# Electronic Supplementary Material (ESI) for Chemical Science
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 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_07286b

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            07286b
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H37 Fe N5 O, 2(C F3 O3 S)'
_chemical_formula_sum            'C19 H37 F6 Fe N5 O7 S2'
_chemical_formula_weight         681.51

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   14.6683(14)
_cell_length_b                   28.684(3)
_cell_length_c                   13.8712(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.199(2)
_cell_angle_gamma                90.00
_cell_volume                     5836.2(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3717
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      26.31

_exptl_crystal_description       Plate
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2832
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7306
_exptl_absorpt_correction_T_max  0.9429
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'

_exptl_special_details           'Dr. J. England / Prof. L. Que'

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            67258
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         0.71
_diffrn_reflns_theta_max         27.52
_reflns_number_total             13275
_reflns_number_gt                9141
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 

 The refinement is modeled as a pseudo-merohedral twin: 
 TWIN LAW    1 0 0 0 -1 0 0 0 -1 (arbitrary rotation about the a axis)
 BASF        0.15408

 The Z'= 2 structure exhibits additional pseudosymmetry.  The dications
 are modeled with pseudoscrew relationships parallel to the a axis

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0308P)^2^+9.5588P] where P=(Fo^2^+2Fc^2^)/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         13275
_refine_ls_number_parameters     732
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1078
_refine_ls_wR_factor_gt          0.0984
_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
Fe1A Fe 0.81176(3) 0.379031(16) 0.50613(3) 0.02304(11) Uani 1 1 d . . .
N1A N 0.67177(19) 0.35724(9) 0.4687(2) 0.0272(6) Uani 1 1 d . . .
C1A C 0.6211(3) 0.38805(13) 0.3989(3) 0.0369(9) Uani 1 1 d . . .
H1A H 0.5637 0.3722 0.3804 0.044 Uiso 1 1 calc R . .
H1B H 0.6044 0.4172 0.4327 0.044 Uiso 1 1 calc R . .
C2A C 0.6715(3) 0.40056(13) 0.3088(3) 0.0386(9) Uani 1 1 d . . .
H2A H 0.6290 0.4173 0.2653 0.046 Uiso 1 1 calc R . .
H2B H 0.6894 0.3713 0.2760 0.046 Uiso 1 1 calc R . .
C3A C 0.7565(3) 0.43047(12) 0.3218(3) 0.0346(8) Uani 1 1 d . . .
H3A H 0.7744 0.4430 0.2582 0.042 Uiso 1 1 calc R . .
H3B H 0.7412 0.4573 0.3637 0.042 Uiso 1 1 calc R . .
N2A N 0.8357(2) 0.40538(10) 0.3644(2) 0.0290(7) Uani 1 1 d . . .
C4A C 0.9128(3) 0.43888(13) 0.3754(3) 0.0357(9) Uani 1 1 d . . .
H4A H 0.8900 0.4686 0.4024 0.043 Uiso 1 1 calc R . .
H4B H 0.9397 0.4454 0.3114 0.043 Uiso 1 1 calc R . .
C5A C 0.9848(3) 0.41871(14) 0.4415(3) 0.0415(10) Uani 1 1 d . . .
H5A H 1.0107 0.3902 0.4120 0.050 Uiso 1 1 calc R . .
H5B H 1.0348 0.4416 0.4498 0.050 Uiso 1 1 calc R . .
N3A N 0.9463(2) 0.40714(10) 0.5363(2) 0.0352(7) Uani 1 1 d . . .
C6A C 0.9442(3) 0.44989(13) 0.5974(3) 0.0438(10) Uani 1 1 d . . .
H6A H 0.9171 0.4755 0.5590 0.053 Uiso 1 1 calc R . .
H6B H 1.0078 0.4588 0.6127 0.053 Uiso 1 1 calc R . .
C7A C 0.8922(4) 0.44604(14) 0.6909(3) 0.0530(13) Uani 1 1 d . . .
H7A H 0.9068 0.4737 0.7308 0.064 Uiso 1 1 calc R . .
H7B H 0.9149 0.4183 0.7261 0.064 Uiso 1 1 calc R . .
C8A C 0.7891(3) 0.44227(13) 0.6828(3) 0.0458(11) Uani 1 1 d . . .
H8A H 0.7623 0.4472 0.7474 0.055 Uiso 1 1 calc R . .
H8B H 0.7667 0.4675 0.6402 0.055 Uiso 1 1 calc R . .
N4A N 0.7559(2) 0.39646(10) 0.6439(2) 0.0363(7) Uani 1 1 d . . .
C9A C 0.6567(3) 0.39905(14) 0.6245(3) 0.0445(10) Uani 1 1 d . . .
H9A H 0.6427 0.4285 0.5904 0.053 Uiso 1 1 calc R . .
H9B H 0.6233 0.3991 0.6864 0.053 Uiso 1 1 calc R . .
C10A C 0.6253(3) 0.35822(14) 0.5639(3) 0.0381(9) Uani 1 1 d . . .
H10A H 0.6382 0.3288 0.5988 0.046 Uiso 1 1 calc R . .
H10B H 0.5586 0.3603 0.5538 0.046 Uiso 1 1 calc R . .
C11A C 0.8639(3) 0.36653(14) 0.2999(3) 0.0455(10) Uani 1 1 d . . .
H11A H 0.8756 0.3787 0.2351 0.068 Uiso 1 1 calc R . .
H11B H 0.8152 0.3432 0.2969 0.068 Uiso 1 1 calc R . .
H11C H 0.9196 0.3521 0.3254 0.068 Uiso 1 1 calc R . .
C12A C 1.0040(3) 0.37084(14) 0.5833(4) 0.0510(12) Uani 1 1 d . . .
H12A H 1.0667 0.3823 0.5891 0.076 Uiso 1 1 calc R . .
H12B H 1.0032 0.3424 0.5440 0.076 Uiso 1 1 calc R . .
H12C H 0.9799 0.3639 0.6475 0.076 Uiso 1 1 calc R . .
C13A C 0.7748(4) 0.35928(14) 0.7170(3) 0.0549(13) Uani 1 1 d . . .
H13A H 0.7450 0.3674 0.7779 0.082 Uiso 1 1 calc R . .
H13B H 0.8407 0.3567 0.7274 0.082 Uiso 1 1 calc R . .
H13C H 0.7510 0.3294 0.6935 0.082 Uiso 1 1 calc R . .
C14A C 0.6773(2) 0.30845(11) 0.4344(3) 0.0298(8) Uani 1 1 d . . .
H14A H 0.6851 0.3079 0.3635 0.036 Uiso 1 1 calc R . .
H14B H 0.6202 0.2917 0.4502 0.036 Uiso 1 1 calc R . .
C15A C 0.7581(2) 0.28460(11) 0.4830(2) 0.0241(7) Uani 1 1 d . . .
O1A O 0.81997(16) 0.30976(8) 0.51995(18) 0.0310(5) Uani 1 1 d . . .
N5A N 0.76362(19) 0.23907(9) 0.4856(2) 0.0271(6) Uani 1 1 d . . .
C16A C 0.6981(3) 0.20821(12) 0.4378(3) 0.0371(9) Uani 1 1 d . . .
H16A H 0.6884 0.2187 0.3713 0.056 Uiso 1 1 calc R . .
H16B H 0.6401 0.2089 0.4726 0.056 Uiso 1 1 calc R . .
H16C H 0.7220 0.1763 0.4374 0.056 Uiso 1 1 calc R . .
C17A C 0.8384(3) 0.21686(13) 0.5375(3) 0.0413(10) Uani 1 1 d . . .
H17A H 0.8874 0.2396 0.5480 0.062 Uiso 1 1 calc R . .
H17B H 0.8617 0.1906 0.4996 0.062 Uiso 1 1 calc R . .
H17C H 0.8165 0.2054 0.5999 0.062 Uiso 1 1 calc R . .
Fe1B Fe 0.31126(3) 0.122913(16) 0.53936(3) 0.02382(11) Uani 1 1 d . . .
N1B N 0.17206(19) 0.14508(9) 0.5753(2) 0.0266(6) Uani 1 1 d . . .
C1B C 0.1201(2) 0.11563(13) 0.6444(3) 0.0341(8) Uani 1 1 d . . .
H1C H 0.1019 0.0866 0.6111 0.041 Uiso 1 1 calc R . .
H1D H 0.0636 0.1324 0.6621 0.041 Uiso 1 1 calc R . .
C2B C 0.1703(2) 0.10259(13) 0.7366(3) 0.0325(8) Uani 1 1 d . . .
H2C H 0.1889 0.1317 0.7695 0.039 Uiso 1 1 calc R . .
H2D H 0.1270 0.0863 0.7795 0.039 Uiso 1 1 calc R . .
C3B C 0.2540(2) 0.07216(12) 0.7252(3) 0.0294(8) Uani 1 1 d . . .
H3C H 0.2716 0.0599 0.7893 0.035 Uiso 1 1 calc R . .
H3D H 0.2379 0.0452 0.6841 0.035 Uiso 1 1 calc R . .
N2B N 0.33457(19) 0.09615(9) 0.6822(2) 0.0257(6) Uani 1 1 d . . .
C4B C 0.4103(2) 0.06200(13) 0.6709(3) 0.0306(8) Uani 1 1 d . . .
H4C H 0.3863 0.0327 0.6430 0.037 Uiso 1 1 calc R . .
H4D H 0.4369 0.0548 0.7349 0.037 Uiso 1 1 calc R . .
C5B C 0.4834(2) 0.08152(13) 0.6060(3) 0.0332(8) Uani 1 1 d . . .
H5C H 0.5104 0.1096 0.6361 0.040 Uiso 1 1 calc R . .
H5D H 0.5324 0.0581 0.5978 0.040 Uiso 1 1 calc R . .
N3B N 0.4444(2) 0.09395(9) 0.5096(2) 0.0274(6) Uani 1 1 d . . .
C6B C 0.4418(3) 0.05125(12) 0.4488(3) 0.0363(9) Uani 1 1 d . . .
H6C H 0.4144 0.0257 0.4871 0.044 Uiso 1 1 calc R . .
H6D H 0.5053 0.0421 0.4341 0.044 Uiso 1 1 calc R . .
C7B C 0.3893(3) 0.05537(14) 0.3540(3) 0.0447(11) Uani 1 1 d . . .
H7C H 0.4123 0.0829 0.3187 0.054 Uiso 1 1 calc R . .
H7D H 0.4028 0.0275 0.3143 0.054 Uiso 1 1 calc R . .
C8B C 0.2867(3) 0.05978(13) 0.3636(3) 0.0409(10) Uani 1 1 d . . .
H8C H 0.2585 0.0543 0.2997 0.049 Uiso 1 1 calc R . .
H8D H 0.2647 0.0351 0.4077 0.049 Uiso 1 1 calc R . .
N4B N 0.2553(2) 0.10591(10) 0.4006(2) 0.0304(7) Uani 1 1 d . . .
C9B C 0.1553(3) 0.10362(13) 0.4194(3) 0.0359(9) Uani 1 1 d . . .
H9C H 0.1410 0.0743 0.4537 0.043 Uiso 1 1 calc R . .
H9D H 0.1218 0.1035 0.3574 0.043 Uiso 1 1 calc R . .
C10B C 0.1246(3) 0.14471(13) 0.4795(3) 0.0346(9) Uani 1 1 d . . .
H10C H 0.1380 0.1740 0.4448 0.042 Uiso 1 1 calc R . .
H10D H 0.0579 0.1429 0.4895 0.042 Uiso 1 1 calc R . .
C11B C 0.3642(3) 0.13462(13) 0.7477(3) 0.0364(9) Uani 1 1 d . . .
H11D H 0.3752 0.1221 0.8125 0.055 Uiso 1 1 calc R . .
H11E H 0.3165 0.1585 0.7506 0.055 Uiso 1 1 calc R . .
H11F H 0.4205 0.1486 0.7231 0.055 Uiso 1 1 calc R . .
C12B C 0.5038(3) 0.12985(13) 0.4647(3) 0.0419(10) Uani 1 1 d . . .
H12D H 0.5654 0.1173 0.4568 0.063 Uiso 1 1 calc R . .
H12E H 0.5061 0.1575 0.5062 0.063 Uiso 1 1 calc R . .
H12F H 0.4790 0.1385 0.4015 0.063 Uiso 1 1 calc R . .
C13B C 0.2731(3) 0.14195(13) 0.3259(3) 0.0426(10) Uani 1 1 d . . .
H13D H 0.2446 0.1325 0.2650 0.064 Uiso 1 1 calc R . .
H13E H 0.3390 0.1453 0.3168 0.064 Uiso 1 1 calc R . .
