#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:40:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179198 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/36/4313694.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_4313694
loop_
_publ_author_name
'David T. Puerta'
'Seth M. Cohen'
_publ_section_title
;
 Examination of Novel Zinc-Binding Groups for Use in Matrix
 Metalloproteinase Inhibitors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3423
_journal_page_last               3430
_journal_paper_doi               10.1021/ic026029g
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C140 H128 B4 N28 O4 S4 Zn4'
_chemical_formula_weight         674.94
_chemical_name_common            TpZn(2-mercaptopyridine-N-oxide)
_chemical_name_systematic
;

  ?

;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.2510(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            32
_cell_length_a                   35.847(3)
_cell_length_b                   20.8129(15)
_cell_length_c                   34.388(3)
_cell_measurement_temperature    100(2)
_cell_volume                     25247(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            108046
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.178
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       thick
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1685
_refine_ls_number_reflns         28818
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.930
_refine_ls_shift/su_mean         0.160
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0532P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1112
_reflns_number_gt                17164
_reflns_number_total             28818
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic026029g_6.cif
_cod_data_source_block
'[Zn(hydrotris()borate)(2-mercaptopyridine-N-oxide)]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        25246(3)
_cod_database_code               4313694
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C44 C 0.31311(8) 0.66467(14) 0.49230(8) 0.0253(6) Uani 1 1 d . . .
H44 H 0.3016 0.7007 0.4780 0.030 Uiso 1 1 calc R . .
C42 C 0.33924(8) 0.55857(13) 0.49314(8) 0.0233(6) Uani 1 1 d . . .
H42 H 0.3454 0.5215 0.4794 0.028 Uiso 1 1 calc R . .
C43 C 0.32177(10) 0.61054(15) 0.47211(9) 0.0241(7) Uani 1 1 d . . .
H43 H 0.3158 0.6091 0.4441 0.029 Uiso 1 1 calc R . .
Zn1 Zn 0.100038(11) 0.713109(15) 0.622116(10) 0.01415(8) Uani 1 1 d . . .
S1 S 0.124105(18) 0.64866(3) 0.577168(18) 0.02042(15) Uani 1 1 d . . .
O1 O 0.04974(7) 0.70635(10) 0.58171(6) 0.0178(5) Uani 1 1 d . . .
N6 N 0.15063(8) 0.70712(11) 0.67107(7) 0.0159(5) Uani 1 1 d . . .
N1 N 0.10685(7) 0.83814(11) 0.66244(7) 0.0172(5) Uani 1 1 d . . .
N7 N 0.05148(8) 0.67717(12) 0.54768(8) 0.0157(6) Uani 1 1 d . . .
N5 N 0.14867(8) 0.75313(12) 0.69933(7) 0.0157(5) Uani 1 1 d . . .
N4 N 0.06964(8) 0.70245(12) 0.66755(7) 0.0153(6) Uani 1 1 d . . .
C4 C 0.09589(8) 0.86612(13) 0.60031(8) 0.0168(6) Uani 1 1 d . . .
C15 C 0.01999(10) 0.61926(14) 0.64886(9) 0.0162(7) Uani 1 1 d . . .
C25 C 0.19918(9) 0.62896(13) 0.65731(8) 0.0146(6) Uani 1 1 d . . .
C27 C 0.24958(10) 0.57947(14) 0.62955(9) 0.0200(7) Uani 1 1 d . . .
H27 H 0.2746 0.5809 0.6240 0.024 Uiso 1 1 calc R . .
C31 C 0.08459(7) 0.64995(12) 0.54057(8) 0.0157(6) Uani 1 1 d . . .
N2 N 0.10117(7) 0.81444(10) 0.62439(7) 0.0147(5) Uani 1 1 d . . .
N3 N 0.07825(8) 0.74816(12) 0.69685(7) 0.0154(6) Uani 1 1 d . . .
C26 C 0.23620(10) 0.62982(14) 0.64970(9) 0.0181(7) Uani 1 1 d . . .
H26 H 0.2523 0.6651 0.6584 0.022 Uiso 1 1 calc R . .
C35 C 0.01895(11) 0.67498(15) 0.52033(9) 0.0198(7) Uani 1 1 d . . .
H35 H -0.0040 0.6908 0.5270 0.024 Uiso 1 1 calc R . .
C24 C 0.18553(9) 0.68222(13) 0.67929(9) 0.0149(6) Uani 1 1 d . . .
C2 C 0.10522(9) 0.90318(13) 0.66170(9) 0.0195(6) Uani 1 1 d . . .
C29 C 0.19019(10) 0.52505(14) 0.62607(9) 0.0205(7) Uani 1 1 d . . .
H29 H 0.1745 0.4888 0.6184 0.025 Uiso 1 1 calc R . .
C13 C 0.02654(10) 0.69788(15) 0.70734(9) 0.0161(7) Uani 1 1 d . . .
H13 H 0.0052 0.6850 0.7184 0.019 Uiso 1 1 calc R . .
C32 C 0.08401(8) 0.62481(12) 0.50257(7) 0.0203(6) Uani 1 1 d . . .
H32 H 0.1065 0.6062 0.4966 0.024 Uiso 1 1 calc R . .
C12 C 0.05207(10) 0.74631(15) 0.72086(9) 0.0151(7) Uani 1 1 d . . .
C6 C 0.09672(8) 0.80956(13) 0.53549(8) 0.0196(6) Uani 1 1 d . . .
H6 H 0.1093 0.7739 0.5493 0.024 Uiso 1 1 calc R . .
C30 C 0.17643(10) 0.57559(13) 0.64583(9) 0.0170(7) Uani 1 1 d . . .
H30 H 0.1515 0.5737 0.6515 0.020 Uiso 1 1 calc R . .
C23 C 0.20655(9) 0.71276(13) 0.71280(8) 0.0182(7) Uani 1 1 d . . .
H23 H 0.2321 0.7044 0.7247 0.022 Uiso 1 1 calc R . .
C20 C 0.03990(10) 0.58009(14) 0.62696(9) 0.0217(7) Uani 1 1 d . . .
H20 H 0.0664 0.5863 0.6283 0.026 Uiso 1 1 calc R . .
C11 C 0.05282(10) 0.79150(15) 0.75471(9) 0.0235(7) Uani 1 1 d . . .
H11A H 0.0784 0.7927 0.7705 0.035 Uiso 1 1 calc R . .
H11B H 0.0349 0.7768 0.7713 0.035 Uiso 1 1 calc R . .
H11C H 0.0456 0.8346 0.7446 0.035 Uiso 1 1 calc R . .
C28 C 0.22632(10) 0.52683(14) 0.61747(9) 0.0204(7) Uani 1 1 d . . .
H28 H 0.2353 0.4925 0.6034 0.024 Uiso 1 1 calc R . .
C8 C 0.07027(10) 0.85998(15) 0.47403(10) 0.0256(7) Uani 1 1 d . . .
H8 H 0.0641 0.8589 0.4460 0.031 Uiso 1 1 calc R . .
C33 C 0.05230(9) 0.62612(14) 0.47388(9) 0.0228(7) Uani 1 1 d . . .
H33 H 0.0531 0.6109 0.4480 0.027 Uiso 1 1 calc R . .
C14 C 0.03850(10) 0.67178(14) 0.67419(9) 0.0149(7) Uani 1 1 d . . .
C17 C -0.03726(10) 0.56027(15) 0.62353(10) 0.0271(8) Uani 1 1 d . . .
H17 H -0.0636 0.5532 0.6227 0.032 Uiso 1 1 calc R . .
C16 C -0.01874(10) 0.60852(14) 0.64695(9) 0.0204(7) Uani 1 1 d . . .
H16 H -0.0326 0.6348 0.6620 0.025 Uiso 1 1 calc R . .
C5 C 0.08756(7) 0.86266(13) 0.55669(8) 0.0173(6) Uani 1 1 d . . .
