#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/72/2227216.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_2227216
loop_
_publ_author_name
'Alzaalouk, Amna Salem'
'Baba, Ibrahim'
'Mohamed Tahir, Mohamed Ibrahim'
'Ng, Seik Weng'
'Tiekink, Edward R. T.'
_publ_section_title
;
 Bis(N-sec-butyl-N-n-propyldithiocarbamato-κ²S,S')(1,10-phenanthroline-κ²N,N')zinc(II)
;
_journal_coeditor_code           BT5329
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1165
_journal_page_last               m1166
_journal_paper_doi               10.1107/S1600536810033672
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn (C8 H16 N S2)2 (C12 H8 N2)]'
_chemical_formula_moiety         'C28 H40 N4 S4 Zn'
_chemical_formula_sum            'C28 H40 N4 S4 Zn'
_chemical_formula_weight         626.25
_chemical_name_systematic
;
Bis(N-sec-butyl-N-n-propyldithiocarbamato-
κ²S,S')(1,10-phenanthroline-κ²N,N')zinc(II)
;
_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                92.727(3)
_cell_angle_beta                 90.998(3)
_cell_angle_gamma                103.368(3)
_cell_formula_units_Z            4
_cell_length_a                   13.4195(5)
_cell_length_b                   14.3946(5)
_cell_length_c                   16.6444(5)
_cell_measurement_reflns_used    25754
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      2.2
_cell_volume                     3123.18(19)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction, 2010)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1952
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Oxford Diffraction Xcaliber Eos Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_av_sigmaI/netI    0.037
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            53206
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.078
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis Pro; Oxford Diffraction, 2010)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.322
_refine_diff_density_min         -0.594
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     790
_refine_ls_number_reflns         14179
_refine_ls_number_restraints     302
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0566P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.0988
_reflns_number_gt                10260
_reflns_number_total             14179
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt5329.cif
_cod_data_source_block           I
_cod_original_cell_volume        3123.18(18)
_cod_database_code               2227216
_cod_database_fobs_code          2227216
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.239825(18) 0.874711(17) 0.166771(14) 0.02154(7) Uani d . 1 . .
Zn Zn2 0.801467(18) 0.639792(17) 0.331410(14) 0.02174(7) Uani d . 1 . .
S S1 0.35079(4) 1.00240(4) 0.25789(3) 0.02757(13) Uani d . 1 . .
S S2 0.12697(4) 0.96605(4) 0.24166(3) 0.02515(13) Uani d . 1 . .
S S3 0.23307(4) 0.72779(4) 0.24177(3) 0.02953(14) Uani d . 1 . .
S S4 0.36271(5) 0.78842(4) 0.10466(3) 0.02983(14) Uani d . 1 . .
S S5 0.79867(4) 0.78922(4) 0.26012(3) 0.02810(13) Uani d . 1 . .
S S6 0.67551(4) 0.71816(4) 0.39812(3) 0.02944(13) Uani d . 1 . .
S S7 0.68307(4) 0.50772(4) 0.25064(4) 0.02980(14) Uani d . 1 . .
S S8 0.90639(4) 0.56207(4) 0.23704(3) 0.02479(13) Uani d . 1 . .
N N1 0.23999(13) 1.10333(14) 0.34135(11) 0.0317(5) Uani d D 1 . .
N N2 0.37212(14) 0.63516(13) 0.18675(11) 0.0293(4) Uani d D 1 . .
N N3 0.25422(13) 0.96448(13) 0.06232(10) 0.0242(4) Uani d . 1 . .
N N4 0.09827(13) 0.81818(12) 0.09271(10) 0.0218(4) Uani d . 1 . .
N N5 0.66886(13) 0.88235(13) 0.33127(11) 0.0289(4) Uani d D 1 . .
N N6 0.78352(14) 0.42815(15) 0.13972(13) 0.0452(6) Uani d D 1 . .
N N7 0.80350(14) 0.55248(13) 0.43810(11) 0.0260(4) Uani d . 1 . .
N N8 0.94593(13) 0.70603(12) 0.39861(10) 0.0224(4) Uani d . 1 . .
C C1 0.23924(16) 1.03239(14) 0.28596(12) 0.0224(5) Uani d D 1 A .
C C2 0.33750(16) 1.15812(17) 0.37841(13) 0.0342(6) Uani d DU 1 A .
H H2A 0.3815 1.1133 0.3893 0.041 Uiso calc R 1 . .
H H2B 0.3233 1.1872 0.4308 0.041 Uiso calc R 1 . .
C C3 0.39618(19) 1.23626(19) 0.32837(15) 0.0455(7) Uani d DU 1 . .
H H3A 0.4049 1.2091 0.2739 0.055 Uiso calc R 1 A .
H H3B 0.3565 1.2858 0.3227 0.055 Uiso calc R 1 . .
C C4 0.5000(2) 1.2816(2) 0.36624(19) 0.0721(10) Uani d DU 1 A .
H H4A 0.5362 1.3319 0.3325 0.108 Uiso calc R 1 . .
H H4B 0.5398 1.2329 0.3711 0.108 Uiso calc R 1 . .
H H4C 0.4915 1.3096 0.4198 0.108 Uiso calc R 1 . .
C C5 0.1437(4) 1.1151(4) 0.3785(4) 0.045(2) Uani d PDU 0.551(6) A 1
H H5 0.0854 1.0719 0.3473 0.054 Uiso calc PR 0.551(6) A 1
C C6 0.1371(5) 1.2168(4) 0.3660(3) 0.0583(19) Uani d PDU 0.551(6) A 1
H H6A 0.1984 1.2607 0.3917 0.070 Uiso calc PR 0.551(6) A 1
H H6B 0.0763 1.2288 0.3936 0.070 Uiso calc PR 0.551(6) A 1
C C7 0.1300(10) 1.2400(7) 0.2786(4) 0.077(3) Uani d PDU 0.551(6) A 1
H H7A 0.1256 1.3068 0.2755 0.115 Uiso calc PR 0.551(6) A 1
H H7B 0.0688 1.1979 0.2528 0.115 Uiso calc PR 0.551(6) A 1
H H7C 0.1911 1.2304 0.2511 0.115 Uiso calc PR 0.551(6) A 1
C C8 0.1342(9) 1.0898(6) 0.4651(4) 0.057(3) Uani d PDU 0.551(6) A 1
H H8A 0.1391 1.0233 0.4696 0.086 Uiso calc PR 0.551(6) A 1
H H8B 0.0679 1.0972 0.4846 0.086 Uiso calc PR 0.551(6) A 1
H H8C 0.1895 1.1322 0.4975 0.086 Uiso calc PR 0.551(6) A 1
C C5' 0.1483(5) 1.1437(5) 0.3539(4) 0.035(2) Uani d PDU 0.449(6) A 2
H H5' 0.0902 1.0922 0.3309 0.041 Uiso calc PR 0.449(6) A 2
C C6' 0.1248(5) 1.1511(4) 0.4421(3) 0.0372(17) Uani d PDU 0.449(6) A 2
H H6'A 0.1728 1.2079 0.4679 0.045 Uiso calc PR 0.449(6) A 2
H H6'B 0.0546 1.1610 0.4472 0.045 Uiso calc PR 0.449(6) A 2
C C7' 0.1329(12) 1.0645(7) 0.4866(6) 0.047(2) Uani d PDU 0.449(6) A 2
H H7'A 0.1155 1.0734 0.5429 0.071 Uiso calc PR 0.449(6) A 2
H H7'B 0.2030 1.0558 0.4840 0.071 Uiso calc PR 0.449(6) A 2
H H7'C 0.0853 1.0079 0.4618 0.071 Uiso calc PR 0.449(6) A 2
C C8' 0.1378(10) 1.2314(7) 0.3107(5) 0.062(3) Uani d PDU 0.449(6) A 2
H H8'A 0.1546 1.2239 0.2541 0.094 Uiso calc PR 0.449(6) A 2
H H8'B 0.1847 1.2881 0.3359 0.094 Uiso calc PR 0.449(6) A 2
H H8'C 0.0672 1.2388 0.3142 0.094 Uiso calc PR 0.449(6) A 2
C C9 0.32818(16) 0.70920(15) 0.17887(13) 0.0245(5) Uani d D 1 B .
C C10 0.44458(17) 0.61559(17) 0.12801(15) 0.0392(6) Uani d DU 1 B .
H H10A 0.4203 0.6278 0.0739 0.047 Uiso calc R 1 . .
H H10B 0.4451 0.5469 0.1282 0.047 Uiso calc R 1 . .
C C11 0.55093(17) 0.67274(19) 0.14187(16) 0.0450(7) Uani d DU 1 . .
