#------------------------------------------------------------------------------
#$Date: 2025-03-04 22:05:12 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298241 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/74/7717455.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_7717455
loop_
_publ_author_name
'Icsel, Ceyda'
'Aydinlik, Seyma'
'Aygun, Muhittin'
'Yilmaz, Veysel T.'
_publ_section_title
;
 Cationic first-row transition metal saccharinate complexes with
 tris(2-pyridylmethyl)amine: synthesis, structures and anticancer studies.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              247
_journal_page_last               258
_journal_paper_doi               10.1039/d4dt02258k
_journal_volume                  54
_journal_year                    2024
_chemical_formula_moiety
'C36 H36 Cl2 Fe2 N8 O, 2(C7 H4 N O3 S), 3(H2 O)'
_chemical_formula_sum            'C50 H50 Cl2 Fe2 N10 O10 S2'
_chemical_formula_weight         1197.72
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-10-30
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-10-30 deposited with the CCDC.	2024-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                99.02(3)
_cell_angle_beta                 112.39(3)
_cell_angle_gamma                116.69(4)
_cell_formula_units_Z            4
_cell_length_a                   18.776(8)
_cell_length_b                   19.465(7)
_cell_length_c                   19.694(6)
_cell_measurement_reflns_used    499
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.3130
_cell_measurement_theta_min      3.5930
_cell_volume                     5458(5)
_computing_cell_refinement       'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 8.0667
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -93.00   1.00   1.00   30.02    --  -22.18 -57.00  90.00   94
  2  ω    -37.00  10.00   1.00   30.02    --  -22.18 -77.00-111.00   47
  3  ω    -93.00   2.00   1.00   30.02    --  -22.18 -57.00 -30.00   95
  4  ω    -46.00  47.00   1.00   30.02    --  -22.18  57.00-120.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.3119
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32405
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.105
_diffrn_reflns_theta_max         25.105
_diffrn_reflns_theta_min         3.061
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.79a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_description       prism
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.302
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     897
_refine_ls_number_reflns         32405
_refine_ls_number_restraints     1359
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.2389
_refine_ls_R_factor_gt           0.1241
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1804P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3278
_refine_ls_wR_factor_ref         0.3835
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10907
_reflns_number_total             32405
_reflns_threshold_expression     'I > 2σ(I)'
_twin_special_details
;
Component 2 rotated by -179.9730° 
around [1.00 0.00 -0.00] (reciprocal) or [0.83 0.42 0.37] (direct)
Component 3 rotated by -179.8075° 
around [-0.55 0.58 0.60] (reciprocal) or [0.00 0.71 0.71] (direct)
;
_cod_data_source_file            d4dt02258k2.cif
_cod_data_source_block           Compound_I
_cod_depositor_comments
'Adding full bibliography for 7717453--7717455.cif.'
_cod_original_cell_volume        5457(4)
_cod_database_code               7717455
_shelx_shelxl_version_number     2019/3
_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   0.825
_shelx_estimated_absorpt_t_min   0.743
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.471(2)
 0.3053(19) 0.2234(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 N2-C6
 1.5 with sigma of 0.02
 N15-C80
 1.4 with sigma of 0.02
 C80-C81
 1.5 with sigma of 0.02
 C79-C74 \\sim C79-C78 \\sim C78-C77 \\sim C77-C76 \\sim C76-C75 \\sim C75-C74
 with sigma of 0.02
 C93-C88 \\sim C93-C92 \\sim C92-C91 \\sim C91-C90 \\sim C90-C89 \\sim C89-C88
 with sigma of 0.02
 C86-C81 \\sim C86-C85 \\sim C85-C84 \\sim C84-C83 \\sim C83-C82 \\sim C82-C81
 with sigma of 0.02
 C95-C100 \\sim C96-C95 \\sim C97-C96 \\sim C98-C97 \\sim C99-C98 \\sim C99-C100
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(N20) = Uanis(N17) = Uanis(N18) = Uanis(N19)
Uanis(O8) = Uanis(O10) = Uanis(O9)
Uanis(N11) = Uanis(N12) = Uanis(N14) = Uanis(N13)
Uanis(N8) = Uanis(N9) = Uanis(N10) = Uanis(N7)
Uanis(N5) = Uanis(N16) = Uanis(N15) = Uanis(N6)
Uanis(N3) = Uanis(N2) = Uanis(N1) = Uanis(N4)
Uanis(O11) = Uanis(O12) = Uanis(O13)
Uanis(O2) = Uanis(O4) = Uanis(O3)
Uanis(O1) = Uanis(O14) = Uanis(O15) = Uanis(O16)
Uanis(C74) = Uanis(C79) = Uanis(C78) = Uanis(C77) = Uanis(C76) = Uanis(C75)
Uanis(C50) = Uanis(C51) = Uanis(C52) = Uanis(C53) = Uanis(C54)
Uanis(C68) = Uanis(C69) = Uanis(C70) = Uanis(C71) = Uanis(C72)
Uanis(C14) = Uanis(C15) = Uanis(C16) = Uanis(C17) = Uanis(C18)
Uanis(C32) = Uanis(C33) = Uanis(C34) = Uanis(C35) = Uanis(C36)
Uanis(C55) = Uanis(C56) = Uanis(C57) = Uanis(C58) = Uanis(C59) = Uanis(C60)
Uanis(C66) = Uanis(C65) = Uanis(C64) = Uanis(C63) = Uanis(C62) = Uanis(C61)
Uanis(C48) = Uanis(C47) = Uanis(C46) = Uanis(C45) = Uanis(C44) = Uanis(C43)
Uanis(C37) = Uanis(C38) = Uanis(C39) = Uanis(C40) = Uanis(C41) = Uanis(C42)
Uanis(C7) = Uanis(C6)
Uanis(C19) = Uanis(C20) = Uanis(C21) = Uanis(C22) = Uanis(C23) = Uanis(C24)
Uanis(C25) = Uanis(C26) = Uanis(C27) = Uanis(C28) = Uanis(C29) = Uanis(C30)
Uanis(O2W) = Uanis(O1W)
Uanis(O5W) = Uanis(O3W) = Uanis(O4W) = Uanis(O6W)
5. 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
6.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB), O5W(H5WA,
 H5WB), O6W(H6WA,H6WB)
6.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C13(H13A,H13B), C24(H24A,H24B), C25(H25A,H25B),
 C31(H31A,H31B), C42(H42A,H42B), C43(H43A,H43B), C49(H49A,H49B), C60(H60A,H60B),
  C61(H61A,H61B), C67(H67A,H67B)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C27(H27), C28(H28), C29(H29), C30(H30), C33(H33), C34(H34), C35(H35),
 C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C45(H45), C46(H46), C47(H47),
  C48(H48), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56),
 C57(H57), C58(H58), C63(H63), C64(H64), C65(H65), C66(H66), C69(H69), C70(H70),
  C71(H71), C72(H72), C96(H96), C97(H97), C98(H98), C99(H99), C75(H75),
 C76(H76), C77(H77), C78(H78), C89(H89), C90(H90), C91(H91), C92(H92), C82(H82),
  C83(H83), C84(H84), C85(H85)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_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_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
Fe1 Fe 0.61952(19) 0.08383(17) 1.04274(17) 0.0381(8) Uani 1 1 d . . . . .
Cl1 Cl 0.6093(4) 0.1972(3) 1.0466(3) 0.0534(15) Uani 1 1 d . . . . .
O1 O 0.500000 0.000000 1.000000 0.035(2) Uani 1 2 d S . P . .
N1 N 0.6426(10) 0.0803(9) 1.1576(9) 0.042(2) Uani 1 1 d . . . . .
N2 N 0.6670(11) -0.0009(9) 1.0495(9) 0.042(2) Uani 1 1 d D . . . .
N3 N 0.6240(11) 0.0557(9) 0.9363(9) 0.042(2) Uani 1 1 d . . . . .
N4 N 0.7757(10) 0.1721(9) 1.1099(9) 0.042(2) Uani 1 1 d . . . . .
C1 C 0.6313(15) 0.1243(13) 1.2080(12) 0.057(6) Uani 1 1 d . . . . .
H1 H 0.628618 0.169190 1.200278 0.069 Uiso 1 1 calc R U . . .
C2 C 0.6237(17) 0.1053(15) 1.2712(13) 0.073(7) Uani 1 1 d . . . . .
H2 H 0.615022 0.136525 1.304256 0.087 Uiso 1 1 calc R U . . .
C3 C 0.6290(16) 0.0401(15) 1.2841(14) 0.067(7) Uani 1 1 d . . . . .
H3 H 0.628386 0.028492 1.328043 0.080 Uiso 1 1 calc R U . . .
C4 C 0.6356(14) -0.0095(13) 1.2282(12) 0.051(5) Uani 1 1 d . . . . .
H4 H 0.635184 -0.056342 1.233516 0.062 Uiso 1 1 calc R U . . .
C5 C 0.6429(12) 0.0120(12) 1.1650(12) 0.039(4) Uani 1 1 d . . . . .
C6 C 0.6395(13) -0.0396(11) 1.0982(11) 0.045(3) Uani 1 1 d D . . . .
H6A H 0.678608 -0.059282 1.120712 0.054 Uiso 1 1 calc R U . . .
H6B H 0.576454 -0.088504 1.063960 0.054 Uiso 1 1 calc R U . . .
C7 C 0.6146(14) -0.0608(12) 0.9672(11) 0.045(3) Uani 1 1 d . . . . .
H7A H 0.549536 -0.096153 0.950463 0.054 Uiso 1 1 calc R U . . .
H7B H 0.637334 -0.096252 0.962860 0.054 Uiso 1 1 calc R U . . .
C8 C 0.6257(12) -0.0130(12) 0.9139(12) 0.041(4) Uani 1 1 d . . . . .
C9 C 0.6274(15) -0.0404(14) 0.8470(13) 0.060(6) Uani 1 1 d . . . . .
H9 H 0.627776 -0.088018 0.832740 0.072 Uiso 1 1 calc R U . . .
C10 C 0.6284(17) 0.0063(15) 0.8022(15) 0.071(7) Uani 1 1 d . . . . .
H10 H 0.630667 -0.010992 0.756731 0.086 Uiso 1 1 calc R U . . .
C11 C 0.6264(15) 0.0772(14) 0.8180(13) 0.063(6) Uani 1 1 d . . . . .
H11 H 0.625836 0.107049 0.785518 0.076 Uiso 1 1 calc R U . . .
C12 C 0.6253(13) 0.0987(13) 0.8900(12) 0.052(5) Uani 1 1 d . . . . .
H12 H 0.625556 0.146464 0.905824 0.062 Uiso 1 1 calc R U . . .
C13 C 0.7675(12) 0.0412(11) 1.0834(12) 0.050(5) Uani 1 1 d . . . . .
