#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:32:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180341 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/10/7201062.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_7201062
loop_
_publ_author_name
'Cao, Xin-Yi'
'Yao, Yuan-Gen'
'Qin, Ye-Yan'
'Lin, Qi-Pu'
'Li, Zhao-Ji'
'Cheng, Jian-Kai'
'Zhang, Rui-Bo'
_publ_section_title
;
 Trapping in situ scission products of C--O ester bonds by unique
 coordination supramolecular architectures
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1815
_journal_paper_doi               10.1039/b904387j
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C332 H250 N16 O65 Zn8'
_chemical_formula_weight         6026.44
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.065(6)
_cell_angle_beta                 101.971(5)
_cell_angle_gamma                100.061(2)
_cell_formula_units_Z            1
_cell_length_a                   16.023(6)
_cell_length_b                   17.455(6)
_cell_length_c                   25.036(9)
_cell_measurement_reflns_used    11994
_cell_measurement_temperature    133.1500
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      2.5628
_cell_volume                     6715(4)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.1000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            53123
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8205
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3114
_exptl_crystal_size_max          0.1800
_exptl_crystal_size_mid          0.1600
_exptl_crystal_size_min          0.0600
_refine_diff_density_max         2.086
_refine_diff_density_min         -1.305
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1853
_refine_ls_number_reflns         30313
_refine_ls_number_restraints     241
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1557
_refine_ls_R_factor_gt           0.1052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1578P)²+12.6140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2774
_refine_ls_wR_factor_ref         0.3283
_reflns_number_gt                18126
_reflns_number_total             30313
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b904387j.txt
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7201062
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.77782(4) 0.60994(3) 0.27756(3) 0.03053(17) Uani 1 1 d . . .
Zn2 Zn 0.22659(4) 0.14596(4) -0.02738(3) 0.03191(18) Uani 1 1 d . . .
Zn3 Zn 0.76747(5) 0.08018(4) 0.76673(3) 0.0404(2) Uani 1 1 d . . .
Zn4 Zn 0.23480(4) -0.33737(4) 0.48491(3) 0.03264(18) Uani 1 1 d . . .
O1 O 0.6466(3) 0.6459(2) 0.26422(17) 0.0434(10) Uani 1 1 d . . .
O2 O 0.7402(3) 0.6718(2) 0.21166(17) 0.0418(10) Uani 1 1 d . . .
O3 O 0.2255(4) 0.2710(3) 0.03414(19) 0.0605(14) Uani 1 1 d . . .
O4 O 0.2583(3) 0.2533(2) -0.04634(18) 0.0413(10) Uani 1 1 d . . .
O5 O 0.4081(3) 0.7784(3) 0.07060(18) 0.0496(11) Uani 1 1 d . . .
O6 O 0.2963(4) 0.6256(3) -0.0148(2) 0.0644(15) Uani 1 1 d . . .
O7 O 0.3526(3) 0.1063(3) -0.01307(19) 0.0563(13) Uani 1 1 d . . .
O8 O 0.2619(3) 0.0860(3) 0.04111(18) 0.0464(11) Uani 1 1 d . . .
O9 O 0.7864(3) 0.4867(2) 0.21767(18) 0.0511(12) Uani 1 1 d . . .
O10 O 0.7484(3) 0.5029(2) 0.29722(17) 0.0358(9) Uani 1 1 d . . .
O11 O 0.5951(3) -0.0134(2) 0.18564(14) 0.0356(9) Uani 1 1 d . . .
O12 O 0.7201(3) 0.1333(2) 0.27021(16) 0.0403(10) Uani 1 1 d . . .
O13 O 0.2377(5) -0.2130(3) 0.54302(19) 0.080(2) Uani 1 1 d . . .
O14 O 0.2626(3) -0.2320(2) 0.46090(18) 0.0407(10) Uani 1 1 d . . .
O15 O 0.6356(3) 0.1078(3) 0.7501(2) 0.0552(13) Uani 1 1 d . . .
O16 O 0.7336(3) 0.1447(2) 0.70186(17) 0.0414(10) Uani 1 1 d . . .
O17 O 0.4091(3) 0.2672(3) 0.56628(17) 0.0441(10) Uani 1 1 d . . .
O18 O 0.2865(4) 0.1365(2) 0.48157(17) 0.0638(16) Uani 1 1 d . . .
O19 O 0.7684(4) -0.0480(3) 0.70802(19) 0.0564(13) Uani 1 1 d . . .
O20 O 0.7397(3) -0.0256(2) 0.78965(17) 0.0390(9) Uani 1 1 d . . .
O21 O 0.2645(3) -0.4116(3) 0.54879(17) 0.0468(11) Uani 1 1 d . . .
O22 O 0.3616(3) -0.3692(3) 0.50180(19) 0.0510(12) Uani 1 1 d . . .
O23 O 0.7076(5) -0.3995(3) 0.7643(3) 0.086(2) Uani 1 1 d . . .
O24 O 0.5914(3) -0.5394(3) 0.67597(17) 0.0433(10) Uani 1 1 d . . .
O26 O 0.0133(5) -0.3182(4) 0.7609(2) 0.1181(17) Uani 1 1 d DU . .
O27 O 0.0268(7) -0.1073(8) 0.5644(4) 0.229(7) Uani 1 1 d D . .
O28 O -0.0636(6) -0.0499(5) 0.6047(3) 0.127(2) Uani 1 1 d DU . .
H28 H -0.0458 -0.0110 0.5904 0.190 Uiso 1 1 calc R . .
O29 O 0.4395(7) 0.2535(5) 0.0443(2) 0.161(4) Uani 1 1 d DU . .
H29 H 0.4206 0.2102 0.0276 0.241 Uiso 1 1 calc R . .
O30 O 0.5089(4) 0.2741(3) 0.27772(18) 0.092(2) Uani 1 1 d DU . .
O31 O 0.5100(4) 0.0905(4) 0.4871(3) 0.101(2) Uani 1 1 d U . .
O32 O 0.4877(4) -0.0109(4) 0.4254(3) 0.101(2) Uani 1 1 d U . .
H32 H 0.4878 -0.0357 0.4523 0.152 Uiso 1 1 calc R . .
N1 N 0.9120(3) 0.6423(3) 0.2824(2) 0.0359(11) Uani 1 1 d . . .
N2 N 0.8186(3) 0.6825(2) 0.35260(19) 0.0332(10) Uani 1 1 d . . .
N3 N 0.0935(3) 0.1168(3) -0.02911(19) 0.0351(11) Uani 1 1 d . . .
N4 N 0.1821(3) 0.0725(3) -0.10211(19) 0.0323(10) Uani 1 1 d . . .
N5 N 0.9003(4) 0.1101(3) 0.7683(2) 0.0481(14) Uani 1 1 d . . .
N6 N 0.8118(3) 0.1537(3) 0.8407(2) 0.0389(11) Uani 1 1 d . . .
N7 N 0.1018(3) -0.3659(3) 0.4846(2) 0.0386(11) Uani 1 1 d . . .
N8 N 0.1884(3) -0.4092(3) 0.40953(19) 0.0313(10) Uani 1 1 d . . .
C1 C 0.6662(4) 0.6724(3) 0.2214(2) 0.0356(12) Uani 1 1 d . . .
C2 C 0.6015(3) 0.7055(3) 0.1818(2) 0.0285(11) Uani 1 1 d . . .
C3 C 0.6203(4) 0.7325(4) 0.1348(2) 0.0413(14) Uani 1 1 d . . .
H3A H 0.6758 0.7340 0.1286 0.050 Uiso 1 1 calc R . .
C4 C 0.5586(4) 0.7577(4) 0.0962(3) 0.0500(17) Uani 1 1 d . . .
H4A H 0.5721 0.7750 0.0640 0.060 Uiso 1 1 calc R . .
C5 C 0.4763(4) 0.7569(4) 0.1057(2) 0.0390(13) Uani 1 1 d . . .
C6 C 0.4574(4) 0.7329(4) 0.1548(3) 0.0445(15) Uani 1 1 d . . .
H6A H 0.4030 0.7338 0.1621 0.053 Uiso 1 1 calc R . .
C7 C 0.5197(4) 0.7080(4) 0.1921(3) 0.0443(15) Uani 1 1 d . . .
H7A H 0.5073 0.6924 0.2250 0.053 Uiso 1 1 calc R . .
C8 C 0.4225(5) 0.7868(5) 0.0147(3) 0.061(2) Uani 1 1 d . . .
H8A H 0.4369 0.7394 0.0000 0.073 Uiso 1 1 calc R . .
H8B H 0.4697 0.8301 0.0150 0.073 Uiso 1 1 calc R . .
C9 C 0.3390(4) 0.8018(4) -0.0195(2) 0.0408(14) Uani 1 1 d . . .
C10 C 0.3154(5) 0.8745(4) -0.0173(3) 0.0449(15) Uani 1 1 d . . .
H10A H 0.3517 0.9150 0.0067 0.054 Uiso 1 1 calc R . .
C11 C 0.2419(5) 0.8885(4) -0.0488(3) 0.0479(16) Uani 1 1 d . . .
H11A H 0.2285 0.9381 -0.0460 0.057 Uiso 1 1 calc R . .
C12 C 0.1872(4) 0.8321(4) -0.0843(3) 0.0477(16) Uani 1 1 d . . .
H12A H 0.1369 0.8429 -0.1061 0.057 Uiso 1 1 calc R . .
C13 C 0.2063(4) 0.7585(4) -0.0882(3) 0.0488(16) Uani 1 1 d . . .
H13A H 0.1680 0.7192 -0.1122 0.059 Uiso 1 1 calc R . .
C14 C 0.2830(5) 0.7419(3) -0.0563(3) 0.0457(15) Uani 1 1 d . . .
C15 C 0.2996(6) 0.6597(4) -0.0641(3) 0.0575(19) Uani 1 1 d . . .
H15A H 0.2558 0.6297 -0.0941 0.069 Uiso 1 1 calc R . .
H15B H 0.3562 0.6610 -0.0726 0.069 Uiso 1 1 calc R . .
C16 C 0.2895(5) 0.5461(4) -0.0173(3) 0.0529(18) Uani 1 1 d . . .
C17 C 0.2892(5) 0.4966(4) -0.0631(3) 0.059(2) Uani 1 1 d . . .
H17A H 0.2963 0.5172 -0.0957 0.071 Uiso 1 1 calc R . .
C18 C 0.2777(5) 0.4147(4) -0.0596(3) 0.0491(17) Uani 1 1 d . . .
H18A H 0.2773 0.3814 -0.0899 0.059 Uiso 1 1 calc R . .
C19 C 0.2672(4) 0.3844(3) -0.0107(3) 0.0438(15) Uani 1 1 d . . .
