# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Zn-PLA
_database_code_depnum_ccdc_archive 'CCDC 1429649'
_audit_update_record             
;
2015-10-09 deposited with the CCDC.
2016-01-07 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            'Pyrene tetralactic acid'
_chemical_melting_point          ?
_chemical_formula_moiety         'C92 H81 O20 Zn2, C2 H8 N'
_chemical_formula_sum            'C92 H89 N O20 Zn2'
_chemical_formula_weight         1659.38

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'I 2'
_space_group_name_Hall           'I 2y'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   18.9677(16)
_cell_length_b                   19.9186(17)
_cell_length_c                   31.739(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.287(4)
_cell_angle_gamma                90
_cell_volume                     11940.3(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    0.923
_exptl_crystal_F_000             3472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.452
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51614
_diffrn_reflns_av_unetI/netI     0.1983
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.031
_diffrn_reflns_theta_max         28.374
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             21469
_reflns_number_gt                6810
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.946
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;


_computing_cell_refinement       'Bruker SAINT'

_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1378P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.07(2)
_chemical_absolute_configuration R
_refine_ls_number_reflns         21469
_refine_ls_number_parameters     1026
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.2034
_refine_ls_R_factor_gt           0.0871
_refine_ls_wR_factor_ref         0.2596
_refine_ls_wR_factor_gt          0.2191
_refine_ls_goodness_of_fit_ref   0.801
_refine_ls_restrained_S_all      0.801
_refine_ls_shift/su_max          0.006
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.35819(5) -0.14103(8) 0.40850(3) 0.0836(4) Uani 1 1 d . . . . .
Zn2 Zn 1.1439(3) 0.0889(3) 0.17478(12) 0.313(3) Uani 1 1 d . . . . .
O1 O 0.4258(4) -0.1776(6) 0.3323(3) 0.152(5) Uani 1 1 d . . . . .
O2 O 0.4625(4) -0.1587(4) 0.3957(3) 0.124(3) Uani 1 1 d . . . . .
O3 O 0.5607(3) -0.1852(4) 0.3137(3) 0.096(2) Uani 1 1 d . . . . .
O4 O 0.2384(4) 0.2713(5) 0.0372(2) 0.112(3) Uani 1 1 d . . . . .
O5 O 0.1672(4) 0.2600(5) 0.0896(2) 0.114(3) Uani 1 1 d . . . . .
O6 O 0.2922(3) 0.1491(4) 0.05081(18) 0.089(2) Uani 1 1 d . . . . .
O7 O 0.8828(5) 0.3992(5) -0.0351(3) 0.116(3) Uani 1 1 d . . . . .
O8 O 0.7780(6) 0.4452(4) -0.0315(3) 0.111(3) Uani 1 1 d . . . . .
O9 O 0.8192(5) 0.4784(5) 0.0544(2) 0.139(4) Uani 1 1 d . . . . .
O10 O 1.1484(5) 0.0944(7) 0.2354(4) 0.170(5) Uani 1 1 d . . . . .
O11 O 1.1130(5) 0.1996(8) 0.2426(3) 0.167(5) Uani 1 1 d . . . . .
O12 O 1.0760(4) 0.1830(5) 0.3242(2) 0.121(3) Uani 1 1 d . . . . .
O13 O 0.3098(4) -0.0812(5) 0.3692(2) 0.114(3) Uani 1 1 d . . . . .
O14 O 0.2087(5) -0.1368(6) 0.3788(3) 0.148(3) Uani 1 1 d . . . . .
O15 O 0.1252(4) -0.0422(4) 0.3330(2) 0.100(2) Uani 1 1 d . . . . .
O16 O 0.2280(5) 0.4739(7) 0.3138(3) 0.158(2) Uani 1 1 d . . . . .
O17 O 0.2845(6) 0.5540(6) 0.3461(3) 0.158(2) Uani 1 1 d . . . . .
O18 O 0.0952(6) 0.5254(6) 0.3186(3) 0.158(2) Uani 1 1 d . . . . .
O19 O 1.1419(5) 0.1824(4) 0.1629(3) 0.135(3) Uani 1 1 d . . . . .
O20 O 1.0719(10) 0.0798(17) 0.1632(10) 0.417(19) Uani 1 1 d . . . . .
C1 C 0.4696(8) -0.1737(8) 0.3602(4) 0.121(5) Uani 1 1 d . . . . .
C2 C 0.5440(5) -0.2013(6) 0.3554(4) 0.098(4) Uani 1 1 d . . . . .
H2 H 0.5786 -0.1808 0.3764 0.117 Uiso 1 1 calc R U . . .
C3 C 0.5484(7) -0.2794(7) 0.3584(4) 0.138(5) Uani 1 1 d . . . . .
H3A H 0.5961 -0.2936 0.3557 0.206 Uiso 1 1 calc R U . . .
H3B H 0.5173 -0.2990 0.3362 0.206 Uiso 1 1 calc R U . . .
H3C H 0.5344 -0.2937 0.3853 0.206 Uiso 1 1 calc R U . . .
C4 C 0.5904(4) -0.1260(6) 0.3067(4) 0.086(4) Uani 1 1 d . . . . .
C5 C 0.5823(5) -0.0679(5) 0.3310(3) 0.065(2) Uani 1 1 d . . . . .
H5 H 0.5568 -0.0694 0.3546 0.078 Uiso 1 1 calc R U . . .
C6 C 0.6123(5) -0.0095(5) 0.3195(3) 0.068(2) Uani 1 1 d . . . . .
C7 C 0.6485(4) -0.0070(5) 0.2830(3) 0.058(2) Uani 1 1 d . . . . .
C8 C 0.6551(5) -0.0637(5) 0.2573(3) 0.066(2) Uani 1 1 d . . . . .
C9 C 0.6231(5) -0.1196(6) 0.2685(3) 0.085(3) Uani 1 1 d . . . . .
H9 H 0.6222 -0.1563 0.2504 0.102 Uiso 1 1 calc R U . . .
C10 C 0.6116(7) 0.0537(7) 0.3467(3) 0.114(4) Uani 1 1 d . . . . .
H10A H 0.6588 0.0634 0.3586 0.172 Uiso 1 1 calc R U . . .
H10B H 0.5816 0.0466 0.3691 0.172 Uiso 1 1 calc R U . . .
H10C H 0.5939 0.0908 0.3295 0.172 Uiso 1 1 calc R U . . .
C11 C 0.6935(6) -0.0636(5) 0.2182(2) 0.085(3) Uani 1 1 d . . . . .
H11A H 0.6901 -0.1073 0.2054 0.127 Uiso 1 1 calc R U . . .
H11B H 0.7424 -0.0527 0.2255 0.127 Uiso 1 1 calc R U . . .
H11C H 0.6726 -0.0309 0.1986 0.127 Uiso 1 1 calc R U . . .
C12 C 1.1310(9) 0.1493(11) 0.2599(6) 0.136(6) Uani 1 1 d . . . . .
C13 C 1.1278(7) 0.1404(10) 0.3053(5) 0.158(7) Uani 1 1 d . . . . .
H13 H 1.1190 0.0931 0.3115 0.189 Uiso 1 1 calc R U . . .
C14 C 1.2001(7) 0.1610(9) 0.3256(5) 0.160(6) Uani 1 1 d . . . . .
H14A H 1.2335 0.1256 0.3222 0.240 Uiso 1 1 calc R U . . .
H14B H 1.1973 0.1693 0.3552 0.240 Uiso 1 1 calc R U . . .
H14C H 1.2152 0.2011 0.3123 0.240 Uiso 1 1 calc R U . . .
C15 C 1.0064(5) 0.1626(8) 0.3109(3) 0.100(5) Uani 1 1 d . . . . .