H13A H 0.778979 0.028031 1.040678 0.060 Uiso 1 1 calc R U . . .
H13B H 0.789980 0.019036 1.121105 0.060 Uiso 1 1 calc R U . . .
C14 C 0.8224(14) 0.1359(12) 1.1258(12) 0.050(2) Uani 1 1 d . . . . .
C15 C 0.9175(14) 0.1835(12) 1.1749(11) 0.050(2) Uani 1 1 d . . . . .
H15 H 0.947721 0.156617 1.189313 0.060 Uiso 1 1 calc R U . . .
C16 C 0.9673(14) 0.2667(12) 1.2024(12) 0.050(2) Uani 1 1 d . . . . .
H16 H 1.031805 0.297745 1.231439 0.060 Uiso 1 1 calc R U . . .
C17 C 0.9207(14) 0.3059(13) 1.1865(12) 0.050(2) Uani 1 1 d . . . . .
H17 H 0.954009 0.364051 1.208093 0.060 Uiso 1 1 calc R U . . .
C18 C 0.8288(14) 0.2613(12) 1.1408(11) 0.050(2) Uani 1 1 d . . . . .
H18 H 0.798894 0.288768 1.128806 0.060 Uiso 1 1 calc R U . . .
Fe2 Fe 0.87814(18) 0.43706(16) 0.96480(16) 0.0308(7) Uani 1 1 d . . . . .
Cl2 Cl 0.8786(3) 0.4424(3) 1.0823(3) 0.0442(14) Uani 1 1 d . . . . .
O14 O 1.000000 0.500000 1.000000 0.035(2) Uani 1 2 d S . P . .
N7 N 0.8687(10) 0.3210(9) 0.9265(9) 0.0385(18) Uani 1 1 d . . . . .
N8 N 0.8400(10) 0.4154(9) 0.8376(9) 0.0385(18) Uani 1 1 d . . . . .
N9 N 0.8657(10) 0.5380(9) 0.9516(9) 0.0385(18) Uani 1 1 d . . . . .
N10 N 0.7233(10) 0.3535(9) 0.8969(9) 0.0385(18) Uani 1 1 d . . . . .
C19 C 0.8632(12) 0.5886(11) 1.0060(12) 0.041(2) Uani 1 1 d . . . . .
H19 H 0.860839 0.578528 1.049954 0.049 Uiso 1 1 calc R U . . .
C20 C 0.8643(12) 0.6580(12) 0.9903(11) 0.041(2) Uani 1 1 d . . . . .
H20 H 0.863480 0.693685 1.026957 0.049 Uiso 1 1 calc R U . . .
C21 C 0.8665(12) 0.6778(12) 0.9279(11) 0.041(2) Uani 1 1 d . . . . .
H21 H 0.867540 0.724293 0.920713 0.049 Uiso 1 1 calc R U . . .
C22 C 0.8671(12) 0.6191(11) 0.8736(12) 0.041(2) Uani 1 1 d . . . . .
H22 H 0.862749 0.624956 0.826475 0.049 Uiso 1 1 calc R U . . .
C23 C 0.8737(13) 0.5562(12) 0.8884(12) 0.041(2) Uani 1 1 d . . . . .
C24 C 0.8824(13) 0.5018(11) 0.8386(11) 0.041(2) Uani 1 1 d . . . . .
H24A H 0.947704 0.526350 0.857408 0.049 Uiso 1 1 calc R U . . .
H24B H 0.853084 0.498064 0.784393 0.049 Uiso 1 1 calc R U . . .
C25 C 0.8831(14) 0.3718(12) 0.8220(12) 0.048(2) Uani 1 1 d . . . . .
H25A H 0.949185 0.412488 0.846403 0.058 Uiso 1 1 calc R U . . .
H25B H 0.857186 0.347018 0.764749 0.058 Uiso 1 1 calc R U . . .
C26 C 0.8685(14) 0.3053(12) 0.8536(12) 0.048(2) Uani 1 1 d . . . . .
C27 C 0.8695(14) 0.2355(12) 0.8271(13) 0.048(2) Uani 1 1 d . . . . .
H27 H 0.868686 0.222510 0.779194 0.058 Uiso 1 1 calc R U . . .
C28 C 0.8716(14) 0.1873(12) 0.8658(12) 0.048(2) Uani 1 1 d . . . . .
H28 H 0.878363 0.144474 0.848502 0.058 Uiso 1 1 calc R U . . .
C29 C 0.8636(13) 0.2007(12) 0.9328(12) 0.048(2) Uani 1 1 d . . . . .
H29 H 0.856728 0.162987 0.957458 0.058 Uiso 1 1 calc R U . . .
C30 C 0.8661(13) 0.2710(11) 0.9620(13) 0.048(2) Uani 1 1 d . . . . .
H30 H 0.865929 0.282853 1.009533 0.058 Uiso 1 1 calc R U . . .
C31 C 0.7371(12) 0.3675(13) 0.7843(11) 0.058(6) Uani 1 1 d . . . . .
H31A H 0.722046 0.405269 0.766095 0.069 Uiso 1 1 calc R U . . .
H31B H 0.718966 0.323952 0.737441 0.069 Uiso 1 1 calc R U . . .
C32 C 0.6822(14) 0.3295(13) 0.8172(13) 0.052(3) Uani 1 1 d . . . . .
C33 C 0.5851(13) 0.2726(12) 0.7657(12) 0.052(3) Uani 1 1 d . . . . .
H33 H 0.557655 0.256608 0.710589 0.063 Uiso 1 1 calc R U . . .
C34 C 0.5333(14) 0.2419(13) 0.8000(12) 0.052(3) Uani 1 1 d . . . . .
H34 H 0.469333 0.206134 0.766455 0.063 Uiso 1 1 calc R U . . .
C35 C 0.5679(13) 0.2596(13) 0.8779(12) 0.052(3) Uani 1 1 d . . . . .
H35 H 0.531927 0.236782 0.900260 0.063 Uiso 1 1 calc R U . . .
C36 C 0.6674(13) 0.3183(13) 0.9240(12) 0.052(3) Uani 1 1 d . . . . .
H36 H 0.695377 0.333073 0.978947 0.063 Uiso 1 1 calc R U . . .
Fe3 Fe 0.62055(19) 0.53839(15) 1.05578(16) 0.0324(7) Uani 1 1 d . . . . .
Cl3 Cl 0.6163(4) 0.4184(3) 1.0481(3) 0.0501(15) Uani 1 1 d . . . . .
O16 O 0.500000 0.500000 1.000000 0.035(2) Uani 1 2 d S . P . .
N13 N 0.6275(10) 0.5753(9) 1.1690(9) 0.0398(18) Uani 1 1 d . . . . .
N14 N 0.6674(11) 0.6712(9) 1.0817(9) 0.0398(18) Uani 1 1 d . . . . .
N11 N 0.6347(11) 0.5530(9) 0.9558(9) 0.0398(18) Uani 1 1 d . . . . .
N12 N 0.7772(10) 0.6116(9) 1.1391(9) 0.0398(18) Uani 1 1 d . . . . .
C37 C 0.6326(14) 0.5342(13) 1.2150(12) 0.053(3) Uani 1 1 d . . . . .
H37 H 0.629302 0.484689 1.199286 0.064 Uiso 1 1 calc R U . . .
C38 C 0.6432(14) 0.5675(12) 1.2880(12) 0.053(3) Uani 1 1 d . . . . .
H38 H 0.647705 0.539940 1.322407 0.064 Uiso 1 1 calc R U . . .
C39 C 0.6474(15) 0.6428(12) 1.3126(12) 0.053(3) Uani 1 1 d . . . . .
H39 H 0.649035 0.662377 1.359720 0.064 Uiso 1 1 calc R U . . .
C40 C 0.6490(14) 0.6843(13) 1.2632(12) 0.053(3) Uani 1 1 d . . . . .
H40 H 0.659488 0.737065 1.279697 0.064 Uiso 1 1 calc R U . . .
C41 C 0.6354(15) 0.6499(13) 1.1891(13) 0.053(3) Uani 1 1 d . . . . .
C42 C 0.6251(15) 0.6858(13) 1.1290(12) 0.053(3) Uani 1 1 d . . . . .
H42A H 0.654612 0.745531 1.155329 0.064 Uiso 1 1 calc R U . . .
H42B H 0.559642 0.660877 1.092909 0.064 Uiso 1 1 calc R U . . .
C43 C 0.6215(14) 0.6695(12) 0.9983(11) 0.049(2) Uani 1 1 d . . . . .
H43A H 0.556095 0.645677 0.978516 0.059 Uiso 1 1 calc R U . . .
H43B H 0.649828 0.726183 1.000516 0.059 Uiso 1 1 calc R U . . .
C44 C 0.6324(14) 0.6175(13) 0.9420(12) 0.049(2) Uani 1 1 d . . . . .
C45 C 0.6320(13) 0.6346(13) 0.8781(12) 0.049(2) Uani 1 1 d . . . . .
H45 H 0.634174 0.682207 0.873412 0.059 Uiso 1 1 calc R U . . .
C46 C 0.6282(14) 0.5801(12) 0.8187(12) 0.049(2) Uani 1 1 d . . . . .
H46 H 0.625748 0.588013 0.772719 0.059 Uiso 1 1 calc R U . . .
C47 C 0.6283(13) 0.5128(12) 0.8353(12) 0.049(2) Uani 1 1 d . . . . .
H47 H 0.625425 0.474302 0.798025 0.059 Uiso 1 1 calc R U . . .
C48 C 0.6325(13) 0.4996(13) 0.9042(12) 0.049(2) Uani 1 1 d . . . . .
H48 H 0.633777 0.454490 0.912963 0.059 Uiso 1 1 calc R U . . .
C49 C 0.7690(14) 0.7298(11) 1.1193(13) 0.055(5) Uani 1 1 d . . . . .
H49A H 0.788516 0.783683 1.154071 0.066 Uiso 1 1 calc R U . . .
H49B H 0.783831 0.738053 1.077894 0.066 Uiso 1 1 calc R U . . .
C50 C 0.8224(15) 0.6982(13) 1.1676(12) 0.050(2) Uani 1 1 d . . . . .
C51 C 0.9125(14) 0.7511(13) 1.2258(12) 0.050(2) Uani 1 1 d . . . . .
H51 H 0.940503 0.808631 1.241845 0.060 Uiso 1 1 calc R U . . .
C52 C 0.9639(14) 0.7196(12) 1.2622(12) 0.050(2) Uani 1 1 d . . . . .
H52 H 1.025195 0.754572 1.304155 0.060 Uiso 1 1 calc R U . . .
C53 C 0.9166(14) 0.6306(12) 1.2311(12) 0.050(2) Uani 1 1 d . . . . .
H53 H 0.947945 0.605717 1.249765 0.060 Uiso 1 1 calc R U . . .
