# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_np167-b-150k
_database_code_depnum_ccdc_archive 'CCDC 2078819'
loop_
_audit_author_name
_audit_author_address
'Mathieu Marchivie'
;University of Bordeaux
France
;
_audit_update_record             
;
2021-04-20 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;
_audit_creation_date             2021-04-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
mathieu.marchivie@u-bordeaux.fr
Smail.Triki@univ-brest.fr
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C88 H78 Fe3 N32 S2, 4(C8 H3 N4 S), 4(O)'
_chemical_formula_sum            'C120 H98 Fe3 N48 O4 S6'
_chemical_formula_weight         2636.37
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
_cell_length_a                   13.7591(12)
_cell_length_b                   21.9554(16)
_cell_length_c                   20.775(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.056(10)
_cell_angle_gamma                90
_cell_volume                     6031.0(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1482
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.3060
_cell_measurement_theta_min      3.8440
_cell_oxdiff_angle_alpha         89.993(5)
_cell_oxdiff_angle_beta          106.034(6)
_cell_oxdiff_angle_gamma         90.012(6)
_cell_oxdiff_length_a            13.7556(10)
_cell_oxdiff_length_b            21.9593(14)
_cell_oxdiff_length_c            20.7744(15)
_cell_oxdiff_measurement_reflns_used 1482
_cell_oxdiff_volume              6031.0(7)
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.895
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.12553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug 4 2014,14:34:23)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light pink'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.2125
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1792
_diffrn_reflns_av_unetI/netI     0.3458
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24517
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.323
_diffrn_ambient_temperature      298.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.3622
_diffrn_detector_type            'Sapphire2, large Be window'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -25.00   21.00   1.0000  650.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.3277  -99.0000 -150.0000 46

#__ type_ start__ end____ width___ exp.time_
  2 omega   43.00  102.00   1.0000  650.0000
omega____ theta____ kappa____ phi______ frames
    -       15.1090   38.0000 -180.0000 59

#__ type_ start__ end____ width___ exp.time_
  3 omega  -73.00   35.00   1.0000  650.0000
omega____ theta____ kappa____ phi______ frames
    -       15.1090  -57.0000   90.0000 108

#__ type_ start__ end____ width___ exp.time_
  4 omega  -99.00  -84.00   1.0000  650.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0110  -38.0000   60.0000 15
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0030460000
_diffrn_orient_matrix_UB_12      0.0284055000
_diffrn_orient_matrix_UB_13      -0.0166986000
_diffrn_orient_matrix_UB_21      -0.0215203000
_diffrn_orient_matrix_UB_22      -0.0146547000
_diffrn_orient_matrix_UB_23      -0.0311058000
_diffrn_orient_matrix_UB_31      -0.0490521000
_diffrn_orient_matrix_UB_32      0.0046588000
_diffrn_orient_matrix_UB_33      0.0039514000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3664
_reflns_number_total             10610
_reflns_odcompleteness_completeness 75.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.09
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug 4 2014,14:34:23)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug 4 2014,14:34:23)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug 4 2014,14:34:23)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         10610
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2617
_refine_ls_R_factor_gt           0.0892
_refine_ls_restrained_S_all      0.908
_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)+(0.0100P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1705
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C12(H12A,H12B), C21(H21A,H21B), C30(H30A,H30B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23),
  C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C32(H32),
 C33(H33), C34(H34), C35(H35), C36(H36)
2.c Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C52(H52A,H52B,H52C), C60(H60A,H60B,H60C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.000000 0.500000 0.000000 0.0257(5) Uani 1 2 d S . P . .
Fe2 Fe 0.23595(9) 0.47074(5) -0.04134(7) 0.0249(3) Uani 1 1 d . . . . .
S1 S 0.54519(18) 0.71975(10) -0.07555(13) 0.0356(7) Uani 1 1 d . . . . .
S2 S 0.54750(18) 0.78881(11) 0.12254(14) 0.0427(7) Uani 1 1 d . . . . .
S3 S -0.41873(18) 0.71375(11) -0.28752(13) 0.0388(7) Uani 1 1 d . . . . .
O1 O -0.0382(4) 0.4415(3) -0.2257(3) 0.0482(19) Uani 1 1 d . . . . .
O2 O 0.5101(5) 1.0537(3) 0.1467(4) 0.070(2) Uani 1 1 d . . . . .
N1 N 0.0342(5) 0.5325(3) -0.0778(3) 0.0198(17) Uani 1 1 d . . . . .
N2 N 0.0501(5) 0.4180(3) -0.0159(3) 0.0248(18) Uani 1 1 d . . . . .
N3 N 0.1352(5) 0.5204(3) 0.0580(3) 0.0230(18) Uani 1 1 d . . . . .
N4 N 0.1258(5) 0.5209(3) -0.0936(3) 0.0204(17) Uani 1 1 d . . . . .
N5 N 0.2269(5) 0.5076(3) 0.0427(3) 0.0196(17) Uani 1 1 d . . . . .
N6 N 0.1423(5) 0.4073(3) -0.0298(3) 0.0254(19) Uani 1 1 d . . . . .
N7 N 0.2418(5) 0.4334(3) -0.1263(3) 0.0199(17) Uani 1 1 d . . . . .
N8 N 0.3313(5) 0.5343(3) -0.0500(3) 0.0267(19) Uani 1 1 d . . . . .
N9 N 0.6462(5) 0.5748(3) -0.0044(4) 0.028(2) Uani 1 1 d . . . . .
N10 N 0.0329(5) 0.5813(3) -0.1713(4) 0.0284(19) Uani 1 1 d . . . . .
N11 N 0.0666(5) 0.3196(3) -0.0226(3) 0.0217(18) Uani 1 1 d . . . . .
N12 N 0.2590(5) 0.5466(3) 0.1439(4) 0.0276(19) Uani 1 1 d . . . . .
N13 N 0.1639(5) 0.4005(3) -0.1693(4) 0.032(2) Uani 1 1 d . . . . .
N14 N 0.2873(5) 0.4092(3) -0.2171(4) 0.030(2) Uani 1 1 d . . . . .
N15 N 0.2082(5) 0.6550(3) -0.0290(4) 0.037(2) Uani 1 1 d . . . . .
N16 N 0.2982(6) 0.7987(4) -0.1493(4) 0.054(3) Uani 1 1 d . . . . .
N17 N 0.4712(5) 0.6187(4) 0.1137(4) 0.041(2) Uani 1 1 d . . . . .
N18 N 0.1937(6) 0.7030(4) 0.1208(4) 0.041(2) Uani 1 1 d . . . . .
N19 N 0.1728(6) 0.8251(4) 0.0110(4) 0.050(3) Uani 1 1 d . . . . .
N20 N 0.4342(6) 0.9374(4) 0.0946(5) 0.056(3) Uani 1 1 d . . . . .
N21 N -0.5253(5) 0.5257(3) -0.1797(4) 0.036(2) Uani 1 1 d . . . . .
N22 N -0.2518(6) 0.6205(4) -0.1505(4) 0.042(2) Uani 1 1 d . . . . .
N23 N -0.7225(5) 0.6287(3) -0.2101(4) 0.038(2) Uani 1 1 d . . . . .
N24 N -0.6974(6) 0.7343(4) -0.3774(4) 0.051(3) Uani 1 1 d . . . . .
C1 C -0.0195(6) 0.5680(4) -0.1256(4) 0.025(2) Uani 1 1 d . . . . .
H1 H -0.084140 0.582076 -0.128169 0.030 Uiso 1 1 calc R U . . .
C2 C 0.1209(7) 0.5514(3) -0.1482(5) 0.029(2) Uani 1 1 d . . . . .
H2 H 0.172691 0.552371 -0.168952 0.035 Uiso 1 1 calc R U . . .
C3 C -0.0001(6) 0.6193(4) -0.2308(4) 0.033(2) Uani 1 1 d . . . . .
H3A H -0.059655 0.601369 -0.261322 0.039 Uiso 1 1 calc R U . . .
H3B H 0.052768 0.620904 -0.253406 0.039 Uiso 1 1 calc R U . . .
C4 C -0.0244(7) 0.6829(4) -0.2132(5) 0.031(2) Uani 1 1 d . . . . .
C5 C 0.0500(6) 0.7172(4) -0.1694(5) 0.035(3) Uani 1 1 d . . . . .
H5 H 0.114017 0.700502 -0.151901 0.042 Uiso 1 1 calc R U . . .
C6 C 0.0313(7) 0.7752(4) -0.1514(5) 0.040(3) Uani 1 1 d . . . . .
H6 H 0.081904 0.797268 -0.121540 0.048 Uiso 1 1 calc R U . . .
C7 C -0.0626(8) 0.8005(4) -0.1778(5) 0.044(3) Uani 1 1 d . . . . .
H7 H -0.075763 0.839805 -0.165666 0.053 Uiso 1 1 calc R U . . .
C8 C -0.1373(7) 0.7678(4) -0.2223(4) 0.032(2) Uani 1 1 d . . . . .
H8 H -0.200554 0.785076 -0.240842 0.038 Uiso 1 1 calc R U . . .
C9 C -0.1176(7) 0.7093(4) -0.2392(5) 0.035(3) Uani 1 1 d . . . . .
H9 H -0.168511 0.687279 -0.268783 0.042 Uiso 1 1 calc R U . . .
C10 C 0.0076(6) 0.3648(4) -0.0119(4) 0.026(2) Uani 1 1 d . . . . .
H10 H -0.054421 0.359484 -0.002862 0.031 Uiso 1 1 calc R U . . .
C11 C 0.1486(6) 0.3474(4) -0.0337(4) 0.027(2) Uani 1 1 d . . . . .
H11 H 0.202468 0.326987 -0.042869 0.033 Uiso 1 1 calc R U . . .
C12 C 0.0412(6) 0.2544(4) -0.0240(4) 0.031(2) Uani 1 1 d . . . . .
H12A H 0.030267 0.239444 -0.069398 0.037 Uiso 1 1 calc R U . . .
H12B H -0.021749 0.249744 -0.012109 0.037 Uiso 1 1 calc R U . . .
C13 C 0.1210(7) 0.2154(4) 0.0225(5) 0.032(2) Uani 1 1 d . . . . .
C14 C 0.1095(7) 0.1528(4) 0.0134(5) 0.044(3) Uani 1 1 d . . . . .
H14 H 0.056956 0.137380 -0.021025 0.053 Uiso 1 1 calc R U . . .
C15 C 0.1756(9) 0.1140(5) 0.0552(6) 0.059(3) Uani 1 1 d . . . . .
H15 H 0.167779 0.072213 0.048708 0.071 Uiso 1 1 calc R U . . .
C16 C 0.2529(8) 0.1359(5) 0.1064(6) 0.059(4) Uani 1 1 d . . . . .
H16 H 0.296285 0.109000 0.135188 0.071 Uiso 1 1 calc R U . . .
