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


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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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#  fide research purposes only. It may contain copyright material 
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data_Co_p21
_database_code_depnum_ccdc_archive 'CCDC 865905'
#TrackingRef 'Co_P21.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C159 H0 Co5 O25'
_chemical_formula_weight         2604.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21

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

_cell_length_a                   19.3772(8)
_cell_length_b                   34.3744(10)
_cell_length_c                   20.7308(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.432(2)
_cell_angle_gamma                90.00
_cell_volume                     12470.3(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2578
_exptl_absorpt_coefficient_mu    2.869
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7624
_exptl_absorpt_correction_T_max  0.7624
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            31032
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_sigmaI/netI    0.1377
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         42.08
_reflns_number_total             14527
_reflns_number_gt                9315
_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^)+(0.1000P)^2^+0.2813P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.006(4)
_refine_ls_number_reflns         14527
_refine_ls_number_parameters     765
_refine_ls_number_restraints     200
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0602
_refine_ls_wR_factor_ref         0.1655
_refine_ls_wR_factor_gt          0.1493
_refine_ls_goodness_of_fit_ref   0.813
_refine_ls_restrained_S_all      0.808
_refine_ls_shift/su_max          0.032
_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
C137 C -0.1285(9) 0.3723(5) 0.8648(8) 0.124(5) Uiso 1 1 d U . .
C156 C -0.1294(8) 0.3407(5) 0.9100(8) 0.122(5) Uiso 1 1 d U . .
C155 C -0.0655(11) 0.3851(5) 0.8579(9) 0.154(6) Uiso 1 1 d U . .
C150 C 0.8177(6) 0.8157(3) 1.1786(5) 0.057(3) Uiso 1 1 d U . .
C158 C 0.7800(5) 0.7940(3) 1.2133(5) 0.054(3) Uiso 1 1 d U . .
C151 C 0.8488(6) 0.7964(3) 1.1380(6) 0.066(3) Uiso 1 1 d U . .
C33 C -0.0568(7) 0.6220(3) 0.9933(6) 0.078(4) Uiso 1 1 d U . .
C34 C -0.1110(8) 0.6068(4) 0.9258(7) 0.108(5) Uiso 1 1 d U . .
C35 C -0.0772(8) 0.5908(4) 0.8796(7) 0.111(5) Uiso 1 1 d U . .
Co1 Co 0.28392(8) 0.42953(5) 0.66044(8) 0.0510(5) Uani 1 1 d U . .
Co2 Co 0.47069(8) 0.42362(4) 0.71285(8) 0.0445(5) Uani 1 1 d U . .
Co3 Co 0.14226(9) 0.55636(5) 0.80860(9) 0.0568(5) Uani 1 1 d U . .
Co4 Co 0.64996(9) 0.40875(5) 0.76436(9) 0.0569(5) Uani 1 1 d U . .
Co5 Co 0.24989(9) 0.51614(5) 0.72077(8) 0.0563(5) Uani 1 1 d U . .
O1 O 0.3001(4) 0.37289(18) 0.6717(3) 0.053(2) Uiso 1 1 d U . .
O2 O 0.3106(4) 0.45872(18) 0.7575(3) 0.0515(19) Uiso 1 1 d U . .
O6 O 0.4229(3) 0.42965(18) 0.7817(3) 0.0450(17) Uiso 1 1 d U . .
O8 O 0.5260(4) 0.47698(18) 0.7471(3) 0.0514(19) Uiso 1 1 d U . .
O7 O 0.4208(4) 0.37240(18) 0.6773(3) 0.054(2) Uiso 1 1 d U . .
O13 O 0.7453(5) 0.3787(3) 0.8329(4) 0.093 Uiso 1 1 d U . .
O11 O 0.6454(4) 0.46853(19) 0.7600(3) 0.062(2) Uiso 1 1 d U . .
O10 O 0.5686(3) 0.39184(18) 0.7936(4) 0.057(2) Uiso 1 1 d U . .
O9 O 0.5151(3) 0.41748(19) 0.6404(3) 0.057(2) Uiso 1 1 d U . .
O3 O 0.1669(3) 0.4252(2) 0.6027(3) 0.0529(19) Uiso 1 1 d U . .
O5 O 0.3695(3) 0.45794(17) 0.6408(3) 0.0463(18) Uiso 1 1 d U . .
O12 O 0.6213(4) 0.3832(2) 0.6707(4) 0.073(2) Uiso 1 1 d U . .
O4 O 0.2803(4) 0.4317(2) 0.5451(3) 0.073(2) Uiso 1 1 d U . .
O15 O 0.0964(4) 0.5815(2) 0.7121(4) 0.072(2) Uiso 1 1 d U . .
O18 O 0.2072(4) 0.4855(2) 0.6251(3) 0.062(2) Uiso 1 1 d U . .
O16 O 0.1871(4) 0.56596(19) 0.6734(3) 0.059(2) Uiso 1 1 d U . .
O19 O 0.3398(4) 0.53040(19) 0.6903(4) 0.070(2) Uiso 1 1 d U . .
O17 O 0.1628(4) 0.4982(2) 0.7498(4) 0.087(3) Uiso 1 1 d U . .
O14 O 0.2495(4) 0.5761(2) 0.8636(4) 0.070(2) Uiso 1 1 d U . .
O21 O 0.1075(5) 0.5866(2) 0.8722(4) 0.094(3) Uiso 1 1 d U . .
O20 O 0.3167(4) 0.5460(2) 0.8113(4) 0.067(2) Uiso 1 1 d U . .
C7 C 0.3721(6) 0.6166(3) 0.9539(6) 0.068(3) Uiso 1 1 d U . .
C2 C 0.3793(6) 0.5855(3) 0.9107(6) 0.072(4) Uiso 1 1 d U . .
C3 C 0.4491(6) 0.5748(3) 0.9112(5) 0.056(3) Uiso 1 1 d U . .
C5 C 0.5134(6) 0.6202(3) 1.0072(5) 0.057(3) Uiso 1 1 d U . .
C4 C 0.5155(5) 0.5912(3) 0.9607(5) 0.055(3) Uiso 1 1 d U . .
C6 C 0.4431(7) 0.6323(3) 1.0033(6) 0.075(4) Uiso 1 1 d U . .
C1 C 0.3018(7) 0.5673(3) 0.8557(6) 0.067(3) Uiso 1 1 d U . .
C12 C 0.6660(6) 0.6976(3) 1.1074(5) 0.052(3) Uiso 1 1 d U . .
C11 C 0.7306(5) 0.6730(3) 1.1411(5) 0.049(3) Uiso 1 1 d U . .
C8 C 0.5867(5) 0.6386(3) 1.0594(5) 0.046(3) Uiso 1 1 d U . .
C10 C 0.7212(5) 0.6308(3) 1.1370(5) 0.053(3) Uiso 1 1 d U . .
C13 C 0.5932(5) 0.6803(3) 1.0665(5) 0.054(3) Uiso 1 1 d U . .
C9 C 0.6496(6) 0.6151(3) 1.0940(5) 0.060(3) Uiso 1 1 d U . .
C14 C 0.8108(5) 0.6904(3) 1.1739(5) 0.042(3) Uiso 1 1 d U . .
C16 C 0.8237(5) 0.6587(3) 1.2953(5) 0.056(3) Uiso 1 1 d U . .
C15 C 0.8576(5) 0.6773(3) 1.2582(5) 0.040(3) Uiso 1 1 d U . .
C20 C 0.9309(6) 0.6913(3) 1.2896(6) 0.065(3) Uiso 1 1 d U . .
C17 C 0.8683(5) 0.6476(3) 1.3665(5) 0.049(3) Uiso 1 1 d U . .
C24 C 1.0842(6) 0.6079(3) 1.6052(5) 0.056(3) Uiso 1 1 d U . .
C26 C 1.0665(6) 0.6319(3) 1.4880(5) 0.052(3) Uiso 1 1 d U . .
C19 C 0.9786(5) 0.6795(3) 1.3631(5) 0.055(3) Uiso 1 1 d U . .
C23 C 1.0128(6) 0.6227(3) 1.5913(6) 0.073(4) Uiso 1 1 d U . .
C18 C 0.9428(6) 0.6581(3) 1.3997(5) 0.052(3) Uiso 1 1 d U . .
C25 C 1.1159(6) 0.6132(3) 1.5561(6) 0.072(4) Uiso 1 1 d U . .
C22 C 0.9641(6) 0.6398(3) 1.5235(6) 0.062(3) Uiso 1 1 d U . .
C21 C 0.9927(6) 0.6440(3) 1.4717(5) 0.055(3) Uiso 1 1 d U . .
C27 C 0.8488(6) 0.6727(3) 1.1298(6) 0.064(3) Uiso 1 1 d U . .
C29 C 0.8406(6) 0.6610(3) 1.0091(6) 0.067(3) Uiso 1 1 d U . .
C32 C 0.9164(6) 0.6472(3) 1.1565(6) 0.080(4) Uiso 1 1 d U . .
C30 C 0.9081(6) 0.6382(3) 1.0383(6) 0.063(3) Uiso 1 1 d U . .
C28 C 0.8113(6) 0.6765(3) 1.0544(6) 0.060(3) Uiso 1 1 d U . .
C31 C 0.9456(6) 0.6303(3) 1.1106(6) 0.066(3) Uiso 1 1 d U . .
O22 O -0.0005(6) 0.5589(3) 0.8041(6) 0.145(4) Uiso 1 1 d U . .
C38 C 0.0537(9) 0.6062(5) 0.9674(9) 0.133(5) Uiso 1 1 d U . .
C37 C 0.0033(8) 0.5928(4) 0.8995(7) 0.093(4) Uiso 1 1 d U . .
C36 C 0.0495(10) 0.5772(4) 0.8553(8) 0.105(5) Uiso 1 1 d U . .
O23 O 0.1420(4) 0.5023(2) 0.8463(4) 0.090(3) Uiso 1 1 d U . .
C39 C 0.5556(8) 0.3943(4) 0.6302(6) 0.083(4) Uiso 1 1 d U . .
O24 O 0.6462(5) 0.4205(3) 0.8939(4) 0.109(3) Uiso 1 1 d U . .
C40 C 0.5910(9) 0.3973(4) 0.8611(8) 0.113(5) Uiso 1 1 d U . .
C44 C 0.4414(7) 0.3219(3) 1.0171(6) 0.078(4) Uiso 1 1 d U . .
C45 C 0.4757(6) 0.3265(3) 1.0896(6) 0.075(4) Uiso 1 1 d U . .
C41 C 0.3611(5) 0.2909(3) 1.0910(5) 0.052(3) Uiso 1 1 d U . .
C43 C 0.3709(5) 0.3013(3) 0.9794(5) 0.050(3) Uiso 1 1 d U . .
C42 C 0.3342(5) 0.2873(3) 1.0143(5) 0.052(3) Uiso 1 1 d U . .
C46 C 0.4339(7) 0.3130(3) 1.1246(6) 0.085(4) Uiso 1 1 d U . .
C47 C 0.4843(7) 0.3434(4) 0.9741(7) 0.095(4) Uiso 1 1 d U . .
C49 C 0.5012(7) 0.3540(4) 0.8689(6) 0.088(4) Uiso 1 1 d U . .
C51 C 0.5820(8) 0.3910(4) 0.9733(8) 0.120(5) Uiso 1 1 d U . .
C48 C 0.4613(8) 0.3298(4) 0.9056(8) 0.118(5) Uiso 1 1 d U . .
C50 C 0.5521(6) 0.3787(3) 0.8996(6) 0.066(3) Uiso 1 1 d U . .
C52 C 0.3494(5) 0.2930(3) 1.2082(5) 0.048(3) Uiso 1 1 d U . .
C56 C 0.4538(6) 0.2934(3) 1.3276(6) 0.070(4) Uiso 1 1 d U . .
C57 C 0.4219(6) 0.2772(3) 1.2580(6) 0.079(4) Uiso 1 1 d U . .
C55 C 0.4159(6) 0.3210(3) 1.3465(5) 0.055(3) Uiso 1 1 d U . .
C54 C 0.3452(6) 0.3321(3) 1.3042(6) 0.068(3) Uiso 1 1 d U . .
C53 C 0.3137(6) 0.3191(3) 1.2332(6) 0.070(3) Uiso 1 1 d U . .
C58 C 0.3174(5) 0.2767(3) 1.1301(5) 0.041(3) Uiso 1 1 d U . .
C60 C 0.4501(5) 0.3357(2) 1.4243(3) 0.073(4) Uiso 1 1 d GU . .
C59 C 0.5245(4) 0.32557(19) 1.4708(4) 0.062 Uiso 1 1 d GU . .
C127 C 0.5599(3) 0.3433(2) 1.5373(4) 0.095 Uiso 1 1 d GU . .
C128 C 0.5210(5) 0.3713(2) 1.5573(3) 0.061(3) Uiso 1 1 d GU . .
C129 C 0.4467(5) 0.3815(2) 1.5109(5) 0.088 Uiso 1 1 d GU . .
C61 C 0.4113(3) 0.3637(3) 1.4444(4) 0.120 Uiso 1 1 d GU . .
C62 C 0.3471(5) 0.1517(3) 1.1635(5) 0.056(3) Uiso 1 1 d U . .
C66 C 0.3622(5) 0.2092(3) 1.1064(5) 0.052(3) Uiso 1 1 d U . .
