#------------------------------------------------------------------------------
#$Date: 2020-03-05 01:34:46 +0200 (Thu, 05 Mar 2020) $
#$Revision: 248815 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/58/7125887.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7125887
loop_
_publ_author_name
'Pei, Wen-Yuan'
'Yang, Jin'
'Wu, Hui'
'Zhou, Wei'
'Yang, Ying-Wei'
'Ma, Jian-Fang'
_publ_section_title
;
 A calix[4]resorcinarene-based giant coordination cage: controlled
 assembly and iodine uptake.
;
_journal_issue                   16
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2491
_journal_page_last               2494
_journal_paper_doi               10.1039/d0cc00157k
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety
'C720 H624 N96 O144 Zn24,54C3 H7 N 0,40C H4 0, 30H2O'
_chemical_formula_sum            'C922 H1222 N150 O268 Zn24'
_chemical_formula_weight         20263.30
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-01-20 deposited with the CCDC.	2020-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   51.4950(14)
_cell_length_b                   51.4950(14)
_cell_length_c                   48.469(3)
_cell_measurement_reflns_used    9826
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.011
_cell_measurement_theta_min      2.323
_cell_volume                     111308(8)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0967
_diffrn_reflns_av_unetI/netI     0.1020
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -61
_diffrn_reflns_limit_k_max       61
_diffrn_reflns_limit_k_min       -57
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            238072
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.109
_diffrn_reflns_theta_max         25.109
_diffrn_reflns_theta_min         2.291
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.441
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.907
_exptl_crystal_description       block
_exptl_crystal_F_000             32004
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1504
_refine_ls_number_reflns         43875
_refine_ls_number_restraints     257
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.2286
_refine_ls_R_factor_gt           0.1049
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3039
_refine_ls_wR_factor_ref         0.3981
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14682
_reflns_number_total             43875
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc00157k2.cif
_cod_data_source_block           cage-1
_cod_depositor_comments          'Adding full bibliography for 7125887.cif.'
_cod_original_cell_volume        111308(9)
_cod_database_code               7125887
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.874
_shelx_estimated_absorpt_t_max   0.921
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
C1 C 0.65573(14) -0.07135(19) 0.63557(13) 0.1053(18) Uani 1 1 d . . . . .
C2 C 0.65954(14) -0.04319(17) 0.64501(14) 0.1017(17) Uani 1 1 d . . . . .
C3 C 0.64813(13) -0.04135(15) 0.67033(14) 0.0981(17) Uani 1 1 d . . . . .
C4 C 0.63330(13) -0.06708(16) 0.68683(14) 0.1022(17) Uani 1 1 d . . . . .
H4 H 0.625876 -0.065904 0.703990 0.123 Uiso 1 1 calc R U . . .
C5 C 0.62960(14) -0.09439(15) 0.67772(15) 0.1069(18) Uani 1 1 d . . . . .
C6 C 0.64141(15) -0.09522(17) 0.65216(17) 0.112(2) Uani 1 1 d . . . . .
C7 C 0.73812(15) 0.03791(13) 0.69030(14) 0.0936(16) Uani 1 1 d . . . . .
C8 C 0.74034(15) 0.03490(13) 0.71834(15) 0.0986(17) Uani 1 1 d . . . . .
C9 C 0.71551(15) 0.01785(14) 0.73504(12) 0.0926(16) Uani 1 1 d . . . . .
C10 C 0.68778(15) 0.00372(13) 0.72244(15) 0.0976(17) Uani 1 1 d . . . . .
H10 H 0.670918 -0.007745 0.733259 0.117 Uiso 1 1 calc R U . . .
C11 C 0.68389(14) 0.00580(13) 0.69459(15) 0.0956(16) Uani 1 1 d . . . . .
C12 C 0.70953(15) 0.02237(14) 0.67864(14) 0.0969(17) Uani 1 1 d . . . . .
C13 C 0.76058(17) -0.0305(2) 0.76639(13) 0.1085(19) Uani 1 1 d . . . . .
C14 C 0.7382(2) -0.0578(2) 0.77177(13) 0.117(2) Uani 1 1 d . . . . .
C15 C 0.7077(2) -0.06461(19) 0.77507(13) 0.125(2) Uani 1 1 d . . . . .
C16 C 0.70303(17) -0.0401(2) 0.77297(12) 0.114(2) Uani 1 1 d . . . . .
H16 H 0.683534 -0.043606 0.774564 0.137 Uiso 1 1 calc R U . . .
C17 C 0.72560(17) -0.01133(17) 0.76871(12) 0.1033(18) Uani 1 1 d . . . . .
C18 C 0.75464(19) -0.0068(2) 0.76487(12) 0.113(2) Uani 1 1 d . . . . .
C19 C 0.6772(2) -0.13806(17) 0.7126(2) 0.128(2) Uani 1 1 d . . . . .
C20 C 0.6540(2) -0.13766(17) 0.6997(2) 0.122(2) Uani 1 1 d . . . . .
C21 C 0.63881(17) -0.12424(15) 0.7116(2) 0.122(2) Uani 1 1 d . . . . .
C22 C 0.6491(2) -0.11124(16) 0.7378(2) 0.123(2) Uani 1 1 d . . . . .
H22 H 0.639840 -0.101694 0.746064 0.147 Uiso 1 1 calc R U . . .
C23 C 0.6718(2) -0.11174(17) 0.75191(19) 0.124(2) Uani 1 1 d . . . . .
C24 C 0.6860(2) -0.12476(17) 0.7387(2) 0.124(2) Uani 1 1 d . . . . .
C25 C 0.70329(18) 0.00127(18) 0.63311(14) 0.120(2) Uani 1 1 d . . . . .
H25A H 0.713462 0.009120 0.615665 0.144 Uiso 1 1 calc R U . . .
H25B H 0.712270 -0.009256 0.641921 0.144 Uiso 1 1 calc R U . . .
C26 C 0.78387(14) 0.03383(16) 0.73497(15) 0.1154(19) Uani 1 1 d . . . . .
H26A H 0.776646 0.017631 0.721651 0.139 Uiso 1 1 calc R U . . .
H26B H 0.805244 0.046687 0.732076 0.139 Uiso 1 1 calc R U . . .
C27 C 0.7368(2) -0.1008(2) 0.7525(2) 0.156(3) Uani 1 1 d . . . . .
H27A H 0.751835 -0.106915 0.751622 0.187 Uiso 1 1 calc R U . . .
H27B H 0.738734 -0.089565 0.735879 0.187 Uiso 1 1 calc R U . . .
C28 C 0.65594(19) -0.1327(2) 0.6513(2) 0.144(3) Uani 1 1 d . . . . .
H28A H 0.659242 -0.143566 0.636578 0.173 Uiso 1 1 calc R U . . .
H28B H 0.675152 -0.115382 0.655762 0.173 Uiso 1 1 calc R U . . .
C29 C 0.65313(14) -0.01103(14) 0.68045(13) 0.1036(18) Uani 1 1 d . . . . .
H29 H 0.654461 0.000536 0.663917 0.124 Uiso 1 1 calc R U . . .
C30 C 0.71928(14) 0.01430(15) 0.76555(13) 0.1076(18) Uani 1 1 d . . . . .
H30 H 0.737702 0.032459 0.771127 0.129 Uiso 1 1 calc R U . . .
C31 C 0.68195(19) -0.09638(19) 0.77951(18) 0.141(3) Uani 1 1 d . . . . .
H31 H 0.690377 -0.107006 0.789512 0.169 Uiso 1 1 calc R U . . .
C32 C 0.61435(16) -0.12273(17) 0.69567(16) 0.129(2) Uani 1 1 d . . . . .
H32 H 0.604661 -0.140227 0.683482 0.155 Uiso 1 1 calc R U . . .
C33 C 0.66863(15) -0.07323(17) 0.60811(13) 0.124(2) Uani 1 1 d . . . . .
H33A H 0.684250 -0.053384 0.602604 0.148 Uiso 1 1 calc R U . . .
H33B H 0.677557 -0.085865 0.609925 0.148 Uiso 1 1 calc R U . . .
C34 C 0.76477(12) 0.05608(13) 0.67264(12) 0.0964(16) Uani 1 1 d . . . . .
H34A H 0.782515 0.058684 0.682093 0.116 Uiso 1 1 calc R U . . .
H34B H 0.762690 0.045225 0.655668 0.116 Uiso 1 1 calc R U . . .
C35 C 0.79156(17) -0.02457(17) 0.76181(14) 0.129(2) Uani 1 1 d . . . . .
H35A H 0.790797 -0.042531 0.754665 0.155 Uiso 1 1 calc R U . . .
H35B H 0.801360 -0.008841 0.748139 0.155 Uiso 1 1 calc R U . . .
C36 C 0.69440(17) -0.15153(15) 0.69942(16) 0.132(2) Uani 1 1 d . . . . .
H36A H 0.691066 -0.153024 0.679646 0.158 Uiso 1 1 calc R U . . .
H36B H 0.715689 -0.138558 0.702690 0.158 Uiso 1 1 calc R U . . .
C37 C 0.6164(2) -0.0953(2) 0.58832(17) 0.1797(19) Uani 1 1 d . U . . .
H37 H 0.605875 -0.094307 0.603466 0.216 Uiso 1 1 calc R U . . .
C38 C 0.6041(2) -0.1074(2) 0.56306(16) 0.182(2) Uani 1 1 d . U . . .
H38 H 0.583928 -0.116771 0.558123 0.219 Uiso 1 1 calc R U . . .
C39 C 0.62768(19) -0.10263(17) 0.54683(17) 0.138(2) Uani 1 1 d . U . . .
C40 C 0.63165(19) -0.10846(16) 0.51848(16) 0.131(2) Uani 1 1 d . U . . .
C41 C 0.6039(3) -0.1245(2) 0.5017(2) 0.196(4) Uani 1 1 d . U . . .
H41 H 0.584648 -0.131330 0.508341 0.236 Uiso 1 1 calc R U . . .
C42 C 0.6110(3) -0.1281(3) 0.4741(3) 0.209(4) Uani 1 1 d . U . . .
H42 H 0.595486 -0.137278 0.461344 0.250 Uiso 1 1 calc R U . . .
C43 C 0.6367(3) -0.1196(2) 0.4666(2) 0.200(3) Uani 1 1 d . U . . .
H43 H 0.639470 -0.123571 0.448457 0.241 Uiso 1 1 calc R U . . .
C44 C 0.6619(3) -0.1046(2) 0.4830(2) 0.201(3) Uani 1 1 d . U . . .
H44 H 0.681161 -0.097978 0.476227 0.241 Uiso 1 1 calc R U . . .
C45 C 0.75224(16) 0.09746(15) 0.67411(14) 0.124(2) Uani 1 1 d . . . . .
H45 H 0.735026 0.088506 0.684932 0.149 Uiso 1 1 calc R U . . .
C46 C 0.76571(17) 0.12550(17) 0.66333(14) 0.123(2) Uani 1 1 d . U . . .
H46 H 0.759125 0.139285 0.664839 0.148 Uiso 1 1 calc R U . . .
