# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013


#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material 
#  of the CCDC or of third parties, and may not be copied or further 
#  disseminated in any form, whether machine-readable or not,  
#  except for the purpose of generating routine backup copies 
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and 
#  data retrieval see:
#                         www.ccdc.cam.ac.uk 
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively. 
#
####################################################################### 

data_mo_et205b_0mtest
_database_code_depnum_ccdc_archive 'CCDC 915453'
#TrackingRef '16132_web_deposit_cif_file_0_TsuhenMichelleChang_1355335941.Fe(Thiol2a)2.cif'
_audit_creation_date             2012-12-11
_audit_creation_method           
;
Olex2 1.2
(compiled Oct 26 2012 17:09:49, GUI svn.r4371)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C16 H16 Fe N6 S4, B F4, 2(C4 H8 O)'
_chemical_formula_sum            'C24 H32 B F4 Fe N6 O2 S4'
_chemical_formula_weight         707.46
_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'
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'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'
_cell_length_a                   10.8891(8)
_cell_length_b                   10.8996(7)
_cell_length_c                   25.8263(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.284(3)
_cell_angle_gamma                90.00
_cell_volume                     3056.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4645
_cell_measurement_temperature    100
_cell_measurement_theta_max      23.56
_cell_measurement_theta_min      2.45
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0642 before and 0.0545 after correction.
The Ratio of minimum to maximum transmission is 0.8833.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'dull black'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.031
_exptl_special_details           
;
?
;
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            25909
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.58
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_number_gt                3891
_reflns_number_total             5387
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         5387
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.011
_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/[\s^2^(Fo^2^)+(0.0298P)^2^+2.7119P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0850
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_olex2_refinement_description    
;
1. Fixed Uiso
At 1.2 times of:
{H12A,H12B} of C12, {H15C,H15D} of C15B, H3BC of C3B, {H14C,H14D} of C14B,
{H9AA,H9AB,H9BC,H9BD} of C9, {H14A,H14B} of C14, {H15A,H15B} of C15, H2A of
C2, H2BA of C2B, H4 of C4, {H13A,H13B,H13C,H13D} of C13, {H16A,H16B,H16C,
H16D} of C16, H4B of C4B, {H10A,H10B} of C10A, H3 of C3, H5 of C5, {H10C,
H10D} of C10B, H7B of C7B, H5B of C5B, H7 of C7, {H11A,H11B,H11C,H11D} of C11
2. Restrained distances
N2B-H2B = N3B-H3BB = N3B-H3BA = N3-H3B = N3-H3A = N2-H2
0.87 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C13 ~ C14 ~ C15 ~ C16: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C13) ~ Ueq, Uanis(C14) ~ Ueq, Uanis(C15) ~ Ueq, Uanis(C16) ~ Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Others
1-Sof(H9AB)=1-Sof(H9AB)=Sof(H9BC)=Sof(H9BD)=1-Sof(H9AB)=1-Sof(H9AB)=Sof(H11C)=
Sof(H11D)=1-Sof(H9AB)=1-Sof(H9AB)=1-Sof(H9AB)=Sof(C10B)=Sof(H10C)=Sof(H10D)
1-Sof(H16B)=1-Sof(H16B)=Sof(H16C)=Sof(H16D)=1-Sof(H16B)=1-Sof(H16B)=Sof(H13C)=
Sof(H13D)=1-Sof(H16B)=1-Sof(H16B)=1-Sof(H16B)=1-Sof(H16B)=1-Sof(H16B)=1-
Sof(H16B)=1-Sof(H16B)=Sof(O2B)=Sof(C15B)=Sof(H15C)=Sof(H15D)=Sof(C14B)=
Sof(H14C)=Sof(H14D)
5.a Secondary CH2 refined with riding coordinates:
C16(H16A,H16B), C16(H16C,H16D), C13(H13A,H13B), C13(H13C,H13D), C15(H15A,
H15B), C14(H14A,H14B), C15B(H15C,H15D), C14B(H14C,H14D), C9(H9AA,H9AB),
C9(H9BC,H9BD), C12(H12A,H12B), C11(H11A,H11B), C11(H11C,H11D), C10A(H10A,H10B),
C10B(H10C,H10D)
5.b Aromatic/amide H refined with riding coordinates:
C7(H7), C2B(H2BA), C2(H2A), C4(H4), C3B(H3BC), C5B(H5B), C7B(H7B), C5(H5),
C3(H3), C4B(H4B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.90265(4) 0.08753(4) 0.642817(16) 0.01758(12) Uani 1 1 d . . .
S2B S 1.02593(7) 0.23689(7) 0.60650(3) 0.01906(18) Uani 1 1 d . . .
S2 S 0.81343(7) 0.05518(7) 0.55901(3) 0.02346(19) Uani 1 1 d . . .
S1 S 0.98720(8) 0.13082(7) 0.72096(3) 0.02240(19) Uani 1 1 d . . .
S1B S 0.78220(8) -0.05418(7) 0.67278(3) 0.0266(2) Uani 1 1 d . . .
N1 N 1.0135(2) -0.0453(2) 0.62893(9) 0.0172(5) Uani 1 1 d . . .
F2 F 0.17692(17) 0.50237(15) 0.54671(7) 0.0336(5) Uani 1 1 d . . .
F4 F 0.07934(17) 0.68471(16) 0.53609(7) 0.0357(5) Uani 1 1 d . . .
F3 F 0.27053(18) 0.65863(18) 0.50765(8) 0.0412(5) Uani 1 1 d . . .
N1B N 0.7909(2) 0.2217(2) 0.65248(9) 0.0192(6) Uani 1 1 d . . .
N3 N 0.8935(3) -0.1236(3) 0.50149(11) 0.0277(7) Uani 1 1 d D . .
C7 C 1.0959(3) -0.1017(3) 0.65908(11) 0.0191(7) Uani 1 1 d . . .
H7 H 1.1398 -0.1651 0.6432 0.023 Uiso 1 1 calc R . .
N2 N 1.0009(2) -0.0939(2) 0.57898(10) 0.0219(6) Uani 1 1 d D . .
N2B N 0.8073(2) 0.3260(2) 0.62204(10) 0.0220(6) Uani 1 1 d D . .
C6 C 1.1295(3) -0.0811(3) 0.71300(11) 0.0185(7) Uani 1 1 d . . .
C2B C 0.6171(3) -0.0672(3) 0.74364(12) 0.0262(8) Uani 1 1 d . . .
H2BA H 0.6311 -0.1530 0.7413 0.031 Uiso 1 1 calc R . .
C8 C 0.9072(3) -0.0615(3) 0.54511(12) 0.0213(7) Uani 1 1 d . . .
F1 F 0.2437(2) 0.66868(18) 0.59389(8) 0.0458(5) Uani 1 1 d . . .
C1B C 0.6814(3) 0.0125(3) 0.71308(12) 0.0221(7) Uani 1 1 d . . .
N3B N 0.9301(3) 0.4523(2) 0.57897(11) 0.0261(6) Uani 1 1 d D . .
C6B C 0.6554(3) 0.1398(3) 0.71578(12) 0.0228(7) Uani 1 1 d . . .
C8B C 0.9143(3) 0.3450(3) 0.60201(11) 0.0200(7) Uani 1 1 d . . .
C2 C 1.1280(3) 0.0194(3) 0.79615(12) 0.0255(7) Uani 1 1 d . . .
H2A H 1.1010 0.0844 0.8170 0.031 Uiso 1 1 calc R . .
C4 C 1.2486(3) -0.1627(3) 0.78868(13) 0.0270(8) Uani 1 1 d . . .
H4 H 1.3017 -0.2239 0.8041 0.032 Uiso 1 1 calc R . .
C3B C 0.5343(3) -0.0249(3) 0.77690(13) 0.0296(8) Uani 1 1 d . . .
H3BC H 0.4923 -0.0812 0.7974 0.036 Uiso 1 1 calc R . .
C1 C 1.0860(3) 0.0148(3) 0.74345(12) 0.0208(7) Uani 1 1 d . . .
C5B C 0.5703(3) 0.1799(3) 0.75004(13) 0.0296(8) Uani 1 1 d . . .
H5B H 0.5527 0.2651 0.7521 0.036 Uiso 1 1 calc R . .
C7B C 0.7025(3) 0.2324(3) 0.68313(12) 0.0231(7) Uani 1 1 d . . .
H7B H 0.6644 0.3107 0.6841 0.028 Uiso 1 1 calc R . .
C5 C 1.2117(3) -0.1672(3) 0.73680(12) 0.0243(7) Uani 1 1 d . . .
H5 H 1.2427 -0.2307 0.7162 0.029 Uiso 1 1 calc R . .
