Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2007

data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
'Ying-Chih Lin'
'Chiung-Cheng Huang'
'Yong-Hong Liao'
'Hung-Chih Lin'
;
Yi-Hong Liu
;
'Chih-Hau Shi'
_publ_contact_author_name        'Ying-Chih Lin'
_publ_contact_author_email       YCLIN@NTU.EDU.TW

data_ic10946
_database_code_depnum_ccdc_archive 'CCDC 624691'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H74 N2 O5 S Zn'
_chemical_formula_weight         1000.64

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'
S S 0.1246 0.1234 '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                   11.3969(3)
_cell_length_b                   12.1672(3)
_cell_length_c                   22.5037(7)
_cell_angle_alpha                75.1070(10)
_cell_angle_beta                 84.427(2)
_cell_angle_gamma                80.851(2)
_cell_volume                     2972.18(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    35707
_cell_measurement_theta_min      1
_cell_measurement_theta_max      25

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1068
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      295(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  ?
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17844
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0732
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10399
_reflns_number_gt                5986
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Nonius BV)'
_computing_cell_refinement       'HKL Denzo & Scalepack (Otwinowski & Minor)'
_computing_data_reduction        'HKL Denzo & Scalepack (Otwinowski & Minor)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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^)+(0.1200P)^2^+0.9000P] 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     SHELXL
_refine_ls_extinction_coef       0.094(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         10399
_refine_ls_number_parameters     651
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1532
_refine_ls_R_factor_gt           0.0911
_refine_ls_wR_factor_ref         0.2834
_refine_ls_wR_factor_gt          0.2415
_refine_ls_goodness_of_fit_ref   1.280
_refine_ls_restrained_S_all      1.280
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.02761(5) 0.76710(6) 0.01044(3) 0.0743(4) Uani 1 1 d . . .
S1 S -0.42733(13) 0.85465(17) 0.01708(11) 0.1080(7) Uani 1 1 d . . .
O1 O 0.1454(3) 0.6732(4) -0.0269(2) 0.0866(12) Uani 1 1 d . . .
O2 O 0.1524(3) 0.8200(4) 0.0397(2) 0.0839(11) Uani 1 1 d . . .
O3 O 0.0829(4) -0.0211(4) -0.3339(2) 0.1045(14) Uani 1 1 d . . .
O4 O 0.1681(4) 1.5076(4) 0.3579(2) 0.0996(14) Uani 1 1 d . . .
N1 N -0.1025(4) 0.7159(3) -0.0208(2) 0.0638(11) Uani 1 1 d . . .
N2 N -0.0960(3) 0.8675(4) 0.0459(2) 0.0625(11) Uani 1 1 d . . .
C1 C -0.3271(5) 0.7627(5) -0.0147(3) 0.0886(19) Uani 1 1 d . . .
H1A H -0.3464 0.7140 -0.0369 0.106 Uiso 1 1 calc R . .
C2 C -0.2145(5) 0.7716(5) -0.0027(3) 0.0699(14) Uani 1 1 d . . .
C3 C -0.2098(5) 0.8527(5) 0.0324(3) 0.0732(15) Uani 1 1 d . . .
C4 C -0.3197(5) 0.9054(6) 0.0458(3) 0.0929(19) Uani 1 1 d . . .
H4A H -0.3343 0.9618 0.0678 0.111 Uiso 1 1 calc R . .
C5 C -0.0940(5) 0.6440(5) -0.0540(3) 0.0716(14) Uani 1 1 d . . .
H5A H -0.1643 0.6290 -0.0662 0.086 Uiso 1 1 calc R . .
C6 C 0.0155(5) 0.5844(5) -0.0739(3) 0.0708(14) Uani 1 1 d . . .
C7 C 0.0084(5) 0.5079(5) -0.1087(3) 0.0766(15) Uani 1 1 d . . .
H7A H -0.0664 0.4982 -0.1180 0.092 Uiso 1 1 calc R . .
C8 C 0.1090(5) 0.4440(5) -0.1305(3) 0.0773(15) Uani 1 1 d . . .
C9 C 0.2186(5) 0.4599(5) -0.1143(3) 0.0832(17) Uani 1 1 d . . .
H9A H 0.2873 0.4185 -0.1277 0.100 Uiso 1 1 calc R . .
C10 C 0.2291(5) 0.5338(5) -0.0795(3) 0.0857(17) Uani 1 1 d . . .
H10A H 0.3043 0.5398 -0.0689 0.103 Uiso 1 1 calc R . .
C11 C 0.1286(5) 0.6016(5) -0.0589(3) 0.0743(15) Uani 1 1 d . . .
C12 C -0.0796(4) 0.9382(5) 0.0768(3) 0.0690(14) Uani 1 1 d . . .
H12A H -0.1464 0.9819 0.0903 0.083 Uiso 1 1 calc R . .
C13 C 0.0345(5) 0.9543(5) 0.0921(3) 0.0683(14) Uani 1 1 d . . .
C14 C 0.0375(5) 1.0339(5) 0.1279(3) 0.0741(15) Uani 1 1 d . . .
H14A H -0.0340 1.0732 0.1398 0.089 Uiso 1 1 calc R . .
C15 C 0.1422(5) 1.0556(5) 0.1458(3) 0.0759(15) Uani 1 1 d . . .
C16 C 0.2500(5) 0.9932(5) 0.1282(3) 0.0850(17) Uani 1 1 d . . .
H16A H 0.3219 1.0046 0.1403 0.102 Uiso 1 1 calc R . .
C17 C 0.2487(5) 0.9161(6) 0.0934(3) 0.0878(18) Uani 1 1 d . . .
H17A H 0.3208 0.8766 0.0823 0.105 Uiso 1 1 calc R . .
C18 C 0.1438(5) 0.8942(5) 0.0737(3) 0.0730(15) Uani 1 1 d . . .
C19 C 0.0992(5) 0.3665(5) -0.1675(3) 0.0809(16) Uani 1 1 d . . .
C20 C 0.0929(6) 0.3002(5) -0.1977(3) 0.0832(16) Uani 1 1 d . . .
C21 C 0.0872(6) 0.2194(5) -0.2325(3) 0.0777(15) Uani 1 1 d . . .
C22 C -0.0159(6) 0.2139(5) -0.2574(3) 0.0900(18) Uani 1 1 d . . .
H22A H -0.0838 0.2642 -0.2512 0.108 Uiso 1 1 calc R . .
C23 C -0.0216(6) 0.1348(5) -0.2919(3) 0.0911(19) Uani 1 1 d . . .
H23A H -0.0924 0.1335 -0.3090 0.109 Uiso 1 1 calc R . .
C24 C 0.0775(6) 0.0589(5) -0.3006(3) 0.0828(16) Uani 1 1 d . . .
C25 C 0.1801(6) 0.0606(7) -0.2737(4) 0.106(2) Uani 1 1 d . . .
H25A H 0.2466 0.0074 -0.2781 0.127 Uiso 1 1 calc R . .
C26 C 0.1860(6) 0.1393(6) -0.2408(3) 0.097(2) Uani 1 1 d . . .
H26A H 0.2568 0.1397 -0.2235 0.116 Uiso 1 1 calc R . .
C27 C -0.0220(6) -0.0267(6) -0.3630(3) 0.0913(18) Uani 1 1 d . . .
H27A H -0.0503 0.0480 -0.3889 0.110 Uiso 1 1 calc R . .
H27B H -0.0847 -0.0502 -0.3322 0.110 Uiso 1 1 calc R . .
C28 C 0.0113(6) -0.1132(6) -0.4013(3) 0.0958(19) Uani 1 1 d . . .
H28A H 0.0749 -0.0892 -0.4315 0.115 Uiso 1 1 calc R . .
H28B H 0.0407 -0.1870 -0.3749 0.115 Uiso 1 1 calc R . .