H13F H 0.2474 0.1718 0.3469 0.064 Uiso 1 1 calc R . .
C14B C 0.1787(2) 0.19421(11) 0.6094(3) 0.0301(8) Uani 1 1 d . . .
H14C H 0.1879 0.1949 0.6801 0.036 Uiso 1 1 calc R . .
H14D H 0.1216 0.2111 0.5941 0.036 Uiso 1 1 calc R . .
C15B C 0.2590(2) 0.21756(11) 0.5592(2) 0.0265(7) Uani 1 1 d . . .
O1B O 0.32032(17) 0.19217(8) 0.52321(18) 0.0318(6) Uani 1 1 d . . .
N5B N 0.26472(19) 0.26310(10) 0.5544(2) 0.0274(6) Uani 1 1 d . . .
C16B C 0.1998(3) 0.29488(12) 0.6007(3) 0.0363(9) Uani 1 1 d . . .
H16D H 0.1968 0.2879 0.6698 0.054 Uiso 1 1 calc R . .
H16E H 0.1393 0.2908 0.5716 0.054 Uiso 1 1 calc R . .
H16F H 0.2200 0.3271 0.5915 0.054 Uiso 1 1 calc R . .
C17B C 0.3381(3) 0.28458(13) 0.4995(3) 0.0396(10) Uani 1 1 d . . .
H17D H 0.3961 0.2698 0.5166 0.059 Uiso 1 1 calc R . .
H17E H 0.3410 0.3179 0.5146 0.059 Uiso 1 1 calc R . .
H17F H 0.3264 0.2805 0.4304 0.059 Uiso 1 1 calc R . .
S1 S 0.25529(7) 0.44044(4) 0.53252(7) 0.0370(2) Uani 1 1 d . . .
O1 O 0.2336(3) 0.48390(12) 0.4907(3) 0.0753(11) Uani 1 1 d . . .
O2 O 0.2473(3) 0.40118(12) 0.4694(2) 0.0682(10) Uani 1 1 d . . .
O3 O 0.2181(2) 0.43487(14) 0.6262(2) 0.0714(11) Uani 1 1 d . . .
C1 C 0.3756(3) 0.4449(2) 0.5541(4) 0.0646(14) Uani 1 1 d . . .
F1 F 0.4065(3) 0.40703(14) 0.6012(3) 0.1182(16) Uani 1 1 d . . .
F2 F 0.3968(2) 0.48060(12) 0.6123(3) 0.0837(10) Uani 1 1 d . . .
F3 F 0.4219(2) 0.44881(19) 0.4749(3) 0.1322(18) Uani 1 1 d . . .
S2 S 0.57066(6) 0.23463(3) 0.68035(7) 0.0308(2) Uani 1 1 d . . .
O4 O 0.56006(19) 0.18736(9) 0.7125(2) 0.0474(7) Uani 1 1 d . . .
O5 O 0.5432(2) 0.24378(11) 0.5827(2) 0.0491(8) Uani 1 1 d . . .
O6 O 0.65484(19) 0.25622(10) 0.7093(2) 0.0476(7) Uani 1 1 d . . .
C2 C 0.4850(3) 0.26661(14) 0.7492(3) 0.0365(9) Uani 1 1 d . . .
F4 F 0.4880(2) 0.31196(9) 0.7302(2) 0.0683(8) Uani 1 1 d . . .
F5 F 0.49760(18) 0.26179(11) 0.84376(17) 0.0598(7) Uani 1 1 d . . .
F6 F 0.40101(16) 0.25166(9) 0.72964(18) 0.0526(6) Uani 1 1 d . . .
S3 S 0.75793(7) 0.05378(3) 0.48888(7) 0.0354(2) Uani 1 1 d . . .
O7 O 0.7167(2) 0.05521(11) 0.5809(2) 0.0501(8) Uani 1 1 d . . .
O8 O 0.7503(3) 0.00963(12) 0.4407(2) 0.0696(10) Uani 1 1 d . . .
O9 O 0.7429(3) 0.09298(13) 0.4278(3) 0.0794(12) Uani 1 1 d . . .
C3 C 0.8782(3) 0.05679(18) 0.5153(4) 0.0572(13) Uani 1 1 d . . .
F7 F 0.9281(2) 0.05416(16) 0.4358(3) 0.1072(13) Uani 1 1 d . . .
F8 F 0.8995(3) 0.09682(14) 0.5580(3) 0.1026(13) Uani 1 1 d . . .
F9 F 0.9042(2) 0.02365(14) 0.5756(3) 0.0991(12) Uani 1 1 d . . .
S4 S 0.06857(6) 0.26597(3) 0.35929(7) 0.02953(19) Uani 1 1 d . . .
O10 O 0.0563(2) 0.31275(9) 0.3254(2) 0.0476(7) Uani 1 1 d . . .
O11 O 0.0429(2) 0.25766(10) 0.45698(19) 0.0459(7) Uani 1 1 d . . .
O12 O 0.15289(18) 0.24476(10) 0.3314(2) 0.0448(7) Uani 1 1 d . . .
C4 C -0.0164(3) 0.23342(14) 0.2910(3) 0.0362(9) Uani 1 1 d . . .
F10 F -0.0139(2) 0.18798(8) 0.3137(2) 0.0662(8) Uani 1 1 d . . .
F11 F -0.00387(18) 0.23634(10) 0.19692(17) 0.0577(7) Uani 1 1 d . . .
F12 F -0.10091(16) 0.24813(10) 0.30923(18) 0.0528(6) Uani 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
Fe1A 0.0262(2) 0.0190(2) 0.0238(2) 0.00212(19) -0.00177(19) -0.0015(2)
N1A 0.0258(16) 0.0198(13) 0.0360(17) 0.0026(12) -0.0014(12) -0.0002(12)
C1A 0.0252(19) 0.033(2) 0.052(3) 0.0008(17) -0.0099(17) 0.0049(16)
C2A 0.046(2) 0.0311(19) 0.038(2) 0.0055(17) -0.0207(18) 0.0012(17)
C3A 0.043(2) 0.0279(19) 0.032(2) 0.0064(15) -0.0070(17) -0.0019(16)
N2A 0.0325(16) 0.0236(15) 0.0308(16) 0.0016(12) 0.0044(13) 0.0021(12)
C4A 0.034(2) 0.0292(19) 0.044(2) 0.0107(16) 0.0090(17) -0.0036(16)
C5A 0.028(2) 0.029(2) 0.068(3) 0.0088(19) 0.0009(19) -0.0062(16)
N3A 0.0331(17) 0.0216(15) 0.051(2) 0.0045(14) -0.0110(15) -0.0014(13)
C6A 0.053(3) 0.0206(18) 0.058(3) -0.0005(17) -0.022(2) -0.0086(18)
C7A 0.095(4) 0.023(2) 0.041(3) -0.0032(17) -0.029(2) -0.007(2)
C8A 0.086(3) 0.0247(19) 0.027(2) -0.0048(15) 0.002(2) 0.000(2)
N4A 0.063(2) 0.0208(15) 0.0252(16) 0.0013(12) 0.0008(15) -0.0004(15)
C9A 0.053(3) 0.038(2) 0.043(2) -0.0026(18) 0.023(2) 0.0054(19)
C10A 0.033(2) 0.036(2) 0.045(2) 0.0049(18) 0.0133(17) 0.0011(17)
C11A 0.054(3) 0.041(2) 0.042(2) -0.0075(18) 0.016(2) 0.001(2)
C12A 0.044(2) 0.028(2) 0.081(3) 0.010(2) -0.023(2) -0.0024(18)
C13A 0.106(4) 0.029(2) 0.029(2) 0.0079(17) -0.001(2) -0.011(2)
C14A 0.0294(19) 0.0226(17) 0.037(2) 0.0001(14) -0.0058(15) -0.0016(15)
C15A 0.0271(17) 0.0224(16) 0.0229(17) -0.0012(13) 0.0016(14) 0.0000(14)
O1A 0.0286(13) 0.0197(11) 0.0448(15) 0.0016(10) -0.0072(11) 0.0002(10)
N5A 0.0286(15) 0.0207(14) 0.0320(16) -0.0014(12) 0.0006(12) -0.0014(12)
C16A 0.042(2) 0.0219(17) 0.048(2) -0.0063(16) -0.0025(18) -0.0059(16)
C17A 0.038(2) 0.0251(19) 0.061(3) 0.0093(18) -0.0107(19) 0.0042(16)
Fe1B 0.0265(2) 0.0199(2) 0.0250(3) 0.00173(19) -0.0004(2) 0.0016(2)
N1B 0.0269(15) 0.0248(14) 0.0282(15) 0.0042(12) -0.0028(12) -0.0015(12)
C1B 0.0290(19) 0.0300(19) 0.043(2) 0.0062(16) 0.0034(16) -0.0061(16)
C2B 0.036(2) 0.0329(19) 0.0288(19) 0.0032(15) 0.0105(15) -0.0048(16)
C3B 0.037(2) 0.0233(17) 0.0283(18) 0.0005(14) 0.0028(15) -0.0054(15)
N2B 0.0299(15) 0.0208(14) 0.0264(15) 0.0005(11) -0.0016(12) -0.0024(12)
C4B 0.0314(19) 0.0313(19) 0.0292(19) 0.0046(15) -0.0039(15) 0.0017(15)
C5B 0.031(2) 0.0295(19) 0.039(2) 0.0033(16) -0.0032(16) 0.0038(16)
N3B 0.0326(16) 0.0157(13) 0.0340(17) 0.0009(11) 0.0058(13) 0.0051(12)
C6B 0.048(2) 0.0256(18) 0.035(2) 0.0009(15) 0.0077(17) 0.0091(17)
C7B 0.073(3) 0.033(2) 0.028(2) -0.0018(17) 0.004(2) 0.019(2)
C8B 0.063(3) 0.0279(19) 0.031(2) -0.0044(16) -0.0132(19) 0.0068(19)
N4B 0.0450(18) 0.0207(14) 0.0255(15) 0.0044(12) -0.0044(13) 0.0047(13)
C9B 0.043(2) 0.0315(19) 0.033(2) 0.0022(16) -0.0152(17) -0.0049(17)
C10B 0.031(2) 0.033(2) 0.040(2) 0.0038(16) -0.0094(16) 0.0021(16)
C11B 0.042(2) 0.032(2) 0.035(2) -0.0044(16) -0.0041(17) -0.0090(17)
C12B 0.039(2) 0.028(2) 0.058(3) 0.0072(18) 0.0167(19) 0.0020(17)
C13B 0.066(3) 0.031(2) 0.031(2) 0.0069(16) 0.0033(19) 0.0088(19)
C14B 0.0300(19) 0.0250(17) 0.035(2) 0.0002(14) 0.0028(15) 0.0026(15)
C15B 0.0281(18) 0.0234(17) 0.0280(18) 0.0000(14) -0.0021(14) 0.0011(14)
O1B 0.0302(14) 0.0222(12) 0.0431(15) 0.0019(11) 0.0071(11) 0.0028(11)
N5B 0.0265(15) 0.0251(15) 0.0306(16) 0.0029(12) 0.0004(12) -0.0005(12)
C16B 0.041(2) 0.0257(18) 0.043(2) -0.0081(16) 0.0016(18) 0.0031(17)
C17B 0.041(2) 0.0246(19) 0.053(3) 0.0052(17) 0.0119(19) -0.0006(16)
S1 0.0420(6) 0.0407(5) 0.0284(5) 0.0042(4) -0.0011(4) 0.0049(4)
O1 0.089(3) 0.058(2) 0.078(3) 0.0204(19) -0.015(2) 0.028(2)
O2 0.089(3) 0.062(2) 0.053(2) -0.0181(17) -0.0122(19) -0.0056(19)
O3 0.072(2) 0.111(3) 0.0314(17) 0.0046(18) 0.0031(16) -0.026(2)
C1 0.041(3) 0.074(4) 0.079(4) -0.016(3) -0.002(3) 0.017(3)
F1 0.104(3) 0.108(3) 0.143(4) -0.022(3) -0.051(3) 0.070(2)
F2 0.0573(19) 0.086(2) 0.108(3) -0.028(2) -0.0119(18) -0.0133(17)
F3 0.060(2) 0.214(5) 0.123(3) -0.059(3) 0.049(2) -0.024(3)
S2 0.0331(5) 0.0265(4) 0.0328(5) 0.0001(4) 0.0015(4) -0.0033(4)
O4 0.0427(17) 0.0303(15) 0.069(2) 0.0088(14) -0.0020(15) -0.0011(12)
O5 0.0539(19) 0.0589(19) 0.0345(16) -0.0014(14) -0.0008(13) 0.0108(15)
O6 0.0365(16) 0.0511(18) 0.0554(19) -0.0053(14) 0.0047(13) -0.0144(13)
C2 0.041(2) 0.036(2) 0.032(2) -0.0012(16) 0.0012(17) -0.0048(18)
F4 0.090(2) 0.0326(14) 0.083(2) -0.0065(13) 0.0333(17) 0.0058(14)
F5 0.0529(16) 0.096(2) 0.0306(13) -0.0045(13) 0.0040(11) 0.0000(15)
F6 0.0326(13) 0.0675(17) 0.0576(16) -0.0047(13) -0.0026(11) 0.0016(12)
S3 0.0433(6) 0.0362(5) 0.0266(5) 0.0019(4) 0.0004(4) 0.0000(4)
O7 0.0500(18) 0.062(2) 0.0380(16) -0.0022(14) 0.0094(13) 0.0057(15)
O8 0.090(3) 0.066(2) 0.054(2) -0.0233(17) 0.0025(19) -0.028(2)
O9 0.104(3) 0.071(2) 0.063(2) 0.0334(19) 0.007(2) 0.024(2)
C3 0.050(3) 0.059(3) 0.062(3) -0.010(3) 0.012(2) -0.004(2)
F7 0.063(2) 0.166(4) 0.093(3) -0.019(3) 0.038(2) -0.004(2)
F8 0.097(3) 0.106(3) 0.105(3) -0.031(2) -0.001(2) -0.057(2)
F9 0.067(2) 0.114(3) 0.116(3) 0.020(2) -0.024(2) 0.025(2)
S4 0.0297(5) 0.0264(4) 0.0325(5) -0.0014(4) -0.0003(4) 0.0023(4)
O10 0.0448(17) 0.0267(14) 0.071(2) 0.0112(14) 0.0051(15) 0.0021(12)
O11 0.0517(18) 0.0555(18) 0.0306(15) -0.0033(13) -0.0018(13) -0.0074(14)
O12 0.0333(15) 0.0476(17) 0.0533(18) -0.0043(14) -0.0021(13) 0.0120(13)
C4 0.040(2) 0.037(2) 0.032(2) -0.0008(16) -0.0062(16) 0.0000(17)
F10 0.091(2) 0.0328(14) 0.0744(19) -0.0042(13) -0.0294(16) -0.0123(14)
F11 0.0527(15) 0.090(2) 0.0304(13) -0.0063(13) -0.0073(11) -0.0005(14)
F12 0.0321(13) 0.0722(18) 0.0541(15) -0.0040(13) 0.0009(11) -0.0056(12)

