#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:33:09 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179506 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/03/4340354.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4340354
loop_
_publ_author_name
'Manor, Brian C.'
'Ringenberg, Mark R.'
'Rauchfuss, Thomas B.'
_publ_contact_author
; 
Thomas B. Rauchfuss 
University of Illinois 
Department of Chemistry 
A328 Chemical & Life Sciences Lab 
600 South Mathews Avenue 
Urbana, Illinois  61801 
USA 
;
_publ_section_title
;
 Borane-Protected Cyanides as Surrogates of H-Bonded Cyanides in
 [FeFe]-Hydrogenase Active Site Models.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7241
_journal_page_last               7247
_journal_paper_doi               10.1021/ic500470z
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety
; 
C45 H6 B2 F30 Fe2 N2 O4 S2, 2(C8 H20 N), C4 H8 O 
;
_chemical_formula_sum            'C65 H54 B2 F30 Fe2 N4 O5 S2'
_chemical_formula_weight         1738.56
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
; 
? 
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.507(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   42.194(2)
_cell_length_b                   20.4776(13)
_cell_length_c                   17.1835(10)
_cell_measurement_reflns_used    7094
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      19.43
_cell_measurement_theta_min      2.34
_cell_volume                     14235.2(14)
_computing_cell_refinement       'SAINT V7.68A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2010.11-3 (Bruker, 2010)'
_computing_data_reduction
; 
SAINT V7.68A, XPREP V2005/2, SADABS V2007/4, TWINABS V2007/5 
(Bruker, 2005 & 2007) 
;
_computing_molecular_graphics
; 
SHELXTL V6.12 (Bruker, 2005), CrystalMaker v2.1.3 (CrystalMaker, 1994) 
;
_computing_publication_material  'XCIF V6.12 (Bruker, 2005)'
_computing_structure_refinement  'SHELXTL V6.12 (Bruker, 2005)'
_computing_structure_solution    'SHELXTL V6.12 (Bruker, 2005)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Siemens Platform/ApexII CCD'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  ba75jas
_diffrn_reflns_av_R_equivalents  0.1416
_diffrn_reflns_av_sigmaI/netI    0.0932
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            102155
_diffrn_reflns_theta_full        25.43
_diffrn_reflns_theta_max         25.43
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.597
_exptl_absorpt_correction_T_max  0.9652
_exptl_absorpt_correction_T_min  0.8289
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SHELXTL/XPREP V2005/2 (Bruker, 2005)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7008
_exptl_crystal_id                ba75jas
_exptl_crystal_preparation
; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (-5 0 -1) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_crystal_size_max          0.582
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.124
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1246
_refine_ls_number_reflns         13119
_refine_ls_number_restraints     998
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0589P)²+14.8408P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1429
_reflns_number_gt                7159
_reflns_number_total             13119
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500470z_si_002.cif
_cod_data_source_block           ba75jas
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4340354.cif.
;
_cod_original_cell_volume        14235.0(15)
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               4340354
loop_
_symmetry_equiv_pos_as_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'
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
Fe1 Fe 0.143305(15) 0.29353(3) 0.35613(4) 0.03643(18) Uani 1 1 d . A .
Fe2 Fe 0.160615(15) 0.37797(3) 0.26970(4) 0.03501(17) Uani 1 1 d . A .
S1 S 0.10791(3) 0.34448(5) 0.24863(7) 0.0359(3) Uani 1 1 d . . .
S2 S 0.17270(3) 0.27059(6) 0.26806(8) 0.0448(3) Uani 1 1 d . . .
N1 N 0.11826(9) 0.15535(19) 0.3608(2) 0.0378(9) Uani 1 1 d . A .
N2 N 0.13848(8) 0.50775(18) 0.3209(2) 0.0343(9) Uani 1 1 d . B .
B1 B 0.10364(12) 0.08829(17) 0.3512(3) 0.0375(13) Uani 1 1 d D . .
B2 B 0.12873(11) 0.5756(2) 0.3480(3) 0.0350(12) Uani 1 1 d D . .
F1 F 0.1122(3) 0.1368(5) 0.5123(10) 0.045(3) Uani 0.51(2) 1 d PDU A 1
F2 F 0.0689(4) 0.1363(7) 0.5990(7) 0.065(3) Uani 0.51(2) 1 d PDU A 1
F3 F 0.0075(3) 0.0851(7) 0.5353(9) 0.070(3) Uani 0.51(2) 1 d PDU A 1
F4 F -0.0090(3) 0.0342(8) 0.3817(10) 0.072(4) Uani 0.51(2) 1 d PDU A 1
F5 F 0.0343(5) 0.0348(7) 0.2953(8) 0.052(3) Uani 0.51(2) 1 d PDU A 1
C4 C 0.0750(3) 0.0857(4) 0.3991(7) 0.040(2) Uani 0.51(2) 1 d PDU A 1
C5 C 0.0822(3) 0.1108(4) 0.4774(8) 0.047(2) Uani 0.51(2) 1 d PDU A 1
C6 C 0.0601(3) 0.1110(5) 0.5232(7) 0.050(2) Uani 0.51(2) 1 d PDU A 1
C7 C 0.0293(3) 0.0853(6) 0.4913(8) 0.051(3) Uani 0.51(2) 1 d PDU A 1
C8 C 0.0210(3) 0.0600(6) 0.4154(8) 0.049(2) Uani 0.51(2) 1 d PDU A 1
C9 C 0.0435(3) 0.0604(5) 0.3707(7) 0.044(2) Uani 0.51(2) 1 d PDU A 1
F1B F 0.1037(3) 0.1412(6) 0.5091(11) 0.054(3) Uani 0.49(2) 1 d PDU A 2
F2B F 0.0559(4) 0.1318(7) 0.5821(8) 0.069(3) Uani 0.49(2) 1 d PDU A 2
F3B F -0.0009(3) 0.0673(7) 0.5096(9) 0.064(3) Uani 0.49(2) 1 d PDU A 2
F4B F -0.0092(3) 0.0124(7) 0.3632(9) 0.055(3) Uani 0.49(2) 1 d PDU A 2
F5B F 0.0368(5) 0.0198(7) 0.2881(8) 0.047(3) Uani 0.49(2) 1 d PDU A 2
C4B C 0.0736(3) 0.0818(4) 0.3946(8) 0.042(2) Uani 0.49(2) 1 d PDU A 2
C5B C 0.0760(3) 0.1087(5) 0.4703(8) 0.046(2) Uani 0.49(2) 1 d PDU A 2
C6B C 0.0514(3) 0.1041(5) 0.5087(8) 0.050(2) Uani 0.49(2) 1 d PDU A 2
C7B C 0.0229(3) 0.0714(6) 0.4714(8) 0.051(3) Uani 0.49(2) 1 d PDU A 2
C8B C 0.0192(3) 0.0441(6) 0.3977(8) 0.050(3) Uani 0.49(2) 1 d PDU A 2
C9B C 0.0442(3) 0.0495(5) 0.3610(8) 0.045(2) Uani 0.49(2) 1 d PDU A 2
F6 F 0.17490(6) 0.10536(12) 0.46437(16) 0.0534(7) Uani 1 1 d . A .
