#------------------------------------------------------------------------------
#$Date: 2026-05-05 00:24:23 +0200 (Tue 05 de May de 2026) $
#$Revision: 305714 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/44/7064400.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_7064400
loop_
_publ_author_name
'Makwana, Bhaveshkumar B.'
'Parmar, Heena A.'
'Khan, Adam N.'
'Padrón, José M.'
'Tarpada, Umesh P.'
_publ_section_title
;
 Ferrocene-functionalized dithiocarbamate complexes bearing thiophene
 arms: synthesis, crystal structure, electrochemical characterization, in
 silico interaction profiling, and apoptosis induction in HeLa cells
;
_journal_issue                   14
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5848
_journal_page_last               5864
_journal_paper_doi               10.1039/D6NJ00551A
_journal_volume                  50
_journal_year                    2026
_chemical_formula_moiety         'C34 H32 Fe2 N2 S6 Zn'
_chemical_formula_sum            'C34 H32 Fe2 N2 S6 Zn'
_chemical_formula_weight         838.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-09-29
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_audit_update_record
;
2025-10-20 deposited with the CCDC.	2026-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.3230(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.7225(2)
_cell_length_b                   15.8143(2)
_cell_length_c                   30.8255(4)
_cell_measurement_reflns_used    5915
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.33
_cell_measurement_theta_min      2.31
_cell_volume                     7540.40(17)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            55076
_diffrn_reflns_point_group_measured_fraction_full 0.839
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         1.842
_exptl_absorpt_coefficient_mu    1.749
_exptl_crystal_colour            'metallic yellowish green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_description       plate
_exptl_crystal_F_000             3424
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.957
_refine_diff_density_min         -1.916
_refine_diff_density_rms         0.143
_refine_ls_abs_structure_details
;
 Flack x determined using 3362 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.196(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         11185
_refine_ls_number_restraints     1024
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0878
_refine_ls_shift/su_max          0.093
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1746P)²+38.8298P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2483
_refine_ls_wR_factor_ref         0.2630
_reflns_Friedel_coverage         0.613
_reflns_Friedel_fraction_full    0.664
_reflns_Friedel_fraction_max     0.664
_reflns_number_gt                9419
_reflns_number_total             11185
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6nj00551a2.cif
_cod_data_source_block           zn_auto(1)
_cod_database_code               7064400
_shelx_shelxl_version_number     2019/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.732
_shelx_estimated_absorpt_t_min   0.689
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C62-C61
 1.448 with sigma of 0.02
 C68-C64
 1.458 with sigma of 0.02
 C3-C2
 1.458 with sigma of 0.02
 C22-C23
 1.428 with sigma of 0.02
 C21-C22
 1.428 with sigma of 0.02
 C25-C29
 1.425 with sigma of 0.02
 C68-C66
 1.458 with sigma of 0.02
 C32-C31
 1.458 with sigma of 0.02
 C34-C30
 1.405 with sigma of 0.02
 C30-C31
 1.354 with sigma of 0.02
 C33-C32
 1.35 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C30)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C64) = Uanis(C66) = Uanis(C68) = Uanis(C63) = Uanis(C62) = Uanis(C60) =
Uanis(C59)
Uanis(C23) = Uanis(C22) = Uanis(C21) = Uanis(C20)
Uanis(C3) = Uanis(C2) = Uanis(C1) = Uanis(C4)
Uanis(C38) = Uanis(C37) = Uanis(C36) = Uanis(C35)
Uanis(C34) = Uanis(C28) = Uanis(C27) = Uanis(C26) = Uanis(C25) = Uanis(C29)
Uanis(C34) = Uanis(C27) = Uanis(C26) = Uanis(C25) = Uanis(C28) = Uanis(C29)
Uanis(C63) = Uanis(C62) = Uanis(C61) = Uanis(C60) = Uanis(C59) = Uanis(C64) =
Uanis(C66) = Uanis(C68)
Uanis(C34) = Uanis(C25) = Uanis(C26) = Uanis(C27) = Uanis(C28) = Uanis(C29)
Uanis(C34) = Uanis(C11) = Uanis(C7) = Uanis(C8) = Uanis(C9) = Uanis(C10)
Uanis(C53) = Uanis(C57)
Uanis(C27) = Uanis(C28) = Uanis(C29) = Uanis(C25) = Uanis(C26) = Uanis(C34)
Uanis(S5) = Uanis(S6) = Uanis(S11) = Uanis(S12)
Uanis(C26) = Uanis(C25) = Uanis(C29) = Uanis(C34) = Uanis(C27) = Uanis(C28)
Uanis(S6) = Uanis(S5) = Uanis(S11) = Uanis(S12)
Uanis(S5) = Uanis(C20)
Uanis(S6) = Uanis(C1)
Uanis(S11) = Uanis(C57)
Uanis(C54) = Uanis(C55) = Uanis(C56) = Uanis(C57)
Uanis(S12) = Uanis(C35)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Ternary CH refined with riding coordinates:
 C63(H63), C29(H29), C8(H8), C44(H44), C12(H12), C48(H48), C47(H47), C11(H11),
 C45(H45), C43(H43), C9(H9), C16(H16), C49(H49), C50(H50), C26(H26), C27(H27),
 C46(H46), C60(H60), C15(H15), C42(H42), C13(H13), C10(H10), C14(H14), C62(H62),
  C28(H28), C34(H34), C64(H64), C68(H68), C66(H66), C61(H61), C65(H65),
 C67(H67), C32(H32), C30(H30), C33(H33), C31(H31)
5.b Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C5(H5A,H5B), C19(H19A,H19B), C53(H53A,H53B), C39(H39A,H39B),
 C24(H24A,H24B), C58(H58A,H58B), C6(H6A,H6B)
5.c Aromatic/amide H refined with riding coordinates:
 C35(H35), C37(H37), C36(H36), C57(H57), C21(H21), C3(H3), C55(H55), C1(H1),
 C56(H56), C2(H2), C22(H22), C23(H23)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn2 Zn 0.15127(11) 0.50118(11) 0.35572(6) 0.0632(5) Uani 1 1 d . U . . .
Fe2 Fe 0.90369(12) 0.75871(13) 0.32023(6) 0.0530(5) Uani 1 1 d . U . . .
Fe3 Fe 0.08970(12) 0.19631(13) 0.17958(6) 0.0546(5) Uani 1 1 d . U . . .
