# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Prof. Bao-Hui Ye'
_publ_contact_author_email       cesybh@mail.sysu.edu.cn

_publ_section_title              
;
Confinement of unprecedented tetrahedral
water tetramers inside 1D hydrophobic channels of
metal-organic framework hosts

;
loop_
_publ_author_name
'Ping Yang'
'Bao-Hui Ye'

# Attachment '- complex1.cif'

data_col2
_database_code_depnum_ccdc_archive 'CCDC 801396'
#TrackingRef '- complex1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '3(C68 H52 Co2 N8 O8), 13(H2 O)'
_chemical_formula_sum            'C204 H182 Co6 N24 O37'
_chemical_formula_weight         3915.32

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Rhombohedral
_symmetry_space_group_name_H-M   'R -3'
_symmetry_space_group_name_Hall  '-R 3'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   22.8907(9)
_cell_length_b                   22.8907(9)
_cell_length_c                   62.003(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     28136(2)
_cell_formula_units_Z            6
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             12192
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8309
_exptl_absorpt_correction_T_max  0.8642
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31864
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_sigmaI/netI    0.1041
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -73
_diffrn_reflns_limit_l_max       76
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         26.00
_reflns_number_total             11712
_reflns_number_gt                4455
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+60.0000P] 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         11712
_refine_ls_number_parameters     818
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.2369
_refine_ls_R_factor_gt           0.1216
_refine_ls_wR_factor_ref         0.3863
_refine_ls_wR_factor_gt          0.3206
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_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
C1 C 0.3335(5) 0.7896(5) 0.19106(13) 0.072(3) Uani 1 1 d . . .
H1A H 0.2997 0.7429 0.1876 0.108 Uiso 1 1 calc R . .
H1B H 0.3687 0.7902 0.2002 0.108 Uiso 1 1 calc R . .
H1C H 0.3538 0.8143 0.1777 0.108 Uiso 1 1 calc R . .
C2 C 0.3001(5) 0.8227(5) 0.20279(12) 0.059(3) Uani 1 1 d . . .
C3 C 0.3190(5) 0.8428(5) 0.22461(12) 0.060(3) Uani 1 1 d . . .
H3 H 0.3510 0.8326 0.2307 0.072 Uiso 1 1 calc R . .
C4 C 0.2963(5) 0.8753(5) 0.23790(12) 0.053(2) Uani 1 1 d . . .
C5 C 0.3176(4) 0.8898(5) 0.26086(12) 0.050(2) Uani 1 1 d . . .
C6 C 0.3609(5) 0.8692(6) 0.27036(12) 0.073(3) Uani 1 1 d . . .
H6 H 0.3800 0.8486 0.2618 0.088 Uiso 1 1 calc R . .
C7 C 0.3749(5) 0.8792(6) 0.29216(13) 0.073(3) Uani 1 1 d . . .
H7 H 0.4047 0.8662 0.2984 0.088 Uiso 1 1 calc R . .
C8 C 0.3464(5) 0.9078(5) 0.30526(11) 0.053(2) Uani 1 1 d . . .
C9 C 0.3088(5) 0.9335(5) 0.29581(12) 0.052(2) Uani 1 1 d . . .
H9 H 0.2933 0.9580 0.3041 0.062 Uiso 1 1 calc R . .
C10 C 0.2945(4) 0.9220(4) 0.27378(11) 0.049(2) Uani 1 1 d . . .
H10 H 0.2670 0.9376 0.2674 0.058 Uiso 1 1 calc R . .
C11 C 0.4259(5) 0.9490(5) 0.33588(11) 0.060(3) Uani 1 1 d . . .
H11 H 0.4653 0.9725 0.3273 0.073 Uiso 1 1 calc R . .
C12 C 0.3165(5) 0.8869(5) 0.34489(12) 0.054(3) Uani 1 1 d . . .
C13 C 0.2472(5) 0.8481(6) 0.34620(14) 0.071(3) Uani 1 1 d . . .
H13 H 0.2192 0.8360 0.3338 0.085 Uiso 1 1 calc R . .
C14 C 0.2217(5) 0.8286(6) 0.36623(14) 0.074(3) Uani 1 1 d . . .
H14 H 0.1741 0.8031 0.3678 0.088 Uiso 1 1 calc R . .
C15 C 0.2622(6) 0.8440(6) 0.38499(14) 0.075(3) Uani 1 1 d . . .
H15 H 0.2412 0.8269 0.3985 0.091 Uiso 1 1 calc R . .
C16 C 0.3293(5) 0.8821(6) 0.38404(13) 0.062(3) Uani 1 1 d . . .
H16 H 0.3567 0.8928 0.3966 0.075 Uiso 1 1 calc R . .
C17 C 0.3572(5) 0.9055(5) 0.36335(11) 0.061(3) Uani 1 1 d . . .
C18 C 0.1317(6) 1.0381(6) 0.02637(14) 0.092(4) Uani 1 1 d . . .
H18A H 0.1133 1.0684 0.0246 0.138 Uiso 1 1 calc R . .
H18B H 0.0999 0.9983 0.0347 0.138 Uiso 1 1 calc R . .
H18C H 0.1387 1.0239 0.0122 0.138 Uiso 1 1 calc R . .
C19 C 0.1993(5) 1.0752(5) 0.03842(12) 0.063(3) Uani 1 1 d . . .
C20 C 0.1991(5) 1.0565(5) 0.06022(13) 0.070(3) Uani 1 1 d . . .
H20 H 0.1570 1.0263 0.0667 0.084 Uiso 1 1 calc R . .
C21 C 0.2578(6) 1.0800(5) 0.07287(12) 0.064(3) Uani 1 1 d . . .
C22 C 0.2504(5) 1.0580(5) 0.09567(12) 0.057(3) Uani 1 1 d . . .
C23 C 0.2047(6) 1.0614(6) 0.10926(13) 0.083(4) Uani 1 1 d . . .
H23 H 0.1741 1.0742 0.1036 0.099 Uiso 1 1 calc R . .
C24 C 0.2023(6) 1.0464(7) 0.13113(14) 0.089(4) Uani 1 1 d . . .
H24 H 0.1727 1.0520 0.1406 0.107 Uiso 1 1 calc R . .
C25 C 0.2444(5) 1.0231(5) 0.13898(11) 0.060(3) Uani 1 1 d . . .
C26 C 0.2917(5) 1.0205(5) 0.12616(12) 0.058(3) Uani 1 1 d . . .
H26 H 0.3217 1.0073 0.1320 0.069 Uiso 1 1 calc R . .
C27 C 0.2952(5) 1.0372(5) 0.10455(12) 0.058(3) Uani 1 1 d . . .
H27 H 0.3275 1.0349 0.0955 0.070 Uiso 1 1 calc R . .
C28 C 0.2285(5) 0.9465(5) 0.16928(12) 0.059(3) Uani 1 1 d . . .
H28 H 0.2248 0.9110 0.1604 0.070 Uiso 1 1 calc R . .
C29 C 0.2299(4) 1.0026(4) 0.19701(10) 0.043(2) Uani 1 1 d . . .
C30 C 0.2284(5) 1.0252(5) 0.21815(12) 0.054(2) Uani 1 1 d . . .
H30 H 0.2176 0.9964 0.2303 0.065 Uiso 1 1 calc R . .
C31 C 0.2433(5) 1.0898(5) 0.21998(13) 0.057(3) Uani 1 1 d . . .
H31 H 0.2460 1.1076 0.2340 0.069 Uiso 1 1 calc R . .
C32 C 0.2551(5) 1.1325(6) 0.20201(14) 0.078(3) Uani 1 1 d . . .
H32 H 0.2624 1.1767 0.2042 0.094 Uiso 1 1 calc R . .
C33 C 0.2560(5) 1.1102(5) 0.18118(13) 0.066(3) Uani 1 1 d . . .
H33 H 0.2662 1.1387 0.1690 0.079 Uiso 1 1 calc R . .
C34 C 0.2412(5) 1.0437(5) 0.17938(12) 0.049(2) Uani 1 1 d . . .
C35 C 0.0323(6) 0.8961(6) 0.22441(13) 0.074(3) Uani 1 1 d . . .
H35A H 0.0190 0.8746 0.2386 0.111 Uiso 1 1 calc R . .
H35B H -0.0080 0.8874 0.2163 0.111 Uiso 1 1 calc R . .
H35C H 0.0619 0.9448 0.2262 0.111 Uiso 1 1 calc R . .
C36 C 0.0705(5) 0.8665(5) 0.21190(11) 0.058(3) Uani 1 1 d . . .
C37 C 0.0536(5) 0.8487(5) 0.19018(12) 0.065(3) Uani 1 1 d . . .
H37 H 0.0220 0.8590 0.1838 0.078 Uiso 1 1 calc R . .
C38 C 0.0791(5) 0.8171(5) 0.17712(12) 0.053(2) Uani 1 1 d . . .
C39 C 0.0571(5) 0.8010(5) 0.15399(11) 0.048(2) Uani 1 1 d . . .
C40 C 0.0561(5) 0.8518(6) 0.14117(13) 0.071(3) Uani 1 1 d . . .
H40 H 0.0651 0.8933 0.1475 0.085 Uiso 1 1 calc R . .
C41 C 0.0420(6) 0.8404(6) 0.11944(13) 0.073(3) Uani 1 1 d . . .
H41 H 0.0447 0.8754 0.1105 0.088 Uiso 1 1 calc R . .
C42 C 0.0236(5) 0.7771(5) 0.11048(11) 0.053(2) Uani 1 1 d . . .
C43 C 0.0249(4) 0.7284(5) 0.12320(11) 0.046(2) Uani 1 1 d . . .
H43 H 0.0145 0.6862 0.1171 0.056 Uiso 1 1 calc R . .
C44 C 0.0412(4) 0.7408(4) 0.14483(11) 0.050(2) Uani 1 1 d . . .
H44 H 0.0412 0.7066 0.1535 0.060 Uiso 1 1 calc R . .
C45 C 0.2851(5) 1.2338(5) 0.07998(12) 0.057(3) Uani 1 1 d . . .
H45 H 0.3188 1.2330 0.0887 0.068 Uiso 1 1 calc R . .
C46 C 0.2306(5) 1.2343(5) 0.05277(11) 0.052(2) Uani 1 1 d . . .
C47 C 0.2041(5) 1.2305(5) 0.03158(12) 0.059(3) Uani 1 1 d . . .
H47 H 0.2240 1.2228 0.0193 0.070 Uiso 1 1 calc R . .
C48 C 0.1489(5) 1.2386(5) 0.02985(14) 0.065(3) Uani 1 1 d . . .
H48 H 0.1334 1.2408 0.0158 0.078 Uiso 1 1 calc R . .
C49 C 0.1130(6) 1.2439(5) 0.04809(13) 0.072(3) Uani 1 1 d . . .
H49 H 0.0718 1.2439 0.0463 0.086 Uiso 1 1 calc R . .
C50 C 0.1406(5) 1.2490(5) 0.06864(13) 0.063(3) Uani 1 1 d . . .
H50 H 0.1209 1.2573 0.0809 0.075 Uiso 1 1 calc R . .
C51 C 0.1970(5) 1.2419(4) 0.07084(11) 0.049(2) Uani 1 1 d . . .
C52 C 0.5445(5) 1.3308(6) 0.05877(15) 0.097(5) Uani 1 1 d . . .