C47 C 0.79151(15) 0.12978(15) 0.64944(12) 0.1033(18) Uani 1 1 d . . . . .
C48 C 0.81558(19) 0.15411(15) 0.63478(14) 0.110(2) Uani 1 1 d . . . . .
C49 C 0.81742(17) 0.18243(17) 0.63167(14) 0.133(2) Uani 1 1 d . U . . .
H49 H 0.802815 0.186073 0.638925 0.160 Uiso 1 1 calc R U . . .
C50 C 0.84159(19) 0.20413(19) 0.61756(16) 0.148(3) Uani 1 1 d . U . . .
H50 H 0.843622 0.222940 0.614854 0.178 Uiso 1 1 calc R U . . .
C51 C 0.8622(2) 0.1981(2) 0.60772(18) 0.156(3) Uani 1 1 d . U . . .
H51 H 0.878713 0.213213 0.598509 0.188 Uiso 1 1 calc R U . . .
C52 C 0.85998(19) 0.1706(2) 0.61064(17) 0.147(3) Uani 1 1 d . . . . .
H52 H 0.874665 0.167006 0.603463 0.176 Uiso 1 1 calc R U . . .
C53 C 0.8051(6) -0.0039(4) 0.8128(4) 0.146(2) Uani 0.517(9) 1 d . U P A 1
H53 H 0.787919 -0.003238 0.817458 0.175 Uiso 0.517(9) 1 calc R U P A 1
C54 C 0.8297(6) 0.0061(6) 0.8297(6) 0.191(6) Uani 0.517(9) 1 d . U P A 1
H54 H 0.833313 0.015217 0.846969 0.230 Uiso 0.517(9) 1 calc R U P A 1
C53' C 0.7953(5) -0.0218(7) 0.8135(3) 0.211(12) Uani 0.483(9) 1 d D . P A 2
H53' H 0.775428 -0.029053 0.818589 0.253 Uiso 0.483(9) 1 calc R U P A 2
C54' C 0.8220(4) -0.0132(8) 0.8302(4) 0.293(19) Uani 0.483(9) 1 d D U P A 2
H54' H 0.822016 -0.015424 0.849217 0.351 Uiso 0.483(9) 1 calc R U P A 2
C55 C 0.8477(3) -0.0012(3) 0.8135(3) 0.190(4) Uani 1 1 d D U . . .
N9 N 0.89056(15) -0.00102(18) 0.79683(14) 0.226(2) Uani 1 1 d G U . . .
C56 C 0.87680(14) 0.0043(2) 0.8191(2) 0.251(5) Uani 1 1 d G U . . .
C57 C 0.8917(2) 0.0137(2) 0.84417(16) 0.286(5) Uani 1 1 d G U . . .
H57 H 0.882494 0.017244 0.859043 0.344 Uiso 1 1 calc R U . . .
C58 C 0.9203(2) 0.0177(2) 0.84705(13) 0.286(5) Uani 1 1 d G U . . .
H58 H 0.930306 0.023981 0.863852 0.343 Uiso 1 1 calc R U . . .
C59 C 0.93410(14) 0.0124(2) 0.82482(18) 0.233(3) Uani 1 1 d G U . . .
H59 H 0.953261 0.015085 0.826751 0.280 Uiso 1 1 calc R U . . .
C60 C 0.91920(16) 0.00302(19) 0.79971(14) 0.230(2) Uani 1 1 d G U . . .
H60 H 0.928405 -0.000549 0.784842 0.276 Uiso 1 1 calc R U . . .
C61 C 0.6719(7) -0.1921(5) 0.7378(6) 0.189(9) Uani 0.517(9) 1 d . . P A 1
H61 H 0.666299 -0.182714 0.750963 0.226 Uiso 0.517(9) 1 calc R U P A 1
C62 C 0.6698(4) -0.2218(6) 0.7394(3) 0.154(9) Uani 0.517(9) 1 d D U P A 1
H62 H 0.659980 -0.236991 0.752342 0.185 Uiso 0.517(9) 1 calc R U P A 1
C61' C 0.6608(4) -0.1998(5) 0.7265(4) 0.118(7) Uani 0.483(9) 1 d . U P A 2
H61' H 0.647537 -0.194787 0.734724 0.141 Uiso 0.483(9) 1 calc R U P A 2
C62' C 0.6594(4) -0.2273(4) 0.7282(5) 0.155(8) Uani 0.483(9) 1 d D . P A 2
H62' H 0.644259 -0.245276 0.735341 0.186 Uiso 0.483(9) 1 calc R U P A 2
C63 C 0.6868(2) -0.2209(2) 0.71622(19) 0.153(3) Uani 1 1 d D U . . .
C64 C 0.69774(19) -0.2424(2) 0.70886(18) 0.137(3) Uani 1 1 d . U . . .
C65 C 0.6883(3) -0.27007(19) 0.7248(2) 0.200(5) Uani 1 1 d . . . . .
H65 H 0.674604 -0.276272 0.739277 0.241 Uiso 1 1 calc R U . . .
C66 C 0.7020(3) -0.2857(2) 0.7161(3) 0.186(5) Uani 1 1 d . . . . .
H66 H 0.697379 -0.303491 0.725040 0.223 Uiso 1 1 calc R U . . .
C67 C 0.7224(3) -0.2759(3) 0.6945(3) 0.186(4) Uani 1 1 d . . . . .
H67 H 0.731271 -0.287002 0.689193 0.223 Uiso 1 1 calc R U . . .
C68 C 0.7294(2) -0.2496(2) 0.6810(2) 0.160(3) Uani 1 1 d . . . . .
H68 H 0.743131 -0.242946 0.666577 0.191 Uiso 1 1 calc R U . . .
C69 C 0.62767(14) -0.01258(15) 0.69796(14) 0.119(2) Uani 1 1 d . . . . .
H69A H 0.624688 -0.025038 0.713999 0.142 Uiso 1 1 calc R U . . .
H69B H 0.633353 0.007393 0.704421 0.142 Uiso 1 1 calc R U . . .
C70 C 0.59870(15) -0.02511(17) 0.68225(16) 0.132(2) Uani 1 1 d . . . . .
H70A H 0.591464 -0.045995 0.677818 0.158 Uiso 1 1 calc R U . . .
H70B H 0.601998 -0.014184 0.665102 0.158 Uiso 1 1 calc R U . . .
C71 C 0.57481(17) -0.02243(19) 0.6999(2) 0.163(3) Uani 1 1 d . . . . .
H71A H 0.570310 -0.034711 0.716376 0.195 Uiso 1 1 calc R U . . .
H71B H 0.582756 -0.001781 0.705693 0.195 Uiso 1 1 calc R U . . .
C72 C 0.5462(2) -0.0327(2) 0.6832(3) 0.240(6) Uani 1 1 d . . . . .
H72A H 0.538608 -0.053159 0.677170 0.288 Uiso 1 1 calc R U . . .
H72B H 0.550767 -0.020155 0.666964 0.288 Uiso 1 1 calc R U . . .
C73 C 0.5217(2) -0.0309(3) 0.7002(3) 0.284(8) Uani 1 1 d . . . . .
H73A H 0.504080 -0.037484 0.689105 0.425 Uiso 1 1 calc R U . . .
H73B H 0.516822 -0.043553 0.716198 0.425 Uiso 1 1 calc R U . . .
H73C H 0.528973 -0.010573 0.705998 0.425 Uiso 1 1 calc R U . . .
C74 C 0.69477(15) 0.01283(16) 0.78355(13) 0.123(2) Uani 1 1 d . . . . .
H74A H 0.676296 -0.005690 0.779766 0.148 Uiso 1 1 calc R U . . .
H74B H 0.691597 0.029351 0.778892 0.148 Uiso 1 1 calc R U . . .
C75 C 0.70190(18) 0.0143(2) 0.81437(17) 0.164(3) Uani 1 1 d . . . . .
H75A H 0.705727 -0.001877 0.818809 0.197 Uiso 1 1 calc R U . . .
H75B H 0.720116 0.033047 0.818139 0.197 Uiso 1 1 calc R U . . .
C76 C 0.67711(18) 0.0119(2) 0.83318(17) 0.158(3) Uani 1 1 d . . . . .
H76A H 0.658551 -0.006259 0.828797 0.189 Uiso 1 1 calc R U . . .
H76B H 0.674133 0.028816 0.829726 0.189 Uiso 1 1 calc R U . . .
C77 C 0.6845(2) 0.0115(3) 0.8643(2) 0.224(5) Uani 1 1 d . . . . .
H77A H 0.688075 -0.005052 0.867302 0.269 Uiso 1 1 calc R U . . .
H77B H 0.703065 0.029841 0.868367 0.269 Uiso 1 1 calc R U . . .
C78 C 0.6633(4) 0.0090(3) 0.8832(2) 0.297(8) Uani 1 1 d . . . . .
H78A H 0.670264 0.008966 0.901525 0.445 Uiso 1 1 calc R U . . .
H78B H 0.659892 0.025592 0.881080 0.445 Uiso 1 1 calc R U . . .
H78C H 0.644848 -0.009426 0.880012 0.445 Uiso 1 1 calc R U . . .
C79 C 0.6572(2) -0.0978(2) 0.79773(19) 0.158(3) Uani 1 1 d D . . . .
C80 C 0.6660(4) -0.0886(4) 0.8246(4) 0.156(6) Uani 0.517(9) 1 d D . P A 1
H80A H 0.680239 -0.067286 0.824239 0.187 Uiso 0.517(9) 1 calc R U P A 1
H80B H 0.676761 -0.098460 0.831078 0.187 Uiso 0.517(9) 1 calc R U P A 1
C81 C 0.6419(8) -0.0940(10) 0.8466(7) 0.351(18) Uiso 0.517(9) 1 d D . P A 1
C82 C 0.6172(14) -0.0859(16) 0.8462(12) 0.56(4) Uiso 0.517(9) 1 d D . P A 1
C83 C 0.6098(11) -0.0867(11) 0.8772(11) 0.41(2) Uiso 0.517(9) 1 d D . P A 1
C80' C 0.6426(8) -0.1302(4) 0.8089(7) 0.314(16) Uiso 0.483(9) 1 d D . P A 2
C81' C 0.6502(18) -0.1314(12) 0.8399(8) 0.62(5) Uiso 0.483(9) 1 d D . P A 2
C82' C 0.6513(18) -0.1225(18) 0.8706(12) 0.56(4) Uiso 0.483(9) 1 d D . P A 2
C83' C 0.6216(15) -0.1257(16) 0.8819(15) 0.52(4) Uiso 0.483(9) 1 d D . P A 2
C84 C 0.58979(17) -0.12333(19) 0.7155(2) 0.164(3) Uani 1 1 d . . . . .