S8 S 0.1263(2) 0.4378(2) 0.28598(11) 0.0545(9) Uani 1 1 d . U . . .
S2 S 0.8238(2) 0.3096(3) 0.12752(14) 0.0671(10) Uani 1 1 d . U . . .
S9 S 0.2899(3) 0.5032(3) 0.39889(15) 0.0706(11) Uani 1 1 d . U . . .
S3 S 0.9688(3) 0.5372(3) 0.14078(12) 0.0631(10) Uani 1 1 d . U . . .
S7 S 0.0305(3) 0.4172(3) 0.35897(12) 0.0650(10) Uani 1 1 d . U . . .
S1 S 0.7082(2) 0.4550(3) 0.09900(14) 0.0660(10) Uani 1 1 d . U . . .
S10 S 0.1704(2) 0.6443(3) 0.37249(13) 0.0631(10) Uani 1 1 d . U . . .
S6 S 1.1934(3) 0.5396(4) 0.18103(17) 0.0915(6) Uani 1 1 d . U . . .
Fe4 Fe 0.2319(2) 0.8905(2) 0.46950(9) 0.1101(11) Uani 1 1 d . U . . .
S4 S 0.8676(2) 0.5169(3) 0.21276(12) 0.0590(9) Uani 1 1 d . U . . .
S12 S -0.1972(3) 0.4170(4) 0.32028(17) 0.0915(6) Uani 1 1 d . U . . .
S11 S 0.4787(3) 0.5853(4) 0.36083(17) 0.0915(6) Uani 1 1 d . U . . .
N3 N -0.0114(7) 0.3396(7) 0.2823(3) 0.046(2) Uani 1 1 d . U . . .
N1 N 0.6604(6) 0.2926(8) 0.0864(3) 0.047(2) Uani 1 1 d . U . . .
C63 C 0.255(2) 0.7618(19) 0.4870(7) 0.126(3) Uani 1 1 d . U . . .
H63 H 0.212296 0.716017 0.481237 0.151 Uiso 1 1 calc R . . . .
C29 C 0.5180(10) 0.3737(11) 0.1371(5) 0.0709(12) Uani 1 1 d D U . . .
H29 H 0.558057 0.421033 0.144924 0.085 Uiso 1 1 calc R . . . .
C7 C 0.9587(10) 0.7191(12) 0.2702(6) 0.0709(12) Uani 1 1 d . U . . .
C8 C 1.0018(10) 0.7949(12) 0.2898(5) 0.0709(12) Uani 1 1 d . U . . .
H8 H 1.062911 0.801581 0.303018 0.085 Uiso 1 1 calc R . . . .
C44 C 0.1336(12) 0.1283(10) 0.2359(6) 0.073(3) Uani 1 1 d . U . . .
H44 H 0.188537 0.097521 0.241137 0.087 Uiso 1 1 calc R . . . .
C35 C -0.2906(13) 0.4374(14) 0.2861(6) 0.0915(6) Uani 1 1 d . U . . .
H35 H -0.331277 0.476907 0.291602 0.110 Uiso 1 1 calc R . . . .
C40 C -0.0067(8) 0.3178(9) 0.2348(4) 0.048(3) Uani 1 1 d . U . . .
H40A H -0.064694 0.315382 0.217532 0.057 Uiso 1 1 calc R . . . .
H40B H 0.024913 0.361593 0.222399 0.057 Uiso 1 1 calc R . . . .
C37 C -0.2310(13) 0.3383(14) 0.2486(7) 0.0915(6) Uani 1 1 d . U . . .
H37 H -0.229911 0.304012 0.224219 0.110 Uiso 1 1 calc R . . . .
C5 C 1.0776(8) 0.6617(8) 0.2024(4) 0.047(3) Uani 1 1 d . U . . .
H5A H 1.083838 0.718675 0.214140 0.057 Uiso 1 1 calc R . . . .
H5B H 1.062974 0.665667 0.170528 0.057 Uiso 1 1 calc R . . . .
C18 C 0.7238(8) 0.3459(9) 0.1029(4) 0.046(3) Uani 1 1 d . U . . .
C19 C 0.6705(9) 0.2040(10) 0.0866(4) 0.056(3) Uani 1 1 d . U . . .
H19A H 0.619246 0.179013 0.094779 0.067 Uiso 1 1 calc R . . . .
H19B H 0.718966 0.189689 0.109579 0.067 Uiso 1 1 calc R . . . .
C51 C 0.0416(8) 0.3896(8) 0.3057(4) 0.043(3) Uani 1 1 d . U . . .
C12 C 0.8961(12) 0.8001(15) 0.3809(6) 0.088(4) Uani 1 1 d . U . . .
H12 H 0.909027 0.858368 0.390869 0.105 Uiso 1 1 calc R . . . .
C38 C -0.1646(13) 0.3418(14) 0.2866(7) 0.0915(6) Uani 1 1 d . U . . .
C48 C 0.0812(13) 0.2882(15) 0.1343(6) 0.090(4) Uani 1 1 d . U . . .
H48 H 0.053994 0.343369 0.136639 0.108 Uiso 1 1 calc R . . . .
C47 C 0.0428(14) 0.2234(15) 0.1158(6) 0.092(4) Uani 1 1 d . U . . .
H47 H -0.018413 0.221187 0.102074 0.111 Uiso 1 1 calc R . . . .
C11 C 0.8709(10) 0.7430(12) 0.2534(5) 0.0709(12) Uani 1 1 d . U . . .
H11 H 0.825581 0.705222 0.238432 0.085 Uiso 1 1 calc R . . . .
C36 C -0.2979(13) 0.3936(14) 0.2532(7) 0.0915(6) Uani 1 1 d . U . . .
H36 H -0.347187 0.396875 0.231529 0.110 Uiso 1 1 calc R . . . .
C45 C 0.1261(9) 0.2123(10) 0.2457(4) 0.059(3) Uani 1 1 d . U . . .
H45 H 0.172006 0.249416 0.260710 0.071 Uiso 1 1 calc R . . . .
C53 C 0.4186(12) 0.6371(15) 0.4368(7) 0.0915(6) Uani 1 1 d . U . . .
H53A H 0.416648 0.579747 0.447827 0.110 Uiso 1 1 calc R . . . .
H53B H 0.438060 0.673689 0.461895 0.110 Uiso 1 1 calc R . . . .