H52A H 0.5376 1.3414 0.0735 0.145 Uiso 1 1 calc R . .
H52B H 0.5771 1.3723 0.0514 0.145 Uiso 1 1 calc R . .
H52C H 0.5617 1.2992 0.0592 0.145 Uiso 1 1 calc R . .
C53 C 0.4773(5) 1.2985(6) 0.04659(12) 0.069(3) Uani 1 1 d . . .
C54 C 0.4781(5) 1.3196(6) 0.02487(13) 0.078(4) Uani 1 1 d . . .
H54 H 0.5204 1.3525 0.0191 0.093 Uiso 1 1 calc R . .
C55 C 0.4228(5) 1.2962(5) 0.01165(12) 0.060(3) Uani 1 1 d . . .
C56 C 0.4301(5) 1.3175(5) -0.01147(12) 0.057(3) Uani 1 1 d . . .
C57 C 0.4934(5) 1.3604(6) -0.02116(13) 0.071(3) Uani 1 1 d . . .
H57 H 0.5329 1.3802 -0.0125 0.085 Uiso 1 1 calc R . .
C58 C 0.4989(5) 1.3739(5) -0.04282(12) 0.066(3) Uani 1 1 d . . .
H58 H 0.5418 1.4022 -0.0492 0.079 Uiso 1 1 calc R . .
C59 C 0.4404(5) 1.3456(5) -0.05546(11) 0.056(3) Uani 1 1 d . . .
C60 C 0.3795(5) 1.3115(5) -0.04601(13) 0.066(3) Uani 1 1 d . . .
H60 H 0.3397 1.2967 -0.0544 0.080 Uiso 1 1 calc R . .
C61 C 0.3746(5) 1.2978(5) -0.02375(12) 0.061(3) Uani 1 1 d . . .
H61 H 0.3313 1.2742 -0.0172 0.073 Uiso 1 1 calc R . .
C62 C 0.1453(5) 0.7547(5) 0.24633(11) 0.065(3) Uani 1 1 d . . .
H62 H 0.1627 0.7944 0.2549 0.078 Uiso 1 1 calc R . .
C63 C 0.1216(5) 0.6889(5) 0.21952(11) 0.049(2) Uani 1 1 d . . .
C64 C 0.1151(5) 0.6603(5) 0.19907(11) 0.053(2) Uani 1 1 d . . .
H64 H 0.1314 0.6875 0.1865 0.063 Uiso 1 1 calc R . .
C65 C 0.0834(6) 0.5901(6) 0.19801(14) 0.066(3) Uani 1 1 d . . .
H65 H 0.0793 0.5683 0.1846 0.080 Uiso 1 1 calc R . .
C66 C 0.0577(5) 0.5521(5) 0.21702(15) 0.070(3) Uani 1 1 d . . .
H66 H 0.0343 0.5043 0.2159 0.084 Uiso 1 1 calc R . .
C67 C 0.0646(5) 0.5804(5) 0.23729(14) 0.066(3) Uani 1 1 d . . .
H67 H 0.0475 0.5536 0.2499 0.079 Uiso 1 1 calc R . .
C68 C 0.0965(5) 0.6472(5) 0.23786(12) 0.053(3) Uani 1 1 d . . .
Co1 Co 0.33823(6) 1.18828(7) 0.041994(14) 0.0544(4) Uani 1 1 d . . .
Co2 Co 0.18780(7) 0.84824(6) 0.207509(14) 0.0512(4) Uani 1 1 d . . .
N1 N 0.3611(4) 0.9156(4) 0.32762(9) 0.055(2) Uani 1 1 d . . .
N2 N 0.4267(4) 0.9446(4) 0.35716(10) 0.064(2) Uani 1 1 d . . .
N3 N 0.2401(4) 1.0060(4) 0.16145(9) 0.053(2) Uani 1 1 d . . .
N4 N 0.2228(4) 0.9419(4) 0.19024(9) 0.052(2) Uani 1 1 d . . .
N5 N 0.2354(4) 1.2416(4) 0.08825(9) 0.0506(19) Uani 1 1 d . . .
N6 N 0.2840(4) 1.2273(4) 0.05931(9) 0.058(2) Uani 1 1 d . . .
N7 N 0.1130(4) 0.6926(4) 0.25512(9) 0.059(2) Uani 1 1 d . . .
N8 N 0.1514(4) 0.7570(4) 0.22538(9) 0.056(2) Uani 1 1 d . . .
O1 O 0.2581(3) 0.8321(3) 0.19264(7) 0.0592(17) Uani 1 1 d . . .
O2 O 0.2549(3) 0.8947(3) 0.23203(7) 0.0500(16) Uani 1 1 d . . .
O3 O 0.2494(3) 1.1184(3) 0.02769(7) 0.0606(18) Uani 1 1 d . . .
O4 O 0.3193(4) 1.1218(4) 0.06662(8) 0.0663(19) Uani 1 1 d . . .
O5 O 0.1162(3) 0.8631(3) 0.22226(7) 0.0605(18) Uani 1 1 d . . .
O6 O 0.1217(3) 0.7992(3) 0.18281(7) 0.0531(16) Uani 1 1 d . . .
O7 O 0.4265(3) 1.2559(3) 0.05693(7) 0.0617(18) Uani 1 1 d . . .
O8 O 0.3600(3) 1.2555(3) 0.01728(7) 0.0561(17) Uani 1 1 d . . .
O1W O 0.0789(2) 0.0145(2) 0.17619(6) 0.0255(11) Uani 1 1 d D . .
H1W H 0.0649 0.0419 0.1796 0.038 Uiso 1 1 d RD . .
H2W H 0.1234 0.0401 0.1748 0.038 Uiso 1 1 d RD . .
O2W O 0.2616(3) 0.6692(3) 0.24399(9) 0.0474(14) Uani 1 1 d D . .
H3W H 0.3030 0.7013 0.2431 0.071 Uiso 1 1 d RD . .
H4W H 0.2403 0.6862 0.2508 0.071 Uiso 1 1 d RD . .
O3W O 0.0629(3) 0.0765(3) 0.07586(8) 0.0501(15) Uani 1 1 d D . .
H5W H 0.0213 0.0627 0.0726 0.075 Uiso 1 1 d RD . .
H6W H 0.0803 0.1190 0.0777 0.075 Uiso 1 1 d RD . .
O4W O 0.3391(3) 0.7435(3) 0.33813(9) 0.0536(15) Uani 1 1 d D . .
H7W H 0.3079 0.7055 0.3431 0.080 Uiso 1 1 d RD . .
H8W H 0.3445 0.7356 0.3250 0.080 Uiso 1 1 d RD . .
O5W O 0.0000 0.0000 0.11520(15) 0.086(4) Uani 1 3 d SD . .
H9W H 0.0000 0.0000 0.1290 0.129 Uiso 1 3 d SRD . .
H10W H 0.0327 0.0363 0.1100 0.129 Uiso 0.33 1 d PRD . .

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
C1 0.097(9) 0.092(8) 0.044(5) -0.023(5) -0.012(5) 0.061(7)
C2 0.078(7) 0.058(6) 0.035(4) -0.004(4) -0.017(4) 0.030(6)
C3 0.091(8) 0.076(7) 0.030(4) -0.005(4) -0.011(4) 0.054(6)
C4 0.063(6) 0.060(6) 0.031(4) -0.007(4) -0.013(4) 0.028(5)
C5 0.055(6) 0.068(6) 0.033(4) -0.002(4) -0.014(4) 0.035(5)
C6 0.095(8) 0.109(9) 0.029(4) -0.017(5) -0.018(4) 0.061(7)
C7 0.080(8) 0.108(9) 0.048(5) -0.004(5) -0.005(5) 0.060(7)
C8 0.070(7) 0.074(7) 0.017(3) -0.004(4) -0.008(4) 0.037(6)
C9 0.061(6) 0.064(6) 0.033(4) -0.013(4) -0.018(4) 0.033(5)
C10 0.061(6) 0.056(6) 0.025(4) -0.006(4) -0.007(4) 0.027(5)
C11 0.070(7) 0.078(7) 0.024(4) -0.004(4) -0.006(4) 0.031(6)
C12 0.072(7) 0.092(8) 0.026(4) -0.011(4) -0.006(4) 0.063(6)
C13 0.062(7) 0.113(10) 0.045(5) -0.016(5) -0.014(5) 0.049(7)
C14 0.053(7) 0.116(10) 0.054(6) 0.009(6) 0.008(5) 0.044(7)
C15 0.082(9) 0.112(10) 0.042(5) 0.006(5) 0.012(5) 0.055(8)
C16 0.070(7) 0.102(9) 0.033(4) -0.003(5) -0.007(4) 0.057(7)
C17 0.079(8) 0.088(8) 0.022(4) 0.000(4) -0.004(4) 0.047(7)
C18 0.084(8) 0.097(9) 0.041(5) 0.010(5) -0.015(5) 0.005(7)
C19 0.078(7) 0.064(7) 0.030(4) -0.004(4) -0.008(4) 0.024(6)
C20 0.060(6) 0.073(7) 0.037(5) 0.013(4) -0.003(4) 0.003(6)
C21 0.090(8) 0.073(7) 0.027(4) -0.002(4) -0.005(5) 0.039(7)
C22 0.060(6) 0.073(7) 0.025(4) 0.008(4) -0.001(4) 0.023(5)
C23 0.109(10) 0.117(10) 0.044(5) 0.023(5) 0.001(5) 0.073(9)
C24 0.095(9) 0.138(12) 0.046(5) 0.027(6) 0.007(5) 0.067(9)
C25 0.077(7) 0.081(7) 0.017(4) 0.011(4) 0.006(4) 0.036(6)
C26 0.094(8) 0.058(6) 0.033(4) 0.017(4) 0.009(4) 0.047(6)
C27 0.085(8) 0.054(6) 0.035(5) 0.005(4) 0.010(4) 0.034(6)
C28 0.082(7) 0.071(7) 0.029(4) 0.008(4) 0.009(4) 0.043(6)
C29 0.059(6) 0.050(5) 0.016(3) 0.002(3) 0.001(3) 0.024(5)
C30 0.059(6) 0.075(7) 0.032(4) 0.002(4) -0.005(4) 0.036(6)
C31 0.074(7) 0.068(7) 0.040(5) -0.002(4) -0.002(4) 0.044(6)
C32 0.083(8) 0.061(7) 0.058(6) 0.003(5) -0.008(5) 0.011(6)
C33 0.061(7) 0.074(8) 0.041(5) 0.010(4) 0.000(4) 0.017(6)
C34 0.063(6) 0.054(6) 0.032(4) 0.002(4) -0.001(4) 0.030(5)
C35 0.098(9) 0.106(9) 0.035(5) -0.023(5) -0.002(5) 0.064(8)
C36 0.066(7) 0.079(7) 0.023(4) -0.006(4) -0.007(4) 0.032(6)
C37 0.087(8) 0.091(8) 0.029(4) -0.011(4) -0.018(4) 0.053(7)
C38 0.063(6) 0.057(6) 0.030(4) -0.009(4) -0.010(4) 0.023(5)
C39 0.054(6) 0.065(6) 0.033(4) -0.005(4) -0.013(4) 0.035(5)
C40 0.100(9) 0.088(8) 0.041(5) -0.024(5) -0.023(5) 0.059(7)
C41 0.103(9) 0.094(8) 0.037(5) -0.013(5) -0.025(5) 0.060(7)
C42 0.070(7) 0.062(6) 0.024(4) -0.013(4) -0.017(4) 0.031(5)
C43 0.055(6) 0.060(6) 0.025(4) -0.001(4) 0.000(3) 0.029(5)
C44 0.060(6) 0.052(6) 0.025(4) -0.002(4) -0.006(4) 0.019(5)
C45 0.051(6) 0.091(8) 0.030(4) -0.005(4) 0.004(4) 0.038(6)
C46 0.077(7) 0.066(6) 0.020(4) -0.004(4) 0.004(4) 0.040(6)
C47 0.068(7) 0.081(7) 0.021(4) -0.005(4) 0.000(4) 0.033(6)