C16 C 0.9900(7) 0.1103(8) 0.2848(4) 0.104(5) Uani 1 1 d . . . . .
H16 H 1.0265 0.0850 0.2752 0.125 Uiso 1 1 calc R U . . .
C17 C 0.9195(5) 0.0926(5) 0.2718(3) 0.074(3) Uani 1 1 d . . . . .
C18 C 0.8678(4) 0.1376(6) 0.2874(3) 0.075(3) Uani 1 1 d . . . . .
C19 C 0.8844(5) 0.1921(5) 0.3135(2) 0.071(3) Uani 1 1 d . . . . .
C20 C 0.9547(4) 0.2025(6) 0.3248(2) 0.080(3) Uani 1 1 d . . . . .
H20 H 0.9680 0.2381 0.3428 0.097 Uiso 1 1 calc R U . . .
C21 C 0.9012(7) 0.0356(7) 0.2401(3) 0.111(4) Uani 1 1 d . . . . .
H21A H 0.8509 0.0290 0.2369 0.166 Uiso 1 1 calc R U . . .
H21B H 0.9241 -0.0050 0.2504 0.166 Uiso 1 1 calc R U . . .
H21C H 0.9174 0.0472 0.2133 0.166 Uiso 1 1 calc R U . . .
C22 C 0.8280(4) 0.2335(5) 0.3273(3) 0.071(3) Uani 1 1 d . . . . .
H22A H 0.8459 0.2600 0.3512 0.106 Uiso 1 1 calc R U . . .
H22B H 0.7903 0.2053 0.3351 0.106 Uiso 1 1 calc R U . . .
H22C H 0.8104 0.2626 0.3046 0.106 Uiso 1 1 calc R U . . .
C23 C 0.8377(10) 0.4334(11) -0.0173(4) 0.134(7) Uani 1 1 d . . . . .
C24 C 0.8710(7) 0.4653(9) 0.0242(4) 0.148(7) Uani 1 1 d . . . . .
H24 H 0.9098 0.4375 0.0371 0.178 Uiso 1 1 calc R U . . .
C25 C 0.7835(6) 0.4240(7) 0.0731(3) 0.088(4) Uani 1 1 d . . . . .
C26 C 0.7923(4) 0.3630(7) 0.0592(3) 0.085(3) Uani 1 1 d . . . . .
H26 H 0.8223 0.3542 0.0383 0.102 Uiso 1 1 calc R U . . .
C27 C 0.7524(4) 0.3088(5) 0.0780(3) 0.066(3) Uani 1 1 d . . . . .
C28 C 0.7090(4) 0.3250(5) 0.1099(2) 0.048(2) Uani 1 1 d . . . . .
C29 C 0.7039(4) 0.3909(6) 0.1219(3) 0.071(3) Uani 1 1 d . . . . .
C30 C 0.7431(5) 0.4361(6) 0.1033(3) 0.078(3) Uani 1 1 d . . . . .
H30 H 0.7413 0.4802 0.1128 0.093 Uiso 1 1 calc R U . . .
C31 C 0.7589(6) 0.2339(7) 0.0638(4) 0.118(4) Uani 1 1 d . . . . .
H31A H 0.7513 0.2048 0.0871 0.177 Uiso 1 1 calc R U . . .
H31B H 0.8054 0.2263 0.0551 0.177 Uiso 1 1 calc R U . . .
H31C H 0.7241 0.2248 0.0407 0.177 Uiso 1 1 calc R U . . .
C32 C 0.6621(6) 0.4105(5) 0.1590(3) 0.084(3) Uani 1 1 d . . . . .
H32A H 0.6688 0.4575 0.1650 0.126 Uiso 1 1 calc R U . . .
H32B H 0.6786 0.3847 0.1835 0.126 Uiso 1 1 calc R U . . .
H32C H 0.6127 0.4018 0.1518 0.126 Uiso 1 1 calc R U . . .
C33 C 0.2096(6) 0.2396(6) 0.0633(3) 0.076(3) Uani 1 1 d . . . . .
C34 C 0.2299(4) 0.1677(7) 0.0690(3) 0.089(4) Uani 1 1 d . . . . .
H34 H 0.2345 0.1565 0.0992 0.107 Uiso 1 1 calc R U . . .
C35 C 0.1750(6) 0.1217(10) 0.0454(5) 0.168(7) Uani 1 1 d . . . . .
H35A H 0.1288 0.1321 0.0537 0.252 Uiso 1 1 calc R U . . .
H35B H 0.1863 0.0757 0.0522 0.252 Uiso 1 1 calc R U . . .
H35C H 0.1755 0.1283 0.0155 0.252 Uiso 1 1 calc R U . . .
C36 C 0.3583(5) 0.1643(5) 0.0714(3) 0.064(3) Uani 1 1 d . . . . .
C37 C 0.4135(5) 0.1383(5) 0.0571(3) 0.077(3) Uani 1 1 d . . . . .
H37 H 0.4084 0.1114 0.0330 0.092 Uiso 1 1 calc R U . . .
C38 C 0.4797(4) 0.1497(5) 0.0768(3) 0.061(2) Uani 1 1 d . . . . .
C39 C 0.4863(4) 0.1946(4) 0.1108(2) 0.052(2) Uani 1 1 d . . . . .
C40 C 0.4267(5) 0.2219(5) 0.1259(2) 0.063(2) Uani 1 1 d . . . . .
C41 C 0.3608(5) 0.2056(6) 0.1063(3) 0.084(3) Uani 1 1 d . . . . .
H41 H 0.3196 0.2221 0.1162 0.101 Uiso 1 1 calc R U . . .
C42 C 0.5439(5) 0.1175(6) 0.0592(3) 0.110(4) Uani 1 1 d . . . . .
H42A H 0.5760 0.1015 0.0822 0.164 Uiso 1 1 calc R U . . .
H42B H 0.5674 0.1502 0.0433 0.164 Uiso 1 1 calc R U . . .
H42C H 0.5287 0.0806 0.0412 0.164 Uiso 1 1 calc R U . . .
C43 C 0.4343(5) 0.2714(5) 0.1659(3) 0.081(3) Uani 1 1 d . . . . .
H43A H 0.4013 0.3078 0.1613 0.122 Uiso 1 1 calc R U . . .
H43B H 0.4817 0.2890 0.1695 0.122 Uiso 1 1 calc R U . . .
H43C H 0.4246 0.2472 0.1909 0.122 Uiso 1 1 calc R U . . .
C44 C 0.6862(5) 0.0596(4) 0.2693(2) 0.059(2) Uani 1 1 d . . . . .
C45 C 0.7536(4) 0.0731(4) 0.2855(2) 0.052(2) Uani 1 1 d . . . . .
H45 H 0.7744 0.0478 0.3079 0.063 Uiso 1 1 calc R U . . .
C46 C 0.7905(4) 0.1239(4) 0.2688(2) 0.054(2) Uani 1 1 d . . . . .
C47 C 0.7627(4) 0.1651(5) 0.2354(2) 0.054(2) Uani 1 1 d . . . . .
C48 C 0.8009(4) 0.2134(5) 0.2152(2) 0.058(2) Uani 1 1 d . . . . .
H48 H 0.8481 0.2205 0.2249 0.070 Uiso 1 1 calc R U . . .
C49 C 0.7727(4) 0.2495(4) 0.1830(2) 0.058(2) Uani 1 1 d . . . . .
H49 H 0.7994 0.2829 0.1716 0.069 Uiso 1 1 calc R U . . .
C50 C 0.7001(3) 0.2374(4) 0.1653(2) 0.0421(18) Uani 1 1 d . . . . .
