#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:08:35 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179013 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/11/4121122.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_4121122
loop_
_publ_author_name
'Martin L. Kirk'
'David A. Shultz'
'Daniel E. Stasiw'
'Geoffrey F. Lewis'
'Guangbin Wang'
'Candice L. Brannen'
'Roger D. Sommer'
'Paul D. Boyle'
_publ_contact_author_address
;
Department of Chemistry
NC State University
2620 Yarbrough Drive
Box 8204
Raleigh, NC 27695
;
_publ_contact_author_email       David_Shultz@ncsu.edu
_publ_contact_author_name        'David A. Shultz'
_publ_section_title
;
 Superexchange Contributions to Distance Dependence of Electron
 Transfer/Transport: Exchange and Electronic Coupling in
 Oligo(para-Phenylene)- and Oligo(2,5-Thiophene)-Bridged
 Donor-Bridge-Acceptor Biradical Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17144
_journal_page_last               17154
_journal_paper_doi               10.1021/ja4081887
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C61.08 H75.34 B N8 O5.09 S Zn'
_chemical_formula_weight         1111.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.885(7)
_cell_angle_beta                 99.167(7)
_cell_angle_gamma                114.878(6)
_cell_formula_units_Z            2
_cell_length_a                   13.892(3)
_cell_length_b                   14.795(3)
_cell_length_c                   17.661(3)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    110
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.41
_cell_volume                     2953.8(11)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  XL
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measurement_device_type  'Bruker-Nonius Kappa Axis X8 Apex2'
_diffrn_measurement_method       'omega and phi 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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            141150
_diffrn_reflns_theta_full        31.81
_diffrn_reflns_theta_max         36.27
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_T_max  0.9423
_exptl_absorpt_correction_T_min  0.7563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_description       prism
_exptl_crystal_F_000             1179
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.220
_refine_diff_density_min         -1.660
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     800
_refine_ls_number_reflns         24351
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1491
_refine_ls_R_factor_gt           0.0908
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1296P)²+3.3593P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2470
_refine_ls_wR_factor_ref         0.2873
_reflns_number_gt                14238
_reflns_number_total             24351
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4081887_si_003.cif
_cod_data_source_block           x12206
_cod_original_cell_volume        2954.0(10)
_cod_database_code               4121122
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.81541(3) 0.10730(3) 0.16708(2) 0.03883(11) Uani 1 1 d . . .
O1 O 0.91156(18) 0.26474(19) 0.23697(17) 0.0594(7) Uani 1 1 d . . .
O2 O 0.95332(17) 0.14351(16) 0.11811(13) 0.0409(5) Uani 1 1 d . . .
C1 C 1.0088(2) 0.3093(2) 0.2282(2) 0.0464(7) Uani 1 1 d . . .
C2 C 1.0311(2) 0.2414(2) 0.16091(17) 0.0370(6) Uani 1 1 d . . .
C3 C 1.1377(2) 0.2890(2) 0.14757(17) 0.0389(6) Uani 1 1 d . . .
C4 C 1.2168(2) 0.3940(2) 0.20306(18) 0.0376(6) Uani 1 1 d . . .
H4 H 1.2878 0.4260 0.1955 0.045 Uiso 1 1 calc R . .
C5 C 1.1982(2) 0.4586(2) 0.2721(2) 0.0444(7) Uani 1 1 d . . .
C6 C 1.0939(3) 0.4164(3) 0.2825(2) 0.0527(9) Uani 1 1 d . . .
H6 H 1.0801 0.4601 0.3266 0.063 Uiso 1 1 calc R . .
C7 C 1.2897(2) 0.5661(2) 0.3331(2) 0.0489(8) Uani 1 1 d . . .
C8 C 1.2938(3) 0.6270(4) 0.4109(4) 0.117(3) Uani 1 1 d . . .
H8 H 1.2330 0.6039 0.4319 0.141 Uiso 1 1 calc R . .
C9 C 1.3952(3) 0.7264(4) 0.4569(4) 0.099(2) Uani 1 1 d . . .
H9 H 1.4104 0.7767 0.5120 0.119 Uiso 1 1 calc R . .
C10 C 1.4691(2) 0.7427(2) 0.4139(2) 0.0420(7) Uani 1 1 d . . .
S1 S 1.41463(6) 0.63138(6) 0.31770(5) 0.03844(16) Uani 1 1 d . . .
C11 C 1.5786(2) 0.8356(2) 0.4418(2) 0.0405(6) Uani 1 1 d . . .
N1 N 1.6473(3) 0.8480(3) 0.3977(2) 0.0666(10) Uani 1 1 d . . .
O3 O 1.6243(3) 0.7776(3) 0.3228(3) 0.0961(13) Uani 1 1 d . . .
C12 C 1.7593(4) 0.9501(5) 0.4470(4) 0.0921(19) Uani 1 1 d . . .
C13 C 1.7303(3) 1.0157(3) 0.5163(3) 0.0618(10) Uani 1 1 d . . .
N2 N 1.6283(2) 0.9255(2) 0.51700(19) 0.0459(6) Uani 1 1 d . . .
O4 O 1.5883(2) 0.9402(2) 0.57782(19) 0.0639(7) Uani 1 1 d . . .
C14 C 1.8363(4) 0.9142(6) 0.4837(6) 0.148(4) Uani 1 1 d . . .
H14A H 1.8535 0.8726 0.4383 0.223 Uiso 1 1 calc R . .
H14B H 1.7988 0.8679 0.5111 0.223 Uiso 1 1 calc R . .
H14C H 1.9064 0.9790 0.5253 0.223 Uiso 1 1 calc R . .
C15 C 1.7945(6) 1.0045(6) 0.3850(4) 0.124(3) Uani 1 1 d . . .
H15A H 1.7402 1.0256 0.3664 0.186 Uiso 1 1 calc R . .
H15B H 1.7959 0.9520 0.3358 0.186 Uiso 1 1 calc R . .
H15C H 1.8696 1.0697 0.4140 0.186 Uiso 1 1 calc R . .
C16 C 1.8177(4) 1.0842(4) 0.6031(3) 0.0823(15) Uani 1 1 d . . .
H16A H 1.7888 1.1213 0.6412 0.124 Uiso 1 1 calc R . .
H16B H 1.8863 1.1390 0.6001 0.124 Uiso 1 1 calc R . .
H16C H 1.8348 1.0369 0.6243 0.124 Uiso 1 1 calc R . .
C17 C 1.6906(7) 1.0876(4) 0.4932(4) 0.123(3) Uani 1 1 d . . .
