#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:14:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179745 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/41/7004103.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_7004103
loop_
_publ_author_name
'Pascu, Sofia I.'
'Waghorn, Philip A.'
'Conry, Timothy D.'
'Lin, Bonita'
'Betts, Helen M.'
'Dilworth, Jonathan R.'
'Sim, Robert B.'
'Churchill, Grant C.'
'Aigbirhio, Franklin I.'
'Warren, John E.'
_publ_section_title
;
 Cellular confocal fluorescence studies and cytotoxic activity of new
 Zn(ii) bis(thiosemicarbazonato) complexes
;
_journal_issue                   16
_journal_name_full               'Dalton Transactions'
_journal_page_first              2107
_journal_page_last               2110
_journal_paper_doi               10.1039/b802806k
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         '2(Zn2 S4 N14 C46 H44),2(C4 H8 O1)'
_chemical_formula_sum            'C100 H104 N28 O2 S8 Zn4'
_chemical_formula_weight         2248.07
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2007-08-10T17:09:18-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 96.7880(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   37.391(2)
_cell_length_b                   18.0260(12)
_cell_length_c                   18.1867(11)
_cell_measurement_reflns_used    5794
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      48.492
_cell_measurement_theta_min      7.261
_cell_measurement_wavelength     0.71073
_cell_volume                     12172.1(13)
_computing_cell_refinement       'APEXII (Bruker, 2004)'
_computing_data_collection       'APEXII (Bruker, 2004)'
_computing_data_reduction        'SAINT v7.34a (Bruker, 2004)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'APEXII CCD camera on D8 diffractometer'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega rotation'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7848
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.0737
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            52827
_diffrn_reflns_theta_full        26.48
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         3.63
_diffrn_source                   synchrotron
_diffrn_source_type              'Station 16.2 SMX, SRS, Daresbury'
_exptl_absorpt_coefficient_mu    1.266
_exptl_absorpt_correction_T_max  0.9875
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2004/1 (Bruker-Nonius, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4656
_exptl_crystal_recrystallization_method 'THF/Pentane layer'
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.95
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1430
_refine_ls_number_reflns         18597
_refine_ls_number_restraints     1646
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0751
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1342P)²+3.6203P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2068
_refine_ls_wR_factor_ref         0.2374
_reflns_number_gt                11487
_reflns_number_total             18597
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b802806k.txt
_cod_data_source_block           2BIPY
_cod_original_cell_volume        12172.2(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7004103
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn -0.18016(2) -0.23395(4) 0.16677(4) 0.0527(2) Uani 1 1 d U . .
Zn2 Zn 0.02790(2) 0.22163(4) 0.24421(3) 0.0497(2) Uani 1 1 d U . .
S1 S -0.18953(5) -0.28729(9) 0.28242(8) 0.0587(4) Uani 1 1 d U . .
S2 S -0.14586(5) -0.30556(10) 0.08909(9) 0.0660(5) Uani 1 1 d U . .
S3 S 0.04036(5) 0.25158(10) 0.37172(8) 0.0576(4) Uani 1 1 d U . .
S4 S 0.07544(5) 0.15954(10) 0.19163(8) 0.0597(4) Uani 1 1 d U . .
N1 N -0.23345(16) -0.2276(4) 0.3690(3) 0.0786(17) Uani 1 1 d DU . .
H1 H -0.227 -0.2646 0.3992 0.094 Uiso 1 1 calc R A 1
N2 N -0.24146(16) -0.1773(3) 0.2535(3) 0.0715(16) Uani 1 1 d U . .
N3 N -0.22856(14) -0.1800(3) 0.1858(3) 0.0586(13) Uani 1 1 d U C .
N4 N -0.20222(15) -0.1930(3) 0.0584(3) 0.0586(12) Uani 1 1 d U . .
N5 N -0.18795(16) -0.2067(3) -0.0044(3) 0.0625(14) Uani 1 1 d U . .
N6 N -0.14648(16) -0.2743(3) -0.0542(3) 0.0665(15) Uani 1 1 d U . .
H6 H -0.1527 -0.2444 -0.0918 0.08 Uiso 1 1 calc R . .
N7 N -0.00589(15) 0.3277(3) 0.4410(3) 0.0643(14) Uani 1 1 d U . .
H7 H 0.0038 0.3021 0.4794 0.077 Uiso 1 1 calc R B 1
N8 N -0.01669(14) 0.3437(3) 0.3158(2) 0.0550(12) Uani 1 1 d U . .
N9 N -0.00557(14) 0.3183(3) 0.2509(2) 0.0518(12) Uani 1 1 d U E .
N10 N 0.02065(15) 0.2662(3) 0.1335(3) 0.0577(13) Uani 1 1 d U . .
N11 N 0.03589(15) 0.2375(3) 0.0761(3) 0.0603(13) Uani 1 1 d U . .
N12 N 0.07839(14) 0.1581(3) 0.0455(3) 0.0654(14) Uani 1 1 d U . .
H12 H 0.0712 0.174 0.0004 0.079 Uiso 1 1 calc R . .
C1 C -0.2439(2) -0.1425(4) 0.1309(4) 0.0704(17) Uani 1 1 d U . .
C2 C -0.2298(2) -0.1497(4) 0.0581(3) 0.0640(16) Uani 1 1 d U C .
C3A C -0.2450(4) -0.0938(8) 0.0069(7) 0.065(3) Uani 0.577(5) 1 d PU C 1
C4A C -0.2449(4) -0.0741(8) -0.0654(7) 0.072(3) Uani 0.577(5) 1 d PU C 1
H4A H -0.2293 -0.0986 -0.0952 0.086 Uiso 0.577(5) 1 calc PR C 1
C5A C -0.2681(4) -0.0170(8) -0.0957(7) 0.087(3) Uani 0.577(5) 1 d PU C 1
H5A H -0.2684 -0.0045 -0.1465 0.105 Uiso 0.577(5) 1 calc PR C 1
C6A C -0.2901(4) 0.0208(8) -0.0534(8) 0.094(4) Uani 0.577(5) 1 d PU C 1
H6A H -0.3054 0.0585 -0.0763 0.113 Uiso 0.577(5) 1 calc PR C 1
C7A C -0.2912(4) 0.0063(8) 0.0219(7) 0.085(3) Uani 0.577(5) 1 d PU C 1
C8A C -0.3114(4) 0.0399(9) 0.0750(8) 0.104(4) Uani 0.577(5) 1 d PU C 1
H8A H -0.3275 0.0792 0.0595 0.125 Uiso 0.577(5) 1 calc PR C 1
C9A C -0.3084(4) 0.0181(8) 0.1449(8) 0.095(4) Uani 0.577(5) 1 d PU C 1
H9A H -0.3217 0.0442 0.178 0.115 Uiso 0.577(5) 1 calc PR C 1
C10A C -0.2870(4) -0.0408(7) 0.1728(7) 0.077(3) Uani 0.577(5) 1 d PU C 1
H10A H -0.2863 -0.0555 0.2231 0.093 Uiso 0.577(5) 1 calc PR C 1
C11A C -0.2667(4) -0.0772(7) 0.1255(6) 0.065(3) Uani 0.577(5) 1 d PU C 1
C12A C -0.2684(3) -0.0533(7) 0.0486(6) 0.066(3) Uani 0.577(5) 1 d PU C 1
C3B C -0.2611(6) -0.1232(10) -0.0014(10) 0.065(3) Uani 0.423(5) 1 d PU C 2
C4B C -0.2626(6) -0.1119(10) -0.0773(9) 0.070(4) Uani 0.423(5) 1 d PU C 2
H4B H -0.2433 -0.1251 -0.1043 0.084 Uiso 0.423(5) 1 calc PR C 2
C5B C -0.2945(6) -0.0799(11) -0.1116(9) 0.089(4) Uani 0.423(5) 1 d PU C 2
H5B H -0.2952 -0.07 -0.1631 0.107 Uiso 0.423(5) 1 calc PR C 2
C6B C -0.3254(6) -0.0609(12) -0.0796(10) 0.099(5) Uani 0.423(5) 1 d PU C 2
H6B H -0.3461 -0.0404 -0.1075 0.119 Uiso 0.423(5) 1 calc PR C 2
C7B C -0.3237(5) -0.0748(12) -0.0004(10) 0.091(4) Uani 0.423(5) 1 d PU C 2
C8B C -0.3505(6) -0.0614(13) 0.0434(11) 0.106(5) Uani 0.423(5) 1 d PU C 2
H8B H -0.373 -0.0427 0.0216 0.127 Uiso 0.423(5) 1 calc PR C 2
C9B C -0.3449(6) -0.0758(13) 0.1244(11) 0.105(5) Uani 0.423(5) 1 d PU C 2
H9B H -0.3636 -0.0646 0.1536 0.126 Uiso 0.423(5) 1 calc PR C 2
C10B C -0.3136(5) -0.1046(11) 0.1574(10) 0.083(4) Uani 0.423(5) 1 d PU C 2
H10B H -0.3104 -0.1139 0.2092 0.1 Uiso 0.423(5) 1 calc PR C 2
C11B C -0.2856(5) -0.1206(11) 0.1133(9) 0.072(3) Uani 0.423(5) 1 d PU C 2
C12B C -0.2904(5) -0.1049(10) 0.0346(9) 0.072(3) Uani 0.423(5) 1 d PU C 2
C13 C -0.22382(18) -0.2257(4) 0.2999(3) 0.0616(16) Uani 1 1 d U D .
C14A C -0.2556(7) -0.1639(12) 0.3926(12) 0.088(5) Uani 0.471(15) 1 d PDU D 1
H14A H -0.2793 -0.1638 0.3617 0.105 Uiso 0.471(15) 1 calc PR D 1
H14B H -0.2433 -0.1167 0.3834 0.105 Uiso 0.471(15) 1 calc PR D 1
C15A C -0.2618(6) -0.1672(13) 0.4742(9) 0.120(7) Uani 0.471(15) 1 d PDU D 1
H15A H -0.2734 -0.2143 0.4841 0.18 Uiso 0.471(15) 1 calc PR D 1
H15B H -0.2773 -0.1259 0.4854 0.18 Uiso 0.471(15) 1 calc PR D 1
H15C H -0.2386 -0.1636 0.5054 0.18 Uiso 0.471(15) 1 calc PR D 1
C14B C -0.2639(5) -0.1891(10) 0.3954(12) 0.091(5) Uani 0.529(15) 1 d PDU D 2
H14C H -0.273 -0.2156 0.4371 0.109 Uiso 0.529(15) 1 calc PR D 2
H14D H -0.2839 -0.1815 0.3553 0.109 Uiso 0.529(15) 1 calc PR D 2
C15B C -0.2455(5) -0.1166(11) 0.4200(11) 0.121(6) Uani 0.529(15) 1 d PDU D 2
H15D H -0.2227 -0.1273 0.4507 0.181 Uiso 0.529(15) 1 calc PR D 2
H15E H -0.2611 -0.0878 0.4487 0.181 Uiso 0.529(15) 1 calc PR D 2
H15F H -0.2406 -0.0881 0.3763 0.181 Uiso 0.529(15) 1 calc PR D 2
C16 C -0.16108(18) -0.2596(4) 0.0071(3) 0.0582(15) Uani 1 1 d U . .
C17 C -0.12151(19) -0.3332(4) -0.0677(4) 0.0671(17) Uani 1 1 d U . .
H17A H -0.1048 -0.3419 -0.0221 0.08 Uiso 1 1 calc R . .
H17B H -0.1071 -0.3174 -0.1072 0.08 Uiso 1 1 calc R . .
C18 C -0.1410(2) -0.4047(4) -0.0906(4) 0.081(2) Uani 1 1 d U . .
H18A H -0.1545 -0.4215 -0.0507 0.122 Uiso 1 1 calc R . .
H18B H -0.1234 -0.4427 -0.1003 0.122 Uiso 1 1 calc R . .