C54 C 0.8269(14) 0.5836(13) 1.1748(12) 0.050(2) Uani 1 1 d . . . . .
H54 H 0.796683 0.525871 1.159353 0.060 Uiso 1 1 calc R U . . .
Fe4 Fe 0.8856(2) 0.44028(18) 0.41348(18) 0.0485(9) Uani 1 1 d . . . . .
Cl4 Cl 0.9156(4) 0.4597(3) 0.3132(3) 0.0644(18) Uani 1 1 d . . . . .
O15 O 1.000000 0.500000 0.500000 0.035(2) Uani 1 2 d S . P . .
N17 N 0.8682(11) 0.5399(9) 0.4448(10) 0.050(2) Uani 1 1 d . . . . .
N20 N 0.7303(12) 0.3684(9) 0.3224(11) 0.050(2) Uani 1 1 d . . . . .
N19 N 0.8689(11) 0.3232(9) 0.4074(10) 0.050(2) Uani 1 1 d . . . . .
N18 N 0.8193(12) 0.4048(9) 0.4849(10) 0.050(2) Uani 1 1 d . . . . .
C55 C 0.8766(16) 0.5956(12) 0.4132(14) 0.065(3) Uani 1 1 d . . . . .
H55 H 0.883234 0.588708 0.368597 0.078 Uiso 1 1 calc R U . . .
C56 C 0.8759(16) 0.6664(13) 0.4448(14) 0.065(3) Uani 1 1 d . . . . .
H56 H 0.885463 0.707489 0.424219 0.078 Uiso 1 1 calc R U . . .
C57 C 0.8604(16) 0.6701(13) 0.5065(14) 0.065(3) Uani 1 1 d . . . . .
H57 H 0.858119 0.714735 0.527728 0.078 Uiso 1 1 calc R U . . .
C58 C 0.8473(16) 0.6089(12) 0.5409(14) 0.065(3) Uani 1 1 d . . . . .
H58 H 0.834083 0.612033 0.581821 0.078 Uiso 1 1 calc R U . . .
C59 C 0.8554(16) 0.5426(13) 0.5097(14) 0.065(3) Uani 1 1 d . . . . .
C60 C 0.8486(16) 0.4821(12) 0.5469(14) 0.065(3) Uani 1 1 d . . . . .
H60A H 0.803243 0.470197 0.563372 0.078 Uiso 1 1 calc R U . . .
H60B H 0.908082 0.504003 0.593513 0.078 Uiso 1 1 calc R U . . .
C61 C 0.8596(14) 0.3613(12) 0.5247(12) 0.049(2) Uani 1 1 d . . . . .
H61A H 0.822995 0.330050 0.545920 0.059 Uiso 1 1 calc R U . . .
H61B H 0.922256 0.402698 0.569104 0.059 Uiso 1 1 calc R U . . .
C62 C 0.8616(14) 0.3027(12) 0.4672(13) 0.049(2) Uani 1 1 d . . . . .
C63 C 0.8572(14) 0.2299(11) 0.4745(13) 0.049(2) Uani 1 1 d . . . . .
H63 H 0.849782 0.214211 0.514827 0.059 Uiso 1 1 calc R U . . .
C64 C 0.8639(14) 0.1845(12) 0.4221(12) 0.049(2) Uani 1 1 d . . . . .
H64 H 0.861644 0.136874 0.426906 0.059 Uiso 1 1 calc R U . . .
C65 C 0.8742(14) 0.2052(12) 0.3603(13) 0.049(2) Uani 1 1 d . . . . .
H65 H 0.879203 0.173859 0.323765 0.059 Uiso 1 1 calc R U . . .
C66 C 0.8761(14) 0.2763(12) 0.3582(13) 0.049(2) Uani 1 1 d . . . . .
H66 H 0.883316 0.292710 0.318177 0.059 Uiso 1 1 calc R U . . .
C67 C 0.7187(15) 0.3502(15) 0.4372(13) 0.074(6) Uani 1 1 d . . . . .
H67A H 0.693882 0.372111 0.462742 0.088 Uiso 1 1 calc R U . . .
H67B H 0.700207 0.295533 0.438758 0.088 Uiso 1 1 calc R U . . .
C68 C 0.6739(18) 0.3385(14) 0.3513(15) 0.061(3) Uani 1 1 d . . . . .
C69 C 0.5840(17) 0.3029(13) 0.3042(14) 0.061(3) Uani 1 1 d . . . . .
H69 H 0.546184 0.285339 0.325952 0.074 Uiso 1 1 calc R U . . .
C70 C 0.5424(17) 0.2901(13) 0.2237(14) 0.061(3) Uani 1 1 d . . . . .
H70 H 0.478634 0.263197 0.191278 0.074 Uiso 1 1 calc R U . . .
C71 C 0.5998(17) 0.3189(13) 0.1963(14) 0.061(3) Uani 1 1 d . . . . .
H71 H 0.576132 0.313647 0.143459 0.074 Uiso 1 1 calc R U . . .
C72 C 0.6906(17) 0.3551(13) 0.2429(14) 0.061(3) Uani 1 1 d . . . . .
H72 H 0.728295 0.371993 0.220991 0.074 Uiso 1 1 calc R U . . .
S1 S 0.8175(4) -0.1175(3) 1.0091(4) 0.0521(16) Uani 1 1 d . . . . .
O2 O 0.8446(10) 0.0090(8) 0.8942(10) 0.070(3) Uani 1 1 d . . . . .
O3 O 0.7563(10) -0.1280(8) 1.0376(10) 0.070(3) Uani 1 1 d . . . . .
O4 O 0.8313(10) -0.1841(8) 0.9986(9) 0.070(3) Uani 1 1 d . . . . .
N5 N 0.7883(14) -0.1008(11) 0.9334(11) 0.073(3) Uani 1 1 d . . . . .
C94 C 0.8484(17) -0.0255(16) 0.9423(16) 0.074(6) Uani 1 1 d . . . . .
C95 C 0.9259(15) 0.0245(12) 1.0223(14) 0.056(5) Uani 1 1 d D . . . .
C96 C 1.0061(13) 0.1053(12) 1.0566(13) 0.060(6) Uani 1 1 d D . . . .
H96 H 1.013783 0.138086 1.027016 0.072 Uiso 1 1 calc R U . . .
C97 C 1.0736(15) 0.1350(13) 1.1353(12) 0.062(6) Uani 1 1 d D . . . .
H97 H 1.127134 0.188452 1.157607 0.075 Uiso 1 1 calc R U . . .
C98 C 1.0661(14) 0.0898(12) 1.1828(14) 0.069(7) Uani 1 1 d D . . . .
H98 H 1.110745 0.113266 1.236773 0.083 Uiso 1 1 calc R U . . .
C99 C 0.9913(13) 0.0102(12) 1.1475(13) 0.069(6) Uani 1 1 d D . . . .
H99 H 0.986379 -0.023893 1.176067 0.083 Uiso 1 1 calc R U . . .
C100 C 0.9225(14) -0.0208(12) 1.0699(12) 0.051(5) Uani 1 1 d D . . . .
S2 S 0.1269(4) 0.0252(4) 0.7069(4) 0.0587(17) Uani 1 1 d . . . . .
O5 O 0.3109(10) 0.1247(9) 0.6661(9) 0.075(5) Uani 1 1 d . . . . .
O6 O 0.1252(11) -0.0357(9) 0.7428(8) 0.074(5) Uani 1 1 d . . . . .
O7 O 0.0801(11) 0.0657(9) 0.7224(9) 0.082(5) Uani 1 1 d . . . . .
N6 N 0.2334(13) 0.0940(11) 0.7283(11) 0.073(3) Uani 1 1 d . . . . .
C73 C 0.2386(17) 0.0834(14) 0.6618(14) 0.059(6) Uani 1 1 d . . . . .
C74 C 0.1512(16) 0.0162(13) 0.5895(12) 0.060(3) Uani 1 1 d D . . . .
C75 C 0.1332(14) -0.0114(12) 0.5129(11) 0.060(3) Uani 1 1 d D . . . .
H75 H 0.180456 0.015022 0.502061 0.072 Uiso 1 1 calc R U . . .
C76 C 0.0472(13) -0.0772(11) 0.4519(13) 0.060(3) Uani 1 1 d D . . . .
H76 H 0.037806 -0.097506 0.401150 0.072 Uiso 1 1 calc R U . . .
C77 C -0.0250(16) -0.1131(13) 0.4650(12) 0.060(3) Uani 1 1 d D . . . .
H77 H -0.084646 -0.155110 0.423156 0.072 Uiso 1 1 calc R U . . .
C78 C -0.0063(14) -0.0848(12) 0.5431(11) 0.060(3) Uani 1 1 d D . . . .
H78 H -0.054223 -0.108803 0.553582 0.072 Uiso 1 1 calc R U . . .
C79 C 0.0822(13) -0.0218(12) 0.6053(13) 0.060(3) Uani 1 1 d D . . . .
S3 S 0.7179(4) 0.1830(4) 0.6017(4) 0.0609(18) Uani 1 1 d . . . . .
O8 O 0.5563(11) 0.1265(10) 0.3975(10) 0.086(3) Uani 1 1 d . . . . .
O9 O 0.6946(11) 0.1963(10) 0.6623(9) 0.086(3) Uani 1 1 d . . . . .
O10 O 0.8171(11) 0.2288(10) 0.6346(9) 0.086(3) Uani 1 1 d . . . . .
N16 N 0.6698(14) 0.2009(11) 0.5290(12) 0.073(3) Uani 1 1 d . . . . .
C87 C 0.606(2) 0.1305(17) 0.4635(16) 0.087(8) Uani 1 1 d . . . . .
C88 C 0.5963(14) 0.0517(12) 0.4749(12) 0.059(6) Uani 1 1 d D . . . .
C89 C 0.5360(17) -0.0308(12) 0.4201(15) 0.087(8) Uani 1 1 d D . . . .
H89 H 0.491081 -0.046293 0.368173 0.104 Uiso 1 1 calc R U . . .
C90 C 0.5470(19) -0.0888(16) 0.4474(15) 0.096(9) Uani 1 1 d D . . . .
H90 H 0.509980 -0.144525 0.411684 0.115 Uiso 1 1 calc R U . . .
C91 C 0.6093(19) -0.0682(14) 0.5239(15) 0.104(10) Uani 1 1 d D . . . .
H91 H 0.612502 -0.108933 0.541522 0.124 Uiso 1 1 calc R U . . .
C92 C 0.6680(18) 0.0163(13) 0.5749(16) 0.090(8) Uani 1 1 d D . . . .
H92 H 0.711728 0.031382 0.627148 0.108 Uiso 1 1 calc R U . . .
C93 C 0.6651(14) 0.0791(13) 0.5520(12) 0.057(5) Uani 1 1 d D . . . .
