#------------------------------------------------------------------------------
#$Date: 2021-08-04 02:28:04 +0300 (Wed, 04 Aug 2021) $
#$Revision: 267923 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/88/4518898.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_4518898
loop_
_publ_author_name
'He, Can'
'Chen, Xuzhuo'
'Sun, Cheng-Zhe'
'Zhang, Li-Yi'
'Xu, Weifeng'
'Zhang, Shanyong'
'Wang, Zhenqiang'
'Dai, Feng-Rong'
_publ_section_title
;
 Decahexanuclear Zinc(II) Coordination Container Featuring a Flexible
 Tetracarboxylate Ligand: A Self-Assembly Supermolecule for Highly
 Efficient Drug Delivery of Anti-Inflammatory Agents.
;
_journal_issue                   29
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              33812
_journal_page_last               33820
_journal_paper_doi               10.1021/acsami.1c06311
_journal_volume                  13
_journal_year                    2021
_chemical_formula_sum            'C256 H248 N8 O84 S16 Zn16'
_chemical_formula_weight         6339.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 96.7506(19)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   26.4005(7)
_cell_length_b                   17.3776(8)
_cell_length_c                   47.1016(8)
_cell_measurement_reflns_used    27872
_cell_measurement_temperature    105(8)
_cell_measurement_theta_max      57.0220
_cell_measurement_theta_min      2.0760
_cell_volume                     21459.3(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      105(8)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            109084
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        48.800
_diffrn_reflns_theta_max         48.800
_diffrn_reflns_theta_min         2.326
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    1.413
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
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. 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.981
_exptl_crystal_description       block
_exptl_crystal_F_000             6496
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1927
_refine_ls_number_reflns         30780
_refine_ls_number_restraints     1268
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1349
_refine_ls_R_factor_gt           0.0931
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0890P)²+35.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2318
_refine_ls_wR_factor_ref         0.2590
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16028
_reflns_number_total             30780
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am1c06311_si_002.cif
_cod_data_source_block           ZnPMTC
_cod_depositor_comments          'Adding full bibliography for 4518898.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4518898
_shelx_shelxl_version_number     2016/6
_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   0.569
_shelx_estimated_absorpt_t_max   0.816
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.39824(4) 0.54851(9) 0.64705(2) 0.1362(5) Uani 1 1 d . . . . .
Zn2 Zn 0.32553(4) 0.43686(9) 0.61487(2) 0.1345(5) Uani 1 1 d . . . . .
Zn3 Zn 0.39495(4) 0.30033(9) 0.62732(2) 0.1320(5) Uani 1 1 d . . . . .
Zn4 Zn 0.46778(4) 0.41111(8) 0.65981(2) 0.1246(4) Uani 1 1 d . . . . .
Zn5 Zn 0.77183(4) 0.32880(11) 0.56823(2) 0.1613(6) Uani 1 1 d . . . . .
Zn6 Zn 0.79723(4) 0.47464(10) 0.53854(2) 0.1605(6) Uani 1 1 d . . . . .
Zn7 Zn 0.77711(4) 0.57446(11) 0.58727(2) 0.1658(7) Uani 1 1 d . . . . .
Zn8 Zn 0.74760(4) 0.42897(11) 0.61649(2) 0.1610(6) Uani 1 1 d . . . . .
S1 S 0.35920(10) 0.6241(2) 0.70006(5) 0.1731(12) Uani 1 1 d . . . . .
S2 S 0.21983(8) 0.4233(2) 0.63736(5) 0.1702(12) Uani 1 1 d . . . . .
S3 S 0.35002(9) 0.1746(2) 0.66434(4) 0.1464(10) Uani 1 1 d . . . . .
S4 S 0.49078(7) 0.37643(16) 0.72491(3) 0.1318(8) Uani 1 1 d . . . . .
S5 S 0.86488(10) 0.2186(3) 0.58130(5) 0.1831(14) Uani 1 1 d . . . . .
S6 S 0.90866(8) 0.4868(2) 0.52253(4) 0.1672(12) Uani 1 1 d . . . . .
S7 S 0.87231(10) 0.6592(3) 0.61733(5) 0.2073(17) Uani 1 1 d . . . . .
S8 S 0.81615(11) 0.3918(3) 0.67346(4) 0.2053(17) Uani 1 1 d . . . . .
O1 O 0.3488(3) 0.6918(5) 0.71490(15) 0.211(4) Uani 1 1 d . . . . .
O2 O 0.3810(2) 0.6402(4) 0.67311(10) 0.168(3) Uani 1 1 d . . . . .
O3 O 0.1656(2) 0.4304(5) 0.63344(14) 0.198(3) Uani 1 1 d . . . . .
O4 O 0.24506(19) 0.4422(4) 0.61240(10) 0.153(2) Uani 1 1 d . . . . .
O5 O 0.3416(3) 0.0940(5) 0.67090(13) 0.175(3) Uani 1 1 d . . . . .
O6 O 0.3756(2) 0.1910(4) 0.63896(9) 0.142(2) Uani 1 1 d . . . . .
O7 O 0.52588(19) 0.3587(4) 0.74969(9) 0.152(2) Uani 1 1 d . . . . .
O8 O 0.51395(16) 0.3884(3) 0.69864(8) 0.1256(18) Uani 1 1 d . . . . .
O9 O 0.40478(17) 0.4298(4) 0.62696(8) 0.138(2) Uani 1 1 d . . . . .
O10 O 0.3716(2) 0.6117(4) 0.61254(10) 0.156(2) Uani 1 1 d . . . . .
O11 O 0.3195(2) 0.5313(5) 0.58839(11) 0.158(3) Uani 1 1 d . . . . .
O12 O 0.3143(2) 0.3807(5) 0.57732(10) 0.137(2) Uani 1 1 d . . . . .
O13 O 0.3666(2) 0.2800(4) 0.58683(11) 0.144(2) Uani 1 1 d . . . . .
O14 O 0.4616(2) 0.2598(4) 0.61714(10) 0.1363(19) Uani 1 1 d . . . . .
O15 O 0.5147(2) 0.3447(4) 0.63962(11) 0.133(2) Uani 1 1 d . . . . .
O16 O 0.5160(2) 0.4940(4) 0.65161(10) 0.134(2) Uani 1 1 d . . . . .
O17 O 0.4661(2) 0.5964(4) 0.64269(10) 0.143(2) Uani 1 1 d . . . . .
O18 O 0.8889(3) 0.1419(7) 0.58020(15) 0.217(4) Uani 1 1 d . . . . .
O19 O 0.81199(19) 0.2241(5) 0.56772(11) 0.187(3) Uani 1 1 d . . . . .
O20 O 0.9437(2) 0.4940(5) 0.50167(11) 0.192(3) Uani 1 1 d . . . . .
O21 O 0.85555(18) 0.4881(5) 0.51143(9) 0.166(3) Uani 1 1 d . . . . .
O22 O 0.8965(3) 0.7290(7) 0.62981(15) 0.243(5) Uani 1 1 d . . . . .
O23 O 0.8194(2) 0.6669(5) 0.60596(11) 0.198(3) Uani 1 1 d . . . . .
O24 O 0.8212(3) 0.3768(7) 0.70358(11) 0.262(5) Uani 1 1 d . . . . .
O25 O 0.7632(2) 0.4003(5) 0.66012(9) 0.196(3) Uani 1 1 d . . . . .
O26 O 0.75333(19) 0.4518(5) 0.57251(9) 0.172(3) Uani 1 1 d . . . . .
O27 O 0.6913(3) 0.3539(5) 0.61419(13) 0.164(3) Uani 1 1 d . . . . .
O28 O 0.7123(2) 0.2719(5) 0.58073(13) 0.174(3) Uani 1 1 d . . . . .
O29 O 0.2620(2) 0.6921(5) 0.47108(11) 0.189(3) Uani 1 1 d . . . . .
O30 O 0.2437(2) 0.5843(6) 0.49365(11) 0.163(3) Uani 1 1 d . . . . .
O31 O 0.7626(3) 0.5637(6) 0.51725(12) 0.169(3) Uani 1 1 d . . . . .
O32 O 0.7493(2) 0.6420(5) 0.55399(10) 0.185(3) Uani 1 1 d . . . . .
O33 O 0.7147(2) 0.6108(5) 0.60444(11) 0.172(3) Uani 1 1 d . . . . .
O34 O 0.6917(2) 0.5007(5) 0.62536(11) 0.154(3) Uani 1 1 d . . . . .
N1 N 0.5885(4) 0.8079(6) 0.62875(19) 0.240(3) Uani 1 1 d D U . . .
H1 H 0.614362 0.832196 0.623627 0.288 Uiso 1 1 calc R U . . .
N2 N 0.3266(4) 0.8629(10) 0.5567(3) 0.282(4) Uani 1 1 d D U . . .
H2 H 0.329112 0.894730 0.542976 0.338 Uiso 1 1 calc R U . . .
N3 N 0.5831(5) 0.0631(6) 0.5822(3) 0.252(3) Uani 1 1 d D U . . .
H3 H 0.606777 0.045480 0.572925 0.302 Uiso 1 1 calc R U . . .
N4 N 0.3304(7) 0.1229(10) 0.4988(3) 0.318(4) Uani 1 1 d D U . . .
H4 H 0.338578 0.115447 0.481877 0.382 Uiso 1 1 calc R U . . .
C1 C 0.4226(6) 0.6510(8) 0.8069(3) 0.171(5) Uani 0.5 1 d D U P A 1
H1A H 0.386842 0.642511 0.801328 0.257 Uiso 0.5 1 calc R U P A 1
H1B H 0.428002 0.664321 0.826802 0.257 Uiso 0.5 1 calc R U P A 1
H1C H 0.434255 0.692160 0.795747 0.257 Uiso 0.5 1 calc R U P A 1
C2 C 0.5086(4) 0.5904(11) 0.8106(4) 0.165(5) Uani 0.5 1 d D U P A 1
H2A H 0.513860 0.607331 0.830095 0.247 Uiso 0.5 1 calc R U P A 1
H2B H 0.526663 0.543145 0.808663 0.247 Uiso 0.5 1 calc R U P A 1
H2C H 0.520912 0.628919 0.798483 0.247 Uiso 0.5 1 calc R U P A 1
C3 C 0.4331(7) 0.5127(8) 0.8200(4) 0.170(5) Uani 0.5 1 d D U P A 1
H3A H 0.397322 0.504588 0.814438 0.256 Uiso 0.5 1 calc R U P A 1
H3B H 0.451418 0.466242 0.817021 0.256 Uiso 0.5 1 calc R U P A 1
H3C H 0.438593 0.526731 0.839814 0.256 Uiso 0.5 1 calc R U P A 1
C1' C 0.5015(5) 0.5431(11) 0.8166(4) 0.177(6) Uani 0.5 1 d D U P A 2
H1'A H 0.529601 0.559187 0.806789 0.266 Uiso 0.5 1 calc R U P A 2
H1'B H 0.506824 0.560301 0.836060 0.266 Uiso 0.5 1 calc R U P A 2
H1'C H 0.499141 0.487931 0.816148 0.266 Uiso 0.5 1 calc R U P A 2
C2' C 0.4072(5) 0.5532(11) 0.8168(4) 0.173(5) Uani 0.5 1 d D U P A 2
H2'A H 0.404825 0.498035 0.816709 0.260 Uiso 0.5 1 calc R U P A 2
H2'B H 0.411776 0.571339 0.836176 0.260 Uiso 0.5 1 calc R U P A 2
H2'C H 0.376468 0.574572 0.807016 0.260 Uiso 0.5 1 calc R U P A 2
C3' C 0.4570(7) 0.6648(7) 0.8016(4) 0.179(5) Uani 0.5 1 d D U P A 2
H3'A H 0.485675 0.679131 0.792047 0.268 Uiso 0.5 1 calc R U P A 2
H3'B H 0.426449 0.686703 0.791773 0.268 Uiso 0.5 1 calc R U P A 2
H3'C H 0.461757 0.683470 0.820933 0.268 Uiso 0.5 1 calc R U P A 2
C4 C 0.4522(3) 0.5776(6) 0.80184(13) 0.159(3) Uani 1 1 d D U . . .
C5 C 0.4422(4) 0.5506(7) 0.77085(14) 0.139(3) Uani 1 1 d D . . . .
C6 C 0.4099(3) 0.5923(6) 0.75063(15) 0.149(4) Uani 1 1 d . . . . .
H6 H 0.393204 0.636075 0.756049 0.178 Uiso 1 1 calc R U . . .
C7 C 0.4029(3) 0.5669(7) 0.72191(15) 0.145(4) Uani 1 1 d . . . . .
C8 C 0.4275(3) 0.5038(6) 0.71134(14) 0.130(3) Uani 1 1 d . . . . .
C9 C 0.4592(3) 0.4598(5) 0.73277(12) 0.125(3) Uani 1 1 d . . . . .
C10 C 0.4638(3) 0.4868(7) 0.76118(14) 0.140(3) Uani 1 1 d . . . . .
H10 H 0.483903 0.457591 0.774701 0.168 Uiso 1 1 calc R U . . .
C12 C 0.1504(8) 0.4814(12) 0.7327(5) 0.403(13) Uani 0.5 1 d D U P B 1
H12A H 0.171298 0.436843 0.737260 0.604 Uiso 0.5 1 calc R U P B 1
H12B H 0.127651 0.488097 0.747032 0.604 Uiso 0.5 1 calc R U P B 1
H12C H 0.130885 0.474535 0.714389 0.604 Uiso 0.5 1 calc R U P B 1
C13 C 0.1508(8) 0.6224(13) 0.7249(5) 0.415(13) Uani 0.5 1 d D U P B 1
H13A H 0.127730 0.628365 0.739005 0.623 Uiso 0.5 1 calc R U P B 1
H13B H 0.171778 0.667531 0.724649 0.623 Uiso 0.5 1 calc R U P B 1
H13C H 0.131722 0.615621 0.706394 0.623 Uiso 0.5 1 calc R U P B 1
C14 C 0.2141(6) 0.5629(19) 0.7616(2) 0.407(13) Uani 0.5 1 d D U P B 1
H14A H 0.235301 0.518724 0.766149 0.611 Uiso 0.5 1 calc R U P B 1
H14B H 0.234973 0.608133 0.761698 0.611 Uiso 0.5 1 calc R U P B 1
H14C H 0.190594 0.568366 0.775575 0.611 Uiso 0.5 1 calc R U P B 1
C12' C 0.2083(7) 0.6008(17) 0.7569(4) 0.415(13) Uani 0.5 1 d D U P B 2
H12D H 0.218490 0.649746 0.749958 0.622 Uiso 0.5 1 calc R U P B 2
H12E H 0.184004 0.608651 0.770256 0.622 Uiso 0.5 1 calc R U P B 2
H12F H 0.237705 0.574650 0.766249 0.622 Uiso 0.5 1 calc R U P B 2
C13' C 0.1682(10) 0.4751(11) 0.7429(5) 0.412(14) Uani 0.5 1 d D U P B 2
H13D H 0.153075 0.444716 0.727163 0.618 Uiso 0.5 1 calc R U P B 2
H13E H 0.197574 0.448854 0.752274 0.618 Uiso 0.5 1 calc R U P B 2
H13F H 0.143873 0.482855 0.756281 0.618 Uiso 0.5 1 calc R U P B 2
C14' C 0.1364(6) 0.5943(17) 0.7180(4) 0.406(14) Uani 0.5 1 d D U P B 2
H14D H 0.120781 0.564342 0.702239 0.610 Uiso 0.5 1 calc R U P B 2
H14E H 0.112681 0.600586 0.731848 0.610 Uiso 0.5 1 calc R U P B 2
H14F H 0.145687 0.643841 0.711317 0.610 Uiso 0.5 1 calc R U P B 2
C15 C 0.1844(4) 0.5526(7) 0.7320(2) 0.403(12) Uani 1 1 d D U . . .
C16 C 0.2213(3) 0.5422(7) 0.70981(19) 0.261(9) Uani 1 1 d D . . . .
C17 C 0.2101(3) 0.4943(7) 0.68628(18) 0.257(8) Uani 1 1 d D . . . .
H17 H 0.178792 0.469296 0.683787 0.308 Uiso 1 1 calc R U . . .
C18 C 0.2441(3) 0.4826(6) 0.66638(16) 0.191(5) Uani 1 1 d D . . . .
C19 C 0.2924(3) 0.5182(6) 0.66854(15) 0.160(4) Uani 1 1 d D . . . .
C20 C 0.3023(3) 0.5666(6) 0.69272(15) 0.195(6) Uani 1 1 d D . . . .
C21 C 0.2684(3) 0.5785(7) 0.71264(18) 0.232(7) Uani 1 1 d D . . . .
H21 H 0.277326 0.611075 0.728069 0.278 Uiso 1 1 calc R U . . .