C17 C 0.2668(8) 0.1989(5) 0.1156(6) 0.058(3) Uani 1 1 d . . . . .
H17 H 0.320267 0.214395 0.149476 0.069 Uiso 1 1 calc R U . . .
C18 C 0.1995(7) 0.2370(4) 0.0735(5) 0.037(3) Uani 1 1 d . . . . .
H18 H 0.207323 0.278821 0.079587 0.044 Uiso 1 1 calc R U . . .
C19 C 0.1588(7) 0.5432(4) 0.1177(5) 0.031(2) Uani 1 1 d . . . . .
H19 H 0.111853 0.555658 0.139710 0.037 Uiso 1 1 calc R U . . .
C20 C 0.2990(6) 0.5239(3) 0.0963(4) 0.020(2) Uani 1 1 d . . . . .
H20 H 0.367876 0.520260 0.100802 0.024 Uiso 1 1 calc R U . . .
C21 C 0.3131(6) 0.5692(4) 0.2108(4) 0.033(2) Uani 1 1 d . . . . .
H21A H 0.272938 0.601244 0.222989 0.039 Uiso 1 1 calc R U . . .
H21B H 0.376241 0.587401 0.208316 0.039 Uiso 1 1 calc R U . . .
C22 C 0.3368(7) 0.5222(4) 0.2663(4) 0.027(2) Uani 1 1 d . . . . .
C23 C 0.2614(6) 0.4856(4) 0.2780(5) 0.036(3) Uani 1 1 d . . . . .
H23 H 0.195483 0.488933 0.250656 0.043 Uiso 1 1 calc R U . . .
C24 C 0.2838(8) 0.4442(4) 0.3300(5) 0.047(3) Uani 1 1 d . . . . .
H24 H 0.233492 0.418702 0.336714 0.057 Uiso 1 1 calc R U . . .
C25 C 0.3806(8) 0.4406(4) 0.3722(5) 0.049(3) Uani 1 1 d . . . . .
H25 H 0.394574 0.414218 0.408654 0.059 Uiso 1 1 calc R U . . .
C26 C 0.4559(8) 0.4756(5) 0.3606(5) 0.049(3) Uani 1 1 d . . . . .
H26 H 0.522224 0.470861 0.386788 0.058 Uiso 1 1 calc R U . . .
C27 C 0.4330(7) 0.5183(4) 0.3093(5) 0.040(3) Uani 1 1 d . . . . .
H27 H 0.483052 0.544598 0.303914 0.048 Uiso 1 1 calc R U . . .
C28 C 0.3145(7) 0.4367(4) -0.1569(5) 0.030(2) Uani 1 1 d . . . . .
H28 H 0.376554 0.455730 -0.138941 0.036 Uiso 1 1 calc R U . . .
C29 C 0.1942(7) 0.3869(4) -0.2227(5) 0.039(3) Uani 1 1 d . . . . .
H29 H 0.156247 0.364826 -0.259262 0.046 Uiso 1 1 calc R U . . .
C30 C 0.3414(7) 0.4097(4) -0.2687(5) 0.037(3) Uani 1 1 d . . . . .
H30A H 0.342066 0.368794 -0.286224 0.045 Uiso 1 1 calc R U . . .
H30B H 0.410989 0.421825 -0.248537 0.045 Uiso 1 1 calc R U . . .
C31 C 0.2949(7) 0.4520(4) -0.3253(5) 0.030(2) Uani 1 1 d . . . . .
C32 C 0.2564(7) 0.5078(4) -0.3145(5) 0.045(3) Uani 1 1 d . . . . .
H32 H 0.255970 0.519477 -0.271601 0.054 Uiso 1 1 calc R U . . .
C33 C 0.2179(8) 0.5464(4) -0.3688(5) 0.051(3) Uani 1 1 d . . . . .
H33 H 0.191962 0.584231 -0.362115 0.062 Uiso 1 1 calc R U . . .
C34 C 0.2182(7) 0.5289(5) -0.4320(5) 0.052(3) Uani 1 1 d . . . . .
H34 H 0.191726 0.554748 -0.468123 0.062 Uiso 1 1 calc R U . . .
C35 C 0.2578(8) 0.4729(4) -0.4424(5) 0.055(3) Uani 1 1 d . . . . .
H35 H 0.258066 0.461092 -0.485358 0.065 Uiso 1 1 calc R U . . .
C36 C 0.2963(7) 0.4352(4) -0.3896(5) 0.039(3) Uani 1 1 d . . . . .
H36 H 0.323816 0.397864 -0.396482 0.047 Uiso 1 1 calc R U . . .
C37 C 0.3888(7) 0.5722(4) -0.0494(4) 0.024(2) Uani 1 1 d . . . . .
C38 C 0.5655(7) 0.5963(4) -0.0230(4) 0.028(2) Uani 1 1 d . . . . .
C39 C 0.4632(6) 0.6175(4) -0.0459(4) 0.023(2) Uani 1 1 d . . . . .
C40 C 0.4430(6) 0.6799(4) -0.0625(4) 0.023(2) Uani 1 1 d . . . . .
C41 C 0.3473(7) 0.7069(4) -0.0722(4) 0.024(2) Uani 1 1 d . . . . .
C42 C 0.2699(7) 0.6776(4) -0.0481(4) 0.029(2) Uani 1 1 d . . . . .
C43 C 0.3199(7) 0.7583(4) -0.1126(5) 0.039(3) Uani 1 1 d . . . . .
C44 C 0.5316(7) 0.7973(3) -0.0500(5) 0.046(3) Uani 1 1 d . . . . .
H44A H 0.504645 0.822052 -0.088954 0.069 Uiso 1 1 calc R U . . .
H44B H 0.596538 0.812785 -0.025457 0.069 Uiso 1 1 calc R U . . .
H44C H 0.486514 0.798200 -0.022093 0.069 Uiso 1 1 calc R U . . .
C45 C 0.2726(8) 0.7111(4) 0.1138(5) 0.039(3) Uani 1 1 d . . . . .
C46 C 0.4302(7) 0.6648(5) 0.1114(5) 0.036(3) Uani 1 1 d . . . . .
C47 C 0.3738(7) 0.7201(4) 0.1097(4) 0.029(2) Uani 1 1 d . . . . .
C48 C 0.4178(6) 0.7778(4) 0.1033(4) 0.029(2) Uani 1 1 d . . . . .
C49 C 0.3597(7) 0.8290(4) 0.0805(5) 0.035(3) Uani 1 1 d . . . . .
C50 C 0.4023(7) 0.8890(4) 0.0879(5) 0.032(3) Uani 1 1 d . . . . .
C51 C 0.2549(8) 0.8267(4) 0.0415(5) 0.041(3) Uani 1 1 d . . . . .
C52 C 0.6049(6) 0.7360(4) 0.1881(4) 0.045(3) Uani 1 1 d . . . . .
H52A H 0.556974 0.725105 0.212119 0.068 Uiso 1 1 calc R U . . .
H52B H 0.662982 0.754544 0.218341 0.068 Uiso 1 1 calc R U . . .
H52C H 0.625341 0.700060 0.168962 0.068 Uiso 1 1 calc R U . . .
C53 C -0.4913(7) 0.5698(4) -0.1931(5) 0.034(3) Uani 1 1 d . . . . .
C54 C -0.3352(8) 0.6240(4) -0.1786(5) 0.036(3) Uani 1 1 d . . . . .
C55 C -0.4426(7) 0.6227(4) -0.2093(5) 0.030(2) Uani 1 1 d . . . . .
C56 C -0.4959(7) 0.6670(4) -0.2546(5) 0.034(3) Uani 1 1 d . . . . .
C57 C -0.6015(7) 0.6742(4) -0.2737(5) 0.030(2) Uani 1 1 d . . . . .
C58 C -0.6668(7) 0.6482(4) -0.2386(5) 0.034(3) Uani 1 1 d . . . . .
C59 C -0.6540(7) 0.7074(4) -0.3324(5) 0.037(3) Uani 1 1 d . . . . .
C60 C -0.4682(6) 0.7894(3) -0.2830(5) 0.037(3) Uani 1 1 d . . . . .
H60A H -0.526189 0.795814 -0.320583 0.056 Uiso 1 1 calc R U . . .
H60B H -0.417156 0.818974 -0.283893 0.056 Uiso 1 1 calc R U . . .
H60C H -0.487394 0.793580 -0.242210 0.056 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N1 1.940(7) 3_565 ?
Fe1 N1 1.940(7) . ?
Fe1 N2 1.989(7) . ?
Fe1 N2 1.989(7) 3_565 ?
Fe1 N3 1.967(7) 3_565 ?
Fe1 N3 1.968(7) . ?
Fe2 N4 1.944(6) . ?
Fe2 N5 1.960(7) . ?
Fe2 N6 1.957(7) . ?
Fe2 N7 1.968(7) . ?
Fe2 N8 1.957(7) . ?
Fe2 N9 1.918(7) 3_665 ?
S1 C40 1.740(8) . ?
S1 C44 1.808(8) . ?
S2 C48 1.734(8) . ?
S2 C52 1.797(8) . ?
S3 C56 1.746(8) . ?
S3 C60 1.807(7) . ?
N1 N4 1.411(8) . ?
N1 C1 1.316(9) . ?
N2 N6 1.396(8) . ?
N2 C10 1.318(9) . ?
N3 N5 1.412(8) . ?
N3 C19 1.293(10) . ?
N4 C2 1.302(9) . ?
N5 C20 1.320(9) . ?
N6 C11 1.321(9) . ?
N7 N13 1.391(8) . ?
N7 C28 1.328(9) . ?
N8 C37 1.146(9) . ?
N9 C38 1.169(10) . ?
N10 C1 1.372(9) . ?
N10 C2 1.343(9) . ?
N10 C3 1.456(9) . ?
N11 C10 1.340(9) . ?
N11 C11 1.359(9) . ?
N11 C12 1.472(9) . ?
N12 C19 1.337(10) . ?
N12 C20 1.352(9) . ?
N12 C21 1.470(9) . ?
N13 C29 1.324(10) . ?
N14 C28 1.347(10) . ?
N14 C29 1.346(10) . ?
N14 C30 1.465(10) . ?
N15 C42 1.145(10) . ?
N16 C43 1.155(10) . ?
N17 C46 1.153(10) . ?
N18 C45 1.148(10) . ?
N19 C51 1.133(11) . ?
N20 C50 1.145(10) . ?
N21 C53 1.142(10) . ?
N22 C54 1.136(10) . ?
N23 C58 1.171(10) . ?
N24 C59 1.128(11) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.503(11) . ?
C4 C5 1.390(11) . ?
C4 C9 1.375(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.371(11) . ?
C6 H6 0.9300 . ?
C6 C7 1.374(11) . ?
C7 H7 0.9300 . ?
C7 C8 1.380(11) . ?
