uani 1 1 d . B .
C59 C 0.2389(6) -0.3551(4) -0.1489(4) 0.050(2) Uani 1 1 d . . .
H59A H 0.2568 -0.3838 -0.1791 0.060 Uiso 1 1 calc R B .
C60 C 0.2735(6) -0.3638(4) -0.0863(4) 0.052(2) Uani 1 1 d . B .
H60A H 0.3158 -0.3979 -0.0742 0.062 Uiso 1 1 calc R . .
C61 C 0.2458(6) -0.3224(3) -0.0417(4) 0.0436(19) Uani 1 1 d . . .
H61A H 0.2678 -0.3293 0.0009 0.052 Uiso 1 1 calc R B .
C62 C 0.1338(7) -0.2985(4) -0.2343(4) 0.066(3) Uani 1 1 d . . .
H62A H 0.0745 -0.2722 -0.2355 0.079 Uiso 1 1 calc R B .
H62B H 0.1129 -0.3407 -0.2494 0.079 Uiso 1 1 calc R . .
N5 N 0.0340(4) -0.0445(2) 0.0383(2) 0.0267(13) Uani 0.50 1 d P B 1
C63 C 0.0294(13) -0.0673(7) -0.0284(6) 0.043(4) Uani 0.50 1 d P B 1
H63A H 0.0957 -0.0795 -0.0372 0.065 Uiso 0.50 1 d PR B 1
H63B H -0.0143 -0.1041 -0.0336 0.065 Uiso 0.50 1 d PR B 1
C64 C 0.0989(13) 0.0111(7) 0.0419(8) 0.052(4) Uani 0.50 1 d P . 1
H64A H 0.1039 0.0282 0.0846 0.078 Uiso 0.50 1 d PR . 1
H64B H 0.1645 -0.0013 0.0320 0.078 Uiso 0.50 1 d PR . 1
C65 C -0.0647(12) -0.0247(8) 0.0504(8) 0.053(4) Uani 0.50 1 d P . 1
H65A H -0.1089 -0.0614 0.0457 0.079 Uiso 0.50 1 d PR . 1
H65B H -0.0614 -0.0087 0.0935 0.079 Uiso 0.50 1 d PR . 1
N5' N 0.0340(4) -0.0445(2) 0.0383(2) 0.0267(13) Uani 0.50 1 d P B 2
C63' C 0.1081(11) -0.0267(8) -0.0048(8) 0.048(4) Uani 0.50 1 d P B 2
H63C H 0.1676 -0.0111 0.0203 0.072 Uiso 0.50 1 d PR B 2
H63D H 0.1246 -0.0638 -0.0289 0.072 Uiso 0.50 1 d PR B 2
C64' C 0.0138(13) 0.0144(7) 0.0742(6) 0.043(4) Uani 0.50 1 d P B 2
H64C H -0.0351 0.0047 0.1029 0.064 Uiso 0.50 1 d PR B 2
H64D H 0.0751 0.0286 0.0984 0.064 Uiso 0.50 1 d PR B 2
C65' C -0.0584(12) -0.0645(7) 0.0027(7) 0.044(4) Uani 0.50 1 d P B 2
H65C H -0.0477 -0.1032 -0.0208 0.065 Uiso 0.50 1 d PR B 2
H65D H -0.1065 -0.0729 0.0323 0.065 Uiso 0.50 1 d PR B 2
C100 C 0.4594(8) 0.7793(5) 0.3004(5) 0.080(3) Uani 1 1 d . . .
H10B H 0.3908 0.7818 0.3109 0.096 Uiso 1 1 calc R . .
Cl1 Cl 0.4669(3) 0.82368(15) 0.23107(17) 0.1082(11) Uani 1 1 d . . .
Cl2 Cl 0.4863(3) 0.70001(14) 0.28754(16) 0.1057(11) Uani 1 1 d . . .
Cl3 Cl 0.5353(3) 0.81177(17) 0.36130(17) 0.1125(11) Uani 1 1 d . . .

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 0.0309(4) 0.0237(4) 0.0222(4) -0.0005(3) 0.0019(3) -0.0009(4)
S1 0.098(2) 0.0715(17) 0.0586(15) 0.0052(13) 0.0242(14) 0.0286(15)
S2 0.0762(18) 0.0588(16) 0.108(2) 0.0014(15) -0.0006(16) -0.0020(14)
N1 0.036(3) 0.026(3) 0.022(3) 0.003(2) 0.006(2) 0.002(3)
N2 0.034(3) 0.027(3) 0.023(3) 0.001(2) 0.001(2) -0.002(3)
N3 0.034(3) 0.027(3) 0.024(3) -0.005(2) 0.003(2) 0.004(3)
N4 0.032(3) 0.021(3) 0.025(3) 0.000(2) 0.002(2) -0.002(3)
C1 0.033(4) 0.025(4) 0.030(4) 0.002(3) 0.003(3) 0.001(3)
C2 0.039(4) 0.033(4) 0.029(4) 0.003(3) 0.010(3) 0.002(3)
C3 0.039(4) 0.031(4) 0.032(4) 0.004(3) 0.009(3) 0.001(3)
C4 0.040(4) 0.027(4) 0.025(4) 0.004(3) 0.009(3) 0.005(3)
C5 0.039(4) 0.030(4) 0.019(4) 0.000(3) -0.001(3) 0.002(3)
C6 0.035(4) 0.025(4) 0.021(4) 0.002(3) -0.004(3) -0.002(3)
C7 0.044(4) 0.025(4) 0.029(4) -0.009(3) -0.001(3) -0.003(3)
C8 0.040(4) 0.032(4) 0.035(4) 0.002(3) -0.001(3) -0.002(3)
C9 0.033(4) 0.027(4) 0.024(4) -0.001(3) 0.000(3) -0.004(3)
C10 0.029(4) 0.033(4) 0.041(4) 0.000(3) 0.001(3) -0.007(3)
C11 0.028(4) 0.031(4) 0.035(4) 0.002(3) 0.005(3) -0.002(3)
C12 0.030(4) 0.033(4) 0.038(4) 0.001(3) 0.007(3) 0.000(3)
C13 0.040(4) 0.035(4) 0.030(4) -0.003(3) 0.005(3) 0.002(3)
C14 0.036(4) 0.025(4) 0.024(4) 0.008(3) 0.007(3) 0.002(3)
C15 0.037(4) 0.024(4) 0.027(4) 0.001(3) 0.004(3) 0.002(3)