C65 C 0.3231(5) 0.2313(3) 1.1352(5) 0.040(3) Uiso 1 1 d U . .
C67 C 0.3715(5) 0.1670(3) 1.1211(5) 0.048(3) Uiso 1 1 d U . .
C63 C 0.3083(6) 0.1758(4) 1.1976(6) 0.073(4) Uiso 1 1 d U . .
C64 C 0.2940(5) 0.2151(3) 1.1822(5) 0.057(3) Uiso 1 1 d U . .
C73 C 0.4430(5) 0.0514(3) 1.2071(5) 0.055(3) Uiso 1 1 d U . .
C68 C 0.3909(6) 0.0293(3) 1.2233(5) 0.053(3) Uiso 1 1 d U . .
C69 C 0.3236(6) 0.0452(3) 1.2207(5) 0.065(3) Uiso 1 1 d U . .
C71 C 0.3638(5) 0.1094(3) 1.1864(5) 0.050(3) Uiso 1 1 d U . .
C72 C 0.4304(5) 0.0921(3) 1.1876(5) 0.052(3) Uiso 1 1 d U . .
C70 C 0.3112(6) 0.0858(3) 1.2023(6) 0.074(4) Uiso 1 1 d U . .
C74 C 0.2362(6) 0.2905(3) 1.0859(5) 0.053(3) Uiso 1 1 d U . .
C75 C 0.2256(5) 0.3300(3) 1.0707(5) 0.054(3) Uiso 1 1 d U . .
O25 O 0.7903(7) 0.4129(4) 0.7745(8) 0.209(6) Uiso 1 1 d U . .
C77 C 0.1543(6) 0.4595(4) 0.5976(6) 0.066(3) Uiso 1 1 d U . .
C78 C -0.2995(5) 0.5473(3) 0.3464(5) 0.045(3) Uiso 1 1 d U . .
C81 C -0.1529(5) 0.5158(3) 0.4237(5) 0.056(3) Uiso 1 1 d U . .
C80 C -0.2136(6) 0.5020(3) 0.4368(5) 0.067(3) Uiso 1 1 d U . .
C79 C -0.2907(6) 0.5164(3) 0.3949(5) 0.064(3) Uiso 1 1 d U . .
C83 C -0.2439(6) 0.5591(3) 0.3307(5) 0.053(3) Uiso 1 1 d U . .
C82 C -0.1648(6) 0.5453(3) 0.3684(6) 0.070(3) Uiso 1 1 d U . .
C84 C -0.4121(5) 0.5456(3) 0.2275(5) 0.051(3) Uiso 1 1 d U . .
C88 C -0.4038(6) 0.5026(3) 0.1324(5) 0.059(3) Uiso 1 1 d U . .
C89 C -0.3705(6) 0.5204(3) 0.2017(6) 0.063(3) Uiso 1 1 d U . .
C87 C -0.4814(6) 0.5131(3) 0.0852(6) 0.064(3) Uiso 1 1 d U . .
C86 C -0.5284(6) 0.5395(3) 0.1071(6) 0.059(3) Uiso 1 1 d U . .
C85 C -0.4924(6) 0.5541(3) 0.1777(6) 0.064(3) Uiso 1 1 d U . .
C91 C -0.3740(5) 0.6055(3) 0.3010(4) 0.027(2) Uiso 1 1 d U . .
C93 C -0.4014(5) 0.6715(3) 0.2475(5) 0.050(3) Uiso 1 1 d U . .
C94 C -0.3591(5) 0.6886(3) 0.3101(5) 0.042(3) Uiso 1 1 d U . .
C90 C -0.3242(5) 0.6242(3) 0.3652(5) 0.056(3) Uiso 1 1 d U . .
C92 C -0.4097(5) 0.6301(3) 0.2412(5) 0.049(3) Uiso 1 1 d U . .
C95 C -0.3204(5) 0.6653(3) 0.3714(5) 0.047(3) Uiso 1 1 d U . .
C96 C -0.3784(5) 0.5624(3) 0.3040(5) 0.041(3) Uiso 1 1 d U . .
C101 C -0.5060(5) 0.4744(3) -0.0934(5) 0.047(3) Uiso 1 1 d U . .
C100 C -0.5862(6) 0.4671(3) -0.1238(5) 0.049(3) Uiso 1 1 d U . .
C99 C -0.6324(5) 0.4728(3) -0.0927(5) 0.035(3) Uiso 1 1 d U . .
C97 C -0.5178(6) 0.4950(3) 0.0115(5) 0.051(3) Uiso 1 1 d U . .
C102 C -0.4728(5) 0.4903(3) -0.0242(5) 0.038(3) Uiso 1 1 d U . .
C98 C -0.5963(6) 0.4881(3) -0.0221(5) 0.052(3) Uiso 1 1 d U . .
C103 C -0.4341(5) 0.5516(3) 0.3369(5) 0.047(3) Uiso 1 1 d U . .
C106 C -0.5229(6) 0.5219(4) 0.4023(6) 0.073(3) Uiso 1 1 d U . .
C105 C -0.5116(6) 0.4990(3) 0.3551(6) 0.070(4) Uiso 1 1 d U . .
C104 C -0.4661(6) 0.5115(3) 0.3228(6) 0.076(4) Uiso 1 1 d U . .
C108 C -0.4509(5) 0.5742(3) 0.3809(5) 0.056(3) Uiso 1 1 d U . .
C107 C -0.4953(6) 0.5621(3) 0.4138(6) 0.071(3) Uiso 1 1 d U . .
C112 C -0.6281(5) 0.4737(3) 0.5283(5) 0.047(3) Uiso 1 1 d U . .
C113 C -0.5702(5) 0.4982(3) 0.5624(5) 0.050(3) Uiso 1 1 d U . .
C109 C -0.5634(7) 0.5062(3) 0.4482(6) 0.083(4) Uiso 1 1 d U . .
C111 C -0.6571(6) 0.4650(3) 0.4559(6) 0.081(4) Uiso 1 1 d U . .
C114 C -0.5354(6) 0.5126(3) 0.5225(6) 0.070(3) Uiso 1 1 d U . .
C110 C -0.6298(6) 0.4817(3) 0.4098(6) 0.068(3) Uiso 1 1 d U . .
C118 C -0.3605(6) 0.8111(3) 0.3231(5) 0.050(3) Uiso 1 1 d U . .
C117 C -0.2881(6) 0.7925(3) 0.3494(5) 0.063(3) Uiso 1 1 d U . .
C115 C -0.3547(6) 0.7314(3) 0.3181(5) 0.062(3) Uiso 1 1 d U . .
C119 C -0.4300(7) 0.7941(4) 0.2970(6) 0.091(4) Uiso 1 1 d U . .
C116 C -0.2870(6) 0.7517(3) 0.3486(5) 0.064(3) Uiso 1 1 d U . .
C120 C 0.0763(6) 0.4751(3) 0.5497(5) 0.050(3) Uiso 1 1 d U . .
C125 C 0.0630(6) 0.5141(4) 0.5339(6) 0.071(3) Uiso 1 1 d U . .
C123 C -0.0716(5) 0.5014(3) 0.4672(5) 0.047(3) Uiso 1 1 d U . .
C124 C -0.0130(6) 0.5250(3) 0.4873(5) 0.057(3) Uiso 1 1 d U . .
C121 C 0.0156(7) 0.4480(3) 0.5282(6) 0.082(4) Uiso 1 1 d U . .
C122 C -0.0612(6) 0.4626(3) 0.4870(5) 0.065(3) Uiso 1 1 d U . .
C126 C 0.3372(7) 0.4535(3) 0.5720(6) 0.066(3) Uiso 1 1 d U . .
C130 C 0.1489(6) 0.3452(3) 1.0291(5) 0.061(3) Uiso 1 1 d U . .
C131 C 0.0892(6) 0.3206(3) 1.0039(5) 0.059(3) Uiso 1 1 d U . .
C132 C 0.0982(6) 0.2824(4) 1.0171(6) 0.072(4) Uiso 1 1 d U . .
C133 C 0.1727(6) 0.2639(3) 1.0594(5) 0.066(3) Uiso 1 1 d U . .
C134 C 0.0082(8) 0.3356(4) 0.9518(7) 0.097(4) Uiso 1 1 d U . .
C135 C 0.0109(9) 0.3657(5) 0.9084(8) 0.135(5) Uiso 1 1 d U . .
C136 C 0.7786(8) 0.3962(4) 0.8160(8) 0.095(5) Uiso 1 1 d U . .
C138 C 0.3599(6) 0.3573(3) 0.6758(5) 0.055(3) Uiso 1 1 d U . .
C139 C 0.5921(6) 0.4873(3) 0.7614(5) 0.048(3) Uiso 1 1 d U . .
C140 C 0.1317(6) 0.5822(3) 0.6726(6) 0.062(3) Uiso 1 1 d U . .
C143 C 0.7811(6) 0.7539(3) 1.2119(5) 0.060(3) Uiso 1 1 d U . .
C142 C 0.8123(5) 0.7350(3) 1.1721(5) 0.049(3) Uiso 1 1 d U . .
C141 C 0.8493(5) 0.7530(3) 1.1357(5) 0.053(3) Uiso 1 1 d U . .
C144 C 0.1565(7) 0.4837(4) 0.8013(7) 0.085(4) Uiso 1 1 d U . .
C149 C 0.1779(5) 0.3592(3) 0.8179(5) 0.047(3) Uiso 1 1 d U . .
C147 C 0.1786(6) 0.4228(4) 0.8720(6) 0.072(3) Uiso 1 1 d U . .
C148 C 0.1873(5) 0.3808(3) 0.8803(5) 0.061(3) Uiso 1 1 d U . .
C145 C 0.1587(5) 0.4191(3) 0.7512(6) 0.063(3) Uiso 1 1 d U . .
C146 C 0.1666(5) 0.4385(3) 0.8091(6) 0.057(3) Uiso 1 1 d U . .
C152 C 0.5404(7) 0.3702(4) 1.0063(7) 0.094(4) Uiso 1 1 d U . .
C153 C 0.3814(6) 0.4502(3) 0.7996(5) 0.051(3) Uiso 1 1 d U . .
C154 C 0.0195(9) 0.6219(4) 1.0124(7) 0.113(5) Uiso 1 1 d U . .
C157 C 0.1666(6) 0.3766(4) 0.7546(6) 0.076(4) Uiso 1 1 d U . .
C159 C -0.0526(9) 0.3198(4) 0.9633(8) 0.128(5) Uiso 1 1 d U . .
C160 C -0.4251(8) 0.7516(4) 0.2929(7) 0.104(4) Uiso 1 1 d U . .

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
Co1 0.0547(11) 0.0464(12) 0.0484(11) 0.0003(10) 0.0190(9) 0.0037(10)
Co2 0.0485(10) 0.0399(11) 0.0427(10) -0.0018(9) 0.0174(8) 0.0018(9)
Co3 0.0634(12) 0.0528(13) 0.0546(12) 0.0012(10) 0.0257(10) 0.0035(10)
Co4 0.0579(12) 0.0524(13) 0.0584(12) -0.0055(10) 0.0230(10) 0.0012(10)
Co5 0.0576(11) 0.0543(13) 0.0547(12) -0.0013(10) 0.0218(9) 0.0023(10)

_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
C137 C155 1.363(18) . ?
C137 C156 1.439(17) . ?
C137 C136 1.836(18) 1_455 ?
C156 C159 1.593(18) . ?
C155 C135 1.550(19) . ?
C150 C151 1.396(13) . ?
C150 C158 1.434(12) . ?
C150 C149 1.499(12) 2_657 ?
C158 C143 1.380(12) . ?
C151 C141 1.493(13) . ?
C33 C154 1.357(15) . ?
C33 C34 1.439(15) . ?
C33 C30 1.479(13) 1_455 ?
C34 C35 1.480(16) . ?
C35 C37 1.433(15) . ?
Co1 O1 1.970(7) . ?
Co1 O3 2.065(6) . ?
Co1 O2 2.105(6) . ?
Co1 O5 2.110(6) . ?
Co1 O18 2.348(7) . ?
Co1 O4 2.363(7) . ?
Co1 C77 2.502(11) . ?
Co2 O7 1.991(7) . ?
Co2 O6 2.019(6) . ?
Co2 O9 2.037(7) . ?
Co2 O8 2.089(7) . ?
Co2 O10 2.207(6) . ?
Co2 O5 2.225(6) . ?
Co3 O21 2.008(8) . ?
Co3 O15 2.003(7) . ?
Co3 O14 2.011(7) . ?
Co3 O23 2.017(8) . ?
Co3 C36 2.485(16) . ?
Co4 O12 1.980(7) . ?
Co4 O10 2.003(6) . ?
Co4 O13 2.060(8) . ?
Co4 O11 2.057(7) . ?
Co4 C136 2.293(14) . ?
Co5 O20 2.040(7) . ?
Co5 O16 2.086(7) . ?
Co5 O18 2.079(7) . ?
Co5 O17 2.114(8) . ?
Co5 O19 2.151(7) . ?
Co5 O2 2.256(6) . ?
O1 C138 1.246(10) . ?
O2 C153 1.304(10) . ?
O6 C153 1.240(10) . ?
O8 C139 1.236(10) . ?
O7 C138 1.278(10) . ?