C51 C 0.6693(4) 0.2737(4) 0.1287(2) 0.050(2) Uani 1 1 d . . . . .
C52 C 0.6007(4) 0.2587(5) 0.1145(2) 0.056(2) Uani 1 1 d . . . . .
H52 H 0.5796 0.2835 0.0919 0.068 Uiso 1 1 calc R U . . .
C53 C 0.5589(4) 0.2073(4) 0.1320(2) 0.052(2) Uani 1 1 d . . . . .
C54 C 0.5880(4) 0.1737(4) 0.1666(2) 0.053(2) Uani 1 1 d . . . . .
C55 C 0.5518(4) 0.1222(4) 0.1856(2) 0.061(2) Uani 1 1 d . . . . .
H55 H 0.5055 0.1128 0.1751 0.073 Uiso 1 1 calc R U . . .
C56 C 0.5809(4) 0.0856(4) 0.2184(3) 0.058(2) Uani 1 1 d . . . . .
H56 H 0.5544 0.0524 0.2302 0.069 Uiso 1 1 calc R U . . .
C57 C 0.6536(4) 0.0979(4) 0.2355(2) 0.052(2) Uani 1 1 d . . . . .
C58 C 0.6911(4) 0.1467(4) 0.2196(2) 0.050(2) Uani 1 1 d . . . . .
C59 C 0.6596(4) 0.1888(4) 0.1836(2) 0.051(2) Uani 1 1 d . . . . .
C60 C 0.2436(10) -0.0931(9) 0.3601(5) 0.136(6) Uani 1 1 d . . . . .
C61 C 0.2044(8) -0.0399(7) 0.3295(3) 0.123(5) Uani 1 1 d . . . . .
H61 H 0.2235 0.0053 0.3345 0.148 Uiso 1 1 calc R U . . .
C62 C 0.2148(9) -0.0650(12) 0.2839(4) 0.226(11) Uani 1 1 d . . . . .
H62A H 0.2633 -0.0590 0.2785 0.339 Uiso 1 1 calc R U . . .
H62B H 0.1847 -0.0397 0.2637 0.339 Uiso 1 1 calc R U . . .
H62C H 0.2026 -0.1117 0.2815 0.339 Uiso 1 1 calc R U . . .
C63 C 0.1075(6) -0.0057(5) 0.3676(3) 0.075(3) Uani 1 1 d . . . . .
C64 C 0.1551(6) 0.0176(5) 0.3993(3) 0.073(3) Uani 1 1 d . . . . .
H64 H 0.2034 0.0095 0.3991 0.088 Uiso 1 1 calc R U . . .
C65 C 0.1275(6) 0.0549(5) 0.4328(3) 0.078(3) Uani 1 1 d . . . . .
C66 C 0.0553(4) 0.0673(4) 0.4319(2) 0.048(2) Uani 1 1 d . . . . .
C67 C 0.0082(5) 0.0409(4) 0.3981(3) 0.063(2) Uani 1 1 d . . . . .
C68 C 0.0346(6) 0.0032(5) 0.3684(3) 0.073(3) Uani 1 1 d . . . . .
H68 H 0.0038 -0.0176 0.3480 0.088 Uiso 1 1 calc R U . . .
C69 C 0.0000 0.0721(6) 0.5000 0.049(3) Uani 1 2 d S T P . .
H69 H 0.0000 0.0254 0.5000 0.058 Uiso 1 2 calc R U P . .
C70 C 0.0261(4) 0.1068(5) 0.4667(3) 0.061(2) Uani 1 1 d . . . . .
C71 C -0.0693(5) 0.0561(5) 0.3973(2) 0.072(3) Uani 1 1 d . . . . .
H71A H -0.0918 0.0480 0.3694 0.108 Uiso 1 1 calc R U . . .
H71B H -0.0756 0.1023 0.4047 0.108 Uiso 1 1 calc R U . . .
H71C H -0.0902 0.0277 0.4172 0.108 Uiso 1 1 calc R U . . .
C72 C 0.1823(6) 0.0846(6) 0.4682(3) 0.098(4) Uani 1 1 d . . . . .
H72A H 0.1573 0.1075 0.4889 0.147 Uiso 1 1 calc R U . . .
H72B H 0.2131 0.1156 0.4557 0.147 Uiso 1 1 calc R U . . .
H72C H 0.2099 0.0488 0.4816 0.147 Uiso 1 1 calc R U . . .
C73 C 0.0270(4) 0.1800(4) 0.4663(2) 0.0442(18) Uani 1 1 d . . . . .
C74 C 0.0000 0.2116(6) 0.5000 0.055(3) Uani 1 2 d S T P . .
C75 C 0.0000 0.2835(6) 0.5000 0.044(3) Uani 1 2 d S T P . .
C76 C 0.0240(4) 0.3214(4) 0.4650(2) 0.049(2) Uani 1 1 d . . . . .
C77 C 0.0479(4) 0.2800(5) 0.4318(3) 0.058(2) Uani 1 1 d . . . . .
H77 H 0.0637 0.3021 0.4087 0.070 Uiso 1 1 calc R U . . .
C78 C 0.0494(4) 0.2147(5) 0.4312(3) 0.059(2) Uani 1 1 d . . . . .
H78 H 0.0649 0.1917 0.4083 0.070 Uiso 1 1 calc R U . . .
C79 C 0.0000 0.4208(8) 0.5000 0.073(4) Uiso 1 2 d S . P . .
H79 H 0.0000 0.4674 0.5000 0.087 Uiso 1 2 calc R U P . .
C80 C 0.0229(4) 0.3914(5) 0.4657(3) 0.057(2) Uani 1 1 d . . . . .
C81 C 0.0432(5) 0.4262(5) 0.4282(3) 0.064(2) Uani 1 1 d . . . . .
C82 C -0.0031(5) 0.4349(5) 0.3923(3) 0.069(3) Uani 1 1 d . . . . .
C83 C 0.0149(6) 0.4637(5) 0.3546(3) 0.088(3) Uani 1 1 d . . . . .
H83 H -0.0152 0.4603 0.3299 0.106 Uiso 1 1 calc R U . . .
C84 C 0.0757(7) 0.4957(5) 0.3552(3) 0.083(3) Uani 1 1 d . . . . .
C85 C 0.1241(7) 0.4940(6) 0.3914(4) 0.101(4) Uani 1 1 d . . . . .
H85 H 0.1677 0.5150 0.3906 0.121 Uiso 1 1 calc R U . . .
C86 C 0.1093(5) 0.4626(5) 0.4278(3) 0.069(2) Uani 1 1 d . . . . .
C87 C 0.1614(6) 0.4565(7) 0.4696(4) 0.114(4) Uani 1 1 d . . . . .
H87A H 0.2045 0.4801 0.4659 0.172 Uiso 1 1 calc R U . . .
H87B H 0.1717 0.4100 0.4753 0.172 Uiso 1 1 calc R U . . .
H87C H 0.1394 0.4756 0.4929 0.172 Uiso 1 1 calc R U . . .
C88 C -0.0759(6) 0.4022(7) 0.3933(4) 0.128(5) Uani 1 1 d . . . . .
H88A H -0.1105 0.4282 0.3764 0.193 Uiso 1 1 calc R U . . .
H88B H -0.0883 0.4006 0.4219 0.193 Uiso 1 1 calc R U . . .
H88C H -0.0746 0.3575 0.3821 0.193 Uiso 1 1 calc R U . . .
C94 C 0.8977(9) 0.5389(10) 0.0158(4) 0.192(9) Uani 1 1 d . . . . .
H94A H 0.9025 0.5444 -0.0139 0.288 Uiso 1 1 calc R U . . .