H18C H -0.1577 -0.3961 -0.1355 0.122 Uiso 1 1 calc R . .
C19 C -0.01727(17) 0.3501(3) 0.1880(3) 0.0506(13) Uani 1 1 d U . .
C20 C -0.00217(17) 0.3220(3) 0.1210(3) 0.0517(14) Uani 1 1 d U E .
C21 C -0.01576(18) 0.3696(3) 0.0581(3) 0.0558(15) Uani 1 1 d U . .
C22 C -0.0103(2) 0.3740(4) -0.0138(3) 0.0709(19) Uani 1 1 d U E .
H22 H 0.0047 0.3391 -0.0345 0.085 Uiso 1 1 calc R . .
C23 C -0.0274(2) 0.4314(4) -0.0578(4) 0.079(2) Uani 1 1 d U . .
H23 H -0.0238 0.4344 -0.1086 0.095 Uiso 1 1 calc R E .
C24 C -0.0489(2) 0.4826(4) -0.0298(4) 0.082(2) Uani 1 1 d U E .
H24A H -0.0597 0.5206 -0.0611 0.099 Uiso 1 1 calc R . .
C25 C -0.0556(2) 0.4802(4) 0.0467(3) 0.0677(17) Uani 1 1 d U . .
C26 C -0.0766(2) 0.5282(4) 0.0846(4) 0.079(2) Uani 1 1 d U E .
H26 H -0.089 0.568 0.0585 0.095 Uiso 1 1 calc R . .
C27 C -0.0796(2) 0.5191(4) 0.1586(4) 0.078(2) Uani 1 1 d U . .
H27 H -0.0947 0.5517 0.182 0.093 Uiso 1 1 calc R E .
C28 C -0.06084(18) 0.4627(4) 0.2007(4) 0.0659(17) Uani 1 1 d U E .
H28 H -0.0624 0.4587 0.2523 0.079 Uiso 1 1 calc R . .
C29 C -0.04028(17) 0.4136(3) 0.1658(3) 0.0536(14) Uani 1 1 d U E .
C30 C -0.03847(18) 0.4233(4) 0.0880(3) 0.0566(15) Uani 1 1 d U E .
C31 C 0.00308(18) 0.3104(3) 0.3736(3) 0.0550(15) Uani 1 1 d U E .
C32A C -0.0324(11) 0.390(2) 0.454(2) 0.081(6) Uani 0.48(4) 1 d PU E 1
H32A H -0.0527 0.3924 0.4135 0.097 Uiso 0.48(4) 1 calc PR E 1
H32B H -0.0202 0.4392 0.4581 0.097 Uiso 0.48(4) 1 calc PR E 1
C33A C -0.0459(10) 0.364(2) 0.5329(15) 0.121(8) Uani 0.48(4) 1 d PU E 1
H33A H -0.0473 0.3102 0.5346 0.181 Uiso 0.48(4) 1 calc PR E 1
H33B H -0.0698 0.3855 0.537 0.181 Uiso 0.48(4) 1 calc PR E 1
H33C H -0.0288 0.3822 0.574 0.181 Uiso 0.48(4) 1 calc PR E 1
C32B C -0.0373(10) 0.3705(17) 0.4511(19) 0.077(5) Uani 0.52(4) 1 d PU E 2
H32C H -0.0589 0.3384 0.448 0.093 Uiso 0.52(4) 1 calc PR E 2
H32D H -0.0413 0.4098 0.413 0.093 Uiso 0.52(4) 1 calc PR E 2
C33B C -0.0291(8) 0.4058(19) 0.5313(13) 0.111(8) Uani 0.52(4) 1 d PU E 2
H33D H -0.0281 0.3664 0.5686 0.167 Uiso 0.52(4) 1 calc PR E 2
H33E H -0.0482 0.441 0.5395 0.167 Uiso 0.52(4) 1 calc PR E 2
H33F H -0.0059 0.4317 0.5354 0.167 Uiso 0.52(4) 1 calc PR E 2
C34 C 0.06194(18) 0.1880(4) 0.1019(3) 0.0548(15) Uani 1 1 d U . .
C35 C 0.1066(2) 0.1024(5) 0.0536(4) 0.077(2) Uani 1 1 d U . .
H35A H 0.0991 0.0611 0.0842 0.093 Uiso 1 1 calc R . .
H35B H 0.1288 0.1245 0.0799 0.093 Uiso 1 1 calc R . .
C36 C 0.1147(3) 0.0726(5) -0.0187(4) 0.099(3) Uani 1 1 d U . .
H36A H 0.0933 0.0483 -0.0439 0.148 Uiso 1 1 calc R . .
H36B H 0.1344 0.0365 -0.0104 0.148 Uiso 1 1 calc R . .
H36C H 0.1219 0.1134 -0.0494 0.148 Uiso 1 1 calc R . .
N25 N -0.14551(15) -0.1424(3) 0.1971(3) 0.0558(12) Uani 1 1 d U . .
C101 C -0.15518(18) -0.0705(4) 0.1871(4) 0.0625(16) Uani 1 1 d U . .
H101 H -0.1797 -0.059 0.1715 0.075 Uiso 1 1 calc R . .
C102 C -0.13074(18) -0.0131(4) 0.1986(4) 0.0630(16) Uani 1 1 d U . .
H102 H -0.1386 0.0367 0.1906 0.076 Uiso 1 1 calc R . .
C103 C -0.09441(17) -0.0281(3) 0.2219(3) 0.0506(13) Uani 1 1 d U . .
C104 C -0.08518(18) -0.1029(3) 0.2358(3) 0.0581(15) Uani 1 1 d U . .
H104 H -0.0612 -0.1163 0.254 0.07 Uiso 1 1 calc R . .
C105 C -0.11165(18) -0.1568(4) 0.2227(3) 0.0579(15) Uani 1 1 d U . .
H105 H -0.105 -0.207 0.2326 0.069 Uiso 1 1 calc R . .
N26 N -0.01331(14) 0.1411(3) 0.2377(2) 0.0502(11) Uani 1 1 d U . .
C106 C -0.00638(18) 0.0716(3) 0.2181(3) 0.0578(15) Uani 1 1 d U . .
H106 H 0.0171 0.0602 0.2066 0.069 Uiso 1 1 calc R . .
C107 C -0.03196(17) 0.0151(3) 0.2138(3) 0.0573(15) Uani 1 1 d U . .
H107 H -0.0256 -0.0338 0.201 0.069 Uiso 1 1 calc R . .
C108 C -0.06685(17) 0.0306(3) 0.2282(3) 0.0509(13) Uani 1 1 d U . .
C109 C -0.07414(18) 0.1041(3) 0.2497(3) 0.0555(15) Uani 1 1 d U . .
H109 H -0.0974 0.1176 0.261 0.067 Uiso 1 1 calc R . .
C110 C -0.04673(19) 0.1556(3) 0.2540(3) 0.0586(15) Uani 1 1 d U . .
H110 H -0.0518 0.2045 0.2693 0.07 Uiso 1 1 calc R . .
Zn3 Zn -0.31605(2) 0.23367(5) -0.23832(4) 0.0682(3) Uani 1 1 d U . .
Zn4 Zn -0.52762(2) -0.21900(5) -0.26923(4) 0.0700(3) Uani 1 1 d U . .
S5 S -0.30762(6) 0.27607(11) -0.11492(10) 0.0802(6) Uani 1 1 d U . .
S6 S -0.35132(8) 0.31109(14) -0.32620(11) 0.1026(8) Uani 1 1 d U . .
S7 S -0.53783(6) -0.24197(13) -0.14501(11) 0.0896(7) Uani 1 1 d U . .
S8 S -0.57642(7) -0.16006(13) -0.34536(12) 0.0916(6) Uani 1 1 d U . .
N13 N -0.26150(19) 0.2124(4) -0.0114(3) 0.0895(18) Uani 1 1 d U . .
H13 H -0.2725 0.2413 0.0179 0.107 Uiso 1 1 calc R F 1
N14 N -0.25430(17) 0.1706(4) -0.1268(3) 0.0807(17) Uani 1 1 d U . .
N15 N -0.26718(16) 0.1779(3) -0.2005(3) 0.0741(15) Uani 1 1 d U H .
N16 N -0.29360(19) 0.2007(4) -0.3383(3) 0.0828(16) Uani 1 1 d U . .
N17 N -0.3082(2) 0.2172(4) -0.4056(3) 0.0919(19) Uani 1 1 d U . .
N18 N -0.3518(2) 0.2871(4) -0.4711(4) 0.097(2) Uani 1 1 d U . .
H18 H -0.3428 0.2674 -0.5092 0.117 Uiso 1 1 calc R . .
N19 N -0.4924(2) -0.3193(4) -0.0529(4) 0.096(2) Uani 1 1 d U . .
H19 H -0.5034 -0.2957 -0.0197 0.115 Uiso 1 1 calc R . .
N20 N -0.48288(17) -0.3392(3) -0.1736(3) 0.0780(16) Uani 1 1 d U . .
N21 N -0.49413(16) -0.3149(3) -0.2446(3) 0.0716(14) Uani 1 1 d U . .
N22 N -0.5200(2) -0.2663(4) -0.3756(4) 0.0858(17) Uani 1 1 d U . .
N23 N -0.5356(2) -0.2414(4) -0.4395(4) 0.0978(19) Uani 1 1 d U . .
N24 N -0.5785(2) -0.1680(5) -0.4925(4) 0.119(2) Uani 1 1 d DU . .
H24 H -0.567 -0.1812 -0.5299 0.143 Uiso 1 1 calc R G 1
C37 C -0.2514(2) 0.1417(4) -0.2501(4) 0.0773(19) Uani 1 1 d U . .
C38 C -0.2663(2) 0.1542(4) -0.3287(4) 0.0743(18) Uani 1 1 d U H .
C39 C -0.2451(2) 0.1078(4) -0.3744(4) 0.083(2) Uani 1 1 d U . .
C40 C -0.2449(3) 0.0952(5) -0.4484(4) 0.105(3) Uani 1 1 d U H .
H40 H -0.261 0.1213 -0.4837 0.126 Uiso 1 1 calc R . .
C41 C -0.2206(3) 0.0434(6) -0.4719(6) 0.128(3) Uani 1 1 d U . .
H41 H -0.2205 0.0346 -0.5234 0.153 Uiso 1 1 calc R H .
C42 C -0.1964(3) 0.0045(6) -0.4209(6) 0.122(3) Uani 1 1 d U H .
H42 H -0.1805 -0.0307 -0.4386 0.146 Uiso 1 1 calc R . .
C43 C -0.1952(3) 0.0165(5) -0.3445(5) 0.096(2) Uani 1 1 d U . .
C44 C -0.1731(3) -0.0198(5) -0.2870(6) 0.109(3) Uani 1 1 d U H .
H44 H -0.1566 -0.0569 -0.2984 0.131 Uiso 1 1 calc R . .
C45 C -0.1757(3) -0.0016(6) -0.2160(6) 0.114(3) Uani 1 1 d U . .
H45 H -0.1605 -0.0267 -0.1784 0.136 Uiso 1 1 calc R H .
C46 C -0.2000(2) 0.0536(5) -0.1936(5) 0.102(3) Uani 1 1 d U H .
H46 H -0.2006 0.0657 -0.1429 0.122 Uiso 1 1 calc R . .
C47 C -0.2222(2) 0.0880(5) -0.2488(4) 0.081(2) Uani 1 1 d U H .
C48 C -0.2199(2) 0.0687(4) -0.3232(4) 0.0775(19) Uani 1 1 d U H .
C49 C -0.2723(2) 0.2149(4) -0.0860(4) 0.0774(19) Uani 1 1 d U H .