C20 C 0.2708(6) 0.4356(4) 0.0349(3) 0.066(2) Uani 1 1 d . . .
H20A H 0.2664 0.4157 0.0681 0.079 Uiso 1 1 calc R . .
C21 C 0.2807(6) 0.5150(4) 0.0315(3) 0.071(2) Uani 1 1 d . . .
H21A H 0.2815 0.5480 0.0621 0.085 Uiso 1 1 calc R . .
C22 C 0.2498(4) 0.2978(3) -0.0072(3) 0.0441(15) Uani 1 1 d . . .
C23 C 0.0514(4) 0.1381(4) 0.0073(3) 0.0436(15) Uani 1 1 d . . .
H23A H 0.0814 0.1736 0.0369 0.052 Uiso 1 1 calc R . .
C24 C -0.0372(5) 0.1091(4) 0.0030(3) 0.0490(17) Uani 1 1 d . . .
H24A H -0.0651 0.1260 0.0293 0.059 Uiso 1 1 calc R . .
C25 C -0.0832(4) 0.0558(4) -0.0401(3) 0.0452(16) Uani 1 1 d . . .
H25B H -0.1420 0.0363 -0.0431 0.054 Uiso 1 1 calc R . .
C26 C -0.0403(4) 0.0315(3) -0.0789(3) 0.0386(13) Uani 1 1 d . . .
C27 C -0.0813(4) -0.0235(4) -0.1242(3) 0.0491(16) Uani 1 1 d . . .
H27A H -0.1400 -0.0451 -0.1289 0.059 Uiso 1 1 calc R . .
C28 C -0.0366(5) -0.0455(4) -0.1611(3) 0.0554(18) Uani 1 1 d . . .
H28A H -0.0659 -0.0809 -0.1910 0.067 Uiso 1 1 calc R . .
C29 C 0.0547(4) -0.0156(3) -0.1553(2) 0.0375(13) Uani 1 1 d . . .
C30 C 0.1048(4) -0.0367(4) -0.1913(2) 0.0431(14) Uani 1 1 d . . .
H30A H 0.0794 -0.0727 -0.2216 0.052 Uiso 1 1 calc R . .
C31 C 0.1908(4) -0.0044(4) -0.1819(2) 0.0425(14) Uani 1 1 d . . .
H31A H 0.2247 -0.0189 -0.2053 0.051 Uiso 1 1 calc R . .
C32 C 0.0969(3) 0.0404(3) -0.1107(2) 0.0299(11) Uani 1 1 d . . .
C33 C 0.2280(4) 0.0509(3) -0.1368(2) 0.0353(12) Uani 1 1 d . . .
H33A H 0.2866 0.0732 -0.1310 0.042 Uiso 1 1 calc R . .
C34 C 0.0487(3) 0.0636(3) -0.0724(2) 0.0305(11) Uani 1 1 d . . .
C35 C 0.3347(4) 0.0821(3) 0.0303(2) 0.0340(12) Uani 1 1 d . . .
C36 C 0.4003(4) 0.0529(3) 0.0713(2) 0.0297(11) Uani 1 1 d . . .
C37 C 0.4815(4) 0.0502(4) 0.0609(2) 0.0400(14) Uani 1 1 d . . .
H37A H 0.4935 0.0644 0.0276 0.048 Uiso 1 1 calc R . .
C38 C 0.5447(4) 0.0269(4) 0.0993(2) 0.0437(15) Uani 1 1 d . . .
H38A H 0.5988 0.0251 0.0918 0.052 Uiso 1 1 calc R . .
C39 C 0.5273(4) 0.0058(3) 0.1496(2) 0.0305(11) Uani 1 1 d . . .
C40 C 0.4452(3) 0.0068(3) 0.1599(2) 0.0290(11) Uani 1 1 d . . .
H40A H 0.4327 -0.0082 0.1929 0.035 Uiso 1 1 calc R . .
C41 C 0.3831(4) 0.0300(3) 0.1209(2) 0.0296(11) Uani 1 1 d . . .
H41A H 0.3284 0.0305 0.1279 0.036 Uiso 1 1 calc R . .
C42 C 0.5831(4) -0.0210(3) 0.2403(2) 0.0325(12) Uani 1 1 d . . .
H42A H 0.5338 -0.0622 0.2401 0.039 Uiso 1 1 calc R . .
H42B H 0.5719 0.0275 0.2555 0.039 Uiso 1 1 calc R . .
C43 C 0.6639(4) -0.0401(3) 0.2743(2) 0.0303(11) Uani 1 1 d . . .
C44 C 0.6793(4) -0.1153(3) 0.2682(2) 0.0375(13) Uani 1 1 d . . .
H44A H 0.6403 -0.1517 0.2422 0.045 Uiso 1 1 calc R . .
C45 C 0.7510(5) -0.1376(3) 0.2995(3) 0.0446(15) Uani 1 1 d . . .
H45A H 0.7599 -0.1885 0.2949 0.054 Uiso 1 1 calc R . .
C46 C 0.8092(5) -0.0836(4) 0.3376(3) 0.0463(16) Uani 1 1 d . . .
H46A H 0.8573 -0.0981 0.3594 0.056 Uiso 1 1 calc R . .
C47 C 0.7956(4) -0.0076(4) 0.3433(2) 0.0408(14) Uani 1 1 d . . .
H47A H 0.8357 0.0289 0.3686 0.049 Uiso 1 1 calc R . .
C48 C 0.7240(4) 0.0149(3) 0.3123(2) 0.0290(11) Uani 1 1 d . . .
C49 C 0.7134(4) 0.0983(3) 0.3208(2) 0.0323(12) Uani 1 1 d . . .
H49A H 0.6573 0.1003 0.3291 0.039 Uiso 1 1 calc R . .
H49B H 0.7584 0.1262 0.3510 0.039 Uiso 1 1 calc R . .
C50 C 0.7270(4) 0.2122(3) 0.2703(2) 0.0332(12) Uani 1 1 d . . .
C51 C 0.7361(5) 0.2427(3) 0.2216(2) 0.0420(15) Uani 1 1 d . . .
H51A H 0.7342 0.2093 0.1909 0.050 Uiso 1 1 calc R . .
C52 C 0.7480(4) 0.3221(4) 0.2181(2) 0.0406(14) Uani 1 1 d . . .
H52A H 0.7557 0.3419 0.1854 0.049 Uiso 1 1 calc R . .
C53 C 0.7488(4) 0.3731(3) 0.2629(2) 0.0331(12) Uani 1 1 d . . .
C54 C 0.7373(4) 0.3425(3) 0.3109(2) 0.0308(11) Uani 1 1 d . . .
H54A H 0.7361 0.3760 0.3408 0.037 Uiso 1 1 calc R . .
C55 C 0.7272(4) 0.2618(3) 0.3158(2) 0.0307(11) Uani 1 1 d . . .
H55A H 0.7208 0.2419 0.3488 0.037 Uiso 1 1 calc R . .
C56 C 0.7609(4) 0.4595(3) 0.2578(2) 0.0369(13) Uani 1 1 d . . .
C57 C 0.9556(5) 0.6217(4) 0.2458(3) 0.0471(16) Uani 1 1 d . . .
H57A H 0.9264 0.5866 0.2157 0.057 Uiso 1 1 calc R . .
C58 C 1.0446(5) 0.6515(4) 0.2514(3) 0.057(2) Uani 1 1 d . . .
H58A H 1.0738 0.6358 0.2255 0.068 Uiso 1 1 calc R . .
C59 C 1.0883(4) 0.7042(4) 0.2953(3) 0.0548(19) Uani 1 1 d . . .
H59A H 1.1471 0.7246 0.2993 0.066 Uiso 1 1 calc R . .
C60 C 1.0429(4) 0.7268(4) 0.3343(3) 0.0451(16) Uani 1 1 d . . .
C61 C 1.0824(5) 0.7803(4) 0.3806(3) 0.057(2) Uani 1 1 d . . .
H61A H 1.1410 0.8024 0.3863 0.068 Uiso 1 1 calc R . .
C62 C 1.0357(5) 0.7996(4) 0.4166(3) 0.060(2) Uani 1 1 d . . .
H62A H 1.0635 0.8345 0.4470 0.072 Uiso 1 1 calc R . .
C63 C 0.9444(5) 0.7682(4) 0.4096(3) 0.0464(16) Uani 1 1 d . . .
C64 C 0.8920(5) 0.7864(4) 0.4451(3) 0.0525(17) Uani 1 1 d . . .
H64A H 0.9159 0.8209 0.4763 0.063 Uiso 1 1 calc R . .
C65 C 0.8064(5) 0.7535(4) 0.4338(3) 0.0476(15) Uani 1 1 d . . .
H65A H 0.7716 0.7657 0.4572 0.057 Uiso 1 1 calc R . .
C66 C 0.7701(4) 0.7008(3) 0.3868(2) 0.0374(13) Uani 1 1 d . . .
H66A H 0.7113 0.6786 0.3795 0.045 Uiso 1 1 calc R . .
C67 C 0.9034(4) 0.7145(3) 0.3638(2) 0.0358(13) Uani 1 1 d . . .
C68 C 0.9539(4) 0.6933(3) 0.3257(2) 0.0344(12) Uani 1 1 d . . .
C69 C 0.2557(5) -0.1873(3) 0.5006(3) 0.0445(15) Uani 1 1 d . . .
C70 C 0.2672(5) -0.1010(3) 0.4936(2) 0.0449(16) Uani 1 1 d . . .
C71 C 0.2750(8) -0.0484(4) 0.5387(3) 0.087(4) Uani 1 1 d . . .
H71A H 0.2728 -0.0666 0.5727 0.105 Uiso 1 1 calc R . .
C72 C 0.2861(8) 0.0315(4) 0.5333(3) 0.085(3) Uani 1 1 d . . .
H72A H 0.2955 0.0669 0.5640 0.102 Uiso 1 1 calc R . .
C73 C 0.2832(5) 0.0580(3) 0.4820(3) 0.0518(18) Uani 1 1 d . . .
C74 C 0.2813(4) 0.0068(3) 0.4380(2) 0.0372(13) Uani 1 1 d . . .
H74A H 0.2846 0.0251 0.4042 0.045 Uiso 1 1 calc R . .
C75 C 0.2744(4) -0.0727(3) 0.4441(2) 0.0353(12) Uani 1 1 d . . .
H75A H 0.2746 -0.1070 0.4145 0.042 Uiso 1 1 calc R . .
C76 C 0.2928(4) 0.1703(3) 0.4322(2) 0.0412(14) Uani 1 1 d . . .
H76A H 0.2466 0.1433 0.4023 0.049 Uiso 1 1 calc R . .
H76B H 0.3482 0.1668 0.4232 0.049 Uiso 1 1 calc R . .
