# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_2[BF4]2
_database_code_depnum_ccdc_archive 'CCDC 1964542'
loop_
_audit_author_name
_audit_author_address
'Ting-Shen Kuo'
;National Taiwan Normal University
Taiwan
;
_audit_update_record             
;
2020-09-06 deposited with the CCDC.	2020-09-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H41 B2 F8 Fe4 N3 S2'
_chemical_formula_sum            'C38 H41 B2 F8 Fe4 N3 S2'
_chemical_formula_weight         1000.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.5056(13)
_cell_length_b                   9.8715(4)
_cell_length_c                   20.6103(9)
_cell_angle_alpha                90
_cell_angle_beta                 116.551(2)
_cell_angle_gamma                90
_cell_volume                     4096.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    4987
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      25.03

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_F_000             2032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.560
_shelx_estimated_absorpt_T_min   0.589
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5887
_exptl_absorpt_correction_T_max  0.9547
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27606
_diffrn_reflns_av_unetI/netI     0.1029
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.976
_diffrn_reflns_theta_max         25.187
_diffrn_reflns_theta_full        25.187
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             7280
_reflns_number_gt                4757
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0972P)²+38.1149P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7280
_refine_ls_number_parameters     518
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1469
_refine_ls_R_factor_gt           0.0926
_refine_ls_wR_factor_ref         0.2372
_refine_ls_wR_factor_gt          0.2032
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000

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 0.3021(5) 0.0176(11) 0.5190(6) 0.048(3) Uani 1 1 d . . . . .
H1 H 0.2932 -0.0791 0.5262 0.057 Uiso 1 1 calc R U . . .
C2 C 0.3099(5) 0.0677(13) 0.4595(6) 0.057(3) Uani 1 1 d . . . . .
H2 H 0.3079 0.0136 0.4176 0.068 Uiso 1 1 calc R U . . .
C3 C 0.3212(5) 0.2090(13) 0.4699(6) 0.054(3) Uani 1 1 d . . . . .
H3 H 0.3290 0.2731 0.4368 0.064 Uiso 1 1 calc R U . . .
C4 C 0.3201(5) 0.2426(11) 0.5365(6) 0.045(3) Uani 1 1 d . . . . .
H4 H 0.3268 0.3351 0.5583 0.054 Uiso 1 1 calc R U . . .
C5 C 0.3084(4) 0.1243(11) 0.5663(5) 0.041(2) Uani 1 1 d . . . . .
H5 H 0.3054 0.1171 0.6132 0.049 Uiso 1 1 calc R U . . .
C6 C 0.1614(5) 0.2645(9) 0.3797(5) 0.036(2) Uani 1 1 d . . . . .
H6 H 0.1686 0.3205 0.3435 0.043 Uiso 1 1 calc R U . . .
C7 C 0.1619(4) 0.3084(9) 0.4455(5) 0.036(2) Uani 1 1 d . . . . .
H7 H 0.1717 0.4030 0.4648 0.043 Uiso 1 1 calc R U . . .
C8 C 0.1480(4) 0.1989(9) 0.4802(5) 0.031(2) Uani 1 1 d . . . . .
H8 H 0.1460 0.2030 0.5277 0.037 Uiso 1 1 calc R U . . .
C9 C 0.1385(4) 0.0828(9) 0.4377(4) 0.0254(19) Uani 1 1 d . . . . .
H9 H 0.1280 -0.0102 0.4488 0.030 Uiso 1 1 calc R U . . .
C10 C 0.1462(4) 0.1218(9) 0.3757(5) 0.028(2) Uani 1 1 d . . . . .
C11 C 0.1214(4) -0.0391(8) 0.2712(5) 0.0244(19) Uani 1 1 d . . . . .
C12 C 0.0010(4) -0.1012(12) 0.1016(6) 0.054(3) Uani 1 1 d . . . . .
H12 H -0.0028 -0.0303 0.0652 0.064 Uiso 1 1 calc R U . . .
C13 C -0.0044(5) -0.0779(13) 0.1643(6) 0.053(2) Uani 1 1 d . . . . .
H13 H -0.0145 0.0109 0.1805 0.064 Uiso 1 1 calc R U . . .
C14 C 0.0035(5) -0.2026(12) 0.1998(6) 0.053(2) Uani 1 1 d . . . . .
H14 H -0.0008 -0.2194 0.2454 0.064 Uiso 1 1 calc R U . . .
C15 C 0.0128(5) -0.3010(11) 0.1562(7) 0.051(3) Uani 1 1 d . . . . .
H15 H 0.0181 -0.4003 0.1668 0.061 Uiso 1 1 calc R U . . .
C16 C 0.0122(4) -0.2396(12) 0.0956(6) 0.048(3) Uani 1 1 d . . . . .
H16 H 0.0168 -0.2851 0.0547 0.057 Uiso 1 1 calc R U . . .
C17 C 0.2004(4) 0.0829(9) 0.1970(5) 0.034(2) Uani 1 1 d . . . . .
H17A H 0.1729 0.1615 0.1967 0.040 Uiso 1 1 calc R U . . .
H17B H 0.2266 0.0531 0.2479 0.040 Uiso 1 1 calc R U . . .
C18 C 0.2468(5) 0.1231(10) 0.1647(5) 0.045(3) Uani 1 1 d . . . . .
H18A H 0.2757 0.1971 0.1932 0.067 Uiso 1 1 calc R U . . .
H18B H 0.2740 0.0450 0.1656 0.067 Uiso 1 1 calc R U . . .
H18C H 0.2206 0.1530 0.1145 0.067 Uiso 1 1 calc R U . . .
C19 C 0.2133(5) -0.2750(10) 0.3503(5) 0.041(2) Uani 1 1 d . . . . .
H19A H 0.2546 -0.3294 0.3687 0.049 Uiso 1 1 calc R U . . .
H19B H 0.2254 -0.1781 0.3527 0.049 Uiso 1 1 calc R U . . .
C20 C 0.1773(7) -0.3006(12) 0.3961(6) 0.067(4) Uani 1 1 d . . . . .
H20A H 0.2061 -0.2755 0.4466 0.100 Uiso 1 1 calc R U . . .
H20B H 0.1366 -0.2460 0.3777 0.100 Uiso 1 1 calc R U . . .
H20C H 0.1657 -0.3968 0.3937 0.100 Uiso 1 1 calc R U . . .
C21 C 0.1538(5) -0.3061(10) 0.0644(5) 0.044(3) Uani 1 1 d . . . . .
H21 H 0.1197 -0.2543 0.0227 0.053 Uiso 1 1 calc R U . . .
C22 C 0.1423(5) -0.4172(11) 0.1014(6) 0.049(3) Uani 1 1 d . . . . .
H22 H 0.0979 -0.4558 0.0912 0.058 Uiso 1 1 calc R U . . .
C23 C 0.2039(5) -0.4633(11) 0.1544(6) 0.0450(19) Uani 1 1 d . . . . .
H23 H 0.2109 -0.5412 0.1881 0.054 Uiso 1 1 calc R U . . .
C24 C 0.2535(5) -0.3848(10) 0.1509(6) 0.0450(19) Uani 1 1 d . . . . .
H24 H 0.3023 -0.3976 0.1809 0.054 Uiso 1 1 calc R U . . .
C25 C 0.2235(5) -0.2875(10) 0.0964(6) 0.045(3) Uani 1 1 d . . . . .
H25 H 0.2474 -0.2197 0.0807 0.054 Uiso 1 1 calc R U . . .
C26 C 0.2720(5) -0.1917(9) 0.2478(5) 0.035(2) Uani 1 1 d . . . . .
C27 C 0.3907(13) -0.121(3) 0.3325(14) 0.082(3) Uani 0.6 1 d . . P A 1
C28 C 0.4429(15) -0.219(3) 0.3503(12) 0.082(3) Uani 0.6 1 d . . P A 1
H28 H 0.4405 -0.3139 0.3321 0.098 Uiso 0.6 1 calc R U P A 1
C29 C 0.5018(12) -0.143(3) 0.4065(12) 0.082(3) Uani 0.6 1 d . . P A 1
H29 H 0.5484 -0.1774 0.4318 0.098 Uiso 0.6 1 calc R U P A 1
C30 C 0.4825(11) -0.026(3) 0.4153(12) 0.082(3) Uani 0.6 1 d . . P A 1
H30 H 0.5142 0.0435 0.4479 0.098 Uiso 0.6 1 calc R U P A 1
C31 C 0.4145(11) 0.003(3) 0.3721(11) 0.082(3) Uani 0.6 1 d . . P A 1
H31 H 0.3890 0.0864 0.3716 0.098 Uiso 0.6 1 calc R U P A 1
C27' C 0.3921(16) -0.175(3) 0.349(2) 0.071(3) Uani 0.4 1 d . . P A 2
C28' C 0.4379(18) -0.261(3) 0.333(2) 0.071(3) Uani 0.4 1 d . . P A 2
H28' H 0.4278 -0.3147 0.2881 0.085 Uiso 0.4 1 calc R U P A 2
C29' C 0.4993(14) -0.252(3) 0.3974(17) 0.071(3) Uani 0.4 1 d . . P A 2
H29' H 0.5423 -0.2938 0.4046 0.085 Uiso 0.4 1 calc R U P A 2
C30' C 0.4903(14) -0.165(3) 0.4476(19) 0.071(3) Uani 0.4 1 d . . P A 2
H30' H 0.5260 -0.1345 0.4954 0.085 Uiso 0.4 1 calc R U P A 2
C31' C 0.4226(13) -0.123(3) 0.4159(18) 0.071(3) Uani 0.4 1 d . . P A 2
H31' H 0.4027 -0.0569 0.4376 0.085 Uiso 0.4 1 calc R U P A 2
C32 C 0.4446(11) 0.123(3) 0.2455(11) 0.082(3) Uani 0.6 1 d . . P A 1
H32 H 0.4178 0.2045 0.2443 0.098 Uiso 0.6 1 calc R U P A 1
C33 C 0.4240(11) 0.019(3) 0.2041(12) 0.082(3) Uani 0.6 1 d . . P A 1
H33 H 0.3776 0.0032 0.1658 0.098 Uiso 0.6 1 calc R U P A 1
C34 C 0.4738(11) -0.063(3) 0.2209(12) 0.082(3) Uani 0.6 1 d . . P A 1
H34 H 0.4683 -0.1532 0.1966 0.098 Uiso 0.6 1 calc R U P A 1
C35 C 0.5268(12) -0.027(3) 0.2689(13) 0.082(3) Uani 0.6 1 d . . P A 1
H35 H 0.5690 -0.0803 0.2862 0.098 Uiso 0.6 1 calc R U P A 1
C36 C 0.5209(11) 0.101(3) 0.2955(12) 0.082(3) Uani 0.6 1 d . . P A 1
H36 H 0.5554 0.1631 0.3306 0.098 Uiso 0.6 1 calc R U P A 1
C32' C 0.4486(15) 0.048(3) 0.3033(18) 0.071(3) Uani 0.4 1 d . . P A 2
H32' H 0.3996 0.0621 0.2747 0.085 Uiso 0.4 1 calc R U P A 2
C33' C 0.4689(15) -0.021(3) 0.276(2) 0.071(3) Uani 0.4 1 d . . P A 2
H33' H 0.4448 -0.0597 0.2264 0.085 Uiso 0.4 1 calc R U P A 2
C34' C 0.5360(14) -0.007(3) 0.3161(19) 0.071(3) Uani 0.4 1 d . . P A 2
H34' H 0.5737 -0.0553 0.3129 0.085 Uiso 0.4 1 calc R U P A 2
C35' C 0.5346(14) 0.077(3) 0.3690(18) 0.071(3) Uani 0.4 1 d . . P A 2
H35' H 0.5742 0.0910 0.4169 0.085 Uiso 0.4 1 calc R U P A 2
C36' C 0.4742(13) 0.132(3) 0.3531(17) 0.071(3) Uani 0.4 1 d . . P A 2
H36' H 0.4577 0.2090 0.3721 0.085 Uiso 0.4 1 calc R U P A 2
C37 C 0.3792(8) 0.8794(14) 0.0305(8) 0.074(4) Uani 1 1 d . . . . .