F7 F 0.20911(6) 0.01476(14) 0.56349(16) 0.0586(8) Uani 1 1 d . . .
F8 F 0.18566(6) -0.10799(13) 0.56198(17) 0.0594(8) Uani 1 1 d . A .
F9 F 0.12684(7) -0.14051(12) 0.45459(18) 0.0614(8) Uani 1 1 d . . .
F10 F 0.09139(6) -0.05018(12) 0.35563(15) 0.0450(7) Uani 1 1 d . A .
F11 F 0.12997(6) -0.01044(13) 0.24881(15) 0.0478(7) Uani 1 1 d . A .
F12 F 0.11485(7) -0.00792(14) 0.08941(16) 0.0597(8) Uani 1 1 d . . .
F13 F 0.06978(7) 0.07868(15) 0.00133(15) 0.0612(8) Uani 1 1 d . A .
F14 F 0.03971(6) 0.16385(14) 0.08081(15) 0.0563(7) Uani 1 1 d . . .
F15 F 0.05337(6) 0.16011(12) 0.24089(15) 0.0481(7) Uani 1 1 d . A .
F16 F 0.0640(3) 0.5384(8) 0.2480(8) 0.056(3) Uani 0.63(5) 1 d PD B 1
F17 F 0.0299(3) 0.5895(11) 0.1063(9) 0.079(4) Uani 0.63(5) 1 d PD B 1
F18 F 0.0551(5) 0.6883(8) 0.0391(5) 0.080(4) Uani 0.63(5) 1 d PD B 1
F19 F 0.1157(6) 0.7363(5) 0.1161(7) 0.071(3) Uani 0.63(5) 1 d PD B 1
F20 F 0.1508(4) 0.6872(7) 0.2577(9) 0.059(3) Uani 0.63(5) 1 d PD B 1
C28 C 0.1093(3) 0.6102(5) 0.2607(4) 0.039(3) Uani 0.63(5) 1 d PD B 1
C29 C 0.0782(3) 0.5876(6) 0.2183(6) 0.043(3) Uani 0.63(5) 1 d PD B 1
C30 C 0.0599(3) 0.6137(7) 0.1438(6) 0.054(3) Uani 0.63(5) 1 d PD B 1
C31 C 0.0728(4) 0.6635(6) 0.1105(5) 0.052(3) Uani 0.63(5) 1 d PD B 1
C32 C 0.1030(5) 0.6872(5) 0.1492(5) 0.049(3) Uani 0.63(5) 1 d PD B 1
C33 C 0.1208(4) 0.6606(5) 0.2231(5) 0.043(3) Uani 0.63(5) 1 d PD B 1
F16B F 0.0647(6) 0.5261(11) 0.2572(14) 0.054(5) Uani 0.37(5) 1 d PDU B 2
F17B F 0.0247(5) 0.5723(13) 0.1184(15) 0.068(5) Uani 0.37(5) 1 d PDU B 2
F18B F 0.0427(8) 0.6787(11) 0.0453(11) 0.080(6) Uani 0.37(5) 1 d PDU B 2
F19B F 0.1021(8) 0.7367(9) 0.1166(13) 0.073(5) Uani 0.37(5) 1 d PDU B 2
F20B F 0.1417(6) 0.6921(10) 0.2529(12) 0.052(4) Uani 0.37(5) 1 d PDU B 2
C28B C 0.1052(4) 0.6068(7) 0.2622(5) 0.035(5) Uani 0.37(5) 1 d PDU B 2
C29B C 0.0748(5) 0.5786(9) 0.2239(9) 0.047(5) Uani 0.37(5) 1 d PDU B 2
C30B C 0.0536(5) 0.6023(10) 0.1512(10) 0.053(5) Uani 0.37(5) 1 d PDU B 2
C31B C 0.0628(6) 0.6553(9) 0.1151(10) 0.056(5) Uani 0.37(5) 1 d PDU B 2
C32B C 0.0921(7) 0.6842(8) 0.1500(9) 0.051(4) Uani 0.37(5) 1 d PDU B 2
C33B C 0.1129(6) 0.6601(7) 0.2224(8) 0.039(4) Uani 0.37(5) 1 d PDU B 2
F21 F 0.12873(7) 0.69906(13) 0.42446(18) 0.0600(8) Uani 1 1 d . B .
F22 F 0.17939(8) 0.76034(15) 0.5265(2) 0.0779(10) Uani 1 1 d . . .
F23 F 0.24151(7) 0.71242(15) 0.55645(17) 0.0686(9) Uani 1 1 d . B .
F24 F 0.25222(7) 0.60623(15) 0.47312(19) 0.0696(9) Uani 1 1 d . . .
F25 F 0.20277(6) 0.54325(13) 0.37342(17) 0.0583(8) Uani 1 1 d . B .
C34 C 0.16219(11) 0.6150(2) 0.3967(2) 0.0344(10) Uani 1 1 d . B .
C35 C 0.15935(11) 0.6727(2) 0.4370(3) 0.0428(12) Uani 1 1 d . . .