O13 C136 1.046(15) . ?
O11 C139 1.228(10) . ?
O10 C40 1.288(14) . ?
O9 C39 1.201(12) . ?
O3 C77 1.201(11) . ?
O5 C126 1.297(11) . ?
O12 C39 1.246(12) . ?
O4 C126 1.249(11) . ?
O15 C140 1.273(11) . ?
O18 C77 1.293(11) . ?
O16 C140 1.203(11) . ?
O17 C144 1.230(13) . ?
O14 C1 1.136(11) . ?
O21 C36 1.074(15) . ?
O20 C1 1.301(12) . ?
C7 C6 1.422(13) . ?
C7 C2 1.440(13) . ?
C2 C3 1.396(13) . ?
C2 C1 1.573(14) . ?
C3 C4 1.376(12) . ?
C5 C4 1.397(12) . ?
C5 C6 1.394(13) . ?
C5 C8 1.506(12) . ?
C12 C11 1.421(11) . ?
C12 C13 1.427(12) . ?
C11 C10 1.457(12) . ?
C11 C14 1.526(12) . ?
C8 C9 1.378(12) . ?
C8 C13 1.441(12) . ?
C10 C9 1.396(12) . ?
C14 C27 1.525(13) . ?
C14 C142 1.533(12) . ?
C14 C15 1.648(12) . ?
C16 C15 1.367(12) . ?
C16 C17 1.406(12) . ?
C15 C20 1.370(12) . ?
C20 C19 1.460(12) . ?
C17 C18 1.355(11) . ?
C24 C23 1.383(12) . ?
C24 C25 1.407(13) . ?
C24 C140 1.574(13) 1_656 ?
C26 C21 1.384(12) . ?
C26 C25 1.470(12) . ?
C19 C18 1.430(12) . ?
C23 C22 1.440(13) . ?
C18 C21 1.470(12) . ?
C22 C21 1.412(12) . ?
C27 C28 1.419(12) . ?
C27 C32 1.473(13) . ?
C29 C28 1.396(13) . ?
C29 C30 1.418(12) . ?
C32 C31 1.425(13) . ?
C30 C31 1.383(12) . ?
C30 C33 1.479(13) 1_655 ?
O22 C36 1.256(15) . ?
C38 C37 1.403(16) . ?
C38 C154 1.458(17) . ?
C37 C36 1.622(17) . ?
O23 C144 1.258(13) . ?
C39 C128 1.58(6) 1_554 ?
O24 C40 1.271(14) . ?
C40 C50 1.459(15) . ?
C44 C45 1.368(13) . ?
C44 C43 1.434(13) . ?
C44 C47 1.635(15) . ?
C45 C46 1.380(14) . ?
C41 C42 1.451(12) . ?
C41 C46 1.484(13) . ?
C41 C58 1.486(12) . ?
C43 C42 1.305(11) . ?
C47 C48 1.376(15) . ?
C47 C152 1.360(15) . ?
C49 C50 1.248(13) . ?
C49 C48 1.540(16) . ?
C51 C152 1.451(16) . ?
C51 C50 1.447(15) . ?
C52 C53 1.362(12) . ?
C52 C57 1.446(13) . ?
C52 C58 1.568(12) . ?
C56 C55 1.356(12) . ?
C56 C57 1.416(13) . ?
C55 C54 1.327(12) . ?
C55 C60 1.544(11) . ?
C54 C53 1.403(13) . ?
C58 C74 1.517(12) . ?
C58 C65 1.566(12) . ?
C60 C59 1.3900 . ?
C60 C61 1.3900 . ?
C59 C127 1.3900 . ?
C127 C128 1.3900 . ?
C128 C129 1.3900 . ?
C128 C39 1.577(13) 1_556 ?
C129 C61 1.3900 . ?
C62 C67 1.277(11) . ?
C62 C63 1.487(13) . ?
C62 C71 1.520(13) . ?
C66 C65 1.374(11) . ?
C66 C67 1.479(12) . ?
C65 C64 1.431(12) . ?
C63 C64 1.388(13) . ?
C73 C68 1.414(12) . ?
C73 C72 1.449(12) . ?
C68 C69 1.394(12) . ?
C68 C139 1.483(12) 2_647 ?
C69 C70 1.439(13) . ?
C71 C72 1.410(12) . ?
C71 C70 1.448(13) . ?
C74 C75 1.390(12) . ?
C74 C133 1.438(12) . ?
C75 C130 1.458(12) . ?
O25 C136 1.136(17) . ?
C77 C120 1.506(13) . ?
C78 C83 1.317(11) . ?
C78 C79 1.421(12) . ?
C78 C96 1.493(11) . ?
C81 C80 1.398(12) . ?
C81 C82 1.471(13) . ?
C81 C123 1.523(12) . ?
C80 C79 1.455(12) . ?
C83 C82 1.468(12) . ?
C84 C89 1.432(12) . ?
C84 C85 1.482(12) . ?
C84 C96 1.545(12) . ?
C88 C89 1.436(12) . ?
C88 C87 1.444(12) . ?
C87 C86 1.487(13) . ?
C87 C97 1.514(12) . ?
C86 C85 1.416(12) . ?
C91 C92 1.412(11) . ?
C91 C90 1.419(11) . ?
C91 C96 1.487(11) . ?
C93 C94 1.339(11) . ?
C93 C92 1.432(12) . ?
C94 C95 1.414(11) . ?
C94 C115 1.479(13) . ?
C90 C95 1.416(12) . ?
C96 C103 1.550(12) . ?
C101 C102 1.406(11) . ?
C101 C100 1.425(11) . ?
C100 C99 1.325(11) . ?
C100 C153 1.548(12) 1_454 ?
C99 C98 1.423(11) . ?
C97 C102 1.375(11) . ?
C97 C98 1.396(12) . ?
C103 C108 1.339(12) . ?
C103 C104 1.489(13) . ?
C106 C105 1.344(13) . ?
C106 C107 1.466(14) . ?
C106 C109 1.567(14) . ?
C105 C104 1.384(13) . ?
C108 C107 1.372(12) . ?
C112 C113 1.336(11) . ?
C112 C111 1.389(12) . ?
C112 C126 1.512(13) 1_455 ?
C113 C114 1.363(12) . ?
C109 C114 1.415(13) . ?
C109 C110 1.453(14) . ?
C111 C110 1.399(13) . ?
C118 C119 1.350(13) . ?
C118 C117 1.421(12) . ?
C118 C138 1.589(13) 2_556 ?
C117 C116 1.405(13) . ?
C115 C116 1.376(12) . ?
C115 C160 1.414(14) . ?
C119 C160 1.469(15) . ?
C120 C125 1.378(13) . ?
C120 C121 1.414(13) . ?
C125 C124 1.421(12) . ?
C123 C124 1.308(11) . ?
C123 C122 1.387(12) . ?
C121 C122 1.452(13) . ?
C126 C112 1.512(13) 1_655 ?
C130 C131 1.342(12) . ?
C131 C132 1.340(12) . ?
C131 C134 1.562(14) . ?
C132 C133 1.472(13) . ?
C134 C135 1.386(17) . ?
C134 C159 1.407(16) . ?
C136 C137 1.836(18) 1_655 ?
C138 C118 1.589(13) 2_546 ?
C139 C68 1.483(12) 2_657 ?
C140 C24 1.574(13) 1_454 ?
C143 C142 1.378(12) . ?
C142 C141 1.391(12) . ?
C144 C146 1.565(15) . ?
C149 C157 1.370(12) . ?
C149 C148 1.433(12) . ?
C149 C150 1.499(12) 2_647 ?
C147 C146 1.337(12) . ?
C147 C148 1.453(13) . ?
C145 C146 1.323(12) . ?
C145 C157 1.468(13) . ?
C153 C100 1.548(12) 1_656 ?

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
C155 C137 C156 125.0(15) . . ?
C155 C137 C136 120.6(15) . 1_455 ?
C156 C137 C136 114.4(14) . 1_455 ?
C137 C156 C159 121.6(13) . . ?
C137 C155 C135 115.3(16) . . ?
C151 C150 C158 120.1(10) . . ?
C151 C150 C149 118.3(10) . 2_657 ?
C158 C150 C149 121.6(10) . 2_657 ?
C143 C158 C150 119.6(10) . . ?
C150 C151 C141 120.3(10) . . ?
C154 C33 C34 122.2(12) . . ?
C154 C33 C30 123.7(12) . 1_455 ?
C34 C33 C30 114.1(11) . 1_455 ?
C33 C34 C35 115.0(12) . . ?
C37 C35 C34 121.7(12) . . ?
O1 Co1 O3 94.3(3) . . ?
O1 Co1 O2 113.4(3) . . ?
O3 Co1 O2 110.3(3) . . ?
O1 Co1 O5 112.5(3) . . ?
O3 Co1 O5 132.8(2) . . ?
O2 Co1 O5 94.2(2) . . ?
O1 Co1 O18 153.4(3) . . ?
O3 Co1 O18 59.2(2) . . ?
O2 Co1 O18 76.8(2) . . ?
O5 Co1 O18 90.3(2) . . ?
O1 Co1 O4 94.9(3) . . ?
O3 Co1 O4 82.4(2) . . ?
O2 Co1 O4 147.2(3) . . ?
O5 Co1 O4 58.3(2) . . ?
O18 Co1 O4 85.3(2) . . ?
O1 Co1 C77 122.8(4) . . ?
O3 Co1 C77 28.5(3) . . ?
O2 Co1 C77 94.6(3) . . ?
O5 Co1 C77 113.9(3) . . ?
O18 Co1 C77 30.7(3) . . ?
O4 Co1 C77 82.7(3) . . ?
O7 Co2 O6 93.2(3) . . ?
O7 Co2 O9 85.8(3) . . ?
O6 Co2 O9 177.9(3) . . ?
O7 Co2 O8 177.2(3) . . ?
O6 Co2 O8 89.6(3) . . ?
O9 Co2 O8 91.4(3) . . ?
O7 Co2 O10 88.0(2) . . ?
O6 Co2 O10 91.2(2) . . ?
O9 Co2 O10 90.6(2) . . ?
O8 Co2 O10 91.6(2) . . ?
O7 Co2 O5 94.2(2) . . ?
O6 Co2 O5 83.1(2) . . ?
O9 Co2 O5 95.1(2) . . ?
O8 Co2 O5 86.4(2) . . ?
O10 Co2 O5 174.0(3) . . ?
O21 Co3 O15 107.6(3) . . ?
O21 Co3 O14 90.5(4) . . ?
O15 Co3 O14 109.2(3) . . ?
O21 Co3 O23 99.6(3) . . ?
O15 Co3 O23 135.3(3) . . ?
O14 Co3 O23 105.4(3) . . ?
O21 Co3 C36 24.9(4) . . ?
O15 Co3 C36 100.4(4) . . ?
O14 Co3 C36 115.2(5) . . ?
O23 Co3 C36 89.5(4) . . ?
O12 Co4 O10 104.1(3) . . ?
O12 Co4 O13 104.1(3) . . ?
O10 Co4 O13 103.6(3) . . ?
O12 Co4 O11 114.3(3) . . ?
O10 Co4 O11 106.1(3) . . ?
O13 Co4 O11 122.7(3) . . ?
O12 Co4 C136 99.5(4) . . ?
O10 Co4 C136 130.0(5) . . ?
O13 Co4 C136 27.1(4) . . ?
O11 Co4 C136 103.1(4) . . ?
O20 Co5 O16 91.8(3) . . ?
O20 Co5 O18 165.5(3) . . ?
O16 Co5 O18 93.1(2) . . ?
O20 Co5 O17 98.8(3) . . ?
O16 Co5 O17 89.9(3) . . ?
O18 Co5 O17 94.9(3) . . ?
O20 Co5 O19 83.2(3) . . ?
O16 Co5 O19 93.3(3) . . ?
O18 Co5 O19 82.8(3) . . ?
O17 Co5 O19 176.2(3) . . ?
O20 Co5 O2 95.5(3) . . ?
O16 Co5 O2 172.5(2) . . ?
O18 Co5 O2 79.3(2) . . ?
O17 Co5 O2 90.7(3) . . ?
O19 Co5 O2 85.9(2) . . ?
C138 O1 Co1 121.9(7) . . ?
C153 O2 Co1 106.7(6) . . ?
C153 O2 Co5 132.0(6) . . ?
Co1 O2 Co5 102.4(3) . . ?
C153 O6 Co2 145.4(7) . . ?
C139 O8 Co2 131.4(7) . . ?
C138 O7 Co2 131.6(7) . . ?
C136 O13 Co4 88.9(10) . . ?
C139 O11 Co4 123.0(7) . . ?
C40 O10 Co4 110.2(8) . . ?
C40 O10 Co2 122.1(8) . . ?
Co4 O10 Co2 99.1(3) . . ?
C39 O9 Co2 135.6(8) . . ?
C77 O3 Co1 96.4(7) . . ?
C126 O5 Co1 96.2(6) . . ?
C126 O5 Co2 123.1(6) . . ?
Co1 O5 Co2 99.4(2) . . ?
C39 O12 Co4 107.5(8) . . ?
C126 O4 Co1 85.9(7) . . ?
C140 O15 Co3 121.3(7) . . ?
C77 O18 Co5 133.2(7) . . ?