H17A H 1.6336 1.0453 0.4368 0.185 Uiso 1 1 calc R . .
H17B H 1.7546 1.1508 0.4935 0.185 Uiso 1 1 calc R . .
H17C H 1.6579 1.1133 0.5344 0.185 Uiso 1 1 calc R . .
C18 C 1.1588(3) 0.2219(3) 0.07394(19) 0.0500(8) Uani 1 1 d . . .
C19 C 1.1516(3) 0.1197(3) 0.0843(3) 0.0642(11) Uani 1 1 d . . .
H19A H 1.1651 0.0770 0.0369 0.096 Uiso 1 1 calc R . .
H19B H 1.0766 0.0746 0.0854 0.096 Uiso 1 1 calc R . .
H19C H 1.2086 0.1427 0.1373 0.096 Uiso 1 1 calc R . .
C20 C 1.0693(3) 0.1872(4) -0.0091(2) 0.0627(11) Uani 1 1 d . . .
H20A H 1.0820 0.1442 -0.0569 0.094 Uiso 1 1 calc R . .
H20B H 1.0750 0.2528 -0.0152 0.094 Uiso 1 1 calc R . .
H20C H 0.9942 0.1428 -0.0080 0.094 Uiso 1 1 calc R . .
C21 C 1.2747(3) 0.2877(4) 0.0686(2) 0.0657(12) Uani 1 1 d . . .
H21A H 1.2847 0.2420 0.0206 0.099 Uiso 1 1 calc R . .
H21B H 1.3332 0.3110 0.1209 0.099 Uiso 1 1 calc R . .
H21C H 1.2806 0.3525 0.0610 0.099 Uiso 1 1 calc R . .
B1 B 0.6140(3) -0.1122(3) 0.1264(3) 0.0506(9) Uani 1 1 d . . .
H1 H 0.5481 -0.1858 0.1113 0.061 Uiso 1 1 calc R . .
N3 N 0.6922(2) 0.0097(2) 0.05257(16) 0.0452(6) Uani 1 1 d . . .
N4 N 0.6118(2) -0.0867(2) 0.04816(19) 0.0517(7) Uani 1 1 d . . .
N5 N 0.8247(2) -0.0146(2) 0.19388(18) 0.0443(6) Uani 1 1 d . . .
N6 N 0.7243(2) -0.1111(2) 0.16056(19) 0.0486(7) Uani 1 1 d . . .
N7 N 0.68123(19) 0.08592(18) 0.22107(16) 0.0368(5) Uani 1 1 d . A .
N8 N 0.6076(2) -0.02303(19) 0.19651(18) 0.0428(6) Uani 1 1 d . . .
C22 C 0.4384(4) -0.2600(4) -0.0579(3) 0.0922(19) Uani 1 1 d . . .
H22A H 0.4379 -0.2782 -0.0090 0.138 Uiso 1 1 calc R . .
H22B H 0.4451 -0.3138 -0.1022 0.138 Uiso 1 1 calc R . .
H22C H 0.3681 -0.2612 -0.0793 0.138 Uiso 1 1 calc R . .
C23 C 0.5368(3) -0.1472(3) -0.0317(3) 0.0659(13) Uani 1 1 d . . .
C24 C 0.5693(3) -0.0888(4) -0.0791(2) 0.0655(12) Uani 1 1 d . . .
H24 H 0.5329 -0.1106 -0.1371 0.079 Uiso 1 1 calc R . .
C25 C 0.6675(3) 0.0097(3) -0.0240(2) 0.0513(9) Uani 1 1 d . . .
C26 C 0.7355(3) 0.1006(3) -0.04392(19) 0.0504(9) Uani 1 1 d . . .
C27 C 0.7428(4) 0.0812(3) -0.1248(2) 0.0687(13) Uani 1 1 d . . .
H27 H 0.7040 0.0079 -0.1666 0.082 Uiso 1 1 calc R . .
C28 C 0.8041(5) 0.1646(3) -0.1460(2) 0.0716(14) Uani 1 1 d . . .
H28 H 0.8071 0.1477 -0.2017 0.086 Uiso 1 1 calc R . .
C29 C 0.8615(4) 0.2728(3) -0.0874(2) 0.0629(11) Uani 1 1 d . . .
C30 C 0.8568(3) 0.2930(3) -0.0056(2) 0.0555(9) Uani 1 1 d . . .
H30 H 0.8969 0.3664 0.0363 0.067 Uiso 1 1 calc R . .
C31 C 0.7956(3) 0.2096(3) 0.0158(2) 0.0514(8) Uani 1 1 d . . .
H31 H 0.7943 0.2263 0.0719 0.062 Uiso 1 1 calc R . .
C32 C 0.9269(5) 0.3669(4) -0.1108(3) 0.0770(14) Uani 1 1 d . . .
H32 H 0.9827 0.4309 -0.0568 0.092 Uiso 1 1 calc R . .
C33 C 0.9918(16) 0.3463(9) -0.1655(8) 0.265(10) Uani 1 1 d . . .
H33A H 1.0394 0.3220 -0.1409 0.398 Uiso 1 1 calc R . .
H33B H 1.0392 0.4140 -0.1704 0.398 Uiso 1 1 calc R . .
H33C H 0.9399 0.2893 -0.2216 0.398 Uiso 1 1 calc R . .
C34 C 0.8524(7) 0.4001(8) -0.1467(11) 0.287(11) Uani 1 1 d . . .
H34A H 0.8956 0.4607 -0.1609 0.430 Uiso 1 1 calc R . .
H34B H 0.8190 0.4241 -0.1054 0.430 Uiso 1 1 calc R . .
H34C H 0.7925 0.3379 -0.1978 0.430 Uiso 1 1 calc R . .
C35 C 0.6489(4) -0.3074(3) 0.1367(4) 0.0712(12) Uani 1 1 d . . .
H35A H 0.5772 -0.3128 0.1124 0.107 Uiso 1 1 calc R . .
H35B H 0.6464 -0.3283 0.1842 0.107 Uiso 1 1 calc R . .
H35C H 0.6622 -0.3566 0.0936 0.107 Uiso 1 1 calc R . .
C36 C 0.7418(3) -0.1925(3) 0.1670(3) 0.0537(8) Uani 1 1 d . . .
C37 C 0.8553(3) -0.1475(3) 0.2050(3) 0.0552(8) Uani 1 1 d . . .
H37 H 0.8929 -0.1844 0.2180 0.066 Uiso 1 1 calc R . .
C38 C 0.9046(3) -0.0358(3) 0.2210(2) 0.0455(7) Uani 1 1 d . . .