C23 C 0.1674(15) 0.0846(10) 0.6852(8) 0.262(8) Uani 0.5 1 d D U P C 1
H23A H 0.137423 0.061472 0.691274 0.393 Uiso 0.5 1 calc R U P C 1
H23B H 0.175779 0.059134 0.668283 0.393 Uiso 0.5 1 calc R U P C 1
H23C H 0.195281 0.079761 0.700096 0.393 Uiso 0.5 1 calc R U P C 1
C24 C 0.1128(12) 0.1771(18) 0.6545(6) 0.266(8) Uani 0.5 1 d D U P C 1
H24A H 0.083660 0.149574 0.659596 0.399 Uiso 0.5 1 calc R U P C 1
H24B H 0.104120 0.230374 0.651489 0.399 Uiso 0.5 1 calc R U P C 1
H24C H 0.122899 0.155820 0.637173 0.399 Uiso 0.5 1 calc R U P C 1
C25 C 0.1420(15) 0.210(2) 0.7054(5) 0.244(8) Uani 0.5 1 d D U P C 1
H25A H 0.114157 0.182940 0.712255 0.366 Uiso 0.5 1 calc R U P C 1
H25B H 0.170600 0.210582 0.720060 0.366 Uiso 0.5 1 calc R U P C 1
H25C H 0.131768 0.262038 0.700764 0.366 Uiso 0.5 1 calc R U P C 1
C23' C 0.1301(14) 0.216(3) 0.7004(5) 0.240(8) Uani 0.5 1 d D U P C 2
H23D H 0.102573 0.185673 0.706171 0.359 Uiso 0.5 1 calc R U P C 2
H23E H 0.153942 0.227481 0.716786 0.359 Uiso 0.5 1 calc R U P C 2
H23F H 0.116838 0.262686 0.691703 0.359 Uiso 0.5 1 calc R U P C 2
C24' C 0.1801(14) 0.0965(12) 0.6933(7) 0.259(8) Uani 0.5 1 d D U P C 2
H24D H 0.153376 0.066300 0.699906 0.389 Uiso 0.5 1 calc R U P C 2
H24E H 0.196674 0.067072 0.679806 0.389 Uiso 0.5 1 calc R U P C 2
H24F H 0.204451 0.110376 0.709194 0.389 Uiso 0.5 1 calc R U P C 2
C25' C 0.1183(12) 0.1474(19) 0.6532(6) 0.267(8) Uani 0.5 1 d D U P C 2
H25D H 0.090860 0.119074 0.659979 0.400 Uiso 0.5 1 calc R U P C 2
H25E H 0.105085 0.193001 0.643563 0.400 Uiso 0.5 1 calc R U P C 2
H25F H 0.134692 0.115928 0.640258 0.400 Uiso 0.5 1 calc R U P C 2
C26 C 0.1571(4) 0.1698(8) 0.6787(2) 0.248(6) Uani 1 1 d D U . . .
C27 C 0.2011(4) 0.2147(11) 0.6688(2) 0.213(7) Uani 1 1 d D . . . .
C28 C 0.2508(4) 0.1771(8) 0.67002(17) 0.188(5) Uani 1 1 d . . . . .
H28 H 0.255246 0.126635 0.676371 0.226 Uiso 1 1 calc R U . . .
C29 C 0.2928(4) 0.2207(8) 0.66110(18) 0.162(4) Uani 1 1 d . . . . .
C30 C 0.2850(3) 0.2982(8) 0.64924(16) 0.150(4) Uani 1 1 d . . . . .
C31 C 0.2351(3) 0.3280(8) 0.64888(16) 0.165(5) Uani 1 1 d . . . . .
C32 C 0.1963(4) 0.2888(10) 0.6583(2) 0.188(6) Uani 1 1 d . . . . .
H32 H 0.164669 0.312781 0.657601 0.226 Uiso 1 1 calc R U . . .
C34 C 0.3963(9) 0.0643(10) 0.7634(6) 0.230(7) Uani 0.5 1 d D U P D 1
H34A H 0.419752 0.047410 0.750613 0.346 Uiso 0.5 1 calc R U P D 1
H34B H 0.399175 0.031564 0.779955 0.346 Uiso 0.5 1 calc R U P D 1
H34C H 0.362117 0.061841 0.753902 0.346 Uiso 0.5 1 calc R U P D 1
C35 C 0.3725(10) 0.1766(13) 0.7930(6) 0.191(7) Uani 0.5 1 d D U P D 1
H35A H 0.338120 0.174057 0.783777 0.287 Uiso 0.5 1 calc R U P D 1
H35B H 0.375585 0.144949 0.809858 0.287 Uiso 0.5 1 calc R U P D 1
H35C H 0.380703 0.228849 0.798301 0.287 Uiso 0.5 1 calc R U P D 1
C36 C 0.4644(5) 0.1512(15) 0.7870(7) 0.186(7) Uani 0.5 1 d D U P D 1
H36A H 0.486814 0.132850 0.773830 0.278 Uiso 0.5 1 calc R U P D 1
H36B H 0.473082 0.203360 0.792228 0.278 Uiso 0.5 1 calc R U P D 1
H36C H 0.467965 0.119460 0.803786 0.278 Uiso 0.5 1 calc R U P D 1
C34' C 0.3863(9) 0.2076(10) 0.7921(5) 0.179(6) Uani 0.5 1 d D U P D 2
H34D H 0.353983 0.225372 0.782935 0.269 Uiso 0.5 1 calc R U P D 2
H34E H 0.381530 0.184094 0.810063 0.269 Uiso 0.5 1 calc R U P D 2
H34F H 0.409222 0.250352 0.795377 0.269 Uiso 0.5 1 calc R U P D 2
C35' C 0.4597(7) 0.1187(14) 0.7866(7) 0.193(7) Uani 0.5 1 d D U P D 2
H35D H 0.482998 0.161056 0.789993 0.289 Uiso 0.5 1 calc R U P D 2
H35E H 0.455352 0.094270 0.804414 0.289 Uiso 0.5 1 calc R U P D 2
H35F H 0.473236 0.082165 0.774148 0.289 Uiso 0.5 1 calc R U P D 2
C36' C 0.3705(8) 0.0810(11) 0.7669(6) 0.237(8) Uani 0.5 1 d D U P D 2
H36D H 0.338454 0.100788 0.758156 0.355 Uiso 0.5 1 calc R U P D 2
H36E H 0.383502 0.044330 0.754406 0.355 Uiso 0.5 1 calc R U P D 2
H36F H 0.365618 0.056435 0.784671 0.355 Uiso 0.5 1 calc R U P D 2
C37 C 0.4089(4) 0.1479(6) 0.77273(19) 0.197(4) Uani 1 1 d D U . . .
O37 O 0.42434(16) 0.3165(3) 0.66998(8) 0.1221(17) Uani 1 1 d . . . . .
O36 O 0.32240(19) 0.3370(4) 0.63971(9) 0.136(2) Uani 1 1 d . . . . .
O35 O 0.32475(18) 0.5063(4) 0.65064(9) 0.1332(19) Uani 1 1 d . . . . .
C38 C 0.4098(4) 0.1966(7) 0.74494(17) 0.149(4) Uani 1 1 d . . . . .
O38 O 0.42247(16) 0.4840(3) 0.68435(8) 0.1254(18) Uani 1 1 d . . . . .
C39 C 0.4408(3) 0.2588(7) 0.74488(14) 0.134(3) Uani 1 1 d . . . . .
H39 H 0.460056 0.273411 0.761847 0.161 Uiso 1 1 calc R U . . .
O39 O 0.83688(19) 0.3771(5) 0.55323(9) 0.160(3) Uani 1 1 d . . . . .
C40 C 0.4448(3) 0.3013(6) 0.72038(13) 0.129(3) Uani 1 1 d . . . . .
O40 O 0.84277(18) 0.5400(5) 0.56890(8) 0.161(3) Uani 1 1 d . . . . .
C41 C 0.4177(3) 0.2780(6) 0.69313(12) 0.115(3) Uani 1 1 d . . . . .
O41 O 0.80479(18) 0.5119(5) 0.62405(8) 0.182(3) Uani 1 1 d . . . . .
C42 C 0.3861(3) 0.2155(6) 0.69473(15) 0.127(3) Uani 1 1 d . . . . .
O42 O 0.8061(2) 0.3492(5) 0.61011(10) 0.183(3) Uani 1 1 d . . . . .
C43 C 0.3814(3) 0.1745(6) 0.71931(15) 0.150(4) Uani 1 1 d . . . . .
H43 H 0.359454 0.132516 0.718864 0.180 Uiso 1 1 calc R U . . .
C45 C 0.9656(8) 0.0997(13) 0.6693(5) 0.240(8) Uani 0.5 1 d D U P E 1
H45A H 0.981072 0.121110 0.653683 0.360 Uiso 0.5 1 calc R U P E 1
H45B H 0.990895 0.072943 0.681935 0.360 Uiso 0.5 1 calc R U P E 1
H45C H 0.939189 0.064322 0.662117 0.360 Uiso 0.5 1 calc R U P E 1
C46 C 0.9183(8) 0.1304(15) 0.7102(3) 0.238(7) Uani 0.5 1 d D U P E 1
H46A H 0.943694 0.103316 0.722605 0.357 Uiso 0.5 1 calc R U P E 1
H46B H 0.903910 0.170641 0.720621 0.357 Uiso 0.5 1 calc R U P E 1
H46C H 0.891887 0.095211 0.702843 0.357 Uiso 0.5 1 calc R U P E 1
C47 C 0.9873(7) 0.2156(11) 0.6981(4) 0.239(7) Uani 0.5 1 d D U P E 1
H47A H 1.003178 0.237961 0.682764 0.359 Uiso 0.5 1 calc R U P E 1
H47B H 0.974999 0.255753 0.709519 0.359 Uiso 0.5 1 calc R U P E 1
H47C H 1.011801 0.184885 0.709814 0.359 Uiso 0.5 1 calc R U P E 1
C45' C 0.9635(9) 0.2127(13) 0.7116(4) 0.262(7) Uani 0.5 1 d D U P E 2
H45D H 0.986831 0.182234 0.724109 0.392 Uiso 0.5 1 calc R U P E 2
H45E H 0.980930 0.256840 0.705299 0.392 Uiso 0.5 1 calc R U P E 2
H45F H 0.935874 0.229362 0.721721 0.392 Uiso 0.5 1 calc R U P E 2
C46' C 0.9874(7) 0.1296(15) 0.6729(5) 0.238(7) Uani 0.5 1 d D U P E 2
H46D H 1.009059 0.102909 0.687526 0.357 Uiso 0.5 1 calc R U P E 2
H46E H 0.975155 0.094055 0.658072 0.357 Uiso 0.5 1 calc R U P E 2
H46F H 1.006520 0.169706 0.665034 0.357 Uiso 0.5 1 calc R U P E 2
C47' C 0.9114(9) 0.0993(13) 0.6965(5) 0.249(8) Uani 0.5 1 d D U P E 2
H47D H 0.932853 0.068701 0.709978 0.374 Uiso 0.5 1 calc R U P E 2
H47E H 0.883807 0.120224 0.705677 0.374 Uiso 0.5 1 calc R U P E 2
H47F H 0.897858 0.067737 0.680687 0.374 Uiso 0.5 1 calc R U P E 2
C48 C 0.9424(4) 0.1646(7) 0.6858(2) 0.234(6) Uani 1 1 d D U . . .
C49 C 0.9052(3) 0.2084(9) 0.6650(2) 0.197(6) Uani 1 1 d D . . . .
C50 C 0.8980(3) 0.1964(8) 0.63638(18) 0.199(6) Uani 1 1 d . . . . .
H50 H 0.914808 0.156063 0.628476 0.238 Uiso 1 1 calc R U . . .
C51 C 0.8647(4) 0.2455(9) 0.61821(17) 0.194(6) Uani 1 1 d . . . . .
C52 C 0.8360(4) 0.3075(9) 0.62757(17) 0.188(5) Uani 1 1 d . . . . .
C53 C 0.8439(3) 0.3139(8) 0.65692(16) 0.181(5) Uani 1 1 d . . . . .
C54 C 0.8791(4) 0.2682(9) 0.67476(17) 0.184(5) Uani 1 1 d . . . . .
H54 H 0.884602 0.279792 0.694152 0.220 Uiso 1 1 calc R U . . .
C56 C 1.0710(10) 0.3250(15) 0.5349(4) 0.253(8) Uani 0.5 1 d D U P F 1
H56A H 1.054171 0.307656 0.516840 0.380 Uiso 0.5 1 calc R U P F 1
H56B H 1.067490 0.379781 0.536284 0.380 Uiso 0.5 1 calc R U P F 1
H56C H 1.106542 0.311824 0.536279 0.380 Uiso 0.5 1 calc R U P F 1
C57 C 1.0505(10) 0.1983(10) 0.5563(6) 0.268(9) Uani 0.5 1 d D U P F 1
H57A H 1.033947 0.182701 0.538008 0.402 Uiso 0.5 1 calc R U P F 1
H57B H 1.085735 0.183299 0.558057 0.402 Uiso 0.5 1 calc R U P F 1
H57C H 1.034167 0.173892 0.571146 0.402 Uiso 0.5 1 calc R U P F 1
C58 C 1.0728(9) 0.3124(16) 0.5883(3) 0.261(9) Uani 0.5 1 d D U P F 1
H58A H 1.107937 0.297079 0.590267 0.391 Uiso 0.5 1 calc R U P F 1
H58B H 1.070640 0.367432 0.589552 0.391 Uiso 0.5 1 calc R U P F 1
H58C H 1.056096 0.289387 0.603193 0.391 Uiso 0.5 1 calc R U P F 1
C56' C 1.0580(8) 0.2133(12) 0.5780(5) 0.252(8) Uani 0.5 1 d D U P F 2
H56D H 1.047737 0.222206 0.596593 0.377 Uiso 0.5 1 calc R U P F 2
H56E H 1.039254 0.170492 0.569175 0.377 Uiso 0.5 1 calc R U P F 2
H56F H 1.093806 0.202253 0.579728 0.377 Uiso 0.5 1 calc R U P F 2
C57' C 1.0761(9) 0.3544(12) 0.5743(5) 0.251(8) Uani 0.5 1 d D U P F 2
H57D H 1.065509 0.361469 0.592961 0.377 Uiso 0.5 1 calc R U P F 2
H57E H 1.112062 0.343944 0.576166 0.377 Uiso 0.5 1 calc R U P F 2
H57F H 1.069031 0.400250 0.563206 0.377 Uiso 0.5 1 calc R U P F 2
C58' C 1.0626(11) 0.2732(16) 0.5297(3) 0.261(8) Uani 0.5 1 d D U P F 2
H58D H 1.097804 0.257944 0.531431 0.391 Uiso 0.5 1 calc R U P F 2
H58E H 1.041889 0.233485 0.520153 0.391 Uiso 0.5 1 calc R U P F 2
H58F H 1.058238 0.320036 0.518927 0.391 Uiso 0.5 1 calc R U P F 2
C59 C 1.0468(4) 0.2860(9) 0.5593(2) 0.250(7) Uani 1 1 d D U . . .
C60 C 0.9907(3) 0.3101(10) 0.5559(2) 0.187(5) Uani 1 1 d D . . . .
C61 C 0.9732(4) 0.3758(9) 0.5422(2) 0.180(5) Uani 1 1 d . . . . .
H61 H 0.996461 0.406627 0.534146 0.216 Uiso 1 1 calc R U . . .
C62 C 0.9209(3) 0.4002(6) 0.53953(16) 0.144(3) Uani 1 1 d . . . . .
C63 C 0.8846(4) 0.3580(8) 0.55305(15) 0.159(4) Uani 1 1 d . . . . .
C64 C 0.9034(3) 0.2863(9) 0.56623(17) 0.182(5) Uani 1 1 d . . . . .
C65 C 0.9543(4) 0.2685(8) 0.5673(2) 0.189(5) Uani 1 1 d . . . . .
H65 H 0.964952 0.223348 0.576778 0.227 Uiso 1 1 calc R U . . .
C67 C 1.0514(11) 0.7019(18) 0.5367(4) 0.296(10) Uani 0.5 1 d D U P G 1
H67A H 1.051207 0.651051 0.528713 0.445 Uiso 0.5 1 calc R U P G 1
H67B H 1.027869 0.733883 0.524921 0.445 Uiso 0.5 1 calc R U P G 1
H67C H 1.085046 0.723208 0.537596 0.445 Uiso 0.5 1 calc R U P G 1
C68 C 1.0730(10) 0.6469(15) 0.5855(6) 0.300(10) Uani 0.5 1 d D U P G 1
H68A H 1.072605 0.596027 0.577542 0.450 Uiso 0.5 1 calc R U P G 1
H68B H 1.106705 0.668147 0.586074 0.450 Uiso 0.5 1 calc R U P G 1
H68C H 1.063589 0.644464 0.604575 0.450 Uiso 0.5 1 calc R U P G 1
C69 C 1.0356(12) 0.7787(12) 0.5795(6) 0.302(10) Uani 0.5 1 d D U P G 1
H69A H 1.011763 0.810337 0.567822 0.453 Uiso 0.5 1 calc R U P G 1
H69B H 1.026083 0.776480 0.598568 0.453 Uiso 0.5 1 calc R U P G 1
H69C H 1.069199 0.800163 0.580068 0.453 Uiso 0.5 1 calc R U P G 1
C67' C 1.0520(10) 0.7386(18) 0.5955(4) 0.296(10) Uani 0.5 1 d D U P G 2
H67D H 1.026025 0.774255 0.599621 0.445 Uiso 0.5 1 calc R U P G 2
H67E H 1.057205 0.701166 0.610587 0.445 Uiso 0.5 1 calc R U P G 2
H67F H 1.083241 0.765928 0.594224 0.445 Uiso 0.5 1 calc R U P G 2
C68' C 1.0259(10) 0.7575(16) 0.5434(5) 0.296(10) Uani 0.5 1 d D U P G 2
H68D H 0.999765 0.792529 0.547773 0.444 Uiso 0.5 1 calc R U P G 2
H68E H 1.056795 0.785477 0.541872 0.444 Uiso 0.5 1 calc R U P G 2
H68F H 1.015147 0.732171 0.525580 0.444 Uiso 0.5 1 calc R U P G 2
C69' C 1.0764(8) 0.6415(13) 0.5607(6) 0.279(10) Uani 0.5 1 d D U P G 2
H69D H 1.081810 0.604321 0.575833 0.418 Uiso 0.5 1 calc R U P G 2
H69E H 1.065954 0.615601 0.542968 0.418 Uiso 0.5 1 calc R U P G 2
H69F H 1.107602 0.668907 0.559260 0.418 Uiso 0.5 1 calc R U P G 2
C70 C 1.0352(5) 0.6978(9) 0.5671(3) 0.286(9) Uani 1 1 d D U . . .