H H11A 0.5780 0.6578 0.1942 0.054 Uiso calc R 1 B .
H H11B 0.5513 0.7417 0.1440 0.054 Uiso calc R 1 . .
C C12 0.6207(2) 0.6506(2) 0.07366(19) 0.0656(10) Uani d DU 1 B .
H H12A 0.6905 0.6891 0.0838 0.098 Uiso calc R 1 . .
H H12B 0.5943 0.6660 0.0219 0.098 Uiso calc R 1 . .
H H12C 0.6213 0.5825 0.0722 0.098 Uiso calc R 1 . .
C C13 0.3381(3) 0.5637(3) 0.2476(2) 0.0340(16) Uiso d PD 0.725(5) B 1
H H13 0.3127 0.6004 0.2922 0.041 Uiso calc PR 0.725(5) B 1
C C14 0.2466(3) 0.4848(3) 0.2225(3) 0.0404(11) Uani d PDU 0.725(5) B 1
H H14A 0.1908 0.5138 0.2041 0.048 Uiso calc PR 0.725(5) B 1
H H14B 0.2225 0.4484 0.2703 0.048 Uiso calc PR 0.725(5) B 1
C C15 0.2658(4) 0.4155(3) 0.1566(2) 0.0670(15) Uani d PDU 0.725(5) B 1
H H15A 0.2027 0.3666 0.1443 0.101 Uiso calc PR 0.725(5) B 1
H H15B 0.3198 0.3850 0.1746 0.101 Uiso calc PR 0.725(5) B 1
H H15C 0.2874 0.4502 0.1083 0.101 Uiso calc PR 0.725(5) B 1
C C16 0.4247(3) 0.5297(4) 0.2862(3) 0.0372(12) Uani d PDU 0.725(5) B 1
H H16A 0.4810 0.5847 0.3013 0.056 Uiso calc PR 0.725(5) B 1
H H16B 0.4489 0.4864 0.2480 0.056 Uiso calc PR 0.725(5) B 1
H H16C 0.4004 0.4957 0.3344 0.056 Uiso calc PR 0.725(5) B 1
C C13' 0.3510(9) 0.5757(8) 0.2572(5) 0.027(3) Uiso d PD 0.275(5) B 2
H H13' 0.3149 0.6094 0.2972 0.033 Uiso calc PR 0.275(5) B 2
C C14' 0.4455(9) 0.5609(11) 0.2977(8) 0.064(6) Uani d PDU 0.275(5) B 2
H H14C 0.4817 0.5282 0.2580 0.076 Uiso calc PR 0.275(5) B 2
H H14D 0.4907 0.6246 0.3116 0.076 Uiso calc PR 0.275(5) B 2
C C15' 0.4339(7) 0.5057(7) 0.3715(5) 0.050(3) Uani d PDU 0.275(5) B 2
H H15D 0.3776 0.4489 0.3631 0.075 Uiso calc PR 0.275(5) B 2
H H15E 0.4189 0.5458 0.4169 0.075 Uiso calc PR 0.275(5) B 2
H H15F 0.4976 0.4861 0.3833 0.075 Uiso calc PR 0.275(5) B 2
C C16' 0.2764(14) 0.4862(13) 0.2259(16) 0.158(12) Uani d PDU 0.275(5) B 2
H H16D 0.3066 0.4564 0.1813 0.237 Uiso calc PR 0.275(5) B 2
H H16E 0.2132 0.5022 0.2069 0.237 Uiso calc PR 0.275(5) B 2
H H16F 0.2608 0.4416 0.2691 0.237 Uiso calc PR 0.275(5) B 2
C C17 0.33347(18) 1.03520(17) 0.04694(14) 0.0329(5) Uani d . 1 . .
H H17 0.3930 1.0462 0.0810 0.040 Uiso calc R 1 . .
C C18 0.33270(19) 1.09401(18) -0.01748(15) 0.0397(6) Uani d . 1 . .
H H18 0.3911 1.1434 -0.0269 0.048 Uiso calc R 1 . .
C C19 0.24760(19) 1.07993(18) -0.06662(14) 0.0362(6) Uani d . 1 . .
H H19 0.2453 1.1210 -0.1093 0.043 Uiso calc R 1 . .
C C20 0.16330(17) 1.00413(16) -0.05364(13) 0.0278(5) Uani d . 1 . .
C C21 0.17103(16) 0.94775(15) 0.01207(12) 0.0228(5) Uani d . 1 . .
C C22 0.07059(18) 0.98366(18) -0.10259(13) 0.0333(6) Uani d . 1 . .
H H22 0.0654 1.0209 -0.1474 0.040 Uiso calc R 1 . .
C C23 -0.00922(18) 0.91165(17) -0.08521(13) 0.0315(5) Uani d . 1 . .
H H23 -0.0701 0.8998 -0.1178 0.038 Uiso calc R 1 . .
C C24 -0.00404(16) 0.85280(16) -0.01878(13) 0.0262(5) Uani d . 1 . .
C C25 0.08632(15) 0.87023(15) 0.02919(12) 0.0216(4) Uani d . 1 . .
C C26 -0.08585(17) 0.77978(17) 0.00372(14) 0.0323(6) Uani d . 1 . .
H H26 -0.1488 0.7656 -0.0264 0.039 Uiso calc R 1 . .
C C27 -0.07429(17) 0.72921(17) 0.06938(14) 0.0322(5) Uani d . 1 . .
H H27 -0.1295 0.6803 0.0857 0.039 Uiso calc R 1 . .
C C28 0.01936(16) 0.74993(16) 0.11228(13) 0.0268(5) Uani d . 1 . .
H H28A 0.0267 0.7136 0.1573 0.032 Uiso calc R 1 . .
C C29 0.70977(16) 0.80548(15) 0.33003(13) 0.0260(5) Uani d D 1 C .
C C30 0.59164(16) 0.89209(18) 0.39022(15) 0.0386(6) Uani d DU 1 C .
H H30A 0.5907 0.9605 0.3976 0.046 Uiso calc R 1 . .
H H30B 0.6122 0.8712 0.4425 0.046 Uiso calc R 1 . .
C C31 0.48387(16) 0.83533(19) 0.36736(15) 0.0405(6) Uani d DU 1 . .
H H31A 0.4627 0.8557 0.3150 0.049 Uiso calc R 1 C .
H H31B 0.4838 0.7666 0.3609 0.049 Uiso calc R 1 . .
C C32 0.4074(2) 0.8491(3) 0.42999(17) 0.0604(9) Uani d DU 1 C .
H H32A 0.3391 0.8113 0.4132 0.091 Uiso calc R 1 . .
H H32B 0.4061 0.9169 0.4356 0.091 Uiso calc R 1 . .
H H32C 0.4275 0.8281 0.4817 0.091 Uiso calc R 1 . .
C C33 0.7071(4) 0.9658(3) 0.2849(3) 0.0330(17) Uiso d PD 0.587(6) C 1
H H33 0.7536 0.9481 0.2436 0.040 Uiso calc PR 0.587(6) C 1
C C34 0.7694(5) 1.0455(5) 0.3393(3) 0.048(2) Uani d PDU 0.587(6) C 1
H H34A 0.8180 1.0205 0.3727 0.057 Uiso calc PR 0.587(6) C 1
H H34B 0.7234 1.0712 0.3756 0.057 Uiso calc PR 0.587(6) C 1
C C35 0.8275(6) 1.1239(5) 0.2903(4) 0.110(3) Uani d PDU 0.587(6) C 1
H H35A 0.8695 1.1744 0.3262 0.165 Uiso calc PR 0.587(6) C 1
H H35B 0.7791 1.1505 0.2591 0.165 Uiso calc PR 0.587(6) C 1
H H35C 0.8719 1.0981 0.2535 0.165 Uiso calc PR 0.587(6) C 1
C C36 0.6203(5) 0.9954(6) 0.2410(5) 0.0475(17) Uani d PDU 0.587(6) C 1
H H36A 0.5812 0.9411 0.2073 0.071 Uiso calc PR 0.587(6) C 1
H H36B 0.6486 1.0485 0.2072 0.071 Uiso calc PR 0.587(6) C 1
H H36C 0.5750 1.0157 0.2803 0.071 Uiso calc PR 0.587(6) C 1
C C33' 0.6986(5) 0.9574(4) 0.2709(4) 0.032(2) Uiso d PD 0.413(6) C 2
H H33' 0.7432 0.9326 0.2317 0.039 Uiso calc PR 0.413(6) C 2
C C34' 0.7623(6) 1.0510(6) 0.3072(6) 0.047(3) Uani d PDU 0.413(6) C 2
H H34C 0.7738 1.0984 0.2651 0.056 Uiso calc PR 0.413(6) C 2
H H34D 0.7228 1.0749 0.3500 0.056 Uiso calc PR 0.413(6) C 2
C C35' 0.8640(5) 1.0453(6) 0.3423(5) 0.071(3) Uani d PDU 0.413(6) C 2
H H35D 0.8970 1.1068 0.3698 0.107 Uiso calc PR 0.413(6) C 2
H H35E 0.9076 1.0305 0.2992 0.107 Uiso calc PR 0.413(6) C 2
H H35F 0.8541 0.9950 0.3810 0.107 Uiso calc PR 0.413(6) C 2
C C36' 0.6090(7) 0.9754(7) 0.2220(6) 0.032(2) Uiso d PD 0.413(6) C 2
H H36D 0.5718 0.9155 0.1944 0.048 Uiso calc PR 0.413(6) C 2
H H36E 0.6345 1.0225 0.1821 0.048 Uiso calc PR 0.413(6) C 2
H H36F 0.5627 0.9999 0.2579 0.048 Uiso calc PR 0.413(6) C 2
C C37 0.79047(17) 0.49164(15) 0.20281(13) 0.0273(5) Uani d D 1 D .
