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


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Xiao-Jun Wang'
_publ_contact_author_email       xjwang@ntu.edu.sg
loop_
_publ_author_name
X.-J.Wang
P.-Z.Li
L.Liu
Q.Zhang
P.Borah
J.D.Wong
X.X.Chan
;
G.Rakesh
;
Y.Li
Y.Zhao

# Attachment '- 890896.cif'

data_zhao17s-sr
_database_code_depnum_ccdc_archive 'CCDC 890896'
#TrackingRef '- 890896.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C117 H133 N27 O47 Zn8'
_chemical_formula_weight         3192.62

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           Orthorhombic
_symmetry_space_group_name_H-M   Pccn

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

_cell_length_a                   26.4360(4)
_cell_length_b                   26.1150(4)
_cell_length_c                   26.3473(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     18189.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9834
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      25.38

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8320
_exptl_absorpt_coefficient_mu    1.130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7000
_exptl_absorpt_correction_T_max  0.9151
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      103(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            180525
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         30.11
_reflns_number_total             26771
_reflns_number_gt                16865
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

Following restraints were used in the refinement:
delu 0.01 o18 c40
flat c19 c20 o9a o10a
sadi zn1 o9 zn1 o9a
sadi o9 o10 o9a o10a
sadi c19 o9 c19 o9a
sadi c19 o10 c19 o10a
sadi zn2 c40 zn2 c40a
sadi c40 o18 c40a o18a
sadi c42 o18 c42a o18a
sadi zn3 o21 zn3 o21a zn2 o18 zn2 o18a zn2 o19 zn2 o19a
simu 0.02 c37 > O25
isor 0.01 c37 > O25
;

_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^)+(0.1297P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         26771
_refine_ls_number_parameters     1283
_refine_ls_number_restraints     2145
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0633
_refine_ls_wR_factor_ref         0.2056
_refine_ls_wR_factor_gt          0.1905
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.060
_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 0.472701(14) 0.753922(14) 0.246746(14) 0.02119(10) Uani 1 1 d D . .
Zn2 Zn 0.401388(14) 0.709656(14) 0.149069(14) 0.02167(10) Uani 1 1 d D . .
Zn3 Zn 0.721176(16) 0.905235(15) 0.166138(15) 0.02510(10) Uani 1 1 d D . .
Zn4 Zn 0.768636(15) 0.971629(14) 0.263725(14) 0.02092(10) Uani 1 1 d . . .
C1 C 0.42341(14) 0.81893(13) 0.19570(13) 0.0272(7) Uani 1 1 d . A .
C2 C 0.40211(13) 0.85726(12) 0.15897(12) 0.0234(7) Uani 1 1 d . . .
C3 C 0.37354(14) 0.89769(13) 0.17789(13) 0.0272(7) Uani 1 1 d . C .
H3 H 0.3679 0.9004 0.2134 0.033 Uiso 1 1 calc R . .
C4 C 0.35316(14) 0.93406(13) 0.14554(13) 0.0276(7) Uani 1 1 d . . .
C5 C 0.32054(15) 0.97609(14) 0.16525(15) 0.0332(8) Uani 1 1 d . C .
C6 C 0.36333(14) 0.93098(13) 0.09356(13) 0.0291(7) Uani 1 1 d . C .
H6 H 0.3504 0.9561 0.0710 0.035 Uiso 1 1 calc R . .
C7 C 0.39240(14) 0.89084(13) 0.07530(13) 0.0275(7) Uani 1 1 d . . .
C8 C 0.41189(13) 0.85319(13) 0.10751(13) 0.0261(7) Uani 1 1 d . C .
H8 H 0.4313 0.8256 0.0945 0.031 Uiso 1 1 calc R . .
C9 C 0.37228(16) 0.90220(14) -0.01841(14) 0.0344(9) Uani 1 1 d . . .
H9 H 0.3398 0.9176 -0.0168 0.041 Uiso 1 1 calc R C .
C10 C 0.39893(15) 0.89002(14) -0.06042(13) 0.0322(8) Uani 1 1 d . C .
C11 C 0.38361(17) 0.89479(15) -0.11279(14) 0.0373(9) Uani 1 1 d . . .
C12 C 0.35533(16) 0.93674(14) -0.12831(14) 0.0375(9) Uani 1 1 d . C .
H12 H 0.3477 0.9635 -0.1051 0.045 Uiso 1 1 calc R . .
C13 C 0.33825(15) 0.93925(13) -0.17815(13) 0.0303(8) Uani 1 1 d . . .
C14 C 0.30777(14) 0.98486(13) -0.19411(13) 0.0290(7) Uani 1 1 d . C .
C15 C 0.35058(13) 0.90128(13) -0.21246(13) 0.0266(7) Uani 1 1 d . C .
H15 H 0.3386 0.9031 -0.2464 0.032 Uiso 1 1 calc R . .
C16 C 0.38071(14) 0.86009(13) -0.19700(13) 0.0276(7) Uani 1 1 d . . .
C17 C 0.39683(13) 0.81906(12) -0.23369(13) 0.0253(7) Uani 1 1 d . C .
C18 C 0.39676(15) 0.85671(14) -0.14738(13) 0.0326(8) Uani 1 1 d . C .
H18 H 0.4168 0.8285 -0.1368 0.039 Uiso 1 1 calc R . .
C19 C 0.53253(17) 0.80097(17) 0.31158(17) 0.0447(10) Uani 1 1 d D . .
C20 C 0.57602(15) 0.83247(16) 0.33168(14) 0.0368(9) Uani 1 1 d D B .
C21 C 0.61343(15) 0.84943(14) 0.29919(14) 0.0321(8) Uani 1 1 d . . .
H21 H 0.6114 0.8418 0.2640 0.039 Uiso 1 1 calc R C .
C22 C 0.65397(14) 0.87757(13) 0.31757(13) 0.0282(7) Uani 1 1 d . B .
C23 C 0.69394(14) 0.89795(12) 0.28302(13) 0.0255(7) Uani 1 1 d . . .
C24 C 0.65558(15) 0.89061(15) 0.36867(13) 0.0334(8) Uani 1 1 d . . .
H24 H 0.6830 0.9102 0.3816 0.040 Uiso 1 1 calc R B .
C25 C 0.61672(16) 0.87482(17) 0.40093(14) 0.0393(10) Uani 1 1 d . B .
C26 C 0.57746(17) 0.84519(16) 0.38258(15) 0.0425(10) Uani 1 1 d . . .
H26 H 0.5516 0.8336 0.4048 0.051 Uiso 1 1 calc R B .
C27 C 0.61854(16) 0.89009(17) 0.45366(14) 0.0412(10) Uani 1 1 d . . .
C28 C 0.59806(15) 0.86769(15) 0.49503(14) 0.0339(8) Uani 1 1 d . B .
H28 H 0.5774 0.8380 0.4958 0.041 Uiso 1 1 calc R . .
C29 C 0.60396(14) 0.88801(15) 0.58818(13) 0.0314(8) Uani 1 1 d . . .
C30 C 0.56067(13) 0.86284(13) 0.60466(13) 0.0268(7) Uani 1 1 d . . .
H30 H 0.5362 0.8515 0.5808 0.032 Uiso 1 1 calc R . .
C31 C 0.55339(13) 0.85430(13) 0.65620(12) 0.0236(7) Uani 1 1 d . . .
C32 C 0.50726(13) 0.82555(12) 0.67376(12) 0.0247(7) Uani 1 1 d . . .
C33 C 0.58863(14) 0.87120(13) 0.69111(13) 0.0281(7) Uani 1 1 d . . .
H33 H 0.5839 0.8645 0.7262 0.034 Uiso 1 1 calc R . .
C34 C 0.63158(14) 0.89840(14) 0.67476(13) 0.0279(7) Uani 1 1 d . . .
C35 C 0.66772(14) 0.91808(14) 0.71297(13) 0.0300(8) Uani 1 1 d . . .
C36 C 0.63947(14) 0.90607(14) 0.62358(13) 0.0300(8) Uani 1 1 d . . .
H36 H 0.6689 0.9236 0.6123 0.036 Uiso 1 1 calc R . .