C3 C 1.2069(3) -0.0669(3) 0.81840(12) 0.0282(8) Uani 1 1 d . . .
H3 H 1.2332 -0.0613 0.8542 0.034 Uiso 1 1 calc R . .
B1 B 0.1958(4) 0.6284(3) 0.54586(15) 0.0266(9) Uani 1 1 d . . .
C4B C 0.5116(3) 0.0999(3) 0.78072(13) 0.0324(8) Uani 1 1 d . . .
H4B H 0.4558 0.1295 0.8044 0.039 Uiso 1 1 calc R . .
O1 O 0.6470(3) 0.5152(2) 0.61556(11) 0.0658(9) Uani 1 1 d . B .
C16 C 0.6390(5) -0.1734(4) 0.4075(2) 0.0715(15) Uani 1 1 d U . .
H16A H 0.6267 -0.1903 0.3698 0.086 Uiso 0.721(5) 1 calc PR A 3
H16B H 0.6735 -0.2481 0.4250 0.086 Uiso 0.721(5) 1 calc PR A 3
H16C H 0.5597 -0.2174 0.4084 0.086 Uiso 0.279(5) 1 calc PR A 4
H16D H 0.7071 -0.2338 0.4081 0.086 Uiso 0.279(5) 1 calc PR A 4
C13 C 0.6420(4) 0.0335(4) 0.4215(3) 0.0856(18) Uani 1 1 d U . .
H13A H 0.6730 0.0868 0.4507 0.103 Uiso 0.721(5) 1 calc PR A 3
H13B H 0.6370 0.0827 0.3892 0.103 Uiso 0.721(5) 1 calc PR A 3
H13C H 0.5957 0.0901 0.4429 0.103 Uiso 0.279(5) 1 calc PR A 4
H13D H 0.7246 0.0693 0.4184 0.103 Uiso 0.279(5) 1 calc PR A 4
O2 O 0.7244(3) -0.0710(3) 0.41667(15) 0.0411(11) Uani 0.721(5) 1 d P A 3
C15 C 0.5273(6) -0.1438(6) 0.4269(3) 0.083(3) Uani 0.721(5) 1 d PU A 3
H15A H 0.5207 -0.1815 0.4614 0.099 Uiso 0.721(5) 1 calc PR A 3
H15B H 0.4578 -0.1729 0.4031 0.099 Uiso 0.721(5) 1 calc PR A 3
C14 C 0.5266(7) -0.0127(6) 0.4306(5) 0.130(4) Uani 0.721(5) 1 d PU A 3
H14A H 0.4639 0.0214 0.4048 0.155 Uiso 0.721(5) 1 calc PR A 3
H14B H 0.5048 0.0121 0.4656 0.155 Uiso 0.721(5) 1 calc PR A 3
O2B O 0.6564(10) -0.0873(8) 0.4492(4) 0.049(3) Uani 0.279(5) 1 d P A 4
C15B C 0.6397(15) -0.0874(13) 0.3599(5) 0.051(4) Uani 0.279(5) 1 d P A 4
H15C H 0.7248 -0.0740 0.3500 0.062 Uiso 0.279(5) 1 calc PR A 4
H15D H 0.5900 -0.1226 0.3298 0.062 Uiso 0.279(5) 1 calc PR A 4
C14B C 0.5863(16) 0.0264(18) 0.3762(6) 0.065(5) Uani 0.279(5) 1 d P A 4
H14C H 0.6066 0.0962 0.3539 0.077 Uiso 0.279(5) 1 calc PR A 4
H14D H 0.4959 0.0204 0.3776 0.077 Uiso 0.279(5) 1 calc PR A 4
C9 C 0.6661(4) 0.6321(3) 0.63696(16) 0.0491(11) Uani 1 1 d . . .
H9AA H 0.7519 0.6591 0.6335 0.059 Uiso 0.693(11) 1 calc PR B 1
H9AB H 0.6506 0.6317 0.6742 0.059 Uiso 0.693(11) 1 calc PR B 1
H9BC H 0.7434 0.6374 0.6596 0.059 Uiso 0.307(11) 1 calc PR B 2
H9BD H 0.5958 0.6602 0.6561 0.059 Uiso 0.307(11) 1 calc PR B 2
C12 C 0.5603(5) 0.5232(4) 0.57058(19) 0.0718(15) Uani 1 1 d . . .
H12A H 0.4750 0.5100 0.5802 0.086 Uiso 1 1 calc R B .
H12B H 0.5794 0.4621 0.5440 0.086 Uiso 1 1 calc R . .
C11 C 0.5768(5) 0.6490(6) 0.5516(2) 0.092(2) Uani 1 1 d . B .
H11A H 0.5065 0.6770 0.5280 0.110 Uiso 0.693(11) 1 calc PR B 1
H11B H 0.6549 0.6595 0.5348 0.110 Uiso 0.693(11) 1 calc PR B 1
H11C H 0.5919 0.6463 0.5143 0.110 Uiso 0.307(11) 1 calc PR B 2
H11D H 0.5003 0.6963 0.5552 0.110 Uiso 0.307(11) 1 calc PR B 2
C10A C 0.5800(7) 0.7136(5) 0.6082(3) 0.065(3) Uani 0.693(11) 1 d P B 1
H10A H 0.6114 0.7987 0.6074 0.078 Uiso 0.693(11) 1 calc PR B 1
H10B H 0.4980 0.7131 0.6224 0.078 Uiso 0.693(11) 1 calc PR B 1
C10B C 0.6756(16) 0.7084(11) 0.5792(5) 0.048(5) Uani 0.307(11) 1 d P B 2
H10C H 0.6614 0.7977 0.5825 0.057 Uiso 0.307(11) 1 calc PR B 2
H10D H 0.7548 0.6937 0.5638 0.057 Uiso 0.307(11) 1 calc PR B 2
H2 H 1.042(2) -0.158(2) 0.5728(11) 0.020(9) Uiso 1 1 d D . .
H3BA H 0.996(2) 0.465(3) 0.5645(12) 0.029(10) Uiso 1 1 d D . .
H3BB H 0.868(2) 0.502(3) 0.5716(14) 0.050(12) Uiso 1 1 d D . .
H3A H 0.941(3) -0.182(2) 0.4957(14) 0.039(11) Uiso 1 1 d D . .
H2B H 0.754(2) 0.383(2) 0.6225(13) 0.035(10) Uiso 1 1 d D . .