C36 C 0.18493(13) 0.7057(2) 0.4889(3) 0.0457(12) Uani 1 1 d . B .
C37 C 0.21623(12) 0.6818(2) 0.5035(3) 0.0464(13) Uani 1 1 d . . .
C38 C 0.22144(11) 0.6280(2) 0.4628(3) 0.0446(12) Uani 1 1 d . B .
C39 C 0.19482(11) 0.5961(2) 0.4113(3) 0.0391(11) Uani 1 1 d . . .
F26 F 0.06581(6) 0.64291(14) 0.35886(16) 0.0560(8) Uani 1 1 d . B .
F27 F 0.03786(6) 0.62689(15) 0.47715(17) 0.0648(8) Uani 1 1 d . . .
F28 F 0.06300(7) 0.54168(15) 0.59982(17) 0.0684(9) Uani 1 1 d . B .
F29 F 0.11825(7) 0.47235(14) 0.60201(16) 0.0622(8) Uani 1 1 d . . .
F30 F 0.14772(6) 0.48833(12) 0.48502(14) 0.0446(6) Uani 1 1 d . B .
C1 C 0.12628(10) 0.2093(2) 0.3585(2) 0.0353(11) Uani 1 1 d . . .
C2 C 0.12264(11) 0.3343(2) 0.4180(3) 0.0413(12) Uani 1 1 d . . .
C3 C 0.17922(13) 0.2795(2) 0.4363(3) 0.0549(14) Uani 1 1 d . . .
C10 C 0.13061(10) 0.0327(2) 0.4053(2) 0.0314(10) Uani 1 1 d . A .
C11 C 0.16155(11) 0.0455(2) 0.4590(3) 0.0392(11) Uani 1 1 d . . .
C12 C 0.17991(10) -0.0010(2) 0.5111(3) 0.0395(11) Uani 1 1 d . A .
C13 C 0.16830(11) -0.0635(2) 0.5103(3) 0.0405(11) Uani 1 1 d . . .
C14 C 0.13853(11) -0.0793(2) 0.4564(3) 0.0401(11) Uani 1 1 d . A .
C15 C 0.12106(10) -0.0314(2) 0.4064(3) 0.0357(11) Uani 1 1 d . . .
C16 C 0.09279(10) 0.0751(2) 0.2542(3) 0.0349(11) Uani 1 1 d . A .
C17 C 0.10701(10) 0.0336(2) 0.2107(3) 0.0351(11) Uani 1 1 d . . .
C18 C 0.09959(11) 0.0339(2) 0.1273(3) 0.0404(11) Uani 1 1 d . A .
C19 C 0.07731(11) 0.0780(2) 0.0831(3) 0.0416(12) Uani 1 1 d . . .
C20 C 0.06214(10) 0.1204(2) 0.1228(3) 0.0393(11) Uani 1 1 d . A .
C21 C 0.06981(11) 0.1174(2) 0.2056(3) 0.0376(11) Uani 1 1 d . . .
C22 C 0.09373(12) 0.2895(2) 0.1618(3) 0.0475(12) Uani 1 1 d . . .
H22A H 0.0838 0.2505 0.1796 0.057 Uiso 1 1 calc R . .
H22B H 0.0760 0.3118 0.1199 0.057 Uiso 1 1 calc R . .
C23 C 0.11974(13) 0.2670(2) 0.1234(3) 0.0540(14) Uani 1 1 d . . .
H23A H 0.1090 0.2405 0.0749 0.065 Uiso 1 1 calc R . .
H23B H 0.1296 0.3058 0.1049 0.065 Uiso 1 1 calc R . .
C24 C 0.14689(13) 0.2274(2) 0.1791(3) 0.0551(14) Uani 1 1 d . . .
H24A H 0.1614 0.2106 0.1473 0.066 Uiso 1 1 calc R . .
H24B H 0.1368 0.1892 0.1981 0.066 Uiso 1 1 calc R . .
C25 C 0.14639(10) 0.4580(2) 0.3005(3) 0.0353(11) Uani 1 1 d . . .
C26 C 0.16936(12) 0.4046(2) 0.1803(3) 0.0461(12) Uani 1 1 d . . .
C27 C 0.19991(13) 0.3896(2) 0.3384(3) 0.0530(14) Uani 1 1 d . . .
C40 C 0.10774(10) 0.5642(2) 0.4136(3) 0.0334(10) Uani 1 1 d . B .
C41 C 0.07985(11) 0.5977(2) 0.4169(3) 0.0402(11) Uani 1 1 d . . .
C42 C 0.06470(11) 0.5909(2) 0.4773(3) 0.0448(12) Uani 1 1 d . B .
C43 C 0.07757(12) 0.5485(3) 0.5396(3) 0.0460(12) Uani 1 1 d . . .
C44 C 0.10523(12) 0.5132(2) 0.5401(3) 0.0419(12) Uani 1 1 d . B .
C45 C 0.11950(11) 0.5221(2) 0.4785(3) 0.0371(11) Uani 1 1 d . . .
O1 O 0.10834(9) 0.36012(18) 0.4573(2) 0.0615(10) Uani 1 1 d . A .
O2 O 0.20257(10) 0.2692(2) 0.4891(2) 0.0836(13) Uani 1 1 d . A .
O3 O 0.17729(9) 0.42051(19) 0.1240(2) 0.0694(11) Uani 1 1 d . B .
O4 O 0.22574(9) 0.3973(2) 0.3844(3) 0.0836(13) Uani 1 1 d . B .
N3 N 0.24367(9) 0.39854(19) 0.6802(2) 0.0436(10) Uani 1 1 d . . .
C46 C 0.20820(13) 0.4130(3) 0.6806(3) 0.0671(16) Uani 1 1 d . . .
H46A H 0.2065 0.4054 0.7361 0.081 Uiso 1 1 calc R . .
H46B H 0.2037 0.4598 0.6681 0.081 Uiso 1 1 calc R . .
C47 C 0.18200(13) 0.3741(3) 0.6230(4) 0.082(2) Uani 1 1 d . . .
H47A H 0.1604 0.3855 0.6300 0.124 Uiso 1 1 calc R . .
