# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

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

data_Fe2-DBT-NN-1
_database_code_depnum_ccdc_archive 'CCDC 1032848'
_audit_update_record             
;
2014-12-15 deposited with the CCDC.
2015-01-15 downloaded from the CCDC.
;

#==============================================================================

_audit_creation_method           SHELXL-97

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         
'C23 H18 Fe2 N2 O6 S, 0.5(C4 H8 O), 0.25(C6 H14)'
_chemical_formula_sum            'C26.50 H25.50 Fe2 N2 O6.50 S'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_weight         619.75
_chemical_melting_point          ?

#==============================================================================

# CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_Hall  '-P 2yn'

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                   9.3090(18)
_cell_length_b                   13.941(3)
_cell_length_c                   20.730(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.909(2)
_cell_angle_gamma                90.00
_cell_volume                     2657.8(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    133
_cell_measurement_reflns_used    6282
_cell_measurement_theta_min      4.0063
_cell_measurement_theta_max      27.4816

_exptl_crystal_description       Platelet
_exptl_crystal_colour            Red-brown
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.03
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1274
_exptl_absorpt_coefficient_mu    1.217
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7427
_exptl_absorpt_correction_T_max  0.9644
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

_diffrn_ambient_temperature      133
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710747
_diffrn_radiation_source         'Rotating Anode'

_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_method       'ω or φ'
_diffrn_measurement_device       'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_device_details 'AFC7: Eulerian 3-circle'
_diffrn_detector_area_resol_mean 14.6306
_diffrn_source_power             7.5000
_diffrn_source_voltage           50.0000
_diffrn_source_current           150.0000

_diffrn_reflns_number            20120
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_theta_min         4.01
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_reduction_process 'Lp corrections applied'

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_measurement_details      
;
scan:
	Number of images: 600
	           Slice: -80.0000 - 100.0000
	     Image width: 0.3000
	        Exp time: 10.0000
	   Rotation axis: Phi
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 0.0000
	             XTD: 45.3493
	          2theta: 19.8203
scan:
	Number of images: 160
	           Slice: -20.0000 - 28.0000
	     Image width: 0.3000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 0.0000
	             XTD: 45.3493
	          2theta: 19.8203
scan:
	Number of images: 160
	           Slice: -20.0000 - 28.0000
	     Image width: 0.3000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 90.0000
	             XTD: 45.3493
	          2theta: 19.8203
scan:
	Number of images: 160
	           Slice: -20.0000 - 28.0000
	     Image width: 0.3000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 180.0000
	             XTD: 45.3493
	          2theta: 19.8203
scan:
	Number of images: 160
	           Slice: -20.0000 - 28.0000
	     Image width: 0.3000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 270.0000
	             XTD: 45.3493
	          2theta: 19.8203
;

#==============================================================================

# REFINEMENT DATA

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

_reflns_number_total             5982
_reflns_number_gt                4975
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0270P)²+1.9230P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5982
_refine_ls_number_parameters     451
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0812
_refine_ls_wR_factor_gt          0.0753
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

_refine_diff_density_max         0.472
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.066

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'
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'

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2345(3) -0.02801(17) 0.84684(10) 0.0270(5) Uani 1 1 d . . .
C2 C 0.1625(3) -0.0993(2) 0.87634(11) 0.0340(6) Uani 1 1 d . . .
C3 C 0.0538(3) -0.0713(2) 0.91061(11) 0.0390(7) Uani 1 1 d . . .
C4 C 0.0165(3) 0.0242(2) 0.91503(12) 0.0379(6) Uani 1 1 d . . .
C5 C 0.0882(3) 0.0948(2) 0.88614(11) 0.0323(6) Uani 1 1 d . . .
C6 C 0.1996(3) 0.06917(17) 0.85107(10) 0.0248(5) Uani 1 1 d . . .
C7 C 0.3969(2) 0.07648(16) 0.79166(9) 0.0222(5) Uani 1 1 d . . .
C8 C 0.2925(3) 0.13006(16) 0.81829(10) 0.0238(5) Uani 1 1 d . . .
C9 C 0.2924(3) 0.22982(17) 0.81222(11) 0.0294(5) Uani 1 1 d . . .
C10 C 0.3961(3) 0.27276(17) 0.78104(11) 0.0295(5) Uani 1 1 d . . .
C11 C 0.5024(3) 0.21888(17) 0.75679(10) 0.0256(5) Uani 1 1 d . . .
C12 C 0.5055(2) 0.11945(16) 0.76108(9) 0.0222(5) Uani 1 1 d . . .
C13 C 0.6167(3) 0.05504(16) 0.74120(10) 0.0231(5) Uani 1 1 d . . .
C14 C 0.8740(3) 0.04672(19) 0.73109(11) 0.0269(5) Uani 1 1 d . . .
C15 C 0.9556(3) 0.02903(19) 0.67480(11) 0.0292(5) Uani 1 1 d . . .
C16 C 1.0304(3) 0.1906(2) 0.65533(14) 0.0365(6) Uani 1 1 d . . .
C17 C 0.9746(4) 0.0818(2) 0.56541(12) 0.0407(7) Uani 1 1 d . . .
C18 C 0.6384(3) -0.12554(18) 0.67752(11) 0.0292(5) Uani 1 1 d . . .
C19 C 0.3955(3) -0.03214(16) 0.63394(11) 0.0277(5) Uani 1 1 d . . .
C20 C 0.6323(3) -0.03092(17) 0.56982(11) 0.0301(5) Uani 1 1 d . . .
C21 C 0.5072(3) 0.13847(16) 0.61829(10) 0.0236(5) Uani 1 1 d . . .
C22 C 0.7324(3) 0.27311(18) 0.64800(10) 0.0269(5) Uani 1 1 d . . .
C23 C 0.6799(3) 0.18353(18) 0.54057(11) 0.0305(5) Uani 1 1 d . . .
C24A C 0.1097(9) 0.2393(7) 0.4533(4) 0.068(2) Uani 0.25 1 d PD A 1
H24A H 0.0796 0.2059 0.4112 0.082 Uiso 0.25 1 calc PR A 1
H24B H 0.1580 0.1917 0.4849 0.082 Uiso 0.25 1 calc PR A 1
C25A C 0.2146(11) 0.3154(9) 0.4440(5) 0.075(3) Uani 0.25 1 d P A 1
H25A H 0.2406 0.3126 0.3995 0.090 Uiso 0.25 1 calc PR A 1
H25B H 0.3044 0.3092 0.4763 0.090 Uiso 0.25 1 calc PR A 1
C26A C 0.1359(7) 0.4084(5) 0.4542(3) 0.0498(16) Uani 0.25 1 d P A 1
H26A H 0.1996 0.4542 0.4817 0.060 Uiso 0.25 1 calc PR A 1
H26B H 0.0960 0.4393 0.4122 0.060 Uiso 0.25 1 calc PR A 1
C27A C 0.0210(4) 0.3712(3) 0.48784(16) 0.0672(10) Uani 0.25 1 d PD A 1
H27A H 0.0510 0.3800 0.5354 0.081 Uiso 0.25 1 calc PR A 1
H27B H -0.0678 0.4100 0.4747 0.081 Uiso 0.25 1 calc PR A 1
C24B C 0.1097(9) 0.2393(7) 0.4533(4) 0.068(2) Uani 0.25 1 d PD B 2
H24C H 0.0361 0.2304 0.4139 0.082 Uiso 0.25 1 calc PR B 2
H24D H 0.1589 0.1774 0.4653 0.082 Uiso 0.25 1 calc PR B 2
C25B C 0.2146(11) 0.3154(9) 0.4440(5) 0.075(3) Uani 0.25 1 d P B 2
H25C H 0.2406 0.3126 0.3995 0.090 Uiso 0.25 1 calc PR B 2
H25D H 0.3044 0.3092 0.4763 0.090 Uiso 0.25 1 calc PR B 2
C26B C 0.1359(7) 0.4084(5) 0.4542(3) 0.0498(16) Uani 0.25 1 d P B 2
H26C H 0.1996 0.4542 0.4817 0.060 Uiso 0.25 1 calc PR B 2
H26D H 0.0960 0.4393 0.4122 0.060 Uiso 0.25 1 calc PR B 2
C27B C 0.0210(4) 0.3712(3) 0.48784(16) 0.0672(10) Uani 0.25 1 d PD B 2
H27C H 0.0144 0.4113 0.5267 0.081 Uiso 0.25 1 calc PR B 2
H27D H -0.0733 0.3752 0.4584 0.081 Uiso 0.25 1 calc PR B 2
C27C C 0.0210(4) 0.3712(3) 0.48784(16) 0.0672(10) Uani 0.50 1 d P C 3
H27E H -0.0797 0.3577 0.4666 0.081 Uiso 0.50 1 calc PR C 3
H27F H 0.0300 0.3521 0.5343 0.081 Uiso 0.50 1 calc PR C 3
C28 C 0.0507(8) 0.4708(5) 0.4834(3) 0.060(2) Uani 0.50 1 d P . 3
H28A H 0.0407 0.4897 0.4369 0.073 Uiso 0.50 1 calc PR . 3
H28B H 0.1521 0.4837 0.5039 0.073 Uiso 0.50 1 calc PR . 3
C29 C 0.1377(11) 0.3082(8) 0.4513(5) 0.067(2) Uani 0.50 1 d P C 3
H29A H 0.1164 0.2396 0.4543 0.100 Uiso 0.50 1 calc PR C 3
H29B H 0.2371 0.3209 0.4729 0.100 Uiso 0.50 1 calc PR C 3
H29C H 0.1280 0.3269 0.4053 0.100 Uiso 0.50 1 calc PR C 3
N1 N 0.7249(2) 0.07827(13) 0.70497(8) 0.0222(4) Uani 1 1 d . . .
N2 N 0.9325(2) 0.11125(14) 0.62892(8) 0.0271(4) Uani 1 1 d . . .
O1 O 0.6558(2) -0.20420(13) 0.69156(9) 0.0430(5) Uani 1 1 d . . .
O2 O 0.2736(2) -0.04861(13) 0.62432(9) 0.0375(4) Uani 1 1 d . . .
O3 O 0.6569(2) -0.05263(14) 0.51888(8) 0.0418(5) Uani 1 1 d . . .
O4 O 0.38975(18) 0.16953(11) 0.60391(7) 0.0285(4) Uani 1 1 d . . .
O5 O 0.7456(2) 0.35293(13) 0.66191(8) 0.0374(4) Uani 1 1 d . . .
O6 O 0.6576(2) 0.20434(14) 0.48661(8) 0.0469(5) Uani 1 1 d . . .
O7A O -0.0136(11) 0.2746(7) 0.4759(7) 0.070(4) Uani 0.25 1 d PD A 1
O7B O 0.0467(14) 0.2791(8) 0.5067(5) 0.064(3) Uani 0.25 1 d PD B 2
S1 S 0.37915(7) -0.04688(4) 0.80310(3) 0.02797(14) Uani 1 1 d . . .
Fe1 Fe 0.58625(4) -0.00573(2) 0.648423(14) 0.02254(9) Uani 1 1 d . . .
Fe2 Fe 0.70576(4) 0.15194(2) 0.625024(14) 0.02212(9) Uani 1 1 d . . .
H2 H 0.184(3) -0.164(2) 0.8743(13) 0.043(8) Uiso 1 1 d . . .
H3 H 0.006(3) -0.118(2) 0.9303(13) 0.046(8) Uiso 1 1 d . . .
H4 H -0.053(3) 0.045(2) 0.9369(13) 0.043(8) Uiso 1 1 d . . .
H5 H 0.069(3) 0.157(2) 0.8900(12) 0.029(7) Uiso 1 1 d . . .
H9 H 0.218(3) 0.2656(19) 0.8299(12) 0.033(7) Uiso 1 1 d . . .
H10 H 0.393(3) 0.3404(19) 0.7754(11) 0.028(7) Uiso 1 1 d . . .
H11 H 0.576(3) 0.2505(17) 0.7405(11) 0.022(6) Uiso 1 1 d . . .
H13 H 0.653(3) 0.0078(17) 0.7748(11) 0.022(6) Uiso 1 1 d . . .
H14A H 0.919(3) 0.0945(19) 0.7589(12) 0.029(7) Uiso 1 1 d . . .
H14B H 0.869(3) -0.0125(19) 0.7579(11) 0.029(7) Uiso 1 1 d . . .
H15A H 1.062(3) 0.0187(19) 0.6915(12) 0.033(7) Uiso 1 1 d . . .
H15B H 0.918(3) -0.0276(17) 0.6534(10) 0.017(6) Uiso 1 1 d . . .
H16A H 1.133(4) 0.170(2) 0.6593(14) 0.054(9) Uiso 1 1 d . . .
H16B H 1.009(3) 0.2095(19) 0.6988(13) 0.035(7) Uiso 1 1 d . . .
H16C H 1.018(3) 0.243(2) 0.6263(14) 0.054(9) Uiso 1 1 d . . .
H17A H 1.078(3) 0.0656(19) 0.5713(12) 0.035(7) Uiso 1 1 d . . .
H17B H 0.954(3) 0.1359(19) 0.5344(12) 0.032(7) Uiso 1 1 d . . .
H17C H 0.915(3) 0.029(2) 0.5451(12) 0.032(7) Uiso 1 1 d . . .