C48 0.076(8) 0.080(8) 0.047(5) 0.001(5) -0.003(5) 0.044(7)
C49 0.101(9) 0.097(9) 0.043(5) 0.003(5) -0.001(5) 0.068(8)
C50 0.080(8) 0.076(7) 0.051(5) -0.004(5) 0.004(5) 0.053(7)
C51 0.065(6) 0.052(6) 0.024(4) 0.003(3) 0.006(4) 0.024(5)
C52 0.049(7) 0.123(11) 0.065(6) 0.015(6) -0.019(5) 0.003(7)
C53 0.076(7) 0.102(9) 0.024(4) 0.008(5) -0.004(4) 0.040(7)
C54 0.070(7) 0.109(10) 0.035(5) 0.019(5) 0.012(5) 0.031(7)
C55 0.071(7) 0.090(8) 0.028(4) 0.001(4) 0.005(4) 0.046(6)
C56 0.059(6) 0.082(7) 0.031(4) 0.010(4) 0.004(4) 0.035(6)
C57 0.065(7) 0.110(9) 0.038(5) 0.001(5) -0.002(4) 0.043(7)
C58 0.072(7) 0.088(8) 0.040(5) 0.025(5) 0.015(5) 0.043(6)
C59 0.070(7) 0.077(7) 0.023(4) 0.010(4) 0.002(4) 0.040(6)
C60 0.049(6) 0.083(8) 0.044(5) 0.025(5) 0.001(4) 0.016(6)
C61 0.062(7) 0.080(8) 0.027(4) 0.012(4) -0.002(4) 0.025(6)
C62 0.106(9) 0.082(8) 0.026(4) 0.009(4) 0.001(5) 0.061(7)
C63 0.067(6) 0.060(6) 0.023(4) -0.007(4) -0.007(4) 0.035(5)
C64 0.064(6) 0.068(7) 0.025(4) -0.001(4) 0.002(4) 0.032(6)
C65 0.089(8) 0.082(8) 0.042(5) -0.011(5) -0.013(5) 0.053(7)
C66 0.069(7) 0.062(7) 0.067(6) -0.015(5) -0.020(5) 0.024(6)
C67 0.079(8) 0.060(7) 0.050(5) 0.014(5) -0.007(5) 0.029(6)
C68 0.051(6) 0.077(7) 0.025(4) -0.005(4) -0.011(4) 0.027(5)
Co1 0.0650(9) 0.0811(10) 0.0172(5) 0.0025(5) 0.0074(5) 0.0366(8)
Co2 0.0751(10) 0.0653(9) 0.0178(5) -0.0003(5) -0.0073(5) 0.0386(8)
N1 0.075(6) 0.064(5) 0.022(3) -0.002(3) -0.010(3) 0.033(5)
N2 0.069(6) 0.090(6) 0.029(3) -0.007(4) -0.008(3) 0.037(5)
N3 0.072(5) 0.062(5) 0.023(3) 0.007(3) 0.003(3) 0.033(5)
N4 0.072(6) 0.072(6) 0.024(3) 0.003(3) -0.002(3) 0.044(5)
N5 0.070(5) 0.054(5) 0.024(3) -0.008(3) 0.001(3) 0.029(4)
N6 0.058(5) 0.088(6) 0.019(3) -0.003(3) 0.003(3) 0.029(5)
N7 0.077(6) 0.074(6) 0.020(3) 0.008(3) 0.003(3) 0.032(5)
N8 0.078(6) 0.063(5) 0.023(3) -0.001(3) -0.002(3) 0.032(5)
O1 0.082(5) 0.079(5) 0.024(3) -0.004(3) -0.009(3) 0.046(4)
O2 0.072(4) 0.059(4) 0.021(2) -0.006(2) -0.014(2) 0.034(4)
O3 0.073(5) 0.078(5) 0.022(3) -0.001(3) 0.003(3) 0.031(4)
O4 0.078(5) 0.092(6) 0.033(3) 0.002(3) 0.001(3) 0.046(5)
O5 0.078(5) 0.080(5) 0.025(3) -0.003(3) -0.010(3) 0.041(4)
O6 0.070(4) 0.066(4) 0.031(3) -0.011(3) -0.020(3) 0.039(4)
O7 0.071(5) 0.094(5) 0.023(3) 0.003(3) 0.007(3) 0.044(4)
O8 0.066(4) 0.089(5) 0.021(3) 0.009(3) 0.013(3) 0.045(4)
O1W 0.015(2) 0.020(3) 0.041(2) -0.0068(19) 0.0091(18) 0.009(2)
O2W 0.023(3) 0.027(3) 0.097(4) 0.010(3) 0.016(3) 0.016(3)
O3W 0.041(4) 0.044(4) 0.058(3) -0.011(3) -0.021(3) 0.015(3)
O4W 0.040(4) 0.024(3) 0.090(4) -0.004(3) -0.008(3) 0.011(3)
O5W 0.115(7) 0.115(7) 0.030(5) 0.000 0.000 0.057(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
C1 C2 1.505(13) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 O1 1.254(10) . ?
C2 C3 1.425(10) . ?
C3 C4 1.374(12) . ?
C3 H3 0.9500 . ?
C4 O2 1.284(10) . ?
C4 C5 1.487(9) . ?
C5 C10 1.361(11) . ?
C5 C6 1.421(12) . ?
C6 C7 1.382(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.393(12) . ?
C7 H7 0.9500 . ?
C8 C9 1.394(12) . ?
C8 N1 1.417(8) . ?
C9 C10 1.398(9) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 N2 1.324(9) . ?
C11 N1 1.383(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(13) . ?
C12 N1 1.396(11) . ?
C12 C17 1.402(11) . ?
C13 C14 1.350(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.418(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.335(14) . ?
C15 H15 0.9500 . ?
C16 C17 1.414(11) . ?
C16 H16 0.9500 . ?
C17 N2 1.433(12) . ?
C18 C19 1.536(13) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 O3 1.266(10) . ?
C19 C20 1.417(10) . ?
C20 C21 1.410(13) . ?
C20 H20 0.9500 . ?
C21 O4 1.304(12) . ?
C21 C22 1.482(10) . ?
C22 C23 1.376(13) . ?
C22 C27 1.439(13) . ?
C23 C24 1.394(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.402(14) . ?
C24 H24 0.9500 . ?
C25 C26 1.368(12) . ?
C25 N3 1.437(8) . ?
C26 C27 1.385(10) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 N4 1.305(9) . ?
C28 N3 1.342(11) . ?
C28 H28 0.9500 . ?
C29 N4 1.380(10) . ?
C29 C34 1.380(10) . ?
C29 C30 1.416(10) . ?
C30 C31 1.347(13) . ?
C30 H30 0.9500 . ?
C31 C32 1.416(12) . ?
C31 H31 0.9500 . ?
C32 C33 1.393(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.388(13) . ?
C33 H33 0.9500 . ?
C34 N3 1.399(10) . ?
C35 C36 1.554(12) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 O5 1.263(10) . ?
C36 C37 1.404(9) . ?
C37 C38 1.394(12) . ?
C37 H37 0.9500 . ?
C38 O6 1.280(11) . ?
C38 C39 1.503(9) . ?
C39 C44 1.360(11) . ?
C39 C40 1.417(12) . ?
C40 C41 1.379(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.406(13) . ?
C41 H41 0.9500 . ?
C42 C43 1.376(11) . ?
C42 N5 1.423(8) 3_465 ?
C43 C44 1.383(9) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 N6 1.289(8) . ?
C45 N5 1.340(10) . ?
C45 H45 0.9500 . ?
C46 N6 1.370(11) . ?
C46 C51 1.419(11) . ?
C46 C47 1.431(10) . ?
C47 C48 1.371(13) . ?
C47 H47 0.9500 . ?
C48 C49 1.438(12) . ?
C48 H48 0.9500 . ?
C49 C50 1.401(11) . ?
C49 H49 0.9500 . ?
C50 C51 1.387(13) . ?
C50 H50 0.9500 . ?
C51 N5 1.395(10) . ?
C52 C53 1.532(13) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 O7 1.256(11) . ?
C53 C54 1.428(10) . ?
C54 C55 1.372(13) . ?
C54 H54 0.9500 . ?
C55 O8 1.310(11) . ?
C55 C56 1.497(10) . ?
C56 C61 1.350(12) . ?
C56 C57 1.415(13) . ?
C57 C58 1.370(10) . ?
C57 H57 0.9500 . ?
C58 C59 1.400(12) . ?
C58 H58 0.9500 . ?
C59 C60 1.344(12) . ?
C59 N7 1.437(8) 7_554 ?
C60 C61 1.407(10) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 N8 1.305(9) . ?
C62 N7 1.345(11) . ?
C62 H62 0.9500 . ?
C63 C64 1.400(10) . ?
C63 N8 1.401(11) . ?
C63 C68 1.409(11) . ?
C64 C65 1.395(13) . ?
C64 H64 0.9500 . ?
C65 C66 1.408(12) . ?
C65 H65 0.9500 . ?
C66 C67 1.386(12) . ?
C66 H66 0.9500 . ?
C67 C68 1.325(13) . ?
C67 H67 0.9500 . ?
C68 N7 1.406(11) . ?
Co1 O4 2.043(6) . ?
Co1 O8 2.049(5) . ?
Co1 O7 2.052(6) . ?
Co1 O3 2.055(6) . ?
Co1 N2 2.114(7) 8_664 ?
Co1 N6 2.146(8) . ?
Co2 O2 2.041(5) . ?
Co2 O1 2.043(6) . ?
Co2 O5 2.049(6) . ?
Co2 O6 2.049(5) . ?
Co2 N8 2.132(7) . ?
Co2 N4 2.161(7) . ?
N2 Co1 2.114(7) 6_465 ?
N5 C42 1.423(8) 2_675 ?
N7 C59 1.437(8) 4_445 ?
O1W H1W 0.8632 . ?
O1W H2W 0.8885 . ?
O2W H3W 0.8626 . ?
O2W H4W 0.8707 . ?
O3W H5W 0.8627 . ?
O3W H6W 0.8554 . ?
O4W H7W 0.8600 . ?
O4W H8W 0.8548 . ?
O5W H9W 0.8565 . ?
O5W H10W 0.8562 . ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 123.8(9) . . ?
O1 C2 C1 117.9(7) . . ?
C3 C2 C1 118.2(8) . . ?
C4 C3 C2 127.5(9) . . ?
C4 C3 H3 116.3 . . ?
C2 C3 H3 116.3 . . ?
O2 C4 C3 124.2(7) . . ?
O2 C4 C5 114.2(7) . . ?
C3 C4 C5 121.6(8) . . ?
C10 C5 C6 117.4(7) . . ?
C10 C5 C4 120.8(8) . . ?
C6 C5 C4 121.8(8) . . ?