C25 C 0.5150(10) 0.3194(11) 0.0976(5) 0.0709(12) Uani 1 1 d D U . . .
S5 S 0.7714(3) 0.1925(4) 0.02289(17) 0.0915(6) Uani 1 1 d . U . . .
C43 C 0.0499(13) 0.0914(12) 0.2113(6) 0.080(4) Uani 1 1 d . U . . .
H43 H 0.035905 0.033862 0.200574 0.096 Uiso 1 1 calc R . . . .
C57 C 0.5731(13) 0.6370(14) 0.3509(7) 0.0915(6) Uani 1 1 d . U . . .
H57 H 0.598033 0.627976 0.326078 0.110 Uiso 1 1 calc R . . . .
C9 C 0.9370(10) 0.8567(12) 0.2850(5) 0.0709(12) Uani 1 1 d . U . . .
H9 H 0.946987 0.913763 0.297242 0.085 Uiso 1 1 calc R . . . .
C16 C 0.8110(11) 0.7716(12) 0.3596(6) 0.073(4) Uani 1 1 d . U . . .
H16 H 0.757243 0.804347 0.353575 0.088 Uiso 1 1 calc R . . . .
C49 C 0.1743(13) 0.2670(15) 0.1537(6) 0.087(4) Uani 1 1 d . U . . .
H49 H 0.221049 0.303589 0.168332 0.104 Uiso 1 1 calc R . . . .
C54 C 0.4838(13) 0.6410(14) 0.4058(7) 0.0915(6) Uani 1 1 d . U . . .
C21 C 0.6350(13) 0.1033(15) 0.0180(6) 0.0915(6) Uani 1 1 d D U . . .
H21 H 0.586183 0.074827 0.023316 0.110 Uiso 1 1 calc R . . . .
N4 N 0.3319(7) 0.6624(7) 0.4159(3) 0.051(2) Uani 1 1 d . U . . .
C59 C 0.3088(19) 0.7878(18) 0.4588(7) 0.126(3) Uani 1 1 d . U . . .
C39 C -0.0853(8) 0.2984(9) 0.2968(4) 0.053(3) Uani 1 1 d . U . . .
H39A H -0.092644 0.242659 0.283554 0.063 Uiso 1 1 calc R . . . .
H39B H -0.071527 0.290804 0.328515 0.063 Uiso 1 1 calc R . . . .
N2 N 1.0064(6) 0.6187(7) 0.2192(3) 0.044(2) Uani 1 1 d . U . . .
C24 C 0.5744(7) 0.3242(8) 0.0656(4) 0.043(2) Uani 1 1 d . U . . .
H24A H 0.551973 0.290399 0.039832 0.051 Uiso 1 1 calc R . . . .
H24B H 0.578990 0.382312 0.056200 0.051 Uiso 1 1 calc R . . . .
C52 C 0.2715(9) 0.6086(10) 0.3983(4) 0.053(3) Uani 1 1 d . U . . .
C50 C 0.1769(11) 0.1872(14) 0.1400(5) 0.080(4) Uani 1 1 d . U . . .
H50 H 0.228841 0.152131 0.147453 0.096 Uiso 1 1 calc R . . . .
C17 C 0.9531(8) 0.5606(9) 0.1932(4) 0.047(3) Uani 1 1 d . U . . .
C58 C 0.3177(11) 0.7588(10) 0.4126(5) 0.068(4) Uani 1 1 d . U . . .
H58A H 0.366493 0.786329 0.403269 0.081 Uiso 1 1 calc R . . . .
H58B H 0.265746 0.771990 0.391613 0.081 Uiso 1 1 calc R . . . .
C41 C 0.0378(8) 0.2334(8) 0.2322(4) 0.045(2) Uani 1 1 d . U . . .
C4 C 1.1641(13) 0.6146(14) 0.2152(7) 0.0915(6) Uani 1 1 d . U . . .
C26 C 0.4451(10) 0.2614(12) 0.0985(5) 0.0709(12) Uani 1 1 d . U . . .
H26 H 0.426202 0.216277 0.077091 0.085 Uiso 1 1 calc R . . . .
C27 C 0.4103(10) 0.2793(11) 0.1388(5) 0.0709(12) Uani 1 1 d . U . . .
H27 H 0.360490 0.250205 0.146976 0.085 Uiso 1 1 calc R . . . .
C46 C 0.1009(11) 0.1559(14) 0.1178(5) 0.080(4) Uani 1 1 d . U . . .
H46 H 0.089605 0.099120 0.105300 0.096 Uiso 1 1 calc R . . . .
C20 C 0.6848(13) 0.1628(14) 0.0447(6) 0.0915(6) Uani 1 1 d . U . . .
C3 C 1.2265(12) 0.6259(13) 0.2562(7) 0.0915(6) Uani 1 1 d D U . . .
H3 H 1.220914 0.661219 0.279659 0.110 Uiso 1 1 calc R . . . .
C55 C 0.5528(13) 0.6939(14) 0.4141(7) 0.0915(6) Uani 1 1 d . U . . .
H55 H 0.565072 0.729695 0.438345 0.110 Uiso 1 1 calc R . . . .
C1 C 1.2906(13) 0.5290(14) 0.2176(6) 0.0915(6) Uani 1 1 d . U . . .
H1 H 1.334488 0.494092 0.211287 0.110 Uiso 1 1 calc R . . . .
C60 C 0.3579(19) 0.8538(18) 0.4810(7) 0.126(3) Uani 1 1 d . U . . .
H60 H 0.403534 0.883538 0.469196 0.151 Uiso 1 1 calc R . . . .
C15 C 0.8238(11) 0.6805(12) 0.3500(6) 0.076(4) Uani 1 1 d . U . . .
H15 H 0.779176 0.642905 0.334140 0.091 Uiso 1 1 calc R . . . .
C56 C 0.6022(13) 0.6871(14) 0.3813(6) 0.0915(6) Uani 1 1 d . U . . .
H56 H 0.653047 0.717448 0.381892 0.110 Uiso 1 1 calc R . . . .
C42 C -0.0048(10) 0.1647(10) 0.2119(5) 0.064(3) Uani 1 1 d . U . . .
H42 H -0.066115 0.165488 0.198312 0.077 Uiso 1 1 calc R . . . .