H3B H 0.835(3) -0.102(3) 0.4793(12) 0.046(12) Uiso 1 1 d D . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0208(2) 0.0141(2) 0.0177(2) 0.00184(18) 0.00037(18) -0.00181(18)
S2B 0.0225(4) 0.0171(4) 0.0173(4) 0.0018(3) -0.0006(3) -0.0027(3)
S2 0.0249(4) 0.0210(4) 0.0233(4) -0.0010(3) -0.0055(3) -0.0011(3)
S1 0.0339(5) 0.0159(4) 0.0169(4) 0.0011(3) -0.0011(3) 0.0009(4)
S1B 0.0323(5) 0.0155(4) 0.0330(5) 0.0016(4) 0.0099(4) -0.0047(3)
N1 0.0213(14) 0.0163(12) 0.0140(13) 0.0000(11) 0.0012(11) -0.0041(11)
F2 0.0387(12) 0.0191(9) 0.0437(12) 0.0031(9) 0.0086(9) 0.0013(8)
F4 0.0353(12) 0.0310(10) 0.0405(12) 0.0001(9) 0.0009(9) 0.0084(9)
F3 0.0380(12) 0.0448(12) 0.0425(12) 0.0097(10) 0.0136(10) -0.0083(10)
N1B 0.0224(14) 0.0134(12) 0.0214(14) 0.0050(11) -0.0002(11) -0.0047(11)
N3 0.0348(19) 0.0248(16) 0.0223(16) -0.0050(14) -0.0062(14) 0.0005(15)
C7 0.0169(16) 0.0187(15) 0.0223(17) 0.0014(14) 0.0047(13) -0.0009(13)
N2 0.0277(16) 0.0195(14) 0.0186(14) -0.0037(12) 0.0016(12) 0.0034(13)
N2B 0.0249(16) 0.0159(13) 0.0259(15) 0.0060(12) 0.0059(13) 0.0016(12)
C6 0.0132(15) 0.0225(16) 0.0199(16) 0.0031(14) 0.0016(13) -0.0029(13)
C2B 0.0254(18) 0.0227(17) 0.0303(19) 0.0075(15) 0.0011(15) -0.0028(15)
C8 0.0255(18) 0.0193(16) 0.0186(17) 0.0015(14) -0.0012(14) -0.0074(14)
F1 0.0572(14) 0.0449(12) 0.0335(12) -0.0049(10) -0.0089(10) -0.0056(11)
C1B 0.0200(17) 0.0217(16) 0.0243(18) 0.0031(14) 0.0007(14) -0.0029(14)
N3B 0.0315(18) 0.0190(14) 0.0286(16) 0.0073(13) 0.0082(14) -0.0017(14)
C6B 0.0174(17) 0.0238(16) 0.0273(18) 0.0073(15) 0.0030(14) -0.0011(14)
C8B 0.0265(18) 0.0176(16) 0.0152(16) 0.0002(13) -0.0031(14) -0.0036(14)
C2 0.035(2) 0.0224(16) 0.0192(17) -0.0004(14) 0.0006(15) -0.0042(15)
C4 0.0192(17) 0.0314(18) 0.0296(19) 0.0072(16) -0.0043(15) 0.0004(15)
C3B 0.0234(18) 0.0308(18) 0.035(2) 0.0149(16) 0.0026(15) -0.0028(15)
C1 0.0212(17) 0.0192(16) 0.0220(17) 0.0047(14) 0.0015(14) -0.0058(13)
C5B 0.0246(19) 0.0252(17) 0.040(2) 0.0076(16) 0.0077(16) 0.0027(15)
C7B 0.0233(18) 0.0178(16) 0.0280(18) -0.0003(14) 0.0006(15) 0.0021(14)
C5 0.0193(17) 0.0265(17) 0.0271(18) 0.0023(15) 0.0014(14) 0.0010(14)
C3 0.0307(19) 0.0325(19) 0.0203(17) 0.0067(15) -0.0049(15) -0.0068(16)
B1 0.027(2) 0.0237(19) 0.029(2) 0.0014(17) -0.0009(18) 0.0027(17)
C4B 0.0248(19) 0.037(2) 0.036(2) 0.0092(17) 0.0108(16) 0.0056(16)
O1 0.077(2) 0.0442(16) 0.069(2) -0.0249(15) -0.0424(17) 0.0338(15)
C16 0.065(3) 0.068(3) 0.082(4) -0.040(3) 0.006(3) -0.017(3)
C13 0.054(3) 0.059(3) 0.139(6) 0.035(3) -0.018(3) 0.004(3)
O2 0.026(2) 0.060(3) 0.037(2) 0.0040(19) 0.0023(17) 0.0026(18)
C15 0.041(4) 0.063(4) 0.144(7) 0.004(5) 0.012(4) -0.012(3)
C14 0.058(5) 0.057(5) 0.282(13) 0.052(6) 0.071(6) 0.025(4)
O2B 0.073(8) 0.039(5) 0.031(6) -0.005(5) -0.025(6) -0.009(5)
C15B 0.068(11) 0.061(10) 0.027(8) -0.011(7) 0.019(7) -0.027(9)
C14B 0.058(11) 0.109(15) 0.025(8) 0.003(9) -0.004(8) 0.021(10)
C9 0.047(3) 0.046(2) 0.052(3) -0.025(2) -0.013(2) 0.013(2)
C12 0.077(3) 0.069(3) 0.063(3) -0.029(3) -0.031(3) 0.036(3)
C11 0.057(3) 0.151(6) 0.062(4) 0.051(4) -0.031(3) -0.025(4)
C10A 0.051(5) 0.021(3) 0.118(7) -0.007(3) -0.036(5) 0.000(3)
C10B 0.081(13) 0.033(7) 0.030(7) -0.010(6) 0.012(7) -0.006(7)
_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 S2B 2.3494(8) . ?
Fe1 S2 2.3321(9) . ?
Fe1 S1 2.2058(9) . ?
Fe1 S1B 2.2038(9) . ?
Fe1 N1 1.935(2) . ?
Fe1 N1B 1.931(2) . ?
S2B C8B 1.690(3) . ?
S2 C8 1.686(3) . ?
S1 C1 1.732(3) . ?
S1B C1B 1.728(3) . ?
N1 C7 1.299(4) . ?
N1 N2 1.392(3) . ?
F2 B1 1.390(4) . ?
F4 B1 1.415(4) . ?
F3 B1 1.365(4) . ?
N1B N2B 1.401(3) . ?
N1B C7B 1.297(4) . ?
N3 C8 1.313(4) . ?
C7 C6 1.431(4) . ?
N2 C8 1.340(4) . ?
N2B C8B 1.326(4) . ?
C6 C1 1.411(4) . ?
C6 C5 1.407(4) . ?
C2B C1B 1.397(4) . ?
C2B C3B 1.371(4) . ?
F1 B1 1.381(4) . ?
C1B C6B 1.418(4) . ?
N3B C8B 1.329(4) . ?
C6B C5B 1.398(4) . ?
C6B C7B 1.434(4) . ?
C2 C1 1.404(4) . ?
C2 C3 1.371(4) . ?
C4 C5 1.371(4) . ?
C4 C3 1.392(5) . ?
C3B C4B 1.387(4) . ?
C5B C4B 1.369(4) . ?
O1 C9 1.398(4) . ?
O1 C12 1.444(5) . ?
C16 O2 1.461(5) . ?
C16 C15 1.388(8) . ?
C16 O2B 1.430(10) . ?
C16 C15B 1.548(14) . ?
C13 O2 1.461(6) . ?
C13 C14 1.390(8) . ?
C13 O2B 1.500(10) . ?
C13 C14B 1.278(15) . ?
C15 C14 1.432(9) . ?
C15B C14B 1.45(2) . ?
C9 C10A 1.455(6) . ?
C9 C10B 1.719(13) . ?
C12 C11 1.471(7) . ?
C11 C10A 1.620(9) . ?
C11 C10B 1.403(15) . ?
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
S2 Fe1 S2B 86.85(3) . . ?
S1 Fe1 S2B 90.30(3) . . ?
S1 Fe1 S2 176.33(3) . . ?
S1B Fe1 S2B 176.98(4) . . ?
S1B Fe1 S2 90.13(3) . . ?
S1B Fe1 S1 92.71(3) . . ?
N1 Fe1 S2B 93.54(7) . . ?
N1 Fe1 S2 86.39(7) . . ?
N1 Fe1 S1 96.10(7) . . ?
N1 Fe1 S1B 86.35(7) . . ?
N1B Fe1 S2B 84.92(7) . . ?
N1B Fe1 S2 90.66(7) . . ?
N1B Fe1 S1 86.78(8) . . ?
N1B Fe1 S1B 95.04(7) . . ?
N1B Fe1 N1 176.74(10) . . ?
C8B S2B Fe1 94.66(11) . . ?
C8 S2 Fe1 95.43(11) . . ?
C1 S1 Fe1 110.91(11) . . ?
C1B S1B Fe1 109.75(10) . . ?
C7 N1 Fe1 131.0(2) . . ?
C7 N1 N2 113.1(2) . . ?
N2 N1 Fe1 115.91(18) . . ?
N2B N1B Fe1 115.69(19) . . ?
C7B N1B Fe1 130.6(2) . . ?
C7B N1B N2B 113.7(2) . . ?
N1 C7 C6 128.6(3) . . ?
C8 N2 N1 121.5(3) . . ?
C8B N2B N1B 119.9(3) . . ?
C1 C6 C7 126.0(3) . . ?
C5 C6 C7 115.3(3) . . ?
C5 C6 C1 118.7(3) . . ?
C3B C2B C1B 121.7(3) . . ?
N3 C8 S2 122.6(3) . . ?
N3 C8 N2 117.1(3) . . ?
N2 C8 S2 120.2(2) . . ?
C2B C1B S1B 116.5(2) . . ?
C2B C1B C6B 118.0(3) . . ?
C6B C1B S1B 125.4(2) . . ?
C1B C6B C7B 125.3(3) . . ?
C5B C6B C1B 118.8(3) . . ?
C5B C6B C7B 115.8(3) . . ?
N2B C8B S2B 120.8(2) . . ?
N2B C8B N3B 117.3(3) . . ?
N3B C8B S2B 121.8(3) . . ?
C3 C2 C1 122.0(3) . . ?
C5 C4 C3 118.8(3) . . ?
C2B C3B C4B 120.2(3) . . ?
C6 C1 S1 125.4(2) . . ?
C2 C1 S1 116.6(2) . . ?
C2 C1 C6 117.9(3) . . ?
C4B C5B C6B 121.8(3) . . ?
N1B C7B C6B 127.6(3) . . ?
C4 C5 C6 122.3(3) . . ?
C2 C3 C4 120.2(3) . . ?
F2 B1 F4 107.4(3) . . ?
F3 B1 F2 110.3(3) . . ?
F3 B1 F4 110.0(3) . . ?
F3 B1 F1 111.6(3) . . ?
F1 B1 F2 110.3(3) . . ?
F1 B1 F4 107.2(3) . . ?
C5B C4B C3B 119.4(3) . . ?