C C38 0.6826(2) 0.3684(2) 0.11202(16) 0.0580(9) Uani d DU 1 D .
H H38A 0.6862 0.3480 0.0547 0.070 Uiso calc R 1 . .
H H38B 0.6309 0.4074 0.1159 0.070 Uiso calc R 1 . .
C C39 0.6487(2) 0.2819(2) 0.15941(19) 0.0749(11) Uani d DU 1 . .
H H39A 0.6487 0.3012 0.2173 0.090 Uiso calc R 1 D .
H H39B 0.6968 0.2396 0.1523 0.090 Uiso calc R 1 . .
C C40 0.5406(3) 0.2280(3) 0.1309(2) 0.1136(18) Uani d DU 1 D .
H H40A 0.5184 0.1715 0.1624 0.170 Uiso calc R 1 . .
H H40B 0.5411 0.2082 0.0739 0.170 Uiso calc R 1 . .
H H40C 0.4931 0.2701 0.1384 0.170 Uiso calc R 1 . .
C C41 0.8671(4) 0.4267(4) 0.0836(3) 0.0364(15) Uani d PDU 0.557(6) D 1
H H41 0.9292 0.4751 0.1045 0.044 Uiso calc PR 0.557(6) D 1
C C42 0.8886(4) 0.3293(4) 0.0892(3) 0.0545(18) Uani d PDU 0.557(6) D 1
H H42A 0.9471 0.3258 0.0547 0.065 Uiso calc PR 0.557(6) D 1
H H42B 0.8282 0.2812 0.0668 0.065 Uiso calc PR 0.557(6) D 1
C C43 0.9128(9) 0.3019(7) 0.1721(5) 0.066(3) Uani d PDU 0.557(6) D 1
H H43A 0.9247 0.2371 0.1691 0.100 Uiso calc PR 0.557(6) D 1
H H43B 0.8551 0.3036 0.2070 0.100 Uiso calc PR 0.557(6) D 1
H H43C 0.9744 0.3470 0.1943 0.100 Uiso calc PR 0.557(6) D 1
C C44 0.8444(9) 0.4498(6) -0.0015(4) 0.046(2) Uani d PDU 0.557(6) D 1
H H44A 0.8313 0.5140 -0.0013 0.069 Uiso calc PR 0.557(6) D 1
H H44B 0.7838 0.4030 -0.0234 0.069 Uiso calc PR 0.557(6) D 1
H H44C 0.9032 0.4473 -0.0349 0.069 Uiso calc PR 0.557(6) D 1
C C41' 0.8808(5) 0.4012(6) 0.1153(3) 0.045(2) Uani d PDU 0.443(6) D 2
H H41' 0.9334 0.4630 0.1218 0.054 Uiso calc PR 0.443(6) D 2
C C42' 0.8747(5) 0.3790(5) 0.0256(3) 0.053(2) Uani d PDU 0.443(6) D 2
H H42C 0.9399 0.3643 0.0086 0.064 Uiso calc PR 0.443(6) D 2
H H42D 0.8193 0.3211 0.0132 0.064 Uiso calc PR 0.443(6) D 2
C C43' 0.8546(13) 0.4592(9) -0.0221(6) 0.062(4) Uani d PDU 0.443(6) D 2
H H43D 0.8591 0.5161 0.0138 0.093 Uiso calc PR 0.443(6) D 2
H H43E 0.7860 0.4401 -0.0474 0.093 Uiso calc PR 0.443(6) D 2
H H43F 0.9058 0.4739 -0.0638 0.093 Uiso calc PR 0.443(6) D 2
C C44' 0.9294(11) 0.3322(8) 0.1591(6) 0.062(3) Uani d PDU 0.443(6) D 2
H H44D 0.8851 0.2676 0.1525 0.093 Uiso calc PR 0.443(6) D 2
H H44E 0.9380 0.3519 0.2165 0.093 Uiso calc PR 0.443(6) D 2
H H44F 0.9964 0.3323 0.1367 0.093 Uiso calc PR 0.443(6) D 2
C C45 0.73245(19) 0.47705(18) 0.45705(15) 0.0377(6) Uani d . 1 . .
H H45 0.6738 0.4561 0.4224 0.045 Uiso calc R 1 . .
C C46 0.7400(2) 0.4268(2) 0.52591(16) 0.0456(7) Uani d . 1 . .
H H46 0.6870 0.3732 0.5374 0.055 Uiso calc R 1 . .
C C47 0.8238(2) 0.45501(19) 0.57653(15) 0.0408(7) Uani d . 1 . .
H H47 0.8302 0.4210 0.6231 0.049 Uiso calc R 1 . .
C C48 0.90100(19) 0.53560(18) 0.55858(13) 0.0329(6) Uani d . 1 . .
C C49 0.88660(17) 0.58166(16) 0.48816(12) 0.0253(5) Uani d . 1 . .
C C50 0.9926(2) 0.5698(2) 0.60707(14) 0.0389(6) Uani d . 1 . .
H H50 1.0019 0.5391 0.6550 0.047 Uiso calc R 1 . .
C C51 1.0654(2) 0.6444(2) 0.58583(14) 0.0389(6) Uani d . 1 . .
H H51 1.1258 0.6651 0.6187 0.047 Uiso calc R 1 . .
C C52 1.05418(17) 0.69385(17) 0.51424(13) 0.0295(5) Uani d . 1 . .
C C53 0.96394(16) 0.66307(16) 0.46640(12) 0.0230(5) Uani d . 1 . .
C C54 1.12855(18) 0.77028(19) 0.48772(14) 0.0360(6) Uani d . 1 . .
H H54 1.1909 0.7931 0.5178 0.043 Uiso calc R 1 . .
C C55 1.11122(17) 0.81217(17) 0.41822(14) 0.0331(5) Uani d . 1 . .
H H55 1.1619 0.8633 0.3993 0.040 Uiso calc R 1 . .
C C56 1.01803(16) 0.77887(16) 0.37545(13) 0.0276(5) Uani d . 1 . .
H H56 1.0059 0.8095 0.3281 0.033 Uiso calc R 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 Zn1 N4 . . 74.71(6) ?
N3 Zn1 S3 . . 157.35(5) ?
N4 Zn1 S3 . . 96.54(5) ?
N3 Zn1 S4 . . 89.08(5) ?
N4 Zn1 S4 . . 102.50(5) ?
S3 Zn1 S4 . . 72.192(19) ?
N3 Zn1 S1 . . 94.18(5) ?
N4 Zn1 S1 . . 151.09(5) ?
S3 Zn1 S1 . . 102.47(2) ?
S4 Zn1 S1 . . 103.93(2) ?
N3 Zn1 S2 . . 93.96(5) ?
N4 Zn1 S2 . . 82.85(5) ?
S3 Zn1 S2 . . 105.81(2) ?
S4 Zn1 S2 . . 174.40(2) ?
S1 Zn1 S2 . . 71.186(18) ?
N8 Zn2 N7 . . 74.40(7) ?
N8 Zn2 S6 . . 102.68(5) ?
N7 Zn2 S6 . . 89.67(5) ?
N8 Zn2 S7 . . 153.90(5) ?
N7 Zn2 S7 . . 93.72(5) ?
S6 Zn2 S7 . . 100.36(2) ?
N8 Zn2 S5 . . 93.35(5) ?
N7 Zn2 S5 . . 155.36(5) ?
S6 Zn2 S5 . . 71.94(2) ?
