# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2005

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Prof Harry Laurence Anderson'
_publ_contact_author_address     
;
Department of Chemistry
University of Oxford
Mansfield Road
Oxford
OX1 3TA
UNITED KINGDOM
;

_publ_contact_author_email       HARRY.ANDERSON@CHEM.OX.AC.UK

_publ_section_title              
;
Synthesis and crystal structure of a push-pull
quinoidal porphyrin: a nanoporous framework assembled from cyclic trimer
aggregates
;
loop_
_publ_author_name
'H. L. Anderson'
'W. Clegg'
'Paul Fleitz'
'Kiet A. Nguyen'
'Ruth Pachter'
'Joy E. Rogers'
;
M.J.Smith
;

# structure ZnMartX2
data_oxdp27
_database_code_depnum_ccdc_archive 'CCDC 264994'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H54 N6 S2 Zn, 6.5 C H4 O'
_chemical_formula_sum            'C64.5 H80 N6 O6.5 S2 Zn'
_chemical_formula_weight         1172.8

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                   20.792(3)
_cell_length_b                   24.707(3)
_cell_length_c                   25.188(3)
_cell_angle_alpha                63.913(2)
_cell_angle_beta                 84.532(2)
_cell_angle_gamma                81.473(2)
_cell_volume                     11486(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    19169
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      25.82

_exptl_crystal_description       block
_exptl_crystal_colour            'dark green'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.017
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3738
_exptl_absorpt_coefficient_mu    0.42
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.6932
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'thin-slice \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        15
_diffrn_reflns_number            64759
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_sigmaI/netI    0.1088
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         22.65
_reflns_number_total             32471
_reflns_number_gt                18810
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'

_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.

Apart from the identified methanol molecules (some with partial occupancy),
there are other solvent-accessible voids in the structure, in which electron
density could not be modelled with discrete atoms. These were treated with
the SQUEEZE procedure of PLATON (A. L. Spek, J. Appl. Cryst. 2003, 36, 7-13).
The contents of the voids remain unidentified and are not, therefore, included
in the chemical formula.

One methyl group (C59C/C60C) was resolved as disordered, with refined
occupancies 0.526:0.474(14); no other atoms of the main molecules could be
resolved into disorder components.

Of the uncoordinated methanol molecules, two (containing O13S and O14S) have
methyl groups apparently disordered over two positions each; equal occupancy
was assumed. The methanol molecule O1S was refined to an occupancy of
0.526(14), because this molecule has an impossibly close contact to the minor
component of the methyl group C60C. An atom O18S was located and refined, but
no C atom could be found associated with it; if this is a methanol molecule,
it is highly disordered. Disorder could not be resolved for other methanol
molecules, though some displacement parameters are large and highly
anisotropic. The assumed chemical formula includes a rounded contribution
of uncoordinated methanol molecules (5.5 per Zn-porphyrin complex), close to
the amount equivalent to the refined atoms. H atoms were not included for
the uncoordinated methanol molecules.
;

_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^)+(0.1328P)^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     SHELXL
_refine_ls_extinction_coef       0.0013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         32471
_refine_ls_number_parameters     2208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1308
_refine_ls_R_factor_gt           0.0807
_refine_ls_wR_factor_ref         0.2381
_refine_ls_wR_factor_gt          0.2171
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.302
_refine_ls_shift/su_mean         0.004

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1A Zn 0.83745(3) 0.30214(3) 0.12548(3) 0.0383(2) Uani 1 1 d . . .
N1A N 0.7522(2) 0.2953(2) 0.1764(2) 0.0396(12) Uani 1 1 d . . .
N2A N 0.7821(2) 0.3324(2) 0.0524(2) 0.0416(12) Uani 1 1 d . . .
N3A N 0.9139(2) 0.3400(2) 0.0704(2) 0.0384(12) Uani 1 1 d . . .
N4A N 0.8815(2) 0.3057(2) 0.1934(2) 0.0387(12) Uani 1 1 d . . .
N5A N 0.8214(3) 0.3008(4) -0.1264(3) 0.091(2) Uani 1 1 d . . .
N6A N 1.0146(3) 0.3003(3) -0.0945(3) 0.082(2) Uani 1 1 d . . .
C1A C 0.8059(3) 0.2486(3) 0.2716(2) 0.0369(14) Uani 1 1 d . . .
C2A C 0.7491(3) 0.2703(3) 0.2348(3) 0.0400(15) Uani 1 1 d . . .
C3A C 0.6821(3) 0.2694(3) 0.2568(3) 0.0438(15) Uani 1 1 d . . .
H3A H 0.6670 0.2544 0.2969 0.053 Uiso 1 1 calc R . .
C4A C 0.6452(3) 0.2946(3) 0.2080(3) 0.0476(16) Uani 1 1 d . . .
H4A H 0.5990 0.3004 0.2076 0.057 Uiso 1 1 calc R . .
C5A C 0.6889(3) 0.3108(3) 0.1571(3) 0.0413(15) Uani 1 1 d . . .
C6A C 0.6710(3) 0.3349(3) 0.0983(3) 0.0467(16) Uani 1 1 d . . .
C7A C 0.7151(3) 0.3451(3) 0.0489(3) 0.0432(15) Uani 1 1 d . . .
C8A C 0.6971(3) 0.3687(3) -0.0108(3) 0.0489(16) Uani 1 1 d . . .
H8A H 0.6542 0.3820 -0.0250 0.059 Uiso 1 1 calc R . .
C9A C 0.7528(3) 0.3688(3) -0.0439(3) 0.0541(18) Uani 1 1 d . . .
H9A H 0.7562 0.3814 -0.0854 0.065 Uiso 1 1 calc R . .
C10A C 0.8056(3) 0.3458(3) -0.0035(3) 0.0456(16) Uani 1 1 d . . .
C11A C 0.8743(3) 0.3384(3) -0.0188(3) 0.0462(16) Uani 1 1 d . . .
C12A C 0.9216(3) 0.3511(3) 0.0123(3) 0.0435(15) Uani 1 1 d . . .
C13A C 0.9801(3) 0.3784(3) -0.0128(3) 0.0508(17) Uani 1 1 d . . .
H13A H 0.9959 0.3909 -0.0526 0.061 Uiso 1 1 calc R . .
C14A C 1.0082(3) 0.3827(3) 0.0310(3) 0.0478(16) Uani 1 1 d . . .
H14A H 1.0478 0.3991 0.0277 0.057 Uiso 1 1 calc R . .
C15A C 0.9677(3) 0.3580(3) 0.0838(2) 0.0367(14) Uani 1 1 d . . .
C16A C 0.9801(2) 0.3524(3) 0.1393(3) 0.0361(14) Uani 1 1 d . . .
C17A C 0.9406(3) 0.3283(2) 0.1908(2) 0.0339(13) Uani 1 1 d . . .
C18A C 0.9546(3) 0.3187(3) 0.2491(3) 0.0400(14) Uani 1 1 d . . .
H18A H 0.9908 0.3310 0.2595 0.048 Uiso 1 1 calc R . .
C19A C 0.9072(3) 0.2890(3) 0.2867(3) 0.0391(14) Uani 1 1 d . . .
H19A H 0.9037 0.2763 0.3282 0.047 Uiso 1 1 calc R . .
C20A C 0.8633(3) 0.2805(3) 0.2507(3) 0.0371(14) Uani 1 1 d . . .
C21A C 0.8086(3) 0.1950(3) 0.3225(3) 0.0413(15) Uani 1 1 d . . .
C22A C 0.7896(3) 0.0858(3) 0.4004(3) 0.0439(15) Uani 1 1 d . . .
C23A C 0.8520(3) 0.0922(3) 0.4100(3) 0.0426(15) Uani 1 1 d . . .
C24A C 0.8910(3) 0.0439(3) 0.4509(3) 0.0473(16) Uani 1 1 d . . .
H24A H 0.9337 0.0486 0.4574 0.057 Uiso 1 1 calc R . .
C25A C 0.8669(3) -0.0102(3) 0.4814(3) 0.0520(17) Uani 1 1 d . . .
H25A H 0.8932 -0.0434 0.5094 0.062 Uiso 1 1 calc R . .
C26A C 0.8046(3) -0.0180(3) 0.4726(3) 0.0536(18) Uani 1 1 d . . .
H26A H 0.7889 -0.0563 0.4944 0.064 Uiso 1 1 calc R . .
C27A C 0.7652(3) 0.0299(3) 0.4322(3) 0.0541(18) Uani 1 1 d . . .
H27A H 0.7225 0.0249 0.4261 0.065 Uiso 1 1 calc R . .
C28A C 0.8939(3) 0.3227(3) -0.0644(3) 0.0522(17) Uani 1 1 d . . .
C29A C 0.8522(3) 0.3106(4) -0.0972(3) 0.064(2) Uani 1 1 d . . .
C30A C 0.9620(4) 0.3104(4) -0.0801(3) 0.0613(19) Uani 1 1 d . . .
C31A C 0.6002(3) 0.3508(3) 0.0879(3) 0.0490(17) Uani 1 1 d . . .
C32A C 0.5656(3) 0.3954(3) 0.1020(3) 0.0487(16) Uani 1 1 d . . .
H32A H 0.5881 0.4175 0.1156 0.058 Uiso 1 1 calc R . .
C33A C 0.4983(3) 0.4086(4) 0.0966(4) 0.068(2) Uani 1 1 d . . .
C34A C 0.4676(4) 0.3792(5) 0.0738(5) 0.103(3) Uani 1 1 d . . .
H34A H 0.4219 0.3885 0.0694 0.124 Uiso 1 1 calc R . .
C35A C 0.5015(4) 0.3352(6) 0.0565(5) 0.114(4) Uani 1 1 d . . .
C36A C 0.5684(3) 0.3221(4) 0.0640(4) 0.079(3) Uani 1 1 d . . .
H36A H 0.5924 0.2929 0.0525 0.095 Uiso 1 1 calc R . .
C37A C 0.4598(3) 0.4535(4) 0.1180(4) 0.078(3) Uani 1 1 d . . .
C38A C 0.4959(5) 0.5059(7) 0.1036(9) 0.214(10) Uani 1 1 d . . .
H38A H 0.5014 0.5279 0.0605 0.320 Uiso 1 1 calc R . .
H38B H 0.5387 0.4913 0.1213 0.320 Uiso 1 1 calc R . .
H38C H 0.4714 0.5330 0.1193 0.320 Uiso 1 1 calc R . .
C39A C 0.4506(9) 0.4212(8) 0.1829(6) 0.244(12) Uani 1 1 d . . .
H39A H 0.4261 0.3868 0.1927 0.366 Uiso 1 1 calc R . .
H39B H 0.4265 0.4491 0.1979 0.366 Uiso 1 1 calc R . .
H39C H 0.4932 0.4063 0.2011 0.366 Uiso 1 1 calc R . .
C40A C 0.3931(4) 0.4768(4) 0.0927(4) 0.091(3) Uani 1 1 d . . .
H40A H 0.3973 0.4980 0.0495 0.136 Uiso 1 1 calc R . .
H40B H 0.3709 0.5050 0.1082 0.136 Uiso 1 1 calc R . .
H40C H 0.3678 0.4427 0.1039 0.136 Uiso 1 1 calc R . .
C41A C 0.4652(5) 0.3023(10) 0.0311(10) 0.199(10) Uani 1 1 d . . .
C42A C 0.4430(9) 0.2453(8) 0.0854(12) 0.263(13) Uani 1 1 d . . .
H42A H 0.4194 0.2226 0.0716 0.394 Uiso 1 1 calc R . .
H42B H 0.4144 0.2583 0.1120 0.394 Uiso 1 1 calc R . .
H42C H 0.4812 0.2192 0.1067 0.394 Uiso 1 1 calc R . .
C43A C 0.4037(5) 0.3439(7) -0.0015(6) 0.171(7) Uani 1 1 d . . .
H43A H 0.3816 0.3228 -0.0182 0.257 Uiso 1 1 calc R . .
H43B H 0.4168 0.3815 -0.0335 0.257 Uiso 1 1 calc R . .
H43C H 0.3740 0.3537 0.0265 0.257 Uiso 1 1 calc R . .
C44A C 0.5094(6) 0.2950(13) -0.0205(12) 0.38(2) Uani 1 1 d . . .
H44A H 0.4869 0.2750 -0.0380 0.568 Uiso 1 1 calc R . .
H44B H 0.5507 0.2704 -0.0046 0.568 Uiso 1 1 calc R . .
H44C H 0.5182 0.3351 -0.0509 0.568 Uiso 1 1 calc R . .
C45A C 1.0424(3) 0.3713(3) 0.1481(2) 0.0356(14) Uani 1 1 d . . .
C46A C 1.1007(3) 0.3398(3) 0.1417(2) 0.0402(15) Uani 1 1 d . . .
H46A H 1.1009 0.3097 0.1279 0.048 Uiso 1 1 calc R . .
C47A C 1.1591(3) 0.3510(3) 0.1549(3) 0.0456(16) Uani 1 1 d . . .
C48A C 1.1564(3) 0.3964(3) 0.1738(3) 0.0435(16) Uani 1 1 d . . .
H48A H 1.1958 0.4048 0.1834 0.052 Uiso 1 1 calc R . .
C49A C 1.0982(3) 0.4304(3) 0.1794(2) 0.0430(16) Uani 1 1 d . . .
C50A C 1.0413(3) 0.4168(3) 0.1655(2) 0.0386(14) Uani 1 1 d . . .
H50A H 1.0010 0.4395 0.1680 0.046 Uiso 1 1 calc R . .
C51A C 1.2234(3) 0.3145(3) 0.1469(3) 0.0557(18) Uani 1 1 d . . .