C38 C 0.4342(8) 0.912(2) 0.0174(10) 0.150(10) Uani 1 1 d . . . . .
H38A H 0.4253 0.9968 -0.0101 0.225 Uiso 1 1 calc R U . . .
H38B H 0.4414 0.8391 -0.0106 0.225 Uiso 1 1 calc R U . . .
H38C H 0.4739 0.9227 0.0638 0.225 Uiso 1 1 calc R U . . .
B1 B 0.3452(8) 0.4079(17) 0.3229(9) 0.066(4) Uani 1 1 d . . . . .
B2 B 0.0193(7) 0.3009(13) 0.1089(9) 0.055(4) Uani 1 1 d . . . . .
F1 F 0.3295(6) 0.5301(12) 0.3390(6) 0.147(5) Uani 1 1 d . . . . .
F2 F 0.2940(6) 0.3248(16) 0.3094(5) 0.181(6) Uani 1 1 d . . . . .
F3 F 0.3521(4) 0.4095(9) 0.2611(4) 0.100(3) Uani 1 1 d . . . . .
F4 F 0.4000(4) 0.3631(9) 0.3817(4) 0.092(2) Uani 1 1 d . . . . .
F5 F -0.0027(5) 0.4152(9) 0.0617(6) 0.044(3) Uani 0.55 1 d . . P B 1
F6 F 0.0651(13) 0.352(2) 0.1733(14) 0.160(8) Uani 0.55 1 d . . P C 1
F7 F -0.0309(9) 0.248(2) 0.1168(14) 0.125(7) Uani 0.55 1 d . . P C 1
F8 F 0.0437(16) 0.213(2) 0.0803(12) 0.114(8) Uani 0.55 1 d . . P C 1
F5' F 0.0762(12) 0.300(4) 0.106(2) 0.133(11) Uani 0.45 1 d . . P C 2
F6' F -0.0098(15) 0.386(3) 0.1278(16) 0.160(8) Uani 0.45 1 d . . P C 2
F7' F 0.0488(11) 0.222(2) 0.1798(9) 0.108(7) Uani 0.45 1 d . . P C 2
F8' F -0.0204(12) 0.2038(18) 0.0646(10) 0.078(5) Uani 0.45 1 d . . P C 2
S1 S 0.14721(10) -0.0548(2) 0.14305(11) 0.0258(5) Uani 1 1 d . . . . .
S2 S 0.15825(11) -0.3227(2) 0.25644(12) 0.0292(5) Uani 1 1 d . . . . .
Fe1 Fe 0.23134(6) 0.16058(12) 0.46640(7) 0.0254(3) Uani 1 1 d . . . . .
Fe2 Fe 0.09076(6) -0.15783(12) 0.19268(6) 0.0235(3) Uani 1 1 d . . . . .
Fe3 Fe 0.19223(6) -0.25726(12) 0.17627(6) 0.0251(3) Uani 1 1 d . . . . .
Fe4 Fe 0.46183(12) -0.0411(3) 0.31062(16) 0.0414(6) Uani 0.6 1 d . . P A 1
Fe4' Fe 0.46541(18) -0.0758(4) 0.3516(2) 0.0414(6) Uani 0.4 1 d . . P A 2
N1 N 0.1358(3) 0.0370(7) 0.3176(4) 0.0282(17) Uani 1 1 d . . . . .
N2 N 0.3243(4) -0.1581(9) 0.2886(5) 0.049(2) Uani 1 1 d . . . . .
N3 N 0.3368(8) 0.8578(14) 0.0423(9) 0.116(5) 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 C5 1.399(14) . ?
C1 C2 1.404(15) . ?
C1 Fe1 2.040(10) . ?
C1 H1 1.0000 . ?
C2 C3 1.417(16) . ?
C2 Fe1 2.052(10) . ?
C2 H2 1.0000 . ?
C3 C4 1.422(15) . ?
C3 Fe1 2.049(9) . ?
C3 H3 1.0000 . ?
C4 C5 1.399(14) . ?
C4 Fe1 2.038(9) . ?
C4 H4 1.0000 . ?
C5 Fe1 2.046(10) . ?
C5 H5 1.0000 . ?
C6 C7 1.417(13) . ?
C6 C10 1.442(12) . ?
C6 Fe1 2.051(9) . ?
C6 H6 1.0000 . ?
C7 C8 1.408(13) . ?
C7 Fe1 2.038(8) . ?
C7 H7 1.0000 . ?
C8 C9 1.400(12) . ?
C8 Fe1 2.055(8) . ?
C8 H8 1.0000 . ?
C9 C10 1.417(11) . ?
C9 Fe1 2.049(8) . ?
C9 H9 1.0000 . ?
C10 N1 1.393(11) . ?
C10 Fe1 2.028(9) . ?
C11 N1 1.143(10) . ?
C11 Fe2 1.862(9) . ?
C12 C13 1.372(15) . ?
C12 C16 1.404(15) . ?
C12 Fe2 2.128(10) . ?
C12 H12 1.0000 . ?
C13 C14 1.402(16) . ?
C13 Fe2 2.105(10) . ?
C13 H13 1.0000 . ?
C14 C15 1.401(15) . ?
C14 Fe2 2.081(10) . ?
C14 H14 1.0000 . ?
C15 C16 1.383(15) . ?
C15 Fe2 2.113(9) . ?
C15 H15 1.0000 . ?
C16 Fe2 2.149(10) . ?
C16 H16 1.0000 . ?
C17 C18 1.520(12) . ?
C17 S1 1.824(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.517(15) . ?
C19 S2 1.832(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C25 1.414(14) . ?
C21 C22 1.424(15) . ?
C21 Fe3 2.125(9) . ?
C21 H21 1.0000 . ?
C22 C23 1.404(15) . ?
C22 Fe3 2.142(9) . ?
C22 H22 1.0000 . ?
C23 C24 1.388(14) . ?
C23 Fe3 2.124(10) . ?
C23 H23 1.0000 . ?
C24 C25 1.401(15) . ?
C24 Fe3 2.098(9) . ?
C24 H24 1.0000 . ?
C25 Fe3 2.080(9) . ?
C25 H25 1.0000 . ?
C26 N2 1.148(11) . ?
C26 Fe3 1.857(10) . ?
C27 C31 1.43(4) . ?
C27 C28 1.44(4) . ?
C27 N2 1.41(3) . ?
C27 Fe4 2.01(2) . ?
C28 C29 1.52(4) . ?
C28 Fe4 2.06(3) . ?
C28 H28 1.0000 . ?
C29 C30 1.27(4) . ?
C29 Fe4 2.03(2) . ?
C29 H29 1.0000 . ?
C30 C31 1.41(3) . ?
C30 Fe4 2.00(2) . ?
C30 H30 1.0000 . ?
C31 Fe4 2.03(2) . ?
C31 H31 1.0000 . ?
C27' C31' 1.34(5) . ?
C27' C28' 1.48(5) . ?
C27' N2 1.48(4) . ?
C27' Fe4' 1.90(3) . ?
C28' C29' 1.43(5) . ?
C28' Fe4' 1.91(3) . ?
C28' H28' 1.0000 . ?
C29' C30' 1.42(4) . ?
C29' Fe4' 1.96(3) . ?
C29' H29' 1.0000 . ?
C30' C31' 1.43(4) . ?
C30' Fe4' 2.00(4) . ?
C30' H30' 1.0000 . ?
C31' Fe4' 2.01(3) . ?
C31' H31' 1.0000 . ?
C32 C33 1.28(3) . ?
C32 C36 1.57(3) . ?
C32 Fe4 2.03(2) . ?
C32 H32 1.0000 . ?
C33 C34 1.30(3) . ?
C33 Fe4 2.054(19) . ?
C33 H33 1.0000 . ?
C34 C35 1.21(3) . ?
C34 Fe4 2.00(2) . ?
C34 H34 1.0000 . ?
C35 C36 1.41(4) . ?
C35 Fe4 2.01(2) . ?
C35 H35 1.0000 . ?
C36 Fe4 2.05(2) . ?
C36 H36 1.0000 . ?
C32' C36' 1.24(4) . ?
C32' C33' 1.10(4) . ?
C32' Fe4' 1.52(3) . ?
C32' H32' 1.0000 . ?
C33' C34' 1.37(4) . ?
C33' Fe4' 1.68(4) . ?
C33' H33' 1.0000 . ?
C34' C35' 1.38(4) . ?
C34' Fe4' 2.14(3) . ?
C34' H34' 1.0000 . ?
C35' C36' 1.36(4) . ?
C35' Fe4' 2.08(3) . ?
C35' H35' 1.0000 . ?
C36' Fe4' 2.06(3) . ?
C36' H36' 1.0000 . ?
C37 N3 1.107(16) . ?
C37 C38 1.416(19) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
B1 F1 1.339(18) . ?
B1 F2 1.338(18) . ?
B1 F3 1.352(16) . ?
B1 F4 1.360(16) . ?
B2 F6' 1.23(3) . ?
B2 F8 1.30(2) . ?
B2 F7 1.319(19) . ?
B2 F5' 1.31(3) . ?
B2 F6 1.36(2) . ?
B2 F8' 1.35(2) . ?
B2 F7' 1.52(2) . ?
S1 Fe2 2.204(2) . ?
S1 Fe3 2.207(2) . ?
S2 Fe3 2.205(2) . ?
S2 Fe2 2.213(3) . ?
Fe2 Fe3 2.6424(16) . ?

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
C5 C1 C2 109.3(10) . . ?
C5 C1 Fe1 70.2(6) . . ?
C2 C1 Fe1 70.4(6) . . ?
C5 C1 H1 125.4 . . ?
C2 C1 H1 125.4 . . ?
Fe1 C1 H1 125.4 . . ?
C1 C2 C3 107.4(10) . . ?
C1 C2 Fe1 69.5(5) . . ?
C3 C2 Fe1 69.7(6) . . ?
C1 C2 H2 126.3 . . ?
C3 C2 H2 126.3 . . ?
Fe1 C2 H2 126.3 . . ?
C2 C3 C4 107.2(9) . . ?
C2 C3 Fe1 69.9(5) . . ?
C4 C3 Fe1 69.2(5) . . ?
C2 C3 H3 126.4 . . ?
C4 C3 H3 126.4 . . ?
Fe1 C3 H3 126.4 . . ?
C5 C4 C3 108.6(10) . . ?
C5 C4 Fe1 70.3(6) . . ?
C3 C4 Fe1 70.0(6) . . ?
C5 C4 H4 125.7 . . ?
C3 C4 H4 125.7 . . ?
Fe1 C4 H4 125.7 . . ?
C1 C5 C4 107.6(9) . . ?
C1 C5 Fe1 69.7(6) . . ?
C4 C5 Fe1 69.7(6) . . ?
C1 C5 H5 126.2 . . ?
C4 C5 H5 126.2 . . ?
Fe1 C5 H5 126.2 . . ?
C7 C6 C10 104.8(8) . . ?
C7 C6 Fe1 69.2(5) . . ?