C50A C -0.2330(3) 0.1645(6) 0.0217(5) 0.114(3) Uani 0.570(16) 1 d PDU H 1
H50A H -0.2103 0.1763 0.0013 0.137 Uiso 0.570(16) 1 calc PR H 1
H50B H -0.2392 0.1121 0.0102 0.137 Uiso 0.570(16) 1 calc PR H 1
C50B C -0.2330(3) 0.1645(6) 0.0217(5) 0.114(3) Uani 0.430(16) 1 d PDU H 2
H50C H -0.2223 0.1863 0.0693 0.137 Uiso 0.430(16) 1 calc PR H 2
H50D H -0.2139 0.1614 -0.0115 0.137 Uiso 0.430(16) 1 calc PR H 2
C51A C -0.2282(6) 0.1759(12) 0.1044(8) 0.150(8) Uani 0.570(16) 1 d PDU H 1
H51A H -0.2191 0.2261 0.1158 0.225 Uiso 0.570(16) 1 calc PR H 1
H51B H -0.2109 0.1395 0.1276 0.225 Uiso 0.570(16) 1 calc PR H 1
H51C H -0.2514 0.1695 0.1236 0.225 Uiso 0.570(16) 1 calc PR H 1
C51B C -0.2473(7) 0.0843(11) 0.0360(14) 0.145(8) Uani 0.430(16) 1 d PDU H 2
H51D H -0.2656 0.087 0.0702 0.218 Uiso 0.430(16) 1 calc PR H 2
H51E H -0.2272 0.0532 0.0577 0.218 Uiso 0.430(16) 1 calc PR H 2
H51F H -0.2578 0.0625 -0.011 0.218 Uiso 0.430(16) 1 calc PR H 2
C52 C -0.3355(3) 0.2695(4) -0.4015(5) 0.090(2) Uani 1 1 d U . .
C53 C -0.3829(3) 0.3361(6) -0.4865(5) 0.127(3) Uani 1 1 d U . .
H53A H -0.3794 0.3804 -0.4543 0.153 Uiso 1 1 calc R . .
H53B H -0.4047 0.31 -0.4746 0.153 Uiso 1 1 calc R . .
C54 C -0.3882(3) 0.3601(7) -0.5652(5) 0.149(4) Uani 1 1 d U . .
H54A H -0.3684 0.3929 -0.5751 0.223 Uiso 1 1 calc R . .
H54B H -0.4111 0.3868 -0.5751 0.223 Uiso 1 1 calc R . .
H54C H -0.3886 0.3165 -0.5975 0.223 Uiso 1 1 calc R . .
C55 C -0.4822(2) -0.3484(4) -0.2999(4) 0.0730(17) Uani 1 1 d U . .
C56 C -0.4970(2) -0.3234(4) -0.3753(4) 0.0821(19) Uani 1 1 d U . .
C57 C -0.4827(3) -0.3730(5) -0.4289(5) 0.109(3) Uani 1 1 d U . .
C58 C -0.4867(4) -0.3790(6) -0.5049(5) 0.150(4) Uani 1 1 d U . .
H58 H -0.5007 -0.3436 -0.5345 0.18 Uiso 1 1 calc R . .
C59 C -0.4706(5) -0.4356(7) -0.5371(7) 0.187(5) Uani 1 1 d U . .
H59 H -0.4746 -0.4403 -0.5895 0.224 Uiso 1 1 calc R . .
C60 C -0.4484(5) -0.4870(7) -0.4977(7) 0.200(5) Uani 1 1 d U . .
H60 H -0.4364 -0.524 -0.5227 0.24 Uiso 1 1 calc R . .
C61 C -0.4440(4) -0.4834(6) -0.4178(7) 0.174(4) Uani 1 1 d U . .
C62 C -0.4206(4) -0.5277(7) -0.3632(8) 0.188(4) Uani 1 1 d U . .
H62 H -0.406 -0.5656 -0.3803 0.226 Uiso 1 1 calc R . .
C63 C -0.4195(4) -0.5162(7) -0.2910(7) 0.167(4) Uani 1 1 d U . .
H63 H -0.4052 -0.5485 -0.2583 0.201 Uiso 1 1 calc R . .
C64 C -0.4386(3) -0.4575(5) -0.2595(6) 0.123(3) Uani 1 1 d U . .
H64 H -0.4374 -0.451 -0.2075 0.147 Uiso 1 1 calc R . .
C65 C -0.4588(2) -0.4114(5) -0.3080(5) 0.094(2) Uani 1 1 d U . .
C66 C -0.4606(3) -0.4236(5) -0.3860(5) 0.120(3) Uani 1 1 d U . .
C67 C -0.5023(2) -0.3032(5) -0.1260(4) 0.083(2) Uani 1 1 d U . .
C68 C -0.4648(3) -0.3732(6) -0.0267(5) 0.125(3) Uani 1 1 d DU . .
H68A H -0.4427 -0.3627 -0.0499 0.15 Uiso 1 1 calc R . .
H68B H -0.4732 -0.4235 -0.0423 0.15 Uiso 1 1 calc R . .
C69 C -0.4558(5) -0.3720(10) 0.0564(7) 0.243(8) Uani 1 1 d DU . .
H69A H -0.4586 -0.3214 0.0747 0.364 Uiso 1 1 calc R . .
H69B H -0.4309 -0.3883 0.0696 0.364 Uiso 1 1 calc R . .
H69C H -0.4721 -0.4054 0.0789 0.364 Uiso 1 1 calc R . .
C70 C -0.5627(2) -0.1916(5) -0.4271(5) 0.092(2) Uani 1 1 d U I .
C71A C -0.6121(6) -0.1233(14) -0.5153(19) 0.136(6) Uani 0.431(18) 1 d PDU I 1
H71A H -0.6279 -0.1192 -0.4755 0.163 Uiso 0.431(18) 1 calc PR I 1
H71B H -0.626 -0.1417 -0.5615 0.163 Uiso 0.431(18) 1 calc PR I 1
C71B C -0.6074(6) -0.1073(13) -0.4900(10) 0.125(6) Uani 0.569(18) 1 d PDU I 2
H3 H -0.598 -0.0673 -0.4559 0.15 Uiso 0.569(18) 1 calc PR I 2
H2 H -0.629 -0.1287 -0.4713 0.15 Uiso 0.569(18) 1 calc PR I 2
C72A C -0.5914(8) -0.0514(16) -0.5267(17) 0.166(9) Uani 0.431(18) 1 d PDU I 1
H72A H -0.5844 -0.0276 -0.4787 0.25 Uiso 0.431(18) 1 calc PR I 1
H72B H -0.6068 -0.0176 -0.5587 0.25 Uiso 0.431(18) 1 calc PR I 1
H72C H -0.5698 -0.063 -0.55 0.25 Uiso 0.431(18) 1 calc PR I 1
C72B C -0.6179(6) -0.0749(12) -0.5685(9) 0.136(7) Uani 0.569(18) 1 d PDU I 2
H72D H -0.6003 -0.0372 -0.5787 0.204 Uiso 0.569(18) 1 calc PR I 2
H72E H -0.6419 -0.0524 -0.5712 0.204 Uiso 0.569(18) 1 calc PR I 2
H72F H -0.6182 -0.1148 -0.6052 0.204 Uiso 0.569(18) 1 calc PR I 2
N27 N -0.35290(16) 0.1440(3) -0.2393(3) 0.0731(15) Uani 1 1 d U . .
C111 C -0.3879(2) 0.1594(5) -0.2428(6) 0.104(3) Uani 1 1 d U . .
H111 H -0.3949 0.21 -0.2416 0.125 Uiso 1 1 calc R . .
C112 C -0.4144(2) 0.1064(5) -0.2479(6) 0.103(3) Uani 1 1 d U . .
H112 H -0.439 0.1209 -0.2528 0.124 Uiso 1 1 calc R . .
C113 C -0.4052(2) 0.0308(4) -0.2459(4) 0.0724(17) Uani 1 1 d U . .
C114 C -0.3683(2) 0.0163(4) -0.2424(4) 0.0726(18) Uani 1 1 d U . .
H114 H -0.3601 -0.0335 -0.2424 0.087 Uiso 1 1 calc R . .
C115 C -0.3442(2) 0.0723(4) -0.2391(4) 0.0731(18) Uani 1 1 d U . .
H115 H -0.3194 0.0597 -0.2364 0.088 Uiso 1 1 calc R . .
N28 N -0.48672(18) -0.1379(3) -0.2607(3) 0.0732(14) Uani 1 1 d U . .
C116 C -0.4943(3) -0.0680(5) -0.2835(5) 0.100(2) Uani 1 1 d U . .
H116 H -0.5181 -0.0564 -0.3046 0.12 Uiso 1 1 calc R . .
C117 C -0.4682(2) -0.0121(5) -0.2770(5) 0.100(2) Uani 1 1 d U . .
H117 H -0.4748 0.0371 -0.2917 0.12 Uiso 1 1 calc R . .
C118 C -0.4333(2) -0.0274(4) -0.2498(4) 0.0697(17) Uani 1 1 d U . .
C119 C -0.4264(2) -0.0989(5) -0.2255(4) 0.089(2) Uani 1 1 d U . .
H119 H -0.4029 -0.1123 -0.2041 0.107 Uiso 1 1 calc R . .
C120 C -0.4543(3) -0.1524(5) -0.2325(5) 0.097(2) Uani 1 1 d U . .
H120 H -0.4488 -0.2014 -0.2156 0.116 Uiso 1 1 calc R . .
O300 O -0.2977(5) -0.0628(10) -0.3024(10) 0.171(6) Uiso 0.5 1 d PDU . .
C301 C -0.2711(5) -0.1122(11) -0.2967(9) 0.113(6) Uiso 0.5 1 d PDU . .
H30A H -0.2754 -0.1513 -0.2605 0.136 Uiso 0.5 1 calc PR . .
H30B H -0.2478 -0.0879 -0.2801 0.136 Uiso 0.5 1 calc PR . .
C302 C -0.2707(5) -0.1431(11) -0.3683(10) 0.128(6) Uiso 0.5 1 d PDU . .
H30C H -0.2817 -0.1932 -0.371 0.153 Uiso 0.5 1 calc PR . .
H30D H -0.2458 -0.1468 -0.3812 0.153 Uiso 0.5 1 calc PR . .
C303 C -0.2915(7) -0.0929(15) -0.4165(9) 0.185(9) Uiso 0.5 1 d PDU . .
H30E H -0.2758 -0.0563 -0.4377 0.222 Uiso 0.5 1 calc PR . .
H30F H -0.3057 -0.1199 -0.4575 0.222 Uiso 0.5 1 calc PR . .
C304 C -0.3146(6) -0.0574(13) -0.3703(12) 0.149(8) Uiso 0.5 1 d PDU . .
H30G H -0.3183 -0.0047 -0.3846 0.179 Uiso 0.5 1 calc PR . .
H30H H -0.3383 -0.0824 -0.374 0.179 Uiso 0.5 1 calc PR . .
O400 O -0.1319(7) 0.2992(18) 0.1890(14) 0.228(10) Uiso 0.42 1 d PDU . .
C401 C -0.1440(12) 0.2286(18) 0.178(2) 0.271(15) Uiso 0.42 1 d PDU . .
H40A H -0.1705 0.2272 0.167 0.326 Uiso 0.42 1 calc PR . .
H40B H -0.1367 0.1974 0.2222 0.326 Uiso 0.42 1 calc PR . .
C402 C -0.1269(13) 0.2048(16) 0.116(3) 0.274(15) Uiso 0.42 1 d PDU . .
H40C H -0.1059 0.1728 0.1321 0.329 Uiso 0.42 1 calc PR . .
H40D H -0.1439 0.1771 0.0804 0.329 Uiso 0.42 1 calc PR . .
C403 C -0.1158(11) 0.272(2) 0.0843(19) 0.237(14) Uiso 0.42 1 d PDU . .
H40E H -0.0893 0.2777 0.0926 0.284 Uiso 0.42 1 calc PR . .
H40F H -0.1237 0.2735 0.0304 0.284 Uiso 0.42 1 calc PR . .