C52A C 1.2214(4) 0.2470(4) 0.1866(4) 0.079(2) Uani 1 1 d . . .
H52A H 1.2168 0.2402 0.2281 0.119 Uiso 1 1 calc R . .
H52B H 1.2618 0.2240 0.1806 0.119 Uiso 1 1 calc R . .
H52C H 1.1843 0.2334 0.1766 0.119 Uiso 1 1 calc R . .
C53A C 1.2315(4) 0.3248(4) 0.0818(3) 0.079(2) Uani 1 1 d . . .
H53A H 1.2328 0.3681 0.0562 0.119 Uiso 1 1 calc R . .
H53B H 1.1947 0.3109 0.0716 0.119 Uiso 1 1 calc R . .
H53C H 1.2722 0.3018 0.0763 0.119 Uiso 1 1 calc R . .
C54A C 1.2825(3) 0.3350(5) 0.1620(5) 0.101(3) Uani 1 1 d . . .
H54A H 1.2839 0.3784 0.1369 0.152 Uiso 1 1 calc R . .
H54B H 1.3224 0.3120 0.1553 0.152 Uiso 1 1 calc R . .
H54C H 1.2789 0.3278 0.2037 0.152 Uiso 1 1 calc R . .
C55A C 1.0976(3) 0.4782(3) 0.2017(3) 0.0489(17) Uani 1 1 d . . .
C56A C 1.1495(4) 0.5209(3) 0.1685(3) 0.065(2) Uani 1 1 d . . .
H56A H 1.1924 0.4971 0.1728 0.098 Uiso 1 1 calc R . .
H56B H 1.1496 0.5501 0.1851 0.098 Uiso 1 1 calc R . .
H56C H 1.1396 0.5428 0.1265 0.098 Uiso 1 1 calc R . .
C57A C 1.1104(4) 0.4453(4) 0.2682(3) 0.077(2) Uani 1 1 d . . .
H57A H 1.1522 0.4195 0.2745 0.116 Uiso 1 1 calc R . .
H57B H 1.0755 0.4202 0.2889 0.116 Uiso 1 1 calc R . .
H57C H 1.1118 0.4753 0.2836 0.116 Uiso 1 1 calc R . .
C58A C 1.0318(4) 0.5188(3) 0.1932(3) 0.067(2) Uani 1 1 d . . .
H58A H 1.0340 0.5487 0.2085 0.100 Uiso 1 1 calc R . .
H58B H 0.9972 0.4936 0.2148 0.100 Uiso 1 1 calc R . .
H58C H 1.0225 0.5399 0.1511 0.100 Uiso 1 1 calc R . .
C59A C 0.8243(7) 0.1672(6) 0.1689(6) 0.171(6) Uani 1 1 d . . .
H59A H 0.8479 0.1283 0.1729 0.256 Uiso 1 1 calc R . .
H59B H 0.7866 0.1774 0.1443 0.256 Uiso 1 1 calc R . .
H59C H 0.8096 0.1642 0.2081 0.256 Uiso 1 1 calc R . .
S1A S 0.74609(7) 0.14800(7) 0.34628(7) 0.0473(4) Uani 1 1 d . . .
S2A S 0.87703(7) 0.16362(7) 0.36624(7) 0.0463(4) Uani 1 1 d . . .
O1A O 0.8660(2) 0.21310(19) 0.1422(2) 0.0516(11) Uani 1 1 d . . .
H1A H 0.9093 0.2022 0.1314 0.062 Uiso 1 1 calc R . .
Zn1B Zn 0.77494(3) 0.15322(3) 0.52455(3) 0.0369(2) Uani 1 1 d . . .
N1B N 0.7056(2) 0.2099(2) 0.4642(2) 0.0332(11) Uani 1 1 d . . .
N2B N 0.7235(2) 0.0816(2) 0.5427(2) 0.0371(12) Uani 1 1 d . . .
N3B N 0.8557(2) 0.0917(2) 0.5576(2) 0.0394(12) Uani 1 1 d . . .
N4B N 0.8365(2) 0.2179(2) 0.4795(2) 0.0352(11) Uani 1 1 d . . .
N5B N 0.6927(3) -0.0936(3) 0.7330(3) 0.082(2) Uani 1 1 d . . .
N6B N 0.8794(3) -0.0682(3) 0.7550(3) 0.087(2) Uani 1 1 d . . .
C1B C 0.7503(3) 0.3036(3) 0.4442(3) 0.0373(14) Uani 1 1 d . . .
C2B C 0.7022(3) 0.2692(3) 0.4370(2) 0.0347(13) Uani 1 1 d . . .
C3B C 0.6451(3) 0.2958(3) 0.4013(3) 0.0406(15) Uani 1 1 d . . .
H3B H 0.6326 0.3376 0.3769 0.049 Uiso 1 1 calc R . .
C4B C 0.6134(3) 0.2482(3) 0.4101(3) 0.0411(15) Uani 1 1 d . . .
H4B H 0.5738 0.2506 0.3928 0.049 Uiso 1 1 calc R . .
C5B C 0.6500(2) 0.1933(3) 0.4503(2) 0.0336(13) Uani 1 1 d . . .
C6B C 0.6323(3) 0.1359(3) 0.4753(3) 0.0395(14) Uani 1 1 d . . .
C7B C 0.6662(3) 0.0826(3) 0.5186(3) 0.0356(14) Uani 1 1 d . . .
C8B C 0.6463(3) 0.0232(3) 0.5452(3) 0.0428(15) Uani 1 1 d . . .
H8B H 0.6091 0.0112 0.5360 0.051 Uiso 1 1 calc R . .
C9B C 0.6909(3) -0.0129(3) 0.5860(3) 0.0463(16) Uani 1 1 d . . .
H9B H 0.6907 -0.0549 0.6112 0.056 Uiso 1 1 calc R . .
C10B C 0.7378(2) 0.0244(3) 0.5839(3) 0.0376(14) Uani 1 1 d . . .
C11B C 0.7946(3) 0.0056(3) 0.6208(3) 0.0432(15) Uani 1 1 d . . .
C12B C 0.8548(3) 0.0325(3) 0.5980(3) 0.0397(15) Uani 1 1 d . . .
C13B C 0.9194(3) 0.0028(3) 0.6107(3) 0.0446(16) Uani 1 1 d . . .
H13B H 0.9317 -0.0384 0.6370 0.054 Uiso 1 1 calc R . .
C14B C 0.9599(3) 0.0448(3) 0.5777(3) 0.0445(16) Uani 1 1 d . . .
H14B H 1.0061 0.0383 0.5763 0.053 Uiso 1 1 calc R . .
C15B C 0.9206(3) 0.1004(3) 0.5456(3) 0.0364(14) Uani 1 1 d . . .
C16B C 0.9427(3) 0.1555(3) 0.5081(3) 0.0394(14) Uani 1 1 d . . .
C17B C 0.9054(2) 0.2100(3) 0.4773(2) 0.0349(14) Uani 1 1 d . . .
C18B C 0.9277(3) 0.2686(3) 0.4424(3) 0.0412(15) Uani 1 1 d . . .
H18B H 0.9716 0.2767 0.4333 0.049 Uiso 1 1 calc R . .
C19B C 0.8741(3) 0.3100(3) 0.4251(3) 0.0419(15) Uani 1 1 d . . .
H19B H 0.8734 0.3525 0.4014 0.050 Uiso 1 1 calc R . .
C20B C 0.8184(3) 0.2773(3) 0.4495(2) 0.0357(14) Uani 1 1 d . . .
C21B C 0.7315(3) 0.3562(3) 0.4496(3) 0.0410(15) Uani 1 1 d . . .
C22B C 0.6658(3) 0.4407(3) 0.4760(3) 0.0510(17) Uani 1 1 d . . .
C23B C 0.7312(3) 0.4426(3) 0.4827(3) 0.0495(16) Uani 1 1 d . . .
C24B C 0.7455(4) 0.4817(3) 0.5043(3) 0.068(2) Uani 1 1 d . . .
H24B H 0.7896 0.4839 0.5090 0.082 Uiso 1 1 calc R . .
C25B C 0.6980(4) 0.5171(4) 0.5189(4) 0.073(2) Uani 1 1 d . . .
H25B H 0.7093 0.5431 0.5344 0.088 Uiso 1 1 calc R . .
C26B C 0.6339(4) 0.5160(3) 0.5114(3) 0.070(2) Uani 1 1 d . . .
H26B H 0.6012 0.5417 0.5211 0.085 Uiso 1 1 calc R . .
C27B C 0.6163(4) 0.4773(3) 0.4898(3) 0.064(2) Uani 1 1 d . . .
H27B H 0.5720 0.4760 0.4846 0.077 Uiso 1 1 calc R . .
C28B C 0.7909(3) -0.0385(3) 0.6791(3) 0.0533(18) Uani 1 1 d . . .
C29B C 0.7338(4) -0.0683(3) 0.7079(3) 0.0587(19) Uani 1 1 d . . .
C30B C 0.8432(3) -0.0542(3) 0.7198(3) 0.0594(19) Uani 1 1 d . . .
C31B C 0.5674(3) 0.1294(3) 0.4582(3) 0.0360(14) Uani 1 1 d . . .
C32B C 0.5537(3) 0.1442(3) 0.4007(3) 0.0438(15) Uani 1 1 d . . .
H32B H 0.5873 0.1556 0.3710 0.053 Uiso 1 1 calc R . .
C33B C 0.4917(3) 0.1430(3) 0.3849(3) 0.0481(16) Uani 1 1 d . . .
C34B C 0.4440(3) 0.1256(3) 0.4296(3) 0.0455(16) Uani 1 1 d . . .
H34B H 0.4017 0.1237 0.4197 0.055 Uiso 1 1 calc R . .
C35B C 0.4552(3) 0.1109(2) 0.4879(3) 0.0372(14) Uani 1 1 d . . .
C36B C 0.5179(3) 0.1124(3) 0.5020(3) 0.0391(14) Uani 1 1 d . . .
H36B H 0.5272 0.1018 0.5418 0.047 Uiso 1 1 calc R . .
C37B C 0.4770(4) 0.1627(3) 0.3200(3) 0.0600(19) Uani 1 1 d . . .
C38B C 0.4942(7) 0.2225(5) 0.2821(4) 0.152(6) Uani 1 1 d . . .
H38D H 0.4723 0.2513 0.2970 0.227 Uiso 1 1 calc R . .
H38E H 0.4806 0.2347 0.2419 0.227 Uiso 1 1 calc R . .
H38F H 0.5414 0.2222 0.2818 0.227 Uiso 1 1 calc R . .
C39B C 0.5045(15) 0.1214(9) 0.3013(7) 0.44(3) Uani 1 1 d . . .
H39D H 0.4924 0.0813 0.3287 0.662 Uiso 1 1 calc R . .
H39E H 0.5520 0.1203 0.2996 0.662 Uiso 1 1 calc R . .
H39F H 0.4895 0.1322 0.2617 0.662 Uiso 1 1 calc R . .
C40B C 0.4084(8) 0.1670(13) 0.3102(5) 0.37(2) Uani 1 1 d . . .
H40D H 0.3835 0.1950 0.3247 0.552 Uiso 1 1 calc R . .
H40E H 0.3936 0.1267 0.3316 0.552 Uiso 1 1 calc R . .
H40F H 0.4019 0.1821 0.2678 0.552 Uiso 1 1 calc R . .
C41B C 0.4027(3) 0.0915(3) 0.5381(3) 0.0474(16) Uani 1 1 d . . .
C42B C 0.3359(3) 0.0974(3) 0.5147(3) 0.061(2) Uani 1 1 d . . .
H42D H 0.3228 0.1399 0.4878 0.092 Uiso 1 1 calc R . .
H42E H 0.3041 0.0839 0.5478 0.092 Uiso 1 1 calc R . .
H42F H 0.3377 0.0722 0.4934 0.092 Uiso 1 1 calc R . .
C43B C 0.4201(3) 0.0249(3) 0.5805(3) 0.067(2) Uani 1 1 d . . .
H43D H 0.4228 0.0000 0.5589 0.100 Uiso 1 1 calc R . .
H43E H 0.3865 0.0123 0.6122 0.100 Uiso 1 1 calc R . .
H43F H 0.4622 0.0198 0.5977 0.100 Uiso 1 1 calc R . .
C44B C 0.3984(3) 0.1313(3) 0.5714(3) 0.0594(19) Uani 1 1 d . . .
H44D H 0.3872 0.1739 0.5438 0.089 Uiso 1 1 calc R . .
H44E H 0.4405 0.1264 0.5885 0.089 Uiso 1 1 calc R . .
H44F H 0.3648 0.1189 0.6030 0.089 Uiso 1 1 calc R . .
C45B C 1.0139(3) 0.1600(3) 0.5008(3) 0.0405(15) Uani 1 1 d . . .
C46B C 1.0475(3) 0.1607(3) 0.5456(3) 0.0457(16) Uani 1 1 d . . .
H46B H 1.0266 0.1510 0.5833 0.055 Uiso 1 1 calc R . .
C47B C 1.1119(3) 0.1755(3) 0.5363(3) 0.0476(17) Uani 1 1 d . . .
C48B C 1.1406(3) 0.1872(3) 0.4810(3) 0.0497(17) Uani 1 1 d . . .
H48B H 1.1841 0.1969 0.4742 0.060 Uiso 1 1 calc R . .
C49B C 1.1107(3) 0.1857(3) 0.4351(3) 0.0461(16) Uani 1 1 d . . .
C50B C 1.0456(3) 0.1719(3) 0.4455(3) 0.0413(15) Uani 1 1 d . . .
H50B H 1.0232 0.1708 0.4150 0.050 Uiso 1 1 calc R . .