C22 C 0.18247(9) 0.75710(14) 0.72457(9) 0.0171(6) Uani 1 1 d . . .
C21 C 0.18977(9) 0.80410(14) 0.75809(8) 0.0234(7) Uani 1 1 d . . .
H21A H 0.1886 0.8479 0.7476 0.035 Uiso 1 1 calc R . .
H21B H 0.2150 0.7963 0.7738 0.035 Uiso 1 1 calc R . .
H21C H 0.1705 0.7988 0.7748 0.035 Uiso 1 1 calc R . .
C34 C 0.01879(11) 0.65021(16) 0.48329(10) 0.0243(8) Uani 1 1 d . . .
H34 H -0.0040 0.6495 0.4643 0.029 Uiso 1 1 calc R . .
C3 C 0.09842(8) 0.92226(13) 0.62272(8) 0.0209(6) Uani 1 1 d . . .
H3 H 0.0960 0.9651 0.6131 0.025 Uiso 1 1 calc R . .
C19 C 0.02130(10) 0.53202(14) 0.60324(10) 0.0290(8) Uani 1 1 d . . .
H19 H 0.0351 0.5056 0.5882 0.035 Uiso 1 1 calc R . .
C18 C -0.01728(10) 0.52207(14) 0.60121(10) 0.0303(8) Uani 1 1 d . . .
H18 H -0.0299 0.4893 0.5847 0.036 Uiso 1 1 calc R . .
C9 C 0.06180(8) 0.91378(13) 0.49449(8) 0.0247(6) Uani 1 1 d . . .
H9 H 0.0502 0.9500 0.4804 0.030 Uiso 1 1 calc R . .
B1 B 0.11280(11) 0.79290(17) 0.69875(10) 0.0167(7) Uani 1 1 d . . .
C7 C 0.08780(8) 0.80795(13) 0.49452(8) 0.0224(6) Uani 1 1 d . . .
H7 H 0.0938 0.7710 0.4806 0.027 Uiso 1 1 calc R . .
C10 C 0.07015(8) 0.91502(13) 0.53530(8) 0.0219(6) Uani 1 1 d . . .
H10 H 0.0640 0.9520 0.5490 0.026 Uiso 1 1 calc R . .
C1 C 0.11025(11) 0.94386(14) 0.69815(9) 0.0316(8) Uani 1 1 d . . .
H1A H 0.0907 0.9330 0.7136 0.047 Uiso 1 1 calc R . .
H1B H 0.1080 0.9893 0.6906 0.047 Uiso 1 1 calc R . .
H1C H 0.1354 0.9359 0.7140 0.047 Uiso 1 1 calc R . .
Zn2 Zn 0.349750(10) 0.465018(15) 0.621135(10) 0.01373(8) Uani 1 1 d . . .
Zn3 Zn 0.849459(10) 0.442526(15) 0.621208(10) 0.01358(8) Uani 1 1 d . . .
Zn4 Zn 0.099303(11) 0.193960(15) 0.620307(10) 0.01366(8) Uani 1 1 d . . .
S4 S 0.110965(18) 0.11103(3) 0.578081(18) 0.01723(14) Uani 1 1 d . . .
S3 S 0.861468(18) 0.36118(3) 0.578159(18) 0.01706(13) Uani 1 1 d . . .
S2 S 0.373879(18) 0.39959(3) 0.576772(18) 0.02016(14) Uani 1 1 d . . .
O2 O 0.29974(7) 0.45875(10) 0.58035(6) 0.0165(5) Uani 1 1 d . . .
O3 O 0.79881(7) 0.45100(10) 0.58135(6) 0.0169(5) Uani 1 1 d . . .
N13 N 0.39994(8) 0.45863(11) 0.67007(7) 0.0145(5) Uani 1 1 d . . .
O4 O 0.04902(7) 0.20314(10) 0.57994(6) 0.0173(5) Uani 1 1 d . . .
N16 N 0.85614(7) 0.54294(11) 0.61950(7) 0.0168(5) Uani 1 1 d . . .
N9 N 0.35141(7) 0.56708(10) 0.62290(7) 0.0151(5) Uani 1 1 d . . .
N20 N 0.90286(8) 0.44102(11) 0.66723(7) 0.0156(6) Uani 1 1 d . . .
N11 N 0.31921(8) 0.45600(12) 0.66660(7) 0.0133(5) Uani 1 1 d . . .
N18 N 0.82008(8) 0.44252(12) 0.66785(8) 0.0146(6) Uani 1 1 d . . .
N8 N 0.35632(7) 0.59133(11) 0.66057(7) 0.0152(5) Uani 1 1 d . . .
N27 N 0.15207(8) 0.19221(11) 0.66634(7) 0.0160(6) Uani 1 1 d . . .
N23 N 0.10637(7) 0.29481(11) 0.61781(7) 0.0162(5) Uani 1 1 d . . .
N12 N 0.39884(7) 0.50666(11) 0.69727(7) 0.0142(5) Uani 1 1 d . . .
N14 N 0.30166(8) 0.42890(12) 0.54658(8) 0.0154(6) Uani 1 1 d . . .
N10 N 0.32778(8) 0.50198(12) 0.69544(7) 0.0148(6) Uani 1 1 d . . .
N15 N 0.86120(7) 0.57175(11) 0.65618(7) 0.0165(5) Uani 1 1 d . . .
N17 N 0.83141(8) 0.48984(11) 0.69528(7) 0.0151(6) Uani 1 1 d . . .
N21 N 0.79627(8) 0.42020(12) 0.54713(8) 0.0162(6) Uani 1 1 d . . .
N19 N 0.90216(8) 0.48795(11) 0.69523(7) 0.0153(5) Uani 1 1 d . . .
N28 N 0.04664(8) 0.17178(12) 0.54586(8) 0.0161(6) Uani 1 1 d . . .
N24 N 0.08124(8) 0.24396(12) 0.69387(8) 0.0158(6) Uani 1 1 d . . .
N26 N 0.15195(8) 0.24148(12) 0.69308(7) 0.0161(6) Uani 1 1 d . . .
N22 N 0.11127(7) 0.32461(11) 0.65407(7) 0.0160(5) Uani 1 1 d . . .
N25 N 0.06976(8) 0.19560(12) 0.66696(8) 0.0149(6) Uani 1 1 d . . .
C57 C 0.43332(9) 0.51423(13) 0.72041(9) 0.0165(6) Uani 1 1 d . . .
C92 C 0.93662(10) 0.49479(14) 0.71812(9) 0.0186(7) Uani 1 1 d . . .
C39 C 0.34622(8) 0.61814(13) 0.59827(8) 0.0165(6) Uani 1 1 d . . .
C48 C 0.27480(10) 0.45606(15) 0.70503(9) 0.0158(7) Uani 1 1 d . . .
H48 H 0.2530 0.4448 0.7157 0.019 Uiso 1 1 calc R . .
C100 C 0.98776(10) 0.36654(14) 0.64176(9) 0.0183(7) Uani 1 1 d . . .
H100 H 1.0039 0.4021 0.6500 0.022 Uiso 1 1 calc R . .
C95 C 0.95113(10) 0.36488(14) 0.65081(8) 0.0157(6) Uani 1 1 d . . .
C93 C 0.96045(9) 0.45037(14) 0.70506(9) 0.0185(6) Uani 1 1 d . . .
H93 H 0.9865 0.4434 0.7154 0.022 Uiso 1 1 calc R . .
C47 C 0.30060(10) 0.50300(15) 0.71853(9) 0.0165(7) Uani 1 1 d . . .
C98 C 0.97691(10) 0.26466(14) 0.60841(8) 0.0203(7) Uani 1 1 d . . .
H98 H 0.9854 0.2309 0.5936 0.024 Uiso 1 1 calc R . .