C29 C -0.0917(6) -0.1258(6) -0.4338(3) 0.0959(19) Uani 1 1 d . . .
H29A H -0.1209 -0.0517 -0.4599 0.115 Uiso 1 1 calc R . .
H29B H -0.1552 -0.1494 -0.4034 0.115 Uiso 1 1 calc R . .
C30 C -0.0621(6) -0.2121(6) -0.4729(3) 0.0946(19) Uani 1 1 d . . .
H30A H 0.0028 -0.1893 -0.5024 0.113 Uiso 1 1 calc R . .
H30B H -0.0339 -0.2863 -0.4464 0.113 Uiso 1 1 calc R . .
C31 C -0.1639(6) -0.2261(6) -0.5077(3) 0.0963(19) Uani 1 1 d . . .
H31A H -0.2297 -0.2469 -0.4784 0.116 Uiso 1 1 calc R . .
H31B H -0.1905 -0.1526 -0.5352 0.116 Uiso 1 1 calc R . .
C32 C -0.1342(6) -0.3148(6) -0.5451(3) 0.0925(18) Uani 1 1 d . . .
H32A H -0.0715 -0.2917 -0.5760 0.111 Uiso 1 1 calc R . .
H32B H -0.1031 -0.3874 -0.5181 0.111 Uiso 1 1 calc R . .
C33 C -0.2375(6) -0.3331(6) -0.5766(3) 0.0946(19) Uani 1 1 d . . .
H33A H -0.2684 -0.2607 -0.6039 0.113 Uiso 1 1 calc R . .
H33B H -0.3002 -0.3563 -0.5458 0.113 Uiso 1 1 calc R . .
C34 C -0.2058(6) -0.4224(6) -0.6136(3) 0.0925(19) Uani 1 1 d . . .
H34A H -0.1449 -0.3976 -0.6453 0.111 Uiso 1 1 calc R . .
H34B H -0.1718 -0.4938 -0.5866 0.111 Uiso 1 1 calc R . .
C35 C -0.3072(6) -0.4454(7) -0.6435(4) 0.104(2) Uani 1 1 d . . .
H35A H -0.3388 -0.3749 -0.6720 0.125 Uiso 1 1 calc R . .
H35B H -0.3696 -0.4667 -0.6120 0.125 Uiso 1 1 calc R . .
C36 C -0.2765(6) -0.5391(7) -0.6782(4) 0.108(2) Uani 1 1 d . . .
H36A H -0.2179 -0.5153 -0.7113 0.129 Uiso 1 1 calc R . .
H36B H -0.2397 -0.6081 -0.6503 0.129 Uiso 1 1 calc R . .
C37 C -0.3792(8) -0.5682(9) -0.7048(5) 0.144(3) Uani 1 1 d . . .
H37A H -0.4141 -0.5005 -0.7342 0.173 Uiso 1 1 calc R . .
H37B H -0.4394 -0.5897 -0.6720 0.173 Uiso 1 1 calc R . .
C38 C -0.3446(10) -0.6648(9) -0.7365(5) 0.164(4) Uani 1 1 d . . .
H38A H -0.4137 -0.6800 -0.7525 0.246 Uiso 1 1 calc R . .
H38B H -0.3114 -0.7326 -0.7075 0.246 Uiso 1 1 calc R . .
H38C H -0.2865 -0.6434 -0.7696 0.246 Uiso 1 1 calc R . .
C39 C 0.1465(5) 1.1367(5) 0.1817(3) 0.0788(16) Uani 1 1 d . . .
C40 C 0.1514(6) 1.2029(5) 0.2114(3) 0.0841(17) Uani 1 1 d . . .
C41 C 0.1595(6) 1.2818(5) 0.2487(3) 0.0784(16) Uani 1 1 d . . .
C42 C 0.0612(6) 1.3529(6) 0.2630(3) 0.0889(18) Uani 1 1 d . . .
H42A H -0.0113 1.3507 0.2479 0.107 Uiso 1 1 calc R . .
C43 C 0.0665(6) 1.4267(6) 0.2986(3) 0.0928(19) Uani 1 1 d . . .
H43A H -0.0020 1.4744 0.3069 0.111 Uiso 1 1 calc R . .
C44 C 0.1714(6) 1.4320(5) 0.3227(3) 0.0818(16) Uani 1 1 d . . .
C45 C 0.2733(6) 1.3622(6) 0.3079(3) 0.0936(19) Uani 1 1 d . . .
H45A H 0.3461 1.3658 0.3222 0.112 Uiso 1 1 calc R . .
C46 C 0.2658(6) 1.2874(6) 0.2716(3) 0.097(2) Uani 1 1 d . . .
H46A H 0.3339 1.2399 0.2626 0.117 Uiso 1 1 calc R . .
C47 C 0.2732(6) 1.5189(6) 0.3841(3) 0.0913(18) Uani 1 1 d . . .
H47A H 0.3335 1.5424 0.3518 0.110 Uiso 1 1 calc R . .
H47B H 0.3047 1.4459 0.4106 0.110 Uiso 1 1 calc R . .
C48 C 0.2415(6) 1.6072(6) 0.4206(3) 0.0914(18) Uani 1 1 d . . .
H48A H 0.1805 1.5827 0.4523 0.110 Uiso 1 1 calc R . .
H48B H 0.2081 1.6788 0.3936 0.110 Uiso 1 1 calc R . .
C49 C 0.3451(6) 1.6283(6) 0.4504(3) 0.0946(19) Uani 1 1 d . . .
H49A H 0.4075 1.6495 0.4190 0.114 Uiso 1 1 calc R . .
H49B H 0.3762 1.5576 0.4789 0.114 Uiso 1 1 calc R . .
C50 C 0.3131(6) 1.7220(6) 0.4849(3) 0.0925(18) Uani 1 1 d . . .
H50A H 0.2790 1.7915 0.4566 0.111 Uiso 1 1 calc R . .
H50B H 0.2522 1.6992 0.5170 0.111 Uiso 1 1 calc R . .
C51 C 0.4158(6) 1.7491(6) 0.5141(3) 0.0944(19) Uani 1 1 d . . .
H51A H 0.4775 1.7702 0.4822 0.113 Uiso 1 1 calc R . .
H51B H 0.4487 1.6801 0.5432 0.113 Uiso 1 1 calc R . .
C52 C 0.3836(6) 1.8453(6) 0.5475(3) 0.0935(19) Uani 1 1 d . . .
H52A H 0.3501 1.9143 0.5185 0.112 Uiso 1 1 calc R . .
H52B H 0.3223 1.8240 0.5796 0.112 Uiso 1 1 calc R . .
C53 C 0.4856(6) 1.8725(6) 0.5758(3) 0.0916(18) Uani 1 1 d . . .
H53A H 0.5467 1.8947 0.5437 0.110 Uiso 1 1 calc R . .
H53B H 0.5196 1.8036 0.6047 0.110 Uiso 1 1 calc R . .
C54 C 0.4514(6) 1.9673(6) 0.6091(3) 0.097(2) Uani 1 1 d . . .
H54A H 0.3899 1.9450 0.6410 0.117 Uiso 1 1 calc R . .
H54B H 0.4175 2.0361 0.5801 0.117 Uiso 1 1 calc R . .
C55 C 0.5532(6) 1.9959(6) 0.6384(3) 0.100(2) Uani 1 1 d . . .
H55A H 0.5885 1.9263 0.6663 0.120 Uiso 1 1 calc R . .
H55B H 0.6136 2.0198 0.6062 0.120 Uiso 1 1 calc R . .
C56 C 0.5223(6) 2.0870(6) 0.6731(3) 0.100(2) Uani 1 1 d . . .
H56A H 0.4606 2.0646 0.7048 0.120 Uiso 1 1 calc R . .
