# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
'Shaodi Song'
'Xingyu Zhang'
'Haiyan Ma'
'Yang Yang'
_publ_contact_author_email       haiyanma@ecust.edu.cn
_publ_contact_author_name        'Haiyan Ma'

data_cd20149
_database_code_depnum_ccdc_archive 'CCDC 845892'
#TrackingRef '- cd20149.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H85 N2 O4 Zn'
_chemical_formula_weight         963.67

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.726(2)
_cell_length_b                   14.998(2)
_cell_length_c                   15.817(2)
_cell_angle_alpha                63.485(3)
_cell_angle_beta                 67.435(3)
_cell_angle_gamma                75.481(3)
_cell_volume                     2873.0(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1731
_cell_measurement_theta_min      4.896
_cell_measurement_theta_max      36.424

_exptl_crystal_description       prismatic
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.407
_exptl_crystal_size_mid          0.361
_exptl_crystal_size_min          0.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1042
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.3091
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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            15287
_diffrn_reflns_av_R_equivalents  0.1084
_diffrn_reflns_av_sigmaI/netI    0.1899
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         25.50
_reflns_number_total             10556
_reflns_number_gt                4377
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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^)+(0.0581P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10556
_refine_ls_number_parameters     622
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1531
_refine_ls_R_factor_gt           0.0720
_refine_ls_wR_factor_ref         0.1823
_refine_ls_wR_factor_gt          0.1511
_refine_ls_goodness_of_fit_ref   0.839
_refine_ls_restrained_S_all      0.839
_refine_ls_shift/su_max          0.079
_refine_ls_shift/su_mean         0.010

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
Zn Zn 0.42480(4) 0.13439(4) 0.36424(4) 0.0490(2) Uani 1 1 d . . .
O1 O 0.3568(2) 0.0183(2) 0.4093(2) 0.0529(9) Uani 1 1 d . . .
O2 O 0.3669(2) 0.2018(2) 0.4496(2) 0.0577(10) Uani 1 1 d . . .
O3 O 0.7957(3) 0.2072(3) 0.1628(2) 0.0601(10) Uani 1 1 d . . .
O4 O 0.1332(2) 0.1119(3) 0.7052(3) 0.0606(10) Uani 1 1 d . . .
N1 N 0.5682(3) 0.0730(3) 0.3088(3) 0.0393(10) Uani 1 1 d . . .
N2 N 0.4359(3) 0.2266(3) 0.2144(3) 0.0575(12) Uani 1 1 d . A .
C1 C 0.5035(5) 0.1596(5) 0.1645(4) 0.084(2) Uani 1 1 d . . .
H1A H 0.5251 0.1976 0.0931 0.101 Uiso 1 1 calc R . .
H1B H 0.4677 0.1062 0.1778 0.101 Uiso 1 1 calc R . .
C2 C 0.5924(4) 0.1149(4) 0.1994(3) 0.0510(13) Uani 1 1 d . . .
H2A H 0.6265 0.0621 0.1755 0.061 Uiso 1 1 calc R . .
H2B H 0.6373 0.1660 0.1702 0.061 Uiso 1 1 calc R . .
C3 C 0.6515(3) 0.0831(3) 0.3348(3) 0.0472(13) Uani 1 1 d . . .
H3A H 0.7126 0.0566 0.2973 0.057 Uiso 1 1 calc R . .
H3B H 0.6420 0.0424 0.4049 0.057 Uiso 1 1 calc R . .
C4 C 0.6621(3) 0.1882(4) 0.3148(4) 0.0454(12) Uani 1 1 d . . .
C5 C 0.7297(3) 0.2479(4) 0.2301(4) 0.0473(13) Uani 1 1 d . . .
C6 C 0.7313(4) 0.3488(4) 0.2101(4) 0.0524(14) Uani 1 1 d . . .
C7 C 0.6665(4) 0.3835(4) 0.2811(4) 0.0567(15) Uani 1 1 d . . .
H7 H 0.6663 0.4503 0.2688 0.068 Uiso 1 1 calc R . .
C8 C 0.6014(4) 0.3263(4) 0.3697(4) 0.0532(14) Uani 1 1 d . . .
C9 C 0.5988(4) 0.2290(4) 0.3837(4) 0.0509(13) Uani 1 1 d . . .
H9 H 0.5536 0.1895 0.4405 0.061 Uiso 1 1 calc R . .
C10 C 0.7976(5) 0.4198(4) 0.1115(4) 0.0752(19) Uani 1 1 d . . .
C11 C 0.7795(6) 0.4190(5) 0.0223(5) 0.132(3) Uani 1 1 d . . .
H11A H 0.8158 0.4684 -0.0380 0.198 Uiso 1 1 calc R . .
H11B H 0.7103 0.4341 0.0296 0.198 Uiso 1 1 calc R . .
H11C H 0.8012 0.3541 0.0198 0.198 Uiso 1 1 calc R . .
C12 C 0.9072(5) 0.3871(5) 0.1021(6) 0.139(4) Uani 1 1 d . . .
H12A H 0.9200 0.3869 0.1573 0.209 Uiso 1 1 calc R . .
H12B H 0.9469 0.4329 0.0410 0.209 Uiso 1 1 calc R . .
H12C H 0.9233 0.3210 0.1020 0.209 Uiso 1 1 calc R . .
C13 C 0.7761(5) 0.5286(4) 0.1029(5) 0.109(3) Uani 1 1 d . . .
H13A H 0.7933 0.5333 0.1534 0.164 Uiso 1 1 calc R . .
H13B H 0.7072 0.5496 0.1114 0.164 Uiso 1 1 calc R . .
H13C H 0.8145 0.5710 0.0385 0.164 Uiso 1 1 calc R . .
C14 C 0.5354(4) 0.3636(4) 0.4478(4) 0.0774(19) Uani 1 1 d . . .
H14A H 0.4731 0.3361 0.4765 0.116 Uiso 1 1 calc R . .
H14B H 0.5252 0.4353 0.4188 0.116 Uiso 1 1 calc R . .
H14C H 0.5654 0.3434 0.4987 0.116 Uiso 1 1 calc R . .
C15 C 0.8752(4) 0.1415(4) 0.1958(5) 0.081(2) Uani 1 1 d . . .
H15A H 0.9137 0.1780 0.2045 0.121 Uiso 1 1 calc R . .
H15B H 0.9164 0.1145 0.1471 0.121 Uiso 1 1 calc R . .
H15C H 0.8490 0.0878 0.2580 0.121 Uiso 1 1 calc R . .