C51B C 1.1465(3) 0.1794(3) 0.5847(3) 0.0571(19) Uani 1 1 d . . .
C52B C 1.1050(5) 0.2139(6) 0.6123(5) 0.128(4) Uani 1 1 d . . .
H52D H 1.1289 0.2156 0.6431 0.192 Uiso 1 1 calc R . .
H52E H 1.0659 0.1939 0.6300 0.192 Uiso 1 1 calc R . .
H52F H 1.0924 0.2552 0.5823 0.192 Uiso 1 1 calc R . .
C53B C 1.1719(6) 0.1184(4) 0.6266(4) 0.121(4) Uani 1 1 d . . .
H53D H 1.2005 0.0987 0.6054 0.181 Uiso 1 1 calc R . .
H53E H 1.1357 0.0947 0.6460 0.181 Uiso 1 1 calc R . .
H53F H 1.1966 0.1211 0.6564 0.181 Uiso 1 1 calc R . .
C54B C 1.2059(4) 0.2167(5) 0.5574(4) 0.107(3) Uani 1 1 d . . .
H54D H 1.2366 0.1964 0.5380 0.160 Uiso 1 1 calc R . .
H54E H 1.2277 0.2193 0.5889 0.160 Uiso 1 1 calc R . .
H54F H 1.1905 0.2577 0.5283 0.160 Uiso 1 1 calc R . .
C55B C 1.1427(3) 0.2023(3) 0.3741(3) 0.0484(17) Uani 1 1 d . . .
C56B C 1.2124(4) 0.1792(7) 0.3773(4) 0.204(9) Uani 1 1 d . . .
H56D H 1.2313 0.1906 0.3372 0.306 Uiso 1 1 calc R . .
H56E H 1.2176 0.1349 0.3993 0.306 Uiso 1 1 calc R . .
H56F H 1.2348 0.1967 0.3975 0.306 Uiso 1 1 calc R . .
C57B C 1.1332(6) 0.2692(4) 0.3393(4) 0.126(4) Uani 1 1 d . . .
H57D H 1.0866 0.2836 0.3369 0.189 Uiso 1 1 calc R . .
H57E H 1.1523 0.2800 0.2993 0.189 Uiso 1 1 calc R . .
H57F H 1.1546 0.2883 0.3586 0.189 Uiso 1 1 calc R . .
C58B C 1.1117(6) 0.1761(6) 0.3387(5) 0.165(7) Uani 1 1 d . . .
H58D H 1.0650 0.1905 0.3353 0.247 Uiso 1 1 calc R . .
H58E H 1.1178 0.1317 0.3591 0.247 Uiso 1 1 calc R . .
H58F H 1.1324 0.1895 0.2991 0.247 Uiso 1 1 calc R . .
C59B C 0.7521(11) 0.1321(12) 0.6569(11) 0.302(14) Uani 1 1 d . . .
H59D H 0.7312 0.1523 0.6810 0.452 Uiso 1 1 calc R . .
H59E H 0.7989 0.1225 0.6639 0.452 Uiso 1 1 calc R . .
H59F H 0.7330 0.0945 0.6676 0.452 Uiso 1 1 calc R . .
S1B S 0.65124(8) 0.38903(8) 0.44890(8) 0.0498(4) Uani 1 1 d . . .
S2B S 0.78756(8) 0.39425(8) 0.46512(8) 0.0525(4) Uani 1 1 d . . .
O1B O 0.7419(2) 0.1722(2) 0.5944(2) 0.0532(12) Uani 1 1 d . . .
H1B H 0.7177 0.2107 0.5853 0.064 Uiso 1 1 calc R . .
Zn1C Zn 0.69387(3) 0.55276(3) 0.30694(3) 0.0383(2) Uani 1 1 d . A .
N1C N 0.6511(2) 0.4909(2) 0.2909(2) 0.0370(12) Uani 1 1 d . . .
N2C N 0.6055(2) 0.5739(2) 0.3424(2) 0.0416(12) Uani 1 1 d . . .
N3C N 0.7377(2) 0.5898(2) 0.3500(2) 0.0393(12) Uani 1 1 d . . .
N4C N 0.7823(2) 0.5041(2) 0.3026(2) 0.0349(11) Uani 1 1 d . . .
N5C N 0.5053(3) 0.7718(3) 0.3172(4) 0.089(2) Uani 1 1 d . . .
N6C N 0.6933(4) 0.7984(3) 0.3326(4) 0.099(3) Uani 1 1 d . . .
C1C C 0.7469(3) 0.4618(2) 0.2397(3) 0.0362(14) Uani 1 1 d . . .
C2C C 0.6788(3) 0.4595(3) 0.2612(3) 0.0361(14) Uani 1 1 d . . .
C3C C 0.6344(3) 0.4233(3) 0.2549(3) 0.0382(14) Uani 1 1 d . . .
H3C H 0.6429 0.3970 0.2360 0.046 Uiso 1 1 calc R . .
C4C C 0.5771(3) 0.4351(3) 0.2821(3) 0.0394(15) Uani 1 1 d . . .
H4C H 0.5379 0.4184 0.2850 0.047 Uiso 1 1 calc R . .
C5C C 0.5867(3) 0.4769(2) 0.3053(2) 0.0345(13) Uani 1 1 d . . .
C6C C 0.5410(3) 0.5025(3) 0.3334(3) 0.0409(15) Uani 1 1 d . . .
C7C C 0.5484(3) 0.5481(3) 0.3513(3) 0.0391(14) Uani 1 1 d . . .
C8C C 0.5018(3) 0.5745(3) 0.3790(3) 0.0522(17) Uani 1 1 d . . .
H8C H 0.4591 0.5637 0.3913 0.063 Uiso 1 1 calc R . .
C9C C 0.5279(3) 0.6186(3) 0.3855(3) 0.0562(18) Uani 1 1 d . . .
H9C H 0.5069 0.6447 0.4023 0.067 Uiso 1 1 calc R . .
C10C C 0.5927(3) 0.6180(3) 0.3624(3) 0.0445(15) Uani 1 1 d . . .
C11C C 0.6397(3) 0.6573(3) 0.3584(3) 0.0445(15) Uani 1 1 d . . .
C12C C 0.7086(3) 0.6326(3) 0.3679(3) 0.0425(15) Uani 1 1 d . . .
C13C C 0.7549(3) 0.6503(3) 0.3952(3) 0.0483(16) Uani 1 1 d . . .
H13C H 0.7467 0.6795 0.4108 0.058 Uiso 1 1 calc R . .
C14C C 0.8111(3) 0.6172(3) 0.3941(3) 0.0452(16) Uani 1 1 d . . .
H14C H 0.8506 0.6179 0.4098 0.054 Uiso 1 1 calc R . .
C15C C 0.8021(3) 0.5803(3) 0.3652(3) 0.0385(14) Uani 1 1 d . . .
C16C C 0.8504(3) 0.5402(3) 0.3525(3) 0.0401(15) Uani 1 1 d . . .
C17C C 0.8421(2) 0.5048(2) 0.3247(2) 0.0335(13) Uani 1 1 d . . .
C18C C 0.8907(3) 0.4669(3) 0.3089(2) 0.0383(14) Uani 1 1 d . . .
H18C H 0.9353 0.4587 0.3186 0.046 Uiso 1 1 calc R . .
C19C C 0.8625(3) 0.4446(3) 0.2774(3) 0.0382(14) Uani 1 1 d . . .
H19C H 0.8831 0.4176 0.2615 0.046 Uiso 1 1 calc R . .
C20C C 0.7949(2) 0.4698(3) 0.2728(2) 0.0325(13) Uani 1 1 d . . .
C21C C 0.7643(3) 0.4623(2) 0.1855(2) 0.0344(13) Uani 1 1 d . . .
C22C C 0.7611(3) 0.4763(3) 0.0764(2) 0.0413(15) Uani 1 1 d . . .
C23C C 0.8251(3) 0.4793(3) 0.0849(2) 0.0400(14) Uani 1 1 d . . .
C24C C 0.8722(3) 0.4913(3) 0.0371(3) 0.0504(17) Uani 1 1 d . . .
H24C H 0.9164 0.4930 0.0423 0.060 Uiso 1 1 calc R . .
C25C C 0.8513(4) 0.5004(3) -0.0173(3) 0.0572(18) Uani 1 1 d . . .
H25C H 0.8814 0.5096 -0.0501 0.069 Uiso 1 1 calc R . .
C26C C 0.7860(4) 0.4963(3) -0.0249(3) 0.0592(19) Uani 1 1 d . . .
H26C H 0.7730 0.5019 -0.0623 0.071 Uiso 1 1 calc R . .
C27C C 0.7414(3) 0.4841(3) 0.0215(3) 0.0548(18) Uani 1 1 d . . .
H27C H 0.6977 0.4809 0.0165 0.066 Uiso 1 1 calc R . .
C28C C 0.6200(3) 0.7162(3) 0.3475(3) 0.0524(17) Uani 1 1 d . . .
C29C C 0.5546(4) 0.7450(4) 0.3320(3) 0.062(2) Uani 1 1 d . . .
C30C C 0.6624(4) 0.7601(4) 0.3400(4) 0.070(2) Uani 1 1 d . . .
C31C C 0.4742(3) 0.4811(3) 0.3434(3) 0.0420(15) Uani 1 1 d . . .
C32C C 0.4654(3) 0.4234(3) 0.3822(3) 0.0467(16) Uani 1 1 d . . .
H32C H 0.5009 0.3968 0.4045 0.056 Uiso 1 1 calc R . .
C33C C 0.4038(3) 0.4023(3) 0.3898(3) 0.0536(18) Uani 1 1 d . . .
C34C C 0.3543(3) 0.4424(3) 0.3564(3) 0.0563(19) Uani 1 1 d . . .
H34C H 0.3130 0.4287 0.3603 0.068 Uiso 1 1 calc R . .
C35C C 0.3617(3) 0.5023(3) 0.3170(3) 0.0535(18) Uani 1 1 d . . .
C36C C 0.4227(3) 0.5215(3) 0.3116(3) 0.0474(16) Uani 1 1 d . . .
H36C H 0.4291 0.5623 0.2861 0.057 Uiso 1 1 calc R . .
C37C C 0.3951(3) 0.3361(3) 0.4330(4) 0.062(2) Uani 1 1 d . . .
C38C C 0.4208(9) 0.3193(6) 0.4920(5) 0.213(9) Uani 1 1 d . . .
H38G H 0.3983 0.3466 0.5084 0.320 Uiso 1 1 calc R . .
H38H H 0.4675 0.3227 0.4879 0.320 Uiso 1 1 calc R . .
H38I H 0.4135 0.2774 0.5186 0.320 Uiso 1 1 calc R . .
C39C C 0.4285(6) 0.2958(4) 0.4064(6) 0.144(5) Uani 1 1 d . . .
H39G H 0.4105 0.3078 0.3677 0.216 Uiso 1 1 calc R . .
H39H H 0.4216 0.2537 0.4324 0.216 Uiso 1 1 calc R . .
H39I H 0.4752 0.2995 0.4016 0.216 Uiso 1 1 calc R . .
C40C C 0.3233(5) 0.3263(5) 0.4422(8) 0.193(8) Uani 1 1 d . . .
H40G H 0.3053 0.3354 0.4042 0.290 Uiso 1 1 calc R . .
H40H H 0.2994 0.3533 0.4584 0.290 Uiso 1 1 calc R . .
H40I H 0.3190 0.2840 0.4698 0.290 Uiso 1 1 calc R . .
C41C C 0.3069(3) 0.5469(4) 0.2800(4) 0.070(2) Uani 1 1 d . . .
C42C C 0.2417(3) 0.5193(4) 0.2957(5) 0.097(3) Uani 1 1 d . . .
H42G H 0.2074 0.5493 0.2713 0.146 Uiso 1 1 calc R . .
H42H H 0.2301 0.5078 0.3376 0.146 Uiso 1 1 calc R . .
H42I H 0.2462 0.4832 0.2882 0.146 Uiso 1 1 calc R . .
C43C C 0.2960(4) 0.6034(4) 0.2907(4) 0.084(3) Uani 1 1 d . . .
H43G H 0.2601 0.6312 0.2669 0.126 Uiso 1 1 calc R . .
H43H H 0.3356 0.6235 0.2796 0.126 Uiso 1 1 calc R . .
H43I H 0.2851 0.5921 0.3327 0.126 Uiso 1 1 calc R . .
C44C C 0.3252(4) 0.5656(5) 0.2136(4) 0.115(4) Uani 1 1 d . . .
H44G H 0.2899 0.5942 0.1894 0.173 Uiso 1 1 calc R . .
H44H H 0.3318 0.5295 0.2060 0.173 Uiso 1 1 calc R . .
H44I H 0.3653 0.5849 0.2033 0.173 Uiso 1 1 calc R . .
C45C C 0.9193(3) 0.5384(3) 0.3665(3) 0.0375(14) Uani 1 1 d . . .
C46C C 0.9507(3) 0.5903(3) 0.3367(3) 0.0383(14) Uani 1 1 d . . .
H46C H 0.9271 0.6271 0.3107 0.046 Uiso 1 1 calc R . .
C47C C 1.0168(3) 0.5887(3) 0.3449(3) 0.0390(14) Uani 1 1 d . . .
C48C C 1.0496(3) 0.5332(3) 0.3821(3) 0.0425(15) Uani 1 1 d . . .
H48C H 1.0950 0.5310 0.3864 0.051 Uiso 1 1 calc R . .
C49C C 1.0199(3) 0.4810(3) 0.4133(3) 0.0383(14) Uani 1 1 d . . .
C50C C 0.9530(3) 0.4847(3) 0.4053(3) 0.0394(14) Uani 1 1 d . . .