H56B H 0.4897 2.1577 0.6451 0.120 Uiso 1 1 calc R . .
C57 C 0.6257(7) 2.1102(7) 0.7031(4) 0.119(3) Uani 1 1 d . . .
H57A H 0.6871 2.1337 0.6714 0.143 Uiso 1 1 calc R . .
H57B H 0.6590 2.0394 0.7308 0.143 Uiso 1 1 calc R . .
C58 C 0.5928(9) 2.2017(8) 0.7388(4) 0.147(3) Uani 1 1 d . . .
H58A H 0.6622 2.2118 0.7567 0.220 Uiso 1 1 calc R . .
H58B H 0.5332 2.1785 0.7708 0.220 Uiso 1 1 calc R . .
H58C H 0.5621 2.2729 0.7115 0.220 Uiso 1 1 calc R . .
O5 O -0.3299(8) -0.8371(7) -0.9269(4) 0.119(4) Uani 0.571(6) 1 d P . .
H5B H -0.2776 -0.8006 -0.9460 0.179 Uiso 0.571(6) 1 calc PR . .
C60 C -0.4519(10) -0.8609(12) -0.8381(6) 0.104(4) Uani 0.571(6) 1 d P . .
H60A H -0.4694 -0.8244 -0.8046 0.156 Uiso 0.571(6) 1 calc PR . .
H60B H -0.4207 -0.9402 -0.8225 0.156 Uiso 0.571(6) 1 calc PR . .
H60C H -0.5234 -0.8557 -0.8586 0.156 Uiso 0.571(6) 1 calc PR . .
C59 C -0.3638(11) -0.8037(10) -0.8817(7) 0.113(5) Uani 0.571(6) 1 d P . .
H59A H -0.3965 -0.7233 -0.8952 0.136 Uiso 0.571(6) 1 calc PR . .
H59B H -0.2944 -0.8071 -0.8592 0.136 Uiso 0.571(6) 1 calc PR . .
O6 O 0.3227(14) 0.5059(16) 0.0736(8) 0.159(7) Uani 0.429(6) 1 d P . .
H6A H 0.2719 0.5367 0.0488 0.239 Uiso 0.429(6) 1 calc PR . .
C61 C 0.388(3) 0.580(2) 0.0779(17) 0.196(14) Uani 0.429(6) 1 d P . .
H61A H 0.3649 0.6557 0.0513 0.235 Uiso 0.429(6) 1 calc PR . .
H61B H 0.4724 0.5556 0.0704 0.235 Uiso 0.429(6) 1 calc PR . .
C62 C 0.356(3) 0.576(2) 0.1422(13) 0.197(14) Uani 0.429(6) 1 d P . .
H62A H 0.3998 0.6250 0.1558 0.296 Uiso 0.429(6) 1 calc PR . .
H62B H 0.3745 0.4983 0.1662 0.296 Uiso 0.429(6) 1 calc PR . .
H62C H 0.2722 0.6009 0.1473 0.296 Uiso 0.429(6) 1 calc PR . .

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 0.0626(4) 0.0776(5) 0.0869(6) -0.0326(4) -0.0007(3) -0.0039(3)
S1 0.0560(9) 0.1169(14) 0.166(2) -0.0689(13) -0.0057(10) 0.0005(8)
O1 0.059(2) 0.102(3) 0.117(3) -0.067(3) 0.001(2) -0.0027(19)
O2 0.059(2) 0.099(3) 0.106(3) -0.056(3) -0.001(2) -0.0013(19)
O3 0.096(3) 0.115(3) 0.124(4) -0.070(3) -0.008(3) -0.009(3)
O4 0.090(3) 0.102(3) 0.122(4) -0.061(3) -0.022(3) 0.004(2)
N1 0.057(2) 0.061(2) 0.075(3) -0.025(2) -0.004(2) -0.0033(19)
N2 0.054(2) 0.067(2) 0.068(3) -0.024(2) -0.002(2) -0.0015(19)
C1 0.059(3) 0.086(4) 0.128(6) -0.047(4) -0.010(3) 0.005(3)
C2 0.060(3) 0.068(3) 0.084(4) -0.027(3) -0.005(3) -0.002(2)
C3 0.056(3) 0.075(3) 0.088(4) -0.022(3) -0.002(3) -0.001(3)
C4 0.068(4) 0.098(4) 0.124(6) -0.056(4) -0.001(3) 0.000(3)
C5 0.062(3) 0.070(3) 0.082(4) -0.020(3) -0.008(3) -0.002(3)
C6 0.068(3) 0.074(3) 0.072(4) -0.024(3) -0.008(3) -0.004(3)
C7 0.079(4) 0.077(4) 0.078(4) -0.025(3) -0.014(3) -0.009(3)
C8 0.090(4) 0.070(3) 0.073(4) -0.024(3) -0.003(3) -0.003(3)
C9 0.075(4) 0.083(4) 0.094(5) -0.034(3) 0.002(3) -0.003(3)
C10 0.072(4) 0.095(4) 0.099(5) -0.047(4) 0.008(3) -0.006(3)
C11 0.070(3) 0.077(4) 0.078(4) -0.033(3) 0.003(3) 0.001(3)
C12 0.056(3) 0.074(3) 0.075(4) -0.023(3) 0.000(3) 0.002(3)
C13 0.070(3) 0.068(3) 0.065(3) -0.020(3) 0.003(3) -0.003(3)
C14 0.075(3) 0.072(3) 0.076(4) -0.025(3) 0.004(3) -0.004(3)
C15 0.083(4) 0.072(3) 0.073(4) -0.019(3) -0.002(3) -0.008(3)
C16 0.077(4) 0.081(4) 0.105(5) -0.034(4) -0.016(3) -0.009(3)
C17 0.065(3) 0.095(4) 0.111(5) -0.046(4) -0.006(3) 0.001(3)
C18 0.061(3) 0.074(3) 0.087(4) -0.027(3) -0.009(3) -0.003(3)
C19 0.084(4) 0.077(4) 0.080(4) -0.021(3) -0.002(3) -0.004(3)
C20 0.092(4) 0.081(4) 0.079(4) -0.027(3) -0.002(3) -0.008(3)
C21 0.088(4) 0.076(4) 0.074(4) -0.028(3) 0.000(3) -0.012(3)
C22 0.091(4) 0.080(4) 0.103(5) -0.040(4) -0.009(4) 0.007(3)
C23 0.090(4) 0.089(4) 0.103(5) -0.037(4) -0.017(4) -0.009(4)
C24 0.083(4) 0.085(4) 0.090(4) -0.041(3) -0.002(3) -0.008(3)
C25 0.076(4) 0.128(6) 0.133(6) -0.077(5) -0.002(4) 0.000(4)
C26 0.078(4) 0.118(5) 0.112(5) -0.066(4) -0.005(4) -0.009(4)
C27 0.099(5) 0.095(4) 0.092(5) -0.041(4) -0.003(4) -0.022(4)
C28 0.100(5) 0.103(5) 0.099(5) -0.048(4) 0.004(4) -0.025(4)
C29 0.101(5) 0.102(5) 0.099(5) -0.047(4) -0.002(4) -0.020(4)
C30 0.098(5) 0.101(5) 0.094(5) -0.039(4) -0.004(4) -0.018(4)
C31 0.093(4) 0.103(5) 0.107(5) -0.051(4) -0.006(4) -0.015(4)
C32 0.088(4) 0.101(4) 0.100(5) -0.047(4) -0.002(4) -0.010(3)
C33 0.087(4) 0.105(5) 0.105(5) -0.049(4) -0.008(4) -0.011(4)
C34 0.086(4) 0.110(5) 0.095(5) -0.048(4) -0.001(3) -0.016(4)