S4 S 0.7091(5) 0.5346(4) 0.6555(4) 0.0662(19) Uani 1 1 d . . . . .
O11 O 0.7218(13) 0.7220(12) 0.6565(10) 0.101(3) Uani 1 1 d . . . . .
O12 O 0.7905(13) 0.5287(11) 0.6678(10) 0.101(3) Uani 1 1 d . . . . .
O13 O 0.6540(14) 0.4797(12) 0.6818(10) 0.101(3) Uani 1 1 d . . . . .
N15 N 0.7433(14) 0.6266(11) 0.6970(11) 0.073(3) Uani 1 1 d D . . . .
C80 C 0.7169(18) 0.6579(16) 0.6433(13) 0.084(8) Uani 1 1 d D . . . .
C81 C 0.6510(14) 0.5906(13) 0.5583(12) 0.057(5) Uani 1 1 d D . . . .
C82 C 0.6065(16) 0.5975(14) 0.4890(12) 0.081(8) Uani 1 1 d D . . . .
H82 H 0.615365 0.648717 0.490001 0.097 Uiso 1 1 calc R U . . .
C83 C 0.5481(15) 0.5278(12) 0.4172(13) 0.063(6) Uani 1 1 d D . . . .
H83 H 0.514218 0.530565 0.370076 0.075 Uiso 1 1 calc R U . . .
C84 C 0.5416(15) 0.4546(13) 0.4174(12) 0.062(6) Uani 1 1 d D . . . .
H84 H 0.503485 0.408103 0.369091 0.074 Uiso 1 1 calc R U . . .
C85 C 0.5894(15) 0.4467(15) 0.4864(11) 0.068(7) Uani 1 1 d D . . . .
H85 H 0.585450 0.397177 0.485513 0.082 Uiso 1 1 calc R U . . .
C86 C 0.6426(14) 0.5167(13) 0.5558(12) 0.057(6) Uani 1 1 d D . . . .
O1W O 0.7639(19) -0.0347(18) 0.7298(15) 0.200(8) Uani 1 1 d . . . . .
H1WA H 0.815246 -0.000140 0.773202 0.301 Uiso 1 1 d R U . . .
H1WB H 0.778686 -0.049930 0.697453 0.301 Uiso 1 1 d R U . . .
O2W O 0.8849(19) -0.0053(18) 0.6715(15) 0.200(8) Uani 1 1 d . . . . .
H2WA H 0.849536 -0.031735 0.621087 0.301 Uiso 1 1 d R U . . .
H2WB H 0.933536 -0.004515 0.681597 0.301 Uiso 1 1 d R U . . .
O3W O 0.3463(15) 0.2146(13) 0.5722(12) 0.154(4) Uani 1 1 d . . . . .
H3WA H 0.319712 0.166163 0.572985 0.231 Uiso 1 1 d R U . . .
H3WB H 0.312162 0.207883 0.525095 0.231 Uiso 1 1 d R U . . .
O4W O 0.2022(15) 0.1760(13) 0.4245(12) 0.154(4) Uani 1 1 d . . . . .
H4WA H 0.158780 0.142820 0.376496 0.231 Uiso 1 1 d R U . . .
H4WB H 0.208150 0.222640 0.428556 0.231 Uiso 1 1 d R U . . .
O5W O 0.5164(15) 0.3000(13) 0.5869(12) 0.154(4) Uani 1 1 d . . . . .
H5WA H 0.560632 0.338541 0.632666 0.231 Uiso 1 1 d R U . . .
H5WB H 0.467612 0.289191 0.587556 0.231 Uiso 1 1 d R U . . .
O6W O 0.6463(15) 0.7562(13) 0.7708(12) 0.154(4) Uani 1 1 d . . . . .
H6WA H 0.684702 0.776326 0.755131 0.231 Uiso 1 1 d R U . . .
H6WB H 0.680042 0.774666 0.821361 0.231 Uiso 1 1 d R U . . .
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'
Cl Cl 0.1484 0.1585 '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'
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
17 8 -5 0.1259
-4 13 17 0.1214
-26 8 12 0.1505
26 -7 -10 0.1560
-9 19 -20 0.1360
-4 -4 27 0.1560
-5 2 -21 0.1544
13 4 -27 0.1669
-20 -4 22 0.1570
4 -9 -21 0.1336
7 -18 -15 0.1254
22 -21 3 0.1164
-4 -20 1 0.1380
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
O1 Fe1 Cl1 101.69(19) . . ?
O1 Fe1 N1 88.1(4) . . ?
O1 Fe1 N2 93.1(4) . . ?
O1 Fe1 N3 95.9(4) . . ?
O1 Fe1 N4 167.8(4) . . ?
N1 Fe1 Cl1 103.2(4) . . ?
N1 Fe1 N2 78.5(6) . . ?
N1 Fe1 N4 83.4(6) . . ?
N2 Fe1 Cl1 165.1(5) . . ?
N2 Fe1 N4 76.7(6) . . ?
N3 Fe1 Cl1 101.1(5) . . ?
N3 Fe1 N1 154.0(6) . . ?
N3 Fe1 N2 75.7(6) . . ?
N3 Fe1 N4 88.0(6) . . ?
N4 Fe1 Cl1 88.8(4) . . ?
Fe1 O1 Fe1 180.0 . 2_657 ?
C1 N1 Fe1 124.6(14) . . ?
C1 N1 C5 120.2(19) . . ?
C5 N1 Fe1 112.6(12) . . ?
C6 N2 Fe1 104.8(11) . . ?
C6 N2 C7 111.3(15) . . ?
C6 N2 C13 110.4(16) . . ?
C7 N2 Fe1 104.0(11) . . ?
C7 N2 C13 111.9(14) . . ?
C13 N2 Fe1 114.2(11) . . ?
C8 N3 Fe1 116.3(15) . . ?
C12 N3 Fe1 126.3(14) . . ?
C12 N3 C8 117.4(18) . . ?
C14 N4 Fe1 115.4(13) . . ?
C14 N4 C18 117.1(17) . . ?
C18 N4 Fe1 127.4(13) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 123(2) . . ?
C2 C1 H1 118.6 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119(2) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 121.0 . . ?
C2 C3 C4 118(2) . . ?
C4 C3 H3 121.0 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120(2) . . ?
C5 C4 H4 119.8 . . ?
N1 C5 C4 119.0(19) . . ?
N1 C5 C6 115.2(17) . . ?
C4 C5 C6 125.3(18) . . ?
N2 C6 C5 117.4(16) . . ?
N2 C6 H6A 108.0 . . ?
N2 C6 H6B 108.0 . . ?
C5 C6 H6A 108.0 . . ?
C5 C6 H6B 108.0 . . ?
H6A C6 H6B 107.2 . . ?
N2 C7 H7A 109.9 . . ?
N2 C7 H7B 109.9 . . ?
N2 C7 C8 108.8(15) . . ?
H7A C7 H7B 108.3 . . ?
C8 C7 H7A 109.9 . . ?
C8 C7 H7B 109.9 . . ?
N3 C8 C7 112.0(18) . . ?
N3 C8 C9 124(2) . . ?
C9 C8 C7 123.9(19) . . ?
C8 C9 H9 122.1 . . ?
C8 C9 C10 116(2) . . ?
C10 C9 H9 122.1 . . ?
C9 C10 H10 116.9 . . ?
C9 C10 C11 126(2) . . ?
C11 C10 H10 116.9 . . ?
C10 C11 H11 124.1 . . ?
C10 C11 C12 112(2) . . ?
C12 C11 H11 124.1 . . ?
N3 C12 C11 125(2) . . ?
N3 C12 H12 117.6 . . ?
C11 C12 H12 117.6 . . ?
N2 C13 H13A 108.8 . . ?
N2 C13 H13B 108.8 . . ?
N2 C13 C14 114.0(15) . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
N4 C14 C13 117.4(18) . . ?
N4 C14 C15 120.9(19) . . ?
C15 C14 C13 121.5(19) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 122(2) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 H16 120.9 . . ?
C15 C16 C17 118(2) . . ?
C17 C16 H16 120.9 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 121(2) . . ?
C18 C17 H17 119.6 . . ?
N4 C18 H18 119.6 . . ?
C17 C18 N4 121(2) . . ?
C17 C18 H18 119.6 . . ?
O14 Fe2 Cl2 101.67(17) . . ?
O14 Fe2 N7 92.7(4) . . ?
O14 Fe2 N8 92.4(4) . . ?
O14 Fe2 N9 91.1(4) . . ?
O14 Fe2 N10 168.6(4) . . ?
N7 Fe2 Cl2 101.3(5) . . ?
N7 Fe2 N8 79.3(6) . . ?
N7 Fe2 N10 83.8(5) . . ?
N8 Fe2 Cl2 165.9(4) . . ?
N9 Fe2 Cl2 100.6(4) . . ?
N9 Fe2 N7 156.5(6) . . ?
N9 Fe2 N8 77.4(6) . . ?
N9 Fe2 N10 88.0(6) . . ?
N10 Fe2 Cl2 89.6(4) . . ?
N10 Fe2 N8 76.4(6) . . ?
Fe2 O14 Fe2 180.0 2_767 . ?
C26 N7 Fe2 111.1(13) . . ?
C30 N7 Fe2 128.2(13) . . ?
C30 N7 C26 120.7(16) . . ?
C24 N8 Fe2 103.6(10) . . ?
C25 N8 Fe2 103.3(12) . . ?
C25 N8 C24 114.7(14) . . ?
C25 N8 C31 115.0(15) . . ?
C31 N8 Fe2 110.6(11) . . ?
C31 N8 C24 108.8(15) . . ?
C19 N9 Fe2 123.9(13) . . ?
C19 N9 C23 121.7(17) . . ?
C23 N9 Fe2 113.8(12) . . ?
C32 N10 Fe2 115.7(13) . . ?
C36 N10 Fe2 128.5(14) . . ?
C36 N10 C32 115.5(17) . . ?
N9 C19 H19 122.5 . . ?
N9 C19 C20 115.1(18) . . ?
C20 C19 H19 122.5 . . ?
C19 C20 H20 116.4 . . ?
C21 C20 C19 127.2(19) . . ?
C21 C20 H20 116.4 . . ?
C20 C21 H21 123.6 . . ?
C20 C21 C22 112.9(18) . . ?
C22 C21 H21 123.6 . . ?
C21 C22 H22 118.6 . . ?
C23 C22 C21 122.8(19) . . ?
C23 C22 H22 118.6 . . ?
N9 C23 C24 116.7(17) . . ?
C22 C23 N9 119.6(18) . . ?
C22 C23 C24 123.5(19) . . ?
N8 C24 H24A 108.9 . . ?
N8 C24 H24B 108.9 . . ?
C23 C24 N8 113.6(15) . . ?
C23 C24 H24A 108.9 . . ?