H47B H 0.1862 0.3275 0.6340 0.124 Uiso 1 1 calc R . .
H47C H 0.1821 0.3838 0.5672 0.124 Uiso 1 1 calc R . .
C48 C 0.25144(13) 0.3278(3) 0.7008(3) 0.0653(16) Uani 1 1 d . . .
H48A H 0.2739 0.3185 0.6966 0.078 Uiso 1 1 calc R . .
H48B H 0.2358 0.3006 0.6597 0.078 Uiso 1 1 calc R . .
C49 C 0.24982(15) 0.3072(3) 0.7843(3) 0.083(2) Uani 1 1 d . . .
H49A H 0.2559 0.2611 0.7930 0.124 Uiso 1 1 calc R . .
H49B H 0.2273 0.3136 0.7881 0.124 Uiso 1 1 calc R . .
H49C H 0.2652 0.3338 0.8256 0.124 Uiso 1 1 calc R . .
C50 C 0.26599(15) 0.4428(3) 0.7411(3) 0.0780(19) Uani 1 1 d . . .
H50A H 0.2630 0.4340 0.7953 0.094 Uiso 1 1 calc R . .
H50B H 0.2594 0.4887 0.7268 0.094 Uiso 1 1 calc R . .
C51 C 0.30253(15) 0.4348(4) 0.7462(4) 0.108(3) Uani 1 1 d . . .
H51A H 0.3156 0.4666 0.7848 0.162 Uiso 1 1 calc R . .
H51B H 0.3057 0.4421 0.6925 0.162 Uiso 1 1 calc R . .
H51C H 0.3097 0.3905 0.7646 0.162 Uiso 1 1 calc R . .
C52 C 0.24718(13) 0.4092(3) 0.5959(3) 0.0620(15) Uani 1 1 d . . .
H52A H 0.2321 0.3788 0.5581 0.074 Uiso 1 1 calc R . .
H52B H 0.2700 0.3979 0.5964 0.074 Uiso 1 1 calc R . .
C53 C 0.23979(15) 0.4784(3) 0.5635(3) 0.0797(19) Uani 1 1 d . . .
H53A H 0.2435 0.4814 0.5099 0.120 Uiso 1 1 calc R . .
H53B H 0.2544 0.5091 0.6007 0.120 Uiso 1 1 calc R . .
H53C H 0.2167 0.4891 0.5591 0.120 Uiso 1 1 calc R . .
N4 N 0.0000 0.3483(3) 0.2500 0.0448(14) Uani 1 2 d S . .
C54 C -0.01005(16) 0.3899(3) 0.3123(4) 0.087(2) Uani 1 1 d . . .
H54A H -0.0164 0.3607 0.3513 0.104 Uiso 1 1 calc R . .
H54B H -0.0297 0.4160 0.2842 0.104 Uiso 1 1 calc R . .
C55 C 0.01749(18) 0.4367(3) 0.3600(4) 0.105(2) Uani 1 1 d . . .
H55A H 0.0097 0.4606 0.4005 0.158 Uiso 1 1 calc R . .
H55B H 0.0229 0.4678 0.3223 0.158 Uiso 1 1 calc R . .
H55C H 0.0372 0.4114 0.3873 0.158 Uiso 1 1 calc R . .
C56 C 0.02950(13) 0.3063(3) 0.2909(4) 0.0733(18) Uani 1 1 d . . .
H56A H 0.0482 0.3352 0.3182 0.088 Uiso 1 1 calc R . .
H56B H 0.0361 0.2815 0.2486 0.088 Uiso 1 1 calc R . .
C57 C 0.02362(15) 0.2580(3) 0.3533(3) 0.0739(18) Uani 1 1 d . . .
H57A H 0.0445 0.2364 0.3813 0.111 Uiso 1 1 calc R . .
H57B H 0.0074 0.2252 0.3257 0.111 Uiso 1 1 calc R . .
H57C H 0.0152 0.2815 0.3930 0.111 Uiso 1 1 calc R . .
N5 N 0.0000 0.7956(3) 0.2500 0.0480(14) Uani 1 2 d S . .
C58 C 0.00521(14) 0.7508(3) 0.3221(3) 0.0656(16) Uani 1 1 d . . .
H58A H 0.0234 0.7203 0.3223 0.079 Uiso 1 1 calc R . .
H58B H -0.0151 0.7244 0.3155 0.079 Uiso 1 1 calc R . .
C59 C 0.0133(2) 0.7848(4) 0.4035(4) 0.121(3) Uani 1 1 d . . .
H59A H 0.0160 0.7522 0.4467 0.182 Uiso 1 1 calc R . .
H59B H -0.0048 0.8146 0.4047 0.182 Uiso 1 1 calc R . .
H59C H 0.0338 0.8097 0.4119 0.182 Uiso 1 1 calc R . .
C60 C 0.02935(13) 0.8401(3) 0.2571(4) 0.0735(18) Uani 1 1 d . . .
H60A H 0.0312 0.8703 0.3032 0.088 Uiso 1 1 calc R . .
H60B H 0.0251 0.8668 0.2072 0.088 Uiso 1 1 calc R . .
C61 C 0.06229(14) 0.8048(3) 0.2697(4) 0.087(2) Uani 1 1 d . . .
H61A H 0.0799 0.8370 0.2748 0.130 Uiso 1 1 calc R . .
H61B H 0.0611 0.7763 0.2232 0.130 Uiso 1 1 calc R . .
H61C H 0.0669 0.7785 0.3193 0.130 Uiso 1 1 calc R . .