C16 0.043(4) 0.023(4) 0.025(4) -0.001(3) 0.002(3) 0.002(3)
C17 0.047(5) 0.031(4) 0.034(4) -0.005(3) 0.005(3) -0.009(4)
C18 0.041(5) 0.039(5) 0.059(5) -0.019(4) 0.011(4) -0.019(4)
C19 0.035(4) 0.029(4) 0.037(4) -0.003(3) 0.006(3) -0.002(3)
C20 0.038(4) 0.036(4) 0.045(5) -0.001(4) 0.009(4) -0.013(3)
C21 0.046(5) 0.053(5) 0.048(5) -0.011(4) 0.024(4) 0.000(4)
C22 0.055(5) 0.057(5) 0.042(5) -0.026(4) 0.008(4) -0.018(4)
C23 0.053(5) 0.055(5) 0.047(5) -0.016(4) 0.021(4) -0.013(4)
C24 0.055(5) 0.039(4) 0.051(5) -0.018(4) 0.015(4) -0.013(4)
C25 0.041(5) 0.050(5) 0.054(5) -0.009(4) 0.017(4) -0.008(4)
C26 0.062(6) 0.053(6) 0.088(7) -0.001(5) 0.025(5) -0.024(5)
C27 0.114(9) 0.073(7) 0.068(7) 0.022(6) 0.019(6) -0.010(6)
C28 0.103(10) 0.104(10) 0.107(10) 0.003(5) 0.014(5) -0.005(5)
C29 0.115(10) 0.113(10) 0.114(10) 0.002(5) 0.010(5) -0.003(5)
C30 0.142(15) 0.142(15) 0.142(15) 0.002(5) 0.016(5) 0.000(5)
C25' 0.041(5) 0.050(5) 0.054(5) -0.009(4) 0.017(4) -0.008(4)
C26' 0.062(6) 0.053(6) 0.088(7) -0.001(5) 0.025(5) -0.024(5)
C27' 0.114(9) 0.073(7) 0.068(7) 0.022(6) 0.019(6) -0.010(6)
C28' 0.102(10) 0.100(10) 0.103(10) 0.003(5) 0.012(5) 0.001(5)
C29' 0.090(8) 0.081(8) 0.087(8) 0.001(5) 0.008(5) 0.000(5)
C30' 0.090(8) 0.084(8) 0.084(8) 0.001(5) 0.008(5) -0.002(5)
C31 0.045(5) 0.053(5) 0.041(5) -0.019(4) 0.002(4) -0.014(4)
C32 0.043(5) 0.057(6) 0.083(7) -0.003(5) -0.018(5) -0.014(4)
C33 0.059(6) 0.067(6) 0.063(6) -0.009(5) 0.002(5) -0.005(5)
C34 0.046(5) 0.065(6) 0.069(6) -0.010(5) 0.000(4) 0.004(5)
C35 0.047(5) 0.070(6) 0.069(6) -0.018(5) 0.000(4) -0.002(5)
C36 0.077(7) 0.112(9) 0.078(8) 0.004(7) -0.020(6) -0.010(7)
C37 0.040(4) 0.037(4) 0.046(5) -0.005(4) 0.008(4) -0.005(4)
C38 0.040(5) 0.049(5) 0.067(6) 0.009(4) 0.003(4) 0.005(4)
C39 0.032(5) 0.073(6) 0.075(6) 0.013(5) 0.000(4) 0.003(4)
C40 0.053(6) 0.065(6) 0.076(7) 0.013(5) -0.013(5) -0.010(5)
C41 0.071(7) 0.093(8) 0.106(9) 0.025(7) -0.022(6) -0.028(6)
C42 0.153(13) 0.088(9) 0.124(12) 0.011(8) -0.045(10) -0.045(9)
C43 0.099(8) 0.054(6) 0.072(7) -0.026(5) 0.028(6) -0.027(6)
C44 0.084(7) 0.058(6) 0.082(7) 0.003(5) -0.017(6) 0.019(6)
C45 0.059(6) 0.071(7) 0.108(9) -0.012(6) 0.009(6) -0.025(5)
C46 0.060(6) 0.069(7) 0.132(10) 0.007(7) 0.007(6) -0.004(6)
C47 0.074(7) 0.091(8) 0.095(8) 0.003(7) 0.015(6) -0.019(6)
C48 0.083(7) 0.084(8) 0.092(8) 0.002(6) 0.017(6) -0.005(6)
C49 0.036(4) 0.027(4) 0.033(4) -0.002(3) 0.006(3) 0.007(3)
C50 0.048(5) 0.033(4) 0.038(4) -0.002(3) 0.005(3) -0.003(4)
C51 0.052(5) 0.031(4) 0.047(5) -0.010(4) 0.008(4) 0.000(4)
C52 0.057(5) 0.052(5) 0.038(5) -0.026(4) 0.014(4) -0.005(4)
C53 0.067(6) 0.052(5) 0.033(5) -0.011(4) 0.006(4) -0.003(4)
C54 0.054(5) 0.040(4) 0.029(4) -0.001(3) 0.008(3) 0.007(4)
C55 0.086(7) 0.037(5) 0.082(7) -0.017(5) 0.010(5) 0.020(5)
C56 0.042(4) 0.024(4) 0.028(4) -0.004(3) 0.005(3) -0.003(3)
C57 0.042(4) 0.035(4) 0.043(5) -0.006(3) 0.011(4) -0.006(3)
C58 0.047(5) 0.047(5) 0.034(4) -0.012(4) 0.010(4) -0.015(4)
C59 0.053(5) 0.038(5) 0.063(6) -0.024(4) 0.023(4) -0.008(4)
C60 0.057(5) 0.040(5) 0.058(6) -0.009(4) 0.007(4) 0.015(4)
C61 0.055(5) 0.035(4) 0.040(5) -0.003(4) 0.004(4) 0.007(4)
C62 0.099(7) 0.061(6) 0.037(5) -0.016(4) 0.007(5) -0.005(5)
N5 0.028(3) 0.023(3) 0.029(3) -0.001(2) 0.001(2) 0.002(2)
C63 0.071(11) 0.040(9) 0.018(8) 0.002(6) 0.003(7) 0.009(8)
C64 0.060(11) 0.038(9) 0.055(11) 0.008(8) -0.010(9) -0.024(8)
C65 0.057(11) 0.060(11) 0.043(10) 0.022(9) 0.012(8) 0.005(9)
N5' 0.028(3) 0.023(3) 0.029(3) -0.001(2) 0.001(2) 0.002(2)
C63' 0.040(9) 0.057(11) 0.048(10) 0.022(9) 0.011(8) 0.016(8)