C37 C 0.3159(2) 0.7733(2) 0.1876(3) 0.0523(18) Uani 0.686(8) 1 d PDU A 1
H37 H 0.3266 0.7641 0.2208 0.063 Uiso 0.686(8) 1 calc PR A 1
C38 C 0.2550(5) 0.8331(5) 0.2234(6) 0.135(5) Uani 0.686(8) 1 d PDU A 1
H38A H 0.2649 0.8168 0.2554 0.203 Uiso 0.686(8) 1 calc PR A 1
H38B H 0.2183 0.8302 0.2190 0.203 Uiso 0.686(8) 1 calc PR A 1
H38C H 0.2646 0.8694 0.2242 0.203 Uiso 0.686(8) 1 calc PR A 1
C39 C 0.2655(5) 0.8257(5) 0.1319(5) 0.090(4) Uani 0.686(8) 1 d PDU A 1
H39A H 0.2870 0.8545 0.1218 0.135 Uiso 0.686(8) 1 calc PR A 1
H39B H 0.2301 0.8367 0.1324 0.135 Uiso 0.686(8) 1 calc PR A 1
H39C H 0.2696 0.7976 0.1075 0.135 Uiso 0.686(8) 1 calc PR A 1
N7 N 0.2801(3) 0.8083(3) 0.1820(4) 0.080(2) Uani 0.686(8) 1 d PDU A 1
O17 O 0.3358(5) 0.7522(5) 0.1504(4) 0.037(2) Uani 0.686(8) 1 d PDU A 1
C37A C 0.3133(4) 0.7748(4) 0.1292(5) 0.037(3) Uani 0.314(8) 1 d PDU A 2
H37A H 0.3216 0.7684 0.0947 0.045 Uiso 0.314(8) 1 calc PR A 2
C38A C 0.2515(7) 0.8332(8) 0.0954(7) 0.079(6) Uani 0.314(8) 1 d PDU A 2
H38D H 0.2577 0.8132 0.0646 0.119 Uiso 0.314(8) 1 calc PR A 2
H38E H 0.2637 0.8683 0.0906 0.119 Uiso 0.314(8) 1 calc PR A 2
H38F H 0.2151 0.8337 0.1026 0.119 Uiso 0.314(8) 1 calc PR A 2
C39A C 0.2606(7) 0.8313(7) 0.1841(7) 0.066(5) Uani 0.314(8) 1 d PDU A 2
H39D H 0.2775 0.8147 0.2127 0.098 Uiso 0.314(8) 1 calc PR A 2
H39E H 0.2240 0.8261 0.1868 0.098 Uiso 0.314(8) 1 calc PR A 2
H39F H 0.2680 0.8681 0.1845 0.098 Uiso 0.314(8) 1 calc PR A 2
N7A N 0.2782(6) 0.8098(6) 0.1380(7) 0.062(4) Uani 0.314(8) 1 d PDU A 2
O17A O 0.3362(12) 0.7498(11) 0.1611(8) 0.037(4) Uani 0.314(8) 1 d PDU A 2
C40 C 0.4252(3) 0.7094(3) 0.0402(2) 0.0597(16) Uani 0.835(6) 1 d PDU A 1
H40 H 0.4457 0.6811 0.0496 0.072 Uiso 0.835(6) 1 calc PR A 1
C41 C 0.3815(5) 0.7537(4) -0.0301(4) 0.135(4) Uani 0.835(6) 1 d PDU A 1
H41A H 0.3556 0.7609 -0.0044 0.203 Uiso 0.835(6) 1 calc PR A 1
H41B H 0.3654 0.7389 -0.0602 0.203 Uiso 0.835(6) 1 calc PR A 1
H41C H 0.3987 0.7856 -0.0394 0.203 Uiso 0.835(6) 1 calc PR A 1
C42 C 0.4482(5) 0.6908(5) -0.0469(4) 0.159(5) Uani 0.835(6) 1 d PDU A 1
H42A H 0.4780 0.6755 -0.0307 0.239 Uiso 0.835(6) 1 calc PR A 1
H42B H 0.4591 0.7151 -0.0730 0.239 Uiso 0.835(6) 1 calc PR A 1
H42C H 0.4277 0.6638 -0.0626 0.239 Uiso 0.835(6) 1 calc PR A 1
N8 N 0.4186(2) 0.7171(3) -0.0094(2) 0.0775(18) Uani 0.835(6) 1 d PDU A 1
O18 O 0.4078(3) 0.73460(18) 0.07425(14) 0.0373(12) Uani 0.835(6) 1 d PDU A 1
C40A C 0.3923(15) 0.6862(12) 0.0421(7) 0.085(6) Uani 0.165(6) 1 d PDU A 2
H40A H 0.4072 0.6566 0.0567 0.102 Uiso 0.165(6) 1 calc PR A 2
C41A C 0.371(2) 0.7061(19) -0.0481(13) 0.131(12) Uani 0.165(6) 1 d PDU A 2
H41D H 0.3380 0.7043 -0.0639 0.197 Uiso 0.165(6) 1 calc PR A 2
H41E H 0.3970 0.6933 -0.0718 0.197 Uiso 0.165(6) 1 calc PR A 2
H41F H 0.3792 0.7417 -0.0393 0.197 Uiso 0.165(6) 1 calc PR A 2
C42A C 0.349(3) 0.6244(17) -0.0097(18) 0.17(2) Uani 0.165(6) 1 d PDU A 2
H42D H 0.3123 0.6278 -0.0115 0.261 Uiso 0.165(6) 1 calc PR A 2
H42E H 0.3581 0.6016 0.0186 0.261 Uiso 0.165(6) 1 calc PR A 2
H42F H 0.3618 0.6099 -0.0415 0.261 Uiso 0.165(6) 1 calc PR A 2
N8A N 0.3718(16) 0.6745(13) -0.0015(9) 0.115(7) Uani 0.165(6) 1 d PDU A 2
O18A O 0.3986(15) 0.7230(10) 0.0702(5) 0.044(6) Uani 0.165(6) 1 d PDU A 2
C43 C 0.3866(3) 0.5994(2) 0.1449(3) 0.0432(16) Uani 0.700(7) 1 d PDU A 1
H43 H 0.4182 0.6027 0.1616 0.052 Uiso 0.700(7) 1 calc PR A 1
C44 C 0.3176(3) 0.5427(4) 0.1209(4) 0.073(3) Uani 0.700(7) 1 d PDU A 1
H44A H 0.3095 0.5708 0.0976 0.110 Uiso 0.700(7) 1 calc PR A 1
H44B H 0.2909 0.5398 0.1466 0.110 Uiso 0.700(7) 1 calc PR A 1
H44C H 0.3200 0.5106 0.1019 0.110 Uiso 0.700(7) 1 calc PR A 1
C45 C 0.3892(3) 0.5106(3) 0.1738(3) 0.071(2) Uani 0.700(7) 1 d PDU A 1
H45A H 0.4213 0.5220 0.1887 0.107 Uiso 0.700(7) 1 calc PR A 1
H45B H 0.3956 0.4820 0.1506 0.107 Uiso 0.700(7) 1 calc PR A 1
H45C H 0.3663 0.4993 0.2009 0.107 Uiso 0.700(7) 1 calc PR A 1
N9 N 0.3658(2) 0.5532(2) 0.1458(3) 0.0582(17) Uani 0.700(7) 1 d PDU A 1
O19 O 0.3694(2) 0.6391(2) 0.1247(2) 0.0296(12) Uani 0.700(7) 1 d PDU A 1
C43A C 0.3614(7) 0.6104(5) 0.1318(6) 0.043(3) Uani 0.300(7) 1 d PDU A 2
H43A H 0.3795 0.6066 0.1627 0.052 Uiso 0.300(7) 1 calc PR A 2
C44A C 0.3113(7) 0.5752(7) 0.0665(6) 0.069(5) Uani 0.300(7) 1 d PDU A 2
H44D H 0.3106 0.6116 0.0574 0.104 Uiso 0.300(7) 1 calc PR A 2
H44E H 0.2766 0.5626 0.0702 0.104 Uiso 0.300(7) 1 calc PR A 2
H44F H 0.3286 0.5558 0.0398 0.104 Uiso 0.300(7) 1 calc PR A 2
C45A C 0.3413(10) 0.5168(6) 0.1365(8) 0.083(6) Uani 0.300(7) 1 d PDU A 2
H45D H 0.3603 0.5181 0.1684 0.125 Uiso 0.300(7) 1 calc PR A 2
H45E H 0.3586 0.4939 0.1126 0.125 Uiso 0.300(7) 1 calc PR A 2
H45F H 0.3071 0.5039 0.1430 0.125 Uiso 0.300(7) 1 calc PR A 2
N9A N 0.3383(6) 0.5688(4) 0.1144(5) 0.055(3) Uani 0.300(7) 1 d PDU A 2
O19A O 0.3620(6) 0.6518(4) 0.1131(6) 0.035(3) Uani 0.300(7) 1 d PDU A 2
C46 C 0.6136(2) 0.9001(2) 0.1592(2) 0.0370(13) Uani 0.711(5) 1 d PDU B 1
H46 H 0.6192 0.9316 0.1764 0.044 Uiso 0.711(5) 1 calc PR B 1
C47 C 0.5271(3) 0.9074(3) 0.1885(3) 0.067(2) Uani 0.711(5) 1 d PDU B 1
H47A H 0.5403 0.9399 0.2013 0.101 Uiso 0.711(5) 1 calc PR B 1
H47B H 0.5170 0.8857 0.2171 0.101 Uiso 0.711(5) 1 calc PR B 1
H47C H 0.4977 0.9139 0.1668 0.101 Uiso 0.711(5) 1 calc PR B 1
C48 C 0.5555(4) 0.8316(4) 0.1378(4) 0.057(3) Uani 0.711(5) 1 d PDU B 1
H48A H 0.5809 0.8232 0.1121 0.086 Uiso 0.711(5) 1 calc PR B 1
H48B H 0.5219 0.8320 0.1222 0.086 Uiso 0.711(5) 1 calc PR B 1
H48C H 0.5564 0.8059 0.1649 0.086 Uiso 0.711(5) 1 calc PR B 1
N10 N 0.56637(18) 0.88123(19) 0.1589(2) 0.0450(13) Uani 0.711(5) 1 d PDU B 1
O20 O 0.6502(4) 0.8794(4) 0.1385(3) 0.037(2) Uani 0.711(5) 1 d PDU B 1