H94B H 0.9427 0.5461 0.0315 0.288 Uiso 1 1 calc R U . . .
H94C H 0.8641 0.5708 0.0245 0.288 Uiso 1 1 calc R U . . .
C95 C 0.1508(8) 0.6052(9) 0.2774(4) 0.158(2) Uani 1 1 d . . . . .
H95A H 0.1338 0.5756 0.2549 0.236 Uiso 1 1 calc R U . . .
H95B H 0.1979 0.6197 0.2732 0.236 Uiso 1 1 calc R U . . .
H95C H 0.1202 0.6436 0.2777 0.236 Uiso 1 1 calc R U . . .
C96 C 0.2170(11) 0.5400(12) 0.3215(5) 0.158(2) Uani 1 1 d . . . . .
C97 C 0.1517(9) 0.5693(10) 0.3186(4) 0.158(2) Uani 1 1 d . . . . .
H97 H 0.1494 0.6020 0.3415 0.189 Uiso 1 1 calc R U . . .
N1 N 0.1557(5) 0.8670(8) 0.4630(3) 0.137(4) Uani 1 1 d . . . . .
H1A H 0.1723 0.8258 0.4684 0.164 Uiso 1 1 d R U . . .
H1B H 0.1881 0.8909 0.4510 0.164 Uiso 1 1 d R U . . .
C92 C 0.1346(7) 0.8989(11) 0.5013(4) 0.182(9) Uani 1 1 d . . . . .
H92A H 0.1464 0.8701 0.5251 0.272 Uiso 1 1 calc R U . . .
H92B H 0.0845 0.9068 0.4983 0.272 Uiso 1 1 calc R U . . .
H92C H 0.1591 0.9409 0.5057 0.272 Uiso 1 1 calc R U . . .
C93 C 0.0860(8) 0.8646(12) 0.4348(4) 0.185(7) Uani 1 1 d . . . . .
H93A H 0.0955 0.8548 0.4062 0.278 Uiso 1 1 calc R U . . .
H93B H 0.0626 0.9073 0.4356 0.278 Uiso 1 1 calc R U . . .
H93C H 0.0561 0.8303 0.4447 0.278 Uiso 1 1 calc R U . . .


_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 O13 1.900(8) . ?
Zn1 O7 1.976(9) 3_445 ?
Zn1 O5 2.031(10) 4_545 ?
Zn1 O2 2.086(8) . ?
Zn2 O20 1.39(2) . ?
Zn2 O17 1.714(9) 4_645 ?
Zn2 O19 1.899(9) . ?
Zn2 O10 1.921(13) . ?
O1 C1 1.159(12) . ?
O2 C1 1.186(13) . ?
O3 C4 1.333(12) . ?
O3 C2 1.426(12) . ?
O4 C33 1.211(12) . ?
O5 C33 1.279(12) . ?
O5 Zn1 2.031(10) 4 ?
O6 C36 1.392(10) . ?
O6 C34 1.413(10) . ?
O7 C23 1.267(18) . ?
O7 Zn1 1.976(9) 3_554 ?
O8 C23 1.203(17) . ?
O9 C25 1.435(13) . ?
O9 C24 1.457(14) . ?
O10 C12 1.398(19) . ?
O11 C12 1.178(17) . ?
O12 C15 1.409(11) . ?
O12 C13 1.469(17) . ?
O13 C60 1.284(17) . ?
O14 C60 1.274(16) . ?
O15 C63 1.383(11) . ?
O15 C61 1.517(14) . ?
O16 C96 1.36(2) . ?
O17 C96 1.46(2) . ?
O17 Zn2 1.714(9) 4_655 ?
O18 C97 1.383(18) . ?
O18 C84 1.386(12) . ?
C1 C2 1.536(17) . ?
C2 C3 1.561(17) . ?
C2 H2 0.9800 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.407(15) . ?
C4 C9 1.417(13) . ?
C5 C6 1.358(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.401(11) . ?
C6 C10 1.528(15) . ?
C7 C8 1.405(12) . ?
C7 C44 1.586(12) . ?
C8 C9 1.333(12) . ?
C8 C11 1.496(12) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.46(2) . ?
C13 C14 1.517(19) . ?
C13 H13 0.9800 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.349(17) . ?
C15 C20 1.366(17) . ?
C16 C17 1.409(16) . ?
C16 H16 0.9300 . ?
C17 C18 1.449(13) . ?
C17 C21 1.535(15) . ?
C18 C19 1.385(14) . ?
C18 C46 1.554(12) . ?
C19 C20 1.366(11) . ?
C19 C22 1.449(12) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.544(16) . ?
C24 C94 1.58(2) . ?
C24 H24 0.9800 . ?
C25 C30 1.304(14) . ?
C25 C26 1.308(16) . ?
C26 C27 1.476(13) . ?
C26 H26 0.9300 . ?
C27 C28 1.400(11) . ?
C27 C31 1.567(15) . ?
C28 C29 1.371(12) . ?
C28 C51 1.433(11) . ?
C29 C30 1.337(13) . ?
C29 C32 1.531(12) . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.488(15) . ?
C34 C35 1.530(16) . ?
C34 H34 0.9800 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.289(12) . ?
C36 C41 1.377(13) . ?
C37 C38 1.369(12) . ?
C37 H37 0.9300 . ?
C38 C39 1.398(11) . ?
C38 C42 1.528(12) . ?
C39 C40 1.379(11) . ?
C39 C53 1.497(10) . ?
C40 C41 1.383(12) . ?
C40 C43 1.603(12) . ?
C41 H41 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C45 1.359(10) . ?
C44 C57 1.412(10) . ?
C45 C46 1.365(11) . ?
C45 H45 0.9300 . ?
C46 C47 1.404(10) . ?
C47 C48 1.394(12) . ?
C47 C58 1.450(10) . ?
C48 C49 1.321(10) . ?
C48 H48 0.9300 . ?
C49 C50 1.460(10) . ?
C49 H49 0.9300 . ?
C50 C59 1.395(10) . ?
C50 C51 1.443(9) . ?
C51 C52 1.370(10) . ?
C52 C53 1.437(11) . ?
C52 H52 0.9300 . ?
C53 C54 1.359(10) . ?
C54 C55 1.401(11) . ?
C54 C59 1.447(10) . ?
C55 C56 1.347(10) . ?
C55 H55 0.9300 . ?
C56 C57 1.456(11) . ?
C56 H56 0.9300 . ?
C57 C58 1.331(11) . ?
C58 C59 1.498(10) . ?
C60 C61 1.58(2) . ?
C61 C62 1.559(16) . ?
C61 H61 0.9800 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 C64 1.368(13) . ?
C63 C68 1.398(13) . ?
C64 C65 1.434(13) . ?
C64 H64 0.9300 . ?
C65 C66 1.390(12) . ?
C65 C72 1.575(13) . ?
C66 C67 1.431(11) . ?
C66 C70 1.505(11) . ?
C67 C68 1.335(12) . ?
C67 C71 1.500(12) . ?
C68 H68 0.9300 . ?
C69 C70 1.390(10) . ?
C69 C70 1.390(10) 2_556 ?
C69 H69 0.9300 . ?
C70 C73 1.458(11) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 C74 1.380(9) . ?
C73 C78 1.410(11) . ?
C74 C73 1.380(9) 2_556 ?
C74 C75 1.431(15) . ?
C75 C76 1.451(10) . ?
C75 C76 1.451(10) 2_556 ?
C76 C80 1.395(10) . ?
C76 C77 1.442(11) . ?
C77 C78 1.301(11) . ?
C77 H77 0.9300 . ?
C78 H78 0.9300 . ?
C79 C80 1.343(10) 2_556 ?
C79 C80 1.344(10) . ?