C75 C 0.84415(8) 0.58104(13) 0.54988(8) 0.0192(6) Uani 1 1 d . . .
C97 C 0.94077(10) 0.26253(14) 0.61782(9) 0.0193(7) Uani 1 1 d . . .
H97 H 0.9246 0.2272 0.6095 0.023 Uiso 1 1 calc R . .
C83 C 0.77780(10) 0.45158(15) 0.70845(9) 0.0165(7) Uani 1 1 d . . .
H83 H 0.7562 0.4443 0.7203 0.020 Uiso 1 1 calc R . .
C82 C 0.80585(10) 0.49591(15) 0.71986(10) 0.0169(7) Uani 1 1 d . . .
C94 C 0.93825(10) 0.41791(13) 0.67360(9) 0.0158(6) Uani 1 1 d . . .
C96 C 0.92837(10) 0.31191(13) 0.63939(9) 0.0168(7) Uani 1 1 d . . .
H96 H 0.9040 0.3094 0.6464 0.020 Uiso 1 1 calc R . .
C50 C 0.26879(10) 0.37424(14) 0.64762(9) 0.0156(7) Uani 1 1 d . . .
C59 C 0.43505(9) 0.43530(13) 0.67746(9) 0.0154(6) Uani 1 1 d . . .
C60 C 0.44843(10) 0.38017(13) 0.65652(8) 0.0151(6) Uani 1 1 d . . .
C66 C 0.33465(7) 0.40129(12) 0.53981(8) 0.0159(5) Uani 1 1 d . . .
C58 C 0.45722(10) 0.46915(13) 0.70859(9) 0.0189(7) Uani 1 1 d . . .
H58 H 0.4832 0.4624 0.7193 0.023 Uiso 1 1 calc R . .
C127 C 0.18755(9) 0.25089(14) 0.71406(8) 0.0160(6) Uani 1 1 d . . .
C46 C 0.30129(10) 0.54959(16) 0.75154(10) 0.0231(7) Uani 1 1 d . . .
H46A H 0.3269 0.5516 0.7672 0.035 Uiso 1 1 calc R . .
H46B H 0.2835 0.5356 0.7684 0.035 Uiso 1 1 calc R . .
H46C H 0.2939 0.5922 0.7407 0.035 Uiso 1 1 calc R . .
C99 C 1.00054(10) 0.31659(14) 0.62087(9) 0.0210(7) Uani 1 1 d . . .
H99 H 1.0255 0.3178 0.6151 0.025 Uiso 1 1 calc R . .
C49 C 0.28699(10) 0.42765(14) 0.67229(9) 0.0137(7) Uani 1 1 d . . .
C74 C 0.85149(8) 0.59102(13) 0.59267(8) 0.0176(6) Uani 1 1 d . . .
C76 C 0.85412(8) 0.52543(13) 0.53138(8) 0.0214(6) Uani 1 1 d . . .
H76 H 0.8663 0.4912 0.5470 0.026 Uiso 1 1 calc R . .
C118 C 0.02596(10) 0.20935(14) 0.70531(9) 0.0167(7) Uani 1 1 d . . .
H118 H 0.0036 0.2040 0.7163 0.020 Uiso 1 1 calc R . .
C130 C 0.20048(9) 0.11556(13) 0.65027(9) 0.0149(6) Uani 1 1 d . . .
C91 C 0.94494(9) 0.54307(14) 0.75069(9) 0.0233(7) Uani 1 1 d . . .
H91A H 0.9426 0.5865 0.7395 0.035 Uiso 1 1 calc R . .
H91B H 0.9708 0.5366 0.7652 0.035 Uiso 1 1 calc R . .
H91C H 0.9269 0.5378 0.7688 0.035 Uiso 1 1 calc R . .
C131 C 0.17731(10) 0.06191(13) 0.64025(9) 0.0158(6) Uani 1 1 d . . .
H131 H 0.1528 0.0605 0.6471 0.019 Uiso 1 1 calc R . .
C129 C 0.18802(9) 0.17052(14) 0.67172(8) 0.0143(6) Uani 1 1 d . . .
C104 C 0.76291(11) 0.40972(16) 0.48103(10) 0.0241(8) Uani 1 1 d . . .
H104 H 0.7425 0.4221 0.4608 0.029 Uiso 1 1 calc R . .
C116 C 0.05776(10) 0.30361(15) 0.74815(10) 0.0242(7) Uani 1 1 d . . .
H11D H 0.0826 0.3008 0.7654 0.036 Uiso 1 1 calc R . .
H11E H 0.0378 0.2973 0.7639 0.036 Uiso 1 1 calc R . .
H11F H 0.0549 0.3461 0.7356 0.036 Uiso 1 1 calc R . .
C140 C 0.01751(10) 0.18803(15) 0.51639(10) 0.0199(7) Uani 1 1 d . . .
H140 H -0.0007 0.2186 0.5214 0.024 Uiso 1 1 calc R . .
C117 C 0.05473(10) 0.25298(15) 0.71705(9) 0.0165(7) Uani 1 1 d . . .
C85 C 0.76476(10) 0.36795(14) 0.65261(9) 0.0143(6) Uani 1 1 d . . .
C81 C 0.80934(10) 0.54537(16) 0.75199(10) 0.0241(7) Uani 1 1 d . . .
H81A H 0.8354 0.5459 0.7666 0.036 Uiso 1 1 calc R . .
H81B H 0.7919 0.5348 0.7700 0.036 Uiso 1 1 calc R . .
H81C H 0.8029 0.5878 0.7403 0.036 Uiso 1 1 calc R . .
C128 C 0.21102(9) 0.20618(14) 0.70128(8) 0.0180(6) Uani 1 1 d . . .
H128 H 0.2374 0.2006 0.7106 0.022 Uiso 1 1 calc R . .
C65 C 0.48554(10) 0.37955(14) 0.64913(9) 0.0188(7) Uani 1 1 d . . .
H65 H 0.5016 0.4154 0.6566 0.023 Uiso 1 1 calc R . .
C135 C 0.23703(10) 0.11569(14) 0.64137(9) 0.0184(7) Uani 1 1 d . . .
H135 H 0.2531 0.1516 0.6485 0.022 Uiso 1 1 calc R . .
C101 C 0.82311(7) 0.37602(12) 0.54104(8) 0.0149(5) Uani 1 1 d . . .
C38 C 0.34826(8) 0.67476(13) 0.62064(8) 0.0202(6) Uani 1 1 d . . .
H38 H 0.3458 0.7175 0.6108 0.024 Uiso 1 1 calc R . .
C86 C 0.72609(10) 0.36428(14) 0.65398(9) 0.0174(7) Uani 1 1 d . . .
H86 H 0.7154 0.3930 0.6704 0.021 Uiso 1 1 calc R . .
C109 C 0.10173(7) 0.34159(13) 0.59035(8) 0.0172(6) Uani 1 1 d . . .
C110 C 0.09480(8) 0.33117(14) 0.54748(8) 0.0196(6) Uani 1 1 d . . .
C73 C 0.85406(9) 0.64999(14) 0.61257(9) 0.0234(7) Uani 1 1 d . . .
H73 H 0.8520 0.6915 0.6008 0.028 Uiso 1 1 calc R . .
C37 C 0.35443(9) 0.65646(13) 0.65935(9) 0.0191(6) Uani 1 1 d . . .
C90 C 0.77996(9) 0.32430(14) 0.62909(9) 0.0186(7) Uani 1 1 d . . .
H90 H 0.8063 0.3254 0.6284 0.022 Uiso 1 1 calc R . .
C56 C 0.44196(10) 0.56505(13) 0.75130(9) 0.0236(7) Uani 1 1 d . . .
H56A H 0.4425 0.6071 0.7386 0.035 Uiso 1 1 calc R . .
H56B H 0.4667 0.5565 0.7677 0.035 Uiso 1 1 calc R . .