C46A C 0.6265(6) 0.8652(7) 0.1076(7) 0.065(4) Uani 0.289(5) 1 d PDU B 2
H46A H 0.6414 0.8806 0.0786 0.077 Uiso 0.289(5) 1 calc PR B 2
C47A C 0.5699(11) 0.8247(11) 0.0464(8) 0.123(8) Uani 0.289(5) 1 d PDU B 2
H47D H 0.5989 0.8065 0.0320 0.185 Uiso 0.289(5) 1 calc PR B 2
H47E H 0.5620 0.8546 0.0253 0.185 Uiso 0.289(5) 1 calc PR B 2
H47F H 0.5406 0.8018 0.0474 0.185 Uiso 0.289(5) 1 calc PR B 2
C48A C 0.5510(14) 0.8198(15) 0.1382(11) 0.090(10) Uani 0.289(5) 1 d PDU B 2
H48D H 0.5695 0.7922 0.1552 0.136 Uiso 0.289(5) 1 calc PR B 2
H48E H 0.5203 0.8058 0.1226 0.136 Uiso 0.289(5) 1 calc PR B 2
H48F H 0.5418 0.8460 0.1631 0.136 Uiso 0.289(5) 1 calc PR B 2
N10A N 0.5825(6) 0.8421(7) 0.0995(7) 0.084(5) Uani 0.289(5) 1 d PDU B 2
O20A O 0.6501(9) 0.8696(10) 0.1462(8) 0.027(4) Uani 0.289(5) 1 d PDU B 2
C49 C 0.7279(3) 0.9320(3) 0.0564(2) 0.0477(17) Uani 0.681(8) 1 d PDU B 1
H49 H 0.7168 0.9657 0.0644 0.057 Uiso 0.681(8) 1 calc PR B 1
C50 C 0.7137(6) 0.9492(5) -0.0349(4) 0.117(4) Uani 0.681(8) 1 d PDU B 1
H50A H 0.6879 0.9319 -0.0554 0.175 Uiso 0.681(8) 1 calc PR B 1
H50B H 0.7440 0.9549 -0.0555 0.175 Uiso 0.681(8) 1 calc PR B 1
H50C H 0.7005 0.9822 -0.0231 0.175 Uiso 0.681(8) 1 calc PR B 1
C51 C 0.7503(4) 0.8701(4) -0.0081(4) 0.083(3) Uani 0.681(8) 1 d PDU B 1
H51A H 0.7524 0.8460 0.0204 0.125 Uiso 0.681(8) 1 calc PR B 1
H51B H 0.7845 0.8775 -0.0205 0.125 Uiso 0.681(8) 1 calc PR B 1
H51C H 0.7302 0.8549 -0.0354 0.125 Uiso 0.681(8) 1 calc PR B 1
N11 N 0.7264(4) 0.9174(3) 0.0089(3) 0.068(2) Uani 0.681(8) 1 d PDU B 1
O21 O 0.7426(3) 0.9054(2) 0.0904(2) 0.0351(13) Uani 0.681(8) 1 d PDU B 1
C49A C 0.7385(9) 0.9032(7) 0.0521(5) 0.075(4) Uani 0.319(8) 1 d PDU B 2
H49A H 0.7371 0.8669 0.0535 0.090 Uiso 0.319(8) 1 calc PR B 2
C50A C 0.7404(11) 0.9791(8) -0.0051(10) 0.106(7) Uani 0.319(8) 1 d PDU B 2
H50D H 0.7076 0.9946 0.0032 0.159 Uiso 0.319(8) 1 calc PR B 2
H50E H 0.7477 0.9843 -0.0412 0.159 Uiso 0.319(8) 1 calc PR B 2
H50F H 0.7669 0.9952 0.0154 0.159 Uiso 0.319(8) 1 calc PR B 2
C51A C 0.7193(12) 0.8959(11) -0.0388(8) 0.127(8) Uani 0.319(8) 1 d PDU B 2
H51D H 0.6972 0.8680 -0.0275 0.190 Uiso 0.319(8) 1 calc PR B 2
H51E H 0.7478 0.8816 -0.0580 0.190 Uiso 0.319(8) 1 calc PR B 2
H51F H 0.7001 0.9194 -0.0606 0.190 Uiso 0.319(8) 1 calc PR B 2
N11A N 0.7387(13) 0.9241(8) 0.0060(7) 0.098(5) Uani 0.319(8) 1 d PDU B 2
O21A O 0.7401(6) 0.9250(5) 0.0918(4) 0.035(3) Uani 0.319(8) 1 d PDU B 2
C52 C 0.7786(3) 0.8133(2) 0.1944(3) 0.0494(18) Uani 0.688(8) 1 d PDU B 1
H52 H 0.7709 0.8211 0.2287 0.059 Uiso 0.688(8) 1 calc PR B 1
C53 C 0.8255(4) 0.7638(4) 0.1336(4) 0.070(3) Uani 0.688(8) 1 d PDU B 1
H53A H 0.8019 0.7805 0.1102 0.104 Uiso 0.688(8) 1 calc PR B 1
H53B H 0.8234 0.7265 0.1293 0.104 Uiso 0.688(8) 1 calc PR B 1
H53C H 0.8600 0.7752 0.1262 0.104 Uiso 0.688(8) 1 calc PR B 1
C54 C 0.8369(4) 0.7506(3) 0.2257(4) 0.090(3) Uani 0.688(8) 1 d PDU B 1
H54A H 0.8307 0.7687 0.2576 0.135 Uiso 0.688(8) 1 calc PR B 1
H54B H 0.8733 0.7491 0.2191 0.135 Uiso 0.688(8) 1 calc PR B 1
H54C H 0.8233 0.7157 0.2280 0.135 Uiso 0.688(8) 1 calc PR B 1
N12 N 0.8125(3) 0.7771(2) 0.1852(3) 0.061(2) Uani 0.688(8) 1 d PDU B 1
O22 O 0.7566(4) 0.8372(4) 0.1610(3) 0.0372(18) Uani 0.688(8) 1 d PDU B 1
C52A C 0.7763(5) 0.8097(5) 0.1390(5) 0.046(3) Uani 0.312(8) 1 d PDU B 2
H52A H 0.7656 0.8193 0.1059 0.056 Uiso 0.312(8) 1 calc PR B 2
C53A C 0.8276(8) 0.7577(8) 0.1921(7) 0.063(5) Uani 0.312(8) 1 d PDU B 2
H53D H 0.8124 0.7801 0.2178 0.095 Uiso 0.312(8) 1 calc PR B 2
H53E H 0.8645 0.7606 0.1937 0.095 Uiso 0.312(8) 1 calc PR B 2
H53F H 0.8176 0.7222 0.1986 0.095 Uiso 0.312(8) 1 calc PR B 2
C54A C 0.8319(9) 0.7467(8) 0.0996(8) 0.092(7) Uani 0.312(8) 1 d PDU B 2
H54D H 0.8140 0.7142 0.0942 0.138 Uiso 0.312(8) 1 calc PR B 2
H54E H 0.8678 0.7398 0.1060 0.138 Uiso 0.312(8) 1 calc PR B 2
H54F H 0.8286 0.7681 0.0693 0.138 Uiso 0.312(8) 1 calc PR B 2
N12A N 0.8104(8) 0.7729(8) 0.1426(7) 0.069(5) Uani 0.312(8) 1 d PDU B 2
O22A O 0.7577(10) 0.8323(9) 0.1751(6) 0.033(4) Uani 0.312(8) 1 d PDU B 2
N1 N 0.40237(13) 0.88753(13) 0.02125(12) 0.0387(8) Uani 1 1 d U C .
N2 N 0.44599(15) 0.86802(16) 0.00291(13) 0.0495(10) Uani 1 1 d U . .
N3 N 0.44386(16) 0.86942(17) -0.04672(13) 0.0585(12) Uani 1 1 d U C .
N4 N 0.64169(18) 0.93425(17) 0.46841(15) 0.0633(12) Uani 1 1 d U B .
N5 N 0.63850(18) 0.93777(17) 0.51785(15) 0.0627(12) Uani 1 1 d U . .
N6 N 0.61277(15) 0.89579(15) 0.53460(13) 0.0480(9) Uani 1 1 d U B .
O1 O 0.44205(9) 0.77709(8) 0.17809(8) 0.0236(5) Uani 1 1 d U A .
O2 O 0.42484(12) 0.82877(10) 0.24142(9) 0.0408(7) Uani 1 1 d U A .
O3 O 0.31166(11) 0.97419(10) 0.21288(11) 0.0414(7) Uani 1 1 d U . .
O4 O 0.30456(15) 1.00933(13) 0.13672(12) 0.0633(10) Uani 1 1 d U . .
O5 O 0.42317(11) 0.78404(9) -0.21460(9) 0.0325(6) Uani 1 1 d U . .
O6 O 0.38393(9) 0.82258(9) -0.27916(9) 0.0284(5) Uani 1 1 d U . .
O7 O 0.28624(11) 0.98212(10) -0.23654(9) 0.0339(6) Uani 1 1 d U . .
O8 O 0.30638(11) 1.02219(10) -0.16416(10) 0.0379(7) Uani 1 1 d U . .
O9 O 0.5354(5) 0.7873(8) 0.2668(5) 0.034(3) Uani 0.48(5) 1 d PDU C 1
O10 O 0.4954(5) 0.7951(9) 0.3412(4) 0.044(4) Uani 0.48(5) 1 d PDU C 1
O9A O 0.5302(5) 0.7979(6) 0.2629(3) 0.032(3) Uani 0.52(5) 1 d PDU C 2
O10A O 0.5040(7) 0.7749(10) 0.3394(5) 0.063(4) Uani 0.52(5) 1 d PDU C 2
O11 O 0.69172(11) 0.88663(11) 0.23757(9) 0.0381(6) Uani 1 1 d U B .
O12 O 0.72713(9) 0.92576(10) 0.30382(9) 0.0291(5) Uani 1 1 d U B .
O13 O 0.47077(9) 0.82306(9) 0.64355(9) 0.0259(5) Uani 1 1 d U . .
O14 O 0.51007(10) 0.80661(10) 0.71741(10) 0.0367(6) Uani 1 1 d U . .
O15 O 0.65897(12) 0.91453(14) 0.75843(10) 0.0497(8) Uani 1 1 d U . .
O16 O 0.70841(9) 0.94013(8) 0.69667(9) 0.0255(5) Uani 1 1 d U . .