C71 C 0.9868(4) 0.6499(10) 0.5684(3) 0.220(6) Uani 1 1 d D . . . .
C72 C 0.9546(5) 0.6641(10) 0.5888(2) 0.240(7) Uani 1 1 d . . . . .
H72 H 0.965208 0.699338 0.603105 0.288 Uiso 1 1 calc R U . . .
C73 C 0.9067(4) 0.6291(9) 0.58945(17) 0.202(6) Uani 1 1 d . . . . .
C74 C 0.8884(4) 0.5726(7) 0.56932(15) 0.167(4) Uani 1 1 d . . . . .
C75 C 0.9218(3) 0.5586(8) 0.54784(17) 0.170(4) Uani 1 1 d . . . . .
C76 C 0.9690(4) 0.5956(9) 0.5479(2) 0.199(6) Uani 1 1 d . . . . .
H76 H 0.989175 0.583363 0.533596 0.239 Uiso 1 1 calc R U . . .
C78 C 0.9869(11) 0.6442(11) 0.7157(6) 0.295(9) Uani 0.5 1 d D U P H 1
H78A H 1.011840 0.648854 0.732179 0.442 Uiso 0.5 1 calc R U P H 1
H78B H 1.002960 0.652643 0.698710 0.442 Uiso 0.5 1 calc R U P H 1
H78C H 0.960521 0.681714 0.716763 0.442 Uiso 0.5 1 calc R U P H 1
C79 C 1.0067(9) 0.5050(14) 0.7147(7) 0.287(10) Uani 0.5 1 d D U P H 1
H79A H 1.031880 0.514075 0.730775 0.431 Uiso 0.5 1 calc R U P H 1
H79B H 0.993032 0.454042 0.715983 0.431 Uiso 0.5 1 calc R U P H 1
H79C H 1.022049 0.509863 0.697334 0.431 Uiso 0.5 1 calc R U P H 1
C80 C 0.9381(10) 0.5517(15) 0.7420(4) 0.282(9) Uani 0.5 1 d D U P H 1
H80A H 0.962512 0.560016 0.758447 0.423 Uiso 0.5 1 calc R U P H 1
H80B H 0.910401 0.587359 0.742183 0.423 Uiso 0.5 1 calc R U P H 1
H80C H 0.925268 0.500012 0.742286 0.423 Uiso 0.5 1 calc R U P H 1
C78' C 0.9907(10) 0.4888(12) 0.7239(6) 0.288(10) Uani 0.5 1 d D U P H 2
H78D H 1.016019 0.498148 0.739871 0.432 Uiso 0.5 1 calc R U P H 2
H78E H 0.966316 0.452180 0.729197 0.432 Uiso 0.5 1 calc R U P H 2
H78F H 1.006940 0.468689 0.708223 0.432 Uiso 0.5 1 calc R U P H 2
C79' C 0.9400(11) 0.5968(15) 0.7400(5) 0.292(9) Uani 0.5 1 d D U P H 2
H79D H 0.966026 0.605072 0.755752 0.438 Uiso 0.5 1 calc R U P H 2
H79E H 0.923714 0.644885 0.734598 0.438 Uiso 0.5 1 calc R U P H 2
H79F H 0.915099 0.561412 0.745707 0.438 Uiso 0.5 1 calc R U P H 2
C80' C 1.0029(9) 0.6207(14) 0.7059(5) 0.287(9) Uani 0.5 1 d D U P H 2
H80D H 1.028543 0.630003 0.721709 0.430 Uiso 0.5 1 calc R U P H 2
H80E H 1.018554 0.599673 0.690203 0.430 Uiso 0.5 1 calc R U P H 2
H80F H 0.986206 0.668178 0.700104 0.430 Uiso 0.5 1 calc R U P H 2
C81 C 0.9638(4) 0.5637(9) 0.71485(19) 0.283(8) Uani 1 1 d D U . . .
C82 C 0.9237(5) 0.5499(12) 0.6896(3) 0.213(7) Uani 1 1 d D . . . .
C83 C 0.8922(5) 0.4908(11) 0.6892(2) 0.220(8) Uani 1 1 d . . . . .
H83 H 0.897280 0.456900 0.704513 0.264 Uiso 1 1 calc R U . . .
C84 C 0.8528(4) 0.4741(9) 0.66837(16) 0.191(5) Uani 1 1 d . . . . .
C85 C 0.8423(4) 0.5229(9) 0.64376(15) 0.179(5) Uani 1 1 d . . . . .
C86 C 0.8756(4) 0.5847(9) 0.64359(15) 0.183(5) Uani 1 1 d . . . . .
C87 C 0.9168(4) 0.5961(10) 0.6662(2) 0.233(8) Uani 1 1 d . . . . .
H87 H 0.939394 0.636639 0.664743 0.280 Uiso 1 1 calc R U . . .
C89 C 0.5090(3) 0.5628(6) 0.64448(12) 0.128(3) Uani 1 1 d D U . . .
C90 C 0.5537(2) 0.6073(5) 0.63731(7) 0.141(2) Uani 1 1 d D U . . .
C91 C 0.5508(3) 0.6865(5) 0.63632(10) 0.166(3) Uani 1 1 d D U . . .
H91 H 0.521116 0.711341 0.640099 0.199 Uiso 1 1 calc R U . . .
C92 C 0.5921(3) 0.7291(5) 0.62970(14) 0.192(3) Uani 1 1 d D U . . .
C93 C 0.6363(3) 0.6910(5) 0.62411(13) 0.172(3) Uani 1 1 d D U . . .
H93 H 0.664257 0.719109 0.619675 0.206 Uiso 1 1 calc R U . . .
C94 C 0.6388(2) 0.6115(5) 0.62510(11) 0.144(2) Uani 1 1 d D U . . .
C95 C 0.5975(2) 0.5695(4) 0.63204(10) 0.132(2) Uani 1 1 d D U . . .
H95 H 0.599298 0.516098 0.633133 0.158 Uiso 1 1 calc R U . . .
C96 C 0.6857(3) 0.5715(6) 0.61891(15) 0.140(3) Uani 1 1 d D U . . .
C97 C 0.5452(4) 0.8556(7) 0.6356(3) 0.274(4) Uani 1 1 d D U . . .
H97A H 0.558776 0.907469 0.635492 0.329 Uiso 1 1 calc R U . . .
H97B H 0.543227 0.843908 0.655546 0.329 Uiso 1 1 calc R U . . .
C98 C 0.4892(4) 0.8664(6) 0.6235(3) 0.312(4) Uani 1 1 d D U . . .
C99 C 0.4529(6) 0.9015(8) 0.6383(2) 0.327(5) Uani 1 1 d D U . . .
H99 H 0.462394 0.919904 0.656677 0.392 Uiso 1 1 calc R U . . .
C100 C 0.4027(5) 0.9094(8) 0.6260(3) 0.332(5) Uani 1 1 d D U . . .
H100 H 0.378903 0.933106 0.636142 0.399 Uiso 1 1 calc R U . . .
C101 C 0.3880(4) 0.8816(7) 0.5983(3) 0.323(4) Uani 1 1 d D U . . .
C102 C 0.4245(6) 0.8463(8) 0.5833(2) 0.333(5) Uani 1 1 d D U . . .
H102 H 0.415023 0.828019 0.564891 0.400 Uiso 1 1 calc R U . . .
C103 C 0.4747(5) 0.8382(8) 0.5957(3) 0.327(5) Uani 1 1 d D U . . .
H103 H 0.498657 0.814320 0.585611 0.393 Uiso 1 1 calc R U . . .
C104 C 0.3313(7) 0.8914(8) 0.5851(3) 0.298(4) Uani 1 1 d D U . . .
H10A H 0.309019 0.863047 0.596279 0.358 Uiso 1 1 calc R U . . .
H10B H 0.321777 0.945276 0.585074 0.358 Uiso 1 1 calc R U . . .
C105 C 0.3176(3) 0.7830(10) 0.5499(3) 0.263(4) Uani 1 1 d D U . . .
C106 C 0.2968(3) 0.7502(12) 0.5262(3) 0.252(5) Uani 1 1 d . U . . .
H106 H 0.285918 0.783992 0.511387 0.303 Uiso 1 1 calc R U . . .
C107 C 0.2893(3) 0.6796(9) 0.52044(17) 0.178(5) Uani 1 1 d . . . . .
C108 C 0.3051(3) 0.6244(6) 0.54192(14) 0.148(3) Uani 1 1 d . . . . .
H108 H 0.300191 0.572304 0.537928 0.177 Uiso 1 1 calc R U . . .
C109 C 0.3271(3) 0.6464(8) 0.5682(2) 0.165(5) Uani 1 1 d . . . . .
C110 C 0.3333(3) 0.7192(10) 0.5721(2) 0.202(6) Uani 1 1 d . . . . .
H110 H 0.348718 0.734980 0.589880 0.242 Uiso 1 1 calc R U . . .
C111 C 0.3431(4) 0.5956(8) 0.59140(19) 0.152(4) Uani 1 1 d . . . . .
C112 C 0.2643(3) 0.6473(9) 0.4927(2) 0.151(4) Uani 1 1 d . . . . .
C113 C 0.6841(3) 0.2961(7) 0.59985(18) 0.163(3) Uani 1 1 d D U . . .
C114 C 0.6359(2) 0.2523(5) 0.60116(11) 0.162(3) Uani 1 1 d D U . . .
C115 C 0.6312(3) 0.1769(5) 0.59160(15) 0.189(3) Uani 1 1 d D U . . .
H115 H 0.658517 0.153350 0.584233 0.227 Uiso 1 1 calc R U . . .
C116 C 0.5869(4) 0.1365(5) 0.59286(18) 0.212(3) Uani 1 1 d D U . . .
C117 C 0.5455(3) 0.1704(6) 0.60355(16) 0.177(3) Uani 1 1 d D U . . .
H117 H 0.515416 0.143160 0.604291 0.213 Uiso 1 1 calc R U . . .
C118 C 0.5501(3) 0.2463(6) 0.61319(13) 0.151(3) Uani 1 1 d D U . . .
C119 C 0.5946(3) 0.2865(5) 0.61218(13) 0.155(3) Uani 1 1 d D U . . .
H119 H 0.597265 0.336894 0.618880 0.186 Uiso 1 1 calc R U . . .
C120 C 0.5059(4) 0.2873(7) 0.62403(18) 0.131(3) Uani 1 1 d . . . . .
C121 C 0.5398(4) 0.0148(7) 0.5863(3) 0.281(4) Uani 1 1 d D U . . .
H12G H 0.534859 0.018289 0.606380 0.337 Uiso 1 1 calc R U . . .
H12H H 0.549673 -0.037861 0.582942 0.337 Uiso 1 1 calc R U . . .
C122 C 0.4881(4) 0.0279(5) 0.5691(3) 0.324(4) Uani 1 1 d D U . . .
C123 C 0.4834(5) 0.0282(8) 0.5396(2) 0.341(4) Uani 1 1 d D U . . .
H123 H 0.512012 0.020190 0.530136 0.409 Uiso 1 1 calc R U . . .
C124 C 0.4361(5) 0.0405(8) 0.5239(2) 0.350(4) Uani 1 1 d D U . . .
H124 H 0.432900 0.041072 0.504074 0.420 Uiso 1 1 calc R U . . .
C125 C 0.3936(5) 0.0519(6) 0.5383(3) 0.343(4) Uani 1 1 d D U . . .
C126 C 0.3981(4) 0.0518(8) 0.5678(2) 0.339(4) Uani 1 1 d D U . . .
H126 H 0.369512 0.060045 0.577218 0.407 Uiso 1 1 calc R U . . .
C127 C 0.4453(4) 0.0392(8) 0.5835(2) 0.334(4) Uani 1 1 d D U . . .
H127 H 0.448400 0.038406 0.603353 0.400 Uiso 1 1 calc R U . . .
C128 C 0.3417(6) 0.0645(8) 0.5209(3) 0.333(4) Uani 1 1 d D U . . .
H12I H 0.332436 0.015564 0.511854 0.400 Uiso 1 1 calc R U . . .
H12J H 0.317785 0.073144 0.534725 0.400 Uiso 1 1 calc R U . . .
C129 C 0.3067(8) 0.1896(12) 0.5052(4) 0.294(4) Uani 1 1 d D U . . .
C130 C 0.2914(7) 0.2463(12) 0.4851(3) 0.255(5) Uani 1 1 d . U . . .
H130 H 0.287293 0.232967 0.465866 0.306 Uiso 1 1 calc R U . . .
C131 C 0.2821(6) 0.3212(11) 0.4924(2) 0.223(5) Uani 1 1 d . U . . .
C132 C 0.2983(3) 0.3437(6) 0.52065(15) 0.139(3) Uani 1 1 d . . . . .
H132 H 0.292288 0.393577 0.526578 0.166 Uiso 1 1 calc R U . . .
C133 C 0.3239(4) 0.2898(8) 0.54026(16) 0.150(4) Uani 1 1 d . . . . .
C134 C 0.3294(6) 0.2174(8) 0.5331(2) 0.211(6) Uani 1 1 d . . . . .
H134 H 0.347622 0.183851 0.545853 0.254 Uiso 1 1 calc R U . . .
C135 C 0.3354(4) 0.3209(8) 0.57056(18) 0.143(4) Uani 1 1 d . . . . .
C136 C 0.7464(4) 0.6231(9) 0.52741(17) 0.164(5) 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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.7473 0.5279 '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
_geom_angle_publ_flag
O17 Zn1 O10 85.6(2) . . ?
O17 Zn1 O2 90.2(3) . . ?
O10 Zn1 O2 88.8(2) . . ?
O17 Zn1 O35 175.7(3) . . ?
O10 Zn1 O35 91.0(2) . . ?
O2 Zn1 O35 87.2(3) . . ?
O17 Zn1 O38 96.8(2) . . ?
O10 Zn1 O38 176.7(2) . . ?
O2 Zn1 O38 88.9(2) . . ?
O35 Zn1 O38 86.57(18) . . ?
O17 Zn1 O9 102.7(2) . . ?
O10 Zn1 O9 101.2(2) . . ?
O2 Zn1 O9 164.2(2) . . ?
O35 Zn1 O9 80.4(2) . . ?
O38 Zn1 O9 80.55(18) . . ?
O17 Zn1 Zn2 137.70(15) . . ?
O10 Zn1 Zn2 78.68(19) . . ?
O2 Zn1 Zn2 127.99(18) . . ?
O35 Zn1 Zn2 43.51(15) . . ?
O38 Zn1 Zn2 100.90(16) . . ?
O9 Zn1 Zn2 44.29(11) . . ?
O17 Zn1 Zn4 79.62(19) . . ?
O10 Zn1 Zn4 137.26(19) . . ?
O2 Zn1 Zn4 130.70(15) . . ?
O35 Zn1 Zn4 104.65(17) . . ?
O38 Zn1 Zn4 45.70(13) . . ?
O9 Zn1 Zn4 45.32(10) . . ?
Zn2 Zn1 Zn4 85.85(5) . . ?
O12 Zn2 O11 82.0(3) . . ?
O12 Zn2 O35 169.1(2) . . ?
O11 Zn2 O35 91.2(3) . . ?
O12 Zn2 O36 94.5(3) . . ?
O11 Zn2 O36 172.8(2) . . ?
O35 Zn2 O36 91.3(2) . . ?
O12 Zn2 O9 104.4(2) . . ?
O11 Zn2 O9 102.4(3) . . ?
O35 Zn2 O9 85.3(2) . . ?
O36 Zn2 O9 84.5(2) . . ?
O12 Zn2 O4 86.0(2) . . ?
O11 Zn2 O4 85.7(3) . . ?
O35 Zn2 O4 85.0(2) . . ?
O36 Zn2 O4 87.8(2) . . ?
O9 Zn2 O4 167.52(17) . . ?
O12 Zn2 Zn1 140.77(19) . . ?
O11 Zn2 Zn1 77.9(2) . . ?
O35 Zn2 Zn1 44.18(15) . . ?
O36 Zn2 Zn1 108.46(14) . . ?
O9 Zn2 Zn1 49.23(18) . . ?
O4 Zn2 Zn1 125.18(19) . . ?
O12 Zn2 Zn3 79.2(2) . . ?
O11 Zn2 Zn3 138.48(19) . . ?
O35 Zn2 Zn3 111.34(14) . . ?
O36 Zn2 Zn3 45.87(15) . . ?
O9 Zn2 Zn3 48.67(18) . . ?
O4 Zn2 Zn3 129.0(2) . . ?
Zn1 Zn2 Zn3 94.14(4) . . ?
O13 Zn3 O14 87.2(2) . . ?
O13 Zn3 O6 90.8(2) . . ?
O14 Zn3 O6 89.6(2) . . ?
O13 Zn3 O37 177.5(3) . . ?
O14 Zn3 O37 92.3(2) . . ?
O6 Zn3 O37 86.8(2) . . ?
O13 Zn3 O36 93.7(2) . . ?
O14 Zn3 O36 176.3(3) . . ?
O6 Zn3 O36 86.8(2) . . ?
O37 Zn3 O36 86.63(17) . . ?
O13 Zn3 O9 101.5(2) . . ?
O14 Zn3 O9 104.0(2) . . ?
O6 Zn3 O9 161.98(19) . . ?
O37 Zn3 O9 80.97(19) . . ?
O36 Zn3 O9 79.3(2) . . ?
O13 Zn3 Zn4 138.11(19) . . ?