H50C H 0.9307 0.4501 0.4268 0.047 Uiso 1 1 calc R . .
C51C C 1.0509(3) 0.6457(3) 0.3110(3) 0.0514(17) Uani 1 1 d . . .
C52C C 1.0104(3) 0.7003(3) 0.3142(3) 0.063(2) Uani 1 1 d . . .
H52G H 1.0329 0.7363 0.2920 0.094 Uiso 1 1 calc R . .
H52H H 1.0040 0.6935 0.3556 0.094 Uiso 1 1 calc R . .
H52I H 0.9680 0.7064 0.2971 0.094 Uiso 1 1 calc R . .
C53C C 1.1168(3) 0.6393(4) 0.3366(4) 0.082(3) Uani 1 1 d . . .
H53G H 1.1373 0.6765 0.3137 0.123 Uiso 1 1 calc R . .
H53H H 1.1447 0.6047 0.3345 0.123 Uiso 1 1 calc R . .
H53I H 1.1105 0.6328 0.3779 0.123 Uiso 1 1 calc R . .
C54C C 1.0615(5) 0.6554(4) 0.2459(4) 0.097(3) Uani 1 1 d . . .
H54G H 1.0832 0.6918 0.2233 0.146 Uiso 1 1 calc R . .
H54H H 1.0193 0.6604 0.2289 0.146 Uiso 1 1 calc R . .
H54I H 1.0886 0.6201 0.2444 0.146 Uiso 1 1 calc R . .
C55C C 1.0557(3) 0.4200(3) 0.4547(3) 0.0411(15) Uani 1 1 d . . .
C56C C 1.0299(3) 0.4044(3) 0.5174(3) 0.0616(19) Uani 1 1 d . . .
H56G H 1.0523 0.3654 0.5444 0.092 Uiso 1 1 calc R . .
H56H H 0.9831 0.4017 0.5198 0.092 Uiso 1 1 calc R . .
H56I H 1.0377 0.4361 0.5286 0.092 Uiso 1 1 calc R . .
C57C C 1.1300(3) 0.4216(3) 0.4525(3) 0.063(2) Uani 1 1 d . . .
H57G H 1.1508 0.3819 0.4798 0.095 Uiso 1 1 calc R . .
H57H H 1.1388 0.4527 0.4642 0.095 Uiso 1 1 calc R . .
H57I H 1.1474 0.4313 0.4123 0.095 Uiso 1 1 calc R . .
C58C C 1.0452(3) 0.3700(3) 0.4377(3) 0.0601(19) Uani 1 1 d . . .
H58G H 1.0680 0.3313 0.4650 0.090 Uiso 1 1 calc R . .
H58H H 1.0621 0.3798 0.3973 0.090 Uiso 1 1 calc R . .
H58I H 0.9985 0.3665 0.4399 0.090 Uiso 1 1 calc R . .
C59C C 0.6980(12) 0.6847(11) 0.2114(10) 0.144(10) Uani 0.526(14) 1 d P A 1
H59G H 0.6966 0.7105 0.1687 0.216 Uiso 0.526(14) 1 calc PR A 1
H59H H 0.7394 0.6863 0.2261 0.216 Uiso 0.526(14) 1 calc PR A 1
H59I H 0.6619 0.6993 0.2316 0.216 Uiso 0.526(14) 1 calc PR A 1
C60C C 0.6494(13) 0.6205(12) 0.1743(11) 0.131(10) Uani 0.474(14) 1 d P A 2
H60A H 0.6531 0.6567 0.1368 0.196 Uiso 0.474(14) 1 calc PR A 2
H60B H 0.6037 0.6191 0.1881 0.196 Uiso 0.474(14) 1 calc PR A 2
H60C H 0.6652 0.5841 0.1683 0.196 Uiso 0.474(14) 1 calc PR A 2
S1C S 0.70806(7) 0.46225(8) 0.13773(7) 0.0460(4) Uani 1 1 d . . .
S2C S 0.84315(7) 0.46979(8) 0.15387(7) 0.0448(4) Uani 1 1 d . . .
O1C O 0.6924(2) 0.6231(2) 0.22289(18) 0.0546(12) Uani 1 1 d . . .
H1C H 0.6878 0.6144 0.1903 0.066 Uiso 1 1 calc R A 1
O1S O 0.5948(7) 0.6421(6) 0.1558(5) 0.102(5) Uani 0.526(14) 1 d P A 1
C1S C 0.5712(11) 0.5914(8) 0.1602(8) 0.105(8) Uani 0.526(14) 1 d P A 1
O2S O 0.6161(3) 0.1956(3) 0.6112(4) 0.133(3) Uani 1 1 d . . .
C2S C 0.5742(5) 0.2347(5) 0.5592(4) 0.104(3) Uani 1 1 d . . .
O3S O 0.5486(4) 0.1001(3) 0.6694(4) 0.140(3) Uani 1 1 d . . .
C3S C 0.5894(6) 0.0456(5) 0.6807(5) 0.119(4) Uani 1 1 d . . .
O4S O 0.9864(3) 0.1671(4) 0.1827(3) 0.121(3) Uani 1 1 d . . .
C4S C 1.0025(5) 0.1785(4) 0.2310(5) 0.093(3) Uani 1 1 d . . .
O5S O 0.8384(8) 0.2215(6) 0.6431(6) 0.257(7) Uani 1 1 d . . .
C5S C 0.8778(6) 0.2502(6) 0.5969(5) 0.127(4) Uani 1 1 d . . .
O6S O 1.0923(5) 0.1954(5) 0.1079(4) 0.189(4) Uani 1 1 d . . .
C6S C 1.0724(9) 0.2291(7) 0.0496(7) 0.183(7) Uani 1 1 d . . .
O7S O 1.1740(8) 0.3365(5) -0.1686(7) 0.299(10) Uani 1 1 d . . .
C7S C 1.1305(5) 0.3839(5) -0.1835(5) 0.127(4) Uani 1 1 d . . .
O8S O 0.6762(8) 0.3151(6) 0.6217(6) 0.236(6) Uani 1 1 d . . .
C8S C 0.6371(7) 0.2749(6) 0.6681(6) 0.146(5) Uani 1 1 d . . .
O9S O 1.2307(7) 0.3136(6) -0.0636(5) 0.226(5) Uani 1 1 d . . .
C9S C 1.2446(14) 0.3733(8) -0.0771(9) 0.279(14) Uani 1 1 d . . .
O10S O 0.9091(13) 0.0224(7) 0.2643(7) 0.404(16) Uani 1 1 d . . .
C10S C 0.9073(10) 0.0414(8) 0.3023(7) 0.187(7) Uani 1 1 d . . .
O11S O 1.1429(8) 0.2611(7) -0.2108(6) 0.263(7) Uani 1 1 d . . .
C11S C 1.1826(9) 0.2385(9) -0.2468(7) 0.209(9) Uani 1 1 d . . .
O12S O 0.4503(7) 0.0757(7) 0.7548(7) 0.245(6) Uani 1 1 d . . .
C12S C 0.4122(19) 0.0417(15) 0.7384(12) 0.41(3) Uani 1 1 d . . .
O13S O 0.4930(12) 0.7073(13) 0.1733(10) 0.278(18) Uani 0.50 1 d P B 1
O13T O 0.4211(10) 0.7036(12) 0.2373(9) 0.190(9) Uani 0.50 1 d P B 2
C13S C 0.4871(8) 0.6989(7) 0.2267(6) 0.151(5) Uani 1 1 d . . .
O14S O 0.9420(19) 0.1329(11) 0.7086(13) 0.251(15) Uani 0.50 1 d P C 1
O14T O 0.9987(15) 0.0812(15) 0.7034(9) 0.218(13) Uani 0.50 1 d P C 2
C14S C 0.9353(10) 0.0816(7) 0.7067(7) 0.165(6) Uani 1 1 d . . .
O15S O 1.3011(12) 0.2182(9) 0.0030(12) 0.373(13) Uani 1 1 d . . .
C15S C 1.357(2) 0.1980(19) -0.035(2) 0.48(3) Uani 1 1 d . . .
O16S O 0.7511(10) 0.0346(8) 0.2495(11) 0.342(11) Uani 1 1 d . . .
C16S C 0.694(2) 0.0164(18) 0.2854(14) 0.50(3) Uani 1 1 d . . .
O17S O 0.803(3) 0.220(2) 0.730(2) 0.95(7) Uani 1 1 d . . .
C17S C 0.7832(15) 0.2174(10) 0.7802(11) 0.274(12) Uani 1 1 d . . .
O18S O 1.2260(9) 0.1348(8) 0.1051(7) 0.307(8) 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
Zn1A 0.0241(4) 0.0496(4) 0.0383(4) -0.0151(3) 0.0031(3) -0.0109(3)
N1A 0.027(3) 0.045(3) 0.046(3) -0.018(3) 0.003(2) -0.012(2)
N2A 0.025(3) 0.052(3) 0.039(3) -0.011(2) 0.002(2) -0.009(2)
N3A 0.028(3) 0.047(3) 0.034(3) -0.009(2) -0.004(2) -0.012(2)
N4A 0.020(2) 0.045(3) 0.047(3) -0.016(2) 0.005(2) -0.012(2)
N5A 0.068(5) 0.151(7) 0.080(5) -0.073(5) 0.014(4) -0.029(5)
N6A 0.049(4) 0.131(6) 0.081(5) -0.059(5) 0.020(4) -0.025(4)
C1A 0.027(3) 0.050(4) 0.034(3) -0.018(3) 0.006(3) -0.010(3)
C2A 0.033(3) 0.037(3) 0.046(4) -0.015(3) 0.008(3) -0.009(3)
C3A 0.030(3) 0.051(4) 0.047(4) -0.018(3) 0.012(3) -0.016(3)
C4A 0.025(3) 0.052(4) 0.068(5) -0.027(4) 0.008(3) -0.012(3)
C5A 0.027(3) 0.046(4) 0.053(4) -0.024(3) 0.007(3) -0.006(3)
C6A 0.028(3) 0.049(4) 0.059(5) -0.019(3) 0.001(3) -0.009(3)
C7A 0.035(3) 0.049(4) 0.040(4) -0.012(3) 0.003(3) -0.014(3)
C8A 0.030(3) 0.066(4) 0.053(4) -0.025(4) -0.005(3) -0.015(3)
C9A 0.044(4) 0.062(4) 0.052(4) -0.016(4) -0.012(3) -0.013(3)
C10A 0.030(3) 0.060(4) 0.041(4) -0.013(3) -0.001(3) -0.017(3)
C11A 0.036(3) 0.060(4) 0.035(4) -0.009(3) 0.000(3) -0.020(3)
C12A 0.029(3) 0.053(4) 0.044(4) -0.013(3) -0.005(3) -0.012(3)
C13A 0.035(3) 0.081(5) 0.036(4) -0.023(4) 0.012(3) -0.021(3)
C14A 0.035(3) 0.059(4) 0.048(4) -0.019(3) 0.010(3) -0.022(3)
C15A 0.028(3) 0.047(4) 0.033(3) -0.015(3) 0.007(3) -0.013(3)
C16A 0.020(3) 0.045(3) 0.044(4) -0.019(3) 0.004(3) -0.011(3)
C17A 0.028(3) 0.038(3) 0.036(3) -0.016(3) 0.001(3) -0.005(3)
C18A 0.028(3) 0.050(4) 0.045(4) -0.023(3) 0.003(3) -0.010(3)
C19A 0.037(3) 0.044(4) 0.038(4) -0.019(3) 0.002(3) -0.009(3)
C20A 0.035(3) 0.042(3) 0.039(4) -0.021(3) 0.008(3) -0.011(3)
C21A 0.027(3) 0.053(4) 0.050(4) -0.027(3) 0.007(3) -0.013(3)
C22A 0.039(4) 0.045(4) 0.045(4) -0.018(3) 0.015(3) -0.010(3)
C23A 0.037(3) 0.048(4) 0.040(4) -0.016(3) 0.013(3) -0.014(3)
C24A 0.034(3) 0.056(4) 0.049(4) -0.019(3) 0.001(3) -0.011(3)
C25A 0.044(4) 0.053(4) 0.047(4) -0.012(3) 0.000(3) -0.002(3)
C26A 0.043(4) 0.051(4) 0.054(4) -0.011(3) 0.012(3) -0.015(3)
C27A 0.038(4) 0.053(4) 0.061(5) -0.014(4) 0.014(3) -0.019(3)
C28A 0.043(4) 0.075(5) 0.038(4) -0.022(4) 0.011(3) -0.023(3)
C29A 0.043(4) 0.113(7) 0.048(4) -0.041(5) 0.005(3) -0.030(4)
C30A 0.059(5) 0.087(6) 0.047(4) -0.035(4) 0.002(4) -0.019(4)
C31A 0.026(3) 0.071(5) 0.060(4) -0.035(4) -0.006(3) -0.012(3)
C32A 0.029(3) 0.062(4) 0.055(4) -0.024(4) -0.009(3) -0.006(3)
C33A 0.030(4) 0.111(6) 0.085(6) -0.062(5) -0.015(4) -0.004(4)
C34A 0.027(4) 0.179(10) 0.168(10) -0.134(9) -0.007(5) -0.005(5)
C35A 0.031(4) 0.204(11) 0.188(11) -0.155(10) 0.003(5) -0.025(6)
C36A 0.033(4) 0.109(7) 0.134(8) -0.087(6) 0.008(4) -0.018(4)
C37A 0.031(4) 0.113(7) 0.109(7) -0.071(6) -0.031(4) 0.028(4)
C38A 0.076(8) 0.209(15) 0.50(3) -0.29(2) 0.008(12) -0.018(9)