C77 O18 Co1 81.3(6) . . ?
Co5 O18 Co1 100.3(3) . . ?
C140 O16 Co5 136.4(7) . . ?
C144 O17 Co5 139.0(8) . . ?
C1 O14 Co3 126.6(8) . . ?
C36 O21 Co3 103.2(11) . . ?
C1 O20 Co5 133.5(7) . . ?
C6 C7 C2 114.0(10) . . ?
C3 C2 C7 122.8(10) . . ?
C3 C2 C1 121.4(11) . . ?
C7 C2 C1 115.4(10) . . ?
C4 C3 C2 119.4(10) . . ?
C4 C5 C6 119.4(10) . . ?
C4 C5 C8 119.7(9) . . ?
C6 C5 C8 120.9(10) . . ?
C3 C4 C5 120.7(10) . . ?
C5 C6 C7 123.2(10) . . ?
O14 C1 O20 137.3(11) . . ?
O14 C1 C2 115.0(11) . . ?
O20 C1 C2 107.7(10) . . ?
C11 C12 C13 118.8(9) . . ?
C12 C11 C10 120.0(9) . . ?
C12 C11 C14 119.9(9) . . ?
C10 C11 C14 119.6(8) . . ?
C9 C8 C13 120.6(9) . . ?
C9 C8 C5 118.7(9) . . ?
C13 C8 C5 120.3(9) . . ?
C9 C10 C11 119.1(9) . . ?
C12 C13 C8 119.7(9) . . ?
C8 C9 C10 121.4(10) . . ?
C27 C14 C11 103.7(8) . . ?
C27 C14 C142 111.4(8) . . ?
C11 C14 C142 114.1(8) . . ?
C27 C14 C15 109.9(7) . . ?
C11 C14 C15 110.9(7) . . ?
C142 C14 C15 106.9(7) . . ?
C15 C16 C17 119.4(9) . . ?
C16 C15 C20 123.2(9) . . ?
C16 C15 C14 123.0(8) . . ?
C20 C15 C14 113.2(8) . . ?
C15 C20 C19 117.4(9) . . ?
C18 C17 C16 120.1(9) . . ?
C23 C24 C25 120.7(10) . . ?
C23 C24 C140 122.8(10) . 1_656 ?
C25 C24 C140 116.4(10) . 1_656 ?
C21 C26 C25 123.0(10) . . ?
C18 C19 C20 117.6(9) . . ?
C24 C23 C22 122.0(10) . . ?
C17 C18 C19 121.4(9) . . ?
C17 C18 C21 121.4(10) . . ?
C19 C18 C21 116.8(9) . . ?
C24 C25 C26 116.4(10) . . ?
C21 C22 C23 118.6(10) . . ?
C26 C21 C22 119.0(9) . . ?
C26 C21 C18 120.6(9) . . ?
C22 C21 C18 120.2(9) . . ?
C28 C27 C32 114.9(10) . . ?
C28 C27 C14 118.3(9) . . ?
C32 C27 C14 126.3(10) . . ?
C28 C29 C30 119.5(10) . . ?
C31 C32 C27 122.4(10) . . ?
C31 C30 C29 122.0(11) . . ?
C31 C30 C33 116.1(10) . 1_655 ?
C29 C30 C33 121.9(10) . 1_655 ?
C29 C28 C27 122.8(10) . . ?
C30 C31 C32 118.0(10) . . ?
C37 C38 C154 116.9(14) . . ?
C38 C37 C35 120.4(13) . . ?
C38 C37 C36 111.1(13) . . ?
C35 C37 C36 128.2(13) . . ?
O21 C36 O22 138.2(17) . . ?
O21 C36 C37 118.1(15) . . ?
O22 C36 C37 103.3(14) . . ?
O21 C36 Co3 51.9(9) . . ?
O22 C36 Co3 87.1(9) . . ?
C37 C36 Co3 169.2(12) . . ?
C144 O23 Co3 98.3(8) . . ?
O9 C39 O12 129.8(12) . . ?
O9 C39 C128 117(4) . 1_554 ?
O12 C39 C128 113(4) . 1_554 ?
O24 C40 O10 119.1(14) . . ?
O24 C40 C50 119.7(14) . . ?
O10 C40 C50 121.2(14) . . ?
C45 C44 C43 123.8(11) . . ?
C45 C44 C47 115.1(11) . . ?
C43 C44 C47 121.0(10) . . ?
C44 C45 C46 114.9(11) . . ?
C42 C41 C46 112.4(9) . . ?
C42 C41 C58 123.3(9) . . ?
C46 C41 C58 124.1(9) . . ?
C42 C43 C44 119.8(10) . . ?
C43 C42 C41 123.5(10) . . ?
C45 C46 C41 125.3(11) . . ?
C48 C47 C152 124.9(14) . . ?
C48 C47 C44 113.2(12) . . ?
C152 C47 C44 121.8(12) . . ?
C50 C49 C48 124.7(12) . . ?
C152 C51 C50 107.5(12) . . ?
C47 C48 C49 108.6(12) . . ?
C49 C50 C51 127.5(13) . . ?
C49 C50 C40 120.0(13) . . ?
C51 C50 C40 112.5(12) . . ?
C53 C52 C57 118.1(10) . . ?
C53 C52 C58 126.0(9) . . ?
C57 C52 C58 115.8(9) . . ?
C55 C56 C57 120.9(10) . . ?
C56 C57 C52 116.5(10) . . ?
C54 C55 C56 123.1(10) . . ?
C54 C55 C60 117.0(10) . . ?
C56 C55 C60 119.2(10) . . ?
C55 C54 C53 117.4(10) . . ?
C52 C53 C54 123.1(10) . . ?
C41 C58 C74 104.7(8) . . ?
C41 C58 C52 112.3(8) . . ?
C74 C58 C52 111.1(8) . . ?
C41 C58 C65 109.0(8) . . ?
C74 C58 C65 112.2(8) . . ?
C52 C58 C65 107.6(7) . . ?
C59 C60 C61 120.0 . . ?
C59 C60 C55 119.6(7) . . ?
C61 C60 C55 119.7(7) . . ?
C60 C59 C127 120.0 . . ?
C128 C127 C59 120.0 . . ?
C129 C128 C127 120.0 . . ?
C129 C128 C39 115.2(8) . 1_556 ?
C127 C128 C39 124.8(8) . 1_556 ?
C128 C129 C61 120.0 . . ?
C129 C61 C60 120.0 . . ?
C67 C62 C63 120.6(11) . . ?
C67 C62 C71 121.1(10) . . ?
C63 C62 C71 118.0(10) . . ?
C65 C66 C67 119.6(9) . . ?
C66 C65 C64 122.2(9) . . ?
C66 C65 C58 123.9(9) . . ?
C64 C65 C58 113.3(8) . . ?
C62 C67 C66 119.8(10) . . ?
C64 C63 C62 121.7(10) . . ?
C63 C64 C65 115.9(10) . . ?
C68 C73 C72 122.3(9) . . ?
C69 C68 C73 122.0(10) . . ?
C69 C68 C139 120.6(10) . 2_647 ?
C73 C68 C139 117.3(10) . 2_647 ?
C68 C69 C70 116.0(10) . . ?
C72 C71 C70 119.2(10) . . ?
C72 C71 C62 118.6(9) . . ?
C70 C71 C62 122.0(9) . . ?
C71 C72 C73 117.0(9) . . ?
C71 C70 C69 123.3(10) . . ?
C75 C74 C133 121.0(9) . . ?
C75 C74 C58 117.2(9) . . ?
C133 C74 C58 121.8(9) . . ?
C74 C75 C130 119.8(9) . . ?
O3 C77 O18 123.1(10) . . ?
O3 C77 C120 121.1(11) . . ?
O18 C77 C120 115.3(11) . . ?
O3 C77 Co1 55.1(5) . . ?
O18 C77 Co1 68.0(6) . . ?
C120 C77 Co1 171.4(8) . . ?
C83 C78 C79 123.0(9) . . ?
C83 C78 C96 119.1(9) . . ?
C79 C78 C96 117.3(9) . . ?
C80 C81 C82 121.4(9) . . ?
C80 C81 C123 121.2(10) . . ?
C82 C81 C123 117.4(9) . . ?
C81 C80 C79 120.2(10) . . ?
C78 C79 C80 117.1(9) . . ?
C78 C83 C82 123.1(10) . . ?
C83 C82 C81 114.6(9) . . ?
C89 C84 C85 116.8(9) . . ?
C89 C84 C96 123.5(9) . . ?
C85 C84 C96 119.6(9) . . ?
C89 C88 C87 117.4(9) . . ?
C84 C89 C88 123.3(9) . . ?
C88 C87 C86 122.9(9) . . ?
C88 C87 C97 118.6(9) . . ?
C86 C87 C97 118.5(9) . . ?
C85 C86 C87 115.9(9) . . ?
C86 C85 C84 123.6(9) . . ?
C92 C91 C90 115.5(8) . . ?
C92 C91 C96 128.1(8) . . ?
C90 C91 C96 116.2(8) . . ?
C94 C93 C92 121.5(9) . . ?
C93 C94 C95 119.3(9) . . ?
C93 C94 C115 121.8(9) . . ?
C95 C94 C115 118.8(9) . . ?
C95 C90 C91 121.7(9) . . ?
C91 C92 C93 121.5(9) . . ?
C90 C95 C94 119.8(9) . . ?
C91 C96 C78 108.0(8) . . ?
C91 C96 C103 108.6(7) . . ?
C78 C96 C103 112.9(8) . . ?
C91 C96 C84 109.7(8) . . ?
C78 C96 C84 110.4(8) . . ?
C103 C96 C84 107.3(7) . . ?
C102 C101 C100 117.0(9) . . ?
C99 C100 C101 126.5(9) . . ?
C99 C100 C153 119.5(9) . 1_454 ?
C101 C100 C153 113.9(9) . 1_454 ?
C100 C99 C98 114.7(8) . . ?
C102 C97 C98 121.2(9) . . ?
C102 C97 C87 117.7(9) . . ?
C98 C97 C87 120.7(9) . . ?
C97 C102 C101 118.5(9) . . ?
C97 C98 C99 121.8(9) . . ?
C108 C103 C104 118.0(10) . . ?
C108 C103 C96 125.4(9) . . ?
C104 C103 C96 116.4(9) . . ?
C105 C106 C107 120.5(11) . . ?
C105 C106 C109 121.4(11) . . ?
C107 C106 C109 118.0(11) . . ?
C106 C105 C104 120.5(11) . . ?
C105 C104 C103 119.3(10) . . ?
C103 C108 C107 123.4(10) . . ?
C108 C107 C106 117.8(10) . . ?
C113 C112 C111 124.5(10) . . ?
C113 C112 C126 117.5(10) . 1_455 ?
C111 C112 C126 118.1(10) . 1_455 ?
C112 C113 C114 115.4(10) . . ?
C114 C109 C110 121.5(11) . . ?
C114 C109 C106 123.4(11) . . ?
C110 C109 C106 115.0(10) . . ?
C112 C111 C110 123.5(11) . . ?
C113 C114 C109 123.0(10) . . ?
C111 C110 C109 111.6(10) . . ?
C119 C118 C117 127.6(11) . . ?
C119 C118 C138 116.1(10) . 2_556 ?
C117 C118 C138 116.4(9) . 2_556 ?
C116 C117 C118 117.6(9) . . ?
C116 C115 C160 120.0(11) . . ?
C116 C115 C94 123.5(10) . . ?
C160 C115 C94 116.5(10) . . ?
C118 C119 C160 112.1(11) . . ?
C115 C116 C117 119.6(10) . . ?
C125 C120 C121 121.5(10) . . ?
C125 C120 C77 122.3(10) . . ?
C121 C120 C77 115.9(10) . . ?
C120 C125 C124 116.9(10) . . ?
C124 C123 C122 120.5(9) . . ?
C124 C123 C81 121.6(10) . . ?
C122 C123 C81 117.9(9) . . ?
C123 C124 C125 123.8(10) . . ?
C120 C121 C122 117.5(10) . . ?
C123 C122 C121 119.2(10) . . ?
O4 C126 O5 118.7(10) . . ?
O4 C126 C112 122.9(10) . 1_655 ?
O5 C126 C112 118.4(10) . 1_655 ?
C131 C130 C75 119.6(10) . . ?
C130 C131 C132 121.6(11) . . ?
C130 C131 C134 120.2(11) . . ?
C132 C131 C134 117.9(11) . . ?
C131 C132 C133 123.5(10) . . ?
C74 C133 C132 114.4(10) . . ?
C135 C134 C159 131.7(14) . . ?
C135 C134 C131 112.8(13) . . ?
C159 C134 C131 115.0(13) . . ?
C134 C135 C155 118.0(14) . . ?
O13 C136 O25 153.7(18) . . ?
O13 C136 C137 99.1(14) . 1_655 ?
O25 C136 C137 100.2(14) . 1_655 ?
O13 C136 Co4 64.0(9) . . ?
O25 C136 Co4 94.6(12) . . ?
C137 C136 Co4 162.5(11) 1_655 . ?
O1 C138 O7 130.6(10) . . ?
O1 C138 C118 115.6(9) . 2_546 ?
O7 C138 C118 113.8(9) . 2_546 ?
O11 C139 O8 129.7(10) . . ?
O11 C139 C68 113.8(10) . 2_657 ?