C64' 0.076(12) 0.029(8) 0.021(8) 0.005(6) -0.005(8) 0.011(8)
C65' 0.057(10) 0.031(8) 0.038(9) 0.009(7) -0.018(8) -0.015(8)
C100 0.073(7) 0.074(7) 0.098(8) 0.000(6) 0.030(6) -0.001(6)
Cl1 0.139(3) 0.0769(19) 0.112(3) 0.0162(18) 0.028(2) -0.0085(19)
Cl2 0.151(3) 0.0687(18) 0.105(2) 0.0058(16) 0.044(2) 0.0044(19)
Cl3 0.110(2) 0.112(3) 0.115(3) -0.016(2) 0.013(2) -0.021(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.

Least-squares planes (x,y,z in crystal coordinates) and deviations from them
(* indicates atom used to define plane)

3.8902 (0.0236) x - 15.0725 (0.0253) y + 12.9584 (0.0288) z = 3.8197 (0.0026)

*   -0.0115 (0.0025)  N1
*    0.0116 (0.0026)  N2
*   -0.0116 (0.0026)  N3
*    0.0115 (0.0025)  N4
-0.2935 (0.0026)  Zn1

Rms deviation of fitted atoms =   0.0116
;

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 2.072(5) . ?
Zn1 N2 2.088(5) . ?
Zn1 N1 2.089(5) . ?
Zn1 N4 2.091(5) . ?
Zn1 N5 2.227(5) . ?
S1 C62 1.793(9) . ?
S1 S2 2.024(4) 3 ?
S2 C55 1.809(10) . ?
S2 S1 2.024(4) 3 ?
N1 C1 1.372(8) . ?
N1 C4 1.384(8) . ?
N2 C9 1.352(8) . ?
N2 C6 1.403(8) . ?
N3 C11 1.367(8) . ?
N3 C14 1.379(8) . ?
N4 C19 1.355(8) . ?
N4 C16 1.367(8) . ?
C1 C20 1.396(10) . ?
C1 C2 1.423(9) . ?
C2 C3 1.357(9) . ?
C2 C25 1.517(7) . ?
C3 C4 1.474(9) . ?
C3 C21 1.511(10) . ?
C4 C5 1.412(9) . ?
C5 C6 1.400(9) . ?
C5 C49 1.496(9) . ?
C6 C7 1.465(9) . ?
C7 C8 1.352(9) . ?
C7 C22 1.516(9) . ?
C8 C9 1.457(9) . ?
C8 C31 1.516(7) . ?
C9 C10 1.383(9) . ?
C10 C11 1.392(10) . ?
C10 H10A 0.9400 . ?
C11 C12 1.436(9) . ?
C12 C13 1.336(9) . ?
C12 C37 1.520(7) . ?
C13 C14 1.473(9) . ?
C13 C23 1.523(10) . ?
C14 C15 1.404(9) . ?
C15 C16 1.430(9) . ?
C15 C56 1.496(9) . ?
C16 C17 1.459(10) . ?
C17 C18 1.350(10) . ?
C17 C24 1.514(10) . ?
C18 C19 1.442(10) . ?
C18 C43 1.542(8) . ?
C19 C20 1.394(10) . ?
C20 H20A 0.9400 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 C26 1.549(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C26 C27 1.509(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C27 C28 1.529(10) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 C29 1.537(10) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C29 C30 1.523(10) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C28' C29' 1.520(10) . ?
C28' H28C 0.9800 . ?
C28' H28D 0.9800 . ?
C29' C30' 1.526(10) . ?
C29' H29C 0.9800 . ?
C29' H29D 0.9800 . ?
C30' H30D 0.9700 . ?
C30' H30E 0.9700 . ?
C30' H30F 0.9700 . ?
C31 C32 1.535(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C32 C33 1.526(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C33 C34 1.523(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C34 C35 1.518(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C35 C36 1.527(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
C37 C38 1.527(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C38 C39 1.533(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C39 C40 1.523(8) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C40 C41 1.525(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C41 C42 1.515(9) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C43 C44 1.498(8) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C44 C45 1.554(8) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C45 C46 1.530(8) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C46 C47 1.513(8) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C47 C48 1.512(8) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
C49 C50 1.377(10) . ?