O14 Zn3 Zn4 79.61(19) . . ?
O6 Zn3 Zn4 128.25(14) . . ?
O37 Zn3 Zn4 44.00(14) . . ?
O36 Zn3 Zn4 101.97(16) . . ?
O9 Zn3 Zn4 45.68(10) . . ?
O13 Zn3 Zn2 78.59(19) . . ?
O14 Zn3 Zn2 139.52(18) . . ?
O6 Zn3 Zn2 127.87(16) . . ?
O37 Zn3 Zn2 103.29(16) . . ?
O36 Zn3 Zn2 44.17(17) . . ?
O9 Zn3 Zn2 44.27(11) . . ?
Zn4 Zn3 Zn2 86.15(5) . . ?
O16 Zn4 O15 83.1(3) . . ?
O16 Zn4 O37 173.5(2) . . ?
O15 Zn4 O37 92.4(2) . . ?
O16 Zn4 O8 89.2(2) . . ?
O15 Zn4 O8 88.7(2) . . ?
O37 Zn4 O8 86.04(19) . . ?
O16 Zn4 O9 102.0(2) . . ?
O15 Zn4 O9 102.3(2) . . ?
O37 Zn4 O9 83.4(2) . . ?
O8 Zn4 O9 165.04(17) . . ?
O16 Zn4 O38 95.0(2) . . ?
O15 Zn4 O38 175.2(2) . . ?
O37 Zn4 O38 89.2(2) . . ?
O8 Zn4 O38 86.90(17) . . ?
O9 Zn4 O38 82.36(18) . . ?
O16 Zn4 Zn3 138.56(15) . . ?
O15 Zn4 Zn3 77.58(19) . . ?
O37 Zn4 Zn3 43.86(11) . . ?
O8 Zn4 Zn3 126.16(17) . . ?
O9 Zn4 Zn3 48.66(18) . . ?
O38 Zn4 Zn3 106.59(14) . . ?
O16 Zn4 Zn1 77.17(19) . . ?
O15 Zn4 Zn1 138.67(16) . . ?
O37 Zn4 Zn1 109.20(14) . . ?
O8 Zn4 Zn1 126.41(16) . . ?
O9 Zn4 Zn1 48.78(17) . . ?
O38 Zn4 Zn1 44.38(12) . . ?
Zn3 Zn4 Zn1 93.86(4) . . ?
O29 Zn5 O28 84.4(3) 3_666 . ?
O29 Zn5 O42 178.6(3) 3_666 . ?
O28 Zn5 O42 94.2(2) . . ?
O29 Zn5 O39 93.1(2) 3_666 . ?
O28 Zn5 O39 173.7(3) . . ?
O42 Zn5 O39 88.2(2) . . ?
O29 Zn5 O19 90.2(3) 3_666 . ?
O28 Zn5 O19 89.4(3) . . ?
O42 Zn5 O19 89.7(3) . . ?
O39 Zn5 O19 84.8(3) . . ?
O29 Zn5 O26 100.5(3) 3_666 . ?
O28 Zn5 O26 105.2(3) . . ?
O42 Zn5 O26 80.0(3) . . ?
O39 Zn5 O26 81.0(2) . . ?
O19 Zn5 O26 162.6(2) . . ?
O29 Zn5 Zn8 134.4(2) 3_666 . ?
O28 Zn5 Zn8 79.6(2) . . ?
O42 Zn5 Zn8 45.19(19) . . ?
O39 Zn5 Zn8 106.17(19) . . ?
O19 Zn5 Zn8 131.59(15) . . ?
O26 Zn5 Zn8 45.38(12) . . ?
O29 Zn5 Zn6 79.7(2) 3_666 . ?
O28 Zn5 Zn6 141.1(2) . . ?
O42 Zn5 Zn6 101.5(2) . . ?
O39 Zn5 Zn6 43.39(19) . . ?
O19 Zn5 Zn6 125.60(17) . . ?
O26 Zn5 Zn6 44.80(12) . . ?
Zn8 Zn5 Zn6 86.69(6) . . ?
O31 Zn6 O30 81.1(3) . 3_666 ?
O31 Zn6 O39 169.4(2) . . ?
O30 Zn6 O39 92.3(3) 3_666 . ?
O31 Zn6 O40 96.6(3) . . ?
O30 Zn6 O40 174.9(3) 3_666 . ?
O39 Zn6 O40 89.4(3) . . ?
O31 Zn6 O26 105.3(3) . . ?
O30 Zn6 O26 100.3(3) 3_666 . ?
O39 Zn6 O26 83.9(3) . . ?
O40 Zn6 O26 84.7(2) . . ?
O31 Zn6 O21 86.2(3) . . ?
O30 Zn6 O21 88.1(2) 3_666 . ?
O39 Zn6 O21 85.3(2) . . ?
O40 Zn6 O21 87.2(2) . . ?
O26 Zn6 O21 166.6(2) . . ?
O31 Zn6 Zn7 79.8(2) . . ?
O30 Zn6 Zn7 137.94(19) 3_666 . ?
O39 Zn6 Zn7 110.44(14) . . ?
O40 Zn6 Zn7 45.27(14) . . ?
O26 Zn6 Zn7 50.5(2) . . ?
O21 Zn6 Zn7 127.4(2) . . ?
O31 Zn6 Zn5 140.3(2) . . ?
O30 Zn6 Zn5 78.1(2) 3_666 . ?
O39 Zn6 Zn5 44.42(16) . . ?
O40 Zn6 Zn5 106.35(18) . . ?
O26 Zn6 Zn5 47.1(2) . . ?
O21 Zn6 Zn5 126.1(2) . . ?
Zn7 Zn6 Zn5 93.60(5) . . ?
O33 Zn7 O32 83.7(3) . . ?
O33 Zn7 O23 90.6(3) . . ?
O32 Zn7 O23 90.4(3) . . ?
O33 Zn7 O41 93.0(2) . . ?
O32 Zn7 O41 175.3(3) . . ?
O23 Zn7 O41 86.2(3) . . ?
O33 Zn7 O40 178.2(3) . . ?
O32 Zn7 O40 95.0(2) . . ?
O23 Zn7 O40 88.1(3) . . ?
O41 Zn7 O40 88.2(2) . . ?
O33 Zn7 O26 101.8(3) . . ?
O32 Zn7 O26 104.0(2) . . ?
O23 Zn7 O26 161.8(3) . . ?
O41 Zn7 O26 80.0(3) . . ?
O40 Zn7 O26 79.7(2) . . ?
O33 Zn7 Zn6 136.00(18) . . ?
O32 Zn7 Zn6 79.7(2) . . ?
O23 Zn7 Zn6 129.67(16) . . ?
O41 Zn7 Zn6 105.0(2) . . ?
O40 Zn7 Zn6 44.70(15) . . ?
O26 Zn7 Zn6 45.19(12) . . ?
O33 Zn7 Zn8 79.2(2) . . ?
O32 Zn7 Zn8 138.4(2) . . ?
O23 Zn7 Zn8 127.18(19) . . ?
O41 Zn7 Zn8 43.60(19) . . ?
O40 Zn7 Zn8 102.5(2) . . ?
O26 Zn7 Zn8 44.67(11) . . ?
Zn6 Zn7 Zn8 86.71(6) . . ?
O27 Zn8 O34 81.6(3) . . ?
O27 Zn8 O41 172.7(2) . . ?
O34 Zn8 O41 94.0(3) . . ?
O27 Zn8 O25 87.6(3) . . ?
O34 Zn8 O25 90.5(2) . . ?
O41 Zn8 O25 86.7(3) . . ?
O27 Zn8 O42 96.7(3) . . ?
O34 Zn8 O42 175.7(2) . . ?
O41 Zn8 O42 87.2(3) . . ?
O25 Zn8 O42 85.5(2) . . ?
O27 Zn8 O26 102.0(2) . . ?
O34 Zn8 O26 102.9(3) . . ?
O41 Zn8 O26 84.5(2) . . ?
O25 Zn8 O26 164.4(2) . . ?
O42 Zn8 O26 81.3(2) . . ?
O27 Zn8 Zn5 78.5(2) . . ?
O34 Zn8 Zn5 138.21(16) . . ?
O41 Zn8 Zn5 108.45(16) . . ?
O25 Zn8 Zn5 124.7(2) . . ?
O42 Zn8 Zn5 44.64(14) . . ?
O26 Zn8 Zn5 47.5(2) . . ?
O27 Zn8 Zn7 139.54(19) . . ?
O34 Zn8 Zn7 79.1(2) . . ?
O41 Zn8 Zn7 43.99(15) . . ?
O25 Zn8 Zn7 127.6(3) . . ?
O42 Zn8 Zn7 104.5(2) . . ?
O26 Zn8 Zn7 49.5(2) . . ?
Zn5 Zn8 Zn7 92.93(5) . . ?
O1 S1 O2 112.6(6) . . ?
O1 S1 C7 109.5(4) . . ?
O2 S1 C7 108.3(4) . . ?
O1 S1 C20 110.5(5) . . ?
O2 S1 C20 109.8(4) . . ?
C7 S1 C20 105.9(5) . . ?
O3 S2 O4 115.1(4) . . ?
O3 S2 C18 108.4(4) . . ?
O4 S2 C18 109.5(4) . . ?
O3 S2 C31 107.9(5) . . ?
O4 S2 C31 110.4(4) . . ?
C18 S2 C31 105.0(4) . . ?
O5 S3 O6 117.2(4) . . ?
O5 S3 C29 108.5(5) . . ?
O6 S3 C29 108.8(4) . . ?
O5 S3 C42 107.2(4) . . ?
O6 S3 C42 108.9(4) . . ?
C29 S3 C42 105.7(5) . . ?
O7 S4 O8 115.2(3) . . ?
O7 S4 C9 106.7(3) . . ?
O8 S4 C9 108.8(4) . . ?
O7 S4 C40 107.8(4) . . ?
O8 S4 C40 110.6(3) . . ?
C9 S4 C40 107.5(4) . . ?
O19 S5 O18 115.7(6) . . ?
O19 S5 C64 110.2(5) . . ?
O18 S5 C64 108.6(6) . . ?
O19 S5 C51 107.0(4) . . ?
O18 S5 C51 108.6(6) . . ?
C64 S5 C51 106.4(6) . . ?
O20 S6 O21 115.5(3) . . ?
O20 S6 C62 107.2(5) . . ?
O21 S6 C62 107.8(5) . . ?
O20 S6 C75 108.4(5) . . ?
O21 S6 C75 110.2(4) . . ?
C62 S6 C75 107.4(5) . . ?
O23 S7 O22 115.5(6) . . ?
O23 S7 C73 108.2(4) . . ?
O22 S7 C73 107.9(5) . . ?
O23 S7 C86 106.9(5) . . ?
O22 S7 C86 109.9(5) . . ?
C73 S7 C86 108.2(6) . . ?
O24 S8 O25 114.4(4) . . ?
O24 S8 C84 107.2(6) . . ?
O25 S8 C84 111.7(5) . . ?
O24 S8 C53 107.6(5) . . ?
O25 S8 C53 108.2(5) . . ?
C84 S8 C53 107.4(5) . . ?
S1 O2 Zn1 119.5(5) . . ?
S2 O4 Zn2 119.8(3) . . ?
S3 O6 Zn3 123.3(4) . . ?
S4 O8 Zn4 120.3(3) . . ?
Zn2 O9 Zn4 149.3(2) . . ?
Zn2 O9 Zn3 87.1(2) . . ?
Zn4 O9 Zn3 85.7(2) . . ?
Zn2 O9 Zn1 86.5(2) . . ?
Zn4 O9 Zn1 85.90(18) . . ?
Zn3 O9 Zn1 151.6(2) . . ?
C111 O10 Zn1 131.5(8) . . ?
C111 O11 Zn2 128.9(6) . . ?
C135 O12 Zn2 127.5(6) . . ?
C135 O13 Zn3 128.3(7) . . ?
C120 O14 Zn3 128.0(7) . . ?
C120 O15 Zn4 131.0(6) . . ?
C89 O16 Zn4 131.8(6) . . ?
C89 O17 Zn1 127.1(7) . . ?
S5 O19 Zn5 120.4(5) . . ?
S6 O21 Zn6 121.6(3) . . ?
S7 O23 Zn7 122.0(6) . . ?
S8 O25 Zn8 120.5(3) . . ?
Zn6 O26 Zn8 151.1(3) . . ?
Zn6 O26 Zn5 88.1(2) . . ?
Zn8 O26 Zn5 87.2(3) . . ?
Zn6 O26 Zn7 84.3(2) . . ?
Zn8 O26 Zn7 85.8(2) . . ?
Zn5 O26 Zn7 150.2(3) . . ?
C113 O27 Zn8 130.2(6) . . ?
C113 O28 Zn5 125.1(7) . . ?
C112 O29 Zn5 127.1(8) . 3_666 ?
C112 O30 Zn6 128.4(7) . 3_666 ?
C136 O31 Zn6 127.5(6) . . ?
C136 O32 Zn7 125.4(9) . . ?
C96 O33 Zn7 127.9(7) . . ?
C96 O34 Zn8 128.5(6) . . ?
C92 N1 C97 127.2(11) . . ?
C92 N1 H1 116.4 . . ?
C97 N1 H1 116.4 . . ?
C104 N2 C105 122.9(14) . . ?
C104 N2 H2 118.6 . . ?
C105 N2 H2 118.6 . . ?
C116 N3 C121 120.9(11) . . ?
C116 N3 H3 119.5 . . ?
C121 N3 H3 119.5 . . ?
C129 N4 C128 119.6(17) . . ?
C129 N4 H4 120.2 . . ?
C128 N4 H4 120.2 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C1' H1'A 109.5 . . ?
C4 C1' H1'B 109.5 . . ?
H1'A C1' H1'B 109.5 . . ?
C4 C1' H1'C 109.5 . . ?
H1'A C1' H1'C 109.5 . . ?
H1'B C1' H1'C 109.5 . . ?
C4 C2' H2'A 109.5 . . ?
C4 C2' H2'B 109.5 . . ?
H2'A C2' H2'B 109.5 . . ?
C4 C2' H2'C 109.5 . . ?
H2'A C2' H2'C 109.5 . . ?
H2'B C2' H2'C 109.5 . . ?
C4 C3' H3'A 109.5 . . ?
C4 C3' H3'B 109.5 . . ?
H3'A C3' H3'B 109.5 . . ?
C4 C3' H3'C 109.5 . . ?
H3'A C3' H3'C 109.5 . . ?
H3'B C3' H3'C 109.5 . . ?
C2' C4 C3' 110.7(7) . . ?
C2' C4 C1' 110.7(7) . . ?
C3' C4 C1' 109.1(7) . . ?
C2' C4 C5 107.6(9) . . ?
C2 C4 C5 111.0(9) . . ?
C3' C4 C5 107.8(10) . . ?
C1' C4 C5 110.9(11) . . ?
C2 C4 C1 109.8(7) . . ?
C5 C4 C1 111.8(9) . . ?
C2 C4 C3 109.5(7) . . ?
C5 C4 C3 106.0(10) . . ?
C1 C4 C3 108.6(6) . . ?
C10 C5 C6 116.2(7) . . ?
C10 C5 C4 122.8(9) . . ?
C6 C5 C4 120.9(9) . . ?
C5 C6 C7 119.3(9) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C8 C7 C6 124.9(8) . . ?
C8 C7 S1 122.4(6) . . ?
C6 C7 S1 112.7(8) . . ?
O38 C8 C7 123.6(7) . . ?
O38 C8 C9 121.6(8) . . ?
C7 C8 C9 114.8(6) . . ?
C10 C9 C8 117.7(8) . . ?
C10 C9 S4 119.4(7) . . ?
C8 C9 S4 123.0(5) . . ?
C5 C10 C9 126.9(8) . . ?
C5 C10 H10 116.6 . . ?
C9 C10 H10 116.6 . . ?
C15 C12 H12A 109.5 . . ?
C15 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C15 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 H13A 109.5 . . ?
C15 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C15 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C12' H12D 109.5 . . ?
C15 C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
C15 C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
C15 C13' H13D 109.5 . . ?
C15 C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
C15 C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C15 C14' H14D 109.5 . . ?
C15 C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C15 C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C12' C15 C13' 109.6(8) . . ?
C13 C15 C16 110.3(8) . . ?
C12' C15 C16 110.7(8) . . ?
C13' C15 C16 110.8(8) . . ?
C13 C15 C14 109.4(8) . . ?
C16 C15 C14 109.8(8) . . ?
C13 C15 C12 108.9(8) . . ?
C16 C15 C12 110.1(8) . . ?
C14 C15 C12 108.3(8) . . ?
C12' C15 C14' 108.6(8) . . ?
C13' C15 C14' 108.2(8) . . ?
C16 C15 C14' 108.9(8) . . ?
C21 C16 C17 116.9(9) . . ?
C21 C16 C15 121.3(7) . . ?
C17 C16 C15 121.8(7) . . ?
C18 C17 C16 122.3(9) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C17 C18 C19 122.6(9) . . ?
C17 C18 S2 113.8(7) . . ?
C19 C18 S2 123.6(6) . . ?
O35 C19 C18 123.2(7) . . ?
O35 C19 C20 123.2(8) . . ?
C18 C19 C20 113.5(8) . . ?
C21 C20 C19 124.0(9) . . ?
C21 C20 S1 112.2(7) . . ?
C19 C20 S1 123.7(6) . . ?
C20 C21 C16 120.7(9) . . ?
C20 C21 H21 119.6 . . ?
C16 C21 H21 119.6 . . ?
C26 C23 H23A 109.5 . . ?
C26 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C26 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C24 H24A 109.5 . . ?