S7 Zn2 S5 . . 105.38(2) ?
N8 Zn2 S8 . . 87.39(5) ?
N7 Zn2 S8 . . 99.97(5) ?
S6 Zn2 S8 . . 167.69(2) ?
S7 Zn2 S8 . . 71.587(19) ?
S5 Zn2 S8 . . 100.75(2) ?
C1 S1 Zn1 . . 86.21(7) ?
C1 S2 Zn1 . . 85.43(7) ?
C9 S3 Zn1 . . 85.23(7) ?
C9 S4 Zn1 . . 85.31(7) ?
C29 S5 Zn2 . . 85.15(7) ?
C29 S6 Zn2 . . 86.06(7) ?
C37 S7 Zn2 . . 85.90(7) ?
C37 S8 Zn2 . . 85.13(7) ?
C1 N1 C2 . . 120.16(18) ?
C1 N1 C5 . . 120.8(3) ?
C2 N1 C5 . . 117.9(3) ?
C1 N1 C5' . . 121.6(4) ?
C2 N1 C5' . . 116.8(4) ?
C9 N2 C10 . . 120.25(18) ?
C9 N2 C13 . . 121.4(2) ?
C10 N2 C13 . . 117.8(2) ?
C9 N2 C13' . . 120.2(5) ?
C10 N2 C13' . . 119.4(5) ?
C17 N3 C21 . . 118.16(19) ?
C17 N3 Zn1 . . 126.42(15) ?
C21 N3 Zn1 . . 115.32(13) ?
C28 N4 C25 . . 118.08(18) ?
C28 N4 Zn1 . . 125.97(14) ?
C25 N4 Zn1 . . 114.93(13) ?
C29 N5 C33 . . 123.7(3) ?
C29 N5 C30 . . 120.03(19) ?
C33 N5 C30 . . 115.6(3) ?
C29 N5 C33' . . 120.8(4) ?
C30 N5 C33' . . 119.2(4) ?
C37 N6 C41 . . 124.0(3) ?
C37 N6 C38 . . 120.24(19) ?
C41 N6 C38 . . 114.5(3) ?
C37 N6 C41' . . 116.8(3) ?
C38 N6 C41' . . 120.7(3) ?
C45 N7 C49 . . 117.9(2) ?
C45 N7 Zn2 . . 126.87(16) ?
C49 N7 Zn2 . . 115.19(14) ?
C56 N8 C53 . . 118.30(19) ?
C56 N8 Zn2 . . 125.75(14) ?
C53 N8 Zn2 . . 115.78(14) ?
N1 C1 S1 . . 121.14(16) ?
N1 C1 S2 . . 121.67(16) ?
S1 C1 S2 . . 117.17(12) ?
N1 C2 C3 . . 114.70(19) ?
N1 C2 H2A . . 108.6 ?
C3 C2 H2A . . 108.6 ?
N1 C2 H2B . . 108.6 ?
C3 C2 H2B . . 108.6 ?
H2A C2 H2B . . 107.6 ?
C4 C3 C2 . . 111.4(2) ?
C4 C3 H3A . . 109.4 ?
C2 C3 H3A . . 109.4 ?
C4 C3 H3B . . 109.4 ?
C2 C3 H3B . . 109.4 ?
H3A C3 H3B . . 108.0 ?
C3 C4 H4A . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C3 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
N1 C5 C8 . . 114.4(6) ?
N1 C5 C6 . . 106.3(4) ?
C8 C5 C6 . . 113.1(5) ?
N1 C5 H5 . . 107.6 ?
C8 C5 H5 . . 107.6 ?
C6 C5 H5 . . 107.6 ?
C5 C6 C7 . . 114.4(5) ?
C5 C6 H6A . . 108.7 ?
C7 C6 H6A . . 108.7 ?
C5 C6 H6B . . 108.7 ?
C7 C6 H6B . . 108.7 ?
H6A C6 H6B . . 107.6 ?
C6 C7 H7A . . 109.5 ?
C6 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C6 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C5 C8 H8A . . 109.5 ?
C5 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C5 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
N1 C5' C6' . . 111.4(4) ?
N1 C5' C8' . . 120.0(6) ?
C6' C5' C8' . . 112.2(5) ?
N1 C5' H5' . . 103.7 ?
C6' C5' H5' . . 103.7 ?
C8' C5' H5' . . 103.7 ?
C7' C6' C5' . . 113.6(5) ?
C7' C6' H6'A . . 108.8 ?
C5' C6' H6'A . . 108.8 ?
C7' C6' H6'B . . 108.8 ?
C5' C6' H6'B . . 108.8 ?
H6'A C6' H6'B . . 107.7 ?
C6' C7' H7'A . . 109.5 ?
C6' C7' H7'B . . 109.5 ?
H7'A C7' H7'B . . 109.5 ?
C6' C7' H7'C . . 109.5 ?
H7'A C7' H7'C . . 109.5 ?
H7'B C7' H7'C . . 109.5 ?
C5' C8' H8'A . . 109.5 ?
C5' C8' H8'B . . 109.5 ?
H8'A C8' H8'B . . 109.5 ?
C5' C8' H8'C . . 109.5 ?
H8'A C8' H8'C . . 109.5 ?
H8'B C8' H8'C . . 109.5 ?
N2 C9 S4 . . 121.47(16) ?
N2 C9 S3 . . 121.44(16) ?
S4 C9 S3 . . 117.08(12) ?
N2 C10 C11 . . 114.7(2) ?
N2 C10 H10A . . 108.6 ?
C11 C10 H10A . . 108.6 ?
N2 C10 H10B . . 108.6 ?
C11 C10 H10B . . 108.6 ?
H10A C10 H10B . . 107.6 ?
C10 C11 C12 . . 110.7(2) ?
C10 C11 H11A . . 109.5 ?
C12 C11 H11A . . 109.5 ?
C10 C11 H11B . . 109.5 ?
C12 C11 H11B . . 109.5 ?
H11A C11 H11B . . 108.1 ?
C11 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C11 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
N2 C13 C14 . . 115.2(3) ?
N2 C13 C16 . . 113.5(3) ?
C14 C13 C16 . . 114.0(3) ?
N2 C13 H13 . . 104.1 ?
C14 C13 H13 . . 104.1 ?
C16 C13 H13 . . 104.1 ?
C13 C14 C15 . . 114.9(4) ?
C13 C14 H14A . . 108.5 ?
C15 C14 H14A . . 108.5 ?
C13 C14 H14B . . 108.5 ?
C15 C14 H14B . . 108.5 ?
H14A C14 H14B . . 107.5 ?
C14 C15 H15A . . 109.5 ?
C14 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C14 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 ?
N2 C13' C14' . . 113.2(7) ?
N2 C13' C16' . . 104.6(12) ?
C14' C13' C16' . . 115.4(8) ?
N2 C13' H13' . . 107.8 ?
C14' C13' H13' . . 107.8 ?
C16' C13' H13' . . 107.8 ?
C15' C14' C13' . . 118.0(7) ?
C15' C14' H14C . . 107.8 ?
C13' C14' H14C . . 107.8 ?
C15' C14' H14D . . 107.8 ?
C13' C14' H14D . . 107.8 ?
H14C C14' H14D . . 107.2 ?
C14' C15' H15D . . 109.5 ?
C14' C15' H15E . . 109.5 ?
H15D C15' H15E . . 109.5 ?
C14' C15' H15F . . 109.5 ?
H15D C15' H15F . . 109.5 ?
H15E C15' H15F . . 109.5 ?
C13' C16' H16D . . 109.5 ?
C13' C16' H16E . . 109.5 ?
H16D C16' H16E . . 109.5 ?
C13' C16' H16F . . 109.5 ?
H16D C16' H16F . . 109.5 ?
H16E C16' H16F . . 109.5 ?
N3 C17 C18 . . 122.6(2) ?
N3 C17 H17 . . 118.7 ?
C18 C17 H17 . . 118.7 ?
C19 C18 C17 . . 119.6(2) ?
C19 C18 H18 . . 120.2 ?
C17 C18 H18 . . 120.2 ?
C18 C19 C20 . . 119.5(2) ?
C18 C19 H19 . . 120.3 ?
C20 C19 H19 . . 120.3 ?
C19 C20 C21 . . 117.2(2) ?
C19 C20 C22 . . 123.3(2) ?
C21 C20 C22 . . 119.5(2) ?
N3 C21 C20 . . 122.9(2) ?
N3 C21 C25 . . 117.40(18) ?
C20 C21 C25 . . 119.6(2) ?
C23 C22 C20 . . 120.4(2) ?
C23 C22 H22 . . 119.8 ?