O8 C139 C68 116.3(10) . 2_657 ?
O16 C140 O15 134.8(11) . . ?
O16 C140 C24 116.8(10) . 1_454 ?
O15 C140 C24 108.1(10) . 1_454 ?
C158 C143 C142 119.9(10) . . ?
C141 C142 C143 125.2(10) . . ?
C141 C142 C14 118.5(9) . . ?
C143 C142 C14 116.1(9) . . ?
C142 C141 C151 114.6(9) . . ?
O17 C144 O23 125.0(13) . . ?
O17 C144 C146 115.9(12) . . ?
O23 C144 C146 119.1(12) . . ?
C157 C149 C148 123.1(10) . . ?
C157 C149 C150 117.6(10) . 2_647 ?
C148 C149 C150 119.3(10) . 2_647 ?
C146 C147 C148 118.6(11) . . ?
C149 C148 C147 116.3(10) . . ?
C146 C145 C157 119.3(10) . . ?
C145 C146 C147 125.8(11) . . ?
C145 C146 C144 116.5(11) . . ?
C147 C146 C144 117.6(11) . . ?
C47 C152 C51 126.3(13) . . ?
O6 C153 O2 124.0(9) . . ?
O6 C153 C100 119.3(9) . 1_656 ?
O2 C153 C100 116.7(9) . 1_656 ?
C33 C154 C38 123.4(13) . . ?
C149 C157 C145 116.7(10) . . ?
C134 C159 C156 108.0(13) . . ?
C115 C160 C119 122.8(12) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        42.08
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.040

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.035 0.009 -0.040 7597 2006 ' '
2 0.342 0.386 0.872 5 0 ' '
3 0.658 0.886 0.127 6 0 ' '


data_Zn_p21
_database_code_depnum_ccdc_archive 'CCDC 865906'
#TrackingRef 'Zn_P21.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C159 H O24 Zn4'
_chemical_formula_weight         2556.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21

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

_cell_length_a                   20.6536(3)
_cell_length_b                   33.4974(5)
_cell_length_c                   20.7926(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 118.6190(10)
_cell_angle_gamma                90.00
_cell_volume                     12627.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2534
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8660
_exptl_absorpt_correction_T_max  0.8660
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            59241
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0775
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.42
_diffrn_reflns_theta_max         55.19
_reflns_number_total             27767
_reflns_number_gt                20758
_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^)+(0.1000P)^2^+0.3465P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_number_reflns         27767
_refine_ls_number_parameters     747
_refine_ls_number_restraints     195
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0868
_refine_ls_wR_factor_ref         0.2226
_refine_ls_wR_factor_gt          0.2131
_refine_ls_goodness_of_fit_ref   1.320
_refine_ls_restrained_S_all      1.316
_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
Zn1 Zn 0.34864(5) 0.99806(3) 1.19185(5) 0.0410(2) Uani 1 1 d U . .
Zn2 Zn 0.15203(5) 1.06097(3) 0.80375(5) 0.0407(2) Uani 1 1 d U . .
Zn3 Zn 0.69720(5) -0.14971(3) 0.33633(5) 0.0486(2) Uani 1 1 d U . .
Zn4 Zn 0.25273(7) 1.02997(4) 0.99479(7) 0.063 Uiso 1 1 d U . .
O1 O 0.3491(3) 1.05453(14) 1.1984(2) 0.0415(11) Uiso 1 1 d U . .
O2 O 0.2489(2) 1.05690(14) 1.0855(2) 0.0370(10) Uiso 1 1 d U . .
O3 O 0.2454(3) 1.08920(14) 0.8417(3) 0.0437(12) Uiso 1 1 d U . .
O4 O 0.2606(2) 1.08354(13) 0.9561(2) 0.0333(10) Uiso 1 1 d U . .
O5 O 0.1406(3) 1.03394(15) 0.9365(2) 0.0415(11) Uiso 1 1 d U . .
O6 O 0.0921(3) 1.07962(15) 0.8453(3) 0.0472(12) Uiso 1 1 d U . .
O7 O 0.4128(3) 0.98212(15) 1.1513(3) 0.0483(12) Uiso 1 1 d U . .
O8 O 0.3639(3) 1.02491(15) 1.0603(2) 0.0430(11) Uiso 1 1 d U . .
O9 O 0.2577(3) 1.00243(14) 0.9121(2) 0.0383(11) Uiso 1 1 d U . .
O10 O 0.1624(3) 1.00391(17) 0.7992(3) 0.0574(14) Uiso 1 1 d U . .
O11 O 0.2571(3) 0.96799(14) 1.1505(2) 0.0438(11) Uiso 1 1 d U . .
O12 O 0.2426(3) 0.97435(14) 1.0357(2) 0.0391(11) Uiso 1 1 d U . .
O13 O 0.1047(3) 1.08094(18) 0.7054(3) 0.0669(15) Uiso 1 1 d U . .
O14 O 0.4084(3) 0.97756(16) 1.2912(3) 0.0559(14) Uiso 1 1 d U . .
O15 O 0.6999(3) -0.09254(15) 0.3384(3) 0.0516(12) Uiso 1 1 d U . .
O16 O 0.5829(5) -0.0884(3) 0.3232(5) 0.123(3) Uiso 1 1 d U . .
O17 O 0.8035(3) -0.16236(18) 0.3763(3) 0.0712(16) Uiso 1 1 d U . .
O18 O 0.7120(4) -0.1490(2) 0.4679(4) 0.094 Uiso 1 1 d U . .
O19 O 0.5472(4) -0.1415(2) 0.2087(3) 0.083 Uiso 1 1 d U . .
O20 O 0.6528(3) -0.16912(17) 0.2333(3) 0.0645(14) Uiso 1 1 d U . .
O21 O 0.6391(4) -0.1717(2) 0.3768(4) 0.099(2) Uiso 1 1 d U . .
O22 O 0.3269(4) 1.00147(19) 1.3185(3) 0.0773(16) Uiso 1 1 d U . .
O24 O 0.7734(5) -0.2195(3) 0.3841(4) 0.104 Uiso 1 1 d U . .
O25 O 0.0135(4) 1.0354(3) 0.6681(4) 0.104 Uiso 1 1 d U . .
C1 C 0.2096(4) 0.9865(2) 0.8559(4) 0.0371(16) Uiso 1 1 d U . .
C2 C 0.2088(4) 0.9409(2) 0.8556(4) 0.0395(16) Uiso 1 1 d U . .
C3 C 0.1495(5) 0.9200(3) 0.7996(4) 0.057(2) Uiso 1 1 d U . .
C4 C 0.1455(4) 0.8809(3) 0.8010(4) 0.053(2) Uiso 1 1 d U . .
C5 C 0.2015(4) 0.8578(2) 0.8555(4) 0.0466(18) Uiso 1 1 d U . .
C6 C 0.2570(4) 0.8774(2) 0.9102(4) 0.0439(17) Uiso 1 1 d U . .
C7 C 0.2617(4) 0.9199(2) 0.9099(4) 0.0463(18) Uiso 1 1 d U . .
C8 C 0.2849(4) 1.0917(2) 0.9110(4) 0.0472(18) Uiso 1 1 d U . .
C9 C 0.3604(4) 1.1075(2) 0.9417(4) 0.0409(17) Uiso 1 1 d U . .
C10 C 0.3875(5) 1.1133(3) 0.8938(5) 0.061(2) Uiso 1 1 d U . .
C11 C 0.4681(5) 1.1252(3) 0.9281(5) 0.070(2) Uiso 1 1 d U . .
C12 C 0.5053(4) 1.1353(2) 1.0002(4) 0.0469(18) Uiso 1 1 d U . .
C13 C 0.4735(4) 1.1307(2) 1.0433(4) 0.0454(18) Uiso 1 1 d U . .
C14 C 0.4014(5) 1.1165(2) 1.0145(4) 0.054(2) Uiso 1 1 d U . .
C15 C 0.2994(4) 1.0754(2) 1.1408(4) 0.0443(18) Uiso 1 1 d U . .
C16 C 0.3052(4) 1.1172(2) 1.1417(4) 0.0390(16) Uiso 1 1 d U . .
C17 C 0.2446(5) 1.1414(3) 1.0872(4) 0.055(2) Uiso 1 1 d U . .
C18 C 0.2463(5) 1.1815(3) 1.0865(4) 0.053(2) Uiso 1 1 d U . .
C19 C 0.3109(4) 1.2020(2) 1.1432(4) 0.0407(17) Uiso 1 1 d U . .
C20 C 0.3679(5) 1.1797(2) 1.1928(4) 0.0517(19) Uiso 1 1 d U . .
C21 C 0.3630(4) 1.1365(2) 1.1935(4) 0.0490(19) Uiso 1 1 d U . .
C22 C 0.2199(4) 0.9646(2) 1.0806(4) 0.0343(15) Uiso 1 1 d U . .
C23 C 0.1445(4) 0.9486(2) 1.0504(4) 0.0395(16) Uiso 1 1 d U . .
C24 C 0.1084(5) 0.9426(2) 1.0946(4) 0.054(2) Uiso 1 1 d U . .
C25 C 0.0395(5) 0.9282(3) 1.0679(4) 0.058(2) Uiso 1 1 d U . .
C26 C -0.0032(4) 0.9216(2) 0.9904(4) 0.0447(18) Uiso 1 1 d U . .
C27 C 0.0317(5) 0.9249(2) 0.9467(4) 0.0526(19) Uiso 1 1 d U . .
C28 C 0.1051(4) 0.9384(2) 0.9749(4) 0.0512(19) Uiso 1 1 d U . .
C29 C -0.0797(4) 0.9096(2) 0.9569(4) 0.0453(18) Uiso 1 1 d U . .
C30 C -0.1249(5) 0.9258(3) 0.9843(4) 0.056(2) Uiso 1 1 d U . .
C31 C -0.2014(4) 0.9148(2) 0.9502(4) 0.0491(19) Uiso 1 1 d U . .
C32 C -0.2311(4) 0.88941(19) 0.8897(3) 0.0316(15) Uiso 1 1 d U . .
C33 C -0.1863(5) 0.8712(2) 0.8664(4) 0.053(2) Uiso 1 1 d U . .
C34 C -0.1120(5) 0.8814(3) 0.9013(4) 0.054(2) Uiso 1 1 d U . .
C35 C 0.1954(4) 0.8139(2) 0.8545(4) 0.0368(16) Uiso 1 1 d U . .
C36 C 0.1647(5) 0.7901(3) 0.7897(4) 0.055(2) Uiso 1 1 d U . .
C37 C 0.1557(5) 0.7522(3) 0.7886(5) 0.060(2) Uiso 1 1 d U . .
C38 C 0.1851(4) 0.7290(2) 0.8543(3) 0.0304(15) Uiso 1 1 d U . .
C39 C 0.2209(5) 0.7506(3) 0.9207(4) 0.055(2) Uiso 1 1 d U . .
C40 C 0.2231(4) 0.7923(2) 0.9211(4) 0.0464(18) Uiso 1 1 d U . .
C41 C 0.1466(4) 0.6666(2) 0.7783(4) 0.0384(16) Uiso 1 1 d U . .
C42 C 0.0766(5) 0.6690(3) 0.7381(5) 0.063(2) Uiso 1 1 d U . .
C43 C 0.0371(6) 0.6542(3) 0.6625(5) 0.074(3) Uiso 1 1 d U . .
C44 C 0.0789(5) 0.6354(3) 0.6349(5) 0.065(2) Uiso 1 1 d U . .
C45 C 0.1527(5) 0.6304(3) 0.6787(5) 0.062(2) Uiso 1 1 d U . .
C46 C 0.1887(4) 0.6451(2) 0.7505(4) 0.0495(19) Uiso 1 1 d U . .
C47 C 0.2655(4) 0.6693(2) 0.9006(4) 0.0414(17) Uiso 1 1 d U . .
C48 C 0.3154(5) 0.6870(2) 0.8767(4) 0.0508(19) Uiso 1 1 d U . .
C49 C 0.2930(5) 0.6459(2) 0.9571(4) 0.052(2) Uiso 1 1 d U . .
C50 C -0.3131(4) 0.8772(2) 0.8506(4) 0.0364(16) Uiso 1 1 d U . .
C51 C -0.3524(4) 0.8942(2) 0.8908(4) 0.0444(18) Uiso 1 1 d U . .
C52 C -0.3674(5) 0.9361(2) 0.8878(4) 0.053(2) Uiso 1 1 d U . .
C53 C -0.4029(4) 0.9522(2) 0.9241(4) 0.0482(19) Uiso 1 1 d U . .
C54 C -0.4248(4) 0.9307(2) 0.9635(4) 0.0472(18) Uiso 1 1 d U . .
C55 C -0.4128(5) 0.8878(3) 0.9702(5) 0.065(2) Uiso 1 1 d U . .
C56 C -0.3747(4) 0.8719(2) 0.9362(4) 0.0422(17) Uiso 1 1 d U . .
C57 C -0.3540(4) 0.8954(2) 0.7730(4) 0.0454(18) Uiso 1 1 d U . .
C58 C -0.3224(5) 0.9121(3) 0.7390(4) 0.054(2) Uiso 1 1 d U . .
C59 C -0.3625(5) 0.9266(3) 0.6670(5) 0.063(2) Uiso 1 1 d U . .