C10 C6 Fe1 68.4(5) . . ?
C7 C6 H6 127.6 . . ?
C10 C6 H6 127.6 . . ?
Fe1 C6 H6 127.6 . . ?
C8 C7 C6 110.0(8) . . ?
C8 C7 Fe1 70.5(5) . . ?
C6 C7 Fe1 70.2(5) . . ?
C8 C7 H7 125.0 . . ?
C6 C7 H7 125.0 . . ?
Fe1 C7 H7 125.0 . . ?
C9 C8 C7 108.4(8) . . ?
C9 C8 Fe1 69.8(5) . . ?
C7 C8 Fe1 69.2(5) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
Fe1 C8 H8 125.8 . . ?
C8 C9 C10 107.3(8) . . ?
C8 C9 Fe1 70.3(5) . . ?
C10 C9 Fe1 68.9(5) . . ?
C8 C9 H9 126.4 . . ?
C10 C9 H9 126.4 . . ?
Fe1 C9 H9 126.4 . . ?
N1 C10 C9 124.8(8) . . ?
N1 C10 C6 125.5(8) . . ?
C9 C10 C6 109.5(8) . . ?
N1 C10 Fe1 129.2(6) . . ?
C9 C10 Fe1 70.4(5) . . ?
C6 C10 Fe1 70.2(5) . . ?
N1 C11 Fe2 175.2(7) . . ?
C13 C12 C16 109.9(10) . . ?
C13 C12 Fe2 70.2(6) . . ?
C16 C12 Fe2 71.7(6) . . ?
C13 C12 H12 125.1 . . ?
C16 C12 H12 125.1 . . ?
Fe2 C12 H12 125.1 . . ?
C12 C13 C14 107.5(11) . . ?
C12 C13 Fe2 72.0(6) . . ?
C14 C13 Fe2 69.5(6) . . ?
C12 C13 H13 126.2 . . ?
C14 C13 H13 126.2 . . ?
Fe2 C13 H13 126.2 . . ?
C15 C14 C13 107.1(11) . . ?
C15 C14 Fe2 71.7(6) . . ?
C13 C14 Fe2 71.4(6) . . ?
C15 C14 H14 126.3 . . ?
C13 C14 H14 126.3 . . ?
Fe2 C14 H14 126.3 . . ?
C16 C15 C14 109.4(10) . . ?
C16 C15 Fe2 72.5(6) . . ?
C14 C15 Fe2 69.3(6) . . ?
C16 C15 H15 125.3 . . ?
C14 C15 H15 125.3 . . ?
Fe2 C15 H15 125.3 . . ?
C15 C16 C12 106.1(10) . . ?
C15 C16 Fe2 69.6(6) . . ?
C12 C16 Fe2 70.0(6) . . ?
C15 C16 H16 126.9 . . ?
C12 C16 H16 126.9 . . ?
Fe2 C16 H16 126.9 . . ?
C18 C17 S1 108.6(7) . . ?
C18 C17 H17A 110.0 . . ?
S1 C17 H17A 110.0 . . ?
C18 C17 H17B 110.0 . . ?
S1 C17 H17B 110.0 . . ?
H17A C17 H17B 108.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 S2 108.5(8) . . ?
C20 C19 H19A 110.0 . . ?
S2 C19 H19A 110.0 . . ?
C20 C19 H19B 110.0 . . ?
S2 C19 H19B 110.0 . . ?
H19A C19 H19B 108.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C25 C21 C22 106.3(10) . . ?
C25 C21 Fe3 68.7(5) . . ?
C22 C21 Fe3 71.1(6) . . ?
C25 C21 H21 126.8 . . ?
C22 C21 H21 126.8 . . ?
Fe3 C21 H21 126.8 . . ?
C23 C22 C21 108.3(10) . . ?
C23 C22 Fe3 70.1(6) . . ?
C21 C22 Fe3 69.9(5) . . ?
C23 C22 H22 125.9 . . ?
C21 C22 H22 125.9 . . ?
Fe3 C22 H22 125.9 . . ?
C24 C23 C22 108.4(10) . . ?
C24 C23 Fe3 69.8(6) . . ?
C22 C23 Fe3 71.5(6) . . ?
C24 C23 H23 125.8 . . ?
C22 C23 H23 125.8 . . ?
Fe3 C23 H23 125.8 . . ?
C23 C24 C25 108.3(10) . . ?
C23 C24 Fe3 71.8(5) . . ?
C25 C24 Fe3 69.7(5) . . ?
C23 C24 H24 125.8 . . ?
C25 C24 H24 125.8 . . ?
Fe3 C24 H24 125.8 . . ?
C24 C25 C21 108.7(9) . . ?
C24 C25 Fe3 71.1(5) . . ?
C21 C25 Fe3 72.0(5) . . ?
C24 C25 H25 125.6 . . ?
C21 C25 H25 125.6 . . ?
Fe3 C25 H25 125.6 . . ?
N2 C26 Fe3 173.2(9) . . ?
C31 C27 C28 112(2) . . ?
C31 C27 N2 127(3) . . ?
C28 C27 N2 120(3) . . ?
C31 C27 Fe4 70.2(13) . . ?
C28 C27 Fe4 71.3(13) . . ?
N2 C27 Fe4 133.1(14) . . ?
C27 C28 C29 101(3) . . ?
C27 C28 Fe4 67.2(14) . . ?
C29 C28 Fe4 67.2(13) . . ?
C27 C28 H28 129.4 . . ?
C29 C28 H28 129.4 . . ?
Fe4 C28 H28 129.4 . . ?
C30 C29 C28 109(3) . . ?
C30 C29 Fe4 70.1(15) . . ?
C28 C29 Fe4 69.3(12) . . ?
C30 C29 H29 125.6 . . ?
C28 C29 H29 125.6 . . ?
Fe4 C29 H29 125.6 . . ?
C29 C30 C31 116(3) . . ?
C29 C30 Fe4 73.1(15) . . ?
C31 C30 Fe4 70.8(12) . . ?
C29 C30 H30 122.0 . . ?
C31 C30 H30 122.0 . . ?
Fe4 C30 H30 122.0 . . ?
C27 C31 C30 102(3) . . ?
C27 C31 Fe4 68.2(13) . . ?
C30 C31 Fe4 68.1(13) . . ?
C27 C31 H31 128.9 . . ?
C30 C31 H31 128.9 . . ?
Fe4 C31 H31 128.9 . . ?
C31' C27' C28' 111(3) . . ?
C31' C27' N2 133(3) . . ?
C28' C27' N2 116(3) . . ?
C31' C27' Fe4' 74.5(18) . . ?
C28' C27' Fe4' 67.5(16) . . ?
N2 C27' Fe4' 121(2) . . ?
C27' C28' C29' 104(3) . . ?
C27' C28' Fe4' 66.8(15) . . ?
C29' C28' Fe4' 70.2(17) . . ?
C27' C28' H28' 128.1 . . ?
C29' C28' H28' 128.1 . . ?
Fe4' C28' H28' 128.1 . . ?
C30' C29' C28' 109(3) . . ?
C30' C29' Fe4' 70.6(18) . . ?
C28' C29' Fe4' 66.4(16) . . ?
C30' C29' H29' 125.6 . . ?
C28' C29' H29' 125.6 . . ?
Fe4' C29' H29' 125.6 . . ?
C31' C30' C29' 108(3) . . ?
C31' C30' Fe4' 69.4(19) . . ?
C29' C30' Fe4' 67.3(19) . . ?
C31' C30' H30' 125.8 . . ?
C29' C30' H30' 125.8 . . ?
Fe4' C30' H30' 125.8 . . ?
C27' C31' C30' 108(3) . . ?
C27' C31' Fe4' 65.5(18) . . ?
C30' C31' Fe4' 68.9(18) . . ?
C27' C31' H31' 125.8 . . ?
C30' C31' H31' 125.8 . . ?
Fe4' C31' H31' 125.8 . . ?
C33 C32 C36 107(3) . . ?
C33 C32 Fe4 72.9(15) . . ?
C36 C32 Fe4 68.1(12) . . ?
C33 C32 H32 126.6 . . ?
C36 C32 H32 126.6 . . ?
Fe4 C32 H32 126.6 . . ?
C32 C33 C34 108(3) . . ?
C32 C33 Fe4 70.5(13) . . ?
C34 C33 Fe4 68.9(12) . . ?
C32 C33 H33 125.9 . . ?
C34 C33 H33 126.0 . . ?
Fe4 C33 H33 125.9 . . ?
C35 C34 C33 117(3) . . ?
C35 C34 Fe4 72.7(15) . . ?
C33 C34 Fe4 73.8(14) . . ?
C35 C34 H34 121.5 . . ?
C33 C34 H34 121.5 . . ?
Fe4 C34 H34 121.5 . . ?
C34 C35 C36 110(3) . . ?
C34 C35 Fe4 72.0(13) . . ?
C36 C35 Fe4 71.4(13) . . ?
C34 C35 H35 124.8 . . ?
C36 C35 H35 124.7 . . ?
Fe4 C35 H35 124.8 . . ?
C35 C36 C32 98(2) . . ?
C35 C36 Fe4 68.0(14) . . ?
C32 C36 Fe4 66.5(11) . . ?
C35 C36 H36 131.0 . . ?
C32 C36 H36 131.0 . . ?
Fe4 C36 H36 131.0 . . ?
C36' C32' C33' 133(3) . . ?
C36' C32' Fe4' 96(2) . . ?
C33' C32' Fe4' 78(2) . . ?
C36' C32' H32' 112.4 . . ?
C33' C32' H32' 112.4 . . ?
Fe4' C32' H32' 112.4 . . ?
C34' C33' C32' 103(3) . . ?
C34' C33' Fe4' 88(2) . . ?
C32' C33' Fe4' 62(2) . . ?
C34' C33' H33' 126.9 . . ?
C32' C33' H33' 126.9 . . ?
Fe4' C33' H33' 126.9 . . ?
C35' C34' C33' 97(3) . . ?
C35' C34' Fe4' 68.8(18) . . ?
C33' C34' Fe4' 51.8(17) . . ?
C35' C34' H34' 131.1 . . ?
C33' C34' H34' 131.1 . . ?
Fe4' C34' H34' 131.1 . . ?
C34' C35' C36' 115(3) . . ?
C34' C35' Fe4' 72.9(18) . . ?
C36' C35' Fe4' 69.9(18) . . ?
C34' C35' H35' 122.4 . . ?
C36' C35' H35' 122.4 . . ?
Fe4' C35' H35' 122.4 . . ?
C32' C36' C35' 89(3) . . ?
C32' C36' Fe4' 47.1(17) . . ?
C35' C36' Fe4' 71.8(19) . . ?
C32' C36' H36' 135.5 . . ?
C35' C36' H36' 135.5 . . ?
Fe4' C36' H36' 135.5 . . ?
N3 C37 C38 178(2) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
F1 B1 F2 107.9(14) . . ?
F1 B1 F3 112.2(12) . . ?
F2 B1 F3 105.2(14) . . ?
F1 B1 F4 107.9(14) . . ?
F2 B1 F4 109.8(12) . . ?
F3 B1 F4 113.7(12) . . ?
F8 B2 F7 110.6(19) . . ?
F6' B2 F5' 134(2) . . ?
F8 B2 F6 114(2) . . ?
F7 B2 F6 110(2) . . ?
F6' B2 F8' 114(2) . . ?
F5' B2 F8' 109(2) . . ?
F6' B2 F7' 96(2) . . ?
F5' B2 F7' 91.6(18) . . ?
F8' B2 F7' 99.0(14) . . ?