C16 C 0.3415(5) 0.2434(6) 0.1998(5) 0.108(2) Uani 1 1 d D . .
H16A H 0.2959 0.2798 0.2394 0.130 Uiso 0.813(7) 1 calc PR A 1
H16B H 0.3171 0.1789 0.2257 0.130 Uiso 0.813(7) 1 calc PR A 1
H16C H 0.3078 0.1838 0.2422 0.130 Uiso 0.187(7) 1 d PR A 2
H16D H 0.3478 0.2618 0.1312 0.130 Uiso 0.187(7) 1 d PR A 2
C17 C 0.3390(7) 0.2993(8) 0.0953(6) 0.146(5) Uani 0.813(7) 1 d P A 1
H17A H 0.3687 0.3607 0.0661 0.219 Uiso 0.813(7) 1 calc PR A 1
H17B H 0.2717 0.3138 0.0952 0.219 Uiso 0.813(7) 1 calc PR A 1
H17C H 0.3750 0.2592 0.0574 0.219 Uiso 0.813(7) 1 calc PR A 1
C17' C 0.288(2) 0.3311(19) 0.233(2) 0.078(11) Uiso 0.187(7) 1 d PD A 2
H17D H 0.2760 0.3091 0.3032 0.116 Uiso 0.187(7) 1 calc PR A 2
H17E H 0.2258 0.3525 0.2196 0.116 Uiso 0.187(7) 1 calc PR A 2
H17F H 0.3282 0.3859 0.1972 0.116 Uiso 0.187(7) 1 calc PR A 2
C18 C 0.4832(5) 0.3192(5) 0.1762(5) 0.097(2) Uani 1 1 d . . .
H18A H 0.4959 0.3525 0.1048 0.117 Uiso 0.813(7) 1 calc PR A 1
H18B H 0.5461 0.3020 0.1889 0.117 Uiso 0.813(7) 1 calc PR A 1
H18C H 0.5442 0.2998 0.1914 0.117 Uiso 0.187(7) 1 d PR A 2
H18D H 0.4412 0.3598 0.2114 0.117 Uiso 0.187(7) 1 d PR A 2
C19 C 0.4188(7) 0.3891(6) 0.2248(6) 0.113(4) Uani 0.813(7) 1 d P A 1
H19A H 0.3539 0.3996 0.2195 0.170 Uiso 0.813(7) 1 calc PR A 1
H19B H 0.4467 0.4520 0.1924 0.170 Uiso 0.813(7) 1 calc PR A 1
H19C H 0.4147 0.3605 0.2938 0.170 Uiso 0.813(7) 1 calc PR A 1
C19' C 0.511(3) 0.392(3) 0.057(2) 0.123(17) Uani 0.187(7) 1 d P A 2
H19D H 0.5369 0.3521 0.0187 0.185 Uiso 0.187(7) 1 calc PR A 2
H19E H 0.5601 0.4344 0.0410 0.185 Uiso 0.187(7) 1 calc PR A 2
H19F H 0.4530 0.4332 0.0434 0.185 Uiso 0.187(7) 1 calc PR A 2
C20 C 0.5625(3) -0.0388(3) 0.3505(4) 0.0486(13) Uani 1 1 d . . .
H20A H 0.6272 -0.0692 0.3236 0.058 Uiso 1 1 calc R . .
H20B H 0.5487 -0.0644 0.4219 0.058 Uiso 1 1 calc R . .
C21 C 0.4885(3) -0.0738(4) 0.3317(3) 0.0430(12) Uani 1 1 d . . .
C22 C 0.3874(4) -0.0498(4) 0.3703(4) 0.0499(13) Uani 1 1 d . . .
C23 C 0.3211(3) -0.1011(4) 0.3681(4) 0.0510(13) Uani 1 1 d . . .
C24 C 0.3580(4) -0.1647(4) 0.3183(4) 0.0582(15) Uani 1 1 d . . .
H24 H 0.3135 -0.1977 0.3164 0.070 Uiso 1 1 calc R . .
C25 C 0.4578(4) -0.1821(4) 0.2708(4) 0.0519(14) Uani 1 1 d . . .
C26 C 0.5224(4) -0.1380(4) 0.2812(4) 0.0535(14) Uani 1 1 d . . .
H26 H 0.5901 -0.1512 0.2540 0.064 Uiso 1 1 calc R . .
C27 C 0.2089(4) -0.0839(4) 0.4159(4) 0.0606(15) Uani 1 1 d . . .
C28 C 0.1728(4) 0.0176(5) 0.3496(5) 0.0709(18) Uani 1 1 d . . .
C29 C 0.1195(5) 0.0919(6) 0.3855(6) 0.106(3) Uani 1 1 d . . .
H29 H 0.1075 0.0819 0.4511 0.128 Uiso 1 1 calc R . .
C30 C 0.0851(7) 0.1804(9) 0.3210(10) 0.155(5) Uani 1 1 d . . .
H30 H 0.0494 0.2296 0.3449 0.186 Uiso 1 1 calc R . .
C31 C 0.1011(7) 0.1990(10) 0.2242(11) 0.170(6) Uani 1 1 d . . .
H31 H 0.0771 0.2593 0.1824 0.203 Uiso 1 1 calc R . .
C32 C 0.1534(8) 0.1262(10) 0.1914(8) 0.150(4) Uani 1 1 d . . .
H32 H 0.1656 0.1369 0.1255 0.180 Uiso 1 1 calc R . .
C33 C 0.1887(6) 0.0373(7) 0.2526(7) 0.111(3) Uani 1 1 d . . .
H33 H 0.2245 -0.0109 0.2273 0.133 Uiso 1 1 calc R . .
C34 C 0.4916(4) -0.2496(4) 0.2120(4) 0.0627(16) Uani 1 1 d . . .
C35 C 0.4193(4) -0.2276(5) 0.1565(4) 0.0620(16) Uani 1 1 d . . .
C36 C 0.3987(5) -0.1299(6) 0.0951(5) 0.088(2) Uani 1 1 d . . .
H36 H 0.4327 -0.0806 0.0873 0.105 Uiso 1 1 calc R . .
C37 C 0.3318(7) -0.1016(8) 0.0457(6) 0.124(3) Uani 1 1 d . . .
H37 H 0.3184 -0.0347 0.0071 0.148 Uiso 1 1 calc R . .
C38 C 0.2852(7) -0.1746(12) 0.0545(8) 0.140(5) Uani 1 1 d . . .
H38 H 0.2401 -0.1569 0.0202 0.167 Uiso 1 1 calc R . .