C7 C6 C5 119.5(9) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C8 121.6(9) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C7 C8 C9 119.2(7) . . ?
C7 C8 N1 119.6(8) . . ?
C9 C8 N1 121.0(8) . . ?
C8 C9 C10 117.8(8) . . ?
C8 C9 H9 121.1 . . ?
C10 C9 H9 121.1 . . ?
C5 C10 C9 124.1(8) . . ?
C5 C10 H10 118.0 . . ?
C9 C10 H10 118.0 . . ?
N2 C11 N1 112.3(8) . . ?
N2 C11 H11 123.9 . . ?
N1 C11 H11 123.9 . . ?
C13 C12 N1 133.1(8) . . ?
C13 C12 C17 121.6(8) . . ?
N1 C12 C17 105.3(9) . . ?
C14 C13 C12 115.8(8) . . ?
C14 C13 H13 122.1 . . ?
C12 C13 H13 122.1 . . ?
C13 C14 C15 123.4(10) . . ?
C13 C14 H14 118.3 . . ?
C15 C14 H14 118.3 . . ?
C16 C15 C14 121.5(9) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C17 116.2(8) . . ?
C15 C16 H16 121.9 . . ?
C17 C16 H16 121.9 . . ?
C12 C17 C16 121.3(10) . . ?
C12 C17 N2 109.4(7) . . ?
C16 C17 N2 129.1(8) . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C19 C20 127.0(9) . . ?
O3 C19 C18 116.5(7) . . ?
C20 C19 C18 116.5(9) . . ?
C21 C20 C19 123.8(9) . . ?
C21 C20 H20 118.1 . . ?
C19 C20 H20 118.1 . . ?
O4 C21 C20 126.0(8) . . ?
O4 C21 C22 115.5(8) . . ?
C20 C21 C22 118.4(9) . . ?
C23 C22 C27 118.2(7) . . ?
C23 C22 C21 121.7(9) . . ?
C27 C22 C21 119.9(9) . . ?
C22 C23 C24 121.2(10) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C25 118.9(10) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
C26 C25 C24 121.6(8) . . ?
C26 C25 N3 120.0(9) . . ?
C24 C25 N3 118.3(8) . . ?
C25 C26 C27 119.2(9) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C26 C27 C22 120.6(9) . . ?
C26 C27 H27 119.7 . . ?
C22 C27 H27 119.7 . . ?
N4 C28 N3 113.8(8) . . ?
N4 C28 H28 123.1 . . ?
N3 C28 H28 123.1 . . ?
N4 C29 C34 109.4(6) . . ?
N4 C29 C30 129.5(7) . . ?
C34 C29 C30 121.0(8) . . ?
C31 C30 C29 116.1(8) . . ?
C31 C30 H30 122.0 . . ?
C29 C30 H30 122.0 . . ?
C30 C31 C32 123.2(9) . . ?
C30 C31 H31 118.4 . . ?
C32 C31 H31 118.4 . . ?
C33 C32 C31 120.6(10) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 115.9(8) . . ?
C34 C33 H33 122.1 . . ?
C32 C33 H33 122.1 . . ?
C29 C34 C33 122.9(8) . . ?
C29 C34 N3 105.6(8) . . ?
C33 C34 N3 131.2(8) . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O5 C36 C37 125.9(9) . . ?
O5 C36 C35 115.9(7) . . ?
C37 C36 C35 118.2(9) . . ?
C38 C37 C36 125.6(9) . . ?
C38 C37 H37 117.2 . . ?
C36 C37 H37 117.2 . . ?
O6 C38 C37 126.1(7) . . ?
O6 C38 C39 113.6(7) . . ?
C37 C38 C39 120.3(8) . . ?
C44 C39 C40 119.3(7) . . ?
C44 C39 C38 122.3(8) . . ?
C40 C39 C38 118.4(8) . . ?
C41 C40 C39 119.4(9) . . ?
C41 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C40 C41 C42 120.1(9) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C43 C42 C41 119.4(7) . . ?
C43 C42 N5 120.7(8) . 3_465 ?
C41 C42 N5 119.9(8) . 3_465 ?
C42 C43 C44 120.2(8) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C39 C44 C43 121.4(8) . . ?
C39 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
N6 C45 N5 115.2(8) . . ?
N6 C45 H45 122.4 . . ?
N5 C45 H45 122.4 . . ?
N6 C46 C51 110.5(7) . . ?
N6 C46 C47 129.8(8) . . ?
C51 C46 C47 119.5(9) . . ?
C48 C47 C46 117.1(8) . . ?
C48 C47 H47 121.5 . . ?
C46 C47 H47 121.5 . . ?
C47 C48 C49 123.7(8) . . ?
C47 C48 H48 118.2 . . ?
C49 C48 H48 118.2 . . ?
C50 C49 C48 118.0(10) . . ?
C50 C49 H49 121.0 . . ?
C48 C49 H49 121.0 . . ?
C51 C50 C49 119.1(8) . . ?
C51 C50 H50 120.4 . . ?
C49 C50 H50 120.4 . . ?
C50 C51 N5 134.7(8) . . ?
C50 C51 C46 122.1(8) . . ?
N5 C51 C46 103.2(8) . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O7 C53 C54 126.5(9) . . ?
O7 C53 C52 116.0(7) . . ?
C54 C53 C52 117.4(9) . . ?
C55 C54 C53 125.2(10) . . ?
C55 C54 H54 117.4 . . ?
C53 C54 H54 117.4 . . ?
O8 C55 C54 126.1(8) . . ?
O8 C55 C56 113.0(8) . . ?
C54 C55 C56 121.0(9) . . ?
C61 C56 C57 117.3(8) . . ?
C61 C56 C55 119.9(9) . . ?
C57 C56 C55 122.7(8) . . ?
C58 C57 C56 121.3(9) . . ?
C58 C57 H57 119.4 . . ?
C56 C57 H57 119.4 . . ?
C57 C58 C59 119.1(9) . . ?
C57 C58 H58 120.5 . . ?
C59 C58 H58 120.5 . . ?
C60 C59 C58 119.9(7) . . ?
C60 C59 N7 120.8(8) . 7_554 ?
C58 C59 N7 118.9(8) . 7_554 ?
C59 C60 C61 120.0(9) . . ?
C59 C60 H60 120.0 . . ?
C61 C60 H60 120.0 . . ?
C56 C61 C60 121.5(9) . . ?
C56 C61 H61 119.3 . . ?
C60 C61 H61 119.3 . . ?
N8 C62 N7 115.9(9) . . ?
N8 C62 H62 122.0 . . ?
N7 C62 H62 122.0 . . ?
C64 C63 N8 129.3(8) . . ?
C64 C63 C68 120.2(9) . . ?
N8 C63 C68 110.5(7) . . ?
C65 C64 C63 117.0(8) . . ?
C65 C64 H64 121.5 . . ?
C63 C64 H64 121.5 . . ?
C64 C65 C66 119.2(8) . . ?
C64 C65 H65 120.4 . . ?
C66 C65 H65 120.4 . . ?
C67 C66 C65 123.7(10) . . ?
C67 C66 H66 118.1 . . ?
C65 C66 H66 118.1 . . ?
C68 C67 C66 115.6(9) . . ?
C68 C67 H67 122.2 . . ?
C66 C67 H67 122.2 . . ?
C67 C68 N7 131.5(8) . . ?
C67 C68 C63 124.2(8) . . ?
N7 C68 C63 104.2(8) . . ?
O4 Co1 O8 178.4(3) . . ?
O4 Co1 O7 89.3(3) . . ?
O8 Co1 O7 89.6(2) . . ?
O4 Co1 O3 89.1(3) . . ?
O8 Co1 O3 92.1(2) . . ?
O7 Co1 O3 178.3(2) . . ?
O4 Co1 N2 92.2(3) . 8_664 ?
O8 Co1 N2 86.7(3) . 8_664 ?
O7 Co1 N2 91.2(3) . 8_664 ?
O3 Co1 N2 88.7(3) . 8_664 ?
O4 Co1 N6 89.1(3) . . ?
O8 Co1 N6 92.0(3) . . ?
O7 Co1 N6 90.9(3) . . ?
O3 Co1 N6 89.3(3) . . ?
N2 Co1 N6 177.5(3) 8_664 . ?
O2 Co2 O1 88.5(2) . . ?
O2 Co2 O5 92.1(2) . . ?
O1 Co2 O5 179.2(3) . . ?
O2 Co2 O6 177.9(2) . . ?
O1 Co2 O6 89.8(2) . . ?
O5 Co2 O6 89.5(2) . . ?
O2 Co2 N8 87.0(2) . . ?
O1 Co2 N8 90.8(3) . . ?
O5 Co2 N8 88.7(3) . . ?
O6 Co2 N8 91.8(3) . . ?
O2 Co2 N4 92.5(2) . . ?
O1 Co2 N4 91.3(3) . . ?
O5 Co2 N4 89.2(3) . . ?
O6 Co2 N4 88.8(2) . . ?
N8 Co2 N4 177.8(3) . . ?
C11 N1 C12 107.8(6) . . ?
C11 N1 C8 123.6(7) . . ?
C12 N1 C8 128.3(8) . . ?
C11 N2 C17 105.2(7) . . ?
C11 N2 Co1 122.4(7) . 6_465 ?
C17 N2 Co1 132.2(5) . 6_465 ?
C28 N3 C34 105.8(6) . . ?
C28 N3 C25 125.4(7) . . ?
C34 N3 C25 128.7(8) . . ?
C28 N4 C29 105.4(7) . . ?
C28 N4 Co2 123.1(6) . . ?
C29 N4 Co2 130.3(5) . . ?
C45 N5 C51 106.5(6) . . ?
C45 N5 C42 126.8(7) . 2_675 ?
C51 N5 C42 126.7(8) . 2_675 ?
C45 N6 C46 104.4(7) . . ?
C45 N6 Co1 124.2(7) . . ?
C46 N6 Co1 129.5(5) . . ?
C62 N7 C68 105.9(7) . . ?
C62 N7 C59 124.8(8) . 4_445 ?
C68 N7 C59 128.6(8) . 4_445 ?
C62 N8 C63 103.3(7) . . ?
C62 N8 Co2 122.6(6) . . ?
C63 N8 Co2 133.6(5) . . ?
C2 O1 Co2 123.0(6) . . ?
C4 O2 Co2 121.7(5) . . ?
C19 O3 Co1 122.6(5) . . ?
C21 O4 Co1 121.2(6) . . ?
C36 O5 Co2 122.6(5) . . ?
C38 O6 Co2 120.2(5) . . ?
C53 O7 Co1 122.3(5) . . ?
C55 O8 Co1 120.1(6) . . ?
H1W O1W H2W 105.3 . . ?
H3W O2W H4W 105.8 . . ?
H5W O3W H6W 104.5 . . ?
H7W O4W H8W 105.2 . . ?
H9W O5W H10W 112.2 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W O1W 0.86 2.13 2.886(7) 145.6 2
O2W H3W O2W 0.86 2.10 2.896(8) 152.4 3_565
O3W H5W O3W 0.86 2.05 2.802(9) 145.6 2
O4W H7W O4W 0.86 2.20 2.936(9) 143.5 2_665
O5W H10W O3W 0.86 2.27 2.927(9) 133.3 .