C35 0.095(5) 0.126(6) 0.108(5) -0.055(5) -0.011(4) -0.016(4)
C36 0.101(5) 0.131(6) 0.107(6) -0.053(5) 0.004(4) -0.029(4)
C37 0.140(7) 0.182(9) 0.139(8) -0.070(7) -0.027(6) -0.047(7)
C38 0.215(11) 0.186(10) 0.134(8) -0.088(7) -0.005(7) -0.080(8)
C39 0.085(4) 0.078(4) 0.079(4) -0.030(3) -0.008(3) -0.009(3)
C40 0.091(4) 0.081(4) 0.085(4) -0.025(4) -0.012(3) -0.012(3)
C41 0.088(4) 0.073(3) 0.078(4) -0.025(3) -0.017(3) -0.003(3)
C42 0.078(4) 0.106(5) 0.095(5) -0.044(4) -0.021(3) -0.006(3)
C43 0.072(4) 0.105(5) 0.115(5) -0.058(4) -0.015(4) 0.002(3)
C44 0.089(4) 0.080(4) 0.084(4) -0.036(3) -0.014(3) -0.004(3)
C45 0.081(4) 0.098(4) 0.112(5) -0.045(4) -0.026(4) 0.002(3)
C46 0.093(4) 0.092(4) 0.115(6) -0.051(4) -0.023(4) 0.013(3)
C47 0.094(4) 0.095(4) 0.097(5) -0.039(4) -0.015(4) -0.018(4)
C48 0.095(4) 0.092(4) 0.098(5) -0.041(4) -0.008(4) -0.015(3)
C49 0.102(5) 0.099(5) 0.095(5) -0.044(4) -0.009(4) -0.015(4)
C50 0.092(4) 0.103(5) 0.093(5) -0.042(4) -0.001(4) -0.017(4)
C51 0.089(4) 0.103(5) 0.103(5) -0.045(4) -0.010(4) -0.014(4)
C52 0.095(4) 0.103(5) 0.095(5) -0.045(4) -0.005(4) -0.020(4)
C53 0.089(4) 0.095(4) 0.102(5) -0.041(4) -0.014(4) -0.011(3)
C54 0.094(5) 0.110(5) 0.103(5) -0.048(4) -0.004(4) -0.024(4)
C55 0.106(5) 0.096(5) 0.106(5) -0.037(4) -0.031(4) -0.004(4)
C56 0.101(5) 0.105(5) 0.105(5) -0.040(4) -0.016(4) -0.019(4)
C57 0.128(6) 0.121(6) 0.124(6) -0.040(5) -0.046(5) -0.023(5)
C58 0.184(9) 0.133(7) 0.148(8) -0.059(6) -0.066(7) -0.023(6)
O5 0.132(7) 0.108(6) 0.137(8) -0.064(6) 0.078(6) -0.071(5)
C60 0.093(8) 0.140(11) 0.096(9) -0.058(8) 0.021(7) -0.033(8)
C59 0.110(9) 0.094(8) 0.163(13) -0.080(9) 0.050(9) -0.052(7)
O6 0.139(12) 0.198(16) 0.191(16) -0.114(13) -0.006(11) -0.065(11)
C61 0.17(2) 0.14(2) 0.22(3) 0.03(2) 0.03(2) 0.013(18)
C62 0.34(4) 0.104(16) 0.14(2) -0.050(16) -0.02(3) 0.01(2)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.888(4) . ?
Zn1 O1 1.897(4) . ?
Zn1 N1 1.950(4) . ?
Zn1 N2 1.961(4) . ?
S1 C4 1.705(7) . ?
S1 C1 1.707(6) . ?
O1 C11 1.311(7) . ?
O2 C18 1.311(7) . ?
O3 C24 1.364(7) . ?
O3 C27 1.437(7) . ?
O4 C44 1.354(7) . ?
O4 C47 1.426(7) . ?
N1 C5 1.276(7) . ?
N1 C2 1.421(7) . ?
N2 C12 1.282(7) . ?
N2 C3 1.409(7) . ?
C1 C2 1.363(7) . ?
C2 C3 1.422(8) . ?
C3 C4 1.357(8) . ?
C5 C6 1.433(8) . ?
C6 C7 1.376(8) . ?
C6 C11 1.423(8) . ?
C7 C8 1.401(8) . ?
C8 C9 1.391(8) . ?
C8 C19 1.430(9) . ?
C9 C10 1.360(8) . ?
C10 C11 1.414(8) . ?
C12 C13 1.431(7) . ?
C13 C14 1.416(8) . ?
C13 C18 1.423(8) . ?
C14 C15 1.380(8) . ?
C15 C16 1.416(8) . ?
C15 C39 1.435(8) . ?
C16 C17 1.370(8) . ?
C17 C18 1.401(8) . ?
C19 C20 1.196(8) . ?
C20 C21 1.418(9) . ?
C21 C22 1.368(8) . ?
C21 C26 1.397(8) . ?
C22 C23 1.396(8) . ?
C23 C24 1.373(8) . ?
C24 C25 1.372(9) . ?
C25 C26 1.367(9) . ?
C27 C28 1.507(8) . ?
C28 C29 1.488(9) . ?
C29 C30 1.516(9) . ?
C30 C31 1.515(9) . ?
C31 C32 1.510(8) . ?
C32 C33 1.506(8) . ?
C33 C34 1.512(8) . ?
C34 C35 1.488(9) . ?
C35 C36 1.519(9) . ?
C36 C37 1.494(10) . ?
C37 C38 1.510(12) . ?
C39 C40 1.183(8) . ?
C40 C41 1.446(9) . ?
C41 C42 1.368(8) . ?
C41 C46 1.381(8) . ?
C42 C43 1.360(8) . ?
C43 C44 1.377(8) . ?
C44 C45 1.393(9) . ?
C45 C46 1.387(9) . ?
C47 C48 1.493(8) . ?
C48 C49 1.500(8) . ?
C49 C50 1.516(8) . ?
C50 C51 1.514(8) . ?
C51 C52 1.527(8) . ?
C52 C53 1.498(8) . ?
C53 C54 1.513(9) . ?
C54 C55 1.516(9) . ?
C55 C56 1.494(9) . ?
C56 C57 1.510(9) . ?
C57 C58 1.516(11) . ?
O5 C59 1.199(14) . ?
C60 C59 1.461(15) . ?
O6 C61 1.29(3) . ?
C61 C62 1.45(4) . ?

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 Zn1 O1 87.82(16) . . ?
O2 Zn1 N1 178.71(17) . . ?
O1 Zn1 N1 92.81(17) . . ?
O2 Zn1 N2 93.11(17) . . ?
O1 Zn1 N2 177.81(18) . . ?
N1 Zn1 N2 86.21(18) . . ?
C4 S1 C1 93.4(3) . . ?
C11 O1 Zn1 127.5(3) . . ?
C18 O2 Zn1 127.8(3) . . ?
C24 O3 C27 118.3(5) . . ?
C44 O4 C47 120.5(5) . . ?
C5 N1 C2 121.9(5) . . ?
C5 N1 Zn1 127.1(4) . . ?
C2 N1 Zn1 111.0(3) . . ?
C12 N2 C3 123.0(5) . . ?
C12 N2 Zn1 126.6(4) . . ?
C3 N2 Zn1 110.4(4) . . ?
C2 C1 S1 109.7(5) . . ?
C1 C2 N1 130.6(5) . . ?
C1 C2 C3 113.8(5) . . ?
N1 C2 C3 115.6(5) . . ?
C4 C3 N2 131.0(6) . . ?
C4 C3 C2 112.1(5) . . ?
N2 C3 C2 116.9(5) . . ?
C3 C4 S1 111.0(5) . . ?
N1 C5 C6 125.1(5) . . ?
C7 C6 C11 120.0(5) . . ?
C7 C6 C5 117.5(5) . . ?