C404 C -0.1329(9) 0.3276(14) 0.1213(18) 0.175(11) Uiso 0.42 1 d PDU . .
H40G H -0.1196 0.3751 0.1218 0.21 Uiso 0.42 1 calc PR . .
H40H H -0.158 0.3355 0.0985 0.21 Uiso 0.42 1 calc PR . .
O500 O -0.3475(7) -0.0366(15) -0.5593(13) 0.289(11) Uiso 0.5 1 d PDU . .
C501 C -0.3237(5) 0.0127(12) -0.5796(12) 0.260(13) Uiso 0.5 1 d PDU . .
H4 H -0.2987 -0.0009 -0.5606 0.312 Uiso 0.5 1 calc PR . .
H5 H -0.3289 0.0635 -0.5631 0.312 Uiso 0.5 1 calc PR . .
C502 C -0.3301(5) 0.0058(12) -0.6579(12) 0.234(12) Uiso 0.5 1 d PRDU . .
H8 H -0.3071 -0.002 -0.6786 0.281 Uiso 0.5 1 calc PR . .
H9 H -0.3414 0.0517 -0.6798 0.281 Uiso 0.5 1 calc PR . .
C503 C -0.3533(5) -0.0557(12) -0.6746(12) 0.252(13) Uiso 0.5 1 d PRDU . .
H50E H -0.3758 -0.0394 -0.7046 0.302 Uiso 0.5 1 calc PR . .
H50F H -0.3414 -0.0931 -0.7034 0.302 Uiso 0.5 1 calc PR . .
C504 C -0.3613(5) -0.0869(12) -0.6067(12) 0.249(13) Uiso 0.5 1 d PRDU . .
H50G H -0.3876 -0.0922 -0.6056 0.299 Uiso 0.5 1 calc PR . .
H50H H -0.3495 -0.1357 -0.5973 0.299 Uiso 0.5 1 calc PR . .
O600 O -0.2301(10) 0.128(3) 0.273(2) 0.446(16) Uiso 0.58 1 d PDU . .
C601 C -0.2282(13) 0.054(3) 0.281(3) 0.424(18) Uiso 0.58 1 d PDU . .
H60A H -0.236 0.0277 0.2338 0.509 Uiso 0.58 1 calc PR . .
H60B H -0.2424 0.0363 0.3199 0.509 Uiso 0.58 1 calc PR . .
C602 C -0.1905(14) 0.047(2) 0.302(3) 0.389(18) Uiso 0.58 1 d PDU . .
H60C H -0.1803 0.0099 0.2698 0.467 Uiso 0.58 1 calc PR . .
H60D H -0.186 0.0289 0.3539 0.467 Uiso 0.58 1 calc PR . .
C603 C -0.1741(9) 0.117(3) 0.295(2) 0.339(17) Uiso 0.58 1 d PDU . .
H60E H -0.1698 0.1281 0.2437 0.406 Uiso 0.58 1 calc PR . .
H60F H -0.1515 0.1227 0.3291 0.406 Uiso 0.58 1 calc PR . .
C604 C -0.2035(16) 0.160(2) 0.319(3) 0.407(18) Uiso 0.58 1 d PDU . .
H60G H -0.2064 0.1525 0.3714 0.488 Uiso 0.58 1 calc PR . .
H60H H -0.2012 0.2138 0.3083 0.488 Uiso 0.58 1 calc PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.002 0.002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N -0.0031 0.0041 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1229 0.1518 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.1808 1.7087 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0041 0.0076 '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
N3 Zn1 N25 96.1(2) . . ?
N3 Zn1 N4 75.64(19) . . ?
N25 Zn1 N4 97.22(19) . . ?
N3 Zn1 S1 79.82(14) . . ?
N25 Zn1 S1 103.46(13) . . ?
N4 Zn1 S1 149.34(15) . . ?
N3 Zn1 S2 150.59(14) . . ?
N25 Zn1 S2 102.63(15) . . ?
N4 Zn1 S2 79.67(15) . . ?
S1 Zn1 S2 116.70(7) . . ?
N26 Zn2 N10 101.19(18) . . ?
N26 Zn2 N9 97.71(19) . . ?
N10 Zn2 N9 75.06(18) . . ?
N26 Zn2 S3 105.59(13) . . ?
N10 Zn2 S3 144.77(14) . . ?
N9 Zn2 S3 79.00(13) . . ?
N26 Zn2 S4 103.17(14) . . ?
N10 Zn2 S4 79.53(15) . . ?
N9 Zn2 S4 149.72(13) . . ?
S3 Zn2 S4 115.31(6) . . ?
C13 S1 Zn1 95.3(2) . . ?
C16 S2 Zn1 96.0(2) . . ?
C31 S3 Zn2 95.2(2) . . ?
C34 S4 Zn2 95.2(2) . . ?
C13 N1 C14B 126.8(11) . . ?
C13 N1 C14A 117.6(10) . . ?
C14B N1 C14A 21.5(12) . . ?
C13 N2 N3 110.2(5) . . ?
C1 N3 N2 120.4(6) . . ?
C1 N3 Zn1 115.3(4) . . ?
N2 N3 Zn1 124.0(4) . . ?
C2 N4 N5 120.4(5) . . ?
C2 N4 Zn1 115.2(4) . . ?
N5 N4 Zn1 124.3(4) . . ?
N4 N5 C16 110.7(5) . . ?
C16 N6 C17 128.7(6) . . ?
C31 N7 C32B 122.5(15) . . ?
C31 N7 C32A 122.8(15) . . ?
C32B N7 C32A 15(3) . . ?
C31 N8 N9 109.0(5) . . ?
C19 N9 N8 120.0(5) . . ?
C19 N9 Zn2 116.2(4) . . ?
N8 N9 Zn2 123.7(4) . . ?
C20 N10 N11 118.9(5) . . ?
C20 N10 Zn2 116.8(4) . . ?
N11 N10 Zn2 124.2(4) . . ?
N10 N11 C34 109.6(5) . . ?
C34 N12 C35 125.6(5) . . ?
N3 C1 C11A 133.3(7) . . ?
N3 C1 C2 118.2(6) . . ?
C11A C1 C2 106.1(7) . . ?
N3 C1 C11B 128.4(8) . . ?
C11A C1 C11B 40.3(7) . . ?
C2 C1 C11B 106.4(7) . . ?
N4 C2 C3A 132.7(8) . . ?
N4 C2 C1 114.6(6) . . ?
C3A C2 C1 111.0(7) . . ?
N4 C2 C3B 135.7(8) . . ?
C3A C2 C3B 30.4(7) . . ?
C1 C2 C3B 105.9(8) . . ?
C4A C3A C12A 116.9(12) . . ?
C4A C3A C2 139.3(12) . . ?
C12A C3A C2 103.6(10) . . ?
C3A C4A C5A 119.6(12) . . ?
C6A C5A C4A 121.6(12) . . ?
C5A C6A C7A 122.9(13) . . ?
C6A C7A C12A 113.0(12) . . ?
C6A C7A C8A 131.2(13) . . ?
C12A C7A C8A 115.7(11) . . ?
C9A C8A C7A 122.1(13) . . ?
C8A C9A C10A 123.9(13) . . ?
C11A C10A C9A 118.1(12) . . ?
C10A C11A C1 134.9(11) . . ?
C10A C11A C12A 119.6(11) . . ?
C1 C11A C12A 105.3(9) . . ?
C7A C12A C3A 125.9(11) . . ?
C7A C12A C11A 120.5(11) . . ?
C3A C12A C11A 113.6(11) . . ?
C12B C3B C4B 119.6(17) . . ?
C12B C3B C2 108.3(14) . . ?
C4B C3B C2 132.0(16) . . ?
C3B C4B C5B 115.8(17) . . ?
C6B C5B C4B 128.1(16) . . ?
C5B C6B C7B 115.4(17) . . ?
C8B C7B C12B 117.5(16) . . ?
C8B C7B C6B 126.4(18) . . ?
C12B C7B C6B 116.0(16) . . ?
C7B C8B C9B 121.1(18) . . ?
C10B C9B C8B 121.4(18) . . ?
C9B C10B C11B 118.9(17) . . ?
C10B C11B C12B 120.2(16) . . ?
C10B C11B C1 134.4(14) . . ?
C12B C11B C1 104.5(13) . . ?
C3B C12B C7B 125.0(16) . . ?
C3B C12B C11B 114.1(16) . . ?
C7B C12B C11B 120.8(15) . . ?
N2 C13 N1 116.1(6) . . ?
N2 C13 S1 128.1(5) . . ?
N1 C13 S1 115.8(5) . . ?
N1 C14A C15A 113.5(16) . . ?
N1 C14B C15B 99.1(13) . . ?
N6 C16 N5 112.0(5) . . ?
N6 C16 S2 120.0(5) . . ?
N5 C16 S2 128.0(5) . . ?
N6 C17 C18 111.7(6) . . ?
N9 C19 C29 135.3(5) . . ?
N9 C19 C20 116.5(6) . . ?
C29 C19 C20 107.9(5) . . ?
N10 C20 C21 137.2(5) . . ?
N10 C20 C19 114.7(5) . . ?
C21 C20 C19 108.0(5) . . ?
C22 C21 C30 119.4(6) . . ?
C22 C21 C20 135.2(6) . . ?
C30 C21 C20 105.3(5) . . ?
C21 C22 C23 118.7(6) . . ?
C24 C23 C22 122.1(6) . . ?
C23 C24 C25 121.2(6) . . ?
C30 C25 C26 116.2(6) . . ?
C30 C25 C24 115.1(6) . . ?
C26 C25 C24 128.7(6) . . ?
C27 C26 C25 121.5(7) . . ?
C26 C27 C28 121.7(6) . . ?
C29 C28 C27 119.0(6) . . ?
C28 C29 C30 118.0(6) . . ?
C28 C29 C19 136.1(6) . . ?
C30 C29 C19 105.9(5) . . ?
C25 C30 C21 123.5(5) . . ?
C25 C30 C29 123.5(6) . . ?
C21 C30 C29 112.9(5) . . ?
N7 C31 N8 115.6(6) . . ?
N7 C31 S3 116.2(5) . . ?
N8 C31 S3 128.0(4) . . ?
N7 C32A C33A 101(3) . . ?
N7 C32B C33B 105(3) . . ?
N11 C34 N12 111.5(5) . . ?
N11 C34 S4 129.5(4) . . ?
N12 C34 S4 119.0(5) . . ?
N12 C35 C36 112.5(6) . . ?
C105 N25 C101 117.7(6) . . ?
C105 N25 Zn1 117.9(4) . . ?
C101 N25 Zn1 124.2(5) . . ?
N25 C101 C102 122.4(6) . . ?
C101 C102 C103 120.2(6) . . ?
C102 C103 C104 116.6(6) . . ?
C102 C103 C108 122.0(6) . . ?
C104 C103 C108 121.3(6) . . ?
C105 C104 C103 119.0(6) . . ?
N25 C105 C104 123.9(6) . . ?
C106 N26 C110 117.2(5) . . ?
C106 N26 Zn2 119.8(4) . . ?
C110 N26 Zn2 123.0(4) . . ?
N26 C106 C107 123.1(6) . . ?
C108 C107 C106 119.8(6) . . ?
C107 C108 C109 117.1(6) . . ?
C107 C108 C103 120.4(5) . . ?
C109 C108 C103 122.5(6) . . ?
C110 C109 C108 118.6(6) . . ?
N26 C110 C109 124.1(6) . . ?
N27 Zn3 N15 100.1(2) . . ?
N27 Zn3 N16 95.7(2) . . ?
N15 Zn3 N16 74.9(2) . . ?
N27 Zn3 S5 105.60(16) . . ?
N15 Zn3 S5 80.34(16) . . ?
N16 Zn3 S5 149.8(2) . . ?
N27 Zn3 S6 97.59(19) . . ?
N15 Zn3 S6 151.01(16) . . ?