C39 C 0.3025(8) -0.2718(9) 0.1117(8) 0.136(4) Uani 1 1 d . . .
H39 H 0.2692 -0.3209 0.1185 0.163 Uiso 1 1 calc R . .
C40 C 0.3724(6) -0.2959(6) 0.1603(5) 0.100(2) Uani 1 1 d . . .
H40 H 0.3872 -0.3630 0.1972 0.120 Uiso 1 1 calc R . .
C41 C 0.1856(4) -0.0943(5) 0.5233(4) 0.0801(19) Uani 1 1 d . . .
H41A H 0.2166 -0.0448 0.5227 0.120 Uiso 1 1 calc R . .
H41B H 0.2102 -0.1599 0.5614 0.120 Uiso 1 1 calc R . .
H41C H 0.1154 -0.0848 0.5527 0.120 Uiso 1 1 calc R . .
C42 C 0.1518(4) -0.1626(5) 0.4234(5) 0.083(2) Uani 1 1 d . . .
H42A H 0.0821 -0.1468 0.4499 0.124 Uiso 1 1 calc R . .
H42B H 0.1714 -0.2280 0.4665 0.124 Uiso 1 1 calc R . .
H42C H 0.1665 -0.1618 0.3584 0.124 Uiso 1 1 calc R . .
C43 C 0.5941(4) -0.2326(5) 0.1384(5) 0.103(3) Uani 1 1 d . . .
H43A H 0.6099 -0.2719 0.0997 0.155 Uiso 1 1 calc R . .
H43B H 0.6410 -0.2520 0.1736 0.155 Uiso 1 1 calc R . .
H43C H 0.5966 -0.1630 0.0951 0.155 Uiso 1 1 calc R . .
C44 C 0.4953(6) -0.3590(5) 0.2868(5) 0.117(3) Uani 1 1 d . . .
H44A H 0.5117 -0.4029 0.2526 0.175 Uiso 1 1 calc R . .
H44B H 0.4320 -0.3717 0.3370 0.175 Uiso 1 1 calc R . .
H44C H 0.5446 -0.3707 0.3174 0.175 Uiso 1 1 calc R . .
C45 C 0.2672(4) 0.1903(4) 0.5052(4) 0.0541(14) Uani 1 1 d . . .
H45A H 0.2580 0.1196 0.5419 0.065 Uiso 1 1 calc R . .
H45B H 0.2275 0.2188 0.4607 0.065 Uiso 1 1 calc R . .
C46 C 0.2335(4) 0.2413(4) 0.5766(4) 0.0469(13) Uani 1 1 d . . .
C47 C 0.1728(3) 0.2012(4) 0.6743(4) 0.0491(13) Uani 1 1 d . . .
C48 C 0.1524(4) 0.2437(4) 0.7434(4) 0.0542(14) Uani 1 1 d . . .
C49 C 0.1889(4) 0.3361(4) 0.7054(4) 0.0664(16) Uani 1 1 d . . .
H49 H 0.1756 0.3678 0.7483 0.080 Uiso 1 1 calc R . .
C50 C 0.2437(4) 0.3823(4) 0.6074(4) 0.0608(15) Uani 1 1 d . . .
C51 C 0.2662(4) 0.3333(4) 0.5448(4) 0.0580(15) Uani 1 1 d . . .
H51 H 0.3047 0.3632 0.4790 0.070 Uiso 1 1 calc R . .
C52 C 0.0969(4) 0.1921(5) 0.8535(4) 0.0712(17) Uani 1 1 d . . .
C53 C 0.1522(5) 0.0906(5) 0.8985(4) 0.098(2) Uani 1 1 d . . .
H53A H 0.1139 0.0560 0.9662 0.147 Uiso 1 1 calc R . .
H53B H 0.2149 0.1007 0.8968 0.147 Uiso 1 1 calc R . .
H53C H 0.1627 0.0515 0.8608 0.147 Uiso 1 1 calc R . .
C54 C -0.0085(4) 0.1782(5) 0.8696(5) 0.106(3) Uani 1 1 d . . .
H54A H -0.0069 0.1320 0.8421 0.159 Uiso 1 1 calc R . .
H54B H -0.0412 0.2415 0.8372 0.159 Uiso 1 1 calc R . .
H54C H -0.0437 0.1523 0.9396 0.159 Uiso 1 1 calc R . .
C55 C 0.0915(5) 0.2529(5) 0.9132(4) 0.105(2) Uani 1 1 d . . .
H55A H 0.0636 0.2147 0.9830 0.158 Uiso 1 1 calc R . .
H55B H 0.0507 0.3146 0.8934 0.158 Uiso 1 1 calc R . .
H55C H 0.1567 0.2671 0.9001 0.158 Uiso 1 1 calc R . .
C56 C 0.2773(5) 0.4852(5) 0.5694(5) 0.104(2) Uani 1 1 d . . .
H56A H 0.2628 0.5035 0.6246 0.156 Uiso 1 1 calc R . .
H56B H 0.2432 0.5335 0.5241 0.156 Uiso 1 1 calc R . .
H56C H 0.3472 0.4836 0.5357 0.156 Uiso 1 1 calc R . .
C57 C 0.0582(4) 0.1233(4) 0.6635(4) 0.0766(18) Uani 1 1 d . . .
H57A H 0.0037 0.1678 0.6842 0.115 Uiso 1 1 calc R . .
H57B H 0.0358 0.0592 0.6861 0.115 Uiso 1 1 calc R . .
H57C H 0.0847 0.1505 0.5922 0.115 Uiso 1 1 calc R . .
C58 C 0.0087(15) 0.4716(14) 0.4684(13) 0.365(10) Uiso 1 1 d D . .
H58A H 0.0307 0.4020 0.5014 0.437 Uiso 1 1 calc R . .
H58B H -0.0516 0.4744 0.4556 0.437 Uiso 1 1 calc R . .
C59 C 0.0863(16) 0.5204(18) 0.3736(16) 0.479(16) Uiso 1 1 d D . .
H59A H 0.0721 0.5925 0.3445 0.575 Uiso 1 1 calc R . .
H59B H 0.1519 0.5036 0.3805 0.575 Uiso 1 1 calc R . .
C60 C 0.0711(13) 0.4696(13) 0.3197(13) 0.379(10) Uiso 1 1 d D . .
H60A H 0.1336 0.4405 0.2886 0.569 Uiso 1 1 calc R . .
H60B H 0.0419 0.5173 0.2699 0.569 Uiso 1 1 calc R . .