_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
Fe1A O1A 2.000(2) . ?
Fe1A N2A 2.137(3) . ?
Fe1A N4A 2.141(3) . ?
Fe1A N3A 2.171(3) . ?
Fe1A N1A 2.207(3) . ?
N1A C14A 1.480(4) . ?
N1A C10A 1.488(5) . ?
N1A C1A 1.505(4) . ?
C1A C2A 1.499(6) . ?
C1A H1A 0.9900 . ?
C1A H1B 0.9900 . ?
C2A C3A 1.523(5) . ?
C2A H2A 0.9900 . ?
C2A H2B 0.9900 . ?
C3A N2A 1.488(5) . ?
C3A H3A 0.9900 . ?
C3A H3B 0.9900 . ?
N2A C11A 1.488(5) . ?
N2A C4A 1.491(5) . ?
C4A C5A 1.512(5) . ?
C4A H4A 0.9900 . ?
C4A H4B 0.9900 . ?
C5A N3A 1.471(5) . ?
C5A H5A 0.9900 . ?
C5A H5B 0.9900 . ?
N3A C12A 1.490(5) . ?
N3A C6A 1.491(5) . ?
C6A C7A 1.511(7) . ?
C6A H6A 0.9900 . ?
C6A H6B 0.9900 . ?
C7A C8A 1.520(7) . ?
C7A H7A 0.9900 . ?
C7A H7B 0.9900 . ?
C8A N4A 1.500(5) . ?
C8A H8A 0.9900 . ?
C8A H8B 0.9900 . ?
N4A C9A 1.480(5) . ?
N4A C13A 1.496(5) . ?
C9A C10A 1.513(6) . ?
C9A H9A 0.9900 . ?
C9A H9B 0.9900 . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A C15A 1.524(5) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A O1A 1.267(4) . ?
C15A N5A 1.309(4) . ?
N5A C17A 1.457(5) . ?
N5A C16A 1.464(4) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
Fe1B O1B 2.004(2) . ?
Fe1B N4B 2.146(3) . ?
Fe1B N2B 2.151(3) . ?
Fe1B N3B 2.163(3) . ?
Fe1B N1B 2.198(3) . ?
N1B C1B 1.489(4) . ?
N1B C14B 1.489(4) . ?
N1B C10B 1.498(4) . ?
C1B C2B 1.520(5) . ?
C1B H1C 0.9900 . ?
C1B H1D 0.9900 . ?
C2B C3B 1.516(5) . ?
C2B H2C 0.9900 . ?
C2B H2D 0.9900 . ?
C3B N2B 1.493(4) . ?
C3B H3C 0.9900 . ?
C3B H3D 0.9900 . ?
N2B C4B 1.490(4) . ?
N2B C11B 1.493(4) . ?
C4B C5B 1.509(5) . ?
C4B H4C 0.9900 . ?
C4B H4D 0.9900 . ?
C5B N3B 1.496(5) . ?
C5B H5C 0.9900 . ?
C5B H5D 0.9900 . ?
N3B C6B 1.487(4) . ?
N3B C12B 1.487(5) . ?
C6B C7B 1.527(6) . ?
C6B H6C 0.9900 . ?
C6B H6D 0.9900 . ?
C7B C8B 1.517(6) . ?
C7B H7C 0.9900 . ?
C7B H7D 0.9900 . ?
C8B N4B 1.492(5) . ?
C8B H8C 0.9900 . ?
C8B H8D 0.9900 . ?
N4B C13B 1.487(4) . ?
N4B C9B 1.492(5) . ?
C9B C10B 1.513(5) . ?
C9B H9C 0.9900 . ?
C9B H9D 0.9900 . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B C15B 1.525(5) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B O1B 1.262(4) . ?
C15B N5B 1.311(4) . ?
N5B C17B 1.457(4) . ?
N5B C16B 1.468(4) . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
S1 O1 1.411(3) . ?
S1 O3 1.420(3) . ?
S1 O2 1.431(3) . ?
S1 C1 1.794(5) . ?
C1 F3 1.298(6) . ?
C1 F2 1.340(6) . ?
C1 F1 1.345(6) . ?
S2 O5 1.436(3) . ?
S2 O4 1.436(3) . ?
S2 O6 1.437(3) . ?
S2 C2 1.828(4) . ?
C2 F4 1.328(5) . ?
C2 F5 1.331(4) . ?
C2 F6 1.332(4) . ?
S3 O7 1.415(3) . ?
S3 O9 1.425(3) . ?
S3 O8 1.436(3) . ?
S3 C3 1.802(5) . ?
C3 F9 1.322(6) . ?
C3 F7 1.328(6) . ?
C3 F8 1.329(6) . ?
S4 O11 1.428(3) . ?
S4 O12 1.433(3) . ?
S4 O10 1.433(3) . ?
S4 C4 1.821(4) . ?
C4 F11 1.321(4) . ?
C4 F12 1.334(4) . ?
C4 F10 1.341(4) . ?