C49 C54 1.394(10) . ?
C50 C51 1.399(10) . ?
C50 H50A 0.9400 . ?
C51 C52 1.392(11) . ?
C51 C55 1.515(11) . ?
C52 C53 1.382(11) . ?
C52 H52A 0.9400 . ?
C53 C54 1.393(10) . ?
C53 H53A 0.9400 . ?
C54 H54A 0.9400 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C56 C57 1.382(10) . ?
C56 C61 1.385(10) . ?
C57 C58 1.408(10) . ?
C57 H57A 0.9400 . ?
C58 C59 1.392(11) . ?
C58 C62 1.490(11) . ?
C59 C60 1.385(12) . ?
C59 H59A 0.9400 . ?
C60 C61 1.381(11) . ?
C60 H60A 0.9400 . ?
C61 H61A 0.9400 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
N5 C65 1.463(17) . ?
N5 C64 1.468(15) . ?
N5 C63 1.504(14) . ?
C63 H63A 0.9799 . ?
C63 H63B 0.9799 . ?
C64 H64A 0.9801 . ?
C64 H64B 0.9799 . ?
C65 H65A 0.9802 . ?
C65 H65B 0.9800 . ?
C63' H63C 0.9799 . ?
C63' H63D 0.9801 . ?
C64' H64C 0.9800 . ?
C64' H64D 0.9801 . ?
C65' H65C 0.9799 . ?
C65' H65D 0.9799 . ?
C100 Cl3 1.716(12) . ?
C100 Cl2 1.744(11) . ?
C100 Cl1 1.771(11) . ?
C100 H10B 0.9900 . ?

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 N2 91.3(2) . . ?
N3 Zn1 N1 164.4(2) . . ?
N2 Zn1 N1 86.0(2) . . ?
N3 Zn1 N4 86.3(2) . . ?
N2 Zn1 N4 163.2(2) . . ?
N1 Zn1 N4 91.9(2) . . ?
N3 Zn1 N5 97.7(2) . . ?
N2 Zn1 N5 98.0(2) . . ?
N1 Zn1 N5 97.87(19) . . ?
N4 Zn1 N5 98.80(19) . . ?
C62 S1 S2 102.4(3) . 3 ?
C55 S2 S1 101.0(3) . 3 ?
C1 N1 C4 106.5(5) . . ?
C1 N1 Zn1 123.7(4) . . ?
C4 N1 Zn1 129.8(4) . . ?
C9 N2 C6 107.1(5) . . ?
C9 N2 Zn1 123.4(4) . . ?
C6 N2 Zn1 129.1(4) . . ?
C11 N3 C14 106.7(5) . . ?
C11 N3 Zn1 123.2(4) . . ?
C14 N3 Zn1 128.7(4) . . ?
C19 N4 C16 107.0(5) . . ?
C19 N4 Zn1 123.1(4) . . ?
C16 N4 Zn1 129.7(4) . . ?
N1 C1 C20 124.5(6) . . ?
N1 C1 C2 110.7(6) . . ?
C20 C1 C2 124.7(6) . . ?
C3 C2 C1 107.7(6) . . ?
C3 C2 C25 128.4(6) . . ?
C1 C2 C25 123.8(6) . . ?
C2 C3 C4 106.5(6) . . ?
C2 C3 C21 124.4(6) . . ?
C4 C3 C21 129.1(6) . . ?
N1 C4 C5 123.5(6) . . ?
N1 C4 C3 108.5(6) . . ?
C5 C4 C3 128.0(6) . . ?
C6 C5 C4 126.7(6) . . ?
C6 C5 C49 116.7(6) . . ?
C4 C5 C49 116.5(6) . . ?
C5 C6 N2 123.5(6) . . ?
C5 C6 C7 127.8(6) . . ?
N2 C6 C7 108.6(5) . . ?
C8 C7 C6 106.7(6) . . ?
C8 C7 C22 123.5(6) . . ?
C6 C7 C22 129.8(6) . . ?
C7 C8 C9 107.7(5) . . ?
C7 C8 C31 125.8(6) . . ?
C9 C8 C31 126.4(6) . . ?
N2 C9 C10 125.6(6) . . ?
N2 C9 C8 109.9(6) . . ?
C10 C9 C8 124.5(6) . . ?
C9 C10 C11 129.5(6) . . ?
C9 C10 H10A 115.2 . . ?
C11 C10 H10A 115.2 . . ?
N3 C11 C10 124.3(6) . . ?
N3 C11 C12 110.1(6) . . ?
C10 C11 C12 125.5(6) . . ?
C13 C12 C11 107.8(6) . . ?
C13 C12 C37 128.7(6) . . ?
C11 C12 C37 123.5(6) . . ?
C12 C13 C14 106.9(6) . . ?
C12 C13 C23 123.6(6) . . ?
C14 C13 C23 129.5(6) . . ?
N3 C14 C15 124.6(6) . . ?
N3 C14 C13 108.4(6) . . ?
C15 C14 C13 126.9(6) . . ?
C14 C15 C16 125.3(6) . . ?
C14 C15 C56 117.8(6) . . ?
C16 C15 C56 117.0(6) . . ?
N4 C16 C15 123.7(6) . . ?
N4 C16 C17 108.8(6) . . ?
C15 C16 C17 127.5(6) . . ?
C18 C17 C16 107.3(6) . . ?
C18 C17 C24 122.8(6) . . ?
C16 C17 C24 129.9(6) . . ?
C17 C18 C19 106.3(6) . . ?