H60C H 0.0280 0.4179 0.3657 0.569 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
Zn 0.0541(4) 0.0501(4) 0.0382(4) -0.0171(3) -0.0111(3) -0.0031(3)
O1 0.053(2) 0.057(2) 0.054(2) -0.0314(19) -0.0084(18) -0.0083(18)
O2 0.058(2) 0.063(2) 0.050(2) -0.0298(19) -0.0057(19) -0.0065(19)
O3 0.067(2) 0.058(2) 0.046(2) -0.0188(19) -0.003(2) -0.016(2)
O4 0.057(2) 0.049(2) 0.066(3) -0.0157(19) -0.016(2) -0.0104(19)
N1 0.045(2) 0.033(2) 0.034(2) -0.0087(18) -0.0052(19) -0.0125(18)
N2 0.061(3) 0.054(3) 0.052(3) -0.015(2) -0.025(2) 0.002(2)
C1 0.095(5) 0.086(5) 0.048(4) -0.021(3) -0.013(4) 0.004(4)
C2 0.051(3) 0.055(3) 0.040(3) -0.015(3) -0.014(3) -0.001(3)
C3 0.052(3) 0.044(3) 0.037(3) -0.009(2) -0.010(3) -0.010(3)
C4 0.048(3) 0.044(3) 0.039(3) -0.009(2) -0.014(3) -0.010(3)
C5 0.049(3) 0.050(3) 0.036(3) -0.013(3) -0.004(3) -0.017(3)
C6 0.053(3) 0.054(4) 0.040(3) -0.010(3) -0.006(3) -0.017(3)
C7 0.064(4) 0.045(3) 0.055(4) -0.017(3) -0.010(3) -0.015(3)
C8 0.057(3) 0.051(4) 0.049(4) -0.017(3) -0.010(3) -0.016(3)
C9 0.052(3) 0.057(4) 0.040(3) -0.014(3) -0.012(3) -0.015(3)
C10 0.103(5) 0.043(4) 0.052(4) -0.004(3) 0.000(4) -0.028(4)
C11 0.223(9) 0.079(5) 0.052(5) -0.003(4) -0.012(5) -0.039(6)
C12 0.080(5) 0.074(5) 0.177(9) -0.014(5) 0.026(5) -0.038(4)
C13 0.151(6) 0.043(4) 0.083(5) -0.011(3) 0.015(5) -0.036(4)
C14 0.083(4) 0.082(5) 0.060(4) -0.036(4) 0.002(3) -0.019(4)
C15 0.053(4) 0.067(4) 0.103(5) -0.031(4) -0.009(4) -0.003(3)
C16 0.088(5) 0.139(7) 0.082(5) -0.020(5) -0.047(5) 0.002(5)
C17 0.149(9) 0.200(12) 0.071(7) 0.002(7) -0.072(7) -0.032(8)
C18 0.121(6) 0.089(6) 0.072(5) -0.011(4) -0.042(5) -0.012(5)
C19 0.155(9) 0.073(6) 0.086(7) -0.024(5) -0.035(6) 0.013(6)
C19' 0.11(3) 0.18(4) 0.05(2) -0.04(3) -0.01(2) 0.00(3)
C20 0.037(3) 0.046(3) 0.052(3) -0.016(3) -0.009(3) -0.002(2)
C21 0.039(3) 0.048(3) 0.041(3) -0.015(2) -0.014(2) -0.005(2)
C22 0.051(3) 0.049(3) 0.049(3) -0.016(3) -0.018(3) -0.008(3)
C23 0.046(3) 0.068(4) 0.046(3) -0.026(3) -0.015(3) -0.009(3)
C24 0.054(4) 0.063(4) 0.065(4) -0.025(3) -0.020(3) -0.015(3)
C25 0.056(3) 0.049(3) 0.058(4) -0.025(3) -0.021(3) -0.003(3)
C26 0.044(3) 0.052(3) 0.053(3) -0.019(3) -0.007(3) -0.001(3)
C27 0.041(3) 0.081(4) 0.066(4) -0.036(3) -0.012(3) -0.009(3)
C28 0.040(3) 0.102(6) 0.078(5) -0.042(4) -0.023(3) 0.000(3)
C29 0.065(5) 0.093(6) 0.128(7) -0.041(5) -0.009(5) 0.009(4)
C30 0.063(6) 0.126(10) 0.205(12) -0.051(10) -0.003(8) 0.017(6)
C31 0.069(7) 0.143(11) 0.233(16) -0.005(12) -0.074(10) 0.003(6)
C32 0.131(9) 0.188(12) 0.133(9) -0.029(9) -0.090(8) -0.005(8)
C33 0.113(6) 0.128(7) 0.109(7) -0.044(5) -0.071(6) 0.012(5)
C34 0.066(4) 0.057(4) 0.074(4) -0.039(3) -0.019(4) 0.000(3)
C35 0.060(4) 0.073(5) 0.055(4) -0.035(3) -0.004(3) -0.012(3)
C36 0.100(6) 0.105(6) 0.057(4) -0.040(4) -0.022(4) 0.002(5)
C37 0.110(7) 0.183(11) 0.063(5) -0.058(6) -0.032(5) 0.035(7)
C38 0.068(6) 0.281(17) 0.084(7) -0.096(9) -0.001(6) -0.029(9)
C39 0.113(8) 0.200(12) 0.110(9) -0.073(8) 0.003(7) -0.081(9)
C40 0.106(6) 0.127(7) 0.084(5) -0.043(5) -0.021(5) -0.050(5)
C41 0.051(4) 0.125(6) 0.070(4) -0.050(4) -0.005(3) -0.018(4)
C42 0.053(4) 0.126(6) 0.090(5) -0.065(4) -0.002(3) -0.030(4)
C43 0.071(4) 0.141(7) 0.129(7) -0.105(6) -0.008(4) 0.000(4)
C44 0.181(8) 0.062(5) 0.117(6) -0.044(4) -0.065(6) 0.020(5)
C45 0.053(3) 0.052(3) 0.060(4) -0.026(3) -0.021(3) 0.005(3)
C46 0.048(3) 0.047(3) 0.050(3) -0.022(3) -0.019(3) -0.001(3)
C47 0.044(3) 0.046(3) 0.048(3) -0.016(3) -0.009(3) -0.003(3)
C48 0.049(3) 0.064(4) 0.047(3) -0.027(3) -0.009(3) 0.000(3)
C49 0.067(4) 0.078(4) 0.060(4) -0.042(3) -0.002(3) -0.015(3)
C50 0.057(3) 0.065(4) 0.058(4) -0.032(3) 0.000(3) -0.014(3)
C51 0.059(3) 0.061(4) 0.041(3) -0.018(3) -0.002(3) -0.008(3)
C52 0.067(4) 0.085(5) 0.050(4) -0.027(3) -0.004(3) -0.009(4)
C53 0.116(6) 0.095(5) 0.059(4) -0.007(4) -0.028(4) -0.015(5)
C54 0.067(5) 0.138(7) 0.081(5) -0.037(5) 0.013(4) -0.025(4)
C55 0.123(6) 0.143(7) 0.047(4) -0.052(4) 0.004(4) -0.033(5)
C56 0.115(5) 0.077(5) 0.112(6) -0.050(4) 0.003(5) -0.037(4)
C57 0.068(4) 0.081(5) 0.085(5) -0.029(4) -0.025(4) -0.021(3)

_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
Zn O2 1.863(3) . ?