C8 H8 0.9300 . ?
C8 C9 1.376(10) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.511(11) . ?
C13 C14 1.389(10) . ?
C13 C18 1.371(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.367(12) . ?
C15 H15 0.9300 . ?
C15 C16 1.367(13) . ?
C16 H16 0.9300 . ?
C16 C17 1.402(12) . ?
C17 H17 0.9300 . ?
C17 C18 1.369(12) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.514(10) . ?
C22 C23 1.385(10) . ?
C22 C27 1.380(11) . ?
C23 H23 0.9300 . ?
C23 C24 1.381(11) . ?
C24 H24 0.9300 . ?
C24 C25 1.379(11) . ?
C25 H25 0.9300 . ?
C25 C26 1.365(11) . ?
C26 H26 0.9300 . ?
C26 C27 1.387(11) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.496(11) . ?
C31 C32 1.378(10) . ?
C31 C36 1.390(11) . ?
C32 H32 0.9300 . ?
C32 C33 1.393(12) . ?
C33 H33 0.9300 . ?
C33 C34 1.368(12) . ?
C34 H34 0.9300 . ?
C34 C35 1.387(12) . ?
C35 H35 0.9300 . ?
C35 C36 1.359(11) . ?
C36 H36 0.9300 . ?
C37 C39 1.414(11) . ?
C38 C39 1.433(11) . ?
C39 C40 1.423(10) . ?
C40 C41 1.406(10) . ?
C41 C42 1.446(11) . ?
C41 C43 1.395(11) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C47 1.432(12) . ?
C46 C47 1.437(12) . ?
C47 C48 1.426(11) . ?
C48 C49 1.384(11) . ?
C49 C50 1.433(12) . ?
C49 C51 1.447(12) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C55 1.426(11) . ?
C54 C55 1.439(12) . ?
C55 C56 1.410(11) . ?
C56 C57 1.406(11) . ?
C57 C58 1.424(12) . ?
C57 C59 1.432(12) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?

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
N1 Fe1 N1 180.0(3) 3_565 . ?
N1 Fe1 N2 88.8(3) . 3_565 ?
N1 Fe1 N2 91.2(3) 3_565 3_565 ?
N1 Fe1 N2 91.2(3) . . ?
N1 Fe1 N2 88.8(3) 3_565 . ?
N1 Fe1 N3 91.2(3) 3_565 3_565 ?
N1 Fe1 N3 88.8(3) 3_565 . ?
N1 Fe1 N3 91.2(3) . . ?
N1 Fe1 N3 88.8(3) . 3_565 ?
N2 Fe1 N2 180.00(16) 3_565 . ?
N3 Fe1 N2 89.7(3) 3_565 3_565 ?
N3 Fe1 N2 89.7(3) . . ?
N3 Fe1 N2 90.3(3) . 3_565 ?
N3 Fe1 N2 90.3(3) 3_565 . ?
N3 Fe1 N3 180.0 3_565 . ?
N4 Fe2 N5 91.9(3) . . ?
N4 Fe2 N6 91.9(3) . . ?
N4 Fe2 N7 87.3(3) . . ?
N4 Fe2 N8 89.1(3) . . ?
N5 Fe2 N7 178.7(3) . . ?
N6 Fe2 N5 88.7(3) . . ?
N6 Fe2 N7 90.3(3) . . ?
N6 Fe2 N8 178.3(3) . . ?
N8 Fe2 N5 89.8(3) . . ?
N8 Fe2 N7 91.2(3) . . ?
N9 Fe2 N4 173.5(3) 3_665 . ?
N9 Fe2 N5 91.5(3) 3_665 . ?
N9 Fe2 N6 93.6(3) 3_665 . ?
N9 Fe2 N7 89.4(3) 3_665 . ?
N9 Fe2 N8 85.5(3) 3_665 . ?
C40 S1 C44 105.9(4) . . ?
C48 S2 C52 107.0(4) . . ?
C56 S3 C60 104.0(4) . . ?
N4 N1 Fe1 124.4(5) . . ?
C1 N1 Fe1 129.2(6) . . ?
C1 N1 N4 106.4(6) . . ?
N6 N2 Fe1 124.2(5) . . ?
C10 N2 Fe1 127.7(6) . . ?
C10 N2 N6 108.0(7) . . ?
N5 N3 Fe1 124.7(5) . . ?
C19 N3 Fe1 128.3(6) . . ?
C19 N3 N5 106.8(7) . . ?
N1 N4 Fe2 125.5(5) . . ?
C2 N4 Fe2 128.5(6) . . ?
C2 N4 N1 106.0(7) . . ?
N3 N5 Fe2 124.3(5) . . ?
C20 N5 Fe2 130.2(6) . . ?
C20 N5 N3 105.4(6) . . ?
N2 N6 Fe2 125.0(5) . . ?
C11 N6 Fe2 130.0(6) . . ?
C11 N6 N2 105.0(7) . . ?
N13 N7 Fe2 125.2(5) . . ?
C28 N7 Fe2 129.0(6) . . ?
C28 N7 N13 105.7(7) . . ?
C37 N8 Fe2 174.4(7) . . ?
C38 N9 Fe2 165.7(7) . 3_665 ?
C1 N10 C3 127.5(7) . . ?
C2 N10 C1 104.0(7) . . ?
C2 N10 C3 128.5(8) . . ?
C10 N11 C11 105.3(7) . . ?
C10 N11 C12 125.0(7) . . ?
C11 N11 C12 129.7(7) . . ?
C19 N12 C20 105.3(8) . . ?
C19 N12 C21 126.8(8) . . ?
C20 N12 C21 127.8(7) . . ?
C29 N13 N7 106.8(7) . . ?
C28 N14 C30 127.6(8) . . ?
C29 N14 C28 104.9(8) . . ?
C29 N14 C30 127.2(8) . . ?
N1 C1 N10 110.8(7) . . ?
N1 C1 H1 124.6 . . ?
N10 C1 H1 124.6 . . ?
N4 C2 N10 112.8(8) . . ?
N4 C2 H2 123.6 . . ?
N10 C2 H2 123.6 . . ?
N10 C3 H3A 109.4 . . ?
N10 C3 H3B 109.4 . . ?
N10 C3 C4 111.3(7) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C5 C4 C3 119.3(8) . . ?
C9 C4 C3 122.9(8) . . ?
C9 C4 C5 117.8(8) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.5(9) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.6(9) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0(9) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.6(9) . . ?
C9 C8 H8 120.2 . . ?
C4 C9 C8 121.5(9) . . ?
C4 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
N2 C10 N11 110.2(7) . . ?
N2 C10 H10 124.9 . . ?
N11 C10 H10 124.9 . . ?
N6 C11 N11 111.4(7) . . ?
N6 C11 H11 124.3 . . ?
N11 C11 H11 124.3 . . ?
N11 C12 H12A 108.7 . . ?
N11 C12 H12B 108.7 . . ?
N11 C12 C13 114.3(7) . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
C14 C13 C12 116.0(9) . . ?
C18 C13 C12 125.2(8) . . ?
C18 C13 C14 118.8(9) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(10) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(10) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0(11) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.9 . . ?
C18 C17 C16 118.2(11) . . ?
C18 C17 H17 120.9 . . ?
C13 C18 H18 118.9 . . ?
C17 C18 C13 122.2(9) . . ?
C17 C18 H18 118.9 . . ?
N3 C19 N12 111.7(8) . . ?
N3 C19 H19 124.2 . . ?
N12 C19 H19 124.2 . . ?
N5 C20 N12 110.7(7) . . ?
N5 C20 H20 124.6 . . ?
N12 C20 H20 124.6 . . ?
N12 C21 H21A 108.3 . . ?
N12 C21 H21B 108.3 . . ?
N12 C21 C22 115.8(7) . . ?
H21A C21 H21B 107.4 . . ?
C22 C21 H21A 108.3 . . ?
C22 C21 H21B 108.3 . . ?
C23 C22 C21 121.0(8) . . ?
C27 C22 C21 120.1(8) . . ?
C27 C22 C23 118.7(9) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(9) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(9) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.2(10) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.6(9) . . ?
C27 C26 H26 120.2 . . ?
C22 C27 C26 120.9(9) . . ?
C22 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
N7 C28 N14 111.5(8) . . ?
N7 C28 H28 124.2 . . ?
N14 C28 H28 124.2 . . ?
N13 C29 N14 111.0(9) . . ?
N13 C29 H29 124.5 . . ?
N14 C29 H29 124.5 . . ?
N14 C30 H30A 109.0 . . ?
N14 C30 H30B 109.0 . . ?
N14 C30 C31 112.8(7) . . ?
H30A C30 H30B 107.8 . . ?
C31 C30 H30A 109.0 . . ?
C31 C30 H30B 109.0 . . ?
C32 C31 C30 121.6(9) . . ?
C32 C31 C36 120.0(10) . . ?
C36 C31 C30 118.3(8) . . ?
C31 C32 H32 120.4 . . ?
C31 C32 C33 119.1(10) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.3(10) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(10) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.8(10) . . ?
C36 C35 H35 120.1 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.5(9) . . ?
C35 C36 H36 119.7 . . ?
N8 C37 C39 177.0(10) . . ?
N9 C38 C39 175.1(9) . . ?
C37 C39 C38 114.8(7) . . ?
C37 C39 C40 125.0(8) . . ?
C40 C39 C38 120.1(7) . . ?
C39 C40 S1 114.2(6) . . ?
C41 C40 S1 122.1(6) . . ?
C41 C40 C39 123.6(7) . . ?
C40 C41 C42 120.9(8) . . ?
C43 C41 C40 120.9(8) . . ?
C43 C41 C42 117.7(8) . . ?
N15 C42 C41 179.3(9) . . ?
N16 C43 C41 175.7(11) . . ?
S1 C44 H44A 109.5 . . ?
S1 C44 H44B 109.5 . . ?
S1 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N18 C45 C47 176.1(11) . . ?
N17 C46 C47 176.1(10) . . ?
C45 C47 C46 114.1(8) . . ?
C48 C47 C45 125.0(8) . . ?
C48 C47 C46 120.9(8) . . ?
C47 C48 S2 122.6(7) . . ?
C49 C48 S2 115.2(7) . . ?
C49 C48 C47 122.2(8) . . ?
C48 C49 C50 122.0(9) . . ?
C48 C49 C51 123.7(9) . . ?
C50 C49 C51 114.0(9) . . ?
N20 C50 C49 178.0(11) . . ?
N19 C51 C49 179.8(14) . . ?
S2 C52 H52A 109.5 . . ?
S2 C52 H52B 109.5 . . ?
S2 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N21 C53 C55 176.1(10) . . ?
N22 C54 C55 173.4(11) . . ?
C53 C55 C54 113.8(8) . . ?
C56 C55 C53 121.8(8) . . ?
C56 C55 C54 124.3(8) . . ?
C55 C56 S3 114.0(7) . . ?