C17 C18 C43 129.2(7) . . ?
C19 C18 C43 123.7(7) . . ?
N4 C19 C20 125.5(6) . . ?
N4 C19 C18 110.6(6) . . ?
C20 C19 C18 123.7(6) . . ?
C19 C20 C1 129.9(7) . . ?
C19 C20 H20A 115.1 . . ?
C1 C20 H20A 115.1 . . ?
C3 C21 H21A 109.5 . . ?
C3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C7 C22 H22A 109.5 . . ?
C7 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C7 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C13 C23 H23A 109.5 . . ?
C13 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C13 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C17 C24 H24A 109.5 . . ?
C17 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C17 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C2 C25 C26 112.0(6) . . ?
C2 C25 H25A 109.2 . . ?
C26 C25 H25A 109.2 . . ?
C2 C25 H25B 109.2 . . ?
C26 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C27 C26 C25 114.2(7) . . ?
C27 C26 H26A 108.7 . . ?
C25 C26 H26A 108.7 . . ?
C27 C26 H26B 108.7 . . ?
C25 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C26 C27 C28 115.9(11) . . ?
C26 C27 H27A 108.3 . . ?
C28 C27 H27A 108.3 . . ?
C26 C27 H27B 108.3 . . ?
C28 C27 H27B 108.3 . . ?
H27A C27 H27B 107.4 . . ?
C27 C28 C29 109.0(12) . . ?
C27 C28 H28A 109.9 . . ?
C29 C28 H28A 109.9 . . ?
C27 C28 H28B 109.9 . . ?
C29 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
C30 C29 C28 110.9(13) . . ?
C30 C29 H29A 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 108.0 . . ?
C29' C28' H28C 108.5 . . ?
C29' C28' H28D 108.5 . . ?
H28C C28' H28D 107.5 . . ?
C28' C29' C30' 114.6(13) . . ?
C28' C29' H29C 108.6 . . ?
C30' C29' H29C 108.6 . . ?
C28' C29' H29D 108.6 . . ?
C30' C29' H29D 108.6 . . ?
H29C C29' H29D 107.6 . . ?
C29' C30' H30D 109.5 . . ?
C29' C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C29' C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C8 C31 C32 112.3(6) . . ?
C8 C31 H31A 109.1 . . ?
C32 C31 H31A 109.1 . . ?
C8 C31 H31B 109.1 . . ?
C32 C31 H31B 109.1 . . ?
H31A C31 H31B 107.9 . . ?
C33 C32 C31 113.2(6) . . ?
C33 C32 H32A 108.9 . . ?
C31 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
C31 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C34 C33 C32 112.9(6) . . ?
C34 C33 H33A 109.0 . . ?
C32 C33 H33A 109.0 . . ?
C34 C33 H33B 109.0 . . ?
C32 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C35 C34 C33 113.5(6) . . ?
C35 C34 H34A 108.9 . . ?
C33 C34 H34A 108.9 . . ?
C35 C34 H34B 108.9 . . ?
C33 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
C34 C35 C36 112.3(7) . . ?
C34 C35 H35A 109.1 . . ?
C36 C35 H35A 109.1 . . ?
C34 C35 H35B 109.1 . . ?
C36 C35 H35B 109.1 . . ?
H35A C35 H35B 107.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C12 C37 C38 113.3(6) . . ?
C12 C37 H37A 108.9 . . ?
C38 C37 H37A 108.9 . . ?
C12 C37 H37B 108.9 . . ?
C38 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C37 C38 C39 111.8(6) . . ?
C37 C38 H38A 109.3 . . ?
C39 C38 H38A 109.3 . . ?
C37 C38 H38B 109.3 . . ?
C39 C38 H38B 109.3 . . ?
H38A C38 H38B 107.9 . . ?
C40 C39 C38 112.2(6) . . ?
C40 C39 H39A 109.2 . . ?
C38 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
C38 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C39 C40 C41 112.2(7) . . ?
C39 C40 H40A 109.2 . . ?
C41 C40 H40A 109.2 . . ?
C39 C40 H40B 109.2 . . ?
C41 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C42 C41 C40 111.8(8) . . ?
C42 C41 H41A 109.3 . . ?
C40 C41 H41A 109.3 . . ?
C42 C41 H41B 109.3 . . ?
C40 C41 H41B 109.3 . . ?
H41A C41 H41B 107.9 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C18 112.1(7) . . ?
C44 C43 H43A 109.2 . . ?
C18 C43 H43A 109.2 . . ?
C44 C43 H43B 109.2 . . ?
C18 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
C43 C44 C45 110.8(7) . . ?
C43 C44 H44A 109.5 . . ?
C45 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C45 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
C46 C45 C44 111.5(7) . . ?
C46 C45 H45A 109.3 . . ?
C44 C45 H45A 109.3 . . ?
C46 C45 H45B 109.3 . . ?
C44 C45 H45B 109.3 . . ?
H45A C45 H45B 108.0 . . ?
C47 C46 C45 112.1(7) . . ?
C47 C46 H46A 109.2 . . ?
C45 C46 H46A 109.2 . . ?
C47 C46 H46B 109.2 . . ?
C45 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
C48 C47 C46 111.8(8) . . ?
C48 C47 H47A 109.3 . . ?
C46 C47 H47A 109.3 . . ?
C48 C47 H47B 109.3 . . ?
C46 C47 H47B 109.3 . . ?
H47A C47 H47B 107.9 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C54 118.6(6) . . ?
C50 C49 C5 121.7(6) . . ?
C54 C49 C5 119.7(6) . . ?
C49 C50 C51 121.7(7) . . ?
C49 C50 H50A 119.1 . . ?
C51 C50 H50A 119.1 . . ?