Zn O1 1.939(3) . ?
Zn N1 2.097(4) . ?
Zn N2 2.109(4) . ?
O1 C22 1.322(5) . ?
O2 C45 1.400(5) . ?
O3 C5 1.392(5) . ?
O3 C15 1.431(6) . ?
O4 C47 1.401(5) . ?
O4 C57 1.432(6) . ?
N1 C2 1.479(5) . ?
N1 C3 1.493(5) . ?
N1 C20 1.515(5) . ?
N2 C16 1.437(7) . ?
N2 C18 1.480(7) . ?
N2 C1 1.493(6) . ?
C1 C2 1.501(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.500(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.393(6) . ?
C4 C9 1.400(6) . ?
C5 C6 1.406(6) . ?
C6 C7 1.376(6) . ?
C6 C10 1.546(7) . ?
C7 C8 1.389(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.383(6) . ?
C8 C14 1.485(6) . ?
C9 H9 0.9300 . ?
C10 C12 1.533(9) . ?
C10 C13 1.535(7) . ?
C10 C11 1.538(8) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.494(9) . ?
C16 C17' 1.553(17) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9631 . ?
C16 H16D 0.9653 . ?
C17 H16D 0.6243 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17' H17D 0.9600 . ?
C17' H17E 0.9600 . ?
C17' H17F 0.9600 . ?
C18 C19 1.501(9) . ?
C18 C19' 1.64(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9600 . ?
C18 H18D 0.9553 . ?
C19 H18D 0.5515 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19' H19D 0.9600 . ?
C19' H19E 0.9600 . ?
C19' H19F 0.9600 . ?
C20 C21 1.491(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.396(6) . ?
C21 C26 1.398(6) . ?
C22 C23 1.404(6) . ?
C23 C24 1.382(6) . ?
C23 C27 1.538(6) . ?
C24 C25 1.389(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.379(6) . ?
C25 C34 1.540(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.515(8) . ?
C27 C41 1.539(7) . ?
C27 C42 1.553(7) . ?
C28 C33 1.361(9) . ?
C28 C29 1.402(8) . ?
C29 C30 1.381(12) . ?
C29 H29 0.9300 . ?
C30 C31 1.361(14) . ?
C30 H30 0.9300 . ?
C31 C32 1.354(13) . ?
C31 H31 0.9300 . ?
C32 C33 1.369(12) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C43 1.509(7) . ?
C34 C35 1.514(8) . ?
C34 C44 1.538(8) . ?
C35 C40 1.342(8) . ?
C35 C36 1.384(8) . ?
C36 C37 1.360(10) . ?
C36 H36 0.9300 . ?
C37 C38 1.363(11) . ?
C37 H37 0.9300 . ?
C38 C39 1.350(13) . ?
C38 H38 0.9300 . ?
C39 C40 1.398(11) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.502(6) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C51 1.385(6) . ?
C46 C47 1.389(6) . ?
C47 C48 1.401(6) . ?
C48 C49 1.398(7) . ?
C48 C52 1.523(7) . ?
C49 C50 1.377(7) . ?
C49 H49 0.9300 . ?
C50 C51 1.379(6) . ?
C50 C56 1.522(7) . ?
C51 H51 0.9300 . ?
C52 C54 1.527(7) . ?
C52 C53 1.531(8) . ?
C52 C55 1.550(7) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 C59 1.488(17) . ?
C58 C58 1.500(17) 2_566 ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.472(15) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9614 . ?
C60 H60B 0.9614 . ?
C60 H60C 0.9614 . ?

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
O2 Zn O1 111.16(14) . . ?
O2 Zn N1 134.74(15) . . ?
O1 Zn N1 97.43(13) . . ?
O2 Zn N2 113.55(16) . . ?
O1 Zn N2 110.65(16) . . ?
N1 Zn N2 86.11(16) . . ?
C22 O1 Zn 124.8(3) . . ?
C45 O2 Zn 116.8(3) . . ?
C5 O3 C15 113.8(4) . . ?
C47 O4 C57 113.8(4) . . ?
C2 N1 C3 109.4(3) . . ?
C2 N1 C20 109.8(3) . . ?
C3 N1 C20 104.6(3) . . ?
C2 N1 Zn 106.6(3) . . ?
C3 N1 Zn 120.3(3) . . ?
C20 N1 Zn 105.8(2) . . ?
C16 N2 C18 114.1(5) . . ?
C16 N2 C1 108.9(5) . . ?
C18 N2 C1 108.9(5) . . ?
C16 N2 Zn 110.0(4) . . ?
C18 N2 Zn 113.6(4) . . ?
C1 N2 Zn 100.4(3) . . ?
N2 C1 C2 112.3(5) . . ?
N2 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
N2 C1 H1B 109.2 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.9 . . ?
N1 C2 C1 113.5(4) . . ?
N1 C2 H2A 108.9 . . ?
C1 C2 H2A 108.9 . . ?
N1 C2 H2B 108.9 . . ?
C1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
N1 C3 C4 114.6(4) . . ?
N1 C3 H3A 108.6 . . ?
C4 C3 H3A 108.6 . . ?
N1 C3 H3B 108.6 . . ?
C4 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C5 C4 C9 118.6(5) . . ?
C5 C4 C3 123.3(4) . . ?
C9 C4 C3 118.1(4) . . ?
O3 C5 C4 119.2(4) . . ?
O3 C5 C6 119.4(4) . . ?
C4 C5 C6 121.4(4) . . ?
C7 C6 C5 116.5(4) . . ?
C7 C6 C10 120.9(5) . . ?
C5 C6 C10 122.5(5) . . ?
C6 C7 C8 124.8(5) . . ?