C39 C 1.0226(3) 0.0503(3) 0.2639(2) 0.0501(8) Uani 1 1 d . . .
C40 C 1.1069(3) 0.0244(4) 0.2545(3) 0.0682(12) Uani 1 1 d . . .
H40 H 1.0874 -0.0478 0.2185 0.082 Uiso 1 1 calc R . .
C41 C 1.2178(4) 0.1031(5) 0.2971(3) 0.0832(16) Uani 1 1 d . . .
H41 H 1.2744 0.0840 0.2912 0.100 Uiso 1 1 calc R . .
C42 C 1.2490(4) 0.2081(5) 0.3479(3) 0.0834(15) Uani 1 1 d . . .
C43 C 1.1650(3) 0.2368(4) 0.3559(3) 0.0702(12) Uani 1 1 d . . .
H43 H 1.1853 0.3103 0.3889 0.084 Uiso 1 1 calc R . .
C44 C 1.0528(3) 0.1566(3) 0.3154(2) 0.0539(8) Uani 1 1 d . . .
H44 H 0.9959 0.1747 0.3229 0.065 Uiso 1 1 calc R . .
C45 C 1.3723(4) 0.2903(5) 0.3949(4) 0.0925(18) Uani 1 1 d . . .
H45 H 1.4098 0.2454 0.3942 0.111 Uiso 1 1 calc R . .
C46 C 1.4141(5) 0.3483(6) 0.3406(6) 0.156(4) Uani 1 1 d . . .
H46A H 1.3900 0.2941 0.2828 0.235 Uiso 1 1 calc R . .
H46B H 1.4965 0.3918 0.3630 0.235 Uiso 1 1 calc R . .
H46C H 1.3830 0.3967 0.3405 0.235 Uiso 1 1 calc R . .
C47 C 1.4036(6) 0.3578(5) 0.4801(5) 0.162(5) Uani 1 1 d . . .
H47A H 1.4855 0.4065 0.5030 0.243 Uiso 1 1 calc R . .
H47B H 1.3809 0.3124 0.5114 0.243 Uiso 1 1 calc R . .
H47C H 1.3665 0.4018 0.4856 0.243 Uiso 1 1 calc R . .
C48 C 0.4447(3) -0.1447(3) 0.2255(4) 0.0731(14) Uani 1 1 d . . .
H48A H 0.4500 -0.2021 0.1834 0.110 Uiso 1 1 calc R . .
H48B H 0.3703 -0.1527 0.2060 0.110 Uiso 1 1 calc R . .
H48C H 0.4558 -0.1515 0.2792 0.110 Uiso 1 1 calc R . .
C49 C 0.5335(2) -0.0345(2) 0.2373(2) 0.0469(7) Uani 1 1 d . . .
C50 C 0.5570(2) 0.0686(2) 0.2896(2) 0.0394(6) Uani 1 1 d . A .
H50 H 0.5178 0.0860 0.3260 0.047 Uiso 1 1 calc R . .
C51 C 0.6502(2) 0.1417(2) 0.27781(18) 0.0348(5) Uani 1 1 d . . .
C52 C 0.6934(5) 0.2585(5) 0.3041(5) 0.0388(14) Uani 0.577(4) 1 d P A -1
C53 C 0.6966(6) 0.3205(5) 0.3816(5) 0.0510(15) Uani 0.577(4) 1 d P A -1
H53 H 0.6727 0.2897 0.4197 0.061 Uiso 0.577(4) 1 calc PR A -1
C54 C 0.7393(3) 0.4378(3) 0.4018(3) 0.0583(10) Uani 0.577(4) 1 d P A -1
H54 H 0.7368 0.4804 0.4533 0.070 Uiso 0.577(4) 1 calc PR A -1
C55 C 0.7777(5) 0.4859(4) 0.3590(4) 0.0480(13) Uani 0.577(4) 1 d P A -1
C56 C 0.7753(5) 0.4232(4) 0.2814(4) 0.0470(13) Uani 0.577(4) 1 d P A -1
H56 H 0.8031 0.4578 0.2462 0.056 Uiso 0.577(4) 1 calc PR A -1
C57 C 0.7334(5) 0.3115(4) 0.2538(3) 0.0427(12) Uani 0.577(4) 1 d P A -1
H57 H 0.7320 0.2706 0.2000 0.051 Uiso 0.577(4) 1 calc PR A -1
C58 C 0.8183(7) 0.6081(5) 0.3893(5) 0.069(2) Uani 0.577(4) 1 d P A -1
H58 H 0.7767 0.6277 0.4268 0.083 Uiso 0.577(4) 1 calc PR A -1
C59 C 0.9354(7) 0.6742(5) 0.4340(8) 0.179(5) Uani 0.577(4) 1 d P A -1
H59A H 0.9537 0.6585 0.4826 0.268 Uiso 0.577(4) 1 calc PR A -1
H59B H 0.9568 0.7518 0.4535 0.268 Uiso 0.577(4) 1 calc PR A -1
H59C H 0.9767 0.6581 0.3966 0.268 Uiso 0.577(4) 1 calc PR A -1
C60 C 0.808(3) 0.6436(12) 0.3267(8) 0.251(17) Uani 0.577(4) 1 d P A -1
H60A H 0.7290 0.6044 0.2912 0.377 Uiso 0.577(4) 1 calc PR A -1
H60B H 0.8531 0.6293 0.2921 0.377 Uiso 0.577(4) 1 calc PR A -1
H60C H 0.8352 0.7225 0.3522 0.377 Uiso 0.577(4) 1 calc PR A -1
C52' C 0.7243(6) 0.2642(6) 0.3328(4) 0.0247(12) Uani 0.423(4) 1 d P A -2
C53' C 0.8384(5) 0.3131(5) 0.3760(4) 0.0294(11) Uani 0.423(4) 1 d P A -2
H53' H 0.8726 0.2688 0.3717 0.035 Uiso 0.423(4) 1 calc PR A -2
C54' C 0.9033(5) 0.4249(5) 0.4254(4) 0.0333(13) Uani 0.423(4) 1 d P A -2
H54' H 0.9816 0.4563 0.4529 0.040 Uiso 0.423(4) 1 calc PR A -2
C55' C 0.8556(6) 0.4915(5) 0.4352(5) 0.0383(15) Uani 0.423(4) 1 d P A -2
C56' C 0.7393(3) 0.4378(3) 0.4018(3) 0.0583(10) Uani 0.423(4) 1 d P A -2
H56' H 0.7022 0.4773 0.4202 0.070 Uiso 0.423(4) 1 calc PR A -2
C57' C 0.6741(6) 0.3297(6) 0.3429(6) 0.0349(14) Uani 0.423(4) 1 d P A -2