#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.392(3) . ?
C1 C6 1.399(3) . ?
C1 S1 1.755(2) . ?
C2 C3 1.379(4) . ?
C2 H2 0.92(3) . ?
C3 C4 1.383(4) . ?
C3 H3 0.92(3) . ?
C4 C5 1.377(4) . ?
C4 H4 0.89(3) . ?
C5 C6 1.402(3) . ?
C5 H5 0.89(3) . ?
C6 C8 1.454(3) . ?
C7 C8 1.405(3) . ?
C7 C12 1.407(3) . ?
C7 S1 1.747(2) . ?
C8 C9 1.396(3) . ?
C9 C10 1.378(3) . ?
C9 H9 0.97(3) . ?
C10 C11 1.397(3) . ?
C10 H10 0.95(3) . ?
C11 C12 1.389(3) . ?
C11 H11 0.92(2) . ?
C12 C13 1.477(3) . ?
C13 N1 1.385(3) . ?
C13 Fe1 2.080(2) . ?
C13 H13 0.98(2) . ?
C14 N1 1.477(3) . ?
C14 C15 1.508(3) . ?
C14 H14A 0.93(3) . ?
C14 H14B 1.00(3) . ?
C15 N2 1.484(3) . ?
C15 H15A 1.01(3) . ?
C15 H15B 0.95(2) . ?
C16 N2 1.482(3) . ?
C16 H16A 0.99(3) . ?
C16 H16B 0.99(3) . ?
C16 H16C 0.94(3) . ?
C17 N2 1.488(3) . ?
C17 H17A 0.97(3) . ?
C17 H17B 0.99(3) . ?
C17 H17C 0.98(3) . ?
C18 O1 1.140(3) . ?
C18 Fe1 1.816(2) . ?
C19 O2 1.144(3) . ?
C19 Fe1 1.793(3) . ?
C20 O3 1.155(3) . ?
C20 Fe1 1.783(2) . ?
C21 O4 1.171(3) . ?
C21 Fe2 1.841(2) . ?
C21 Fe1 2.198(2) . ?
C22 O5 1.151(3) . ?
C22 Fe2 1.762(2) . ?
C23 O6 1.143(3) . ?
C23 Fe2 1.785(2) . ?
C24A O7A 1.395(11) . ?
C24A C25A 1.475(12) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A C26A 1.520(14) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A C27A 1.459(7) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A O7A 1.398(11) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C28 C28 1.492(15) 3_566 ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
N1 Fe2 1.9343(17) . ?
N1 Fe1 1.9859(18) . ?
N2 Fe2 2.175(2) . ?
Fe1 Fe2 2.5439(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 122.1(2) . . ?
C2 C1 S1 125.5(2) . . ?
C6 C1 S1 112.44(17) . . ?
C3 C2 C1 117.8(3) . . ?
C3 C2 H2 118.7(18) . . ?
C1 C2 H2 123.5(18) . . ?
C2 C3 C4 121.2(3) . . ?
C2 C3 H3 118.2(19) . . ?
C4 C3 H3 120.7(18) . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 H4 115.6(19) . . ?
C3 C4 H4 123.3(19) . . ?
C4 C5 C6 119.4(3) . . ?
C4 C5 H5 122.8(17) . . ?
C6 C5 H5 117.8(17) . . ?
C1 C6 C5 118.5(2) . . ?
C1 C6 C8 112.0(2) . . ?
C5 C6 C8 129.4(2) . . ?
C8 C7 C12 122.6(2) . . ?
C8 C7 S1 112.59(17) . . ?
C12 C7 S1 124.74(17) . . ?
C9 C8 C7 119.0(2) . . ?
C9 C8 C6 129.2(2) . . ?
C7 C8 C6 111.8(2) . . ?
C10 C9 C8 119.0(2) . . ?
C10 C9 H9 123.0(16) . . ?
C8 C9 H9 118.0(16) . . ?
C9 C10 C11 121.4(2) . . ?
C9 C10 H10 118.5(15) . . ?
C11 C10 H10 120.0(15) . . ?
C12 C11 C10 121.5(2) . . ?
C12 C11 H11 119.6(15) . . ?
C10 C11 H11 118.8(15) . . ?
C11 C12 C7 116.4(2) . . ?
C11 C12 C13 126.7(2) . . ?
C7 C12 C13 116.8(2) . . ?
N1 C13 C12 127.6(2) . . ?
N1 C13 Fe1 66.45(11) . . ?
C12 C13 Fe1 120.30(15) . . ?
N1 C13 H13 110.0(14) . . ?
C12 C13 H13 112.9(13) . . ?
Fe1 C13 H13 111.5(13) . . ?
N1 C14 C15 108.82(18) . . ?
N1 C14 H14A 108.5(16) . . ?
C15 C14 H14A 111.3(15) . . ?
N1 C14 H14B 109.2(15) . . ?
C15 C14 H14B 111.5(14) . . ?
H14A C14 H14B 107(2) . . ?
N2 C15 C14 109.2(2) . . ?
N2 C15 H15A 111.5(15) . . ?
C14 C15 H15A 110.1(14) . . ?
N2 C15 H15B 109.8(13) . . ?
C14 C15 H15B 107.9(14) . . ?
H15A C15 H15B 108(2) . . ?
N2 C16 H16A 110.4(18) . . ?
N2 C16 H16B 109.7(16) . . ?
H16A C16 H16B 109(2) . . ?
N2 C16 H16C 109.6(19) . . ?
H16A C16 H16C 107(3) . . ?
H16B C16 H16C 111(2) . . ?
N2 C17 H17A 110.0(15) . . ?
N2 C17 H17B 108.3(15) . . ?
H17A C17 H17B 110(2) . . ?
N2 C17 H17C 112.1(15) . . ?
H17A C17 H17C 111(2) . . ?
H17B C17 H17C 105(2) . . ?
O1 C18 Fe1 171.8(2) . . ?
O2 C19 Fe1 179.5(2) . . ?
O3 C20 Fe1 175.6(2) . . ?
O4 C21 Fe2 150.3(2) . . ?
O4 C21 Fe1 131.98(18) . . ?
Fe2 C21 Fe1 77.51(9) . . ?
O5 C22 Fe2 177.9(2) . . ?
O6 C23 Fe2 177.2(2) . . ?
O7A C24A C25A 112.7(8) . . ?
O7A C24A H24A 109.1 . . ?
C25A C24A H24A 109.1 . . ?
O7A C24A H24B 109.1 . . ?
C25A C24A H24B 109.1 . . ?
H24A C24A H24B 107.8 . . ?
C24A C25A C26A 104.6(7) . . ?
C24A C25A H25A 110.8 . . ?
C26A C25A H25A 110.8 . . ?
C24A C25A H25B 110.8 . . ?
C26A C25A H25B 110.8 . . ?
H25A C25A H25B 108.9 . . ?
C27A C26A C25A 99.7(6) . . ?
C27A C26A H26A 111.8 . . ?
C25A C26A H26A 111.8 . . ?
C27A C26A H26B 111.8 . . ?
C25A C26A H26B 111.8 . . ?
H26A C26A H26B 109.6 . . ?
O7A C27A C26A 115.1(6) . . ?
O7A C27A H27A 108.5 . . ?
C26A C27A H27A 108.5 . . ?
O7A C27A H27B 108.5 . . ?
C26A C27A H27B 108.5 . . ?
H27A C27A H27B 107.5 . . ?
C28 C28 H28A 109.4 3_566 . ?
C28 C28 H28B 109.4 3_566 . ?
H28A C28 H28B 108.0 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C13 N1 C14 116.93(17) . . ?
C13 N1 Fe2 127.62(15) . . ?
C14 N1 Fe2 115.41(14) . . ?
C13 N1 Fe1 73.81(12) . . ?
C14 N1 Fe1 121.94(15) . . ?
Fe2 N1 Fe1 80.91(6) . . ?
C16 N2 C15 108.7(2) . . ?
C16 N2 C17 107.6(2) . . ?
C15 N2 C17 108.8(2) . . ?
C16 N2 Fe2 110.88(16) . . ?
C15 N2 Fe2 105.59(14) . . ?
C17 N2 Fe2 115.21(16) . . ?
C24A O7A C27A 102.8(8) . . ?
C7 S1 C1 91.09(11) . . ?
C20 Fe1 C19 100.29(11) . . ?
C20 Fe1 C18 91.87(11) . . ?
C19 Fe1 C18 94.22(11) . . ?
C20 Fe1 N1 115.42(10) . . ?
C19 Fe1 N1 139.16(9) . . ?
C18 Fe1 N1 103.32(9) . . ?
C20 Fe1 C13 155.15(11) . . ?
C19 Fe1 C13 103.19(10) . . ?
C18 Fe1 C13 94.38(9) . . ?
N1 Fe1 C13 39.74(8) . . ?
C20 Fe1 C21 92.16(10) . . ?
C19 Fe1 C21 82.01(10) . . ?
C18 Fe1 C21 174.91(10) . . ?
N1 Fe1 C21 77.69(8) . . ?
C13 Fe1 C21 83.22(8) . . ?
C20 Fe1 Fe2 79.73(8) . . ?
C19 Fe1 Fe2 126.63(7) . . ?
C18 Fe1 Fe2 139.09(8) . . ?
N1 Fe1 Fe2 48.66(5) . . ?
C13 Fe1 Fe2 79.82(6) . . ?
C21 Fe1 Fe2 44.97(7) . . ?
C22 Fe2 C23 91.17(11) . . ?
C22 Fe2 C21 102.45(10) . . ?
C23 Fe2 C21 88.26(11) . . ?
C22 Fe2 N1 106.68(9) . . ?
C23 Fe2 N1 162.15(10) . . ?
C21 Fe2 N1 88.24(9) . . ?
C22 Fe2 N2 98.34(10) . . ?
C23 Fe2 N2 94.78(9) . . ?
C21 Fe2 N2 158.93(9) . . ?
N1 Fe2 N2 82.50(7) . . ?
C22 Fe2 Fe1 145.50(8) . . ?
C23 Fe2 Fe1 113.81(8) . . ?
C21 Fe2 Fe1 57.52(7) . . ?
N1 Fe2 Fe1 50.43(6) . . ?
N2 Fe2 Fe1 102.60(6) . . ?