C77 C 0.2850(4) 0.2542(3) 0.4409(2) 0.0346(12) Uani 1 1 d . . .
C78 C 0.2142(5) 0.2802(4) 0.4101(3) 0.0474(16) Uani 1 1 d . . .
H78A H 0.1738 0.2459 0.3834 0.057 Uiso 1 1 calc R . .
C79 C 0.2030(5) 0.3578(5) 0.4189(3) 0.058(2) Uani 1 1 d . . .
H79A H 0.1563 0.3753 0.3978 0.069 Uiso 1 1 calc R . .
C80 C 0.2624(6) 0.4075(4) 0.4592(3) 0.059(2) Uani 1 1 d . . .
H80A H 0.2552 0.4586 0.4659 0.071 Uiso 1 1 calc R . .
C81 C 0.3307(5) 0.3826(4) 0.4889(3) 0.0504(17) Uani 1 1 d . . .
H81A H 0.3696 0.4169 0.5163 0.061 Uiso 1 1 calc R . .
C82 C 0.3451(4) 0.3076(3) 0.4800(2) 0.0361(13) Uani 1 1 d . . .
C83 C 0.4259(4) 0.2862(4) 0.5137(2) 0.0439(14) Uani 1 1 d . . .
H83A H 0.4404 0.2416 0.4953 0.053 Uiso 1 1 calc R . .
H83B H 0.4744 0.3297 0.5185 0.053 Uiso 1 1 calc R . .
C84 C 0.4745(4) 0.2406(3) 0.6004(2) 0.0363(13) Uani 1 1 d . . .
C85 C 0.4531(5) 0.2121(4) 0.6478(3) 0.0528(18) Uani 1 1 d . . .
H85A H 0.3994 0.2147 0.6556 0.063 Uiso 1 1 calc R . .
C86 C 0.5132(4) 0.1798(4) 0.6829(3) 0.0544(19) Uani 1 1 d . . .
H86A H 0.4987 0.1590 0.7139 0.065 Uiso 1 1 calc R . .
C87 C 0.5951(4) 0.1779(3) 0.6729(2) 0.0341(12) Uani 1 1 d . . .
C88 C 0.6163(4) 0.2110(3) 0.6279(2) 0.0353(12) Uani 1 1 d . . .
H88A H 0.6718 0.2126 0.6216 0.042 Uiso 1 1 calc R . .
C89 C 0.5557(4) 0.2422(3) 0.5914(2) 0.0383(13) Uani 1 1 d . . .
H89A H 0.5708 0.2642 0.5609 0.046 Uiso 1 1 calc R . .
C90 C 0.6570(4) 0.1417(3) 0.7102(3) 0.0397(13) Uani 1 1 d . . .
C91 C 0.9419(5) 0.0877(5) 0.7307(4) 0.063(2) Uani 1 1 d . . .
H91A H 0.9117 0.0521 0.7011 0.076 Uiso 1 1 calc R . .
C92 C 1.0312(6) 0.1177(6) 0.7354(5) 0.086(3) Uani 1 1 d . . .
H92A H 1.0592 0.1002 0.7095 0.103 Uiso 1 1 calc R . .
C93 C 1.0766(5) 0.1711(6) 0.7768(4) 0.074(3) Uani 1 1 d . . .
H93A H 1.1351 0.1909 0.7791 0.089 Uiso 1 1 calc R . .
C94 C 1.0338(5) 0.1968(5) 0.8171(4) 0.066(2) Uani 1 1 d . . .
C95 C 1.0764(6) 0.2529(6) 0.8619(4) 0.080(3) Uani 1 1 d . . .
H95A H 1.1348 0.2750 0.8658 0.096 Uiso 1 1 calc R . .
C96 C 1.0322(6) 0.2745(5) 0.8993(4) 0.078(3) Uani 1 1 d . . .
H96A H 1.0607 0.3110 0.9286 0.094 Uiso 1 1 calc R . .
C97 C 0.9420(5) 0.2415(4) 0.8939(3) 0.059(2) Uani 1 1 d . . .
C98 C 0.8915(6) 0.2622(4) 0.9304(3) 0.062(2) Uani 1 1 d . . .
H98A H 0.9167 0.2994 0.9599 0.074 Uiso 1 1 calc R . .
C99 C 0.8071(5) 0.2285(4) 0.9227(3) 0.0552(19) Uani 1 1 d . . .
H99A H 0.7749 0.2411 0.9477 0.066 Uiso 1 1 calc R . .
C100 C 0.7674(4) 0.1743(4) 0.8769(3) 0.0432(14) Uani 1 1 d . . .
H10B H 0.7087 0.1523 0.8717 0.052 Uiso 1 1 calc R . .
C101 C 0.8980(4) 0.1871(4) 0.8498(3) 0.0456(16) Uani 1 1 d . . .
C102 C 0.9463(4) 0.1633(4) 0.8105(3) 0.0487(18) Uani 1 1 d . . .
C103 C 0.7489(4) -0.0722(3) 0.7507(2) 0.0374(13) Uani 1 1 d . . .
C104 C 0.7358(4) -0.1578(3) 0.7585(3) 0.0404(14) Uani 1 1 d . . .
C105 C 0.7237(6) -0.2112(4) 0.7132(3) 0.0591(19) Uani 1 1 d . . .
H10C H 0.7225 -0.1925 0.6790 0.071 Uiso 1 1 calc R . .
C106 C 0.7133(6) -0.2910(4) 0.7165(4) 0.068(2) Uani 1 1 d . . .
H10D H 0.7047 -0.3255 0.6854 0.082 Uiso 1 1 calc R . .
C107 C 0.7161(5) -0.3166(4) 0.7663(4) 0.064(2) Uani 1 1 d . . .
C108 C 0.7240(5) -0.2670(5) 0.8134(3) 0.064(2) Uani 1 1 d . . .
H10E H 0.7230 -0.2869 0.8471 0.077 Uiso 1 1 calc R . .
C109 C 0.7337(4) -0.1850(4) 0.8085(3) 0.0484(16) Uani 1 1 d . . .
H10F H 0.7386 -0.1504 0.8391 0.058 Uiso 1 1 calc R . .
C110 C 0.6981(6) -0.4338(5) 0.8105(3) 0.069(2) Uani 1 1 d . . .
H11B H 0.6402 -0.4342 0.8167 0.083 Uiso 1 1 calc R . .
H11C H 0.7403 -0.4059 0.8421 0.083 Uiso 1 1 calc R . .
C111 C 0.7128(5) -0.5173(3) 0.8011(3) 0.0465(15) Uani 1 1 d . . .
C112 C 0.7864(5) -0.5325(5) 0.8346(3) 0.0600(19) Uani 1 1 d . . .
H11D H 0.8216 -0.4930 0.8599 0.072 Uiso 1 1 calc R . .
C113 C 0.8084(6) -0.6020(6) 0.8316(3) 0.070(3) Uani 1 1 d . . .
H11E H 0.8587 -0.6107 0.8547 0.084 Uiso 1 1 calc R . .
C114 C 0.7587(6) -0.6600(5) 0.7955(4) 0.070(3) Uani 1 1 d . . .
H11F H 0.7745 -0.7087 0.7938 0.084 Uiso 1 1 calc R . .
C115 C 0.6831(5) -0.6475(4) 0.7606(3) 0.0534(18) Uani 1 1 d . . .
H11G H 0.6488 -0.6881 0.7357 0.064 Uiso 1 1 calc R . .
C116 C 0.6593(4) -0.5763(4) 0.7626(2) 0.0390(13) Uani 1 1 d . . .
C117 C 0.5763(5) -0.5619(6) 0.7280(3) 0.071(3) Uani 1 1 d . . .
H11H H 0.5320 -0.6089 0.7226 0.085 Uiso 1 1 calc R . .
H11I H 0.5559 -0.5207 0.7463 0.085 Uiso 1 1 calc R . .
C118 C 0.5255(4) -0.5131(3) 0.6435(2) 0.0363(12) Uani 1 1 d . . .
C119 C 0.4418(4) -0.5215(4) 0.6514(2) 0.0423(14) Uani 1 1 d . . .
H11J H 0.4261 -0.5498 0.6794 0.051 Uiso 1 1 calc R . .
C120 C 0.3808(4) -0.4878(4) 0.6174(2) 0.0372(13) Uani 1 1 d . . .
H12B H 0.3247 -0.4928 0.6233 0.045 Uiso 1 1 calc R . .
C121 C 0.4025(4) -0.4474(3) 0.5754(2) 0.0358(12) Uani 1 1 d . . .
C122 C 0.5473(4) -0.4754(4) 0.5996(3) 0.0505(17) Uani 1 1 d . . .
H12C H 0.6028 -0.4720 0.5930 0.061 Uiso 1 1 calc R . .
C123 C 0.4851(5) -0.4423(4) 0.5651(3) 0.0530(18) Uani 1 1 d . . .
H12D H 0.4992 -0.4170 0.5355 0.064 Uiso 1 1 calc R . .
C124 C 0.3401(4) -0.4075(3) 0.5398(2) 0.0398(13) Uani 1 1 d . . .
C125 C 0.0621(5) -0.3433(5) 0.5225(3) 0.058(2) Uani 1 1 d . . .
H12E H 0.0942 -0.3086 0.5520 0.070 Uiso 1 1 calc R . .
C126 C -0.0249(6) -0.3694(6) 0.5196(4) 0.069(2) Uani 1 1 d . . .
H12F H -0.0507 -0.3521 0.5469 0.082 Uiso 1 1 calc R . .
C127 C -0.0731(5) -0.4204(6) 0.4769(4) 0.075(3) Uani 1 1 d . . .
H12G H -0.1321 -0.4378 0.4747 0.090 Uiso 1 1 calc R . .
C128 C -0.0326(4) -0.4472(4) 0.4353(3) 0.0503(17) Uani 1 1 d . . .
C129 C -0.0771(5) -0.4988(5) 0.3882(3) 0.060(2) Uani 1 1 d . . .
H12H H -0.1364 -0.5179 0.3833 0.072 Uiso 1 1 calc R . .
C130 C -0.0349(5) -0.5203(4) 0.3507(3) 0.0545(19) Uani 1 1 d . . .
H13B H -0.0654 -0.5550 0.3207 0.065 Uiso 1 1 calc R . .
C131 C 0.0569(4) -0.4912(3) 0.3556(3) 0.0427(15) Uani 1 1 d . . .
C132 C 0.1051(5) -0.5109(4) 0.3175(3) 0.0477(16) Uani 1 1 d . . .
H13C H 0.0778 -0.5446 0.2863 0.057 Uiso 1 1 calc R . .
C133 C 0.1918(5) -0.4805(4) 0.3262(3) 0.0470(16) Uani 1 1 d . . .