C9 O1 C12 109.4(3) . . ?
O2 C16 C15B 68.0(6) . . ?
C15 C16 O2 109.2(4) . . ?
C15 C16 O2B 69.3(6) . . ?
C15 C16 C15B 101.7(8) . . ?
O2B C16 O2 47.9(5) . . ?
O2B C16 C15B 101.1(7) . . ?
O2 C13 O2B 46.7(5) . . ?
C14 C13 O2 107.5(4) . . ?
C14 C13 O2B 70.4(6) . . ?
C14B C13 O2 97.3(9) . . ?
C14B C13 C14 76.1(9) . . ?
C14B C13 O2B 114.1(10) . . ?
C16 O2 C13 102.8(3) . . ?
C16 C15 C14 105.4(6) . . ?
C13 C14 C15 109.9(6) . . ?
C16 O2B C13 102.4(7) . . ?
C14B C15B C16 105.1(10) . . ?
C13 C14B C15B 98.4(12) . . ?
O1 C9 C10A 106.5(3) . . ?
O1 C9 C10B 96.6(5) . . ?
C10A C9 C10B 48.6(6) . . ?
O1 C12 C11 103.6(4) . . ?
C12 C11 C10A 95.7(4) . . ?
C10B C11 C12 111.7(6) . . ?
C10B C11 C10A 51.5(6) . . ?
C9 C10A C11 99.5(5) . . ?
C11 C10B C9 97.1(8) . . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3A S2B 0.847(18) 2.75(3) 3.231(3) 117(3) 3_756
N2B H2B O1 0.858(18) 1.846(19) 2.699(4) 172(3) .
N3 H3B O2 0.854(18) 1.97(2) 2.813(5) 167(4) .
N3 H3B O2B 0.854(18) 2.05(2) 2.851(10) 156(3) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 S2B C8B N2B 6.4(2) . . . . ?
Fe1 S2B C8B N3B -174.3(2) . . . . ?
Fe1 S2 C8 N3 175.7(3) . . . . ?
Fe1 S2 C8 N2 -4.8(2) . . . . ?
Fe1 S1 C1 C6 13.3(3) . . . . ?
Fe1 S1 C1 C2 -168.5(2) . . . . ?
Fe1 S1B C1B C2B -166.9(2) . . . . ?
Fe1 S1B C1B C6B 16.0(3) . . . . ?
Fe1 N1 C7 C6 0.0(5) . . . . ?
Fe1 N1 N2 C8 -8.5(3) . . . . ?
Fe1 N1B N2B C8B -21.0(3) . . . . ?
Fe1 N1B C7B C6B -6.4(5) . . . . ?
S2B Fe1 S2 C8 94.00(11) . . . . ?
S2B Fe1 S1B C1B -112.4(7) . . . . ?
S2B Fe1 N1 C7 100.5(3) . . . . ?
S2B Fe1 N1 N2 -82.71(18) . . . . ?
S2B Fe1 N1B N2B 19.02(18) . . . . ?
S2B Fe1 N1B C7B -160.3(3) . . . . ?
S2 Fe1 S2B C8B 78.33(10) . . . . ?
S2 Fe1 S1B C1B -113.98(11) . . . . ?
S2 Fe1 N1 C7 -172.9(3) . . . . ?
S2 Fe1 N1 N2 3.90(18) . . . . ?
S2 Fe1 N1B N2B -67.76(19) . . . . ?
S2 Fe1 N1B C7B 113.0(3) . . . . ?
S1 Fe1 S2B C8B -99.35(10) . . . . ?
S1 Fe1 S1B C1B 63.70(11) . . . . ?
S1 Fe1 N1 C7 9.8(3) . . . . ?
S1 Fe1 N1 N2 -173.39(17) . . . . ?
S1 Fe1 N1B N2B 109.60(19) . . . . ?
S1 Fe1 N1B C7B -69.7(3) . . . . ?
S1B Fe1 S2B C8B 76.8(7) . . . . ?
S1B Fe1 S2 C8 -86.08(11) . . . . ?
S1B Fe1 S1 C1 72.82(11) . . . . ?
S1B Fe1 N1 C7 -82.5(3) . . . . ?
S1B Fe1 N1 N2 94.27(18) . . . . ?
S1B Fe1 N1B C7B 22.8(3) . . . . ?
S1B C1B C6B C5B 179.3(2) . . . . ?
S1B C1B C6B C7B 4.3(5) . . . . ?
N1 Fe1 S2B C8B 164.52(12) . . . . ?
N1 Fe1 S2 C8 0.25(12) . . . . ?
N1 Fe1 S1 C1 -13.80(13) . . . . ?
N1 Fe1 S1B C1B 159.65(13) . . . . ?
N1 C7 C6 C1 -6.4(5) . . . . ?
N1 C7 C6 C5 172.4(3) . . . . ?
N1 N2 C8 S2 9.2(4) . . . . ?
N1 N2 C8 N3 -171.2(3) . . . . ?
N1B Fe1 S2B C8B -12.61(12) . . . . ?
N1B Fe1 S2 C8 178.88(12) . . . . ?
N1B Fe1 S1 C1 167.72(13) . . . . ?
N1B Fe1 S1B C1B -23.30(13) . . . . ?
N1B N2B C8B S2B 7.5(4) . . . . ?
N1B N2B C8B N3B -171.9(3) . . . . ?
C7 N1 N2 C8 168.9(3) . . . . ?
C7 C6 C1 S1 -2.7(4) . . . . ?
C7 C6 C1 C2 179.1(3) . . . . ?
C7 C6 C5 C4 -177.3(3) . . . . ?
N2 N1 C7 C6 -176.9(3) . . . . ?
N2B N1B C7B C6B 174.3(3) . . . . ?
C2B C1B C6B C5B 2.2(4) . . . . ?
C2B C1B C6B C7B -172.8(3) . . . . ?
C2B C3B C4B C5B 1.6(5) . . . . ?
C1B C2B C3B C4B 0.4(5) . . . . ?
C1B C6B C5B C4B -0.2(5) . . . . ?
C1B C6B C7B N1B -12.8(5) . . . . ?
C6B C5B C4B C3B -1.7(5) . . . . ?
C3B C2B C1B S1B -179.7(3) . . . . ?
C3B C2B C1B C6B -2.4(5) . . . . ?
C1 C6 C5 C4 1.5(4) . . . . ?
C1 C2 C3 C4 0.4(5) . . . . ?
C5B C6B C7B N1B 172.0(3) . . . . ?
C7B N1B N2B C8B 158.4(3) . . . . ?
C7B C6B C5B C4B 175.3(3) . . . . ?
C5 C6 C1 S1 178.6(2) . . . . ?
C5 C6 C1 C2 0.4(4) . . . . ?
C5 C4 C3 C2 1.5(5) . . . . ?
C3 C2 C1 S1 -179.7(2) . . . . ?
C3 C2 C1 C6 -1.4(4) . . . . ?
C3 C4 C5 C6 -2.5(5) . . . . ?
O1 C9 C10A C11 -33.1(6) . . . . ?
O1 C9 C10B C11 43.0(8) . . . . ?
O1 C12 C11 C10A -44.3(5) . . . . ?
O1 C12 C11 C10B 6.4(9) . . . . ?
C16 C15 C14 C13 -9.0(11) . . . . ?
C16 C15B C14B C13 43.0(14) . . . . ?
O2 C16 C15 C14 20.3(9) . . . . ?
O2 C16 O2B C13 55.9(6) . . . . ?
O2 C16 C15B C14B -67.7(10) . . . . ?
O2 C13 C14 C15 -5.6(11) . . . . ?
O2 C13 O2B C16 -57.5(6) . . . . ?
O2 C13 C14B C15B 6.6(12) . . . . ?
C15 C16 O2 C13 -23.3(7) . . . . ?
C15 C16 O2B C13 -88.7(7) . . . . ?
C15 C16 C15B C14B 38.5(12) . . . . ?
C14 C13 O2 C16 17.1(8) . . . . ?
C14 C13 O2B C16 83.2(8) . . . . ?
C14 C13 C14B C15B -99.7(12) . . . . ?
O2B C16 O2 C13 -58.3(6) . . . . ?
O2B C16 C15 C14 47.4(8) . . . . ?
O2B C16 C15B C14B -32.4(13) . . . . ?
O2B C13 O2 C16 55.8(5) . . . . ?
O2B C13 C14 C15 -34.5(8) . . . . ?
O2B C13 C14B C15B -38.9(15) . . . . ?
C15B C16 O2 C13 71.8(7) . . . . ?
C15B C16 C15 C14 -50.2(9) . . . . ?
C15B C16 O2B C13 9.7(10) . . . . ?
C14B C13 O2 C16 -60.6(10) . . . . ?