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
O1A Fe1A N2A 115.44(11) . . ?
O1A Fe1A N4A 99.76(11) . . ?
N2A Fe1A N4A 143.46(11) . . ?
O1A Fe1A N3A 107.22(11) . . ?
N2A Fe1A N3A 83.92(12) . . ?
N4A Fe1A N3A 95.23(13) . . ?
O1A Fe1A N1A 78.28(10) . . ?
N2A Fe1A N1A 92.24(11) . . ?
N4A Fe1A N1A 85.29(12) . . ?
N3A Fe1A N1A 174.26(11) . . ?
C14A N1A C10A 109.2(3) . . ?
C14A N1A C1A 112.1(3) . . ?
C10A N1A C1A 109.4(3) . . ?
C14A N1A Fe1A 107.0(2) . . ?
C10A N1A Fe1A 102.4(2) . . ?
C1A N1A Fe1A 116.3(2) . . ?
C2A C1A N1A 115.6(3) . . ?
C2A C1A H1A 108.4 . . ?
N1A C1A H1A 108.4 . . ?
C2A C1A H1B 108.4 . . ?
N1A C1A H1B 108.4 . . ?
H1A C1A H1B 107.4 . . ?
C1A C2A C3A 116.2(3) . . ?
C1A C2A H2A 108.2 . . ?
C3A C2A H2A 108.2 . . ?
C1A C2A H2B 108.2 . . ?
C3A C2A H2B 108.2 . . ?
H2A C2A H2B 107.4 . . ?
N2A C3A C2A 114.3(3) . . ?
N2A C3A H3A 108.7 . . ?
C2A C3A H3A 108.7 . . ?
N2A C3A H3B 108.7 . . ?
C2A C3A H3B 108.7 . . ?
H3A C3A H3B 107.6 . . ?
C3A N2A C11A 110.0(3) . . ?
C3A N2A C4A 108.7(3) . . ?
C11A N2A C4A 109.3(3) . . ?
C3A N2A Fe1A 114.0(2) . . ?
C11A N2A Fe1A 109.6(2) . . ?
C4A N2A Fe1A 105.1(2) . . ?
N2A C4A C5A 110.1(3) . . ?
N2A C4A H4A 109.6 . . ?
C5A C4A H4A 109.6 . . ?
N2A C4A H4B 109.6 . . ?
C5A C4A H4B 109.6 . . ?
H4A C4A H4B 108.2 . . ?
N3A C5A C4A 111.0(3) . . ?
N3A C5A H5A 109.4 . . ?
C4A C5A H5A 109.4 . . ?
N3A C5A H5B 109.4 . . ?
C4A C5A H5B 109.4 . . ?
H5A C5A H5B 108.0 . . ?
C5A N3A C12A 109.2(3) . . ?
C5A N3A C6A 109.4(3) . . ?
C12A N3A C6A 109.8(3) . . ?
C5A N3A Fe1A 105.3(2) . . ?
C12A N3A Fe1A 109.8(2) . . ?
C6A N3A Fe1A 113.2(2) . . ?
N3A C6A C7A 116.1(3) . . ?
N3A C6A H6A 108.3 . . ?
C7A C6A H6A 108.3 . . ?
N3A C6A H6B 108.3 . . ?
C7A C6A H6B 108.3 . . ?
H6A C6A H6B 107.4 . . ?
C6A C7A C8A 116.5(3) . . ?
C6A C7A H7A 108.2 . . ?
C8A C7A H7A 108.2 . . ?
C6A C7A H7B 108.2 . . ?
C8A C7A H7B 108.2 . . ?
H7A C7A H7B 107.3 . . ?
N4A C8A C7A 114.2(3) . . ?
N4A C8A H8A 108.7 . . ?
C7A C8A H8A 108.7 . . ?
N4A C8A H8B 108.7 . . ?
C7A C8A H8B 108.7 . . ?
H8A C8A H8B 107.6 . . ?
C9A N4A C13A 109.8(3) . . ?
C9A N4A C8A 109.8(3) . . ?
C13A N4A C8A 108.8(3) . . ?
C9A N4A Fe1A 103.2(2) . . ?
C13A N4A Fe1A 111.6(2) . . ?
C8A N4A Fe1A 113.6(2) . . ?
N4A C9A C10A 111.1(3) . . ?
N4A C9A H9A 109.4 . . ?
C10A C9A H9A 109.4 . . ?
N4A C9A H9B 109.4 . . ?
C10A C9A H9B 109.4 . . ?
H9A C9A H9B 108.0 . . ?
N1A C10A C9A 111.6(3) . . ?
N1A C10A H10A 109.3 . . ?
C9A C10A H10A 109.3 . . ?
N1A C10A H10B 109.3 . . ?
C9A C10A H10B 109.3 . . ?
H10A C10A H10B 108.0 . . ?
N2A C11A H11A 109.5 . . ?
N2A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
N2A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
N3A C12A H12A 109.5 . . ?
N3A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
N3A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
N4A C13A H13A 109.5 . . ?
N4A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
N4A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
N1A C14A C15A 109.0(3) . . ?
N1A C14A H14A 109.9 . . ?
C15A C14A H14A 109.9 . . ?
N1A C14A H14B 109.9 . . ?
C15A C14A H14B 109.9 . . ?
H14A C14A H14B 108.3 . . ?
O1A C15A N5A 120.8(3) . . ?
O1A C15A C14A 118.6(3) . . ?
N5A C15A C14A 120.6(3) . . ?
C15A O1A Fe1A 119.0(2) . . ?
C15A N5A C17A 119.8(3) . . ?
C15A N5A C16A 123.4(3) . . ?
C17A N5A C16A 116.9(3) . . ?
N5A C16A H16A 109.5 . . ?
N5A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
N5A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
N5A C17A H17A 109.5 . . ?
N5A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
N5A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
O1B Fe1B N4B 98.65(11) . . ?
O1B Fe1B N2B 116.51(11) . . ?
N4B Fe1B N2B 143.53(11) . . ?
O1B Fe1B N3B 107.41(10) . . ?
N4B Fe1B N3B 94.82(11) . . ?
N2B Fe1B N3B 84.16(11) . . ?
O1B Fe1B N1B 78.50(10) . . ?
N4B Fe1B N1B 85.22(11) . . ?
N2B Fe1B N1B 92.23(11) . . ?
N3B Fe1B N1B 173.99(10) . . ?
C1B N1B C14B 111.4(3) . . ?
C1B N1B C10B 109.2(3) . . ?
C14B N1B C10B 108.5(3) . . ?
C1B N1B Fe1B 117.4(2) . . ?
C14B N1B Fe1B 106.6(2) . . ?
C10B N1B Fe1B 103.1(2) . . ?
N1B C1B C2B 115.7(3) . . ?
N1B C1B H1C 108.4 . . ?
C2B C1B H1C 108.4 . . ?
N1B C1B H1D 108.4 . . ?
C2B C1B H1D 108.4 . . ?
H1C C1B H1D 107.4 . . ?
C3B C2B C1B 116.4(3) . . ?
C3B C2B H2C 108.2 . . ?
C1B C2B H2C 108.2 . . ?
C3B C2B H2D 108.2 . . ?
C1B C2B H2D 108.2 . . ?
H2C C2B H2D 107.3 . . ?
N2B C3B C2B 114.8(3) . . ?
N2B C3B H3C 108.6 . . ?
C2B C3B H3C 108.6 . . ?
N2B C3B H3D 108.6 . . ?
C2B C3B H3D 108.6 . . ?
H3C C3B H3D 107.6 . . ?
C4B N2B C3B 109.3(3) . . ?
C4B N2B C11B 109.5(3) . . ?
C3B N2B C11B 109.1(3) . . ?
C4B N2B Fe1B 104.7(2) . . ?
C3B N2B Fe1B 114.1(2) . . ?
C11B N2B Fe1B 110.0(2) . . ?
N2B C4B C5B 110.5(3) . . ?
N2B C4B H4C 109.6 . . ?
C5B C4B H4C 109.6 . . ?
N2B C4B H4D 109.6 . . ?
C5B C4B H4D 109.6 . . ?
H4C C4B H4D 108.1 . . ?
N3B C5B C4B 110.6(3) . . ?
N3B C5B H5C 109.5 . . ?
C4B C5B H5C 109.5 . . ?
N3B C5B H5D 109.5 . . ?
C4B C5B H5D 109.5 . . ?
H5C C5B H5D 108.1 . . ?
C6B N3B C12B 110.3(3) . . ?
C6B N3B C5B 108.6(3) . . ?
C12B N3B C5B 108.5(3) . . ?
C6B N3B Fe1B 113.8(2) . . ?
C12B N3B Fe1B 110.2(2) . . ?
C5B N3B Fe1B 105.3(2) . . ?
N3B C6B C7B 115.9(3) . . ?
N3B C6B H6C 108.3 . . ?
C7B C6B H6C 108.3 . . ?
N3B C6B H6D 108.3 . . ?
C7B C6B H6D 108.3 . . ?
H6C C6B H6D 107.4 . . ?
C8B C7B C6B 115.4(3) . . ?
C8B C7B H7C 108.4 . . ?
C6B C7B H7C 108.4 . . ?
C8B C7B H7D 108.4 . . ?
C6B C7B H7D 108.4 . . ?
H7C C7B H7D 107.5 . . ?
N4B C8B C7B 114.3(3) . . ?
N4B C8B H8C 108.7 . . ?
C7B C8B H8C 108.7 . . ?
N4B C8B H8D 108.7 . . ?
C7B C8B H8D 108.7 . . ?
H8C C8B H8D 107.6 . . ?
C13B N4B C9B 109.1(3) . . ?
C13B N4B C8B 108.8(3) . . ?
C9B N4B C8B 109.0(3) . . ?
C13B N4B Fe1B 113.5(2) . . ?
C9B N4B Fe1B 103.0(2) . . ?
C8B N4B Fe1B 113.1(2) . . ?
N4B C9B C10B 111.0(3) . . ?
N4B C9B H9C 109.4 . . ?
C10B C9B H9C 109.4 . . ?
N4B C9B H9D 109.4 . . ?
C10B C9B H9D 109.4 . . ?
H9C C9B H9D 108.0 . . ?
N1B C10B C9B 110.8(3) . . ?
N1B C10B H10C 109.5 . . ?
C9B C10B H10C 109.5 . . ?
N1B C10B H10D 109.5 . . ?
C9B C10B H10D 109.5 . . ?
H10C C10B H10D 108.1 . . ?
N2B C11B H11D 109.5 . . ?
N2B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
N2B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
N3B C12B H12D 109.5 . . ?
N3B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
N3B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
N4B C13B H13D 109.5 . . ?
N4B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
N4B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
N1B C14B C15B 108.7(3) . . ?
N1B C14B H14C 110.0 . . ?
C15B C14B H14C 110.0 . . ?
N1B C14B H14D 110.0 . . ?
C15B C14B H14D 110.0 . . ?
H14C C14B H14D 108.3 . . ?
O1B C15B N5B 120.6(3) . . ?
O1B C15B C14B 118.7(3) . . ?
N5B C15B C14B 120.7(3) . . ?
C15B O1B Fe1B 118.7(2) . . ?
C15B N5B C17B 119.7(3) . . ?
C15B N5B C16B 123.7(3) . . ?
C17B N5B C16B 116.6(3) . . ?
N5B C16B H16D 109.5 . . ?
N5B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
N5B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
N5B C17B H17D 109.5 . . ?
N5B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
N5B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
O1 S1 O3 112.9(2) . . ?
O1 S1 O2 115.2(2) . . ?
O3 S1 O2 116.2(2) . . ?
O1 S1 C1 103.1(3) . . ?
O3 S1 C1 103.7(2) . . ?
O2 S1 C1 103.7(2) . . ?
F3 C1 F2 108.8(5) . . ?
F3 C1 F1 107.7(5) . . ?
F2 C1 F1 104.4(5) . . ?
F3 C1 S1 112.5(4) . . ?
F2 C1 S1 112.3(3) . . ?
F1 C1 S1 110.7(4) . . ?
O5 S2 O4 115.79(19) . . ?
O5 S2 O6 114.96(19) . . ?
O4 S2 O6 114.46(18) . . ?
O5 S2 C2 102.16(18) . . ?
O4 S2 C2 103.67(18) . . ?
O6 S2 C2 103.26(18) . . ?
F4 C2 F5 107.1(3) . . ?
F4 C2 F6 107.8(3) . . ?
F5 C2 F6 107.0(3) . . ?
F4 C2 S2 111.4(3) . . ?
F5 C2 S2 111.7(3) . . ?
F6 C2 S2 111.6(3) . . ?
O7 S3 O9 116.6(2) . . ?
O7 S3 O8 114.3(2) . . ?
O9 S3 O8 114.1(2) . . ?
O7 S3 C3 103.7(2) . . ?
O9 S3 C3 103.5(3) . . ?
O8 S3 C3 102.2(2) . . ?
F9 C3 F7 109.0(5) . . ?
F9 C3 F8 105.8(5) . . ?
F7 C3 F8 106.8(4) . . ?
F9 C3 S3 112.0(4) . . ?
F7 C3 S3 111.8(4) . . ?
F8 C3 S3 111.2(4) . . ?
O11 S4 O12 114.63(18) . . ?
O11 S4 O10 115.75(18) . . ?
O12 S4 O10 114.61(18) . . ?
O11 S4 C4 103.03(18) . . ?
O12 S4 C4 103.41(18) . . ?
O10 S4 C4 102.95(18) . . ?
F11 C4 F12 107.4(3) . . ?
F11 C4 F10 106.8(3) . . ?
F12 C4 F10 106.7(3) . . ?
F11 C4 S4 112.6(3) . . ?
F12 C4 S4 112.0(3) . . ?
F10 C4 S4 111.0(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
O1A Fe1A N1A C14A -24.5(2) . . . . ?