H57' H 0.5981 0.3010 0.3106 0.042 Uiso 0.423(4) 1 calc PR A -2
C58' C 0.9259(7) 0.6151(6) 0.4916(6) 0.055(2) Uani 0.423(4) 1 d P A -2
H58' H 0.8865 0.6361 0.5304 0.066 Uiso 0.423(4) 1 calc PR A -2
C59' C 1.0442(6) 0.6555(6) 0.5418(5) 0.0480(18) Uani 0.423(4) 1 d P A -2
H59D H 1.0818 0.7348 0.5755 0.072 Uiso 0.423(4) 1 calc PR A -2
H59E H 1.0845 0.6396 0.5035 0.072 Uiso 0.423(4) 1 calc PR A -2
H59F H 1.0438 0.6186 0.5794 0.072 Uiso 0.423(4) 1 calc PR A -2
C60' C 0.9354(7) 0.6742(5) 0.4340(8) 0.179(5) Uani 0.423(4) 1 d P A -2
H60D H 0.8599 0.6499 0.3982 0.268 Uiso 0.423(4) 1 calc PR A -2
H60E H 0.9783 0.6574 0.3984 0.268 Uiso 0.423(4) 1 calc PR A -2
H60F H 0.9741 0.7535 0.4682 0.268 Uiso 0.423(4) 1 calc PR A -2
O1S O 0.6771(8) -0.4040(7) 1.2849(6) 0.084(3) Uani 0.423(4) 1 d P A -2
H1S H 0.6671 -0.3498 1.2962 0.127 Uiso 0.423(4) 1 calc PR A -2
C1S C 0.5747(10) -0.5002(9) 1.2335(8) 0.071(3) Uani 0.423(4) 1 d P A -2
H1S1 H 0.5858 -0.5636 1.2221 0.106 Uiso 0.423(4) 1 calc PR A -2
H1S2 H 0.5479 -0.4970 1.1801 0.106 Uiso 0.423(4) 1 calc PR A -2
H1S3 H 0.5189 -0.5073 1.2623 0.106 Uiso 0.423(4) 1 calc PR A -2
O2S O 0.8140(16) 0.5482(18) 0.1906(12) 0.162(7) Uani 0.423(4) 1 d P A -2
H2S H 0.7686 0.5577 0.2137 0.243 Uiso 0.423(4) 1 calc PR A -2
C2S C 0.8463(13) 0.4729(16) 0.2176(10) 0.110(6) Uani 0.423(4) 1 d P A -2
H2S1 H 0.9158 0.5175 0.2664 0.165 Uiso 0.423(4) 1 calc PR A -2
H2S2 H 0.8581 0.4272 0.1708 0.165 Uiso 0.423(4) 1 calc PR A -2
H2S3 H 0.7856 0.4259 0.2328 0.165 Uiso 0.423(4) 1 calc PR A -2
O3S O 1.1966(12) 0.4586(11) -0.0308(9) 0.069(4) Uani 0.242(8) 1 d P . .
H3S H 1.1939 0.4524 -0.0801 0.104 Uiso 0.242(8) 1 calc PR . .
C3S C 0.6966(16) 0.4556(13) -0.0264(12) 0.060(4) Uani 0.242(8) 1 d P . .
H3S1 H 0.6381 0.4626 -0.0048 0.091 Uiso 0.242(8) 1 calc PR . .
H3S2 H 0.6905 0.3850 -0.0330 0.091 Uiso 0.242(8) 1 calc PR . .
H3S3 H 0.6868 0.4597 -0.0812 0.091 Uiso 0.242(8) 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 0.0033 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
O1 Zn1 N3 136.78(13) .
O1 Zn1 N5 125.73(12) .
N3 Zn1 N5 97.38(11) .
O1 Zn1 O2 79.30(9) .
N3 Zn1 O2 95.55(10) .
N5 Zn1 O2 95.04(10) .
O1 Zn1 N7 95.98(9) .
N3 Zn1 N7 86.83(11) .
N5 Zn1 N7 88.97(10) .
O2 Zn1 N7 175.03(8) .
C1 O1 Zn1 115.42(19) .
C2 O2 Zn1 110.66(18) .
O1 C1 C6 122.5(3) .
O1 C1 C2 117.7(2) .
C6 C1 C2 119.8(3) .
O2 C2 C3 124.3(2) .
O2 C2 C1 116.3(3) .
C3 C2 C1 119.4(2) .
C4 C3 C2 117.4(2) .
C4 C3 C18 122.6(3) .
C2 C3 C18 120.0(2) .
C3 C4 C5 123.5(3) .
C3 C4 H4 118.3 .
C5 C4 H4 118.3 .
C6 C5 C4 119.7(3) .
C6 C5 C7 120.0(3) .
C4 C5 C7 120.3(3) .
C5 C6 C1 120.0(3) .
C5 C6 H6 120.0 .
C1 C6 H6 120.0 .
C8 C7 C5 127.3(3) .
C8 C7 S1 109.9(2) .
C5 C7 S1 122.7(2) .
C7 C8 C9 114.3(4) .
C7 C8 H8 122.8 .
C9 C8 H8 122.8 .
C10 C9 C8 112.5(4) .
C10 C9 H9 123.8 .
C8 C9 H9 123.8 .
C9 C10 C11 126.8(3) .
C9 C10 S1 110.7(2) .
C11 C10 S1 122.5(2) .
C7 S1 C10 92.52(15) .
N1 C11 N2 109.3(3) .
N1 C11 C10 124.6(3) .
N2 C11 C10 126.1(3) .
O3 N1 C11 124.5(3) .
O3 N1 C12 123.5(4) .
C11 N1 C12 111.8(3) .
N1 C12 C14 106.0(5) .
N1 C12 C13 101.3(3) .
C14 C12 C13 111.1(6) .
N1 C12 C15 106.9(5) .
C14 C12 C15 116.5(6) .
C13 C12 C15 113.5(6) .
N2 C13 C16 110.9(3) .
N2 C13 C17 105.0(4) .
C16 C13 C17 107.5(4) .
N2 C13 C12 100.6(3) .
C16 C13 C12 117.5(5) .
C17 C13 C12 114.5(5) .
O4 N2 C11 126.7(3) .
O4 N2 C13 121.9(3) .
C11 N2 C13 110.7(3) .
C12 C14 H14A 109.5 .
C12 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
C12 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C12 C15 H15A 109.5 .
C12 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
C12 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
C13 C16 H16A 109.5 .