C85 C 0.5746(7) -0.1545(7) 0.7283(7) 0.270(12) Uiso 0.517(9) 1 d D . P A 1
C86 C 0.5509(17) -0.175(2) 0.7505(12) 0.74(7) Uiso 0.517(9) 1 d D . P A 1
C87 C 0.5179(13) -0.1963(15) 0.7810(14) 0.52(3) Uiso 0.517(9) 1 d D . P A 1
C88 C 0.5524(13) -0.1816(13) 0.7856(11) 0.44(3) Uiso 0.517(9) 1 d D . P A 1
C85' C 0.5628(3) -0.1267(3) 0.6953(3) 0.139(6) Uani 0.483(9) 1 d D . P A 2
H85C H 0.570410 -0.110236 0.682265 0.167 Uiso 0.483(9) 1 calc R U P A 2
H85D H 0.554306 -0.145394 0.685143 0.167 Uiso 0.483(9) 1 calc R U P A 2
C86' C 0.5386(5) -0.1262(7) 0.7146(6) 0.280(13) Uiso 0.483(9) 1 d D . P A 2
C87' C 0.5139(8) -0.1248(8) 0.6949(8) 0.330(18) Uiso 0.483(9) 1 d D . P A 2
C88' C 0.5010(8) -0.1593(8) 0.6893(8) 0.36(2) Uiso 0.483(9) 1 d D . P A 2
C89 C 0.7831(3) 0.0425(3) 0.51405(14) 0.208(6) Uani 1 1 d D . . . .
C90 C 0.79802(18) 0.06337(19) 0.5388(2) 0.149(3) Uani 1 1 d . . . . .
H90 H 0.812479 0.083527 0.537248 0.179 Uiso 1 1 calc R U . . .
C91 C 0.78738(18) 0.04858(19) 0.56394(17) 0.124(2) Uani 1 1 d . . . . .
C92 C 0.76534(19) 0.0180(2) 0.56263(16) 0.124(2) Uani 1 1 d . . . . .
H92 H 0.758167 0.007763 0.579208 0.149 Uiso 1 1 calc R U . . .
C93 C 0.7539(2) 0.0025(3) 0.53916(18) 0.142(3) Uani 1 1 d . . . . .
C94 C 0.7628(3) 0.0155(2) 0.5169(4) 0.215(7) Uani 1 1 d . . . . .
H94 H 0.753944 0.004566 0.500948 0.258 Uiso 1 1 calc R U . . .
C95 C 0.79695(19) 0.0630(2) 0.59102(19) 0.139(2) Uani 1 1 d . . . . .
C96 C 0.7311(3) -0.0287(3) 0.5371(3) 0.183(2) Uani 1 1 d . U . . .
C97 C 0.84260(17) 0.12936(18) 0.40975(16) 0.127(2) Uani 1 1 d . . . . .
H97 H 0.850239 0.141257 0.394096 0.152 Uiso 1 1 calc R U . . .
C98 C 0.85382(18) 0.14245(18) 0.43574(19) 0.135(2) Uani 1 1 d . . . . .
C99 C 0.8434(2) 0.1258(2) 0.45918(18) 0.161(3) Uani 1 1 d . . . . .
H99 H 0.851890 0.133878 0.476218 0.193 Uiso 1 1 calc R U . . .
C100 C 0.8213(3) 0.0985(3) 0.4573(2) 0.177(4) Uani 1 1 d D U . . .
C101 C 0.80961(18) 0.08388(17) 0.4318(3) 0.164(4) Uani 1 1 d . . . . .
H101 H 0.794573 0.063852 0.431390 0.197 Uiso 1 1 calc R U . . .
C102 C 0.82123(17) 0.10030(17) 0.40653(19) 0.131(2) Uani 1 1 d . . . . .
C103 C 0.8780(2) 0.1739(2) 0.43844(19) 0.157(3) Uani 1 1 d . . . . .
C104 C 0.8126(2) 0.0887(2) 0.3774(2) 0.143(3) Uani 1 1 d . . . . .
C105 C 0.93542(17) 0.10506(18) 0.69371(17) 0.125(2) Uani 1 1 d . . . . .
C106 C 0.92205(17) 0.07955(18) 0.70864(16) 0.125(2) Uani 1 1 d . . . . .
H106 H 0.933473 0.074046 0.719389 0.150 Uiso 1 1 calc R U . . .
C107 C 0.89089(17) 0.06148(17) 0.70779(17) 0.120(2) Uani 1 1 d . . . . .
C108 C 0.87411(16) 0.06987(18) 0.69153(17) 0.121(2) Uani 1 1 d . . . . .
H108 H 0.853375 0.057657 0.690937 0.145 Uiso 1 1 calc R U . . .
C109 C 0.88743(17) 0.09571(19) 0.67639(17) 0.124(2) Uani 1 1 d . . . . .
C110 C 0.91890(19) 0.11400(17) 0.67711(16) 0.136(2) Uani 1 1 d . . . . .
H110 H 0.928507 0.131578 0.666830 0.163 Uiso 1 1 calc R U . . .
C111 C 0.8764(2) 0.03418(19) 0.7255(2) 0.134(3) Uani 1 1 d . . . . .
C112 C 0.8688(3) 0.1031(3) 0.6575(2) 0.174(2) Uani 1 1 d . U . . .
C113 C 1.07311(17) 0.1761(2) 0.71484(19) 0.147(3) Uani 1 1 d . . . . .
H113 H 1.093571 0.189116 0.717107 0.176 Uiso 1 1 calc R U . . .
C114 C 1.0610(2) 0.1475(2) 0.72400(19) 0.146(3) Uani 1 1 d . . . . .
C115 C 1.03020(19) 0.12766(17) 0.72019(19) 0.155(3) Uani 1 1 d . . . . .
H115 H 1.021615 0.107667 0.725431 0.187 Uiso 1 1 calc R U . . .
C116 C 1.01303(16) 0.13830(19) 0.70860(18) 0.136(2) Uani 1 1 d . . . . .
C117 C 1.02598(18) 0.16760(19) 0.69918(18) 0.141(3) Uani 1 1 d . . . . .
H117 H 1.014258 0.174397 0.690761 0.169 Uiso 1 1 calc R U . . .
C118 C 1.0563(2) 0.18652(18) 0.70241(19) 0.138(3) Uani 1 1 d . . . . .
C119 C 1.0799(2) 0.1359(3) 0.7381(2) 0.169(4) Uani 1 1 d . . . . .
C120 C 1.0723(3) 0.2192(2) 0.6941(2) 0.153(3) Uani 1 1 d . . . . .
N1 N 0.64611(16) -0.0852(2) 0.58774(15) 0.175(2) Uani 1 1 d . U . . .
N2 N 0.65354(12) -0.08950(11) 0.56231(12) 0.1170(16) Uani 1 1 d . . . . .
N3 N 0.65658(16) -0.10006(14) 0.51094(13) 0.143(2) Uani 1 1 d . U . . .
N4 N 0.76885(12) 0.08500(12) 0.66597(11) 0.0990(14) Uani 1 1 d . . . . .
N5 N 0.79225(11) 0.10418(12) 0.65121(9) 0.0916(12) Uani 1 1 d . . . . .
N6 N 0.83602(14) 0.14867(12) 0.62415(12) 0.1134(16) Uani 1 1 d . . . . .
N7 N 0.80894(17) -0.01558(15) 0.78711(16) 0.145(2) Uani 1 1 d D U . . .
N8 N 0.83742(15) -0.01028(14) 0.78680(13) 0.141(2) Uani 1 1 d . . . . .
N10 N 0.68477(16) -0.18138(15) 0.71077(17) 0.144(2) Uani 1 1 d . . . . .
N11 N 0.69895(14) -0.19565(11) 0.70187(12) 0.1285(19) Uani 1 1 d . . . . .
N12 N 0.71676(14) -0.23372(12) 0.68836(14) 0.1310(19) Uani 1 1 d . . . . .
N13 N 0.7949(2) 0.06042(19) 0.4830(2) 0.219(5) Uani 1 1 d D . . . .
N14 N 0.81173(17) 0.08172(16) 0.49008(14) 0.158(3) Uani 1 1 d D . . . .
N15 N 0.96711(15) 0.12609(13) 0.69378(15) 0.146(2) Uani 1 1 d . . . . .
N16 N 0.98186(15) 0.11731(13) 0.70669(17) 0.151(2) Uani 1 1 d . . . . .
O1 O 0.67286(11) -0.01894(11) 0.62812(8) 0.1074(12) Uani 1 1 d . . . . .
O2 O 0.70747(8) 0.02575(9) 0.65038(10) 0.1084(12) Uani 1 1 d . . . . .
O3 O 0.76896(9) 0.05096(9) 0.73032(8) 0.1073(12) Uani 1 1 d . . . . .
O4 O 0.77896(10) 0.02190(12) 0.76151(9) 0.1123(12) Uani 1 1 d . . . . .
O5 O 0.74365(12) -0.08173(15) 0.77460(12) 0.1443(17) Uani 1 1 d . . . . .
O6 O 0.70878(16) -0.12654(12) 0.75226(13) 0.1531(19) Uani 1 1 d . . . . .
O7 O 0.64499(11) -0.15161(11) 0.67489(17) 0.1405(16) Uani 1 1 d . . . . .
O8 O 0.63630(11) -0.12275(11) 0.64148(10) 0.1325(15) Uani 1 1 d . . . . .
O9 O 0.72254(15) -0.04127(14) 0.51429(14) 0.186(2) Uani 1 1 d . U . . .
O10 O 0.72137(13) -0.04176(13) 0.55850(13) 0.1609(19) Uani 1 1 d . U . . .
O11 O 0.78435(13) 0.04914(13) 0.61216(12) 0.1546(18) Uani 1 1 d . U . . .
O12 O 0.81907(12) 0.08955(13) 0.59224(10) 0.1386(15) Uani 1 1 d . U . . .
O13 O 0.88157(14) 0.12653(16) 0.64295(14) 0.182(2) Uani 1 1 d . U . . .
O14 O 0.84154(13) 0.08684(13) 0.65737(11) 0.1533(18) Uani 1 1 d . . . . .
O15 O 0.84874(15) 0.01933(13) 0.72583(13) 0.176(2) Uani 1 1 d . . . . .
O16 O 0.89216(12) 0.02673(11) 0.73843(12) 0.1432(18) Uani 1 1 d . . . . .
O17 O 1.06953(16) 0.11031(18) 0.74511(14) 0.184(2) Uani 1 1 d . U . . .
O18 O 1.10733(14) 0.15552(13) 0.74142(13) 0.169(2) Uani 1 1 d . . . . .
O19 O 1.09765(16) 0.23680(14) 0.69734(18) 0.205(3) Uani 1 1 d . . . . .
O20 O 1.05451(13) 0.22624(12) 0.68136(13) 0.1601(19) Uani 1 1 d . . . . .
O21 O 0.88601(14) 0.19013(15) 0.41779(15) 0.180(2) Uani 1 1 d . U . . .
O22 O 0.88815(13) 0.18379(12) 0.46128(12) 0.1604(19) Uani 1 1 d . . . . .
O23 O 0.82485(13) 0.10493(13) 0.35822(12) 0.1454(19) Uani 1 1 d . U . . .
O24 O 0.79257(14) 0.06092(15) 0.37608(14) 0.186(2) Uani 1 1 d . . . . .
Zn1 Zn 0.73071(2) -0.19049(2) 0.67374(2) 0.1208(3) Uani 1 1 d . . . . .