C13 C 0.9597(12) 0.7346(12) 0.3844(5) 0.077(4) Uani 1 1 d . U . . .
H13 H 1.020991 0.737467 0.397878 0.093 Uiso 1 1 calc R . . . .
C10 C 0.8581(10) 0.8289(12) 0.2663(5) 0.0709(12) Uani 1 1 d . U . . .
H10 H 0.804271 0.861524 0.260493 0.085 Uiso 1 1 calc R . . . .
C14 C 0.9089(11) 0.6589(12) 0.3637(5) 0.074(4) Uani 1 1 d . U . . .
H14 H 0.933691 0.603314 0.359484 0.089 Uiso 1 1 calc R . . . .
C62 C 0.2656(18) 0.8213(17) 0.5256(7) 0.126(3) Uani 1 1 d D U . . .
H62 H 0.233476 0.818873 0.549976 0.151 Uiso 1 1 calc R . . . .
C2 C 1.2991(12) 0.5703(13) 0.2527(7) 0.0915(6) Uani 1 1 d D U . . .
H2 H 1.347685 0.565959 0.274721 0.110 Uiso 1 1 calc R . . . .
C22 C 0.6771(12) 0.0960(13) -0.0203(6) 0.0915(6) Uani 1 1 d D U . . .
H22 H 0.653827 0.063665 -0.044730 0.110 Uiso 1 1 calc R . . . .
C28 C 0.4531(10) 0.3483(11) 0.1622(6) 0.0709(12) Uani 1 1 d . U . . .
H28 H 0.440454 0.374309 0.189196 0.085 Uiso 1 1 calc R . . . .
C23 C 0.7566(12) 0.1417(13) -0.0181(6) 0.0915(6) Uani 1 1 d D U . . .
H23 H 0.792712 0.139674 -0.038952 0.110 Uiso 1 1 calc R . . . .
Fe1 Fe 0.40091(15) 0.38249(19) 0.09542(8) 0.0779(7) Uani 1 1 d . U . . .
C34 C 0.3323(10) 0.4908(11) 0.0948(6) 0.0709(12) Uani 1 1 d D U . . .
H34 H 0.330305 0.526346 0.120650 0.085 Uiso 1 1 calc R . . . .
C64 C 0.197(2) 1.0166(18) 0.4713(7) 0.126(3) Uani 1 1 d D U . . .
H64 H 0.223321 1.060889 0.491606 0.151 Uiso 1 1 calc R . . . .
C68 C 0.2212(17) 0.9900(16) 0.4286(6) 0.126(3) Uani 1 1 d D U . . .
H68 H 0.266492 1.014229 0.414312 0.151 Uiso 1 1 calc R . . . .
C66 C 0.1576(17) 0.9271(16) 0.4105(7) 0.126(3) Uani 1 1 d D U . . .
H66 H 0.158222 0.897706 0.382533 0.151 Uiso 1 1 calc R . . . .
C6 C 0.9965(8) 0.6336(9) 0.2647(4) 0.047(3) Uani 1 1 d . U . . .
H6A H 1.052535 0.629227 0.283750 0.057 Uiso 1 1 calc R . . . .
H6B H 0.959239 0.590415 0.273518 0.057 Uiso 1 1 calc R . . . .
C61 C 0.3286(18) 0.8785(18) 0.5214(7) 0.126(3) Uani 1 1 d D U . . .
H61 H 0.352899 0.922378 0.542424 0.151 Uiso 1 1 calc R . . . .
Zn1 Zn 0.84528(11) 0.45563(11) 0.14289(6) 0.0635(5) Uani 1 1 d . U . . .
C65 C 0.124(2) 0.965(2) 0.4740(9) 0.137(6) Uani 1 1 d . U . . .
H65 H 0.095488 0.963991 0.499862 0.164 Uiso 1 1 calc R . . . .
C67 C 0.107(2) 0.903(2) 0.4398(9) 0.137(6) Uani 1 1 d . U . . .
H67 H 0.062386 0.858896 0.435806 0.165 Uiso 1 1 calc R . . . .
C32 C 0.3732(14) 0.4470(13) 0.0368(6) 0.102(5) Uani 1 1 d D U . . .
H32 H 0.404588 0.442441 0.012139 0.123 Uiso 1 1 calc R . . . .
C30 C 0.2778(12) 0.4276(13) 0.0812(8) 0.108(5) Uani 1 1 d D U . . .
H30 H 0.228812 0.409410 0.094606 0.129 Uiso 1 1 calc R . . . .
C33 C 0.3862(14) 0.5011(14) 0.0671(7) 0.098(4) Uani 1 1 d D U . . .
H33 H 0.431753 0.544165 0.070290 0.117 Uiso 1 1 calc R . . . .
C31 C 0.3018(16) 0.3943(18) 0.0439(9) 0.137(6) Uani 1 1 d D U . . .
H31 H 0.273029 0.349473 0.024814 0.165 Uiso 1 1 calc R . . . .
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'
Fe Fe 0.3463 0.8444 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S8 Zn2 S9 120.90(17) . . ?
S7 Zn2 S8 78.00(13) . . ?
S7 Zn2 S9 131.67(17) . . ?
S10 Zn2 S8 127.86(16) . . ?
S10 Zn2 S9 77.92(15) . . ?
S10 Zn2 S7 128.09(16) . . ?
C7 Fe2 C8 42.4(7) . . ?
C7 Fe2 C12 158.1(7) . . ?
C7 Fe2 C11 41.5(6) . . ?
C7 Fe2 C9 68.5(7) . . ?
C7 Fe2 C16 158.7(8) . . ?
C7 Fe2 C15 122.0(7) . . ?
C7 Fe2 C13 121.1(6) . . ?
C7 Fe2 C10 71.0(7) . . ?
C7 Fe2 C14 106.8(7) . . ?
C8 Fe2 C11 69.2(7) . . ?
C8 Fe2 C16 156.8(8) . . ?
C8 Fe2 C15 159.8(7) . . ?
C8 Fe2 C13 105.5(7) . . ?
C8 Fe2 C14 124.9(6) . . ?
C12 Fe2 C8 121.1(8) . . ?
C12 Fe2 C11 158.7(7) . . ?
C12 Fe2 C9 108.5(9) . . ?
C12 Fe2 C16 41.8(7) . . ?
C12 Fe2 C15 69.1(8) . . ?