C20 C22 H22 . . 119.8 ?
C22 C23 C24 . . 121.6(2) ?
C22 C23 H23 . . 119.2 ?
C24 C23 H23 . . 119.2 ?
C26 C24 C25 . . 117.0(2) ?
C26 C24 C23 . . 123.8(2) ?
C25 C24 C23 . . 119.1(2) ?
N4 C25 C24 . . 123.2(2) ?
N4 C25 C21 . . 117.05(18) ?
C24 C25 C21 . . 119.71(19) ?
C27 C26 C24 . . 119.5(2) ?
C27 C26 H26 . . 120.3 ?
C24 C26 H26 . . 120.3 ?
C26 C27 C28 . . 119.5(2) ?
C26 C27 H27 . . 120.2 ?
C28 C27 H27 . . 120.2 ?
N4 C28 C27 . . 122.6(2) ?
N4 C28 H28A . . 118.7 ?
C27 C28 H28A . . 118.7 ?
N5 C29 S6 . . 121.38(16) ?
N5 C29 S5 . . 121.80(17) ?
S6 C29 S5 . . 116.82(12) ?
N5 C30 C31 . . 114.43(19) ?
N5 C30 H30A . . 108.7 ?
C31 C30 H30A . . 108.7 ?
N5 C30 H30B . . 108.7 ?
C31 C30 H30B . . 108.7 ?
H30A C30 H30B . . 107.6 ?
C32 C31 C30 . . 112.0(2) ?
C32 C31 H31A . . 109.2 ?
C30 C31 H31A . . 109.2 ?
C32 C31 H31B . . 109.2 ?
C30 C31 H31B . . 109.2 ?
H31A C31 H31B . . 107.9 ?
C31 C32 H32A . . 109.5 ?
C31 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C31 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
N5 C33 C34 . . 109.6(4) ?
N5 C33 C36 . . 111.2(5) ?
C34 C33 C36 . . 112.4(5) ?
N5 C33 H33 . . 107.8 ?
C34 C33 H33 . . 107.8 ?
C36 C33 H33 . . 107.8 ?
C33 C34 C35 . . 110.2(4) ?
C33 C34 H34A . . 109.6 ?
C35 C34 H34A . . 109.6 ?
C33 C34 H34B . . 109.6 ?
C35 C34 H34B . . 109.6 ?
H34A C34 H34B . . 108.1 ?
C34 C35 H35A . . 109.5 ?
C34 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
C34 C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
C33 C36 H36A . . 109.5 ?
C33 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C33 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
N5 C33' C34' . . 113.2(6) ?
N5 C33' C36' . . 114.1(6) ?
C34' C33' C36' . . 109.8(5) ?
N5 C33' H33' . . 106.4 ?
C34' C33' H33' . . 106.4 ?
C36' C33' H33' . . 106.4 ?
C35' C34' C33' . . 114.6(6) ?
C35' C34' H34C . . 108.6 ?
C33' C34' H34C . . 108.6 ?
C35' C34' H34D . . 108.6 ?
C33' C34' H34D . . 108.6 ?
H34C C34' H34D . . 107.6 ?
C34' C35' H35D . . 109.5 ?
C34' C35' H35E . . 109.5 ?
H35D C35' H35E . . 109.5 ?
C34' C35' H35F . . 109.5 ?
H35D C35' H35F . . 109.5 ?
H35E C35' H35F . . 109.5 ?
C33' C36' H36D . . 109.5 ?
C33' C36' H36E . . 109.5 ?
H36D C36' H36E . . 109.5 ?
C33' C36' H36F . . 109.5 ?
H36D C36' H36F . . 109.5 ?
H36E C36' H36F . . 109.5 ?
N6 C37 S7 . . 121.07(16) ?
N6 C37 S8 . . 121.64(16) ?
S7 C37 S8 . . 117.26(12) ?
N6 C38 C39 . . 113.0(2) ?
N6 C38 H38A . . 109.0 ?
C39 C38 H38A . . 109.0 ?
N6 C38 H38B . . 109.0 ?
C39 C38 H38B . . 109.0 ?
H38A C38 H38B . . 107.8 ?
C38 C39 C40 . . 109.7(3) ?
C38 C39 H39A . . 109.7 ?
C40 C39 H39A . . 109.7 ?
C38 C39 H39B . . 109.7 ?
C40 C39 H39B . . 109.7 ?
H39A C39 H39B . . 108.2 ?
C39 C40 H40A . . 109.5 ?
C39 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C39 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
N6 C41 C42 . . 105.0(3) ?
N6 C41 C44 . . 114.4(6) ?
C42 C41 C44 . . 113.3(5) ?
N6 C41 H41 . . 108.0 ?
C42 C41 H41 . . 108.0 ?
C44 C41 H41 . . 108.0 ?
C41 C42 C43 . . 116.1(5) ?
C41 C42 H42A . . 108.3 ?
C43 C42 H42A . . 108.3 ?
C41 C42 H42B . . 108.3 ?
C43 C42 H42B . . 108.3 ?
H42A C42 H42B . . 107.4 ?
C42 C43 H43A . . 109.5 ?
C42 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
C42 C43 H43C . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?
C41 C44 H44A . . 109.5 ?
C41 C44 H44B . . 109.5 ?
H44A C44 H44B . . 109.5 ?
C41 C44 H44C . . 109.5 ?
H44A C44 H44C . . 109.5 ?
H44B C44 H44C . . 109.5 ?
N6 C41' C42' . . 108.3(4) ?
N6 C41' C44' . . 124.3(7) ?
C42' C41' C44' . . 111.4(5) ?
N6 C41' H41' . . 103.5 ?
C42' C41' H41' . . 103.5 ?
C44' C41' H41' . . 103.5 ?
C43' C42' C41' . . 113.4(6) ?
C43' C42' H42C . . 108.9 ?
C41' C42' H42C . . 108.9 ?
C43' C42' H42D . . 108.9 ?
C41' C42' H42D . . 108.9 ?
H42C C42' H42D . . 107.7 ?
C42' C43' H43D . . 109.5 ?
C42' C43' H43E . . 109.5 ?
H43D C43' H43E . . 109.5 ?
C42' C43' H43F . . 109.5 ?
H43D C43' H43F . . 109.5 ?
H43E C43' H43F . . 109.5 ?
C41' C44' H44D . . 109.5 ?
C41' C44' H44E . . 109.5 ?
H44D C44' H44E . . 109.5 ?
C41' C44' H44F . . 109.5 ?
H44D C44' H44F . . 109.5 ?
H44E C44' H44F . . 109.5 ?
N7 C45 C46 . . 122.9(3) ?
N7 C45 H45 . . 118.6 ?
C46 C45 H45 . . 118.6 ?
C47 C46 C45 . . 119.7(2) ?
C47 C46 H46 . . 120.1 ?
C45 C46 H46 . . 120.1 ?
C46 C47 C48 . . 119.0(2) ?
C46 C47 H47 . . 120.5 ?
C48 C47 H47 . . 120.5 ?
C49 C48 C47 . . 117.2(2) ?
C49 C48 C50 . . 119.6(2) ?
C47 C48 C50 . . 123.2(2) ?
N7 C49 C48 . . 123.3(2) ?
N7 C49 C53 . . 117.43(18) ?
C48 C49 C53 . . 119.3(2) ?
C51 C50 C48 . . 121.0(2) ?
C51 C50 H50 . . 119.5 ?
C48 C50 H50 . . 119.5 ?
C50 C51 C52 . . 121.5(2) ?
C50 C51 H51 . . 119.3 ?
C52 C51 H51 . . 119.3 ?
C54 C52 C53 . . 117.1(2) ?
C54 C52 C51 . . 124.1(2) ?
C53 C52 C51 . . 118.7(2) ?
N8 C53 C52 . . 122.9(2) ?
N8 C53 C49 . . 117.18(19) ?
C52 C53 C49 . . 119.9(2) ?
C55 C54 C52 . . 119.8(2) ?
C55 C54 H54 . . 120.1 ?
C52 C54 H54 . . 120.1 ?
C54 C55 C56 . . 119.3(2) ?
C54 C55 H55 . . 120.3 ?
C56 C55 H55 . . 120.3 ?
N8 C56 C55 . . 122.4(2) ?
N8 C56 H56 . . 118.8 ?
C55 C56 H56 . . 118.8 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 N3 . 2.1998(17) ?
Zn1 N4 . 2.2133(17) ?
Zn1 S3 . 2.4912(6) ?
Zn1 S4 . 2.4930(6) ?
Zn1 S1 . 2.5073(6) ?
Zn1 S2 . 2.5311(6) ?
Zn2 N8 . 2.2106(17) ?