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
C6 C1 C2 C3 -0.1(4) . . . . ?
S1 C1 C2 C3 178.02(19) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C2 C1 C6 C5 -0.1(3) . . . . ?
S1 C1 C6 C5 -178.45(17) . . . . ?
C2 C1 C6 C8 178.1(2) . . . . ?
S1 C1 C6 C8 -0.2(2) . . . . ?
C4 C5 C6 C1 -0.2(3) . . . . ?
C4 C5 C6 C8 -178.1(2) . . . . ?
C12 C7 C8 C9 2.4(3) . . . . ?
S1 C7 C8 C9 -179.32(17) . . . . ?
C12 C7 C8 C6 -175.89(19) . . . . ?
S1 C7 C8 C6 2.4(2) . . . . ?
C1 C6 C8 C9 -179.5(2) . . . . ?
C5 C6 C8 C9 -1.5(4) . . . . ?
C1 C6 C8 C7 -1.4(3) . . . . ?
C5 C6 C8 C7 176.6(2) . . . . ?
C7 C8 C9 C10 -0.8(3) . . . . ?
C6 C8 C9 C10 177.1(2) . . . . ?
C8 C9 C10 C11 -1.4(4) . . . . ?
C9 C10 C11 C12 2.2(4) . . . . ?
C10 C11 C12 C7 -0.7(3) . . . . ?
C10 C11 C12 C13 -175.9(2) . . . . ?
C8 C7 C12 C11 -1.6(3) . . . . ?
S1 C7 C12 C11 -179.69(16) . . . . ?
C8 C7 C12 C13 174.08(19) . . . . ?
S1 C7 C12 C13 -4.0(3) . . . . ?
C11 C12 C13 N1 -11.7(4) . . . . ?
C7 C12 C13 N1 173.1(2) . . . . ?
C11 C12 C13 Fe1 -93.9(2) . . . . ?
C7 C12 C13 Fe1 90.8(2) . . . . ?
N1 C14 C15 N2 47.3(3) . . . . ?
O7A C24A C25A C26A -7.8(12) . . . . ?
C24A C25A C26A C27A 17.5(8) . . . . ?
C25A C26A C27A O7A -24.2(8) . . . . ?
C12 C13 N1 C14 130.9(2) . . . . ?
Fe1 C13 N1 C14 -118.06(18) . . . . ?
C12 C13 N1 Fe2 -46.6(3) . . . . ?
Fe1 C13 N1 Fe2 64.44(14) . . . . ?
C12 C13 N1 Fe1 -111.0(2) . . . . ?
C15 C14 N1 C13 150.0(2) . . . . ?
C15 C14 N1 Fe2 -32.2(2) . . . . ?
C15 C14 N1 Fe1 63.0(2) . . . . ?
C14 C15 N2 C16 79.8(3) . . . . ?
C14 C15 N2 C17 -163.4(2) . . . . ?
C14 C15 N2 Fe2 -39.2(2) . . . . ?
C25A C24A O7A C27A -6.4(13) . . . . ?
C26A C27A O7A C24A 20.0(11) . . . . ?
C8 C7 S1 C1 -2.12(17) . . . . ?
C12 C7 S1 C1 176.10(19) . . . . ?
C2 C1 S1 C7 -177.0(2) . . . . ?
C6 C1 S1 C7 1.32(17) . . . . ?
O3 C20 Fe1 C19 -45(3) . . . . ?
O3 C20 Fe1 C18 49(3) . . . . ?
O3 C20 Fe1 N1 155(3) . . . . ?
O3 C20 Fe1 C13 154(3) . . . . ?
O3 C20 Fe1 C21 -128(3) . . . . ?
O3 C20 Fe1 Fe2 -171(3) . . . . ?
O2 C19 Fe1 C20 -50(40) . . . . ?
O2 C19 Fe1 C18 -143(100) . . . . ?
O2 C19 Fe1 N1 101(40) . . . . ?
O2 C19 Fe1 C13 122(40) . . . . ?
O2 C19 Fe1 C21 41(40) . . . . ?
O2 C19 Fe1 Fe2 35(40) . . . . ?
O1 C18 Fe1 C20 -76.5(15) . . . . ?
O1 C18 Fe1 C19 24.0(15) . . . . ?
O1 C18 Fe1 N1 166.8(15) . . . . ?
O1 C18 Fe1 C13 127.6(15) . . . . ?
O1 C18 Fe1 C21 66(2) . . . . ?
O1 C18 Fe1 Fe2 -152.9(15) . . . . ?
C13 N1 Fe1 C20 -179.28(14) . . . . ?
C14 N1 Fe1 C20 -67.27(18) . . . . ?
Fe2 N1 Fe1 C20 47.08(11) . . . . ?
C13 N1 Fe1 C19 32.26(19) . . . . ?
C14 N1 Fe1 C19 144.27(17) . . . . ?
Fe2 N1 Fe1 C19 -101.38(13) . . . . ?
C13 N1 Fe1 C18 -80.67(14) . . . . ?
C14 N1 Fe1 C18 31.34(18) . . . . ?
Fe2 N1 Fe1 C18 145.69(9) . . . . ?
C14 N1 Fe1 C13 112.0(2) . . . . ?
Fe2 N1 Fe1 C13 -133.64(14) . . . . ?
C13 N1 Fe1 C21 94.22(13) . . . . ?
C14 N1 Fe1 C21 -153.77(17) . . . . ?
Fe2 N1 Fe1 C21 -39.42(7) . . . . ?
C13 N1 Fe1 Fe2 133.64(14) . . . . ?
C14 N1 Fe1 Fe2 -114.35(17) . . . . ?
N1 C13 Fe1 C20 1.5(3) . . . . ?
C12 C13 Fe1 C20 122.6(3) . . . . ?
N1 C13 Fe1 C19 -158.99(13) . . . . ?
C12 C13 Fe1 C19 -38.0(2) . . . . ?
N1 C13 Fe1 C18 105.63(14) . . . . ?
C12 C13 Fe1 C18 -133.34(19) . . . . ?
C12 C13 Fe1 N1 121.0(2) . . . . ?
N1 C13 Fe1 C21 -78.88(13) . . . . ?
C12 C13 Fe1 C21 42.15(18) . . . . ?
N1 C13 Fe1 Fe2 -33.51(11) . . . . ?
C12 C13 Fe1 Fe2 87.52(17) . . . . ?
O4 C21 Fe1 C20 102.6(2) . . . . ?
Fe2 C21 Fe1 C20 -73.13(10) . . . . ?
O4 C21 Fe1 C19 2.5(2) . . . . ?
Fe2 C21 Fe1 C19 -173.23(9) . . . . ?
O4 C21 Fe1 C18 -39.8(11) . . . . ?
Fe2 C21 Fe1 C18 144.5(10) . . . . ?
O4 C21 Fe1 N1 -141.8(2) . . . . ?
Fe2 C21 Fe1 N1 42.43(7) . . . . ?
O4 C21 Fe1 C13 -101.9(2) . . . . ?
Fe2 C21 Fe1 C13 82.37(8) . . . . ?
O4 C21 Fe1 Fe2 175.8(2) . . . . ?
O5 C22 Fe2 C23 57(6) . . . . ?
O5 C22 Fe2 C21 -32(6) . . . . ?
O5 C22 Fe2 N1 -124(6) . . . . ?
O5 C22 Fe2 N2 152(6) . . . . ?
O5 C22 Fe2 Fe1 -81(6) . . . . ?
O6 C23 Fe2 C22 -87(5) . . . . ?
O6 C23 Fe2 C21 16(5) . . . . ?
O6 C23 Fe2 N1 94(5) . . . . ?
O6 C23 Fe2 N2 175(100) . . . . ?
O6 C23 Fe2 Fe1 69(5) . . . . ?
O4 C21 Fe2 C22 37.1(4) . . . . ?
Fe1 C21 Fe2 C22 -149.30(8) . . . . ?
O4 C21 Fe2 C23 -53.7(3) . . . . ?
Fe1 C21 Fe2 C23 119.88(9) . . . . ?
O4 C21 Fe2 N1 143.8(3) . . . . ?
Fe1 C21 Fe2 N1 -42.61(7) . . . . ?
O4 C21 Fe2 N2 -152.5(3) . . . . ?
Fe1 C21 Fe2 N2 21.1(2) . . . . ?
O4 C21 Fe2 Fe1 -173.6(4) . . . . ?
C13 N1 Fe2 C22 88.9(2) . . . . ?
C14 N1 Fe2 C22 -88.58(17) . . . . ?
Fe1 N1 Fe2 C22 150.28(9) . . . . ?
C13 N1 Fe2 C23 -92.3(4) . . . . ?
C14 N1 Fe2 C23 90.2(4) . . . . ?
Fe1 N1 Fe2 C23 -31.0(4) . . . . ?
C13 N1 Fe2 C21 -13.52(19) . . . . ?
C14 N1 Fe2 C21 168.95(17) . . . . ?
Fe1 N1 Fe2 C21 47.81(8) . . . . ?
C13 N1 Fe2 N2 -174.55(19) . . . . ?
C14 N1 Fe2 N2 7.92(16) . . . . ?
Fe1 N1 Fe2 N2 -113.22(7) . . . . ?
C13 N1 Fe2 Fe1 -61.33(17) . . . . ?
C14 N1 Fe2 Fe1 121.14(17) . . . . ?
C16 N2 Fe2 C22 6.15(17) . . . . ?
C15 N2 Fe2 C22 123.65(15) . . . . ?
C17 N2 Fe2 C22 -116.3(2) . . . . ?
C16 N2 Fe2 C23 98.04(17) . . . . ?
C15 N2 Fe2 C23 -144.46(16) . . . . ?
C17 N2 Fe2 C23 -24.4(2) . . . . ?
C16 N2 Fe2 C21 -164.4(2) . . . . ?
C15 N2 Fe2 C21 -46.9(3) . . . . ?
C17 N2 Fe2 C21 73.2(3) . . . . ?
C16 N2 Fe2 N1 -99.71(16) . . . . ?
C15 N2 Fe2 N1 17.80(15) . . . . ?
C17 N2 Fe2 N1 137.8(2) . . . . ?
C16 N2 Fe2 Fe1 -146.25(15) . . . . ?
C15 N2 Fe2 Fe1 -28.75(15) . . . . ?
C17 N2 Fe2 Fe1 91.30(19) . . . . ?
C20 Fe1 Fe2 C22 165.27(16) . . . . ?
C19 Fe1 Fe2 C22 70.01(16) . . . . ?
C18 Fe1 Fe2 C22 -113.85(17) . . . . ?
N1 Fe1 Fe2 C22 -56.97(15) . . . . ?
C13 Fe1 Fe2 C22 -28.93(15) . . . . ?
C21 Fe1 Fe2 C22 61.64(15) . . . . ?
C20 Fe1 Fe2 C23 32.31(12) . . . . ?
C19 Fe1 Fe2 C23 -62.94(13) . . . . ?
C18 Fe1 Fe2 C23 113.20(14) . . . . ?
N1 Fe1 Fe2 C23 170.08(11) . . . . ?
C13 Fe1 Fe2 C23 -161.89(11) . . . . ?
C21 Fe1 Fe2 C23 -71.31(11) . . . . ?
C20 Fe1 Fe2 C21 103.63(11) . . . . ?
C19 Fe1 Fe2 C21 8.37(11) . . . . ?
C18 Fe1 Fe2 C21 -175.48(13) . . . . ?
N1 Fe1 Fe2 C21 -118.61(10) . . . . ?
C13 Fe1 Fe2 C21 -90.57(10) . . . . ?
C20 Fe1 Fe2 N1 -137.76(11) . . . . ?
C19 Fe1 Fe2 N1 126.98(11) . . . . ?
C18 Fe1 Fe2 N1 -56.88(13) . . . . ?
C13 Fe1 Fe2 N1 28.04(10) . . . . ?
C21 Fe1 Fe2 N1 118.61(10) . . . . ?
C20 Fe1 Fe2 N2 -68.76(9) . . . . ?
C19 Fe1 Fe2 N2 -164.01(10) . . . . ?
C18 Fe1 Fe2 N2 12.13(12) . . . . ?
N1 Fe1 Fe2 N2 69.01(9) . . . . ?
C13 Fe1 Fe2 N2 97.04(8) . . . . ?
C21 Fe1 Fe2 N2 -172.38(9) . . . . ?