C17 S1 Fe2 114.7(3) . . ?
C17 S1 Fe3 113.6(3) . . ?
Fe2 S1 Fe3 73.61(8) . . ?
C19 S2 Fe3 114.7(4) . . ?
C19 S2 Fe2 113.5(3) . . ?
Fe3 S2 Fe2 73.46(8) . . ?
C10 Fe1 C7 67.7(3) . . ?
C10 Fe1 C1 123.4(4) . . ?
C7 Fe1 C1 161.9(4) . . ?
C10 Fe1 C4 162.1(4) . . ?
C7 Fe1 C4 106.3(4) . . ?
C1 Fe1 C4 67.2(4) . . ?
C10 Fe1 C5 157.2(4) . . ?
C7 Fe1 C5 124.3(4) . . ?
C1 Fe1 C5 40.0(4) . . ?
C4 Fe1 C5 40.1(4) . . ?
C10 Fe1 C3 126.0(4) . . ?
C7 Fe1 C3 119.4(5) . . ?
C1 Fe1 C3 67.6(4) . . ?
C4 Fe1 C3 40.7(4) . . ?
C5 Fe1 C3 68.0(4) . . ?
C10 Fe1 C2 109.9(4) . . ?
C7 Fe1 C2 155.2(5) . . ?
C1 Fe1 C2 40.1(4) . . ?
C4 Fe1 C2 67.9(4) . . ?
C5 Fe1 C2 67.8(4) . . ?
C3 Fe1 C2 40.4(5) . . ?
C10 Fe1 C6 41.4(3) . . ?
C7 Fe1 C6 40.6(4) . . ?
C1 Fe1 C6 157.2(4) . . ?
C4 Fe1 C6 123.1(4) . . ?
C5 Fe1 C6 160.0(4) . . ?
C3 Fe1 C6 106.0(4) . . ?
C2 Fe1 C6 120.9(4) . . ?
C10 Fe1 C9 40.7(3) . . ?
C7 Fe1 C9 67.7(4) . . ?
C1 Fe1 C9 110.3(4) . . ?
C4 Fe1 C9 154.6(4) . . ?
C5 Fe1 C9 121.4(4) . . ?
C3 Fe1 C9 163.9(4) . . ?
C2 Fe1 C9 127.7(4) . . ?
C6 Fe1 C9 69.4(4) . . ?
C10 Fe1 C8 67.5(3) . . ?
C7 Fe1 C8 40.2(4) . . ?
C1 Fe1 C8 126.7(4) . . ?
C4 Fe1 C8 119.7(4) . . ?
C5 Fe1 C8 108.0(4) . . ?
C3 Fe1 C8 154.2(5) . . ?
C2 Fe1 C8 163.8(5) . . ?
C6 Fe1 C8 68.6(4) . . ?
C9 Fe1 C8 39.9(3) . . ?
C11 Fe2 C14 93.9(4) . . ?
C11 Fe2 C13 86.6(4) . . ?
C14 Fe2 C13 39.1(4) . . ?
C11 Fe2 C15 131.0(4) . . ?
C14 Fe2 C15 39.0(4) . . ?
C13 Fe2 C15 64.6(4) . . ?
C11 Fe2 C12 116.0(4) . . ?
C14 Fe2 C12 64.2(5) . . ?
C13 Fe2 C12 37.8(4) . . ?
C15 Fe2 C12 63.4(4) . . ?
C11 Fe2 C16 151.2(4) . . ?
C14 Fe2 C16 64.9(4) . . ?
C13 Fe2 C16 64.6(4) . . ?
C15 Fe2 C16 37.9(4) . . ?
C12 Fe2 C16 38.3(4) . . ?
C11 Fe2 S1 92.6(3) . . ?
C14 Fe2 S1 152.7(4) . . ?
C13 Fe2 S1 115.1(3) . . ?
C15 Fe2 S1 134.7(4) . . ?
C12 Fe2 S1 89.2(3) . . ?
C16 Fe2 S1 98.4(3) . . ?
C11 Fe2 S2 93.3(3) . . ?
C14 Fe2 S2 102.7(4) . . ?
C13 Fe2 S2 141.6(3) . . ?
C15 Fe2 S2 87.7(3) . . ?
C12 Fe2 S2 147.8(3) . . ?
C16 Fe2 S2 109.7(3) . . ?
S1 Fe2 S2 103.30(9) . . ?
C11 Fe2 Fe3 109.8(3) . . ?
C14 Fe2 Fe3 145.8(3) . . ?
C13 Fe2 Fe3 159.0(3) . . ?
C15 Fe2 Fe3 109.5(3) . . ?
C12 Fe2 Fe3 121.2(3) . . ?
C16 Fe2 Fe3 98.1(3) . . ?
S1 Fe2 Fe3 53.25(7) . . ?
S2 Fe2 Fe3 53.12(7) . . ?
C26 Fe3 C25 97.5(4) . . ?
C26 Fe3 C24 84.1(4) . . ?
C25 Fe3 C24 39.2(4) . . ?
C26 Fe3 C23 109.6(4) . . ?
C25 Fe3 C23 65.0(4) . . ?
C24 Fe3 C23 38.4(4) . . ?
C26 Fe3 C21 136.1(4) . . ?
C25 Fe3 C21 39.3(4) . . ?
C24 Fe3 C21 65.6(4) . . ?
C23 Fe3 C21 65.3(4) . . ?
C26 Fe3 C22 147.0(4) . . ?
C25 Fe3 C22 65.1(4) . . ?
C24 Fe3 C22 64.5(4) . . ?
C23 Fe3 C22 38.4(4) . . ?
C21 Fe3 C22 39.0(4) . . ?
C26 Fe3 S2 92.5(3) . . ?
C25 Fe3 S2 154.7(3) . . ?
C24 Fe3 S2 119.8(3) . . ?
C23 Fe3 S2 89.7(3) . . ?
C21 Fe3 S2 129.6(3) . . ?
C22 Fe3 S2 94.5(3) . . ?
C26 Fe3 S1 94.4(3) . . ?
C25 Fe3 S1 98.9(3) . . ?
C24 Fe3 S1 136.7(3) . . ?
C23 Fe3 S1 152.2(3) . . ?
C21 Fe3 S1 87.8(3) . . ?
C22 Fe3 S1 115.1(3) . . ?
S2 Fe3 S1 103.48(9) . . ?
C26 Fe3 Fe2 110.7(3) . . ?
C25 Fe3 Fe2 140.5(3) . . ?
C24 Fe3 Fe2 163.0(3) . . ?
C23 Fe3 Fe2 125.3(3) . . ?
C21 Fe3 Fe2 105.5(3) . . ?
C22 Fe3 Fe2 99.2(3) . . ?
S2 Fe3 Fe2 53.42(7) . . ?
S1 Fe3 Fe2 53.14(6) . . ?
C35 Fe4 C27 158.5(14) . . ?
C35 Fe4 C30 126.5(9) . . ?
C27 Fe4 C30 67.1(10) . . ?
C35 Fe4 C32 67.8(10) . . ?
C27 Fe4 C32 121.7(10) . . ?
C30 Fe4 C32 122.5(12) . . ?
C35 Fe4 C29 111.1(10) . . ?
C27 Fe4 C29 68.8(9) . . ?
C30 Fe4 C29 36.8(10) . . ?
C32 Fe4 C29 155.3(12) . . ?
C35 Fe4 C33 63.6(9) . . ?
C27 Fe4 C33 111.2(9) . . ?
C30 Fe4 C33 156.5(12) . . ?
C32 Fe4 C33 36.6(9) . . ?
C29 Fe4 C33 166.6(12) . . ?
C35 Fe4 C28 123.2(12) . . ?
C27 Fe4 C28 41.4(12) . . ?
C30 Fe4 C28 68.0(11) . . ?
C32 Fe4 C28 158.6(10) . . ?
C29 Fe4 C28 43.4(10) . . ?
C33 Fe4 C28 127.5(11) . . ?
C35 Fe4 C31 159.7(12) . . ?
C27 Fe4 C31 41.5(11) . . ?
C30 Fe4 C31 41.1(8) . . ?
C32 Fe4 C31 104.0(10) . . ?
C29 Fe4 C31 68.1(10) . . ?
C33 Fe4 C31 121.5(9) . . ?
C28 Fe4 C31 71.2(11) . . ?
C35 Fe4 C34 35.3(8) . . ?
C27 Fe4 C34 128.1(11) . . ?
C30 Fe4 C34 160.9(9) . . ?
C32 Fe4 C34 62.5(11) . . ?
C29 Fe4 C34 131.5(11) . . ?
C33 Fe4 C34 37.3(9) . . ?
C28 Fe4 C34 114.3(11) . . ?
C31 Fe4 C34 157.7(9) . . ?
C35 Fe4 C36 40.6(10) . . ?
C27 Fe4 C36 159.8(13) . . ?
C30 Fe4 C36 105.0(10) . . ?
C32 Fe4 C36 45.4(9) . . ?
C29 Fe4 C36 116.8(9) . . ?
C33 Fe4 C36 68.2(9) . . ?
C28 Fe4 C36 155.0(11) . . ?
C31 Fe4 C36 120.3(11) . . ?
C34 Fe4 C36 64.4(11) . . ?
C33' Fe4' C32' 40.0(16) . . ?
C33' Fe4' C29' 124.1(15) . . ?
C32' Fe4' C29' 163.9(16) . . ?
C33' Fe4' C28' 105.4(17) . . ?
C32' Fe4' C28' 132.5(17) . . ?
C29' Fe4' C28' 43.3(15) . . ?
C33' Fe4' C27' 122.5(16) . . ?
C32' Fe4' C27' 116.1(16) . . ?
C29' Fe4' C27' 72.7(13) . . ?
C28' Fe4' C27' 45.7(15) . . ?
C33' Fe4' C31' 156.6(14) . . ?
C32' Fe4' C31' 124.5(15) . . ?
C29' Fe4' C31' 71.1(13) . . ?
C28' Fe4' C31' 72.9(14) . . ?
C27' Fe4' C31' 40.0(13) . . ?
C33' Fe4' C36' 69.4(15) . . ?
C32' Fe4' C36' 36.8(14) . . ?
C29' Fe4' C36' 149.4(12) . . ?
C28' Fe4' C36' 167.1(15) . . ?
C27' Fe4' C36' 126.3(13) . . ?
C31' Fe4' C36' 107.0(13) . . ?
C33' Fe4' C35' 65.5(14) . . ?
C32' Fe4' C35' 58.3(15) . . ?
C29' Fe4' C35' 117.3(12) . . ?
C28' Fe4' C35' 151.3(14) . . ?
C27' Fe4' C35' 162.4(13) . . ?
C31' Fe4' C35' 126.6(12) . . ?
C36' Fe4' C35' 38.4(11) . . ?
C33' Fe4' C30' 161.3(13) . . ?
C32' Fe4' C30' 151.9(15) . . ?
C29' Fe4' C30' 42.1(12) . . ?
C28' Fe4' C30' 72.6(14) . . ?
C27' Fe4' C30' 70.0(14) . . ?
C31' Fe4' C30' 41.6(11) . . ?
C36' Fe4' C30' 116.2(13) . . ?
C35' Fe4' C30' 107.0(13) . . ?
C33' Fe4' C34' 39.8(14) . . ?
C32' Fe4' C34' 61.6(15) . . ?
C29' Fe4' C34' 104.8(13) . . ?
C28' Fe4' C34' 117.2(14) . . ?
C27' Fe4' C34' 157.5(15) . . ?
C31' Fe4' C34' 161.6(12) . . ?
C36' Fe4' C34' 66.9(12) . . ?