O5 O 0.2790(3) 0.6055(7) 0.6958(7) 0.119(3) Uani 0.499(9) 1 d PDU C 1
C62 C 0.3095(4) 0.6327(11) 0.6872(8) 0.105(3) Uani 0.499(9) 1 d PDU C 1
H62A H 0.3055 0.6750 0.6581 0.126 Uiso 0.499(9) 1 calc PR C 1
H62B H 0.3202 0.6024 0.6573 0.126 Uiso 0.499(9) 1 calc PR C 1
C65 C 0.2757(3) 0.6297(9) 0.7704(9) 0.115(3) Uani 0.499(9) 1 d PDU C 1
H65A H 0.2680 0.5941 0.7995 0.139 Uiso 0.499(9) 1 calc PR C 1
H65B H 0.2588 0.6646 0.7593 0.139 Uiso 0.499(9) 1 calc PR C 1
C64 C 0.3074(4) 0.6559(10) 0.8225(8) 0.122(3) Uani 0.499(9) 1 d PDU C 1
H64A H 0.3141 0.6334 0.8757 0.146 Uiso 0.499(9) 1 calc PR C 1
H64B H 0.3059 0.7034 0.8314 0.146 Uiso 0.499(9) 1 calc PR C 1
C63 C 0.3307(3) 0.6417(9) 0.7740(9) 0.118(3) Uani 0.499(9) 1 d PDU C 1
H63A H 0.3435 0.6015 0.7939 0.141 Uiso 0.499(9) 1 calc PR C 1
H63B H 0.3464 0.6783 0.7777 0.141 Uiso 0.499(9) 1 calc PR C 1
O5B O 0.2865(3) 0.5950(7) 0.7232(8) 0.121(3) Uani 0.501(9) 1 d PDU C 2
C62B C 0.3065(4) 0.6130(9) 0.6720(8) 0.096(3) Uani 0.501(9) 1 d PDU C 2
H62C H 0.2923 0.6289 0.6192 0.115 Uiso 0.501(9) 1 calc PR C 2
H62D H 0.3190 0.5745 0.6619 0.115 Uiso 0.501(9) 1 calc PR C 2
C63B C 0.3296(4) 0.6645(7) 0.7115(9) 0.105(3) Uani 0.501(9) 1 d PDU C 2
H63C H 0.3238 0.7063 0.6820 0.126 Uiso 0.501(9) 1 calc PR C 2
H63D H 0.3525 0.6527 0.7127 0.126 Uiso 0.501(9) 1 calc PR C 2
C64B C 0.3265(4) 0.6702(9) 0.7949(8) 0.124(4) Uani 0.501(9) 1 d PDU C 2
H64C H 0.3216 0.7159 0.8063 0.149 Uiso 0.501(9) 1 calc PR C 2
H64D H 0.3474 0.6569 0.8349 0.149 Uiso 0.501(9) 1 calc PR C 2
C65B C 0.2991(5) 0.6265(9) 0.8007(8) 0.118(3) Uani 0.501(9) 1 d PDU C 2
H65C H 0.3073 0.5936 0.8439 0.142 Uiso 0.501(9) 1 calc PR C 2
H65D H 0.2814 0.6523 0.8138 0.142 Uiso 0.501(9) 1 calc PR C 2
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'
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'
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 0.00 0.0110
0.00 1.00 0.00 0.0500
2.00 1.00 2.00 0.2620
-2.00 -1.00 -2.00 0.2060
-1.00 0.00 0.00 0.1360
1.00 0.00 0.00 0.1250
5.00 0.00 -1.00 0.0540
-3.00 0.00 1.00 0.1470
6.00 -1.00 -6.00 0.1830
-5.00 1.00 1.00 0.1060
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
C3 Fe1 C2 93.9(2) . .
C3 Fe1 C1 94.8(2) . .
C2 Fe1 C1 99.5(2) . .
C3 Fe1 S2 88.65(18) . .
C2 Fe1 S2 163.75(15) . .
C1 Fe1 S2 96.30(14) . .
C3 Fe1 S1 158.93(17) . .
C2 Fe1 S1 87.10(15) . .
C1 Fe1 S1 105.85(13) . .
S2 Fe1 S1 84.84(5) . .
C3 Fe1 Fe2 104.15(17) . .
C2 Fe1 Fe2 107.83(15) . .
C1 Fe1 Fe2 145.29(13) . .
S2 Fe1 Fe2 56.09(4) . .
S1 Fe1 Fe2 55.89(3) . .
C27 Fe2 C26 98.7(2) . .
C27 Fe2 C25 90.5(2) . .
C26 Fe2 C25 98.0(2) . .
C27 Fe2 S1 148.01(18) . .
C26 Fe2 S1 113.24(16) . .
C25 Fe2 S1 86.05(13) . .
C27 Fe2 S2 88.10(16) . .
C26 Fe2 S2 100.71(15) . .
C25 Fe2 S2 161.27(14) . .
S1 Fe2 S2 85.29(5) . .
C27 Fe2 Fe1 94.20(17) . .
C26 Fe2 Fe1 153.18(15) . .
C25 Fe2 Fe1 105.34(14) . .
S1 Fe2 Fe1 56.51(3) . .
S2 Fe2 Fe1 56.19(4) . .
C22 S1 Fe2 113.41(17) . .
C22 S1 Fe1 111.57(16) . .
Fe2 S1 Fe1 67.60(4) . .
C24 S2 Fe2 113.39(16) . .
C24 S2 Fe1 110.46(17) . .
Fe2 S2 Fe1 67.72(4) . .
C1 N1 B1 170.6(4) . .
C25 N2 B2 178.3(4) . .
N1 B1 C16 104.7(3) . .
N1 B1 C4 108.3(5) . .
C16 B1 C4 118.4(6) . .
N1 B1 C4B 111.7(5) . .
C16 B1 C4B 115.0(6) . .
C4 B1 C4B 4.0(10) . .
N1 B1 C10 111.4(4) . .
C16 B1 C10 113.8(3) . .
C4 B1 C10 100.3(3) . .
C4B B1 C10 100.4(3) . .
N2 B2 C34 109.3(3) . .
N2 B2 C40 108.6(4) . .
C34 B2 C40 106.0(3) . .
N2 B2 C28 102.5(3) . .
C34 B2 C28 112.8(6) . .
C40 B2 C28 117.5(4) . .
N2 B2 C28B 102.7(4) . .
C34 B2 C28B 118.6(8) . .
C40 B2 C28B 111.3(6) . .
C28 B2 C28B 6.8(10) . .
C9 C4 C5 113.9(7) . .
C9 C4 B1 127.3(9) . .
C5 C4 B1 118.8(9) . .
F1 C5 C6 116.6(7) . .