N2A Fe1A N1A C14A 91.1(2) . . . . ?
N4A Fe1A N1A C14A -125.5(2) . . . . ?
N3A Fe1A N1A C14A 139.1(12) . . . . ?
O1A Fe1A N1A C10A 90.3(2) . . . . ?
N2A Fe1A N1A C10A -154.2(2) . . . . ?
N4A Fe1A N1A C10A -10.7(2) . . . . ?
N3A Fe1A N1A C10A -106.2(12) . . . . ?
O1A Fe1A N1A C1A -150.5(3) . . . . ?
N2A Fe1A N1A C1A -35.0(3) . . . . ?
N4A Fe1A N1A C1A 108.5(3) . . . . ?
N3A Fe1A N1A C1A 13.0(13) . . . . ?
C14A N1A C1A C2A -73.9(4) . . . . ?
C10A N1A C1A C2A 164.8(3) . . . . ?
Fe1A N1A C1A C2A 49.6(4) . . . . ?
N1A C1A C2A C3A -65.2(4) . . . . ?
C1A C2A C3A N2A 72.7(4) . . . . ?
C2A C3A N2A C11A 61.8(4) . . . . ?
C2A C3A N2A C4A -178.5(3) . . . . ?
C2A C3A N2A Fe1A -61.7(4) . . . . ?
O1A Fe1A N2A C3A 118.3(2) . . . . ?
N4A Fe1A N2A C3A -44.9(3) . . . . ?
N3A Fe1A N2A C3A -135.5(2) . . . . ?
N1A Fe1A N2A C3A 40.2(2) . . . . ?
O1A Fe1A N2A C11A -5.4(3) . . . . ?
N4A Fe1A N2A C11A -168.6(3) . . . . ?
N3A Fe1A N2A C11A 100.8(3) . . . . ?
N1A Fe1A N2A C11A -83.5(3) . . . . ?
O1A Fe1A N2A C4A -122.8(2) . . . . ?
N4A Fe1A N2A C4A 74.0(3) . . . . ?
N3A Fe1A N2A C4A -16.6(2) . . . . ?
N1A Fe1A N2A C4A 159.1(2) . . . . ?
C3A N2A C4A C5A 165.0(3) . . . . ?
C11A N2A C4A C5A -74.9(4) . . . . ?
Fe1A N2A C4A C5A 42.6(3) . . . . ?
N2A C4A C5A N3A -57.5(4) . . . . ?
C4A C5A N3A C12A 156.6(3) . . . . ?
C4A C5A N3A C6A -83.2(4) . . . . ?
C4A C5A N3A Fe1A 38.8(3) . . . . ?
O1A Fe1A N3A C5A 103.1(2) . . . . ?
N2A Fe1A N3A C5A -11.7(2) . . . . ?
N4A Fe1A N3A C5A -155.0(2) . . . . ?
N1A Fe1A N3A C5A -60.0(13) . . . . ?
O1A Fe1A N3A C12A -14.3(3) . . . . ?
N2A Fe1A N3A C12A -129.1(3) . . . . ?
N4A Fe1A N3A C12A 87.6(3) . . . . ?
N1A Fe1A N3A C12A -177.4(11) . . . . ?
O1A Fe1A N3A C6A -137.5(2) . . . . ?
N2A Fe1A N3A C6A 107.7(3) . . . . ?
N4A Fe1A N3A C6A -35.6(3) . . . . ?
N1A Fe1A N3A C6A 59.4(13) . . . . ?
C5A N3A C6A C7A 170.1(3) . . . . ?
C12A N3A C6A C7A -70.1(5) . . . . ?
Fe1A N3A C6A C7A 53.1(4) . . . . ?
N3A C6A C7A C8A -70.0(5) . . . . ?
C6A C7A C8A N4A 71.2(4) . . . . ?
C7A C8A N4A C9A -171.2(3) . . . . ?
C7A C8A N4A C13A 68.7(4) . . . . ?
C7A C8A N4A Fe1A -56.2(4) . . . . ?
O1A Fe1A N4A C9A -95.2(2) . . . . ?
N2A Fe1A N4A C9A 69.4(3) . . . . ?
N3A Fe1A N4A C9A 156.3(2) . . . . ?
N1A Fe1A N4A C9A -18.0(2) . . . . ?
O1A Fe1A N4A C13A 22.6(3) . . . . ?
N2A Fe1A N4A C13A -172.8(3) . . . . ?
N3A Fe1A N4A C13A -85.9(3) . . . . ?
N1A Fe1A N4A C13A 99.8(3) . . . . ?
O1A Fe1A N4A C8A 146.0(3) . . . . ?
N2A Fe1A N4A C8A -49.4(4) . . . . ?
N3A Fe1A N4A C8A 37.5(3) . . . . ?
N1A Fe1A N4A C8A -136.8(3) . . . . ?
C13A N4A C9A C10A -74.0(4) . . . . ?
C8A N4A C9A C10A 166.4(3) . . . . ?
Fe1A N4A C9A C10A 45.0(3) . . . . ?
C14A N1A C10A C9A 151.6(3) . . . . ?
C1A N1A C10A C9A -85.4(4) . . . . ?
Fe1A N1A C10A C9A 38.5(3) . . . . ?
N4A C9A C10A N1A -60.7(4) . . . . ?
C10A N1A C14A C15A -81.4(3) . . . . ?
C1A N1A C14A C15A 157.2(3) . . . . ?
Fe1A N1A C14A C15A 28.7(3) . . . . ?
N1A C14A C15A O1A -19.2(4) . . . . ?
N1A C14A C15A N5A 161.5(3) . . . . ?
N5A C15A O1A Fe1A 176.0(2) . . . . ?
C14A C15A O1A Fe1A -3.3(4) . . . . ?
N2A Fe1A O1A C15A -70.9(3) . . . . ?
N4A Fe1A O1A C15A 99.1(3) . . . . ?
N3A Fe1A O1A C15A -162.3(2) . . . . ?
N1A Fe1A O1A C15A 16.0(2) . . . . ?
O1A C15A N5A C17A 4.4(5) . . . . ?
C14A C15A N5A C17A -176.3(3) . . . . ?
O1A C15A N5A C16A -175.0(3) . . . . ?
C14A C15A N5A C16A 4.3(5) . . . . ?
O1B Fe1B N1B C1B -150.9(3) . . . . ?
N4B Fe1B N1B C1B 109.3(2) . . . . ?
N2B Fe1B N1B C1B -34.3(2) . . . . ?
N3B Fe1B N1B C1B 18.6(12) . . . . ?
O1B Fe1B N1B C14B -25.1(2) . . . . ?
N4B Fe1B N1B C14B -125.0(2) . . . . ?
N2B Fe1B N1B C14B 91.5(2) . . . . ?
N3B Fe1B N1B C14B 144.4(10) . . . . ?
O1B Fe1B N1B C10B 89.0(2) . . . . ?
N4B Fe1B N1B C10B -10.8(2) . . . . ?
N2B Fe1B N1B C10B -154.4(2) . . . . ?
N3B Fe1B N1B C10B -101.4(10) . . . . ?
C14B N1B C1B C2B -74.6(4) . . . . ?
C10B N1B C1B C2B 165.5(3) . . . . ?
Fe1B N1B C1B C2B 48.8(4) . . . . ?
N1B C1B C2B C3B -64.3(4) . . . . ?
C1B C2B C3B N2B 71.8(4) . . . . ?
C2B C3B N2B C4B -177.4(3) . . . . ?
C2B C3B N2B C11B 62.8(4) . . . . ?
C2B C3B N2B Fe1B -60.6(3) . . . . ?
O1B Fe1B N2B C4B -123.4(2) . . . . ?
N4B Fe1B N2B C4B 73.3(3) . . . . ?
N3B Fe1B N2B C4B -16.9(2) . . . . ?
N1B Fe1B N2B C4B 158.3(2) . . . . ?
O1B Fe1B N2B C3B 117.1(2) . . . . ?
N4B Fe1B N2B C3B -46.1(3) . . . . ?
N3B Fe1B N2B C3B -136.3(2) . . . . ?
N1B Fe1B N2B C3B 38.8(2) . . . . ?
O1B Fe1B N2B C11B -5.9(3) . . . . ?
N4B Fe1B N2B C11B -169.1(2) . . . . ?
N3B Fe1B N2B C11B 100.7(2) . . . . ?
N1B Fe1B N2B C11B -84.1(2) . . . . ?
C3B N2B C4B C5B 165.9(3) . . . . ?
C11B N2B C4B C5B -74.6(4) . . . . ?
Fe1B N2B C4B C5B 43.3(3) . . . . ?
N2B C4B C5B N3B -57.7(4) . . . . ?
C4B C5B N3B C6B -83.8(4) . . . . ?
C4B C5B N3B C12B 156.4(3) . . . . ?
C4B C5B N3B Fe1B 38.5(3) . . . . ?
O1B Fe1B N3B C6B -136.6(2) . . . . ?
N4B Fe1B N3B C6B -35.9(2) . . . . ?
N2B Fe1B N3B C6B 107.4(2) . . . . ?
N1B Fe1B N3B C6B 54.2(11) . . . . ?
O1B Fe1B N3B C12B -12.1(3) . . . . ?
N4B Fe1B N3B C12B 88.5(3) . . . . ?
N2B Fe1B N3B C12B -128.1(3) . . . . ?
N1B Fe1B N3B C12B 179(49) . . . . ?
O1B Fe1B N3B C5B 104.6(2) . . . . ?
N4B Fe1B N3B C5B -154.8(2) . . . . ?
N2B Fe1B N3B C5B -11.4(2) . . . . ?
N1B Fe1B N3B C5B -64.6(11) . . . . ?
C12B N3B C6B C7B -71.3(4) . . . . ?
C5B N3B C6B C7B 170.0(3) . . . . ?
Fe1B N3B C6B C7B 53.1(4) . . . . ?
N3B C6B C7B C8B -69.7(5) . . . . ?
C6B C7B C8B N4B 72.4(4) . . . . ?
C7B C8B N4B C13B 68.8(4) . . . . ?
C7B C8B N4B C9B -172.3(3) . . . . ?
C7B C8B N4B Fe1B -58.3(4) . . . . ?
O1B Fe1B N4B C13B 22.2(3) . . . . ?
N2B Fe1B N4B C13B -172.9(2) . . . . ?
N3B Fe1B N4B C13B -86.2(3) . . . . ?
N1B Fe1B N4B C13B 99.8(3) . . . . ?
O1B Fe1B N4B C9B -95.7(2) . . . . ?
N2B Fe1B N4B C9B 69.2(3) . . . . ?
N3B Fe1B N4B C9B 155.9(2) . . . . ?
N1B Fe1B N4B C9B -18.1(2) . . . . ?
O1B Fe1B N4B C8B 146.8(3) . . . . ?
N2B Fe1B N4B C8B -48.4(3) . . . . ?
N3B Fe1B N4B C8B 38.3(3) . . . . ?
N1B Fe1B N4B C8B -135.6(3) . . . . ?
C13B N4B C9B C10B -75.4(4) . . . . ?
C8B N4B C9B C10B 165.8(3) . . . . ?
Fe1B N4B C9B C10B 45.5(3) . . . . ?
C1B N1B C10B C9B -86.8(4) . . . . ?
C14B N1B C10B C9B 151.6(3) . . . . ?
Fe1B N1B C10B C9B 38.8(3) . . . . ?
N4B C9B C10B N1B -60.8(4) . . . . ?
C1B N1B C14B C15B 159.0(3) . . . . ?
C10B N1B C14B C15B -80.6(3) . . . . ?
Fe1B N1B C14B C15B 29.8(3) . . . . ?
N1B C14B C15B O1B -20.3(4) . . . . ?
N1B C14B C15B N5B 160.5(3) . . . . ?
N5B C15B O1B Fe1B 176.6(2) . . . . ?
C14B C15B O1B Fe1B -2.6(4) . . . . ?
N4B Fe1B O1B C15B 99.5(3) . . . . ?
N2B Fe1B O1B C15B -70.6(3) . . . . ?
N3B Fe1B O1B C15B -162.7(2) . . . . ?
N1B Fe1B O1B C15B 16.2(3) . . . . ?
O1B C15B N5B C17B 5.7(5) . . . . ?
C14B C15B N5B C17B -175.1(3) . . . . ?
O1B C15B N5B C16B -175.3(3) . . . . ?
C14B C15B N5B C16B 3.9(5) . . . . ?
O1 S1 C1 F3 -64.1(5) . . . . ?
O3 S1 C1 F3 178.0(4) . . . . ?
O2 S1 C1 F3 56.3(5) . . . . ?
O1 S1 C1 F2 59.1(5) . . . . ?
O3 S1 C1 F2 -58.7(5) . . . . ?
O2 S1 C1 F2 179.5(4) . . . . ?
O1 S1 C1 F1 175.3(4) . . . . ?
O3 S1 C1 F1 57.5(4) . . . . ?
O2 S1 C1 F1 -64.3(4) . . . . ?
O5 S2 C2 F4 -61.5(3) . . . . ?
O4 S2 C2 F4 177.8(3) . . . . ?
O6 S2 C2 F4 58.1(3) . . . . ?
O5 S2 C2 F5 178.8(3) . . . . ?
O4 S2 C2 F5 58.1(3) . . . . ?
O6 S2 C2 F5 -61.5(3) . . . . ?
O5 S2 C2 F6 59.1(3) . . . . ?
O4 S2 C2 F6 -61.6(3) . . . . ?
O6 S2 C2 F6 178.7(3) . . . . ?
O7 S3 C3 F9 55.1(4) . . . . ?
O9 S3 C3 F9 177.3(4) . . . . ?
O8 S3 C3 F9 -64.0(4) . . . . ?
O7 S3 C3 F7 177.8(4) . . . . ?
O9 S3 C3 F7 -60.1(4) . . . . ?
O8 S3 C3 F7 58.6(4) . . . . ?
O7 S3 C3 F8 -63.0(4) . . . . ?
O9 S3 C3 F8 59.2(4) . . . . ?
O8 S3 C3 F8 177.9(4) . . . . ?
O11 S4 C4 F11 -179.4(3) . . . . ?
O12 S4 C4 F11 -59.8(3) . . . . ?
O10 S4 C4 F11 59.9(3) . . . . ?
O11 S4 C4 F12 59.4(3) . . . . ?
O12 S4 C4 F12 179.1(3) . . . . ?
O10 S4 C4 F12 -61.3(3) . . . . ?
O11 S4 C4 F10 -59.7(3) . . . . ?
O12 S4 C4 F10 59.9(3) . . . . ?
O10 S4 C4 F10 179.5(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.075
_database_code_depnum_ccdc_archive 'CCDC 964341'
#######################################################################
#
#                 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_07217a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            07217a
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H37 Fe N5 O2, 2(C F3 O3 S)'
_chemical_formula_sum            'C19 H37 F6 Fe N5 O8 S2'
_chemical_formula_weight         697.51