C23 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
N8 C25 H25A 109.1 . . ?
N8 C25 H25B 109.1 . . ?
N8 C25 C26 112.7(16) . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
N7 C26 C25 116.7(16) . . ?
C27 C26 N7 115(2) . . ?
C27 C26 C25 127.0(19) . . ?
C26 C27 H27 118.3 . . ?
C28 C27 C26 123(2) . . ?
C28 C27 H27 118.3 . . ?
C27 C28 H28 120.5 . . ?
C27 C28 C29 119.0(19) . . ?
C29 C28 H28 120.5 . . ?
C28 C29 H29 120.9 . . ?
C30 C29 C28 118(2) . . ?
C30 C29 H29 120.9 . . ?
N7 C30 C29 123(2) . . ?
N7 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
N8 C31 H31A 108.0 . . ?
N8 C31 H31B 108.0 . . ?
H31A C31 H31B 107.3 . . ?
C32 C31 N8 117.1(17) . . ?
C32 C31 H31A 108.0 . . ?
C32 C31 H31B 108.0 . . ?
N10 C32 C31 118.6(18) . . ?
N10 C32 C33 122(2) . . ?
C33 C32 C31 119.0(19) . . ?
C32 C33 H33 121.2 . . ?
C34 C33 C32 118(2) . . ?
C34 C33 H33 121.2 . . ?
C33 C34 H34 117.7 . . ?
C35 C34 C33 125(2) . . ?
C35 C34 H34 117.7 . . ?
C34 C35 H35 123.8 . . ?
C34 C35 C36 112(2) . . ?
C36 C35 H35 123.8 . . ?
N10 C36 C35 127(2) . . ?
N10 C36 H36 116.3 . . ?
C35 C36 H36 116.3 . . ?
O16 Fe3 Cl3 102.62(18) . . ?
O16 Fe3 N13 92.2(4) . . ?
O16 Fe3 N14 93.6(4) . . ?
O16 Fe3 N11 90.6(4) . . ?
O16 Fe3 N12 168.4(4) . . ?
N13 Fe3 Cl3 101.2(5) . . ?
N13 Fe3 N14 78.7(6) . . ?
N13 Fe3 N12 81.0(5) . . ?
N14 Fe3 Cl3 163.8(4) . . ?
N14 Fe3 N12 75.9(6) . . ?
N11 Fe3 Cl3 100.2(4) . . ?
N11 Fe3 N13 157.3(6) . . ?
N11 Fe3 N14 78.7(6) . . ?
N11 Fe3 N12 92.2(6) . . ?
N12 Fe3 Cl3 88.0(4) . . ?
Fe3 O16 Fe3 180.0 . 2_667 ?
C37 N13 Fe3 122.6(13) . . ?
C37 N13 C41 124.8(18) . . ?
C41 N13 Fe3 112.2(14) . . ?
C42 N14 Fe3 103.1(11) . . ?
C42 N14 C43 112.3(15) . . ?
C43 N14 Fe3 102.3(11) . . ?
C49 N14 Fe3 113.9(11) . . ?
C49 N14 C42 116.4(15) . . ?
C49 N14 C43 108.0(15) . . ?
C44 N11 Fe3 113.4(12) . . ?
C48 N11 Fe3 125.6(13) . . ?
C48 N11 C44 120.3(18) . . ?
C50 N12 Fe3 114.9(13) . . ?
C54 N12 Fe3 128.2(14) . . ?
C54 N12 C50 115.7(18) . . ?
N13 C37 H37 121.6 . . ?
N13 C37 C38 116.9(19) . . ?
C38 C37 H37 121.6 . . ?
C37 C38 H38 118.9 . . ?
C37 C38 C39 122(2) . . ?
C39 C38 H38 118.9 . . ?
C38 C39 H39 121.9 . . ?
C40 C39 C38 116.1(19) . . ?
C40 C39 H39 121.9 . . ?
C39 C40 H40 119.3 . . ?
C39 C40 C41 121(2) . . ?
C41 C40 H40 119.3 . . ?
N13 C41 C40 118(2) . . ?
N13 C41 C42 117.4(18) . . ?
C40 C41 C42 125(2) . . ?
N14 C42 H42A 109.3 . . ?
N14 C42 H42B 109.3 . . ?
C41 C42 N14 111.8(17) . . ?
C41 C42 H42A 109.3 . . ?
C41 C42 H42B 109.3 . . ?
H42A C42 H42B 107.9 . . ?
N14 C43 H43A 109.7 . . ?
N14 C43 H43B 109.7 . . ?
H43A C43 H43B 108.2 . . ?
C44 C43 N14 109.8(16) . . ?
C44 C43 H43A 109.7 . . ?
C44 C43 H43B 109.7 . . ?
N11 C44 C43 117.3(18) . . ?
N11 C44 C45 124(2) . . ?
C45 C44 C43 118(2) . . ?
C44 C45 H45 120.2 . . ?
C44 C45 C46 120(2) . . ?
C46 C45 H45 120.2 . . ?
C45 C46 H46 123.2 . . ?
C47 C46 C45 113.7(19) . . ?
C47 C46 H46 123.2 . . ?
C46 C47 H47 117.8 . . ?
C46 C47 C48 124(2) . . ?
C48 C47 H47 117.8 . . ?
N11 C48 C47 118(2) . . ?
N11 C48 H48 121.1 . . ?
C47 C48 H48 121.1 . . ?
N14 C49 H49A 109.1 . . ?
N14 C49 H49B 109.1 . . ?
N14 C49 C50 112.4(17) . . ?
H49A C49 H49B 107.9 . . ?
C50 C49 H49A 109.1 . . ?
C50 C49 H49B 109.1 . . ?
N12 C50 C49 115.1(18) . . ?
C51 C50 N12 123(2) . . ?
C51 C50 C49 121.2(19) . . ?
C50 C51 H51 119.9 . . ?
C50 C51 C52 120(2) . . ?
C52 C51 H51 119.9 . . ?
C51 C52 H52 122.1 . . ?
C51 C52 C53 116(2) . . ?
C53 C52 H52 122.1 . . ?
C52 C53 H53 120.4 . . ?
C54 C53 C52 119(2) . . ?
C54 C53 H53 120.4 . . ?
N12 C54 C53 126(2) . . ?
N12 C54 H54 117.1 . . ?
C53 C54 H54 117.1 . . ?
O15 Fe4 Cl4 102.1(2) . . ?
O15 Fe4 N17 90.3(5) . . ?
O15 Fe4 N20 167.8(4) . . ?
O15 Fe4 N19 93.5(5) . . ?
O15 Fe4 N18 92.6(5) . . ?
N17 Fe4 Cl4 100.8(5) . . ?
N17 Fe4 N20 82.9(6) . . ?
N17 Fe4 N18 77.5(6) . . ?
N20 Fe4 Cl4 89.1(5) . . ?
N19 Fe4 Cl4 102.7(5) . . ?
N19 Fe4 N17 154.8(6) . . ?
N19 Fe4 N20 88.6(6) . . ?
N19 Fe4 N18 77.4(6) . . ?
N18 Fe4 Cl4 165.2(5) . . ?
N18 Fe4 N20 76.1(6) . . ?
Fe4 O15 Fe4 180.0 2_766 . ?
C55 N17 Fe4 126.1(14) . . ?
C55 N17 C59 123.8(17) . . ?
C59 N17 Fe4 109.8(13) . . ?
C68 N20 Fe4 115.5(16) . . ?
C68 N20 C72 118(2) . . ?
C72 N20 Fe4 126.6(15) . . ?
C62 N19 Fe4 114.1(13) . . ?
C66 N19 Fe4 127.3(13) . . ?
C66 N19 C62 118.1(17) . . ?
C60 N18 Fe4 109.3(12) . . ?
C60 N18 C61 109.5(16) . . ?
C61 N18 Fe4 103.0(11) . . ?
C67 N18 Fe4 113.6(13) . . ?
C67 N18 C60 110.2(16) . . ?
C67 N18 C61 111.2(16) . . ?
N17 C55 H55 118.9 . . ?
N17 C55 C56 122(2) . . ?
C56 C55 H55 118.9 . . ?
C55 C56 H56 122.0 . . ?
C57 C56 C55 116(2) . . ?
C57 C56 H56 122.0 . . ?
C56 C57 H57 118.2 . . ?
C56 C57 C58 124(2) . . ?
C58 C57 H57 118.2 . . ?
C57 C58 H58 121.3 . . ?
C57 C58 C59 117(2) . . ?
C59 C58 H58 121.3 . . ?
N17 C59 C58 117(2) . . ?
N17 C59 C60 124.2(17) . . ?
C58 C59 C60 119(2) . . ?
N18 C60 H60A 110.5 . . ?
N18 C60 H60B 110.5 . . ?
C59 C60 N18 106.3(18) . . ?
C59 C60 H60A 110.5 . . ?
C59 C60 H60B 110.5 . . ?
H60A C60 H60B 108.7 . . ?
N18 C61 H61A 109.4 . . ?
N18 C61 H61B 109.4 . . ?
N18 C61 C62 111.3(16) . . ?
H61A C61 H61B 108.0 . . ?
C62 C61 H61A 109.4 . . ?
C62 C61 H61B 109.4 . . ?
N19 C62 C61 116.1(18) . . ?
N19 C62 C63 120.5(18) . . ?
C63 C62 C61 123.4(19) . . ?
C62 C63 H63 120.9 . . ?
C64 C63 C62 118(2) . . ?
C64 C63 H63 120.9 . . ?
C63 C64 H64 118.6 . . ?
C63 C64 C65 122.8(19) . . ?
C65 C64 H64 118.6 . . ?
C64 C65 H65 123.1 . . ?
C66 C65 C64 113.8(18) . . ?
C66 C65 H65 123.1 . . ?
N19 C66 C65 126(2) . . ?
N19 C66 H66 116.8 . . ?
C65 C66 H66 116.8 . . ?
N18 C67 H67A 108.0 . . ?
N18 C67 H67B 108.0 . . ?
N18 C67 C68 117.1(19) . . ?
H67A C67 H67B 107.3 . . ?
C68 C67 H67A 108.0 . . ?
C68 C67 H67B 108.0 . . ?
N20 C68 C67 117(2) . . ?
C69 C68 N20 119(2) . . ?
C69 C68 C67 124(2) . . ?
C68 C69 H69 118.1 . . ?
C68 C69 C70 124(2) . . ?
C70 C69 H69 118.1 . . ?
C69 C70 H70 122.2 . . ?
C71 C70 C69 116(3) . . ?
C71 C70 H70 122.2 . . ?
C70 C71 H71 119.3 . . ?
C70 C71 C72 121(3) . . ?
C72 C71 H71 119.3 . . ?
N20 C72 H72 119.0 . . ?
C71 C72 N20 122(2) . . ?