N16 Zn3 S6 80.7(2) . . ?
S5 Zn3 S6 116.58(8) . . ?
N28 Zn4 N21 98.2(2) . . ?
N28 Zn4 N22 99.6(2) . . ?
N21 Zn4 N22 74.6(2) . . ?
N28 Zn4 S7 104.36(17) . . ?
N21 Zn4 S7 79.43(16) . . ?
N22 Zn4 S7 146.74(19) . . ?
N28 Zn4 S8 103.32(18) . . ?
N21 Zn4 S8 149.21(17) . . ?
N22 Zn4 S8 80.2(2) . . ?
S7 Zn4 S8 115.42(8) . . ?
C49 S5 Zn3 95.3(2) . . ?
C52 S6 Zn3 93.6(3) . . ?
C67 S7 Zn4 95.5(3) . . ?
C70 S8 Zn4 93.9(3) . . ?
C49 N13 C50A 123.3(7) . . ?
C49 N14 N15 110.2(6) . . ?
C37 N15 N14 119.3(6) . . ?
C37 N15 Zn3 116.9(5) . . ?
N14 N15 Zn3 123.3(4) . . ?
N17 N16 C38 119.7(6) . . ?
N17 N16 Zn3 124.0(6) . . ?
C38 N16 Zn3 115.7(5) . . ?
N16 N17 C52 109.1(6) . . ?
C52 N18 C53 125.0(7) . . ?
C67 N19 C68 124.1(7) . . ?
C67 N20 N21 108.5(6) . . ?
C55 N21 N20 118.8(6) . . ?
C55 N21 Zn4 117.3(5) . . ?
N20 N21 Zn4 123.7(4) . . ?
N23 N22 C56 118.8(7) . . ?
N23 N22 Zn4 124.3(6) . . ?
C56 N22 Zn4 116.8(5) . . ?
N22 N23 C70 109.4(7) . . ?
C70 N24 C71A 133.1(16) . . ?
C70 N24 C71B 116.1(10) . . ?
C71A N24 C71B 20.8(15) . . ?
N15 C37 C47 135.8(7) . . ?
N15 C37 C38 116.0(7) . . ?
C47 C37 C38 108.1(6) . . ?
N16 C38 C39 138.3(7) . . ?
N16 C38 C37 114.8(6) . . ?
C39 C38 C37 106.9(7) . . ?
C40 C39 C48 118.7(7) . . ?
C40 C39 C38 135.7(8) . . ?
C48 C39 C38 105.7(6) . . ?
C39 C40 C41 119.3(9) . . ?
C42 C41 C40 121.4(9) . . ?
C43 C42 C41 121.4(8) . . ?
C42 C43 C48 115.5(9) . . ?
C42 C43 C44 127.5(9) . . ?
C48 C43 C44 116.9(8) . . ?
C45 C44 C43 119.7(8) . . ?
C44 C45 C46 124.0(9) . . ?
C47 C46 C45 117.0(8) . . ?
C46 C47 C48 119.4(7) . . ?
C46 C47 C37 134.4(7) . . ?
C48 C47 C37 106.1(7) . . ?
C43 C48 C47 123.1(8) . . ?
C43 C48 C39 123.7(7) . . ?
C47 C48 C39 113.2(7) . . ?
N14 C49 N13 115.2(7) . . ?
N14 C49 S5 128.6(6) . . ?
N13 C49 S5 116.2(6) . . ?
N13 C50A C51A 109.2(10) . . ?
N18 C52 N17 110.8(7) . . ?
N18 C52 S6 118.2(6) . . ?
N17 C52 S6 131.0(7) . . ?
N18 C53 C54 112.0(9) . . ?
N21 C55 C65 135.2(8) . . ?
N21 C55 C56 116.7(7) . . ?
C65 C55 C56 107.9(7) . . ?
N22 C56 C57 138.4(8) . . ?
N22 C56 C55 113.9(7) . . ?
C57 C56 C55 107.6(7) . . ?
C58 C57 C66 119.6(9) . . ?
C58 C57 C56 135.1(10) . . ?
C66 C57 C56 105.2(7) . . ?
C59 C58 C57 119.5(12) . . ?
C58 C59 C60 123.3(12) . . ?
C59 C60 C61 118.8(11) . . ?
C66 C61 C60 116.5(11) . . ?
C66 C61 C62 113.2(11) . . ?
C60 C61 C62 129.8(11) . . ?
C63 C62 C61 121.9(10) . . ?
C62 C63 C64 123.5(11) . . ?
C65 C64 C63 117.0(10) . . ?
C64 C65 C66 120.2(8) . . ?
C64 C65 C55 134.5(8) . . ?
C66 C65 C55 105.2(8) . . ?
C61 C66 C57 122.0(10) . . ?
C61 C66 C65 123.8(10) . . ?
C57 C66 C65 114.1(7) . . ?
N20 C67 N19 114.4(7) . . ?
N20 C67 S7 129.2(6) . . ?
N19 C67 S7 116.3(6) . . ?
N19 C68 C69 112.6(9) . . ?
N24 C70 N23 108.5(8) . . ?
N24 C70 S8 121.1(8) . . ?
N23 C70 S8 130.4(7) . . ?
N24 C71A C72A 94.1(18) . . ?
N24 C71B C72B 110.1(15) . . ?
C111 N27 C115 116.2(7) . . ?
C111 N27 Zn3 118.4(5) . . ?
C115 N27 Zn3 125.4(5) . . ?
N27 C111 C112 123.8(8) . . ?
C111 C112 C113 120.2(8) . . ?
C114 C113 C112 114.7(7) . . ?
C114 C113 C118 124.1(7) . . ?
C112 C113 C118 121.2(7) . . ?
C115 C114 C113 120.9(7) . . ?
N27 C115 C114 124.2(7) . . ?
C120 N28 C116 117.9(7) . . ?
C120 N28 Zn4 122.0(5) . . ?
C116 N28 Zn4 120.1(6) . . ?
N28 C116 C117 122.0(8) . . ?
C118 C117 C116 120.7(8) . . ?
C117 C118 C119 116.1(8) . . ?
C117 C118 C113 121.0(7) . . ?
C119 C118 C113 122.9(7) . . ?
C118 C119 C120 120.0(8) . . ?
N28 C120 C119 123.2(8) . . ?
C304 O300 C301 113.0(15) . . ?
O300 C301 C302 106.2(12) . . ?
C301 C302 C303 104.6(10) . . ?
C304 C303 C302 104.3(10) . . ?
O300 C304 C303 105.3(12) . . ?
C404 O400 C401 104.7(15) . . ?
O400 C401 C402 102.9(14) . . ?
C403 C402 C401 104.1(9) . . ?
C404 C403 C402 104.0(10) . . ?
O400 C404 C403 101.9(15) . . ?
C504 O500 C501 119.9(15) . . ?
O500 C501 C502 100.4(8) . . ?
C501 C502 C503 108 . . ?
C504 C503 C502 108 . . ?
O500 C504 C503 101.0(8) . . ?
C601 O600 C604 110(2) . . ?
O600 C601 C602 99.4(16) . . ?
C601 C602 C603 108.4(18) . . ?
C602 C603 C604 96.0(18) . . ?
O600 C604 C603 97(2) . . ?
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 N3 2.119(5) . ?
Zn1 N25 2.130(5) . ?
Zn1 N4 2.174(5) . ?
Zn1 S1 2.3759(16) . ?
Zn1 S2 2.3949(18) . ?
Zn2 N26 2.110(5) . ?
Zn2 N10 2.155(5) . ?
Zn2 N9 2.157(5) . ?
Zn2 S3 2.3730(16) . ?
Zn2 S4 2.3935(18) . ?
S1 C13 1.754(7) . ?
S2 C16 1.741(7) . ?
S3 C31 1.755(7) . ?
S4 C34 1.728(6) . ?
N1 C13 1.347(8) . ?
N1 C14B 1.463(15) . ?
N1 C14A 1.508(16) . ?
N2 C13 1.333(8) . ?
N2 N3 1.375(7) . ?
N3 C1 1.283(8) . ?
N4 C2 1.292(8) . ?
N4 N5 1.340(7) . ?
N5 C16 1.382(8) . ?
N6 C16 1.325(8) . ?
N6 C17 1.453(8) . ?
N7 C31 1.345(7) . ?
N7 C32B 1.43(4) . ?
N7 C32A 1.54(4) . ?
N8 C31 1.352(8) . ?
N8 N9 1.375(6) . ?
N9 C19 1.308(7) . ?
N10 C20 1.322(8) . ?
N10 N11 1.349(7) . ?
N11 C34 1.363(8) . ?
N12 C34 1.368(7) . ?
N12 C35 1.452(8) . ?
C1 C11A 1.449(13) . ?
C1 C2 1.489(9) . ?
C1 C11B 1.601(19) . ?
C2 C3A 1.443(15) . ?
C2 C3B 1.57(2) . ?
C3A C4A 1.362(17) . ?
C3A C12A 1.423(17) . ?
C4A C5A 1.415(18) . ?
C5A C6A 1.374(18) . ?
C6A C7A 1.399(17) . ?
C7A C12A 1.421(16) . ?
C7A C8A 1.429(18) . ?
C8A C9A 1.324(18) . ?
C9A C10A 1.389(17) . ?
C10A C11A 1.378(16) . ?
C11A C12A 1.458(16) . ?
C3B C12B 1.38(2) . ?
C3B C4B 1.39(2) . ?
C4B C5B 1.40(2) . ?
C5B C6B 1.40(3) . ?
C6B C7B 1.45(2) . ?
C7B C8B 1.38(2) . ?
C7B C12B 1.44(2) . ?
C8B C9B 1.48(3) . ?
C9B C10B 1.35(2) . ?
C10B C11B 1.42(2) . ?
C11B C12B 1.45(2) . ?
C14A C15A 1.530(17) . ?
C14B C15B 1.521(17) . ?
C17 C18 1.515(10) . ?
C19 C29 1.460(8) . ?
C19 C20 1.491(8) . ?
C20 C21 1.472(8) . ?
C21 C22 1.350(8) . ?
C21 C30 1.436(8) . ?
C22 C23 1.415(9) . ?
C23 C24 1.363(10) . ?
C24 C25 1.443(9) . ?
C25 C30 1.382(9) . ?
C25 C26 1.403(9) . ?
C26 C27 1.373(10) . ?
C27 C28 1.408(9) . ?
C28 C29 1.376(8) . ?
C29 C30 1.436(8) . ?
C32A C33A 1.65(5) . ?
C32B C33B 1.59(4) . ?
C35 C36 1.484(9) . ?
N25 C105 1.322(8) . ?
N25 C101 1.353(8) . ?
C101 C102 1.379(9) . ?
C102 C103 1.401(9) . ?
C103 C104 1.407(8) . ?
C103 C108 1.472(8) . ?
C104 C105 1.387(9) . ?
N26 C106 1.336(7) . ?
N26 C110 1.343(8) . ?
C106 C107 1.393(8) . ?
C107 C108 1.388(8) . ?
C108 C109 1.418(8) . ?
C109 C110 1.378(8) . ?
Zn3 N27 2.122(6) . ?
Zn3 N15 2.128(6) . ?
Zn3 N16 2.173(6) . ?
Zn3 S5 2.356(2) . ?
Zn3 S6 2.396(2) . ?
Zn4 N28 2.108(6) . ?
Zn4 N21 2.150(6) . ?
Zn4 N22 2.164(7) . ?
Zn4 S7 2.372(2) . ?
Zn4 S8 2.404(3) . ?
S5 C49 1.754(8) . ?
S6 C52 1.727(8) . ?
S7 C67 1.731(9) . ?
S8 C70 1.726(9) . ?
N13 C49 1.370(9) . ?
N13 C50A 1.445(11) . ?
N14 C49 1.326(9) . ?
N14 N15 1.376(8) . ?
N15 C37 1.309(8) . ?