C55 C 0.0459(4) 0.2786(3) 0.9898(4) 0.057(3) Uani 0.50 1 d PDU . 1
H55 H 0.0150 0.2968 0.9860 0.068 Uiso 0.50 1 calc PR . 1
C56 C 0.5844(5) 0.8615(4) 0.0000(5) 0.076(3) Uani 0.50 1 d PDU . 1
H56A H 0.5519 0.8741 0.0128 0.115 Uiso 0.50 1 calc PR . 1
H56B H 0.5892 0.8731 -0.0351 0.115 Uiso 0.50 1 calc PR . 1
H56C H 0.6119 0.8746 0.0212 0.115 Uiso 0.50 1 calc PR . 1
C57 C 0.6307(7) 0.7800(8) -0.0003(9) 0.157(8) Uani 0.50 1 d PDU . 1
H57A H 0.6247 0.7435 0.0059 0.236 Uiso 0.50 1 calc PR . 1
H57B H 0.6534 0.7936 0.0259 0.236 Uiso 0.50 1 calc PR . 1
H57C H 0.6463 0.7845 -0.0337 0.236 Uiso 0.50 1 calc PR . 1
N13 N 0.5847(3) 0.8064(3) 0.0013(3) 0.055(2) Uani 0.50 1 d PDU . 1
O23 O 0.0425(3) 0.2326(2) 0.9854(3) 0.0628(19) Uani 0.50 1 d PDU . 1
C58 C -0.0049(5) 1.4271(5) 0.2198(5) 0.087(4) Uani 0.50 1 d PDU D 2
H58 H -0.0238 1.3982 0.2308 0.104 Uiso 0.50 1 calc PR D 2
C59 C 0.0669(5) 1.4532(5) 0.1688(5) 0.100(4) Uani 0.50 1 d PDU D 2
H59A H 0.0545 1.4705 0.1383 0.150 Uiso 0.50 1 calc PR D 2
H59B H 0.0987 1.4355 0.1611 0.150 Uiso 0.50 1 calc PR D 2
H59C H 0.0728 1.4786 0.1956 0.150 Uiso 0.50 1 calc PR D 2
C60 C 0.0402(6) 1.3657(5) 0.1663(5) 0.111(5) Uani 0.50 1 d PDU D 2
H60A H 0.0446 1.3418 0.1947 0.166 Uiso 0.50 1 calc PR D 2
H60B H 0.0711 1.3665 0.1458 0.166 Uiso 0.50 1 calc PR D 2
H60C H 0.0118 1.3543 0.1452 0.166 Uiso 0.50 1 calc PR D 2
N14 N 0.0298(4) 1.4165(4) 0.1858(4) 0.077(3) Uani 0.50 1 d PDU D 2
O24 O -0.0175(5) 1.4682(5) 0.2404(5) 0.137(4) Uani 0.50 1 d PDU D 2
C61 C 0.2166(4) 0.9508(5) 0.9800(6) 0.096(4) Uani 0.50 1 d PDU E -1
H61 H 0.2076 0.9859 0.9833 0.115 Uiso 0.50 1 calc PR E -1
C62 C 0.2017(7) 0.8618(5) 0.9834(8) 0.131(6) Uani 0.50 1 d PDU E -1
H62A H 0.2382 0.8626 0.9769 0.197 Uiso 0.50 1 calc PR E -1
H62B H 0.1847 0.8429 0.9561 0.197 Uiso 0.50 1 calc PR E -1
H62C H 0.1953 0.8448 1.0159 0.197 Uiso 0.50 1 calc PR E -1
C63 C 0.1303(5) 0.9226(6) 0.9927(6) 0.105(5) Uani 0.50 1 d PDU E -1
H63A H 0.1250 0.9564 1.0080 0.157 Uiso 0.50 1 calc PR E -1
H63B H 0.1169 0.8961 1.0154 0.157 Uiso 0.50 1 calc PR E -1
H63C H 0.1127 0.9209 0.9600 0.157 Uiso 0.50 1 calc PR E -1
N15 N 0.1821(4) 0.9145(4) 0.9852(5) 0.084(3) Uani 0.50 1 d PDU E -1
O25 O 0.2599(3) 0.9388(4) 0.9711(4) 0.098(3) Uani 0.50 1 d PDU E -1

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 0.0205(2) 0.02267(18) 0.02040(19) -0.00136(13) 0.00180(14) -0.00388(14)
Zn2 0.01789(19) 0.02715(19) 0.01995(19) -0.00121(14) 0.00010(14) 0.00007(14)
Zn3 0.0302(2) 0.02463(19) 0.02047(19) -0.00594(14) -0.00399(15) 0.00772(15)
Zn4 0.0210(2) 0.02359(18) 0.01815(18) -0.00306(13) -0.00176(14) 0.00032(14)
C1 0.033(2) 0.0253(16) 0.0236(16) 0.0021(13) 0.0004(14) -0.0018(14)
C2 0.0234(17) 0.0236(15) 0.0232(16) -0.0034(12) 0.0024(13) 0.0005(12)
C3 0.031(2) 0.0264(16) 0.0246(17) -0.0028(13) 0.0050(14) -0.0012(13)
C4 0.0266(19) 0.0270(16) 0.0293(18) -0.0061(13) 0.0013(14) 0.0037(13)
C5 0.032(2) 0.0317(18) 0.035(2) -0.0106(15) 0.0003(16) 0.0036(15)
C6 0.032(2) 0.0290(17) 0.0258(17) -0.0047(13) -0.0027(14) 0.0082(14)
C7 0.030(2) 0.0283(16) 0.0242(17) -0.0053(13) -0.0037(14) 0.0043(14)
C8 0.0277(19) 0.0269(16) 0.0236(16) -0.0048(13) 0.0003(13) 0.0031(13)
C9 0.041(2) 0.0350(19) 0.0271(18) -0.0057(14) -0.0081(16) 0.0178(16)
C10 0.040(2) 0.0370(19) 0.0197(16) -0.0070(14) -0.0070(14) 0.0256(16)
C11 0.051(3) 0.038(2) 0.0225(17) -0.0050(15) -0.0054(17) 0.0195(18)
C12 0.051(3) 0.0341(19) 0.0277(19) -0.0062(15) -0.0060(17) 0.0207(18)
C13 0.035(2) 0.0307(17) 0.0256(17) -0.0039(14) -0.0063(15) 0.0134(15)
C14 0.030(2) 0.0284(17) 0.0280(17) -0.0032(13) -0.0048(14) 0.0120(14)
C15 0.0288(19) 0.0290(16) 0.0221(16) -0.0012(13) -0.0017(13) 0.0078(14)
C16 0.035(2) 0.0263(16) 0.0209(16) -0.0023(12) 0.0015(14) 0.0097(14)
C17 0.0282(19) 0.0245(15) 0.0232(16) -0.0012(12) 0.0063(13) 0.0061(13)
C18 0.041(2) 0.0313(18) 0.0255(17) -0.0031(14) 0.0017(15) 0.0169(16)
C19 0.041(3) 0.054(3) 0.039(2) -0.0027(19) -0.0119(19) -0.019(2)
C20 0.036(2) 0.045(2) 0.0293(19) 0.0007(16) -0.0089(16) -0.0181(17)
C21 0.036(2) 0.0336(18) 0.0265(18) -0.0023(14) -0.0073(15) -0.0086(15)
C22 0.032(2) 0.0276(16) 0.0252(17) -0.0004(13) -0.0032(14) -0.0056(14)
C23 0.0286(19) 0.0271(16) 0.0208(15) -0.0002(12) -0.0027(13) -0.0011(13)
C24 0.036(2) 0.041(2) 0.0231(17) -0.0002(14) -0.0022(15) -0.0161(16)
C25 0.040(2) 0.055(2) 0.0238(18) -0.0037(16) -0.0017(16) -0.0224(19)
C26 0.041(2) 0.053(2) 0.033(2) 0.0005(18) -0.0017(18) -0.0233(19)
C27 0.040(2) 0.061(3) 0.0219(18) -0.0038(17) -0.0001(16) -0.031(2)
C28 0.032(2) 0.043(2) 0.0265(18) -0.0039(15) 0.0001(15) -0.0171(16)
C29 0.031(2) 0.043(2) 0.0204(16) -0.0034(14) 0.0031(14) -0.0139(16)
C30 0.0246(18) 0.0318(17) 0.0240(16) -0.0029(13) -0.0019(13) -0.0083(13)
C31 0.0196(17) 0.0291(16) 0.0222(16) 0.0024(12) 0.0016(12) -0.0033(13)
C32 0.0251(18) 0.0230(15) 0.0260(17) 0.0038(12) -0.0014(13) -0.0023(13)
C33 0.0290(19) 0.0323(18) 0.0231(17) 0.0004(13) 0.0028(14) -0.0060(14)
C34 0.0253(19) 0.0343(18) 0.0240(17) -0.0026(13) 0.0005(13) -0.0049(14)
C35 0.0269(19) 0.0374(19) 0.0256(18) -0.0055(14) 0.0015(14) -0.0073(15)
C36 0.0284(19) 0.0391(19) 0.0226(17) -0.0030(14) 0.0016(14) -0.0156(15)
C37 0.033(3) 0.033(3) 0.091(5) -0.001(3) 0.028(3) -0.001(2)
C38 0.109(7) 0.110(8) 0.188(9) -0.014(7) 0.049(7) -0.011(6)
C39 0.053(6) 0.070(6) 0.147(8) 0.020(6) -0.007(6) -0.006(5)
N7 0.041(4) 0.046(4) 0.153(6) -0.001(4) 0.031(4) -0.006(3)
O17 0.016(3) 0.040(3) 0.054(5) 0.018(3) -0.003(3) 0.002(2)
C37A 0.021(5) 0.041(5) 0.050(6) 0.004(5) 0.009(4) -0.005(4)
C38A 0.070(9) 0.074(9) 0.094(10) 0.005(8) 0.022(8) 0.006(7)
C39A 0.038(7) 0.051(7) 0.107(9) -0.009(7) -0.004(7) -0.016(6)
N7A 0.036(6) 0.046(7) 0.103(8) -0.010(6) 0.022(6) 0.008(5)