C71 C72 H72 119.0 . . ?
O3 S1 O4 114.3(9) . . ?
O3 S1 N5 111.0(11) . . ?
O3 S1 C100 110.3(9) . . ?
O4 S1 N5 111.5(10) . . ?
O4 S1 C100 111.4(9) . . ?
N5 S1 C100 97.2(10) . . ?
C94 N5 S1 113.7(18) . . ?
O2 C94 N5 130(3) . . ?
O2 C94 C95 117(2) . . ?
N5 C94 C95 113(2) . . ?
C96 C95 C94 132(2) . . ?
C100 C95 C94 111.4(19) . . ?
C100 C95 C96 117(2) . . ?
C95 C96 H96 120.8 . . ?
C97 C96 C95 118(2) . . ?
C97 C96 H96 120.8 . . ?
C96 C97 H97 118.2 . . ?
C96 C97 C98 124(2) . . ?
C98 C97 H97 118.2 . . ?
C97 C98 H98 121.4 . . ?
C99 C98 C97 117(2) . . ?
C99 C98 H98 121.4 . . ?
C98 C99 H99 119.8 . . ?
C98 C99 C100 120(2) . . ?
C100 C99 H99 119.8 . . ?
C95 C100 S1 104.8(15) . . ?
C99 C100 S1 131.7(17) . . ?
C99 C100 C95 124(2) . . ?
O6 S2 O7 115.3(10) . . ?
O6 S2 N6 111.0(10) . . ?
O6 S2 C79 109.1(9) . . ?
O7 S2 N6 112.8(9) . . ?
O7 S2 C79 111.2(10) . . ?
N6 S2 C79 95.6(10) . . ?
C73 N6 S2 110.1(16) . . ?
O5 C73 N6 120(2) . . ?
O5 C73 C74 126(2) . . ?
N6 C73 C74 114(2) . . ?
C75 C74 C73 129(2) . . ?
C79 C74 C73 111.8(19) . . ?
C79 C74 C75 119(2) . . ?
C74 C75 H75 119.3 . . ?
C76 C75 C74 121(2) . . ?
C76 C75 H75 119.3 . . ?
C75 C76 H76 119.8 . . ?
C77 C76 C75 120(2) . . ?
C77 C76 H76 119.8 . . ?
C76 C77 H77 121.1 . . ?
C76 C77 C78 118(2) . . ?
C78 C77 H77 121.1 . . ?
C77 C78 H78 119.4 . . ?
C79 C78 C77 121(2) . . ?
C79 C78 H78 119.4 . . ?
C74 C79 S2 108.5(15) . . ?
C74 C79 C78 119(2) . . ?
C78 C79 S2 132.0(17) . . ?
O9 S3 O10 112.1(9) . . ?
O9 S3 N16 113.1(11) . . ?
O9 S3 C93 110.0(11) . . ?
O10 S3 N16 111.3(11) . . ?
O10 S3 C93 112.0(10) . . ?
N16 S3 C93 97.6(10) . . ?
C87 N16 S3 111.0(18) . . ?
O8 C87 N16 124(3) . . ?
O8 C87 C88 121(2) . . ?
N16 C87 C88 115(2) . . ?
C89 C88 C87 129(2) . . ?
C93 C88 C87 105.5(18) . . ?
C93 C88 C89 125(2) . . ?
C88 C89 H89 122.1 . . ?
C88 C89 C90 116(2) . . ?
C90 C89 H89 122.1 . . ?
C89 C90 H90 118.4 . . ?
C91 C90 C89 123(3) . . ?
C91 C90 H90 118.4 . . ?
C90 C91 H91 121.4 . . ?
C90 C91 C92 117(3) . . ?
C92 C91 H91 121.4 . . ?
C91 C92 H92 118.2 . . ?
C93 C92 C91 124(2) . . ?
C93 C92 H92 118.2 . . ?
C88 C93 S3 110.6(15) . . ?
C88 C93 C92 115(2) . . ?
C92 C93 S3 133.9(18) . . ?
O12 S4 N15 110.3(11) . . ?
O12 S4 C86 110.7(10) . . ?
O13 S4 O12 111.8(11) . . ?
O13 S4 N15 111.7(11) . . ?
O13 S4 C86 112.0(11) . . ?
N15 S4 C86 99.8(11) . . ?
C80 N15 S4 111.5(17) . . ?
O11 C80 N15 127(2) . . ?
O11 C80 C81 119(2) . . ?
N15 C80 C81 112(2) . . ?
C82 C81 C80 129(2) . . ?
C86 C81 C80 111.4(19) . . ?
C86 C81 C82 120(2) . . ?
C81 C82 H82 120.1 . . ?
C81 C82 C83 120(2) . . ?
C83 C82 H82 120.1 . . ?
C82 C83 H83 120.8 . . ?
C84 C83 C82 118(2) . . ?
C84 C83 H83 120.8 . . ?
C83 C84 H84 118.4 . . ?
C83 C84 C85 123(2) . . ?
C85 C84 H84 118.4 . . ?
C84 C85 H85 122.2 . . ?
C86 C85 C84 116(2) . . ?
C86 C85 H85 122.2 . . ?
C81 C86 S4 105.1(15) . . ?
C81 C86 C85 123(2) . . ?
C85 C86 S4 131.7(17) . . ?
H1WA O1W H1WB 104.5 . . ?
H2WA O2W H2WB 104.6 . . ?
H3WA O3W H3WB 104.5 . . ?
H4WA O4W H4WB 104.5 . . ?
H5WA O5W H5WB 104.5 . . ?
H6WA O6W H6WB 104.5 . . ?
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
Fe1 Cl1 2.292(6) . ?
Fe1 O1 1.802(3) . ?
Fe1 N1 2.153(17) . ?
Fe1 N2 2.198(15) . ?
Fe1 N3 2.126(16) . ?
Fe1 N4 2.259(15) . ?
N1 C1 1.35(2) . ?
N1 C5 1.36(2) . ?
N2 C6 1.416(18) . ?
N2 C7 1.46(2) . ?
N2 C13 1.47(2) . ?
N3 C8 1.36(2) . ?
N3 C12 1.33(2) . ?
N4 C14 1.33(2) . ?
N4 C18 1.42(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.39(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.37(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.43(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.41(3) . ?
C5 C6 1.49(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.52(3) . ?
C8 C9 1.36(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.36(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.39(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.42(3) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.52(2) . ?
C14 C15 1.38(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.33(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.38(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.33(2) . ?
C18 H18 0.9300 . ?
Fe2 Cl2 2.296(5) . ?
Fe2 O14 1.795(3) . ?
Fe2 N7 2.170(15) . ?
Fe2 N8 2.236(15) . ?
Fe2 N9 2.122(15) . ?
Fe2 N10 2.234(15) . ?
N7 C26 1.42(2) . ?
N7 C30 1.28(2) . ?
N8 C24 1.50(2) . ?
N8 C25 1.48(2) . ?
N8 C31 1.49(2) . ?
N9 C19 1.368(19) . ?
N9 C23 1.39(2) . ?
N10 C32 1.34(2) . ?
N10 C36 1.32(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.43(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.35(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.44(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.35(2) . ?
C23 C24 1.43(2) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.49(3) . ?
C26 C27 1.39(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.30(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.38(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.37(2) . ?
C30 H30 0.9300 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.42(3) . ?
C32 C33 1.41(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.36(2) . ?
C34 H34 0.9300 . ?
C34 C35 1.33(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.44(2) . ?
C36 H36 0.9300 . ?
Fe3 Cl3 2.280(5) . ?
Fe3 O16 1.794(3) . ?
Fe3 N13 2.166(15) . ?
Fe3 N14 2.219(15) . ?
Fe3 N11 2.129(15) . ?
Fe3 N12 2.280(16) . ?
N13 C37 1.31(2) . ?
N13 C41 1.37(2) . ?
N14 C42 1.51(2) . ?
N14 C43 1.52(2) . ?
N14 C49 1.48(2) . ?
N11 C44 1.34(2) . ?
N11 C48 1.31(2) . ?
N12 C50 1.39(2) . ?
N12 C54 1.32(2) . ?
C37 H37 0.9300 . ?
C37 C38 1.38(2) . ?
C38 H38 0.9300 . ?
C38 C39 1.42(2) . ?
C39 H39 0.9300 . ?
C39 C40 1.36(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.38(2) . ?
C41 C42 1.46(3) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.52(2) . ?
C44 C45 1.35(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.41(2) . ?
C46 H46 0.9300 . ?
C46 C47 1.40(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.40(3) . ?
C48 H48 0.9300 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.52(3) . ?
C50 C51 1.35(2) . ?
C51 H51 0.9300 . ?
C51 C52 1.40(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.43(2) . ?
C53 H53 0.9300 . ?
C53 C54 1.33(2) . ?
C54 H54 0.9300 . ?
Fe4 Cl4 2.292(6) . ?
Fe4 O15 1.794(4) . ?
Fe4 N17 2.143(15) . ?
Fe4 N20 2.289(18) . ?
Fe4 N19 2.133(15) . ?
Fe4 N18 2.208(16) . ?
N17 C55 1.31(2) . ?
N17 C59 1.39(2) . ?
N20 C68 1.34(2) . ?
N20 C72 1.37(3) . ?
N19 C62 1.34(2) . ?
N19 C66 1.313(19) . ?
N18 C60 1.49(2) . ?
N18 C61 1.50(2) . ?
N18 C67 1.45(2) . ?
C55 H55 0.9300 . ?
C55 C56 1.43(2) . ?
C56 H56 0.9300 . ?
C56 C57 1.35(3) . ?
C57 H57 0.9300 . ?
C57 C58 1.43(3) . ?
C58 H58 0.9300 . ?
C58 C59 1.44(2) . ?
C59 C60 1.46(3) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.50(2) . ?
C62 C63 1.41(3) . ?
C63 H63 0.9300 . ?
C63 C64 1.33(2) . ?
C64 H64 0.9300 . ?
C64 C65 1.39(3) . ?
C65 H65 0.9300 . ?
C65 C66 1.37(2) . ?
C66 H66 0.9300 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.50(3) . ?
C68 C69 1.32(3) . ?
C69 H69 0.9300 . ?
C69 C70 1.39(3) . ?
C70 H70 0.9300 . ?
C70 C71 1.33(3) . ?
C71 H71 0.9300 . ?
C71 C72 1.33(3) . ?
C72 H72 0.9300 . ?
S1 O3 1.411(14) . ?
S1 O4 1.432(14) . ?
S1 N5 1.52(2) . ?
S1 C100 1.74(2) . ?
O2 C94 1.24(3) . ?
N5 C94 1.32(3) . ?
C94 C95 1.43(3) . ?
C95 C96 1.401(17) . ?
C95 C100 1.385(17) . ?
C96 H96 0.9300 . ?