C39A 0.30(2) 0.30(2) 0.094(10) -0.109(12) -0.085(12) 0.216(19)
C40A 0.050(5) 0.099(7) 0.123(8) -0.049(6) -0.037(5) 0.019(4)
C41A 0.049(6) 0.37(2) 0.39(2) -0.35(2) 0.039(10) -0.058(10)
C42A 0.163(16) 0.195(18) 0.54(4) -0.24(2) -0.10(2) -0.020(13)
C43A 0.072(7) 0.36(2) 0.215(14) -0.231(16) 0.026(8) -0.092(10)
C44A 0.065(8) 0.78(5) 0.71(5) -0.71(5) 0.039(16) -0.074(17)
C45A 0.024(3) 0.047(4) 0.030(3) -0.010(3) 0.003(2) -0.012(3)
C46A 0.028(3) 0.055(4) 0.036(3) -0.017(3) 0.006(3) -0.012(3)
C47A 0.025(3) 0.061(4) 0.041(4) -0.013(3) 0.005(3) -0.011(3)
C48A 0.021(3) 0.066(4) 0.035(4) -0.010(3) 0.001(2) -0.019(3)
C49A 0.035(3) 0.058(4) 0.028(3) -0.008(3) 0.009(3) -0.020(3)
C50A 0.029(3) 0.044(4) 0.035(3) -0.009(3) 0.003(3) -0.012(3)
C51A 0.020(3) 0.076(5) 0.064(5) -0.026(4) 0.001(3) -0.001(3)
C52A 0.052(5) 0.085(6) 0.085(6) -0.031(5) 0.010(4) 0.011(4)
C53A 0.047(4) 0.112(7) 0.065(5) -0.031(5) 0.016(4) -0.002(4)
C54A 0.019(4) 0.146(9) 0.153(9) -0.081(8) -0.007(4) 0.002(4)
C55A 0.054(4) 0.065(4) 0.032(4) -0.019(3) 0.001(3) -0.028(3)
C56A 0.066(5) 0.080(5) 0.058(5) -0.029(4) 0.011(4) -0.043(4)
C57A 0.109(7) 0.087(6) 0.047(5) -0.031(4) 0.005(4) -0.045(5)
C58A 0.067(5) 0.081(5) 0.071(5) -0.047(4) 0.017(4) -0.030(4)
C59A 0.199(16) 0.112(10) 0.169(13) -0.044(9) 0.017(11) 0.008(10)
S1A 0.0272(8) 0.0508(10) 0.0543(10) -0.0131(8) 0.0059(7) -0.0125(7)
S2A 0.0371(9) 0.0514(10) 0.0463(10) -0.0144(8) -0.0010(7) -0.0159(7)
O1A 0.037(2) 0.050(3) 0.063(3) -0.020(2) 0.002(2) -0.008(2)
Zn1B 0.0221(3) 0.0433(4) 0.0432(4) -0.0159(3) 0.0000(3) -0.0068(3)
N1B 0.019(2) 0.039(3) 0.043(3) -0.018(2) 0.002(2) -0.008(2)
N2B 0.022(2) 0.039(3) 0.047(3) -0.015(2) 0.000(2) -0.006(2)
N3B 0.025(3) 0.049(3) 0.048(3) -0.024(3) 0.003(2) -0.009(2)
N4B 0.020(2) 0.047(3) 0.039(3) -0.019(2) -0.001(2) -0.007(2)
N5B 0.072(5) 0.088(5) 0.067(4) -0.011(4) 0.007(4) -0.038(4)
N6B 0.061(5) 0.110(6) 0.067(5) -0.022(4) -0.011(4) 0.008(4)
C1B 0.021(3) 0.044(4) 0.039(4) -0.010(3) -0.004(2) -0.006(3)
C2B 0.028(3) 0.040(4) 0.040(3) -0.020(3) 0.004(3) -0.007(3)
C3B 0.028(3) 0.048(4) 0.046(4) -0.020(3) -0.007(3) -0.003(3)
C4B 0.022(3) 0.059(4) 0.047(4) -0.027(3) 0.002(3) -0.009(3)
C5B 0.024(3) 0.042(3) 0.032(3) -0.014(3) 0.001(2) -0.003(3)
C6B 0.028(3) 0.049(4) 0.043(4) -0.021(3) 0.007(3) -0.012(3)
C7B 0.026(3) 0.039(3) 0.043(4) -0.019(3) 0.004(3) -0.006(3)
C8B 0.027(3) 0.051(4) 0.049(4) -0.022(3) 0.001(3) -0.001(3)
C9B 0.033(3) 0.045(4) 0.059(4) -0.020(3) 0.004(3) -0.008(3)
C10B 0.019(3) 0.042(4) 0.050(4) -0.018(3) 0.004(3) -0.005(3)
C11B 0.036(3) 0.040(3) 0.050(4) -0.015(3) -0.001(3) -0.006(3)
C12B 0.025(3) 0.040(4) 0.049(4) -0.014(3) -0.004(3) -0.005(3)
C13B 0.025(3) 0.043(4) 0.060(4) -0.018(3) -0.004(3) 0.000(3)
C14B 0.021(3) 0.058(4) 0.049(4) -0.018(3) -0.005(3) 0.000(3)
C15B 0.030(3) 0.043(4) 0.041(4) -0.021(3) 0.000(3) -0.009(3)
C16B 0.026(3) 0.049(4) 0.047(4) -0.025(3) 0.001(3) -0.007(3)
C17B 0.023(3) 0.051(4) 0.034(3) -0.020(3) 0.000(2) -0.008(3)
C18B 0.029(3) 0.054(4) 0.044(4) -0.021(3) -0.004(3) -0.012(3)
C19B 0.039(4) 0.045(4) 0.043(4) -0.017(3) 0.004(3) -0.017(3)
C20B 0.025(3) 0.048(4) 0.035(3) -0.018(3) -0.001(2) -0.008(3)
C21B 0.031(3) 0.044(4) 0.042(4) -0.011(3) -0.004(3) -0.010(3)
C22B 0.069(5) 0.039(4) 0.036(4) -0.010(3) 0.005(3) -0.003(3)
C23B 0.050(4) 0.045(4) 0.052(4) -0.019(3) 0.007(3) -0.012(3)
C24B 0.079(6) 0.057(5) 0.076(5) -0.036(4) 0.021(4) -0.024(4)
C25B 0.082(6) 0.067(5) 0.083(6) -0.043(5) 0.021(5) -0.026(5)
C26B 0.080(6) 0.058(5) 0.074(6) -0.036(4) 0.018(4) -0.002(4)
C27B 0.069(5) 0.052(4) 0.062(5) -0.019(4) 0.008(4) -0.001(4)
C28B 0.042(4) 0.052(4) 0.056(5) -0.012(4) -0.010(3) -0.008(3)
C29B 0.056(5) 0.051(4) 0.051(4) -0.005(4) -0.002(4) -0.010(4)
C30B 0.038(4) 0.060(5) 0.064(5) -0.013(4) -0.004(4) -0.002(3)
C31B 0.024(3) 0.043(3) 0.044(4) -0.020(3) 0.001(3) -0.007(3)
C32B 0.034(3) 0.051(4) 0.047(4) -0.020(3) -0.003(3) -0.012(3)
C33B 0.050(4) 0.048(4) 0.047(4) -0.016(3) -0.010(3) -0.016(3)
C34B 0.026(3) 0.046(4) 0.064(5) -0.020(3) -0.006(3) -0.012(3)
C35B 0.025(3) 0.037(3) 0.047(4) -0.015(3) 0.000(3) -0.005(2)
C36B 0.029(3) 0.046(4) 0.041(4) -0.017(3) -0.002(3) -0.008(3)
C37B 0.068(5) 0.066(5) 0.043(4) -0.014(4) -0.011(3) -0.028(4)
C38B 0.246(15) 0.145(10) 0.054(6) -0.002(6) -0.017(7) -0.123(11)
C39B 0.87(6) 0.29(2) 0.211(17) -0.227(18) -0.39(3) 0.40(3)
C40B 0.191(16) 0.74(5) 0.046(7) 0.026(15) -0.044(8) -0.30(2)
C41B 0.024(3) 0.054(4) 0.060(4) -0.019(3) 0.002(3) -0.012(3)
C42B 0.028(3) 0.068(5) 0.096(6) -0.042(4) 0.002(3) -0.014(3)
C43B 0.043(4) 0.060(5) 0.079(5) -0.015(4) 0.012(4) -0.010(3)
C44B 0.037(4) 0.074(5) 0.073(5) -0.035(4) 0.017(3) -0.023(3)
C45B 0.026(3) 0.046(4) 0.046(4) -0.015(3) -0.005(3) -0.009(3)
C46B 0.033(3) 0.056(4) 0.047(4) -0.020(3) -0.006(3) -0.006(3)
C47B 0.031(3) 0.041(4) 0.075(5) -0.028(3) -0.011(3) -0.002(3)
C48B 0.021(3) 0.045(4) 0.080(5) -0.026(4) 0.004(3) -0.005(3)
C49B 0.023(3) 0.045(4) 0.058(4) -0.010(3) -0.003(3) -0.004(3)
C50B 0.030(3) 0.049(4) 0.041(4) -0.016(3) -0.001(3) -0.002(3)
C51B 0.031(3) 0.069(5) 0.082(5) -0.042(4) -0.010(3) -0.004(3)
C52B 0.087(7) 0.196(12) 0.166(11) -0.142(10) -0.055(7) 0.030(7)
C53B 0.184(12) 0.095(7) 0.091(7) -0.041(6) -0.080(8) 0.013(7)
C54B 0.066(6) 0.173(10) 0.119(8) -0.087(8) -0.014(5) -0.042(6)
C55B 0.030(3) 0.053(4) 0.050(4) -0.014(3) 0.010(3) -0.004(3)
C56B 0.050(6) 0.36(2) 0.058(6) 0.006(9) 0.021(5) 0.059(9)
C57B 0.199(12) 0.065(6) 0.065(6) -0.004(5) 0.049(7) 0.011(6)
C58B 0.207(13) 0.233(14) 0.141(10) -0.145(11) 0.136(10) -0.162(12)
C59B 0.28(3) 0.45(4) 0.31(3) -0.29(3) 0.01(2) -0.06(3)
S1B 0.0389(9) 0.0542(10) 0.0551(11) -0.0243(9) -0.0044(8) 0.0020(7)
S2B 0.0428(9) 0.0549(10) 0.0667(12) -0.0307(9) 0.0054(8) -0.0163(8)
O1B 0.061(3) 0.062(3) 0.043(3) -0.029(2) 0.005(2) -0.010(2)
Zn1C 0.0229(3) 0.0527(4) 0.0418(4) -0.0217(3) -0.0001(3) -0.0082(3)
N1C 0.017(2) 0.056(3) 0.039(3) -0.020(3) -0.001(2) -0.006(2)
N2C 0.020(2) 0.057(3) 0.050(3) -0.025(3) -0.002(2) -0.007(2)
N3C 0.029(3) 0.049(3) 0.042(3) -0.020(3) -0.002(2) -0.005(2)
N4C 0.023(2) 0.050(3) 0.033(3) -0.016(2) -0.006(2) -0.012(2)
N5C 0.058(5) 0.084(5) 0.122(6) -0.045(5) -0.005(4) 0.003(4)
N6C 0.081(5) 0.073(5) 0.153(8) -0.050(5) -0.036(5) -0.014(4)
C1C 0.024(3) 0.039(3) 0.046(4) -0.019(3) -0.004(3) -0.003(2)
C2C 0.021(3) 0.045(3) 0.042(4) -0.017(3) -0.006(3) -0.002(3)
C3C 0.030(3) 0.042(3) 0.046(4) -0.020(3) -0.002(3) -0.007(3)
C4C 0.023(3) 0.045(4) 0.043(4) -0.012(3) 0.001(3) -0.007(3)
C5C 0.025(3) 0.037(3) 0.040(3) -0.016(3) 0.000(3) -0.003(2)
C6C 0.019(3) 0.055(4) 0.042(4) -0.014(3) 0.006(3) -0.011(3)
C7C 0.023(3) 0.050(4) 0.047(4) -0.024(3) 0.005(3) -0.006(3)
C8C 0.022(3) 0.071(5) 0.071(5) -0.038(4) 0.005(3) -0.010(3)
C9C 0.035(4) 0.072(5) 0.068(5) -0.039(4) 0.009(3) -0.005(3)
C10C 0.030(3) 0.055(4) 0.059(4) -0.033(3) -0.002(3) -0.005(3)
C11C 0.033(3) 0.062(4) 0.049(4) -0.031(3) 0.000(3) -0.011(3)
C12C 0.029(3) 0.061(4) 0.041(4) -0.023(3) -0.004(3) -0.011(3)
C13C 0.038(4) 0.061(4) 0.058(4) -0.034(4) 0.002(3) -0.017(3)
C14C 0.025(3) 0.064(4) 0.050(4) -0.025(3) -0.002(3) -0.013(3)
C15C 0.028(3) 0.052(4) 0.037(3) -0.019(3) 0.000(3) -0.007(3)
C16C 0.025(3) 0.055(4) 0.041(4) -0.018(3) 0.002(3) -0.014(3)
C17C 0.023(3) 0.041(3) 0.034(3) -0.014(3) 0.005(2) -0.008(3)
C18C 0.031(3) 0.049(4) 0.035(3) -0.016(3) -0.003(3) -0.009(3)
C19C 0.021(3) 0.051(4) 0.044(4) -0.023(3) 0.001(3) -0.003(3)
C20C 0.023(3) 0.043(3) 0.034(3) -0.018(3) 0.000(2) -0.011(2)
C21C 0.026(3) 0.043(3) 0.036(4) -0.018(3) -0.001(3) -0.007(3)