Zn2 Zn 0.69110(2) -0.08239(2) 0.54156(2) 0.1267(3) Uani 1 1 d . . . . .
Zn3 Zn 0.82667(2) 0.10437(2) 0.62994(2) 0.1133(3) Uani 1 1 d . . . . .
Zn4 Zn 0.86767(2) -0.00935(2) 0.75939(2) 0.1328(4) Uani 1 1 d . . . . .
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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C6 C1 C2 118.0(6) . .
C6 C1 C33 121.8(7) . .
C2 C1 C33 120.1(7) . .
O1 C2 C3 120.5(6) . .
O1 C2 C1 119.1(6) . .
C3 C2 C1 120.2(6) . .
C2 C3 C4 119.4(6) . .
C2 C3 C29 119.6(6) . .
C4 C3 C29 121.0(6) . .
C5 C4 C3 120.5(6) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
C6 C5 C4 118.2(6) . .
C6 C5 C32 120.0(7) . .
C4 C5 C32 121.8(6) . .
C1 C6 C5 123.7(6) . .
C1 C6 O8 116.4(7) . .
C5 C6 O8 119.7(7) . .
C8 C7 C12 117.2(6) . .
C8 C7 C34 122.4(6) . .
C12 C7 C34 120.3(6) . .
C7 C8 C9 122.8(6) . .
C7 C8 O3 117.6(6) . .
C9 C8 O3 119.6(6) . .
C10 C9 C8 117.2(6) . .
C10 C9 C30 122.0(6) . .
C8 C9 C30 120.7(6) . .
C11 C10 C9 123.1(5) . .
C11 C10 H10 118.5 . .
C9 C10 H10 118.5 . .
C10 C11 C12 117.5(6) . .
C10 C11 C29 122.9(6) . .
C12 C11 C29 119.5(6) . .
O2 C12 C11 121.0(6) . .
O2 C12 C7 116.8(5) . .
C11 C12 C7 122.1(6) . .
C14 C13 C18 118.8(7) . .
C14 C13 C35 121.6(8) . .
C18 C13 C35 119.6(7) . .
C13 C14 O5 120.2(8) . .
C13 C14 C15 123.1(7) . .
O5 C14 C15 116.7(8) . .
C16 C15 C14 115.5(7) . .
C16 C15 C31 122.0(8) . .
C14 C15 C31 122.5(8) . .
C17 C16 C15 123.5(7) . .
C17 C16 H16 118.2 . .
C15 C16 H16 118.2 . .
C16 C17 C18 117.3(7) . .
C16 C17 C30 121.5(7) . .
C18 C17 C30 121.0(7) . .
O4 C18 C13 117.3(7) . .
O4 C18 C17 120.8(7) . .
C13 C18 C17 121.7(7) . .
C20 C19 C24 118.6(8) . .
C20 C19 C36 122.2(9) . .
C24 C19 C36 119.2(9) . .
O7 C20 C19 118.0(9) . .
O7 C20 C21 120.0(10) . .
C19 C20 C21 121.9(9) . .
C20 C21 C22 115.8(8) . .
C20 C21 C32 119.9(9) . .
C22 C21 C32 124.2(8) . .
C23 C22 C21 124.4(8) . .
C23 C22 H22 117.8 . .
C21 C22 H22 117.8 . .
C22 C23 C24 116.5(8) . .
C22 C23 C31 120.6(9) . .
C24 C23 C31 122.7(9) . .
C23 C24 O6 119.1(10) . .
C23 C24 C19 122.8(9) . .
O6 C24 C19 118.0(9) . .
O1 C25 O2 111.9(5) . .
O1 C25 H25A 109.2 . .
O2 C25 H25A 109.2 . .
O1 C25 H25B 109.2 . .
O2 C25 H25B 109.2 . .
H25A C25 H25B 107.9 . .
O4 C26 O3 112.2(5) . .
O4 C26 H26A 109.2 . .
O3 C26 H26A 109.2 . .
O4 C26 H26B 109.2 . .
O3 C26 H26B 109.2 . .
H26A C26 H26B 107.9 . .
O5 C27 O6 117.5(8) . .
O5 C27 H27A 107.9 . .
O6 C27 H27A 107.9 . .
O5 C27 H27B 107.9 . .
O6 C27 H27B 107.9 . .
H27A C27 H27B 107.2 . .
O7 C28 O8 113.8(7) . .
O7 C28 H28A 108.8 . .
O8 C28 H28A 108.8 . .
O7 C28 H28B 108.8 . .
O8 C28 H28B 108.8 . .
H28A C28 H28B 107.7 . .
C69 C29 C3 114.9(5) . .
C69 C29 C11 113.4(5) . .
C3 C29 C11 108.6(4) . .
C69 C29 H29 106.4 . .
C3 C29 H29 106.4 . .
C11 C29 H29 106.4 . .
C74 C30 C9 114.7(5) . .
C74 C30 C17 115.9(6) . .
C9 C30 C17 107.4(5) . .
C74 C30 H30 106.0 . .
C9 C30 H30 106.0 . .
C17 C30 H30 106.0 . .
C23 C31 C15 109.0(6) . .
C23 C31 C79 115.3(8) . .
C15 C31 C79 113.1(7) . .
C23 C31 H31 106.3 . .
C15 C31 H31 106.3 . .
C79 C31 H31 106.3 . .
C21 C32 C5 107.2(5) . .
C21 C32 C84 111.5(7) . .
C5 C32 C84 112.9(6) . .
C21 C32 H32 108.4 . .
C5 C32 H32 108.4 . .
C84 C32 H32 108.4 . .
N1 C33 C1 110.6(6) . .
N1 C33 H33A 109.5 . .
C1 C33 H33A 109.5 . .
N1 C33 H33B 109.5 . .
C1 C33 H33B 109.5 . .
H33A C33 H33B 108.1 . .
N4 C34 C7 113.2(5) . .
N4 C34 H34A 108.9 . .
C7 C34 H34A 108.9 . .
N4 C34 H34B 108.9 . .
C7 C34 H34B 108.9 . .
H34A C34 H34B 107.7 . .
N7 C35 C13 111.6(6) . .
N7 C35 H35A 109.3 . .
C13 C35 H35A 109.3 . .
N7 C35 H35B 109.3 . .
C13 C35 H35B 109.3 . .
H35A C35 H35B 108.0 . .
N10 C36 C19 110.7(6) . .
N10 C36 H36A 109.5 . .
C19 C36 H36A 109.5 . .
N10 C36 H36B 109.5 . .
C19 C36 H36B 109.5 . .
H36A C36 H36B 108.1 . .
N1 C37 C38 109.6(8) . .
N1 C37 H37 125.2 . .
C38 C37 H37 125.2 . .
C39 C38 C37 105.2(8) . .
C39 C38 H38 127.4 . .
C37 C38 H38 127.4 . .
C38 C39 N2 109.3(7) . .
C38 C39 C40 136.0(8) . .
N2 C39 C40 114.7(7) . .
N3 C40 C39 117.2(8) . .
N3 C40 C41 126.6(9) . .
C39 C40 C41 116.2(8) . .
C42 C41 C40 110.6(10) . .
C42 C41 H41 124.7 . .
C40 C41 H41 124.7 . .
C43 C42 C41 122.2(13) . .
C43 C42 H42 118.9 . .
C41 C42 H42 118.9 . .
C42 C43 C44 125.2(13) . .
C42 C43 H43 117.4 . .
C44 C43 H43 117.4 . .
C43 C44 N3 115.6(10) . .
C43 C44 H44 122.2 . .
N3 C44 H44 122.2 . .
C46 C45 N4 106.5(6) . .
C46 C45 H45 126.8 . .
N4 C45 H45 126.8 . .
C45 C46 C47 107.0(7) . .
C45 C46 H46 126.5 . .
C47 C46 H46 126.5 . .
N5 C47 C46 107.7(6) . .
N5 C47 C48 116.9(7) . .
C46 C47 C48 135.3(7) . .
N6 C48 C49 121.7(7) . .
N6 C48 C47 116.1(6) . .
C49 C48 C47 122.2(8) . .
C50 C49 C48 117.2(8) . .
C50 C49 H49 121.4 . .
C48 C49 H49 121.4 . .
C51 C50 C49 119.6(9) . .
C51 C50 H50 120.2 . .
C49 C50 H50 120.2 . .
C50 C51 C52 122.6(9) . .
C50 C51 H51 118.7 . .
C52 C51 H51 118.7 . .
N6 C52 C51 118.7(8) . .
N6 C52 H52 120.6 . .
C51 C52 H52 120.6 . .
C54 C53 N7 112(2) . .
C54 C53 H53 123.8 . .
N7 C53 H53 123.8 . .
C53 C54 C55 100(2) . .
C53 C54 H54 130.0 . .
C55 C54 H54 130.0 . .
N7 C53' C54' 98.4(14) . .
N7 C53' H53' 130.8 . .
C54' C53' H53' 130.8 . .
C55 C54' C53' 110.6(15) . .
C55 C54' H54' 124.7 . .
C53' C54' H54' 124.7 . .
N8 C55 C54' 105.9(13) . .
N8 C55 C54 115.0(16) . .
N8 C55 C56 115.6(11) . .
C54' C55 C56 130.8(15) . .
C54 C55 C56 128.5(16) . .
C56 N9 C60 120.0 . .
C56 N9 Zn4 115.0(5) . .
C60 N9 Zn4 124.5(5) . .
C57 C56 N9 120.0 . .
C57 C56 C55 125.7(9) . .
N9 C56 C55 114.2(9) . .
C58 C57 C56 120.0 . .
C58 C57 H57 120.0 . .
C56 C57 H57 120.0 . .
C57 C58 C59 120.0 . .
C57 C58 H58 120.0 . .
C59 C58 H58 120.0 . .
C58 C59 C60 120.0 . .
C58 C59 H59 120.0 . .
C60 C59 H59 120.0 . .
C59 C60 N9 120.0 . .
C59 C60 H60 120.0 . .
N9 C60 H60 120.0 . .
N10 C61 C62 103.1(18) . .
N10 C61 H61 128.5 . .
C62 C61 H61 128.5 . .
C63 C62 C61 101.6(19) . .
C63 C62 H62 129.2 . .
C61 C62 H62 129.2 . .
N10 C61' C62' 108.1(16) . .
N10 C61' H61' 125.9 . .
C62' C61' H61' 125.9 . .
C61' C62' C63 101.8(14) . .
C61' C62' H62' 129.1 . .
C63 C62' H62' 129.1 . .
N11 C63 C62' 111.9(10) . .
N11 C63 C62 115.5(13) . .
N11 C63 C64 115.4(8) . .
C62' C63 C64 128.6(11) . .
C62 C63 C64 127.9(13) . .
N12 C64 C65 124.0(9) . .
N12 C64 C63 114.6(8) . .
C65 C64 C63 121.3(9) . .
C66 C65 C64 112.7(11) . .
C66 C65 H65 123.6 . .
C64 C65 H65 123.6 . .
C65 C66 C67 122.4(11) . .
C65 C66 H66 118.8 . .