C13 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
C13 C16 H16C 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
C13 C17 H17A 109.5 .
C13 C17 H17B 109.5 .
H17A C17 H17B 109.5 .
C13 C17 H17C 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
C21 C18 C3 112.1(3) .
C21 C18 C19 108.1(3) .
C3 C18 C19 109.9(3) .
C21 C18 C20 107.9(3) .
C3 C18 C20 108.6(3) .
C19 C18 C20 110.2(3) .
C18 C19 H19A 109.5 .
C18 C19 H19B 109.5 .
H19A C19 H19B 109.5 .
C18 C19 H19C 109.5 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
C18 C20 H20A 109.5 .
C18 C20 H20B 109.5 .
H20A C20 H20B 109.5 .
C18 C20 H20C 109.5 .
H20A C20 H20C 109.5 .
H20B C20 H20C 109.5 .
C18 C21 H21A 109.5 .
C18 C21 H21B 109.5 .
H21A C21 H21B 109.5 .
C18 C21 H21C 109.5 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
N4 B1 N6 110.7(3) .
N4 B1 N8 108.9(3) .
N6 B1 N8 108.5(3) .
N4 B1 H1 109.6 .
N6 B1 H1 109.6 .
N8 B1 H1 109.6 .
C25 N3 N4 107.7(3) .
C25 N3 Zn1 138.3(3) .
N4 N3 Zn1 113.9(2) .
C23 N4 N3 108.9(4) .
C23 N4 B1 130.1(4) .
N3 N4 B1 121.0(2) .
C38 N5 N6 107.1(3) .
C38 N5 Zn1 137.5(2) .
N6 N5 Zn1 113.9(2) .
C36 N6 N5 109.9(3) .
C36 N6 B1 130.7(3) .
N5 N6 B1 119.4(3) .
C51 N7 N8 106.5(2) .
C51 N7 Zn1 142.19(19) .
N8 N7 Zn1 110.79(18) .
C49 N8 N7 110.0(2) .
C49 N8 B1 129.3(3) .
N7 N8 B1 120.6(3) .
C23 C22 H22A 109.5 .
C23 C22 H22B 109.5 .
H22A C22 H22B 109.5 .
C23 C22 H22C 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
N4 C23 C24 108.5(3) .
N4 C23 C22 122.1(5) .
C24 C23 C22 129.4(4) .
C23 C24 C25 105.5(3) .
C23 C24 H24 127.2 .
C25 C24 H24 127.2 .
N3 C25 C24 109.4(4) .
N3 C25 C26 123.6(3) .
C24 C25 C26 127.1(4) .
C27 C26 C31 116.8(4) .
C27 C26 C25 120.8(3) .
C31 C26 C25 122.4(3) .
C28 C27 C26 122.3(3) .
C28 C27 H27 118.8 .
C26 C27 H27 118.8 .
C27 C28 C29 121.0(4) .
C27 C28 H28 119.5 .
C29 C28 H28 119.5 .
C28 C29 C30 117.2(4) .
C28 C29 C32 121.6(4) .
C30 C29 C32 121.2(3) .
C31 C30 C29 121.9(3) .
C31 C30 H30 119.1 .
C29 C30 H30 119.1 .
C30 C31 C26 120.8(3) .
C30 C31 H31 119.6 .
C26 C31 H31 119.6 .
C34 C32 C33 111.1(10) .
C34 C32 C29 110.5(6) .
C33 C32 C29 115.1(5) .
C34 C32 H32 106.5 .
C33 C32 H32 106.5 .
C29 C32 H32 106.5 .
C32 C33 H33A 109.5 .
C32 C33 H33B 109.5 .
H33A C33 H33B 109.5 .
C32 C33 H33C 109.5 .
H33A C33 H33C 109.5 .
H33B C33 H33C 109.5 .
C32 C34 H34A 109.5 .
C32 C34 H34B 109.5 .
H34A C34 H34B 109.5 .
C32 C34 H34C 109.5 .
H34A C34 H34C 109.5 .
H34B C34 H34C 109.5 .
C36 C35 H35A 109.5 .
C36 C35 H35B 109.5 .
H35A C35 H35B 109.5 .
C36 C35 H35C 109.5 .
H35A C35 H35C 109.5 .
H35B C35 H35C 109.5 .
N6 C36 C37 107.5(3) .
N6 C36 C35 122.8(3) .
C37 C36 C35 129.6(4) .
C36 C37 C38 106.2(3) .
C36 C37 H37 126.9 .
C38 C37 H37 126.9 .
N5 C38 C37 109.4(3) .
N5 C38 C39 121.9(3) .
C37 C38 C39 128.6(3) .
C44 C39 C40 119.1(3) .
C44 C39 C38 121.6(3) .
C40 C39 C38 119.3(4) .
C41 C40 C39 120.0(4) .
C41 C40 H40 120.0 .
C39 C40 H40 120.0 .
C42 C41 C40 121.6(4) .
C42 C41 H41 119.2 .
C40 C41 H41 119.2 .
C41 C42 C43 119.2(4) .
C41 C42 C45 119.1(5) .
C43 C42 C45 121.7(5) .
C44 C43 C42 119.3(4) .
C44 C43 H43 120.3 .
C42 C43 H43 120.3 .
C43 C44 C39 120.6(4) .
C43 C44 H44 119.7 .
C39 C44 H44 119.7 .
C47 C45 C46 115.7(6) .
C47 C45 C42 117.8(6) .
C46 C45 C42 106.6(5) .
C47 C45 H45 105.2 .
C46 C45 H45 105.2 .
C42 C45 H45 105.2 .
C45 C46 H46A 109.5 .
C45 C46 H46B 109.5 .
H46A C46 H46B 109.5 .
C45 C46 H46C 109.5 .
H46A C46 H46C 109.5 .
H46B C46 H46C 109.5 .
C45 C47 H47A 109.5 .
C45 C47 H47B 109.5 .
H47A C47 H47B 109.5 .
C45 C47 H47C 109.5 .
H47A C47 H47C 109.5 .
H47B C47 H47C 109.5 .
C49 C48 H48A 109.5 .
C49 C48 H48B 109.5 .
H48A C48 H48B 109.5 .
C49 C48 H48C 109.5 .
H48A C48 H48C 109.5 .
H48B C48 H48C 109.5 .
N8 C49 C50 108.4(3) .
N8 C49 C48 122.1(3) .
C50 C49 C48 129.5(3) .
C49 C50 C51 105.4(3) .
C49 C50 H50 127.3 .
C51 C50 H50 127.3 .