C14B C13 C14 C15 87.8(12) . . . . ?
C14B C13 O2B C16 19.1(13) . . . . ?
C9 O1 C12 C11 27.4(5) . . . . ?
C12 O1 C9 C10A 5.9(6) . . . . ?
C12 O1 C9 C10B -42.8(7) . . . . ?
C12 C11 C10A C9 47.3(5) . . . . ?
C12 C11 C10B C9 -29.5(10) . . . . ?
C10A C9 C10B C11 -63.2(9) . . . . ?
C10A C11 C10B C9 50.2(5) . . . . ?
C10B C9 C10A C11 51.1(7) . . . . ?
C10B C11 C10A C9 -66.0(8) . . . . ?


data_mo_et203e_0ma
_database_code_depnum_ccdc_archive 'CCDC 915454'
#TrackingRef '16133_web_deposit_cif_file_1_TsuhenMichelleChang_1355335941.Fe(Thiol2b)2.cif'
_audit_creation_date             2012-12-11
_audit_creation_method           
;
Olex2 1.2
(compiled Oct 26 2012 17:09:49, GUI svn.r4371)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         
'C18 H19 Fe N6 S4, B F4, 0.75(C3 H6 O), 0.25(C6 H11)'
_chemical_formula_sum            'C21 H27 B F4 Fe N6 O S4'
_chemical_formula_weight         650.39
_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'
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'
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'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 'x+1/2, -y+1/2, -z'
3 '-x, y+1/2, -z+1/2'
4 '-x+1/2, -y, z+1/2'
5 '-x, -y, -z'
6 '-x-1/2, y-1/2, z'
7 'x, -y-1/2, z-1/2'
8 'x-1/2, y, -z-1/2'
_cell_length_a                   18.6075(8)
_cell_length_b                   15.6202(7)
_cell_length_c                   19.2840(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5605.0(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7973
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.43
_cell_measurement_theta_min      2.38
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0663 before and 0.0563 after correction.
The Ratio of minimum to maximum transmission is 0.7630.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
?
;
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            49096
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.00
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_number_gt                3923
_reflns_number_total             5132
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         5132
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0312
_refine_ls_restrained_S_all      1.040
_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/[\s^2^(Fo^2^)+(0.0286P)^2^+6.2022P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0806
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_olex2_refinement_description    
;
1. Fixed Uiso
At 1.2 times of:
{H13A,H13B} of C13, H4B of C4B, H5B of C5B, {H12A,H12B} of C12A, H2A of C2,
{H11A,H11B} of C11A, H3A of C3, H7 of C7, H4 of C4, H3B of C3B, H2BA of C2B,
H7B of C7B, {H14A,H14B} of C14, H5 of C5
At 1.5 times of:
{H9BA,H9BB,H9BC} of C9B, {H9A,H9B,H9C} of C9, {H10A,H10B,H10C} of C10A,
{H10D,H10E,H10F} of C10, {H12C,H12D,H12E} of C12
2. Restrained distances
H12A-C12A = C12A-H12B
0.99 with sigma of 0.02
H11A-C11A = C11A-H11A
0.99 with sigma of 0.02
C11A-C10A = C12A-C11A
1.54 with sigma of 0.02
C13-C12A
1.54 with sigma of 0.02
C15-C14
1.54 with sigma of 0.02
C14-C13
1.54 with sigma of 0.02
H12A-H12B
1.456 with sigma of 0.04
H11A-H11B
1.456 with sigma of 0.04
3. Rigid bond restraints
C10A, C11A, C12A
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
C10, C11, C12
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C11) ~ Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C11A) ~ Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(F4) = Uanis(F4A)
Uanis(C10) = Uanis(C10A)
Uanis(C11) = Uanis(C11A)
Uanis(C12) = Uanis(C12A)
Uanis(F2) = Uanis(F2A)
5. Others
Sof(F4)=1-Sof(F4A)
Sof(F2)=1-Sof(F2A)
Fixed Sof: O1(0.75) C12(0.75) H12C(0.75) H12D(0.75) H12E(0.75) C11(0.75)
C10(0.75) H10D(0.75) H10E(0.75) H10F(0.75) C15(0.25) C14(0.25) H14A(0.25)
H14B(0.25) C13(0.25) H13A(0.25) H13B(0.25) C10A(0.25) H10A(0.25) H10B(0.25)
H10C(0.25) C11A(0.25) H11A(0.25) H11B(0.25) C12A(0.25) H12A(0.25) H12B(0.25)
6.a Secondary CH2 refined with riding coordinates:
C14(H14A,H14B), C13(H13A,H13B), C11A(H11A,H11B), C12A(H12A,H12B)
6.b Aromatic/amide H refined with riding coordinates:
C7B(H7B), C2B(H2BA), C3B(H3B), C4B(H4B), C5B(H5B), C7(H7), C2(H2A), C3(H3A),
C4(H4), C5(H5)
6.c Idealised Me refined as rotating group:
C9B(H9BA,H9BB,H9BC), C9(H9A,H9B,H9C), C12(H12C,H12D,H12E), C10(H10D,H10E,
H10F), C10A(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.151304(17) 0.74885(2) 0.243479(16) 0.01560(10) Uani 1 1 d . A 6
S2B S 0.06293(3) 0.80812(4) 0.31602(3) 0.02192(15) Uani 1 1 d . A 6
S1B S 0.22798(3) 0.68465(4) 0.17344(3) 0.02013(15) Uani 1 1 d . A 6
S2 S 0.05309(3) 0.68971(4) 0.18417(3) 0.01999(15) Uani 1 1 d . A 6
S1 S 0.23677(3) 0.81379(4) 0.30284(3) 0.02196(15) Uani 1 1 d . A 6
F2 F 0.0849(8) 0.0887(9) 1.0129(7) 0.0336(12) Uani 0.287(19) 1 d P B 1
F3 F 0.08010(10) 0.00461(12) 0.92479(9) 0.0511(5) Uani 1 1 d . B .
F4 F 0.0718(3) -0.0494(4) 1.0210(3) 0.0413(9) Uani 0.389(5) 1 d P B 1
F1 F 0.17929(9) 0.00306(11) 0.99345(9) 0.0422(4) Uani 1 1 d . B .
N3 N -0.02714(12) 0.78935(16) 0.10516(11) 0.0242(5) Uani 1 1 d . A .
N2B N 0.08912(11) 0.64724(15) 0.34850(11) 0.0222(5) Uani 1 1 d . A .
N1B N 0.15251(10) 0.65696(13) 0.31028(10) 0.0181(4) Uani 1 1 d . . .
N1 N 0.14431(10) 0.83970(13) 0.17594(10) 0.0172(4) Uani 1 1 d . . .
N2 N 0.07673(11) 0.84907(14) 0.14488(11) 0.0194(5) Uani 1 1 d . A .
C1 C 0.28781(13) 0.87463(15) 0.24573(13) 0.0217(6) Uani 1 1 d . . .
O1 O 0.10875(16) 0.7249(3) 0.50589(13) 0.0616(11) Uani 0.75 1 d P C 1
C8B C 0.04541(13) 0.71520(16) 0.35742(12) 0.0210(6) Uani 1 1 d . . .
C7B C 0.20223(13) 0.60160(16) 0.32529(13) 0.0222(6) Uani 1 1 d . A .
H7B H 0.1929 0.5640 0.3629 0.027 Uiso 1 1 calc R . .
C6B C 0.27042(13) 0.59183(16) 0.29013(13) 0.0225(6) Uani 1 1 d . . .
C1B C 0.28610(13) 0.62420(15) 0.22340(13) 0.0219(6) Uani 1 1 d . A .
C2B C 0.35279(13) 0.60344(17) 0.19357(15) 0.0291(6) Uani 1 1 d . . .
H2BA H 0.3635 0.6228 0.1480 0.035 Uiso 1 1 calc R A .
C3B C 0.40303(15) 0.55546(18) 0.22910(17) 0.0358(7) Uani 1 1 d . A .
H3B H 0.4482 0.5434 0.2083 0.043 Uiso 1 1 calc R . .
C4B C 0.38792(15) 0.52484(17) 0.29485(17) 0.0357(7) Uani 1 1 d . . .
H4B H 0.4229 0.4927 0.3196 0.043 Uiso 1 1 calc R A .
C5B C 0.32221(15) 0.54114(17) 0.32406(15) 0.0314(7) Uani 1 1 d . A .
H5B H 0.3113 0.5177 0.3683 0.038 Uiso 1 1 calc R . .
N3B N -0.01099(11) 0.70436(14) 0.39892(10) 0.0261(5) Uani 1 1 d . A .
C9B C -0.06379(16) 0.77233(19) 0.40888(15) 0.0374(7) Uani 1 1 d . . .