C79 H79 0.9300 . ?
C80 C81 1.458(12) . ?
C81 C82 1.383(12) . ?
C81 C86 1.451(12) . ?
C82 C83 1.397(12) . ?
C82 C88 1.529(14) . ?
C83 C84 1.316(14) . ?
C83 H83 0.9300 . ?
C84 C85 1.403(15) . ?
C85 C86 1.365(13) . ?
C85 H85 0.9300 . ?
C86 C87 1.585(15) . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C95 C97 1.487(18) . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C96 C97 1.37(2) . ?
C97 H97 0.9800 . ?
N1 C92 1.459(15) . ?
N1 C93 1.529(16) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8899 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?

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
O13 Zn1 O7 113.5(4) . 3_445 ?
O13 Zn1 O5 121.8(4) . 4_545 ?
O7 Zn1 O5 113.8(3) 3_445 4_545 ?
O13 Zn1 O2 112.8(4) . . ?
O7 Zn1 O2 95.4(4) 3_445 . ?
O5 Zn1 O2 94.2(3) 4_545 . ?
O20 Zn2 O17 129.6(13) . 4_645 ?
O20 Zn2 O19 94.3(15) . . ?
O17 Zn2 O19 108.9(5) 4_645 . ?
O20 Zn2 O10 103.0(12) . . ?
O17 Zn2 O10 116.6(5) 4_645 . ?
O19 Zn2 O10 98.1(6) . . ?
C1 O2 Zn1 114.8(10) . . ?
C4 O3 C2 119.1(10) . . ?
C33 O5 Zn1 119.6(7) . 4 ?
C36 O6 C34 120.2(7) . . ?
C23 O7 Zn1 120.7(9) . 3_554 ?
C25 O9 C24 120.6(11) . . ?
C12 O10 Zn2 127.7(11) . . ?
C15 O12 C13 110.7(12) . . ?
C60 O13 Zn1 115.8(11) . . ?
C63 O15 C61 110.9(9) . . ?
C96 O17 Zn2 123.8(9) . 4_655 ?
C97 O18 C84 122.5(11) . . ?
O1 C1 O2 127.4(16) . . ?
O1 C1 C2 120.0(13) . . ?
O2 C1 C2 111.7(12) . . ?
O3 C2 C1 107.2(9) . . ?
O3 C2 C3 105.5(9) . . ?
C1 C2 C3 113.3(10) . . ?
O3 C2 H2 110.2 . . ?
C1 C2 H2 110.2 . . ?
C3 C2 H2 110.2 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O3 C4 C5 124.6(9) . . ?
O3 C4 C9 116.5(12) . . ?
C5 C4 C9 118.1(10) . . ?
C6 C5 C4 119.2(8) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 C7 120.2(9) . . ?
C5 C6 C10 121.8(9) . . ?
C7 C6 C10 117.9(9) . . ?
C6 C7 C8 121.8(8) . . ?
C6 C7 C44 121.6(9) . . ?
C8 C7 C44 116.5(7) . . ?
C9 C8 C7 116.7(8) . . ?
C9 C8 C11 119.4(10) . . ?
C7 C8 C11 123.9(8) . . ?
C8 C9 C4 123.4(11) . . ?
C8 C9 H9 118.3 . . ?
C4 C9 H9 118.3 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O11 C12 O10 118.6(17) . . ?
O11 C12 C13 121.8(18) . . ?
O10 C12 C13 119.2(18) . . ?
C12 C13 O12 115.2(13) . . ?
C12 C13 C14 105.6(12) . . ?
O12 C13 C14 106.4(15) . . ?
C12 C13 H13 109.8 . . ?
O12 C13 H13 109.8 . . ?
C14 C13 H13 109.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 121.2(9) . . ?
C16 C15 O12 124.3(14) . . ?
C20 C15 O12 114.5(13) . . ?
C15 C16 C17 122.1(11) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C16 C17 C18 113.6(11) . . ?
C16 C17 C21 121.9(11) . . ?
C18 C17 C21 124.2(9) . . ?
C19 C18 C17 124.5(9) . . ?
C19 C18 C46 121.3(8) . . ?
C17 C18 C46 114.0(10) . . ?
C20 C19 C18 116.0(10) . . ?
C20 C19 C22 124.4(9) . . ?
C18 C19 C22 119.6(7) . . ?
C19 C20 C15 122.6(10) . . ?
C19 C20 H20 118.7 . . ?
C15 C20 H20 118.7 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O8 C23 O7 126.0(12) . . ?
O8 C23 C24 122.4(17) . . ?
O7 C23 C24 111.3(15) . . ?
O9 C24 C23 112.8(10) . . ?
O9 C24 C94 101.0(13) . . ?
C23 C24 C94 110.4(12) . . ?
O9 C24 H24 110.8 . . ?
C23 C24 H24 110.8 . . ?
C94 C24 H24 110.8 . . ?
C30 C25 C26 121.4(11) . . ?
C30 C25 O9 119.8(13) . . ?
C26 C25 O9 118.8(10) . . ?
C25 C26 C27 117.2(10) . . ?
C25 C26 H26 121.4 . . ?
C27 C26 H26 121.4 . . ?
C28 C27 C26 118.8(10) . . ?
C28 C27 C31 119.7(9) . . ?
C26 C27 C31 121.5(10) . . ?
C29 C28 C27 118.8(8) . . ?
C29 C28 C51 121.0(8) . . ?
C27 C28 C51 120.2(8) . . ?
C30 C29 C28 117.8(9) . . ?
C30 C29 C32 121.0(11) . . ?
C28 C29 C32 120.8(9) . . ?
C25 C30 C29 125.9(11) . . ?
C25 C30 H30 117.0 . . ?
C29 C30 H30 117.0 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O4 C33 O5 129.1(12) . . ?
O4 C33 C34 117.2(11) . . ?
O5 C33 C34 113.5(10) . . ?
O6 C34 C33 114.8(10) . . ?
O6 C34 C35 101.5(9) . . ?
C33 C34 C35 111.2(10) . . ?
O6 C34 H34 109.7 . . ?
C33 C34 H34 109.7 . . ?
C35 C34 H34 109.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C41 123.7(8) . . ?
C37 C36 O6 118.2(9) . . ?
C41 C36 O6 118.1(9) . . ?
C36 C37 C38 120.8(9) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C37 C38 C39 118.2(8) . . ?
C37 C38 C42 119.4(9) . . ?
C39 C38 C42 122.2(8) . . ?
C40 C39 C38 120.1(7) . . ?
C40 C39 C53 121.8(8) . . ?
C38 C39 C53 117.8(8) . . ?
C39 C40 C41 119.1(8) . . ?
C39 C40 C43 120.0(7) . . ?
C41 C40 C43 120.9(8) . . ?
C36 C41 C40 117.8(8) . . ?
C36 C41 H41 121.1 . . ?
C40 C41 H41 121.1 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C57 120.7(7) . . ?
C45 C44 C7 119.6(7) . . ?
C57 C44 C7 118.9(7) . . ?
C44 C45 C46 119.9(7) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C45 C46 C47 123.8(7) . . ?
C45 C46 C18 118.8(7) . . ?
C47 C46 C18 117.4(8) . . ?
C48 C47 C46 125.1(7) . . ?
C48 C47 C58 121.7(6) . . ?
C46 C47 C58 112.8(8) . . ?
C49 C48 C47 122.7(7) . . ?
C49 C48 H48 118.6 . . ?
C47 C48 H48 118.6 . . ?
C48 C49 C50 120.6(8) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C59 C50 C51 118.9(6) . . ?
C59 C50 C49 119.3(6) . . ?
C51 C50 C49 121.8(7) . . ?