#==============================================================================

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

data_Fe2-BPT-NN-2
_database_code_depnum_ccdc_archive 'CCDC 1032849'
_audit_update_record             
;
2014-12-15 deposited with the CCDC.
2015-01-15 downloaded from the CCDC.
;

#==============================================================================

_audit_creation_method           SHELXL-97

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C22 H18 Fe2 N2 O5 S'
_chemical_formula_sum            'C22 H18 Fe2 N2 O5 S'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_weight         534.14
_chemical_melting_point          ?

#==============================================================================

# CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9068(6)
_cell_length_b                   10.9384(7)
_cell_length_c                   11.7013(8)
_cell_angle_alpha                79.877(6)
_cell_angle_beta                 78.416(6)
_cell_angle_gamma                75.903(6)
_cell_volume                     1073.46(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    153
_cell_measurement_reflns_used    3904
_cell_measurement_theta_min      4.0481
_cell_measurement_theta_max      27.4778

_exptl_crystal_description       Prism
_exptl_crystal_colour            Purple
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             544
_exptl_absorpt_coefficient_mu    1.486
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6810
_exptl_absorpt_correction_T_max  0.9031
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

_diffrn_ambient_temperature      153
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710747
_diffrn_radiation_source         'Rotating Anode'

_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_method       'ω or φ'
_diffrn_measurement_device       'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_device_details 'AFC7: Eulerian 3-circle'
_diffrn_detector_area_resol_mean 14.6306
_diffrn_source_power             5.2800
_diffrn_source_voltage           44.0000
_diffrn_source_current           120.0000

_diffrn_reflns_number            10497
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_theta_min         4.05
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measured_fraction_theta_full 0.948
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_reduction_process 'Lp corrections applied'

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -80.0000 - 100.0000
	     Image width: 0.5000
	        Exp time: 20.0000
	   Rotation axis: Phi
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 0.0000
	             XTD: 35.2311
	          2theta: 9.8737
scan:
	Number of images: 100
	           Slice: -30.0000 - 20.0000
	     Image width: 0.5000
	        Exp time: 20.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 0.0000
	             XTD: 35.2311
	          2theta: 9.8737
scan:
	Number of images: 100
	           Slice: -30.0000 - 20.0000
	     Image width: 0.5000
	        Exp time: 20.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 90.0000
	             XTD: 35.2311
	          2theta: 9.8737
scan:
	Number of images: 100
	           Slice: -30.0000 - 20.0000
	     Image width: 0.5000
	        Exp time: 20.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 180.0000
	             XTD: 35.2311
	          2theta: 9.8737
;

#==============================================================================

# REFINEMENT DATA

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

_reflns_number_total             4593
_reflns_number_gt                3531
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0341P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4593
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.0794
_refine_ls_wR_factor_gt          0.0725
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

_refine_diff_density_max         0.386
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.080

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'
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'

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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 0.29533(4) 0.77049(3) 0.13550(3) 0.01750(11) Uani 1 1 d . . .
Fe2 Fe 0.31172(4) 0.54964(3) 0.25154(3) 0.01832(11) Uani 1 1 d . . .
S1 S 0.37533(8) 0.71443(6) 0.31021(6) 0.02006(16) Uani 1 1 d . . .
O3 O 0.6023(2) 0.52169(17) 0.08164(18) 0.0286(5) Uani 1 1 d . . .
O1 O 0.5980(2) 0.83695(19) 0.02253(19) 0.0323(5) Uani 1 1 d . . .
N2 N 0.3653(3) 0.9633(2) -0.2846(2) 0.0257(5) Uani 1 1 d . . .
O2 O 0.1212(2) 1.02948(18) 0.15802(19) 0.0355(5) Uani 1 1 d . . .
O4 O 0.2113(2) 0.35822(18) 0.15508(19) 0.0327(5) Uani 1 1 d . . .
C6 C 0.0749(3) 0.7181(2) 0.4241(2) 0.0192(6) Uani 1 1 d . . .
C9 C -0.0647(3) 0.5823(2) 0.3503(3) 0.0209(6) Uani 1 1 d . . .
N1 N 0.2304(3) 0.75305(18) -0.01232(19) 0.0181(5) Uani 1 1 d . . .
C15 C 0.2922(4) 0.9304(3) -0.1641(3) 0.0245(6) Uani 1 1 d . . .
C2 C 0.2278(4) 0.8251(3) 0.5066(3) 0.0245(6) Uani 1 1 d . . .
O5 O 0.4222(3) 0.3736(2) 0.4508(2) 0.0444(6) Uani 1 1 d . . .
C11 C -0.0875(3) 0.6092(3) 0.1456(3) 0.0235(6) Uani 1 1 d . . .
C13 C 0.1063(3) 0.7080(2) -0.0001(3) 0.0207(6) Uani 1 1 d . . .
C19 C 0.1916(3) 0.9279(3) 0.1480(2) 0.0226(6) Uani 1 1 d . . .
C8 C 0.0547(3) 0.6545(2) 0.3268(2) 0.0196(6) Uani 1 1 d . . .
C4 C -0.0336(4) 0.8163(3) 0.6014(3) 0.0257(7) Uani 1 1 d . . .
C21 C 0.2496(3) 0.4336(2) 0.1921(2) 0.0224(6) Uani 1 1 d . . .
C22 C 0.3741(3) 0.4421(3) 0.3756(3) 0.0252(6) Uani 1 1 d . . .
C3 C 0.1035(4) 0.8549(3) 0.5964(3) 0.0262(7) Uani 1 1 d . . .
C18 C 0.4815(3) 0.8093(2) 0.0659(2) 0.0215(6) Uani 1 1 d . . .
C1 C 0.2132(3) 0.7568(2) 0.4225(2) 0.0190(6) Uani 1 1 d . . .
C12 C 0.0353(3) 0.6711(2) 0.1179(2) 0.0205(6) Uani 1 1 d . . .
C14 C 0.3113(4) 0.7871(3) -0.1325(2) 0.0226(6) Uani 1 1 d . . .
C10 C -0.1341(4) 0.5608(3) 0.2632(3) 0.0255(7) Uani 1 1 d . . .
C5 C -0.0489(3) 0.7488(2) 0.5161(2) 0.0218(6) Uani 1 1 d . . .
C20 C 0.4828(3) 0.5439(2) 0.1429(2) 0.0211(6) Uani 1 1 d . . .
C17 C 0.5352(4) 0.9307(3) -0.2991(4) 0.0375(8) Uani 1 1 d . . .
C7 C 0.1137(3) 0.6938(2) 0.2058(2) 0.0178(6) Uani 1 1 d . . .
C16 C 0.3125(5) 1.0991(3) -0.3217(4) 0.0372(8) Uani 1 1 d . . .
H10 H -0.208(3) 0.517(2) 0.281(2) 0.015(7) Uiso 1 1 d . . .
H9 H -0.103(3) 0.552(2) 0.432(3) 0.021(7) Uiso 1 1 d . . .
H3 H -0.112(3) 0.837(2) 0.662(2) 0.013(7) Uiso 1 1 d . . .
H13 H 0.069(3) 0.701(2) -0.067(2) 0.011(6) Uiso 1 1 d . . .
H1 H 0.321(4) 0.844(2) 0.505(3) 0.024(8) Uiso 1 1 d . . .
H11 H -0.138(4) 0.598(3) 0.087(3) 0.028(8) Uiso 1 1 d . . .
H15A H 0.176(3) 0.971(2) -0.154(2) 0.014(6) Uiso 1 1 d . . .
H15B H 0.335(3) 0.958(2) -0.109(3) 0.025(8) Uiso 1 1 d . . .
H16A H 0.357(4) 1.117(3) -0.400(3) 0.040(9) Uiso 1 1 d . . .
H2 H 0.113(4) 0.905(3) 0.648(3) 0.037(9) Uiso 1 1 d . . .
H14B H 0.419(4) 0.747(3) -0.135(3) 0.027(8) Uiso 1 1 d . . .
H14A H 0.262(3) 0.759(2) -0.186(3) 0.024(8) Uiso 1 1 d . . .
H4 H -0.138(3) 0.724(2) 0.519(2) 0.022(8) Uiso 1 1 d . . .
H16C H 0.196(5) 1.120(3) -0.314(3) 0.050(10) Uiso 1 1 d . . .
H17C H 0.571(4) 0.972(3) -0.247(3) 0.051(11) Uiso 1 1 d . . .
H17B H 0.575(4) 0.836(3) -0.279(3) 0.044(9) Uiso 1 1 d . . .
H16B H 0.332(4) 1.151(3) -0.273(3) 0.047(10) Uiso 1 1 d . . .
H17A H 0.577(4) 0.958(3) -0.379(3) 0.049(10) Uiso 1 1 d . . .