_diffrn_measured_fraction_theta_max 0.951
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.951
_refine_diff_density_max         2.603
_refine_diff_density_min         -1.425
_refine_diff_density_rms         0.158

# Attachment '- complex2.cif'

data_znl2
_database_code_depnum_ccdc_archive 'CCDC 809257'
#TrackingRef '- complex2.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '3(C68 H52 N8 O8 Zn2), 13(H2 O)'
_chemical_formula_sum            'C204 H182 N24 O37 Zn6'
_chemical_formula_weight         3953.96

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           Rhombohedral
_symmetry_space_group_name_H-M   'R -3'
_symmetry_space_group_name_Hall  '-R 3'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   23.2562(6)
_cell_length_b                   23.2562(6)
_cell_length_c                   62.035(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     29056.6(15)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             12300
_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6871
_exptl_absorpt_correction_T_max  0.8047
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26349
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_sigmaI/netI    0.1150
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -67
_diffrn_reflns_limit_l_max       76
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         26.00
_reflns_number_total             12366
_reflns_number_gt                4833
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1101P)^2^+0.0100P] 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         12366
_refine_ls_number_parameters     818
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1818
_refine_ls_R_factor_gt           0.0685
_refine_ls_wR_factor_ref         0.2321
_refine_ls_wR_factor_gt          0.1739
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      0.981
_refine_ls_shift/su_max          0.001
_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
C1 C 0.7933(4) 0.3327(5) -0.14270(11) 0.104(4) Uani 1 1 d . . .
H1A H 0.7711 0.3576 -0.1403 0.156 Uiso 1 1 calc R . .
H1B H 0.7659 0.2881 -0.1375 0.156 Uiso 1 1 calc R . .
H1C H 0.8013 0.3317 -0.1578 0.156 Uiso 1 1 calc R . .
C2 C 0.8576(4) 0.3646(4) -0.13090(9) 0.060(2) Uani 1 1 d . . .
C3 C 0.8579(4) 0.3461(3) -0.10929(9) 0.0564(19) Uani 1 1 d . . .
H3 H 0.8171 0.3151 -0.1035 0.068 Uiso 1 1 calc R . .
C4 C 0.9129(3) 0.3693(3) -0.09564(9) 0.0458(16) Uani 1 1 d . . .
C5 C 0.9055(3) 0.3482(3) -0.07245(9) 0.0485(17) Uani 1 1 d . . .
C6 C 0.8442(4) 0.3077(4) -0.06289(10) 0.073(2) Uani 1 1 d . . .
H6 H 0.8061 0.2910 -0.0713 0.088 Uiso 1 1 calc R . .
C7 C 0.8379(4) 0.2914(4) -0.04117(9) 0.075(2) Uani 1 1 d . . .
H7 H 0.7964 0.2633 -0.0352 0.090 Uiso 1 1 calc R . .
C8 C 0.8945(4) 0.3177(4) -0.02863(9) 0.0505(18) Uani 1 1 d . . .
C9 C 0.9570(4) 0.3568(4) -0.03762(10) 0.062(2) Uani 1 1 d . . .
H9 H 0.9953 0.3725 -0.0294 0.074 Uiso 1 1 calc R . .
C10 C 0.9600(4) 0.3718(4) -0.05952(10) 0.060(2) Uani 1 1 d . . .
H10 H 1.0014 0.3993 -0.0656 0.072 Uiso 1 1 calc R . .
C11 C 0.8563(4) 0.2403(4) 0.00261(9) 0.0556(19) Uani 1 1 d . . .
H11 H 0.8406 0.2021 -0.0057 0.067 Uiso 1 1 calc R . .
C12 C 0.8798(4) 0.3059(4) 0.02942(10) 0.055(2) Uani 1 1 d . . .
C13 C 0.8871(4) 0.3346(4) 0.05004(11) 0.065(2) Uani 1 1 d . . .
H13 H 0.8723 0.3084 0.0624 0.077 Uiso 1 1 calc R . .
C14 C 0.9164(4) 0.4018(5) 0.05125(12) 0.076(3) Uani 1 1 d . . .
H14 H 0.9211 0.4217 0.0646 0.092 Uiso 1 1 calc R . .
C15 C 0.9399(4) 0.4418(4) 0.03271(12) 0.083(3) Uani 1 1 d . . .
H15 H 0.9603 0.4876 0.0342 0.099 Uiso 1 1 calc R . .
C16 C 0.9335(4) 0.4153(4) 0.01225(11) 0.072(2) Uani 1 1 d . . .
H16 H 0.9486 0.4417 0.0000 0.086 Uiso 1 1 calc R . .
C17 C 0.9031(4) 0.3466(4) 0.01139(9) 0.0499(19) Uani 1 1 d . . .
C18 C 0.8590(4) -0.0306(4) 0.22463(12) 0.094(3) Uani 1 1 d . . .
H18A H 0.8508 -0.0168 0.2383 0.141 Uiso 1 1 calc R . .
H18B H 0.8887 0.0079 0.2164 0.141 Uiso 1 1 calc R . .
H18C H 0.8786 -0.0579 0.2268 0.141 Uiso 1 1 calc R . .
C19 C 0.7934(4) -0.0701(4) 0.21247(10) 0.062(2) Uani 1 1 d . . .
C20 C 0.7913(4) -0.0520(3) 0.19083(9) 0.062(2) Uani 1 1 d . . .
H20 H 0.8308 -0.0187 0.1849 0.075 Uiso 1 1 calc R . .
C21 C 0.7355(4) -0.0793(4) 0.17755(9) 0.0551(19) Uani 1 1 d . . .
C22 C 0.7435(3) -0.0563(3) 0.15454(9) 0.0460(17) Uani 1 1 d . . .
C23 C 0.7944(4) -0.0532(4) 0.14181(10) 0.075(2) Uani 1 1 d . . .
H23 H 0.8260 -0.0615 0.1480 0.090 Uiso 1 1 calc R . .
C24 C 0.7986(4) -0.0377(5) 0.11984(10) 0.087(3) Uani 1 1 d . . .
H24 H 0.8317 -0.0374 0.1113 0.105 Uiso 1 1 calc R . .
C25 C 0.7533(4) -0.0231(4) 0.11097(9) 0.0530(19) Uani 1 1 d . . .
C26 C 0.7025(4) -0.0265(4) 0.12321(9) 0.054(2) Uani 1 1 d . . .
H26 H 0.6715 -0.0170 0.1172 0.065 Uiso 1 1 calc R . .
C27 C 0.6984(4) -0.0445(4) 0.14492(9) 0.0514(19) Uani 1 1 d . . .
H27 H 0.6630 -0.0485 0.1531 0.062 Uiso 1 1 calc R . .
C28 C 0.7665(4) 0.0519(4) 0.08044(9) 0.0553(19) Uani 1 1 d . . .
H28 H 0.7688 0.0857 0.0891 0.066 Uiso 1 1 calc R . .
C29 C 0.7664(4) -0.0042(4) 0.05298(9) 0.0498(19) Uani 1 1 d . . .
C30 C 0.7670(4) -0.0279(4) 0.03236(11) 0.066(2) Uani 1 1 d . . .
H30 H 0.7708 -0.0027 0.0202 0.079 Uiso 1 1 calc R . .
C31 C 0.7617(4) -0.0896(4) 0.03038(11) 0.075(3) Uani 1 1 d . . .
H31 H 0.7632 -0.1058 0.0168 0.090 Uiso 1 1 calc R . .
C32 C 0.7543(4) -0.1278(4) 0.04875(12) 0.077(2) Uani 1 1 d . . .
H32 H 0.7516 -0.1688 0.0470 0.092 Uiso 1 1 calc R . .
C33 C 0.7509(4) -0.1069(4) 0.06934(11) 0.070(2) Uani 1 1 d . . .
H33 H 0.7447 -0.1332 0.0814 0.084 Uiso 1 1 calc R . .
C34 C 0.7572(4) -0.0445(4) 0.07100(10) 0.0516(19) Uani 1 1 d . . .
C35 C 0.9605(5) 0.0952(6) 0.02636(12) 0.113(4) Uani 1 1 d . . .
H35A H 0.9325 0.0479 0.0259 0.169 Uiso 1 1 calc R . .
H35B H 1.0006 0.1063 0.0340 0.169 Uiso 1 1 calc R . .
H35C H 0.9713 0.1122 0.0119 0.169 Uiso 1 1 calc R . .
C36 C 0.9245(4) 0.1259(4) 0.03778(10) 0.069(2) Uani 1 1 d . . .
C37 C 0.9421(4) 0.1456(4) 0.05954(10) 0.074(2) Uani 1 1 d . . .
H37 H 0.9723 0.1356 0.0659 0.089 Uiso 1 1 calc R . .
C38 C 0.9183(4) 0.1786(4) 0.07238(9) 0.061(2) Uani 1 1 d . . .
C39 C 0.9419(4) 0.1949(4) 0.09531(10) 0.065(2) Uani 1 1 d . . .
C40 C 0.9606(4) 0.2564(4) 0.10405(11) 0.075(3) Uani 1 1 d . . .
H40 H 0.9614 0.2891 0.0952 0.091 Uiso 1 1 calc R . .
C41 C 0.9782(4) 0.2713(4) 0.12563(10) 0.066(2) Uani 1 1 d . . .
H41 H 0.9911 0.3133 0.1311 0.079 Uiso 1 1 calc R . .
C42 C 0.9760(4) 0.2223(4) 0.13857(10) 0.060(2) Uani 1 1 d . . .
C43 C 0.9566(5) 0.1583(4) 0.13040(11) 0.095(3) Uani 1 1 d . . .
H43 H 0.9550 0.1256 0.1394 0.114 Uiso 1 1 calc R . .
C44 C 0.9400(5) 0.1448(5) 0.10871(11) 0.093(3) Uani 1 1 d . . .
H44 H 0.9278 0.1032 0.1031 0.111 Uiso 1 1 calc R . .
C45 C 1.0542(4) 0.2812(4) 0.16889(9) 0.0539(19) Uani 1 1 d . . .
H45 H 1.0889 0.3106 0.1601 0.065 Uiso 1 1 calc R . .
C46 C 0.9976(4) 0.2296(4) 0.19667(9) 0.0481(18) Uani 1 1 d . . .
C47 C 0.9731(4) 0.2052(4) 0.21753(10) 0.063(2) Uani 1 1 d . . .
H47 H 0.9996 0.2240 0.2296 0.075 Uiso 1 1 calc R . .
C48 C 0.9108(4) 0.1541(4) 0.21952(12) 0.068(2) Uani 1 1 d . . .
H48 H 0.8944 0.1379 0.2332 0.081 Uiso 1 1 calc R . .
C49 C 0.8697(4) 0.1245(4) 0.20168(11) 0.076(2) Uani 1 1 d . . .
H49 H 0.8267 0.0895 0.2037 0.091 Uiso 1 1 calc R . .
C50 C 0.8926(4) 0.1470(4) 0.18068(12) 0.069(2) Uani 1 1 d . . .
H50 H 0.8656 0.1279 0.1687 0.082 Uiso 1 1 calc R . .
C51 C 0.9565(4) 0.1985(4) 0.17878(10) 0.0533(19) Uani 1 1 d . . .
C52 C 1.3339(5) 0.5417(6) 0.39233(12) 0.113(4) Uani 1 1 d . . .
H52A H 1.2927 0.5310 0.3854 0.169 Uiso 1 1 calc R . .
H52B H 1.3632 0.5889 0.3920 0.169 Uiso 1 1 calc R . .