C26 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C26 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C23' H23D 109.5 . . ?
C26 C23' H23E 109.5 . . ?
H23D C23' H23E 109.5 . . ?
C26 C23' H23F 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
C26 C24' H24D 109.5 . . ?
C26 C24' H24E 109.5 . . ?
H24D C24' H24E 109.5 . . ?
C26 C24' H24F 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
C26 C25' H25D 109.5 . . ?
C26 C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
C26 C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
C27 C26 C23 116(2) . . ?
C27 C26 C25' 110.8(19) . . ?
C27 C26 C25 108(2) . . ?
C23 C26 C25 109.5(9) . . ?
C27 C26 C23' 112(2) . . ?
C25' C26 C23' 109.4(9) . . ?
C27 C26 C24' 106.8(19) . . ?
C25' C26 C24' 109.2(9) . . ?
C23' C26 C24' 108.9(9) . . ?
C27 C26 C24 105.8(18) . . ?
C23 C26 C24 109.1(9) . . ?
C25 C26 C24 108.8(9) . . ?
C32 C27 C28 118.5(10) . . ?
C32 C27 C26 123.2(13) . . ?
C28 C27 C26 118.2(14) . . ?
C29 C28 C27 118.0(12) . . ?
C29 C28 H28 121.0 . . ?
C27 C28 H28 121.0 . . ?
C28 C29 C30 120.9(10) . . ?
C28 C29 S3 115.5(10) . . ?
C30 C29 S3 123.6(7) . . ?
O36 C30 C31 123.0(12) . . ?
O36 C30 C29 121.5(8) . . ?
C31 C30 C29 115.5(10) . . ?
C32 C31 C30 123.7(12) . . ?
C32 C31 S2 114.8(9) . . ?
C30 C31 S2 121.5(9) . . ?
C31 C32 C27 123.2(12) . . ?
C31 C32 H32 118.4 . . ?
C27 C32 H32 118.4 . . ?
C37 C34 H34A 109.5 . . ?
C37 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C37 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37 C35 H35A 109.5 . . ?
C37 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C37 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 C34' H34D 109.5 . . ?
C37 C34' H34E 109.5 . . ?
H34D C34' H34E 109.5 . . ?
C37 C34' H34F 109.5 . . ?
H34D C34' H34F 109.5 . . ?
H34E C34' H34F 109.5 . . ?
C37 C35' H35D 109.5 . . ?
C37 C35' H35E 109.5 . . ?
H35D C35' H35E 109.5 . . ?
C37 C35' H35F 109.5 . . ?
H35D C35' H35F 109.5 . . ?
H35E C35' H35F 109.5 . . ?
C37 C36' H36D 109.5 . . ?
C37 C36' H36E 109.5 . . ?
H36D C36' H36E 109.5 . . ?
C37 C36' H36F 109.5 . . ?
H36D C36' H36F 109.5 . . ?
H36E C36' H36F 109.5 . . ?
C35 C37 C36 110.7(8) . . ?
C35 C37 C34 111.0(8) . . ?
C36 C37 C34 108.7(8) . . ?
C35' C37 C36' 110.8(9) . . ?
C35' C37 C34' 110.8(8) . . ?
C36' C37 C34' 108.5(8) . . ?
C35' C37 C38 116.3(16) . . ?
C35 C37 C38 115.1(14) . . ?
C36 C37 C38 103.7(14) . . ?
C34 C37 C38 107.2(14) . . ?
C36' C37 C38 109.5(14) . . ?
C34' C37 C38 100.1(11) . . ?
C41 O37 Zn3 131.4(5) . . ?
C41 O37 Zn4 136.4(5) . . ?
Zn3 O37 Zn4 92.14(17) . . ?
C30 O36 Zn2 133.8(6) . . ?
C30 O36 Zn3 131.6(7) . . ?
Zn2 O36 Zn3 90.0(2) . . ?
C19 O35 Zn2 134.1(6) . . ?
C19 O35 Zn1 133.5(5) . . ?
Zn2 O35 Zn1 92.3(2) . . ?
C39 C38 C43 118.7(8) . . ?
C39 C38 C37 120.2(9) . . ?
C43 C38 C37 121.0(10) . . ?
C8 O38 Zn1 130.8(6) . . ?
C8 O38 Zn4 132.2(5) . . ?
Zn1 O38 Zn4 89.92(14) . . ?
C38 C39 C40 122.1(8) . . ?
C38 C39 H39 119.0 . . ?
C40 C39 H39 119.0 . . ?
C63 O39 Zn6 131.2(7) . . ?
C63 O39 Zn5 136.6(7) . . ?
Zn6 O39 Zn5 92.2(2) . . ?
C39 C40 C41 120.7(9) . . ?
C39 C40 S4 114.1(6) . . ?
C41 C40 S4 124.7(6) . . ?
C74 O40 Zn6 133.5(5) . . ?
C74 O40 Zn7 131.2(7) . . ?
Zn6 O40 Zn7 90.03(19) . . ?
O37 C41 C42 126.2(7) . . ?
O37 C41 C40 119.6(8) . . ?
C42 C41 C40 114.2(7) . . ?
C85 O41 Zn8 134.7(8) . . ?
C85 O41 Zn7 132.9(8) . . ?
Zn8 O41 Zn7 92.41(18) . . ?
C41 C42 C43 124.7(8) . . ?
C41 C42 S3 123.0(5) . . ?
C43 C42 S3 112.2(8) . . ?
C52 O42 Zn5 131.7(8) . . ?
C52 O42 Zn8 132.6(6) . . ?
Zn5 O42 Zn8 90.2(2) . . ?
C42 C43 C38 119.4(10) . . ?
C42 C43 H43 120.3 . . ?
C38 C43 H43 120.3 . . ?
C48 C45 H45A 109.5 . . ?
C48 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C48 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C48 C46 H46A 109.5 . . ?
C48 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C48 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C48 C45' H45D 109.5 . . ?
C48 C45' H45E 109.5 . . ?
H45D C45' H45E 109.5 . . ?
C48 C45' H45F 109.5 . . ?
H45D C45' H45F 109.5 . . ?
H45E C45' H45F 109.5 . . ?
C48 C46' H46D 109.5 . . ?
C48 C46' H46E 109.5 . . ?
H46D C46' H46E 109.5 . . ?
C48 C46' H46F 109.5 . . ?
H46D C46' H46F 109.5 . . ?
H46E C46' H46F 109.5 . . ?
C48 C47' H47D 109.5 . . ?
C48 C47' H47E 109.5 . . ?
H47D C47' H47E 109.5 . . ?
C48 C47' H47F 109.5 . . ?
H47D C47' H47F 109.5 . . ?
H47E C47' H47F 109.5 . . ?
C46 C48 C49 113.2(12) . . ?
C49 C48 C47' 104.9(13) . . ?
C49 C48 C46' 115.0(13) . . ?
C47' C48 C46' 108.1(8) . . ?
C49 C48 C45' 112.9(13) . . ?
C47' C48 C45' 107.7(8) . . ?
C46' C48 C45' 107.9(8) . . ?
C46 C48 C45 109.0(8) . . ?
C49 C48 C45 108.1(14) . . ?
C46 C48 C47 108.4(7) . . ?
C49 C48 C47 111.6(12) . . ?
C45 C48 C47 106.2(8) . . ?
C50 C49 C54 116.1(9) . . ?
C50 C49 C48 124.8(12) . . ?
C54 C49 C48 118.9(10) . . ?
C49 C50 C51 120.3(12) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C52 C51 C50 125.4(9) . . ?
C52 C51 S5 124.1(7) . . ?
C50 C51 S5 110.5(10) . . ?
O42 C52 C53 127.0(11) . . ?
O42 C52 C51 122.5(8) . . ?
C53 C52 C51 110.5(9) . . ?
C52 C53 C54 124.0(11) . . ?
C52 C53 S8 118.9(9) . . ?
C54 C53 S8 116.4(7) . . ?
C49 C54 C53 123.4(9) . . ?
C49 C54 H54 118.3 . . ?
C53 C54 H54 118.3 . . ?
C59 C56 H56A 109.5 . . ?
C59 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C59 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C59 C57 H57A 109.5 . . ?
C59 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C59 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C59 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C59 C56' H56D 109.5 . . ?
C59 C56' H56E 109.5 . . ?
H56D C56' H56E 109.5 . . ?
C59 C56' H56F 109.5 . . ?
H56D C56' H56F 109.5 . . ?
H56E C56' H56F 109.5 . . ?
C59 C57' H57D 109.5 . . ?
C59 C57' H57E 109.5 . . ?
H57D C57' H57E 109.5 . . ?
C59 C57' H57F 109.5 . . ?
H57D C57' H57F 109.5 . . ?
H57E C57' H57F 109.5 . . ?
C59 C58' H58D 109.5 . . ?
C59 C58' H58E 109.5 . . ?
H58D C58' H58E 109.5 . . ?
C59 C58' H58F 109.5 . . ?
H58D C58' H58F 109.5 . . ?
H58E C58' H58F 109.5 . . ?
C58' C59 C60 108.2(14) . . ?
C58 C59 C60 109.9(13) . . ?
C58 C59 C57 110.7(9) . . ?
C60 C59 C57 109.6(16) . . ?
C58 C59 C56 110.7(8) . . ?
C60 C59 C56 106.5(13) . . ?
C57 C59 C56 109.5(8) . . ?
C58' C59 C57' 110.9(8) . . ?
C60 C59 C57' 105.3(14) . . ?
C58' C59 C56' 110.3(8) . . ?
C60 C59 C56' 113.7(13) . . ?
C57' C59 C56' 108.4(8) . . ?
C61 C60 C65 114.4(9) . . ?
C61 C60 C59 123.4(12) . . ?
C65 C60 C59 122.2(13) . . ?
C60 C61 C62 124.0(10) . . ?
C60 C61 H61 118.0 . . ?
C62 C61 H61 118.0 . . ?
C63 C62 C61 120.1(10) . . ?
C63 C62 S6 124.3(8) . . ?
C61 C62 S6 115.2(8) . . ?
O39 C63 C62 125.2(11) . . ?
O39 C63 C64 119.8(9) . . ?
C62 C63 C64 114.9(9) . . ?
C65 C64 C63 119.5(10) . . ?
C65 C64 S5 116.3(10) . . ?
C63 C64 S5 124.2(7) . . ?
C60 C65 C64 126.7(12) . . ?
C60 C65 H65 116.6 . . ?
C64 C65 H65 116.6 . . ?
C70 C67 H67A 109.5 . . ?
C70 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C70 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C70 C68 H68A 109.5 . . ?
C70 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C70 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C70 C67' H67D 109.5 . . ?
C70 C67' H67E 109.5 . . ?
H67D C67' H67E 109.5 . . ?
C70 C67' H67F 109.5 . . ?
H67D C67' H67F 109.5 . . ?
H67E C67' H67F 109.5 . . ?
C70 C68' H68D 109.5 . . ?
C70 C68' H68E 109.5 . . ?
H68D C68' H68E 109.5 . . ?
C70 C68' H68F 109.5 . . ?
H68D C68' H68F 109.5 . . ?
H68E C68' H68F 109.5 . . ?
C70 C69' H69D 109.5 . . ?
C70 C69' H69E 109.5 . . ?
H69D C69' H69E 109.5 . . ?
C70 C69' H69F 109.5 . . ?
H69D C69' H69F 109.5 . . ?
H69E C69' H69F 109.5 . . ?
C69' C70 C68' 110.7(9) . . ?
C69 C70 C68 109.9(9) . . ?
C69' C70 C71 106.1(14) . . ?
C68' C70 C71 109.7(16) . . ?
C69 C70 C71 116.9(17) . . ?
C68 C70 C71 98.8(15) . . ?
C69' C70 C67' 109.3(9) . . ?
C68' C70 C67' 109.3(9) . . ?
C71 C70 C67' 111.7(15) . . ?
C69 C70 C67 109.0(9) . . ?
C68 C70 C67 108.8(9) . . ?
C71 C70 C67 112.8(13) . . ?
C72 C71 C76 114.8(10) . . ?
C72 C71 C70 121.2(13) . . ?
C76 C71 C70 123.6(10) . . ?
C71 C72 C73 124.6(12) . . ?
C71 C72 H72 117.7 . . ?
C73 C72 H72 117.7 . . ?
C72 C73 C74 121.6(9) . . ?
C72 C73 S7 115.6(9) . . ?
C74 C73 S7 122.8(7) . . ?
O40 C74 C73 123.0(8) . . ?
O40 C74 C75 123.1(9) . . ?
C73 C74 C75 113.7(9) . . ?
C76 C75 C74 122.7(10) . . ?
C76 C75 S6 115.8(7) . . ?
C74 C75 S6 121.1(8) . . ?
C71 C76 C75 122.5(9) . . ?
C71 C76 H76 118.7 . . ?
C75 C76 H76 118.7 . . ?
C81 C78 H78A 109.5 . . ?
C81 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C81 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C81 C79 H79A 109.5 . . ?
C81 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C81 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C81 C80 H80A 109.5 . . ?
C81 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C81 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C81 C78' H78D 109.5 . . ?
C81 C78' H78E 109.5 . . ?
H78D C78' H78E 109.5 . . ?
C81 C78' H78F 109.5 . . ?
H78D C78' H78F 109.5 . . ?
H78E C78' H78F 109.5 . . ?
C81 C79' H79D 109.5 . . ?
C81 C79' H79E 109.5 . . ?
H79D C79' H79E 109.5 . . ?
C81 C79' H79F 109.5 . . ?
H79D C79' H79F 109.5 . . ?
H79E C79' H79F 109.5 . . ?
C81 C80' H80D 109.5 . . ?
C81 C80' H80E 109.5 . . ?
H80D C80' H80E 109.5 . . ?
C81 C80' H80F 109.5 . . ?
H80D C80' H80F 109.5 . . ?
H80E C80' H80F 109.5 . . ?
C82 C81 C79' 111.0(15) . . ?
C82 C81 C78' 110.1(16) . . ?
C79' C81 C78' 109.2(8) . . ?
C82 C81 C78 114.0(16) . . ?
C82 C81 C79 109.9(16) . . ?
C78 C81 C79 108.6(8) . . ?
C82 C81 C80' 108.6(15) . . ?
C79' C81 C80' 109.0(8) . . ?
C78' C81 C80' 108.8(8) . . ?
C82 C81 C80 107.3(15) . . ?
C78 C81 C80 108.6(8) . . ?
C79 C81 C80 108.3(8) . . ?
C83 C82 C87 115.0(10) . . ?
C83 C82 C81 121.1(16) . . ?
C87 C82 C81 123.9(16) . . ?
C82 C83 C84 126.8(15) . . ?
C82 C83 H83 116.6 . . ?
C84 C83 H83 116.6 . . ?
C83 C84 C85 120.5(14) . . ?
C83 C84 S8 117.2(11) . . ?
C85 C84 S8 122.2(8) . . ?
O41 C85 C86 122.9(11) . . ?
O41 C85 C84 123.5(12) . . ?
C86 C85 C84 113.5(9) . . ?
C85 C86 C87 121.7(12) . . ?
C85 C86 S7 125.8(7) . . ?
C87 C86 S7 112.5(12) . . ?
C82 C87 C86 122.3(15) . . ?
C82 C87 H87 118.8 . . ?
C86 C87 H87 118.8 . . ?
O16 C89 O17 124.1(9) . . ?
O16 C89 C90 117.6(7) . . ?
O17 C89 C90 118.2(8) . . ?
C95 C90 C91 120.9(5) . . ?
C95 C90 C89 120.0(6) . . ?
C91 C90 C89 119.1(6) . . ?
C90 C91 C92 119.9(5) . . ?
C90 C91 H91 120.0 . . ?
C92 C91 H91 120.0 . . ?
N1 C92 C91 119.1(9) . . ?
N1 C92 C93 121.6(9) . . ?
C91 C92 C93 119.2(5) . . ?
C94 C93 C92 120.4(5) . . ?
C94 C93 H93 119.8 . . ?
C92 C93 H93 119.8 . . ?
C95 C94 C93 120.0(5) . . ?
C95 C94 C96 120.0(6) . . ?
C93 C94 C96 120.0(6) . . ?
C90 C95 C94 119.5(5) . . ?
C90 C95 H95 120.3 . . ?
C94 C95 H95 120.3 . . ?
O34 C96 O33 125.2(10) . . ?
O34 C96 C94 119.4(7) . . ?
O33 C96 C94 115.0(8) . . ?
N1 C97 C98 136.5(13) . . ?
N1 C97 H97A 103.0 . . ?
C98 C97 H97A 103.0 . . ?
N1 C97 H97B 103.0 . . ?
C98 C97 H97B 103.0 . . ?
H97A C97 H97B 105.1 . . ?
C99 C98 C103 119.5(6) . . ?
C99 C98 C97 124.0(13) . . ?
C103 C98 C97 116.5(13) . . ?
C100 C99 C98 121.0(6) . . ?
C100 C99 H99 119.5 . . ?
C98 C99 H99 119.5 . . ?
C99 C100 C101 120.0(6) . . ?
C99 C100 H100 120.0 . . ?
C101 C100 H100 120.0 . . ?
C102 C101 C100 119.3(6) . . ?
C102 C101 C104 122.0(13) . . ?
C100 C101 C104 118.8(13) . . ?
C103 C102 C101 120.7(6) . . ?
C103 C102 H102 119.6 . . ?
C101 C102 H102 119.6 . . ?
C102 C103 C98 119.6(6) . . ?
C102 C103 H103 120.2 . . ?
C98 C103 H103 120.2 . . ?
N2 C104 C101 108.3(14) . . ?
N2 C104 H10A 110.0 . . ?
C101 C104 H10A 110.0 . . ?