C35' Fe4' C34' 38.3(11) . . ?
C30' Fe4' C34' 123.7(12) . . ?
C11 N1 C10 172.0(9) . . ?
C26 N2 C27 173.4(14) . . ?
C26 N2 C27' 156.1(15) . . ?

_refine_diff_density_max         1.096
_refine_diff_density_min         -1.967
_refine_diff_density_rms         0.148

####################################################################### 
# 
# 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_FcNC2
_database_code_depnum_ccdc_archive 'CCDC 1994821'
loop_
_audit_author_name
_audit_author_address
'Ting-Shen Kuo'
;National Taiwan Normal University
Taiwan
;
_audit_update_record             
;
2020-09-06 deposited with the CCDC.	2020-09-28 downloaded from the CCDC.
;
_audit_creation_date             2020-05-18
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1.25(C9.6 H8 Fe0.8 N1.6), 0.5(O2)'
_chemical_formula_sum            'C12 H8 Fe N2 O'
_chemical_formula_weight         252.05
_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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   9.076(5)
_cell_length_b                   8.347(4)
_cell_length_c                   13.309(9)
_cell_angle_alpha                90
_cell_angle_beta                 108.19(2)
_cell_angle_gamma                90
_cell_volume                     957.8(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9064
_cell_measurement_temperature    199.99
_cell_measurement_theta_max      25.040
_cell_measurement_theta_min      2.296
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.886
_exptl_absorpt_coefficient_mu    1.547
_exptl_absorpt_correction_T_max  0.9543
_exptl_absorpt_correction_T_min  0.7038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3616
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.038
_diffrn_reflns_theta_max         25.038
_diffrn_reflns_theta_min         3.222
_diffrn_ambient_temperature      199.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                694
_reflns_number_total             843
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         843
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0736
_refine_ls_restrained_S_all      1.196
_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)+(0.0906P)²+11.2372P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1978
_refine_ls_wR_factor_ref         0.2183
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C5'-C1'
 1.4 with sigma of 0.02
 C1'-C2'
 1.45 with sigma of 0.02
 C2'-C3'
 1.4 with sigma of 0.02
 C3'-C4'
 1.45 with sigma of 0.02
 C5'-N1'
 1.4 with sigma of 0.02
 N1'-C6'
 1.16 with sigma of 0.02
 C5'-C4'
 1.42 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N1) = Uanis(N1')
Uanis(C6) = Uanis(C6')
Uanis(C1) = Uanis(C4)
Uanis(C3') = Uanis(C4') = Uanis(C5') = Uanis(C1') = Uanis(C2') = Uanis(C1)
4. Others
 Fixed Sof: C1(0.8) H1(0.8) C2(0.8) H2(0.8) C3(0.8) H3(0.8) C4(0.8) H4(0.8)
 C5(0.8) C6(0.8) H6(0.8) N1(0.8) C1'(0.2) H1'(0.2) C2'(0.2) H2'(0.2) C3'(0.2)
 H3'(0.2) C4'(0.2) H4'(0.2) C5'(0.2) C6'(0.2) H6'(0.2) N1'(0.2) Fe1(0.4)
 Fe2(0.1) O1(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C1'(H1'), C2'(H2'), C3'(H3'), C4'(H4')
5.b :
 C6(H6), C6'(H6')
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.4806(12) 0.7726(10) 0.5954(8) 0.0198(14) Uani 0.8 1 d . . P A 1
H1 H 0.5628 0.7391 0.5702 0.024 Uiso 0.8 1 calc R U P A 1
C2 C 0.4355(10) 0.9365(10) 0.6084(6) 0.0254(18) Uani 0.8 1 d . . P A 1
H2 H 0.4824 1.0302 0.5916 0.030 Uiso 0.8 1 calc R U P A 1
C3 C 0.3112(9) 0.9334(10) 0.6498(6) 0.0240(18) Uani 0.8 1 d . . P A 1
H3 H 0.2611 1.0252 0.6661 0.029 Uiso 0.8 1 calc R U P A 1
C4 C 0.2711(12) 0.7697(9) 0.6640(8) 0.0198(14) Uani 0.8 1 d . . P A 1
H4 H 0.1919 0.7332 0.6912 0.024 Uiso 0.8 1 calc R U P A 1
C5 C 0.3770(8) 0.6724(9) 0.6280(6) 0.0201(17) Uani 0.8 1 d . . P A 1
C6 C 0.3772(10) 0.3667(10) 0.6255(7) 0.031(2) Uani 0.8 1 d . . P A 1
H6 H 0.3769 0.2529 0.6242 0.037 Uiso 0.8 1 calc R U P A 1
N1 N 0.3775(8) 0.5060(8) 0.6271(5) 0.0191(14) Uani 0.8 1 d . . P A 1
C1' C 0.278(5) 0.727(3) 0.651(4) 0.0198(14) Uani 0.2 1 d D . P B 2
H1' H 0.1958 0.7625 0.6747 0.024 Uiso 0.2 1 calc R U P B 2
C2' C 0.314(3) 0.558(3) 0.640(2) 0.0198(14) Uani 0.2 1 d D . P B 2
H2' H 0.2643 0.4664 0.6573 0.024 Uiso 0.2 1 calc R U P B 2
C3' C 0.438(3) 0.562(3) 0.600(2) 0.0198(14) Uani 0.2 1 d D . P B 2
H3' H 0.4912 0.4712 0.5863 0.024 Uiso 0.2 1 calc R U P B 2
C4' C 0.473(5) 0.728(3) 0.582(4) 0.0198(14) Uani 0.2 1 d D . P B 2
H4' H 0.5472 0.7630 0.5501 0.024 Uiso 0.2 1 calc R U P B 2
C5' C 0.379(3) 0.829(3) 0.622(2) 0.0198(14) Uani 0.2 1 d D . P B 2
C6' C 0.377(4) 1.131(3) 0.622(3) 0.031(2) Uani 0.2 1 d D . P B 2
H6' H 0.3798 1.2451 0.6198 0.037 Uiso 0.2 1 calc R U P B 2
N1' N 0.373(3) 0.993(3) 0.625(2) 0.0191(14) Uani 0.2 1 d D . P B 2
Fe1 Fe 0.5000 0.8142(2) 0.7500 0.0238(6) Uani 0.8 2 d S T P A 1
Fe2 Fe 0.5000 0.6827(11) 0.7500 0.053(2) Uani 0.2 2 d S T P B 2
O1 O 0.2492(9) 0.6869(9) 0.4924(7) 0.0217(18) Uani 0.5 1 d . . P C 3


_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 0.9500 . ?
C1 C2 1.454(12) . ?
C1 C5 1.423(12) . ?
C1 Fe1 2.040(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.402(13) . ?
C2 Fe1 2.061(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.442(12) . ?
C3 Fe1 2.068(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.450(11) . ?
C4 Fe1 2.069(10) . ?
C5 N1 1.389(10) . ?
C5 Fe1 2.038(7) . ?
C6 H6 0.9500 . ?
C6 N1 1.163(11) . ?
C1' H1' 0.9500 . ?
C1' C2' 1.46(2) . ?
C1' C5' 1.39(2) . ?
C1' Fe2 2.07(5) . ?
C2' H2' 0.9500 . ?
C2' C3' 1.386(19) . ?
C2' Fe2 2.13(3) . ?
C3' H3' 0.9500 . ?
C3' C4' 1.46(2) . ?
C3' Fe2 2.15(3) . ?
C4' H4' 0.9500 . ?
C4' C5' 1.41(2) . ?
C4' Fe2 2.20(4) . ?
C5' N1' 1.374(18) . ?
C5' Fe2 2.11(3) . ?
C6' H6' 0.9500 . ?
C6' N1' 1.158(19) . ?
Fe1 C1 2.040(10) 2_656 ?
Fe1 C2 2.062(8) 2_656 ?
Fe1 C3 2.068(8) 2_656 ?
Fe1 C4 2.069(10) 2_656 ?
Fe1 C5 2.038(7) 2_656 ?
Fe2 C1' 2.07(5) 2_656 ?
Fe2 C2' 2.13(3) 2_656 ?
Fe2 C3' 2.15(3) 2_656 ?
Fe2 C4' 2.20(4) 2_656 ?
Fe2 C5' 2.11(3) 2_656 ?
O1 O1 1.072(16) 7_566 ?

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
C2 C1 H1 126.9 . . ?
C2 C1 Fe1 70.0(5) . . ?
C5 C1 H1 126.9 . . ?
C5 C1 C2 106.2(8) . . ?
C5 C1 Fe1 69.5(5) . . ?
Fe1 C1 H1 125.2 . . ?
C1 C2 H2 125.7 . . ?
C1 C2 Fe1 68.4(5) . . ?
C3 C2 C1 108.7(7) . . ?
C3 C2 H2 125.7 . . ?
C3 C2 Fe1 70.4(5) . . ?
Fe1 C2 H2 127.1 . . ?
C2 C3 H3 125.2 . . ?
C2 C3 C4 109.6(7) . . ?
C2 C3 Fe1 69.9(5) . . ?
C4 C3 H3 125.2 . . ?
C4 C3 Fe1 69.6(5) . . ?
Fe1 C3 H3 126.9 . . ?
C3 C4 H4 127.3 . . ?
C3 C4 C5 105.5(7) . . ?
C3 C4 Fe1 69.6(5) . . ?
C5 C4 H4 127.3 . . ?
C5 C4 Fe1 68.2(5) . . ?
Fe1 C4 H4 126.5 . . ?
C1 C5 C4 110.0(7) . . ?
C1 C5 Fe1 69.6(5) . . ?
C4 C5 Fe1 70.5(5) . . ?
N1 C5 C1 125.5(7) . . ?
N1 C5 C4 124.5(7) . . ?
N1 C5 Fe1 125.8(5) . . ?
N1 C6 H6 180.0 . . ?
C6 N1 C5 179.4(9) . . ?
C2' C1' H1' 123.8 . . ?
C2' C1' Fe2 72(2) . . ?
C5' C1' H1' 123.8 . . ?
C5' C1' C2' 112(3) . . ?
C5' C1' Fe2 72(2) . . ?
Fe2 C1' H1' 123.7 . . ?
C1' C2' H2' 128.0 . . ?
C1' C2' Fe2 67(2) . . ?
C3' C2' C1' 104(3) . . ?
C3' C2' H2' 128.0 . . ?
C3' C2' Fe2 71.8(17) . . ?
Fe2 C2' H2' 124.5 . . ?
C2' C3' H3' 125.3 . . ?
C2' C3' C4' 109(3) . . ?
C2' C3' Fe2 70.3(17) . . ?
C4' C3' H3' 125.3 . . ?
C4' C3' Fe2 72(2) . . ?
Fe2 C3' H3' 123.6 . . ?
C3' C4' H4' 125.8 . . ?
C3' C4' Fe2 68(2) . . ?
C5' C4' C3' 108(2) . . ?
C5' C4' H4' 125.8 . . ?
C5' C4' Fe2 67.3(19) . . ?
Fe2 C4' H4' 130.0 . . ?
C1' C5' C4' 106(2) . . ?
C1' C5' Fe2 69(2) . . ?
C4' C5' Fe2 75(2) . . ?
N1' C5' C1' 125(2) . . ?
N1' C5' C4' 130(3) . . ?
N1' C5' Fe2 125(2) . . ?
N1' C6' H6' 180.0 . . ?
C6' N1' C5' 174(4) . . ?
C1 Fe1 C1 160.4(5) . 2_656 ?
C1 Fe1 C2 156.5(4) . 2_656 ?