C22C 0.045(4) 0.048(4) 0.030(3) -0.015(3) 0.005(3) -0.015(3)
C23C 0.041(4) 0.046(4) 0.033(3) -0.018(3) 0.005(3) -0.007(3)
C24C 0.046(4) 0.055(4) 0.048(4) -0.021(3) 0.005(3) -0.006(3)
C25C 0.065(5) 0.062(4) 0.042(4) -0.024(4) 0.015(3) -0.006(4)
C26C 0.073(5) 0.070(5) 0.038(4) -0.024(4) -0.001(4) -0.019(4)
C27C 0.056(4) 0.063(4) 0.045(4) -0.019(4) 0.000(3) -0.019(3)
C28C 0.042(4) 0.062(5) 0.064(5) -0.037(4) -0.008(3) 0.000(3)
C29C 0.044(4) 0.073(5) 0.079(5) -0.044(4) 0.003(4) 0.002(4)
C30C 0.060(5) 0.068(5) 0.089(6) -0.040(5) -0.019(4) -0.001(4)
C31C 0.023(3) 0.054(4) 0.057(4) -0.030(3) -0.003(3) -0.005(3)
C32C 0.029(3) 0.053(4) 0.063(4) -0.030(4) 0.005(3) -0.007(3)
C33C 0.036(4) 0.058(4) 0.078(5) -0.041(4) 0.011(3) -0.011(3)
C34C 0.026(3) 0.079(5) 0.080(5) -0.049(5) 0.007(3) -0.014(4)
C35C 0.026(3) 0.078(5) 0.073(5) -0.050(4) -0.005(3) 0.000(3)
C36C 0.025(3) 0.067(4) 0.061(4) -0.038(4) -0.004(3) -0.005(3)
C37C 0.038(4) 0.061(5) 0.098(6) -0.043(4) 0.018(4) -0.019(3)
C38C 0.40(3) 0.128(10) 0.090(9) 0.024(7) -0.078(12) -0.170(14)
C39C 0.188(13) 0.066(6) 0.164(11) -0.047(7) 0.071(10) -0.034(7)
C40C 0.066(7) 0.081(7) 0.36(2) -0.040(10) 0.077(10) -0.033(6)
C41C 0.027(4) 0.093(6) 0.106(7) -0.056(5) -0.020(4) -0.002(4)
C42C 0.030(4) 0.118(7) 0.164(9) -0.077(7) -0.020(5) -0.011(4)
C43C 0.040(4) 0.087(6) 0.140(8) -0.064(6) -0.012(5) -0.001(4)
C44C 0.059(6) 0.207(12) 0.088(7) -0.083(8) -0.033(5) 0.042(6)
C45C 0.027(3) 0.052(4) 0.041(4) -0.026(3) -0.001(3) -0.011(3)
C46C 0.034(3) 0.042(3) 0.036(3) -0.013(3) -0.002(3) -0.008(3)
C47C 0.031(3) 0.053(4) 0.040(4) -0.025(3) 0.007(3) -0.015(3)
C48C 0.023(3) 0.064(4) 0.052(4) -0.035(4) 0.000(3) -0.009(3)
C49C 0.026(3) 0.055(4) 0.042(4) -0.028(3) 0.002(3) -0.010(3)
C50C 0.032(3) 0.049(4) 0.040(4) -0.019(3) 0.000(3) -0.011(3)
C51C 0.043(4) 0.055(4) 0.064(5) -0.030(4) 0.017(3) -0.026(3)
C52C 0.048(4) 0.057(4) 0.086(6) -0.032(4) 0.005(4) -0.018(3)
C53C 0.038(4) 0.071(5) 0.133(8) -0.036(5) 0.003(4) -0.024(4)
C54C 0.145(9) 0.093(6) 0.062(6) -0.033(5) 0.038(5) -0.069(6)
C55C 0.031(3) 0.053(4) 0.044(4) -0.025(3) -0.006(3) -0.003(3)
C56C 0.051(4) 0.081(5) 0.049(4) -0.028(4) -0.005(3) 0.004(4)
C57C 0.036(4) 0.069(5) 0.078(5) -0.026(4) -0.006(3) -0.002(3)
C58C 0.060(5) 0.061(5) 0.059(5) -0.025(4) -0.016(4) 0.000(4)
C59C 0.17(2) 0.15(2) 0.112(18) -0.046(16) 0.032(16) -0.074(18)
C60C 0.10(2) 0.15(2) 0.13(2) -0.043(17) -0.043(17) 0.005(16)
S1C 0.0325(8) 0.0689(11) 0.0428(9) -0.0267(8) -0.0005(7) -0.0158(8)
S2C 0.0254(8) 0.0681(11) 0.0420(9) -0.0248(8) 0.0021(7) -0.0079(7)
O1C 0.056(3) 0.063(3) 0.033(2) -0.009(2) -0.003(2) -0.013(2)
O1S 0.107(11) 0.104(10) 0.085(9) -0.035(7) -0.053(7) 0.027(8)
C1S 0.153(19) 0.077(12) 0.076(12) -0.008(10) -0.048(12) -0.042(12)
O2S 0.071(4) 0.108(5) 0.155(7) -0.011(5) 0.044(4) 0.001(4)
C2S 0.100(8) 0.102(7) 0.084(7) -0.025(6) 0.017(6) -0.006(6)
O3S 0.117(6) 0.097(5) 0.178(8) -0.043(5) 0.034(5) -0.009(4)
C3S 0.132(10) 0.094(8) 0.118(9) -0.045(7) 0.006(7) 0.019(7)
O4S 0.065(4) 0.176(7) 0.146(6) -0.100(6) -0.035(4) 0.036(4)
C4S 0.084(6) 0.093(7) 0.108(8) -0.053(6) -0.026(6) 0.017(5)
O5S 0.331(18) 0.188(11) 0.236(14) -0.103(10) 0.106(13) -0.017(11)
C5S 0.144(11) 0.177(12) 0.093(8) -0.079(8) 0.025(7) -0.070(9)
O6S 0.141(8) 0.245(11) 0.132(8) -0.059(8) -0.009(6) 0.051(7)
C6S 0.254(19) 0.140(12) 0.119(11) -0.040(9) -0.057(12) 0.063(12)
O7S 0.41(2) 0.138(9) 0.39(2) -0.124(11) -0.291(18) 0.073(11)
C7S 0.088(7) 0.091(7) 0.133(9) 0.017(7) -0.007(6) -0.017(6)
O8S 0.297(16) 0.234(13) 0.174(11) -0.078(10) 0.011(11) -0.072(12)
C8S 0.184(13) 0.155(11) 0.138(11) -0.090(10) 0.072(10) -0.097(10)
O9S 0.303(16) 0.194(12) 0.171(10) -0.059(9) -0.036(10) -0.048(11)
C9S 0.53(4) 0.114(12) 0.22(2) -0.086(14) -0.14(2) 0.002(18)
O10S 0.68(4) 0.233(16) 0.155(12) -0.033(11) 0.052(18) 0.18(2)
C10S 0.30(2) 0.180(15) 0.124(12) -0.105(12) -0.010(13) -0.032(14)
O11S 0.313(19) 0.267(15) 0.197(13) -0.080(12) 0.048(12) -0.100(13)
C11S 0.205(18) 0.29(2) 0.116(12) -0.096(14) 0.025(11) 0.023(15)
O12S 0.211(13) 0.248(14) 0.269(15) -0.104(12) 0.082(11) -0.087(11)
C12S 0.60(6) 0.37(4) 0.25(3) -0.04(2) 0.00(3) -0.36(4)
O13S 0.28(3) 0.42(4) 0.177(19) -0.23(2) -0.17(2) 0.25(3)
O13T 0.121(15) 0.29(3) 0.157(17) -0.082(17) 0.007(13) -0.073(16)
C13S 0.147(13) 0.180(13) 0.109(10) -0.050(10) -0.011(9) -0.007(10)
O14S 0.39(4) 0.16(2) 0.26(3) -0.13(2) -0.12(3) 0.00(2)
O14T 0.24(3) 0.31(4) 0.122(16) -0.092(19) 0.074(18) -0.15(3)
C14S 0.203(17) 0.151(13) 0.176(15) -0.103(11) 0.065(13) -0.068(12)
O15S 0.39(3) 0.26(2) 0.54(4) -0.21(2) -0.10(3) -0.066(19)
C15S 0.45(5) 0.49(5) 0.75(8) -0.52(6) -0.28(5) 0.16(4)
O16S 0.32(2) 0.230(16) 0.45(3) -0.100(19) -0.11(2) -0.071(15)
C16S 0.51(6) 0.45(5) 0.29(3) 0.03(3) 0.27(4) -0.09(4)
O17S 1.48(12) 0.98(8) 0.95(8) -0.87(8) 1.01(9) -1.00(9)
C17S 0.43(4) 0.194(19) 0.21(2) -0.079(17) -0.02(2) -0.08(2)
O18S 0.36(2) 0.326(18) 0.290(17) -0.198(15) 0.148(15) -0.084(15)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1A N1A 2.069(5) . ?
Zn1A N2A 2.052(5) . ?
Zn1A N3A 2.050(4) . ?
Zn1A N4A 2.055(5) . ?
Zn1A O1A 2.053(4) . ?
N1A C2A 1.321(7) . ?
N1A C5A 1.389(7) . ?
N2A C7A 1.384(7) . ?
N2A C10A 1.355(8) . ?
N3A C12A 1.364(7) . ?
N3A C15A 1.382(7) . ?
N4A C17A 1.407(7) . ?
N4A C20A 1.339(7) . ?
N5A C29A 1.142(9) . ?
N6A C30A 1.147(9) . ?
C1A C2A 1.458(8) . ?
C1A C20A 1.455(7) . ?
C1A C21A 1.378(8) . ?
C2A C3A 1.448(8) . ?
C3A C4A 1.361(9) . ?
C4A C5A 1.435(8) . ?
C5A C6A 1.396(9) . ?
C6A C7A 1.423(8) . ?
C6A C31A 1.485(8) . ?
C7A C8A 1.419(9) . ?
C8A C9A 1.360(9) . ?
C9A C10A 1.443(8) . ?
C10A C11A 1.451(8) . ?
C11A C12A 1.460(8) . ?
C11A C28A 1.376(9) . ?
C12A C13A 1.434(8) . ?
C13A C14A 1.348(8) . ?
C14A C15A 1.441(8) . ?
C15A C16A 1.390(8) . ?
C16A C17A 1.405(8) . ?
C16A C45A 1.505(7) . ?
C17A C18A 1.432(8) . ?
C18A C19A 1.354(8) . ?
C19A C20A 1.443(8) . ?
C21A S1A 1.757(6) . ?
C21A S2A 1.748(6) . ?
C22A C23A 1.384(8) . ?
C22A C27A 1.402(8) . ?
C22A S1A 1.738(6) . ?
C23A C24A 1.392(8) . ?
C23A S2A 1.747(6) . ?
C24A C25A 1.361(8) . ?
C25A C26A 1.389(9) . ?
C26A C27A 1.386(9) . ?
C28A C29A 1.398(10) . ?
C28A C30A 1.457(10) . ?
C31A C32A 1.385(9) . ?
C31A C36A 1.376(9) . ?
C32A C33A 1.393(8) . ?
C33A C34A 1.355(10) . ?
C33A C37A 1.530(10) . ?
C34A C35A 1.414(12) . ?
C35A C36A 1.391(10) . ?
C35A C41A 1.540(13) . ?
C37A C38A 1.481(14) . ?
C37A C39A 1.477(15) . ?
C37A C40A 1.507(9) . ?
C41A C42A 1.56(3) . ?
C41A C43A 1.56(2) . ?
C41A C44A 1.58(2) . ?
C45A C46A 1.376(8) . ?
C45A C50A 1.372(8) . ?
C46A C47A 1.386(8) . ?
C47A C48A 1.392(9) . ?
C47A C51A 1.546(9) . ?
C48A C49A 1.400(8) . ?
C49A C50A 1.391(8) . ?
C49A C55A 1.512(9) . ?
C51A C52A 1.527(10) . ?
C51A C53A 1.542(10) . ?
C51A C54A 1.534(10) . ?
C55A C56A 1.539(8) . ?
C55A C57A 1.537(9) . ?
C55A C58A 1.543(10) . ?
C59A O1A 1.413(14) . ?
Zn1B N1B 2.073(4) . ?
Zn1B N2B 2.059(4) . ?
Zn1B N3B 2.054(5) . ?
Zn1B N4B 2.053(4) . ?
Zn1B O1B 2.046(4) . ?
N1B C2B 1.312(7) . ?
N1B C5B 1.402(7) . ?
N2B C7B 1.380(7) . ?
N2B C10B 1.345(7) . ?
N3B C12B 1.368(7) . ?
N3B C15B 1.382(7) . ?
N4B C17B 1.415(6) . ?
N4B C20B 1.335(7) . ?
N5B C29B 1.109(8) . ?
N6B C30B 1.120(9) . ?
C1B C2B 1.475(8) . ?
C1B C20B 1.460(8) . ?
C1B C21B 1.362(8) . ?
C2B C3B 1.450(8) . ?
C3B C4B 1.356(8) . ?
C4B C5B 1.442(8) . ?
C5B C6B 1.367(8) . ?
C6B C7B 1.425(8) . ?
C6B C31B 1.506(8) . ?
C7B C8B 1.428(8) . ?
C8B C9B 1.357(8) . ?
C9B C10B 1.419(8) . ?
C10B C11B 1.465(8) . ?
C11B C12B 1.454(8) . ?
C11B C28B 1.395(9) . ?
C12B C13B 1.423(8) . ?
C13B C14B 1.359(8) . ?
C14B C15B 1.422(8) . ?
C15B C16B 1.390(8) . ?
C16B C17B 1.380(8) . ?