C52 C51 C28 122.6(7) . . ?
C52 C51 C50 117.3(7) . . ?
C28 C51 C50 120.1(7) . . ?
C51 C52 C53 124.6(7) . . ?
C51 C52 H52 117.7 . . ?
C53 C52 H52 117.7 . . ?
C54 C53 C52 117.8(7) . . ?
C54 C53 C39 124.5(7) . . ?
C52 C53 C39 117.7(7) . . ?
C53 C54 C55 122.1(7) . . ?
C53 C54 C59 119.7(8) . . ?
C55 C54 C59 118.2(7) . . ?
C56 C55 C54 123.2(7) . . ?
C56 C55 H55 118.4 . . ?
C54 C55 H55 118.4 . . ?
C55 C56 C57 120.3(8) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 H56 119.8 . . ?
C58 C57 C44 118.1(7) . . ?
C58 C57 C56 120.1(7) . . ?
C44 C57 C56 121.8(7) . . ?
C57 C58 C47 124.7(7) . . ?
C57 C58 C59 120.6(7) . . ?
C47 C58 C59 114.6(7) . . ?
C50 C59 C54 121.6(7) . . ?
C50 C59 C58 120.7(6) . . ?
C54 C59 C58 117.6(7) . . ?
O14 C60 O13 124.1(18) . . ?
O14 C60 C61 120.6(16) . . ?
O13 C60 C61 114.3(14) . . ?
O15 C61 C62 105.7(11) . . ?
O15 C61 C60 110.5(10) . . ?
C62 C61 C60 105.3(12) . . ?
O15 C61 H61 111.7 . . ?
C62 C61 H61 111.7 . . ?
C60 C61 H61 111.7 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 O15 124.8(9) . . ?
C64 C63 C68 122.0(9) . . ?
O15 C63 C68 113.2(10) . . ?
C63 C64 C65 117.4(9) . . ?
C63 C64 H64 121.3 . . ?
C65 C64 H64 121.3 . . ?
C66 C65 C64 120.2(9) . . ?
C66 C65 C72 122.1(8) . . ?
C64 C65 C72 117.6(10) . . ?
C65 C66 C67 119.7(8) . . ?
C65 C66 C70 120.5(8) . . ?
C67 C66 C70 119.8(7) . . ?
C68 C67 C66 119.1(9) . . ?
C68 C67 C71 122.1(8) . . ?
C66 C67 C71 118.8(7) . . ?
C67 C68 C63 121.3(10) . . ?
C67 C68 H68 119.3 . . ?
C63 C68 H68 119.3 . . ?
C70 C69 C70 120.4(11) . 2_556 ?
C70 C69 H69 119.8 . . ?
C70 C69 H69 119.8 2_556 . ?
C69 C70 C73 120.6(8) . . ?
C69 C70 C66 118.7(8) . . ?
C73 C70 C66 120.7(7) . . ?
C67 C71 H71A 109.5 . . ?
C67 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C67 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C65 C72 H72A 109.5 . . ?
C65 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C65 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 C78 123.3(8) . . ?
C74 C73 C70 116.3(8) . . ?
C78 C73 C70 120.2(7) . . ?
C73 C74 C73 125.6(11) . 2_556 ?
C73 C74 C75 117.2(6) . . ?
C73 C74 C75 117.2(6) 2_556 . ?
C74 C75 C76 121.4(5) . . ?
C74 C75 C76 121.4(5) . 2_556 ?
C76 C75 C76 117.3(10) . 2_556 ?
C80 C76 C77 126.1(8) . . ?
C80 C76 C75 120.2(8) . . ?
C77 C76 C75 113.8(8) . . ?
C78 C77 C76 126.3(8) . . ?
C78 C77 H77 116.9 . . ?
C76 C77 H77 116.9 . . ?
C77 C78 C73 118.0(8) . . ?
C77 C78 H78 121.0 . . ?
C73 C78 H78 121.0 . . ?
C80 C79 C80 128.4(15) 2_556 . ?
C80 C79 H79 115.8 2_556 . ?
C80 C79 H79 115.8 . . ?
C79 C80 C76 117.0(10) . . ?
C79 C80 C81 125.7(10) . . ?
C76 C80 C81 117.2(8) . . ?
C82 C81 C86 114.4(9) . . ?
C82 C81 C80 122.5(9) . . ?
C86 C81 C80 122.6(8) . . ?
C81 C82 C83 124.8(9) . . ?
C81 C82 C88 115.9(8) . . ?
C83 C82 C88 118.9(9) . . ?
C84 C83 C82 118.0(10) . . ?
C84 C83 H83 121.0 . . ?
C82 C83 H83 121.0 . . ?
C83 C84 O18 119.8(12) . . ?
C83 C84 C85 120.4(9) . . ?
O18 C84 C85 119.4(11) . . ?
C86 C85 C84 122.2(10) . . ?
C86 C85 H85 118.9 . . ?
C84 C85 H85 118.9 . . ?
C85 C86 C81 118.9(10) . . ?
C85 C86 C87 125.7(10) . . ?
C81 C86 C87 115.2(8) . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C82 C88 H88A 109.5 . . ?
C82 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C82 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C24 C94 H94A 109.5 . . ?
C24 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C24 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C97 C95 H95A 109.5 . . ?
C97 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C97 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
O16 C96 C97 123.7(19) . . ?
O16 C96 O17 98.0(16) . . ?
C97 C96 O17 134.4(19) . . ?
C96 C97 O18 115.3(18) . . ?
C96 C97 C95 101.7(12) . . ?
O18 C97 C95 111.0(13) . . ?
C96 C97 H97 109.5 . . ?
O18 C97 H97 109.5 . . ?
C95 C97 H97 109.5 . . ?
C92 N1 C93 102.3(9) . . ?
C92 N1 H1A 111.2 . . ?
C93 N1 H1A 110.8 . . ?
C92 N1 H1B 112.2 . . ?
C93 N1 H1B 111.0 . . ?
H1A N1 H1B 109.1 . . ?
N1 C92 H92A 109.5 . . ?
N1 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
N1 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N1 C93 H93A 109.5 . . ?
N1 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
N1 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O2 C1 O1 2(2) . . . . ?
Zn1 O2 C1 C2 -167.0(7) . . . . ?
C4 O3 C2 C1 87.4(11) . . . . ?
C4 O3 C2 C3 -151.6(9) . . . . ?
O1 C1 C2 O3 39.6(17) . . . . ?
O2 C1 C2 O3 -150.3(11) . . . . ?
O1 C1 C2 C3 -76.3(16) . . . . ?
O2 C1 C2 C3 93.7(15) . . . . ?
C2 O3 C4 C5 -26.5(13) . . . . ?
C2 O3 C4 C9 163.4(8) . . . . ?
O3 C4 C5 C6 -176.6(8) . . . . ?
C9 C4 C5 C6 -6.7(13) . . . . ?
C4 C5 C6 C7 2.3(13) . . . . ?
C4 C5 C6 C10 -174.0(9) . . . . ?
C5 C6 C7 C8 0.1(12) . . . . ?
C10 C6 C7 C8 176.6(8) . . . . ?
C5 C6 C7 C44 -178.0(8) . . . . ?
C10 C6 C7 C44 -1.6(12) . . . . ?
C6 C7 C8 C9 2.2(12) . . . . ?
C44 C7 C8 C9 -179.6(8) . . . . ?
C6 C7 C8 C11 -179.7(8) . . . . ?
C44 C7 C8 C11 -1.5(12) . . . . ?
C7 C8 C9 C4 -7.1(14) . . . . ?
C11 C8 C9 C4 174.7(8) . . . . ?
O3 C4 C9 C8 -179.8(9) . . . . ?