H13D H 0.2239 -0.4935 0.3012 0.056 Uiso 1 1 calc R . .
C134 C 0.2320(4) -0.4295(3) 0.3733(2) 0.0343(12) Uani 1 1 d . . .
H13E H 0.2912 -0.4093 0.3793 0.041 Uiso 1 1 calc R . .
C135 C 0.1019(4) -0.4397(3) 0.4007(2) 0.0334(12) Uani 1 1 d . . .
C136 C 0.0565(4) -0.4166(3) 0.4413(3) 0.0387(14) Uani 1 1 d . . .
C138 C -0.0194(5) -0.3766(4) 0.8966(2) 0.1249(16) Uani 1 1 d GDU . .
C139 C 0.0087(5) -0.4291(4) 0.9329(2) 0.1233(18) Uani 1 1 d GDU . .
H13H H -0.0072 -0.4305 0.9666 0.148 Uiso 1 1 calc R . .
C140 C 0.0605(5) -0.4796(4) 0.9188(3) 0.1237(19) Uani 1 1 d GU . .
H14A H 0.0793 -0.5147 0.9431 0.148 Uiso 1 1 calc R . .
C141 C 0.0841(5) -0.4776(4) 0.8685(3) 0.1222(19) Uani 1 1 d GU . .
H14B H 0.1188 -0.5114 0.8591 0.147 Uiso 1 1 calc R . .
C142 C 0.0560(5) -0.4251(4) 0.8322(2) 0.1198(17) Uani 1 1 d GDU . .
H14C H 0.0719 -0.4237 0.7985 0.144 Uiso 1 1 calc R . .
C143 C 0.0042(5) -0.3746(4) 0.8463(2) 0.1193(16) Uani 1 1 d GDU . .
C144 C -0.0246(7) -0.3171(6) 0.8089(3) 0.1176(17) Uani 1 1 d DU . .
H14E H -0.0875 -0.3288 0.7973 0.141 Uiso 1 1 calc R . .
H14F H -0.0078 -0.2653 0.8283 0.141 Uiso 1 1 calc R . .
C145 C 0.0061(4) -0.2615(4) 0.7219(2) 0.117(2) Uani 1 1 d GDU . .
C146 C -0.0487(4) -0.2082(4) 0.7232(2) 0.090(3) Uani 1 1 d GDU . .
H14D H -0.0819 -0.2092 0.7497 0.108 Uiso 1 1 calc R . .
C147 C -0.0539(4) -0.1533(4) 0.6850(3) 0.117(4) Uani 1 1 d GDU . .
H14G H -0.0906 -0.1176 0.6859 0.141 Uiso 1 1 calc R . .
C148 C -0.0043(5) -0.1517(4) 0.6455(2) 0.106(2) Uani 1 1 d GDU . .
C149 C 0.0505(4) -0.2050(4) 0.6442(2) 0.112(4) Uani 1 1 d GD . .
H14H H 0.0837 -0.2040 0.6178 0.135 Uiso 1 1 calc R . .
C150 C 0.0557(4) -0.2599(4) 0.6824(3) 0.117(4) Uani 1 1 d GD . .
H15C H 0.0924 -0.2956 0.6816 0.140 Uiso 1 1 calc R . .
C152 C 0.4477(6) 0.2475(3) 0.1015(2) 0.090(3) Uani 1 1 d DU . .
H15D H 0.4862 0.2116 0.1133 0.107 Uiso 1 1 calc R . .
H15E H 0.3912 0.2264 0.1085 0.107 Uiso 1 1 calc R . .
C153 C 0.4835(3) 0.3267(2) 0.13464(17) 0.094(4) Uani 1 1 d GD . .
C154 C 0.4933(4) 0.3950(3) 0.10862(19) 0.102(4) Uani 1 1 d GD . .
H15F H 0.4773 0.3929 0.0706 0.123 Uiso 1 1 calc R . .
C155 C 0.5269(4) 0.4665(2) 0.1394(3) 0.101(4) Uani 1 1 d G . .
H15G H 0.5335 0.5122 0.1220 0.121 Uiso 1 1 calc R . .
C156 C 0.5509(4) 0.4697(2) 0.1962(3) 0.099(4) Uani 1 1 d G . .
H15H H 0.5734 0.5175 0.2169 0.119 Uiso 1 1 calc R . .
C157 C 0.5411(4) 0.4013(3) 0.22227(19) 0.110(4) Uani 1 1 d GD . .
H15I H 0.5571 0.4034 0.2603 0.132 Uiso 1 1 calc R . .
C158 C 0.5074(3) 0.3298(2) 0.19147(17) 0.080(3) Uani 1 1 d GD . .
C159 C 0.4981(6) 0.2567(3) 0.2191(2) 0.079(2) Uani 1 1 d DU . .
H15J H 0.4410 0.2250 0.2041 0.094 Uiso 1 1 calc R . .
H15K H 0.5413 0.2271 0.2122 0.094 Uiso 1 1 calc R . .
C160 C 0.5087(4) 0.2174(3) 0.31639(18) 0.080(3) Uani 1 1 d GD . .
C161 C 0.5360(4) 0.2445(2) 0.37160(19) 0.116(5) Uani 1 1 d GD . .
H16A H 0.5562 0.2976 0.3819 0.139 Uiso 1 1 calc R . .
C162 C 0.5331(4) 0.1922(3) 0.41145(16) 0.111(5) Uani 1 1 d GD . .
H16B H 0.5514 0.2103 0.4484 0.133 Uiso 1 1 calc R . .
C163 C 0.5029(4) 0.1129(3) 0.39610(18) 0.088(2) Uani 1 1 d GDU . .
C164 C 0.4756(3) 0.0858(2) 0.3409(2) 0.080(3) Uani 1 1 d GD . .
H16C H 0.4553 0.0327 0.3306 0.096 Uiso 1 1 calc R . .
C165 C 0.4784(4) 0.1381(3) 0.30104(16) 0.102(4) Uani 1 1 d GD . .
H16D H 0.4601 0.1200 0.2641 0.122 Uiso 1 1 calc R . .
C166 C 0.4994(5) 0.0598(4) 0.4399(2) 0.091(2) Uani 1 1 d DU . .
C151 C -0.0173(7) -0.1014(6) 0.5999(3) 0.108(2) Uani 1 1 d DU . .
O25 O -0.0820(7) -0.3253(6) 0.9685(3) 0.166(3) Uani 1 1 d DU . .
H25A H -0.1171 -0.2994 0.9755 0.199 Uiso 1 1 calc R . .
C137 C -0.0745(8) -0.3185(6) 0.9117(3) 0.1320(19) Uani 1 1 d DU . .
H13F H -0.0472 -0.2657 0.9076 0.158 Uiso 1 1 calc R . .
H13G H -0.1318 -0.3299 0.8875 0.158 Uiso 1 1 calc R . .
O1W O 0.0867(8) -0.0096(7) 0.4936(5) 0.085(4) Uani 0.50 1 d PU . .
H1WA H 0.0703 -0.0410 0.5158 0.127 Uiso 0.50 1 d PR . .
H1WB H 0.0434 0.0130 0.4858 0.127 Uiso 0.50 1 d PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O10 Zn1 O2 136.74(18) . . ?
O10 Zn1 N1 110.96(16) . . ?
O2 Zn1 N1 95.80(17) . . ?
O10 Zn1 N2 106.17(17) . . ?
O2 Zn1 N2 112.21(17) . . ?
N1 Zn1 N2 78.55(19) . . ?
O10 Zn1 O1 101.00(15) . . ?
O2 Zn1 O1 60.86(15) . . ?
N1 Zn1 O1 147.88(15) . . ?
N2 Zn1 O1 89.87(17) . . ?
O10 Zn1 C1 120.96(17) . . ?
O2 Zn1 C1 30.43(18) . . ?
N1 Zn1 C1 124.06(18) . . ?
N2 Zn1 C1 104.10(18) . . ?
O1 Zn1 C1 30.51(17) . . ?
O4 Zn2 O8 135.10(19) . . ?
O4 Zn2 N3 111.22(17) . . ?
O8 Zn2 N3 93.68(17) . . ?
O4 Zn2 N4 107.39(17) . . ?
O8 Zn2 N4 113.76(17) . . ?
N3 Zn2 N4 79.30(18) . . ?
O4 Zn2 O7 102.37(18) . . ?
O8 Zn2 O7 60.95(16) . . ?
N3 Zn2 O7 146.41(17) . . ?
N4 Zn2 O7 90.81(18) . . ?
O4 Zn2 C35 121.13(18) . . ?
O8 Zn2 C35 30.62(17) . . ?
N3 Zn2 C35 122.11(17) . . ?
N4 Zn2 C35 105.26(17) . . ?
O7 Zn2 C35 30.39(17) . . ?
O20 Zn3 O16 140.73(18) . . ?
O20 Zn3 N5 110.26(18) . . ?
O16 Zn3 N5 93.10(18) . . ?
O20 Zn3 N6 104.85(17) . . ?
O16 Zn3 N6 110.42(17) . . ?
N5 Zn3 N6 79.1(2) . . ?
O20 Zn3 O15 98.91(17) . . ?
O16 Zn3 O15 62.05(15) . . ?
N5 Zn3 O15 150.81(18) . . ?
N6 Zn3 O15 94.74(19) . . ?
O20 Zn3 C90 122.25(19) . . ?
O16 Zn3 C90 31.26(17) . . ?
N5 Zn3 C90 123.15(19) . . ?
N6 Zn3 C90 105.10(19) . . ?
O15 Zn3 C90 30.80(17) . . ?
O14 Zn4 N7 110.00(17) . . ?
O14 Zn4 N8 102.95(17) . . ?
N7 Zn4 N8 79.60(19) . . ?
O14 Zn4 O21 145.33(18) . . ?
N7 Zn4 O21 90.95(18) . . ?
N8 Zn4 O21 107.94(17) . . ?
O14 Zn4 O22 101.16(17) . . ?
N7 Zn4 O22 148.81(17) . . ?
N8 Zn4 O22 95.07(18) . . ?
O21 Zn4 O22 61.21(16) . . ?
O14 Zn4 C124 125.79(19) . . ?
N7 Zn4 C124 120.7(2) . . ?
N8 Zn4 C124 103.81(18) . . ?
O21 Zn4 C124 30.67(19) . . ?
O22 Zn4 C124 30.54(18) . . ?
O14 Zn4 C69 28.48(19) . . ?
N7 Zn4 C69 98.8(2) . . ?
N8 Zn4 C69 127.98(18) . . ?
O21 Zn4 C69 124.07(18) . . ?
O22 Zn4 C69 108.3(2) . . ?
C124 Zn4 C69 120.0(2) . . ?