C12 Fe2 C13 41.2(7) . . ?
C12 Fe2 C10 121.1(8) . . ?
C12 Fe2 C14 69.3(8) . . ?
C11 Fe2 C16 121.7(7) . . ?
C11 Fe2 C15 107.9(7) . . ?
C11 Fe2 C13 159.2(7) . . ?
C11 Fe2 C14 122.3(8) . . ?
C9 Fe2 C8 40.5(6) . . ?
C9 Fe2 C11 66.0(7) . . ?
C9 Fe2 C16 121.3(7) . . ?
C9 Fe2 C15 158.0(6) . . ?
C9 Fe2 C13 123.7(8) . . ?
C9 Fe2 C10 38.9(7) . . ?
C9 Fe2 C14 162.7(7) . . ?
C16 Fe2 C15 42.1(7) . . ?
C13 Fe2 C16 71.2(7) . . ?
C13 Fe2 C15 69.8(8) . . ?
C13 Fe2 C14 43.2(7) . . ?
C10 Fe2 C8 69.6(6) . . ?
C10 Fe2 C11 41.4(7) . . ?
C10 Fe2 C16 104.2(7) . . ?
C10 Fe2 C15 122.3(7) . . ?
C10 Fe2 C13 157.4(8) . . ?
C10 Fe2 C14 157.2(7) . . ?
C14 Fe2 C16 69.1(7) . . ?
C14 Fe2 C15 38.6(7) . . ?
C44 Fe3 C43 42.9(7) . . ?
C48 Fe3 C44 160.0(9) . . ?
C48 Fe3 C47 36.9(8) . . ?
C48 Fe3 C45 125.5(8) . . ?
C48 Fe3 C43 156.8(8) . . ?
C48 Fe3 C49 44.4(8) . . ?
C48 Fe3 C41 111.2(7) . . ?
C48 Fe3 C46 65.4(8) . . ?
C47 Fe3 C44 160.7(9) . . ?
C47 Fe3 C45 159.9(8) . . ?
C47 Fe3 C43 122.7(9) . . ?
C47 Fe3 C41 126.0(6) . . ?
C47 Fe3 C46 40.3(8) . . ?
C45 Fe3 C44 39.2(7) . . ?
C45 Fe3 C43 71.4(7) . . ?
C45 Fe3 C46 156.5(6) . . ?
C49 Fe3 C44 118.7(8) . . ?
C49 Fe3 C47 69.4(9) . . ?
C49 Fe3 C45 104.0(8) . . ?
C49 Fe3 C43 155.2(8) . . ?
C49 Fe3 C41 123.1(7) . . ?
C49 Fe3 C46 68.3(8) . . ?
C50 Fe3 C44 108.4(7) . . ?
C50 Fe3 C48 66.1(8) . . ?
C50 Fe3 C47 65.9(8) . . ?
C50 Fe3 C45 121.4(7) . . ?
C50 Fe3 C43 121.8(8) . . ?
C50 Fe3 C49 38.9(8) . . ?
C50 Fe3 C41 158.1(7) . . ?
C50 Fe3 C46 39.3(7) . . ?
C41 Fe3 C44 66.3(5) . . ?
C41 Fe3 C45 40.8(5) . . ?
C41 Fe3 C43 69.9(6) . . ?
C41 Fe3 C46 161.5(6) . . ?
C46 Fe3 C44 123.5(7) . . ?
C46 Fe3 C43 105.8(8) . . ?
C42 Fe3 C44 67.3(7) . . ?
C42 Fe3 C48 124.5(7) . . ?
C42 Fe3 C47 111.4(8) . . ?
C42 Fe3 C45 68.4(6) . . ?
C42 Fe3 C43 41.5(7) . . ?
C42 Fe3 C49 160.6(7) . . ?
C42 Fe3 C50 160.2(8) . . ?
C42 Fe3 C41 39.7(6) . . ?
C42 Fe3 C46 125.6(7) . . ?
C51 S8 Zn2 83.1(4) . . ?
C18 S2 Zn1 81.3(5) . . ?
C52 S9 Zn2 82.4(5) . . ?
C17 S3 Zn1 80.4(4) . . ?
C51 S7 Zn2 83.2(5) . . ?
C18 S1 Zn1 82.0(4) . . ?
C52 S10 Zn2 81.8(5) . . ?
C4 S6 C1 88.3(10) . . ?
C59 Fe4 C63 38.3(10) . . ?
C59 Fe4 C65 161.6(13) . . ?
C60 Fe4 C63 64.3(12) . . ?
C60 Fe4 C59 39.7(11) . . ?
C60 Fe4 C64 121.6(13) . . ?
C60 Fe4 C66 127.9(10) . . ?
C60 Fe4 C65 158.0(12) . . ?
C62 Fe4 C63 42.3(9) . . ?
C62 Fe4 C59 69.2(9) . . ?
C62 Fe4 C60 66.5(11) . . ?
C62 Fe4 C64 121.7(9) . . ?
C62 Fe4 C66 157.1(12) . . ?
C62 Fe4 C65 109.6(11) . . ?
C64 Fe4 C63 162.1(9) . . ?
C64 Fe4 C59 156.5(13) . . ?
C64 Fe4 C65 40.2(11) . . ?
C68 Fe4 C63 154.8(8) . . ?
C68 Fe4 C59 119.8(10) . . ?
C68 Fe4 C60 107.6(12) . . ?
C68 Fe4 C62 159.5(10) . . ?
C68 Fe4 C64 42.9(7) . . ?
C68 Fe4 C66 41.7(7) . . ?
C68 Fe4 C61 122.8(12) . . ?
C68 Fe4 C65 67.9(12) . . ?
C68 Fe4 C67 71.0(12) . . ?
C66 Fe4 C63 122.5(9) . . ?
C66 Fe4 C59 109.4(9) . . ?
C66 Fe4 C64 69.0(9) . . ?
C66 Fe4 C65 64.0(10) . . ?
C61 Fe4 C63 68.7(11) . . ?
C61 Fe4 C59 71.0(9) . . ?
C61 Fe4 C60 42.2(9) . . ?
C61 Fe4 C62 39.4(7) . . ?
C61 Fe4 C64 103.6(11) . . ?
C61 Fe4 C66 163.3(12) . . ?
C61 Fe4 C65 120.5(10) . . ?
C61 Fe4 C67 154.8(11) . . ?