C96 C97 1.381(17) . ?
C97 H97 0.9300 . ?
C97 C98 1.386(17) . ?
C98 H98 0.9300 . ?
C98 C99 1.350(17) . ?
C99 H99 0.9300 . ?
C99 C100 1.370(17) . ?
S2 O6 1.467(15) . ?
S2 O7 1.496(14) . ?
S2 N6 1.66(2) . ?
S2 C79 1.73(2) . ?
O5 C73 1.19(2) . ?
N6 C73 1.34(3) . ?
C73 C74 1.46(3) . ?
C74 C75 1.369(16) . ?
C74 C79 1.356(17) . ?
C75 H75 0.9300 . ?
C75 C76 1.369(17) . ?
C76 H76 0.9300 . ?
C76 C77 1.365(16) . ?
C77 H77 0.9300 . ?
C77 C78 1.394(16) . ?
C78 H78 0.9300 . ?
C78 C79 1.383(17) . ?
S3 O9 1.444(16) . ?
S3 O10 1.446(16) . ?
S3 N16 1.56(2) . ?
S3 C93 1.69(2) . ?
O8 C87 1.25(3) . ?
N16 C87 1.33(3) . ?
C87 C88 1.52(3) . ?
C88 C89 1.385(17) . ?
C88 C93 1.376(17) . ?
C89 H89 0.9300 . ?
C89 C90 1.388(18) . ?
C90 H90 0.9300 . ?
C90 C91 1.358(18) . ?
C91 H91 0.9300 . ?
C91 C92 1.393(17) . ?
C92 H92 0.9300 . ?
C92 C93 1.385(17) . ?
S4 O12 1.513(18) . ?
S4 O13 1.440(19) . ?
S4 N15 1.549(17) . ?
S4 C86 1.75(2) . ?
O11 C80 1.19(3) . ?
N15 C80 1.34(2) . ?
C80 C81 1.53(2) . ?
C81 C82 1.367(17) . ?
C81 C86 1.366(17) . ?
C82 H82 0.9300 . ?
C82 C83 1.386(17) . ?
C83 H83 0.9300 . ?
C83 C84 1.377(17) . ?
C84 H84 0.9300 . ?
C84 C85 1.391(17) . ?
C85 H85 0.9300 . ?
C85 C86 1.368(17) . ?
O1W H1WA 0.8494 . ?
O1W H1WB 0.8492 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8497 . ?
O3W H3WA 0.8516 . ?
O3W H3WB 0.8498 . ?
O4W H4WA 0.8502 . ?
O4W H4WB 0.8501 . ?
O5W H5WA 0.8501 . ?
O5W H5WB 0.8488 . ?
O6W H6WA 0.8493 . ?
O6W H6WB 0.8513 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1W H1WA O2 0.85 2.19 2.78(3) 126.8 . yes
O1W H1WB O2W 0.85 2.09 2.80(3) 141.2 . yes
O2W H2WA O4W 0.85 2.39 2.84(3) 113.6 2_656 yes
O2W H2WB O7 0.85 2.16 2.93(3) 149.4 1_655 yes
O3W H3WA O5 0.85 2.15 2.80(3) 132.8 . yes
O3W H3WB O4W 0.85 1.98 2.80(3) 161.8 . yes
O4W H4WA O2W 0.85 2.32 2.84(3) 120.2 2_656 yes
O4W H4WB O11 0.85 2.58 2.95(3) 107.4 2_666 yes
O5W H5WA O13 0.85 2.26 2.93(3) 135.3 . yes
O5W H5WB O3W 0.85 1.94 2.72(3) 153.6 . yes
O6W H6WA O11 0.85 2.53 3.21(3) 137.6 . yes
O6W H6WB N5 0.85 2.31 3.02(3) 141.1 1_565 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 163.2(17) . . . . ?
Fe1 N1 C5 C4 -165.5(14) . . . . ?
Fe1 N1 C5 C6 7.4(19) . . . . ?
Fe1 N2 C6 C5 -35.2(18) . . . . ?
Fe1 N2 C7 C8 51.5(16) . . . . ?
Fe1 N2 C13 C14 14(2) . . . . ?
Fe1 N3 C8 C7 5.5(19) . . . . ?
Fe1 N3 C8 C9 179.1(16) . . . . ?
Fe1 N3 C12 C11 -178.6(14) . . . . ?
Fe1 N4 C14 C13 12(2) . . . . ?
Fe1 N4 C14 C15 -171.8(15) . . . . ?
Fe1 N4 C18 C17 172.9(14) . . . . ?
N1 C1 C2 C3 1(4) . . . . ?
N1 C5 C6 N2 20(2) . . . . ?
N2 C7 C8 N3 -40(2) . . . . ?
N2 C7 C8 C9 146.8(18) . . . . ?
N2 C13 C14 N4 -18(3) . . . . ?
N2 C13 C14 C15 166.2(18) . . . . ?
N3 C8 C9 C10 1(3) . . . . ?
N4 C14 C15 C16 -6(3) . . . . ?
C1 N1 C5 C4 -3(3) . . . . ?
C1 N1 C5 C6 170.0(16) . . . . ?
C1 C2 C3 C4 -4(4) . . . . ?
C2 C3 C4 C5 4(3) . . . . ?
C3 C4 C5 N1 -1(3) . . . . ?
C3 C4 C5 C6 -172.8(17) . . . . ?
C4 C5 C6 N2 -167.1(18) . . . . ?
C5 N1 C1 C2 3(3) . . . . ?
C6 N2 C7 C8 163.7(15) . . . . ?
C6 N2 C13 C14 -103.5(19) . . . . ?
C7 N2 C6 C5 -147.0(15) . . . . ?
C7 N2 C13 C14 132.0(18) . . . . ?
C7 C8 C9 C10 173.6(19) . . . . ?
C8 N3 C12 C11 1(3) . . . . ?
C8 C9 C10 C11 -1(4) . . . . ?
C9 C10 C11 C12 1(3) . . . . ?
C10 C11 C12 N3 -2(3) . . . . ?
C12 N3 C8 C7 -174.5(16) . . . . ?
C12 N3 C8 C9 -1(3) . . . . ?
C13 N2 C6 C5 88.1(18) . . . . ?
C13 N2 C7 C8 -72.3(19) . . . . ?
C13 C14 C15 C16 169.6(19) . . . . ?
C14 N4 C18 C17 -3(3) . . . . ?
C14 C15 C16 C17 6(3) . . . . ?
C15 C16 C17 C18 -4(3) . . . . ?
C16 C17 C18 N4 3(3) . . . . ?
C18 N4 C14 C13 -171.4(17) . . . . ?
C18 N4 C14 C15 5(3) . . . . ?
Fe2 N7 C26 C25 5(2) . . . . ?
Fe2 N7 C26 C27 175.5(14) . . . . ?
Fe2 N7 C30 C29 -177.5(13) . . . . ?
Fe2 N8 C24 C23 -40.1(17) . . . . ?
Fe2 N8 C25 C26 44.1(18) . . . . ?
Fe2 N8 C31 C32 -13(2) . . . . ?
Fe2 N9 C19 C20 173.8(12) . . . . ?
Fe2 N9 C23 C22 -180.0(14) . . . . ?
Fe2 N9 C23 C24 4(2) . . . . ?
Fe2 N10 C32 C31 -9(3) . . . . ?
Fe2 N10 C32 C33 176.0(15) . . . . ?
Fe2 N10 C36 C35 -175.1(15) . . . . ?
N7 C26 C27 C28 -1(3) . . . . ?
N8 C25 C26 N7 -36(3) . . . . ?
N8 C25 C26 C27 155.7(19) . . . . ?
N8 C31 C32 N10 15(3) . . . . ?
N8 C31 C32 C33 -169.8(17) . . . . ?
N9 C19 C20 C21 1(3) . . . . ?
N9 C23 C24 N8 26(2) . . . . ?
N10 C32 C33 C34 0(3) . . . . ?
C19 N9 C23 C22 -8(3) . . . . ?
C19 N9 C23 C24 175.6(14) . . . . ?
C19 C20 C21 C22 0(3) . . . . ?
C20 C21 C22 C23 -6(3) . . . . ?
C21 C22 C23 N9 10(3) . . . . ?
C21 C22 C23 C24 -174.4(16) . . . . ?
C22 C23 C24 N8 -149.4(18) . . . . ?
C23 N9 C19 C20 3(2) . . . . ?
C24 N8 C25 C26 156.1(17) . . . . ?
C24 N8 C31 C32 -126(2) . . . . ?
C25 N8 C24 C23 -152.0(16) . . . . ?
C25 N8 C31 C32 104(2) . . . . ?
C25 C26 C27 C28 168(2) . . . . ?
C26 N7 C30 C29 0(3) . . . . ?
C26 C27 C28 C29 6(3) . . . . ?
C27 C28 C29 C30 -8(3) . . . . ?
C28 C29 C30 N7 5(3) . . . . ?
C30 N7 C26 C25 -172.9(18) . . . . ?
C30 N7 C26 C27 -3(3) . . . . ?
C31 N8 C24 C23 77.6(19) . . . . ?
C31 N8 C25 C26 -77(2) . . . . ?
C31 C32 C33 C34 -175(2) . . . . ?
C32 N10 C36 C35 -2(3) . . . . ?
C32 C33 C34 C35 -2(3) . . . . ?
C33 C34 C35 C36 2(3) . . . . ?
C34 C35 C36 N10 0(3) . . . . ?
C36 N10 C32 C31 177.1(18) . . . . ?
C36 N10 C32 C33 2(3) . . . . ?
Fe3 N13 C37 C38 175.6(13) . . . . ?
Fe3 N13 C41 C40 -174.2(15) . . . . ?
Fe3 N13 C41 C42 8(2) . . . . ?
Fe3 N14 C42 C41 43.8(19) . . . . ?
Fe3 N14 C43 C44 -44.1(16) . . . . ?
Fe3 N14 C49 C50 -28(2) . . . . ?
Fe3 N11 C44 C43 1(2) . . . . ?
Fe3 N11 C44 C45 -174.0(16) . . . . ?
Fe3 N11 C48 C47 170.1(13) . . . . ?
Fe3 N12 C50 C49 -20(2) . . . . ?
Fe3 N12 C50 C51 170.5(16) . . . . ?
Fe3 N12 C54 C53 -170.6(15) . . . . ?
N13 C37 C38 C39 1(3) . . . . ?
N13 C41 C42 N14 -37(3) . . . . ?
N14 C43 C44 N11 32(2) . . . . ?
N14 C43 C44 C45 -153.4(18) . . . . ?
N14 C49 C50 N12 31(2) . . . . ?
N14 C49 C50 C51 -158.5(18) . . . . ?
N11 C44 C45 C46 4(3) . . . . ?
N12 C50 C51 C52 -2(3) . . . . ?