C60 C -0.4395(5) 0.9238(2) 0.6281(4) 0.0531(19) Uiso 1 1 d U . .
C61 C -0.4744(4) 0.9057(2) 0.6640(4) 0.0489(19) Uiso 1 1 d U . .
C62 C -0.4334(4) 0.8894(2) 0.7336(4) 0.0427(17) Uiso 1 1 d U . .
C63 C -0.4841(4) 0.9407(2) 0.5561(4) 0.0461(17) Uiso 1 1 d U . .
C64 C -0.4527(5) 0.9403(3) 0.5054(5) 0.062(2) Uiso 1 1 d U . .
C65 C -0.4987(4) 0.9558(2) 0.4332(4) 0.0508(18) Uiso 1 1 d U . .
C66 C -0.5676(4) 0.9692(2) 0.4151(4) 0.0500(18) Uiso 1 1 d U . .
C67 C -0.5955(5) 0.9703(2) 0.4616(4) 0.059(2) Uiso 1 1 d U . .
C68 C -0.5517(5) 0.9551(2) 0.5331(4) 0.0559(19) Uiso 1 1 d U . .
C69 C -0.3130(4) 0.7465(2) 0.8564(4) 0.0413(17) Uiso 1 1 d U . .
C70 C -0.2706(4) 0.7724(2) 0.9194(4) 0.0509(19) Uiso 1 1 d U . .
C71 C -0.3543(4) 0.7669(2) 0.7906(4) 0.0407(16) Uiso 1 1 d U . .
C72 C 0.4180(4) 0.6498(2) 0.9702(4) 0.0431(17) Uiso 1 1 d U . .
C73 C 0.3913(5) 0.6771(2) 0.9114(4) 0.053(2) Uiso 1 1 d U . .
C74 C 0.3673(5) 0.6336(3) 0.9929(4) 0.057(2) Uiso 1 1 d U . .
C75 C 0.1832(4) 0.6830(2) 0.8556(4) 0.0379(16) Uiso 1 1 d U . .
C76 C 0.1420(4) 0.6658(2) 0.8948(4) 0.0342(15) Uiso 1 1 d U . .
C77 C 0.1296(4) 0.6258(2) 0.8916(4) 0.0438(18) Uiso 1 1 d U . .
C78 C 0.0927(5) 0.6078(2) 0.9252(4) 0.053(2) Uiso 1 1 d U . .
C79 C 0.0625(4) 0.6317(2) 0.9592(4) 0.0421(17) Uiso 1 1 d U . .
C80 C 0.0717(5) 0.6713(3) 0.9589(4) 0.058(2) Uiso 1 1 d U . .
C81 C 0.1081(4) 0.6904(2) 0.9241(4) 0.0414(17) Uiso 1 1 d U . .
C82 C 0.0242(4) 0.6142(2) 0.9979(4) 0.0487(19) Uiso 1 1 d U . .
C83 C 0.0238(5) 0.6320(3) 1.0570(5) 0.060(2) Uiso 1 1 d U . .
C85 C 0.6416(7) -0.0743(4) 0.3193(6) 0.097(3) Uiso 1 1 d U . .
C86 C 0.6420(6) -0.0289(3) 0.3263(5) 0.078(3) Uiso 1 1 d U . .
C87 C 0.5775(5) -0.0083(3) 0.2951(5) 0.066(2) Uiso 1 1 d U . .
C88 C 0.5773(5) 0.0332(3) 0.2897(5) 0.068(2) Uiso 1 1 d U . .
C89 C 0.6407(5) 0.0541(3) 0.3225(5) 0.071(2) Uiso 1 1 d U . .
C90 C 0.7115(7) 0.0326(4) 0.3686(7) 0.105(3) Uiso 1 1 d U . .
C91 C 0.7071(7) -0.0096(4) 0.3590(6) 0.093(3) Uiso 1 1 d U . .
C92 C 0.6401(4) 0.0983(2) 0.3247(4) 0.0499(18) Uiso 1 1 d U . .
C93 C 0.5892(5) 0.1196(3) 0.2643(4) 0.061(2) Uiso 1 1 d U . .
C94 C 0.5902(5) 0.1618(3) 0.2634(5) 0.070(2) Uiso 1 1 d U . .
C95 C 0.6392(4) 0.1820(2) 0.3216(4) 0.0479(17) Uiso 1 1 d U . .
C96 C 0.6843(5) 0.1608(3) 0.3857(5) 0.069(2) Uiso 1 1 d U . .
C97 C 0.6866(5) 0.1212(3) 0.3894(5) 0.067(2) Uiso 1 1 d U . .
C98 C 0.6416(4) 0.2294(2) 0.3290(4) 0.0523(18) Uiso 1 1 d U . .
C99 C 0.5893(4) 0.2434(2) 0.3605(4) 0.0449(17) Uiso 1 1 d U . .
C100 C 0.5615(4) 0.2160(2) 0.3935(4) 0.0526(18) Uiso 1 1 d U . .
C101 C 0.5160(6) 0.2316(3) 0.4233(5) 0.075(2) Uiso 1 1 d U . .
C102 C 0.5049(5) 0.2725(3) 0.4238(4) 0.060(2) Uiso 1 1 d U . .
C103 C 0.5310(4) 0.2983(2) 0.3885(4) 0.0508(18) Uiso 1 1 d U . .
C104 C 0.5741(4) 0.2831(2) 0.3598(4) 0.0525(19) Uiso 1 1 d U . .
C105 C 0.7184(5) 0.2423(2) 0.3728(4) 0.0547(19) Uiso 1 1 d U . .
C106 C 0.7752(5) 0.2232(2) 0.3614(4) 0.056(2) Uiso 1 1 d U . .
C107 C 0.8462(5) 0.2345(2) 0.3998(4) 0.0552(19) Uiso 1 1 d U . .
C108 C 0.8699(5) 0.2629(3) 0.4542(5) 0.067(2) Uiso 1 1 d U . .
C109 C 0.8212(5) 0.2812(3) 0.4712(5) 0.069(2) Uiso 1 1 d U . .
C110 C 0.7451(5) 0.2686(2) 0.4293(4) 0.0555(19) Uiso 1 1 d U . .
C111 C 0.4604(5) 0.2881(3) 0.4554(4) 0.060(2) Uiso 1 1 d U . .
C112 C 0.4102(5) 0.3174(3) 0.4239(5) 0.071(2) Uiso 1 1 d U . .
C113 C 0.3664(6) 0.3329(3) 0.4563(5) 0.080(3) Uiso 1 1 d U . .
C114 C 0.3781(6) 0.3167(3) 0.5217(6) 0.083(3) Uiso 1 1 d U . .
C115 C 0.4274(5) 0.2871(3) 0.5552(5) 0.073(2) Uiso 1 1 d U . .
C116 C 0.4732(7) 0.2699(4) 0.5243(7) 0.099(3) Uiso 1 1 d U . .
C117 C 0.6599(6) -0.1645(3) 0.4363(6) 0.072(2) Uiso 1 1 d U . .
C119 C 0.5481(5) -0.1791(2) 0.1062(4) 0.0552(19) Uiso 1 1 d U . .
C120 C 0.6056(4) 0.2457(2) 0.2505(4) 0.0385(15) Uiso 1 1 d U . .
C121 C 0.6510(5) 0.2656(3) 0.2190(5) 0.063(2) Uiso 1 1 d U . .
C122 C 0.6159(5) 0.2788(3) 0.1492(5) 0.065(2) Uiso 1 1 d U . .
C123 C 0.5417(5) 0.2769(2) 0.1078(4) 0.059(2) Uiso 1 1 d U . .
C124 C 0.4963(5) 0.2633(3) 0.1374(4) 0.061(2) Uiso 1 1 d U . .
C125 C 0.5283(5) 0.2487(3) 0.2029(4) 0.058(2) Uiso 1 1 d U . .
C126 C 0.9484(6) 0.2769(3) 0.4936(6) 0.082(3) Uiso 1 1 d U . .
C127 C 1.0068(7) 0.2441(4) 0.5135(6) 0.093(3) Uiso 1 1 d U . .
C128 C 1.0791(7) 0.2544(4) 0.5486(6) 0.099(3) Uiso 1 1 d U . .
C129 C 1.1019(7) 0.2917(4) 0.5686(6) 0.091(3) Uiso 1 1 d U . .
C130 C 1.0521(7) 0.3195(4) 0.5617(6) 0.096(3) Uiso 1 1 d U . .
C131 C 0.9712(7) 0.3127(4) 0.5229(6) 0.098(3) Uiso 1 1 d U . .
C133 C 0.5922(8) -0.1625(4) 0.1975(7) 0.100(3) Uiso 1 1 d U . .
C134 C 0.5955(6) -0.2029(3) 0.0936(5) 0.077(3) Uiso 1 1 d U . .
C135 C 0.5614(6) -0.2201(3) 0.0205(5) 0.076(3) Uiso 1 1 d U . .
C136 C 0.4930(6) -0.2077(3) -0.0289(5) 0.076(2) Uiso 1 1 d U . .
C137 C 0.4544(6) -0.1796(3) -0.0096(6) 0.083(3) Uiso 1 1 d U . .
C138 C 0.4889(7) -0.1667(3) 0.0646(6) 0.092(3) Uiso 1 1 d U . .
C139 C -0.4668(4) 0.9489(2) 0.9994(4) 0.0467(18) Uiso 1 1 d U . .
C140 C -0.4586(4) 0.9352(2) 1.0663(4) 0.052(2) Uiso 1 1 d U . .
C141 C -0.3158(4) 0.8317(2) 0.8515(4) 0.0409(17) Uiso 1 1 d U . .
C142 C -0.3545(4) 0.8093(2) 0.7891(4) 0.0411(17) Uiso 1 1 d U . .
C143 C -0.2742(4) 0.8089(2) 0.9182(4) 0.0396(17) Uiso 1 1 d U . .
C144 C 0.4080(4) 0.9975(2) 1.0950(4) 0.0354(15) Uiso 1 1 d U . .
C145 C -0.4960(4) 0.9496(2) 1.0973(4) 0.0405(16) Uiso 1 1 d U . .
C146 C -0.5458(4) 0.9822(2) 1.0635(4) 0.0427(17) Uiso 1 1 d U . .
C147 C -0.5551(5) 0.9972(3) 0.9970(5) 0.062(2) Uiso 1 1 d U . .
C148 C -0.5141(5) 0.9797(2) 0.9674(4) 0.053(2) Uiso 1 1 d U . .
C149 C 0.1000(4) 1.0613(2) 0.9044(4) 0.0472(18) Uiso 1 1 d U . .
C150 C -0.0174(5) 0.6165(3) 1.0890(5) 0.066(2) Uiso 1 1 d U . .
C151 C -0.0576(4) 0.5814(2) 1.0626(3) 0.0341(15) Uiso 1 1 d U . .
C152 C -0.0582(4) 0.5619(3) 1.0001(4) 0.0529(19) Uiso 1 1 d U . .
C153 C -0.0161(5) 0.5778(3) 0.9706(4) 0.056(2) Uiso 1 1 d U . .
C84 C 0.0463(4) 0.6155(2) 0.5634(3) 0.085(3) Uiso 1 1 d GU . .
C159 C 0.0793(4) 0.5819(3) 0.5523(4) 0.124(4) Uiso 1 1 d GU . .
C160 C 0.0510(5) 0.5654(2) 0.4827(5) 0.147(5) Uiso 1 1 d GU . .
C166 C -0.0104(5) 0.5824(3) 0.4242(4) 0.096(3) Uiso 1 1 d GU . .
C162 C -0.0433(4) 0.6159(3) 0.4353(4) 0.107(4) Uiso 1 1 d GU . .
C161 C -0.0150(5) 0.6325(2) 0.5049(4) 0.107(4) Uiso 1 1 d GU . .
C163 C 0.3832(5) 0.9829(2) 1.3304(4) 0.057(2) Uiso 1 1 d U . .
C165 C 0.8209(6) -0.1966(3) 0.3948(5) 0.077(3) Uiso 1 1 d U . .
C167 C 0.0486(8) 1.0670(4) 0.6565(7) 0.110(4) Uiso 1 1 d U . .

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 0.0392(6) 0.0466(6) 0.0363(5) 0.0045(4) 0.0173(5) 0.0027(5)
Zn2 0.0405(6) 0.0443(6) 0.0361(5) 0.0028(4) 0.0174(5) 0.0023(5)
Zn3 0.0481(6) 0.0505(6) 0.0478(5) -0.0010(5) 0.0234(5) 0.0007(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
Zn1 O1 1.896(5) . ?
Zn1 O11 1.942(5) . ?
Zn1 O14 1.954(5) . ?
Zn1 O7 1.956(5) . ?
Zn2 O13 1.915(6) . ?
Zn2 O6 1.921(5) . ?
Zn2 O10 1.930(6) . ?
Zn2 O3 1.944(5) . ?
Zn3 O21 1.913(7) . ?
Zn3 O15 1.916(5) . ?
Zn3 O17 1.986(6) . ?
Zn3 O20 1.992(6) . ?
Zn3 C117 2.587(9) . ?
Zn4 O9 1.998(4) . ?
Zn4 O4 2.004(4) . ?
Zn4 O8 2.040(5) . ?
Zn4 O5 2.040(5) . ?