N7 C51 C50 109.7(2) .
N7 C51 C52 121.7(4) .
C50 C51 C52 127.0(4) .
N7 C51 C52' 122.4(3) .
C50 C51 C52' 126.6(4) .
C52 C51 C52' 21.8(3) .
C53 C52 C57 117.9(6) .
C53 C52 C51 119.8(7) .
C57 C52 C51 122.3(5) .
C52 C53 C54 115.8(7) .
C52 C53 H53 122.1 .
C54 C53 H53 122.1 .
C55 C54 C53 126.7(5) .
C55 C54 H54 116.6 .
C53 C54 H54 116.6 .
C54 C55 C56 117.1(5) .
C54 C55 C58 120.0(5) .
C56 C55 C58 122.8(6) .
C57 C56 C55 121.6(6) .
C57 C56 H56 119.2 .
C55 C56 H56 119.2 .
C56 C57 C52 120.7(5) .
C56 C57 H57 119.6 .
C52 C57 H57 119.6 .
C60 C58 C59 101.2(15) .
C60 C58 C55 115.4(8) .
C59 C58 C55 112.6(7) .
C60 C58 H58 109.1 .
C59 C58 H58 109.1 .
C55 C58 H58 109.1 .
C58 C59 H59A 109.5 .
C58 C59 H59B 109.5 .
H59A C59 H59B 109.5 .
C58 C59 H59C 109.5 .
H59A C59 H59C 109.5 .
H59B C59 H59C 109.5 .
C58 C60 H60A 109.5 .
C58 C60 H60B 109.5 .
H60A C60 H60B 109.5 .
C58 C60 H60C 109.5 .
H60A C60 H60C 109.5 .
H60B C60 H60C 109.5 .
C53' C52' C57' 118.6(6) .
C53' C52' C51 122.9(6) .
C57' C52' C51 118.4(6) .
C54' C53' C52' 121.4(6) .
C54' C53' H53' 119.3 .
C52' C53' H53' 119.3 .
C53' C54' C55' 120.9(6) .
C53' C54' H54' 119.5 .
C55' C54' H54' 119.5 .
C54' C55' C58' 121.5(6) .
C52' C57' H57' 121.2 .
C59' C58' C55' 115.6(6) .
C59' C58' H58' 109.4 .
C55' C58' H58' 109.4 .
C58' C59' H59D 109.5 .
C58' C59' H59E 109.5 .
H59D C59' H59E 109.5 .
C58' C59' H59F 109.5 .
H59D C59' H59F 109.5 .
H59E C59' H59F 109.5 .
C1S O1S H1S 109.5 .
O1S C1S H1S1 109.5 .
O1S C1S H1S2 109.5 .
H1S1 C1S H1S2 109.5 .
O1S C1S H1S3 109.5 .
H1S1 C1S H1S3 109.5 .
H1S2 C1S H1S3 109.5 .
C2S O2S H2S 109.5 .
O2S C2S H2S1 109.5 .
O2S C2S H2S2 109.5 .
H2S1 C2S H2S2 109.5 .
O2S C2S H2S3 109.5 .
H2S1 C2S H2S3 109.5 .
H2S2 C2S H2S3 109.5 .
C3S O3S H3S 109.5 2_765
O3S C3S H3S1 109.5 2_765
O3S C3S H3S2 109.5 2_765
H3S1 C3S H3S2 109.5 .
O3S C3S H3S3 109.5 2_765
H3S1 C3S H3S3 109.5 .
H3S2 C3S H3S3 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.956(2) .
Zn1 N3 2.032(2) .
Zn1 N5 2.048(3) .
Zn1 O2 2.157(2) .
Zn1 N7 2.177(3) .
O1 C1 1.290(4) .
O2 C2 1.260(3) .
C1 C6 1.399(4) .
C1 C2 1.470(4) .
C2 C3 1.442(4) .
C3 C4 1.366(4) .
C3 C18 1.529(4) .
C4 C5 1.435(4) .
C4 H4 0.9500 .
C5 C6 1.385(4) .
C5 C7 1.454(4) .
C6 H6 0.9500 .
C7 C8 1.370(5) .
C7 S1 1.709(3) .
C8 C9 1.402(5) .
C8 H8 0.9500 .
C9 C10 1.357(5) .
C9 H9 0.9500 .
C10 C11 1.425(4) .
C10 S1 1.730(3) .
C11 N1 1.314(5) .
C11 N2 1.363(4) .
N1 O3 1.295(5) .
N1 C12 1.497(5) .
C12 C14 1.522(11) .
C12 C13 1.536(8) .
C12 C15 1.571(8) .
C13 N2 1.487(4) .
C13 C16 1.506(6) .
C13 C17 1.513(8) .
N2 O4 1.287(4) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C21 1.528(6) .
C18 C19 1.542(6) .
C18 C20 1.543(5) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
B1 N4 1.539(6) .
B1 N6 1.545(5) .
B1 N8 1.553(4) .
B1 H1 1.0000 .
N3 C25 1.340(5) .
N3 N4 1.362(4) .
N4 C23 1.359(4) .
N5 C38 1.333(4) .
N5 N6 1.370(4) .
N6 C36 1.358(5) .
N7 C51 1.342(4) .
N7 N8 1.369(3) .
N8 C49 1.332(4) .
C22 C23 1.508(6) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.373(7) .
C24 C25 1.402(5) .
C24 H24 0.9500 .
C25 C26 1.467(6) .
C26 C27 1.397(5) .
C26 C31 1.398(4) .
C27 C28 1.374(7) .
C27 H27 0.9500 .
C28 C29 1.384(5) .
C28 H28 0.9500 .
C29 C30 1.401(6) .
C29 C32 1.531(7) .
C30 C31 1.377(6) .
C30 H30 0.9500 .
C31 H31 0.9500 .
C32 C34 1.457(9) .
C32 C33 1.471(12) .
C32 H32 1.0000 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.489(5) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 C37 1.373(5) .
C37 C38 1.407(5) .
C37 H37 0.9500 .
C38 C39 1.463(5) .
C39 C44 1.387(5) .
C39 C40 1.394(5) .
C40 C41 1.371(6) .
C40 H40 0.9500 .
C41 C42 1.364(8) .
C41 H41 0.9500 .
C42 C43 1.412(7) .
C42 C45 1.509(6) .
C43 C44 1.384(5) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C45 C47 1.397(11) .
C45 C46 1.503(11) .
C45 H45 1.0000 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 C49 1.496(5) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C50 1.381(4) .
C50 C51 1.391(4) .
C50 H50 0.9500 .