C1 O1 Zn1 84.5(3) . . ?
C1 O2 Zn1 93.6(3) . . ?
C22 O4 Zn2 106.4(4) . . ?
C5 O5 C8 113.5(5) . . ?
C16 O6 C15 116.2(5) . . ?
C35 O7 Zn2 86.5(4) . . ?
C35 O8 Zn2 92.1(3) . . ?
C56 O10 Zn1 104.8(3) . . ?
C39 O11 C42 115.6(4) . . ?
C50 O12 C49 118.2(4) . . ?
C69 O14 Zn4 103.5(4) . . ?
C90 O15 Zn3 85.8(3) . . ?
C90 O16 Zn3 92.1(3) . . ?
C84 O17 C83 115.3(4) . . ?
C73 O18 C76 117.9(4) . . ?
C103 O20 Zn3 105.6(3) . . ?
C124 O21 Zn4 89.8(4) . . ?
C124 O22 Zn4 88.9(4) . . ?
C110 O23 C107 117.5(7) . . ?
C118 O24 C117 115.6(5) . . ?
C145 O26 C144 123.1(4) . . ?
C151 O28 H28 109.5 . . ?
C152 O29 H29 109.5 . . ?
C160 O30 C159 124.8(4) . . ?
C166 O32 H32 109.5 . . ?
C57 N1 C68 119.2(6) . . ?
C57 N1 Zn1 126.8(5) . . ?
C68 N1 Zn1 113.8(4) . . ?
C66 N2 C67 118.9(5) . . ?
C66 N2 Zn1 128.0(4) . . ?
C67 N2 Zn1 113.0(4) . . ?
C23 N3 C34 118.4(5) . . ?
C23 N3 Zn2 128.4(5) . . ?
C34 N3 Zn2 113.0(4) . . ?
C33 N4 C32 118.9(5) . . ?
C33 N4 Zn2 128.6(4) . . ?
C32 N4 Zn2 112.3(4) . . ?
C91 N5 C102 118.1(7) . . ?
C91 N5 Zn3 127.3(6) . . ?
C102 N5 Zn3 114.4(4) . . ?
C100 N6 C101 117.4(6) . . ?
C100 N6 Zn3 129.4(5) . . ?
C101 N6 Zn3 113.0(4) . . ?
C125 N7 C136 119.9(6) . . ?
C125 N7 Zn4 127.3(5) . . ?
C136 N7 Zn4 112.6(4) . . ?
C134 N8 C135 118.5(5) . . ?
C134 N8 Zn4 129.2(4) . . ?
C135 N8 Zn4 112.3(4) . . ?
O2 C1 O1 120.8(5) . . ?
O2 C1 C2 119.1(5) . . ?
O1 C1 C2 120.1(5) . . ?
O2 C1 Zn1 56.0(3) . . ?
O1 C1 Zn1 65.0(3) . . ?
C2 C1 Zn1 173.2(4) . . ?
C3 C2 C7 118.7(5) . . ?
C3 C2 C1 121.1(5) . . ?
C7 C2 C1 120.2(5) . . ?
C2 C3 C4 121.3(6) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 H3A 119.4 . . ?
C3 C4 C5 119.6(6) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
O5 C5 C4 125.9(5) . . ?
O5 C5 C6 114.4(5) . . ?
C4 C5 C6 119.7(5) . . ?
C7 C6 C5 119.3(6) . . ?
C7 C6 H6A 120.3 . . ?
C5 C6 H6A 120.3 . . ?
C6 C7 C2 121.3(5) . . ?
C6 C7 H7A 119.4 . . ?
C2 C7 H7A 119.4 . . ?
O5 C8 C9 106.4(5) . . ?
O5 C8 H8A 110.4 . . ?
C9 C8 H8A 110.4 . . ?
O5 C8 H8B 110.4 . . ?
C9 C8 H8B 110.4 . . ?
H8A C8 H8B 108.6 . . ?
C10 C9 C14 117.6(6) . . ?
C10 C9 C8 122.1(6) . . ?
C14 C9 C8 120.2(6) . . ?
C11 C10 C9 122.2(6) . . ?
C11 C10 H10A 118.9 . . ?
C9 C10 H10A 118.9 . . ?
C10 C11 C12 121.3(6) . . ?
C10 C11 H11A 119.4 . . ?
C12 C11 H11A 119.4 . . ?
C11 C12 C13 119.5(6) . . ?
C11 C12 H12A 120.2 . . ?
C13 C12 H12A 120.2 . . ?
C12 C13 C14 120.8(6) . . ?
C12 C13 H13A 119.6 . . ?
C14 C13 H13A 119.6 . . ?
C9 C14 C13 118.6(6) . . ?
C9 C14 C15 124.3(6) . . ?
C13 C14 C15 117.2(6) . . ?
O6 C15 C14 107.2(5) . . ?
O6 C15 H15A 110.3 . . ?
C14 C15 H15A 110.3 . . ?
O6 C15 H15B 110.3 . . ?
C14 C15 H15B 110.3 . . ?
H15A C15 H15B 108.5 . . ?
O6 C16 C21 113.7(6) . . ?
O6 C16 C17 126.4(6) . . ?
C21 C16 C17 119.8(6) . . ?
C16 C17 C18 119.6(6) . . ?
C16 C17 H17A 120.2 . . ?
C18 C17 H17A 120.2 . . ?
C19 C18 C17 119.8(6) . . ?
C19 C18 H18A 120.1 . . ?
C17 C18 H18A 120.1 . . ?
C18 C19 C20 119.2(6) . . ?
C18 C19 C22 120.6(6) . . ?
C20 C19 C22 120.2(6) . . ?
C21 C20 C19 121.1(6) . . ?
C21 C20 H20A 119.4 . . ?
C19 C20 H20A 119.4 . . ?
C20 C21 C16 120.4(7) . . ?
C20 C21 H21A 119.8 . . ?
C16 C21 H21A 119.8 . . ?
O4 C22 O3 121.7(5) . . ?
O4 C22 C19 118.8(5) . . ?
O3 C22 C19 119.6(6) . . ?
N3 C23 C24 122.3(7) . . ?
N3 C23 H23A 118.9 . . ?
C24 C23 H23A 118.9 . . ?
C25 C24 C23 120.1(6) . . ?
C25 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
C24 C25 C26 119.0(6) . . ?
C24 C25 H25B 120.5 . . ?
C26 C25 H25B 120.5 . . ?
C25 C26 C34 117.9(6) . . ?
C25 C26 C27 123.3(6) . . ?
C34 C26 C27 118.7(6) . . ?
C28 C27 C26 121.2(6) . . ?
C28 C27 H27A 119.4 . . ?
C26 C27 H27A 119.4 . . ?
C27 C28 C29 121.9(7) . . ?
C27 C28 H28A 119.1 . . ?
C29 C28 H28A 119.1 . . ?
C30 C29 C32 117.3(6) . . ?
C30 C29 C28 124.7(6) . . ?
C32 C29 C28 118.0(6) . . ?
C31 C30 C29 119.8(6) . . ?
C31 C30 H30A 120.1 . . ?
C29 C30 H30A 120.1 . . ?
C30 C31 C33 119.6(6) . . ?
C30 C31 H31A 120.2 . . ?
C33 C31 H31A 120.2 . . ?
N4 C32 C29 122.4(5) . . ?
N4 C32 C34 118.1(5) . . ?
C29 C32 C34 119.5(5) . . ?
N4 C33 C31 122.1(6) . . ?
N4 C33 H33A 119.0 . . ?
C31 C33 H33A 119.0 . . ?
N3 C34 C26 122.3(5) . . ?
N3 C34 C32 117.1(5) . . ?
C26 C34 C32 120.7(5) . . ?
O7 C35 O8 120.2(5) . . ?
O7 C35 C36 120.8(5) . . ?
O8 C35 C36 118.9(5) . . ?
O7 C35 Zn2 63.1(3) . . ?
O8 C35 Zn2 57.3(3) . . ?
C36 C35 Zn2 171.7(4) . . ?
C37 C36 C41 118.7(5) . . ?
C37 C36 C35 119.8(5) . . ?
C41 C36 C35 121.4(5) . . ?
C38 C37 C36 120.9(5) . . ?
C38 C37 H37A 119.6 . . ?
C36 C37 H37A 119.6 . . ?
C37 C38 C39 119.9(5) . . ?
C37 C38 H38A 120.0 . . ?
C39 C38 H38A 120.0 . . ?
O11 C39 C40 124.9(5) . . ?
O11 C39 C38 115.5(5) . . ?
C40 C39 C38 119.6(5) . . ?
C41 C40 C39 119.4(5) . . ?
C41 C40 H40A 120.3 . . ?
C39 C40 H40A 120.3 . . ?
C40 C41 C36 121.4(5) . . ?
C40 C41 H41A 119.3 . . ?
C36 C41 H41A 119.3 . . ?
O11 C42 C43 108.4(4) . . ?
O11 C42 H42A 110.0 . . ?
C43 C42 H42A 110.0 . . ?
O11 C42 H42B 110.0 . . ?
C43 C42 H42B 110.0 . . ?
H42A C42 H42B 108.4 . . ?
C44 C43 C48 118.8(5) . . ?
C44 C43 C42 118.7(5) . . ?
C48 C43 C42 122.4(5) . . ?
C45 C44 C43 121.7(6) . . ?
C45 C44 H44A 119.2 . . ?
C43 C44 H44A 119.2 . . ?
C46 C45 C44 119.3(5) . . ?
C46 C45 H45A 120.3 . . ?
C44 C45 H45A 120.3 . . ?
C45 C46 C47 119.6(6) . . ?
C45 C46 H46A 120.2 . . ?
C47 C46 H46A 120.2 . . ?
C48 C47 C46 121.3(6) . . ?
C48 C47 H47A 119.4 . . ?
C46 C47 H47A 119.4 . . ?
C47 C48 C43 119.2(5) . . ?
C47 C48 C49 118.4(5) . . ?
C43 C48 C49 122.4(5) . . ?
O12 C49 C48 106.9(4) . . ?
O12 C49 H49A 110.3 . . ?
C48 C49 H49A 110.3 . . ?
O12 C49 H49B 110.3 . . ?
C48 C49 H49B 110.3 . . ?
H49A C49 H49B 108.6 . . ?
O12 C50 C51 115.7(5) . . ?
O12 C50 C55 124.3(5) . . ?
C51 C50 C55 120.0(5) . . ?
C52 C51 C50 120.4(5) . . ?
C52 C51 H51A 119.8 . . ?
C50 C51 H51A 119.8 . . ?
C51 C52 C53 120.9(5) . . ?
C51 C52 H52A 119.5 . . ?
C53 C52 H52A 119.5 . . ?