Zn4 O12 2.100(5) . ?
Zn4 O2 2.126(4) . ?
O1 C15 1.342(9) . ?
O2 C15 1.283(8) . ?
O3 C8 1.274(8) . ?
O4 C8 1.287(8) . ?
O5 C149 1.206(9) . ?
O6 C149 1.312(9) . ?
O7 C144 1.237(8) . ?
O8 C144 1.251(8) . ?
O9 C1 1.234(8) . ?
O10 C1 1.256(8) . ?
O11 C22 1.284(8) . ?
O12 C22 1.271(7) . ?
O13 C167 1.210(14) . ?
O14 C163 1.173(8) . ?
O15 C85 1.235(12) . ?
O16 C85 1.337(14) . ?
O17 C165 1.207(11) . ?
O18 C117 1.088(10) . ?
O19 C133 1.274(13) . ?
O20 C133 1.130(13) . ?
O21 C117 1.124(10) . ?
O22 C163 1.234(10) . ?
O24 C165 1.181(11) . ?
O25 C167 1.369(15) . ?
C1 C2 1.528(10) . ?
C2 C7 1.336(10) . ?
C2 C3 1.407(11) . ?
C3 C4 1.313(12) . ?
C4 C5 1.402(11) . ?
C5 C6 1.337(10) . ?
C5 C35 1.476(11) . ?
C6 C7 1.427(11) . ?
C8 C9 1.472(10) . ?
C9 C14 1.368(10) . ?
C9 C10 1.371(10) . ?
C10 C11 1.516(13) . ?
C11 C12 1.361(12) . ?
C12 C13 1.348(10) . ?
C12 C72 1.480(11) 2_657 ?
C13 C14 1.395(11) . ?
C15 C16 1.404(10) . ?
C16 C21 1.331(10) . ?
C16 C17 1.465(11) . ?
C17 C18 1.347(12) . ?
C18 C19 1.461(11) . ?
C19 C20 1.359(11) . ?
C19 C69 1.491(10) 2_557 ?
C20 C21 1.450(11) . ?
C22 C23 1.473(10) . ?
C23 C28 1.422(10) . ?
C23 C24 1.446(10) . ?
C24 C25 1.347(11) . ?
C25 C26 1.437(11) . ?
C26 C27 1.408(10) . ?
C26 C29 1.447(10) . ?
C27 C28 1.412(11) . ?
C29 C34 1.390(11) . ?
C29 C30 1.413(11) . ?
C30 C31 1.436(11) . ?
C31 C32 1.393(10) . ?
C32 C33 1.376(10) . ?
C32 C50 1.542(9) . ?
C33 C34 1.390(11) . ?
C35 C40 1.417(10) . ?
C35 C36 1.427(11) . ?
C36 C37 1.284(12) . ?
C37 C38 1.430(11) . ?
C38 C39 1.413(11) . ?
C38 C75 1.543(10) . ?
C39 C40 1.397(11) . ?
C41 C42 1.279(11) . ?
C41 C46 1.444(10) . ?
C41 C75 1.514(10) . ?
C42 C43 1.467(13) . ?
C43 C44 1.397(13) . ?
C44 C45 1.360(12) . ?
C44 C84 1.466(11) . ?
C45 C46 1.401(11) . ?
C47 C49 1.294(10) . ?
C47 C48 1.467(11) . ?
C47 C75 1.566(10) . ?
C48 C73 1.416(11) . ?
C49 C74 1.409(11) . ?
C50 C51 1.528(9) . ?
C50 C141 1.527(10) . ?
C50 C57 1.542(10) . ?
C51 C52 1.433(11) . ?
C51 C56 1.440(10) . ?
C52 C53 1.388(11) . ?
C53 C54 1.322(10) . ?
C54 C55 1.454(12) . ?
C54 C139 1.517(10) . ?
C55 C56 1.392(11) . ?
C57 C58 1.297(10) . ?
C57 C62 1.455(11) . ?
C58 C59 1.407(12) . ?
C59 C60 1.399(12) . ?
C60 C61 1.402(11) . ?
C60 C63 1.445(11) . ?
C61 C62 1.391(10) . ?
C63 C68 1.331(11) . ?
C63 C64 1.479(10) . ?
C64 C65 1.435(11) . ?
C65 C66 1.362(11) . ?
C66 C67 1.343(10) . ?
C66 C163 1.621(11) 1_454 ?
C67 C68 1.413(11) . ?
C69 C71 1.395(10) . ?
C69 C70 1.460(11) . ?
C69 C19 1.491(10) 2_547 ?
C70 C143 1.226(10) . ?
C71 C142 1.420(10) . ?
C72 C73 1.411(11) . ?
C72 C74 1.445(11) . ?
C72 C12 1.480(11) 2_647 ?
C75 C76 1.544(9) . ?
C76 C77 1.358(10) . ?
C76 C81 1.396(9) . ?
C77 C78 1.395(11) . ?
C78 C79 1.398(10) . ?
C79 C80 1.342(11) . ?
C79 C82 1.492(10) . ?
C80 C81 1.420(10) . ?
C82 C83 1.371(11) . ?
C82 C153 1.430(12) . ?
C83 C150 1.405(12) . ?
C85 C86 1.525(16) . ?
C86 C91 1.347(14) . ?
C86 C87 1.359(13) . ?
C87 C88 1.395(13) . ?
C88 C89 1.347(13) . ?
C89 C92 1.482(12) . ?
C89 C90 1.494(16) . ?
C90 C91 1.427(17) . ?
C92 C93 1.386(11) . ?
C92 C97 1.444(12) . ?
C93 C94 1.414(13) . ?
C94 C95 1.332(12) . ?
C95 C96 1.400(12) . ?
C95 C98 1.592(11) . ?
C96 C97 1.328(12) . ?
C98 C105 1.465(11) . ?
C98 C120 1.534(10) . ?
C98 C99 1.579(10) . ?
C99 C104 1.365(11) . ?
C99 C100 1.424(10) . ?
C100 C101 1.448(12) . ?
C101 C102 1.391(13) . ?
C102 C103 1.397(11) . ?
C102 C111 1.458(11) . ?
C103 C104 1.384(10) . ?
C105 C110 1.359(11) . ?
C105 C106 1.452(11) . ?
C106 C107 1.345(11) . ?
C107 C108 1.375(12) . ?
C108 C109 1.361(12) . ?
C108 C126 1.499(14) . ?
C109 C110 1.448(12) . ?
C111 C112 1.347(12) . ?
C111 C116 1.461(14) . ?
C112 C113 1.458(13) . ?
C113 C114 1.373(13) . ?
C114 C115 1.351(14) . ?
C114 C117 1.560(14) 2_656 ?
C115 C116 1.493(14) . ?
C117 C114 1.560(14) 2_646 ?
C119 C138 1.185(13) . ?
C119 C134 1.381(12) . ?
C119 C133 1.756(15) . ?
C120 C125 1.424(11) . ?
C120 C121 1.528(11) . ?
C121 C122 1.350(12) . ?
C122 C123 1.352(12) . ?
C123 C124 1.420(11) . ?
C123 C136 1.532(13) 2_655 ?
C124 C125 1.293(11) . ?
C126 C131 1.325(15) . ?
C126 C127 1.536(16) . ?
C127 C128 1.355(16) . ?
C128 C129 1.330(16) . ?
C129 C130 1.343(15) . ?
C129 C165 1.454(15) 2_756 ?
C130 C131 1.484(16) . ?
C134 C135 1.455(14) . ?
C135 C136 1.354(13) . ?
C136 C137 1.410(14) . ?
C136 C123 1.532(13) 2_645 ?
C137 C138 1.423(15) . ?
C139 C148 1.357(11) . ?
C139 C140 1.396(10) . ?
C140 C145 1.311(10) . ?
C141 C142 1.375(10) . ?
C141 C143 1.451(10) . ?
C144 C146 1.483(9) 1_655 ?
C145 C146 1.434(10) . ?
C146 C147 1.395(11) . ?
C146 C144 1.483(9) 1_455 ?
C147 C148 1.392(11) . ?
C149 C151 1.503(10) 2_557 ?
C150 C151 1.394(11) . ?
C151 C152 1.449(10) . ?
C151 C149 1.503(10) 2_547 ?
C152 C153 1.388(11) . ?
C84 C159 1.3900 . ?
C84 C161 1.3900 . ?
C159 C160 1.3900 . ?
C160 C166 1.3900 . ?
C166 C162 1.3900 . ?
C166 C167 1.561(14) 2_546 ?
C162 C161 1.3900 . ?
C163 C66 1.621(11) 1_656 ?
C165 C129 1.454(15) 2_746 ?
C167 C166 1.56(7) 2_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O11 121.3(2) . . ?
O1 Zn1 O14 107.2(2) . . ?
O11 Zn1 O14 105.9(2) . . ?
O1 Zn1 O7 108.8(2) . . ?
O11 Zn1 O7 112.6(2) . . ?
O14 Zn1 O7 98.3(2) . . ?
O13 Zn2 O6 104.9(2) . . ?
O13 Zn2 O10 107.8(2) . . ?
O6 Zn2 O10 117.0(2) . . ?
O13 Zn2 O3 99.4(2) . . ?
O6 Zn2 O3 112.7(2) . . ?
O10 Zn2 O3 112.9(2) . . ?
O21 Zn3 O15 113.1(3) . . ?
O21 Zn3 O17 122.3(3) . . ?
O15 Zn3 O17 100.9(2) . . ?
O21 Zn3 O20 106.5(3) . . ?
O15 Zn3 O20 110.1(2) . . ?
O17 Zn3 O20 103.2(2) . . ?
O21 Zn3 C117 23.3(3) . . ?
O15 Zn3 C117 101.0(3) . . ?
O17 Zn3 C117 108.6(3) . . ?
O20 Zn3 C117 129.8(3) . . ?
O9 Zn4 O4 91.19(18) . . ?
O9 Zn4 O8 91.76(19) . . ?
O4 Zn4 O8 93.48(19) . . ?
O9 Zn4 O5 91.76(19) . . ?
O4 Zn4 O5 89.44(19) . . ?
O8 Zn4 O5 175.38(19) . . ?
O9 Zn4 O12 89.75(18) . . ?
O4 Zn4 O12 178.70(19) . . ?
O8 Zn4 O12 87.38(19) . . ?
O5 Zn4 O12 89.63(19) . . ?
O9 Zn4 O2 177.5(2) . . ?
O4 Zn4 O2 91.17(17) . . ?
O8 Zn4 O2 87.18(18) . . ?
O5 Zn4 O2 89.18(17) . . ?
O12 Zn4 O2 87.90(17) . . ?
C15 O1 Zn1 118.8(4) . . ?
C15 O2 Zn4 129.8(4) . . ?
C8 O3 Zn2 117.6(4) . . ?
C8 O4 Zn4 128.1(4) . . ?
C149 O5 Zn4 132.0(5) . . ?
C149 O6 Zn2 116.9(5) . . ?
C144 O7 Zn1 122.0(5) . . ?
C144 O8 Zn4 136.2(5) . . ?
C1 O9 Zn4 131.6(4) . . ?
C1 O10 Zn2 117.9(5) . . ?
C22 O11 Zn1 118.4(4) . . ?
C22 O12 Zn4 132.0(4) . . ?
C167 O13 Zn2 123.8(8) . . ?
C163 O14 Zn1 114.6(5) . . ?
C85 O15 Zn3 118.4(7) . . ?
C165 O17 Zn3 115.9(6) . . ?
C133 O20 Zn3 116.1(7) . . ?
C117 O21 Zn3 114.3(8) . . ?
O9 C1 O10 126.8(7) . . ?
O9 C1 C2 116.0(6) . . ?
O10 C1 C2 117.2(6) . . ?
C7 C2 C3 118.2(7) . . ?
C7 C2 C1 121.4(7) . . ?
C3 C2 C1 120.3(7) . . ?
C4 C3 C2 121.2(8) . . ?
C3 C4 C5 122.1(8) . . ?
C6 C5 C4 117.2(7) . . ?
C6 C5 C35 122.2(7) . . ?
C4 C5 C35 120.4(7) . . ?
C5 C6 C7 121.2(7) . . ?
C2 C7 C6 120.0(7) . . ?
O3 C8 O4 123.3(7) . . ?
O3 C8 C9 119.0(6) . . ?
O4 C8 C9 117.5(6) . . ?
C14 C9 C10 121.4(7) . . ?
C14 C9 C8 121.7(6) . . ?
C10 C9 C8 116.9(7) . . ?
C9 C10 C11 115.7(7) . . ?
C12 C11 C10 119.8(7) . . ?
C13 C12 C11 120.4(8) . . ?
C13 C12 C72 121.8(7) . 2_657 ?
C11 C12 C72 117.8(7) . 2_657 ?
C12 C13 C14 120.9(7) . . ?
C9 C14 C13 121.1(7) . . ?
O2 C15 O1 119.5(6) . . ?
O2 C15 C16 121.5(7) . . ?
O1 C15 C16 119.0(7) . . ?
C21 C16 C15 122.2(7) . . ?
C21 C16 C17 117.4(7) . . ?
C15 C16 C17 120.3(7) . . ?
C18 C17 C16 122.9(8) . . ?
C17 C18 C19 118.6(8) . . ?
C20 C19 C18 118.6(7) . . ?