C52 C51 C50 118.3(7) . . ?
C52 C51 C55 119.6(7) . . ?
C50 C51 C55 122.1(8) . . ?
C53 C52 C51 121.1(7) . . ?
C53 C52 H52A 119.4 . . ?
C51 C52 H52A 119.4 . . ?
C52 C53 C54 119.2(7) . . ?
C52 C53 H53A 120.4 . . ?
C54 C53 H53A 120.4 . . ?
C53 C54 C49 121.0(7) . . ?
C53 C54 H54A 119.5 . . ?
C49 C54 H54A 119.5 . . ?
C51 C55 S2 110.3(6) . . ?
C51 C55 H55A 109.6 . . ?
S2 C55 H55A 109.6 . . ?
C51 C55 H55B 109.6 . . ?
S2 C55 H55B 109.6 . . ?
H55A C55 H55B 108.1 . . ?
C57 C56 C61 118.8(6) . . ?
C57 C56 C15 121.7(6) . . ?
C61 C56 C15 119.5(6) . . ?
C56 C57 C58 121.4(7) . . ?
C56 C57 H57A 119.3 . . ?
C58 C57 H57A 119.3 . . ?
C59 C58 C57 118.1(7) . . ?
C59 C58 C62 120.3(7) . . ?
C57 C58 C62 121.4(8) . . ?
C60 C59 C58 120.8(7) . . ?
C60 C59 H59A 119.6 . . ?
C58 C59 H59A 119.6 . . ?
C61 C60 C59 119.7(7) . . ?
C61 C60 H60A 120.1 . . ?
C59 C60 H60A 120.1 . . ?
C60 C61 C56 121.1(7) . . ?
C60 C61 H61A 119.5 . . ?
C56 C61 H61A 119.5 . . ?
C58 C62 S1 116.1(7) . . ?
C58 C62 H62A 108.3 . . ?
S1 C62 H62A 108.3 . . ?
C58 C62 H62B 108.3 . . ?
S1 C62 H62B 108.3 . . ?
H62A C62 H62B 107.4 . . ?
C65 N5 C64 109.0(11) . . ?
C65 N5 C63 108.7(10) . . ?
C64 N5 C63 105.4(10) . . ?
C65 N5 Zn1 110.9(6) . . ?
C64 N5 Zn1 112.0(7) . . ?
C63 N5 Zn1 110.7(6) . . ?
N5 C63 H63A 109.2 . . ?
N5 C63 H63B 108.8 . . ?
H63A C63 H63B 109.5 . . ?
N5 C64 H64A 108.8 . . ?
N5 C64 H64B 109.6 . . ?
H64A C64 H64B 109.5 . . ?
N5 C65 H65A 109.0 . . ?
N5 C65 H65B 108.7 . . ?
H65A C65 H65B 109.4 . . ?
H63C C63' H63D 109.5 . . ?
H64C C64' H64D 109.5 . . ?
H65C C65' H65D 109.5 . . ?
Cl3 C100 Cl2 112.6(6) . . ?
Cl3 C100 Cl1 109.8(6) . . ?
Cl2 C100 Cl1 110.1(6) . . ?
Cl3 C100 H10B 108.0 . . ?
Cl2 C100 H10B 108.0 . . ?
Cl1 C100 H10B 108.0 . . ?

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 C1 -90.3(9) . . . . ?
N2 Zn1 N1 C1 -170.6(5) . . . . ?
N4 Zn1 N1 C1 -7.3(5) . . . . ?
N5 Zn1 N1 C1 91.9(5) . . . . ?
N3 Zn1 N1 C4 91.3(9) . . . . ?
N2 Zn1 N1 C4 11.0(5) . . . . ?
N4 Zn1 N1 C4 174.3(5) . . . . ?
N5 Zn1 N1 C4 -86.5(5) . . . . ?
N3 Zn1 N2 C9 11.0(5) . . . . ?
N1 Zn1 N2 C9 175.7(5) . . . . ?
N4 Zn1 N2 C9 92.5(8) . . . . ?
N5 Zn1 N2 C9 -86.9(5) . . . . ?
N3 Zn1 N2 C6 -177.1(5) . . . . ?
N1 Zn1 N2 C6 -12.4(5) . . . . ?
N4 Zn1 N2 C6 -95.6(8) . . . . ?
N5 Zn1 N2 C6 85.0(5) . . . . ?
N2 Zn1 N3 C11 -17.4(5) . . . . ?
N1 Zn1 N3 C11 -97.0(9) . . . . ?
N4 Zn1 N3 C11 179.2(5) . . . . ?
N5 Zn1 N3 C11 80.8(5) . . . . ?
N2 Zn1 N3 C14 177.8(5) . . . . ?
N1 Zn1 N3 C14 98.2(9) . . . . ?
N4 Zn1 N3 C14 14.4(5) . . . . ?
N5 Zn1 N3 C14 -84.0(5) . . . . ?
N3 Zn1 N4 C19 176.7(5) . . . . ?
N2 Zn1 N4 C19 94.5(8) . . . . ?
N1 Zn1 N4 C19 12.2(5) . . . . ?
N5 Zn1 N4 C19 -86.1(5) . . . . ?
N3 Zn1 N4 C16 -8.6(5) . . . . ?
N2 Zn1 N4 C16 -90.7(9) . . . . ?
N1 Zn1 N4 C16 -173.1(5) . . . . ?
N5 Zn1 N4 C16 88.7(5) . . . . ?
C4 N1 C1 C20 178.5(6) . . . . ?
Zn1 N1 C1 C20 -0.3(9) . . . . ?
C4 N1 C1 C2 0.0(7) . . . . ?
Zn1 N1 C1 C2 -178.7(4) . . . . ?