C54 C53 C52 118.5(5) . . ?
C54 C53 C56 121.6(5) . . ?
C52 C53 C56 119.8(5) . . ?
C53 C54 C55 121.5(5) . . ?
C53 C54 H54A 119.2 . . ?
C55 C54 H54A 119.2 . . ?
C50 C55 C54 118.5(5) . . ?
C50 C55 H55A 120.7 . . ?
C54 C55 H55A 120.7 . . ?
O9 C56 O10 122.6(5) . . ?
O9 C56 C53 120.0(5) . . ?
O10 C56 C53 117.3(5) . . ?
N1 C57 C58 121.8(7) . . ?
N1 C57 H57A 119.1 . . ?
C58 C57 H57A 119.1 . . ?
C59 C58 C57 119.6(7) . . ?
C59 C58 H58A 120.2 . . ?
C57 C58 H58A 120.2 . . ?
C58 C59 C60 119.3(6) . . ?
C58 C59 H59A 120.4 . . ?
C60 C59 H59A 120.4 . . ?
C61 C60 C59 123.2(7) . . ?
C61 C60 C68 119.6(7) . . ?
C59 C60 C68 117.2(7) . . ?
C62 C61 C60 120.5(7) . . ?
C62 C61 H61A 119.7 . . ?
C60 C61 H61A 119.7 . . ?
C61 C62 C63 122.4(7) . . ?
C61 C62 H62A 118.8 . . ?
C63 C62 H62A 118.8 . . ?
C64 C63 C67 116.4(6) . . ?
C64 C63 C62 125.3(7) . . ?
C67 C63 C62 118.2(7) . . ?
C65 C64 C63 119.8(6) . . ?
C65 C64 H64A 120.1 . . ?
C63 C64 H64A 120.1 . . ?
C64 C65 C66 120.3(6) . . ?
C64 C65 H65A 119.9 . . ?
C66 C65 H65A 119.9 . . ?
N2 C66 C65 121.0(6) . . ?
N2 C66 H66A 119.5 . . ?
C65 C66 H66A 119.5 . . ?
N2 C67 C63 123.5(6) . . ?
N2 C67 C68 117.4(5) . . ?
C63 C67 C68 119.1(6) . . ?
N1 C68 C60 122.9(6) . . ?
N1 C68 C67 117.1(5) . . ?
C60 C68 C67 120.0(6) . . ?
O13 C69 O14 121.9(5) . . ?
O13 C69 C70 121.0(6) . . ?
O14 C69 C70 117.0(6) . . ?
O13 C69 Zn4 74.0(3) . . ?
O14 C69 Zn4 48.0(3) . . ?
C70 C69 Zn4 164.7(4) . . ?
C75 C70 C71 118.9(6) . . ?
C75 C70 C69 121.8(5) . . ?
C71 C70 C69 119.3(6) . . ?
C70 C71 C72 120.3(6) . . ?
C70 C71 H71A 119.8 . . ?
C72 C71 H71A 119.8 . . ?
C73 C72 C71 119.6(7) . . ?
C73 C72 H72A 120.2 . . ?
C71 C72 H72A 120.2 . . ?
O18 C73 C74 126.3(5) . . ?
O18 C73 C72 113.7(5) . . ?
C74 C73 C72 119.9(6) . . ?
C73 C74 C75 119.9(5) . . ?
C73 C74 H74A 120.1 . . ?
C75 C74 H74A 120.1 . . ?
C70 C75 C74 120.8(5) . . ?
C70 C75 H75A 119.6 . . ?
C74 C75 H75A 119.6 . . ?
O18 C76 C77 107.0(5) . . ?
O18 C76 H76A 110.3 . . ?
C77 C76 H76A 110.3 . . ?
O18 C76 H76B 110.3 . . ?
C77 C76 H76B 110.3 . . ?
H76A C76 H76B 108.6 . . ?
C78 C77 C82 118.1(6) . . ?
C78 C77 C76 119.3(6) . . ?
C82 C77 C76 122.5(5) . . ?
C77 C78 C79 120.7(7) . . ?
C77 C78 H78A 119.6 . . ?
C79 C78 H78A 119.6 . . ?
C80 C79 C78 119.0(7) . . ?
C80 C79 H79A 120.5 . . ?
C78 C79 H79A 120.5 . . ?
C81 C80 C79 120.4(6) . . ?
C81 C80 H80A 119.8 . . ?
C79 C80 H80A 119.8 . . ?
C80 C81 C82 122.1(7) . . ?
C80 C81 H81A 118.9 . . ?
C82 C81 H81A 118.9 . . ?
C81 C82 C77 119.6(6) . . ?
C81 C82 C83 118.2(6) . . ?
C77 C82 C83 122.2(5) . . ?
O17 C83 C82 108.2(5) . . ?
O17 C83 H83A 110.1 . . ?
C82 C83 H83A 110.1 . . ?
O17 C83 H83B 110.1 . . ?
C82 C83 H83B 110.1 . . ?
H83A C83 H83B 108.4 . . ?
C89 C84 O17 125.0(5) . . ?
C89 C84 C85 120.2(6) . . ?
O17 C84 C85 114.8(5) . . ?
C86 C85 C84 118.8(6) . . ?
C86 C85 H85A 120.6 . . ?
C84 C85 H85A 120.6 . . ?
C85 C86 C87 121.3(6) . . ?
C85 C86 H86A 119.3 . . ?
C87 C86 H86A 119.3 . . ?
C88 C87 C86 118.5(5) . . ?
C88 C87 C90 121.2(5) . . ?
C86 C87 C90 120.2(5) . . ?
C87 C88 C89 120.7(5) . . ?
C87 C88 H88A 119.7 . . ?
C89 C88 H88A 119.7 . . ?
C84 C89 C88 120.2(5) . . ?
C84 C89 H89A 119.9 . . ?
C88 C89 H89A 119.9 . . ?
O15 C90 O16 120.0(5) . . ?
O15 C90 C87 121.0(5) . . ?
O16 C90 C87 119.0(5) . . ?
O15 C90 Zn3 63.4(3) . . ?
O16 C90 Zn3 56.6(3) . . ?
C87 C90 Zn3 175.2(4) . . ?
N5 C91 C92 120.6(10) . . ?
N5 C91 H91A 119.7 . . ?
C92 C91 H91A 119.7 . . ?
C93 C92 C91 121.4(9) . . ?
C93 C92 H92A 119.3 . . ?
C91 C92 H92A 119.3 . . ?
C92 C93 C94 119.2(8) . . ?
C92 C93 H93A 120.4 . . ?
C94 C93 H93A 120.4 . . ?
C102 C94 C95 120.8(8) . . ?
C102 C94 C93 116.2(9) . . ?
C95 C94 C93 123.0(8) . . ?
C96 C95 C94 120.2(8) . . ?
C96 C95 H95A 119.9 . . ?
C94 C95 H95A 119.9 . . ?
C95 C96 C97 120.7(9) . . ?
C95 C96 H96A 119.6 . . ?
C97 C96 H96A 119.6 . . ?
C101 C97 C98 115.7(7) . . ?
C101 C97 C96 120.4(8) . . ?
C98 C97 C96 123.9(9) . . ?
C99 C98 C97 120.5(8) . . ?
C99 C98 H98A 119.8 . . ?
C97 C98 H98A 119.8 . . ?
C98 C99 C100 120.2(7) . . ?
C98 C99 H99A 119.9 . . ?
C100 C99 H99A 119.9 . . ?
N6 C100 C99 121.6(7) . . ?
N6 C100 H10B 119.2 . . ?
C99 C100 H10B 119.2 . . ?
N6 C101 C97 124.5(7) . . ?
N6 C101 C102 117.0(6) . . ?
C97 C101 C102 118.5(7) . . ?
N5 C102 C94 124.4(7) . . ?
N5 C102 C101 116.2(6) . . ?
C94 C102 C101 119.4(8) . . ?
O19 C103 O20 122.0(5) . . ?
O19 C103 C104 120.8(5) . . ?
O20 C103 C104 117.2(5) . . ?
C109 C104 C105 118.8(6) . . ?
C109 C104 C103 122.3(6) . . ?
C105 C104 C103 118.8(6) . . ?
C106 C105 C104 123.1(7) . . ?
C106 C105 H10C 118.5 . . ?
C104 C105 H10C 118.5 . . ?
C107 C106 C105 117.4(8) . . ?
C107 C106 H10D 121.3 . . ?
C105 C106 H10D 121.3 . . ?
C106 C107 C108 123.0(7) . . ?
C106 C107 O23 111.8(7) . . ?
C108 C107 O23 125.2(7) . . ?
C107 C108 C109 118.1(6) . . ?
C107 C108 H10E 120.9 . . ?
C109 C108 H10E 120.9 . . ?
C104 C109 C108 119.4(7) . . ?
C104 C109 H10F 120.3 . . ?
C108 C109 H10F 120.3 . . ?
O23 C110 C111 105.9(6) . . ?
O23 C110 H11B 110.6 . . ?
C111 C110 H11B 110.6 . . ?
O23 C110 H11C 110.6 . . ?
C111 C110 H11C 110.6 . . ?
H11B C110 H11C 108.7 . . ?
C112 C111 C116 119.8(6) . . ?
C112 C111 C110 114.1(7) . . ?
C116 C111 C110 126.1(7) . . ?
C113 C112 C111 121.6(8) . . ?
C113 C112 H11D 119.2 . . ?
C111 C112 H11D 119.2 . . ?
C112 C113 C114 120.4(8) . . ?
C112 C113 H11E 119.8 . . ?
C114 C113 H11E 119.8 . . ?
C113 C114 C115 120.3(7) . . ?
C113 C114 H11F 119.9 . . ?
C115 C114 H11F 119.9 . . ?
C116 C115 C114 120.5(7) . . ?
C116 C115 H11G 119.8 . . ?
C114 C115 H11G 119.8 . . ?
C115 C116 C111 117.5(6) . . ?
C115 C116 C117 122.1(7) . . ?
C111 C116 C117 120.3(7) . . ?
O24 C117 C116 109.2(5) . . ?
O24 C117 H11H 109.8 . . ?
C116 C117 H11H 109.8 . . ?
O24 C117 H11I 109.8 . . ?
C116 C117 H11I 109.8 . . ?
H11H C117 H11I 108.3 . . ?
O24 C118 C119 125.0(5) . . ?
O24 C118 C122 115.0(5) . . ?
C119 C118 C122 120.0(5) . . ?
C118 C119 C120 120.0(5) . . ?
C118 C119 H11J 120.0 . . ?
C120 C119 H11J 120.0 . . ?
C121 C120 C119 120.6(5) . . ?
C121 C120 H12B 119.7 . . ?
C119 C120 H12B 119.7 . . ?