C67 C66 H66 118.8 . .
C68 C67 C66 119.6(11) . .
C68 C67 H67 120.2 . .
C66 C67 H67 120.2 . .
N12 C68 C67 120.7(10) . .
N12 C68 H68 119.7 . .
C67 C68 H68 119.7 . .
C70 C69 C29 112.5(6) . .
C70 C69 H69A 109.1 . .
C29 C69 H69A 109.1 . .
C70 C69 H69B 109.1 . .
C29 C69 H69B 109.1 . .
H69A C69 H69B 107.8 . .
C69 C70 C71 109.9(6) . .
C69 C70 H70A 109.7 . .
C71 C70 H70A 109.7 . .
C69 C70 H70B 109.7 . .
C71 C70 H70B 109.7 . .
H70A C70 H70B 108.2 . .
C72 C71 C70 110.2(8) . .
C72 C71 H71A 109.6 . .
C70 C71 H71A 109.6 . .
C72 C71 H71B 109.6 . .
C70 C71 H71B 109.6 . .
H71A C71 H71B 108.1 . .
C71 C72 C73 111.8(11) . .
C71 C72 H72A 109.2 . .
C73 C72 H72A 109.2 . .
C71 C72 H72B 109.2 . .
C73 C72 H72B 109.2 . .
H72A C72 H72B 107.9 . .
C72 C73 H73A 109.5 . .
C72 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C72 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C30 C74 C75 112.9(6) . .
C30 C74 H74A 109.0 . .
C75 C74 H74A 109.0 . .
C30 C74 H74B 109.0 . .
C75 C74 H74B 109.0 . .
H74A C74 H74B 107.8 . .
C76 C75 C74 114.1(7) . .
C76 C75 H75A 108.7 . .
C74 C75 H75A 108.7 . .
C76 C75 H75B 108.7 . .
C74 C75 H75B 108.7 . .
H75A C75 H75B 107.6 . .
C75 C76 C77 112.4(8) . .
C75 C76 H76A 109.1 . .
C77 C76 H76A 109.1 . .
C75 C76 H76B 109.1 . .
C77 C76 H76B 109.1 . .
H76A C76 H76B 107.9 . .
C78 C77 C76 117.1(11) . .
C78 C77 H77A 108.0 . .
C76 C77 H77A 108.0 . .
C78 C77 H77B 108.0 . .
C76 C77 H77B 108.0 . .
H77A C77 H77B 107.3 . .
C77 C78 H78A 109.5 . .
C77 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C77 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C80 C79 C31 114.0(10) . .
C31 C79 C80' 101.6(16) . .
C79 C80 C81 119(2) . .
C79 C80 H80A 107.5 . .
C81 C80 H80A 107.5 . .
C79 C80 H80B 107.5 . .
C81 C80 H80B 107.5 . .
H80A C80 H80B 107.0 . .
C82 C81 C80 130(4) . .
C81 C82 C83 102(4) . .
C79 C80' C81' 112.7(15) . .
C82' C81' C80' 152(7) . .
C81' C82' C83' 115(7) . .
C85 C84 C32 104.7(13) . .
C32 C84 C85' 105.4(8) . .
C84 C85 C86 143(5) . .
C85 C86 C88 135(6) . .
C87 C88 C86 79(3) . .
C86' C85' C84 106.3(15) . .
C86' C85' H85C 110.5 . .
C84 C85' H85C 110.5 . .
C86' C85' H85D 110.5 . .
C84 C85' H85D 110.5 . .
H85C C85' H85D 108.7 . .
C85' C86' C87' 107(2) . .
C88' C87' C86' 87.2(13) . .
C94 C89 C90 122.3(11) . .
C94 C89 N13 124.4(14) . .
C90 C89 N13 113.1(8) . .
C91 C90 C89 112.2(7) . .
C91 C90 H90 123.9 . .
C89 C90 H90 123.9 . .
C90 C91 C92 116.6(8) . .
C90 C91 C95 124.3(8) . .
C92 C91 C95 119.1(8) . .
C93 C92 C91 124.7(8) . .
C93 C92 H92 117.6 . .
C91 C92 H92 117.6 . .
C94 C93 C92 119.1(13) . .
C94 C93 C96 114.8(12) . .
C92 C93 C96 126.1(9) . .
C93 C94 C89 124.9(18) . .
C93 C94 H94 117.6 . .
C89 C94 H94 117.6 . .
O11 C95 O12 121.0(8) . .
O11 C95 C91 120.2(8) . .
O12 C95 C91 118.8(8) . .
O10 C96 O9 122.5(13) . .
O10 C96 C93 116.4(10) . .
O9 C96 C93 121.1(13) . .
C102 C97 C98 123.0(7) . .
C102 C97 H97 118.5 . .
C98 C97 H97 118.5 . .
C99 C98 C97 120.4(7) . .
C99 C98 C103 117.9(9) . .
C97 C98 C103 121.6(8) . .
C100 C99 C98 118.6(9) . .
C100 C99 H99 120.7 . .
C98 C99 H99 120.7 . .
C99 C100 C101 123.3(10) . .
C99 C100 N14 110.2(10) . .
C101 C100 N14 126.0(10) . .
C100 C101 C102 119.3(8) . .
C100 C101 H101 120.3 . .
C102 C101 H101 120.3 . .
C97 C102 C101 114.9(8) . .
C97 C102 C104 117.5(8) . .
C101 C102 C104 127.5(8) . .
O22 C103 O21 121.7(9) . .
O22 C103 C98 119.2(9) . .
O21 C103 C98 118.9(8) . .
O23 C104 O24 126.2(9) . .
O23 C104 C102 120.0(8) . .
O24 C104 C102 113.7(9) . .
O23 C104 Zn1 48.4(5) . 11_666
O24 C104 Zn1 77.9(5) . 11_666
C102 C104 Zn1 167.3(7) . 11_666
C106 C105 C110 121.9(7) . .
C106 C105 N15 124.5(7) . .
C110 C105 N15 113.5(7) . .
C105 C106 C107 119.4(7) . .
C105 C106 H106 120.3 . .
C107 C106 H106 120.3 . .
C108 C107 C106 119.7(7) . .
C108 C107 C111 121.6(8) . .
C106 C107 C111 118.6(8) . .
C109 C108 C107 121.4(7) . .
C109 C108 H108 119.3 . .
C107 C108 H108 119.3 . .
C108 C109 C110 119.1(7) . .
C108 C109 C112 119.9(8) . .
C110 C109 C112 120.7(9) . .
C105 C110 C109 118.5(7) . .
C105 C110 H110 120.8 . .
C109 C110 H110 120.8 . .
O16 C111 O15 122.5(9) . .
O16 C111 C107 119.4(8) . .
O15 C111 C107 118.1(9) . .
O14 C112 O13 121.5(10) . .
O14 C112 C109 119.3(10) . .
O13 C112 C109 119.2(11) . .
C114 C113 C118 122.2(8) . .
C114 C113 H113 118.9 . .
C118 C113 H113 118.9 . .
C113 C114 C115 119.2(7) . .
C113 C114 C119 122.2(9) . .
C115 C114 C119 118.7(8) . .
C116 C115 C114 118.8(7) . .
C116 C115 H115 120.6 . .
C114 C115 H115 120.6 . .
C115 C116 C117 120.9(7) . .
C115 C116 N16 115.6(7) . .
C117 C116 N16 123.5(7) . .
C118 C117 C116 119.4(7) . .
C118 C117 H117 120.3 . .
C116 C117 H117 120.3 . .
C113 C118 C117 119.4(7) . .
C113 C118 C120 117.0(9) . .
C117 C118 C120 123.5(9) . .
O17 C119 O18 122.9(9) . .
O17 C119 C114 122.4(9) . .
O18 C119 C114 114.6(9) . .
O17 C119 Zn4 74.2(6) . 3_765
O18 C119 Zn4 48.7(4) . 3_765
C114 C119 Zn4 163.4(8) . 3_765
O19 C120 O20 121.1(10) . .
O19 C120 C118 127.2(10) . .
O20 C120 C118 111.7(10) . .
N2 N1 C37 108.5(7) . .
N2 N1 C33 118.4(6) . .
C37 N1 C33 133.0(7) . .
N1 N2 C39 107.2(6) . .
N1 N2 Zn2 138.2(5) . .
C39 N2 Zn2 114.6(5) . .
C40 N3 C44 119.7(8) . .
C40 N3 Zn2 117.2(6) . .
C44 N3 Zn2 122.8(7) . .
N5 N4 C45 111.0(5) . .
N5 N4 C34 120.2(5) . .
C45 N4 C34 128.7(5) . .
N4 N5 C47 107.8(5) . .
N4 N5 Zn3 137.7(4) . .
C47 N5 Zn3 114.4(4) . .
C48 N6 C52 120.2(7) . .
C48 N6 Zn3 113.8(5) . .
C52 N6 Zn3 126.0(6) . .
N8 N7 C53' 114.9(13) . .
N8 N7 C53 106.7(12) . .
N8 N7 C35 119.3(7) . .
C53' N7 C35 122.2(11) . .
C53 N7 C35 132.3(13) . .
N7 N8 C55 104.4(8) . .
N7 N8 Zn4 139.0(5) . .
C55 N8 Zn4 116.5(7) . .
N11 N10 C61' 110.8(11) . .
N11 N10 C61 110.6(11) . .
N11 N10 C36 117.6(6) . .
C61' N10 C36 131.0(11) . .
C61 N10 C36 126.2(11) . .
C63 N11 N10 104.5(7) . .
C63 N11 Zn1 115.7(6) . .
N10 N11 Zn1 139.8(5) . .
C64 N12 C68 120.5(7) . .
C64 N12 Zn1 115.0(6) . .
C68 N12 Zn1 123.6(6) . .
N14 N13 C89 99.1(9) . .
N13 N14 C100 95.6(9) . .
N16 N15 C105 113.6(6) . .
N15 N16 C116 115.1(6) . .
C2 O1 C25 116.2(5) . .
C12 O2 C25 116.8(5) . .
C8 O3 C26 115.2(4) . .
C18 O4 C26 116.5(5) . .
C27 O5 C14 117.5(6) . .
C24 O6 C27 116.9(6) . .
C20 O7 C28 115.9(6) . .
C6 O8 C28 115.6(5) . .
C96 O9 Zn2 82.6(8) . .
C96 O10 Zn2 96.7(7) . .
C95 O12 Zn3 111.3(5) . .
C112 O14 Zn3 105.5(7) . .
C111 O16 Zn4 110.7(6) . .
C119 O18 Zn4 101.9(6) . 3_765
C120 O20 Zn1 105.4(6) . 3_765
C103 O22 Zn2 109.5(6) . 11_666
C104 O23 Zn1 104.2(6) . 11_666
O23 Zn1 O20 115.7(2) 12_546 2_645
O23 Zn1 N11 102.2(2) 12_546 .
O20 Zn1 N11 125.0(3) 2_645 .
O23 Zn1 N12 133.4(2) 12_546 .
O20 Zn1 N12 99.4(3) 2_645 .
N11 Zn1 N12 79.0(3) . .