H52C H 1.3255 0.5266 0.4070 0.169 Uiso 1 1 calc R . .
C53 C 1.3659(4) 0.5076(4) 0.38042(9) 0.064(2) Uani 1 1 d . . .
C54 C 1.3464(4) 0.4883(4) 0.35866(9) 0.070(2) Uani 1 1 d . . .
H54 H 1.3149 0.4976 0.3530 0.084 Uiso 1 1 calc R . .
C55 C 1.3694(4) 0.4574(4) 0.34500(9) 0.0526(18) Uani 1 1 d . . .
C56 C 1.3480(3) 0.4446(3) 0.32209(9) 0.0473(17) Uani 1 1 d . . .
C57 C 1.3087(4) 0.4679(4) 0.31248(10) 0.075(2) Uani 1 1 d . . .
H57 H 1.2925 0.4899 0.3208 0.090 Uiso 1 1 calc R . .
C58 C 1.2940(4) 0.4585(4) 0.29068(10) 0.073(2) Uani 1 1 d . . .
H58 H 1.2677 0.4738 0.2846 0.087 Uiso 1 1 calc R . .
C59 C 1.3182(4) 0.4265(4) 0.27792(9) 0.058(2) Uani 1 1 d . . .
C60 C 1.3534(4) 0.4013(4) 0.28709(10) 0.071(3) Uani 1 1 d . . .
H60 H 1.3669 0.3769 0.2788 0.085 Uiso 1 1 calc R . .
C61 C 1.3698(4) 0.4118(4) 0.30908(10) 0.069(2) Uani 1 1 d . . .
H61 H 1.3961 0.3960 0.3150 0.082 Uiso 1 1 calc R . .
C62 C 1.2433(4) 0.3903(4) 0.24671(9) 0.059(2) Uani 1 1 d . . .
H62 H 1.2047 0.3692 0.2549 0.070 Uiso 1 1 calc R . .
C63 C 1.3091(4) 0.4310(4) 0.21983(9) 0.0486(19) Uani 1 1 d . . .
C64 C 1.3386(4) 0.4530(4) 0.19963(10) 0.062(2) Uani 1 1 d . . .
H64 H 1.3130 0.4431 0.1872 0.075 Uiso 1 1 calc R . .
C65 C 1.4068(5) 0.4897(4) 0.19871(11) 0.073(2) Uani 1 1 d . . .
H65 H 1.4278 0.5049 0.1855 0.087 Uiso 1 1 calc R . .
C66 C 1.4437(4) 0.5038(4) 0.21703(12) 0.078(2) Uani 1 1 d . . .
H66 H 1.4897 0.5289 0.2158 0.094 Uiso 1 1 calc R . .
C67 C 1.4167(4) 0.4828(4) 0.23772(11) 0.063(2) Uani 1 1 d . . .
H67 H 1.4429 0.4932 0.2500 0.076 Uiso 1 1 calc R . .
C68 C 1.3479(4) 0.4452(4) 0.23844(10) 0.0522(19) Uani 1 1 d . . .
N1 N 0.8508(3) 0.2393(3) 0.02355(7) 0.0528(15) Uani 1 1 d . . .
N2 N 0.8873(3) 0.3028(3) -0.00591(7) 0.0542(16) Uani 1 1 d . . .
N3 N 0.7716(3) 0.0557(3) 0.05952(7) 0.0565(16) Uani 1 1 d . . .
N4 N 0.7573(3) -0.0072(3) 0.08847(7) 0.0545(16) Uani 1 1 d . . .
N5 N 1.0584(3) 0.2809(3) 0.18981(7) 0.0547(15) Uani 1 1 d . . .
N6 N 0.9940(3) 0.2343(3) 0.16103(8) 0.0586(17) Uani 1 1 d . . .
N7 N 1.2428(3) 0.3950(3) 0.22567(7) 0.0531(15) Uani 1 1 d . . .
N8 N 1.3041(3) 0.4186(3) 0.25539(7) 0.0557(16) Uani 1 1 d . . .
O1 O 0.9079(3) 0.4072(3) -0.14135(6) 0.0638(14) Uani 1 1 d . . .
O2 O 0.9730(2) 0.4111(2) -0.10122(6) 0.0491(11) Uani 1 1 d . . .
O3 O 0.7467(2) -0.1165(2) 0.22261(6) 0.0590(13) Uani 1 1 d . . .
O4 O 0.6773(2) -0.1231(2) 0.18257(6) 0.0555(13) Uani 1 1 d . . .
O5 O 0.8807(2) 0.1301(3) 0.02744(6) 0.0626(14) Uani 1 1 d . . .
O6 O 0.8773(3) 0.1963(3) 0.06694(6) 0.0640(15) Uani 1 1 d . . .
O7 O 1.4087(3) 0.5012(3) 0.39055(6) 0.0659(15) Uani 1 1 d . . .
O8 O 1.4096(2) 0.4378(2) 0.35044(6) 0.0527(12) Uani 1 1 d . . .
O1W O 0.9837(2) 0.06327(19) 0.17674(7) 0.0476(11) Uani 1 1 d D . .
H1W H 1.0197 0.0603 0.1761 0.071 Uiso 1 1 d RD . .
H2W H 0.9849 0.0871 0.1658 0.071 Uiso 1 1 d RD . .
O2W O 0.3297(2) 0.5929(2) 0.24415(10) 0.0818(18) Uani 1 1 d D . .
H3W H 0.3010 0.6056 0.2426 0.123 Uiso 1 1 d RD . .
H4W H 0.3259 0.5796 0.2578 0.123 Uiso 1 1 d RD . .
O3W O 0.9227(2) 0.9843(3) 0.07624(8) 0.0728(15) Uani 1 1 d D . .
H5W H 0.9398 0.9612 0.0711 0.109 Uiso 1 1 d RD . .
H6W H 0.9021 0.9906 0.0657 0.109 Uiso 1 1 d RD . .
O4W O 0.7366(3) 0.3284(3) 0.00451(11) 0.102(2) Uani 1 1 d D . .
H7W H 0.6978 0.3011 0.0103 0.152 Uiso 1 1 d RD . .
H8W H 0.7316 0.3219 -0.0096 0.152 Uiso 1 1 d RD . .
O5W O 0.0000 0.0000 0.1147(2) 0.176(6) Uani 1 3 d SD . .
H9W H 0.0000 0.0000 0.1284 0.264 Uiso 1 3 d SRD . .
H10W H 0.0317 0.0359 0.1092 0.264 Uiso 0.33 1 d PRD . .
Zn1 Zn 0.81033(4) 0.14864(4) 0.042012(9) 0.0480(3) Uani 1 1 d . . .
Zn2 Zn 1.15067(4) 0.33966(4) 0.207347(9) 0.0473(3) 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
C1 0.081(7) 0.131(9) 0.052(4) 0.011(5) -0.014(4) 0.018(6)
C2 0.089(6) 0.057(5) 0.036(3) -0.003(3) -0.004(4) 0.038(5)
C3 0.059(5) 0.052(5) 0.041(3) 0.008(3) 0.006(3) 0.015(4)
C4 0.055(5) 0.046(4) 0.037(3) 0.008(3) 0.008(3) 0.026(4)
C5 0.060(5) 0.047(4) 0.032(3) 0.007(3) 0.005(3) 0.022(4)
C6 0.069(6) 0.095(6) 0.036(3) 0.014(4) 0.001(3) 0.026(5)
C7 0.067(5) 0.095(6) 0.038(3) 0.021(4) 0.012(4) 0.021(5)
C8 0.063(5) 0.064(5) 0.029(3) 0.017(3) 0.007(3) 0.035(4)
C9 0.057(5) 0.070(6) 0.044(4) 0.019(4) 0.001(4) 0.021(4)
C10 0.051(5) 0.067(6) 0.041(4) 0.015(4) 0.008(3) 0.013(4)
C11 0.075(5) 0.055(5) 0.031(3) 0.008(3) 0.000(3) 0.028(4)
C12 0.063(5) 0.063(6) 0.038(3) 0.005(3) 0.003(3) 0.031(4)
C13 0.074(6) 0.063(6) 0.039(4) -0.006(4) 0.000(4) 0.021(5)
C14 0.081(6) 0.079(7) 0.058(4) -0.017(5) -0.002(4) 0.032(6)
C15 0.108(8) 0.043(5) 0.065(5) -0.001(4) 0.004(5) 0.014(5)
C16 0.074(6) 0.063(6) 0.059(4) 0.012(4) 0.005(4) 0.020(5)
C17 0.057(5) 0.053(5) 0.030(3) 0.006(3) 0.002(3) 0.021(4)
C18 0.098(7) 0.095(7) 0.055(4) 0.017(5) -0.023(5) 0.021(6)
C19 0.075(6) 0.070(6) 0.036(3) -0.002(4) -0.005(4) 0.032(5)
C20 0.066(5) 0.055(5) 0.035(3) 0.018(3) 0.002(3) 0.007(4)
C21 0.068(5) 0.068(5) 0.034(3) 0.007(3) 0.001(3) 0.038(5)
C22 0.051(4) 0.053(4) 0.037(3) 0.014(3) 0.007(3) 0.028(4)
C23 0.069(5) 0.124(7) 0.048(4) 0.032(4) 0.011(4) 0.059(5)
C24 0.077(6) 0.156(9) 0.044(4) 0.042(5) 0.026(4) 0.070(6)
C25 0.063(5) 0.063(5) 0.031(3) 0.017(3) 0.007(3) 0.031(4)
C26 0.071(5) 0.059(5) 0.036(3) -0.002(3) -0.006(3) 0.035(4)
C27 0.058(5) 0.072(5) 0.034(3) 0.007(3) 0.006(3) 0.040(4)
C28 0.076(5) 0.065(5) 0.032(3) 0.013(3) 0.005(3) 0.040(4)
C29 0.068(5) 0.062(5) 0.028(3) 0.004(3) -0.005(3) 0.039(4)
C30 0.082(6) 0.069(6) 0.038(4) 0.008(4) 0.006(4) 0.031(5)
C31 0.095(7) 0.081(6) 0.046(4) -0.018(4) -0.005(4) 0.042(6)
C32 0.094(7) 0.071(6) 0.067(5) -0.006(4) -0.001(5) 0.041(5)
C33 0.076(6) 0.072(6) 0.053(4) 0.010(4) -0.001(4) 0.030(5)
C34 0.054(5) 0.051(5) 0.038(3) 0.011(4) 0.003(3) 0.018(4)
C35 0.105(8) 0.197(12) 0.058(5) -0.046(6) -0.015(5) 0.092(9)
C36 0.060(5) 0.112(7) 0.042(4) -0.012(4) -0.003(4) 0.048(5)
C37 0.073(6) 0.117(7) 0.043(4) -0.019(4) -0.014(4) 0.055(6)
C38 0.057(5) 0.078(6) 0.030(3) -0.002(3) -0.011(3) 0.021(4)
C39 0.066(5) 0.089(6) 0.035(3) -0.008(4) -0.011(3) 0.034(5)
C40 0.074(6) 0.085(7) 0.040(4) 0.013(4) -0.007(4) 0.019(5)
C41 0.076(6) 0.065(6) 0.039(4) -0.004(4) -0.013(4) 0.022(5)
C42 0.074(6) 0.075(6) 0.032(3) -0.008(4) -0.016(3) 0.038(5)
C43 0.154(9) 0.093(7) 0.044(4) -0.017(4) -0.037(5) 0.067(7)
C44 0.156(9) 0.091(7) 0.044(4) -0.014(4) -0.032(5) 0.072(7)
C45 0.057(5) 0.069(5) 0.030(3) -0.011(3) -0.013(3) 0.027(4)
C46 0.061(5) 0.058(5) 0.031(3) -0.009(3) -0.008(3) 0.033(4)
C47 0.091(7) 0.075(6) 0.035(3) 0.002(4) 0.004(4) 0.051(6)
C48 0.072(6) 0.065(6) 0.057(4) 0.001(4) 0.016(4) 0.028(5)
C49 0.070(6) 0.080(6) 0.062(4) -0.005(4) 0.004(4) 0.026(5)
C50 0.068(6) 0.069(6) 0.061(4) -0.013(4) -0.017(4) 0.028(5)