Zn2 N7 . 2.2272(18) ?
Zn2 S6 . 2.4881(6) ?
Zn2 S7 . 2.4964(6) ?
Zn2 S5 . 2.5129(6) ?
Zn2 S8 . 2.5178(6) ?
S1 C1 . 1.717(2) ?
S2 C1 . 1.719(2) ?
S3 C9 . 1.725(2) ?
S4 C9 . 1.718(2) ?
S5 C29 . 1.727(2) ?
S6 C29 . 1.721(2) ?
S7 C37 . 1.715(2) ?
S8 C37 . 1.720(2) ?
N1 C1 . 1.341(2) ?
N1 C2 . 1.471(2) ?
N1 C5 . 1.483(4) ?
N1 C5' . 1.491(4) ?
N2 C9 . 1.342(2) ?
N2 C10 . 1.454(3) ?
N2 C13 . 1.479(3) ?
N2 C13' . 1.478(5) ?
N3 C17 . 1.329(3) ?
N3 C21 . 1.352(3) ?
N4 C28 . 1.324(3) ?
N4 C25 . 1.353(3) ?
N5 C29 . 1.344(2) ?
N5 C33 . 1.455(4) ?
N5 C30 . 1.465(2) ?
N5 C33' . 1.502(4) ?
N6 C37 . 1.346(2) ?
N6 C41 . 1.476(4) ?
N6 C38 . 1.479(3) ?
N6 C41' . 1.502(4) ?
N7 C45 . 1.324(3) ?
N7 C49 . 1.354(3) ?
N8 C56 . 1.329(3) ?
N8 C53 . 1.356(3) ?
C2 C3 . 1.510(3) ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
C3 C4 . 1.508(3) ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
C4 H4A . 0.9800 ?
C4 H4B . 0.9800 ?
C4 H4C . 0.9800 ?
C5 C8 . 1.504(5) ?
C5 C6 . 1.510(4) ?
C5 H5 . 1.0000 ?
C6 C7 . 1.513(5) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C7 H7A . 0.9800 ?
C7 H7B . 0.9800 ?
C7 H7C . 0.9800 ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C5' C6' . 1.511(5) ?
C5' C8' . 1.514(5) ?
C5' H5' . 1.0000 ?
C6' C7' . 1.503(5) ?
C6' H6'A . 0.9900 ?
C6' H6'B . 0.9900 ?
C7' H7'A . 0.9800 ?
C7' H7'B . 0.9800 ?
C7' H7'C . 0.9800 ?
C8' H8'A . 0.9800 ?
C8' H8'B . 0.9800 ?
C8' H8'C . 0.9800 ?
C10 C11 . 1.481(3) ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
C11 C12 . 1.552(3) ?
C11 H11A . 0.9900 ?
C11 H11B . 0.9900 ?
C12 H12A . 0.9800 ?
C12 H12B . 0.9800 ?
C12 H12C . 0.9800 ?
C13 C14 . 1.505(4) ?
C13 C16 . 1.508(4) ?
C13 H13 . 1.0000 ?
C14 C15 . 1.512(4) ?
C14 H14A . 0.9900 ?
C14 H14B . 0.9900 ?
C15 H15A . 0.9800 ?
C15 H15B . 0.9800 ?
C15 H15C . 0.9800 ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
C13' C14' . 1.489(5) ?
C13' C16' . 1.502(5) ?
C13' H13' . 1.0000 ?
C14' C15' . 1.487(5) ?
C14' H14C . 0.9900 ?
C14' H14D . 0.9900 ?
C15' H15D . 0.9800 ?
C15' H15E . 0.9800 ?
C15' H15F . 0.9800 ?
C16' H16D . 0.9800 ?
C16' H16E . 0.9800 ?
C16' H16F . 0.9800 ?
C17 C18 . 1.399(3) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.363(3) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.406(3) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.409(3) ?
C20 C22 . 1.439(3) ?
C21 C25 . 1.440(3) ?
C22 C23 . 1.353(3) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.435(3) ?
C23 H23 . 0.9500 ?
C24 C26 . 1.403(3) ?
C24 C25 . 1.406(3) ?
C26 C27 . 1.368(3) ?
C26 H26 . 0.9500 ?
C27 C28 . 1.398(3) ?
C27 H27 . 0.9500 ?
C28 H28A . 0.9500 ?
C30 C31 . 1.520(3) ?
C30 H30A . 0.9900 ?
C30 H30B . 0.9900 ?
C31 C32 . 1.513(3) ?
C31 H31A . 0.9900 ?
C31 H31B . 0.9900 ?
C32 H32A . 0.9800 ?
C32 H32B . 0.9800 ?
C32 H32C . 0.9800 ?
C33 C34 . 1.504(4) ?
C33 C36 . 1.517(4) ?
C33 H33 . 1.0000 ?
C34 C35 . 1.501(5) ?
C34 H34A . 0.9900 ?
C34 H34B . 0.9900 ?
C35 H35A . 0.9800 ?
C35 H35B . 0.9800 ?
C35 H35C . 0.9800 ?
C36 H36A . 0.9800 ?
C36 H36B . 0.9800 ?
C36 H36C . 0.9800 ?
C33' C34' . 1.511(5) ?
C33' C36' . 1.519(5) ?
C33' H33' . 1.0000 ?
C34' C35' . 1.496(5) ?
C34' H34C . 0.9900 ?
C34' H34D . 0.9900 ?
C35' H35D . 0.9800 ?
C35' H35E . 0.9800 ?
C35' H35F . 0.9800 ?
C36' H36D . 0.9800 ?
C36' H36E . 0.9800 ?
C36' H36F . 0.9800 ?
C38 C39 . 1.491(3) ?
C38 H38A . 0.9900 ?
C38 H38B . 0.9900 ?
C39 C40 . 1.534(3) ?
C39 H39A . 0.9900 ?
C39 H39B . 0.9900 ?
C40 H40A . 0.9800 ?
C40 H40B . 0.9800 ?
C40 H40C . 0.9800 ?
C41 C42 . 1.502(4) ?
C41 C44 . 1.511(5) ?
C41 H41 . 1.0000 ?
C42 C43 . 1.504(5) ?
C42 H42A . 0.9900 ?
C42 H42B . 0.9900 ?
C43 H43A . 0.9800 ?
C43 H43B . 0.9800 ?
C43 H43C . 0.9800 ?
C44 H44A . 0.9800 ?
C44 H44B . 0.9800 ?
C44 H44C . 0.9800 ?
C41' C42' . 1.509(4) ?
C41' C44' . 1.515(5) ?
C41' H41' . 1.0000 ?
C42' C43' . 1.504(5) ?
C42' H42C . 0.9900 ?
C42' H42D . 0.9900 ?
C43' H43D . 0.9800 ?
C43' H43E . 0.9800 ?
C43' H43F . 0.9800 ?
C44' H44D . 0.9800 ?
C44' H44E . 0.9800 ?
C44' H44F . 0.9800 ?
C45 C46 . 1.399(3) ?
C45 H45 . 0.9500 ?
C46 C47 . 1.365(4) ?
C46 H46 . 0.9500 ?
C47 C48 . 1.413(4) ?
C47 H47 . 0.9500 ?
C48 C49 . 1.406(3) ?
C48 C50 . 1.433(4) ?
C49 C53 . 1.440(3) ?
C50 C51 . 1.340(4) ?
C50 H50 . 0.9500 ?
C51 C52 . 1.440(3) ?
C51 H51 . 0.9500 ?
C52 C54 . 1.398(3) ?
C52 C53 . 1.408(3) ?
C54 C55 . 1.370(3) ?
C54 H54 . 0.9500 ?
C55 C56 . 1.400(3) ?
C55 H55 . 0.9500 ?
C56 H56 . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C28 H28a S8 1_455 0.95 2.80 3.560(2) 137
C50 H50 S8 2_766 0.95 2.80 3.702(3) 158
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N3 Zn1 S1 C1 . . . . 92.65(8) ?
N4 Zn1 S1 C1 . . . . 27.14(12) ?
S3 Zn1 S1 C1 . . . . -102.80(7) ?
S4 Zn1 S1 C1 . . . . -177.26(7) ?
S2 Zn1 S1 C1 . . . . -0.12(7) ?
N3 Zn1 S2 C1 . . . . -92.95(8) ?
N4 Zn1 S2 C1 . . . . -166.99(8) ?
S3 Zn1 S2 C1 . . . . 98.21(7) ?
S1 Zn1 S2 C1 . . . . 0.12(7) ?
N3 Zn1 S3 C9 . . . . 38.15(14) ?
N4 Zn1 S3 C9 . . . . 103.67(8) ?