C11 C6 C5 122.5(5) . . ?
C6 C7 C8 122.9(5) . . ?
C9 C8 C7 116.4(6) . . ?
C9 C8 C19 121.9(6) . . ?
C7 C8 C19 121.8(6) . . ?
C10 C9 C8 122.4(6) . . ?
C9 C10 C11 121.7(6) . . ?
O1 C11 C10 118.5(5) . . ?
O1 C11 C6 124.9(5) . . ?
C10 C11 C6 116.6(5) . . ?
N2 C12 C13 124.5(5) . . ?
C14 C13 C18 118.7(5) . . ?
C14 C13 C12 117.7(5) . . ?
C18 C13 C12 123.5(5) . . ?
C15 C14 C13 122.7(5) . . ?
C14 C15 C16 117.7(5) . . ?
C14 C15 C39 123.3(6) . . ?
C16 C15 C39 119.0(6) . . ?
C17 C16 C15 120.3(6) . . ?
C16 C17 C18 123.0(6) . . ?
O2 C18 C17 118.3(5) . . ?
O2 C18 C13 124.3(5) . . ?
C17 C18 C13 117.4(5) . . ?
C20 C19 C8 178.6(7) . . ?
C19 C20 C21 178.5(7) . . ?
C22 C21 C26 117.5(6) . . ?
C22 C21 C20 121.4(6) . . ?
C26 C21 C20 121.1(6) . . ?
C21 C22 C23 121.6(6) . . ?
C24 C23 C22 119.8(6) . . ?
O3 C24 C25 115.9(6) . . ?
O3 C24 C23 125.0(6) . . ?
C25 C24 C23 119.1(6) . . ?
C26 C25 C24 121.0(6) . . ?
C25 C26 C21 121.1(6) . . ?
O3 C27 C28 107.4(5) . . ?
C29 C28 C27 111.9(6) . . ?
C28 C29 C30 113.7(6) . . ?
C31 C30 C29 115.5(6) . . ?
C32 C31 C30 114.9(6) . . ?
C33 C32 C31 114.6(6) . . ?
C32 C33 C34 113.7(5) . . ?
C35 C34 C33 114.9(6) . . ?
C34 C35 C36 114.8(6) . . ?
C37 C36 C35 115.3(7) . . ?
C36 C37 C38 113.0(8) . . ?
C40 C39 C15 179.2(7) . . ?
C39 C40 C41 178.5(7) . . ?
C42 C41 C46 117.6(6) . . ?
C42 C41 C40 120.9(6) . . ?
C46 C41 C40 121.4(6) . . ?
C43 C42 C41 121.9(6) . . ?
C42 C43 C44 121.2(6) . . ?
O4 C44 C43 117.2(6) . . ?
O4 C44 C45 124.8(6) . . ?
C43 C44 C45 118.1(6) . . ?
C46 C45 C44 119.7(6) . . ?
C41 C46 C45 121.4(6) . . ?
O4 C47 C48 108.1(5) . . ?
C47 C48 C49 113.6(6) . . ?
C48 C49 C50 113.2(6) . . ?
C51 C50 C49 115.2(6) . . ?
C50 C51 C52 114.9(6) . . ?
C53 C52 C51 114.7(6) . . ?
C52 C53 C54 113.7(5) . . ?
C53 C54 C55 114.6(6) . . ?
C56 C55 C54 116.2(6) . . ?
C55 C56 C57 114.3(6) . . ?
C56 C57 C58 113.8(7) . . ?
O5 C59 C60 119.6(10) . . ?
O6 C61 C62 96(2) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.181

# Attachment 'ic11035.cif'

data_ic11035
_database_code_depnum_ccdc_archive 'CCDC 624692'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H47 N5 O5 Zn'
_chemical_formula_weight         851.29

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                   9.1749(2)
_cell_length_b                   10.6334(2)
_cell_length_c                   22.2367(5)
_cell_angle_alpha                87.2140(10)
_cell_angle_beta                 84.0160(10)
_cell_angle_gamma                89.0860(10)
_cell_volume                     2154.92(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    36984
_cell_measurement_theta_min      1
_cell_measurement_theta_max      227.5

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             892
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      295(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  ?
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12579
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7582
_reflns_number_gt                5454
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Nonius BV)'
_computing_cell_refinement       'HKL Denzo & Scalepack (Otwinowski & Minor)'
_computing_data_reduction        'HKL Denzo & Scalepack (Otwinowski & Minor)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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^)+(0.1122P)^2^+0.7374P] 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     SHELXL
_refine_ls_extinction_coef       0.060(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         7582
_refine_ls_number_parameters     542
_refine_ls_number_restraints     367
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0645
_refine_ls_wR_factor_ref         0.1900
_refine_ls_wR_factor_gt          0.1649
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.62094(5) -0.74505(4) 1.01962(2) 0.0519(2) Uani 1 1 d . . .
O1 O 0.4787(3) -0.7311(3) 0.95955(14) 0.0641(8) Uani 1 1 d . . .
O2 O 0.4951(3) -0.8398(3) 1.08267(14) 0.0654(8) Uani 1 1 d . . .
O3 O 0.9410(3) -0.4166(3) 1.06891(15) 0.0676(8) Uani 1 1 d . . .
O4 O 0.2015(5) -0.1492(4) 0.49431(18) 0.1051(13) Uani 1 1 d DU . .
O5 O 0.7871(6) -1.4354(4) 1.54686(18) 0.1086(14) Uani 1 1 d U . .
N1 N 0.6941(4) -0.5632(3) 0.98579(15) 0.0513(8) Uani 1 1 d U . .
N2 N 0.7403(4) -0.6949(3) 1.09136(15) 0.0518(8) Uani 1 1 d U . .
N3 N 0.8649(4) -0.4120(3) 1.01782(17) 0.0606(9) Uani 1 1 d U . .
N4 N 0.9096(4) -0.5257(3) 1.10591(17) 0.0635(9) Uani 1 1 d U . .
N5 N 0.7559(4) -0.8865(3) 0.98291(15) 0.0530(8) Uani 1 1 d U . .
C1 C 0.6583(5) -0.5020(4) 0.93692(19) 0.0545(10) Uani 1 1 d U . .
H1A H 0.7014 -0.4242 0.9269 0.065 Uiso 1 1 calc R . .
C2 C 0.5592(5) -0.5453(4) 0.89819(19) 0.0532(10) Uani 1 1 d U . .
C3 C 0.5383(5) -0.4710(4) 0.8454(2) 0.0612(11) Uani 1 1 d U . .
H3A H 0.5888 -0.3957 0.8382 0.073 Uiso 1 1 calc R . .
C4 C 0.4458(5) -0.5051(4) 0.8037(2) 0.0614(11) Uani 1 1 d U . .
C5 C 0.3712(5) -0.6211(5) 0.8158(2) 0.0685(12) Uani 1 1 d U . .
H5A H 0.3111 -0.6482 0.7879 0.082 Uiso 1 1 calc R . .
C6 C 0.3849(5) -0.6934(4) 0.8669(2) 0.0650(12) Uani 1 1 d U . .
H6A H 0.3323 -0.7677 0.8734 0.078 Uiso 1 1 calc R . .
C7 C 0.4762(5) -0.6598(4) 0.9105(2) 0.0543(10) Uani 1 1 d U . .
C8 C 0.7453(5) -0.7569(4) 1.14304(19) 0.0556(10) Uani 1 1 d U . .
H8A H 0.8107 -0.7307 1.1691 0.067 Uiso 1 1 calc R . .
C9 C 0.6559(5) -0.8629(4) 1.16182(19) 0.0549(10) Uani 1 1 d U . .
C10 C 0.6856(6) -0.9316(4) 1.2155(2) 0.0651(12) Uani 1 1 d U . .