N2 C104 H10B 110.0 . . ?
C101 C104 H10B 110.0 . . ?
H10A C104 H10B 108.4 . . ?
C106 C105 N2 130.5(17) . . ?
C106 C105 C110 108.4(16) . . ?
N2 C105 C110 121.1(14) . . ?
C107 C106 C105 129.8(18) . . ?
C107 C106 H106 115.1 . . ?
C105 C106 H106 115.1 . . ?
C106 C107 C108 118.5(11) . . ?
C106 C107 C112 126.1(14) . . ?
C108 C107 C112 115.4(12) . . ?
C109 C108 C107 121.1(11) . . ?
C109 C108 H108 119.4 . . ?
C107 C108 H108 119.4 . . ?
C110 C109 C108 116.0(12) . . ?
C110 C109 C111 118.6(11) . . ?
C108 C109 C111 125.4(12) . . ?
C109 C110 C105 126.2(12) . . ?
C109 C110 H110 116.9 . . ?
C105 C110 H110 116.9 . . ?
O10 C111 O11 122.8(11) . . ?
O10 C111 C109 126.0(13) . . ?
O11 C111 C109 111.0(9) . . ?
O30 C112 O29 126.6(10) . . ?
O30 C112 C107 116.9(10) . . ?
O29 C112 C107 116.1(12) . . ?
O27 C113 O28 125.9(10) . . ?
O27 C113 C114 118.6(8) . . ?
O28 C113 C114 115.1(8) . . ?
C115 C114 C119 118.7(5) . . ?
C115 C114 C113 120.9(6) . . ?
C119 C114 C113 120.5(6) . . ?
C116 C115 C114 120.9(5) . . ?
C116 C115 H115 119.6 . . ?
C114 C115 H115 119.6 . . ?
N3 C116 C115 119.0(9) . . ?
N3 C116 C117 120.2(9) . . ?
C115 C116 C117 120.7(5) . . ?
C116 C117 C118 118.6(5) . . ?
C116 C117 H117 120.7 . . ?
C118 C117 H117 120.7 . . ?
C119 C118 C117 120.8(5) . . ?
C119 C118 C120 118.1(8) . . ?
C117 C118 C120 121.1(8) . . ?
C118 C119 C114 120.4(5) . . ?
C118 C119 H119 119.8 . . ?
C114 C119 H119 119.8 . . ?
O15 C120 O14 123.6(10) . . ?
O15 C120 C118 118.8(9) . . ?
O14 C120 C118 117.6(11) . . ?
N3 C121 C122 121.0(9) . . ?
N3 C121 H12G 107.1 . . ?
C122 C121 H12G 107.1 . . ?
N3 C121 H12H 107.1 . . ?
C122 C121 H12H 107.1 . . ?
H12G C121 H12H 106.8 . . ?
C123 C122 C127 120.3(6) . . ?
C123 C122 C121 120.4(6) . . ?
C127 C122 C121 119.3(6) . . ?
C122 C123 C124 120.1(6) . . ?
C122 C123 H123 119.9 . . ?
C124 C123 H123 119.9 . . ?
C123 C124 C125 119.4(6) . . ?
C123 C124 H124 120.3 . . ?
C125 C124 H124 120.3 . . ?
C126 C125 C124 120.6(6) . . ?
C126 C125 C128 120.5(6) . . ?
C124 C125 C128 118.8(6) . . ?
C125 C126 C127 120.1(6) . . ?
C125 C126 H126 120.0 . . ?
C127 C126 H126 120.0 . . ?
C126 C127 C122 119.4(6) . . ?
C126 C127 H127 120.3 . . ?
C122 C127 H127 120.3 . . ?
N4 C128 C125 125.3(11) . . ?
N4 C128 H12I 106.0 . . ?
C125 C128 H12I 106.0 . . ?
N4 C128 H12J 106.0 . . ?
C125 C128 H12J 106.0 . . ?
H12I C128 H12J 106.3 . . ?
C130 C129 N4 123.8(17) . . ?
C130 C129 C134 115.5(17) . . ?
N4 C129 C134 109.2(17) . . ?
C129 C130 C131 123.2(14) . . ?
C129 C130 H130 118.4 . . ?
C131 C130 H130 118.4 . . ?
C130 C131 C132 117.2(14) . . ?
C130 C131 C136 123.5(12) . 3_666 ?
C132 C131 C136 119.2(14) . 3_666 ?
C133 C132 C131 119.9(11) . . ?
C133 C132 H132 120.1 . . ?
C131 C132 H132 120.1 . . ?
C134 C133 C132 121.3(9) . . ?
C134 C133 C135 124.3(11) . . ?
C132 C133 C135 113.6(11) . . ?
C133 C134 C129 120.1(14) . . ?
C133 C134 H134 119.9 . . ?
C129 C134 H134 119.9 . . ?
O12 C135 O13 126.3(9) . . ?
O12 C135 C133 119.5(10) . . ?
O13 C135 C133 114.1(12) . . ?
O31 C136 O32 127.3(12) . . ?
O31 C136 C131 118.3(9) . 3_666 ?
O32 C136 C131 114.3(13) . 3_666 ?
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 O17 2.008(6) . ?
Zn1 O10 2.018(5) . ?
Zn1 O2 2.094(6) . ?
Zn1 O35 2.100(6) . ?
Zn1 O38 2.118(5) . ?
Zn1 O9 2.284(7) . ?
Zn1 Zn2 3.0104(18) . ?
Zn1 Zn4 3.0288(18) . ?
Zn2 O12 2.011(6) . ?
Zn2 O11 2.057(8) . ?
Zn2 O35 2.074(5) . ?
Zn2 O36 2.100(6) . ?
Zn2 O9 2.106(4) . ?
Zn2 O4 2.116(5) . ?
Zn2 Zn3 3.0131(19) . ?
Zn3 O13 1.997(5) . ?
Zn3 O14 2.006(6) . ?
Zn3 O6 2.058(6) . ?
Zn3 O37 2.086(4) . ?
Zn3 O36 2.163(5) . ?
Zn3 O9 2.266(7) . ?
Zn3 Zn4 3.0088(17) . ?
Zn4 O16 1.991(7) . ?
Zn4 O15 2.012(6) . ?
Zn4 O37 2.092(5) . ?
Zn4 O8 2.113(4) . ?
Zn4 O9 2.159(4) . ?
Zn4 O38 2.168(5) . ?
Zn5 O29 1.992(6) 3_666 ?
Zn5 O28 2.003(7) . ?
Zn5 O42 2.102(5) . ?
Zn5 O39 2.107(6) . ?
Zn5 O19 2.107(8) . ?
Zn5 O26 2.207(8) . ?
Zn5 Zn8 2.991(2) . ?
Zn5 Zn6 3.008(2) . ?
Zn6 O31 2.005(9) . ?
Zn6 O30 2.033(7) 3_666 ?
Zn6 O39 2.068(7) . ?
Zn6 O40 2.092(6) . ?
Zn6 O26 2.121(5) . ?
Zn6 O21 2.126(5) . ?
Zn6 Zn7 2.9743(19) . ?
Zn7 O33 2.019(6) . ?
Zn7 O32 2.025(7) . ?
Zn7 O23 2.091(8) . ?
Zn7 O41 2.102(6) . ?
Zn7 O40 2.113(5) . ?
Zn7 O26 2.307(8) . ?
Zn7 Zn8 3.024(2) . ?
Zn8 O27 1.971(9) . ?
Zn8 O34 2.013(7) . ?
Zn8 O41 2.087(7) . ?
Zn8 O25 2.107(5) . ?
Zn8 O42 2.122(7) . ?
Zn8 O26 2.132(4) . ?
S1 O1 1.413(8) . ?
S1 O2 1.480(6) . ?
S1 C7 1.760(9) . ?
S1 C20 1.803(11) . ?
S2 O3 1.427(6) . ?
S2 O4 1.455(5) . ?
S2 C18 1.771(10) . ?
S2 C31 1.775(12) . ?
S3 O5 1.457(8) . ?
S3 O6 1.468(5) . ?
S3 C29 1.700(11) . ?
S3 C42 1.773(9) . ?
S4 O7 1.436(4) . ?
S4 O8 1.458(4) . ?
S4 C9 1.734(9) . ?
S4 C40 1.779(9) . ?
S5 O19 1.469(5) . ?
S5 O18 1.478(10) . ?
S5 C64 1.759(12) . ?
S5 C51 1.801(11) . ?
S6 O20 1.432(5) . ?
S6 O21 1.438(5) . ?
S6 C62 1.717(11) . ?
S6 C75 1.733(11) . ?
S7 O23 1.443(6) . ?
S7 O22 1.461(9) . ?
S7 C73 1.762(9) . ?
S7 C86 1.786(14) . ?
S8 O24 1.433(5) . ?
S8 O25 1.471(6) . ?
S8 C84 1.758(15) . ?
S8 C53 1.764(12) . ?
O10 C111 1.207(10) . ?
O11 C111 1.280(12) . ?
O12 C135 1.238(12) . ?
O13 C135 1.274(12) . ?
O14 C120 1.270(10) . ?
O15 C120 1.245(11) . ?
O16 C89 1.250(10) . ?
O17 C89 1.268(9) . ?
O27 C113 1.214(11) . ?
O28 C113 1.304(10) . ?
O29 C112 1.276(12) . ?
O30 C112 1.225(12) . ?
O31 C136 1.235(14) . ?
O32 C136 1.288(10) . ?
O33 C96 1.281(10) . ?
O34 C96 1.274(10) . ?
N1 C92 1.374(8) . ?
N1 C97 1.478(9) . ?
N1 H1 0.8600 . ?
N2 C104 1.417(9) . ?
N2 C105 1.438(9) . ?
N2 H2 0.8600 . ?
N3 C116 1.370(8) . ?
N3 C121 1.449(9) . ?
N3 H3 0.8600 . ?
N4 C129 1.366(9) . ?
N4 C128 1.461(9) . ?
N4 H4 0.8600 . ?
C1 C4 1.529(9) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C4 1.514(9) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.535(9) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C1' C4 1.525(9) . ?
C1' H1'A 0.9600 . ?
C1' H1'B 0.9600 . ?
C1' H1'C 0.9600 . ?
C2' C4 1.511(9) . ?
C2' H2'A 0.9600 . ?
C2' H2'B 0.9600 . ?
C2' H2'C 0.9600 . ?
C3' C4 1.520(9) . ?
C3' H3'A 0.9600 . ?
C3' H3'B 0.9600 . ?
C3' H3'C 0.9600 . ?
C4 C5 1.526(7) . ?
C5 C10 1.351(12) . ?
C5 C6 1.403(12) . ?
C6 C7 1.414(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.396(12) . ?
C8 O38 1.308(8) . ?
C8 C9 1.449(10) . ?
C9 C10 1.410(10) . ?
C10 H10 0.9300 . ?
C12 C15 1.531(9) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C15 1.516(9) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.528(9) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C12' C15 1.518(9) . ?
C12' H12D 0.9600 . ?
C12' H12E 0.9600 . ?
C12' H12F 0.9600 . ?
C13' C15 1.520(9) . ?
C13' H13D 0.9600 . ?
C13' H13E 0.9600 . ?
C13' H13F 0.9600 . ?
C14' C15 1.538(9) . ?
C14' H14D 0.9600 . ?
C14' H14E 0.9600 . ?
C14' H14F 0.9600 . ?
C15 C16 1.522(9) . ?
C16 C21 1.386(8) . ?
C16 C17 1.389(8) . ?
C17 C18 1.386(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.409(8) . ?
C19 O35 1.286(8) . ?
C19 C20 1.416(8) . ?
C20 C21 1.386(8) . ?
C21 H21 0.9300 . ?
C23 C26 1.530(10) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C26 1.542(10) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.535(10) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C23' C26 1.536(10) . ?
C23' H23D 0.9600 . ?
C23' H23E 0.9600 . ?
C23' H23F 0.9600 . ?
C24' C26 1.537(10) . ?
C24' H24D 0.9600 . ?
C24' H24E 0.9600 . ?
C24' H24F 0.9600 . ?
C25' C26 1.534(10) . ?
C25' H25D 0.9600 . ?
C25' H25E 0.9600 . ?
C25' H25F 0.9600 . ?
C26 C27 1.518(9) . ?
C27 C32 1.379(18) . ?
C27 C28 1.459(16) . ?
C28 C29 1.447(13) . ?
C28 H28 0.9300 . ?
C29 C30 1.464(15) . ?
C30 O36 1.317(10) . ?
C30 C31 1.414(12) . ?
C31 C32 1.347(14) . ?
C32 H32 0.9300 . ?
C34 C37 1.542(10) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C37 1.517(9) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.541(9) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C34' C37 1.547(9) . ?
C34' H34D 0.9600 . ?
C34' H34E 0.9600 . ?
C34' H34F 0.9600 . ?
C35' C37 1.511(10) . ?
C35' H35D 0.9600 . ?
C35' H35E 0.9600 . ?
C35' H35F 0.9600 . ?
C36' C37 1.544(9) . ?
C36' H36D 0.9600 . ?
C36' H36E 0.9600 . ?
C36' H36F 0.9600 . ?
C37 C38 1.562(12) . ?
O37 C41 1.309(8) . ?
C38 C39 1.357(12) . ?
C38 C43 1.398(12) . ?
C39 C40 1.384(10) . ?
C39 H39 0.9300 . ?
O39 C63 1.303(10) . ?
C40 C41 1.452(10) . ?
O40 C74 1.330(10) . ?
C41 C42 1.376(11) . ?
O41 C85 1.289(10) . ?
C42 C43 1.378(10) . ?
O42 C52 1.294(11) . ?
C43 H43 0.9300 . ?
C45 C48 1.535(9) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C48 1.499(9) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C48 1.539(9) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C45' C48 1.527(9) . ?
C45' H45D 0.9600 . ?
C45' H45E 0.9600 . ?
C45' H45F 0.9600 . ?
C46' C48 1.524(9) . ?
C46' H46D 0.9600 . ?
C46' H46E 0.9600 . ?
C46' H46F 0.9600 . ?
C47' C48 1.520(9) . ?
C47' H47D 0.9600 . ?
C47' H47E 0.9600 . ?
C47' H47F 0.9600 . ?
C48 C49 1.510(8) . ?
C49 C50 1.354(14) . ?
C49 C54 1.355(16) . ?
C50 C51 1.435(14) . ?
C50 H50 0.9300 . ?
C51 C52 1.416(16) . ?
C52 C53 1.378(11) . ?
C53 C54 1.421(13) . ?
C54 H54 0.9300 . ?
C56 C59 1.537(9) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C59 1.535(10) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 C59 1.524(9) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C56' C59 1.547(9) . ?
C56' H56D 0.9600 . ?
C56' H56E 0.9600 . ?
C56' H56F 0.9600 . ?
C57' C59 1.545(9) . ?
C57' H57D 0.9600 . ?
C57' H57E 0.9600 . ?
C57' H57F 0.9600 . ?
C58' C59 1.516(9) . ?
C58' H58D 0.9600 . ?
C58' H58E 0.9600 . ?
C58' H58F 0.9600 . ?
C59 C60 1.527(9) . ?
C60 C61 1.364(15) . ?
C60 C65 1.365(15) . ?
C61 C62 1.436(12) . ?
C61 H61 0.9300 . ?
C62 C63 1.416(12) . ?
C63 C64 1.452(15) . ?
C64 C65 1.374(12) . ?
C65 H65 0.9300 . ?
C67 C70 1.540(9) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 C70 1.527(10) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 C70 1.523(10) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C67' C70 1.536(9) . ?
C67' H67D 0.9600 . ?
C67' H67E 0.9600 . ?
C67' H67F 0.9600 . ?
C68' C70 1.522(10) . ?
C68' H68D 0.9600 . ?
C68' H68E 0.9600 . ?
C68' H68F 0.9600 . ?
C69' C70 1.519(9) . ?
C69' H69D 0.9600 . ?
C69' H69E 0.9600 . ?
C69' H69F 0.9600 . ?
C70 C71 1.534(9) . ?
C71 C72 1.377(14) . ?
C71 C76 1.394(15) . ?
C72 C73 1.405(14) . ?
C72 H72 0.9300 . ?
C73 C74 1.409(14) . ?
C74 C75 1.438(11) . ?
C75 C76 1.402(13) . ?
C76 H76 0.9300 . ?
C78 C81 1.524(10) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 C81 1.525(10) . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 C81 1.529(10) . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C78' C81 1.521(10) . ?
C78' H78D 0.9600 . ?
C78' H78E 0.9600 . ?
C78' H78F 0.9600 . ?
C79' C81 1.520(10) . ?
C79' H79D 0.9600 . ?
C79' H79E 0.9600 . ?
C79' H79F 0.9600 . ?
C80' C81 1.525(10) . ?
C80' H80D 0.9600 . ?
C80' H80E 0.9600 . ?
C80' H80F 0.9600 . ?
C81 C82 1.515(9) . ?
C82 C83 1.32(2) . ?
C82 C87 1.36(2) . ?
C83 C84 1.374(14) . ?
C83 H83 0.9300 . ?
C84 C85 1.437(15) . ?
C85 C86 1.390(15) . ?
C86 C87 1.444(13) . ?
C87 H87 0.9300 . ?
C89 C90 1.482(10) . ?
C90 C95 1.378(7) . ?
C90 C91 1.379(7) . ?
C91 C92 1.383(7) . ?
C91 H91 0.9300 . ?
C92 C93 1.392(7) . ?
C93 C94 1.383(7) . ?
C93 H93 0.9300 . ?
C94 C95 1.382(7) . ?
C94 C96 1.479(10) . ?
C95 H95 0.9300 . ?
C97 C98 1.533(9) . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C98 C99 1.389(8) . ?