C16B C45B 1.488(7) . ?
C17B C18B 1.445(8) . ?
C18B C19B 1.356(8) . ?
C19B C20B 1.442(7) . ?
C21B S1B 1.743(6) . ?
C21B S2B 1.769(6) . ?
C22B C23B 1.396(9) . ?
C22B C27B 1.388(9) . ?
C22B S1B 1.762(7) . ?
C23B C24B 1.377(9) . ?
C23B S2B 1.718(7) . ?
C24B C25B 1.353(10) . ?
C25B C26B 1.370(11) . ?
C26B C27B 1.396(10) . ?
C28B C29B 1.450(9) . ?
C28B C30B 1.455(10) . ?
C31B C32B 1.376(8) . ?
C31B C36B 1.398(8) . ?
C32B C33B 1.392(8) . ?
C33B C34B 1.387(9) . ?
C33B C37B 1.535(9) . ?
C34B C35B 1.383(8) . ?
C35B C36B 1.394(8) . ?
C35B C41B 1.541(8) . ?
C37B C38B 1.440(11) . ?
C37B C39B 1.339(14) . ?
C37B C40B 1.449(14) . ?
C41B C42B 1.525(8) . ?
C41B C43B 1.526(9) . ?
C41B C44B 1.535(9) . ?
C45B C46B 1.390(8) . ?
C45B C50B 1.408(8) . ?
C46B C47B 1.413(8) . ?
C47B C48B 1.386(9) . ?
C47B C51B 1.518(9) . ?
C48B C49B 1.381(9) . ?
C49B C50B 1.416(8) . ?
C49B C55B 1.518(9) . ?
C51B C52B 1.462(11) . ?
C51B C53B 1.461(11) . ?
C51B C54B 1.571(11) . ?
C55B C56B 1.473(10) . ?
C55B C57B 1.484(10) . ?
C55B C58B 1.541(12) . ?
C59B O1B 1.46(2) . ?
Zn1C N1C 2.074(5) . ?
Zn1C N2C 2.063(5) . ?
Zn1C N3C 2.038(5) . ?
Zn1C N4C 2.064(5) . ?
Zn1C O1C 2.065(4) . ?
N1C C2C 1.338(7) . ?
N1C C5C 1.407(6) . ?
N2C C7C 1.383(7) . ?
N2C C10C 1.374(7) . ?
N3C C12C 1.367(8) . ?
N3C C15C 1.386(7) . ?
N4C C17C 1.416(7) . ?
N4C C20C 1.343(7) . ?
N5C C29C 1.133(9) . ?
N6C C30C 1.159(9) . ?
C1C C2C 1.466(7) . ?
C1C C20C 1.447(8) . ?
C1C C21C 1.375(8) . ?
C2C C3C 1.441(8) . ?
C3C C4C 1.375(8) . ?
C4C C5C 1.437(8) . ?
C5C C6C 1.375(8) . ?
C6C C7C 1.418(8) . ?
C6C C31C 1.519(7) . ?
C7C C8C 1.391(8) . ?
C8C C9C 1.364(9) . ?
C9C C10C 1.415(8) . ?
C10C C11C 1.443(8) . ?
C11C C12C 1.470(8) . ?
C11C C28C 1.361(9) . ?
C12C C13C 1.451(8) . ?
C13C C14C 1.329(8) . ?
C14C C15C 1.436(8) . ?
C15C C16C 1.420(8) . ?
C16C C17C 1.373(8) . ?
C16C C45C 1.498(7) . ?
C17C C18C 1.425(8) . ?
C18C C19C 1.360(8) . ?
C19C C20C 1.443(7) . ?
C21C S1C 1.756(6) . ?
C21C S2C 1.751(5) . ?
C22C C23C 1.386(8) . ?
C22C C27C 1.402(8) . ?
C22C S1C 1.744(6) . ?
C23C C24C 1.430(8) . ?
C23C S2C 1.718(6) . ?
C24C C25C 1.390(9) . ?
C25C C26C 1.413(10) . ?
C26C C27C 1.372(9) . ?
C28C C29C 1.442(10) . ?
C28C C30C 1.436(10) . ?
C31C C32C 1.356(8) . ?
C31C C36C 1.388(8) . ?
C32C C33C 1.417(8) . ?
C33C C34C 1.371(9) . ?
C33C C37C 1.542(10) . ?
C34C C35C 1.395(10) . ?
C35C C36C 1.394(8) . ?
C35C C41C 1.518(10) . ?
C37C C38C 1.485(13) . ?
C37C C39C 1.487(12) . ?
C37C C40C 1.528(11) . ?
C41C C42C 1.548(10) . ?
C41C C43C 1.518(10) . ?
C41C C44C 1.552(12) . ?
C45C C46C 1.393(8) . ?
C45C C50C 1.385(8) . ?
C46C C47C 1.402(8) . ?
C47C C48C 1.392(8) . ?
C47C C51C 1.529(8) . ?
C48C C49C 1.383(8) . ?
C49C C50C 1.409(7) . ?
C49C C55C 1.531(8) . ?
C51C C52C 1.511(9) . ?
C51C C53C 1.527(9) . ?
C51C C54C 1.547(10) . ?
C55C C56C 1.516(9) . ?
C55C C57C 1.547(8) . ?
C55C C58C 1.522(9) . ?
C59C O1C 1.44(2) . ?
C60C O1C 1.61(2) . ?
O1S C1S 1.369(19) . ?
O2S C2S 1.504(12) . ?
O3S C3S 1.409(11) . ?
O4S C4S 1.443(11) . ?
O5S C5S 1.339(14) . ?
O6S C6S 1.400(14) . ?
O7S C7S 1.300(14) . ?
O8S C8S 1.432(15) . ?
O9S C9S 1.429(19) . ?
O10S C10S 1.233(19) . ?
O11S C11S 1.406(18) . ?
O12S C12S 1.44(3) . ?
O13S C13S 1.26(2) . ?
O13T C13S 1.37(2) . ?
O14S C14S 1.31(2) . ?
O14T C14S 1.31(3) . ?
O15S C15S 1.60(4) . ?
O16S C16S 1.42(3) . ?
O17S C17S 1.27(3) . ?

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
N1A Zn1A N2A 88.51(19) . . ?
N1A Zn1A N3A 159.79(19) . . ?
N1A Zn1A N4A 86.56(18) . . ?
N1A Zn1A O1A 101.51(18) . . ?
N2A Zn1A N3A 88.63(18) . . ?
N2A Zn1A N4A 157.85(19) . . ?
N2A Zn1A O1A 102.21(19) . . ?
N3A Zn1A N4A 88.60(18) . . ?
N3A Zn1A O1A 98.65(18) . . ?
N4A Zn1A O1A 99.93(18) . . ?
Zn1A N1A C2A 124.8(4) . . ?
Zn1A N1A C5A 127.5(4) . . ?
C2A N1A C5A 107.5(5) . . ?
Zn1A N2A C7A 128.3(4) . . ?
Zn1A N2A C10A 125.5(4) . . ?
C7A N2A C10A 106.2(5) . . ?
Zn1A N3A C12A 125.3(4) . . ?
Zn1A N3A C15A 128.3(4) . . ?
C12A N3A C15A 106.4(4) . . ?
Zn1A N4A C17A 127.6(4) . . ?
Zn1A N4A C20A 126.3(4) . . ?
C17A N4A C20A 105.6(5) . . ?
C2A C1A C20A 119.3(5) . . ?
C2A C1A C21A 121.0(5) . . ?
C20A C1A C21A 119.4(5) . . ?
N1A C2A C1A 123.8(5) . . ?
N1A C2A C3A 111.0(5) . . ?
C1A C2A C3A 125.2(6) . . ?
C2A C3A C4A 105.7(5) . . ?
C3A C4A C5A 107.5(5) . . ?
N1A C5A C4A 108.3(5) . . ?
N1A C5A C6A 125.6(5) . . ?
C4A C5A C6A 126.0(5) . . ?
C5A C6A C7A 125.1(5) . . ?
C5A C6A C31A 116.1(5) . . ?
C7A C6A C31A 118.8(6) . . ?
N2A C7A C6A 124.8(5) . . ?
N2A C7A C8A 109.9(5) . . ?
C6A C7A C8A 125.3(6) . . ?
C7A C8A C9A 107.3(6) . . ?
C8A C9A C10A 106.5(6) . . ?
N2A C10A C9A 110.1(5) . . ?
N2A C10A C11A 123.5(5) . . ?
C9A C10A C11A 126.4(6) . . ?
C10A C11A C12A 119.4(6) . . ?
C10A C11A C28A 119.7(6) . . ?
C12A C11A C28A 120.8(6) . . ?
N3A C12A C11A 123.2(5) . . ?
N3A C12A C13A 110.4(5) . . ?
C11A C12A C13A 126.4(6) . . ?
C12A C13A C14A 106.6(5) . . ?
C13A C14A C15A 107.8(5) . . ?
N3A C15A C14A 108.8(5) . . ?
N3A C15A C16A 125.0(5) . . ?
C14A C15A C16A 126.2(5) . . ?
C15A C16A C17A 126.2(5) . . ?
C15A C16A C45A 119.3(5) . . ?
C17A C16A C45A 114.4(5) . . ?
N4A C17A C16A 124.2(5) . . ?
N4A C17A C18A 108.8(5) . . ?
C16A C17A C18A 126.9(5) . . ?
C17A C18A C19A 107.9(5) . . ?
C18A C19A C20A 105.9(5) . . ?
N4A C20A C1A 121.9(5) . . ?
N4A C20A C19A 111.7(5) . . ?
C1A C20A C19A 126.4(5) . . ?
C1A C21A S1A 123.0(4) . . ?
C1A C21A S2A 123.7(4) . . ?
S1A C21A S2A 113.1(3) . . ?
C23A C22A C27A 119.8(6) . . ?
C23A C22A S1A 117.4(4) . . ?
C27A C22A S1A 122.7(5) . . ?
C22A C23A C24A 121.0(5) . . ?
C22A C23A S2A 115.1(5) . . ?
C24A C23A S2A 123.9(5) . . ?
C23A C24A C25A 118.6(6) . . ?
C24A C25A C26A 121.6(6) . . ?
C25A C26A C27A 120.2(6) . . ?
C22A C27A C26A 118.7(6) . . ?
C11A C28A C29A 124.8(6) . . ?
C11A C28A C30A 123.2(6) . . ?
C29A C28A C30A 111.7(6) . . ?
N5A C29A C28A 175.6(8) . . ?
N6A C30A C28A 176.9(8) . . ?
C6A C31A C32A 119.7(6) . . ?
C6A C31A C36A 120.9(6) . . ?
C32A C31A C36A 119.5(6) . . ?
C31A C32A C33A 121.2(6) . . ?
C32A C33A C34A 118.5(7) . . ?
C32A C33A C37A 120.7(6) . . ?
C34A C33A C37A 120.8(6) . . ?
C33A C34A C35A 122.1(7) . . ?
C34A C35A C36A 117.9(7) . . ?
C34A C35A C41A 120.9(8) . . ?
C36A C35A C41A 121.2(9) . . ?
C31A C36A C35A 120.8(7) . . ?
C33A C37A C38A 110.8(8) . . ?
C33A C37A C39A 107.7(8) . . ?
C33A C37A C40A 113.4(7) . . ?
C38A C37A C39A 109.1(12) . . ?
C38A C37A C40A 108.7(9) . . ?
C39A C37A C40A 107.1(9) . . ?
C35A C41A C42A 106.2(15) . . ?
C35A C41A C43A 110.4(12) . . ?
C35A C41A C44A 107.9(9) . . ?
C42A C41A C43A 108.8(10) . . ?
C42A C41A C44A 120.5(17) . . ?
C43A C41A C44A 103.0(16) . . ?
C16A C45A C46A 118.9(5) . . ?
C16A C45A C50A 120.9(5) . . ?
C46A C45A C50A 120.0(5) . . ?
C45A C46A C47A 121.7(6) . . ?
C46A C47A C48A 117.0(6) . . ?
C46A C47A C51A 119.8(6) . . ?
C48A C47A C51A 123.2(5) . . ?
C47A C48A C49A 122.9(5) . . ?
C48A C49A C50A 117.1(6) . . ?
C48A C49A C55A 120.9(5) . . ?
C50A C49A C55A 121.9(6) . . ?
C45A C50A C49A 121.2(6) . . ?
C47A C51A C52A 109.8(5) . . ?
C47A C51A C53A 108.9(5) . . ?
C47A C51A C54A 111.6(6) . . ?
C52A C51A C53A 109.2(7) . . ?
C52A C51A C54A 109.1(7) . . ?
C53A C51A C54A 108.3(6) . . ?
C49A C55A C56A 111.1(5) . . ?
C49A C55A C57A 107.7(5) . . ?
C49A C55A C58A 112.9(5) . . ?
C56A C55A C57A 110.5(5) . . ?
C56A C55A C58A 106.5(6) . . ?
C57A C55A C58A 108.2(6) . . ?
C21A S1A C22A 96.5(3) . . ?
C21A S2A C23A 97.4(3) . . ?
Zn1A O1A C59A 123.1(6) . . ?
N1B Zn1B N2B 88.86(17) . . ?
N1B Zn1B N3B 158.85(18) . . ?
N1B Zn1B N4B 86.76(17) . . ?
N1B Zn1B O1B 98.74(18) . . ?
N2B Zn1B N3B 88.52(18) . . ?
N2B Zn1B N4B 158.34(19) . . ?
N2B Zn1B O1B 99.13(18) . . ?
N3B Zn1B N4B 87.97(18) . . ?
N3B Zn1B O1B 102.40(19) . . ?
N4B Zn1B O1B 102.49(18) . . ?
Zn1B N1B C2B 125.3(4) . . ?