H56C H 0.4224 0.5650 0.7679 0.035 Uiso 1 1 calc R . .
C139 C 0.01409(11) 0.16110(16) 0.47972(10) 0.0237(7) Uani 1 1 d . . .
H139 H -0.0059 0.1740 0.4592 0.028 Uiso 1 1 calc R . .
C72 C 0.86011(9) 0.63658(13) 0.65201(9) 0.0219(7) Uani 1 1 d . . .
C105 C 0.76677(11) 0.43565(15) 0.51821(10) 0.0202(7) Uani 1 1 d . . .
H105 H 0.7483 0.4652 0.5238 0.024 Uiso 1 1 calc R . .
C84 C 0.78724(10) 0.41899(14) 0.67571(9) 0.0141(7) Uani 1 1 d . . .
C132 C 0.19006(10) 0.01054(14) 0.62027(9) 0.0193(7) Uani 1 1 d . . .
H132 H 0.1739 -0.0251 0.6126 0.023 Uiso 1 1 calc R . .
C103 C 0.78958(9) 0.36483(15) 0.47370(9) 0.0241(7) Uani 1 1 d . . .
H103 H 0.7877 0.3461 0.4482 0.029 Uiso 1 1 calc R . .
C88 C 0.71873(9) 0.27645(14) 0.60772(9) 0.0207(7) Uani 1 1 d . . .
H88 H 0.7031 0.2456 0.5922 0.025 Uiso 1 1 calc R . .
C120 C 0.01371(10) 0.12305(14) 0.65122(9) 0.0146(7) Uani 1 1 d . . .
C121 C -0.02506(10) 0.11996(14) 0.65156(9) 0.0172(7) Uani 1 1 d . . .
H121 H -0.0363 0.1500 0.6668 0.021 Uiso 1 1 calc R . .
C125 C 0.02967(9) 0.07776(14) 0.62921(9) 0.0189(7) Uani 1 1 d . . .
H125 H 0.0561 0.0784 0.6291 0.023 Uiso 1 1 calc R . .
C70 C 0.26954(11) 0.42738(15) 0.51890(10) 0.0196(7) Uani 1 1 d . . .
H70 H 0.2467 0.4439 0.5253 0.024 Uiso 1 1 calc R . .
C107 C 0.10983(9) 0.38894(13) 0.64939(9) 0.0208(7) Uani 1 1 d . . .
C69 C 0.26933(11) 0.40266(16) 0.48197(10) 0.0236(8) Uani 1 1 d . . .
H69 H 0.2467 0.4025 0.4628 0.028 Uiso 1 1 calc R . .
C134 C 0.25007(10) 0.06385(14) 0.62220(9) 0.0193(7) Uani 1 1 d . . .
H134 H 0.2750 0.0641 0.6164 0.023 Uiso 1 1 calc R . .
C79 C 0.81995(9) 0.62583(15) 0.48520(9) 0.0266(7) Uani 1 1 d . . .
H79 H 0.8086 0.6605 0.4694 0.032 Uiso 1 1 calc R . .
C89 C 0.75713(9) 0.27913(14) 0.60663(9) 0.0214(7) Uani 1 1 d . . .
H89 H 0.7679 0.2500 0.5905 0.026 Uiso 1 1 calc R . .
C64 C 0.49906(10) 0.32710(15) 0.63106(9) 0.0223(7) Uani 1 1 d . . .
H64 H 0.5242 0.3274 0.6258 0.027 Uiso 1 1 calc R . .
C67 C 0.33442(8) 0.37618(12) 0.50193(7) 0.0202(6) Uani 1 1 d . . .
H67 H 0.3570 0.3574 0.4962 0.024 Uiso 1 1 calc R . .
C87 C 0.70304(9) 0.31910(14) 0.63158(9) 0.0198(7) Uani 1 1 d . . .
H87 H 0.6767 0.3173 0.6325 0.024 Uiso 1 1 calc R . .
C102 C 0.81877(8) 0.34762(12) 0.50365(8) 0.0200(6) Uani 1 1 d . . .
H102 H 0.8363 0.3157 0.4988 0.024 Uiso 1 1 calc R . .
C63 C 0.47585(10) 0.27405(14) 0.62066(9) 0.0231(7) Uani 1 1 d . . .
H63 H 0.4850 0.2381 0.6082 0.028 Uiso 1 1 calc R . .
C77 C 0.84644(8) 0.51967(14) 0.49060(8) 0.0259(6) Uani 1 1 d . . .
H77 H 0.8530 0.4812 0.4785 0.031 Uiso 1 1 calc R . .
C62 C 0.43934(10) 0.27371(14) 0.62856(8) 0.0196(7) Uani 1 1 d . . .
H62 H 0.4235 0.2373 0.6216 0.024 Uiso 1 1 calc R . .
B3 B 0.86698(11) 0.53096(15) 0.69411(11) 0.0164(8) Uani 1 1 d . . .
C61 C 0.42564(10) 0.32622(13) 0.64662(8) 0.0170(7) Uani 1 1 d . . .
H61 H 0.4006 0.3254 0.6523 0.020 Uiso 1 1 calc R . .
C68 C 0.30271(8) 0.37784(14) 0.47291(9) 0.0220(7) Uani 1 1 d . . .
H68 H 0.3036 0.3623 0.4471 0.026 Uiso 1 1 calc R . .
C78 C 0.82929(8) 0.56965(14) 0.46735(8) 0.0261(6) Uani 1 1 d . . .
H78 H 0.8240 0.5655 0.4394 0.031 Uiso 1 1 calc R . .
C136 C 0.07312(7) 0.12656(12) 0.54041(8) 0.0165(6) Uani 1 1 d . . .
C111 C 0.10511(8) 0.27532(13) 0.53003(8) 0.0217(6) Uani 1 1 d . . .
H111 H 0.1173 0.2416 0.5461 0.026 Uiso 1 1 calc R . .
C112 C 0.09767(8) 0.26836(14) 0.48920(8) 0.0268(6) Uani 1 1 d . . .
H112 H 0.1042 0.2295 0.4775 0.032 Uiso 1 1 calc R . .
C54 C 0.27096(10) 0.28416(14) 0.60385(10) 0.0269(8) Uani 1 1 d . . .
H54 H 0.2850 0.2568 0.5897 0.032 Uiso 1 1 calc R . .
C119 C 0.03627(10) 0.17469(14) 0.67410(9) 0.0145(7) Uani 1 1 d . . .
B2 B 0.36241(11) 0.54630(16) 0.69686(10) 0.0153(7) Uani 1 1 d . . .
C55 C 0.28945(10) 0.33361(14) 0.62724(9) 0.0204(7) Uani 1 1 d . . .
H55 H 0.3160 0.3395 0.6292 0.024 Uiso 1 1 calc R . .
C126 C 0.19697(9) 0.30301(14) 0.74405(8) 0.0223(7) Uani 1 1 d . . .
H12A H 0.1928 0.3449 0.7310 0.033 Uiso 1 1 calc R . .
H12B H 0.2236 0.2992 0.7568 0.033 Uiso 1 1 calc R . .
H12C H 0.1807 0.2991 0.7640 0.033 Uiso 1 1 calc R . .
C115 C 0.07784(7) 0.38043(13) 0.52302(8) 0.0216(6) Uani 1 1 d . . .
H115 H 0.0707 0.4190 0.5345 0.026 Uiso 1 1 calc R . .
C80 C 0.82706(7) 0.63132(13) 0.52569(8) 0.0214(6) Uani 1 1 d . . .
H80 H 0.8203 0.6698 0.5376 0.026 Uiso 1 1 calc R . .
C133 C 0.22623(10) 0.01129(14) 0.61157(9) 0.0196(7) Uani 1 1 d . . .
H133 H 0.2349 -0.0242 0.5983 0.024 Uiso 1 1 calc R . .
C122 C -0.04744(9) 0.07356(13) 0.62988(9) 0.0196(7) Uani 1 1 d . . .