C98 C103 1.410(8) . ?
C99 C100 1.389(8) . ?
C99 H99 0.9300 . ?
C100 C101 1.402(8) . ?
C100 H100 0.9300 . ?
C101 C102 1.401(8) . ?
C101 C104 1.562(18) . ?
C102 C103 1.391(8) . ?
C102 H102 0.9300 . ?
C103 H103 0.9300 . ?
C104 H10A 0.9700 . ?
C104 H10B 0.9700 . ?
C105 C106 1.314(19) . ?
C105 C110 1.547(18) . ?
C106 C107 1.267(19) . ?
C106 H106 0.9300 . ?
C107 C108 1.421(14) . ?
C107 C112 1.504(14) . ?
C108 C109 1.361(12) . ?
C108 H108 0.9300 . ?
C109 C110 1.286(14) . ?
C109 C111 1.428(14) . ?
C110 H110 0.9300 . ?
C113 C114 1.488(8) . ?
C114 C115 1.387(7) . ?
C114 C119 1.395(7) . ?
C115 C116 1.373(8) . ?
C115 H115 0.9300 . ?
C116 C117 1.385(8) . ?
C117 C118 1.396(7) . ?
C117 H117 0.9300 . ?
C118 C119 1.373(7) . ?
C118 C120 1.506(12) . ?
C119 H119 0.9300 . ?
C121 C122 1.520(8) . ?
C121 H12G 0.9700 . ?
C121 H12H 0.9700 . ?
C122 C123 1.383(8) . ?
C122 C127 1.398(8) . ?
C123 C124 1.390(8) . ?
C123 H123 0.9300 . ?
C124 C125 1.393(8) . ?
C124 H124 0.9300 . ?
C125 C126 1.380(8) . ?
C125 C128 1.526(8) . ?
C126 C127 1.389(8) . ?
C126 H126 0.9300 . ?
C127 H127 0.9300 . ?
C128 H12I 0.9700 . ?
C128 H12J 0.9700 . ?
C129 C130 1.39(2) . ?
C129 C134 1.463(19) . ?
C130 C131 1.37(2) . ?
C130 H130 0.9300 . ?
C131 C132 1.405(13) . ?
C131 C136 1.487(18) 3_666 ?
C132 C133 1.429(13) . ?
C132 H132 0.9300 . ?
C133 C134 1.314(14) . ?
C133 C135 1.523(13) . ?
C134 H134 0.9300 . ?
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
O1 S1 O2 Zn1 -178.8(4) . . . . ?
C7 S1 O2 Zn1 59.9(5) . . . . ?
C20 S1 O2 Zn1 -55.3(5) . . . . ?
O3 S2 O4 Zn2 178.7(5) . . . . ?
C18 S2 O4 Zn2 56.3(6) . . . . ?
C31 S2 O4 Zn2 -58.8(6) . . . . ?
O5 S3 O6 Zn3 -176.2(4) . . . . ?
C29 S3 O6 Zn3 60.4(6) . . . . ?
C42 S3 O6 Zn3 -54.4(5) . . . . ?
O7 S4 O8 Zn4 177.8(4) . . . . ?
C9 S4 O8 Zn4 -62.5(5) . . . . ?
C40 S4 O8 Zn4 55.3(5) . . . . ?
O18 S5 O19 Zn5 178.7(4) . . . . ?
C64 S5 O19 Zn5 -57.7(6) . . . . ?
C51 S5 O19 Zn5 57.6(6) . . . . ?
O20 S6 O21 Zn6 178.0(5) . . . . ?
C62 S6 O21 Zn6 58.2(6) . . . . ?
C75 S6 O21 Zn6 -58.7(7) . . . . ?
O22 S7 O23 Zn7 -179.7(4) . . . . ?
C73 S7 O23 Zn7 59.2(7) . . . . ?
C86 S7 O23 Zn7 -57.2(5) . . . . ?
O24 S8 O25 Zn8 176.5(7) . . . . ?
C84 S8 O25 Zn8 54.5(7) . . . . ?
C53 S8 O25 Zn8 -63.6(7) . . . . ?
C2' C4 C5 C10 -100.7(12) . . . . ?
C2 C4 C5 C10 57.3(13) . . . . ?
C3' C4 C5 C10 139.9(11) . . . . ?
C1' C4 C5 C10 20.5(13) . . . . ?
C1 C4 C5 C10 -179.6(10) . . . . ?
C3 C4 C5 C10 -61.5(12) . . . . ?
C2' C4 C5 C6 80.0(12) . . . . ?
C2 C4 C5 C6 -122.0(11) . . . . ?
C3' C4 C5 C6 -39.5(12) . . . . ?
C1' C4 C5 C6 -158.9(10) . . . . ?
C1 C4 C5 C6 1.0(12) . . . . ?
C3 C4 C5 C6 119.2(11) . . . . ?
C10 C5 C6 C7 -1.5(14) . . . . ?
C4 C5 C6 C7 177.9(8) . . . . ?
C5 C6 C7 C8 -2.5(15) . . . . ?
C5 C6 C7 S1 177.6(7) . . . . ?
O1 S1 C7 C8 -167.9(8) . . . . ?
O2 S1 C7 C8 -44.8(10) . . . . ?
C20 S1 C7 C8 73.0(9) . . . . ?
O1 S1 C7 C6 11.9(9) . . . . ?
O2 S1 C7 C6 135.1(7) . . . . ?
C20 S1 C7 C6 -107.2(7) . . . . ?
C6 C7 C8 O38 -176.2(8) . . . . ?
S1 C7 C8 O38 3.7(14) . . . . ?
C6 C7 C8 C9 4.7(14) . . . . ?
S1 C7 C8 C9 -175.4(7) . . . . ?
O38 C8 C9 C10 177.8(8) . . . . ?
C7 C8 C9 C10 -3.0(12) . . . . ?
O38 C8 C9 S4 -2.4(12) . . . . ?
C7 C8 C9 S4 176.7(7) . . . . ?
O7 S4 C9 C10 -12.0(8) . . . . ?
O8 S4 C9 C10 -136.8(7) . . . . ?
C40 S4 C9 C10 103.4(7) . . . . ?
O7 S4 C9 C8 168.3(7) . . . . ?
O8 S4 C9 C8 43.5(8) . . . . ?
C40 S4 C9 C8 -76.3(7) . . . . ?
C6 C5 C10 C9 3.1(15) . . . . ?
C4 C5 C10 C9 -176.2(8) . . . . ?
C8 C9 C10 C5 -0.8(14) . . . . ?
S4 C9 C10 C5 179.5(8) . . . . ?
C13 C15 C16 C21 87.9(13) . . . . ?
C12' C15 C16 C21 -4.2(14) . . . . ?
C13' C15 C16 C21 -126.0(13) . . . . ?
C14 C15 C16 C21 -32.8(14) . . . . ?
C12 C15 C16 C21 -151.9(13) . . . . ?
C14' C15 C16 C21 115.1(13) . . . . ?
C13 C15 C16 C17 -94.0(14) . . . . ?
C12' C15 C16 C17 173.9(13) . . . . ?
C13' C15 C16 C17 52.1(14) . . . . ?
C14 C15 C16 C17 145.3(13) . . . . ?
C12 C15 C16 C17 26.2(14) . . . . ?
C14' C15 C16 C17 -66.8(13) . . . . ?
C21 C16 C17 C18 0.1(3) . . . . ?
C15 C16 C17 C18 -178.0(7) . . . . ?
C16 C17 C18 C19 0.1(3) . . . . ?
C16 C17 C18 S2 -176.8(6) . . . . ?
O3 S2 C18 C17 27.3(6) . . . . ?
O4 S2 C18 C17 153.6(5) . . . . ?
C31 S2 C18 C17 -87.9(5) . . . . ?
O3 S2 C18 C19 -149.6(6) . . . . ?
O4 S2 C18 C19 -23.3(7) . . . . ?
C31 S2 C18 C19 95.2(6) . . . . ?
C17 C18 C19 O35 178.2(8) . . . . ?
S2 C18 C19 O35 -5.2(9) . . . . ?
C17 C18 C19 C20 -0.3(6) . . . . ?
S2 C18 C19 C20 176.4(7) . . . . ?
O35 C19 C20 C21 -178.2(8) . . . . ?
C18 C19 C20 C21 0.2(8) . . . . ?
O35 C19 C20 S1 5.3(10) . . . . ?
C18 C19 C20 S1 -176.3(7) . . . . ?
O1 S1 C20 C21 -27.5(7) . . . . ?
O2 S1 C20 C21 -152.3(5) . . . . ?
C7 S1 C20 C21 91.0(6) . . . . ?
O1 S1 C20 C19 149.4(6) . . . . ?
O2 S1 C20 C19 24.6(8) . . . . ?
C7 S1 C20 C19 -92.1(7) . . . . ?
C19 C20 C21 C16 0.0(9) . . . . ?
S1 C20 C21 C16 176.8(6) . . . . ?
C17 C16 C21 C20 -0.1(6) . . . . ?
C15 C16 C21 C20 178.0(8) . . . . ?
C23 C26 C27 C32 170.6(17) . . . . ?
C25' C26 C27 C32 70.3(18) . . . . ?
C25 C26 C27 C32 -66.5(18) . . . . ?
C23' C26 C27 C32 -51.9(19) . . . . ?
C24' C26 C27 C32 -170.8(17) . . . . ?
C24 C26 C27 C32 49.6(18) . . . . ?
C23 C26 C27 C28 -8.4(19) . . . . ?
C25' C26 C27 C28 -108.7(15) . . . . ?
C25 C26 C27 C28 114.5(17) . . . . ?
C23' C26 C27 C28 129.1(16) . . . . ?
C24' C26 C27 C28 10.2(17) . . . . ?
C24 C26 C27 C28 -129.4(14) . . . . ?
C32 C27 C28 C29 2.2(16) . . . . ?
C26 C27 C28 C29 -178.7(9) . . . . ?
C27 C28 C29 C30 -4.3(14) . . . . ?
C27 C28 C29 S3 177.7(7) . . . . ?
O5 S3 C29 C28 10.2(8) . . . . ?
O6 S3 C29 C28 138.6(7) . . . . ?
C42 S3 C29 C28 -104.5(8) . . . . ?
O5 S3 C29 C30 -167.7(7) . . . . ?
O6 S3 C29 C30 -39.2(9) . . . . ?
C42 S3 C29 C30 77.6(8) . . . . ?
C28 C29 C30 O36 -176.5(8) . . . . ?
S3 C29 C30 O36 1.2(12) . . . . ?
C28 C29 C30 C31 3.7(13) . . . . ?
S3 C29 C30 C31 -178.5(7) . . . . ?
O36 C30 C31 C32 179.3(9) . . . . ?
C29 C30 C31 C32 -1.0(14) . . . . ?
O36 C30 C31 S2 -3.8(12) . . . . ?
C29 C30 C31 S2 175.9(7) . . . . ?
O3 S2 C31 C32 -15.4(9) . . . . ?
O4 S2 C31 C32 -142.0(7) . . . . ?
C18 S2 C31 C32 100.0(8) . . . . ?
O3 S2 C31 C30 167.4(7) . . . . ?
O4 S2 C31 C30 40.9(8) . . . . ?
C18 S2 C31 C30 -77.1(8) . . . . ?
C30 C31 C32 C27 -1.1(18) . . . . ?
S2 C31 C32 C27 -178.2(10) . . . . ?
C28 C27 C32 C31 0.5(19) . . . . ?
C26 C27 C32 C31 -178.6(9) . . . . ?
C31 C30 O36 Zn2 -13.7(12) . . . . ?
C29 C30 O36 Zn2 166.6(6) . . . . ?
C31 C30 O36 Zn3 -162.1(6) . . . . ?
C29 C30 O36 Zn3 18.1(11) . . . . ?
C18 C19 O35 Zn2 -2.0(11) . . . . ?
C20 C19 O35 Zn2 176.3(5) . . . . ?
C18 C19 O35 Zn1 179.6(5) . . . . ?
C20 C19 O35 Zn1 -2.1(11) . . . . ?
C35' C37 C38 C39 -53.5(16) . . . . ?
C35 C37 C38 C39 86.6(15) . . . . ?
C36 C37 C38 C39 -34.5(15) . . . . ?
C34 C37 C38 C39 -149.4(12) . . . . ?
C36' C37 C38 C39 179.9(12) . . . . ?
C34' C37 C38 C39 65.9(14) . . . . ?
C35' C37 C38 C43 122.4(14) . . . . ?
C35 C37 C38 C43 -97.5(15) . . . . ?
C36 C37 C38 C43 141.4(13) . . . . ?
C34 C37 C38 C43 26.5(14) . . . . ?
C36' C37 C38 C43 -4.2(14) . . . . ?
C34' C37 C38 C43 -118.1(13) . . . . ?
C7 C8 O38 Zn1 20.7(12) . . . . ?
C9 C8 O38 Zn1 -160.3(6) . . . . ?
C7 C8 O38 Zn4 162.0(7) . . . . ?
C9 C8 O38 Zn4 -19.0(12) . . . . ?
C43 C38 C39 C40 0.6(15) . . . . ?
C37 C38 C39 C40 176.6(8) . . . . ?
C38 C39 C40 C41 -3.5(13) . . . . ?
C38 C39 C40 S4 -176.2(8) . . . . ?
O7 S4 C40 C39 20.7(7) . . . . ?
O8 S4 C40 C39 147.5(6) . . . . ?
C9 S4 C40 C39 -93.9(7) . . . . ?
O7 S4 C40 C41 -151.6(7) . . . . ?
O8 S4 C40 C41 -24.9(8) . . . . ?
C9 S4 C40 C41 93.7(7) . . . . ?
Zn3 O37 C41 C42 -2.7(12) . . . . ?
Zn4 O37 C41 C42 -179.8(6) . . . . ?
Zn3 O37 C41 C40 177.9(5) . . . . ?
Zn4 O37 C41 C40 0.7(11) . . . . ?
C39 C40 C41 O37 -176.1(7) . . . . ?
S4 C40 C41 O37 -4.1(11) . . . . ?
C39 C40 C41 C42 4.5(11) . . . . ?
S4 C40 C41 C42 176.4(6) . . . . ?
O37 C41 C42 C43 177.5(8) . . . . ?
C40 C41 C42 C43 -3.0(13) . . . . ?
O37 C41 C42 S3 2.1(12) . . . . ?
C40 C41 C42 S3 -178.5(6) . . . . ?
O5 S3 C42 C41 153.6(7) . . . . ?
O6 S3 C42 C41 25.9(9) . . . . ?
C29 S3 C42 C41 -90.9(8) . . . . ?
O5 S3 C42 C43 -22.3(8) . . . . ?
O6 S3 C42 C43 -150.0(7) . . . . ?
C29 S3 C42 C43 93.2(8) . . . . ?
C41 C42 C43 C38 0.4(15) . . . . ?
S3 C42 C43 C38 176.3(7) . . . . ?
C39 C38 C43 C42 0.9(15) . . . . ?
C37 C38 C43 C42 -175.1(9) . . . . ?
C46 C48 C49 C50 -126.9(14) . . . . ?
C47' C48 C49 C50 -93.7(15) . . . . ?
C46' C48 C49 C50 24.9(19) . . . . ?
C45' C48 C49 C50 149.3(14) . . . . ?
C45 C48 C49 C50 -6.1(17) . . . . ?
C47 C48 C49 C50 110.4(15) . . . . ?
C46 C48 C49 C54 58.1(17) . . . . ?
C47' C48 C49 C54 91.3(15) . . . . ?
C46' C48 C49 C54 -150.0(14) . . . . ?
C45' C48 C49 C54 -25.6(16) . . . . ?
C45 C48 C49 C54 178.9(13) . . . . ?
C47 C48 C49 C54 -64.6(14) . . . . ?
C54 C49 C50 C51 0.2(18) . . . . ?
C48 C49 C50 C51 -174.9(11) . . . . ?
C49 C50 C51 C52 -1.5(19) . . . . ?
C49 C50 C51 S5 177.4(9) . . . . ?
O19 S5 C51 C52 -41.5(13) . . . . ?
O18 S5 C51 C52 -166.9(11) . . . . ?
C64 S5 C51 C52 76.3(11) . . . . ?
O19 S5 C51 C50 139.5(8) . . . . ?
O18 S5 C51 C50 14.1(10) . . . . ?
C64 S5 C51 C50 -102.7(9) . . . . ?
Zn5 O42 C52 C53 -157.9(10) . . . . ?
Zn8 O42 C52 C53 -12(2) . . . . ?
Zn5 O42 C52 C51 20.0(17) . . . . ?
Zn8 O42 C52 C51 165.5(8) . . . . ?
C50 C51 C52 O42 -179.2(10) . . . . ?
S5 C51 C52 O42 2.0(18) . . . . ?
C50 C51 C52 C53 -0.9(18) . . . . ?
S5 C51 C52 C53 -179.7(9) . . . . ?
O42 C52 C53 C54 -177.2(12) . . . . ?
C51 C52 C53 C54 4.6(18) . . . . ?
O42 C52 C53 S8 -6.7(18) . . . . ?
C51 C52 C53 S8 175.1(9) . . . . ?
O24 S8 C53 C52 168.4(9) . . . . ?
O25 S8 C53 C52 44.3(11) . . . . ?
C84 S8 C53 C52 -76.5(10) . . . . ?
O24 S8 C53 C54 -20.4(11) . . . . ?
O25 S8 C53 C54 -144.5(8) . . . . ?
C84 S8 C53 C54 94.7(9) . . . . ?
C50 C49 C54 C53 3(2) . . . . ?
C48 C49 C54 C53 178.9(10) . . . . ?
C52 C53 C54 C49 -6(2) . . . . ?