F1 C5 C4 119.7(7) . .
C6 C5 C4 123.7(7) . .
F2 C6 C7 120.5(7) . .
F2 C6 C5 120.3(7) . .
C7 C6 C5 119.3(7) . .
F3 C7 C8 120.5(7) . .
F3 C7 C6 119.9(7) . .
C8 C7 C6 119.6(6) . .
F4 C8 C7 121.5(8) . .
F4 C8 C9 118.4(8) . .
C7 C8 C9 120.1(7) . .
F5 C9 C4 118.0(9) . .
F5 C9 C8 118.5(9) . .
C4 C9 C8 123.5(7) . .
C9B C4B C5B 113.4(7) . .
C9B C4B B1 124.4(9) . .
C5B C4B B1 122.2(9) . .
F1B C5B C6B 117.6(8) . .
F1B C5B C4B 118.6(8) . .
C6B C5B C4B 123.8(7) . .
F2B C6B C7B 121.2(7) . .
F2B C6B C5B 119.5(7) . .
C7B C6B C5B 119.2(7) . .
F3B C7B C8B 121.7(8) . .
F3B C7B C6B 118.6(8) . .
C8B C7B C6B 119.6(7) . .
F4B C8B C7B 117.6(9) . .
F4B C8B C9B 122.7(9) . .
C7B C8B C9B 119.7(7) . .
F5B C9B C8B 112.7(11) . .
F5B C9B C4B 123.2(11) . .
C8B C9B C4B 124.2(8) . .
C33 C28 C29 114.2(6) . .
C33 C28 B2 126.7(7) . .
C29 C28 B2 119.1(8) . .
F16 C29 C28 120.5(7) . .
F16 C29 C30 116.3(7) . .
C28 C29 C30 123.2(6) . .
F17 C30 C31 120.7(7) . .
F17 C30 C29 120.0(7) . .
C31 C30 C29 119.3(6) . .
F18 C31 C32 121.3(7) . .
F18 C31 C30 118.9(7) . .
C32 C31 C30 119.8(6) . .
F19 C32 C31 119.7(6) . .
F19 C32 C33 120.4(6) . .
C31 C32 C33 119.9(6) . .
F20 C33 C28 120.5(7) . .
F20 C33 C32 115.9(7) . .
C28 C33 C32 123.6(6) . .
C33B C28B C29B 114.2(9) . .
C33B C28B B2 125.7(11) . .
C29B C28B B2 120.1(11) . .
F16B C29B C28B 119.5(10) . .
F16B C29B C30B 117.2(9) . .
C28B C29B C30B 123.2(9) . .
F17B C30B C31B 121.1(9) . .
F17B C30B C29B 119.4(9) . .
C31B C30B C29B 119.5(8) . .
F18B C31B C32B 120.4(9) . .
F18B C31B C30B 120.3(9) . .
C32B C31B C30B 119.4(8) . .
F19B C32B C31B 121.6(9) . .
F19B C32B C33B 118.0(9) . .
C31B C32B C33B 120.5(8) . .
F20B C33B C28B 120.3(9) . .
F20B C33B C32B 116.4(9) . .
C28B C33B C32B 123.3(8) . .
C39 C34 C35 111.7(4) . .
C39 C34 B2 128.7(4) . .
C35 C34 B2 119.3(4) . .
F21 C35 C36 116.4(4) . .
F21 C35 C34 118.1(4) . .
C36 C35 C34 125.5(4) . .
F22 C36 C37 120.1(4) . .
F22 C36 C35 120.8(5) . .
C37 C36 C35 119.1(4) . .
F23 C37 C38 120.9(5) . .
F23 C37 C36 119.9(5) . .
C38 C37 C36 119.2(4) . .
F24 C38 C37 119.8(4) . .
F24 C38 C39 120.6(4) . .
C37 C38 C39 119.6(4) . .
F25 C39 C38 114.8(4) . .
F25 C39 C34 120.4(4) . .
C38 C39 C34 124.8(4) . .
N1 C1 Fe1 174.6(4) . .
O1 C2 Fe1 178.1(4) . .
O2 C3 Fe1 178.8(5) . .
C15 C10 C11 113.1(4) . .
C15 C10 B1 119.8(4) . .
C11 C10 B1 126.6(4) . .
F6 C11 C12 116.0(4) . .
F6 C11 C10 120.8(4) . .
C12 C11 C10 123.2(4) . .
F7 C12 C13 119.3(4) . .
F7 C12 C11 120.4(4) . .
C13 C12 C11 120.3(4) . .
F8 C13 C12 120.3(4) . .
F8 C13 C14 120.8(4) . .
C12 C13 C14 118.9(4) . .
F9 C14 C13 119.7(4) . .
F9 C14 C15 121.6(4) . .
C13 C14 C15 118.7(4) . .
F10 C15 C14 115.5(4) . .
F10 C15 C10 118.7(4) . .
C14 C15 C10 125.8(4) . .
C17 C16 C21 113.3(4) . .
C17 C16 B1 128.5(4) . .
C21 C16 B1 117.3(4) . .
F11 C17 C16 120.8(4) . .
F11 C17 C18 115.3(4) . .
C16 C17 C18 123.9(4) . .
F12 C18 C19 120.0(4) . .
F12 C18 C17 120.1(4) . .
C19 C18 C17 119.8(4) . .
F13 C19 C18 120.4(4) . .
F13 C19 C20 120.4(4) . .
C18 C19 C20 119.2(4) . .
F14 C20 C21 120.5(4) . .
F14 C20 C19 120.5(4) . .
C21 C20 C19 118.9(4) . .
F15 C21 C20 115.8(4) . .
F15 C21 C16 119.4(4) . .
C20 C21 C16 124.8(4) . .
C23 C22 S1 115.8(3) . .
C23 C22 H22A 108.3 . .
S1 C22 H22A 108.3 . .
C23 C22 H22B 108.3 . .
S1 C22 H22B 108.3 . .
H22A C22 H22B 107.4 . .
C24 C23 C22 113.9(4) . .
C24 C23 H23A 108.8 . .
C22 C23 H23A 108.8 . .
C24 C23 H23B 108.8 . .