C57 C56 S3 121.1(8) . . ?
C57 C56 C55 124.9(8) . . ?
C56 C57 C58 124.0(9) . . ?
C56 C57 C59 122.4(9) . . ?
C58 C57 C59 113.6(8) . . ?
N23 C58 C57 177.6(10) . . ?
N24 C59 C57 177.6(11) . . ?
S3 C60 H60A 109.5 . . ?
S3 C60 H60B 109.5 . . ?
S3 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?

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 N4 Fe2 -0.3(8) . . . . ?
Fe1 N1 N4 C2 -178.8(5) . . . . ?
Fe1 N1 C1 N10 179.3(5) . . . . ?
Fe1 N2 N6 Fe2 -3.7(9) . . . . ?
Fe1 N2 N6 C11 177.1(6) . . . . ?
Fe1 N2 C10 N11 -176.7(5) . . . . ?
Fe1 N3 N5 Fe2 3.2(8) . . . . ?
Fe1 N3 N5 C20 -175.1(5) . . . . ?
Fe1 N3 C19 N12 175.2(5) . . . . ?
Fe2 N4 C2 N10 180.0(5) . . . . ?
Fe2 N5 C20 N12 -178.8(5) . . . . ?
Fe2 N6 C11 N11 -179.7(5) . . . . ?
Fe2 N7 N13 C29 175.6(6) . . . . ?
Fe2 N7 C28 N14 -174.8(5) . . . . ?
S1 C40 C41 C42 -167.1(7) . . . . ?
S1 C40 C41 C43 21.3(12) . . . . ?
S2 C48 C49 C50 -14.7(13) . . . . ?
S2 C48 C49 C51 158.5(8) . . . . ?
S3 C56 C57 C58 -164.9(7) . . . . ?
S3 C56 C57 C59 17.0(13) . . . . ?
N1 N4 C2 N10 -1.5(9) . . . . ?
N2 N6 C11 N11 -0.5(10) . . . . ?
N3 N5 C20 N12 -0.7(9) . . . . ?
N4 N1 C1 N10 -1.3(9) . . . . ?
N5 N3 C19 N12 -0.1(9) . . . . ?
N6 N2 C10 N11 -0.3(10) . . . . ?
N7 N13 C29 N14 -0.2(10) . . . . ?
N10 C3 C4 C5 58.5(11) . . . . ?
N10 C3 C4 C9 -122.2(9) . . . . ?
N11 C12 C13 C14 -168.0(8) . . . . ?
N11 C12 C13 C18 14.8(13) . . . . ?
N12 C21 C22 C23 -53.3(11) . . . . ?
N12 C21 C22 C27 131.7(9) . . . . ?
N13 N7 C28 N14 1.3(9) . . . . ?
N14 C30 C31 C32 38.9(12) . . . . ?
N14 C30 C31 C36 -144.6(8) . . . . ?
C1 N1 N4 Fe2 -179.7(5) . . . . ?
C1 N1 N4 C2 1.7(8) . . . . ?
C1 N10 C2 N4 0.7(9) . . . . ?
C1 N10 C3 C4 58.5(11) . . . . ?
C2 N10 C1 N1 0.4(9) . . . . ?
C2 N10 C3 C4 -121.4(9) . . . . ?
C3 N10 C1 N1 -179.5(7) . . . . ?
C3 N10 C2 N4 -179.3(7) . . . . ?
C3 C4 C5 C6 -179.5(8) . . . . ?
C3 C4 C9 C8 -179.6(8) . . . . ?
C4 C5 C6 C7 -0.9(15) . . . . ?
C5 C4 C9 C8 -0.3(14) . . . . ?
C5 C6 C7 C8 -0.2(15) . . . . ?
C6 C7 C8 C9 1.1(14) . . . . ?
C7 C8 C9 C4 -0.8(14) . . . . ?
C9 C4 C5 C6 1.2(14) . . . . ?
C10 N2 N6 Fe2 179.7(6) . . . . ?
C10 N2 N6 C11 0.5(9) . . . . ?
C10 N11 C11 N6 0.4(10) . . . . ?
C10 N11 C12 C13 -126.5(9) . . . . ?
C11 N11 C10 N2 -0.1(10) . . . . ?
C11 N11 C12 C13 56.2(12) . . . . ?
C12 N11 C10 N2 -177.9(7) . . . . ?
C12 N11 C11 N6 178.1(8) . . . . ?
C12 C13 C14 C15 -177.0(9) . . . . ?
C12 C13 C18 C17 177.1(8) . . . . ?
C13 C14 C15 C16 0.5(16) . . . . ?
C14 C13 C18 C17 0.0(14) . . . . ?
C14 C15 C16 C17 -1.6(17) . . . . ?
C15 C16 C17 C18 1.9(16) . . . . ?
C16 C17 C18 C13 -1.1(15) . . . . ?
C18 C13 C14 C15 0.3(15) . . . . ?
C19 N3 N5 Fe2 178.8(5) . . . . ?
C19 N3 N5 C20 0.5(8) . . . . ?
C19 N12 C20 N5 0.6(9) . . . . ?
C19 N12 C21 C22 89.2(10) . . . . ?
C20 N12 C19 N3 -0.2(10) . . . . ?
C20 N12 C21 C22 -89.3(10) . . . . ?
C21 N12 C19 N3 -179.0(7) . . . . ?
C21 N12 C20 N5 179.3(7) . . . . ?
C21 C22 C23 C24 -178.0(8) . . . . ?
C21 C22 C27 C26 179.7(8) . . . . ?
C22 C23 C24 C25 2.4(14) . . . . ?
C23 C22 C27 C26 4.6(14) . . . . ?
C23 C24 C25 C26 -3.5(16) . . . . ?
C24 C25 C26 C27 5.1(15) . . . . ?
C25 C26 C27 C22 -5.7(15) . . . . ?
C27 C22 C23 C24 -2.9(13) . . . . ?
C28 N7 N13 C29 -0.6(9) . . . . ?
C28 N14 C29 N13 0.9(10) . . . . ?
C28 N14 C30 C31 -103.0(10) . . . . ?
C29 N14 C28 N7 -1.4(10) . . . . ?
C29 N14 C30 C31 68.8(11) . . . . ?
C30 N14 C28 N7 171.9(8) . . . . ?
C30 N14 C29 N13 -172.4(8) . . . . ?
C30 C31 C32 C33 177.2(8) . . . . ?
C30 C31 C36 C35 -178.0(8) . . . . ?
C31 C32 C33 C34 0.3(15) . . . . ?
C32 C31 C36 C35 -1.4(14) . . . . ?
C32 C33 C34 C35 -0.7(16) . . . . ?
C33 C34 C35 C36 0.1(16) . . . . ?
C34 C35 C36 C31 1.0(15) . . . . ?
C36 C31 C32 C33 0.8(14) . . . . ?
C37 C39 C40 S1 -163.2(7) . . . . ?
C37 C39 C40 C41 12.7(14) . . . . ?
C38 C39 C40 S1 17.4(11) . . . . ?
C38 C39 C40 C41 -166.6(8) . . . . ?
C39 C40 C41 C42 17.3(13) . . . . ?
C39 C40 C41 C43 -154.3(9) . . . . ?
C44 S1 C40 C39 -149.2(7) . . . . ?
C44 S1 C40 C41 34.8(8) . . . . ?
C45 C47 C48 S2 160.9(7) . . . . ?
C45 C47 C48 C49 -19.8(15) . . . . ?
C46 C47 C48 S2 -20.3(13) . . . . ?
C46 C47 C48 C49 159.0(9) . . . . ?
C47 C48 C49 C50 165.9(9) . . . . ?
C47 C48 C49 C51 -20.8(15) . . . . ?
C52 S2 C48 C47 -30.6(9) . . . . ?
C52 S2 C48 C49 150.0(7) . . . . ?
C53 C55 C56 S3 -160.6(7) . . . . ?
C53 C55 C56 C57 18.5(15) . . . . ?
C54 C55 C56 S3 15.4(12) . . . . ?
C54 C55 C56 C57 -165.5(9) . . . . ?
C55 C56 C57 C58 16.0(15) . . . . ?
C55 C56 C57 C59 -162.1(9) . . . . ?
C60 S3 C56 C55 -135.8(7) . . . . ?
C60 S3 C56 C57 45.0(9) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 -1 -1 0.0100 -0.0018 -0.9965 -0.9921 -0.0117 0.0455 -0.0085
0 1 1 0.0100 0.0018 0.9965 0.9921 0.0117 -0.0455 0.0085
0 1 -1 0.0050 -0.0018 0.9923 -0.9968 0.0448 0.0165 0.0008
0 -1 1 0.0250 0.0018 -0.9923 0.9968 -0.0448 -0.0165 -0.0008
-1 0 0 0.1000 -0.9975 -0.0001 0.0044 0.0030 0.0213 0.0489
1 0 0 0.1000 0.9975 0.0001 -0.0044 -0.0030 -0.0213 -0.0489
-1 0 1 0.1000 -0.9957 0.0020 0.9989 -0.0136 -0.0097 0.0528
-1 1 0 0.0800 -0.9975 0.9943 0.0021 0.0312 0.0068 0.0536

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT026_np167-b-150k        
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        35% Check 
RESPONSE: The crystal is very tiny and diffraction intensities are very low.
Numerous reflections are close to the limit I/sigma ratio. 
;
_vrf_PLAT306_np167-b-150k        
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O1 Check 
RESPONSE: O1 correspond to a water molecule. Unfortunately, H atoms cannot be
found in the Fourrier map. H atoms have not been arbitrary placed to avoid wrong
positions. Same remark for O2.
;
_vrf_PLAT430_np167-b-150k        
;
PROBLEM: Short Inter D...A Contact  O1       ..N13      .       2.85 Ang.  
RESPONSE: There is a missing H atom in between (see previous remark). The H atom of the 
water molecule is very likely to be there, leading to H-bonding.
Same remark for O2 ..N20 contact.
;
_vrf_PLAT910_np167-b-150k        
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         27 Note  
RESPONSE: Some reflections at low theta have been effected by the beam stop.