C51 C52 1.452(7) .
C51 C52' 1.523(7) .
C52 C53 1.375(10) .
C52 C57 1.389(10) .
C53 C54 1.476(8) .
C53 H53 0.9500 .
C54 C55 1.225(8) .
C54 H54 0.9500 .
C55 C56 1.386(8) .
C55 C58 1.525(8) .
C56 C57 1.383(7) .
C56 H56 0.9500 .
C57 H57 0.9500 .
C58 C60 1.374(16) .
C58 C59 1.416(11) .
C58 H58 1.0000 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C52' C53' 1.389(9) .
C52' C57' 1.399(10) .
C53' C54' 1.385(8) .
C53' H53' 0.9500 .
C54' C55' 1.386(9) .
C54' H54' 0.9500 .
C55' C58' 1.536(10) .
C57' H57' 0.9500 .
C58' C59' 1.492(12) .
C58' H58' 1.0000 .
C59' H59D 0.9800 .
C59' H59E 0.9800 .
C59' H59F 0.9800 .
O1S C1S 1.402(14) .
O1S H1S 0.8400 .
C1S H1S1 0.9800 .
C1S H1S2 0.9800 .
C1S H1S3 0.9800 .
O2S C2S 1.53(2) .
O2S H2S 0.8400 .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
O3S C3S 1.41(2) 2_765
O3S H3S 0.8400 .
C3S O3S 1.41(2) 2_765
C3S H3S1 0.9800 .
C3S H3S2 0.9800 .
C3S H3S3 0.9800 .
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
N3 Zn1 O1 C1 -93.6(3)
N5 Zn1 O1 C1 81.6(3)
O2 Zn1 O1 C1 -6.9(3)
N7 Zn1 O1 C1 174.6(3)
O1 Zn1 O2 C2 6.0(2)
N3 Zn1 O2 C2 142.6(2)
N5 Zn1 O2 C2 -119.5(2)
N7 Zn1 O2 C2 24.2(11)
Zn1 O1 C1 C6 -169.7(3)
Zn1 O1 C1 C2 7.1(5)
Zn1 O2 C2 C3 176.0(2)
Zn1 O2 C2 C1 -4.1(3)
O1 C1 C2 O2 -1.6(5)
C6 C1 C2 O2 175.3(3)
O1 C1 C2 C3 178.3(3)
C6 C1 C2 C3 -4.8(5)
O2 C2 C3 C4 -175.3(3)
C1 C2 C3 C4 4.8(4)
O2 C2 C3 C18 4.2(5)
C1 C2 C3 C18 -175.7(3)
C2 C3 C4 C5 -1.0(5)
C18 C3 C4 C5 179.5(3)
C3 C4 C5 C6 -3.0(5)
C3 C4 C5 C7 174.4(3)
C4 C5 C6 C1 3.0(6)
C7 C5 C6 C1 -174.4(4)
O1 C1 C6 C5 177.6(4)
C2 C1 C6 C5 0.8(6)
C6 C5 C7 C8 12.6(7)
C4 C5 C7 C8 -164.7(6)
C6 C5 C7 S1 -171.3(3)
C4 C5 C7 S1 11.4(5)
C5 C7 C8 C9 177.9(5)
S1 C7 C8 C9 1.4(8)
C7 C8 C9 C10 0.8(10)
C8 C9 C10 C11 179.0(5)
C8 C9 C10 S1 -2.6(7)
C8 C7 S1 C10 -2.4(5)
C5 C7 S1 C10 -179.1(3)
C9 C10 S1 C7 2.9(4)
C11 C10 S1 C7 -178.6(3)
C9 C10 C11 N1 -179.8(5)
S1 C10 C11 N1 1.9(5)
C9 C10 C11 N2 -0.5(7)
S1 C10 C11 N2 -178.9(3)
N2 C11 N1 O3 -179.0(5)
C10 C11 N1 O3 0.4(7)
N2 C11 N1 C12 5.2(5)
C10 C11 N1 C12 -175.5(4)
O3 N1 C12 C14 -79.0(7)
C11 N1 C12 C14 97.0(6)
O3 N1 C12 C13 165.0(5)
C11 N1 C12 C13 -19.1(6)
O3 N1 C12 C15 45.9(8)
C11 N1 C12 C15 -138.1(5)
N1 C12 C13 N2 23.5(5)
C14 C12 C13 N2 -88.8(4)
C15 C12 C13 N2 137.6(4)
N1 C12 C13 C16 143.9(4)
C14 C12 C13 C16 31.7(6)
C15 C12 C13 C16 -101.9(6)
N1 C12 C13 C17 -88.5(5)
C14 C12 C13 C17 159.3(5)
C15 C12 C13 C17 25.7(6)
N1 C11 N2 O4 -176.6(4)
C10 C11 N2 O4 4.1(6)
N1 C11 N2 C13 12.2(4)
C10 C11 N2 C13 -167.1(3)
C16 C13 N2 O4 40.2(6)
C17 C13 N2 O4 -75.6(5)
C12 C13 N2 O4 165.3(4)
C16 C13 N2 C11 -148.1(4)
C17 C13 N2 C11 96.1(4)
C12 C13 N2 C11 -23.0(5)
C4 C3 C18 C21 -2.5(5)
C2 C3 C18 C21 178.0(3)
C4 C3 C18 C19 117.8(3)
C2 C3 C18 C19 -61.7(4)
C4 C3 C18 C20 -121.6(4)
C2 C3 C18 C20 58.9(4)
O1 Zn1 N3 C25 36.7(4)
N5 Zn1 N3 C25 -139.4(3)
O2 Zn1 N3 C25 -43.6(3)
N7 Zn1 N3 C25 132.0(3)
O1 Zn1 N3 N4 -146.91(19)
N5 Zn1 N3 N4 37.0(2)
O2 Zn1 N3 N4 132.8(2)
N7 Zn1 N3 N4 -51.5(2)
C25 N3 N4 C23 0.1(3)
Zn1 N3 N4 C23 -177.4(2)
C25 N3 N4 B1 -178.9(3)
Zn1 N3 N4 B1 3.6(3)
N6 B1 N4 C23 121.3(3)
N8 B1 N4 C23 -119.4(3)
N6 B1 N4 N3 -59.9(4)
N8 B1 N4 N3 59.4(4)
O1 Zn1 N5 C38 -45.1(4)
N3 Zn1 N5 C38 131.6(3)
O2 Zn1 N5 C38 35.3(4)
N7 Zn1 N5 C38 -141.8(3)
O1 Zn1 N5 N6 151.7(2)