C6 C7 H7 117.6 . . ?
C8 C7 H7 117.6 . . ?
C9 C8 C7 116.6(5) . . ?
C9 C8 C14 119.3(5) . . ?
C7 C8 C14 124.1(5) . . ?
C8 C9 C4 122.0(5) . . ?
C8 C9 H9 119.0 . . ?
C4 C9 H9 119.0 . . ?
C12 C10 C13 108.2(5) . . ?
C12 C10 C11 108.1(6) . . ?
C13 C10 C11 107.1(5) . . ?
C12 C10 C6 110.9(5) . . ?
C13 C10 C6 112.1(5) . . ?
C11 C10 C6 110.2(5) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C14 H14A 109.5 . . ?
C8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 C17 116.6(6) . . ?
N2 C16 C17' 103.3(13) . . ?
C17 C16 C17' 94.9(14) . . ?
N2 C16 H16A 108.1 . . ?
C17 C16 H16A 108.1 . . ?
C17' C16 H16A 19.4 . . ?
N2 C16 H16B 108.1 . . ?
C17 C16 H16B 108.2 . . ?
C17' C16 H16B 125.9 . . ?
H16A C16 H16B 107.3 . . ?
N2 C16 H16C 108.7 . . ?
C17 C16 H16C 120.0 . . ?
C17' C16 H16C 111.1 . . ?
H16A C16 H16C 91.9 . . ?
H16B C16 H16C 16.5 . . ?
N2 C16 H16D 112.0 . . ?
C17 C16 H16D 15.9 . . ?
C17' C16 H16D 110.8 . . ?
H16A C16 H16D 123.1 . . ?
H16B C16 H16D 96.6 . . ?
H16C C16 H16D 110.7 . . ?
C16 C17 H16D 25.1 . . ?
C16 C17 H17A 109.5 . . ?
H16D C17 H17A 123.8 . . ?
C16 C17 H17B 109.5 . . ?
H16D C17 H17B 116.2 . . ?
C16 C17 H17C 109.5 . . ?
H16D C17 H17C 84.7 . . ?
C16 C17' H17D 109.4 . . ?
C16 C17' H17E 109.4 . . ?
H17D C17' H17E 109.5 . . ?
C16 C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
N2 C18 C19 111.2(6) . . ?
N2 C18 C19' 120.2(16) . . ?
C19 C18 C19' 102.5(15) . . ?
N2 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
C19' C18 H18A 10.8 . . ?
N2 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C19' C18 H18B 103.5 . . ?
H18A C18 H18B 108.0 . . ?
N2 C18 H18C 107.3 . . ?
C19 C18 H18C 109.3 . . ?
C19' C18 H18C 105.8 . . ?
H18A C18 H18C 110.2 . . ?
H18B C18 H18C 2.5 . . ?
N2 C18 H18D 108.3 . . ?
C19 C18 H18D 3.9 . . ?
C19' C18 H18D 106.4 . . ?
H18A C18 H18D 113.1 . . ?
H18B C18 H18D 108.6 . . ?
H18C C18 H18D 108.4 . . ?
C18 C19 H18D 6.8 . . ?
C18 C19 H19A 109.5 . . ?
H18D C19 H19A 109.8 . . ?
C18 C19 H19B 109.5 . . ?
H18D C19 H19B 115.1 . . ?
C18 C19 H19C 109.5 . . ?
H18D C19 H19C 103.3 . . ?
C18 C19' H19D 109.5 . . ?
C18 C19' H19E 109.4 . . ?
H19D C19' H19E 109.5 . . ?
C18 C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C21 C20 N1 117.6(4) . . ?
C21 C20 H20A 107.9 . . ?
N1 C20 H20A 107.9 . . ?
C21 C20 H20B 107.9 . . ?
N1 C20 H20B 107.9 . . ?
H20A C20 H20B 107.2 . . ?
C22 C21 C26 120.5(4) . . ?
C22 C21 C20 121.1(4) . . ?
C26 C21 C20 118.2(4) . . ?
O1 C22 C21 119.6(4) . . ?
O1 C22 C23 122.0(4) . . ?
C21 C22 C23 118.4(5) . . ?
C24 C23 C22 118.7(5) . . ?
C24 C23 C27 120.1(4) . . ?
C22 C23 C27 121.2(5) . . ?
C23 C24 C25 123.6(5) . . ?
C23 C24 H24 118.2 . . ?
C25 C24 H24 118.2 . . ?
C26 C25 C24 116.8(5) . . ?
C26 C25 C34 123.3(5) . . ?
C24 C25 C34 119.9(5) . . ?
C25 C26 C21 121.4(5) . . ?
C25 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?
C28 C27 C23 107.9(5) . . ?
C28 C27 C41 113.4(5) . . ?
C23 C27 C41 110.3(4) . . ?
C28 C27 C42 107.1(5) . . ?
C23 C27 C42 112.3(4) . . ?
C41 C27 C42 106.0(5) . . ?
C33 C28 C29 117.9(7) . . ?
C33 C28 C27 119.7(7) . . ?
C29 C28 C27 122.3(7) . . ?
C30 C29 C28 118.5(9) . . ?
C30 C29 H29 120.8 . . ?
C28 C29 H29 120.8 . . ?
C31 C30 C29 123.1(12) . . ?
C31 C30 H30 118.5 . . ?
C29 C30 H30 118.5 . . ?
C32 C31 C30 117.3(14) . . ?
C32 C31 H31 121.4 . . ?
C30 C31 H31 121.4 . . ?
C31 C32 C33 121.7(12) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 H32 119.2 . . ?
C28 C33 C32 121.6(9) . . ?
C28 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C43 C34 C35 109.1(5) . . ?
C43 C34 C44 107.1(5) . . ?
C35 C34 C44 112.2(5) . . ?
C43 C34 C25 112.3(4) . . ?
C35 C34 C25 108.4(4) . . ?
C44 C34 C25 107.7(5) . . ?
C40 C35 C36 115.3(7) . . ?
C40 C35 C34 125.5(7) . . ?
C36 C35 C34 119.2(6) . . ?
C37 C36 C35 123.9(8) . . ?
C37 C36 H36 118.1 . . ?
C35 C36 H36 118.1 . . ?
C36 C37 C38 117.7(11) . . ?
C36 C37 H37 121.1 . . ?
C38 C37 H37 121.1 . . ?
C39 C38 C37 121.9(12) . . ?
C39 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
C38 C39 C40 117.5(11) . . ?
C38 C39 H39 121.2 . . ?
C40 C39 H39 121.2 . . ?