#==============================================================================

# MOLECULAR GEOMETRY

_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 C19 1.761(3) . ?
Fe1 C18 1.809(3) . ?
Fe1 C7 1.970(3) . ?
Fe1 N1 1.984(2) . ?
Fe1 S1 2.2348(8) . ?
Fe1 Fe2 2.5408(6) . ?
Fe1 C20 2.627(3) . ?
Fe2 C20 1.774(3) . ?
Fe2 C22 1.790(3) . ?
Fe2 C21 1.791(3) . ?
Fe2 C7 2.147(3) . ?
Fe2 S1 2.2650(7) . ?
Fe2 C8 2.366(3) . ?
S1 C1 1.776(3) . ?
O3 C20 1.155(3) . ?
O1 C18 1.146(3) . ?
N2 C17 1.450(4) . ?
N2 C15 1.452(4) . ?
N2 C16 1.460(4) . ?
O2 C19 1.148(3) . ?
O4 C21 1.143(3) . ?
C6 C1 1.393(4) . ?
C6 C5 1.399(4) . ?
C6 C8 1.495(3) . ?
C9 C10 1.372(4) . ?
C9 C8 1.431(4) . ?
C9 H9 0.98(3) . ?
N1 C13 1.289(3) . ?
N1 C14 1.475(3) . ?
C15 C14 1.521(4) . ?
C15 H15A 1.01(3) . ?
C15 H15B 0.94(3) . ?
C2 C1 1.378(4) . ?
C2 C3 1.383(4) . ?
C2 H1 0.90(3) . ?
O5 C22 1.133(4) . ?
C11 C12 1.379(4) . ?
C11 C10 1.403(4) . ?
C11 H11 0.92(3) . ?
C13 C12 1.431(4) . ?
C13 H13 0.93(3) . ?
C8 C7 1.435(4) . ?
C4 C3 1.374(4) . ?
C4 C5 1.386(4) . ?
C4 H3 0.90(3) . ?
C3 H2 0.91(3) . ?
C12 C7 1.440(4) . ?
C14 H14B 0.95(3) . ?
C14 H14A 0.96(3) . ?
C10 H10 0.88(3) . ?
C5 H4 0.89(3) . ?
C17 H17C 0.96(4) . ?
C17 H17B 1.01(3) . ?
C17 H17A 0.96(4) . ?
C16 H16A 0.93(4) . ?
C16 H16C 0.99(4) . ?
C16 H16B 0.94(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
C19 Fe1 C18 96.41(12) . . ?
C19 Fe1 C7 94.83(11) . . ?
C18 Fe1 C7 168.71(10) . . ?
C19 Fe1 N1 97.76(11) . . ?
C18 Fe1 N1 95.62(11) . . ?
C7 Fe1 N1 81.78(10) . . ?
C19 Fe1 S1 100.75(9) . . ?
C18 Fe1 S1 91.61(9) . . ?
C7 Fe1 S1 87.34(8) . . ?
N1 Fe1 S1 159.24(6) . . ?
C19 Fe1 Fe2 139.28(9) . . ?
C18 Fe1 Fe2 115.44(9) . . ?
C7 Fe1 Fe2 55.11(8) . . ?
N1 Fe1 Fe2 103.28(6) . . ?
S1 Fe1 Fe2 56.19(2) . . ?
C19 Fe1 C20 169.21(11) . . ?
C18 Fe1 C20 78.66(10) . . ?
C7 Fe1 C20 90.44(9) . . ?
N1 Fe1 C20 92.30(8) . . ?
S1 Fe1 C20 70.05(6) . . ?
Fe2 Fe1 C20 40.10(6) . . ?
C20 Fe2 C22 104.99(13) . . ?
C20 Fe2 C21 92.20(12) . . ?
C22 Fe2 C21 94.56(13) . . ?
C20 Fe2 C7 114.07(12) . . ?
C22 Fe2 C7 140.21(11) . . ?
C21 Fe2 C7 91.35(11) . . ?
C20 Fe2 S1 87.25(8) . . ?
C22 Fe2 S1 92.38(9) . . ?
C21 Fe2 S1 172.94(10) . . ?
C7 Fe2 S1 82.48(7) . . ?
C20 Fe2 C8 149.90(11) . . ?
C22 Fe2 C8 103.54(11) . . ?
C21 Fe2 C8 94.93(11) . . ?
C7 Fe2 C8 36.69(10) . . ?
S1 Fe2 C8 82.17(6) . . ?
C20 Fe2 Fe1 72.58(8) . . ?
C22 Fe2 Fe1 147.18(9) . . ?
C21 Fe2 Fe1 118.10(9) . . ?
C7 Fe2 Fe1 48.81(7) . . ?
S1 Fe2 Fe1 55.06(2) . . ?
C8 Fe2 Fe1 78.28(7) . . ?
C1 S1 Fe1 108.97(10) . . ?
C1 S1 Fe2 101.07(9) . . ?
Fe1 S1 Fe2 68.75(2) . . ?
C17 N2 C15 112.3(3) . . ?
C17 N2 C16 109.6(3) . . ?
C15 N2 C16 109.7(2) . . ?
C1 C6 C5 117.5(2) . . ?
C1 C6 C8 121.5(2) . . ?
C5 C6 C8 120.9(2) . . ?
C10 C9 C8 122.5(3) . . ?
C10 C9 H9 119.0(16) . . ?
C8 C9 H9 118.4(16) . . ?
C13 N1 C14 118.4(2) . . ?
C13 N1 Fe1 115.98(19) . . ?
C14 N1 Fe1 125.66(18) . . ?
N2 C15 C14 111.1(2) . . ?
N2 C15 H15A 110.0(15) . . ?
C14 C15 H15A 108.4(14) . . ?
N2 C15 H15B 112.6(18) . . ?
C14 C15 H15B 107.0(17) . . ?
H15A C15 H15B 108(2) . . ?
C1 C2 C3 119.7(3) . . ?
C1 C2 H1 119.0(17) . . ?
C3 C2 H1 121.1(17) . . ?
C12 C11 C10 119.2(3) . . ?
C12 C11 H11 120.5(19) . . ?
C10 C11 H11 120.3(19) . . ?
N1 C13 C12 116.6(3) . . ?
N1 C13 H13 119.2(16) . . ?
C12 C13 H13 124.2(16) . . ?
O2 C19 Fe1 178.4(3) . . ?
C9 C8 C7 117.6(2) . . ?
C9 C8 C6 117.9(2) . . ?
C7 C8 C6 121.7(2) . . ?
C9 C8 Fe2 116.94(16) . . ?
C7 C8 Fe2 63.35(14) . . ?
C6 C8 Fe2 104.69(17) . . ?
C3 C4 C5 120.4(3) . . ?
C3 C4 H3 117.5(17) . . ?
C5 C4 H3 122.1(17) . . ?
O4 C21 Fe2 179.1(3) . . ?
O5 C22 Fe2 176.1(3) . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H2 121(2) . . ?
C2 C3 H2 119(2) . . ?
O1 C18 Fe1 178.3(2) . . ?
C2 C1 C6 121.8(2) . . ?
C2 C1 S1 119.5(2) . . ?
C6 C1 S1 118.75(18) . . ?
C11 C12 C13 123.7(3) . . ?
C11 C12 C7 122.6(3) . . ?
C13 C12 C7 113.5(2) . . ?
N1 C14 C15 111.6(2) . . ?
N1 C14 H14B 107.4(18) . . ?
C15 C14 H14B 110.2(17) . . ?
N1 C14 H14A 107.2(17) . . ?
C15 C14 H14A 107.4(17) . . ?
H14B C14 H14A 113(2) . . ?
C9 C10 C11 120.1(3) . . ?
C9 C10 H10 120.1(18) . . ?
C11 C10 H10 119.7(18) . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 H4 120.2(17) . . ?
C6 C5 H4 119.0(17) . . ?
O3 C20 Fe2 169.2(2) . . ?
O3 C20 Fe1 123.2(2) . . ?
Fe2 C20 Fe1 67.33(8) . . ?
N2 C17 H17C 110(2) . . ?
N2 C17 H17B 111.0(19) . . ?
H17C C17 H17B 108(3) . . ?
N2 C17 H17A 109(2) . . ?
H17C C17 H17A 109(3) . . ?
H17B C17 H17A 110(3) . . ?
C8 C7 C12 117.4(2) . . ?
C8 C7 Fe1 130.4(2) . . ?
C12 C7 Fe1 112.08(19) . . ?
C8 C7 Fe2 79.96(16) . . ?
C12 C7 Fe2 117.06(16) . . ?
Fe1 C7 Fe2 76.07(9) . . ?
N2 C16 H16A 108.0(19) . . ?
N2 C16 H16C 109(2) . . ?
H16A C16 H16C 110(3) . . ?
N2 C16 H16B 114(2) . . ?
H16A C16 H16B 113(3) . . ?
H16C C16 H16B 104(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
C19 Fe1 Fe2 C20 -163.35(17) . . . . ?
C18 Fe1 Fe2 C20 -25.42(13) . . . . ?
C7 Fe1 Fe2 C20 147.40(13) . . . . ?
N1 Fe1 Fe2 C20 77.51(11) . . . . ?
S1 Fe1 Fe2 C20 -99.08(9) . . . . ?
C19 Fe1 Fe2 C22 -72.6(2) . . . . ?
C18 Fe1 Fe2 C22 65.36(19) . . . . ?
C7 Fe1 Fe2 C22 -121.81(19) . . . . ?
N1 Fe1 Fe2 C22 168.30(17) . . . . ?
S1 Fe1 Fe2 C22 -8.30(16) . . . . ?
C20 Fe1 Fe2 C22 90.78(19) . . . . ?
C19 Fe1 Fe2 C21 113.66(17) . . . . ?
C18 Fe1 Fe2 C21 -108.41(13) . . . . ?
C7 Fe1 Fe2 C21 64.41(13) . . . . ?
N1 Fe1 Fe2 C21 -5.48(12) . . . . ?
S1 Fe1 Fe2 C21 177.93(10) . . . . ?
C20 Fe1 Fe2 C21 -82.99(13) . . . . ?
C19 Fe1 Fe2 C7 49.24(17) . . . . ?
C18 Fe1 Fe2 C7 -172.82(13) . . . . ?
N1 Fe1 Fe2 C7 -69.89(11) . . . . ?
S1 Fe1 Fe2 C7 113.52(9) . . . . ?
C20 Fe1 Fe2 C7 -147.40(13) . . . . ?
C19 Fe1 Fe2 S1 -64.27(14) . . . . ?
C18 Fe1 Fe2 S1 73.66(9) . . . . ?
C7 Fe1 Fe2 S1 -113.52(9) . . . . ?
N1 Fe1 Fe2 S1 176.59(7) . . . . ?
C20 Fe1 Fe2 S1 99.08(9) . . . . ?
C19 Fe1 Fe2 C8 24.30(16) . . . . ?
C18 Fe1 Fe2 C8 162.23(11) . . . . ?
C7 Fe1 Fe2 C8 -24.94(11) . . . . ?
N1 Fe1 Fe2 C8 -94.84(9) . . . . ?
S1 Fe1 Fe2 C8 88.57(7) . . . . ?
C20 Fe1 Fe2 C8 -172.35(11) . . . . ?
C19 Fe1 S1 C1 48.43(13) . . . . ?
C18 Fe1 S1 C1 145.27(12) . . . . ?