H9BA H -0.0412 0.8206 0.4330 0.056 Uiso 1 1 calc R A .
H9BB H -0.1039 0.7506 0.4367 0.056 Uiso 1 1 calc R . .
H9BC H -0.0817 0.7915 0.3637 0.056 Uiso 1 1 calc R . .
C8 C 0.03256(13) 0.78094(16) 0.14154(11) 0.0184(5) Uani 1 1 d . . .
C9 C -0.08242(14) 0.72360(19) 0.10244(14) 0.0306(7) Uani 1 1 d . . .
H9A H -0.0630 0.6723 0.0800 0.046 Uiso 1 1 calc R A .
H9B H -0.1236 0.7448 0.0759 0.046 Uiso 1 1 calc R . .
H9C H -0.0978 0.7094 0.1497 0.046 Uiso 1 1 calc R . .
C7 C 0.19252(13) 0.89280(15) 0.15347(13) 0.0198(5) Uani 1 1 d . A .
H7 H 0.1795 0.9276 0.1151 0.024 Uiso 1 1 calc R . .
C6 C 0.26407(13) 0.90432(15) 0.18089(13) 0.0209(5) Uani 1 1 d . A .
C2 C 0.35682(14) 0.89886(17) 0.26799(15) 0.0284(6) Uani 1 1 d . A .
H2A H 0.3736 0.8805 0.3121 0.034 Uiso 1 1 calc R . .
C3 C 0.40048(15) 0.94885(18) 0.22689(16) 0.0346(7) Uani 1 1 d . . .
H3A H 0.4471 0.9640 0.2429 0.042 Uiso 1 1 calc R A .
C4 C 0.37759(15) 0.97739(17) 0.16271(16) 0.0336(7) Uani 1 1 d . A .
H4 H 0.4083 1.0111 0.1344 0.040 Uiso 1 1 calc R . .
C5 C 0.30981(14) 0.95612(16) 0.14070(14) 0.0271(6) Uani 1 1 d . . .
H5 H 0.2933 0.9769 0.0972 0.033 Uiso 1 1 calc R A .
C12 C 0.1606(6) 0.8612(10) 0.4893(15) 0.058(2) Uani 0.75 1 d PU C 1
H12C H 0.1536 0.8770 0.4406 0.086 Uiso 0.75 1 calc PR C 1
H12D H 0.2053 0.8867 0.5065 0.086 Uiso 0.75 1 calc PR C 1
H12E H 0.1201 0.8824 0.5169 0.086 Uiso 0.75 1 calc PR C 1
C11 C 0.1647(6) 0.7672(8) 0.4954(5) 0.0315(16) Uani 0.75 1 d PU C 1
C10 C 0.2344(9) 0.7251(14) 0.4875(11) 0.046(2) Uani 0.75 1 d PU C 1
H10D H 0.2302 0.6648 0.5007 0.070 Uiso 0.75 1 calc PR C 1
H10E H 0.2699 0.7533 0.5174 0.070 Uiso 0.75 1 calc PR C 1
H10F H 0.2500 0.7291 0.4390 0.070 Uiso 0.75 1 calc PR C 1
B1 B 0.10720(17) 0.0211(2) 0.99042(15) 0.0254(7) Uani 1 1 d . . .
F4A F 0.07129(19) -0.0113(3) 1.0489(2) 0.0413(9) Uani 0.611(5) 1 d P B 2
H2B H 0.0856(13) 0.6065(16) 0.3731(12) 0.013(7) Uiso 1 1 d . . .
H2 H 0.0742(14) 0.8838(17) 0.1156(13) 0.020(7) Uiso 1 1 d . . .
C15 C 0.0000 1.0000 0.5000 0.078(4) Uani 0.50 2 d SPD . 2
C14 C 0.0720(8) 0.9768(10) 0.4805(8) 0.069(5) Uani 0.25 1 d PD D 2
H14A H 0.1072 1.0149 0.5037 0.083 Uiso 0.25 1 calc PR D 2
H14B H 0.0783 0.9822 0.4297 0.083 Uiso 0.25 1 calc PR D 2
C13 C 0.0836(8) 0.8843(9) 0.5031(7) 0.055(4) Uani 0.25 1 d PD D 2
H13A H 0.0691 0.8782 0.5523 0.066 Uiso 0.25 1 calc PR D 2
H13B H 0.0523 0.8465 0.4751 0.066 Uiso 0.25 1 calc PR D 2
C10A C 0.233(3) 0.719(5) 0.494(4) 0.046(2) Uani 0.25 1 d PDU D 2
H10A H 0.2582 0.7536 0.4591 0.070 Uiso 0.25 1 calc PR D 2
H10B H 0.2278 0.6605 0.4773 0.070 Uiso 0.25 1 calc PR D 2
H10C H 0.2607 0.7194 0.5373 0.070 Uiso 0.25 1 calc PR D 2
C11A C 0.158(2) 0.758(3) 0.5074(19) 0.0315(16) Uani 0.25 1 d PDU D 2
H11A H 0.1224 0.7320 0.4757 0.038 Uiso 0.25 1 calc PRD D 2
H11B H 0.1429 0.7463 0.5557 0.038 Uiso 0.25 1 calc PRD D 2
C12A C 0.1610(16) 0.856(3) 0.495(5) 0.058(2) Uani 0.25 1 d PDU D 2
H12A H 0.1922 0.8839 0.5300 0.069 Uiso 0.25 1 calc PRD D 2
H12B H 0.1794 0.8689 0.4483 0.069 Uiso 0.25 1 calc PRD D 2
F2A F 0.0979(3) 0.1129(5) 0.9992(3) 0.0336(12) Uani 0.713(19) 1 d P B 2
H3 H -0.0346(17) 0.832(2) 0.0865(16) 0.039(10) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.01600(17) 0.01397(18) 0.01683(17) 0.00515(14) -0.00073(14) -0.00006(15)
S2B 0.0245(3) 0.0186(3) 0.0227(3) 0.0054(3) 0.0067(3) -0.0002(3)
S1B 0.0185(3) 0.0188(3) 0.0231(3) 0.0031(3) 0.0002(2) 0.0028(3)
S2 0.0180(3) 0.0185(3) 0.0234(3) 0.0058(3) -0.0030(3) -0.0002(3)
S1 0.0220(3) 0.0210(3) 0.0228(3) 0.0032(3) -0.0036(3) -0.0032(3)
F2 0.053(2) 0.012(3) 0.037(2) -0.0035(18) -0.0111(16) 0.0093(19)
F3 0.0567(12) 0.0502(12) 0.0462(10) -0.0313(9) -0.0156(9) 0.0189(9)
F4 0.0376(11) 0.046(3) 0.040(2) 0.0264(15) 0.0047(17) 0.0084(18)
F1 0.0272(9) 0.0444(11) 0.0551(11) 0.0067(8) 0.0011(8) 0.0108(8)
N3 0.0196(12) 0.0344(15) 0.0186(11) 0.0095(10) -0.0015(9) 0.0039(10)
N2B 0.0260(12) 0.0209(13) 0.0198(11) 0.0127(10) -0.0002(9) -0.0056(10)
N1B 0.0180(10) 0.0177(11) 0.0187(10) 0.0040(8) -0.0018(9) -0.0030(9)
N1 0.0153(10) 0.0180(11) 0.0184(10) 0.0040(9) 0.0005(8) 0.0026(8)
N2 0.0185(11) 0.0212(12) 0.0186(11) 0.0107(10) 0.0003(9) 0.0037(9)
C1 0.0206(13) 0.0126(13) 0.0318(14) -0.0021(11) 0.0014(11) 0.0001(10)
O1 0.0376(18) 0.122(3) 0.0250(15) 0.0099(17) -0.0024(13) -0.040(2)
C8B 0.0241(13) 0.0249(14) 0.0140(11) 0.0040(10) -0.0027(11) -0.0059(11)
C7B 0.0274(14) 0.0153(13) 0.0237(13) 0.0066(11) -0.0097(11) -0.0047(11)
C6B 0.0210(13) 0.0128(13) 0.0336(14) 0.0010(11) -0.0094(11) -0.0008(10)
C1B 0.0187(13) 0.0124(13) 0.0347(14) 0.0007(11) -0.0055(11) -0.0016(10)
C2B 0.0211(14) 0.0217(15) 0.0445(17) -0.0013(12) -0.0004(13) 0.0010(11)
C3B 0.0218(14) 0.0218(16) 0.064(2) -0.0029(14) -0.0032(14) 0.0054(12)
C4B 0.0242(15) 0.0187(15) 0.064(2) 0.0012(14) -0.0166(15) 0.0067(12)
C5B 0.0341(16) 0.0178(15) 0.0424(17) 0.0058(12) -0.0151(13) -0.0014(12)
N3B 0.0242(12) 0.0329(14) 0.0214(11) 0.0046(10) 0.0030(9) -0.0042(10)
C9B 0.0392(17) 0.0351(18) 0.0380(16) 0.0026(14) 0.0183(14) -0.0040(14)