S4 Zn1 S3 C9 . . . . 2.60(7) ?
S1 Zn1 S3 C9 . . . . -98.24(7) ?
S2 Zn1 S3 C9 . . . . -171.94(7) ?
N3 Zn1 S4 C9 . . . . -169.67(9) ?
N4 Zn1 S4 C9 . . . . -95.55(9) ?
S3 Zn1 S4 C9 . . . . -2.61(7) ?
S1 Zn1 S4 C9 . . . . 96.25(8) ?
N8 Zn2 S5 C29 . . . . -101.08(8) ?
N7 Zn2 S5 C29 . . . . -42.31(14) ?
S6 Zn2 S5 C29 . . . . 1.17(7) ?
S7 Zn2 S5 C29 . . . . 97.27(7) ?
S8 Zn2 S5 C29 . . . . 170.94(7) ?
N8 Zn2 S6 C29 . . . . 88.24(9) ?
N7 Zn2 S6 C29 . . . . 162.16(9) ?
S7 Zn2 S6 C29 . . . . -104.12(7) ?
S5 Zn2 S6 C29 . . . . -1.17(7) ?
S8 Zn2 S6 C29 . . . . -56.09(13) ?
N8 Zn2 S7 C37 . . . . -40.10(13) ?
N7 Zn2 S7 C37 . . . . -101.43(9) ?
S6 Zn2 S7 C37 . . . . 168.23(8) ?
S5 Zn2 S7 C37 . . . . 94.29(8) ?
S8 Zn2 S7 C37 . . . . -2.15(8) ?
N8 Zn2 S8 C37 . . . . 166.44(9) ?
N7 Zn2 S8 C37 . . . . 92.78(9) ?
S6 Zn2 S8 C37 . . . . -48.28(13) ?
S7 Zn2 S8 C37 . . . . 2.15(8) ?
S5 Zn2 S8 C37 . . . . -100.64(8) ?
N4 Zn1 N3 C17 . . . . -178.0(2) ?
S3 Zn1 N3 C17 . . . . -108.4(2) ?
S4 Zn1 N3 C17 . . . . -74.75(18) ?
S1 Zn1 N3 C17 . . . . 29.15(19) ?
S2 Zn1 N3 C17 . . . . 100.55(18) ?
N4 Zn1 N3 C21 . . . . 5.67(14) ?
S3 Zn1 N3 C21 . . . . 75.3(2) ?
S4 Zn1 N3 C21 . . . . 108.89(15) ?
S1 Zn1 N3 C21 . . . . -147.20(14) ?
S2 Zn1 N3 C21 . . . . -75.81(15) ?
N3 Zn1 N4 C28 . . . . -174.97(18) ?
S3 Zn1 N4 C28 . . . . 26.34(17) ?
S4 Zn1 N4 C28 . . . . 99.49(17) ?
S1 Zn1 N4 C28 . . . . -104.76(18) ?
S2 Zn1 N4 C28 . . . . -78.85(17) ?
N3 Zn1 N4 C25 . . . . -6.84(14) ?
S3 Zn1 N4 C25 . . . . -165.54(13) ?
S4 Zn1 N4 C25 . . . . -92.39(14) ?
S1 Zn1 N4 C25 . . . . 63.36(18) ?
S2 Zn1 N4 C25 . . . . 89.27(14) ?
N8 Zn2 N7 C45 . . . . 179.7(2) ?
S6 Zn2 N7 C45 . . . . 76.44(19) ?
S7 Zn2 N7 C45 . . . . -23.92(19) ?
S5 Zn2 N7 C45 . . . . 117.29(19) ?
S8 Zn2 N7 C45 . . . . -95.86(19) ?
N8 Zn2 N7 C49 . . . . 0.28(14) ?
S6 Zn2 N7 C49 . . . . -102.99(14) ?
S7 Zn2 N7 C49 . . . . 156.65(14) ?
S5 Zn2 N7 C49 . . . . -62.1(2) ?
S8 Zn2 N7 C49 . . . . 84.71(14) ?
N7 Zn2 N8 C56 . . . . 175.97(18) ?
S6 Zn2 N8 C56 . . . . -97.99(16) ?
S7 Zn2 N8 C56 . . . . 110.59(17) ?
S5 Zn2 N8 C56 . . . . -25.76(17) ?
S8 Zn2 N8 C56 . . . . 74.86(17) ?
N7 Zn2 N8 C53 . . . . 0.78(14) ?
S6 Zn2 N8 C53 . . . . 86.82(14) ?
S7 Zn2 N8 C53 . . . . -64.60(19) ?
S5 Zn2 N8 C53 . . . . 159.05(13) ?
S8 Zn2 N8 C53 . . . . -100.33(14) ?
C2 N1 C1 S1 . . . . 1.0(3) ?
C5 N1 C1 S1 . . . . -166.3(3) ?
C5' N1 C1 S1 . . . . 167.0(3) ?
C2 N1 C1 S2 . . . . 179.54(16) ?
C5 N1 C1 S2 . . . . 12.3(4) ?
C5' N1 C1 S2 . . . . -14.5(4) ?
Zn1 S1 C1 N1 . . . . 178.84(18) ?
Zn1 S1 C1 S2 . . . . 0.19(11) ?
Zn1 S2 C1 N1 . . . . -178.83(18) ?
Zn1 S2 C1 S1 . . . . -0.19(11) ?
C1 N1 C2 C3 . . . . 81.1(3) ?
C5 N1 C2 C3 . . . . -111.3(3) ?
C5' N1 C2 C3 . . . . -85.6(3) ?
N1 C2 C3 C4 . . . . -173.8(2) ?
C1 N1 C5 C8 . . . . 108.7(6) ?
C2 N1 C5 C8 . . . . -58.9(6) ?
C5' N1 C5 C8 . . . . -152.3(17) ?
C1 N1 C5 C6 . . . . -125.7(4) ?
C2 N1 C5 C6 . . . . 66.7(5) ?
C5' N1 C5 C6 . . . . -26.7(11) ?
N1 C5 C6 C7 . . . . 62.5(8) ?
C8 C5 C6 C7 . . . . -171.1(8) ?
C1 N1 C5' C6' . . . . 132.0(5) ?
C2 N1 C5' C6' . . . . -61.6(6) ?
C5 N1 C5' C6' . . . . 36.9(11) ?
C1 N1 C5' C8' . . . . -94.0(8) ?
C2 N1 C5' C8' . . . . 72.4(8) ?
C5 N1 C5' C8' . . . . 170.9(19) ?
N1 C5' C6' C7' . . . . -43.3(10) ?
C8' C5' C6' C7' . . . . 179.0(10) ?
C10 N2 C9 S4 . . . . -5.1(3) ?
C13 N2 C9 S4 . . . . -176.3(2) ?
C13' N2 C9 S4 . . . . 171.9(5) ?
C10 N2 C9 S3 . . . . 173.76(16) ?
C13 N2 C9 S3 . . . . 2.6(3) ?
C13' N2 C9 S3 . . . . -9.2(6) ?
Zn1 S4 C9 N2 . . . . -177.02(18) ?
Zn1 S4 C9 S3 . . . . 4.03(11) ?
Zn1 S3 C9 N2 . . . . 177.02(18) ?
Zn1 S3 C9 S4 . . . . -4.03(11) ?
C9 N2 C10 C11 . . . . 83.3(3) ?
C13 N2 C10 C11 . . . . -105.2(3) ?
C13' N2 C10 C11 . . . . -93.9(6) ?
N2 C10 C11 C12 . . . . -176.9(2) ?
C9 N2 C13 C14 . . . . 83.7(4) ?
C10 N2 C13 C14 . . . . -87.7(4) ?
C13' N2 C13 C14 . . . . 170(4) ?
C9 N2 C13 C16 . . . . -142.2(3) ?
C10 N2 C13 C16 . . . . 46.4(4) ?
C13' N2 C13 C16 . . . . -56(3) ?
N2 C13 C14 C15 . . . . 68.7(5) ?
C16 C13 C14 C15 . . . . -65.1(5) ?
C9 N2 C13' C14' . . . . -130.7(9) ?
C10 N2 C13' C14' . . . . 46.4(12) ?
C13 N2 C13' C14' . . . . 130(4) ?
C9 N2 C13' C16' . . . . 102.9(10) ?
C10 N2 C13' C16' . . . . -80.0(11) ?
C13 N2 C13' C16' . . . . 3(3) ?
N2 C13' C14' C15' . . . . 177.4(12) ?
C16' C13' C14' C15' . . . . -62(2) ?
C21 N3 C17 C18 . . . . 1.8(3) ?