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/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                   12.4264(12)
_cell_length_b                   11.0862(10)
_cell_length_c                   20.4399(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.500(2)
_cell_angle_gamma                90.00
_cell_volume                     2807.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    2845
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      27.44
_exptl_crystal_description       Plate
_exptl_crystal_colour            Brown
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1448
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7208
_exptl_absorpt_correction_T_max  0.9548
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'

_exptl_special_details           'Dr. J. England / Prof. L. Que'

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6431
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         27.50
_reflns_number_total             6431
_reflns_number_gt                5224
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0431P)^2^+1.4286P] where P=(Fo^2^+2Fc^2^)/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         6431
_refine_ls_number_parameters     375
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0878
_refine_ls_wR_factor_gt          0.0836
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_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
Fe1 Fe 0.44666(2) 0.45928(2) 0.695214(12) 0.01266(7) Uani 1 1 d . . .
O1 O 0.36533(11) 0.36335(12) 0.72931(6) 0.0196(3) Uani 1 1 d . . .
N1 N 0.35578(13) 0.61050(14) 0.71001(8) 0.0175(3) Uani 1 1 d . . .
C1 C 0.26708(16) 0.61372(19) 0.65433(10) 0.0236(4) Uani 1 1 d . . .
H1B H 0.2003 0.6470 0.6707 0.028 Uiso 1 1 calc R . .
H1C H 0.2891 0.6674 0.6191 0.028 Uiso 1 1 calc R . .
C2 C 0.24477(15) 0.48923(19) 0.62683(10) 0.0234(4) Uani 1 1 d . . .
H2A H 0.2114 0.4387 0.6596 0.028 Uiso 1 1 calc R . .
H2B H 0.1940 0.4943 0.5871 0.028 Uiso 1 1 calc R . .
N2 N 0.34898(12) 0.43391(14) 0.60989(8) 0.0174(3) Uani 1 1 d . . .
C3 C 0.32897(17) 0.30185(18) 0.59666(10) 0.0249(4) Uani 1 1 d . . .
H3A H 0.2823 0.2941 0.5553 0.030 Uiso 1 1 calc R . .
H3B H 0.2884 0.2687 0.6324 0.030 Uiso 1 1 calc R . .
C4 C 0.42836(19) 0.22559(19) 0.59106(11) 0.0294(5) Uani 1 1 d . . .
H4A H 0.4692 0.2593 0.5556 0.035 Uiso 1 1 calc R . .
H4B H 0.4050 0.1433 0.5775 0.035 Uiso 1 1 calc R . .
C5 C 0.50390(18) 0.21571(17) 0.65246(11) 0.0271(5) Uani 1 1 d . . .
H5A H 0.4625 0.1872 0.6889 0.033 Uiso 1 1 calc R . .
H5B H 0.5596 0.1543 0.6452 0.033 Uiso 1 1 calc R . .
N3 N 0.55875(13) 0.33175(14) 0.67242(8) 0.0194(3) Uani 1 1 d . . .
C6 C 0.63182(17) 0.31078(19) 0.73447(10) 0.0264(4) Uani 1 1 d . . .
H6A H 0.6542 0.2251 0.7369 0.032 Uiso 1 1 calc R . .
H6B H 0.6976 0.3610 0.7334 0.032 Uiso 1 1 calc R . .
C7 C 0.57361(17) 0.34264(18) 0.79418(10) 0.0246(4) Uani 1 1 d . . .
H7A H 0.5137 0.2853 0.7990 0.029 Uiso 1 1 calc R . .
H7B H 0.6240 0.3377 0.8341 0.029 Uiso 1 1 calc R . .
N4 N 0.53027(13) 0.46819(14) 0.78602(8) 0.0172(3) Uani 1 1 d . . .
C8 C 0.45609(17) 0.48829(19) 0.83943(9) 0.0230(4) Uani 1 1 d . . .
H8A H 0.5001 0.4906 0.8819 0.028 Uiso 1 1 calc R . .
H8B H 0.4071 0.4180 0.8405 0.028 Uiso 1 1 calc R . .
C9 C 0.38814(17) 0.60149(19) 0.83368(10) 0.0246(4) Uani 1 1 d . . .
H9A H 0.4370 0.6718 0.8322 0.029 Uiso 1 1 calc R . .
H9B H 0.3489 0.6092 0.8738 0.029 Uiso 1 1 calc R . .
C10 C 0.30639(16) 0.60733(18) 0.77434(10) 0.0228(4) Uani 1 1 d . . .
H10A H 0.2583 0.5362 0.7750 0.027 Uiso 1 1 calc R . .
H10B H 0.2613 0.6803 0.7780 0.027 Uiso 1 1 calc R . .
C11 C 0.42136(15) 0.72270(16) 0.70449(9) 0.0181(4) Uani 1 1 d . . .
H11A H 0.4501 0.7499 0.7486 0.022 Uiso 1 1 calc R . .
H11B H 0.3760 0.7879 0.6839 0.022 Uiso 1 1 calc R . .
C12 C 0.51297(14) 0.69396(16) 0.66281(8) 0.0138(3) Uani 1 1 d . . .
O2 O 0.53460(10) 0.58304(11) 0.65420(6) 0.0144(3) Uani 1 1 d . . .
N5 N 0.57095(12) 0.77805(13) 0.63760(7) 0.0151(3) Uani 1 1 d . . .
C13 C 0.55444(16) 0.90790(16) 0.64513(10) 0.0215(4) Uani 1 1 d . . .
H13A H 0.4890 0.9218 0.6679 0.032 Uiso 1 1 calc R . .
H13B H 0.5465 0.9460 0.6018 0.032 Uiso 1 1 calc R . .
H13C H 0.6167 0.9428 0.6708 0.032 Uiso 1 1 calc R . .
C14 C 0.65959(15) 0.74174(18) 0.59833(10) 0.0210(4) Uani 1 1 d . . .
H14A H 0.6320 0.6864 0.5636 0.032 Uiso 1 1 calc R . .
H14B H 0.7158 0.7012 0.6266 0.032 Uiso 1 1 calc R . .
H14C H 0.6901 0.8134 0.5786 0.032 Uiso 1 1 calc R . .
C15 C 0.38305(16) 0.49095(19) 0.54903(9) 0.0218(4) Uani 1 1 d . . .
H15A H 0.3265 0.4796 0.5134 0.033 Uiso 1 1 calc R . .
H15B H 0.4501 0.4535 0.5370 0.033 Uiso 1 1 calc R . .
H15C H 0.3949 0.5774 0.5566 0.033 Uiso 1 1 calc R . .
C16 C 0.63270(16) 0.36652(18) 0.62156(10) 0.0225(4) Uani 1 1 d . . .
H16A H 0.6839 0.3008 0.6158 0.034 Uiso 1 1 calc R . .
H16B H 0.6724 0.4396 0.6356 0.034 Uiso 1 1 calc R . .
H16C H 0.5904 0.3820 0.5799 0.034 Uiso 1 1 calc R . .
C17 C 0.62215(16) 0.55587(18) 0.79365(10) 0.0220(4) Uani 1 1 d . . .
H17A H 0.6652 0.5401 0.8350 0.033 Uiso 1 1 calc R . .
H17B H 0.5937 0.6383 0.7940 0.033 Uiso 1 1 calc R . .
H17C H 0.6677 0.5466 0.7569 0.033 Uiso 1 1 calc R . .
S1 S 0.30378(4) 0.89481(4) 0.52977(3) 0.02367(12) Uani 1 1 d . . .
O3 O 0.32791(17) 0.98568(17) 0.48314(10) 0.0519(5) Uani 1 1 d . . .
O4 O 0.36434(12) 0.78455(14) 0.52621(8) 0.0313(3) Uani 1 1 d . . .
O5 O 0.29363(13) 0.93644(15) 0.59595(8) 0.0360(4) Uani 1 1 d . . .
C18 C 0.16618(18) 0.8496(2) 0.50257(10) 0.0298(5) Uani 1 1 d . . .
F1 F 0.13024(12) 0.76445(16) 0.54065(7) 0.0509(4) Uani 1 1 d . . .
F2 F 0.09880(12) 0.94299(16) 0.50422(8) 0.0535(4) Uani 1 1 d . . .
F3 F 0.15938(12) 0.80891(14) 0.44108(6) 0.0438(4) Uani 1 1 d . . .
S2 S 0.92785(4) 0.47736(4) 0.68076(2) 0.02081(11) Uani 1 1 d . . .
O6 O 0.83784(13) 0.55212(14) 0.69531(8) 0.0328(4) Uani 1 1 d . . .
O7 O 1.03133(13) 0.51971(17) 0.70723(8) 0.0385(4) Uani 1 1 d . . .
O8 O 0.90843(15) 0.35065(14) 0.68825(8) 0.0386(4) Uani 1 1 d . . .
C19 C 0.93243(19) 0.4966(3) 0.59240(11) 0.0365(6) Uani 1 1 d . . .
F4 F 1.00465(12) 0.4231(2) 0.56891(8) 0.0680(6) Uani 1 1 d . . .
F5 F 0.83800(11) 0.47123(15) 0.55998(6) 0.0422(4) Uani 1 1 d . . .
F6 F 0.95899(19) 0.60808(18) 0.57835(8) 0.0819(7) Uani 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 0.01427(13) 0.00999(12) 0.01413(13) 0.00117(9) 0.00371(9) -0.00107(9)
O1 0.0224(7) 0.0161(6) 0.0211(7) 0.0027(5) 0.0063(5) -0.0050(5)
N1 0.0181(8) 0.0157(8) 0.0196(8) 0.0020(6) 0.0067(6) 0.0007(6)
C1 0.0201(10) 0.0276(11) 0.0233(10) 0.0033(8) 0.0021(8) 0.0059(8)
C2 0.0139(9) 0.0337(11) 0.0225(10) 0.0027(8) 0.0012(8) -0.0021(8)
N2 0.0161(8) 0.0193(8) 0.0173(8) -0.0001(6) 0.0041(6) -0.0045(6)
C3 0.0297(11) 0.0229(10) 0.0224(10) -0.0047(8) 0.0046(8) -0.0124(9)
C4 0.0396(12) 0.0187(10) 0.0309(11) -0.0077(8) 0.0084(10) -0.0064(9)
C5 0.0360(12) 0.0111(9) 0.0356(12) -0.0015(8) 0.0111(10) -0.0017(8)
N3 0.0221(8) 0.0125(7) 0.0244(8) 0.0007(6) 0.0075(7) 0.0012(6)
C6 0.0288(11) 0.0214(10) 0.0289(11) 0.0011(8) 0.0017(9) 0.0090(8)