O17A 0.029(6) 0.039(6) 0.043(7) 0.002(6) 0.001(5) -0.012(5)
C40 0.053(4) 0.077(4) 0.049(3) -0.002(3) -0.003(3) -0.002(3)
C41 0.179(8) 0.121(7) 0.106(6) 0.024(6) -0.021(6) 0.009(6)
C42 0.164(8) 0.197(9) 0.117(7) -0.058(7) 0.041(6) 0.013(7)
N8 0.073(4) 0.104(4) 0.055(3) -0.016(3) 0.004(3) -0.015(3)
O18 0.061(3) 0.032(2) 0.0192(16) -0.0044(13) 0.0036(16) -0.003(2)
C40A 0.086(8) 0.089(8) 0.080(8) -0.002(7) 0.001(7) -0.005(7)
C41A 0.133(14) 0.127(14) 0.133(14) -0.001(9) -0.004(9) -0.002(9)
C42A 0.17(2) 0.17(2) 0.17(2) -0.002(10) 0.000(10) 0.002(10)
N8A 0.117(10) 0.117(10) 0.111(10) -0.002(8) -0.002(8) -0.007(8)
O18A 0.051(8) 0.048(8) 0.034(8) -0.012(6) 0.009(6) -0.011(7)
C43 0.046(4) 0.037(3) 0.046(3) -0.014(3) 0.003(3) -0.014(3)
C44 0.056(5) 0.067(5) 0.097(6) -0.027(4) -0.003(4) -0.022(4)
C45 0.074(5) 0.040(4) 0.100(6) -0.002(4) 0.019(4) -0.003(3)
N9 0.055(4) 0.046(3) 0.073(4) -0.014(3) 0.000(3) -0.016(3)
O19 0.032(3) 0.032(3) 0.024(3) -0.005(2) -0.0080(19) -0.009(2)
C43A 0.045(6) 0.047(6) 0.038(6) -0.004(5) -0.002(5) -0.005(6)
C44A 0.070(9) 0.065(8) 0.073(9) -0.017(7) -0.001(7) 0.006(7)
C45A 0.089(9) 0.073(9) 0.088(9) -0.022(7) 0.004(8) -0.008(8)
N9A 0.060(7) 0.052(6) 0.052(6) -0.017(5) 0.013(5) -0.020(5)
O19A 0.036(6) 0.033(5) 0.036(6) 0.009(4) -0.009(4) 0.005(4)
C46 0.028(3) 0.035(3) 0.048(3) 0.000(2) -0.003(2) -0.003(2)
C47 0.045(4) 0.066(4) 0.090(5) -0.001(4) 0.023(4) -0.007(3)
C48 0.040(4) 0.062(5) 0.070(5) -0.020(4) 0.009(3) -0.018(4)
N10 0.032(3) 0.045(3) 0.058(3) -0.005(2) 0.000(2) -0.002(2)
O20 0.038(3) 0.041(4) 0.032(4) -0.009(3) -0.009(3) 0.001(3)
C46A 0.057(7) 0.071(7) 0.065(7) 0.008(6) -0.005(6) -0.004(6)
C47A 0.119(11) 0.122(11) 0.129(11) 0.006(9) -0.016(9) -0.007(9)
C48A 0.094(13) 0.091(13) 0.086(12) -0.005(9) -0.008(9) -0.009(9)
N10A 0.073(8) 0.103(8) 0.077(8) 0.010(7) -0.025(7) -0.011(7)
O20A 0.023(5) 0.032(7) 0.025(6) 0.004(5) -0.005(4) 0.006(4)
C49 0.057(4) 0.047(4) 0.039(3) 0.002(3) 0.001(3) 0.013(3)
C50 0.142(8) 0.125(7) 0.083(6) 0.032(6) -0.016(6) 0.019(6)
C51 0.089(6) 0.088(6) 0.073(5) -0.013(5) 0.010(5) -0.010(5)
N11 0.077(5) 0.083(4) 0.042(3) 0.010(3) -0.001(3) -0.015(4)
O21 0.043(3) 0.039(3) 0.024(2) -0.010(2) -0.0052(18) -0.001(3)
C49A 0.082(7) 0.081(7) 0.061(6) 0.001(6) 0.001(6) -0.002(6)
C50A 0.103(10) 0.099(10) 0.116(11) 0.005(8) -0.004(8) -0.004(8)
C51A 0.133(11) 0.128(11) 0.119(11) -0.004(9) -0.008(8) -0.006(9)
N11A 0.101(8) 0.102(8) 0.090(8) 0.010(7) 0.005(7) 0.000(7)
O21A 0.045(5) 0.038(6) 0.022(4) -0.016(4) -0.002(4) -0.001(5)
C52 0.045(4) 0.028(3) 0.075(4) 0.008(3) -0.008(3) 0.001(3)
C53 0.065(6) 0.048(4) 0.096(6) -0.004(4) 0.015(5) 0.010(4)
C54 0.090(6) 0.058(5) 0.122(7) 0.021(5) -0.021(6) 0.002(4)
N12 0.044(4) 0.032(3) 0.106(5) 0.019(3) -0.003(4) 0.003(3)
O22 0.041(3) 0.020(3) 0.050(4) -0.002(3) 0.005(4) 0.006(2)
C52A 0.049(6) 0.033(5) 0.057(6) 0.004(5) 0.008(5) 0.005(5)
C53A 0.058(8) 0.049(8) 0.083(9) 0.015(7) -0.004(7) -0.007(7)
C54A 0.102(10) 0.072(9) 0.100(10) 0.005(8) 0.001(8) 0.015(8)
N12A 0.066(8) 0.055(7) 0.085(8) 0.011(6) 0.018(7) 0.006(6)
O22A 0.035(5) 0.026(5) 0.037(6) 0.008(5) -0.005(6) 0.003(4)
N1 0.043(2) 0.0422(18) 0.0312(17) -0.0048(14) -0.0025(14) 0.0163(15)
N2 0.042(2) 0.074(3) 0.0320(18) -0.0033(17) 0.0007(15) 0.0322(19)
N3 0.059(3) 0.086(3) 0.0302(18) -0.0055(18) -0.0063(17) 0.047(2)
N4 0.074(3) 0.075(3) 0.041(2) 0.000(2) 0.003(2) -0.038(2)
N5 0.082(3) 0.071(3) 0.034(2) -0.0009(18) 0.004(2) -0.044(2)
N6 0.045(2) 0.066(2) 0.0327(18) 0.0004(16) 0.0015(16) -0.0293(18)
O1 0.0223(12) 0.0243(11) 0.0244(11) -0.0002(9) 0.0005(9) 0.0003(9)
O2 0.066(2) 0.0341(14) 0.0219(13) -0.0028(10) 0.0023(12) 0.0077(13)
O3 0.0455(18) 0.0369(14) 0.0416(16) 0.0004(12) 0.0165(13) 0.0138(12)
O4 0.091(3) 0.0557(19) 0.0427(18) -0.0101(15) -0.0042(17) 0.0479(19)
O5 0.0433(16) 0.0312(13) 0.0231(12) -0.0001(10) 0.0036(11) 0.0184(11)
O6 0.0308(14) 0.0301(12) 0.0244(12) -0.0015(10) 0.0007(10) 0.0091(10)
O7 0.0375(16) 0.0396(14) 0.0246(13) -0.0057(10) -0.0078(11) 0.0177(12)
O8 0.0444(17) 0.0306(13) 0.0387(15) -0.0089(11) -0.0169(12) 0.0163(12)
O9 0.034(5) 0.026(6) 0.042(4) 0.001(3) -0.006(4) -0.012(4)
O10 0.039(5) 0.057(7) 0.035(4) 0.001(4) -0.001(3) -0.032(4)
O9A 0.040(4) 0.020(5) 0.037(4) 0.003(3) -0.026(3) -0.006(3)
O10A 0.048(5) 0.074(8) 0.068(5) -0.009(5) -0.003(4) -0.035(6)
O11 0.0449(17) 0.0445(15) 0.0249(13) -0.0087(11) 0.0007(11) -0.0159(13)
O12 0.0286(14) 0.0361(13) 0.0226(12) -0.0026(10) 0.0007(10) -0.0113(10)
O13 0.0211(12) 0.0296(12) 0.0269(12) 0.0057(9) -0.0023(9) -0.0037(9)
O14 0.0376(15) 0.0428(15) 0.0298(14) 0.0138(11) -0.0111(12) -0.0169(12)
O15 0.0396(18) 0.087(2) 0.0230(14) -0.0067(14) 0.0014(12) -0.0251(16)
O16 0.0239(13) 0.0254(11) 0.0271(12) -0.0045(9) 0.0002(10) -0.0050(9)
C55 0.064(6) 0.042(4) 0.065(5) 0.002(4) 0.012(5) 0.023(4)
C56 0.075(7) 0.081(7) 0.072(6) -0.002(5) 0.016(5) -0.012(6)
C57 0.151(11) 0.151(11) 0.170(11) 0.016(8) 0.009(9) -0.001(9)
N13 0.044(4) 0.057(4) 0.065(5) 0.004(4) 0.011(4) -0.001(4)
O23 0.051(4) 0.045(3) 0.093(5) -0.001(3) -0.013(4) 0.018(3)
C58 0.073(7) 0.072(6) 0.115(8) 0.027(6) -0.009(6) -0.007(6)
C59 0.078(7) 0.115(8) 0.106(8) 0.050(7) -0.020(6) -0.026(6)
C60 0.124(9) 0.109(8) 0.100(8) 0.036(7) -0.024(7) -0.027(7)
N14 0.069(6) 0.079(5) 0.083(6) 0.033(5) -0.012(5) -0.008(5)
O24 0.111(8) 0.126(7) 0.173(8) -0.028(7) 0.012(6) -0.004(6)
C61 0.094(8) 0.079(7) 0.114(8) 0.022(6) -0.001(7) 0.003(6)
C62 0.137(10) 0.108(9) 0.150(10) -0.023(8) 0.000(8) 0.003(8)
C63 0.105(9) 0.105(8) 0.104(8) -0.009(7) -0.005(7) -0.018(7)
N15 0.075(6) 0.075(6) 0.102(6) 0.000(5) -0.008(5) 0.005(5)
O25 0.035(4) 0.117(6) 0.143(7) 0.061(5) 0.029(4) 0.037(4)

_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 O5 1.933(2) 7_576 ?