C35 C40 C39 123.6(9) . . ?
C35 C40 H40 118.2 . . ?
C39 C40 H40 118.2 . . ?
C27 C41 H41A 109.5 . . ?
C27 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C27 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C27 C42 H42A 109.5 . . ?
C27 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C27 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C34 C43 H43A 109.5 . . ?
C34 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C34 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C34 C44 H44A 109.5 . . ?
C34 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C34 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O2 C45 C46 110.6(4) . . ?
O2 C45 H45A 109.5 . . ?
C46 C45 H45A 109.5 . . ?
O2 C45 H45B 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
C51 C46 C47 117.0(4) . . ?
C51 C46 C45 118.7(5) . . ?
C47 C46 C45 124.3(5) . . ?
C46 C47 O4 117.5(4) . . ?
C46 C47 C48 123.4(5) . . ?
O4 C47 C48 119.0(5) . . ?
C49 C48 C47 115.6(5) . . ?
C49 C48 C52 121.5(5) . . ?
C47 C48 C52 122.9(5) . . ?
C50 C49 C48 122.9(5) . . ?
C50 C49 H49 118.5 . . ?
C48 C49 H49 118.5 . . ?
C49 C50 C51 118.3(5) . . ?
C49 C50 C56 120.4(5) . . ?
C51 C50 C56 121.2(5) . . ?
C50 C51 C46 122.4(5) . . ?
C50 C51 H51 118.8 . . ?
C46 C51 H51 118.8 . . ?
C48 C52 C54 111.4(5) . . ?
C48 C52 C53 110.0(4) . . ?
C54 C52 C53 110.0(5) . . ?
C48 C52 C55 111.6(5) . . ?
C54 C52 C55 108.0(5) . . ?
C53 C52 C55 105.7(5) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C50 C56 H56A 109.5 . . ?
C50 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C50 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O4 C57 H57A 109.5 . . ?
O4 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
O4 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 C58 106(2) . 2_566 ?
C59 C58 H58A 110.5 . . ?
C58 C58 H58A 110.6 2_566 . ?
C59 C58 H58B 110.4 . . ?
C58 C58 H58B 110.3 2_566 . ?
H58A C58 H58B 108.7 . . ?
C60 C59 C58 94.9(14) . . ?
C60 C59 H59A 112.7 . . ?
C58 C59 H59A 112.8 . . ?
C60 C59 H59B 112.8 . . ?
C58 C59 H59B 112.7 . . ?
H59A C59 H59B 110.2 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.6 . . ?
H60A C60 H60B 109.3 . . ?
C59 C60 H60C 109.7 . . ?
H60A C60 H60C 109.3 . . ?
H60B C60 H60C 109.3 . . ?

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
O2 Zn O1 C22 -172.3(4) . . . . ?
N1 Zn O1 C22 -28.0(4) . . . . ?
N2 Zn O1 C22 60.6(4) . . . . ?
O1 Zn O2 C45 -25.2(4) . . . . ?
N1 Zn O2 C45 -150.6(3) . . . . ?
N2 Zn O2 C45 100.3(4) . . . . ?
O2 Zn N1 C2 -127.7(3) . . . . ?
O1 Zn N1 C2 102.4(3) . . . . ?
N2 Zn N1 C2 -8.0(3) . . . . ?
O2 Zn N1 C3 -2.6(4) . . . . ?
O1 Zn N1 C3 -132.5(3) . . . . ?
N2 Zn N1 C3 117.1(3) . . . . ?
O2 Zn N1 C20 115.4(3) . . . . ?
O1 Zn N1 C20 -14.5(3) . . . . ?
N2 Zn N1 C20 -124.8(3) . . . . ?
O2 Zn N2 C16 -77.7(5) . . . . ?
O1 Zn N2 C16 48.1(5) . . . . ?
N1 Zn N2 C16 144.6(4) . . . . ?
O2 Zn N2 C18 51.7(4) . . . . ?
O1 Zn N2 C18 177.5(4) . . . . ?
N1 Zn N2 C18 -86.1(4) . . . . ?
O2 Zn N2 C1 167.7(3) . . . . ?
O1 Zn N2 C1 -66.5(4) . . . . ?
N1 Zn N2 C1 29.9(3) . . . . ?
C16 N2 C1 C2 -163.7(5) . . . . ?
C18 N2 C1 C2 71.2(6) . . . . ?
Zn N2 C1 C2 -48.3(5) . . . . ?
C3 N1 C2 C1 -148.8(4) . . . . ?
C20 N1 C2 C1 96.9(5) . . . . ?
Zn N1 C2 C1 -17.2(5) . . . . ?
N2 C1 C2 N1 47.0(6) . . . . ?
C2 N1 C3 C4 71.3(5) . . . . ?
C20 N1 C3 C4 -171.1(4) . . . . ?
Zn N1 C3 C4 -52.5(5) . . . . ?
N1 C3 C4 C5 -98.9(5) . . . . ?
N1 C3 C4 C9 79.4(5) . . . . ?
C15 O3 C5 C4 -75.6(6) . . . . ?
C15 O3 C5 C6 105.9(5) . . . . ?
C9 C4 C5 O3 177.6(4) . . . . ?
C3 C4 C5 O3 -4.2(7) . . . . ?
C9 C4 C5 C6 -3.9(7) . . . . ?
C3 C4 C5 C6 174.4(5) . . . . ?
O3 C5 C6 C7 -177.9(5) . . . . ?
C4 C5 C6 C7 3.6(7) . . . . ?
O3 C5 C6 C10 5.3(8) . . . . ?
C4 C5 C6 C10 -173.2(5) . . . . ?
C5 C6 C7 C8 0.3(8) . . . . ?
C10 C6 C7 C8 177.2(5) . . . . ?
C6 C7 C8 C9 -3.7(8) . . . . ?
C6 C7 C8 C14 176.9(5) . . . . ?
C7 C8 C9 C4 3.3(8) . . . . ?
C14 C8 C9 C4 -177.2(5) . . . . ?
C5 C4 C9 C8 0.3(7) . . . . ?
C3 C4 C9 C8 -178.0(5) . . . . ?
C7 C6 C10 C12 117.4(6) . . . . ?
C5 C6 C10 C12 -66.0(7) . . . . ?
C7 C6 C10 C13 -3.7(8) . . . . ?
C5 C6 C10 C13 172.9(5) . . . . ?
C7 C6 C10 C11 -122.9(6) . . . . ?
C5 C6 C10 C11 53.7(8) . . . . ?