H122 H -0.0738 0.0720 0.6305 0.024 Uiso 1 1 calc R . .
C41 C 0.34780(8) 0.56039(13) 0.53402(8) 0.0196(6) Uani 1 1 d . . .
H41 H 0.3602 0.5249 0.5481 0.023 Uiso 1 1 calc R . .
C108 C 0.10404(8) 0.40159(13) 0.60947(8) 0.0210(6) Uani 1 1 d . . .
H108 H 0.1020 0.4427 0.5973 0.025 Uiso 1 1 calc R . .
C123 C -0.03167(9) 0.02954(14) 0.60741(9) 0.0220(7) Uani 1 1 d . . .
H123 H -0.0471 -0.0018 0.5922 0.026 Uiso 1 1 calc R . .
C124 C 0.00693(9) 0.03189(14) 0.60751(9) 0.0234(7) Uani 1 1 d . . .
H124 H 0.0180 0.0015 0.5924 0.028 Uiso 1 1 calc R . .
C51 C 0.22987(10) 0.36415(15) 0.64488(9) 0.0196(7) Uani 1 1 d . . .
H51 H 0.2156 0.3915 0.6588 0.024 Uiso 1 1 calc R . .
C45 C 0.32110(7) 0.66637(13) 0.53296(8) 0.0220(6) Uani 1 1 d . . .
H45 H 0.3148 0.7036 0.5464 0.026 Uiso 1 1 calc R . .
C71 C 0.86494(11) 0.68188(14) 0.68680(10) 0.0324(8) Uani 1 1 d . . .
H71A H 0.8448 0.6741 0.7022 0.049 Uiso 1 1 calc R . .
H71B H 0.8634 0.7263 0.6773 0.049 Uiso 1 1 calc R . .
H71C H 0.8897 0.6746 0.7035 0.049 Uiso 1 1 calc R . .
C114 C 0.07119(10) 0.37421(16) 0.48236(10) 0.0280(8) Uani 1 1 d . . .
H114 H 0.0600 0.4086 0.4661 0.034 Uiso 1 1 calc R . .
C40 C 0.33837(7) 0.61411(13) 0.55480(8) 0.0175(6) Uani 1 1 d . . .
C137 C 0.06885(7) 0.09734(13) 0.50315(8) 0.0208(6) Uani 1 1 d . . .
H137 H 0.0862 0.0648 0.4987 0.025 Uiso 1 1 calc R . .
C138 C 0.03988(9) 0.11491(15) 0.47270(9) 0.0252(7) Uani 1 1 d . . .
H138 H 0.0378 0.0955 0.4474 0.030 Uiso 1 1 calc R . .
C52 C 0.21188(10) 0.31451(15) 0.62196(10) 0.0269(8) Uani 1 1 d . . .
H52 H 0.1855 0.3078 0.6206 0.032 Uiso 1 1 calc R . .
B4 B 0.11714(11) 0.28428(16) 0.69254(11) 0.0162(8) Uani 1 1 d . . .
C53 C 0.23213(10) 0.27468(14) 0.60114(10) 0.0278(8) Uani 1 1 d . . .
H53 H 0.2197 0.2411 0.5851 0.033 Uiso 1 1 calc R . .
C36 C 0.35901(11) 0.69725(14) 0.69567(9) 0.0308(8) Uani 1 1 d . . .
H36A H 0.3389 0.6870 0.7106 0.046 Uiso 1 1 calc R . .
H36B H 0.3573 0.7427 0.6881 0.046 Uiso 1 1 calc R . .
H36C H 0.3838 0.6888 0.7121 0.046 Uiso 1 1 calc R . .
C106 C 0.11413(11) 0.43540(14) 0.68331(9) 0.0335(8) Uani 1 1 d . . .
H10A H 0.0953 0.4257 0.6999 0.050 Uiso 1 1 calc R . .
H10B H 0.1102 0.4793 0.6731 0.050 Uiso 1 1 calc R . .
H10C H 0.1397 0.4316 0.6990 0.050 Uiso 1 1 calc R . .
C113 C 0.08084(8) 0.31786(14) 0.46539(8) 0.0271(6) Uani 1 1 d . . .
H113 H 0.0760 0.3131 0.4375 0.032 Uiso 1 1 calc R . .
H150 H 0.1159(7) 0.8205(12) 0.7255(8) 0.010(7) Uiso 1 1 d . . .
H151 H 0.3658(8) 0.5756(12) 0.7222(8) 0.014(7) Uiso 1 1 d . . .
H152 H 0.1231(8) 0.3162(12) 0.7186(8) 0.013(8) Uiso 1 1 d . . .
H153 H 0.8735(9) 0.5634(14) 0.7196(9) 0.025(9) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 '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
C45 C44 C43 120.3(3) . . ?
C41 C42 C43 120.4(3) . . ?
C44 C43 C42 119.5(3) . . ?
N4 Zn1 O1 89.24(10) . . ?
N4 Zn1 N2 95.07(9) . . ?
O1 Zn1 N2 95.81(9) . . ?
N4 Zn1 N6 83.79(10) . . ?
O1 Zn1 N6 170.56(9) . . ?
N2 Zn1 N6 91.15(9) . . ?
N4 Zn1 S1 138.37(7) . . ?
O1 Zn1 S1 84.08(6) . . ?
N2 Zn1 S1 126.44(6) . . ?
N6 Zn1 S1 96.91(6) . . ?
C31 S1 Zn1 97.05(9) . . ?
N7 O1 Zn1 116.67(19) . . ?
C24 N6 N5 106.5(2) . . ?
C24 N6 Zn1 141.2(2) . . ?
N5 N6 Zn1 110.77(19) . . ?
C2 N1 N2 109.9(2) . . ?
C2 N1 B1 128.5(2) . . ?
N2 N1 B1 121.6(2) . . ?
O1 N7 C35 117.0(3) . . ?
O1 N7 C31 121.4(3) . . ?
C35 N7 C31 121.5(3) . . ?
C22 N5 N6 109.9(2) . . ?
C22 N5 B1 128.9(3) . . ?
N6 N5 B1 121.2(3) . . ?
C14 N4 N3 106.8(2) . . ?
C14 N4 Zn1 138.2(2) . . ?
N3 N4 Zn1 113.44(19) . . ?
N2 C4 C3 109.9(2) . . ?
N2 C4 C5 124.4(2) . . ?
C3 C4 C5 125.7(3) . . ?
C20 C15 C16 118.9(3) . . ?
C20 C15 C14 122.2(3) . . ?
C16 C15 C14 119.0(3) . . ?
C30 C25 C26 119.0(3) . . ?
C30 C25 C24 121.0(3) . . ?
C26 C25 C24 120.0(3) . . ?
C26 C27 C28 120.0(3) . . ?
N7 C31 C32 116.6(2) . . ?
N7 C31 S1 120.1(2) . . ?
C32 C31 S1 123.3(2) . . ?
C4 N2 N1 106.1(2) . . ?
C4 N2 Zn1 140.69(19) . . ?
N1 N2 Zn1 113.03(17) . . ?
C12 N3 N4 109.6(3) . . ?
C12 N3 B1 129.0(3) . . ?
N4 N3 B1 121.4(2) . . ?
C27 C26 C25 120.5(3) . . ?
N7 C35 C34 121.0(3) . . ?
N6 C24 C23 110.0(3) . . ?
N6 C24 C25 124.5(3) . . ?
C23 C24 C25 125.5(3) . . ?
N1 C2 C3 107.8(3) . . ?
N1 C2 C1 123.5(3) . . ?
C3 C2 C1 128.7(3) . . ?
C28 C29 C30 120.9(3) . . ?
C12 C13 C14 106.1(3) . . ?
C33 C32 C31 122.5(3) . . ?
N3 C12 C13 107.7(3) . . ?