;
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_np167-c_298k
_database_code_depnum_ccdc_archive 'CCDC 2078820'
loop_
_audit_author_name
_audit_author_address
'Mathieu Marchivie'
;University of Bordeaux
France
;
_audit_update_record             
;
2021-04-20 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;
_audit_creation_date             2021-04-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
mathieu.marchivie@u-bordeaux.fr
Smail.Triki@univ-brest.fr
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C88 H78 Fe3 N32 S2, 4(C8 H3 N4 S), 4(O)'
_chemical_formula_sum            'C120 H98 Fe3 N48 O4 S6'
_chemical_formula_weight         2636.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C240  H196  N96  O8  S12  Fe6  '
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_symmetry_space_group_name_H-M_alt 'P 1 21/c 1'
_cell_length_a                   14.0726(10)
_cell_length_b                   22.4114(16)
_cell_length_c                   21.0277(19)
_cell_angle_alpha                90
_cell_angle_beta                 106.604(9)
_cell_angle_gamma                90
_cell_volume                     6355.3(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2306
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.7830
_cell_measurement_theta_min      3.7310
_cell_oxdiff_angle_alpha         89.989(4)
_cell_oxdiff_angle_beta          106.576(4)
_cell_oxdiff_angle_gamma         90.009(4)
_cell_oxdiff_length_a            14.0702(7)
_cell_oxdiff_length_b            22.4125(11)
_cell_oxdiff_length_c            21.0271(11)
_cell_oxdiff_measurement_reflns_used 2306
_cell_oxdiff_volume              6355.3(5)
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.847
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug 4 2014,14:34:23)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.3375
_exptl_crystal_size_mid          0.0436
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1331
_diffrn_reflns_av_unetI/netI     0.2558
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27491
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.028
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_min         3.380
_diffrn_ambient_temperature      298.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.3622
_diffrn_detector_type            'Sapphire2, large Be window'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -2.00   73.00   1.0000  500.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.3277   57.0000 -120.0000 75

#__ type_ start__ end____ width___ exp.time_
  2 omega  -24.00   15.00   1.0000  500.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.3277  -99.0000   60.0000 39

#__ type_ start__ end____ width___ exp.time_
  3 omega  -11.00   91.00   1.0000  500.0000
omega____ theta____ kappa____ phi______ frames
    -       15.1090   38.0000   30.0000 102

#__ type_ start__ end____ width___ exp.time_
  4 omega   35.00   54.00   1.0000  500.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.3280  178.0000   90.0000 19
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0058984000
_diffrn_orient_matrix_UB_12      -0.0312554000
_diffrn_orient_matrix_UB_13      -0.0025661000
_diffrn_orient_matrix_UB_21      -0.0107187000
_diffrn_orient_matrix_UB_22      0.0026934000
_diffrn_orient_matrix_UB_23      -0.0349464000
_diffrn_orient_matrix_UB_31      0.0511546000
_diffrn_orient_matrix_UB_32      0.0041721000
_diffrn_orient_matrix_UB_33      0.0032972000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3979
_reflns_number_total             11186
_reflns_odcompleteness_completeness 82.38
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.27
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug 4 2014,14:34:23)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug 4 2014,14:34:23)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug 4 2014,14:34:23)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         11186
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2406
_refine_ls_R_factor_gt           0.0806
_refine_ls_restrained_S_all      0.941
_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)+(0.0100P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1342
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C12(H12A,H12B), C21(H21A,H21B), C30(H30A,H30B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23),
  C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C32(H32),
 C33(H33), C34(H34), C35(H35), C36(H36)
2.c Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C52(H52A,H52B,H52C), C60(H60A,H60B,H60C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C1 C -0.0239(5) 0.5714(3) -0.1276(4) 0.048(2) Uani 1 1 d . . . . .
H1 H -0.087360 0.584310 -0.129310 0.057 Uiso 1 1 calc R U . . .
C2 C 0.1118(5) 0.5585(3) -0.1503(4) 0.050(2) Uani 1 1 d . . . . .
H2 H 0.161971 0.561559 -0.170938 0.060 Uiso 1 1 calc R U . . .
C3 C -0.0107(5) 0.6265(3) -0.2285(4) 0.068(2) Uani 1 1 d . . . . .
H3A H -0.071683 0.610291 -0.257458 0.082 Uiso 1 1 calc R U . . .
H3B H 0.037792 0.627823 -0.253195 0.082 Uiso 1 1 calc R U . . .
C4 C -0.0296(6) 0.6883(4) -0.2092(4) 0.057(2) Uani 1 1 d . . . . .
C5 C 0.0453(6) 0.7198(4) -0.1652(4) 0.075(3) Uani 1 1 d . . . . .
H5 H 0.106796 0.701866 -0.147501 0.090 Uiso 1 1 calc R U . . .
C6 C 0.0301(7) 0.7769(5) -0.1472(5) 0.090(3) Uani 1 1 d . . . . .
H6 H 0.080586 0.797175 -0.116494 0.109 Uiso 1 1 calc R U . . .
C7 C -0.0595(8) 0.8044(4) -0.1745(5) 0.084(3) Uani 1 1 d . . . . .
H7 H -0.070127 0.843448 -0.163196 0.101 Uiso 1 1 calc R U . . .
C8 C -0.1332(7) 0.7729(5) -0.2188(4) 0.081(3) Uani 1 1 d . . . . .
H8 H -0.194078 0.791009 -0.237978 0.097 Uiso 1 1 calc R U . . .
C9 C -0.1181(6) 0.7154(4) -0.2350(4) 0.065(2) Uani 1 1 d . . . . .
H9 H -0.169512 0.694528 -0.264120 0.078 Uiso 1 1 calc R U . . .
C10 C 0.0030(5) 0.3653(4) -0.0149(3) 0.046(2) Uani 1 1 d . . . . .
H10 H -0.056126 0.361010 -0.003868 0.055 Uiso 1 1 calc R U . . .
C11 C 0.1354(5) 0.3451(3) -0.0405(3) 0.050(2) Uani 1 1 d . . . . .
H11 H 0.186287 0.324242 -0.050720 0.060 Uiso 1 1 calc R U . . .
C12 C 0.0309(5) 0.2559(3) -0.0287(4) 0.059(2) Uani 1 1 d . . . . .
H12A H 0.017041 0.241156 -0.073793 0.070 Uiso 1 1 calc R U . . .
H12B H -0.029452 0.251794 -0.015476 0.070 Uiso 1 1 calc R U . . .
C13 C 0.1091(6) 0.2174(4) 0.0154(4) 0.057(2) Uani 1 1 d . . . . .
C14 C 0.1020(7) 0.1569(4) 0.0090(5) 0.103(4) Uani 1 1 d . . . . .
H14 H 0.050279 0.140854 -0.024716 0.124 Uiso 1 1 calc R U . . .
C15 C 0.1682(9) 0.1184(5) 0.0503(7) 0.126(5) Uani 1 1 d . . . . .
H15 H 0.160089 0.077262 0.046230 0.152 Uiso 1 1 calc R U . . .
C16 C 0.2461(8) 0.1430(6) 0.0973(7) 0.120(5) Uani 1 1 d . . . . .
H16 H 0.293170 0.117830 0.124359 0.144 Uiso 1 1 calc R U . . .
C17 C 0.2574(7) 0.2022(5) 0.1059(5) 0.099(4) Uani 1 1 d . . . . .
H17 H 0.310624 0.217811 0.138704 0.119 Uiso 1 1 calc R U . . .
C18 C 0.1884(6) 0.2391(4) 0.0652(4) 0.070(3) Uani 1 1 d . . . . .
H18 H 0.195304 0.280154 0.071278 0.084 Uiso 1 1 calc R U . . .
C19 C 0.1618(5) 0.5416(3) 0.1190(4) 0.052(2) Uani 1 1 d . . . . .
H19 H 0.115862 0.555390 0.139755 0.063 Uiso 1 1 calc R U . . .
C20 C 0.2988(5) 0.5212(3) 0.0990(4) 0.048(2) Uani 1 1 d . . . . .
H20 H 0.366073 0.517364 0.103088 0.058 Uiso 1 1 calc R U . . .
C21 C 0.3148(5) 0.5664(3) 0.2125(4) 0.065(2) Uani 1 1 d . . . . .
H21A H 0.276464 0.598742 0.223451 0.078 Uiso 1 1 calc R U . . .
H21B H 0.377474 0.582937 0.210186 0.078 Uiso 1 1 calc R U . . .
C22 C 0.3352(6) 0.5211(3) 0.2673(4) 0.055(2) Uani 1 1 d . . . . .
C23 C 0.2619(6) 0.4894(4) 0.2821(5) 0.106(4) Uani 1 1 d . . . . .
H23 H 0.196536 0.495018 0.256861 0.127 Uiso 1 1 calc R U . . .
C24 C 0.2823(7) 0.4490(5) 0.3339(5) 0.122(4) Uani 1 1 d . . . . .
H24 H 0.231390 0.426759 0.342173 0.146 Uiso 1 1 calc R U . . .
C25 C 0.3758(9) 0.4419(4) 0.3721(5) 0.113(4) Uani 1 1 d . . . . .
H25 H 0.389317 0.415344 0.407494 0.136 Uiso 1 1 calc R U . . .
C26 C 0.4502(7) 0.4731(5) 0.3595(5) 0.117(4) Uani 1 1 d . . . . .
H26 H 0.515174 0.468145 0.385731 0.140 Uiso 1 1 calc R U . . .
C27 C 0.4281(6) 0.5127(4) 0.3069(5) 0.091(3) Uani 1 1 d . . . . .
H27 H 0.479510 0.534486 0.298564 0.110 Uiso 1 1 calc R U . . .
C28 C 0.3077(5) 0.4387(3) -0.1685(4) 0.052(2) Uani 1 1 d . . . . .
H28 H 0.368226 0.457284 -0.149424 0.062 Uiso 1 1 calc R U . . .
C29 C 0.1927(6) 0.3916(3) -0.2351(4) 0.075(3) Uani 1 1 d . . . . .
H29 H 0.156415 0.370455 -0.272067 0.090 Uiso 1 1 calc R U . . .
C30 C 0.3385(5) 0.4144(3) -0.2766(4) 0.064(2) Uani 1 1 d . . . . .
H30A H 0.340443 0.374180 -0.293403 0.077 Uiso 1 1 calc R U . . .
H30B H 0.406163 0.426517 -0.254798 0.077 Uiso 1 1 calc R U . . .
C31 C 0.2947(6) 0.4555(4) -0.3335(5) 0.070(3) Uani 1 1 d . . . . .
C32 C 0.2631(6) 0.5106(5) -0.3234(5) 0.088(3) Uani 1 1 d . . . . .
H32 H 0.267412 0.522679 -0.280327 0.106 Uiso 1 1 calc R U . . .
C33 C 0.2249(8) 0.5494(5) -0.3749(7) 0.114(4) Uani 1 1 d . . . . .
H33 H 0.204486 0.587371 -0.366556 0.137 Uiso 1 1 calc R U . . .
C34 C 0.2169(10) 0.5320(6) -0.4385(7) 0.152(5) Uani 1 1 d . . . . .
H34 H 0.188576 0.557057 -0.474172 0.182 Uiso 1 1 calc R U . . .
C35 C 0.2518(10) 0.4764(6) -0.4484(6) 0.149(5) Uani 1 1 d . . . . .
H35 H 0.249809 0.464619 -0.491153 0.179 Uiso 1 1 calc R U . . .
C36 C 0.2897(8) 0.4381(5) -0.3963(6) 0.116(4) Uani 1 1 d . . . . .