C7 Fe1 S1 C1 -45.98(11) . . . . ?
N1 Fe1 S1 C1 -104.2(2) . . . . ?
Fe2 Fe1 S1 C1 -94.83(9) . . . . ?
C20 Fe1 S1 C1 -137.41(11) . . . . ?
C19 Fe1 S1 Fe2 143.26(9) . . . . ?
C18 Fe1 S1 Fe2 -119.90(8) . . . . ?
C7 Fe1 S1 Fe2 48.85(7) . . . . ?
N1 Fe1 S1 Fe2 -9.39(19) . . . . ?
C20 Fe1 S1 Fe2 -42.58(6) . . . . ?
C20 Fe2 S1 C1 176.82(13) . . . . ?
C22 Fe2 S1 C1 -78.27(13) . . . . ?
C21 Fe2 S1 C1 91.2(7) . . . . ?
C7 Fe2 S1 C1 62.10(12) . . . . ?
C8 Fe2 S1 C1 25.07(11) . . . . ?
Fe1 Fe2 S1 C1 106.22(10) . . . . ?
C20 Fe2 S1 Fe1 70.61(9) . . . . ?
C22 Fe2 S1 Fe1 175.51(9) . . . . ?
C21 Fe2 S1 Fe1 -15.0(7) . . . . ?
C7 Fe2 S1 Fe1 -44.11(7) . . . . ?
C8 Fe2 S1 Fe1 -81.14(7) . . . . ?
C19 Fe1 N1 C13 -91.5(2) . . . . ?
C18 Fe1 N1 C13 171.22(19) . . . . ?
C7 Fe1 N1 C13 2.29(19) . . . . ?
S1 Fe1 N1 C13 61.4(3) . . . . ?
Fe2 Fe1 N1 C13 53.39(19) . . . . ?
C20 Fe1 N1 C13 92.40(19) . . . . ?
C19 Fe1 N1 C14 88.4(2) . . . . ?
C18 Fe1 N1 C14 -8.9(2) . . . . ?
C7 Fe1 N1 C14 -177.8(2) . . . . ?
S1 Fe1 N1 C14 -118.7(2) . . . . ?
Fe2 Fe1 N1 C14 -126.73(19) . . . . ?
C20 Fe1 N1 C14 -87.7(2) . . . . ?
C17 N2 C15 C14 -71.9(3) . . . . ?
C16 N2 C15 C14 165.9(3) . . . . ?
C14 N1 C13 C12 177.4(2) . . . . ?
Fe1 N1 C13 C12 -2.7(3) . . . . ?
C18 Fe1 C19 O2 -165(10) . . . . ?
C7 Fe1 C19 O2 16(10) . . . . ?
N1 Fe1 C19 O2 99(10) . . . . ?
S1 Fe1 C19 O2 -72(10) . . . . ?
Fe2 Fe1 C19 O2 -22(10) . . . . ?
C20 Fe1 C19 O2 -103(10) . . . . ?
C10 C9 C8 C7 -6.5(4) . . . . ?
C10 C9 C8 C6 154.9(3) . . . . ?
C10 C9 C8 Fe2 -78.9(3) . . . . ?
C1 C6 C8 C9 160.4(3) . . . . ?
C5 C6 C8 C9 -24.0(4) . . . . ?
C1 C6 C8 C7 -39.0(4) . . . . ?
C5 C6 C8 C7 136.5(3) . . . . ?
C1 C6 C8 Fe2 28.5(3) . . . . ?
C5 C6 C8 Fe2 -156.0(2) . . . . ?
C20 Fe2 C8 C9 126.5(3) . . . . ?
C22 Fe2 C8 C9 -72.5(2) . . . . ?
C21 Fe2 C8 C9 23.4(2) . . . . ?
C7 Fe2 C8 C9 109.1(3) . . . . ?
S1 Fe2 C8 C9 -163.0(2) . . . . ?
Fe1 Fe2 C8 C9 141.2(2) . . . . ?
C20 Fe2 C8 C7 17.4(3) . . . . ?
C22 Fe2 C8 C7 178.48(16) . . . . ?
C21 Fe2 C8 C7 -85.62(17) . . . . ?
S1 Fe2 C8 C7 87.91(14) . . . . ?
Fe1 Fe2 C8 C7 32.09(13) . . . . ?
C20 Fe2 C8 C6 -101.0(2) . . . . ?
C22 Fe2 C8 C6 60.03(19) . . . . ?
C21 Fe2 C8 C6 155.94(18) . . . . ?
C7 Fe2 C8 C6 -118.4(2) . . . . ?
S1 Fe2 C8 C6 -30.54(16) . . . . ?
Fe1 Fe2 C8 C6 -86.36(16) . . . . ?
C20 Fe2 C21 O4 86(17) . . . . ?
C22 Fe2 C21 O4 -20(17) . . . . ?
C7 Fe2 C21 O4 -160(17) . . . . ?
S1 Fe2 C21 O4 171(16) . . . . ?
C8 Fe2 C21 O4 -124(17) . . . . ?
Fe1 Fe2 C21 O4 157(17) . . . . ?
C20 Fe2 C22 O5 9(4) . . . . ?
C21 Fe2 C22 O5 103(4) . . . . ?
C7 Fe2 C22 O5 -160(4) . . . . ?
S1 Fe2 C22 O5 -79(4) . . . . ?
C8 Fe2 C22 O5 -161(4) . . . . ?
Fe1 Fe2 C22 O5 -72(4) . . . . ?
C5 C4 C3 C2 -0.7(4) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
C19 Fe1 C18 O1 13(9) . . . . ?
C7 Fe1 C18 O1 -173(9) . . . . ?
N1 Fe1 C18 O1 111(9) . . . . ?
S1 Fe1 C18 O1 -88(9) . . . . ?
Fe2 Fe1 C18 O1 -141(9) . . . . ?
C20 Fe1 C18 O1 -157(9) . . . . ?
C3 C2 C1 C6 1.0(4) . . . . ?
C3 C2 C1 S1 -178.0(2) . . . . ?
C5 C6 C1 C2 -1.4(4) . . . . ?
C8 C6 C1 C2 174.3(3) . . . . ?
C5 C6 C1 S1 177.7(2) . . . . ?
C8 C6 C1 S1 -6.6(3) . . . . ?
Fe1 S1 C1 C2 -129.7(2) . . . . ?
Fe2 S1 C1 C2 159.2(2) . . . . ?
Fe1 S1 C1 C6 51.3(2) . . . . ?
Fe2 S1 C1 C6 -19.9(2) . . . . ?
C10 C11 C12 C13 170.9(3) . . . . ?
C10 C11 C12 C7 -3.1(4) . . . . ?
N1 C13 C12 C11 -172.9(2) . . . . ?
N1 C13 C12 C7 1.5(3) . . . . ?
C13 N1 C14 C15 109.9(3) . . . . ?
Fe1 N1 C14 C15 -70.0(3) . . . . ?
N2 C15 C14 N1 -177.1(2) . . . . ?
C8 C9 C10 C11 0.6(4) . . . . ?
C12 C11 C10 C9 4.2(4) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C1 C6 C5 C4 0.6(4) . . . . ?
C8 C6 C5 C4 -175.1(3) . . . . ?
C22 Fe2 C20 O3 23.5(13) . . . . ?
C21 Fe2 C20 O3 -71.8(13) . . . . ?
C7 Fe2 C20 O3 -164.2(12) . . . . ?
S1 Fe2 C20 O3 115.3(13) . . . . ?
C8 Fe2 C20 O3 -175.5(12) . . . . ?
Fe1 Fe2 C20 O3 169.4(13) . . . . ?
C22 Fe2 C20 Fe1 -145.87(9) . . . . ?
C21 Fe2 C20 Fe1 118.82(10) . . . . ?
C7 Fe2 C20 Fe1 26.36(9) . . . . ?
S1 Fe2 C20 Fe1 -54.14(3) . . . . ?
C8 Fe2 C20 Fe1 15.1(2) . . . . ?
C19 Fe1 C20 O3 -84.6(6) . . . . ?
C18 Fe1 C20 O3 -20.9(2) . . . . ?
C7 Fe1 C20 O3 156.1(2) . . . . ?
N1 Fe1 C20 O3 74.3(2) . . . . ?
S1 Fe1 C20 O3 -116.9(2) . . . . ?
Fe2 Fe1 C20 O3 -177.6(3) . . . . ?
C19 Fe1 C20 Fe2 93.1(6) . . . . ?
C18 Fe1 C20 Fe2 156.71(12) . . . . ?
C7 Fe1 C20 Fe2 -26.23(11) . . . . ?
N1 Fe1 C20 Fe2 -108.01(10) . . . . ?
S1 Fe1 C20 Fe2 60.79(7) . . . . ?
C9 C8 C7 C12 7.4(3) . . . . ?
C6 C8 C7 C12 -153.3(2) . . . . ?
Fe2 C8 C7 C12 115.4(2) . . . . ?
C9 C8 C7 Fe1 -169.85(18) . . . . ?
C6 C8 C7 Fe1 29.5(4) . . . . ?
Fe2 C8 C7 Fe1 -61.82(19) . . . . ?
C9 C8 C7 Fe2 -108.0(2) . . . . ?
C6 C8 C7 Fe2 91.3(2) . . . . ?
C11 C12 C7 C8 -2.8(4) . . . . ?
C13 C12 C7 C8 -177.3(2) . . . . ?
C11 C12 C7 Fe1 174.9(2) . . . . ?
C13 C12 C7 Fe1 0.4(3) . . . . ?
C11 C12 C7 Fe2 89.7(3) . . . . ?
C13 C12 C7 Fe2 -84.8(3) . . . . ?
C19 Fe1 C7 C8 -86.9(2) . . . . ?
C18 Fe1 C7 C8 98.6(6) . . . . ?
N1 Fe1 C7 C8 176.0(2) . . . . ?
S1 Fe1 C7 C8 13.7(2) . . . . ?
Fe2 Fe1 C7 C8 63.4(2) . . . . ?
C20 Fe1 C7 C8 83.7(2) . . . . ?
C19 Fe1 C7 C12 95.82(19) . . . . ?
C18 Fe1 C7 C12 -78.7(7) . . . . ?
N1 Fe1 C7 C12 -1.34(17) . . . . ?
S1 Fe1 C7 C12 -163.61(17) . . . . ?
Fe2 Fe1 C7 C12 -113.91(19) . . . . ?
C20 Fe1 C7 C12 -93.61(18) . . . . ?
C19 Fe1 C7 Fe2 -150.27(10) . . . . ?
C18 Fe1 C7 Fe2 35.2(6) . . . . ?
N1 Fe1 C7 Fe2 112.57(8) . . . . ?
S1 Fe1 C7 Fe2 -49.70(5) . . . . ?
C20 Fe1 C7 Fe2 20.30(8) . . . . ?
C20 Fe2 C7 C8 -170.54(15) . . . . ?
C22 Fe2 C7 C8 -2.3(2) . . . . ?
C21 Fe2 C7 C8 96.45(16) . . . . ?
S1 Fe2 C7 C8 -86.97(14) . . . . ?
Fe1 Fe2 C7 C8 -136.28(17) . . . . ?
C20 Fe2 C7 C12 73.7(2) . . . . ?
C22 Fe2 C7 C12 -118.1(2) . . . . ?
C21 Fe2 C7 C12 -19.3(2) . . . . ?
S1 Fe2 C7 C12 157.3(2) . . . . ?
C8 Fe2 C7 C12 -115.8(3) . . . . ?
Fe1 Fe2 C7 C12 108.0(2) . . . . ?
C20 Fe2 C7 Fe1 -34.26(12) . . . . ?
C22 Fe2 C7 Fe1 133.96(16) . . . . ?
C21 Fe2 C7 Fe1 -127.27(10) . . . . ?
S1 Fe2 C7 Fe1 49.31(6) . . . . ?
C8 Fe2 C7 Fe1 136.28(17) . . . . ?