H10A H 0.7659 -0.9093 1.2348 0.078 Uiso 1 1 calc R . .
C11 C 0.6003(6) -1.0295(4) 1.2399(2) 0.0684(13) Uani 1 1 d U . .
C12 C 0.4765(6) -1.0593(5) 1.2106(2) 0.0737(14) Uani 1 1 d U . .
H12A H 0.4162 -1.1248 1.2267 0.088 Uiso 1 1 calc R . .
C13 C 0.4436(6) -0.9941(5) 1.1592(2) 0.0717(13) Uani 1 1 d U . .
H13A H 0.3603 -1.0156 1.1417 0.086 Uiso 1 1 calc R . .
C14 C 0.5312(5) -0.8956(4) 1.1318(2) 0.0581(11) Uani 1 1 d U . .
C15 C 0.4171(6) -0.4293(5) 0.7511(2) 0.0701(13) Uani 1 1 d U . .
C16 C 0.3810(6) -0.3752(5) 0.7072(2) 0.0707(13) Uani 1 1 d U . .
C17 C 0.3375(6) -0.3127(5) 0.6534(2) 0.0695(12) Uani 1 1 d U . .
C18 C 0.3733(6) -0.1898(5) 0.6360(2) 0.0742(13) Uani 1 1 d U . .
H18A H 0.4281 -0.1447 0.6603 0.089 Uiso 1 1 calc R . .
C19 C 0.3309(6) -0.1315(5) 0.5840(2) 0.0773(14) Uani 1 1 d U . .
H19A H 0.3577 -0.0488 0.5733 0.093 Uiso 1 1 calc R . .
C20 C 0.2480(7) -0.1966(5) 0.5475(2) 0.0798(15) Uani 1 1 d U . .
C21 C 0.2096(7) -0.3195(6) 0.5642(3) 0.0914(17) Uani 1 1 d U . .
H21A H 0.1533 -0.3635 0.5400 0.110 Uiso 1 1 calc R . .
C22 C 0.2525(7) -0.3767(5) 0.6150(2) 0.0834(15) Uani 1 1 d U . .
H22A H 0.2258 -0.4597 0.6250 0.100 Uiso 1 1 calc R . .
C23 C 0.6329(6) -1.0994(5) 1.2935(2) 0.0743(13) Uani 1 1 d U . .
C24 C 0.6585(6) -1.1565(5) 1.3389(2) 0.0771(14) Uani 1 1 d U . .
C25 C 0.6897(6) -1.2249(4) 1.3937(2) 0.0712(13) Uani 1 1 d U . .
C26 C 0.5798(7) -1.2583(5) 1.4383(2) 0.0832(15) Uani 1 1 d U . .
H26A H 0.4837 -1.2345 1.4333 0.100 Uiso 1 1 calc R . .
C27 C 0.6087(7) -1.3259(5) 1.4901(3) 0.0880(17) Uani 1 1 d U . .
H27A H 0.5324 -1.3469 1.5196 0.106 Uiso 1 1 calc R . .
C28 C 0.7491(7) -1.3623(5) 1.4986(2) 0.0826(15) Uani 1 1 d U . .
C29 C 0.8614(7) -1.3281(6) 1.4552(3) 0.0952(18) Uani 1 1 d U . .
H29A H 0.9574 -1.3514 1.4608 0.114 Uiso 1 1 calc R . .
C30 C 0.8321(7) -1.2592(6) 1.4033(3) 0.0885(16) Uani 1 1 d U . .
H30A H 0.9089 -1.2357 1.3745 0.106 Uiso 1 1 calc R . .
C31 C 0.7898(4) -0.5146(4) 1.02301(19) 0.0520(10) Uani 1 1 d U . .
C32 C 0.8163(4) -0.5839(4) 1.07695(19) 0.0518(10) Uani 1 1 d U . .
C33 C 0.8756(5) -0.8632(4) 0.9447(2) 0.0678(12) Uani 1 1 d U . .
H33A H 0.9019 -0.7801 0.9346 0.081 Uiso 1 1 calc R . .
C34 C 0.9627(6) -0.9600(6) 0.9193(2) 0.0802(15) Uani 1 1 d U . .
H34A H 1.0466 -0.9424 0.8933 0.096 Uiso 1 1 calc R . .
C35 C 0.9206(6) -1.0820(5) 0.9339(3) 0.0798(15) Uani 1 1 d U . .
H35A H 0.9753 -1.1484 0.9172 0.096 Uiso 1 1 calc R . .
C36 C 0.8009(6) -1.1050(4) 0.9721(2) 0.0698(13) Uani 1 1 d U . .
H36A H 0.7724 -1.1874 0.9825 0.084 Uiso 1 1 calc R . .
C37 C 0.7207(5) -1.0063(4) 0.9958(2) 0.0592(11) Uani 1 1 d U . .
H37A H 0.6373 -1.0239 1.0222 0.071 Uiso 1 1 calc R . .
C38 C 0.2322(9) -0.0262(7) 0.4740(3) 0.120(2) Uani 1 1 d DU . .
H38A H 0.3373 -0.0136 0.4685 0.144 Uiso 1 1 calc R . .
H38B H 0.1892 0.0319 0.5034 0.144 Uiso 1 1 calc R . .
C39 C 0.1686(13) -0.0028(10) 0.4150(5) 0.185(5) Uani 1 1 d DU . .
H39A H 0.0651 -0.0203 0.4243 0.222 Uiso 1 1 calc R . .
H39B H 0.2080 -0.0706 0.3902 0.222 Uiso 1 1 calc R . .
C40 C 0.173(2) 0.1154(15) 0.3705(8) 0.324(9) Uani 1 1 d DU . .
H40A H 0.1205 0.1850 0.3897 0.389 Uiso 1 1 calc R . .
H40B H 0.2740 0.1406 0.3592 0.389 Uiso 1 1 calc R . .
C41 C 0.1097(18) 0.0843(17) 0.3205(6) 0.246(7) Uani 1 1 d DU . .
H41A H 0.0036 0.0899 0.3258 0.295 Uiso 1 1 calc R . .
H41B H 0.1417 0.0029 0.3058 0.295 Uiso 1 1 calc R . .
C42 C 0.1808(17) 0.1945(16) 0.2828(6) 0.226(6) Uani 1 1 d DU . .
H42A H 0.1736 0.2698 0.3059 0.272 Uiso 1 1 calc R . .
H42B H 0.2836 0.1762 0.2714 0.272 Uiso 1 1 calc R . .
C43 C 0.1054(13) 0.2134(12) 0.2298(5) 0.192(5) Uani 1 1 d U . .
H43A H 0.1466 0.2840 0.2057 0.288 Uiso 1 1 calc R . .
H43B H 0.0034 0.2296 0.2415 0.288 Uiso 1 1 calc R . .
H43C H 0.1157 0.1393 0.2066 0.288 Uiso 1 1 calc R . .
C44 C 0.6717(12) -1.4794(7) 1.5905(3) 0.142(3) Uani 1 1 d U . .
H44A H 0.5903 -1.5037 1.5692 0.171 Uiso 1 1 calc R . .
H44B H 0.6381 -1.4100 1.6154 0.171 Uiso 1 1 calc R . .
C45 C 0.7096(15) -1.5855(9) 1.6305(4) 0.191(5) Uani 1 1 d DU . .
H45A H 0.7623 -1.6485 1.6063 0.229 Uiso 1 1 calc R . .
H45B H 0.6201 -1.6235 1.6497 0.229 Uiso 1 1 calc R . .
C46 C 0.8000(13) -1.5491(9) 1.6776(5) 0.181(4) Uani 1 1 d DU . .
H46A H 0.7520 -1.4805 1.6995 0.217 Uiso 1 1 calc R . .
H46B H 0.8941 -1.5194 1.6588 0.217 Uiso 1 1 calc R . .