C65 Fe4 C63 128.7(14) . . ?
C67 Fe4 C63 108.3(13) . . ?
C67 Fe4 C59 123.1(11) . . ?
C67 Fe4 C60 160.5(10) . . ?
C67 Fe4 C62 121.4(13) . . ?
C67 Fe4 C64 71.4(12) . . ?
C67 Fe4 C66 38.9(10) . . ?
C67 Fe4 C65 40.7(10) . . ?
C17 S4 Zn1 80.8(5) . . ?
C35 S12 C38 94.4(10) . . ?
C54 S11 C57 89.0(11) . . ?
C51 N3 C40 123.1(11) . . ?
C51 N3 C39 125.1(10) . . ?
C39 N3 C40 111.7(11) . . ?
C18 N1 C19 123.4(11) . . ?
C18 N1 C24 121.0(11) . . ?
C19 N1 C24 115.6(11) . . ?
C59 C63 Fe4 69.5(17) . . ?
C59 C63 C62 108(3) . . ?
C62 C63 Fe4 65.7(14) . . ?
C25 C29 Fe1 68.4(9) . . ?
C28 C29 C25 110.9(15) . . ?
C28 C29 Fe1 73.4(9) . . ?
C8 C7 Fe2 69.8(9) . . ?
C8 C7 C6 128.7(13) . . ?
C11 C7 Fe2 71.0(9) . . ?
C11 C7 C8 106.2(15) . . ?
C11 C7 C6 124.9(16) . . ?
C6 C7 Fe2 127.2(11) . . ?
C7 C8 Fe2 67.9(9) . . ?
C9 C8 Fe2 69.4(9) . . ?
C9 C8 C7 104.8(14) . . ?
C45 C44 Fe3 69.6(9) . . ?
C45 C44 C43 112.5(15) . . ?
C43 C44 Fe3 69.4(10) . . ?
C36 C35 S12 110.7(17) . . ?
C41 C40 N3 110.7(10) . . ?
C36 C37 C38 110.4(19) . . ?
N2 C5 C4 112.2(12) . . ?
S2 C18 S1 117.9(8) . . ?
N1 C18 S2 121.3(10) . . ?
N1 C18 S1 120.8(9) . . ?
N1 C19 C20 117.5(13) . . ?
S8 C51 S7 115.7(8) . . ?
N3 C51 S8 122.6(9) . . ?
N3 C51 S7 121.6(9) . . ?
C16 C12 Fe2 71.4(10) . . ?
C13 C12 Fe2 71.1(10) . . ?
C13 C12 C16 112.5(18) . . ?
C37 C38 S12 105.6(14) . . ?
C39 C38 S12 123.4(16) . . ?
C39 C38 C37 130.9(18) . . ?
C47 C48 Fe3 72.2(13) . . ?
C47 C48 C49 110(2) . . ?
C49 C48 Fe3 68.0(10) . . ?
C48 C47 Fe3 70.9(12) . . ?
C48 C47 C46 110.0(19) . . ?
C46 C47 Fe3 71.0(11) . . ?
C7 C11 Fe2 67.5(9) . . ?
C7 C11 C10 108.8(16) . . ?
C10 C11 Fe2 68.4(10) . . ?
C35 C36 C37 119(2) . . ?
C44 C45 Fe3 71.2(10) . . ?
C44 C45 C41 106.3(15) . . ?
C41 C45 Fe3 69.4(8) . . ?
N4 C53 C54 113.0(15) . . ?
C29 C25 Fe1 69.1(8) . . ?
C24 C25 C29 126.0(14) . . ?
C24 C25 Fe1 127.5(11) . . ?
C26 C25 C29 105.5(13) . . ?
C26 C25 C24 128.5(14) . . ?
C26 C25 Fe1 69.1(9) . . ?
C23 S5 C20 100.1(11) . . ?
C44 C43 Fe3 67.6(9) . . ?
C42 C43 Fe3 66.1(9) . . ?
C42 C43 C44 98.7(14) . . ?
C56 C57 S11 111.6(16) . . ?
C8 C9 Fe2 70.1(10) . . ?
C10 C9 Fe2 70.8(10) . . ?
C10 C9 C8 114.5(18) . . ?
C12 C16 Fe2 66.8(9) . . ?
C12 C16 C15 104.1(16) . . ?
C15 C16 Fe2 69.7(9) . . ?
C48 C49 Fe3 67.6(11) . . ?
C50 C49 Fe3 70.1(12) . . ?
C50 C49 C48 100(2) . . ?
C53 C54 S11 125.1(18) . . ?
C55 C54 S11 114.2(15) . . ?
C55 C54 C53 120.7(19) . . ?
C20 C21 C22 104.1(18) . . ?
C53 N4 C58 114.4(14) . . ?
C52 N4 C53 123.6(14) . . ?
C52 N4 C58 121.8(12) . . ?
C63 C59 Fe4 72.2(16) . . ?
C63 C59 C58 132(3) . . ?
C63 C59 C60 105(2) . . ?
C58 C59 Fe4 122.3(15) . . ?
C60 C59 Fe4 68.2(15) . . ?
C60 C59 C58 123(3) . . ?
C38 C39 N3 115.6(13) . . ?
C17 N2 C5 120.9(10) . . ?
C17 N2 C6 120.2(10) . . ?
C6 N2 C5 118.7(11) . . ?
N1 C24 C25 109.4(10) . . ?
S9 C52 S10 117.7(9) . . ?
N4 C52 S9 121.6(11) . . ?
N4 C52 S10 120.7(11) . . ?
C49 C50 Fe3 71.0(10) . . ?
C49 C50 C46 115.5(18) . . ?
C46 C50 Fe3 72.3(10) . . ?
S4 C17 S3 119.8(8) . . ?
N2 C17 S3 120.7(9) . . ?
N2 C17 S4 119.4(9) . . ?
C59 C58 N4 105.9(15) . . ?
C40 C41 Fe3 123.5(9) . . ?
C45 C41 Fe3 69.8(7) . . ?
C45 C41 C40 129.0(13) . . ?
C42 C41 Fe3 68.8(8) . . ?
C42 C41 C40 122.1(12) . . ?
C42 C41 C45 108.8(12) . . ?
C5 C4 S6 120.2(15) . . ?
C3 C4 S6 113.9(14) . . ?
C3 C4 C5 125.8(17) . . ?