C51 0.064(6) 0.060(5) 0.037(3) -0.006(3) -0.004(4) 0.032(5)
C52 0.121(9) 0.194(12) 0.064(5) -0.049(6) -0.018(6) 0.110(9)
C53 0.086(6) 0.082(6) 0.029(3) -0.003(3) 0.002(4) 0.046(5)
C54 0.069(6) 0.112(7) 0.033(3) -0.002(4) -0.011(3) 0.048(5)
C55 0.066(5) 0.060(5) 0.030(3) 0.004(3) -0.003(3) 0.030(4)
C56 0.051(4) 0.063(5) 0.033(3) -0.002(3) -0.003(3) 0.032(4)
C57 0.107(7) 0.110(7) 0.039(3) -0.014(4) -0.012(4) 0.077(6)
C58 0.095(6) 0.111(7) 0.041(3) -0.014(4) -0.018(4) 0.073(6)
C59 0.056(5) 0.090(6) 0.031(3) 0.000(3) -0.009(3) 0.040(5)
C60 0.095(7) 0.112(7) 0.030(3) -0.011(4) -0.009(4) 0.070(6)
C61 0.086(6) 0.104(7) 0.035(3) -0.008(4) -0.018(4) 0.062(6)
C62 0.052(5) 0.085(6) 0.031(3) -0.008(3) -0.010(3) 0.029(4)
C63 0.057(5) 0.054(5) 0.036(3) -0.009(3) -0.006(3) 0.029(4)
C64 0.080(6) 0.076(6) 0.032(3) -0.001(3) 0.001(4) 0.041(5)
C65 0.086(7) 0.069(6) 0.047(4) 0.000(4) 0.012(5) 0.026(5)
C66 0.056(5) 0.077(6) 0.083(5) -0.008(5) 0.008(4) 0.019(5)
C67 0.060(6) 0.066(6) 0.053(4) -0.009(4) -0.008(4) 0.024(5)
C68 0.064(5) 0.066(5) 0.038(3) -0.007(3) -0.003(3) 0.041(5)
N1 0.063(4) 0.048(4) 0.036(3) 0.006(3) 0.008(3) 0.019(3)
N2 0.064(4) 0.060(4) 0.028(3) 0.007(3) 0.004(3) 0.024(3)
N3 0.082(5) 0.066(4) 0.030(3) 0.015(3) 0.006(3) 0.043(4)
N4 0.063(4) 0.064(4) 0.027(3) 0.015(3) 0.008(3) 0.025(3)
N5 0.069(4) 0.072(4) 0.029(3) -0.006(3) -0.012(3) 0.040(4)
N6 0.060(4) 0.077(4) 0.033(3) -0.006(3) -0.014(3) 0.030(4)
N7 0.047(4) 0.083(4) 0.027(2) -0.007(3) -0.008(2) 0.031(3)
N8 0.061(4) 0.075(4) 0.029(3) -0.009(3) -0.011(3) 0.033(4)
O1 0.083(4) 0.073(4) 0.028(2) 0.001(2) 0.002(2) 0.033(3)
O2 0.060(3) 0.060(3) 0.031(2) 0.008(2) 0.008(2) 0.032(3)
O3 0.078(4) 0.062(3) 0.028(2) 0.009(2) 0.009(2) 0.027(3)
O4 0.066(3) 0.074(4) 0.029(2) 0.019(2) 0.010(2) 0.037(3)
O5 0.072(4) 0.089(4) 0.029(2) -0.002(2) -0.003(2) 0.041(3)
O6 0.081(4) 0.085(4) 0.028(2) -0.007(2) -0.021(2) 0.043(3)
O7 0.081(4) 0.100(4) 0.025(2) 0.004(2) -0.003(2) 0.052(4)
O8 0.059(3) 0.062(3) 0.028(2) 0.000(2) -0.016(2) 0.023(3)
O1W 0.040(3) 0.028(2) 0.080(3) 0.025(2) 0.014(2) 0.021(2)
O2W 0.044(3) 0.042(3) 0.160(5) 0.017(3) -0.004(3) 0.022(3)
O3W 0.061(4) 0.077(4) 0.086(3) -0.014(3) 0.015(3) 0.039(3)
O4W 0.064(4) 0.070(4) 0.186(6) 0.019(4) 0.023(4) 0.044(4)
O5W 0.200(10) 0.200(10) 0.128(10) 0.000 0.000 0.100(5)
Zn1 0.0606(6) 0.0570(6) 0.0212(3) 0.0058(3) -0.0047(3) 0.0255(4)
Zn2 0.0583(6) 0.0654(6) 0.0226(3) -0.0104(3) -0.0055(3) 0.0343(5)

_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
C1 C2 1.488(10) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 O1 1.269(8) . ?
C2 C3 1.409(8) . ?
C3 C4 1.398(9) . ?
C3 H3 0.9300 . ?
C4 O2 1.289(7) . ?
C4 C5 1.501(7) . ?
C5 C10 1.363(9) . ?
C5 C6 1.388(9) . ?
C6 C7 1.388(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.380(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.390(9) . ?
C8 N2 1.441(7) . ?
C9 C10 1.395(8) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 N1 1.305(7) . ?
C11 N2 1.365(8) . ?
C11 H11 0.9300 . ?
C12 C17 1.388(8) . ?
C12 N1 1.395(9) . ?
C12 C13 1.413(9) . ?
C13 C14 1.359(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.407(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.386(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.388(10) . ?
C16 H16 0.9300 . ?
C17 N2 1.396(8) . ?
C18 C19 1.530(10) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 O3 1.252(8) . ?
C19 C20 1.416(8) . ?
C20 C21 1.395(9) . ?
C20 H20 0.9300 . ?
C21 O4 1.259(8) . ?
C21 C22 1.503(7) . ?
C22 C27 1.351(8) . ?
C22 C23 1.394(9) . ?
C23 C24 1.401(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.373(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.373(9) . ?
C25 N4 1.435(7) . ?
C26 C27 1.399(8) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 N3 1.302(7) . ?
C28 N4 1.373(8) . ?
C28 H28 0.9300 . ?
C29 N3 1.394(8) . ?
C29 C30 1.396(9) . ?
C29 C34 1.406(8) . ?
C30 C31 1.385(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.402(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.383(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.388(10) . ?
C33 H33 0.9300 . ?
C34 N4 1.389(8) . ?
C35 C36 1.521(10) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 O5 1.246(8) . ?
C36 C37 1.418(8) . ?
C37 C38 1.399(10) . ?
C37 H37 0.9300 . ?
C38 O6 1.259(9) . ?
C38 C39 1.504(8) . ?
C39 C40 1.381(11) . ?
C39 C44 1.414(10) . ?
C40 C41 1.392(9) . ?
C40 H40 0.9300 . ?
C41 C42 1.375(10) . ?
C41 H41 0.9300 . ?
C42 C43 1.415(11) . ?
C42 N6 1.442(7) . ?
C43 C44 1.392(8) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 N5 1.302(7) . ?
C45 N6 1.362(8) . ?
C45 H45 0.9300 . ?
C46 N5 1.386(9) . ?
C46 C51 1.405(8) . ?
C46 C47 1.413(8) . ?
C47 C48 1.344(10) . ?
C47 H47 0.9300 . ?
C48 C49 1.397(10) . ?
C48 H48 0.9300 . ?
C49 C50 1.405(9) . ?
C49 H49 0.9300 . ?
C50 C51 1.371(10) . ?
C50 H50 0.9300 . ?
C51 N6 1.393(8) . ?
C52 C53 1.522(10) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 O7 1.247(8) . ?
C53 C54 1.423(8) . ?
C54 C55 1.381(9) . ?
C54 H54 0.9300 . ?
C55 O8 1.271(8) . ?
C55 C56 1.486(7) . ?
C56 C61 1.370(9) . ?
C56 C57 1.407(9) . ?
C57 C58 1.385(8) . ?
C57 H57 0.9300 . ?
C58 C59 1.384(9) . ?
C58 H58 0.9300 . ?
C59 C60 1.345(10) . ?
C59 N8 1.426(7) . ?
C60 C61 1.404(8) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C62 N7 1.310(7) . ?
C62 N8 1.340(8) . ?
C62 H62 0.9300 . ?
C63 N7 1.386(8) . ?
C63 C64 1.397(9) . ?
C63 C68 1.400(8) . ?
C64 C65 1.376(11) . ?
C64 H64 0.9300 . ?
C65 C66 1.362(10) . ?
C65 H65 0.9300 . ?
C66 C67 1.405(9) . ?
C66 H66 0.9300 . ?
C67 C68 1.388(10) . ?
C67 H67 0.9300 . ?
C68 N8 1.377(8) . ?
N1 Zn1 2.157(5) . ?
N3 Zn1 2.172(5) . ?
N5 Zn2 2.173(6) . ?
N7 Zn2 2.186(5) . ?
O1 Zn2 2.075(5) 8_644 ?
O2 Zn2 2.061(4) 8_644 ?
O3 Zn2 2.094(5) 2_645 ?
O4 Zn2 2.065(4) 2_645 ?
O5 Zn1 2.095(5) . ?
O6 Zn1 2.078(4) . ?
O7 Zn1 2.079(5) 4 ?
O8 Zn1 2.071(4) 4 ?
O1W H1W 0.8737 . ?
O1W H2W 0.8667 . ?
O2W H3W 0.8594 . ?
O2W H4W 0.8884 . ?
O3W H5W 0.8727 . ?
O3W H6W 0.8664 . ?
O4W H7W 0.8791 . ?
O4W H8W 0.8890 . ?
O5W H9W 0.8499 . ?
O5W H10W 0.8593 . ?
Zn1 O8 2.071(4) 7_444 ?
Zn1 O7 2.079(5) 7_444 ?
Zn2 O2 2.061(4) 6_665 ?
Zn2 O4 2.065(4) 3_765 ?
Zn2 O1 2.075(5) 6_665 ?
Zn2 O3 2.094(5) 3_765 ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 125.5(7) . . ?
O1 C2 C1 116.2(6) . . ?
C3 C2 C1 118.2(7) . . ?
C4 C3 C2 127.0(7) . . ?
C4 C3 H3 116.5 . . ?
C2 C3 H3 116.5 . . ?
O2 C4 C3 124.5(5) . . ?
O2 C4 C5 114.1(6) . . ?
C3 C4 C5 121.4(6) . . ?
C10 C5 C6 117.0(6) . . ?
C10 C5 C4 120.1(6) . . ?
C6 C5 C4 122.8(6) . . ?
C7 C6 C5 122.2(7) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C8 C7 C6 118.6(7) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C7 C8 C9 121.2(6) . . ?