C47 C 0.8244(12) -1.6614(9) 1.7227(4) 0.156(3) Uani 1 1 d DU . .
H47A H 0.7361 -1.6752 1.7501 0.187 Uiso 1 1 calc R . .
H47B H 0.8455 -1.7373 1.7007 0.187 Uiso 1 1 calc R . .
C48 C 0.9454(13) -1.6353(11) 1.7569(4) 0.180(4) Uani 1 1 d U . .
H48A H 0.9184 -1.5665 1.7831 0.216 Uiso 1 1 calc R . .
H48B H 1.0294 -1.6091 1.7292 0.216 Uiso 1 1 calc R . .
C49 C 0.9864(13) -1.7475(11) 1.7942(5) 0.190(5) Uani 1 1 d U . .
H49A H 1.0634 -1.7259 1.8178 0.286 Uiso 1 1 calc R . .
H49B H 1.0196 -1.8139 1.7682 0.286 Uiso 1 1 calc R . .
H49C H 0.9026 -1.7752 1.8208 0.286 Uiso 1 1 calc RU . .

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 0.0570(4) 0.0422(3) 0.0569(4) 0.0043(2) -0.0105(2) -0.0018(2)
O1 0.0652(19) 0.0602(17) 0.0677(19) 0.0165(15) -0.0184(15) -0.0109(14)
O2 0.0618(19) 0.0737(19) 0.0608(19) 0.0172(16) -0.0143(15) -0.0136(15)
O3 0.069(2) 0.0551(17) 0.080(2) -0.0037(15) -0.0106(17) -0.0166(14)
O4 0.139(4) 0.110(3) 0.071(2) 0.016(2) -0.045(2) 0.007(3)
O5 0.152(4) 0.105(3) 0.071(2) 0.011(2) -0.036(3) 0.032(3)
N1 0.053(2) 0.0460(17) 0.055(2) 0.0022(16) -0.0075(16) 0.0025(15)
N2 0.054(2) 0.0447(17) 0.057(2) 0.0006(16) -0.0054(16) -0.0022(14)
N3 0.063(2) 0.0481(19) 0.071(2) -0.0016(17) -0.0079(19) -0.0062(17)
N4 0.065(2) 0.057(2) 0.070(2) -0.0002(18) -0.0124(19) -0.0103(18)
N5 0.055(2) 0.0450(17) 0.062(2) 0.0000(16) -0.0163(17) -0.0060(15)
C1 0.057(3) 0.047(2) 0.058(3) 0.0029(19) -0.001(2) -0.0013(18)
C2 0.056(2) 0.049(2) 0.054(2) 0.0029(19) -0.0022(19) 0.0065(18)
C3 0.067(3) 0.053(2) 0.062(3) 0.005(2) -0.003(2) 0.001(2)
C4 0.069(3) 0.065(3) 0.049(2) 0.001(2) -0.007(2) 0.012(2)
C5 0.072(3) 0.071(3) 0.065(3) -0.003(2) -0.019(2) 0.004(2)
C6 0.072(3) 0.058(2) 0.067(3) 0.003(2) -0.018(2) -0.005(2)
C7 0.053(2) 0.050(2) 0.059(3) 0.005(2) -0.006(2) 0.0045(18)
C8 0.056(2) 0.058(2) 0.054(2) -0.002(2) -0.011(2) -0.0019(19)
C9 0.061(3) 0.053(2) 0.050(2) 0.0025(19) -0.0057(19) -0.0003(19)
C10 0.075(3) 0.061(3) 0.061(3) 0.003(2) -0.014(2) -0.004(2)
C11 0.092(4) 0.059(3) 0.054(3) 0.005(2) -0.006(3) -0.003(2)
C12 0.089(4) 0.064(3) 0.066(3) 0.009(2) -0.002(3) -0.016(3)
C13 0.075(3) 0.071(3) 0.070(3) 0.007(2) -0.012(2) -0.020(2)
C14 0.063(3) 0.057(2) 0.054(3) 0.002(2) -0.005(2) -0.002(2)
C15 0.082(3) 0.070(3) 0.058(3) -0.001(2) -0.008(2) 0.007(2)
C16 0.085(3) 0.078(3) 0.050(3) 0.003(2) -0.015(2) 0.006(3)
C17 0.084(3) 0.073(3) 0.052(3) 0.001(2) -0.013(2) 0.003(2)
C18 0.097(4) 0.070(3) 0.057(3) -0.004(2) -0.015(3) -0.008(3)
C19 0.104(4) 0.063(3) 0.065(3) 0.005(2) -0.016(3) -0.001(3)
C20 0.099(4) 0.083(3) 0.060(3) 0.005(3) -0.023(3) 0.012(3)
C21 0.112(5) 0.089(4) 0.080(4) 0.003(3) -0.044(3) -0.016(3)
C22 0.107(4) 0.068(3) 0.078(3) 0.010(3) -0.028(3) -0.011(3)
C23 0.100(4) 0.062(3) 0.061(3) 0.010(2) -0.011(3) -0.005(3)
C24 0.099(4) 0.063(3) 0.070(3) 0.006(3) -0.016(3) -0.010(3)
C25 0.094(4) 0.059(3) 0.061(3) 0.006(2) -0.014(3) -0.006(2)
C26 0.089(4) 0.080(3) 0.078(3) 0.019(3) -0.007(3) 0.007(3)
C27 0.102(4) 0.087(4) 0.071(3) 0.018(3) -0.001(3) 0.007(3)
C28 0.118(5) 0.073(3) 0.058(3) 0.003(3) -0.021(3) 0.012(3)
C29 0.089(4) 0.116(5) 0.082(4) 0.002(4) -0.023(3) 0.008(3)
C30 0.087(4) 0.107(4) 0.071(3) 0.011(3) -0.013(3) -0.011(3)
C31 0.049(2) 0.044(2) 0.063(3) -0.0027(19) -0.0035(19) 0.0023(18)
C32 0.050(2) 0.048(2) 0.058(2) -0.0045(19) -0.0036(19) -0.0033(18)
C33 0.071(3) 0.062(3) 0.071(3) -0.002(2) -0.008(2) -0.014(2)
C34 0.063(3) 0.104(4) 0.072(3) -0.011(3) 0.000(3) 0.001(3)
C35 0.081(4) 0.074(3) 0.089(4) -0.023(3) -0.025(3) 0.024(3)
C36 0.073(3) 0.049(2) 0.090(3) -0.005(2) -0.023(3) 0.005(2)
C37 0.058(3) 0.047(2) 0.074(3) 0.003(2) -0.017(2) -0.0044(19)
C38 0.162(7) 0.113(5) 0.082(4) 0.032(4) -0.027(4) 0.026(5)
C39 0.208(10) 0.178(9) 0.169(9) 0.095(8) -0.070(8) -0.019(8)
C40 0.291(17) 0.281(17) 0.39(2) -0.053(17) 0.072(17) -0.142(14)
C41 0.242(14) 0.38(2) 0.133(9) -0.019(11) -0.120(10) -0.009(14)
C42 0.236(14) 0.303(19) 0.155(11) -0.017(11) -0.084(11) -0.042(13)
C43 0.195(11) 0.240(13) 0.150(8) 0.039(9) -0.071(8) -0.034(9)
C44 0.236(10) 0.110(5) 0.073(4) 0.035(4) -0.002(5) 0.029(6)
C45 0.338(15) 0.125(7) 0.103(6) 0.036(5) -0.018(8) 0.072(8)
C46 0.245(11) 0.164(9) 0.149(8) -0.018(7) -0.100(8) 0.080(8)
C47 0.190(9) 0.158(8) 0.125(7) 0.026(6) -0.060(7) 0.004(7)
C48 0.223(12) 0.201(11) 0.116(7) 0.051(7) -0.047(7) -0.023(9)
C49 0.198(11) 0.215(12) 0.164(9) 0.055(9) -0.071(8) -0.023(9)

_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 O1 1.962(3) . ?