C22 C23 H23B 108.8 . .
H23A C23 H23B 107.7 . .
C23 C24 S2 115.8(3) . .
C23 C24 H24A 108.3 . .
S2 C24 H24A 108.3 . .
C23 C24 H24B 108.3 . .
S2 C24 H24B 108.3 . .
H24A C24 H24B 107.4 . .
N2 C25 Fe2 178.1(4) . .
O3 C26 Fe2 175.3(4) . .
O4 C27 Fe2 179.3(5) . .
C41 C40 C45 113.1(4) . .
C41 C40 B2 126.4(4) . .
C45 C40 B2 120.2(4) . .
F26 C41 C42 115.0(4) . .
F26 C41 C40 120.4(4) . .
C42 C41 C40 124.6(4) . .
F27 C42 C43 119.7(4) . .
F27 C42 C41 120.9(4) . .
C43 C42 C41 119.4(4) . .
F28 C43 C42 120.0(4) . .
F28 C43 C44 120.8(5) . .
C42 C43 C44 119.2(4) . .
F29 C44 C43 119.3(4) . .
F29 C44 C45 121.6(4) . .
C43 C44 C45 119.0(4) . .
F30 C45 C44 115.9(4) . .
F30 C45 C40 119.4(4) . .
C44 C45 C40 124.6(4) . .
C50 N3 C48 111.5(4) . .
C50 N3 C52 111.6(4) . .
C48 N3 C52 106.9(4) . .
C50 N3 C46 107.6(4) . .
C48 N3 C46 109.5(4) . .
C52 N3 C46 109.8(4) . .
C47 C46 N3 116.0(5) . .
C47 C46 H46A 108.3 . .
N3 C46 H46A 108.3 . .
C47 C46 H46B 108.3 . .
N3 C46 H46B 108.3 . .
H46A C46 H46B 107.4 . .
C46 C47 H47A 109.5 . .
C46 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C46 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
N3 C48 C49 115.1(5) . .
N3 C48 H48A 108.5 . .
C49 C48 H48A 108.5 . .
N3 C48 H48B 108.5 . .
C49 C48 H48B 108.5 . .
H48A C48 H48B 107.5 . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
N3 C50 C51 113.5(5) . .
N3 C50 H50A 108.9 . .
C51 C50 H50A 108.9 . .
N3 C50 H50B 108.9 . .
C51 C50 H50B 108.9 . .
H50A C50 H50B 107.7 . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
N3 C52 C53 114.8(5) . .
N3 C52 H52A 108.6 . .
C53 C52 H52A 108.6 . .
N3 C52 H52B 108.6 . .
C53 C52 H52B 108.6 . .
H52A C52 H52B 107.5 . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C56 N4 C56 110.6(6) . 2
C56 N4 C54 106.8(3) . 2
C56 N4 C54 110.4(3) 2 2
C56 N4 C54 110.4(3) . .
C56 N4 C54 106.8(3) 2 .
C54 N4 C54 111.8(6) 2 .
N4 C54 C55 113.7(5) . .
N4 C54 H54A 108.8 . .
C55 C54 H54A 108.8 . .
N4 C54 H54B 108.8 . .
C55 C54 H54B 108.8 . .
H54A C54 H54B 107.7 . .
C54 C55 H55A 109.5 . .
C54 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C54 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
N4 C56 C57 114.7(4) . .
N4 C56 H56A 108.6 . .
C57 C56 H56A 108.6 . .
N4 C56 H56B 108.6 . .
C57 C56 H56B 108.6 . .
H56A C56 H56B 107.6 . .
C56 C57 H57A 109.5 . .
C56 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C56 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C58 N5 C58 105.0(5) 2 .
C58 N5 C60 111.0(3) 2 .
C58 N5 C60 112.0(3) . .
C58 N5 C60 112.0(3) 2 2
C58 N5 C60 111.0(3) . 2
C60 N5 C60 106.0(6) . 2
N5 C58 C59 114.9(5) . .
N5 C58 H58A 108.5 . .
C59 C58 H58A 108.5 . .
N5 C58 H58B 108.5 . .
C59 C58 H58B 108.5 . .
H58A C58 H58B 107.5 . .
C58 C59 H59A 109.5 . .
C58 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C58 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
N5 C60 C61 114.7(5) . .
N5 C60 H60A 108.6 . .
C61 C60 H60A 108.6 . .
N5 C60 H60B 108.6 . .
C61 C60 H60B 108.6 . .
H60A C60 H60B 107.6 . .
C60 C61 H61A 109.5 . .
C60 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C60 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C65 O5 C62 106.2(9) . .
O5 C62 C63 103.7(9) . .
O5 C62 H62A 111.0 . .
C63 C62 H62A 111.0 . .
O5 C62 H62B 111.0 . .
C63 C62 H62B 111.0 . .
H62A C62 H62B 109.0 . .
O5 C65 C64 111.5(8) . .
O5 C65 H65A 109.3 . .
C64 C65 H65A 109.3 . .
O5 C65 H65B 109.3 . .
C64 C65 H65B 109.3 . .
H65A C65 H65B 108.0 . .
C65 C64 C63 102.6(8) . .
C65 C64 H64A 111.3 . .
C63 C64 H64A 111.3 . .
C65 C64 H64B 111.3 . .
C63 C64 H64B 111.3 . .
H64A C64 H64B 109.2 . .
C64 C63 C62 106.1(9) . .
C64 C63 H63A 110.5 . .
C62 C63 H63A 110.5 . .
C64 C63 H63B 110.5 . .
C62 C63 H63B 110.5 . .
H63A C63 H63B 108.7 . .
C62B O5B C65B 109.0(8) . .
O5B C62B C63B 109.4(8) . .
O5B C62B H62C 109.8 . .
C63B C62B H62C 109.8 . .
O5B C62B H62D 109.8 . .
C63B C62B H62D 109.8 . .
H62C C62B H62D 108.2 . .
C62B C63B C64B 106.0(8) . .
C62B C63B H63C 110.5 . .
C64B C63B H63C 110.5 . .
C62B C63B H63D 110.5 . .
C64B C63B H63D 110.5 . .