C1 Fe1 C2 156.5(4) 2_656 . ?
C1 Fe1 C2 41.5(3) . . ?
C1 Fe1 C2 41.5(3) 2_656 2_656 ?
C1 Fe1 C3 68.8(4) . . ?
C1 Fe1 C3 121.7(3) 2_656 . ?
C1 Fe1 C3 68.8(4) 2_656 2_656 ?
C1 Fe1 C3 121.7(3) . 2_656 ?
C1 Fe1 C4 106.4(4) 2_656 . ?
C1 Fe1 C4 69.9(4) . . ?
C1 Fe1 C4 69.9(4) 2_656 2_656 ?
C1 Fe1 C4 106.4(4) . 2_656 ?
C2 Fe1 C2 120.6(5) . 2_656 ?
C2 Fe1 C3 107.0(3) 2_656 . ?
C2 Fe1 C3 107.0(3) . 2_656 ?
C2 Fe1 C3 39.7(4) . . ?
C2 Fe1 C3 39.7(4) 2_656 2_656 ?
C2 Fe1 C4 123.0(3) . 2_656 ?
C2 Fe1 C4 68.5(4) 2_656 2_656 ?
C2 Fe1 C4 68.5(4) . . ?
C2 Fe1 C4 123.0(3) 2_656 . ?
C3 Fe1 C3 122.5(5) . 2_656 ?
C3 Fe1 C4 40.8(3) 2_656 2_656 ?
C3 Fe1 C4 158.4(3) . 2_656 ?
C3 Fe1 C4 158.4(3) 2_656 . ?
C3 Fe1 C4 40.8(3) . . ?
C4 Fe1 C4 159.3(5) 2_656 . ?
C5 Fe1 C1 40.9(3) 2_656 2_656 ?
C5 Fe1 C1 40.9(3) . . ?
C5 Fe1 C1 124.0(4) . 2_656 ?
C5 Fe1 C1 124.0(3) 2_656 . ?
C5 Fe1 C2 160.9(3) 2_656 . ?
C5 Fe1 C2 68.3(3) 2_656 2_656 ?
C5 Fe1 C2 68.3(3) . . ?
C5 Fe1 C2 160.9(3) . 2_656 ?
C5 Fe1 C3 68.2(3) 2_656 2_656 ?
C5 Fe1 C3 68.2(3) . . ?
C5 Fe1 C3 158.5(3) . 2_656 ?
C5 Fe1 C3 158.5(3) 2_656 . ?
C5 Fe1 C4 41.3(3) 2_656 2_656 ?
C5 Fe1 C4 41.3(3) . . ?
C5 Fe1 C4 122.8(3) 2_656 . ?
C5 Fe1 C4 122.8(3) . 2_656 ?
C5 Fe1 C5 109.0(4) 2_656 . ?
C1' Fe2 C1' 159.5(15) . 2_656 ?
C1' Fe2 C2' 40.8(7) 2_656 2_656 ?
C1' Fe2 C2' 158.7(13) 2_656 . ?
C1' Fe2 C2' 158.7(13) . 2_656 ?
C1' Fe2 C2' 40.8(7) . . ?
C1' Fe2 C3' 126.8(12) . 2_656 ?
C1' Fe2 C3' 126.8(12) 2_656 . ?
C1' Fe2 C3' 64.4(12) 2_656 2_656 ?
C1' Fe2 C3' 64.4(12) . . ?
C1' Fe2 C4' 113.3(15) . 2_656 ?
C1' Fe2 C4' 62.8(15) 2_656 2_656 ?
C1' Fe2 C4' 62.8(15) . . ?
C1' Fe2 C4' 113.3(15) 2_656 . ?
C1' Fe2 C5' 38.8(7) . . ?
C1' Fe2 C5' 125.0(11) . 2_656 ?
C1' Fe2 C5' 125.0(11) 2_656 . ?
C1' Fe2 C5' 38.8(7) 2_656 2_656 ?
C2' Fe2 C2' 121.3(16) . 2_656 ?
C2' Fe2 C3' 37.9(6) . . ?
C2' Fe2 C3' 37.9(6) 2_656 2_656 ?
C2' Fe2 C3' 109.3(11) . 2_656 ?
C2' Fe2 C3' 109.3(10) 2_656 . ?
C2' Fe2 C4' 64.9(11) 2_656 2_656 ?
C2' Fe2 C4' 64.9(11) . . ?
C2' Fe2 C4' 126.4(12) . 2_656 ?
C2' Fe2 C4' 126.4(12) 2_656 . ?
C3' Fe2 C3' 124.1(15) 2_656 . ?
C3' Fe2 C4' 39.2(7) 2_656 2_656 ?
C3' Fe2 C4' 159.6(12) 2_656 . ?
C3' Fe2 C4' 159.6(12) . 2_656 ?
C3' Fe2 C4' 39.2(7) . . ?
C4' Fe2 C4' 160.0(14) 2_656 . ?
C5' Fe2 C2' 68.0(10) . . ?
C5' Fe2 C2' 160.3(10) . 2_656 ?
C5' Fe2 C2' 68.0(10) 2_656 2_656 ?
C5' Fe2 C2' 160.3(10) 2_656 . ?
C5' Fe2 C3' 66.3(10) . . ?
C5' Fe2 C3' 66.3(10) 2_656 2_656 ?
C5' Fe2 C3' 160.7(10) . 2_656 ?
C5' Fe2 C3' 160.7(10) 2_656 . ?
C5' Fe2 C4' 38.1(7) 2_656 2_656 ?
C5' Fe2 C4' 125.9(11) . 2_656 ?
C5' Fe2 C4' 125.9(11) 2_656 . ?
C5' Fe2 C4' 38.1(7) . . ?
C5' Fe2 C5' 109.4(14) . 2_656 ?

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 C2 C3 C4 -0.6(9) . . . . ?
C1 C2 C3 Fe1 57.8(6) . . . . ?
C2 C1 C5 C4 -1.7(11) . . . . ?
C2 C1 C5 N1 179.1(7) . . . . ?
C2 C1 C5 Fe1 -60.8(6) . . . . ?
C2 C3 C4 C5 -0.5(10) . . . . ?
C2 C3 C4 Fe1 58.6(6) . . . . ?
C3 C4 C5 C1 1.4(11) . . . . ?
C3 C4 C5 N1 -179.4(7) . . . . ?
C3 C4 C5 Fe1 59.9(6) . . . . ?
C5 C1 C2 C3 1.4(10) . . . . ?
C5 C1 C2 Fe1 60.4(6) . . . . ?
C1' C2' C3' C4' -2(4) . . . . ?
C1' C2' C3' Fe2 60(3) . . . . ?
C2' C1' C5' C4' 5(5) . . . . ?
C2' C1' C5' N1' -179(3) . . . . ?
C2' C1' C5' Fe2 -61(3) . . . . ?
C2' C3' C4' C5' 5(4) . . . . ?
C2' C3' C4' Fe2 61(2) . . . . ?
C3' C4' C5' C1' -6(5) . . . . ?
C3' C4' C5' N1' 178(3) . . . . ?
C3' C4' C5' Fe2 56(3) . . . . ?
C5' C1' C2' C3' -2(4) . . . . ?
C5' C1' C2' Fe2 61(3) . . . . ?
Fe1 C1 C2 C3 -59.0(6) . . . . ?
Fe1 C1 C5 C4 59.1(7) . . . . ?
Fe1 C1 C5 N1 -120.1(8) . . . . ?
Fe1 C2 C3 C4 -58.4(6) . . . . ?
Fe1 C3 C4 C5 -59.0(6) . . . . ?
Fe1 C4 C5 C1 -58.6(7) . . . . ?
Fe1 C4 C5 N1 120.6(7) . . . . ?
Fe2 C1' C2' C3' -63(2) . . . . ?
Fe2 C1' C5' C4' 66(3) . . . . ?
Fe2 C1' C5' N1' -118(3) . . . . ?
Fe2 C2' C3' C4' -62(3) . . . . ?
Fe2 C3' C4' C5' -55(3) . . . . ?
Fe2 C4' C5' C1' -62(3) . . . . ?
Fe2 C4' C5' N1' 122(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3'[BF4]2
_database_code_depnum_ccdc_archive 'CCDC 1964543'
loop_
_audit_author_name
_audit_author_address
'Ting-Shen Kuo'
;National Taiwan Normal University
Taiwan
;
_audit_update_record             
;
2020-09-06 deposited with the CCDC.	2020-09-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H32 B2 F8 Fe3 N2 S2'
_chemical_formula_sum            'C28 H32 B2 F8 Fe3 N2 S2'
_chemical_formula_weight         801.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

loop_
_symmetry_equiv_pos_as_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                   10.1086(3)
_cell_length_b                   10.8254(3)
_cell_length_c                   28.7588(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.8810(10)
_cell_angle_gamma                90.00
_cell_volume                     3135.65(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9904
_cell_measurement_theta_min      2.358
_cell_measurement_theta_max      25.019

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1624
_exptl_absorpt_coefficient_mu    1.574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7038
_exptl_absorpt_correction_T_max  0.9543
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            50107
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         25.08
_reflns_number_total             5535
_reflns_number_gt                4800
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2005)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0547P)²+15.7266P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5535
_refine_ls_number_parameters     394
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1312
_refine_ls_wR_factor_gt          0.1222
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9531(4) 0.4293(4) 0.58634(14) 0.0241(9) Uani 1 1 d . . .
C2 C 0.8044(4) 0.3663(4) 0.67812(14) 0.0248(9) Uani 1 1 d . . .
C3 C 1.1544(5) 0.7024(5) 0.64657(17) 0.0414(12) Uani 1 1 d . . .
H3 H 1.1552 0.7474 0.6770 0.050 Uiso 1 1 calc R . .
C4 C 1.2337(5) 0.6000(5) 0.6372(2) 0.0447(13) Uani 1 1 d . . .
H4 H 1.3021 0.5607 0.6596 0.054 Uiso 1 1 calc R . .
C5 C 1.2016(5) 0.5633(5) 0.59085(19) 0.0418(12) Uani 1 1 d . . .
H5 H 1.2456 0.4957 0.5742 0.050 Uiso 1 1 calc R . .
C6 C 1.1040(5) 0.6448(5) 0.57078(16) 0.0374(11) Uani 1 1 d . . .
H6 H 1.0656 0.6438 0.5376 0.045 Uiso 1 1 calc R . .
C7 C 1.0766(5) 0.7332(4) 0.60479(18) 0.0357(11) Uani 1 1 d . . .
C8 C 0.9883(7) 0.8426(5) 0.5969(3) 0.071(2) Uani 1 1 d . . .
H8A H 0.9857 0.8886 0.6262 0.107 Uiso 1 1 calc R . .
H8B H 0.8985 0.8151 0.5862 0.107 Uiso 1 1 calc R . .
H8C H 1.0226 0.8962 0.5732 0.107 Uiso 1 1 calc R . .
C9 C 0.6957(4) 0.5506(5) 0.60237(16) 0.0334(10) Uani 1 1 d . . .
H9A H 0.7072 0.5721 0.5695 0.040 Uiso 1 1 calc R . .
H9B H 0.6945 0.4595 0.6051 0.040 Uiso 1 1 calc R . .
C10 C 0.5665(5) 0.6030(6) 0.6161(2) 0.0560(15) Uani 1 1 d . . .
H10A H 0.4928 0.5687 0.5958 0.084 Uiso 1 1 calc R . .
H10B H 0.5675 0.6931 0.6129 0.084 Uiso 1 1 calc R . .
H10C H 0.5552 0.5811 0.6486 0.084 Uiso 1 1 calc R . .