O23 Zn1 C104 27.4(2) 12_546 12_546
O20 Zn1 C104 108.3(3) 2_645 12_546
N11 Zn1 C104 122.5(3) . 12_546
N12 Zn1 C104 114.5(3) . 12_546
O22 Zn2 N2 124.2(2) 12_546 .
O22 Zn2 O10 115.9(2) 12_546 .
N2 Zn2 O10 98.9(2) . .
O22 Zn2 N3 99.2(2) 12_546 .
N2 Zn2 N3 75.8(2) . .
O10 Zn2 N3 139.2(2) . .
O22 Zn2 O9 108.2(2) 12_546 .
N2 Zn2 O9 127.4(2) . .
O10 Zn2 O9 58.1(2) . .
N3 Zn2 O9 92.6(2) . .
O12 Zn3 O14 120.3(2) . .
O12 Zn3 N5 117.9(2) . .
O14 Zn3 N5 101.1(2) . .
O12 Zn3 N6 101.1(2) . .
O14 Zn3 N6 131.2(2) . .
N5 Zn3 N6 78.5(2) . .
O16 Zn4 O18 121.5(3) . 2_645
O16 Zn4 N8 119.4(2) . .
O18 Zn4 N8 101.5(3) 2_645 .
O16 Zn4 N9 103.3(3) . .
O18 Zn4 N9 126.3(3) 2_645 .
N8 Zn4 N9 77.5(3) . .
O16 Zn4 C119 113.6(3) . 2_645
O18 Zn4 C119 29.4(3) 2_645 2_645
N8 Zn4 C119 123.6(3) . 2_645
N9 Zn4 C119 108.3(3) . 2_645
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.339(9) .
C1 C2 1.437(9) .
C1 C33 1.512(8) .
C2 O1 1.358(7) .
C2 C3 1.384(8) .
C3 C4 1.402(8) .
C3 C29 1.531(8) .
C4 C5 1.393(8) .
C4 H4 0.9300 .
C5 C6 1.390(9) .
C5 C32 1.536(9) .
C6 O8 1.405(7) .
C7 C8 1.379(8) .
C7 C12 1.396(8) .
C7 C34 1.486(7) .
C8 C9 1.392(8) .
C8 O3 1.405(7) .
C9 C10 1.380(8) .
C9 C30 1.514(8) .
C10 C11 1.376(8) .
C10 H10 0.9300 .
C11 C12 1.394(8) .
C11 C29 1.535(8) .
C12 O2 1.391(7) .
C13 C14 1.324(9) .
C13 C18 1.401(9) .
C13 C35 1.484(9) .
C14 O5 1.401(8) .
C14 C15 1.437(10) .
C15 C16 1.401(9) .
C15 C31 1.520(10) .
C16 C17 1.366(9) .
C16 H16 0.9300 .
C17 C18 1.406(9) .
C17 C30 1.517(9) .
C18 O4 1.388(8) .
C19 C20 1.361(10) .
C19 C24 1.402(11) .
C19 C36 1.511(10) .
C20 O7 1.357(9) .
C20 C21 1.401(10) .
C21 C22 1.410(10) .
C21 C32 1.512(10) .
C22 C23 1.364(10) .
C22 H22 0.9300 .
C23 C24 1.370(10) .
C23 C31 1.508(10) .
C24 O6 1.388(9) .
C25 O1 1.402(8) .
C25 O2 1.437(7) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 O4 1.393(7) .
C26 O3 1.448(7) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 O5 1.374(10) .
C27 O6 1.389(10) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 O7 1.422(9) .
C28 O8 1.426(9) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C69 1.530(8) .
C29 H29 0.9800 .
C30 C74 1.504(8) .
C30 H30 0.9800 .
C31 C79 1.522(10) .
C31 H31 0.9800 .
C32 C84 1.578(10) .
C32 H32 0.9800 .
C33 N1 1.409(8) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 N4 1.433(7) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 N7 1.450(8) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 N10 1.466(8) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 N1 1.346(9) .
C37 C38 1.376(10) .
C37 H37 0.9300 .
C38 C39 1.364(10) .
C38 H38 0.9300 .
C39 N2 1.376(8) .
C39 C40 1.442(10) .
C40 N3 1.189(8) .
C40 C41 1.484(11) .
C41 C42 1.422(13) .
C41 H41 0.9300 .
C42 C43 1.224(13) .
C42 H42 0.9300 .
C43 C44 1.384(13) .
C43 H43 0.9300 .
C44 N3 1.425(11) .
C44 H44 0.9300 .
C45 C46 1.356(8) .
C45 N4 1.359(8) .
C45 H45 0.9300 .
C46 C47 1.405(9) .
C46 H46 0.9300 .
C47 N5 1.341(7) .
C47 C48 1.435(9) .
C48 N6 1.321(8) .
C48 C49 1.422(9) .
C49 C50 1.370(9) .
C49 H49 0.9300 .
C50 C51 1.332(10) .
C50 H50 0.9300 .
C51 C52 1.374(10) .
C51 H51 0.9300 .
C52 N6 1.353(8) .
C52 H52 0.9300 .
C53 C54 1.37(3) .
C53 N7 1.44(2) .
C53 H53 0.9300 .
C54 C55 1.40(3) .
C54 H54 0.9300 .
C53' N7 1.416(9) .
C53' C54' 1.46(3) .
C53' H53' 0.9300 .
C54' C55 1.399(10) .
C54' H54' 0.9300 .
C55 N8 1.389(12) .
C55 C56 1.407(13) .
N9 C56 1.3900 .
N9 C60 1.3900 .
N9 Zn4 2.088(5) .
C56 C57 1.3900 .
C57 C58 1.3900 .
C57 H57 0.9300 .
C58 C59 1.3900 .
C58 H58 0.9300 .
C59 C60 1.3900 .
C59 H59 0.9300 .
C60 H60 0.9300 .
C61 N10 1.45(3) .
C61 C62 1.48(3) .
C61 H61 0.9300 .
C62 C63 1.411(9) .
C62 H62 0.9300 .
C61' N10 1.35(2) .
C61' C62' 1.38(2) .
C61' H61' 0.9300 .
C62' C63 1.403(9) .
C62' H62' 0.9300 .
C63 N11 1.324(9) .
C63 C64 1.517(11) .
C64 N12 1.307(9) .
C64 C65 1.473(11) .
C65 C66 1.373(14) .
C65 H65 0.9300 .
C66 C67 1.387(14) .
C66 H66 0.9300 .
C67 C68 1.382(13) .
C67 H67 0.9300 .
C68 N12 1.322(9) .
C68 H68 0.9300 .
C69 C70 1.503(8) .
C69 H69A 0.9700 .
C69 H69B 0.9700 .
C70 C71 1.561(10) .
C70 H70A 0.9700 .
C70 H70B 0.9700 .
C71 C72 1.527(13) .
C71 H71A 0.9700 .
C71 H71B 0.9700 .
C72 C73 1.547(13) .
C72 H72A 0.9700 .
C72 H72B 0.9700 .
C73 H73A 0.9600 .
C73 H73B 0.9600 .
C73 H73C 0.9600 .
C74 C75 1.531(10) .
C74 H74A 0.9700 .
C74 H74B 0.9700 .
C75 C76 1.523(9) .
C75 H75A 0.9700 .
C75 H75B 0.9700 .
C76 C77 1.561(12) .
C76 H76A 0.9700 .
C76 H76B 0.9700 .
C77 C78 1.378(13) .
C77 H77A 0.9700 .
C77 H77B 0.9700 .
C78 H78A 0.9600 .
C78 H78B 0.9600 .
C78 H78C 0.9600 .
C79 C80 1.384(17) .
C79 C80' 1.544(10) .
C80 C81 1.552(19) .
C80 H80A 0.9700 .
C80 H80B 0.9700 .
C81 C82 1.52(2) .
C82 C83 1.55(2) .
C80' C81' 1.558(10) .
C81' C82' 1.551(10) .
C82' C83' 1.553(10) .
C84 C85 1.52(3) .
C84 C85' 1.636(16) .
C85 C86 1.57(2) .
C86 C88 1.749(10) .
C87 C88 1.56(2) .
C85' C86' 1.570(17) .
C85' H85C 0.9700 .
C85' H85D 0.9700 .
C86' C87' 1.621(18) .
C87' C88' 1.577(19) .
C89 C94 1.262(14) .
C89 C90 1.536(13) .
C89 N13 1.711(12) .
C90 C91 1.395(10) .
C90 H90 0.9300 .
C91 C92 1.409(9) .
C91 C95 1.467(10) .
C92 C93 1.344(12) .
C92 H92 0.9300 .
C93 C94 1.232(17) .
C93 C96 1.446(14) .
C94 H94 0.9300 .
C95 O11 1.233(8) .
C95 O12 1.269(8) .
C96 O10 1.199(13) .
C96 O9 1.246(11) .
C97 C102 1.352(9) .
C97 C98 1.409(10) .
C97 H97 0.9300 .
C98 C99 1.361(10) .
C98 C103 1.476(11) .
C99 C100 1.297(12) .
C99 H99 0.9300 .
C100 C101 1.413(12) .
C100 N14 1.759(12) .
C101 C102 1.438(11) .
C101 H101 0.9300 .
C102 C104 1.511(11) .
C103 O22 1.221(8) .
C103 O21 1.234(9) .
C104 O23 1.198(10) .
C104 O24 1.279(9) .
C104 Zn1 2.519(10) 11_666
C105 C106 1.348(9) .
C105 C110 1.405(9) .
C105 N15 1.439(9) .
C106 C107 1.396(9) .
C106 H106 0.9300 .
C107 C108 1.389(9) .
C107 C111 1.490(11) .
C108 C109 1.366(9) .
C108 H108 0.9300 .
C109 C110 1.410(9) .
C109 C112 1.507(12) .
C110 H110 0.9300 .
C111 O16 1.229(9) .
C111 O15 1.235(8) .
C112 O14 1.223(11) .
C112 O13 1.262(11) .
C113 C114 1.356(10) .
C113 C118 1.364(10) .
C113 H113 0.9300 .
C114 C115 1.404(10) .
C114 C119 1.534(12) .
C115 C116 1.372(9) .
C115 H115 0.9300 .
C116 C117 1.387(9) .
C116 N16 1.421(8) .
C117 C118 1.375(10) .
C117 H117 0.9300 .
C118 C120 1.511(11) .
C119 O17 1.198(10) .
C119 O18 1.272(9) .
C119 Zn4 2.537(9) 3_765
C120 O19 1.169(10) .
C120 O20 1.299(10) .
N1 N2 1.342(7) .
N2 Zn2 2.044(6) .
N3 Zn2 2.139(7) .
N4 N5 1.323(6) .
N5 Zn3 2.046(5) .
N6 Zn3 2.101(5) .
N7 N8 1.352(8) .
N8 Zn4 2.029(6) .
N10 N11 1.340(8) .
N11 Zn1 2.042(7) .
N12 Zn1 2.091(6) .
N13 N14 1.059(7) .
N15 N16 1.231(7) .
O9 Zn2 2.329(7) .
O10 Zn2 2.054(6) .