C7 0.0293(11) 0.0175(10) 0.0265(10) 0.0067(8) -0.0009(8) 0.0073(8)
N4 0.0195(8) 0.0152(8) 0.0173(7) 0.0016(6) 0.0028(6) 0.0022(6)
C8 0.0278(11) 0.0260(10) 0.0159(9) 0.0024(8) 0.0059(8) 0.0031(8)
C9 0.0304(11) 0.0254(11) 0.0189(10) -0.0013(8) 0.0084(8) 0.0035(8)
C10 0.0239(10) 0.0231(10) 0.0233(10) 0.0003(8) 0.0124(8) 0.0036(8)
C11 0.0196(9) 0.0134(9) 0.0221(9) 0.0005(7) 0.0067(8) 0.0012(7)
C12 0.0133(8) 0.0144(8) 0.0133(8) 0.0002(7) -0.0022(7) 0.0001(7)
O2 0.0155(6) 0.0099(6) 0.0185(6) 0.0005(5) 0.0049(5) 0.0006(5)
N5 0.0175(7) 0.0114(7) 0.0168(7) 0.0013(6) 0.0030(6) -0.0017(6)
C13 0.0272(10) 0.0111(9) 0.0266(10) 0.0008(7) 0.0040(8) -0.0017(8)
C14 0.0210(9) 0.0202(10) 0.0231(10) -0.0004(8) 0.0095(8) -0.0033(8)
C15 0.0244(10) 0.0256(10) 0.0155(9) 0.0026(7) 0.0021(8) -0.0038(8)
C16 0.0223(10) 0.0187(10) 0.0278(10) -0.0013(8) 0.0108(8) 0.0018(8)
C17 0.0218(10) 0.0229(10) 0.0206(10) -0.0014(8) -0.0026(8) -0.0003(8)
S1 0.0265(3) 0.0190(2) 0.0261(3) 0.00413(19) 0.0058(2) 0.00058(19)
O3 0.0618(13) 0.0377(10) 0.0578(12) 0.0239(9) 0.0149(10) -0.0086(9)
O4 0.0299(8) 0.0280(8) 0.0362(9) -0.0012(7) 0.0037(7) 0.0087(6)
O5 0.0353(9) 0.0380(9) 0.0343(9) -0.0111(7) -0.0002(7) 0.0039(7)
C18 0.0290(11) 0.0390(13) 0.0212(10) 0.0013(9) 0.0015(9) 0.0075(10)
F1 0.0366(8) 0.0724(11) 0.0428(8) 0.0163(8) -0.0015(7) -0.0244(8)
F2 0.0415(9) 0.0769(12) 0.0410(9) -0.0077(8) -0.0040(7) 0.0337(8)
F3 0.0464(8) 0.0593(10) 0.0247(7) -0.0096(6) -0.0045(6) 0.0076(7)
S2 0.0196(2) 0.0227(2) 0.0200(2) -0.00023(18) 0.00096(18) 0.00078(18)
O6 0.0300(8) 0.0320(9) 0.0369(9) -0.0055(7) 0.0063(7) 0.0072(7)
O7 0.0244(8) 0.0628(12) 0.0283(8) -0.0121(8) 0.0017(7) -0.0085(8)
O8 0.0537(10) 0.0227(8) 0.0371(9) 0.0031(7) -0.0105(8) 0.0044(7)
C19 0.0299(12) 0.0560(15) 0.0244(11) -0.0023(10) 0.0056(9) -0.0137(11)
F4 0.0261(8) 0.1410(18) 0.0376(9) -0.0402(10) 0.0083(7) -0.0054(9)
F5 0.0283(7) 0.0729(11) 0.0243(7) 0.0061(7) -0.0049(5) -0.0052(7)
F6 0.1247(18) 0.0817(14) 0.0392(10) 0.0206(9) 0.0060(10) -0.0610(13)

_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 O1 1.6579(13) . ?
Fe1 O2 1.9807(12) . ?
Fe1 N1 2.0569(16) . ?
Fe1 N4 2.0571(16) . ?
Fe1 N3 2.0634(15) . ?
Fe1 N2 2.0644(16) . ?
N1 C10 1.494(2) . ?
N1 C11 1.496(2) . ?
N1 C1 1.521(3) . ?
C1 C2 1.508(3) . ?
C1 H1B 0.9900 . ?
C1 H1C 0.9900 . ?
C2 N2 1.498(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
N2 C15 1.487(2) . ?
N2 C3 1.506(2) . ?
C3 C4 1.508(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.511(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N3 1.497(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
N3 C16 1.491(2) . ?
N3 C6 1.519(3) . ?
C6 C7 1.509(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N4 1.497(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
N4 C17 1.498(2) . ?
N4 C8 1.500(2) . ?
C8 C9 1.512(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.521(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.508(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O2 1.274(2) . ?
C12 N5 1.308(2) . ?
N5 C13 1.464(2) . ?
N5 C14 1.469(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
S1 O3 1.4345(17) . ?
S1 O4 1.4403(15) . ?
S1 O5 1.4440(17) . ?
S1 C18 1.826(2) . ?
C18 F1 1.323(3) . ?
C18 F3 1.332(2) . ?
C18 F2 1.334(3) . ?
S2 O7 1.4344(16) . ?
S2 O8 1.4356(17) . ?
S2 O6 1.4418(16) . ?
S2 C19 1.824(2) . ?
C19 F6 1.317(3) . ?
C19 F4 1.329(3) . ?
C19 F5 1.332(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O2 175.57(6) . . ?
O1 Fe1 N1 95.81(6) . . ?
O2 Fe1 N1 79.93(6) . . ?
O1 Fe1 N4 86.16(6) . . ?
O2 Fe1 N4 95.29(6) . . ?
N1 Fe1 N4 94.16(6) . . ?
O1 Fe1 N3 95.74(6) . . ?
O2 Fe1 N3 88.53(6) . . ?
N1 Fe1 N3 168.45(6) . . ?
N4 Fe1 N3 86.25(6) . . ?
O1 Fe1 N2 86.00(6) . . ?
O2 Fe1 N2 92.54(6) . . ?
N1 Fe1 N2 86.67(6) . . ?
N4 Fe1 N2 172.16(6) . . ?
N3 Fe1 N2 94.50(6) . . ?
C10 N1 C11 110.45(15) . . ?
C10 N1 C1 109.59(15) . . ?
C11 N1 C1 106.92(14) . . ?
C10 N1 Fe1 112.23(12) . . ?
C11 N1 Fe1 110.97(11) . . ?
C1 N1 Fe1 106.45(11) . . ?
C2 C1 N1 111.01(16) . . ?
C2 C1 H1B 109.4 . . ?
N1 C1 H1B 109.4 . . ?
C2 C1 H1C 109.4 . . ?
N1 C1 H1C 109.4 . . ?
H1B C1 H1C 108.0 . . ?
N2 C2 C1 108.91(16) . . ?
N2 C2 H2A 109.9 . . ?
C1 C2 H2A 109.9 . . ?
N2 C2 H2B 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C15 N2 C2 109.12(15) . . ?
C15 N2 C3 108.48(15) . . ?
C2 N2 C3 107.83(15) . . ?
C15 N2 Fe1 117.51(12) . . ?
C2 N2 Fe1 102.17(11) . . ?
C3 N2 Fe1 111.23(12) . . ?
N2 C3 C4 115.71(16) . . ?
N2 C3 H3A 108.4 . . ?
C4 C3 H3A 108.4 . . ?
N2 C3 H3B 108.4 . . ?
C4 C3 H3B 108.4 . . ?
H3A C3 H3B 107.4 . . ?
C3 C4 C5 115.89(18) . . ?
C3 C4 H4A 108.3 . . ?
C5 C4 H4A 108.3 . . ?
C3 C4 H4B 108.3 . . ?
C5 C4 H4B 108.3 . . ?
H4A C4 H4B 107.4 . . ?
N3 C5 C4 113.81(16) . . ?
N3 C5 H5A 108.8 . . ?
C4 C5 H5A 108.8 . . ?
N3 C5 H5B 108.8 . . ?
C4 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C16 N3 C5 108.93(15) . . ?
C16 N3 C6 105.13(15) . . ?
C5 N3 C6 109.00(15) . . ?
C16 N3 Fe1 116.37(12) . . ?
C5 N3 Fe1 110.44(12) . . ?
C6 N3 Fe1 106.63(11) . . ?
C7 C6 N3 110.28(16) . . ?
C7 C6 H6A 109.6 . . ?
N3 C6 H6A 109.6 . . ?
C7 C6 H6B 109.6 . . ?
N3 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N4 C7 C6 108.58(16) . . ?
N4 C7 H7A 110.0 . . ?
C6 C7 H7A 110.0 . . ?
N4 C7 H7B 110.0 . . ?
C6 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?
C7 N4 C17 109.10(15) . . ?
C7 N4 C8 107.05(15) . . ?
C17 N4 C8 109.56(15) . . ?
C7 N4 Fe1 101.98(12) . . ?
C17 N4 Fe1 116.86(12) . . ?
C8 N4 Fe1 111.60(12) . . ?
N4 C8 C9 115.98(16) . . ?
N4 C8 H8A 108.3 . . ?
C9 C8 H8A 108.3 . . ?
N4 C8 H8B 108.3 . . ?
C9 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?
C8 C9 C10 115.55(17) . . ?
C8 C9 H9A 108.4 . . ?
C10 C9 H9A 108.4 . . ?
C8 C9 H9B 108.4 . . ?
C10 C9 H9B 108.4 . . ?
H9A C9 H9B 107.5 . . ?
N1 C10 C9 114.07(16) . . ?
N1 C10 H10A 108.7 . . ?
C9 C10 H10A 108.7 . . ?
N1 C10 H10B 108.7 . . ?
C9 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
N1 C11 C12 107.86(14) . . ?
N1 C11 H11A 110.1 . . ?
C12 C11 H11A 110.1 . . ?
N1 C11 H11B 110.1 . . ?
C12 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
O2 C12 N5 120.31(16) . . ?
O2 C12 C11 117.30(15) . . ?
N5 C12 C11 122.36(16) . . ?
C12 O2 Fe1 118.74(11) . . ?
C12 N5 C13 124.97(16) . . ?
C12 N5 C14 118.66(15) . . ?
C13 N5 C14 116.37(15) . . ?
N5 C13 H13A 109.5 . . ?
N5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N5 C14 H14A 109.5 . . ?
N5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 S1 O4 115.15(11) . . ?
O3 S1 O5 115.85(12) . . ?
O4 S1 O5 113.77(10) . . ?
O3 S1 C18 103.30(11) . . ?
O4 S1 C18 103.42(10) . . ?
O5 S1 C18 102.97(10) . . ?
F1 C18 F3 108.3(2) . . ?
F1 C18 F2 107.30(19) . . ?
F3 C18 F2 107.06(17) . . ?
F1 C18 S1 111.58(15) . . ?
F3 C18 S1 111.65(15) . . ?
F2 C18 S1 110.73(17) . . ?
O7 S2 O8 115.67(11) . . ?
O7 S2 O6 114.90(10) . . ?
O8 S2 O6 113.63(10) . . ?
O7 S2 C19 103.80(10) . . ?
O8 S2 C19 103.81(11) . . ?
O6 S2 C19 102.83(11) . . ?
F6 C19 F4 108.0(2) . . ?
F6 C19 F5 108.4(2) . . ?
F4 C19 F5 106.5(2) . . ?
F6 C19 S2 110.71(17) . . ?
F4 C19 S2 111.13(18) . . ?
F5 C19 S2 111.92(15) . . ?