H36 H 0.311840 0.400359 -0.403929 0.139 Uiso 1 1 calc R U . . .
C37 C 0.3920(5) 0.5774(3) -0.0494(3) 0.046(2) Uani 1 1 d . . . . .
C38 C 0.5626(5) 0.6021(3) -0.0213(3) 0.047(2) Uani 1 1 d . . . . .
C39 C 0.4636(5) 0.6228(3) -0.0441(3) 0.0435(19) Uani 1 1 d . . . . .
C40 C 0.4411(5) 0.6826(3) -0.0613(3) 0.0447(19) Uani 1 1 d . . . . .
C41 C 0.3471(5) 0.7074(3) -0.0704(3) 0.049(2) Uani 1 1 d . . . . .
C42 C 0.2720(5) 0.6789(3) -0.0471(4) 0.047(2) Uani 1 1 d . . . . .
C43 C 0.3180(5) 0.7584(4) -0.1100(4) 0.062(2) Uani 1 1 d . . . . .
C44 C 0.5277(5) 0.7977(3) -0.0473(4) 0.091(3) Uani 1 1 d . . . . .
H44A H 0.492507 0.821787 -0.084298 0.136 Uiso 1 1 calc R U . . .
H44B H 0.592514 0.814189 -0.028039 0.136 Uiso 1 1 calc R U . . .
H44C H 0.491910 0.797152 -0.014637 0.136 Uiso 1 1 calc R U . . .
C45 C 0.2778(6) 0.7081(3) 0.1176(4) 0.058(2) Uani 1 1 d . . . . .
C46 C 0.4311(6) 0.6599(4) 0.1150(4) 0.057(2) Uani 1 1 d . . . . .
C47 C 0.3783(5) 0.7145(4) 0.1135(3) 0.053(2) Uani 1 1 d . . . . .
C48 C 0.4193(5) 0.7701(4) 0.1074(4) 0.058(2) Uani 1 1 d . . . . .
C49 C 0.3637(6) 0.8210(4) 0.0846(4) 0.058(2) Uani 1 1 d . . . . .
C50 C 0.4070(7) 0.8777(5) 0.0924(5) 0.078(3) Uani 1 1 d . . . . .
C51 C 0.2611(7) 0.8193(4) 0.0482(5) 0.069(3) Uani 1 1 d . . . . .
C52 C 0.6049(5) 0.7308(3) 0.1914(3) 0.072(2) Uani 1 1 d . . . . .
H52A H 0.557642 0.719335 0.214304 0.108 Uiso 1 1 calc R U . . .
H52B H 0.660115 0.750355 0.221815 0.108 Uiso 1 1 calc R U . . .
H52C H 0.627703 0.695884 0.173717 0.108 Uiso 1 1 calc R U . . .
C53 C -0.4924(5) 0.5722(4) -0.1910(4) 0.053(2) Uani 1 1 d . . . . .
C54 C -0.3388(6) 0.6255(3) -0.1767(4) 0.053(2) Uani 1 1 d . . . . .
C55 C -0.4440(5) 0.6246(3) -0.2067(4) 0.055(2) Uani 1 1 d . . . . .
C56 C -0.4959(5) 0.6682(3) -0.2492(4) 0.052(2) Uani 1 1 d . . . . .
C57 C -0.5983(5) 0.6753(3) -0.2693(4) 0.052(2) Uani 1 1 d . . . . .
C58 C -0.6643(6) 0.6497(3) -0.2361(4) 0.058(2) Uani 1 1 d . . . . .
C59 C -0.6498(6) 0.7085(4) -0.3271(5) 0.067(3) Uani 1 1 d . . . . .
C60 C -0.4668(5) 0.7887(3) -0.2759(4) 0.083(3) Uani 1 1 d . . . . .
H60A H -0.530733 0.793445 -0.307544 0.125 Uiso 1 1 calc R U . . .
H60B H -0.421449 0.817229 -0.284822 0.125 Uiso 1 1 calc R U . . .
H60C H -0.472392 0.794897 -0.231921 0.125 Uiso 1 1 calc R U . . .
N1 N 0.0308(4) 0.5349(2) -0.0817(3) 0.0371(14) Uani 1 1 d . . . . .
N2 N 0.0450(4) 0.4167(2) -0.0192(3) 0.0459(16) Uani 1 1 d . . . . .
N3 N 0.1391(4) 0.5186(2) 0.0602(3) 0.0416(15) Uani 1 1 d . . . . .
N4 N 0.1185(4) 0.5261(2) -0.0980(3) 0.0430(15) Uani 1 1 d . . . . .
N5 N 0.2272(4) 0.5063(2) 0.0465(3) 0.0391(15) Uani 1 1 d . . . . .
N6 N 0.1313(4) 0.4028(3) -0.0359(3) 0.0421(15) Uani 1 1 d . . . . .
N7 N 0.2381(4) 0.4332(2) -0.1395(3) 0.0476(16) Uani 1 1 d . . . . .
N8 N 0.3385(4) 0.5379(2) -0.0534(3) 0.0498(17) Uani 1 1 d . . . . .
N9 N 0.6402(4) 0.5816(2) -0.0034(3) 0.0531(18) Uani 1 1 d . . . . .
N10 N 0.0254(4) 0.5869(3) -0.1712(3) 0.0488(16) Uani 1 1 d . . . . .
N11 N 0.0556(4) 0.3197(3) -0.0284(3) 0.0487(16) Uani 1 1 d . . . . .
N12 N 0.2607(5) 0.5428(2) 0.1462(3) 0.0502(16) Uani 1 1 d . . . . .
N13 N 0.1619(4) 0.4026(3) -0.1829(3) 0.074(2) Uani 1 1 d . . . . .
N14 N 0.2818(4) 0.4144(3) -0.2286(3) 0.0543(17) Uani 1 1 d . . . . .
N15 N 0.2109(4) 0.6561(3) -0.0297(3) 0.066(2) Uani 1 1 d . . . . .
N16 N 0.2924(5) 0.7985(3) -0.1447(4) 0.100(3) Uani 1 1 d . . . . .
N17 N 0.4716(5) 0.6150(3) 0.1182(4) 0.081(2) Uani 1 1 d . . . . .
N18 N 0.2013(5) 0.6985(3) 0.1235(3) 0.078(2) Uani 1 1 d . . . . .
N19 N 0.1806(5) 0.8208(3) 0.0172(4) 0.096(3) Uani 1 1 d . . . . .
N20 N 0.4385(6) 0.9253(3) 0.1000(4) 0.107(3) Uani 1 1 d . . . . .
N21 N -0.5270(4) 0.5295(3) -0.1777(3) 0.073(2) Uani 1 1 d . . . . .
N22 N -0.2556(4) 0.6220(3) -0.1518(3) 0.076(2) Uani 1 1 d . . . . .
N23 N -0.7203(4) 0.6298(3) -0.2109(3) 0.072(2) Uani 1 1 d . . . . .
N24 N -0.6923(5) 0.7357(3) -0.3716(4) 0.090(3) Uani 1 1 d . . . . .
O1 O -0.0402(3) 0.4403(2) -0.2250(3) 0.100(2) Uani 1 1 d . . . . .
O2 O 0.4937(6) 1.0438(3) 0.1426(5) 0.233(4) Uani 1 1 d . . . . .
S1 S 0.53901(14) 0.72297(9) -0.07505(11) 0.0667(7) Uani 1 1 d . . . . .
S2 S 0.54756(15) 0.78042(10) 0.12538(11) 0.0809(8) Uani 1 1 d . . . . .
S3 S -0.42199(14) 0.71508(9) -0.28211(11) 0.0734(7) Uani 1 1 d . . . . .
Fe1 Fe 0.000000 0.500000 0.000000 0.0380(4) Uani 1 2 d S . P . .
Fe2 Fe 0.23525(6) 0.46958(4) -0.04626(5) 0.0417(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C1 H1 0.9300 . ?
C1 N1 1.330(7) . ?
C1 N10 1.345(7) . ?
C2 H2 0.9300 . ?
C2 N4 1.300(7) . ?
C2 N10 1.331(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.488(9) . ?
C3 N10 1.465(7) . ?
C4 C5 1.381(9) . ?
C4 C9 1.351(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.370(10) . ?
C6 H6 0.9300 . ?
C6 C7 1.373(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.374(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.365(9) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C10 N2 1.309(7) . ?
C10 N11 1.339(7) . ?
C11 H11 0.9300 . ?
C11 N6 1.299(7) . ?
C11 N11 1.346(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.495(9) . ?
C12 N11 1.472(7) . ?
C13 C14 1.364(9) . ?
C13 C18 1.382(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.380(12) . ?
C15 H15 0.9300 . ?
C15 C16 1.366(13) . ?
C16 H16 0.9300 . ?
C16 C17 1.341(11) . ?
C17 H17 0.9300 . ?
C17 C18 1.373(10) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 N3 1.292(7) . ?
C19 N12 1.346(7) . ?
C20 H20 0.9300 . ?
C20 N5 1.306(7) . ?
C20 N12 1.345(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.501(9) . ?
C21 N12 1.482(8) . ?
C22 C23 1.360(9) . ?
C22 C27 1.349(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.381(10) . ?
C24 H24 0.9300 . ?
C24 C25 1.340(10) . ?
C25 H25 0.9300 . ?
C25 C26 1.346(10) . ?
C26 H26 0.9300 . ?
C26 C27 1.382(10) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C28 N7 1.299(7) . ?
C28 N14 1.329(8) . ?
C29 H29 0.9300 . ?
C29 N13 1.312(8) . ?
C29 N14 1.324(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.495(10) . ?
C30 N14 1.455(7) . ?
C31 C32 1.351(10) . ?
C31 C36 1.359(11) . ?
C32 H32 0.9300 . ?
C32 C33 1.374(11) . ?
C33 H33 0.9300 . ?
C33 C34 1.367(13) . ?
C34 H34 0.9300 . ?
C34 C35 1.377(13) . ?
C35 H35 0.9300 . ?
C35 C36 1.376(12) . ?
C36 H36 0.9300 . ?
C37 C39 1.415(8) . ?
C37 N8 1.149(7) . ?
C38 C39 1.415(8) . ?
C38 N9 1.145(7) . ?
C39 C40 1.401(8) . ?
C40 C41 1.397(8) . ?
C40 S1 1.740(6) . ?
C41 C42 1.436(9) . ?
C41 C43 1.404(9) . ?
C42 N15 1.147(7) . ?
C43 N16 1.148(8) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C44 S1 1.796(6) . ?
C45 C47 1.448(9) . ?
C45 N18 1.139(8) . ?
C46 C47 1.428(9) . ?
C46 N17 1.148(8) . ?
C47 C48 1.393(9) . ?
C48 C49 1.390(9) . ?
C48 S2 1.751(7) . ?
C49 C50 1.400(10) . ?
C49 C51 1.427(10) . ?