N1 C1 C2 C3 1.6(8) . . . . ?
C20 C1 C2 C3 -176.8(7) . . . . ?
N1 C1 C2 C25 -173.9(6) . . . . ?
C20 C1 C2 C25 7.7(11) . . . . ?
C1 C2 C3 C4 -2.4(7) . . . . ?
C25 C2 C3 C4 172.7(6) . . . . ?
C1 C2 C3 C21 178.1(7) . . . . ?
C25 C2 C3 C21 -6.7(12) . . . . ?
C1 N1 C4 C5 176.4(6) . . . . ?
Zn1 N1 C4 C5 -5.0(9) . . . . ?
C1 N1 C4 C3 -1.5(7) . . . . ?
Zn1 N1 C4 C3 177.1(4) . . . . ?
C2 C3 C4 N1 2.5(7) . . . . ?
C21 C3 C4 N1 -178.0(7) . . . . ?
C2 C3 C4 C5 -175.3(6) . . . . ?
C21 C3 C4 C5 4.1(12) . . . . ?
N1 C4 C5 C6 -5.4(10) . . . . ?
C3 C4 C5 C6 172.1(6) . . . . ?
N1 C4 C5 C49 178.8(6) . . . . ?
C3 C4 C5 C49 -3.7(10) . . . . ?
C4 C5 C6 N2 3.8(10) . . . . ?
C49 C5 C6 N2 179.6(6) . . . . ?
C4 C5 C6 C7 -172.8(6) . . . . ?
C49 C5 C6 C7 3.1(10) . . . . ?
C9 N2 C6 C5 -179.0(6) . . . . ?
Zn1 N2 C6 C5 8.1(9) . . . . ?
C9 N2 C6 C7 -1.9(7) . . . . ?
Zn1 N2 C6 C7 -174.8(4) . . . . ?
C5 C6 C7 C8 177.8(6) . . . . ?
N2 C6 C7 C8 0.9(7) . . . . ?
C5 C6 C7 C22 -4.7(12) . . . . ?
N2 C6 C7 C22 178.4(7) . . . . ?
C6 C7 C8 C9 0.4(7) . . . . ?
C22 C7 C8 C9 -177.3(7) . . . . ?
C6 C7 C8 C31 -177.5(6) . . . . ?
C22 C7 C8 C31 4.8(11) . . . . ?
C6 N2 C9 C10 -177.0(6) . . . . ?
Zn1 N2 C9 C10 -3.6(9) . . . . ?
C6 N2 C9 C8 2.2(7) . . . . ?
Zn1 N2 C9 C8 175.6(4) . . . . ?
C7 C8 C9 N2 -1.7(8) . . . . ?
C31 C8 C9 N2 176.3(6) . . . . ?
C7 C8 C9 C10 177.5(7) . . . . ?
C31 C8 C9 C10 -4.6(11) . . . . ?
N2 C9 C10 C11 -2.9(12) . . . . ?
C8 C9 C10 C11 178.1(7) . . . . ?
C14 N3 C11 C10 -175.1(6) . . . . ?
Zn1 N3 C11 C10 17.3(9) . . . . ?
C14 N3 C11 C12 2.5(7) . . . . ?
Zn1 N3 C11 C12 -165.1(4) . . . . ?
C9 C10 C11 N3 -4.8(12) . . . . ?
C9 C10 C11 C12 178.0(7) . . . . ?
N3 C11 C12 C13 -3.0(8) . . . . ?
C10 C11 C12 C13 174.6(7) . . . . ?
N3 C11 C12 C37 175.8(6) . . . . ?
C10 C11 C12 C37 -6.6(11) . . . . ?
C11 C12 C13 C14 2.1(8) . . . . ?
C37 C12 C13 C14 -176.6(6) . . . . ?
C11 C12 C13 C23 179.0(7) . . . . ?
C37 C12 C13 C23 0.3(12) . . . . ?
C11 N3 C14 C15 177.6(6) . . . . ?
Zn1 N3 C14 C15 -15.6(9) . . . . ?
C11 N3 C14 C13 -1.2(7) . . . . ?
Zn1 N3 C14 C13 165.6(4) . . . . ?
C12 C13 C14 N3 -0.7(7) . . . . ?
C23 C13 C14 N3 -177.3(7) . . . . ?
C12 C13 C14 C15 -179.4(6) . . . . ?
C23 C13 C14 C15 4.0(12) . . . . ?
N3 C14 C15 C16 5.3(10) . . . . ?
C13 C14 C15 C16 -176.2(6) . . . . ?
N3 C14 C15 C56 -173.4(6) . . . . ?
C13 C14 C15 C56 5.1(10) . . . . ?
C19 N4 C16 C15 178.6(6) . . . . ?
Zn1 N4 C16 C15 3.2(9) . . . . ?
C19 N4 C16 C17 -0.5(7) . . . . ?
Zn1 N4 C16 C17 -175.9(4) . . . . ?
C14 C15 C16 N4 1.1(10) . . . . ?
C56 C15 C16 N4 179.8(6) . . . . ?
C14 C15 C16 C17 -179.9(6) . . . . ?
C56 C15 C16 C17 -1.2(10) . . . . ?
N4 C16 C17 C18 1.8(8) . . . . ?
C15 C16 C17 C18 -177.2(7) . . . . ?
N4 C16 C17 C24 -176.2(7) . . . . ?
C15 C16 C17 C24 4.8(12) . . . . ?
C16 C17 C18 C19 -2.3(9) . . . . ?
C24 C17 C18 C19 175.9(7) . . . . ?
C16 C17 C18 C43 167.6(8) . . . . ?
C24 C17 C18 C43 -14.2(13) . . . . ?