Zn1 O9 1.945(10) . ?
Zn1 O9A 1.953(9) . ?
Zn1 O14 2.018(2) 7_575 ?
Zn1 O1 2.072(2) . ?
Zn1 O2 2.333(3) . ?
Zn1 C1 2.528(3) . ?
Zn2 O13 2.029(2) 7_575 ?
Zn2 O17A 2.04(2) . ?
Zn2 O17 2.060(9) . ?
Zn2 O19A 2.064(11) . ?
Zn2 O18 2.083(4) . ?
Zn2 O18A 2.109(15) . ?
Zn2 O6 2.121(2) 7_576 ?
Zn2 O19 2.127(5) . ?
Zn2 O1 2.200(2) . ?
Zn3 O22 2.013(8) . ?
Zn3 O8 2.031(2) 5_675 ?
Zn3 O21 2.074(5) . ?
Zn3 O21A 2.087(10) . ?
Zn3 O11 2.094(3) . ?
Zn3 O20 2.122(9) . ?
Zn3 O22A 2.148(19) . ?
Zn3 O20A 2.16(2) . ?
Zn3 O16 2.223(2) 8_755 ?
Zn4 O3 1.917(3) 4_575 ?
Zn4 O12 1.938(2) . ?
Zn4 O7 2.019(2) 5_675 ?
Zn4 O16 2.041(2) 8_755 ?
Zn4 O15 2.430(3) 8_755 ?
Zn4 C35 2.564(4) 8_755 ?
C1 O2 1.232(4) . ?
C1 O1 1.285(4) . ?
C1 C2 1.502(5) . ?
C2 C8 1.384(5) . ?
C2 C3 1.391(5) . ?
C3 C4 1.385(5) . ?
C3 H3 0.9500 . ?
C4 C6 1.398(5) . ?
C4 C5 1.489(5) . ?
C5 O4 1.223(5) . ?
C5 O3 1.278(5) . ?
C6 C7 1.386(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.397(5) . ?
C7 N1 1.451(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.350(5) . ?
C9 N1 1.368(5) . ?
C9 H9 0.9500 . ?
C10 N3 1.353(5) . ?
C10 C11 1.443(5) . ?
C11 C12 1.388(5) . ?
C11 C18 1.393(5) . ?
C12 C13 1.390(5) . ?
C12 H12 0.9500 . ?
C13 C15 1.381(5) . ?
C13 C14 1.498(5) . ?
C14 O8 1.255(4) . ?
C14 O7 1.256(4) . ?
C15 C16 1.399(5) . ?
C15 H15 0.9500 . ?
C16 C18 1.377(5) . ?
C16 C17 1.505(4) . ?
C17 O6 1.249(4) . ?
C17 O5 1.255(4) . ?
C18 H18 0.9500 . ?
C19 O9 1.235(10) . ?
C19 O10A 1.252(10) . ?
C19 O10 1.263(10) . ?
C19 O9A 1.287(9) . ?
C19 C20 1.510(5) . ?
C20 C21 1.381(5) . ?
C20 C26 1.382(5) . ?
C21 C22 1.387(5) . ?
C21 H21 0.9500 . ?
C22 C24 1.389(5) . ?
C22 C23 1.493(5) . ?
C23 O11 1.235(4) . ?
C23 O12 1.264(4) . ?
C24 C25 1.396(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(5) . ?
C25 C27 1.446(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.350(5) . ?
C27 N4 1.362(5) . ?
C28 N6 1.333(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(5) . ?
C29 C36 1.405(5) . ?
C29 N6 1.445(5) . ?
C30 C31 1.390(4) . ?
C30 H30 0.9500 . ?
C31 C33 1.382(5) . ?
C31 C32 1.505(5) . ?
C32 O13 1.252(4) . ?
C32 O14 1.254(4) . ?
C33 C34 1.407(5) . ?
C33 H33 0.9500 . ?
C34 C36 1.379(5) . ?
C34 C35 1.480(5) . ?
C35 O15 1.223(4) . ?
C35 O16 1.293(4) . ?
C35 Zn4 2.564(3) 8_756 ?
C36 H36 0.9500 . ?
C37 O17 1.241(11) . ?
C37 N7 1.325(8) . ?
C37 H37 0.9500 . ?
C38 N7 1.432(11) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 N7 1.450(10) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C37A O17A 1.224(14) . ?
C37A N7A 1.323(12) . ?
C37A H37A 0.9500 . ?
C38A N7A 1.459(13) . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A N7A 1.417(13) . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40 O18 1.203(7) . ?
C40 N8 1.333(7) . ?
C40 H40 0.9500 . ?
C41 N8 1.475(9) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 N8 1.435(9) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C40A O18A 1.224(14) . ?
C40A N8A 1.307(14) . ?
C40A H40A 0.9500 . ?
C41A N8A 1.479(14) . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C42A N8A 1.455(14) . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C43 O19 1.251(8) . ?
C43 N9 1.325(7) . ?
C43 H43 0.9500 . ?
C44 N9 1.461(8) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 N9 1.473(9) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C43A O19A 1.190(12) . ?
C43A N9A 1.327(12) . ?
C43A H43A 0.9500 . ?
C44A N9A 1.460(13) . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C45A N9A 1.480(13) . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
C46 O20 1.236(11) . ?
C46 N10 1.341(6) . ?
C46 H46 0.9500 . ?
C47 N10 1.467(7) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 N10 1.438(9) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C46A O20A 1.199(14) . ?
C46A N10A 1.326(12) . ?
C46A H46A 0.9500 . ?
C47A N10A 1.509(13) . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C48A N10A 1.440(14) . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
C49 O21 1.198(8) . ?
C49 N11 1.311(9) . ?
C49 H49 0.9500 . ?
C50 N11 1.462(10) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 N11 1.458(11) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C49A O21A 1.190(13) . ?
C49A N11A 1.332(13) . ?
C49A H49A 0.9500 . ?
C50A N11A 1.467(14) . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 0.9800 . ?
C51A N11A 1.483(14) . ?
C51A H51D 0.9800 . ?
C51A H51E 0.9800 . ?
C51A H51F 0.9800 . ?
C52 O22 1.226(9) . ?
C52 N12 1.324(8) . ?
C52 H52 0.9500 . ?
C53 N12 1.446(10) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 N12 1.424(9) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C52A O22A 1.223(13) . ?
C52A N12A 1.320(12) . ?
C52A H52A 0.9500 . ?
C53A N12A 1.437(13) . ?
C53A H53D 0.9800 . ?
C53A H53E 0.9800 . ?
C53A H53F 0.9800 . ?
C54A N12A 1.441(13) . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
N1 N2 1.350(5) . ?
N2 N3 1.309(5) . ?
N4 N5 1.309(5) . ?
N5 N6 1.363(5) . ?
O3 Zn4 1.917(3) 4_475 ?
O5 Zn1 1.933(2) 7_575 ?
O6 Zn2 2.121(2) 7_575 ?
O7 Zn4 2.019(2) 5_675 ?
O8 Zn3 2.031(2) 5_675 ?
O13 Zn2 2.029(2) 7_576 ?
O14 Zn1 2.018(2) 7_576 ?
O15 Zn4 2.430(3) 8_756 ?
O16 Zn4 2.041(2) 8_756 ?
O16 Zn3 2.223(2) 8_756 ?
C55 O23 1.210(9) . ?
C55 N13 1.279(13) 6_556 ?
C55 H55 0.9500 . ?
C56 N13 1.438(11) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 N13 1.400(13) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
N13 C55 1.279(13) 6_666 ?
C58 O24 1.249(11) . ?
C58 N14 1.312(11) . ?
C58 H58 0.9500 . ?
C59 N14 1.443(11) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 N14 1.449(12) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 O25 1.210(11) . ?
C61 N15 1.324(11) . ?
C61 H61 0.9500 . ?
C62 N15 1.471(12) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 N15 1.401(12) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?

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
O5 Zn1 O9 131.6(5) 7_576 . ?
O5 Zn1 O9A 135.6(3) 7_576 . ?
O9 Zn1 O9A 9.6(9) . . ?
O5 Zn1 O14 97.57(12) 7_576 7_575 ?
O9 Zn1 O14 92.2(6) . 7_575 ?
O9A Zn1 O14 99.4(5) . 7_575 ?
O5 Zn1 O1 110.17(10) 7_576 . ?
O9 Zn1 O1 116.1(6) . . ?
O9A Zn1 O1 108.8(4) . . ?
O14 Zn1 O1 94.92(10) 7_575 . ?
O5 Zn1 O2 95.40(11) 7_576 . ?
O9 Zn1 O2 95.9(7) . . ?
O9A Zn1 O2 86.7(6) . . ?
O14 Zn1 O2 154.02(10) 7_575 . ?
O1 Zn1 O2 59.39(9) . . ?
O5 Zn1 C1 106.00(12) 7_576 . ?