#==============================================================================

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

data_Fe2-BPT-NP-3
_database_code_depnum_ccdc_archive 'CCDC 1032850'
_audit_update_record             
;
2014-12-15 deposited with the CCDC.
2015-01-15 downloaded from the CCDC.
;

#==============================================================================

_audit_creation_method           SHELXL-97

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C31 H22 Fe2 N O4 P S'
_chemical_formula_sum            'C31 H22 Fe2 N O4 P S'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_weight         647.23
_chemical_melting_point          ?

#==============================================================================

# CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.492(2)
_cell_length_b                   10.9986(19)
_cell_length_c                   12.772(2)
_cell_angle_alpha                99.418(5)
_cell_angle_beta                 108.249(5)
_cell_angle_gamma                91.169(3)
_cell_volume                     1376.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    153
_cell_measurement_reflns_used    5850
_cell_measurement_theta_min      4.0789
_cell_measurement_theta_max      27.4778

_exptl_crystal_description       Platelet
_exptl_crystal_colour            Purple
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.11
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             660
_exptl_absorpt_coefficient_mu    1.226
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7252
_exptl_absorpt_correction_T_max  0.8769
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

_diffrn_ambient_temperature      153
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710747
_diffrn_radiation_source         'Rotating Anode'

_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_method       'ω or φ'
_diffrn_measurement_device       'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_device_details 'AFC7: Eulerian 3-circle'
_diffrn_detector_area_resol_mean 14.6306
_diffrn_source_power             4.0000
_diffrn_source_voltage           40.0000
_diffrn_source_current           100.0000

_diffrn_reflns_number            13036
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_theta_min         4.08
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measured_fraction_theta_full 0.945
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_reduction_process 'Lp corrections applied'

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -80.0000 - 100.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Phi
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 0.0000
	             XTD: 35.3333
	          2theta: 9.8091
scan:
	Number of images: 100
	           Slice: -30.0000 - 20.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 0.0000
	             XTD: 35.3333
	          2theta: 9.8091
scan:
	Number of images: 100
	           Slice: -30.0000 - 20.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 90.0000
	             XTD: 35.3333
	          2theta: 9.8091
scan:
	Number of images: 100
	           Slice: -30.0000 - 20.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 180.0000
	             XTD: 35.3333
	          2theta: 9.8091
;

#==============================================================================

# REFINEMENT DATA

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

_reflns_number_total             5857
_reflns_number_gt                5126
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0365P)²+0.5713P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5857
_refine_ls_number_parameters     449
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0730
_refine_ls_wR_factor_gt          0.0695
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_refine_diff_density_max         0.400
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.063

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'
P P 0.1023 0.0942 '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'

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.26718(19) 0.36171(18) 0.72487(15) 0.0202(4) Uani 1 1 d . . .
C2 C 0.2828(2) 0.3805(2) 0.62421(17) 0.0272(5) Uani 1 1 d . . .
C3 C 0.3265(2) 0.4964(2) 0.61386(18) 0.0337(5) Uani 1 1 d . . .
C4 C 0.3542(2) 0.5934(2) 0.70347(19) 0.0330(5) Uani 1 1 d . . .
C5 C 0.3386(2) 0.5740(2) 0.80368(18) 0.0269(4) Uani 1 1 d . . .
C6 C 0.29589(19) 0.45840(18) 0.81724(15) 0.0203(4) Uani 1 1 d . . .
C7 C 0.16215(18) 0.36772(17) 0.92524(14) 0.0178(4) Uani 1 1 d . . .
C8 C 0.27347(19) 0.44175(17) 0.92401(15) 0.0196(4) Uani 1 1 d . . .
C9 C 0.3502(2) 0.52145(19) 1.02486(16) 0.0243(4) Uani 1 1 d . . .
C10 C 0.3166(2) 0.53222(19) 1.12185(16) 0.0250(4) Uani 1 1 d . . .
C11 C 0.1990(2) 0.47058(19) 1.12101(16) 0.0238(4) Uani 1 1 d . . .
C12 C 0.12364(19) 0.39109(18) 1.02514(15) 0.0199(4) Uani 1 1 d . . .
C13 C 0.0014(2) 0.32071(18) 1.01488(15) 0.0215(4) Uani 1 1 d . . .
C14 C -0.1819(2) 0.17656(18) 0.89900(15) 0.0195(4) Uani 1 1 d . . .
C15 C -0.1842(2) 0.05181(19) 0.82721(16) 0.0197(4) Uani 1 1 d . . .
C16 C -0.24980(18) 0.09676(18) 0.59971(14) 0.0182(4) Uani 1 1 d . . .
C17 C -0.3207(2) 0.2010(2) 0.61035(17) 0.0235(4) Uani 1 1 d . . .
C18 C -0.4298(2) 0.2219(2) 0.52145(18) 0.0305(5) Uani 1 1 d . . .
C19 C -0.4673(2) 0.1402(2) 0.42095(18) 0.0323(5) Uani 1 1 d . . .
C20 C -0.3977(2) 0.0370(2) 0.40896(17) 0.0305(5) Uani 1 1 d . . .
C21 C -0.2896(2) 0.0142(2) 0.49786(15) 0.0229(4) Uani 1 1 d . . .
C22 C -0.06172(18) -0.08174(17) 0.67376(14) 0.0169(4) Uani 1 1 d . . .
C23 C -0.1218(2) -0.18776(19) 0.69143(16) 0.0228(4) Uani 1 1 d . . .
C24 C -0.0826(2) -0.30324(19) 0.65914(17) 0.0270(4) Uani 1 1 d . . .
C25 C 0.0163(2) -0.3152(2) 0.60888(17) 0.0285(5) Uani 1 1 d . . .
C26 C 0.0754(2) -0.2119(2) 0.58912(18) 0.0288(5) Uani 1 1 d . . .
C27 C 0.0372(2) -0.09519(19) 0.62241(16) 0.0238(4) Uani 1 1 d . . .
C28 C -0.03162(19) 0.33557(17) 0.72351(15) 0.0190(4) Uani 1 1 d . . .
C29 C 0.16199(19) 0.08681(18) 0.89889(14) 0.0205(4) Uani 1 1 d . . .
C30 C 0.33719(19) 0.21759(18) 1.06738(16) 0.0220(4) Uani 1 1 d . . .
C31 C 0.4365(2) 0.1475(2) 0.91404(17) 0.0289(5) Uani 1 1 d . . .
N1 N -0.05240(15) 0.24663(14) 0.92096(12) 0.0179(3) Uani 1 1 d . . .
O1 O -0.07216(15) 0.40321(13) 0.66296(11) 0.0292(3) Uani 1 1 d . . .
O2 O 0.12751(14) -0.00815(13) 0.91368(11) 0.0267(3) Uani 1 1 d . . .
O3 O 0.37023(15) 0.21545(15) 1.16135(11) 0.0333(4) Uani 1 1 d . . .
O4 O 0.52956(17) 0.0980(2) 0.90692(15) 0.0521(5) Uani 1 1 d . . .
P1 P -0.10674(5) 0.07229(4) 0.71923(4) 0.01537(11) Uani 1 1 d . . .
S1 S 0.21186(5) 0.21150(4) 0.73389(4) 0.01870(11) Uani 1 1 d . . .
Fe1 Fe 0.04562(3) 0.23305(2) 0.811459(19) 0.01511(8) Uani 1 1 d . . .
Fe2 Fe 0.28639(3) 0.21281(2) 0.92060(2) 0.01780(8) Uani 1 1 d . . .
H2 H 0.262(2) 0.312(2) 0.5615(19) 0.030(6) Uiso 1 1 d . . .
H3 H 0.336(2) 0.511(2) 0.546(2) 0.039(7) Uiso 1 1 d . . .
H4 H 0.386(2) 0.675(2) 0.7006(18) 0.034(6) Uiso 1 1 d . . .
H5 H 0.352(2) 0.642(2) 0.8635(18) 0.028(6) Uiso 1 1 d . . .
H9 H 0.426(3) 0.567(2) 1.0271(19) 0.036(7) Uiso 1 1 d . . .
H10 H 0.372(2) 0.586(2) 1.1869(18) 0.025(6) Uiso 1 1 d . . .
H11 H 0.171(2) 0.481(2) 1.1871(19) 0.032(6) Uiso 1 1 d . . .
H13 H -0.039(2) 0.3300(19) 1.0737(17) 0.021(5) Uiso 1 1 d . . .
H14A H -0.252(2) 0.2256(19) 0.8626(16) 0.016(5) Uiso 1 1 d . . .
H14B H -0.197(2) 0.1706(18) 0.9688(16) 0.015(5) Uiso 1 1 d . . .
H15A H -0.272(2) 0.015(2) 0.7953(18) 0.027(6) Uiso 1 1 d . . .
H15B H -0.130(2) -0.001(2) 0.8687(18) 0.026(6) Uiso 1 1 d . . .
H17 H -0.291(2) 0.259(2) 0.680(2) 0.038(7) Uiso 1 1 d . . .
H18 H -0.478(2) 0.294(2) 0.5322(18) 0.029(6) Uiso 1 1 d . . .
H19 H -0.543(3) 0.154(3) 0.361(2) 0.049(8) Uiso 1 1 d . . .
H20 H -0.419(2) -0.022(2) 0.339(2) 0.036(6) Uiso 1 1 d . . .
H21 H -0.240(2) -0.057(2) 0.4912(16) 0.019(5) Uiso 1 1 d . . .
H23 H -0.188(2) -0.181(2) 0.7228(17) 0.024(6) Uiso 1 1 d . . .
H24 H -0.125(2) -0.376(2) 0.6730(19) 0.037(6) Uiso 1 1 d . . .
H25 H 0.040(2) -0.391(2) 0.5888(19) 0.035(7) Uiso 1 1 d . . .
H26 H 0.145(2) -0.220(2) 0.5535(18) 0.031(6) Uiso 1 1 d . . .
H27 H 0.079(2) -0.022(2) 0.6122(17) 0.025(6) Uiso 1 1 d . . .