Zn1B N1B C5B 126.9(4) . . ?
C2B N1B C5B 107.4(4) . . ?
Zn1B N2B C7B 128.0(4) . . ?
Zn1B N2B C10B 125.9(4) . . ?
C7B N2B C10B 106.0(4) . . ?
Zn1B N3B C12B 125.4(3) . . ?
Zn1B N3B C15B 128.8(4) . . ?
C12B N3B C15B 105.8(5) . . ?
Zn1B N4B C17B 127.9(4) . . ?
Zn1B N4B C20B 125.5(3) . . ?
C17B N4B C20B 106.4(4) . . ?
C2B C1B C20B 117.8(5) . . ?
C2B C1B C21B 121.3(5) . . ?
C20B C1B C21B 120.8(5) . . ?
N1B C2B C1B 123.0(5) . . ?
N1B C2B C3B 111.7(5) . . ?
C1B C2B C3B 125.3(5) . . ?
C2B C3B C4B 105.2(5) . . ?
C3B C4B C5B 108.3(5) . . ?
N1B C5B C4B 107.4(5) . . ?
N1B C5B C6B 125.0(5) . . ?
C4B C5B C6B 127.3(5) . . ?
C5B C6B C7B 127.1(5) . . ?
C5B C6B C31B 116.1(5) . . ?
C7B C6B C31B 116.6(5) . . ?
N2B C7B C6B 124.0(5) . . ?
N2B C7B C8B 109.5(5) . . ?
C6B C7B C8B 126.5(5) . . ?
C7B C8B C9B 106.7(5) . . ?
C8B C9B C10B 106.7(6) . . ?
N2B C10B C9B 111.0(5) . . ?
N2B C10B C11B 122.4(5) . . ?
C9B C10B C11B 126.5(5) . . ?
C10B C11B C12B 121.2(5) . . ?
C10B C11B C28B 119.6(5) . . ?
C12B C11B C28B 119.2(5) . . ?
N3B C12B C11B 122.3(5) . . ?
N3B C12B C13B 110.5(5) . . ?
C11B C12B C13B 127.2(5) . . ?
C12B C13B C14B 106.6(5) . . ?
C13B C14B C15B 107.5(5) . . ?
N3B C15B C14B 109.5(5) . . ?
N3B C15B C16B 124.2(5) . . ?
C14B C15B C16B 126.3(5) . . ?
C15B C16B C17B 127.1(5) . . ?
C15B C16B C45B 119.3(5) . . ?
C17B C16B C45B 113.5(5) . . ?
N4B C17B C16B 123.9(5) . . ?
N4B C17B C18B 108.3(5) . . ?
C16B C17B C18B 127.5(5) . . ?
C17B C18B C19B 107.3(5) . . ?
C18B C19B C20B 106.8(5) . . ?
N4B C20B C1B 122.5(5) . . ?
N4B C20B C19B 111.2(5) . . ?
C1B C20B C19B 126.3(5) . . ?
C1B C21B S1B 124.7(4) . . ?
C1B C21B S2B 121.9(4) . . ?
S1B C21B S2B 113.1(4) . . ?
C23B C22B C27B 121.7(7) . . ?
C23B C22B S1B 115.3(5) . . ?
C27B C22B S1B 123.0(6) . . ?
C22B C23B C24B 117.8(6) . . ?
C22B C23B S2B 117.1(5) . . ?
C24B C23B S2B 125.0(6) . . ?
C23B C24B C25B 121.5(8) . . ?
C24B C25B C26B 120.8(8) . . ?
C25B C26B C27B 120.4(7) . . ?
C22B C27B C26B 117.8(7) . . ?
C11B C28B C29B 125.1(6) . . ?
C11B C28B C30B 122.0(6) . . ?
C29B C28B C30B 112.6(6) . . ?
N5B C29B C28B 175.2(8) . . ?
N6B C30B C28B 173.9(8) . . ?
C6B C31B C32B 122.5(5) . . ?
C6B C31B C36B 118.1(5) . . ?
C32B C31B C36B 119.2(5) . . ?
C31B C32B C33B 121.7(6) . . ?
C32B C33B C34B 117.4(6) . . ?
C32B C33B C37B 120.6(6) . . ?
C34B C33B C37B 122.0(6) . . ?
C33B C34B C35B 123.1(5) . . ?
C34B C35B C36B 117.7(5) . . ?
C34B C35B C41B 123.8(5) . . ?
C36B C35B C41B 118.5(5) . . ?
C31B C36B C35B 120.9(6) . . ?
C33B C37B C38B 112.1(6) . . ?
C33B C37B C39B 111.2(7) . . ?
C33B C37B C40B 113.4(7) . . ?
C38B C37B C39B 112.2(15) . . ?
C38B C37B C40B 104.1(12) . . ?
C39B C37B C40B 103.3(16) . . ?
C35B C41B C42B 111.8(5) . . ?
C35B C41B C43B 109.3(5) . . ?
C35B C41B C44B 110.0(5) . . ?
C42B C41B C43B 107.3(5) . . ?
C42B C41B C44B 108.4(5) . . ?
C43B C41B C44B 110.1(6) . . ?
C16B C45B C46B 120.2(5) . . ?
C16B C45B C50B 119.8(5) . . ?
C46B C45B C50B 119.3(5) . . ?
C45B C46B C47B 121.6(6) . . ?
C46B C47B C48B 116.5(6) . . ?
C46B C47B C51B 120.8(6) . . ?
C48B C47B C51B 122.7(6) . . ?
C47B C48B C49B 124.8(6) . . ?
C48B C49B C50B 117.1(6) . . ?
C48B C49B C55B 123.0(5) . . ?
C50B C49B C55B 119.8(6) . . ?
C45B C50B C49B 120.5(6) . . ?
C47B C51B C52B 111.8(6) . . ?
C47B C51B C53B 109.4(6) . . ?
C47B C51B C54B 110.0(6) . . ?
C52B C51B C53B 113.9(8) . . ?
C52B C51B C54B 104.1(7) . . ?
C53B C51B C54B 107.5(7) . . ?
C49B C55B C56B 111.8(6) . . ?
C49B C55B C57B 109.3(6) . . ?
C49B C55B C58B 112.2(6) . . ?
C56B C55B C57B 110.7(9) . . ?
C56B C55B C58B 106.6(9) . . ?
C57B C55B C58B 105.9(8) . . ?
C21B S1B C22B 96.8(3) . . ?
C21B S2B C23B 97.0(3) . . ?
Zn1B O1B C59B 126.2(9) . . ?
N1C Zn1C N2C 88.30(18) . . ?
N1C Zn1C N3C 160.76(19) . . ?
N1C Zn1C N4C 87.10(17) . . ?
N1C Zn1C O1C 99.46(19) . . ?
N2C Zn1C N3C 88.79(19) . . ?
N2C Zn1C N4C 158.21(19) . . ?
N2C Zn1C O1C 101.36(19) . . ?
N3C Zn1C N4C 88.58(18) . . ?
N3C Zn1C O1C 99.76(19) . . ?
N4C Zn1C O1C 100.40(18) . . ?
Zn1C N1C C2C 125.9(3) . . ?
Zn1C N1C C5C 127.2(4) . . ?
C2C N1C C5C 106.8(5) . . ?
Zn1C N2C C7C 129.0(4) . . ?
Zn1C N2C C10C 125.0(4) . . ?
C7C N2C C10C 106.0(5) . . ?
Zn1C N3C C12C 125.9(4) . . ?
Zn1C N3C C15C 129.1(4) . . ?
C12C N3C C15C 104.9(5) . . ?
Zn1C N4C C17C 127.4(4) . . ?
Zn1C N4C C20C 125.5(3) . . ?
C17C N4C C20C 106.8(4) . . ?
C2C C1C C20C 119.9(5) . . ?
C2C C1C C21C 120.4(5) . . ?
C20C C1C C21C 119.4(5) . . ?
N1C C2C C1C 122.5(5) . . ?
N1C C2C C3C 111.8(5) . . ?
C1C C2C C3C 125.6(5) . . ?
C2C C3C C4C 105.1(5) . . ?
C3C C4C C5C 108.4(5) . . ?
N1C C5C C4C 107.9(5) . . ?
N1C C5C C6C 124.7(5) . . ?
C4C C5C C6C 127.3(5) . . ?
C5C C6C C7C 127.6(5) . . ?
C5C C6C C31C 115.4(5) . . ?
C7C C6C C31C 116.9(5) . . ?
N2C C7C C6C 123.1(5) . . ?
N2C C7C C8C 109.4(5) . . ?
C6C C7C C8C 127.4(5) . . ?
C7C C8C C9C 108.3(5) . . ?
C8C C9C C10C 106.5(6) . . ?
N2C C10C C9C 109.7(5) . . ?
N2C C10C C11C 123.0(5) . . ?
C9C C10C C11C 127.3(6) . . ?
C10C C11C C12C 119.5(6) . . ?
C10C C11C C28C 120.2(6) . . ?
C12C C11C C28C 120.3(5) . . ?
N3C C12C C11C 122.6(5) . . ?
N3C C12C C13C 111.0(5) . . ?
C11C C12C C13C 126.4(6) . . ?
C12C C13C C14C 105.9(6) . . ?
C13C C14C C15C 108.5(5) . . ?
N3C C15C C14C 109.6(5) . . ?
N3C C15C C16C 123.5(5) . . ?
C14C C15C C16C 126.9(5) . . ?
C15C C16C C17C 127.1(5) . . ?
C15C C16C C45C 117.9(5) . . ?
C17C C16C C45C 114.9(5) . . ?
N4C C17C C16C 124.2(5) . . ?
N4C C17C C18C 107.9(5) . . ?
C16C C17C C18C 127.7(5) . . ?
C17C C18C C19C 108.3(5) . . ?
C18C C19C C20C 106.4(5) . . ?
N4C C20C C1C 123.5(5) . . ?
N4C C20C C19C 110.4(5) . . ?
C1C C20C C19C 126.1(5) . . ?
C1C C21C S1C 123.1(4) . . ?
C1C C21C S2C 123.9(4) . . ?
S1C C21C S2C 112.8(3) . . ?
C23C C22C C27C 121.1(5) . . ?
C23C C22C S1C 115.7(4) . . ?
C27C C22C S1C 123.1(5) . . ?
C22C C23C C24C 120.0(6) . . ?
C22C C23C S2C 116.9(4) . . ?
C24C C23C S2C 123.1(5) . . ?
C23C C24C C25C 117.9(6) . . ?
C24C C25C C26C 121.2(6) . . ?
C25C C26C C27C 120.3(6) . . ?
C22C C27C C26C 119.4(6) . . ?
C11C C28C C29C 123.3(6) . . ?
C11C C28C C30C 125.3(6) . . ?
C29C C28C C30C 110.6(6) . . ?
N5C C29C C28C 174.6(9) . . ?
N6C C30C C28C 175.8(8) . . ?
C6C C31C C32C 120.4(5) . . ?
C6C C31C C36C 118.8(6) . . ?
C32C C31C C36C 120.8(6) . . ?
C31C C32C C33C 120.7(6) . . ?
C32C C33C C34C 117.3(6) . . ?
C32C C33C C37C 120.0(6) . . ?
C34C C33C C37C 122.6(6) . . ?
C33C C34C C35C 123.1(6) . . ?
C34C C35C C36C 117.6(6) . . ?
C34C C35C C41C 123.3(6) . . ?
C36C C35C C41C 119.1(7) . . ?
C31C C36C C35C 120.2(6) . . ?
C33C C37C C38C 111.6(6) . . ?
C33C C37C C39C 108.3(6) . . ?
C33C C37C C40C 111.0(7) . . ?
C38C C37C C39C 111.1(11) . . ?
C38C C37C C40C 107.5(10) . . ?
C39C C37C C40C 107.2(9) . . ?
C35C C41C C42C 111.7(7) . . ?
C35C C41C C43C 110.8(6) . . ?
C35C C41C C44C 109.1(6) . . ?
C42C C41C C43C 106.7(6) . . ?
C42C C41C C44C 109.7(7) . . ?
C43C C41C C44C 108.7(8) . . ?
C16C C45C C46C 119.1(5) . . ?
C16C C45C C50C 120.5(5) . . ?
C46C C45C C50C 120.3(5) . . ?
C45C C46C C47C 120.5(5) . . ?
C46C C47C C48C 117.4(5) . . ?
C46C C47C C51C 119.9(6) . . ?
C48C C47C C51C 122.6(5) . . ?
C47C C48C C49C 123.7(5) . . ?
C48C C49C C50C 117.3(5) . . ?
C48C C49C C55C 123.9(5) . . ?
C50C C49C C55C 118.8(5) . . ?
C45C C50C C49C 120.7(5) . . ?
C47C C51C C52C 110.7(5) . . ?
C47C C51C C53C 111.6(6) . . ?
C47C C51C C54C 108.0(5) . . ?
C52C C51C C53C 107.2(6) . . ?
C52C C51C C54C 110.3(7) . . ?
C53C C51C C54C 109.0(6) . . ?
C49C C55C C56C 108.6(5) . . ?
C49C C55C C57C 112.2(5) . . ?
C49C C55C C58C 110.9(5) . . ?
C56C C55C C57C 108.5(5) . . ?
C56C C55C C58C 109.5(6) . . ?
C57C C55C C58C 107.1(5) . . ?
C21C S1C C22C 97.0(3) . . ?
C21C S2C C23C 97.5(3) . . ?
Zn1C O1C C59C 123.0(10) . . ?
Zn1C O1C C60C 118.4(10) . . ?
C59C O1C C60C 111.5(14) . . ?
O13S C13S O13T 103.5(18) . . ?
O14S C14S O14T 78(2) . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        22.65
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.080

#===END