C25 C26 C27 107.0(15) . . ?
C25 C26 Fe1 69.7(10) . . ?
C27 C26 Fe1 71.4(9) . . ?
C26 C27 Fe1 66.8(9) . . ?
C28 C27 C26 111.5(15) . . ?
C28 C27 Fe1 72.4(10) . . ?
C47 C46 Fe3 68.7(11) . . ?
C50 C46 Fe3 68.4(10) . . ?
C50 C46 C47 105(2) . . ?
C19 C20 S5 118.6(16) . . ?
C21 C20 C19 130.3(17) . . ?
C21 C20 S5 111.0(14) . . ?
C2 C3 C4 105.8(18) . . ?
C54 C55 C56 110(2) . . ?
C2 C1 S6 117.1(16) . . ?
C59 C60 Fe4 72.1(16) . . ?
C59 C60 C61 113(3) . . ?
C61 C60 Fe4 67.9(15) . . ?
C16 C15 Fe2 68.2(9) . . ?
C14 C15 Fe2 69.7(10) . . ?
C14 C15 C16 109.7(17) . . ?
C57 C56 C55 115(2) . . ?
C43 C42 Fe3 72.4(9) . . ?
C41 C42 Fe3 71.5(8) . . ?
C41 C42 C43 113.5(15) . . ?
C12 C13 Fe2 67.7(10) . . ?
C12 C13 C14 103.4(15) . . ?
C14 C13 Fe2 68.7(9) . . ?
C11 C10 Fe2 70.2(10) . . ?
C9 C10 Fe2 70.3(10) . . ?
C9 C10 C11 105.3(15) . . ?
C15 C14 Fe2 71.8(10) . . ?
C15 C14 C13 110.2(16) . . ?
C13 C14 Fe2 68.0(10) . . ?
C63 C62 Fe4 71.9(14) . . ?
C61 C62 Fe4 69.3(16) . . ?
C61 C62 C63 109(2) . . ?
C1 C2 C3 115(2) . . ?
C23 C22 C21 116.2(19) . . ?
C29 C28 Fe1 66.5(9) . . ?
C27 C28 C29 105.0(14) . . ?
C27 C28 Fe1 68.8(9) . . ?
C22 C23 S5 108.4(14) . . ?
C29 Fe1 C27 66.1(7) . . ?
C29 Fe1 C28 40.1(6) . . ?
C29 Fe1 C32 127.6(8) . . ?
C29 Fe1 C33 110.2(8) . . ?
C25 Fe1 C29 42.5(5) . . ?
C25 Fe1 C27 68.8(6) . . ?
C25 Fe1 C28 70.2(6) . . ?
C25 Fe1 C32 108.6(7) . . ?
C25 Fe1 C33 119.3(8) . . ?
C26 Fe1 C29 69.3(7) . . ?
C26 Fe1 C25 41.2(7) . . ?
C26 Fe1 C27 41.7(6) . . ?
C26 Fe1 C28 69.5(7) . . ?
C26 Fe1 C32 121.7(8) . . ?
C26 Fe1 C33 152.5(7) . . ?
C27 Fe1 C28 38.8(6) . . ?
C34 Fe1 C29 118.7(7) . . ?
C34 Fe1 C25 151.4(7) . . ?
C34 Fe1 C26 167.2(6) . . ?
C34 Fe1 C27 129.9(6) . . ?
C34 Fe1 C28 109.5(7) . . ?
C34 Fe1 C32 62.8(8) . . ?
C34 Fe1 C30 38.4(6) . . ?
C34 Fe1 C33 37.6(7) . . ?
C34 Fe1 C31 65.2(9) . . ?
C32 Fe1 C27 158.0(8) . . ?
C32 Fe1 C28 162.7(8) . . ?
C32 Fe1 C33 35.6(6) . . ?
C30 Fe1 C29 150.5(8) . . ?
C30 Fe1 C25 166.8(8) . . ?
C30 Fe1 C26 130.0(8) . . ?
C30 Fe1 C27 111.4(8) . . ?
C30 Fe1 C28 118.7(8) . . ?
C30 Fe1 C32 66.0(9) . . ?
C30 Fe1 C33 63.9(8) . . ?
C33 Fe1 C27 165.0(7) . . ?
C33 Fe1 C28 129.0(8) . . ?
C31 Fe1 C29 167.3(9) . . ?
C31 Fe1 C25 128.3(9) . . ?
C31 Fe1 C26 109.4(10) . . ?
C31 Fe1 C27 121.9(9) . . ?
C31 Fe1 C28 152.2(9) . . ?
C31 Fe1 C32 41.5(6) . . ?
C31 Fe1 C30 39.6(6) . . ?
C31 Fe1 C33 64.7(10) . . ?
C30 C34 Fe1 71.4(11) . . ?
C33 C34 Fe1 72.9(11) . . ?
C33 C34 C30 109.9(19) . . ?
C68 C64 Fe4 66.1(13) . . ?
C65 C64 Fe4 70.5(17) . . ?
C65 C64 C68 103(2) . . ?
C64 C68 Fe4 70.9(14) . . ?
C66 C68 Fe4 71.3(14) . . ?
C66 C68 C64 105(2) . . ?
C68 C66 Fe4 67.0(13) . . ?
C67 C66 Fe4 68.8(15) . . ?
C67 C66 C68 112(2) . . ?
N2 C6 C7 111.6(11) . . ?
C60 C61 Fe4 69.8(14) . . ?
C62 C61 Fe4 71.3(16) . . ?
C62 C61 C60 104(2) . . ?
S3 Zn1 S2 128.35(17) . . ?
S1 Zn1 S2 78.19(14) . . ?
S1 Zn1 S3 132.19(16) . . ?
S1 Zn1 S4 120.59(16) . . ?
S4 Zn1 S2 125.63(17) . . ?
S4 Zn1 S3 78.97(13) . . ?
C64 C65 Fe4 69.2(16) . . ?
C64 C65 C67 113(3) . . ?
C67 C65 Fe4 67.0(16) . . ?
C66 C67 Fe4 72.3(18) . . ?
C66 C67 C65 104(3) . . ?
C65 C67 Fe4 72.3(18) . . ?
C33 C32 Fe1 72.7(13) . . ?
C33 C32 C31 108(2) . . ?
C31 C32 Fe1 68.1(13) . . ?