O9 Zn1 C1 106.5(7) . . ?
O9A Zn1 C1 97.0(5) . . ?
O14 Zn1 C1 125.08(11) 7_575 . ?
O1 Zn1 C1 30.45(10) . . ?
O2 Zn1 C1 29.02(10) . . ?
O13 Zn2 O17A 172.0(9) 7_575 . ?
O13 Zn2 O17 171.7(4) 7_575 . ?
O17A Zn2 O17 8.0(8) . . ?
O13 Zn2 O19A 96.6(5) 7_575 . ?
O17A Zn2 O19A 91.2(10) . . ?
O17 Zn2 O19A 88.8(6) . . ?
O13 Zn2 O18 89.4(2) 7_575 . ?
O17A Zn2 O18 93.2(6) . . ?
O17 Zn2 O18 85.2(3) . . ?
O19A Zn2 O18 80.5(4) . . ?
O13 Zn2 O18A 91.7(11) 7_575 . ?
O17A Zn2 O18A 92.2(12) . . ?
O17 Zn2 O18A 84.2(11) . . ?
O19A Zn2 O18A 69.6(8) . . ?
O18 Zn2 O18A 11.0(7) . . ?
O13 Zn2 O6 95.37(10) 7_575 7_576 ?
O17A Zn2 O6 83.2(7) . 7_576 ?
O17 Zn2 O6 90.9(3) . 7_576 ?
O19A Zn2 O6 90.5(4) . 7_576 ?
O18 Zn2 O6 170.31(17) . 7_576 ?
O18A Zn2 O6 159.5(8) . 7_576 ?
O13 Zn2 O19 88.42(19) 7_575 . ?
O17A Zn2 O19 99.0(10) . . ?
O17 Zn2 O19 98.0(5) . . ?
O19A Zn2 O19 13.4(3) . . ?
O18 Zn2 O19 91.0(2) . . ?
O18A Zn2 O19 80.3(7) . . ?
O6 Zn2 O19 80.74(17) 7_576 . ?
O13 Zn2 O1 85.43(9) 7_575 . ?
O17A Zn2 O1 87.0(10) . . ?
O17 Zn2 O1 88.5(5) . . ?
O19A Zn2 O1 172.4(3) . . ?
O18 Zn2 O1 92.21(15) . . ?
O18A Zn2 O1 103.1(7) . . ?
O6 Zn2 O1 96.55(9) 7_576 . ?
O19 Zn2 O1 173.02(17) . . ?
O22 Zn3 O8 171.4(3) . 5_675 ?
O22 Zn3 O21 79.1(3) . . ?
O8 Zn3 O21 94.08(18) 5_675 . ?
O22 Zn3 O21A 92.5(4) . . ?
O8 Zn3 O21A 80.3(4) 5_675 . ?
O21 Zn3 O21A 14.2(3) . . ?
O22 Zn3 O11 91.6(3) . . ?
O8 Zn3 O11 96.10(12) 5_675 . ?
O21 Zn3 O11 165.16(19) . . ?
O21A Zn3 O11 172.0(5) . . ?
O22 Zn3 O20 96.1(5) . . ?
O8 Zn3 O20 88.4(3) 5_675 . ?
O21 Zn3 O20 85.0(3) . . ?
O21A Zn3 O20 88.2(5) . . ?
O11 Zn3 O20 84.6(3) . . ?
O22 Zn3 O22A 10.2(5) . . ?
O8 Zn3 O22A 172.5(7) 5_675 . ?
O21 Zn3 O22A 89.1(4) . . ?
O21A Zn3 O22A 102.4(6) . . ?
O11 Zn3 O22A 82.1(5) . . ?
O20 Zn3 O22A 98.7(8) . . ?
O22 Zn3 O20A 90.4(8) . . ?
O8 Zn3 O20A 94.8(7) 5_675 . ?
O21 Zn3 O20A 90.3(7) . . ?
O21A Zn3 O20A 95.0(7) . . ?
O11 Zn3 O20A 78.2(6) . . ?
O20 Zn3 O20A 8.7(8) . . ?
O22A Zn3 O20A 92.0(10) . . ?
O22 Zn3 O16 89.8(4) . 8_755 ?
O8 Zn3 O16 85.82(10) 5_675 8_755 ?
O21 Zn3 O16 96.8(2) . 8_755 ?
O21A Zn3 O16 92.2(4) . 8_755 ?
O11 Zn3 O16 94.66(10) . 8_755 ?
O20 Zn3 O16 174.0(3) . 8_755 ?
O22A Zn3 O16 87.0(8) . 8_755 ?
O20A Zn3 O16 172.8(6) . 8_755 ?
O3 Zn4 O12 128.10(12) 4_575 . ?
O3 Zn4 O7 95.67(12) 4_575 5_675 ?
O12 Zn4 O7 99.00(12) . 5_675 ?
O3 Zn4 O16 113.54(12) 4_575 8_755 ?
O12 Zn4 O16 113.01(10) . 8_755 ?
O7 Zn4 O16 98.49(10) 5_675 8_755 ?
O3 Zn4 O15 90.23(13) 4_575 8_755 ?
O12 Zn4 O15 95.62(12) . 8_755 ?
O7 Zn4 O15 155.86(10) 5_675 8_755 ?
O16 Zn4 O15 57.92(9) 8_755 8_755 ?
O3 Zn4 C35 100.42(13) 4_575 8_755 ?
O12 Zn4 C35 108.59(12) . 8_755 ?
O7 Zn4 C35 127.78(11) 5_675 8_755 ?
O16 Zn4 C35 29.97(10) 8_755 8_755 ?
O15 Zn4 C35 28.20(10) 8_755 8_755 ?
O2 C1 O1 121.2(3) . . ?
O2 C1 C2 120.2(3) . . ?
O1 C1 C2 118.5(3) . . ?
O2 C1 Zn1 66.7(2) . . ?
O1 C1 Zn1 54.79(16) . . ?
C2 C1 Zn1 169.7(3) . . ?
C8 C2 C3 120.7(3) . . ?
C8 C2 C1 120.7(3) . . ?
C3 C2 C1 118.6(3) . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C6 119.2(3) . . ?
C3 C4 C5 121.1(3) . . ?
C6 C4 C5 119.7(3) . . ?
O4 C5 O3 124.6(4) . . ?
O4 C5 C4 120.6(3) . . ?
O3 C5 C4 114.9(3) . . ?
C7 C6 C4 119.4(3) . . ?
C7 C6 H6 120.3 . . ?
C4 C6 H6 120.3 . . ?
C6 C7 C8 121.7(3) . . ?
C6 C7 N1 119.1(3) . . ?
C8 C7 N1 119.2(3) . . ?
C2 C8 C7 118.2(3) . . ?
C2 C8 H8 120.9 . . ?
C7 C8 H8 120.9 . . ?
C10 C9 N1 104.9(3) . . ?
C10 C9 H9 127.6 . . ?
N1 C9 H9 127.6 . . ?
C9 C10 N3 109.5(3) . . ?
C9 C10 C11 128.1(3) . . ?
N3 C10 C11 122.4(3) . . ?
C12 C11 C18 120.3(3) . . ?
C12 C11 C10 120.1(3) . . ?
C18 C11 C10 119.6(3) . . ?
C11 C12 C13 119.4(3) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C15 C13 C12 120.5(3) . . ?
C15 C13 C14 120.9(3) . . ?
C12 C13 C14 118.5(3) . . ?
O8 C14 O7 126.2(3) . . ?
O8 C14 C13 117.2(3) . . ?
O7 C14 C13 116.6(3) . . ?
C13 C15 C16 119.7(3) . . ?
C13 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C18 C16 C15 120.1(3) . . ?
C18 C16 C17 118.5(3) . . ?
C15 C16 C17 121.4(3) . . ?
O6 C17 O5 126.1(3) . . ?
O6 C17 C16 119.1(3) . . ?
O5 C17 C16 114.7(3) . . ?
C16 C18 C11 119.9(3) . . ?
C16 C18 H18 120.1 . . ?
C11 C18 H18 120.1 . . ?
O9 C19 O10A 115.9(9) . . ?
O9 C19 O10 127.0(8) . . ?
O10A C19 O10 26.5(7) . . ?
O9 C19 O9A 14.7(13) . . ?
O10A C19 O9A 121.4(8) . . ?
O10 C19 O9A 124.8(9) . . ?
O9 C19 C20 116.5(6) . . ?
O10A C19 C20 123.4(7) . . ?
O10 C19 C20 116.2(7) . . ?
O9A C19 C20 114.8(6) . . ?
C21 C20 C26 120.3(3) . . ?
C21 C20 C19 120.2(3) . . ?
C26 C20 C19 119.5(4) . . ?
C20 C21 C22 120.5(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C24 119.5(3) . . ?
C21 C22 C23 121.5(3) . . ?
C24 C22 C23 118.8(3) . . ?
O11 C23 O12 126.2(3) . . ?
O11 C23 C22 118.2(3) . . ?
O12 C23 C22 115.6(3) . . ?
C22 C24 C25 119.7(3) . . ?
C22 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 120.3(4) . . ?
C26 C25 C27 121.0(4) . . ?
C24 C25 C27 118.6(3) . . ?
C25 C26 C20 119.7(4) . . ?
C25 C26 H26 120.2 . . ?
C20 C26 H26 120.2 . . ?
C28 C27 N4 108.4(3) . . ?
C28 C27 C25 130.0(4) . . ?
N4 C27 C25 121.5(4) . . ?
N6 C28 C27 106.0(3) . . ?
N6 C28 H28 127.0 . . ?
C27 C28 H28 127.0 . . ?
C30 C29 C36 120.1(3) . . ?
C30 C29 N6 120.3(3) . . ?
C36 C29 N6 119.6(3) . . ?