C7 C8 N2 118.3(6) . . ?
C9 C8 N2 120.5(6) . . ?
C8 C9 C10 117.3(7) . . ?
C8 C9 H9 121.3 . . ?
C10 C9 H9 121.3 . . ?
C5 C10 C9 123.6(7) . . ?
C5 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
N1 C11 N2 113.5(6) . . ?
N1 C11 H11 123.2 . . ?
N2 C11 H11 123.2 . . ?
C17 C12 N1 110.7(6) . . ?
C17 C12 C13 119.6(7) . . ?
N1 C12 C13 129.6(6) . . ?
C14 C13 C12 117.8(7) . . ?
C14 C13 H13 121.1 . . ?
C12 C13 H13 121.1 . . ?
C13 C14 C15 121.4(7) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C16 C15 C14 122.4(7) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C15 C16 C17 115.3(7) . . ?
C15 C16 H16 122.4 . . ?
C17 C16 H16 122.4 . . ?
C12 C17 C16 123.6(6) . . ?
C12 C17 N2 104.6(6) . . ?
C16 C17 N2 131.8(6) . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C19 C20 126.1(7) . . ?
O3 C19 C18 116.5(6) . . ?
C20 C19 C18 117.4(7) . . ?
C21 C20 C19 126.0(7) . . ?
C21 C20 H20 117.0 . . ?
C19 C20 H20 117.0 . . ?
O4 C21 C20 127.0(6) . . ?
O4 C21 C22 114.5(6) . . ?
C20 C21 C22 118.5(7) . . ?
C27 C22 C23 117.7(5) . . ?
C27 C22 C21 121.4(6) . . ?
C23 C22 C21 120.6(6) . . ?
C22 C23 C24 120.8(7) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C25 C24 C23 119.4(7) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 120.6(6) . . ?
C24 C25 N4 119.7(6) . . ?
C26 C25 N4 119.7(6) . . ?
C25 C26 C27 118.5(7) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
C22 C27 C26 122.8(6) . . ?
C22 C27 H27 118.6 . . ?
C26 C27 H27 118.6 . . ?
N3 C28 N4 113.1(6) . . ?
N3 C28 H28 123.5 . . ?
N4 C28 H28 123.5 . . ?
N3 C29 C30 130.3(6) . . ?
N3 C29 C34 110.1(5) . . ?
C30 C29 C34 119.6(7) . . ?
C31 C30 C29 118.5(7) . . ?
C31 C30 H30 120.7 . . ?
C29 C30 H30 120.7 . . ?
C30 C31 C32 120.3(7) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C33 C32 C31 122.6(8) . . ?
C33 C32 H32 118.7 . . ?
C31 C32 H32 118.7 . . ?
C32 C33 C34 116.2(7) . . ?
C32 C33 H33 121.9 . . ?
C34 C33 H33 121.9 . . ?
C33 C34 N4 132.8(6) . . ?
C33 C34 C29 122.8(6) . . ?
N4 C34 C29 104.5(6) . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O5 C36 C37 125.5(7) . . ?
O5 C36 C35 117.3(6) . . ?
C37 C36 C35 117.2(7) . . ?
C38 C37 C36 126.1(7) . . ?
C38 C37 H37 117.0 . . ?
C36 C37 H37 117.0 . . ?
O6 C38 C37 126.8(6) . . ?
O6 C38 C39 114.4(7) . . ?
C37 C38 C39 118.8(7) . . ?
C40 C39 C44 119.1(6) . . ?
C40 C39 C38 121.3(7) . . ?
C44 C39 C38 119.4(7) . . ?
C39 C40 C41 122.5(8) . . ?
C39 C40 H40 118.8 . . ?
C41 C40 H40 118.8 . . ?
C42 C41 C40 118.1(8) . . ?
C42 C41 H41 121.0 . . ?
C40 C41 H41 121.0 . . ?
C41 C42 C43 121.6(6) . . ?
C41 C42 N6 121.1(7) . . ?
C43 C42 N6 117.3(6) . . ?
C44 C43 C42 119.4(8) . . ?
C44 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
C43 C44 C39 119.4(8) . . ?
C43 C44 H44 120.3 . . ?
C39 C44 H44 120.3 . . ?
N5 C45 N6 113.8(7) . . ?
N5 C45 H45 123.1 . . ?
N6 C45 H45 123.1 . . ?
N5 C46 C51 109.8(6) . . ?
N5 C46 C47 131.3(6) . . ?
C51 C46 C47 118.9(7) . . ?
C48 C47 C46 118.6(7) . . ?
C48 C47 H47 120.7 . . ?
C46 C47 H47 120.7 . . ?
C47 C48 C49 122.1(7) . . ?
C47 C48 H48 118.9 . . ?
C49 C48 H48 118.9 . . ?
C48 C49 C50 120.9(8) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
C51 C50 C49 116.6(7) . . ?
C51 C50 H50 121.7 . . ?
C49 C50 H50 121.7 . . ?
C50 C51 N6 132.2(6) . . ?
C50 C51 C46 122.8(7) . . ?
N6 C51 C46 104.8(6) . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O7 C53 C54 126.0(7) . . ?
O7 C53 C52 116.4(6) . . ?
C54 C53 C52 117.6(7) . . ?
C55 C54 C53 127.0(7) . . ?
C55 C54 H54 116.5 . . ?
C53 C54 H54 116.5 . . ?
O8 C55 C54 124.6(6) . . ?
O8 C55 C56 114.5(6) . . ?
C54 C55 C56 120.9(6) . . ?
C61 C56 C57 117.2(6) . . ?
C61 C56 C55 119.7(6) . . ?
C57 C56 C55 123.0(6) . . ?
C58 C57 C56 120.5(7) . . ?
C58 C57 H57 119.7 . . ?
C56 C57 H57 119.7 . . ?
C59 C58 C57 120.7(7) . . ?
C59 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
C60 C59 C58 119.3(6) . . ?
C60 C59 N8 120.6(7) . . ?
C58 C59 N8 120.0(6) . . ?
C59 C60 C61 120.5(7) . . ?
C59 C60 H60 119.8 . . ?
C61 C60 H60 119.8 . . ?
C56 C61 C60 121.6(7) . . ?
C56 C61 H61 119.2 . . ?
C60 C61 H61 119.2 . . ?
N7 C62 N8 114.2(6) . . ?
N7 C62 H62 122.9 . . ?
N8 C62 H62 122.9 . . ?
N7 C63 C64 130.6(6) . . ?
N7 C63 C68 108.6(6) . . ?
C64 C63 C68 120.9(7) . . ?
C65 C64 C63 117.8(7) . . ?
C65 C64 H64 121.1 . . ?
C63 C64 H64 121.1 . . ?
C66 C65 C64 120.5(7) . . ?
C66 C65 H65 119.8 . . ?
C64 C65 H65 119.8 . . ?
C65 C66 C67 124.0(8) . . ?
C65 C66 H66 118.0 . . ?
C67 C66 H66 118.0 . . ?
C68 C67 C66 115.0(7) . . ?
C68 C67 H67 122.5 . . ?
C66 C67 H67 122.5 . . ?
N8 C68 C67 131.9(6) . . ?
N8 C68 C63 106.2(6) . . ?
C67 C68 C63 121.8(7) . . ?
C11 N1 C12 104.5(5) . . ?
C11 N1 Zn1 122.5(5) . . ?
C12 N1 Zn1 132.8(4) . . ?
C11 N2 C17 106.6(5) . . ?
C11 N2 C8 124.8(6) . . ?
C17 N2 C8 128.3(6) . . ?
C28 N3 C29 105.2(5) . . ?
C28 N3 Zn1 122.9(5) . . ?
C29 N3 Zn1 129.3(4) . . ?
C28 N4 C34 107.1(5) . . ?
C28 N4 C25 124.6(6) . . ?
C34 N4 C25 128.2(6) . . ?
C45 N5 C46 105.2(6) . . ?
C45 N5 Zn2 123.4(5) . . ?
C46 N5 Zn2 130.6(4) . . ?
C45 N6 C51 106.3(5) . . ?
C45 N6 C42 125.7(6) . . ?
C51 N6 C42 127.8(6) . . ?
C62 N7 C63 104.9(5) . . ?
C62 N7 Zn2 121.0(5) . . ?
C63 N7 Zn2 133.4(4) . . ?
C62 N8 C68 106.0(5) . . ?
C62 N8 C59 125.1(6) . . ?
C68 N8 C59 128.3(6) . . ?
C2 O1 Zn2 121.9(4) . 8_644 ?
C4 O2 Zn2 121.6(4) . 8_644 ?
C19 O3 Zn2 122.4(4) . 2_645 ?
C21 O4 Zn2 120.8(4) . 2_645 ?
C36 O5 Zn1 123.1(4) . . ?
C38 O6 Zn1 120.8(5) . . ?
C53 O7 Zn1 122.6(4) . 4 ?
C55 O8 Zn1 122.0(4) . 4 ?
H1W O1W H2W 106.8 . . ?
H3W O2W H4W 105.7 . . ?
H5W O3W H6W 106.6 . . ?
H7W O4W H8W 106.2 . . ?
H9W O5W H10W 113.0 . . ?
O8 Zn1 O6 177.5(2) 7_444 . ?
O8 Zn1 O7 88.54(18) 7_444 7_444 ?
O6 Zn1 O7 89.80(19) . 7_444 ?
O8 Zn1 O5 92.99(18) 7_444 . ?
O6 Zn1 O5 88.68(19) . . ?
O7 Zn1 O5 178.46(17) 7_444 . ?
O8 Zn1 N1 86.59(18) 7_444 . ?
O6 Zn1 N1 91.67(19) . . ?
O7 Zn1 N1 92.1(2) 7_444 . ?
O5 Zn1 N1 88.2(2) . . ?
O8 Zn1 N3 92.60(19) 7_444 . ?
O6 Zn1 N3 89.2(2) . . ?
O7 Zn1 N3 90.4(2) 7_444 . ?
O5 Zn1 N3 89.3(2) . . ?
N1 Zn1 N3 177.3(2) . . ?
O2 Zn2 O4 177.8(2) 6_665 3_765 ?
O2 Zn2 O1 88.72(18) 6_665 6_665 ?
O4 Zn2 O1 89.76(18) 3_765 6_665 ?
O2 Zn2 O3 92.14(17) 6_665 3_765 ?
O4 Zn2 O3 89.36(18) 3_765 3_765 ?
O1 Zn2 O3 178.97(19) 6_665 3_765 ?
O2 Zn2 N5 93.17(19) 6_665 . ?
O4 Zn2 N5 88.45(19) 3_765 . ?
O1 Zn2 N5 90.9(2) 6_665 . ?
O3 Zn2 N5 89.6(2) 3_765 . ?
O2 Zn2 N7 86.85(18) 6_665 . ?
O4 Zn2 N7 91.59(18) 3_765 . ?
O1 Zn2 N7 91.5(2) 6_665 . ?
O3 Zn2 N7 88.0(2) 3_765 . ?
N5 Zn2 N7 177.6(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W O1W 0.87 2.10 2.931(7) 158.6 3_765
O2W H3W O2W 0.86 2.09 2.899(8) 156.9 3_565
O3W H5W O3W 0.87 2.11 2.852(8) 142.8 2_765
O4W H7W O4W 0.88 2.20 2.923(9) 139.8 3_665
O5W H10W O3W 0.86 2.22 2.896(11) 135.4 3_565

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         1.403
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.096