C50 N20 1.149(9) . ?
C51 N19 1.135(9) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C52 S2 1.782(6) . ?
C53 C55 1.443(9) . ?
C53 N21 1.143(8) . ?
C54 C55 1.434(9) . ?
C54 N22 1.141(8) . ?
C55 C56 1.383(8) . ?
C56 C57 1.391(8) . ?
C56 S3 1.754(7) . ?
C57 C58 1.431(9) . ?
C57 C59 1.431(9) . ?
C58 N23 1.158(8) . ?
C59 N24 1.135(9) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C60 S3 1.784(6) . ?
N1 N4 1.386(6) . ?
N1 Fe1 2.044(5) . ?
N2 N6 1.393(6) . ?
N2 Fe1 2.048(5) . ?
N3 N5 1.378(6) . ?
N3 Fe1 2.048(5) . ?
N4 Fe2 2.113(5) . ?
N5 Fe2 2.151(5) . ?
N6 Fe2 2.147(5) . ?
N7 N13 1.376(7) . ?
N7 Fe2 2.135(6) . ?
N8 Fe2 2.145(6) . ?
N9 Fe2 2.105(6) 3_665 ?

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
N1 C1 H1 124.7 . . ?
N1 C1 N10 110.5(6) . . ?
N10 C1 H1 124.7 . . ?
N4 C2 H2 123.7 . . ?
N4 C2 N10 112.6(6) . . ?
N10 C2 H2 123.7 . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
N10 C3 H3A 109.0 . . ?
N10 C3 H3B 109.0 . . ?
N10 C3 C4 112.8(7) . . ?
C5 C4 C3 119.7(8) . . ?
C9 C4 C3 121.7(8) . . ?
C9 C4 C5 118.6(8) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.9(8) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.1(9) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 120.7 . . ?
C6 C7 C8 118.5(9) . . ?
C8 C7 H7 120.7 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.9(9) . . ?
C9 C8 H8 119.6 . . ?
C4 C9 C8 121.0(9) . . ?
C4 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
N2 C10 H10 124.2 . . ?
N2 C10 N11 111.6(6) . . ?
N11 C10 H10 124.2 . . ?
N6 C11 H11 124.8 . . ?
N6 C11 N11 110.4(6) . . ?
N11 C11 H11 124.8 . . ?
H12A C12 H12B 107.5 . . ?
C13 C12 H12A 108.5 . . ?
C13 C12 H12B 108.5 . . ?
N11 C12 H12A 108.5 . . ?
N11 C12 H12B 108.5 . . ?
N11 C12 C13 115.3(6) . . ?
C14 C13 C12 119.5(9) . . ?
C14 C13 C18 116.5(9) . . ?
C18 C13 C12 124.0(8) . . ?
C13 C14 H14 118.6 . . ?
C13 C14 C15 122.8(10) . . ?
C15 C14 H14 118.6 . . ?
C14 C15 H15 121.2 . . ?
C16 C15 C14 117.5(11) . . ?
C16 C15 H15 121.2 . . ?
C15 C16 H16 118.8 . . ?
C17 C16 C15 122.4(12) . . ?
C17 C16 H16 118.8 . . ?
C16 C17 H17 120.8 . . ?
C16 C17 C18 118.5(11) . . ?
C18 C17 H17 120.8 . . ?
C13 C18 H18 118.9 . . ?
C17 C18 C13 122.3(9) . . ?
C17 C18 H18 118.9 . . ?
N3 C19 H19 124.5 . . ?
N3 C19 N12 110.9(6) . . ?
N12 C19 H19 124.5 . . ?
N5 C20 H20 125.0 . . ?
N5 C20 N12 109.9(6) . . ?
N12 C20 H20 125.0 . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
N12 C21 H21A 108.6 . . ?
N12 C21 H21B 108.6 . . ?
N12 C21 C22 114.5(6) . . ?
C23 C22 C21 122.6(8) . . ?
C27 C22 C21 120.5(8) . . ?
C27 C22 C23 116.7(8) . . ?
C22 C23 H23 119.2 . . ?
C22 C23 C24 121.5(8) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.9(9) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.4(10) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 120.6 . . ?
C25 C26 C27 118.7(9) . . ?
C27 C26 H26 120.6 . . ?
C22 C27 C26 122.7(9) . . ?
C22 C27 H27 118.6 . . ?
C26 C27 H27 118.6 . . ?
N7 C28 H28 124.2 . . ?
N7 C28 N14 111.6(6) . . ?
N14 C28 H28 124.2 . . ?
N13 C29 H29 124.1 . . ?
N13 C29 N14 111.9(7) . . ?
N14 C29 H29 124.1 . . ?
H30A C30 H30B 107.9 . . ?
C31 C30 H30A 109.2 . . ?
C31 C30 H30B 109.2 . . ?
N14 C30 H30A 109.2 . . ?
N14 C30 H30B 109.2 . . ?
N14 C30 C31 111.8(6) . . ?
C32 C31 C30 121.2(9) . . ?
C32 C31 C36 119.2(10) . . ?
C36 C31 C30 119.6(10) . . ?
C31 C32 H32 119.1 . . ?
C31 C32 C33 121.9(10) . . ?
C33 C32 H32 119.1 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.7(12) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 120.9 . . ?
C33 C34 C35 118.2(13) . . ?
C35 C34 H34 120.9 . . ?
C34 C35 H35 119.3 . . ?
C36 C35 C34 121.3(13) . . ?
C36 C35 H35 119.3 . . ?
C31 C36 C35 119.7(11) . . ?
C31 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
N8 C37 C39 175.7(7) . . ?
N9 C38 C39 175.5(8) . . ?
C37 C39 C38 113.6(6) . . ?
C40 C39 C37 124.4(6) . . ?
C40 C39 C38 122.0(6) . . ?
C39 C40 S1 114.1(5) . . ?
C41 C40 C39 123.5(6) . . ?
C41 C40 S1 122.3(6) . . ?
C40 C41 C42 122.4(7) . . ?
C40 C41 C43 120.6(7) . . ?
C43 C41 C42 116.5(7) . . ?
N15 C42 C41 178.7(8) . . ?
N16 C43 C41 177.0(10) . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
S1 C44 H44A 109.5 . . ?
S1 C44 H44B 109.5 . . ?
S1 C44 H44C 109.5 . . ?
N18 C45 C47 174.1(9) . . ?
N17 C46 C47 177.0(9) . . ?
C46 C47 C45 115.1(7) . . ?
C48 C47 C45 122.1(7) . . ?
C48 C47 C46 122.8(7) . . ?
C47 C48 S2 121.8(6) . . ?
C49 C48 C47 123.9(7) . . ?
C49 C48 S2 114.2(6) . . ?
C48 C49 C50 121.5(8) . . ?
C48 C49 C51 123.2(8) . . ?
C50 C49 C51 115.2(8) . . ?
N20 C50 C49 176.4(11) . . ?
N19 C51 C49 176.0(10) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
S2 C52 H52A 109.5 . . ?
S2 C52 H52B 109.5 . . ?
S2 C52 H52C 109.5 . . ?
N21 C53 C55 177.2(8) . . ?
N22 C54 C55 175.1(9) . . ?
C54 C55 C53 113.9(7) . . ?
C56 C55 C53 121.8(7) . . ?
C56 C55 C54 124.2(7) . . ?
C55 C56 C57 126.0(7) . . ?
C55 C56 S3 114.5(6) . . ?
C57 C56 S3 119.4(6) . . ?
C56 C57 C58 124.5(7) . . ?
C56 C57 C59 123.1(7) . . ?
C58 C57 C59 112.4(7) . . ?
N23 C58 C57 177.7(9) . . ?
N24 C59 C57 177.7(10) . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
S3 C60 H60A 109.5 . . ?
S3 C60 H60B 109.5 . . ?
S3 C60 H60C 109.5 . . ?
C1 N1 N4 106.2(5) . . ?
C1 N1 Fe1 128.9(5) . . ?
N4 N1 Fe1 124.8(4) . . ?
C10 N2 N6 105.3(5) . . ?
C10 N2 Fe1 128.1(5) . . ?
N6 N2 Fe1 126.5(4) . . ?
C19 N3 N5 106.8(5) . . ?
C19 N3 Fe1 127.1(5) . . ?
N5 N3 Fe1 126.0(4) . . ?
C2 N4 N1 106.0(5) . . ?
C2 N4 Fe2 128.9(5) . . ?
N1 N4 Fe2 125.1(4) . . ?
C20 N5 N3 107.2(5) . . ?
C20 N5 Fe2 129.5(5) . . ?
N3 N5 Fe2 123.3(4) . . ?
C11 N6 N2 107.6(5) . . ?
C11 N6 Fe2 129.8(5) . . ?
N2 N6 Fe2 122.5(4) . . ?
C28 N7 N13 106.6(6) . . ?
C28 N7 Fe2 127.5(5) . . ?
N13 N7 Fe2 125.7(4) . . ?
C37 N8 Fe2 170.8(6) . . ?
C38 N9 Fe2 164.3(6) . 3_665 ?
C1 N10 C3 126.3(6) . . ?
C2 N10 C1 104.6(6) . . ?
C2 N10 C3 129.1(6) . . ?
C10 N11 C11 105.1(6) . . ?
C10 N11 C12 126.7(6) . . ?
C11 N11 C12 128.2(6) . . ?
C19 N12 C21 126.7(7) . . ?
C20 N12 C19 105.1(6) . . ?
C20 N12 C21 128.1(7) . . ?
C29 N13 N7 105.4(6) . . ?
C28 N14 C30 127.2(6) . . ?
C29 N14 C28 104.4(6) . . ?
C29 N14 C30 128.3(7) . . ?
C40 S1 C44 106.4(3) . . ?
C48 S2 C52 107.1(4) . . ?
C56 S3 C60 105.3(3) . . ?
N1 Fe1 N1 180.0 . 3_565 ?
N1 Fe1 N2 91.8(2) . . ?
N1 Fe1 N2 91.8(2) 3_565 3_565 ?
N1 Fe1 N2 88.2(2) . 3_565 ?
N1 Fe1 N2 88.2(2) 3_565 . ?
N1 Fe1 N3 87.3(2) . 3_565 ?
N1 Fe1 N3 92.7(2) 3_565 3_565 ?
N1 Fe1 N3 92.7(2) . . ?
N1 Fe1 N3 87.3(2) 3_565 . ?
N2 Fe1 N2 180.0 3_565 . ?
N3 Fe1 N2 89.3(2) . 3_565 ?
N3 Fe1 N2 90.7(2) 3_565 3_565 ?
N3 Fe1 N2 90.7(2) . . ?
N3 Fe1 N2 89.3(2) 3_565 . ?
N3 Fe1 N3 180.0 3_565 . ?
N4 Fe2 N5 90.2(2) . . ?
N4 Fe2 N6 91.1(2) . . ?