C5 C4 C9 C8 9.5(14) . . . . ?
Zn2 O10 C12 O11 -2(2) . . . . ?
Zn2 O10 C12 C13 170.8(10) . . . . ?
O11 C12 C13 O12 24(2) . . . . ?
O10 C12 C13 O12 -148.4(15) . . . . ?
O11 C12 C13 C14 -93(2) . . . . ?
O10 C12 C13 C14 94.5(18) . . . . ?
C15 O12 C13 C12 70.0(16) . . . . ?
C15 O12 C13 C14 -173.4(10) . . . . ?
C13 O12 C15 C16 1.2(14) . . . . ?
C13 O12 C15 C20 -175.8(9) . . . . ?
C20 C15 C16 C17 -2.0(16) . . . . ?
O12 C15 C16 C17 -178.8(8) . . . . ?
C15 C16 C17 C18 2.6(13) . . . . ?
C15 C16 C17 C21 176.3(10) . . . . ?
C16 C17 C18 C19 -1.3(12) . . . . ?
C21 C17 C18 C19 -174.9(9) . . . . ?
C16 C17 C18 C46 172.8(7) . . . . ?
C21 C17 C18 C46 -0.7(12) . . . . ?
C17 C18 C19 C20 -0.5(12) . . . . ?
C46 C18 C19 C20 -174.3(7) . . . . ?
C17 C18 C19 C22 -179.8(8) . . . . ?
C46 C18 C19 C22 6.4(12) . . . . ?
C18 C19 C20 C15 1.3(13) . . . . ?
C22 C19 C20 C15 -179.5(9) . . . . ?
C16 C15 C20 C19 0.0(15) . . . . ?
O12 C15 C20 C19 177.0(8) . . . . ?
Zn1 O7 C23 O8 0(2) 3_554 . . . ?
Zn1 O7 C23 C24 -174.4(9) 3_554 . . . ?
C25 O9 C24 C23 65.8(18) . . . . ?
C25 O9 C24 C94 -176.4(10) . . . . ?
O8 C23 C24 O9 31(2) . . . . ?
O7 C23 C24 O9 -154.2(13) . . . . ?
O8 C23 C24 C94 -80.8(17) . . . . ?
O7 C23 C24 C94 93.7(18) . . . . ?
C24 O9 C25 C30 172.7(10) . . . . ?
C24 O9 C25 C26 -7.6(16) . . . . ?
C30 C25 C26 C27 2.2(16) . . . . ?
O9 C25 C26 C27 -177.6(8) . . . . ?
C25 C26 C27 C28 -1.2(12) . . . . ?
C25 C26 C27 C31 -179.9(10) . . . . ?
C26 C27 C28 C29 1.4(11) . . . . ?
C31 C27 C28 C29 -179.9(8) . . . . ?
C26 C27 C28 C51 179.6(7) . . . . ?
C31 C27 C28 C51 -1.7(11) . . . . ?
C27 C28 C29 C30 -2.4(12) . . . . ?
C51 C28 C29 C30 179.4(7) . . . . ?
C27 C28 C29 C32 -174.9(7) . . . . ?
C51 C28 C29 C32 6.9(13) . . . . ?
C26 C25 C30 C29 -3.6(18) . . . . ?
O9 C25 C30 C29 176.2(9) . . . . ?
C28 C29 C30 C25 3.6(15) . . . . ?
C32 C29 C30 C25 176.1(10) . . . . ?
Zn1 O5 C33 O4 -1.2(15) 4 . . . ?
Zn1 O5 C33 C34 173.2(6) 4 . . . ?
C36 O6 C34 C33 78.8(11) . . . . ?
C36 O6 C34 C35 -161.1(10) . . . . ?
O4 C33 C34 O6 14.7(13) . . . . ?
O5 C33 C34 O6 -160.4(8) . . . . ?
O4 C33 C34 C35 -99.8(11) . . . . ?
O5 C33 C34 C35 85.1(11) . . . . ?
C34 O6 C36 C37 170.2(10) . . . . ?
C34 O6 C36 C41 -9.0(13) . . . . ?
C41 C36 C37 C38 1.3(16) . . . . ?
O6 C36 C37 C38 -177.9(9) . . . . ?
C36 C37 C38 C39 -5.1(15) . . . . ?
C36 C37 C38 C42 179.4(10) . . . . ?
C37 C38 C39 C40 5.3(13) . . . . ?
C42 C38 C39 C40 -179.3(9) . . . . ?
C37 C38 C39 C53 -179.4(8) . . . . ?
C42 C38 C39 C53 -4.1(12) . . . . ?
C38 C39 C40 C41 -1.8(13) . . . . ?
C53 C39 C40 C41 -176.9(8) . . . . ?
C38 C39 C40 C43 178.0(8) . . . . ?
C53 C39 C40 C43 2.9(12) . . . . ?
C37 C36 C41 C40 2.4(15) . . . . ?
O6 C36 C41 C40 -178.4(9) . . . . ?
C39 C40 C41 C36 -2.0(14) . . . . ?
C43 C40 C41 C36 178.2(9) . . . . ?
C6 C7 C44 C45 86.2(10) . . . . ?
C8 C7 C44 C45 -92.0(9) . . . . ?
C6 C7 C44 C57 -104.1(9) . . . . ?
C8 C7 C44 C57 77.7(10) . . . . ?
C57 C44 C45 C46 -0.5(13) . . . . ?
C7 C44 C45 C46 169.0(8) . . . . ?
C44 C45 C46 C47 0.9(13) . . . . ?
C44 C45 C46 C18 -179.0(8) . . . . ?
C19 C18 C46 C45 -105.2(10) . . . . ?
C17 C18 C46 C45 80.5(9) . . . . ?
C19 C18 C46 C47 74.9(10) . . . . ?
C17 C18 C46 C47 -99.5(9) . . . . ?
C45 C46 C47 C48 -174.2(8) . . . . ?
C18 C46 C47 C48 5.8(12) . . . . ?
C45 C46 C47 C58 -1.7(11) . . . . ?
C18 C46 C47 C58 178.2(7) . . . . ?
C46 C47 C48 C49 177.9(8) . . . . ?
C58 C47 C48 C49 6.0(13) . . . . ?
C47 C48 C49 C50 -3.5(12) . . . . ?
C48 C49 C50 C59 2.2(11) . . . . ?
C48 C49 C50 C51 -176.7(7) . . . . ?
C29 C28 C51 C52 84.7(11) . . . . ?
C27 C28 C51 C52 -93.5(10) . . . . ?
C29 C28 C51 C50 -92.4(10) . . . . ?
C27 C28 C51 C50 89.4(9) . . . . ?
C59 C50 C51 C52 1.1(11) . . . . ?
C49 C50 C51 C52 -180.0(7) . . . . ?
C59 C50 C51 C28 178.4(7) . . . . ?
C49 C50 C51 C28 -2.7(11) . . . . ?
C28 C51 C52 C53 179.4(8) . . . . ?
C50 C51 C52 C53 -3.4(12) . . . . ?
C51 C52 C53 C54 3.9(12) . . . . ?
C51 C52 C53 C39 -176.2(8) . . . . ?
C40 C39 C53 C54 81.7(11) . . . . ?
C38 C39 C53 C54 -93.5(9) . . . . ?
C40 C39 C53 C52 -98.2(9) . . . . ?
C38 C39 C53 C52 86.7(9) . . . . ?
C52 C53 C54 C55 -179.2(8) . . . . ?
C39 C53 C54 C55 0.9(12) . . . . ?
C52 C53 C54 C59 -2.0(11) . . . . ?
C39 C53 C54 C59 178.1(8) . . . . ?