C120 C121 C123 119.9(5) . . ?
C120 C121 C124 122.0(6) . . ?
C123 C121 C124 118.1(5) . . ?
C118 C122 C123 119.6(6) . . ?
C118 C122 H12C 120.2 . . ?
C123 C122 H12C 120.2 . . ?
C121 C123 C122 119.8(5) . . ?
C121 C123 H12D 120.1 . . ?
C122 C123 H12D 120.1 . . ?
O22 C124 O21 120.0(5) . . ?
O22 C124 C121 121.3(6) . . ?
O21 C124 C121 118.7(6) . . ?
O22 C124 Zn4 60.5(3) . . ?
O21 C124 Zn4 59.5(3) . . ?
C121 C124 Zn4 177.0(4) . . ?
N7 C125 C126 122.4(8) . . ?
N7 C125 H12E 118.8 . . ?
C126 C125 H12E 118.8 . . ?
C127 C126 C125 119.9(8) . . ?
C127 C126 H12F 120.1 . . ?
C125 C126 H12F 120.1 . . ?
C126 C127 C128 119.7(8) . . ?
C126 C127 H12G 120.1 . . ?
C128 C127 H12G 120.1 . . ?
C136 C128 C129 119.1(7) . . ?
C136 C128 C127 116.4(8) . . ?
C129 C128 C127 124.5(7) . . ?
C130 C129 C128 121.0(7) . . ?
C130 C129 H12H 119.5 . . ?
C128 C129 H12H 119.5 . . ?
C129 C130 C131 121.8(7) . . ?
C129 C130 H13B 119.1 . . ?
C131 C130 H13B 119.1 . . ?
C135 C131 C132 116.6(6) . . ?
C135 C131 C130 118.6(7) . . ?
C132 C131 C130 124.8(6) . . ?
C133 C132 C131 120.1(6) . . ?
C133 C132 H13C 120.0 . . ?
C131 C132 H13C 120.0 . . ?
C132 C133 C134 119.2(6) . . ?
C132 C133 H13D 120.4 . . ?
C134 C133 H13D 120.4 . . ?
N8 C134 C133 122.2(6) . . ?
N8 C134 H13E 118.9 . . ?
C133 C134 H13E 118.9 . . ?
N8 C135 C131 123.4(6) . . ?
N8 C135 C136 116.9(5) . . ?
C131 C135 C136 119.6(6) . . ?
N7 C136 C128 121.8(6) . . ?
N7 C136 C135 118.4(5) . . ?
C128 C136 C135 119.9(6) . . ?
C139 C138 C143 120.0 . . ?
C139 C138 C137 121.1(2) . . ?
C143 C138 C137 118.8(2) . . ?
C140 C139 C138 120.0 . . ?
C140 C139 H13H 120.0 . . ?
C138 C139 H13H 120.0 . . ?
C139 C140 C141 120.0 . . ?
C139 C140 H14A 120.0 . . ?
C141 C140 H14A 120.0 . . ?
C142 C141 C140 120.0 . . ?
C142 C141 H14B 120.0 . . ?
C140 C141 H14B 120.0 . . ?
C141 C142 C143 120.0 . . ?
C141 C142 H14C 120.0 . . ?
C143 C142 H14C 120.0 . . ?
C142 C143 C138 120.0 . . ?
C142 C143 C144 120.9(2) . . ?
C138 C143 C144 119.1(3) . . ?
O26 C144 C143 111.3(4) . . ?
O26 C144 H14E 109.4 . . ?
C143 C144 H14E 109.4 . . ?
O26 C144 H14F 109.4 . . ?
C143 C144 H14F 109.4 . . ?
H14E C144 H14F 108.0 . . ?
C146 C145 C150 120.0 . . ?
C146 C145 O26 121.3(3) . . ?
C150 C145 O26 118.7(3) . . ?
C147 C146 C145 120.0 . . ?
C147 C146 H14D 120.0 . . ?
C145 C146 H14D 120.0 . . ?
C146 C147 C148 120.0 . . ?
C146 C147 H14G 120.0 . . ?
C148 C147 H14G 120.0 . . ?
C149 C148 C147 120.0 . . ?
C149 C148 C151 118.5(3) . . ?
C147 C148 C151 121.0(3) . . ?
C150 C149 C148 120.0 . . ?
C150 C149 H14H 120.0 . . ?
C148 C149 H14H 120.0 . . ?
C149 C150 C145 120.0 . . ?
C149 C150 H15C 120.0 . . ?
C145 C150 H15C 120.0 . . ?
O29 C152 C153 111.7(4) . . ?
O29 C152 H15D 109.3 . . ?
C153 C152 H15D 109.3 . . ?
O29 C152 H15E 109.3 . . ?
C153 C152 H15E 109.3 . . ?
H15D C152 H15E 107.9 . . ?
C154 C153 C158 120.0 . . ?
C154 C153 C152 120.8(2) . . ?
C158 C153 C152 119.2(2) . . ?
C155 C154 C153 120.0 . . ?
C155 C154 H15F 120.0 . . ?
C153 C154 H15F 120.0 . . ?
C156 C155 C154 120.0 . . ?
C156 C155 H15G 120.0 . . ?
C154 C155 H15G 120.0 . . ?
C157 C156 C155 120.0 . . ?
C157 C156 H15H 120.0 . . ?
C155 C156 H15H 120.0 . . ?
C156 C157 C158 120.0 . . ?
C156 C157 H15I 120.0 . . ?
C158 C157 H15I 120.0 . . ?
C157 C158 C153 120.0 . . ?
C157 C158 C159 120.1(2) . . ?
C153 C158 C159 119.9(2) . . ?
O30 C159 C158 110.6(3) . . ?
O30 C159 H15J 109.5 . . ?
C158 C159 H15J 109.5 . . ?
O30 C159 H15K 109.5 . . ?
C158 C159 H15K 109.5 . . ?
H15J C159 H15K 108.1 . . ?
C161 C160 C165 120.0 . . ?
C161 C160 O30 117.3(2) . . ?
C165 C160 O30 122.6(2) . . ?
C160 C161 C162 120.0 . . ?
C160 C161 H16A 120.0 . . ?
C162 C161 H16A 120.0 . . ?
C161 C162 C163 120.0 . . ?
C161 C162 H16B 120.0 . . ?
C163 C162 H16B 120.0 . . ?
C162 C163 C164 120.0 . . ?
C162 C163 C166 118.0(3) . . ?
C164 C163 C166 122.0(3) . . ?
C165 C164 C163 120.0 . . ?
C165 C164 H16C 120.0 . . ?
C163 C164 H16C 120.0 . . ?
C164 C165 C160 120.0 . . ?
C164 C165 H16D 120.0 . . ?
C160 C165 H16D 120.0 . . ?
O31 C166 O32 127.0(7) . . ?
O31 C166 C163 116.9(6) . . ?
O32 C166 C163 116.1(6) . . ?
O27 C151 O28 126.8(10) . . ?
O27 C151 C148 116.4(9) . . ?
O28 C151 C148 116.1(6) . . ?
C137 O25 H25A 109.5 . . ?
O25 C137 C138 108.8(4) . . ?
O25 C137 H13F 109.9 . . ?
C138 C137 H13F 109.9 . . ?
O25 C137 H13G 109.9 . . ?
C138 C137 H13G 109.9 . . ?
H13F C137 H13G 108.3 . . ?
H1WA O1W H1WB 101.0 . . ?
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 O10 1.960(4) . ?
Zn1 O2 2.063(4) . ?
Zn1 N1 2.102(5) . ?
Zn1 N2 2.123(5) . ?
Zn1 O1 2.262(4) . ?
Zn1 C1 2.484(5) . ?
Zn2 O4 1.964(4) . ?
Zn2 O8 2.086(4) . ?
Zn2 N3 2.095(5) . ?
Zn2 N4 2.127(5) . ?
Zn2 O7 2.213(5) . ?
Zn2 C35 2.478(6) . ?
Zn3 O20 1.968(4) . ?
Zn3 O16 2.060(4) . ?
Zn3 N5 2.093(5) . ?
Zn3 N6 2.113(6) . ?
Zn3 O15 2.210(4) . ?
Zn3 C90 2.465(6) . ?
Zn4 O14 1.972(4) . ?
Zn4 N7 2.100(5) . ?
Zn4 N8 2.127(5) . ?
Zn4 O21 2.141(4) . ?
Zn4 O22 2.163(5) . ?
Zn4 C124 2.484(6) . ?
Zn4 C69 2.580(6) . ?
O1 C1 1.267(7) . ?
O2 C1 1.260(7) . ?
O3 C22 1.263(8) . ?
O4 C22 1.262(8) . ?
O5 C5 1.374(7) . ?
O5 C8 1.476(8) . ?
O6 C16 1.371(7) . ?
O6 C15 1.405(8) . ?
O7 C35 1.256(7) . ?
O8 C35 1.263(7) . ?
O9 C56 1.247(7) . ?
O10 C56 1.282(7) . ?
O11 C39 1.364(6) . ?
O11 C42 1.431(6) . ?
O12 C50 1.363(6) . ?
O12 C49 1.451(6) . ?
O13 C69 1.243(8) . ?
O14 C69 1.266(7) . ?
O15 C90 1.266(7) . ?
O16 C90 1.280(7) . ?
O17 C84 1.372(7) . ?
O17 C83 1.440(7) . ?
O18 C73 1.364(7) . ?
O18 C76 1.413(7) . ?
O19 C103 1.247(7) . ?
O20 C103 1.286(7) . ?
O21 C124 1.267(7) . ?
O22 C124 1.263(7) . ?
O23 C110 1.355(8) . ?
O23 C107 1.426(9) . ?
O24 C118 1.355(7) . ?
O24 C117 1.435(7) . ?
O26 C145 1.430(3) . ?
O26 C144 1.455(5) . ?
O27 C151 1.256(8) . ?
O28 C151 1.276(7) . ?
O28 H28 0.8200 . ?
O29 C152 1.423(5) . ?
O29 H29 0.8200 . ?
O30 C160 1.421(3) . ?
O30 C159 1.451(4) . ?
O31 C166 1.237(8) . ?
O32 C166 1.237(8) . ?
O32 H32 0.8200 . ?
N1 C57 1.332(8) . ?
N1 C68 1.344(8) . ?
N2 C66 1.332(7) . ?
N2 C67 1.341(7) . ?
N3 C23 1.316(7) . ?
N3 C34 1.373(8) . ?
N4 C33 1.328(7) . ?
N4 C32 1.349(7) . ?
N5 C91 1.339(8) . ?
N5 C102 1.362(10) . ?
N6 C100 1.333(7) . ?
N6 C101 1.368(8) . ?
N7 C125 1.326(8) . ?