O12 Zn3 1.943(5) .
O14 Zn3 1.965(5) .
O16 Zn4 1.932(5) .
O18 Zn4 1.949(5) 3_765
O20 Zn1 1.960(5) 3_765
O22 Zn2 1.955(5) 11_666
O23 Zn1 1.942(6) 11_666
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_4
C6 C1 C2 O1 -177.3(6) .
C33 C1 C2 O1 4.8(9) .
C6 C1 C2 C3 -1.1(9) .
C33 C1 C2 C3 -179.0(6) .
O1 C2 C3 C4 177.2(5) .
C1 C2 C3 C4 1.1(9) .
O1 C2 C3 C29 -5.6(8) .
C1 C2 C3 C29 178.3(5) .
C2 C3 C4 C5 -1.0(9) .
C29 C3 C4 C5 -178.2(5) .
C3 C4 C5 C6 1.0(9) .
C3 C4 C5 C32 178.0(6) .
C2 C1 C6 C5 1.2(10) .
C33 C1 C6 C5 179.0(6) .
C2 C1 C6 O8 175.8(5) .
C33 C1 C6 O8 -6.4(9) .
C4 C5 C6 C1 -1.1(10) .
C32 C5 C6 C1 -178.2(6) .
C4 C5 C6 O8 -175.6(6) .
C32 C5 C6 O8 7.3(9) .
C12 C7 C8 C9 -1.5(8) .
C34 C7 C8 C9 -179.8(5) .
C12 C7 C8 O3 -178.7(5) .
C34 C7 C8 O3 3.0(8) .
C7 C8 C9 C10 -0.3(8) .
O3 C8 C9 C10 176.9(5) .
C7 C8 C9 C30 177.6(5) .
O3 C8 C9 C30 -5.2(8) .
C8 C9 C10 C11 0.1(8) .
C30 C9 C10 C11 -177.8(5) .
C9 C10 C11 C12 1.9(8) .
C9 C10 C11 C29 177.3(5) .
C10 C11 C12 O2 -179.4(5) .
C29 C11 C12 O2 4.9(8) .
C10 C11 C12 C7 -3.8(8) .
C29 C11 C12 C7 -179.4(5) .
C8 C7 C12 O2 179.4(5) .
C34 C7 C12 O2 -2.2(8) .
C8 C7 C12 C11 3.6(8) .
C34 C7 C12 C11 -178.1(5) .
C18 C13 C14 O5 -177.2(6) .
C35 C13 C14 O5 3.1(10) .
C18 C13 C14 C15 2.6(10) .
C35 C13 C14 C15 -177.1(6) .
C13 C14 C15 C16 -1.7(10) .
O5 C14 C15 C16 178.1(6) .
C13 C14 C15 C31 176.2(7) .
O5 C14 C15 C31 -4.0(10) .
C14 C15 C16 C17 -1.4(10) .
C31 C15 C16 C17 -179.3(6) .
C15 C16 C17 C18 3.4(9) .
C15 C16 C17 C30 177.8(6) .
C14 C13 C18 O4 174.7(6) .
C35 C13 C18 O4 -5.6(9) .
C14 C13 C18 C17 -0.5(10) .
C35 C13 C18 C17 179.2(6) .
C16 C17 C18 O4 -177.4(5) .
C30 C17 C18 O4 8.1(9) .
C16 C17 C18 C13 -2.4(9) .
C30 C17 C18 C13 -176.8(6) .
C24 C19 C20 O7 -177.5(6) .
C36 C19 C20 O7 4.3(10) .
C24 C19 C20 C21 0.4(11) .
C36 C19 C20 C21 -177.8(6) .
O7 C20 C21 C22 177.8(6) .
C19 C20 C21 C22 0.0(10) .
O7 C20 C21 C32 -5.8(10) .
C19 C20 C21 C32 176.3(7) .
C20 C21 C22 C23 -1.7(10) .
C32 C21 C22 C23 -177.9(7) .
C21 C22 C23 C24 2.9(10) .
C21 C22 C23 C31 178.1(6) .
C22 C23 C24 O6 -178.6(6) .
C31 C23 C24 O6 6.3(10) .
C22 C23 C24 C19 -2.5(10) .
C31 C23 C24 C19 -177.6(7) .
C20 C19 C24 C23 0.9(11) .
C36 C19 C24 C23 179.2(6) .
C20 C19 C24 O6 177.1(6) .
C36 C19 C24 O6 -4.7(10) .
C2 C3 C29 C69 147.1(6) .
C4 C3 C29 C69 -35.7(8) .
C2 C3 C29 C11 -84.7(7) .
C4 C3 C29 C11 92.5(6) .
C10 C11 C29 C69 37.7(8) .
C12 C11 C29 C69 -146.9(5) .
C10 C11 C29 C3 -91.3(7) .
C12 C11 C29 C3 84.1(6) .
C10 C9 C30 C74 -37.4(8) .
C8 C9 C30 C74 144.8(6) .
C10 C9 C30 C17 93.0(7) .
C8 C9 C30 C17 -84.8(7) .
C16 C17 C30 C74 37.5(8) .
C18 C17 C30 C74 -148.3(6) .
C16 C17 C30 C9 -92.2(7) .
C18 C17 C30 C9 82.0(7) .
C22 C23 C31 C15 -92.6(8) .
C24 C23 C31 C15 82.3(9) .
C22 C23 C31 C79 35.8(10) .
C24 C23 C31 C79 -149.2(7) .
C16 C15 C31 C23 94.6(8) .
C14 C15 C31 C23 -83.1(9) .
C16 C15 C31 C79 -35.0(10) .
C14 C15 C31 C79 147.3(7) .
C20 C21 C32 C5 -85.9(7) .
C22 C21 C32 C5 90.1(8) .
C20 C21 C32 C84 150.1(6) .
C22 C21 C32 C84 -33.9(9) .
C6 C5 C32 C21 84.3(8) .
C4 C5 C32 C21 -92.6(8) .
C6 C5 C32 C84 -152.5(7) .
C4 C5 C32 C84 30.5(9) .
C6 C1 C33 N1 81.3(8) .
C2 C1 C33 N1 -100.9(8) .
C8 C7 C34 N4 -101.2(6) .
C12 C7 C34 N4 80.6(7) .
C14 C13 C35 N7 -93.7(8) .
C18 C13 C35 N7 86.7(8) .
C20 C19 C36 N10 -101.8(8) .
C24 C19 C36 N10 80.0(9) .
N1 C37 C38 C39 -3.2(12) .
C37 C38 C39 N2 3.3(11) .
C37 C38 C39 C40 -178.2(9) .
C38 C39 C40 N3 177.6(10) .
N2 C39 C40 N3 -4.0(11) .
C38 C39 C40 C41 -2.6(15) .
N2 C39 C40 C41 175.8(7) .
N3 C40 C41 C42 -1.8(14) .
C39 C40 C41 C42 178.4(8) .
C40 C41 C42 C43 2.4(16) .
C41 C42 C43 C44 -3(2) .
C42 C43 C44 N3 2.3(18) .
N4 C45 C46 C47 -2.3(7) .
C45 C46 C47 N5 2.5(7) .
C45 C46 C47 C48 -177.5(7) .
N5 C47 C48 N6 0.7(8) .
C46 C47 C48 N6 -179.3(7) .
N5 C47 C48 C49 -179.5(6) .
C46 C47 C48 C49 0.5(11) .
N6 C48 C49 C50 -1.1(10) .
C47 C48 C49 C50 179.2(6) .
C48 C49 C50 C51 -0.7(11) .
C49 C50 C51 C52 1.4(13) .
C50 C51 C52 N6 -0.3(13) .
N7 C53 C54 C55 -2(2) .
N7 C53' C54' C55 5(3) .
C53' C54' C55 N8 -18(3) .
C53' C54' C55 C56 -165.2(18) .
C53 C54 C55 N8 10(2) .
C53 C54 C55 C56 177.8(14) .
C60 N9 C56 C57 0.0 .
Zn4 N9 C56 C57 -172.2(5) .
C60 N9 C56 C55 -178.9(9) .
Zn4 N9 C56 C55 9.0(8) .
N8 C55 C56 C57 179.8(6) .
C54' C55 C56 C57 -36(3) .
C54 C55 C56 C57 12(2) .
N8 C55 C56 N9 -1.4(12) .
C54' C55 C56 N9 143(3) .
C54 C55 C56 N9 -169.5(15) .
N9 C56 C57 C58 0.0 .
C55 C56 C57 C58 178.7(10) .
C56 C57 C58 C59 0.0 .
C57 C58 C59 C60 0.0 .
C58 C59 C60 N9 0.0 .
C56 N9 C60 C59 0.0 .
Zn4 N9 C60 C59 171.4(6) .
N10 C61 C62 C63 11(2) .
N10 C61' C62' C63 9(2) .
C61' C62' C63 N11 -17(2) .
C61' C62' C63 C64 -172.6(11) .
C61 C62 C63 N11 2(2) .
C61 C62 C63 C64 168.7(13) .
N11 C63 C64 N12 -3.1(11) .
C62' C63 C64 N12 152.0(17) .
C62 C63 C64 N12 -170.1(14) .
N11 C63 C64 C65 174.2(8) .
C62' C63 C64 C65 -31(2) .
C62 C63 C64 C65 7.2(18) .
N12 C64 C65 C66 0.8(13) .
C63 C64 C65 C66 -176.3(8) .
C64 C65 C66 C67 0.0(16) .
C65 C66 C67 C68 -0.2(18) .
C66 C67 C68 N12 -0.3(15) .
C3 C29 C69 C70 -62.6(7) .
C11 C29 C69 C70 171.7(5) .
C29 C69 C70 C71 -173.0(6) .
C69 C70 C71 C72 175.2(7) .
C70 C71 C72 C73 179.0(8) .
C9 C30 C74 C75 -170.9(6) .
C17 C30 C74 C75 63.0(8) .
C30 C74 C75 C76 -178.3(6) .
C74 C75 C76 C77 176.5(8) .
C75 C76 C77 C78 -179.0(11) .
C23 C31 C79 C80 168.5(10) .
C15 C31 C79 C80 -65.1(12) .
C23 C31 C79 C80' 77.4(15) .
C15 C31 C79 C80' -156.2(14) .
C31 C79 C80 C81 -170(2) .
C79 C80 C81 C82 -52(6) .
C80 C81 C82 C83 -160(4) .
C31 C79 C80' C81' 107(5) .
C79 C80' C81' C82' 55(16) .
C80' C81' C82' C83' 49(17) .
C21 C32 C84 C85 -67.0(14) .
C5 C32 C84 C85 172.3(13) .
C21 C32 C84 C85' -171.7(8) .
C5 C32 C84 C85' 67.6(9) .
C32 C84 C85 C86 174(6) .
C84 C85 C86 C88 -90(12) .
C85 C86 C88 C87 168(11) .
C32 C84 C85' C86' -178.1(14) .
C84 C85' C86' C87' 172.3(18) .
C85' C86' C87' C88' 77(3) .
C94 C89 C90 C91 2.4(14) .