N3 C12 C11 122.6(3) . . ?
C13 C12 C11 129.7(3) . . ?
C7 C6 C5 121.1(3) . . ?
C29 C30 C25 120.1(3) . . ?
C22 C23 C24 105.7(3) . . ?
C19 C20 C15 120.2(3) . . ?
C29 C28 C27 119.4(3) . . ?
C7 C8 C9 119.7(3) . . ?
C32 C33 C34 118.7(3) . . ?
N4 C14 C13 109.9(3) . . ?
N4 C14 C15 123.5(3) . . ?
C13 C14 C15 126.7(3) . . ?
C16 C17 C18 119.8(3) . . ?
C17 C16 C15 121.0(3) . . ?
C6 C5 C10 117.9(3) . . ?
C6 C5 C4 123.0(2) . . ?
C10 C5 C4 119.1(2) . . ?
N5 C22 C23 107.8(3) . . ?
N5 C22 C21 122.9(3) . . ?
C23 C22 C21 129.2(3) . . ?
C35 C34 C33 119.3(3) . . ?
C2 C3 C4 106.2(2) . . ?
C20 C19 C18 120.6(3) . . ?
C19 C18 C17 119.6(3) . . ?
C10 C9 C8 120.2(3) . . ?
N5 B1 N3 110.0(3) . . ?
N5 B1 N1 109.6(3) . . ?
N3 B1 N1 109.8(3) . . ?
C8 C7 C6 120.0(3) . . ?
C9 C10 C5 121.0(3) . . ?
N11 Zn2 O2 89.73(10) . . ?
N11 Zn2 N9 94.87(9) . . ?
O2 Zn2 N9 95.66(9) . . ?
N11 Zn2 N13 83.64(10) . . ?
O2 Zn2 N13 170.75(9) . . ?
N9 Zn2 N13 91.33(9) . . ?
N11 Zn2 S2 138.69(7) . . ?
O2 Zn2 S2 84.10(6) . . ?
N9 Zn2 S2 126.34(7) . . ?
N13 Zn2 S2 96.63(6) . . ?
N18 Zn3 O3 90.33(10) . . ?
N18 Zn3 N16 95.61(9) . . ?
O3 Zn3 N16 89.30(9) . . ?
N18 Zn3 N20 86.66(10) . . ?
O3 Zn3 N20 174.94(8) . . ?
N16 Zn3 N20 86.95(9) . . ?
N18 Zn3 S3 131.83(7) . . ?
O3 Zn3 S3 83.20(6) . . ?
N16 Zn3 S3 131.77(7) . . ?
N20 Zn3 S3 101.84(6) . . ?
N25 Zn4 O4 90.78(10) . . ?
N25 Zn4 N23 95.53(9) . . ?
O4 Zn4 N23 88.72(9) . . ?
N25 Zn4 N27 86.37(10) . . ?
O4 Zn4 N27 174.85(8) . . ?
N23 Zn4 N27 87.29(9) . . ?
N25 Zn4 S4 131.62(7) . . ?
O4 Zn4 S4 83.27(6) . . ?
N23 Zn4 S4 132.05(7) . . ?
N27 Zn4 S4 101.82(6) . . ?
C136 S4 Zn4 97.12(9) . . ?
C101 S3 Zn3 97.24(9) . . ?
C66 S2 Zn2 97.02(9) . . ?
N14 O2 Zn2 116.55(19) . . ?
N21 O3 Zn3 117.22(19) . . ?
C59 N13 N12 106.0(2) . . ?
C59 N13 Zn2 140.5(2) . . ?
N12 N13 Zn2 110.62(18) . . ?
N28 O4 Zn4 117.08(19) . . ?
C74 N16 N15 106.4(2) . . ?
C74 N16 Zn3 138.9(2) . . ?
N15 N16 Zn3 113.77(17) . . ?
C39 N9 N8 106.4(2) . . ?
C39 N9 Zn2 140.18(19) . . ?
N8 N9 Zn2 113.13(16) . . ?
C94 N20 N19 106.0(2) . . ?
C94 N20 Zn3 141.4(2) . . ?
N19 N20 Zn3 111.24(18) . . ?
C49 N11 N10 106.8(2) . . ?
C49 N11 Zn2 137.3(2) . . ?
N10 N11 Zn2 113.70(19) . . ?
C84 N18 N17 106.6(2) . . ?
C84 N18 Zn3 137.7(2) . . ?
N17 N18 Zn3 113.75(19) . . ?
C37 N8 N9 109.9(2) . . ?
C37 N8 B2 129.0(2) . . ?
N9 N8 B2 121.0(2) . . ?
C129 N27 N26 105.9(3) . . ?
C129 N27 Zn4 140.3(2) . . ?
N26 N27 Zn4 110.91(19) . . ?
C109 N23 N22 106.8(2) . . ?
C109 N23 Zn4 138.13(19) . . ?
N22 N23 Zn4 114.01(17) . . ?
C57 N12 N13 110.5(2) . . ?
C57 N12 B2 128.7(2) . . ?
N13 N12 B2 120.6(2) . . ?
O2 N14 C70 117.0(3) . . ?
O2 N14 C66 121.6(3) . . ?
C70 N14 C66 121.4(3) . . ?
C47 N10 N11 109.9(3) . . ?
C47 N10 B2 128.9(3) . . ?
N11 N10 B2 121.0(2) . . ?
C72 N15 N16 109.8(2) . . ?
C72 N15 B3 129.4(2) . . ?
N16 N15 B3 120.8(2) . . ?
C82 N17 N18 110.1(3) . . ?
C82 N17 B3 128.1(3) . . ?
N18 N17 B3 121.7(2) . . ?
O3 N21 C105 117.2(3) . . ?
O3 N21 C101 121.2(3) . . ?
C105 N21 C101 121.6(3) . . ?
C92 N19 N20 110.8(2) . . ?
C92 N19 B3 127.8(3) . . ?
N20 N19 B3 120.8(3) . . ?
O4 N28 C140 117.0(3) . . ?
O4 N28 C136 121.2(3) . . ?
C140 N28 C136 121.7(3) . . ?
C117 N24 N25 109.8(3) . . ?
C117 N24 B4 128.1(3) . . ?
N25 N24 B4 121.8(2) . . ?
C127 N26 N27 110.3(2) . . ?
C127 N26 B4 127.4(2) . . ?
N27 N26 B4 121.6(3) . . ?
C107 N22 N23 110.1(2) . . ?
C107 N22 B4 129.5(2) . . ?
N23 N22 B4 120.4(2) . . ?
C119 N25 N24 106.5(2) . . ?
C119 N25 Zn4 137.2(2) . . ?
N24 N25 Zn4 113.48(19) . . ?
N12 C57 C58 107.3(3) . . ?
N12 C57 C56 123.5(3) . . ?
C58 C57 C56 129.1(3) . . ?
N19 C92 C93 107.1(3) . . ?
N19 C92 C91 123.2(3) . . ?
C93 C92 C91 129.7(3) . . ?
N9 C39 C38 109.2(2) . . ?
N9 C39 C40 124.9(2) . . ?
C38 C39 C40 125.9(2) . . ?
C47 C48 C49 106.5(3) . . ?
C99 C100 C95 120.3(3) . . ?
C96 C95 C100 118.9(3) . . ?
C96 C95 C94 121.4(3) . . ?
C100 C95 C94 119.6(3) . . ?
C92 C93 C94 105.9(3) . . ?
N10 C47 C48 107.5(3) . . ?
N10 C47 C46 122.5(3) . . ?
C48 C47 C46 129.9(3) . . ?
C97 C98 C99 119.6(3) . . ?
C76 C75 C80 117.8(3) . . ?
C76 C75 C74 124.1(3) . . ?
C80 C75 C74 118.1(3) . . ?
C96 C97 C98 120.1(3) . . ?
C82 C83 C84 106.6(3) . . ?