C53 C54 C55 C56 176.1(8) . . . . ?
C59 C54 C55 C56 -1.1(12) . . . . ?
C54 C55 C56 C57 -0.9(13) . . . . ?
C45 C44 C57 C58 1.0(12) . . . . ?
C7 C44 C57 C58 -168.6(8) . . . . ?
C45 C44 C57 C56 -178.2(8) . . . . ?
C7 C44 C57 C56 12.2(12) . . . . ?
C55 C56 C57 C58 2.0(12) . . . . ?
C55 C56 C57 C44 -178.8(8) . . . . ?
C44 C57 C58 C47 -2.1(12) . . . . ?
C56 C57 C58 C47 177.2(7) . . . . ?
C44 C57 C58 C59 179.7(7) . . . . ?
C56 C57 C58 C59 -1.0(11) . . . . ?
C48 C47 C58 C57 175.1(8) . . . . ?
C46 C47 C58 C57 2.4(11) . . . . ?
C48 C47 C58 C59 -6.6(11) . . . . ?
C46 C47 C58 C59 -179.3(6) . . . . ?
C51 C50 C59 C54 0.5(11) . . . . ?
C49 C50 C59 C54 -178.4(7) . . . . ?
C51 C50 C59 C58 175.7(6) . . . . ?
C49 C50 C59 C58 -3.3(11) . . . . ?
C53 C54 C59 C50 0.0(12) . . . . ?
C55 C54 C59 C50 177.3(8) . . . . ?
C53 C54 C59 C58 -175.3(7) . . . . ?
C55 C54 C59 C58 2.0(10) . . . . ?
C57 C58 C59 C50 -176.3(8) . . . . ?
C47 C58 C59 C50 5.3(10) . . . . ?
C57 C58 C59 C54 -0.9(10) . . . . ?
C47 C58 C59 C54 -179.3(7) . . . . ?
Zn1 O13 C60 O14 7.7(18) . . . . ?
Zn1 O13 C60 C61 176.6(8) . . . . ?
C63 O15 C61 C62 -164.8(11) . . . . ?
C63 O15 C61 C60 81.8(12) . . . . ?
O14 C60 C61 O15 10.0(18) . . . . ?
O13 C60 C61 O15 -159.3(10) . . . . ?
O14 C60 C61 C62 -103.6(16) . . . . ?
O13 C60 C61 C62 87.1(15) . . . . ?
C61 O15 C63 C64 -12.7(13) . . . . ?
C61 O15 C63 C68 170.1(8) . . . . ?
O15 C63 C64 C65 179.8(9) . . . . ?
C68 C63 C64 C65 -3.2(14) . . . . ?
C63 C64 C65 C66 -1.2(14) . . . . ?
C63 C64 C65 C72 -177.2(9) . . . . ?
C64 C65 C66 C67 2.0(13) . . . . ?
C72 C65 C66 C67 177.9(9) . . . . ?
C64 C65 C66 C70 -179.6(8) . . . . ?
C72 C65 C66 C70 -3.7(14) . . . . ?
C65 C66 C67 C68 1.7(13) . . . . ?
C70 C66 C67 C68 -176.8(8) . . . . ?
C65 C66 C67 C71 -178.8(8) . . . . ?
C70 C66 C67 C71 2.8(12) . . . . ?
C66 C67 C68 C63 -6.1(14) . . . . ?
C71 C67 C68 C63 174.3(9) . . . . ?
C64 C63 C68 C67 7.1(15) . . . . ?
O15 C63 C68 C67 -175.6(8) . . . . ?
C70 C69 C70 C73 0.5(5) 2_556 . . . ?
C70 C69 C70 C66 178.6(8) 2_556 . . . ?
C65 C66 C70 C69 -95.4(9) . . . . ?
C67 C66 C70 C69 83.0(9) . . . . ?
C65 C66 C70 C73 82.7(10) . . . . ?
C67 C66 C70 C73 -98.8(9) . . . . ?
C69 C70 C73 C74 -0.9(10) . . . . ?
C66 C70 C73 C74 -179.0(6) . . . . ?
C69 C70 C73 C78 -176.0(6) . . . . ?
C66 C70 C73 C78 5.8(11) . . . . ?
C78 C73 C74 C73 175.4(8) . . . 2_556 ?
C70 C73 C74 C73 0.4(5) . . . 2_556 ?
C78 C73 C74 C75 -4.6(8) . . . . ?
C70 C73 C74 C75 -179.6(5) . . . . ?
C73 C74 C75 C76 3.1(5) . . . . ?
C73 C74 C75 C76 -176.9(5) 2_556 . . . ?
C73 C74 C75 C76 -176.9(5) . . . 2_556 ?
C73 C74 C75 C76 3.1(5) 2_556 . . 2_556 ?
C74 C75 C76 C80 179.5(6) . . . . ?
C76 C75 C76 C80 -0.5(6) 2_556 . . . ?
C74 C75 C76 C77 -0.9(7) . . . . ?
C76 C75 C76 C77 179.1(7) 2_556 . . . ?
C80 C76 C77 C78 179.4(9) . . . . ?
C75 C76 C77 C78 -0.1(11) . . . . ?
C76 C77 C78 C73 -1.2(13) . . . . ?
C74 C73 C78 C77 3.7(11) . . . . ?
C70 C73 C78 C77 178.5(7) . . . . ?
C80 C79 C80 C76 -0.5(6) 2_556 . . . ?
C80 C79 C80 C81 176.0(10) 2_556 . . . ?
C77 C76 C80 C79 -178.7(6) . . . . ?
C75 C76 C80 C79 0.9(12) . . . . ?
C77 C76 C80 C81 4.6(14) . . . . ?
C75 C76 C80 C81 -175.9(6) . . . . ?
C79 C80 C81 C82 -96.0(11) . . . . ?
C76 C80 C81 C82 80.5(12) . . . . ?
C79 C80 C81 C86 74.8(12) . . . . ?
C76 C80 C81 C86 -108.7(10) . . . . ?
C86 C81 C82 C83 13.1(14) . . . . ?
C80 C81 C82 C83 -175.5(9) . . . . ?
C86 C81 C82 C88 -174.8(9) . . . . ?
C80 C81 C82 C88 -3.4(14) . . . . ?
C81 C82 C83 C84 -12.9(16) . . . . ?
C88 C82 C83 C84 175.3(11) . . . . ?
C82 C83 C84 O18 -179.5(10) . . . . ?
C82 C83 C84 C85 7.2(16) . . . . ?
C97 O18 C84 C83 168.3(13) . . . . ?
C97 O18 C84 C85 -18.3(18) . . . . ?
C83 C84 C85 C86 -3.3(17) . . . . ?
O18 C84 C85 C86 -176.7(10) . . . . ?
C84 C85 C86 C81 4.0(16) . . . . ?
C84 C85 C86 C87 178.2(11) . . . . ?
C82 C81 C86 C85 -8.3(13) . . . . ?
C80 C81 C86 C85 -179.8(9) . . . . ?
C82 C81 C86 C87 176.9(9) . . . . ?
C80 C81 C86 C87 5.4(13) . . . . ?
Zn2 O17 C96 O16 97.3(13) 4_655 . . . ?
Zn2 O17 C96 C97 -105.4(18) 4_655 . . . ?
O16 C96 C97 O18 17(2) . . . . ?
O17 C96 C97 O18 -135.5(18) . . . . ?
O16 C96 C97 C95 -103.0(17) . . . . ?
O17 C96 C97 C95 104.4(19) . . . . ?
C84 O18 C97 C96 78.0(17) . . . . ?
C84 O18 C97 C95 -167.1(12) . . . . ?

_refine_diff_density_max         0.425
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.064