C18 N2 C16 C17 56.8(9) . . . . ?
C1 N2 C16 C17 -65.1(9) . . . . ?
Zn N2 C16 C17 -174.2(7) . . . . ?
C18 N2 C16 C17' -45.7(14) . . . . ?
C1 N2 C16 C17' -167.6(13) . . . . ?
Zn N2 C16 C17' 83.3(13) . . . . ?
C16 N2 C18 C19 58.8(7) . . . . ?
C1 N2 C18 C19 -179.3(6) . . . . ?
Zn N2 C18 C19 -68.4(7) . . . . ?
C16 N2 C18 C19' -60.9(18) . . . . ?
C1 N2 C18 C19' 61.0(17) . . . . ?
Zn N2 C18 C19' 171.9(16) . . . . ?
C2 N1 C20 C21 -59.6(5) . . . . ?
C3 N1 C20 C21 -176.9(4) . . . . ?
Zn N1 C20 C21 55.1(4) . . . . ?
N1 C20 C21 C22 -63.8(6) . . . . ?
N1 C20 C21 C26 121.3(5) . . . . ?
Zn O1 C22 C21 33.0(7) . . . . ?
Zn O1 C22 C23 -148.4(4) . . . . ?
C26 C21 C22 O1 -173.6(4) . . . . ?
C20 C21 C22 O1 11.7(7) . . . . ?
C26 C21 C22 C23 7.8(8) . . . . ?
C20 C21 C22 C23 -167.0(4) . . . . ?
O1 C22 C23 C24 174.3(5) . . . . ?
C21 C22 C23 C24 -7.0(8) . . . . ?
O1 C22 C23 C27 -3.0(8) . . . . ?
C21 C22 C23 C27 175.7(5) . . . . ?
C22 C23 C24 C25 0.8(9) . . . . ?
C27 C23 C24 C25 178.2(5) . . . . ?
C23 C24 C25 C26 4.7(9) . . . . ?
C23 C24 C25 C34 -176.4(5) . . . . ?
C24 C25 C26 C21 -3.9(8) . . . . ?
C34 C25 C26 C21 177.2(5) . . . . ?
C22 C21 C26 C25 -2.2(8) . . . . ?
C20 C21 C26 C25 172.7(5) . . . . ?
C24 C23 C27 C28 -103.6(6) . . . . ?
C22 C23 C27 C28 73.7(7) . . . . ?
C24 C23 C27 C41 132.0(5) . . . . ?
C22 C23 C27 C41 -50.7(7) . . . . ?
C24 C23 C27 C42 14.1(8) . . . . ?
C22 C23 C27 C42 -168.6(5) . . . . ?
C23 C27 C28 C33 57.4(7) . . . . ?
C41 C27 C28 C33 179.9(5) . . . . ?
C42 C27 C28 C33 -63.6(7) . . . . ?
C23 C27 C28 C29 -125.2(6) . . . . ?
C41 C27 C28 C29 -2.8(8) . . . . ?
C42 C27 C28 C29 113.7(6) . . . . ?
C33 C28 C29 C30 0.7(11) . . . . ?
C27 C28 C29 C30 -176.8(7) . . . . ?
C28 C29 C30 C31 -0.4(16) . . . . ?
C29 C30 C31 C32 -0.1(19) . . . . ?
C30 C31 C32 C33 0.2(18) . . . . ?
C29 C28 C33 C32 -0.6(11) . . . . ?
C27 C28 C33 C32 176.9(7) . . . . ?
C31 C32 C33 C28 0.1(15) . . . . ?
C26 C25 C34 C43 -20.8(8) . . . . ?
C24 C25 C34 C43 160.4(6) . . . . ?
C26 C25 C34 C35 -141.5(5) . . . . ?
C24 C25 C34 C35 39.7(7) . . . . ?
C26 C25 C34 C44 96.9(6) . . . . ?
C24 C25 C34 C44 -81.9(7) . . . . ?
C43 C34 C35 C40 110.2(6) . . . . ?
C44 C34 C35 C40 -8.3(8) . . . . ?
C25 C34 C35 C40 -127.2(6) . . . . ?
C43 C34 C35 C36 -69.0(6) . . . . ?
C44 C34 C35 C36 172.5(5) . . . . ?
C25 C34 C35 C36 53.6(7) . . . . ?
C40 C35 C36 C37 3.8(9) . . . . ?
C34 C35 C36 C37 -176.9(6) . . . . ?
C35 C36 C37 C38 -2.5(11) . . . . ?
C36 C37 C38 C39 1.2(14) . . . . ?
C37 C38 C39 C40 -1.5(15) . . . . ?
C36 C35 C40 C39 -4.0(10) . . . . ?
C34 C35 C40 C39 176.7(7) . . . . ?
C38 C39 C40 C35 3.0(13) . . . . ?
Zn O2 C45 C46 175.0(3) . . . . ?
O2 C45 C46 C51 40.1(6) . . . . ?
O2 C45 C46 C47 -138.3(5) . . . . ?
C51 C46 C47 O4 175.4(4) . . . . ?
C45 C46 C47 O4 -6.2(7) . . . . ?
C51 C46 C47 C48 -7.0(7) . . . . ?
C45 C46 C47 C48 171.5(5) . . . . ?
C57 O4 C47 C46 -71.4(6) . . . . ?
C57 O4 C47 C48 110.8(5) . . . . ?
C46 C47 C48 C49 6.5(8) . . . . ?
O4 C47 C48 C49 -175.9(5) . . . . ?
C46 C47 C48 C52 -171.8(5) . . . . ?
O4 C47 C48 C52 5.9(7) . . . . ?
C47 C48 C49 C50 -1.7(8) . . . . ?
C52 C48 C49 C50 176.6(5) . . . . ?
C48 C49 C50 C51 -2.2(9) . . . . ?
C48 C49 C50 C56 177.2(6) . . . . ?
C49 C50 C51 C46 1.7(8) . . . . ?
C56 C50 C51 C46 -177.6(5) . . . . ?
C47 C46 C51 C50 2.6(8) . . . . ?
C45 C46 C51 C50 -175.9(5) . . . . ?
C49 C48 C52 C54 118.7(6) . . . . ?
C47 C48 C52 C54 -63.2(7) . . . . ?
C49 C48 C52 C53 -119.0(6) . . . . ?
C47 C48 C52 C53 59.1(7) . . . . ?
C49 C48 C52 C55 -2.0(8) . . . . ?
C47 C48 C52 C55 176.1(5) . . . . ?
C58 C58 C59 C60 -167(2) 2_566 . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.067