C20 C19 C69 122.2(7) . 2_557 ?
C18 C19 C69 119.1(7) . 2_557 ?
C19 C20 C21 121.1(7) . . ?
C16 C21 C20 121.1(7) . . ?
O12 C22 O11 125.2(6) . . ?
O12 C22 C23 117.9(6) . . ?
O11 C22 C23 116.9(5) . . ?
C28 C23 C24 118.2(7) . . ?
C28 C23 C22 119.1(6) . . ?
C24 C23 C22 122.7(6) . . ?
C25 C24 C23 123.5(7) . . ?
C24 C25 C26 118.4(7) . . ?
C27 C26 C25 118.9(7) . . ?
C27 C26 C29 119.4(7) . . ?
C25 C26 C29 121.6(6) . . ?
C26 C27 C28 122.5(7) . . ?
C27 C28 C23 117.9(6) . . ?
C34 C29 C30 116.7(7) . . ?
C34 C29 C26 124.5(7) . . ?
C30 C29 C26 118.6(7) . . ?
C29 C30 C31 119.0(7) . . ?
C32 C31 C30 120.4(6) . . ?
C33 C32 C31 120.6(7) . . ?
C33 C32 C50 116.8(6) . . ?
C31 C32 C50 122.4(6) . . ?
C32 C33 C34 117.9(7) . . ?
C29 C34 C33 124.8(7) . . ?
C40 C35 C36 115.2(7) . . ?
C40 C35 C5 120.3(6) . . ?
C36 C35 C5 124.5(6) . . ?
C37 C36 C35 124.4(8) . . ?
C36 C37 C38 121.9(8) . . ?
C39 C38 C37 116.1(7) . . ?
C39 C38 C75 120.1(6) . . ?
C37 C38 C75 123.7(6) . . ?
C40 C39 C38 121.2(7) . . ?
C39 C40 C35 120.5(7) . . ?
C42 C41 C46 118.6(7) . . ?
C42 C41 C75 120.2(7) . . ?
C46 C41 C75 121.0(7) . . ?
C41 C42 C43 123.6(8) . . ?
C44 C43 C42 117.1(9) . . ?
C45 C44 C43 119.7(8) . . ?
C45 C44 C84 116.5(8) . . ?
C43 C44 C84 123.2(9) . . ?
C44 C45 C46 121.6(8) . . ?
C45 C46 C41 119.1(7) . . ?
C49 C47 C48 118.6(7) . . ?
C49 C47 C75 126.8(6) . . ?
C48 C47 C75 114.6(6) . . ?
C73 C48 C47 121.2(7) . . ?
C47 C49 C74 123.3(7) . . ?
C51 C50 C141 109.5(5) . . ?
C51 C50 C32 110.5(5) . . ?
C141 C50 C32 107.1(6) . . ?
C51 C50 C57 105.0(6) . . ?
C141 C50 C57 113.7(6) . . ?
C32 C50 C57 111.1(5) . . ?
C52 C51 C56 114.1(6) . . ?
C52 C51 C50 120.0(6) . . ?
C56 C51 C50 125.8(7) . . ?
C53 C52 C51 121.0(7) . . ?
C54 C53 C52 123.5(8) . . ?
C53 C54 C55 120.3(7) . . ?
C53 C54 C139 122.2(7) . . ?
C55 C54 C139 117.4(6) . . ?
C56 C55 C54 116.2(7) . . ?
C55 C56 C51 124.7(7) . . ?
C58 C57 C62 118.6(7) . . ?
C58 C57 C50 125.0(7) . . ?
C62 C57 C50 116.1(6) . . ?
C57 C58 C59 122.4(8) . . ?
C60 C59 C58 121.3(7) . . ?
C59 C60 C61 117.0(7) . . ?
C59 C60 C63 123.8(7) . . ?
C61 C60 C63 119.1(7) . . ?
C62 C61 C60 120.8(7) . . ?
C61 C62 C57 119.5(6) . . ?
C68 C63 C60 123.6(6) . . ?
C68 C63 C64 119.3(7) . . ?
C60 C63 C64 117.1(7) . . ?
C65 C64 C63 116.5(7) . . ?
C66 C65 C64 119.3(6) . . ?
C67 C66 C65 124.2(7) . . ?
C67 C66 C163 120.7(7) . 1_454 ?
C65 C66 C163 115.1(6) . 1_454 ?
C66 C67 C68 117.9(7) . . ?
C63 C68 C67 122.8(7) . . ?
C71 C69 C70 114.3(7) . . ?
C71 C69 C19 119.9(6) . 2_547 ?
C70 C69 C19 125.7(7) . 2_547 ?
C143 C70 C69 124.7(8) . . ?
C69 C71 C142 120.3(6) . . ?
C73 C72 C74 118.8(7) . . ?
C73 C72 C12 118.0(6) . 2_647 ?
C74 C72 C12 122.7(7) . 2_647 ?
C48 C73 C72 118.1(7) . . ?
C49 C74 C72 119.7(7) . . ?
C41 C75 C76 107.7(6) . . ?
C41 C75 C38 110.4(6) . . ?
C76 C75 C38 113.9(5) . . ?
C41 C75 C47 112.1(6) . . ?
C76 C75 C47 106.8(5) . . ?
C38 C75 C47 105.9(6) . . ?
C77 C76 C81 118.7(6) . . ?
C77 C76 C75 118.7(6) . . ?
C81 C76 C75 122.0(6) . . ?
C76 C77 C78 122.6(7) . . ?
C77 C78 C79 119.2(7) . . ?
C80 C79 C78 117.7(7) . . ?
C80 C79 C82 120.3(6) . . ?
C78 C79 C82 121.9(7) . . ?
C79 C80 C81 124.0(7) . . ?
C76 C81 C80 117.1(7) . . ?
C83 C82 C153 118.4(7) . . ?
C83 C82 C79 123.0(7) . . ?
C153 C82 C79 118.6(6) . . ?
C82 C83 C150 121.9(8) . . ?
O15 C85 O16 125.3(11) . . ?
O15 C85 C86 120.2(10) . . ?
O16 C85 C86 108.0(10) . . ?
C91 C86 C87 120.7(10) . . ?
C91 C86 C85 119.0(10) . . ?
C87 C86 C85 120.1(10) . . ?
C86 C87 C88 120.7(9) . . ?
C89 C88 C87 120.9(9) . . ?
C88 C89 C92 121.0(8) . . ?
C88 C89 C90 119.3(9) . . ?
C92 C89 C90 118.8(9) . . ?
C91 C90 C89 114.3(10) . . ?
C86 C91 C90 121.8(11) . . ?
C93 C92 C97 116.6(7) . . ?
C93 C92 C89 120.0(7) . . ?
C97 C92 C89 123.2(7) . . ?
C92 C93 C94 121.1(8) . . ?
C95 C94 C93 120.4(8) . . ?
C94 C95 C96 118.5(8) . . ?
C94 C95 C98 124.7(7) . . ?
C96 C95 C98 116.0(7) . . ?
C97 C96 C95 123.4(9) . . ?
C96 C97 C92 119.2(8) . . ?
C105 C98 C120 112.6(6) . . ?
C105 C98 C99 113.9(6) . . ?
C120 C98 C99 104.8(6) . . ?
C105 C98 C95 109.2(6) . . ?
C120 C98 C95 106.0(6) . . ?
C99 C98 C95 110.0(6) . . ?
C104 C99 C100 119.3(6) . . ?
C104 C99 C98 119.1(6) . . ?
C100 C99 C98 121.4(6) . . ?
C99 C100 C101 117.8(7) . . ?
C102 C101 C100 120.2(8) . . ?
C101 C102 C103 119.9(7) . . ?
C101 C102 C111 120.0(7) . . ?
C103 C102 C111 119.9(7) . . ?
C104 C103 C102 119.3(7) . . ?
C99 C104 C103 123.1(7) . . ?
C110 C105 C106 113.7(7) . . ?
C110 C105 C98 126.8(7) . . ?
C106 C105 C98 119.2(7) . . ?
C107 C106 C105 121.0(7) . . ?
C106 C107 C108 122.8(7) . . ?
C109 C108 C107 120.5(9) . . ?
C109 C108 C126 117.1(8) . . ?
C107 C108 C126 122.2(8) . . ?
C108 C109 C110 116.0(8) . . ?
C105 C110 C109 125.6(7) . . ?
C112 C111 C102 123.2(7) . . ?
C112 C111 C116 121.1(8) . . ?
C102 C111 C116 115.7(8) . . ?
C111 C112 C113 122.6(8) . . ?
C114 C113 C112 117.6(9) . . ?
C115 C114 C113 122.2(9) . . ?
C115 C114 C117 117.6(9) . 2_656 ?
C113 C114 C117 119.9(9) . 2_656 ?
C114 C115 C116 122.5(9) . . ?
C111 C116 C115 114.0(10) . . ?
O18 C117 O21 120.9(10) . . ?
O18 C117 C114 118.1(9) . 2_646 ?
O21 C117 C114 120.0(10) . 2_646 ?
O18 C117 Zn3 78.8(6) . . ?
O21 C117 Zn3 42.4(5) . . ?
C114 C117 Zn3 162.0(7) 2_646 . ?
C138 C119 C134 129.9(9) . . ?
C138 C119 C133 119.8(9) . . ?
C134 C119 C133 109.9(8) . . ?
C125 C120 C98 125.1(6) . . ?
C125 C120 C121 112.7(6) . . ?
C98 C120 C121 121.8(6) . . ?
C122 C121 C120 118.7(8) . . ?
C123 C122 C121 122.0(8) . . ?
C122 C123 C124 121.4(8) . . ?
C122 C123 C136 118.2(7) . 2_655 ?
C124 C123 C136 120.3(8) . 2_655 ?
C125 C124 C123 117.9(8) . . ?
C124 C125 C120 126.6(7) . . ?
C131 C126 C108 126.1(10) . . ?
C131 C126 C127 117.6(11) . . ?
C108 C126 C127 115.2(9) . . ?
C128 C127 C126 118.9(11) . . ?
C129 C128 C127 122.7(12) . . ?
C128 C129 C130 118.7(12) . . ?
C128 C129 C165 123.6(11) . 2_756 ?
C130 C129 C165 117.3(11) . 2_756 ?
C129 C130 C131 123.9(12) . . ?
C126 C131 C130 116.7(11) . . ?
O20 C133 O19 131.4(12) . . ?
O20 C133 C119 119.2(10) . . ?
O19 C133 C119 109.1(10) . . ?
C119 C134 C135 113.2(9) . . ?
C136 C135 C134 118.5(9) . . ?
C135 C136 C137 121.1(9) . . ?
C135 C136 C123 119.4(8) . 2_645 ?
C137 C136 C123 119.4(9) . 2_645 ?
C136 C137 C138 116.9(10) . . ?
C119 C138 C137 119.4(10) . . ?
C148 C139 C140 116.9(7) . . ?
C148 C139 C54 120.7(7) . . ?
C140 C139 C54 122.3(7) . . ?
C145 C140 C139 123.4(7) . . ?
C142 C141 C143 115.1(7) . . ?
C142 C141 C50 122.8(7) . . ?
C143 C141 C50 121.9(6) . . ?
C141 C142 C71 122.1(7) . . ?
C70 C143 C141 123.1(7) . . ?
O7 C144 O8 123.8(6) . . ?
O7 C144 C146 119.9(6) . 1_655 ?
O8 C144 C146 116.3(6) . 1_655 ?
C140 C145 C146 119.5(6) . . ?
C147 C146 C145 119.1(6) . . ?
C147 C146 C144 120.1(7) . 1_455 ?
C145 C146 C144 120.5(6) . 1_455 ?
C146 C147 C148 117.5(8) . . ?
C139 C148 C147 123.5(7) . . ?
O5 C149 O6 127.9(6) . . ?
O5 C149 C151 119.3(6) . 2_557 ?
O6 C149 C151 112.5(7) . 2_557 ?
C151 C150 C83 120.5(7) . . ?
C150 C151 C152 118.7(6) . . ?
C150 C151 C149 124.4(6) . 2_547 ?
C152 C151 C149 116.9(6) . 2_547 ?
C153 C152 C151 119.1(7) . . ?
C152 C153 C82 121.3(7) . . ?
C159 C84 C161 120.0 . . ?
C159 C84 C44 120.8(7) . . ?
C161 C84 C44 119.0(7) . . ?
C160 C159 C84 120.0 . . ?
C159 C160 C166 120.0 . . ?
C162 C166 C160 120.0 . . ?
C162 C166 C167 114.2(8) . 2_546 ?
C160 C166 C167 125.8(8) . 2_546 ?
C166 C162 C161 120.0 . . ?
C162 C161 C84 120.0 . . ?
O14 C163 O22 128.8(8) . . ?
O14 C163 C66 117.0(7) . 1_656 ?
O22 C163 C66 113.7(6) . 1_656 ?
O24 C165 O17 117.7(10) . . ?
O24 C165 C129 121.7(10) . 2_746 ?
O17 C165 C129 120.6(10) . 2_746 ?
O13 C167 O25 121.7(11) . . ?
O13 C167 C166 124(3) . 2_556 ?
O25 C167 C166 114(3) . 2_556 ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        55.19
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.168
_refine_diff_density_min         -2.950
_refine_diff_density_rms         0.089

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.005 -0.013 0.118 7879 3171 ' '