C11 C 1.0653(5) 0.2441(4) 0.66238(17) 0.0358(11) Uani 1 1 d . . .
H11A H 1.0355 0.1941 0.6884 0.043 Uiso 1 1 calc R . .
H11B H 0.9981 0.2368 0.6354 0.043 Uiso 1 1 calc R . .
C12 C 1.1996(6) 0.1979(6) 0.6491(2) 0.0546(15) Uani 1 1 d . . .
H12A H 1.1922 0.1109 0.6398 0.082 Uiso 1 1 calc R . .
H12B H 1.2655 0.2061 0.6760 0.082 Uiso 1 1 calc R . .
H12C H 1.2275 0.2471 0.6231 0.082 Uiso 1 1 calc R . .
C13 C 0.8304(5) 0.4796(5) 0.76652(15) 0.0362(11) Uani 1 1 d . . .
H13 H 0.7668 0.4145 0.7751 0.043 Uiso 1 1 calc R . .
C14 C 0.7948(5) 0.5950(5) 0.74696(17) 0.0401(12) Uani 1 1 d . . .
H14 H 0.7023 0.6268 0.7401 0.048 Uiso 1 1 calc R . .
C15 C 0.9136(6) 0.6614(5) 0.74108(17) 0.0428(12) Uani 1 1 d . . .
H15 H 0.9198 0.7476 0.7290 0.051 Uiso 1 1 calc R . .
C16 C 1.0200(5) 0.5855(5) 0.75671(16) 0.0425(13) Uani 1 1 d . . .
H16 H 1.1160 0.6080 0.7569 0.051 Uiso 1 1 calc R . .
C17 C 0.9698(5) 0.4710(5) 0.77287(15) 0.0358(11) Uani 1 1 d . . .
C18 C 1.0474(6) 0.3668(6) 0.79496(19) 0.0581(16) Uani 1 1 d . . .
H18A H 1.1424 0.3850 0.7953 0.087 Uiso 1 1 calc R . .
H18B H 1.0272 0.2910 0.7771 0.087 Uiso 1 1 calc R . .
H18C H 1.0236 0.3557 0.8270 0.087 Uiso 1 1 calc R . .
C19 C 0.6802(4) 0.1880(4) 0.63694(14) 0.0276(9) Uani 1 1 d . . .
C20 C 0.7337(5) 0.0674(4) 0.63097(15) 0.0320(10) Uani 1 1 d . . .
H20 H 0.8222 0.0359 0.6440 0.038 Uiso 1 1 calc R . .
C21 C 0.6340(6) 0.0005(5) 0.60330(17) 0.0413(12) Uani 1 1 d . . .
H21 H 0.6413 -0.0871 0.5928 0.050 Uiso 1 1 calc R . .
C22 C 0.5241(5) 0.0786(5) 0.59294(17) 0.0429(12) Uani 1 1 d . . .
H22 H 0.4407 0.0555 0.5737 0.051 Uiso 1 1 calc R . .
C23 C 0.5511(4) 0.1960(5) 0.61361(16) 0.0344(10) Uani 1 1 d . . .
H23 H 0.4910 0.2695 0.6122 0.041 Uiso 1 1 calc R . .
C24 C 0.8552(5) 0.1446(4) 0.53079(16) 0.0350(10) Uani 1 1 d . . .
H24 H 0.9422 0.1052 0.5411 0.042 Uiso 1 1 calc R . .
C25 C 0.7455(6) 0.0878(5) 0.50516(16) 0.0439(13) Uani 1 1 d . . .
H25 H 0.7412 -0.0003 0.4946 0.053 Uiso 1 1 calc R . .
C26 C 0.6422(6) 0.1759(5) 0.49752(16) 0.0438(12) Uani 1 1 d . . .
H26 H 0.5531 0.1602 0.4807 0.053 Uiso 1 1 calc R . .
C27 C 0.6852(5) 0.2896(5) 0.51825(15) 0.0363(11) Uani 1 1 d . . .
H27 H 0.6339 0.3685 0.5182 0.044 Uiso 1 1 calc R . .
C28 C 0.8175(4) 0.2690(4) 0.53872(14) 0.0295(9) Uani 1 1 d . . .
B1 B 0.4355(6) 0.4646(6) 0.7508(2) 0.0374(12) Uani 1 1 d . . .
B2 B 0.2578(7) 0.2841(6) 0.51146(19) 0.0457(15) Uani 1 1 d . . .
F1 F 0.3621(5) 0.5683(4) 0.74405(15) 0.0877(14) Uani 1 1 d . . .
F2 F 0.4918(6) 0.4325(5) 0.71127(15) 0.1032(16) Uani 1 1 d . . .
F3 F 0.5303(4) 0.4696(4) 0.78805(14) 0.0762(12) Uani 1 1 d . . .
F4 F 0.3542(4) 0.3661(4) 0.75893(17) 0.0892(14) Uani 1 1 d . . .
F5 F 0.1940(5) 0.1928(5) 0.53571(15) 0.0920(10) Uani 1 1 d . . .
F6 F 0.1656(5) 0.3724(4) 0.49726(15) 0.0920(10) Uani 1 1 d . . .
F7 F 0.3112(4) 0.2307(4) 0.47402(14) 0.0816(9) Uani 1 1 d . . .
F8 F 0.3520(4) 0.3374(4) 0.54145(15) 0.0816(9) Uani 1 1 d . . .
Fe1 Fe 1.03232(5) 0.54569(6) 0.625829(19) 0.02222(16) Uani 1 1 d . . .
Fe2 Fe 0.90537(6) 0.49828(6) 0.70072(2) 0.02373(17) Uani 1 1 d . . .
Fe3 Fe 0.69013(6) 0.15250(6) 0.56776(2) 0.02866(18) Uani 1 1 d . . .
N1 N 0.8961(4) 0.3563(3) 0.56288(12) 0.0280(8) Uani 1 1 d . . .
N2 N 0.7456(3) 0.2833(3) 0.66150(12) 0.0265(8) Uani 1 1 d . . .
S1 S 0.83387(10) 0.61338(10) 0.64031(4) 0.0274(2) Uani 1 1 d . . .
S2 S 1.08461(10) 0.40533(11) 0.68005(4) 0.0279(2) 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 N1 1.160(6) . ?
C1 Fe1 1.834(4) . ?
C2 N2 1.158(5) . ?
C2 Fe2 1.842(4) . ?
C3 C4 1.408(8) . ?
C3 C7 1.419(7) . ?
C3 Fe1 2.152(5) . ?
C3 H3 1.0000 . ?
C4 C5 1.402(8) . ?
C4 Fe1 2.117(5) . ?
C4 H4 1.0000 . ?
C5 C6 1.410(8) . ?
C5 Fe1 2.066(4) . ?
C5 H5 1.0000 . ?
C6 C7 1.412(7) . ?
C6 Fe1 2.092(4) . ?
C6 H6 1.0000 . ?
C7 C8 1.489(8) . ?
C7 Fe1 2.175(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.507(7) . ?
C9 S1 1.828(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.526(7) . ?
C11 S2 1.824(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.405(7) . ?
C13 C17 1.409(7) . ?
C13 Fe2 2.107(4) . ?
C13 H13 1.0000 . ?
C14 C15 1.421(8) . ?
C14 Fe2 2.090(5) . ?
C14 H14 1.0000 . ?
C15 C16 1.397(8) . ?
C15 Fe2 2.110(5) . ?
C15 H15 1.0000 . ?
C16 C17 1.432(7) . ?
C16 Fe2 2.124(4) . ?
C16 H16 1.0000 . ?
C17 C18 1.485(8) . ?
C17 Fe2 2.142(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 N2 1.386(5) . ?
C19 C23 1.418(6) . ?
C19 C20 1.429(6) . ?
C19 Fe3 2.037(4) . ?
C20 C21 1.427(7) . ?
C20 Fe3 2.052(4) . ?
C20 H20 1.0000 . ?
C21 C22 1.408(8) . ?
C21 Fe3 2.043(5) . ?
C21 H21 1.0000 . ?
C22 C23 1.419(7) . ?
C22 Fe3 2.047(5) . ?
C22 H22 1.0000 . ?
C23 Fe3 2.061(5) . ?
C23 H23 1.0000 . ?
C24 C25 1.419(7) . ?
C24 C28 1.423(7) . ?
C24 Fe3 2.055(5) . ?
C24 H24 1.0000 . ?
C25 C26 1.417(8) . ?
C25 Fe3 2.053(5) . ?
C25 H25 1.0000 . ?
C26 C27 1.419(7) . ?
C26 Fe3 2.052(5) . ?
C26 H26 1.0000 . ?
C27 C28 1.431(7) . ?
C27 Fe3 2.054(5) . ?
C27 H27 1.0000 . ?
C28 N1 1.384(6) . ?
C28 Fe3 2.031(4) . ?
B1 F1 1.350(7) . ?
B1 F2 1.358(7) . ?
B1 F3 1.377(7) . ?
B1 F4 1.379(7) . ?
B2 F8 1.358(8) . ?
B2 F6 1.372(8) . ?
B2 F7 1.373(7) . ?
B2 F5 1.399(8) . ?
Fe1 S1 2.2083(12) . ?
Fe1 S2 2.2090(12) . ?
Fe1 Fe2 2.6495(8) . ?
Fe2 S2 2.1982(12) . ?
Fe2 S1 2.2092(12) . ?

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 Fe1 175.8(4) . . ?
N2 C2 Fe2 175.7(4) . . ?
C4 C3 C7 107.8(4) . . ?
C4 C3 Fe1 69.4(3) . . ?
C7 C3 Fe1 71.8(3) . . ?
C4 C3 H3 126.1 . . ?
C7 C3 H3 126.1 . . ?
Fe1 C3 H3 126.1 . . ?
C5 C4 C3 108.4(5) . . ?
C5 C4 Fe1 68.5(3) . . ?
C3 C4 Fe1 72.1(3) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 H4 125.8 . . ?
Fe1 C4 H4 125.8 . . ?
C4 C5 C6 108.0(5) . . ?
C4 C5 Fe1 72.4(3) . . ?
C6 C5 Fe1 71.2(3) . . ?
C4 C5 H5 125.9 . . ?
C6 C5 H5 125.9 . . ?
Fe1 C5 H5 125.9 . . ?
C5 C6 C7 108.2(4) . . ?
C5 C6 Fe1 69.2(3) . . ?
C7 C6 Fe1 73.9(3) . . ?
C5 C6 H6 125.8 . . ?
C7 C6 H6 125.8 . . ?
Fe1 C6 H6 125.8 . . ?
C6 C7 C3 107.5(4) . . ?
C6 C7 C8 125.8(5) . . ?
C3 C7 C8 126.7(5) . . ?
C6 C7 Fe1 67.5(3) . . ?
C3 C7 Fe1 70.0(3) . . ?
C8 C7 Fe1 130.5(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 S1 109.8(4) . . ?
C10 C9 H9A 109.7 . . ?
S1 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
S1 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 S2 107.8(4) . . ?
C12 C11 H11A 110.1 . . ?
S2 C11 H11A 110.1 . . ?
C12 C11 H11B 110.1 . . ?
S2 C11 H11B 110.1 . . ?
H11A C11 H11B 108.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C17 109.3(5) . . ?
C14 C13 Fe2 69.8(3) . . ?
C17 C13 Fe2 72.0(3) . . ?
C14 C13 H13 125.3 . . ?
C17 C13 H13 125.3 . . ?
Fe2 C13 H13 125.3 . . ?
C13 C14 C15 107.9(5) . . ?
C13 C14 Fe2 71.1(3) . . ?