C29 C30 C31 119.7(3) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C33 C31 C30 120.4(3) . . ?
C33 C31 C32 120.1(3) . . ?
C30 C31 C32 119.5(3) . . ?
O13 C32 O14 127.4(3) . . ?
O13 C32 C31 117.0(3) . . ?
O14 C32 C31 115.5(3) . . ?
C31 C33 C34 120.1(3) . . ?
C31 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C36 C34 C33 119.7(3) . . ?
C36 C34 C35 121.1(3) . . ?
C33 C34 C35 119.2(3) . . ?
O15 C35 O16 121.1(3) . . ?
O15 C35 C34 121.2(3) . . ?
O16 C35 C34 117.7(3) . . ?
O15 C35 Zn4 69.8(2) . 8_756 ?
O16 C35 Zn4 52.03(16) . 8_756 ?
C34 C35 Zn4 165.4(3) . 8_756 ?
C34 C36 C29 120.0(3) . . ?
C34 C36 H36 120.0 . . ?
C29 C36 H36 120.0 . . ?
O17 C37 N7 121.4(8) . . ?
O17 C37 H37 119.3 . . ?
N7 C37 H37 119.3 . . ?
C37 N7 C38 124.0(10) . . ?
C37 N7 C39 120.5(9) . . ?
C38 N7 C39 115.4(10) . . ?
C37 O17 Zn2 127.6(7) . . ?
O17A C37A N7A 126.5(16) . . ?
O17A C37A H37A 116.8 . . ?
N7A C37A H37A 116.8 . . ?
N7A C38A H38D 109.5 . . ?
N7A C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
N7A C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
N7A C39A H39D 109.5 . . ?
N7A C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
N7A C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C37A N7A C39A 130.9(15) . . ?
C37A N7A C38A 119.6(13) . . ?
C39A N7A C38A 109.4(13) . . ?
C37A O17A Zn2 125.7(18) . . ?
O18 C40 N8 126.9(7) . . ?
O18 C40 H40 116.6 . . ?
N8 C40 H40 116.6 . . ?
C40 N8 C42 122.1(8) . . ?
C40 N8 C41 123.1(7) . . ?
C42 N8 C41 114.8(8) . . ?
C40 O18 Zn2 124.5(4) . . ?
O18A C40A N8A 141(3) . . ?
O18A C40A H40A 109.7 . . ?
N8A C40A H40A 109.7 . . ?
N8A C41A H41D 109.5 . . ?
N8A C41A H41E 109.5 . . ?
H41D C41A H41E 109.5 . . ?
N8A C41A H41F 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
N8A C42A H42D 109.5 . . ?
N8A C42A H42E 109.5 . . ?
H42D C42A H42E 109.5 . . ?
N8A C42A H42F 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C40A N8A C42A 120.8(19) . . ?
C40A N8A C41A 127(2) . . ?
C42A N8A C41A 112.2(18) . . ?
C40A O18A Zn2 118.1(16) . . ?
O19 C43 N9 127.8(7) . . ?
O19 C43 H43 116.1 . . ?
N9 C43 H43 116.1 . . ?
C43 N9 C44 121.6(7) . . ?
C43 N9 C45 121.6(6) . . ?
C44 N9 C45 116.7(6) . . ?
C43 O19 Zn2 116.5(4) . . ?
O19A C43A N9A 127.5(14) . . ?
O19A C43A H43A 116.3 . . ?
N9A C43A H43A 116.3 . . ?
N9A C44A H44D 109.5 . . ?
N9A C44A H44E 109.5 . . ?
H44D C44A H44E 109.5 . . ?
N9A C44A H44F 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
N9A C45A H45D 109.5 . . ?
N9A C45A H45E 109.5 . . ?
H45D C45A H45E 109.5 . . ?
N9A C45A H45F 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C43A N9A C44A 115.4(12) . . ?
C43A N9A C45A 126.2(14) . . ?
C44A N9A C45A 118.2(13) . . ?
C43A O19A Zn2 118.9(10) . . ?
O20 C46 N10 124.5(7) . . ?
O20 C46 H46 117.8 . . ?
N10 C46 H46 117.8 . . ?
C46 N10 C48 121.2(6) . . ?
C46 N10 C47 119.0(5) . . ?
C48 N10 C47 118.9(6) . . ?
C46 O20 Zn3 113.8(6) . . ?
O20A C46A N10A 129.6(19) . . ?
O20A C46A H46A 115.2 . . ?
N10A C46A H46A 115.2 . . ?
N10A C47A H47D 109.5 . . ?
N10A C47A H47E 109.5 . . ?
H47D C47A H47E 109.5 . . ?
N10A C47A H47F 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
N10A C48A H48D 109.5 . . ?
N10A C48A H48E 109.5 . . ?
H48D C48A H48E 109.5 . . ?
N10A C48A H48F 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C46A N10A C48A 125.3(17) . . ?
C46A N10A C47A 118.7(16) . . ?
C48A N10A C47A 113.9(16) . . ?
C46A O20A Zn3 134.5(19) . . ?
O21 C49 N11 123.6(8) . . ?
O21 C49 H49 118.2 . . ?
N11 C49 H49 118.2 . . ?
C49 N11 C51 121.8(8) . . ?
C49 N11 C50 126.5(10) . . ?
C51 N11 C50 109.9(8) . . ?
C49 O21 Zn3 129.2(6) . . ?
O21A C49A N11A 127.3(18) . . ?
O21A C49A H49A 116.3 . . ?
N11A C49A H49A 116.3 . . ?
N11A C50A H50D 109.5 . . ?
N11A C50A H50E 109.5 . . ?
H50D C50A H50E 109.5 . . ?
N11A C50A H50F 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
N11A C51A H51D 109.5 . . ?
N11A C51A H51E 109.5 . . ?
H51D C51A H51E 109.5 . . ?
N11A C51A H51F 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
C49A N11A C50A 125.6(17) . . ?
C49A N11A C51A 121.5(18) . . ?
C50A N11A C51A 109.8(16) . . ?
C49A O21A Zn3 134.3(13) . . ?
O22 C52 N12 123.7(8) . . ?
O22 C52 H52 118.1 . . ?
N12 C52 H52 118.1 . . ?
C52 N12 C54 121.1(8) . . ?
C52 N12 C53 120.2(8) . . ?
C54 N12 C53 118.6(8) . . ?
C52 O22 Zn3 128.5(7) . . ?
O22A C52A N12A 124.8(15) . . ?
O22A C52A H52A 117.6 . . ?
N12A C52A H52A 117.6 . . ?
N12A C53A H53D 109.5 . . ?
N12A C53A H53E 109.5 . . ?
H53D C53A H53E 109.5 . . ?
N12A C53A H53F 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
N12A C54A H54D 109.5 . . ?
N12A C54A H54E 109.5 . . ?
H54D C54A H54E 109.5 . . ?
N12A C54A H54F 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C52A N12A C53A 118.8(14) . . ?
C52A N12A C54A 124.0(15) . . ?
C53A N12A C54A 117.2(14) . . ?
C52A O22A Zn3 121.6(13) . . ?
N2 N1 C9 109.2(3) . . ?
N2 N1 C7 121.9(3) . . ?
C9 N1 C7 128.9(3) . . ?
N3 N2 N1 108.1(3) . . ?
N2 N3 C10 108.4(3) . . ?
N5 N4 C27 108.3(4) . . ?
N4 N5 N6 107.3(3) . . ?
C28 N6 N5 109.6(3) . . ?
C28 N6 C29 129.8(3) . . ?
N5 N6 C29 120.6(3) . . ?
C1 O1 Zn1 94.8(2) . . ?
C1 O1 Zn2 128.2(2) . . ?
Zn1 O1 Zn2 105.12(10) . . ?
C1 O2 Zn1 84.3(2) . . ?
C5 O3 Zn4 113.3(2) . 4_475 ?
C17 O5 Zn1 122.6(2) . 7_575 ?
C17 O6 Zn2 140.1(2) . 7_575 ?
C14 O7 Zn4 127.4(2) . 5_675 ?
C14 O8 Zn3 136.0(2) . 5_675 ?
C19 O9 Zn1 109.7(7) . . ?
C19 O9A Zn1 106.9(6) . . ?
C23 O11 Zn3 143.0(2) . . ?
C23 O12 Zn4 120.8(2) . . ?
C32 O13 Zn2 132.3(2) . 7_576 ?
C32 O14 Zn1 129.1(2) . 7_576 ?
C35 O15 Zn4 82.0(2) . 8_756 ?
C35 O16 Zn4 98.0(2) . 8_756 ?
C35 O16 Zn3 129.4(2) . 8_756 ?
Zn4 O16 Zn3 103.27(10) 8_756 8_756 ?
O23 C55 N13 129.9(10) . 6_556 ?
O23 C55 H55 115.0 . . ?
N13 C55 H55 115.0 6_556 . ?
C55 N13 C57 115.0(12) 6_666 . ?
C55 N13 C56 124.7(9) 6_666 . ?
C57 N13 C56 119.7(12) . . ?
O24 C58 N14 131.7(13) . . ?
O24 C58 H58 114.2 . . ?
N14 C58 H58 114.2 . . ?
N14 C59 H59A 109.5 . . ?
N14 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
N14 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N14 C60 H60A 109.5 . . ?
N14 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
N14 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 N14 C59 123.2(11) . . ?
C58 N14 C60 124.6(10) . . ?
C59 N14 C60 111.7(11) . . ?
O25 C61 N15 119.1(12) . . ?
O25 C61 H61 120.5 . . ?
N15 C61 H61 120.5 . . ?
C61 N15 C63 125.5(11) . . ?
C61 N15 C62 115.1(11) . . ?
C63 N15 C62 119.4(12) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        30.11
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.000
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.181