N17 C82 C83 107.5(3) . . ?
N17 C82 C81 123.1(3) . . ?
C83 C82 C81 129.4(3) . . ?
N20 C94 C93 110.2(3) . . ?
N20 C94 C95 124.0(3) . . ?
C93 C94 C95 125.7(3) . . ?
C97 C96 C95 120.8(3) . . ?
C55 C50 C51 119.2(3) . . ?
C55 C50 C49 121.7(3) . . ?
C51 C50 C49 119.0(3) . . ?
N13 C59 C58 110.5(3) . . ?
N13 C59 C60 124.6(3) . . ?
C58 C59 C60 124.9(3) . . ?
C61 C60 C65 118.9(3) . . ?
C61 C60 C59 121.1(3) . . ?
C65 C60 C59 119.8(3) . . ?
N14 C66 C67 116.8(2) . . ?
N14 C66 S2 120.0(2) . . ?
C67 C66 S2 123.2(2) . . ?
C57 C58 C59 105.6(3) . . ?
N26 C127 C128 107.5(3) . . ?
N26 C127 C126 123.0(3) . . ?
C128 C127 C126 129.4(3) . . ?
C100 C99 C98 120.1(3) . . ?
N11 C49 C48 109.2(3) . . ?
N11 C49 C50 123.4(3) . . ?
C48 C49 C50 127.4(3) . . ?
N16 C74 C73 109.0(2) . . ?
N16 C74 C75 124.1(2) . . ?
C73 C74 C75 126.9(3) . . ?
C77 C76 C75 120.8(3) . . ?
C117 C118 C119 106.2(3) . . ?
C135 C130 C131 119.1(3) . . ?
C135 C130 C129 119.2(3) . . ?
C131 C130 C129 121.6(3) . . ?
C132 C131 C130 120.2(3) . . ?
N27 C129 C128 110.3(3) . . ?
N27 C129 C130 124.0(3) . . ?
C128 C129 C130 125.6(3) . . ?
C105 C104 C103 118.3(3) . . ?
N28 C140 C139 121.1(3) . . ?
N24 C117 C118 107.6(3) . . ?
N24 C117 C116 123.3(3) . . ?
C118 C117 C116 129.1(3) . . ?
C90 C85 C86 118.5(3) . . ?
C90 C85 C84 123.4(3) . . ?
C86 C85 C84 118.1(3) . . ?
C127 C128 C129 105.9(3) . . ?
C64 C65 C60 120.6(3) . . ?
C134 C135 C130 120.7(3) . . ?
N21 C101 C102 117.2(2) . . ?
N21 C101 S3 119.6(2) . . ?
C102 C101 S3 123.1(2) . . ?
C37 C38 C39 106.5(2) . . ?
C87 C86 C85 120.9(3) . . ?
N23 C109 C108 108.9(2) . . ?
N23 C109 C110 125.2(2) . . ?
C108 C109 C110 125.9(3) . . ?
C111 C110 C115 118.4(3) . . ?
C111 C110 C109 123.2(3) . . ?
C115 C110 C109 118.4(3) . . ?
C72 C73 C74 107.0(3) . . ?
N8 C37 C38 107.9(2) . . ?
N8 C37 C36 122.9(3) . . ?
C38 C37 C36 129.2(3) . . ?
C89 C90 C85 120.9(3) . . ?
C140 C139 C138 119.5(3) . . ?
N15 C72 C73 107.8(3) . . ?
N15 C72 C71 122.7(3) . . ?
C73 C72 C71 129.5(3) . . ?
N21 C105 C104 121.8(3) . . ?
N18 C84 C83 109.2(3) . . ?
N18 C84 C85 124.5(3) . . ?
C83 C84 C85 126.3(3) . . ?
C133 C132 C131 120.1(3) . . ?
C102 C103 C104 119.6(3) . . ?
C89 C88 C87 119.8(3) . . ?
C121 C120 C125 118.7(3) . . ?
C121 C120 C119 118.6(3) . . ?
C125 C120 C119 122.7(3) . . ?
C122 C121 C120 120.7(3) . . ?
C124 C125 C120 120.0(3) . . ?
N14 C70 C69 121.6(3) . . ?
N22 C107 C108 107.7(3) . . ?
N22 C107 C106 123.4(3) . . ?
C108 C107 C106 128.9(3) . . ?
C70 C69 C68 119.0(3) . . ?
C135 C134 C133 119.4(3) . . ?
C80 C79 C78 120.1(3) . . ?
C88 C89 C90 120.2(3) . . ?
C65 C64 C63 120.0(3) . . ?
C68 C67 C66 122.2(3) . . ?
C86 C87 C88 119.6(3) . . ?
C103 C102 C101 121.5(3) . . ?
C62 C63 C64 119.8(3) . . ?
C76 C77 C78 120.4(3) . . ?
C63 C62 C61 120.4(3) . . ?
N15 B3 N19 109.1(3) . . ?
N15 B3 N17 109.9(3) . . ?
N19 B3 N17 110.7(2) . . ?
C62 C61 C60 120.3(3) . . ?
C67 C68 C69 118.8(3) . . ?
C77 C78 C79 119.6(3) . . ?
N28 C136 C137 117.2(2) . . ?
N28 C136 S4 119.6(2) . . ?
C137 C136 S4 123.1(2) . . ?
C110 C111 C112 120.4(3) . . ?
C113 C112 C111 120.3(3) . . ?
C53 C54 C55 120.6(3) . . ?
N25 C119 C118 110.0(3) . . ?
N25 C119 C120 124.0(3) . . ?
C118 C119 C120 126.0(3) . . ?
N10 B2 N12 110.9(2) . . ?
N10 B2 N8 109.9(3) . . ?
N12 B2 N8 109.2(2) . . ?
C50 C55 C54 119.8(3) . . ?
C114 C115 C110 121.3(3) . . ?
C79 C80 C75 121.3(3) . . ?
C132 C133 C134 120.4(3) . . ?
C123 C122 C121 120.5(3) . . ?
C42 C41 C40 120.6(3) . . ?
C107 C108 C109 106.4(2) . . ?
C122 C123 C124 118.9(3) . . ?
C125 C124 C123 121.2(3) . . ?
C52 C51 C50 120.5(3) . . ?
C44 C45 C40 121.1(3) . . ?
C113 C114 C115 119.7(3) . . ?
C41 C40 C45 118.0(3) . . ?
C41 C40 C39 122.9(2) . . ?
C45 C40 C39 119.1(2) . . ?
C138 C137 C136 121.4(3) . . ?
C139 C138 C137 119.0(3) . . ?
C53 C52 C51 120.4(3) . . ?
N26 B4 N24 111.4(2) . . ?
N26 B4 N22 108.2(3) . . ?
N24 B4 N22 109.4(3) . . ?
C52 C53 C54 119.4(3) . . ?
C114 C113 C112 119.8(3) . . ?
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
C44 C45 1.377(4) . ?
C44 C43 1.387(4) . ?
C42 C41 1.385(4) . ?
C42 C43 1.387(4) . ?
Zn1 N4 2.070(3) . ?
Zn1 O1 2.076(2) . ?
Zn1 N2 2.111(2) . ?
Zn1 N6 2.248(3) . ?
Zn1 S1 2.3253(7) . ?
S1 C31 1.719(3) . ?
O1 N7 1.330(3) . ?
N6 C24 1.337(4) . ?
N6 N5 1.375(3) . ?
N1 C2 1.355(3) . ?
N1 N2 1.379(3) . ?
N1 B1 1.548(4) . ?
N7 C35 1.362(4) . ?
N7 C31 1.376(4) . ?
N5 C22 1.362(4) . ?
N5 B1 1.526(5) . ?
N4 C14 1.340(4) . ?
N4 N3 1.380(4) . ?
C4 N2 1.350(3) . ?
C4 C3 1.394(4) . ?