C15 C14 Fe2 71.0(3) . . ?
C13 C14 H14 126.0 . . ?
C15 C14 H14 126.0 . . ?
Fe2 C14 H14 126.0 . . ?
C16 C15 C14 107.5(5) . . ?
C16 C15 Fe2 71.3(3) . . ?
C14 C15 Fe2 69.4(3) . . ?
C16 C15 H15 126.2 . . ?
C14 C15 H15 126.2 . . ?
Fe2 C15 H15 126.2 . . ?
C15 C16 C17 109.2(5) . . ?
C15 C16 Fe2 70.2(3) . . ?
C17 C16 Fe2 71.1(3) . . ?
C15 C16 H16 125.4 . . ?
C17 C16 H16 125.4 . . ?
Fe2 C16 H16 125.4 . . ?
C13 C17 C16 106.2(5) . . ?
C13 C17 C18 126.3(5) . . ?
C16 C17 C18 127.4(5) . . ?
C13 C17 Fe2 69.3(3) . . ?
C16 C17 Fe2 69.7(3) . . ?
C18 C17 Fe2 128.7(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 C23 125.1(4) . . ?
N2 C19 C20 124.9(4) . . ?
C23 C19 C20 109.9(4) . . ?
N2 C19 Fe3 125.3(3) . . ?
C23 C19 Fe3 70.7(3) . . ?
C20 C19 Fe3 70.1(2) . . ?
C21 C20 C19 105.9(4) . . ?
C21 C20 Fe3 69.3(3) . . ?
C19 C20 Fe3 69.0(2) . . ?
C21 C20 H20 127.0 . . ?
C19 C20 H20 127.0 . . ?
Fe3 C20 H20 127.0 . . ?
C22 C21 C20 108.7(4) . . ?
C22 C21 Fe3 70.0(3) . . ?
C20 C21 Fe3 70.0(3) . . ?
C22 C21 H21 125.7 . . ?
C20 C21 H21 125.7 . . ?
Fe3 C21 H21 125.7 . . ?
C21 C22 C23 109.2(4) . . ?
C21 C22 Fe3 69.7(3) . . ?
C23 C22 Fe3 70.3(3) . . ?
C21 C22 H22 125.4 . . ?
C23 C22 H22 125.4 . . ?
Fe3 C22 H22 125.4 . . ?
C19 C23 C22 106.3(4) . . ?
C19 C23 Fe3 68.8(3) . . ?
C22 C23 Fe3 69.2(3) . . ?
C19 C23 H23 126.9 . . ?
C22 C23 H23 126.9 . . ?
Fe3 C23 H23 126.9 . . ?
C25 C24 C28 106.6(5) . . ?
C25 C24 Fe3 69.7(3) . . ?
C28 C24 Fe3 68.7(3) . . ?
C25 C24 H24 126.7 . . ?
C28 C24 H24 126.7 . . ?
Fe3 C24 H24 126.7 . . ?
C26 C25 C24 108.7(5) . . ?
C26 C25 Fe3 69.8(3) . . ?
C24 C25 Fe3 69.9(3) . . ?
C26 C25 H25 125.6 . . ?
C24 C25 H25 125.6 . . ?
Fe3 C25 H25 125.6 . . ?
C25 C26 C27 108.9(4) . . ?
C25 C26 Fe3 69.8(3) . . ?
C27 C26 Fe3 69.8(3) . . ?
C25 C26 H26 125.6 . . ?
C27 C26 H26 125.6 . . ?
Fe3 C26 H26 125.6 . . ?
C26 C27 C28 106.2(5) . . ?
C26 C27 Fe3 69.7(3) . . ?
C28 C27 Fe3 68.6(3) . . ?
C26 C27 H27 126.9 . . ?
C28 C27 H27 126.9 . . ?
Fe3 C27 H27 126.9 . . ?
N1 C28 C24 125.2(4) . . ?
N1 C28 C27 125.2(4) . . ?
C24 C28 C27 109.6(4) . . ?
N1 C28 Fe3 125.1(3) . . ?
C24 C28 Fe3 70.5(3) . . ?
C27 C28 Fe3 70.3(3) . . ?
F1 B1 F2 111.0(5) . . ?
F1 B1 F3 114.6(5) . . ?
F2 B1 F3 110.3(5) . . ?
F1 B1 F4 109.8(5) . . ?
F2 B1 F4 104.0(5) . . ?
F3 B1 F4 106.4(5) . . ?
F8 B2 F6 108.4(5) . . ?
F8 B2 F7 112.1(6) . . ?
F6 B2 F7 111.2(5) . . ?
F8 B2 F5 108.2(5) . . ?
F6 B2 F5 108.1(6) . . ?
F7 B2 F5 108.8(5) . . ?
C1 Fe1 C5 95.6(2) . . ?
C1 Fe1 C6 92.56(18) . . ?
C5 Fe1 C6 39.6(2) . . ?
C1 Fe1 C4 130.5(2) . . ?
C5 Fe1 C4 39.1(2) . . ?
C6 Fe1 C4 65.4(2) . . ?
C1 Fe1 C3 157.37(18) . . ?
C5 Fe1 C3 65.4(2) . . ?
C6 Fe1 C3 65.05(19) . . ?
C4 Fe1 C3 38.5(2) . . ?
C1 Fe1 C7 123.91(19) . . ?
C5 Fe1 C7 65.2(2) . . ?
C6 Fe1 C7 38.60(19) . . ?
C4 Fe1 C7 64.3(2) . . ?
C3 Fe1 C7 38.27(19) . . ?
C1 Fe1 S1 89.35(13) . . ?
C5 Fe1 S1 149.81(16) . . ?
C6 Fe1 S1 110.57(15) . . ?
C4 Fe1 S1 139.08(17) . . ?
C3 Fe1 S1 101.23(15) . . ?
C7 Fe1 S1 87.39(13) . . ?
C1 Fe1 S2 91.74(13) . . ?
C5 Fe1 S2 104.40(16) . . ?
C6 Fe1 S2 144.03(15) . . ?
C4 Fe1 S2 85.00(15) . . ?
C3 Fe1 S2 104.44(15) . . ?
C7 Fe1 S2 142.71(14) . . ?
S1 Fe1 S2 105.18(4) . . ?
C1 Fe1 Fe2 98.87(12) . . ?
C5 Fe1 Fe2 153.14(16) . . ?
C6 Fe1 Fe2 159.62(15) . . ?
C4 Fe1 Fe2 117.01(15) . . ?
C3 Fe1 Fe2 103.49(13) . . ?
C7 Fe1 Fe2 122.16(13) . . ?
S1 Fe1 Fe2 53.16(3) . . ?
S2 Fe1 Fe2 52.86(3) . . ?
C2 Fe2 C14 107.64(19) . . ?
C2 Fe2 C13 90.67(18) . . ?
C14 Fe2 C13 39.1(2) . . ?
C2 Fe2 C15 146.9(2) . . ?
C14 Fe2 C15 39.6(2) . . ?
C13 Fe2 C15 65.6(2) . . ?
C2 Fe2 C16 149.6(2) . . ?
C14 Fe2 C16 65.3(2) . . ?
C13 Fe2 C16 64.94(19) . . ?
C15 Fe2 C16 38.5(2) . . ?
C2 Fe2 C17 110.41(19) . . ?
C14 Fe2 C17 65.7(2) . . ?
C13 Fe2 C17 38.71(19) . . ?
C15 Fe2 C17 65.7(2) . . ?
C16 Fe2 C17 39.2(2) . . ?
C2 Fe2 S2 89.68(13) . . ?
C14 Fe2 S2 154.06(15) . . ?
C13 Fe2 S2 124.52(15) . . ?
C15 Fe2 S2 122.47(16) . . ?
C16 Fe2 S2 89.97(16) . . ?
C17 Fe2 S2 90.52(14) . . ?
C2 Fe2 S1 91.46(13) . . ?
C14 Fe2 S1 93.49(15) . . ?
C13 Fe2 S1 129.93(15) . . ?
C15 Fe2 S1 87.46(15) . . ?
C16 Fe2 S1 117.80(16) . . ?
C17 Fe2 S1 153.13(14) . . ?
S2 Fe2 S1 105.51(4) . . ?
C2 Fe2 Fe1 98.95(12) . . ?
C14 Fe2 Fe1 137.93(16) . . ?
C13 Fe2 Fe1 169.97(13) . . ?
C15 Fe2 Fe1 106.61(15) . . ?
C16 Fe2 Fe1 105.03(14) . . ?
C17 Fe2 Fe1 133.30(13) . . ?
S2 Fe2 Fe1 53.23(3) . . ?
S1 Fe2 Fe1 53.13(3) . . ?
C28 Fe3 C19 111.71(17) . . ?
C28 Fe3 C21 156.7(2) . . ?
C19 Fe3 C21 67.94(18) . . ?
C28 Fe3 C22 162.8(2) . . ?
C19 Fe3 C22 67.56(18) . . ?
C21 Fe3 C22 40.3(2) . . ?
C28 Fe3 C20 123.17(18) . . ?
C19 Fe3 C20 40.90(18) . . ?
C21 Fe3 C20 40.78(19) . . ?
C22 Fe3 C20 68.4(2) . . ?
C28 Fe3 C25 67.79(19) . . ?
C19 Fe3 C25 163.8(2) . . ?
C21 Fe3 C25 105.8(2) . . ?
C22 Fe3 C25 118.0(2) . . ?
C20 Fe3 C25 124.7(2) . . ?
C28 Fe3 C26 67.88(19) . . ?
C19 Fe3 C26 155.6(2) . . ?
C21 Fe3 C26 122.7(2) . . ?
C22 Fe3 C26 105.3(2) . . ?
C20 Fe3 C26 160.4(2) . . ?
C25 Fe3 C26 40.4(2) . . ?
C28 Fe3 C27 41.01(18) . . ?
C19 Fe3 C27 122.72(19) . . ?
C21 Fe3 C27 159.6(2) . . ?
C22 Fe3 C27 123.7(2) . . ?
C20 Fe3 C27 158.29(19) . . ?
C25 Fe3 C27 68.3(2) . . ?
C26 Fe3 C27 40.4(2) . . ?
C28 Fe3 C24 40.74(19) . . ?
C19 Fe3 C24 128.51(19) . . ?
C21 Fe3 C24 119.8(2) . . ?
C22 Fe3 C24 153.3(2) . . ?
C20 Fe3 C24 108.5(2) . . ?
C25 Fe3 C24 40.4(2) . . ?
C26 Fe3 C24 68.3(2) . . ?
C27 Fe3 C24 69.1(2) . . ?
C28 Fe3 C23 127.70(19) . . ?
C19 Fe3 C23 40.49(18) . . ?
C21 Fe3 C23 68.3(2) . . ?
C22 Fe3 C23 40.4(2) . . ?
C20 Fe3 C23 69.05(19) . . ?
C25 Fe3 C23 152.9(2) . . ?
C26 Fe3 C23 119.0(2) . . ?
C27 Fe3 C23 107.5(2) . . ?
C24 Fe3 C23 165.46(19) . . ?
C1 N1 C28 173.3(4) . . ?
C2 N2 C19 173.6(4) . . ?
C9 S1 Fe1 115.11(16) . . ?
C9 S1 Fe2 116.22(16) . . ?
Fe1 S1 Fe2 73.71(4) . . ?
C11 S2 Fe2 116.25(16) . . ?
C11 S2 Fe1 116.63(16) . . ?
Fe2 S2 Fe1 73.91(4) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.08
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.769
_refine_diff_density_min         -1.584
_refine_diff_density_rms         0.102