N3 Zn1 N5 N6 -31.6(2)
O2 Zn1 N5 N6 -127.9(2)
N7 Zn1 N5 N6 55.1(2)
C38 N5 N6 C36 0.0(4)
Zn1 N5 N6 C36 168.2(3)
C38 N5 N6 B1 177.9(3)
Zn1 N5 N6 B1 -14.0(4)
N4 B1 N6 C36 -116.5(4)
N8 B1 N6 C36 124.0(4)
N4 B1 N6 N5 66.2(4)
N8 B1 N6 N5 -53.3(5)
O1 Zn1 N7 C51 2.0(4)
N3 Zn1 N7 C51 -134.7(3)
N5 Zn1 N7 C51 127.8(3)
O2 Zn1 N7 C51 -16.0(12)
O1 Zn1 N7 N8 -167.9(2)
N3 Zn1 N7 N8 55.3(2)
N5 Zn1 N7 N8 -42.1(2)
O2 Zn1 N7 N8 174.0(9)
C51 N7 N8 C49 -0.4(3)
Zn1 N7 N8 C49 173.1(2)
C51 N7 N8 B1 176.1(3)
Zn1 N7 N8 B1 -10.3(3)
N4 B1 N8 C49 123.3(4)
N6 B1 N8 C49 -116.1(4)
N4 B1 N8 N7 -52.5(4)
N6 B1 N8 N7 68.1(4)
N3 N4 C23 C24 -0.1(4)
B1 N4 C23 C24 178.8(3)
N3 N4 C23 C22 178.7(4)
B1 N4 C23 C22 -2.4(6)
N4 C23 C24 C25 0.0(4)
C22 C23 C24 C25 -178.7(4)
N4 N3 C25 C24 -0.1(4)
Zn1 N3 C25 C24 176.5(3)
N4 N3 C25 C26 180.0(3)
Zn1 N3 C25 C26 -3.4(5)
C23 C24 C25 N3 0.0(4)
C23 C24 C25 C26 179.9(3)
N3 C25 C26 C27 149.0(3)
C24 C25 C26 C27 -30.9(5)
N3 C25 C26 C31 -31.0(5)
C24 C25 C26 C31 149.2(3)
C31 C26 C27 C28 -1.2(6)
C25 C26 C27 C28 178.9(4)
C26 C27 C28 C29 -0.3(7)
C27 C28 C29 C30 1.6(6)
C27 C28 C29 C32 -177.9(4)
C28 C29 C30 C31 -1.5(6)
C32 C29 C30 C31 178.1(4)
C29 C30 C31 C26 0.0(5)
C27 C26 C31 C30 1.3(5)
C25 C26 C31 C30 -178.7(3)
C28 C29 C32 C34 85.6(9)
C30 C29 C32 C34 -94.0(9)
C28 C29 C32 C33 -41.3(10)
C30 C29 C32 C33 139.2(9)
N5 N6 C36 C37 0.0(5)
B1 N6 C36 C37 -177.5(4)
N5 N6 C36 C35 179.7(4)
B1 N6 C36 C35 2.2(7)
N6 C36 C37 C38 0.0(5)
C35 C36 C37 C38 -179.7(5)
N6 N5 C38 C37 -0.1(4)
Zn1 N5 C38 C37 -164.0(3)
N6 N5 C38 C39 -177.2(3)
Zn1 N5 C38 C39 18.9(6)
C36 C37 C38 N5 0.1(5)
C36 C37 C38 C39 177.0(4)
N5 C38 C39 C44 33.0(5)
C37 C38 C39 C44 -143.6(4)
N5 C38 C39 C40 -148.6(4)
C37 C38 C39 C40 34.9(6)
C44 C39 C40 C41 1.2(7)
C38 C39 C40 C41 -177.2(5)
C39 C40 C41 C42 -1.4(9)
C40 C41 C42 C43 -0.7(10)
C40 C41 C42 C45 178.4(6)
C41 C42 C43 C44 3.0(9)
C45 C42 C43 C44 -176.1(5)
C42 C43 C44 C39 -3.2(7)
C40 C39 C44 C43 1.1(6)
C38 C39 C44 C43 179.5(4)
C41 C42 C45 C47 -134.5(7)
C43 C42 C45 C47 44.7(9)
C41 C42 C45 C46 93.6(8)
C43 C42 C45 C46 -87.3(8)
N7 N8 C49 C50 0.6(4)
B1 N8 C49 C50 -175.6(3)
N7 N8 C49 C48 -178.0(4)
B1 N8 C49 C48 5.8(6)
N8 C49 C50 C51 -0.6(4)
C48 C49 C50 C51 177.9(4)
N8 N7 C51 C50 0.1(3)
Zn1 N7 C51 C50 -170.1(3)
N8 N7 C51 C52 -166.5(4)
Zn1 N7 C51 C52 23.3(6)
N8 N7 C51 C52' 167.7(4)
Zn1 N7 C51 C52' -2.4(6)
C49 C50 C51 N7 0.3(4)
C49 C50 C51 C52 166.0(4)
C49 C50 C51 C52' -166.7(4)
N7 C51 C52 C53 -155.1(5)
C50 C51 C52 C53 40.8(8)
C52' C51 C52 C53 -56.5(12)
N7 C51 C52 C57 24.2(8)
C50 C51 C52 C57 -139.9(5)
C52' C51 C52 C57 122.9(14)
C57 C52 C53 C54 2.1(10)
C51 C52 C53 C54 -178.6(5)
C52 C53 C54 C55 -4.5(10)
C53 C54 C55 C56 3.9(9)
C53 C54 C55 C58 179.9(7)
C54 C55 C56 C57 -1.2(9)
C58 C55 C56 C57 -177.1(7)
C55 C56 C57 C52 -0.8(10)
C53 C52 C57 C56 0.2(10)
C51 C52 C57 C56 -179.2(5)
C54 C55 C58 C60 -149.8(16)
C56 C55 C58 C60 26.0(18)
C54 C55 C58 C59 94.6(9)
C56 C55 C58 C59 -89.6(11)
N7 C51 C52' C53' -47.0(8)
C50 C51 C52' C53' 118.5(6)
C52 C51 C52' C53' -142.2(16)
N7 C51 C52' C57' 135.7(6)
C50 C51 C52' C57' -58.7(8)
C52 C51 C52' C57' 40.6(11)
C57' C52' C53' C54' -2.9(10)
C51 C52' C53' C54' 179.9(5)
C52' C53' C54' C55' 1.9(10)
C53' C54' C55' C58' 178.4(7)
C54' C55' C58' C59' -6.6(12)