Zn1 N3 C17 C18 . . . . -174.46(18) ?
N3 C17 C18 C19 . . . . 0.7(4) ?
C17 C18 C19 C20 . . . . -2.4(4) ?
C18 C19 C20 C21 . . . . 1.7(3) ?
C18 C19 C20 C22 . . . . -179.7(2) ?
C17 N3 C21 C20 . . . . -2.5(3) ?
Zn1 N3 C21 C20 . . . . 174.12(16) ?
C17 N3 C21 C25 . . . . 179.38(19) ?
Zn1 N3 C21 C25 . . . . -3.9(2) ?
C19 C20 C21 N3 . . . . 0.8(3) ?
C22 C20 C21 N3 . . . . -177.8(2) ?
C19 C20 C21 C25 . . . . 178.9(2) ?
C22 C20 C21 C25 . . . . 0.2(3) ?
C19 C20 C22 C23 . . . . -177.7(2) ?
C21 C20 C22 C23 . . . . 0.9(3) ?
C20 C22 C23 C24 . . . . -0.9(3) ?
C22 C23 C24 C26 . . . . 177.4(2) ?
C22 C23 C24 C25 . . . . -0.2(3) ?
C28 N4 C25 C24 . . . . -2.7(3) ?
Zn1 N4 C25 C24 . . . . -171.81(16) ?
C28 N4 C25 C21 . . . . 176.34(18) ?
Zn1 N4 C25 C21 . . . . 7.2(2) ?
C26 C24 C25 N4 . . . . 2.5(3) ?
C23 C24 C25 N4 . . . . -179.68(19) ?
C26 C24 C25 C21 . . . . -176.47(19) ?
C23 C24 C25 C21 . . . . 1.3(3) ?
N3 C21 C25 N4 . . . . -2.2(3) ?
C20 C21 C25 N4 . . . . 179.62(19) ?
N3 C21 C25 C24 . . . . 176.82(19) ?
C20 C21 C25 C24 . . . . -1.3(3) ?
C25 C24 C26 C27 . . . . -0.6(3) ?
C23 C24 C26 C27 . . . . -178.2(2) ?
C24 C26 C27 C28 . . . . -1.1(3) ?
C25 N4 C28 C27 . . . . 0.9(3) ?
Zn1 N4 C28 C27 . . . . 168.68(16) ?
C26 C27 C28 N4 . . . . 1.0(3) ?
C33 N5 C29 S6 . . . . 169.0(3) ?
C30 N5 C29 S6 . . . . -1.4(3) ?
C33' N5 C29 S6 . . . . -179.3(3) ?
C33 N5 C29 S5 . . . . -11.2(4) ?
C30 N5 C29 S5 . . . . 178.36(15) ?
C33' N5 C29 S5 . . . . 0.5(4) ?
Zn2 S6 C29 N5 . . . . -178.39(18) ?
Zn2 S6 C29 S5 . . . . 1.81(11) ?
Zn2 S5 C29 N5 . . . . 178.41(18) ?
Zn2 S5 C29 S6 . . . . -1.80(11) ?
C29 N5 C30 C31 . . . . -80.8(3) ?
C33 N5 C30 C31 . . . . 108.0(3) ?
C33' N5 C30 C31 . . . . 97.1(4) ?
N5 C30 C31 C32 . . . . -179.3(2) ?
C29 N5 C33 C34 . . . . -102.5(5) ?
C30 N5 C33 C34 . . . . 68.3(5) ?
C33' N5 C33 C34 . . . . -179(3) ?
C29 N5 C33 C36 . . . . 132.6(4) ?
C30 N5 C33 C36 . . . . -56.6(5) ?
C33' N5 C33 C36 . . . . 56(3) ?
N5 C33 C34 C35 . . . . 167.9(6) ?
C36 C33 C34 C35 . . . . -67.9(8) ?
C29 N5 C33' C34' . . . . -110.0(6) ?
C33 N5 C33' C34' . . . . 0(3) ?
C30 N5 C33' C34' . . . . 72.1(6) ?
C29 N5 C33' C36' . . . . 123.3(6) ?
C33 N5 C33' C36' . . . . -127(3) ?
C30 N5 C33' C36' . . . . -54.6(7) ?
N5 C33' C34' C35' . . . . 63.2(10) ?
C36' C33' C34' C35' . . . . -167.9(8) ?
C41 N6 C37 S7 . . . . 164.3(3) ?
C38 N6 C37 S7 . . . . -2.0(4) ?
C41' N6 C37 S7 . . . . -165.0(3) ?
C41 N6 C37 S8 . . . . -13.9(4) ?
C38 N6 C37 S8 . . . . 179.8(2) ?
C41' N6 C37 S8 . . . . 16.7(4) ?
Zn2 S7 C37 N6 . . . . -174.9(2) ?
Zn2 S7 C37 S8 . . . . 3.36(12) ?
Zn2 S8 C37 N6 . . . . 174.9(2) ?
Zn2 S8 C37 S7 . . . . -3.34(12) ?
C37 N6 C38 C39 . . . . -82.8(3) ?
C41 N6 C38 C39 . . . . 109.7(3) ?
C41' N6 C38 C39 . . . . 79.6(4) ?
N6 C38 C39 C40 . . . . 176.0(3) ?
C37 N6 C41 C42 . . . . 121.0(4) ?
C38 N6 C41 C42 . . . . -72.0(4) ?
C41' N6 C41 C42 . . . . 37.9(8) ?
C37 N6 C41 C44 . . . . -114.2(5) ?
C38 N6 C41 C44 . . . . 52.8(6) ?
C41' N6 C41 C44 . . . . 162.6(13) ?
N6 C41 C42 C43 . . . . -55.0(7) ?
C44 C41 C42 C43 . . . . 179.5(8) ?
C37 N6 C41' C42' . . . . -148.7(4) ?
C41 N6 C41' C42' . . . . -36.1(7) ?
C38 N6 C41' C42' . . . . 48.3(6) ?
C37 N6 C41' C44' . . . . 77.5(9) ?
C41 N6 C41' C44' . . . . -169.8(15) ?
C38 N6 C41' C44' . . . . -85.4(8) ?
N6 C41' C42' C43' . . . . 55.8(10) ?
C44' C41' C42' C43' . . . . -164.2(11) ?
C49 N7 C45 C46 . . . . -0.2(3) ?
Zn2 N7 C45 C46 . . . . -179.59(19) ?
N7 C45 C46 C47 . . . . -0.4(4) ?
C45 C46 C47 C48 . . . . 0.7(4) ?
C46 C47 C48 C49 . . . . -0.6(3) ?
C46 C47 C48 C50 . . . . -178.8(2) ?
C45 N7 C49 C48 . . . . 0.3(3) ?
Zn2 N7 C49 C48 . . . . 179.80(16) ?
C45 N7 C49 C53 . . . . 179.3(2) ?
Zn2 N7 C49 C53 . . . . -1.3(2) ?
C47 C48 C49 N7 . . . . 0.1(3) ?
C50 C48 C49 N7 . . . . 178.4(2) ?
C47 C48 C49 C53 . . . . -178.9(2) ?
C50 C48 C49 C53 . . . . -0.6(3) ?
C49 C48 C50 C51 . . . . -0.8(3) ?
C47 C48 C50 C51 . . . . 177.4(2) ?
C48 C50 C51 C52 . . . . 0.7(4) ?
C50 C51 C52 C54 . . . . -178.1(2) ?
C50 C51 C52 C53 . . . . 0.6(3) ?
C56 N8 C53 C52 . . . . 1.8(3) ?
Zn2 N8 C53 C52 . . . . 177.33(16) ?
C56 N8 C53 C49 . . . . -177.27(18) ?
Zn2 N8 C53 C49 . . . . -1.7(2) ?
C54 C52 C53 N8 . . . . -2.1(3) ?
C51 C52 C53 N8 . . . . 179.05(19) ?
C54 C52 C53 C49 . . . . 176.87(19) ?
C51 C52 C53 C49 . . . . -1.9(3) ?
N7 C49 C53 N8 . . . . 2.0(3) ?
C48 C49 C53 N8 . . . . -179.02(19) ?
N7 C49 C53 C52 . . . . -177.07(19) ?
C48 C49 C53 C52 . . . . 1.9(3) ?
C53 C52 C54 C55 . . . . 0.6(3) ?
C51 C52 C54 C55 . . . . 179.3(2) ?
C52 C54 C55 C56 . . . . 1.3(3) ?
C53 N8 C56 C55 . . . . 0.2(3) ?
Zn2 N8 C56 C55 . . . . -174.88(16) ?
C54 C55 C56 N8 . . . . -1.7(3) ?