C8 0.0183(13) 0.0250(14) 0.0118(11) 0.0047(10) 0.0040(10) 0.0037(11)
C9 0.0206(14) 0.0433(18) 0.0279(14) 0.0027(13) -0.0053(12) -0.0011(12)
C7 0.0230(13) 0.0143(13) 0.0222(12) 0.0055(10) 0.0042(11) 0.0044(11)
C6 0.0208(13) 0.0124(12) 0.0296(13) 0.0029(11) 0.0042(11) 0.0018(10)
C2 0.0246(14) 0.0198(14) 0.0409(16) -0.0040(12) -0.0028(12) -0.0013(11)
C3 0.0224(15) 0.0240(16) 0.0574(19) -0.0094(14) 0.0024(14) -0.0058(12)
C4 0.0293(16) 0.0219(15) 0.0494(18) 0.0003(13) 0.0133(14) -0.0053(12)
C5 0.0292(15) 0.0157(14) 0.0365(15) 0.0043(12) 0.0081(12) -0.0020(11)
C12 0.082(3) 0.059(3) 0.032(5) -0.003(3) -0.008(2) 0.012(2)
C11 0.031(3) 0.057(4) 0.006(4) -0.001(3) 0.006(3) -0.013(2)
C10 0.051(2) 0.063(4) 0.025(4) 0.003(4) 0.006(2) 0.003(2)
B1 0.0286(17) 0.0222(16) 0.0252(16) 0.0055(13) 0.0020(13) 0.0074(13)
F4A 0.0376(11) 0.046(3) 0.040(2) 0.0264(15) 0.0047(17) 0.0084(18)
C15 0.084(9) 0.088(10) 0.063(8) 0.007(7) 0.002(7) -0.028(8)
C14 0.073(12) 0.069(12) 0.065(10) 0.000(9) 0.001(9) -0.003(9)
C13 0.054(9) 0.073(11) 0.039(8) -0.010(7) -0.012(7) -0.020(8)
C10A 0.051(2) 0.063(4) 0.025(4) 0.003(4) 0.006(2) 0.003(2)
C11A 0.031(3) 0.057(4) 0.006(4) -0.001(3) 0.006(3) -0.013(2)
C12A 0.082(3) 0.059(3) 0.032(5) -0.003(3) -0.008(2) 0.012(2)
F2A 0.053(2) 0.012(3) 0.037(2) -0.0035(18) -0.0111(16) 0.0093(19)
_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 S2B 2.3491(7) . ?
Fe1 S1B 2.2057(7) . ?
Fe1 S2 2.3454(7) . ?
Fe1 S1 2.2065(7) . ?
Fe1 N1B 1.929(2) . ?
Fe1 N1 1.9306(19) . ?
S2B C8B 1.688(2) . ?
S1B C1B 1.729(2) . ?
S2 C8 1.689(2) . ?
S1 C1 1.737(3) . ?
F2 B1 1.215(13) . ?
F3 B1 1.387(3) . ?
F4 B1 1.412(7) . ?
F1 B1 1.372(3) . ?
N3 C8 1.320(3) . ?
N3 C9 1.454(3) . ?
N3 H3 0.77(3) . ?
N2B N1B 1.399(3) . ?
N2B C8B 1.348(3) . ?
N2B H2B 0.80(3) . ?
N1B C7B 1.299(3) . ?
N1 N2 1.400(3) . ?
N1 C7 1.296(3) . ?
N2 C8 1.346(3) . ?
N2 H2 0.78(3) . ?
C1 C6 1.405(3) . ?
C1 C2 1.406(3) . ?
O1 C11 1.250(11) . ?
C8B N3B 1.331(3) . ?
C7B H7B 0.9500 . ?
C7B C6B 1.447(4) . ?
C6B C1B 1.413(4) . ?
C6B C5B 1.408(3) . ?
C1B C2B 1.406(3) . ?
C2B H2BA 0.9500 . ?
C2B C3B 1.380(4) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.384(4) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.370(4) . ?
C5B H5B 0.9500 . ?
N3B C9B 1.459(3) . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C6 1.444(3) . ?
C6 C5 1.407(3) . ?
C2 H2A 0.9500 . ?
C2 C3 1.378(4) . ?
C3 H3A 0.9500 . ?
C3 C4 1.383(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.372(4) . ?
C5 H5 0.9500 . ?
C12 H12C 0.9800 . ?
C12 H12D 0.9800 . ?
C12 H12E 0.9800 . ?
C12 C11 1.474(10) . ?
C11 C10 1.463(9) . ?
C10 H10D 0.9800 . ?
C10 H10E 0.9800 . ?
C10 H10F 0.9800 . ?
B1 F4A 1.405(5) . ?
B1 F2A 1.455(7) . ?
C15 C14 1.438(13) 5_576 ?
C15 C14 1.438(13) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.525(15) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12A 1.52(2) . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C10A C11A 1.54(2) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C11A C12A 1.54(2) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
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
S1B Fe1 S2B 175.28(3) . . ?
S1B Fe1 S2 91.51(3) . . ?
S1B Fe1 S1 93.47(3) . . ?
S2 Fe1 S2B 84.27(2) . . ?
S1 Fe1 S2B 90.82(3) . . ?
S1 Fe1 S2 174.65(3) . . ?
N1B Fe1 S2B 84.48(6) . . ?
N1B Fe1 S1B 93.61(6) . . ?
N1B Fe1 S2 92.39(6) . . ?
N1B Fe1 S1 89.27(6) . . ?
N1B Fe1 N1 176.74(8) . . ?
N1 Fe1 S2B 93.72(6) . . ?
N1 Fe1 S1B 87.98(6) . . ?
N1 Fe1 S2 84.72(6) . . ?
N1 Fe1 S1 93.48(6) . . ?
C8B S2B Fe1 94.47(9) . . ?
C1B S1B Fe1 108.16(9) . . ?
C8 S2 Fe1 94.67(9) . . ?
C1 S1 Fe1 108.46(9) . . ?
C8 N3 C9 122.9(2) . . ?
C8 N3 H3 119(2) . . ?
C9 N3 H3 118(2) . . ?
N1B N2B H2B 118.0(18) . . ?
C8B N2B N1B 119.4(2) . . ?
C8B N2B H2B 120.2(18) . . ?
N2B N1B Fe1 115.01(15) . . ?
C7B N1B Fe1 130.74(17) . . ?
C7B N1B N2B 114.3(2) . . ?
N2 N1 Fe1 115.21(15) . . ?
C7 N1 Fe1 130.48(17) . . ?
C7 N1 N2 114.30(19) . . ?
N1 N2 H2 116(2) . . ?
C8 N2 N1 119.1(2) . . ?
C8 N2 H2 118(2) . . ?
C6 C1 S1 124.95(19) . . ?
C6 C1 C2 118.0(2) . . ?
C2 C1 S1 116.9(2) . . ?
N2B C8B S2B 120.00(19) . . ?
N3B C8B S2B 123.1(2) . . ?
N3B C8B N2B 116.9(2) . . ?
N1B C7B H7B 116.9 . . ?
N1B C7B C6B 126.2(2) . . ?
C6B C7B H7B 116.9 . . ?
C1B C6B C7B 124.8(2) . . ?
C5B C6B C7B 116.2(2) . . ?
C5B C6B C1B 118.9(2) . . ?
C6B C1B S1B 125.00(19) . . ?
C2B C1B S1B 116.8(2) . . ?
C2B C1B C6B 118.2(2) . . ?
C1B C2B H2BA 119.3 . . ?
C3B C2B C1B 121.3(3) . . ?
C3B C2B H2BA 119.3 . . ?
C2B C3B H3B 119.8 . . ?
C2B C3B C4B 120.3(3) . . ?
C4B C3B H3B 119.8 . . ?
C3B C4B H4B 120.2 . . ?
C5B C4B C3B 119.6(3) . . ?
C5B C4B H4B 120.2 . . ?
C6B C5B H5B 119.2 . . ?
C4B C5B C6B 121.6(3) . . ?
C4B C5B H5B 119.2 . . ?
C8B N3B C9B 121.2(2) . . ?
N3B C9B H9BA 109.5 . . ?
N3B C9B H9BB 109.5 . . ?
N3B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
N3 C8 S2 122.2(2) . . ?
N3 C8 N2 117.4(2) . . ?
N2 C8 S2 120.37(18) . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C7 H7 116.7 . . ?
N1 C7 C6 126.5(2) . . ?