S8 C53 C54 C49 -177.2(10) . . . . ?
C58' C59 C60 C61 -62.5(17) . . . . ?
C58 C59 C60 C61 95.5(15) . . . . ?
C57 C59 C60 C61 -142.7(15) . . . . ?
C56 C59 C60 C61 -24.4(17) . . . . ?
C57' C59 C60 C61 56.1(15) . . . . ?
C56' C59 C60 C61 174.6(14) . . . . ?
C58' C59 C60 C65 120.0(14) . . . . ?
C58 C59 C60 C65 -82.1(16) . . . . ?
C57 C59 C60 C65 39.7(16) . . . . ?
C56 C59 C60 C65 158.0(13) . . . . ?
C57' C59 C60 C65 -121.4(14) . . . . ?
C56' C59 C60 C65 -2.9(17) . . . . ?
C65 C60 C61 C62 -0.5(17) . . . . ?
C59 C60 C61 C62 -178.2(10) . . . . ?
C60 C61 C62 C63 4.2(16) . . . . ?
C60 C61 C62 S6 177.7(10) . . . . ?
O20 S6 C62 C63 -154.7(7) . . . . ?
O21 S6 C62 C63 -29.8(9) . . . . ?
C75 S6 C62 C63 89.0(8) . . . . ?
O20 S6 C62 C61 32.1(8) . . . . ?
O21 S6 C62 C61 157.0(7) . . . . ?
C75 S6 C62 C61 -84.2(8) . . . . ?
Zn6 O39 C63 C62 -6.3(13) . . . . ?
Zn5 O39 C63 C62 175.8(6) . . . . ?
Zn6 O39 C63 C64 177.0(6) . . . . ?
Zn5 O39 C63 C64 -1.0(13) . . . . ?
C61 C62 C63 O39 176.3(9) . . . . ?
S6 C62 C63 O39 3.4(13) . . . . ?
C61 C62 C63 C64 -6.8(13) . . . . ?
S6 C62 C63 C64 -179.7(7) . . . . ?
O39 C63 C64 C65 -176.6(9) . . . . ?
C62 C63 C64 C65 6.4(14) . . . . ?
O39 C63 C64 S5 3.6(13) . . . . ?
C62 C63 C64 S5 -173.5(7) . . . . ?
O19 S5 C64 C65 -153.5(8) . . . . ?
O18 S5 C64 C65 -25.9(10) . . . . ?
C51 S5 C64 C65 90.8(10) . . . . ?
O19 S5 C64 C63 26.4(10) . . . . ?
O18 S5 C64 C63 154.0(8) . . . . ?
C51 S5 C64 C63 -89.3(9) . . . . ?
C61 C60 C65 C64 0.0(19) . . . . ?
C59 C60 C65 C64 177.8(11) . . . . ?
C63 C64 C65 C60 -3.2(18) . . . . ?
S5 C64 C65 C60 176.7(10) . . . . ?
C69' C70 C71 C72 139.5(17) . . . . ?
C68' C70 C71 C72 -100.9(18) . . . . ?
C69 C70 C71 C72 -25(2) . . . . ?
C68 C70 C71 C72 93.0(19) . . . . ?
C67' C70 C71 C72 20(2) . . . . ?
C67 C70 C71 C72 -152.3(18) . . . . ?
C69' C70 C71 C76 -48(2) . . . . ?
C68' C70 C71 C76 72(2) . . . . ?
C69 C70 C71 C76 147.8(17) . . . . ?
C68 C70 C71 C76 -94.4(18) . . . . ?
C67' C70 C71 C76 -167.0(17) . . . . ?
C67 C70 C71 C76 20(2) . . . . ?
C76 C71 C72 C73 -1(2) . . . . ?
C70 C71 C72 C73 172.2(14) . . . . ?
C71 C72 C73 C74 3(2) . . . . ?
C71 C72 C73 S7 -178.5(14) . . . . ?
O23 S7 C73 C72 139.3(11) . . . . ?
O22 S7 C73 C72 13.7(13) . . . . ?
C86 S7 C73 C72 -105.1(12) . . . . ?
O23 S7 C73 C74 -41.8(13) . . . . ?
O22 S7 C73 C74 -167.4(11) . . . . ?
C86 S7 C73 C74 73.8(12) . . . . ?
Zn6 O40 C74 C73 164.7(8) . . . . ?
Zn7 O40 C74 C73 18.3(15) . . . . ?
Zn6 O40 C74 C75 -9.6(16) . . . . ?
Zn7 O40 C74 C75 -156.1(8) . . . . ?
C72 C73 C74 O40 -178.0(12) . . . . ?
S7 C73 C74 O40 3.2(18) . . . . ?
C72 C73 C74 C75 -3.2(18) . . . . ?
S7 C73 C74 C75 178.0(9) . . . . ?
O40 C74 C75 C76 177.4(11) . . . . ?
C73 C74 C75 C76 2.6(17) . . . . ?
O40 C74 C75 S6 -9.7(16) . . . . ?
C73 C74 C75 S6 175.5(9) . . . . ?
O20 S6 C75 C76 -15.3(11) . . . . ?
O21 S6 C75 C76 -142.6(9) . . . . ?
C62 S6 C75 C76 100.2(10) . . . . ?
O20 S6 C75 C74 171.4(8) . . . . ?
O21 S6 C75 C74 44.1(10) . . . . ?
C62 S6 C75 C74 -73.1(10) . . . . ?
C72 C71 C76 C75 0(2) . . . . ?
C70 C71 C76 C75 -172.7(13) . . . . ?
C74 C75 C76 C71 -1(2) . . . . ?
S6 C75 C76 C71 -174.4(12) . . . . ?
C79' C81 C82 C83 -76(2) . . . . ?
C78' C81 C82 C83 45(2) . . . . ?
C78 C81 C82 C83 -164.4(17) . . . . ?
C79 C81 C82 C83 73.4(19) . . . . ?
C80' C81 C82 C83 164.3(16) . . . . ?
C80 C81 C82 C83 -44(2) . . . . ?
C79' C81 C82 C87 103.5(17) . . . . ?
C78' C81 C82 C87 -135.4(16) . . . . ?
C78 C81 C82 C87 15(2) . . . . ?
C79 C81 C82 C87 -107.3(18) . . . . ?
C80' C81 C82 C87 -16.4(19) . . . . ?
C80 C81 C82 C87 135.2(16) . . . . ?
C87 C82 C83 C84 -3(2) . . . . ?
C81 C82 C83 C84 176.4(11) . . . . ?
C82 C83 C84 C85 0(2) . . . . ?
C82 C83 C84 S8 -179.2(14) . . . . ?
O24 S8 C84 C83 24.1(11) . . . . ?
O25 S8 C84 C83 150.2(9) . . . . ?
C53 S8 C84 C83 -91.3(10) . . . . ?
O24 S8 C84 C85 -155.5(9) . . . . ?
O25 S8 C84 C85 -29.4(11) . . . . ?
C53 S8 C84 C85 89.1(10) . . . . ?
Zn8 O41 C85 C86 180.0(7) . . . . ?
Zn7 O41 C85 C86 -1.9(16) . . . . ?
Zn8 O41 C85 C84 -1.9(16) . . . . ?
Zn7 O41 C85 C84 176.2(7) . . . . ?
C83 C84 C85 O41 -177.5(11) . . . . ?
S8 C84 C85 O41 2.1(16) . . . . ?
C83 C84 C85 C86 0.8(16) . . . . ?
S8 C84 C85 C86 -179.7(8) . . . . ?
O41 C85 C86 C87 179.0(9) . . . . ?
C84 C85 C86 C87 0.7(16) . . . . ?
O41 C85 C86 S7 1.3(17) . . . . ?
C84 C85 C86 S7 -177.0(8) . . . . ?
O23 S7 C86 C85 28.3(11) . . . . ?
O22 S7 C86 C85 154.3(10) . . . . ?
C73 S7 C86 C85 -88.1(11) . . . . ?
O23 S7 C86 C87 -149.5(8) . . . . ?
O22 S7 C86 C87 -23.5(9) . . . . ?
C73 S7 C86 C87 94.1(9) . . . . ?
C83 C82 C87 C86 4(2) . . . . ?
C81 C82 C87 C86 -174.9(11) . . . . ?
C85 C86 C87 C82 -3.5(19) . . . . ?
S7 C86 C87 C82 174.4(11) . . . . ?
Zn4 O16 C89 O17 4.8(10) . . . . ?
Zn4 O16 C89 C90 -174.3(3) . . . . ?
Zn1 O17 C89 O16 -5.9(9) . . . . ?
Zn1 O17 C89 C90 173.2(3) . . . . ?
O16 C89 C90 C95 15.3(5) . . . . ?
O17 C89 C90 C95 -163.9(5) . . . . ?
O16 C89 C90 C91 -164.0(5) . . . . ?
O17 C89 C90 C91 16.8(4) . . . . ?
C95 C90 C91 C92 0.6(3) . . . . ?
C89 C90 C91 C92 179.9(3) . . . . ?
C97 N1 C92 C91 3.4(12) . . . . ?
C97 N1 C92 C93 -176.7(10) . . . . ?
C90 C91 C92 N1 179.9(4) . . . . ?
C90 C91 C92 C93 0.0(6) . . . . ?
N1 C92 C93 C94 -179.8(5) . . . . ?
C91 C92 C93 C94 0.1(7) . . . . ?
C92 C93 C94 C95 -0.8(7) . . . . ?
C92 C93 C94 C96 179.5(5) . . . . ?
C91 C90 C95 C94 -1.3(5) . . . . ?
C89 C90 C95 C94 179.4(3) . . . . ?
C93 C94 C95 C90 1.4(7) . . . . ?
C96 C94 C95 C90 -179.0(4) . . . . ?
Zn8 O34 C96 O33 1.9(12) . . . . ?
Zn8 O34 C96 C94 173.9(4) . . . . ?
Zn7 O33 C96 O34 0.6(12) . . . . ?
Zn7 O33 C96 C94 -171.7(4) . . . . ?
C95 C94 C96 O34 -13.6(9) . . . . ?
C93 C94 C96 O34 166.0(7) . . . . ?
C95 C94 C96 O33 159.1(6) . . . . ?
C93 C94 C96 O33 -21.2(8) . . . . ?
C92 N1 C97 C98 -63.5(16) . . . . ?
N1 C97 C98 C99 163.0(14) . . . . ?
N1 C97 C98 C103 -16.8(14) . . . . ?
C103 C98 C99 C100 -0.2(4) . . . . ?
C97 C98 C99 C100 179.9(3) . . . . ?
C98 C99 C100 C101 0.2(6) . . . . ?
C99 C100 C101 C102 -0.3(8) . . . . ?
C99 C100 C101 C104 -180.0(4) . . . . ?
C100 C101 C102 C103 0.4(9) . . . . ?
C104 C101 C102 C103 -179.9(5) . . . . ?
C101 C102 C103 C98 -0.5(8) . . . . ?
C99 C98 C103 C102 0.4(6) . . . . ?
C97 C98 C103 C102 -179.8(4) . . . . ?
C105 N2 C104 C101 85.6(10) . . . . ?
C102 C101 C104 N2 -2.8(13) . . . . ?
C100 C101 C104 N2 176.9(12) . . . . ?
C104 N2 C105 C106 155.7(11) . . . . ?
C104 N2 C105 C110 -24.5(11) . . . . ?
N2 C105 C106 C107 179.7(4) . . . . ?
C110 C105 C106 C107 -0.1(5) . . . . ?
C105 C106 C107 C108 -0.2(7) . . . . ?
C105 C106 C107 C112 178.9(4) . . . . ?
C106 C107 C108 C109 0.8(9) . . . . ?
C112 C107 C108 C109 -178.4(6) . . . . ?
C107 C108 C109 C110 -1.0(9) . . . . ?
C107 C108 C109 C111 178.6(6) . . . . ?
C108 C109 C110 C105 0.8(10) . . . . ?
C111 C109 C110 C105 -178.8(5) . . . . ?
C106 C105 C110 C109 -0.2(7) . . . . ?
N2 C105 C110 C109 180.0(5) . . . . ?
Zn1 O10 C111 O11 7.0(16) . . . . ?
Zn1 O10 C111 C109 -180.0(5) . . . . ?
Zn2 O11 C111 O10 -5.2(16) . . . . ?
Zn2 O11 C111 C109 -179.1(5) . . . . ?
C110 C109 C111 O10 -16.5(12) . . . . ?
C108 C109 C111 O10 163.9(9) . . . . ?
C110 C109 C111 O11 157.2(9) . . . . ?
C108 C109 C111 O11 -22.3(11) . . . . ?
Zn6 O30 C112 O29 4.4(17) 3_666 . . . ?
Zn6 O30 C112 C107 176.1(5) 3_666 . . . ?
Zn5 O29 C112 O30 -4.3(16) 3_666 . . . ?
Zn5 O29 C112 C107 -176.1(5) 3_666 . . . ?
C106 C107 C112 O30 -154.2(9) . . . . ?
C108 C107 C112 O30 25.0(11) . . . . ?
C106 C107 C112 O29 18.4(11) . . . . ?
C108 C107 C112 O29 -162.4(8) . . . . ?
Zn8 O27 C113 O28 -4.0(14) . . . . ?
Zn8 O27 C113 C114 -176.3(4) . . . . ?
Zn5 O28 C113 O27 -4.8(12) . . . . ?
Zn5 O28 C113 C114 167.6(3) . . . . ?
O27 C113 C114 C115 -163.0(7) . . . . ?
O28 C113 C114 C115 24.0(6) . . . . ?
O27 C113 C114 C119 16.8(7) . . . . ?
O28 C113 C114 C119 -156.3(6) . . . . ?
C119 C114 C115 C116 0.1(4) . . . . ?
C113 C114 C115 C116 179.9(3) . . . . ?
C121 N3 C116 C115 172.0(9) . . . . ?
C121 N3 C116 C117 -10.9(17) . . . . ?
C114 C115 C116 N3 177.6(9) . . . . ?
C114 C115 C116 C117 0.4(6) . . . . ?
N3 C116 C117 C118 -177.5(10) . . . . ?
C115 C116 C117 C118 -0.4(7) . . . . ?
C116 C117 C118 C119 -0.2(8) . . . . ?
C116 C117 C118 C120 177.7(6) . . . . ?
C117 C118 C119 C114 0.7(7) . . . . ?
C120 C118 C119 C114 -177.2(5) . . . . ?
C115 C114 C119 C118 -0.7(5) . . . . ?
C113 C114 C119 C118 179.5(3) . . . . ?
Zn4 O15 C120 O14 1.9(12) . . . . ?
Zn4 O15 C120 C118 -176.5(4) . . . . ?
Zn3 O14 C120 O15 2.5(11) . . . . ?
Zn3 O14 C120 C118 -179.1(4) . . . . ?
C119 C118 C120 O15 -22.3(9) . . . . ?
C117 C118 C120 O15 159.8(7) . . . . ?
C119 C118 C120 O14 159.2(6) . . . . ?
C117 C118 C120 O14 -18.7(9) . . . . ?
C116 N3 C121 C122 75.3(16) . . . . ?
N3 C121 C122 C123 55.5(12) . . . . ?
N3 C121 C122 C127 -124.8(12) . . . . ?
C127 C122 C123 C124 0.5(4) . . . . ?
C121 C122 C123 C124 -179.7(3) . . . . ?
C122 C123 C124 C125 -0.4(6) . . . . ?
C123 C124 C125 C126 0.5(8) . . . . ?
C123 C124 C125 C128 -179.3(4) . . . . ?
C124 C125 C126 C127 -0.7(9) . . . . ?
C128 C125 C126 C127 179.1(5) . . . . ?
C125 C126 C127 C122 0.8(8) . . . . ?
C123 C122 C127 C126 -0.7(6) . . . . ?
C121 C122 C127 C126 179.5(4) . . . . ?
C129 N4 C128 C125 -100(2) . . . . ?
C126 C125 C128 N4 125.9(15) . . . . ?
C124 C125 C128 N4 -54.2(16) . . . . ?
C128 N4 C129 C130 -175.7(17) . . . . ?
C128 N4 C129 C134 43(3) . . . . ?
N4 C129 C130 C131 -160(2) . . . . ?
C134 C129 C130 C131 -20(3) . . . . ?
C129 C130 C131 C132 13(3) . . . . ?
C129 C130 C131 C136 -163.8(16) . . . 3_666 ?
C130 C131 C132 C133 1(2) . . . . ?
C136 C131 C132 C133 177.5(10) 3_666 . . . ?
C131 C132 C133 C134 -5.4(17) . . . . ?
C131 C132 C133 C135 -175.6(10) . . . . ?
C132 C133 C134 C129 -3(2) . . . . ?
C135 C133 C134 C129 166.0(13) . . . . ?
C130 C129 C134 C133 15(3) . . . . ?
N4 C129 C134 C133 160.3(17) . . . . ?
Zn2 O12 C135 O13 4.5(16) . . . . ?
Zn2 O12 C135 C133 -176.3(6) . . . . ?
Zn3 O13 C135 O12 -3.8(16) . . . . ?
Zn3 O13 C135 C133 177.1(6) . . . . ?
C134 C133 C135 O12 -156.1(13) . . . . ?
C132 C133 C135 O12 13.8(14) . . . . ?
C134 C133 C135 O13 23.1(17) . . . . ?
C132 C133 C135 O13 -167.0(8) . . . . ?
Zn6 O31 C136 O32 2.0(18) . . . . ?
Zn6 O31 C136 C131 -174.8(8) . . . 3_666 ?
Zn7 O32 C136 O31 -5.1(17) . . . . ?
Zn7 O32 C136 C131 171.8(8) . . . 3_666 ?