N16 N17 1.314(9) . ?
N16 C38 1.317(9) . ?
N17 C52 1.398(10) . ?
N18 C52 1.375(11) . ?
N18 C53 1.461(12) . ?
N19 C67 1.367(10) . ?
N19 C68 1.456(11) . ?
N20 C67 1.358(9) . ?
N20 N21 1.382(8) . ?
N21 C55 1.297(8) . ?
N22 N23 1.316(9) . ?
N22 C56 1.340(10) . ?
N23 C70 1.392(11) . ?
N24 C70 1.333(10) . ?
N24 C71A 1.509(18) . ?
N24 C71B 1.542(16) . ?
C37 C47 1.458(10) . ?
C37 C38 1.488(10) . ?
C38 C39 1.474(10) . ?
C39 C40 1.367(10) . ?
C39 C48 1.429(10) . ?
C40 C41 1.404(12) . ?
C41 C42 1.405(14) . ?
C42 C43 1.401(12) . ?
C43 C48 1.406(10) . ?
C43 C44 1.414(12) . ?
C44 C45 1.348(13) . ?
C45 C46 1.439(12) . ?
C46 C47 1.373(11) . ?
C47 C48 1.411(10) . ?
C50A C51A 1.507(14) . ?
C53 C54 1.486(12) . ?
C55 C65 1.452(10) . ?
C55 C56 1.488(11) . ?
C56 C57 1.469(11) . ?
C57 C58 1.376(12) . ?
C57 C66 1.404(13) . ?
C58 C59 1.354(14) . ?
C59 C60 1.385(18) . ?
C60 C61 1.444(17) . ?
C61 C66 1.402(12) . ?
C61 C62 1.478(17) . ?
C62 C63 1.325(17) . ?
C63 C64 1.433(13) . ?
C64 C65 1.371(12) . ?
C65 C66 1.428(12) . ?
C68 C69 1.509(12) . ?
C71A C72A 1.537(19) . ?
C71B C72B 1.549(16) . ?
N27 C111 1.332(10) . ?
N27 C115 1.334(9) . ?
C111 C112 1.372(11) . ?
C112 C113 1.405(10) . ?
C113 C114 1.401(10) . ?
C113 C118 1.480(10) . ?
C114 C115 1.350(10) . ?
N28 C120 1.285(10) . ?
N28 C116 1.345(9) . ?
C116 C117 1.398(11) . ?
C117 C118 1.368(10) . ?
C118 C119 1.377(10) . ?
C119 C120 1.416(11) . ?
O300 C304 1.323(14) . ?
O300 C301 1.331(13) . ?
C301 C302 1.418(14) . ?
C302 C303 1.426(16) . ?
C303 C304 1.425(14) . ?
O400 C404 1.330(12) . ?
O400 C401 1.358(13) . ?
C401 C402 1.428(16) . ?
C402 C403 1.426(13) . ?
C403 C404 1.402(15) . ?
O500 C504 1.315(14) . ?
O500 C501 1.340(14) . ?
C501 C502 1.4199 . ?
C502 C503 1.4201 . ?
C503 C504 1.4201 . ?
O600 C601 1.338(16) . ?
O600 C604 1.354(17) . ?
C601 C602 1.421(16) . ?
C602 C603 1.424(17) . ?
C603 C604 1.450(16) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Zn1 S1 C13 -11.3(3) . . . . ?
N25 Zn1 S1 C13 82.7(3) . . . . ?
N4 Zn1 S1 C13 -48.4(4) . . . . ?
S2 Zn1 S1 C13 -165.5(2) . . . . ?
N3 Zn1 S2 C16 40.9(4) . . . . ?
N25 Zn1 S2 C16 -87.5(3) . . . . ?
N4 Zn1 S2 C16 7.7(3) . . . . ?
S1 Zn1 S2 C16 160.2(2) . . . . ?
N26 Zn2 S3 C31 -78.9(3) . . . . ?
N10 Zn2 S3 C31 59.2(3) . . . . ?
N9 Zn2 S3 C31 16.1(2) . . . . ?
S4 Zn2 S3 C31 167.9(2) . . . . ?
N26 Zn2 S4 C34 90.1(3) . . . . ?
N10 Zn2 S4 C34 -9.1(3) . . . . ?
N9 Zn2 S4 C34 -42.3(4) . . . . ?
S3 Zn2 S4 C34 -155.4(2) . . . . ?
C13 N2 N3 C1 173.8(7) . . . . ?
C13 N2 N3 Zn1 -13.2(8) . . . . ?
N25 Zn1 N3 C1 86.9(5) . . . . ?
N4 Zn1 N3 C1 -9.0(5) . . . . ?
S1 Zn1 N3 C1 -170.5(5) . . . . ?
S2 Zn1 N3 C1 -42.8(7) . . . . ?
N25 Zn1 N3 N2 -86.4(5) . . . . ?
N4 Zn1 N3 N2 177.7(5) . . . . ?
S1 Zn1 N3 N2 16.2(5) . . . . ?
S2 Zn1 N3 N2 143.9(4) . . . . ?
N3 Zn1 N4 C2 8.3(5) . . . . ?
N25 Zn1 N4 C2 -86.3(5) . . . . ?
S1 Zn1 N4 C2 46.1(6) . . . . ?
S2 Zn1 N4 C2 172.2(5) . . . . ?
N3 Zn1 N4 N5 -175.3(5) . . . . ?
N25 Zn1 N4 N5 90.2(5) . . . . ?
S1 Zn1 N4 N5 -137.5(4) . . . . ?
S2 Zn1 N4 N5 -11.4(4) . . . . ?
C2 N4 N5 C16 -174.2(6) . . . . ?
Zn1 N4 N5 C16 9.5(7) . . . . ?
C31 N8 N9 C19 -170.4(5) . . . . ?
C31 N8 N9 Zn2 14.2(6) . . . . ?
N26 Zn2 N9 C19 -91.8(4) . . . . ?
N10 Zn2 N9 C19 7.8(4) . . . . ?
S3 Zn2 N9 C19 163.8(4) . . . . ?
S4 Zn2 N9 C19 41.7(6) . . . . ?
N26 Zn2 N9 N8 83.7(4) . . . . ?
N10 Zn2 N9 N8 -176.7(5) . . . . ?
S3 Zn2 N9 N8 -20.7(4) . . . . ?
S4 Zn2 N9 N8 -142.8(3) . . . . ?
N26 Zn2 N10 C20 88.3(5) . . . . ?
N9 Zn2 N10 C20 -6.8(4) . . . . ?
S3 Zn2 N10 C20 -50.7(6) . . . . ?
S4 Zn2 N10 C20 -170.2(5) . . . . ?
N26 Zn2 N10 N11 -86.9(5) . . . . ?
N9 Zn2 N10 N11 178.0(5) . . . . ?
S3 Zn2 N10 N11 134.0(4) . . . . ?
S4 Zn2 N10 N11 14.6(4) . . . . ?
C20 N10 N11 C34 171.8(5) . . . . ?
Zn2 N10 N11 C34 -13.0(7) . . . . ?
N2 N3 C1 C11A 22.7(14) . . . . ?
Zn1 N3 C1 C11A -150.9(10) . . . . ?
N2 N3 C1 C2 -177.6(6) . . . . ?
Zn1 N3 C1 C2 8.9(9) . . . . ?
N2 N3 C1 C11B -31.1(14) . . . . ?
Zn1 N3 C1 C11B 155.3(10) . . . . ?
N5 N4 C2 C3A -19.6(14) . . . . ?
Zn1 N4 C2 C3A 157.0(10) . . . . ?
N5 N4 C2 C1 177.0(6) . . . . ?
Zn1 N4 C2 C1 -6.4(8) . . . . ?
N5 N4 C2 C3B 23.1(15) . . . . ?
Zn1 N4 C2 C3B -160.3(12) . . . . ?
N3 C1 C2 N4 -1.5(10) . . . . ?
C11A C1 C2 N4 163.3(8) . . . . ?
C11B C1 C2 N4 -154.7(9) . . . . ?
N3 C1 C2 C3A -168.5(9) . . . . ?
C11A C1 C2 C3A -3.7(11) . . . . ?
C11B C1 C2 C3A 38.3(12) . . . . ?
N3 C1 C2 C3B 159.8(9) . . . . ?
C11A C1 C2 C3B -35.4(11) . . . . ?
C11B C1 C2 C3B 6.7(12) . . . . ?
N4 C2 C3A C4A 21(3) . . . . ?
C1 C2 C3A C4A -175.1(17) . . . . ?
C3B C2 C3A C4A -89(3) . . . . ?
N4 C2 C3A C12A -164.1(9) . . . . ?
C1 C2 C3A C12A -0.2(13) . . . . ?
C3B C2 C3A C12A 85(2) . . . . ?
C12A C3A C4A C5A -2(2) . . . . ?
C2 C3A C4A C5A 172.7(16) . . . . ?
C3A C4A C5A C6A 2(2) . . . . ?
C4A C5A C6A C7A 0(3) . . . . ?
C5A C6A C7A C12A -3(2) . . . . ?
C5A C6A C7A C8A 178.6(17) . . . . ?
C6A C7A C8A C9A -179.6(19) . . . . ?
C12A C7A C8A C9A 2(2) . . . . ?
C7A C8A C9A C10A -3(3) . . . . ?
C8A C9A C10A C11A 2(3) . . . . ?
C9A C10A C11A C1 -174.2(15) . . . . ?
C9A C10A C11A C12A 0(2) . . . . ?
N3 C1 C11A C10A -18(2) . . . . ?
C2 C1 C11A C10A -179.4(15) . . . . ?
C11B C1 C11A C10A 84.2(19) . . . . ?
N3 C1 C11A C12A 167.4(10) . . . . ?
C2 C1 C11A C12A 5.9(12) . . . . ?
C11B C1 C11A C12A -90.5(15) . . . . ?
C6A C7A C12A C3A 3(2) . . . . ?
C8A C7A C12A C3A -178.2(14) . . . . ?
C6A C7A C12A C11A -178.6(14) . . . . ?
C8A C7A C12A C11A 1(2) . . . . ?
C4A C3A C12A C7A -1(2) . . . . ?
C2 C3A C12A C7A -176.9(13) . . . . ?
C4A C3A C12A C11A -179.5(13) . . . . ?
C2 C3A C12A C11A 4.3(15) . . . . ?
C10A C11A C12A C7A -1(2) . . . . ?
C1 C11A C12A C7A 174.5(12) . . . . ?
C10A C11A C12A C3A 177.7(13) . . . . ?
C1 C11A C12A C3A -6.6(16) . . . . ?
N4 C2 C3B C12B 153.7(12) . . . . ?
C3A C2 C3B C12B -106(2) . . . . ?
C1 C2 C3B C12B -1.7(16) . . . . ?
N4 C2 C3B C4B -31(3) . . . . ?
C3A C2 C3B C4B 69(2) . . . . ?
C1 C2 C3B C4B 174.0(19) . . . . ?
C12B C3B C4B C5B 2(3) . . . . ?
C2 C3B C4B C5B -173.4(18) . . . . ?
C3B C4B C5B C6B -3(3) . . . . ?
C4B C5B C6B C7B 1(4) . . . . ?
C5B C6B C7B C8B -179(2) . . . . ?
C5B C6B C7B C12B 1(3) . . . . ?
C12B C7B C8B C9B 2(3) . . . . ?
C6B C7B C8B C9B -178(2) . . . . ?
C7B C8B C9B C10B -2(4) . . . . ?
C8B C9B C10B C11B 1(3) . . . . ?
C9B C10B C11B C12B 1(3) . . . . ?
C9B C10B C11B C1 169(2) . . . . ?
N3 C1 C11B C10B 32(3) . . . . ?
C11A C1 C11B C10B -83(2) . . . . ?
C2 C1 C11B C10B -179(2) . . . . ?
N3 C1 C11B C12B -158.8(11) . . . . ?