N4 Fe2 N7 88.4(2) . . ?
N4 Fe2 N8 88.8(2) . . ?
N6 Fe2 N5 87.8(2) . . ?
N7 Fe2 N5 178.1(2) . . ?
N7 Fe2 N6 91.1(2) . . ?
N7 Fe2 N8 91.0(2) . . ?
N8 Fe2 N5 90.2(2) . . ?
N8 Fe2 N6 177.9(2) . . ?
N9 Fe2 N4 175.2(2) 3_665 . ?
N9 Fe2 N5 90.6(2) 3_665 . ?
N9 Fe2 N6 93.7(2) 3_665 . ?
N9 Fe2 N7 90.9(2) 3_665 . ?
N9 Fe2 N8 86.5(2) 3_665 . ?

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
C1 N1 N4 C2 1.8(7) . . . . ?
C1 N1 N4 Fe2 -177.5(4) . . . . ?
C3 C4 C5 C6 179.3(8) . . . . ?
C3 C4 C9 C8 -177.5(7) . . . . ?
C4 C3 N10 C1 62.7(9) . . . . ?
C4 C3 N10 C2 -117.3(8) . . . . ?
C4 C5 C6 C7 -1.9(14) . . . . ?
C5 C4 C9 C8 1.0(12) . . . . ?
C5 C6 C7 C8 1.2(14) . . . . ?
C6 C7 C8 C9 0.6(13) . . . . ?
C7 C8 C9 C4 -1.7(13) . . . . ?
C9 C4 C5 C6 0.8(12) . . . . ?
C10 N2 N6 C11 0.0(7) . . . . ?
C10 N2 N6 Fe2 -177.6(4) . . . . ?
C12 C13 C14 C15 -176.3(9) . . . . ?
C12 C13 C18 C17 178.2(7) . . . . ?
C13 C12 N11 C10 -124.2(7) . . . . ?
C13 C12 N11 C11 54.8(10) . . . . ?
C13 C14 C15 C16 -3.1(17) . . . . ?
C14 C13 C18 C17 0.5(12) . . . . ?
C14 C15 C16 C17 2.7(19) . . . . ?
C15 C16 C17 C18 -0.9(17) . . . . ?
C16 C17 C18 C13 -0.8(14) . . . . ?
C18 C13 C14 C15 1.5(14) . . . . ?
C19 N3 N5 C20 1.8(7) . . . . ?
C19 N3 N5 Fe2 -178.2(4) . . . . ?
C21 C22 C23 C24 -178.4(9) . . . . ?
C21 C22 C27 C26 177.6(8) . . . . ?
C22 C21 N12 C19 90.9(9) . . . . ?
C22 C21 N12 C20 -93.1(8) . . . . ?
C22 C23 C24 C25 2.3(17) . . . . ?
C23 C22 C27 C26 1.4(14) . . . . ?
C23 C24 C25 C26 -1.3(18) . . . . ?
C24 C25 C26 C27 0.5(18) . . . . ?
C25 C26 C27 C22 -0.6(17) . . . . ?
C27 C22 C23 C24 -2.3(14) . . . . ?
C28 N7 N13 C29 0.5(8) . . . . ?
C30 C31 C32 C33 178.5(8) . . . . ?
C30 C31 C36 C35 -178.3(9) . . . . ?
C31 C30 N14 C28 -107.4(9) . . . . ?
C31 C30 N14 C29 71.0(10) . . . . ?
C31 C32 C33 C34 0.9(17) . . . . ?
C32 C31 C36 C35 -0.6(16) . . . . ?
C32 C33 C34 C35 -3(2) . . . . ?
C33 C34 C35 C36 3(2) . . . . ?
C34 C35 C36 C31 -1(2) . . . . ?
C36 C31 C32 C33 0.8(14) . . . . ?
C37 C39 C40 C41 16.1(11) . . . . ?
C37 C39 C40 S1 -160.5(5) . . . . ?
C38 C39 C40 C41 -166.0(7) . . . . ?
C38 C39 C40 S1 17.4(9) . . . . ?
C39 C40 C41 C42 16.1(11) . . . . ?
C39 C40 C41 C43 -156.2(7) . . . . ?
C39 C40 S1 C44 -146.2(5) . . . . ?
C41 C40 S1 C44 37.2(7) . . . . ?
C45 C47 C48 C49 -20.7(12) . . . . ?
C45 C47 C48 S2 161.9(6) . . . . ?
C46 C47 C48 C49 158.2(8) . . . . ?
C46 C47 C48 S2 -19.2(11) . . . . ?
C47 C48 C49 C50 166.3(8) . . . . ?
C47 C48 C49 C51 -17.7(12) . . . . ?
C47 C48 S2 C52 -33.5(7) . . . . ?
C49 C48 S2 C52 148.9(6) . . . . ?
C53 C55 C56 C57 15.8(12) . . . . ?
C53 C55 C56 S3 -161.1(6) . . . . ?
C54 C55 C56 C57 -166.9(7) . . . . ?
C54 C55 C56 S3 16.2(10) . . . . ?
C55 C56 C57 C58 17.8(12) . . . . ?
C55 C56 C57 C59 -160.7(8) . . . . ?
C55 C56 S3 C60 -135.7(6) . . . . ?
C57 C56 S3 C60 47.2(7) . . . . ?
N1 C1 N10 C2 0.2(8) . . . . ?
N1 C1 N10 C3 -179.8(6) . . . . ?
N2 C10 N11 C11 1.1(8) . . . . ?
N2 C10 N11 C12 -179.7(6) . . . . ?
N3 C19 N12 C20 2.5(8) . . . . ?
N3 C19 N12 C21 179.3(6) . . . . ?
N4 C2 N10 C1 1.1(8) . . . . ?
N4 C2 N10 C3 -179.0(6) . . . . ?
N5 C20 N12 C19 -1.3(8) . . . . ?
N5 C20 N12 C21 -178.0(6) . . . . ?
N6 C11 N11 C10 -1.0(8) . . . . ?
N6 C11 N11 C12 179.8(6) . . . . ?
N7 C28 N14 C29 -1.8(9) . . . . ?
N7 C28 N14 C30 176.9(6) . . . . ?
N10 C1 N1 N4 -1.2(7) . . . . ?
N10 C1 N1 Fe1 176.4(4) . . . . ?
N10 C2 N4 N1 -1.8(8) . . . . ?
N10 C2 N4 Fe2 177.5(4) . . . . ?
N10 C3 C4 C5 55.5(9) . . . . ?
N10 C3 C4 C9 -126.0(7) . . . . ?
N11 C10 N2 N6 -0.7(8) . . . . ?
N11 C10 N2 Fe1 -177.2(4) . . . . ?
N11 C11 N6 N2 0.6(8) . . . . ?
N11 C11 N6 Fe2 178.1(4) . . . . ?
N11 C12 C13 C14 -167.1(7) . . . . ?
N11 C12 C13 C18 15.3(10) . . . . ?
N12 C19 N3 N5 -2.7(8) . . . . ?
N12 C19 N3 Fe1 174.8(4) . . . . ?
N12 C20 N5 N3 -0.2(8) . . . . ?
N12 C20 N5 Fe2 179.8(4) . . . . ?
N12 C21 C22 C23 -57.4(10) . . . . ?
N12 C21 C22 C27 126.7(8) . . . . ?
N13 C29 N14 C28 2.1(10) . . . . ?
N13 C29 N14 C30 -176.6(7) . . . . ?
N14 C28 N7 N13 0.9(8) . . . . ?
N14 C28 N7 Fe2 -174.9(4) . . . . ?
N14 C29 N13 N7 -1.6(10) . . . . ?
N14 C30 C31 C32 43.9(10) . . . . ?
N14 C30 C31 C36 -138.4(8) . . . . ?
S1 C40 C41 C42 -167.5(5) . . . . ?
S1 C40 C41 C43 20.1(10) . . . . ?
S2 C48 C49 C50 -16.1(10) . . . . ?
S2 C48 C49 C51 159.9(6) . . . . ?
S3 C56 C57 C58 -165.4(6) . . . . ?
S3 C56 C57 C59 16.1(10) . . . . ?
Fe1 N1 N4 C2 -175.9(4) . . . . ?
Fe1 N1 N4 Fe2 4.8(7) . . . . ?
Fe1 N2 N6 C11 176.6(5) . . . . ?
Fe1 N2 N6 Fe2 -1.0(7) . . . . ?
Fe1 N3 N5 C20 -175.7(4) . . . . ?
Fe1 N3 N5 Fe2 4.3(7) . . . . ?
Fe2 N7 N13 C29 176.3(5) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 1 -1 0.0200 -0.0076 0.9778 -0.9927 -0.0281 0.0374 0.0004
-1 -1 1 0.1350 -0.9874 -0.9785 0.9934 0.0222 -0.0268 -0.0513
-1 0 0 0.1700 -0.9950 -0.0007 0.0007 -0.0058 0.0106 -0.0509
-1 4 4 0.0450 -0.9754 4.0233 3.9741 -0.1417 -0.1176 -0.0200
1 -4 -4 0.0500 0.9754 -4.0233 -3.9741 0.1417 0.1176 0.0200
1 4 4 0.0400 1.0147 4.0248 3.9726 -0.1300 -0.1389 0.0818
1 0 0 0.1500 0.9950 0.0007 -0.0007 0.0058 -0.0106 0.0509
0 -1 -1 0.0250 -0.0049 -1.0060 -0.9933 0.0340 0.0321 -0.0077
0 1 1 0.0150 0.0049 1.0060 0.9933 -0.0340 -0.0321 0.0077
0 -1 1 0.0100 0.0076 -0.9778 0.9927 0.0281 -0.0374 -0.0004
1 -3 3 0.0400 1.0179 -2.9326 2.9773 0.0900 -0.1229 0.0497
-1 -6 6 0.0250 -0.9494 -5.8675 5.9568 0.1625 -0.2138 -0.0534

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT026_np167-c_298k        
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        36% Check 
RESPONSE: The crystal is very tiny and diffraction intensities are very low.
Numerous reflections are close to the limit I/sigma ratio. 
;
_vrf_PLAT306_np167-c_298k        
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O1 Check 
RESPONSE: O1 correspond to a water molecule. Unfortunately, H atoms cannot be
found in the Fourrier map. H atoms have not been arbitrary placed to avoid wrong
positions. Same remark for O2.
;
_vrf_PLAT430_np167-c_298k        
;
PROBLEM: Short Inter D...A Contact  O1       ..N13      .       2.85 Ang.  
RESPONSE: There is a missing H atom in between (see previous remark). The H atom of the 
water molecule is very likely to be there, leading to H-bonding.
Same remark for O2 ..N20 contact.
;
_vrf_PLAT910_np167-c_298k        
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         28 Note  
RESPONSE: Some reflections at low theta have been effected by the beam stop.
;
_exptl_crystal_preparation       'Magnetic properties'