Zn1 O2 1.969(3) . ?
Zn1 N5 2.076(3) . ?
Zn1 N2 2.120(3) . ?
Zn1 N1 2.133(3) . ?
O1 C7 1.301(5) . ?
O2 C14 1.289(5) . ?
O3 N3 1.393(5) . ?
O3 N4 1.405(5) . ?
O4 C20 1.369(6) . ?
O4 C38 1.387(8) . ?
O5 C28 1.365(6) . ?
O5 C44 1.429(9) . ?
N1 C1 1.308(5) . ?
N1 C31 1.390(5) . ?
N2 C8 1.302(5) . ?
N2 C32 1.387(5) . ?
N3 C31 1.294(5) . ?
N4 C32 1.304(5) . ?
N5 C37 1.330(5) . ?
N5 C33 1.336(6) . ?
C1 C2 1.413(6) . ?
C2 C3 1.412(6) . ?
C2 C7 1.446(6) . ?
C3 C4 1.384(7) . ?
C4 C5 1.420(7) . ?
C4 C15 1.432(7) . ?
C5 C6 1.356(6) . ?
C6 C7 1.407(6) . ?
C8 C9 1.425(6) . ?
C9 C10 1.418(6) . ?
C9 C14 1.439(6) . ?
C10 C11 1.369(7) . ?
C11 C12 1.415(7) . ?
C11 C23 1.428(6) . ?
C12 C13 1.366(7) . ?
C13 C14 1.406(6) . ?
C15 C16 1.184(6) . ?
C16 C17 1.431(6) . ?
C17 C18 1.380(7) . ?
C17 C22 1.419(7) . ?
C18 C19 1.375(7) . ?
C19 C20 1.383(8) . ?
C20 C21 1.382(8) . ?
C21 C22 1.348(7) . ?
C23 C24 1.195(7) . ?
C24 C25 1.441(7) . ?
C25 C26 1.376(7) . ?
C25 C30 1.386(8) . ?
C26 C27 1.376(7) . ?
C27 C28 1.368(8) . ?
C28 C29 1.378(8) . ?
C29 C30 1.386(8) . ?
C31 C32 1.418(6) . ?
C33 C34 1.397(7) . ?
C34 C35 1.373(8) . ?
C35 C36 1.335(8) . ?
C36 C37 1.366(6) . ?
C38 C39 1.500(10) . ?
C39 C40 1.559(14) . ?
C40 C41 1.366(15) . ?
C41 C42 1.523(14) . ?
C42 C43 1.431(13) . ?
C44 C45 1.462(9) . ?
C45 C46 1.473(12) . ?
C46 C47 1.551(10) . ?
C47 C48 1.448(13) . ?
C48 C49 1.486(12) . ?

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
O1 Zn1 O2 96.71(12) . . ?
O1 Zn1 N5 99.69(13) . . ?
O2 Zn1 N5 101.79(14) . . ?
O1 Zn1 N2 158.98(13) . . ?
O2 Zn1 N2 85.42(13) . . ?
N5 Zn1 N2 100.32(13) . . ?
O1 Zn1 N1 86.49(12) . . ?
O2 Zn1 N1 145.62(14) . . ?
N5 Zn1 N1 111.42(13) . . ?
N2 Zn1 N1 80.29(13) . . ?
C7 O1 Zn1 131.2(3) . . ?
C14 O2 Zn1 128.4(3) . . ?
N3 O3 N4 112.1(3) . . ?
C20 O4 C38 120.5(5) . . ?
C28 O5 C44 117.5(6) . . ?
C1 N1 C31 122.4(3) . . ?
C1 N1 Zn1 126.9(3) . . ?
C31 N1 Zn1 110.7(2) . . ?
C8 N2 C32 122.2(4) . . ?
C8 N2 Zn1 126.4(3) . . ?
C32 N2 Zn1 111.4(3) . . ?
C31 N3 O3 104.2(3) . . ?
C32 N4 O3 103.0(3) . . ?
C37 N5 C33 117.5(4) . . ?
C37 N5 Zn1 119.5(3) . . ?
C33 N5 Zn1 123.0(3) . . ?
N1 C1 C2 124.9(4) . . ?
C3 C2 C1 117.9(4) . . ?
C3 C2 C7 118.5(4) . . ?
C1 C2 C7 123.6(4) . . ?
C4 C3 C2 122.9(4) . . ?
C3 C4 C5 117.0(4) . . ?
C3 C4 C15 124.3(5) . . ?
C5 C4 C15 118.7(4) . . ?
C6 C5 C4 121.9(5) . . ?
C5 C6 C7 122.2(4) . . ?
O1 C7 C6 118.6(4) . . ?
O1 C7 C2 124.0(4) . . ?
C6 C7 C2 117.4(4) . . ?
N2 C8 C9 123.4(4) . . ?
C10 C9 C8 117.5(4) . . ?
C10 C9 C14 119.4(4) . . ?
C8 C9 C14 122.9(4) . . ?
C11 C10 C9 122.3(5) . . ?
C10 C11 C12 117.7(4) . . ?
C10 C11 C23 121.8(5) . . ?
C12 C11 C23 120.5(4) . . ?
C13 C12 C11 121.4(4) . . ?
C12 C13 C14 122.4(5) . . ?
O2 C14 C13 119.0(4) . . ?
O2 C14 C9 124.3(4) . . ?
C13 C14 C9 116.7(4) . . ?
C16 C15 C4 172.8(6) . . ?
C15 C16 C17 178.5(5) . . ?
C18 C17 C22 116.5(4) . . ?
C18 C17 C16 123.2(5) . . ?
C22 C17 C16 120.3(5) . . ?
C19 C18 C17 122.4(5) . . ?
C18 C19 C20 119.6(5) . . ?
O4 C20 C21 116.0(5) . . ?
O4 C20 C19 124.9(5) . . ?
C21 C20 C19 119.2(5) . . ?
C22 C21 C20 121.1(5) . . ?
C21 C22 C17 121.3(5) . . ?
C24 C23 C11 178.8(6) . . ?
C23 C24 C25 179.7(6) . . ?
C26 C25 C30 117.7(5) . . ?
C26 C25 C24 121.4(5) . . ?
C30 C25 C24 120.9(5) . . ?
C27 C26 C25 121.6(6) . . ?
C28 C27 C26 120.4(6) . . ?
O5 C28 C27 124.5(6) . . ?
O5 C28 C29 116.3(6) . . ?
C27 C28 C29 119.1(5) . . ?
C28 C29 C30 120.3(6) . . ?
C29 C30 C25 120.8(6) . . ?
N3 C31 N1 131.2(4) . . ?
N3 C31 C32 110.0(4) . . ?
N1 C31 C32 118.8(3) . . ?
N4 C32 N2 131.1(4) . . ?
N4 C32 C31 110.7(4) . . ?
N2 C32 C31 118.2(4) . . ?
N5 C33 C34 122.0(4) . . ?
C35 C34 C33 118.0(5) . . ?
C36 C35 C34 119.9(5) . . ?
C35 C36 C37 119.3(5) . . ?
N5 C37 C36 123.3(4) . . ?
O4 C38 C39 108.0(7) . . ?
C38 C39 C40 131.0(11) . . ?
C41 C40 C39 107.7(13) . . ?
C40 C41 C42 92.1(12) . . ?
C43 C42 C41 107.8(11) . . ?
O5 C44 C45 115.6(8) . . ?
C44 C45 C46 113.1(9) . . ?
C45 C46 C47 111.3(9) . . ?
C48 C47 C46 109.8(9) . . ?
C47 C48 C49 111.5(10) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.163