C11A C1 C11B C12B 86.5(17) . . . . ?
C2 C1 C11B C12B -9.3(16) . . . . ?
C4B C3B C12B C7B 0(3) . . . . ?
C2 C3B C12B C7B 176.8(18) . . . . ?
C4B C3B C12B C11B 178.9(18) . . . . ?
C2 C3B C12B C11B -5(2) . . . . ?
C8B C7B C12B C3B 178(2) . . . . ?
C6B C7B C12B C3B -2(3) . . . . ?
C8B C7B C12B C11B 0(3) . . . . ?
C6B C7B C12B C11B 179.7(19) . . . . ?
C10B C11B C12B C3B 179.9(19) . . . . ?
C1 C11B C12B C3B 9(2) . . . . ?
C10B C11B C12B C7B -2(3) . . . . ?
C1 C11B C12B C7B -172.7(17) . . . . ?
N3 N2 C13 N1 178.7(6) . . . . ?
N3 N2 C13 S1 -1.2(9) . . . . ?
C14B N1 C13 N2 8.2(14) . . . . ?
C14A N1 C13 N2 -14.9(15) . . . . ?
C14B N1 C13 S1 -171.9(10) . . . . ?
C14A N1 C13 S1 165.0(13) . . . . ?
Zn1 S1 C13 N2 11.3(7) . . . . ?
Zn1 S1 C13 N1 -168.6(5) . . . . ?
C13 N1 C14A C15A -174.0(16) . . . . ?
C14B N1 C14A C15A 65(4) . . . . ?
C13 N1 C14B C15B -89.7(17) . . . . ?
C14A N1 C14B C15B -18(4) . . . . ?
C17 N6 C16 N5 -170.2(6) . . . . ?
C17 N6 C16 S2 9.5(10) . . . . ?
N4 N5 C16 N6 180.0(5) . . . . ?
N4 N5 C16 S2 0.2(8) . . . . ?
Zn1 S2 C16 N6 172.8(5) . . . . ?
Zn1 S2 C16 N5 -7.5(6) . . . . ?
C16 N6 C17 C18 85.1(8) . . . . ?
N8 N9 C19 C29 3.0(10) . . . . ?
Zn2 N9 C19 C29 178.7(6) . . . . ?
N8 N9 C19 C20 176.4(5) . . . . ?
Zn2 N9 C19 C20 -7.9(7) . . . . ?
N11 N10 C20 C21 -4.8(11) . . . . ?
Zn2 N10 C20 C21 179.7(6) . . . . ?
N11 N10 C20 C19 -179.5(5) . . . . ?
Zn2 N10 C20 C19 5.0(7) . . . . ?
N9 C19 C20 N10 2.0(8) . . . . ?
C29 C19 C20 N10 177.1(5) . . . . ?
N9 C19 C20 C21 -174.3(5) . . . . ?
C29 C19 C20 C21 0.8(7) . . . . ?
N10 C20 C21 C22 1.2(14) . . . . ?
C19 C20 C21 C22 176.2(8) . . . . ?
N10 C20 C21 C30 -175.6(7) . . . . ?
C19 C20 C21 C30 -0.7(7) . . . . ?
C30 C21 C22 C23 -0.3(11) . . . . ?
C20 C21 C22 C23 -176.8(7) . . . . ?
C21 C22 C23 C24 0.4(12) . . . . ?
C22 C23 C24 C25 -0.6(13) . . . . ?
C23 C24 C25 C30 0.6(12) . . . . ?
C23 C24 C25 C26 179.4(8) . . . . ?
C30 C25 C26 C27 0.3(12) . . . . ?
C24 C25 C26 C27 -178.5(8) . . . . ?
C25 C26 C27 C28 2.2(13) . . . . ?
C26 C27 C28 C29 -3.0(11) . . . . ?
C27 C28 C29 C30 1.2(10) . . . . ?
C27 C28 C29 C19 179.3(7) . . . . ?
N9 C19 C29 C28 -5.2(13) . . . . ?
C20 C19 C29 C28 -179.0(7) . . . . ?
N9 C19 C29 C30 173.1(7) . . . . ?
C20 C19 C29 C30 -0.7(7) . . . . ?
C26 C25 C30 C21 -179.4(7) . . . . ?
C24 C25 C30 C21 -0.5(11) . . . . ?
C26 C25 C30 C29 -2.1(11) . . . . ?
C24 C25 C30 C29 176.8(7) . . . . ?
C22 C21 C30 C25 0.4(11) . . . . ?
C20 C21 C30 C25 177.8(6) . . . . ?
C22 C21 C30 C29 -177.2(6) . . . . ?
C20 C21 C30 C29 0.2(8) . . . . ?
C28 C29 C30 C25 1.4(10) . . . . ?
C19 C29 C30 C25 -177.3(6) . . . . ?
C28 C29 C30 C21 179.0(6) . . . . ?
C19 C29 C30 C21 0.3(7) . . . . ?
C32B N7 C31 N8 8.2(18) . . . . ?
C32A N7 C31 N8 -10(2) . . . . ?
C32B N7 C31 S3 -175.1(17) . . . . ?
C32A N7 C31 S3 167.0(19) . . . . ?
N9 N8 C31 N7 -177.3(5) . . . . ?
N9 N8 C31 S3 6.4(8) . . . . ?
Zn2 S3 C31 N7 164.7(5) . . . . ?
Zn2 S3 C31 N8 -19.1(6) . . . . ?
C31 N7 C32A C33A 157(2) . . . . ?
C32B N7 C32A C33A 64(10) . . . . ?
C31 N7 C32B C33B -157(2) . . . . ?
C32A N7 C32B C33B -61(10) . . . . ?
N10 N11 C34 N12 -179.4(5) . . . . ?
N10 N11 C34 S4 1.4(8) . . . . ?
C35 N12 C34 N11 -178.4(6) . . . . ?
C35 N12 C34 S4 0.9(9) . . . . ?
Zn2 S4 C34 N11 7.9(6) . . . . ?
Zn2 S4 C34 N12 -171.3(5) . . . . ?
C34 N12 C35 C36 170.8(7) . . . . ?
N3 Zn1 N25 C105 153.1(4) . . . . ?
N4 Zn1 N25 C105 -130.7(4) . . . . ?
S1 Zn1 N25 C105 72.1(4) . . . . ?
S2 Zn1 N25 C105 -49.7(4) . . . . ?
N3 Zn1 N25 C101 -31.8(5) . . . . ?
N4 Zn1 N25 C101 44.4(5) . . . . ?
S1 Zn1 N25 C101 -112.8(4) . . . . ?
S2 Zn1 N25 C101 125.4(4) . . . . ?
C105 N25 C101 C102 3.6(9) . . . . ?
Zn1 N25 C101 C102 -171.4(5) . . . . ?
N25 C101 C102 C103 -0.4(10) . . . . ?
C101 C102 C103 C104 -2.9(9) . . . . ?
C101 C102 C103 C108 174.2(5) . . . . ?
C102 C103 C104 C105 2.9(8) . . . . ?
C108 C103 C104 C105 -174.2(5) . . . . ?
C101 N25 C105 C104 -3.6(9) . . . . ?
Zn1 N25 C105 C104 171.8(5) . . . . ?
C103 C104 C105 N25 0.3(9) . . . . ?
N10 Zn2 N26 C106 90.7(5) . . . . ?
N9 Zn2 N26 C106 166.9(4) . . . . ?
S3 Zn2 N26 C106 -112.4(4) . . . . ?
S4 Zn2 N26 C106 9.0(4) . . . . ?
N10 Zn2 N26 C110 -90.6(5) . . . . ?
N9 Zn2 N26 C110 -14.4(5) . . . . ?
S3 Zn2 N26 C110 66.2(5) . . . . ?
S4 Zn2 N26 C110 -172.4(4) . . . . ?
C110 N26 C106 C107 0.2(9) . . . . ?
Zn2 N26 C106 C107 178.9(5) . . . . ?
N26 C106 C107 C108 1.9(10) . . . . ?
C106 C107 C108 C109 -2.4(9) . . . . ?
C106 C107 C108 C103 178.4(5) . . . . ?
C102 C103 C108 C107 -146.8(6) . . . . ?
C104 C103 C108 C107 30.1(8) . . . . ?
C102 C103 C108 C109 34.1(8) . . . . ?
C104 C103 C108 C109 -149.0(6) . . . . ?
C107 C108 C109 C110 1.0(8) . . . . ?
C103 C108 C109 C110 -179.9(5) . . . . ?
C106 N26 C110 C109 -1.7(9) . . . . ?
Zn2 N26 C110 C109 179.6(5) . . . . ?
C108 C109 C110 N26 1.1(9) . . . . ?
N27 Zn3 S5 C49 87.9(3) . . . . ?
N15 Zn3 S5 C49 -10.0(3) . . . . ?
N16 Zn3 S5 C49 -45.2(5) . . . . ?
S6 Zn3 S5 C49 -165.1(3) . . . . ?
N27 Zn3 S6 C52 -86.4(4) . . . . ?
N15 Zn3 S6 C52 40.8(5) . . . . ?
N16 Zn3 S6 C52 8.2(4) . . . . ?
S5 Zn3 S6 C52 161.9(3) . . . . ?
N28 Zn4 S7 C67 -82.2(3) . . . . ?
N21 Zn4 S7 C67 13.6(3) . . . . ?
N22 Zn4 S7 C67 52.6(5) . . . . ?
S8 Zn4 S7 C67 165.1(3) . . . . ?
N28 Zn4 S8 C70 89.4(4) . . . . ?
N21 Zn4 S8 C70 -43.7(5) . . . . ?
N22 Zn4 S8 C70 -8.3(4) . . . . ?
S7 Zn4 S8 C70 -157.4(3) . . . . ?
C49 N14 N15 C37 176.1(7) . . . . ?
C49 N14 N15 Zn3 -12.6(8) . . . . ?
N27 Zn3 N15 C37 82.1(6) . . . . ?
N16 Zn3 N15 C37 -11.1(5) . . . . ?
S5 Zn3 N15 C37 -173.6(6) . . . . ?
S6 Zn3 N15 C37 -44.6(8) . . . . ?
N27 Zn3 N15 N14 -89.4(6) . . . . ?
N16 Zn3 N15 N14 177.3(6) . . . . ?
S5 Zn3 N15 N14 14.9(5) . . . . ?
S6 Zn3 N15 N14 143.9(4) . . . . ?
N27 Zn3 N16 N17 83.8(6) . . . . ?
N15 Zn3 N16 N17 -177.3(7) . . . . ?
S5 Zn3 N16 N17 -141.2(5) . . . . ?
S6 Zn3 N16 N17 -13.0(6) . . . . ?
N27 Zn3 N16 C38 -87.8(6) . . . . ?
N15 Zn3 N16 C38 11.1(6) . . . . ?
S5 Zn3 N16 C38 47.2(8) . . . . ?
S6 Zn3 N16 C38 175.4(6) . . . . ?
C38 N16 N17 C52 -177.6(7) . . . . ?
Zn3 N16 N17 C52 11.1(9) . . . . ?
C67 N20 N21 C55 -171.9(7) . . . . ?
C67 N20 N21 Zn4 12.6(8) . . . . ?
N28 Zn4 N21 C55 -90.1(6) . . . . ?
N22 Zn4 N21 C55 7.7(5) . . . . ?
S7 Zn4 N21 C55 166.7(6) . . . . ?
S8 Zn4 N21 C55 44.0(7) . . . . ?
N28 Zn4 N21 N20 85.4(5) . . . . ?
N22 Zn4 N21 N20 -176.8(6) . . . . ?
S7 Zn4 N21 N20 -17.8(5) . . . . ?
S8 Zn4 N21 N20 -140.5(4) . . . . ?
N28 Zn4 N22 N23 -88.3(7) . . . . ?
N21 Zn4 N22 N23 175.8(7) . . . . ?