N7 C136 1.354(8) . ?
N8 C134 1.322(7) . ?
N8 C135 1.362(7) . ?
C1 C2 1.495(7) . ?
C2 C3 1.362(7) . ?
C2 C7 1.395(8) . ?
C3 C4 1.381(8) . ?
C3 H3A 0.9300 . ?
C4 C5 1.386(8) . ?
C4 H4A 0.9300 . ?
C5 C6 1.394(8) . ?
C6 C7 1.365(8) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C9 1.504(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.389(8) . ?
C9 C14 1.404(9) . ?
C10 C11 1.343(10) . ?
C10 H10A 0.9300 . ?
C11 C12 1.345(10) . ?
C11 H11A 0.9300 . ?
C12 C13 1.375(9) . ?
C12 H12A 0.9300 . ?
C13 C14 1.404(10) . ?
C13 H13A 0.9300 . ?
C14 C15 1.515(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C21 1.385(10) . ?
C16 C17 1.396(10) . ?
C17 C18 1.419(8) . ?
C17 H17A 0.9300 . ?
C18 C19 1.388(8) . ?
C18 H18A 0.9300 . ?
C19 C20 1.397(10) . ?
C19 C22 1.501(8) . ?
C20 C21 1.377(10) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C23 C24 1.401(9) . ?
C23 H23A 0.9300 . ?
C24 C25 1.376(10) . ?
C24 H24A 0.9300 . ?
C25 C26 1.390(9) . ?
C25 H25B 0.9300 . ?
C26 C34 1.410(8) . ?
C26 C27 1.412(10) . ?
C27 C28 1.358(10) . ?
C27 H27A 0.9300 . ?
C28 C29 1.439(9) . ?
C28 H28A 0.9300 . ?
C29 C30 1.401(9) . ?
C29 C32 1.413(8) . ?
C30 C31 1.361(9) . ?
C30 H30A 0.9300 . ?
C31 C33 1.403(9) . ?
C31 H31A 0.9300 . ?
C32 C34 1.435(7) . ?
C33 H33A 0.9300 . ?
C35 C36 1.487(7) . ?
C36 C37 1.386(8) . ?
C36 C41 1.393(7) . ?
C37 C38 1.378(8) . ?
C37 H37A 0.9300 . ?
C38 C39 1.398(7) . ?
C38 H38A 0.9300 . ?
C39 C40 1.395(7) . ?
C40 C41 1.374(7) . ?
C40 H40A 0.9300 . ?
C41 H41A 0.9300 . ?
C42 C43 1.495(8) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.383(7) . ?
C43 C48 1.398(8) . ?
C44 C45 1.378(9) . ?
C44 H44A 0.9300 . ?
C45 C46 1.376(10) . ?
C45 H45A 0.9300 . ?
C46 C47 1.386(9) . ?
C46 H46A 0.9300 . ?
C47 C48 1.377(8) . ?
C47 H47A 0.9300 . ?
C48 C49 1.504(7) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.382(7) . ?
C50 C55 1.392(7) . ?
C51 C52 1.375(8) . ?
C51 H51A 0.9300 . ?
C52 C53 1.392(8) . ?
C52 H52A 0.9300 . ?
C53 C54 1.373(7) . ?
C53 C56 1.503(7) . ?
C54 C55 1.406(7) . ?
C54 H54A 0.9300 . ?
C55 H55A 0.9300 . ?
C57 C58 1.404(10) . ?
C57 H57A 0.9300 . ?
C58 C59 1.376(11) . ?
C58 H58A 0.9300 . ?
C59 C60 1.411(10) . ?
C59 H59A 0.9300 . ?
C60 C61 1.409(10) . ?
C60 C68 1.410(8) . ?
C61 C62 1.349(11) . ?
C61 H61A 0.9300 . ?
C62 C63 1.439(10) . ?
C62 H62A 0.9300 . ?
C63 C64 1.403(10) . ?
C63 C67 1.409(9) . ?
C64 C65 1.355(10) . ?
C64 H64A 0.9300 . ?
C65 C66 1.407(9) . ?
C65 H65A 0.9300 . ?
C66 H66A 0.9300 . ?
C67 C68 1.446(8) . ?
C69 C70 1.510(8) . ?
C70 C75 1.376(8) . ?
C70 C71 1.388(9) . ?
C71 C72 1.392(9) . ?
C71 H71A 0.9300 . ?
C72 C73 1.383(9) . ?
C72 H72A 0.9300 . ?
C73 C74 1.372(8) . ?
C74 C75 1.391(7) . ?
C74 H74A 0.9300 . ?
C75 H75A 0.9300 . ?
C76 C77 1.500(7) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 C78 1.395(8) . ?
C77 C82 1.397(8) . ?
C78 C79 1.409(10) . ?
C78 H78A 0.9300 . ?
C79 C80 1.377(12) . ?
C79 H79A 0.9300 . ?
C80 C81 1.343(11) . ?
C80 H80A 0.9300 . ?
C81 C82 1.384(8) . ?
C81 H81A 0.9300 . ?
C82 C83 1.508(9) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C84 C89 1.361(8) . ?
C84 C85 1.394(8) . ?
C85 C86 1.382(9) . ?
C85 H85A 0.9300 . ?
C86 C87 1.391(8) . ?
C86 H86A 0.9300 . ?
C87 C88 1.371(7) . ?
C87 C90 1.468(8) . ?
C88 C89 1.394(8) . ?
C88 H88A 0.9300 . ?
C89 H89A 0.9300 . ?
C91 C92 1.412(12) . ?
C91 H91A 0.9300 . ?
C92 C93 1.349(14) . ?
C92 H92A 0.9300 . ?
C93 C94 1.426(12) . ?
C93 H93A 0.9300 . ?
C94 C102 1.393(10) . ?
C94 C95 1.420(13) . ?
C95 C96 1.360(14) . ?
C95 H95A 0.9300 . ?
C96 C97 1.435(11) . ?
C96 H96A 0.9300 . ?
C97 C101 1.396(11) . ?
C97 C98 1.412(11) . ?
C98 C99 1.347(11) . ?
C98 H98A 0.9300 . ?
C99 C100 1.410(10) . ?
C99 H99A 0.9300 . ?
C100 H10B 0.9300 . ?
C101 C102 1.458(9) . ?
C103 C104 1.501(8) . ?
C104 C109 1.368(8) . ?
C104 C105 1.388(9) . ?
C105 C106 1.381(10) . ?
C105 H10C 0.9300 . ?
C106 C107 1.341(11) . ?
C106 H10D 0.9300 . ?
C107 C108 1.395(12) . ?
C108 C109 1.427(10) . ?
C108 H10E 0.9300 . ?
C109 H10F 0.9300 . ?
C110 C111 1.531(9) . ?
C110 H11B 0.9700 . ?
C110 H11C 0.9700 . ?
C111 C112 1.373(10) . ?
C111 C116 1.404(9) . ?
C112 C113 1.325(12) . ?
C112 H11D 0.9300 . ?
C113 C114 1.340(13) . ?
C113 H11E 0.9300 . ?
C114 C115 1.397(11) . ?
C114 H11F 0.9300 . ?
C115 C116 1.365(9) . ?
C115 H11G 0.9300 . ?
C116 C117 1.498(9) . ?
C117 H11H 0.9700 . ?
C117 H11I 0.9700 . ?
C118 C119 1.380(8) . ?
C118 C122 1.386(7) . ?
C119 C120 1.392(8) . ?
C119 H11J 0.9300 . ?
C120 C121 1.368(8) . ?
C120 H12B 0.9300 . ?
C121 C123 1.389(9) . ?
C121 C124 1.489(8) . ?
C122 C123 1.403(9) . ?
C122 H12C 0.9300 . ?
C123 H12D 0.9300 . ?
C125 C126 1.374(11) . ?
C125 H12E 0.9300 . ?
C126 C127 1.360(13) . ?
C126 H12F 0.9300 . ?
C127 C128 1.436(11) . ?
C127 H12G 0.9300 . ?
C128 C136 1.408(9) . ?
C128 C129 1.422(11) . ?
C129 C130 1.339(11) . ?
C129 H12H 0.9300 . ?
C130 C131 1.447(9) . ?
C130 H13B 0.9300 . ?
C131 C135 1.390(8) . ?
C131 C132 1.411(10) . ?
C132 C133 1.365(10) . ?
C132 H13C 0.9300 . ?
C133 C134 1.405(8) . ?
C133 H13D 0.9300 . ?
C134 H13E 0.9300 . ?
C135 C136 1.446(8) . ?
C138 C139 1.3900 . ?
C138 C143 1.3900 . ?
C138 C137 1.536(3) . ?
C139 C140 1.3900 . ?
C139 H13H 0.9300 . ?
C140 C141 1.3900 . ?
C140 H14A 0.9300 . ?
C141 C142 1.3900 . ?
C141 H14B 0.9300 . ?
C142 C143 1.3900 . ?
C142 H14C 0.9300 . ?
C143 C144 1.475(3) . ?
C144 H14E 0.9700 . ?
C144 H14F 0.9700 . ?
C145 C146 1.3900 . ?
C145 C150 1.3900 . ?
C146 C147 1.3900 . ?
C146 H14D 0.9300 . ?
C147 C148 1.3900 . ?
C147 H14G 0.9300 . ?
C148 C149 1.3900 . ?
C148 C151 1.481(3) . ?
C149 C150 1.3900 . ?
C149 H14H 0.9300 . ?
C150 H15C 0.9300 . ?
C152 C153 1.526(3) . ?
C152 H15D 0.9700 . ?
C152 H15E 0.9700 . ?
C153 C154 1.3900 . ?
C153 C158 1.3900 . ?
C154 C155 1.3900 . ?
C154 H15F 0.9300 . ?
C155 C156 1.3900 . ?
C155 H15G 0.9300 . ?
C156 C157 1.3900 . ?
C156 H15H 0.9300 . ?
C157 C158 1.3900 . ?
C157 H15I 0.9300 . ?
C158 C159 1.483(3) . ?
C159 H15J 0.9700 . ?
C159 H15K 0.9700 . ?
C160 C161 1.3900 . ?
C160 C165 1.3900 . ?
C161 C162 1.3900 . ?
C161 H16A 0.9300 . ?
C162 C163 1.3900 . ?
C162 H16B 0.9300 . ?
C163 C164 1.3900 . ?
C163 C166 1.477(3) . ?
C164 C165 1.3900 . ?
C164 H16C 0.9300 . ?
C165 H16D 0.9300 . ?
O25 C137 1.460(5) . ?
O25 H25A 0.8200 . ?
C137 H13F 0.9700 . ?
C137 H13G 0.9700 . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8498 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WB O28 0.85 2.46 2.702(14) 97.3 2_556