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
O1 Fe1 N1 C10 37.66(13) . . . . ?
O2 Fe1 N1 C10 -143.54(13) . . . . ?
N4 Fe1 N1 C10 -48.90(13) . . . . ?
N3 Fe1 N1 C10 -140.5(3) . . . . ?
N2 Fe1 N1 C10 123.29(13) . . . . ?
O1 Fe1 N1 C11 161.78(12) . . . . ?
O2 Fe1 N1 C11 -19.42(11) . . . . ?
N4 Fe1 N1 C11 75.23(12) . . . . ?
N3 Fe1 N1 C11 -16.4(4) . . . . ?
N2 Fe1 N1 C11 -112.59(12) . . . . ?
O1 Fe1 N1 C1 -82.23(12) . . . . ?
O2 Fe1 N1 C1 96.57(12) . . . . ?
N4 Fe1 N1 C1 -168.78(11) . . . . ?
N3 Fe1 N1 C1 99.6(3) . . . . ?
N2 Fe1 N1 C1 3.40(12) . . . . ?
C10 N1 C1 C2 -97.19(18) . . . . ?
C11 N1 C1 C2 143.07(16) . . . . ?
Fe1 N1 C1 C2 24.39(18) . . . . ?
N1 C1 C2 N2 -52.2(2) . . . . ?
C1 C2 N2 C15 -74.46(19) . . . . ?
C1 C2 N2 C3 167.91(16) . . . . ?
C1 C2 N2 Fe1 50.63(16) . . . . ?
O1 Fe1 N2 C15 -174.01(14) . . . . ?
O2 Fe1 N2 C15 10.18(14) . . . . ?
N1 Fe1 N2 C15 89.93(14) . . . . ?
N4 Fe1 N2 C15 -173.8(4) . . . . ?
N3 Fe1 N2 C15 -78.55(14) . . . . ?
O1 Fe1 N2 C2 66.66(12) . . . . ?
O2 Fe1 N2 C2 -109.16(11) . . . . ?
N1 Fe1 N2 C2 -29.41(11) . . . . ?
N4 Fe1 N2 C2 66.9(5) . . . . ?
N3 Fe1 N2 C2 162.11(12) . . . . ?
O1 Fe1 N2 C3 -48.16(12) . . . . ?
O2 Fe1 N2 C3 136.02(12) . . . . ?
N1 Fe1 N2 C3 -144.22(12) . . . . ?
N4 Fe1 N2 C3 -47.9(5) . . . . ?
N3 Fe1 N2 C3 47.30(12) . . . . ?
C15 N2 C3 C4 72.9(2) . . . . ?
C2 N2 C3 C4 -169.06(17) . . . . ?
Fe1 N2 C3 C4 -57.81(19) . . . . ?
N2 C3 C4 C5 64.3(2) . . . . ?
C3 C4 C5 N3 -67.1(2) . . . . ?
C4 C5 N3 C16 -66.0(2) . . . . ?
C4 C5 N3 C6 179.81(17) . . . . ?
C4 C5 N3 Fe1 62.98(19) . . . . ?
O1 Fe1 N3 C16 161.18(14) . . . . ?
O2 Fe1 N3 C16 -17.67(14) . . . . ?
N1 Fe1 N3 C16 -20.7(4) . . . . ?
N4 Fe1 N3 C16 -113.07(14) . . . . ?
N2 Fe1 N3 C16 74.75(14) . . . . ?
O1 Fe1 N3 C5 36.34(13) . . . . ?
O2 Fe1 N3 C5 -142.51(13) . . . . ?
N1 Fe1 N3 C5 -145.5(3) . . . . ?
N4 Fe1 N3 C5 122.09(13) . . . . ?
N2 Fe1 N3 C5 -50.08(13) . . . . ?
O1 Fe1 N3 C6 -81.94(13) . . . . ?
O2 Fe1 N3 C6 99.21(12) . . . . ?
N1 Fe1 N3 C6 96.2(3) . . . . ?
N4 Fe1 N3 C6 3.81(12) . . . . ?
N2 Fe1 N3 C6 -168.37(12) . . . . ?
C16 N3 C6 C7 148.71(17) . . . . ?
C5 N3 C6 C7 -94.64(19) . . . . ?
Fe1 N3 C6 C7 24.59(19) . . . . ?
N3 C6 C7 N4 -53.2(2) . . . . ?
C6 C7 N4 C17 -71.9(2) . . . . ?
C6 C7 N4 C8 169.61(17) . . . . ?
C6 C7 N4 Fe1 52.30(17) . . . . ?
O1 Fe1 N4 C7 65.58(12) . . . . ?
O2 Fe1 N4 C7 -118.62(12) . . . . ?
N1 Fe1 N4 C7 161.13(12) . . . . ?
N3 Fe1 N4 C7 -30.44(12) . . . . ?
N2 Fe1 N4 C7 65.3(5) . . . . ?
O1 Fe1 N4 C17 -175.58(13) . . . . ?
O2 Fe1 N4 C17 0.23(13) . . . . ?
N1 Fe1 N4 C17 -80.02(13) . . . . ?
N3 Fe1 N4 C17 88.40(13) . . . . ?
N2 Fe1 N4 C17 -175.8(4) . . . . ?
O1 Fe1 N4 C8 -48.41(13) . . . . ?
O2 Fe1 N4 C8 127.40(12) . . . . ?
N1 Fe1 N4 C8 47.15(13) . . . . ?
N3 Fe1 N4 C8 -144.43(13) . . . . ?
N2 Fe1 N4 C8 -48.6(5) . . . . ?
C7 N4 C8 C9 -169.75(17) . . . . ?
C17 N4 C8 C9 72.1(2) . . . . ?
Fe1 N4 C8 C9 -59.0(2) . . . . ?
N4 C8 C9 C10 64.2(2) . . . . ?
C11 N1 C10 C9 -63.6(2) . . . . ?
C1 N1 C10 C9 178.88(16) . . . . ?
Fe1 N1 C10 C9 60.84(19) . . . . ?
C8 C9 C10 N1 -64.6(2) . . . . ?
C10 N1 C11 C12 149.07(15) . . . . ?
C1 N1 C11 C12 -91.75(17) . . . . ?
Fe1 N1 C11 C12 23.94(17) . . . . ?
N1 C11 C12 O2 -16.6(2) . . . . ?
N1 C11 C12 N5 165.36(16) . . . . ?
N5 C12 O2 Fe1 178.52(12) . . . . ?
C11 C12 O2 Fe1 0.4(2) . . . . ?
O1 Fe1 O2 C12 26.7(8) . . . . ?
N1 Fe1 O2 C12 11.08(12) . . . . ?
N4 Fe1 O2 C12 -82.22(13) . . . . ?
N3 Fe1 O2 C12 -168.31(13) . . . . ?
N2 Fe1 O2 C12 97.24(13) . . . . ?
O2 C12 N5 C13 -179.06(16) . . . . ?
C11 C12 N5 C13 -1.0(3) . . . . ?
O2 C12 N5 C14 1.2(3) . . . . ?
C11 C12 N5 C14 179.19(16) . . . . ?
O3 S1 C18 F1 179.85(17) . . . . ?
O4 S1 C18 F1 59.49(18) . . . . ?
O5 S1 C18 F1 -59.21(18) . . . . ?
O3 S1 C18 F3 58.48(19) . . . . ?
O4 S1 C18 F3 -61.88(18) . . . . ?
O5 S1 C18 F3 179.42(16) . . . . ?
O3 S1 C18 F2 -60.70(18) . . . . ?
O4 S1 C18 F2 178.93(15) . . . . ?
O5 S1 C18 F2 60.24(17) . . . . ?
O7 S2 C19 F6 -53.4(2) . . . . ?
O8 S2 C19 F6 -174.70(19) . . . . ?
O6 S2 C19 F6 66.7(2) . . . . ?
O7 S2 C19 F4 66.59(19) . . . . ?
O8 S2 C19 F4 -54.73(19) . . . . ?
O6 S2 C19 F4 -173.37(16) . . . . ?
O7 S2 C19 F5 -174.45(18) . . . . ?
O8 S2 C19 F5 64.2(2) . . . . ?
O6 S2 C19 F5 -54.4(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.067
_database_code_depnum_ccdc_archive 'CCDC 964342'