C4 C5 1.478(4) . ?
C15 C20 1.390(4) . ?
C15 C16 1.396(5) . ?
C15 C14 1.480(4) . ?
C25 C30 1.393(4) . ?
C25 C26 1.398(4) . ?
C25 C24 1.473(4) . ?
C27 C26 1.388(4) . ?
C27 C28 1.395(4) . ?
C31 C32 1.404(3) . ?
N3 C12 1.356(4) . ?
N3 B1 1.542(5) . ?
C35 C34 1.373(5) . ?
C24 C23 1.411(4) . ?
C2 C3 1.378(4) . ?
C2 C1 1.497(4) . ?
C29 C28 1.379(5) . ?
C29 C30 1.390(4) . ?
C13 C12 1.385(5) . ?
C13 C14 1.397(4) . ?
C32 C33 1.367(4) . ?
C12 C11 1.493(4) . ?
C6 C7 1.388(4) . ?
C6 C5 1.395(4) . ?
C23 C22 1.373(4) . ?
C20 C19 1.385(4) . ?
C8 C7 1.381(4) . ?
C8 C9 1.385(4) . ?
C33 C34 1.392(5) . ?
C17 C16 1.381(4) . ?
C17 C18 1.389(4) . ?
C5 C10 1.398(4) . ?
C22 C21 1.499(4) . ?
C19 C18 1.388(4) . ?
C9 C10 1.382(4) . ?
Zn2 N11 2.070(2) . ?
Zn2 O2 2.074(2) . ?
Zn2 N9 2.126(2) . ?
Zn2 N13 2.238(3) . ?
Zn2 S2 2.3237(7) . ?
Zn3 N18 2.070(2) . ?
Zn3 O3 2.078(2) . ?
Zn3 N16 2.106(2) . ?
Zn3 N20 2.257(3) . ?
Zn3 S3 2.3388(7) . ?
Zn4 N25 2.074(3) . ?
Zn4 O4 2.079(2) . ?
Zn4 N23 2.118(2) . ?
Zn4 N27 2.240(3) . ?
Zn4 S4 2.3406(7) . ?
S4 C136 1.731(3) . ?
S3 C101 1.729(3) . ?
S2 C66 1.720(3) . ?
O2 N14 1.330(3) . ?
O3 N21 1.329(3) . ?
N13 C59 1.331(4) . ?
N13 N12 1.374(3) . ?
O4 N28 1.331(3) . ?
N16 C74 1.351(3) . ?
N16 N15 1.379(3) . ?
N9 C39 1.351(3) . ?
N9 N8 1.372(3) . ?
N20 C94 1.338(4) . ?
N20 N19 1.375(3) . ?
N11 C49 1.342(4) . ?
N11 N10 1.373(3) . ?
N18 C84 1.346(4) . ?
N18 N17 1.374(3) . ?
N8 C37 1.358(3) . ?
N8 B2 1.545(4) . ?
N27 C129 1.347(4) . ?
N27 N26 1.378(3) . ?
N23 C109 1.346(3) . ?
N23 N22 1.376(3) . ?
N12 C57 1.355(4) . ?
N12 B2 1.543(4) . ?
N14 C70 1.357(4) . ?
N14 C66 1.371(4) . ?
N10 C47 1.362(4) . ?
N10 B2 1.540(4) . ?
N15 C72 1.357(3) . ?
N15 B3 1.539(4) . ?
N17 C82 1.358(4) . ?
N17 B3 1.542(5) . ?
N21 C105 1.355(4) . ?
N21 C101 1.373(4) . ?
N19 C92 1.349(4) . ?
N19 B3 1.542(4) . ?
N28 C140 1.362(4) . ?
N28 C136 1.373(4) . ?
N24 C117 1.358(4) . ?
N24 N25 1.380(4) . ?
N24 B4 1.544(5) . ?
N26 C127 1.364(4) . ?
N26 B4 1.531(4) . ?
N22 C107 1.348(3) . ?
N22 B4 1.549(4) . ?
N25 C119 1.340(4) . ?
C57 C58 1.379(4) . ?
C57 C56 1.492(4) . ?
C92 C93 1.386(4) . ?
C92 C91 1.495(4) . ?
C39 C38 1.402(4) . ?
C39 C40 1.473(4) . ?
C48 C47 1.369(5) . ?
C48 C49 1.408(4) . ?
C100 C99 1.387(4) . ?
C100 C95 1.403(4) . ?
C95 C96 1.386(4) . ?
C95 C94 1.475(4) . ?
C93 C94 1.398(4) . ?
C47 C46 1.490(4) . ?
C98 C97 1.391(5) . ?
C98 C99 1.393(5) . ?
C75 C76 1.397(4) . ?
C75 C80 1.407(4) . ?
C75 C74 1.463(4) . ?
C97 C96 1.386(4) . ?
C83 C82 1.370(5) . ?
C83 C84 1.407(4) . ?
C82 C81 1.499(4) . ?
C50 C55 1.393(4) . ?
C50 C51 1.398(5) . ?
C50 C49 1.478(4) . ?
C59 C58 1.404(4) . ?
C59 C60 1.479(4) . ?
C60 C61 1.395(4) . ?
C60 C65 1.398(5) . ?
C66 C67 1.402(3) . ?
C127 C128 1.378(4) . ?
C127 C126 1.494(4) . ?
C74 C73 1.400(4) . ?
C76 C77 1.385(4) . ?
C118 C117 1.379(5) . ?
C118 C119 1.396(4) . ?
C130 C135 1.398(4) . ?
C130 C131 1.398(4) . ?
C130 C129 1.473(4) . ?
C131 C132 1.391(4) . ?
C129 C128 1.402(4) . ?
C104 C105 1.372(5) . ?
C104 C103 1.391(5) . ?
C116 C117 1.492(4) . ?
C140 C139 1.365(5) . ?
C85 C90 1.390(4) . ?
C85 C86 1.397(5) . ?
C85 C84 1.477(4) . ?
C65 C64 1.385(4) . ?
C135 C134 1.388(4) . ?
C101 C102 1.398(3) . ?
C38 C37 1.364(4) . ?
C86 C87 1.391(4) . ?
C109 C108 1.407(4) . ?
C109 C110 1.467(4) . ?
C110 C111 1.388(4) . ?
C110 C115 1.395(4) . ?
C73 C72 1.364(4) . ?
C37 C36 1.495(4) . ?
C90 C89 1.387(4) . ?
C139 C138 1.385(5) . ?
C72 C71 1.509(4) . ?
C132 C133 1.381(5) . ?
C103 C102 1.378(4) . ?
C88 C89 1.385(4) . ?
C88 C87 1.394(4) . ?
C120 C121 1.393(5) . ?
C120 C125 1.394(4) . ?
C120 C119 1.484(5) . ?
C121 C122 1.385(4) . ?
C125 C124 1.384(4) . ?
C70 C69 1.369(4) . ?
C107 C108 1.377(4) . ?
C107 C106 1.502(4) . ?
C69 C68 1.389(5) . ?
C134 C133 1.396(4) . ?
C79 C80 1.375(4) . ?
C79 C78 1.389(4) . ?
C64 C63 1.390(5) . ?
C67 C68 1.373(4) . ?
C63 C62 1.383(5) . ?
C77 C78 1.387(4) . ?
C62 C61 1.389(4) . ?
C136 C137 1.402(4) . ?
C111 C112 1.390(4) . ?
C112 C113 1.386(4) . ?
C54 C53 1.392(4) . ?
C54 C55 1.399(4) . ?
C115 C114 1.382(4) . ?
C122 C123 1.382(4) . ?
C41 C40 1.400(4) . ?
C123 C124 1.384(4) . ?
C51 C52 1.387(4) . ?
C45 C40 1.402(4) . ?
C114 C113 1.381(4) . ?
C137 C138 1.386(4) . ?
C52 C53 1.383(4) . ?