C6 C7 H7 116.7 . . ?
C1 C6 C7 125.1(2) . . ?
C1 C6 C5 119.3(2) . . ?
C5 C6 C7 115.3(2) . . ?
C1 C2 H2A 119.5 . . ?
C3 C2 C1 121.0(3) . . ?
C3 C2 H2A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C2 C3 C4 121.1(3) . . ?
C4 C3 H3A 119.5 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 H4 120.6 . . ?
C6 C5 H5 119.2 . . ?
C4 C5 C6 121.7(3) . . ?
C4 C5 H5 119.2 . . ?
O1 C11 C12 119.7(11) . . ?
O1 C11 C10 121.2(13) . . ?
C10 C11 C12 119.1(12) . . ?
F2 B1 F3 111.3(7) . . ?
F2 B1 F4 111.7(9) . . ?
F2 B1 F1 119.8(7) . . ?
F2 B1 F4A 82.2(8) . . ?
F2 B1 F2A 20.0(6) . . ?
F3 B1 F4 93.8(4) . . ?
F3 B1 F4A 119.5(3) . . ?
F3 B1 F2A 104.3(3) . . ?
F4 B1 F2A 131.6(5) . . ?
F1 B1 F3 110.9(2) . . ?
F1 B1 F4 106.2(3) . . ?
F1 B1 F4A 110.9(3) . . ?
F1 B1 F2A 108.3(3) . . ?
F4A B1 F4 33.1(2) . . ?
F4A B1 F2A 101.8(4) . . ?
C14 C15 C14 179.997(4) 5_576 . ?
C15 C14 H14A 110.3 . . ?
C15 C14 H14B 110.3 . . ?
C15 C14 C13 107.2(11) . . ?
H14A C14 H14B 108.5 . . ?
C13 C14 H14A 110.3 . . ?
C13 C14 H14B 110.3 . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C12A C13 C14 113(2) . . ?
C12A C13 H13A 109.1 . . ?
C12A C13 H13B 109.1 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C11A C10A H10A 109.5 . . ?
C11A C10A H10B 109.5 . . ?
C11A C10A H10C 109.5 . . ?
C10A C11A H11A 109.8 . . ?
C10A C11A H11B 109.8 . . ?
H11A C11A H11B 108.3 . . ?
C12A C11A C10A 109(4) . . ?
C12A C11A H11A 109.8 . . ?
C12A C11A H11B 109.8 . . ?
C13 C12A C11A 104(3) . . ?
C13 C12A H12A 111.0 . . ?
C13 C12A H12B 111.0 . . ?
C11A C12A H12A 111.0 . . ?
C11A C12A H12B 111.0 . . ?
H12A C12A H12B 109.0 . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 S2B C8B N2B 11.0(2) . . . . ?
Fe1 S2B C8B N3B -168.2(2) . . . . ?
Fe1 S1B C1B C6B 24.7(2) . . . . ?
Fe1 S1B C1B C2B -157.90(18) . . . . ?
Fe1 S2 C8 N3 -170.61(19) . . . . ?
Fe1 S2 C8 N2 8.02(19) . . . . ?
Fe1 S1 C1 C6 22.6(2) . . . . ?
Fe1 S1 C1 C2 -160.49(17) . . . . ?
Fe1 N1B C7B C6B -4.7(4) . . . . ?
Fe1 N1 N2 C8 -25.3(3) . . . . ?
Fe1 N1 C7 C6 -8.6(4) . . . . ?
S2B Fe1 S1B C1B -97.8(3) . . . . ?
S2B Fe1 S2 C8 78.78(8) . . . . ?
S2B Fe1 S1 C1 -124.71(9) . . . . ?
S2B Fe1 N1B N2B 24.57(15) . . . . ?
S2B Fe1 N1B C7B -156.4(2) . . . . ?
S2B Fe1 N1 N2 -60.65(15) . . . . ?
S2B Fe1 N1 C7 120.8(2) . . . . ?
S2B C8B N3B C9B 2.8(3) . . . . ?
S1B Fe1 S2B C8B 48.7(3) . . . . ?
S1B Fe1 S2 C8 -103.33(8) . . . . ?
S1B Fe1 S1 C1 57.25(9) . . . . ?
S1B Fe1 N1B N2B -151.11(15) . . . . ?
S1B Fe1 N1B C7B 28.0(2) . . . . ?
S1B Fe1 N1 N2 114.95(15) . . . . ?
S1B Fe1 N1 C7 -63.6(2) . . . . ?
S1B C1B C2B C3B 180.0(2) . . . . ?
S2 Fe1 S2B C8B 75.36(8) . . . . ?
S2 Fe1 S1B C1B -124.34(9) . . . . ?
S2 Fe1 S1 C1 -101.1(3) . . . . ?
S2 Fe1 N1B N2B -59.44(15) . . . . ?
S2 Fe1 N1B C7B 119.6(2) . . . . ?
S2 Fe1 N1 N2 23.24(15) . . . . ?
S2 Fe1 N1 C7 -155.3(2) . . . . ?
S1 Fe1 S2B C8B -106.79(9) . . . . ?
S1 Fe1 S1B C1B 57.63(9) . . . . ?
S1 Fe1 S2 C8 55.0(3) . . . . ?
S1 Fe1 N1B N2B 115.47(15) . . . . ?
S1 Fe1 N1B C7B -65.5(2) . . . . ?
S1 Fe1 N1 N2 -151.70(15) . . . . ?
S1 Fe1 N1 C7 29.8(2) . . . . ?
S1 C1 C6 C7 3.5(4) . . . . ?
S1 C1 C6 C5 177.41(19) . . . . ?
S1 C1 C2 C3 -178.4(2) . . . . ?
N2B N1B C7B C6B 174.4(2) . . . . ?
N2B C8B N3B C9B -176.5(2) . . . . ?
N1B Fe1 S2B C8B -17.61(10) . . . . ?
N1B Fe1 S1B C1B -31.85(11) . . . . ?
N1B Fe1 S2 C8 162.98(10) . . . . ?
N1B Fe1 S1 C1 150.83(11) . . . . ?
N1B Fe1 N1 N2 -4.4(16) . . . . ?
N1B Fe1 N1 C7 177(23) . . . . ?
N1B N2B C8B S2B 6.2(3) . . . . ?
N1B N2B C8B N3B -174.6(2) . . . . ?
N1B C7B C6B C1B -18.0(4) . . . . ?
N1B C7B C6B C5B 166.6(2) . . . . ?
N1 Fe1 S2B C8B 159.67(10) . . . . ?
N1 Fe1 S1B C1B 151.00(10) . . . . ?
N1 Fe1 S2 C8 -15.50(10) . . . . ?
N1 Fe1 S1 C1 -30.93(11) . . . . ?
N1 Fe1 N1B N2B -31.9(16) . . . . ?
N1 Fe1 N1B C7B 147.1(14) . . . . ?
N1 N2 C8 S2 8.8(3) . . . . ?
N1 N2 C8 N3 -172.5(2) . . . . ?
N1 C7 C6 C1 -15.5(4) . . . . ?
N1 C7 C6 C5 170.4(2) . . . . ?
N2 N1 C7 C6 172.9(2) . . . . ?
C1 C6 C5 C4 1.0(4) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C8B N2B N1B Fe1 -25.1(3) . . . . ?
C8B N2B N1B C7B 155.6(2) . . . . ?
C7B C6B C1B S1B 2.7(4) . . . . ?
C7B C6B C1B C2B -174.7(2) . . . . ?
C7B C6B C5B C4B 177.8(2) . . . . ?
C6B C1B C2B C3B -2.4(4) . . . . ?
C1B C6B C5B C4B 2.0(4) . . . . ?
C1B C2B C3B C4B 1.5(4) . . . . ?
C2B C3B C4B C5B 1.2(4) . . . . ?
C3B C4B C5B C6B -2.9(4) . . . . ?
C5B C6B C1B S1B 178.03(19) . . . . ?
C5B C6B C1B C2B 0.6(4) . . . . ?
C9 N3 C8 S2 4.3(3) . . . . ?
C9 N3 C8 N2 -174.3(2) . . . . ?
C7 N1 N2 C8 153.4(2) . . . . ?
C7 C6 C5 C4 175.5(2) . . . . ?
C6 C1 C2 C3 -1.3(4) . . . . ?
C2 C1 C6 C7 -173.4(2) . . . . ?
C2 C1 C6 C5 0.5(4) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
C3 C4 C5 C6 -1.7(4) . . . . ?
C15 C14 C13 C12A -172(4) . . . . ?
C14 C15 C14 C13 174(4) 5_576 . . . ?
C14 C13 C12A C11A -170(4) . . . . ?
C10A C11A C12A C13 175(5) . . . . ?