N13 C89 C90 C91 178.0(6) .
C89 C90 C91 C92 -0.2(10) .
C89 C90 C91 C95 -178.2(7) .
C90 C91 C92 C93 -0.7(12) .
C95 C91 C92 C93 177.4(8) .
C91 C92 C93 C94 -0.5(15) .
C91 C92 C93 C96 -179.1(9) .
C92 C93 C94 C89 3(2) .
C96 C93 C94 C89 -178.3(12) .
C90 C89 C94 C93 -4(2) .
N13 C89 C94 C93 -179.0(10) .
C90 C91 C95 O11 172.9(8) .
C92 C91 C95 O11 -5.0(12) .
C90 C91 C95 O12 -9.9(12) .
C92 C91 C95 O12 172.2(7) .
C94 C93 C96 O10 -178.0(11) .
C92 C93 C96 O10 0.7(16) .
C94 C93 C96 O9 3.3(16) .
C92 C93 C96 O9 -178.1(9) .
C102 C97 C98 C99 0.3(13) .
C102 C97 C98 C103 177.6(8) .
C97 C98 C99 C100 -5.5(14) .
C103 C98 C99 C100 177.1(9) .
C98 C99 C100 C101 7.3(16) .
C98 C99 C100 N14 -179.8(7) .
C99 C100 C101 C102 -4.0(15) .
N14 C100 C101 C102 -175.8(7) .
C98 C97 C102 C101 2.9(11) .
C98 C97 C102 C104 -176.4(7) .
C100 C101 C102 C97 -1.2(11) .
C100 C101 C102 C104 178.0(8) .
C99 C98 C103 O22 1.4(14) .
C97 C98 C103 O22 -175.9(8) .
C99 C98 C103 O21 -173.8(9) .
C97 C98 C103 O21 8.8(14) .
C97 C102 C104 O23 1.2(11) .
C101 C102 C104 O23 -177.9(8) .
C97 C102 C104 O24 178.9(7) .
C101 C102 C104 O24 -0.2(12) .
C97 C102 C104 Zn1 24(3) 11_666
C101 C102 C104 Zn1 -156(2) 11_666
C110 C105 C106 C107 -0.4(12) .
N15 C105 C106 C107 177.3(7) .
C105 C106 C107 C108 0.3(11) .
C105 C106 C107 C111 -177.0(7) .
C106 C107 C108 C109 -0.5(11) .
C111 C107 C108 C109 176.7(7) .
C107 C108 C109 C110 0.7(11) .
C107 C108 C109 C112 175.9(7) .
C106 C105 C110 C109 0.6(12) .
N15 C105 C110 C109 -177.4(7) .
C108 C109 C110 C105 -0.7(11) .
C112 C109 C110 C105 -175.8(8) .
C108 C107 C111 O16 176.2(7) .
C106 C107 C111 O16 -6.5(11) .
C108 C107 C111 O15 -1.5(11) .
C106 C107 C111 O15 175.8(7) .
C108 C109 C112 O14 5.1(14) .
C110 C109 C112 O14 -179.8(9) .
C108 C109 C112 O13 -177.6(9) .
C110 C109 C112 O13 -2.5(14) .
C118 C113 C114 C115 1.1(14) .
C118 C113 C114 C119 -179.8(8) .
C113 C114 C115 C116 -3.4(14) .
C119 C114 C115 C116 177.5(8) .
C114 C115 C116 C117 4.0(14) .
C114 C115 C116 N16 -176.9(8) .
C115 C116 C117 C118 -2.3(13) .
N16 C116 C117 C118 178.7(8) .
C114 C113 C118 C117 0.6(14) .
C114 C113 C118 C120 177.8(8) .
C116 C117 C118 C113 -0.1(13) .
C116 C117 C118 C120 -177.1(8) .
C113 C114 C119 O17 -176.7(10) .
C115 C114 C119 O17 2.4(15) .
C113 C114 C119 O18 2.8(14) .
C115 C114 C119 O18 -178.1(9) .
C113 C114 C119 Zn4 3(3) 3_765
C113 C118 C120 O19 -0.8(15) .
C117 C118 C120 O19 176.3(10) .
C113 C118 C120 O20 177.1(8) .
C117 C118 C120 O20 -5.9(13) .
C38 C37 N1 N2 1.9(12) .
C38 C37 N1 C33 -174.1(10) .
C1 C33 N1 N2 -177.3(7) .
C1 C33 N1 C37 -1.6(14) .
C37 N1 N2 C39 0.1(10) .
C33 N1 N2 C39 176.9(7) .
C37 N1 N2 Zn2 -179.4(6) .
C33 N1 N2 Zn2 -2.7(12) .
C38 C39 N2 N1 -2.2(9) .
C40 C39 N2 N1 178.9(7) .
C38 C39 N2 Zn2 177.5(6) .
C40 C39 N2 Zn2 -1.4(8) .
C39 C40 N3 C44 -178.7(7) .
C41 C40 N3 C44 1.5(13) .
C39 C40 N3 Zn2 7.2(10) .
C41 C40 N3 Zn2 -172.6(7) .
C43 C44 N3 C40 -1.5(13) .
C43 C44 N3 Zn2 172.3(7) .
C46 C45 N4 N5 1.3(7) .
C46 C45 N4 C34 177.6(6) .
C7 C34 N4 N5 177.5(5) .
C7 C34 N4 C45 1.6(9) .
C45 N4 N5 C47 0.2(7) .
C34 N4 N5 C47 -176.4(5) .
C45 N4 N5 Zn3 -176.5(4) .
C34 N4 N5 Zn3 6.9(8) .
C46 C47 N5 N4 -1.6(6) .
C48 C47 N5 N4 178.3(5) .
C46 C47 N5 Zn3 175.9(4) .
C48 C47 N5 Zn3 -4.1(6) .
C49 C48 N6 C52 2.1(10) .
C47 C48 N6 C52 -178.2(6) .
C49 C48 N6 Zn3 -176.9(5) .
C47 C48 N6 Zn3 2.9(7) .
C51 C52 N6 C48 -1.4(11) .
C51 C52 N6 Zn3 177.4(6) .
C54' C53' N7 N8 11(3) .
C54' C53' N7 C35 170.1(17) .
C54 C53 N7 N8 -6(2) .
C54 C53 N7 C35 -170.1(14) .
C13 C35 N7 N8 177.8(7) .
C13 C35 N7 C53' 20.0(19) .
C13 C35 N7 C53 -19.2(16) .
C53' N7 N8 C55 -23.0(17) .
C53 N7 N8 C55 10.7(12) .
C35 N7 N8 C55 177.7(7) .
C53' N7 N8 Zn4 162.3(15) .
C53 N7 N8 Zn4 -164.0(10) .
C35 N7 N8 Zn4 2.9(12) .
C54' C55 N8 N7 24(2) .
C54 C55 N8 N7 -13.5(16) .
C56 C55 N8 N7 176.8(8) .
C54' C55 N8 Zn4 -159.9(19) .
C54 C55 N8 Zn4 162.6(13) .
C56 C55 N8 Zn4 -7.0(12) .
C62' C61' N10 N11 0.6(19) .
C62' C61' N10 C36 170.9(13) .
C62 C61 N10 N11 -21(2) .
C62 C61 N10 C36 -173.7(11) .
C19 C36 N10 N11 -177.2(8) .
C19 C36 N10 C61' 13.0(16) .
C19 C36 N10 C61 -26.2(19) .
C62' C63 N11 N10 17.4(16) .
C62 C63 N11 N10 -14.7(14) .
C64 C63 N11 N10 176.6(7) .
C62' C63 N11 Zn1 -160.9(13) .
C62 C63 N11 Zn1 167.0(11) .
C64 C63 N11 Zn1 -1.7(9) .
C61' N10 N11 C63 -10.9(12) .
C61 N10 N11 C63 22.0(15) .
C36 N10 N11 C63 177.3(7) .
C61' N10 N11 Zn1 166.8(9) .
C61 N10 N11 Zn1 -160.3(12) .
C36 N10 N11 Zn1 -5.0(12) .
C65 C64 N12 C68 -1.3(12) .
C63 C64 N12 C68 175.9(7) .
C65 C64 N12 Zn1 -171.0(6) .
C63 C64 N12 Zn1 6.3(9) .
C67 C68 N12 C64 1.1(12) .
C67 C68 N12 Zn1 169.8(7) .
C94 C89 N13 N14 -179.1(12) .
C90 C89 N13 N14 5.5(10) .
C89 N13 N14 C100 -178.0(6) .
C99 C100 N14 N13 -177.3(10) .
C101 C100 N14 N13 -4.7(13) .
C106 C105 N15 N16 7.1(12) .
C110 C105 N15 N16 -175.0(7) .
C105 N15 N16 C116 -176.3(7) .
C115 C116 N16 N15 -172.9(8) .
C117 C116 N16 N15 6.1(13) .
C3 C2 O1 C25 84.6(7) .
C1 C2 O1 C25 -99.3(6) .
O2 C25 O1 C2 -95.2(6) .
C11 C12 O2 C25 -80.5(7) .
C7 C12 O2 C25 103.6(6) .
O1 C25 O2 C12 92.4(6) .
C7 C8 O3 C26 -98.9(6) .
C9 C8 O3 C26 83.8(7) .
O4 C26 O3 C8 -93.8(6) .
C13 C18 O4 C26 101.4(7) .
C17 C18 O4 C26 -83.3(7) .
O3 C26 O4 C18 91.8(7) .
O6 C27 O5 C14 -94.0(9) .
C13 C14 O5 C27 -101.3(9) .
C15 C14 O5 C27 78.9(9) .
C23 C24 O6 C27 -79.8(9) .
C19 C24 O6 C27 103.9(9) .
O5 C27 O6 C24 92.4(10) .
C19 C20 O7 C28 -99.0(8) .
C21 C20 O7 C28 83.0(8) .
O8 C28 O7 C20 -93.0(8) .
C1 C6 O8 C28 102.5(8) .
C5 C6 O8 C28 -82.7(8) .
O7 C28 O8 C6 91.9(8) .
O10 C96 O9 Zn2 1.9(10) .
C93 C96 O9 Zn2 -179.4(10) .
O9 C96 O10 Zn2 -2.2(12) .
C93 C96 O10 Zn2 179.1(8) .
O11 C95 O12 Zn3 -4.7(10) .
C91 C95 O12 Zn3 178.1(5) .
O13 C112 O14 Zn3 3.3(13) .
C109 C112 O14 Zn3 -179.5(7) .
O15 C111 O16 Zn4 -2.1(11) .
C107 C111 O16 Zn4 -179.7(5) .
O17 C119 O18 Zn4 -0.5(12) 3_765
C114 C119 O18 Zn4 -179.9(7) 3_765
O19 C120 O20 Zn1 -4.2(12) 3_765
C118 C120 O20 Zn1 177.8(6) 3_765
O21 C103 O22 Zn2 -1.0(12) 11_666
C98 C103 O22 Zn2 -176.1(7) 11_666
O24 C104 O23 Zn1 -3.8(10) 11_666
C102 C104 O23 Zn1 173.6(6) 11_666