C34 C30 Fe1 70.2(10) . . ?
C34 C30 C31 107(2) . . ?
C31 C30 Fe1 69.7(14) . . ?
C34 C33 Fe1 69.5(12) . . ?
C32 C33 Fe1 71.8(13) . . ?
C32 C33 C34 111(2) . . ?
C32 C31 Fe1 70.3(13) . . ?
C30 C31 Fe1 70.7(13) . . ?
C30 C31 C32 104(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
Zn2 S8 2.340(4) . ?
Zn2 S9 2.342(4) . ?
Zn2 S7 2.334(4) . ?
Zn2 S10 2.329(5) . ?
Fe2 C7 1.999(17) . ?
Fe2 C8 2.025(16) . ?
Fe2 C12 2.006(18) . ?
Fe2 C11 2.046(17) . ?
Fe2 C9 2.016(18) . ?
Fe2 C16 2.068(15) . ?
Fe2 C15 2.088(17) . ?
Fe2 C13 2.052(17) . ?
Fe2 C10 2.021(17) . ?
Fe2 C14 2.062(18) . ?
Fe3 C44 2.053(16) . ?
Fe3 C48 2.00(2) . ?
Fe3 C47 2.017(19) . ?
Fe3 C45 2.032(14) . ?
Fe3 C43 2.078(18) . ?
Fe3 C49 2.008(19) . ?
Fe3 C50 1.997(15) . ?
Fe3 C41 2.028(12) . ?
Fe3 C46 2.047(17) . ?
Fe3 C42 1.994(14) . ?
S8 C51 1.737(12) . ?
S2 C18 1.716(12) . ?
S2 Zn1 2.369(5) . ?
S9 C52 1.691(16) . ?
S3 C17 1.719(13) . ?
S3 Zn1 2.342(4) . ?
S7 C51 1.737(12) . ?
S1 C18 1.743(14) . ?
S1 Zn1 2.330(4) . ?
S10 C52 1.740(14) . ?
S6 C4 1.70(2) . ?
S6 C1 1.74(2) . ?
Fe4 C63 2.12(3) . ?
Fe4 C59 2.09(3) . ?
Fe4 C60 2.03(3) . ?
Fe4 C62 2.03(2) . ?
Fe4 C64 2.07(3) . ?
Fe4 C68 2.00(2) . ?
Fe4 C66 2.06(2) . ?
Fe4 C61 2.01(2) . ?
Fe4 C65 2.09(3) . ?
Fe4 C67 2.02(3) . ?
S4 C17 1.715(12) . ?
S4 Zn1 2.330(4) . ?
S12 C35 1.68(2) . ?
S12 C38 1.72(2) . ?
S11 C57 1.77(2) . ?
S11 C54 1.63(2) . ?
N3 C40 1.520(16) . ?
N3 C51 1.275(17) . ?
N3 C39 1.470(17) . ?
N1 C18 1.336(17) . ?
N1 C19 1.410(19) . ?
N1 C24 1.476(14) . ?
C63 C59 1.38(4) . ?
C63 C62 1.50(3) . ?
C29 C25 1.484(18) . ?
C29 C28 1.44(2) . ?
C29 Fe1 2.052(15) . ?
C7 C8 1.45(3) . ?
C7 C11 1.43(2) . ?
C7 C6 1.50(2) . ?
C8 C9 1.40(2) . ?
C44 C45 1.37(2) . ?
C44 C43 1.51(3) . ?
C35 C36 1.22(3) . ?
C40 C41 1.516(18) . ?
C37 C38 1.42(3) . ?
C37 C36 1.39(3) . ?
C5 N2 1.481(15) . ?
C5 C4 1.54(2) . ?
C19 C20 1.50(2) . ?
C12 C16 1.45(3) . ?
C12 C13 1.43(3) . ?
C38 C39 1.41(2) . ?
C48 C47 1.27(3) . ?
C48 C49 1.52(3) . ?
C47 C46 1.40(3) . ?
C11 C10 1.44(3) . ?
C45 C41 1.415(19) . ?
C53 C54 1.52(3) . ?
C53 N4 1.46(2) . ?
C25 C24 1.478(19) . ?
C25 C26 1.44(2) . ?
C25 Fe1 2.043(16) . ?
S5 C20 1.69(2) . ?
S5 C23 1.48(2) . ?
C43 C42 1.44(2) . ?
C57 C56 1.25(3) . ?
C9 C10 1.34(2) . ?
C16 C15 1.49(3) . ?
C49 C50 1.33(3) . ?
C54 C55 1.36(3) . ?
C21 C20 1.40(3) . ?
C21 C22 1.457(18) . ?
N4 C52 1.316(18) . ?
N4 C58 1.54(2) . ?
C59 C58 1.53(3) . ?
C59 C60 1.40(4) . ?
N2 C17 1.395(17) . ?
N2 C6 1.455(16) . ?
C50 C46 1.36(3) . ?
C41 C42 1.37(2) . ?
C4 C3 1.47(3) . ?
C26 C27 1.47(2) . ?
C26 Fe1 2.034(18) . ?
C27 C28 1.41(2) . ?
C27 Fe1 2.097(17) . ?
C3 C2 1.461(19) . ?
C55 C56 1.38(2) . ?
C1 C2 1.25(3) . ?
C60 C61 1.46(3) . ?
C15 C14 1.37(2) . ?
C13 C14 1.52(3) . ?
C62 C61 1.36(2) . ?
C22 C23 1.43(2) . ?
C28 Fe1 2.144(16) . ?
Fe1 C34 2.022(16) . ?
Fe1 C32 2.053(19) . ?
Fe1 C30 2.036(18) . ?
Fe1 C33 2.06(2) . ?
Fe1 C31 2.02(2) . ?
C34 C30 1.34(2) . ?
C34 C33 1.32(3) . ?
C64 C68 1.49(2) . ?
C64 C65 1.43(4) . ?
C68 C66 1.45(2) . ?
C66 C67 1.36(4) . ?
C65 C67 1.43(4) . ?
C32 C33 1.26(2) . ?
C32 C31 1.45(2) . ?
C30 C31 1.38(2) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.317 0.000 202.8 39.9 ?
2 0.000 0.619 0.500 184.4 35.4 ?
3 0.500 0.119 0.500 184.4 35.4 ?
4 0.500 0.817 0.000 202.8 39.9 ?