C37 N13 C41 C40 -1(3) . . . . ?
C37 N13 C41 C42 -178.2(19) . . . . ?
C37 C38 C39 C40 -6(3) . . . . ?
C38 C39 C40 C41 8(3) . . . . ?
C39 C40 C41 N13 -5(3) . . . . ?
C39 C40 C41 C42 172(2) . . . . ?
C40 C41 C42 N14 145.4(19) . . . . ?
C41 N13 C37 C38 3(3) . . . . ?
C42 N14 C43 C44 -154.0(15) . . . . ?
C42 N14 C49 C50 92.0(19) . . . . ?
C43 N14 C42 C41 153.2(17) . . . . ?
C43 N14 C49 C50 -140.7(17) . . . . ?
C43 C44 C45 C46 -170.7(16) . . . . ?
C44 N11 C48 C47 0(3) . . . . ?
C44 C45 C46 C47 -2(3) . . . . ?
C45 C46 C47 C48 0(3) . . . . ?
C46 C47 C48 N11 1(3) . . . . ?
C48 N11 C44 C43 171.6(16) . . . . ?
C48 N11 C44 C45 -3(3) . . . . ?
C49 N14 C42 C41 -82(2) . . . . ?
C49 N14 C43 C44 76.3(18) . . . . ?
C49 C50 C51 C52 -171.3(19) . . . . ?
C50 N12 C54 C53 -5(3) . . . . ?
C50 C51 C52 C53 3(3) . . . . ?
C51 C52 C53 C54 -5(3) . . . . ?
C52 C53 C54 N12 6(3) . . . . ?
C54 N12 C50 C49 172.4(17) . . . . ?
C54 N12 C50 C51 3(3) . . . . ?
Fe4 N17 C55 C56 -171.6(15) . . . . ?
Fe4 N17 C59 C58 177.0(16) . . . . ?
Fe4 N17 C59 C60 -4(3) . . . . ?
Fe4 N20 C68 C67 -4(2) . . . . ?
Fe4 N20 C68 C69 174.0(15) . . . . ?
Fe4 N20 C72 C71 -173.9(14) . . . . ?
Fe4 N19 C62 C61 4(2) . . . . ?
Fe4 N19 C62 C63 -175.3(15) . . . . ?
Fe4 N19 C66 C65 173.1(16) . . . . ?
Fe4 N18 C60 C59 36(2) . . . . ?
Fe4 N18 C61 C62 -43.6(17) . . . . ?
Fe4 N18 C67 C68 -11(2) . . . . ?
N17 C55 C56 C57 -4(3) . . . . ?
N17 C59 C60 N18 -23(3) . . . . ?
N20 C68 C69 C70 4(3) . . . . ?
N19 C62 C63 C64 2(3) . . . . ?
N18 C61 C62 N19 29(2) . . . . ?
N18 C61 C62 C63 -152.0(19) . . . . ?
N18 C67 C68 N20 10(3) . . . . ?
N18 C67 C68 C69 -168(2) . . . . ?
C55 N17 C59 C58 3(3) . . . . ?
C55 N17 C59 C60 -178(2) . . . . ?
C55 C56 C57 C58 1(3) . . . . ?
C56 C57 C58 C59 3(4) . . . . ?
C57 C58 C59 N17 -5(3) . . . . ?
C57 C58 C59 C60 176(2) . . . . ?
C58 C59 C60 N18 156.4(19) . . . . ?
C59 N17 C55 C56 2(4) . . . . ?
C60 N18 C61 C62 -159.8(16) . . . . ?
C60 N18 C67 C68 112(2) . . . . ?
C61 N18 C60 C59 148.4(18) . . . . ?
C61 N18 C67 C68 -126(2) . . . . ?
C61 C62 C63 C64 -176.9(18) . . . . ?
C62 N19 C66 C65 2(3) . . . . ?
C62 C63 C64 C65 -1(3) . . . . ?
C63 C64 C65 C66 0(3) . . . . ?
C64 C65 C66 N19 0(3) . . . . ?
C66 N19 C62 C61 176.2(16) . . . . ?
C66 N19 C62 C63 -3(3) . . . . ?
C67 N18 C60 C59 -89(2) . . . . ?
C67 N18 C61 C62 78(2) . . . . ?
C67 C68 C69 C70 -178(2) . . . . ?
C68 N20 C72 C71 4(3) . . . . ?
C68 C69 C70 C71 -2(3) . . . . ?
C69 C70 C71 C72 2(3) . . . . ?
C70 C71 C72 N20 -3(3) . . . . ?
C72 N20 C68 C67 177.1(17) . . . . ?
C72 N20 C68 C69 -4(3) . . . . ?
S1 N5 C94 O2 -177(2) . . . . ?
S1 N5 C94 C95 -2(3) . . . . ?
O2 C94 C95 C96 -8(4) . . . . ?
O2 C94 C95 C100 -180(2) . . . . ?
O3 S1 N5 C94 114.5(18) . . . . ?
O3 S1 C100 C95 -112.5(15) . . . . ?
O3 S1 C100 C99 68(2) . . . . ?
O4 S1 N5 C94 -116.8(18) . . . . ?
O4 S1 C100 C95 119.5(15) . . . . ?
O4 S1 C100 C99 -60(2) . . . . ?
N5 S1 C100 C95 3.0(16) . . . . ?
N5 S1 C100 C99 -177(2) . . . . ?
N5 C94 C95 C96 177(2) . . . . ?
N5 C94 C95 C100 5(3) . . . . ?
C94 C95 C96 C97 -175(2) . . . . ?
C94 C95 C100 S1 -5(2) . . . . ?
C94 C95 C100 C99 175(2) . . . . ?
C95 C96 C97 C98 -1(3) . . . . ?
C96 C95 C100 S1 -178.1(14) . . . . ?
C96 C95 C100 C99 2(3) . . . . ?
C96 C97 C98 C99 5(3) . . . . ?
C97 C98 C99 C100 -6(3) . . . . ?
C98 C99 C100 S1 -177.7(17) . . . . ?
C98 C99 C100 C95 2(3) . . . . ?
C100 S1 N5 C94 0(2) . . . . ?
C100 C95 C96 C97 -3(3) . . . . ?
S2 N6 C73 O5 -176.6(19) . . . . ?
S2 N6 C73 C74 0(2) . . . . ?
O5 C73 C74 C75 -2(4) . . . . ?
O5 C73 C74 C79 177(2) . . . . ?
O6 S2 N6 C73 112.4(17) . . . . ?
O6 S2 C79 C74 -113.9(17) . . . . ?
O6 S2 C79 C78 68(2) . . . . ?
O7 S2 N6 C73 -116.4(16) . . . . ?
O7 S2 C79 C74 117.8(16) . . . . ?
O7 S2 C79 C78 -60(2) . . . . ?
N6 S2 C79 C74 0.6(17) . . . . ?
N6 S2 C79 C78 -177(2) . . . . ?
N6 C73 C74 C75 -179(2) . . . . ?
N6 C73 C74 C79 0(3) . . . . ?
C73 C74 C75 C76 178(2) . . . . ?
C73 C74 C79 S2 0(2) . . . . ?
C73 C74 C79 C78 177.6(18) . . . . ?
C74 C75 C76 C77 5(3) . . . . ?
C75 C74 C79 S2 178.5(16) . . . . ?
C75 C74 C79 C78 -3(3) . . . . ?
C75 C76 C77 C78 -5(3) . . . . ?
C76 C77 C78 C79 1(3) . . . . ?
C77 C78 C79 S2 -179.1(17) . . . . ?
C77 C78 C79 C74 3(3) . . . . ?
C79 S2 N6 C73 -0.6(18) . . . . ?
C79 C74 C75 C76 -1(3) . . . . ?
S3 N16 C87 O8 178(2) . . . . ?
S3 N16 C87 C88 0(3) . . . . ?
O8 C87 C88 C89 0(4) . . . . ?
O8 C87 C88 C93 176(3) . . . . ?
O9 S3 N16 C87 -111(2) . . . . ?
O9 S3 C93 C88 110.3(17) . . . . ?
O9 S3 C93 C92 -60(3) . . . . ?
O10 S3 N16 C87 121.4(19) . . . . ?
O10 S3 C93 C88 -124.4(17) . . . . ?
O10 S3 C93 C92 66(3) . . . . ?
N16 S3 C93 C88 -7.7(19) . . . . ?
N16 S3 C93 C92 -178(3) . . . . ?
N16 C87 C88 C89 178(2) . . . . ?
N16 C87 C88 C93 -5(3) . . . . ?
C87 C88 C89 C90 176(2) . . . . ?
C87 C88 C93 S3 8(2) . . . . ?
C87 C88 C93 C92 180(2) . . . . ?
C88 C89 C90 C91 3(4) . . . . ?
C89 C88 C93 S3 -175.7(19) . . . . ?
C89 C88 C93 C92 -4(4) . . . . ?
C89 C90 C91 C92 -4(5) . . . . ?
C90 C91 C92 C93 1(5) . . . . ?
C91 C92 C93 S3 172(2) . . . . ?
C91 C92 C93 C88 3(4) . . . . ?
C93 S3 N16 C87 4(2) . . . . ?
C93 C88 C89 C90 1(4) . . . . ?
S4 N15 C80 O11 169(3) . . . . ?
S4 N15 C80 C81 7(3) . . . . ?
O11 C80 C81 C82 13(4) . . . . ?
O11 C80 C81 C86 -170(3) . . . . ?
O12 S4 N15 C80 111(2) . . . . ?
O12 S4 C86 C81 -115.4(16) . . . . ?
O12 S4 C86 C85 66(3) . . . . ?
O13 S4 N15 C80 -124(2) . . . . ?
O13 S4 C86 C81 119.2(16) . . . . ?
O13 S4 C86 C85 -59(3) . . . . ?
N15 S4 C86 C81 0.8(18) . . . . ?
N15 S4 C86 C85 -177(2) . . . . ?
N15 C80 C81 C82 177(2) . . . . ?
N15 C80 C81 C86 -7(3) . . . . ?
C80 C81 C82 C83 -179(2) . . . . ?
C80 C81 C86 S4 3(2) . . . . ?
C80 C81 C86 C85 -178(2) . . . . ?
C81 C82 C83 C84 -4(4) . . . . ?
C82 C81 C86 S4 180.0(18) . . . . ?
C82 C81 C86 C85 -2(4) . . . . ?
C82 C83 C84 C85 1(4) . . . . ?
C83 C84 C85 C86 1(3) . . . . ?
C84 C85 C86 S4 176.7(18) . . . . ?
C84 C85 C86 C81 -1(3) . . . . ?
C86 S4 N15 C80 -5(2) . . . . ?
C86 C81 C82 C83 4(4) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.471(2)
2 0.3053(19)
3 0.2234(15)