C16 N4 C19 C20 174.0(7) . . . . ?
Zn1 N4 C19 C20 -10.2(10) . . . . ?
C16 N4 C19 C18 -0.9(8) . . . . ?
Zn1 N4 C19 C18 174.9(5) . . . . ?
C17 C18 C19 N4 2.1(9) . . . . ?
C43 C18 C19 N4 -168.5(7) . . . . ?
C17 C18 C19 C20 -172.9(7) . . . . ?
C43 C18 C19 C20 16.5(12) . . . . ?
N4 C19 C20 C1 -1.4(13) . . . . ?
C18 C19 C20 C1 172.8(7) . . . . ?
N1 C1 C20 C19 7.4(12) . . . . ?
C2 C1 C20 C19 -174.4(7) . . . . ?
C3 C2 C25 C26 -100.5(9) . . . . ?
C1 C2 C25 C26 73.9(9) . . . . ?
C2 C25 C26 C27 62.8(10) . . . . ?
C25 C26 C27 C28 172.4(11) . . . . ?
C26 C27 C28 C29 -73(2) . . . . ?
C27 C28 C29 C30 -163(2) . . . . ?
C7 C8 C31 C32 74.4(10) . . . . ?
C9 C8 C31 C32 -103.1(8) . . . . ?
C8 C31 C32 C33 -171.9(7) . . . . ?
C31 C32 C33 C34 174.4(8) . . . . ?
C32 C33 C34 C35 -173.2(8) . . . . ?
C33 C34 C35 C36 -178.1(8) . . . . ?
C13 C12 C37 C38 -88.3(9) . . . . ?
C11 C12 C37 C38 93.1(8) . . . . ?
C12 C37 C38 C39 -168.8(6) . . . . ?
C37 C38 C39 C40 78.7(9) . . . . ?
C38 C39 C40 C41 -175.5(7) . . . . ?
C39 C40 C41 C42 -178.6(9) . . . . ?
C17 C18 C43 C44 102.1(11) . . . . ?
C19 C18 C43 C44 -89.6(10) . . . . ?
C18 C43 C44 C45 171.4(7) . . . . ?
C43 C44 C45 C46 -78.2(11) . . . . ?
C44 C45 C46 C47 -179.7(9) . . . . ?
C45 C46 C47 C48 176.0(10) . . . . ?
C6 C5 C49 C50 87.6(8) . . . . ?
C4 C5 C49 C50 -96.2(8) . . . . ?
C6 C5 C49 C54 -91.0(8) . . . . ?
C4 C5 C49 C54 85.3(8) . . . . ?
C54 C49 C50 C51 0.1(11) . . . . ?
C5 C49 C50 C51 -178.5(7) . . . . ?
C49 C50 C51 C52 -1.8(11) . . . . ?
C49 C50 C51 C55 175.7(7) . . . . ?
C50 C51 C52 C53 2.3(12) . . . . ?
C55 C51 C52 C53 -175.2(8) . . . . ?
C51 C52 C53 C54 -1.2(12) . . . . ?
C52 C53 C54 C49 -0.6(12) . . . . ?
C50 C49 C54 C53 1.1(11) . . . . ?
C5 C49 C54 C53 179.7(7) . . . . ?
C52 C51 C55 S2 -122.9(7) . . . . ?
C50 C51 C55 S2 59.6(10) . . . . ?
S1 S2 C55 C51 176.8(6) 3 . . . ?
C14 C15 C56 C57 -101.0(8) . . . . ?
C16 C15 C56 C57 80.1(8) . . . . ?
C14 C15 C56 C61 79.3(8) . . . . ?
C16 C15 C56 C61 -99.5(8) . . . . ?
C61 C56 C57 C58 0.4(10) . . . . ?
C15 C56 C57 C58 -179.2(6) . . . . ?
C56 C57 C58 C59 -1.0(10) . . . . ?
C56 C57 C58 C62 173.5(7) . . . . ?
C57 C58 C59 C60 0.1(11) . . . . ?
C62 C58 C59 C60 -174.4(8) . . . . ?
C58 C59 C60 C61 1.4(12) . . . . ?
C59 C60 C61 C56 -2.0(12) . . . . ?
C57 C56 C61 C60 1.1(11) . . . . ?
C15 C56 C61 C60 -179.3(7) . . . . ?
C59 C58 C62 S1 -81.4(9) . . . . ?
C57 C58 C62 S1 104.2(8) . . . . ?
S2 S1 C62 C58 -89.9(7) 3 . . . ?
N3 Zn1 N5 C65 172.5(9) . . . . ?
N2 Zn1 N5 C65 -95.1(9) . . . . ?
N1 Zn1 N5 C65 -8.1(9) . . . . ?
N4 Zn1 N5 C65 85.1(9) . . . . ?
N3 Zn1 N5 C64 -65.6(9) . . . . ?
N2 Zn1 N5 C64 26.8(9) . . . . ?
N1 Zn1 N5 C64 113.8(9) . . . . ?
N4 Zn1 N5 C64 -153.0(9) . . . . ?
N3 Zn1 N5 C63 51.7(8) . . . . ?
N2 Zn1 N5 C63 144.2(8) . . . . ?
N1 Zn1 N5 C63 -128.8(8) . . . . ?
N4 Zn1 N5 C63 -35.7(8) . . . . ?
C65 N5 C64 C65 -91.3(11) . . . 3 ?
C63 N5 C64 C65 25.2(11) . . . 3 ?
Zn1 N5 C64 C65 145.7(6) . . . 3 ?
C64 N5 C65 C64 90.8(11) . . . 3 ?
C63 N5 C65 C64 -23.6(11) . . . 3 ?
Zn1 N5 C65 C64 -145.5(6) . . . 3 ?