S7 Zn4 N22 N23 135.9(5) . . . . ?
S8 Zn4 N22 N23 13.7(6) . . . . ?
N28 Zn4 N22 C56 89.9(6) . . . . ?
N21 Zn4 N22 C56 -6.1(6) . . . . ?
S7 Zn4 N22 C56 -46.0(8) . . . . ?
S8 Zn4 N22 C56 -168.1(6) . . . . ?
C56 N22 N23 C70 169.6(7) . . . . ?
Zn4 N22 N23 C70 -12.2(10) . . . . ?
N14 N15 C37 C47 3.6(14) . . . . ?
Zn3 N15 C37 C47 -168.3(8) . . . . ?
N14 N15 C37 C38 -178.3(6) . . . . ?
Zn3 N15 C37 C38 9.8(9) . . . . ?
N17 N16 C38 C39 -2.6(15) . . . . ?
Zn3 N16 C38 C39 169.4(8) . . . . ?
N17 N16 C38 C37 178.3(7) . . . . ?
Zn3 N16 C38 C37 -9.7(9) . . . . ?
N15 C37 C38 N16 0.1(11) . . . . ?
C47 C37 C38 N16 178.7(7) . . . . ?
N15 C37 C38 C39 -179.2(7) . . . . ?
C47 C37 C38 C39 -0.7(9) . . . . ?
N16 C38 C39 C40 1.9(18) . . . . ?
C37 C38 C39 C40 -178.9(10) . . . . ?
N16 C38 C39 C48 -177.5(9) . . . . ?
C37 C38 C39 C48 1.6(9) . . . . ?
C48 C39 C40 C41 1.4(14) . . . . ?
C38 C39 C40 C41 -178.0(9) . . . . ?
C39 C40 C41 C42 -0.3(16) . . . . ?
C40 C41 C42 C43 -0.9(17) . . . . ?
C41 C42 C43 C48 0.8(15) . . . . ?
C41 C42 C43 C44 178.2(10) . . . . ?
C42 C43 C44 C45 -179.5(10) . . . . ?
C48 C43 C44 C45 -2.2(14) . . . . ?
C43 C44 C45 C46 0.2(16) . . . . ?
C44 C45 C46 C47 1.4(15) . . . . ?
C45 C46 C47 C48 -0.7(13) . . . . ?
C45 C46 C47 C37 175.3(9) . . . . ?
N15 C37 C47 C46 1.3(18) . . . . ?
C38 C37 C47 C46 -176.9(10) . . . . ?
N15 C37 C47 C48 177.6(9) . . . . ?
C38 C37 C47 C48 -0.6(9) . . . . ?
C42 C43 C48 C47 -179.5(8) . . . . ?
C44 C43 C48 C47 2.9(13) . . . . ?
C42 C43 C48 C39 0.4(13) . . . . ?
C44 C43 C48 C39 -177.2(8) . . . . ?
C46 C47 C48 C43 -1.4(13) . . . . ?
C37 C47 C48 C43 -178.4(7) . . . . ?
C46 C47 C48 C39 178.7(8) . . . . ?
C37 C47 C48 C39 1.7(10) . . . . ?
C40 C39 C48 C43 -1.5(13) . . . . ?
C38 C39 C48 C43 178.0(7) . . . . ?
C40 C39 C48 C47 178.3(8) . . . . ?
C38 C39 C48 C47 -2.1(10) . . . . ?
N15 N14 C49 N13 -179.7(6) . . . . ?
N15 N14 C49 S5 0.1(10) . . . . ?
C50A N13 C49 N14 -0.8(12) . . . . ?
C50A N13 C49 S5 179.4(7) . . . . ?
Zn3 S5 C49 N14 9.4(8) . . . . ?
Zn3 S5 C49 N13 -170.8(6) . . . . ?
C49 N13 C50A C51A 179.9(12) . . . . ?
C53 N18 C52 N17 175.7(9) . . . . ?
C53 N18 C52 S6 -3.0(13) . . . . ?
N16 N17 C52 N18 -179.0(7) . . . . ?
N16 N17 C52 S6 -0.5(12) . . . . ?
Zn3 S6 C52 N18 170.7(7) . . . . ?
Zn3 S6 C52 N17 -7.7(9) . . . . ?
C52 N18 C53 C54 164.8(9) . . . . ?
N20 N21 C55 C65 2.0(13) . . . . ?
Zn4 N21 C55 C65 177.7(8) . . . . ?
N20 N21 C55 C56 176.0(6) . . . . ?
Zn4 N21 C55 C56 -8.2(9) . . . . ?
N23 N22 C56 C57 -1.7(15) . . . . ?
Zn4 N22 C56 C57 -180.0(9) . . . . ?
N23 N22 C56 C55 -177.8(7) . . . . ?
Zn4 N22 C56 C55 3.9(9) . . . . ?
N21 C55 C56 N22 2.8(10) . . . . ?
C65 C55 C56 N22 178.4(7) . . . . ?
N21 C55 C56 C57 -174.5(7) . . . . ?
C65 C55 C56 C57 1.1(9) . . . . ?
N22 C56 C57 C58 3(2) . . . . ?
C55 C56 C57 C58 179.1(12) . . . . ?
N22 C56 C57 C66 -176.7(10) . . . . ?
C55 C56 C57 C66 -0.5(10) . . . . ?
C66 C57 C58 C59 3.1(19) . . . . ?
C56 C57 C58 C59 -176.5(12) . . . . ?
C57 C58 C59 C60 -3(2) . . . . ?
C58 C59 C60 C61 4(3) . . . . ?
C59 C60 C61 C66 -5(2) . . . . ?
C59 C60 C61 C62 -175.8(16) . . . . ?
C66 C61 C62 C63 8(2) . . . . ?
C60 C61 C62 C63 178.9(16) . . . . ?
C61 C62 C63 C64 -4(2) . . . . ?
C62 C63 C64 C65 -1(2) . . . . ?
C63 C64 C65 C66 1.2(15) . . . . ?
C63 C64 C65 C55 178.2(10) . . . . ?
N21 C55 C65 C64 -4.1(18) . . . . ?
C56 C55 C65 C64 -178.5(10) . . . . ?
N21 C55 C65 C66 173.2(9) . . . . ?
C56 C55 C65 C66 -1.3(9) . . . . ?
C60 C61 C66 C57 5(2) . . . . ?
C62 C61 C66 C57 177.4(11) . . . . ?
C60 C61 C66 C65 -179.6(12) . . . . ?
C62 C61 C66 C65 -7.1(19) . . . . ?
C58 C57 C66 C61 -4.2(18) . . . . ?
C56 C57 C66 C61 175.5(11) . . . . ?
C58 C57 C66 C65 180.0(10) . . . . ?
C56 C57 C66 C65 -0.4(12) . . . . ?
C64 C65 C66 C61 3.0(18) . . . . ?
C55 C65 C66 C61 -174.7(11) . . . . ?
C64 C65 C66 C57 178.8(9) . . . . ?
C55 C65 C66 C57 1.0(12) . . . . ?
N21 N20 C67 N19 -176.7(7) . . . . ?
N21 N20 C67 S7 4.8(10) . . . . ?
C68 N19 C67 N20 -3.0(13) . . . . ?
C68 N19 C67 S7 175.7(8) . . . . ?
Zn4 S7 C67 N20 -15.8(8) . . . . ?
Zn4 S7 C67 N19 165.7(6) . . . . ?
C67 N19 C68 C69 171.9(11) . . . . ?
C71A N24 C70 N23 170.0(17) . . . . ?
C71B N24 C70 N23 -175.2(13) . . . . ?
C71A N24 C70 S8 -10(2) . . . . ?
C71B N24 C70 S8 4.4(16) . . . . ?
N22 N23 C70 N24 -179.0(7) . . . . ?
N22 N23 C70 S8 1.5(12) . . . . ?
Zn4 S8 C70 N24 -172.3(8) . . . . ?
Zn4 S8 C70 N23 7.3(9) . . . . ?
C70 N24 C71A C72A 103(2) . . . . ?
C71B N24 C71A C72A 63(4) . . . . ?
C70 N24 C71B C72B 169.0(16) . . . . ?
C71A N24 C71B C72B -43(4) . . . . ?
N15 Zn3 N27 C111 163.8(6) . . . . ?
N16 Zn3 N27 C111 -120.5(7) . . . . ?
S5 Zn3 N27 C111 81.1(7) . . . . ?
S6 Zn3 N27 C111 -39.2(6) . . . . ?
N15 Zn3 N27 C115 -18.3(6) . . . . ?
N16 Zn3 N27 C115 57.3(6) . . . . ?
S5 Zn3 N27 C115 -101.0(6) . . . . ?
S6 Zn3 N27 C115 138.6(6) . . . . ?
C115 N27 C111 C112 -1.7(14) . . . . ?
Zn3 N27 C111 C112 176.3(8) . . . . ?
N27 C111 C112 C113 3.4(16) . . . . ?
C111 C112 C113 C114 -3.2(13) . . . . ?
C111 C112 C113 C118 178.8(8) . . . . ?
C112 C113 C114 C115 1.9(11) . . . . ?
C118 C113 C114 C115 179.8(7) . . . . ?
C111 N27 C115 C114 0.3(11) . . . . ?
Zn3 N27 C115 C114 -177.5(5) . . . . ?
C113 C114 C115 N27 -0.5(11) . . . . ?
N21 Zn4 N28 C120 -12.3(7) . . . . ?
N22 Zn4 N28 C120 -87.9(7) . . . . ?
S7 Zn4 N28 C120 68.9(7) . . . . ?
S8 Zn4 N28 C120 -170.1(6) . . . . ?
N21 Zn4 N28 C116 169.3(6) . . . . ?
N22 Zn4 N28 C116 93.6(6) . . . . ?
S7 Zn4 N28 C116 -109.6(6) . . . . ?
S8 Zn4 N28 C116 11.5(6) . . . . ?
C120 N28 C116 C117 -0.2(13) . . . . ?
Zn4 N28 C116 C117 178.3(7) . . . . ?
N28 C116 C117 C118 2.8(15) . . . . ?
C116 C117 C118 C119 -3.9(13) . . . . ?
C116 C117 C118 C113 177.3(8) . . . . ?
C114 C113 C118 C117 -158.2(8) . . . . ?
C112 C113 C118 C117 19.5(11) . . . . ?
C114 C113 C118 C119 23.1(11) . . . . ?
C112 C113 C118 C119 -159.2(8) . . . . ?
C117 C118 C119 C120 2.7(12) . . . . ?
C113 C118 C119 C120 -178.5(7) . . . . ?
C116 N28 C120 C119 -1.0(13) . . . . ?
Zn4 N28 C120 C119 -179.4(6) . . . . ?
C118 C119 C120 N28 -0.3(14) . . . . ?
C304 O300 C301 C302 -1(3) . . . . ?
O300 C301 C302 C303 16(3) . . . . ?
C301 C302 C303 C304 -25(3) . . . . ?
C301 O300 C304 C303 -15(3) . . . . ?
C302 C303 C304 O300 24(3) . . . . ?
C404 O400 C401 C402 41(4) . . . . ?
O400 C401 C402 C403 -18(5) . . . . ?
C401 C402 C403 C404 -10(5) . . . . ?
C401 O400 C404 C403 -48(3) . . . . ?
C402 C403 C404 O400 35(4) . . . . ?
C504 O500 C501 C502 17(3) . . . . ?
O500 C501 C502 C503 -8.9(16) . . . . ?
C501 C502 C503 C504 0 . . . . ?
C501 O500 C504 C503 -17(3) . . . . ?
C502 C503 C504 O500 9.1(16) . . . . ?
C604 O600 C601 C602 -29(6) . . . . ?
O600 C601 C602 C603 -7(6) . . . . ?
C601 C602 C603 C604 36(5) . . . . ?
C601 O600 C604 C603 52(5) . . . . ?
C602 C603 C604 O600 -50(4) . . . . ?