H63C C63B H63D 108.7 . .
C63B C64B C65B 107.5(8) . .
C63B C64B H64C 110.2 . .
C65B C64B H64C 110.2 . .
C63B C64B H64D 110.2 . .
C65B C64B H64D 110.2 . .
H64C C64B H64D 108.5 . .
O5B C65B C64B 107.3(8) . .
O5B C65B H65C 110.3 . .
C64B C65B H65C 110.3 . .
O5B C65B H65D 110.3 . .
C64B C65B H65D 110.3 . .
H65C C65B H65D 108.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C3 1.758(5) .
Fe1 C2 1.764(5) .
Fe1 C1 1.874(5) .
Fe1 S2 2.2619(14) .
Fe1 S1 2.2723(12) .
Fe1 Fe2 2.5190(9) .
Fe2 C27 1.757(5) .
Fe2 C26 1.765(6) .
Fe2 C25 1.873(5) .
Fe2 S1 2.2559(12) .
Fe2 S2 2.2592(13) .
S1 C22 1.828(4) .
S2 C24 1.833(5) .
N1 C1 1.158(5) .
N1 B1 1.495(6) .
N2 C25 1.157(5) .
N2 B2 1.558(5) .
B1 C16 1.620(6) .
B1 C4 1.646(8) .
B1 C4B 1.648(9) .
B1 C10 1.689(5) .
B2 C34 1.634(6) .
B2 C40 1.636(6) .
B2 C28 1.651(8) .
B2 C28B 1.653(9) .
F1 C5 1.349(7) .
F2 C6 1.351(7) .
F3 C7 1.346(6) .
F4 C8 1.341(7) .
F5 C9 1.349(7) .
C4 C9 1.379(8) .
C4 C5 1.392(8) .
C5 C6 1.381(8) .
C6 C7 1.363(8) .
C7 C8 1.353(8) .
C8 C9 1.381(8) .
F1B C5B 1.348(7) .
F2B C6B 1.345(7) .
F3B C7B 1.348(6) .
F4B C8B 1.345(7) .
F5B C9B 1.347(7) .
C4B C9B 1.380(8) .
C4B C5B 1.390(8) .
C5B C6B 1.382(8) .
C6B C7B 1.367(9) .
C7B C8B 1.352(9) .
C8B C9B 1.378(9) .
F6 C11 1.342(5) .
F7 C12 1.343(5) .
F8 C13 1.335(5) .
F9 C14 1.343(5) .
F10 C15 1.362(4) .
F11 C17 1.350(5) .
F12 C18 1.345(5) .
F13 C19 1.350(5) .
F14 C20 1.349(5) .
F15 C21 1.361(5) .
F16 C29 1.345(6) .
F17 C30 1.340(6) .
F18 C31 1.342(6) .
F19 C32 1.340(6) .
F20 C33 1.350(6) .
C28 C33 1.376(8) .
C28 C29 1.388(7) .
C29 C30 1.399(7) .
C30 C31 1.359(8) .
C31 C32 1.350(8) .
C32 C33 1.390(7) .
F16B C29B 1.344(7) .
F17B C30B 1.340(7) .
F18B C31B 1.345(7) .
F19B C32B 1.342(7) .
F20B C33B 1.348(7) .
C28B C33B 1.375(9) .
C28B C29B 1.390(9) .
C29B C30B 1.399(9) .
C30B C31B 1.359(9) .
C31B C32B 1.348(9) .
C32B C33B 1.393(9) .
F21 C35 1.360(5) .
F22 C36 1.345(5) .
F23 C37 1.344(5) .
F24 C38 1.336(5) .
F25 C39 1.353(5) .
C34 C39 1.383(6) .
C34 C35 1.391(6) .
C35 C36 1.368(6) .
C36 C37 1.363(7) .
C37 C38 1.356(7) .
C38 C39 1.381(6) .
F26 C41 1.365(5) .
F27 C42 1.350(5) .
F28 C43 1.353(5) .
F29 C44 1.342(5) .
F30 C45 1.353(5) .
C2 O1 1.154(5) .
C3 O2 1.153(5) .
C10 C15 1.375(6) .
C10 C11 1.393(6) .
C11 C12 1.383(6) .
C12 C13 1.369(6) .
C13 C14 1.371(6) .
C14 C15 1.374(6) .
C16 C17 1.376(6) .
C16 C21 1.389(6) .
C17 C18 1.378(6) .
C18 C19 1.366(6) .
C19 C20 1.370(6) .
C20 C21 1.369(6) .
C22 C23 1.505(7) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.504(7) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C26 O3 1.156(5) .
C27 O4 1.161(5) .
C40 C41 1.377(6) .
C40 C45 1.386(6) .
C41 C42 1.372(6) .
C42 C43 1.366(7) .
C43 C44 1.371(6) .
C44 C45 1.371(6) .
N3 C50 1.499(6) .
N3 C48 1.505(6) .
N3 C52 1.512(6) .
N3 C46 1.527(6) .
C46 C47 1.487(8) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 C49 1.515(7) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 C51 1.528(8) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 C53 1.521(8) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
N4 C56 1.512(6) .
N4 C56 1.512(6) 2
N4 C54 1.519(6) 2
N4 C54 1.519(6) .
C54 C55 1.549(8) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 C57 1.530(8) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
N5 C58 1.507(6) 2
N5 C58 1.507(6) .
N5 C60 1.515(6) .
N5 C60 1.515(6) 2
C58 C59 1.513(8) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 C61 1.526(8) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
O5 C65 1.418(9) .
O5 C62 1.449(9) .
C62 C63 1.517(9) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C65 C64 1.484(9) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C64 C63 1.488(9) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
O5B C62B 1.430(9) .
O5B C65B 1.439(9) .
C62B C63B 1.464(9) .
C62B H62C 0.9900 .
C62B H62D 0.9900 .
C63B C64B 1.481(9) .
C63B H63C 0.9900 .
C63B H63D 0.9900 .
C64B C65B 1.488(9) .
C64B H64C 0.9900 .
C64B H64D 0.9900 .
C65B H65C 0.9900 .
C65B H65D 0.9900 .