#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.393(3) . ?
C1 C6 1.403(3) . ?
C1 S1 1.773(2) . ?
C2 C3 1.386(3) . ?
C2 H2 0.97(2) . ?
C3 C4 1.383(3) . ?
C3 H3 0.94(2) . ?
C4 C5 1.389(3) . ?
C4 H4 0.96(3) . ?
C5 C6 1.394(3) . ?
C5 H5 0.95(2) . ?
C6 C8 1.493(3) . ?
C7 C8 1.416(3) . ?
C7 C12 1.441(2) . ?
C7 Fe1 1.9772(18) . ?
C7 Fe2 2.1706(19) . ?
C8 C9 1.424(3) . ?
C8 Fe2 2.519(2) . ?
C9 C10 1.379(3) . ?
C9 H9 0.92(3) . ?
C10 C11 1.392(3) . ?
C10 H10 0.95(2) . ?
C11 C12 1.380(3) . ?
C11 H11 0.97(2) . ?
C12 C13 1.443(3) . ?
C13 N1 1.288(2) . ?
C13 H13 0.96(2) . ?
C14 N1 1.472(2) . ?
C14 C15 1.516(3) . ?
C14 H14A 0.96(2) . ?
C14 H14B 0.965(19) . ?
C15 P1 1.8468(19) . ?
C15 H15A 0.94(2) . ?
C15 H15B 0.93(2) . ?
C16 C17 1.390(3) . ?
C16 C21 1.396(3) . ?
C16 P1 1.8361(18) . ?
C17 C18 1.391(3) . ?
C17 H17 0.96(2) . ?
C18 C19 1.379(3) . ?
C18 H18 0.96(2) . ?
C19 C20 1.375(3) . ?
C19 H19 0.95(3) . ?
C20 C21 1.391(3) . ?
C20 H20 0.98(2) . ?
C21 H21 0.95(2) . ?
C22 C27 1.389(3) . ?
C22 C23 1.398(3) . ?
C22 P1 1.8201(19) . ?
C23 C24 1.382(3) . ?
C23 H23 0.90(2) . ?
C24 C25 1.379(3) . ?
C24 H24 0.98(3) . ?
C25 C26 1.379(3) . ?
C25 H25 0.90(3) . ?
C26 C27 1.392(3) . ?
C26 H26 0.97(2) . ?
C27 H27 0.96(2) . ?
C28 O1 1.152(2) . ?
C28 Fe1 1.7526(19) . ?
C29 O2 1.162(2) . ?
C29 Fe2 1.810(2) . ?
C29 Fe1 2.2669(19) . ?
C30 O3 1.145(2) . ?
C30 Fe2 1.773(2) . ?
C31 O4 1.149(3) . ?
C31 Fe2 1.764(2) . ?
N1 Fe1 1.9684(15) . ?
P1 Fe1 2.2567(6) . ?
S1 Fe1 2.2588(6) . ?
S1 Fe2 2.2625(6) . ?
Fe1 Fe2 2.5086(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 121.05(18) . . ?
C2 C1 S1 118.22(15) . . ?
C6 C1 S1 120.72(14) . . ?
C3 C2 C1 120.0(2) . . ?
C3 C2 H2 120.7(14) . . ?
C1 C2 H2 119.3(14) . . ?
C4 C3 C2 119.9(2) . . ?
C4 C3 H3 118.9(15) . . ?
C2 C3 H3 121.2(15) . . ?
C3 C4 C5 119.8(2) . . ?
C3 C4 H4 122.9(13) . . ?
C5 C4 H4 117.4(14) . . ?
C4 C5 C6 121.8(2) . . ?
C4 C5 H5 119.4(14) . . ?
C6 C5 H5 118.7(14) . . ?
C5 C6 C1 117.42(17) . . ?
C5 C6 C8 120.58(17) . . ?
C1 C6 C8 121.87(17) . . ?
C8 C7 C12 116.80(16) . . ?
C8 C7 Fe1 131.10(13) . . ?
C12 C7 Fe1 112.09(14) . . ?
C8 C7 Fe2 86.52(12) . . ?
C12 C7 Fe2 113.18(12) . . ?
Fe1 C7 Fe2 74.26(6) . . ?
C7 C8 C9 118.53(17) . . ?
C7 C8 C6 121.97(16) . . ?
C9 C8 C6 118.30(17) . . ?
C7 C8 Fe2 59.35(10) . . ?
C9 C8 Fe2 116.89(13) . . ?
C6 C8 Fe2 103.18(12) . . ?
C10 C9 C8 122.2(2) . . ?
C10 C9 H9 117.8(15) . . ?
C8 C9 H9 119.9(14) . . ?
C9 C10 C11 119.84(18) . . ?
C9 C10 H10 118.7(13) . . ?
C11 C10 H10 121.4(13) . . ?
C12 C11 C10 119.13(18) . . ?
C12 C11 H11 120.0(14) . . ?
C10 C11 H11 120.9(14) . . ?
C11 C12 C7 122.76(18) . . ?
C11 C12 C13 124.14(17) . . ?
C7 C12 C13 113.08(16) . . ?
N1 C13 C12 115.77(16) . . ?
N1 C13 H13 121.9(13) . . ?
C12 C13 H13 122.3(13) . . ?
N1 C14 C15 109.32(15) . . ?
N1 C14 H14A 107.0(12) . . ?
C15 C14 H14A 112.3(12) . . ?
N1 C14 H14B 110.0(12) . . ?
C15 C14 H14B 113.2(12) . . ?
H14A C14 H14B 104.7(16) . . ?
C14 C15 P1 108.88(13) . . ?
C14 C15 H15A 110.9(14) . . ?
P1 C15 H15A 111.7(13) . . ?
C14 C15 H15B 111.2(14) . . ?
P1 C15 H15B 104.7(14) . . ?
H15A C15 H15B 109(2) . . ?
C17 C16 C21 118.69(17) . . ?
C17 C16 P1 119.20(14) . . ?
C21 C16 P1 122.10(15) . . ?
C16 C17 C18 120.6(2) . . ?
C16 C17 H17 118.3(15) . . ?
C18 C17 H17 121.0(15) . . ?
C19 C18 C17 120.1(2) . . ?
C19 C18 H18 121.5(13) . . ?
C17 C18 H18 118.4(13) . . ?
C20 C19 C18 120.00(19) . . ?
C20 C19 H19 120.6(17) . . ?
C18 C19 H19 119.4(17) . . ?
C19 C20 C21 120.4(2) . . ?
C19 C20 H20 122.7(15) . . ?
C21 C20 H20 116.9(15) . . ?
C20 C21 C16 120.2(2) . . ?
C20 C21 H21 121.6(12) . . ?
C16 C21 H21 118.2(12) . . ?
C27 C22 C23 118.61(18) . . ?
C27 C22 P1 119.59(15) . . ?
C23 C22 P1 121.78(15) . . ?
C24 C23 C22 120.48(19) . . ?
C24 C23 H23 119.7(14) . . ?
C22 C23 H23 119.8(14) . . ?
C25 C24 C23 120.3(2) . . ?
C25 C24 H24 120.2(15) . . ?
C23 C24 H24 119.5(15) . . ?
C26 C25 C24 120.1(2) . . ?
C26 C25 H25 121.6(16) . . ?
C24 C25 H25 118.3(16) . . ?
C25 C26 C27 119.8(2) . . ?
C25 C26 H26 120.2(14) . . ?
C27 C26 H26 120.0(14) . . ?
C22 C27 C26 120.63(19) . . ?
C22 C27 H27 118.0(14) . . ?
C26 C27 H27 121.4(14) . . ?
O1 C28 Fe1 173.89(17) . . ?
O2 C29 Fe2 152.84(16) . . ?
O2 C29 Fe1 131.89(15) . . ?
Fe2 C29 Fe1 75.02(7) . . ?
O3 C30 Fe2 177.15(18) . . ?
O4 C31 Fe2 175.7(2) . . ?
C13 N1 C14 120.13(16) . . ?
C13 N1 Fe1 117.15(13) . . ?
C14 N1 Fe1 122.72(12) . . ?
C22 P1 C16 103.46(8) . . ?
C22 P1 C15 104.12(9) . . ?
C16 P1 C15 103.74(9) . . ?
C22 P1 Fe1 123.64(6) . . ?
C16 P1 Fe1 118.37(6) . . ?
C15 P1 Fe1 100.83(7) . . ?
C1 S1 Fe1 107.21(7) . . ?
C1 S1 Fe2 102.57(6) . . ?
Fe1 S1 Fe2 67.401(18) . . ?
C28 Fe1 N1 103.08(7) . . ?
C28 Fe1 C7 92.55(8) . . ?
N1 Fe1 C7 81.41(7) . . ?
C28 Fe1 P1 94.88(6) . . ?
N1 Fe1 P1 84.13(5) . . ?
C7 Fe1 P1 164.92(6) . . ?
C28 Fe1 S1 91.60(6) . . ?
N1 Fe1 S1 162.04(5) . . ?
C7 Fe1 S1 87.73(6) . . ?
P1 Fe1 S1 105.14(2) . . ?
C28 Fe1 C29 169.07(8) . . ?
N1 Fe1 C29 87.51(6) . . ?
C7 Fe1 C29 91.72(7) . . ?
P1 Fe1 C29 83.37(5) . . ?
S1 Fe1 C29 78.52(5) . . ?
C28 Fe1 Fe2 132.70(6) . . ?
N1 Fe1 Fe2 105.68(5) . . ?
C7 Fe1 Fe2 56.39(5) . . ?
P1 Fe1 Fe2 124.573(19) . . ?
S1 Fe1 Fe2 56.369(18) . . ?
C29 Fe1 Fe2 44.17(5) . . ?
C31 Fe2 C30 90.71(9) . . ?
C31 Fe2 C29 107.51(10) . . ?
C30 Fe2 C29 90.57(8) . . ?
C31 Fe2 C7 152.24(9) . . ?
C30 Fe2 C7 94.16(8) . . ?
C29 Fe2 C7 99.76(8) . . ?
C31 Fe2 S1 92.26(7) . . ?
C30 Fe2 S1 177.03(7) . . ?
C29 Fe2 S1 88.67(6) . . ?
C7 Fe2 S1 83.14(5) . . ?
C31 Fe2 Fe1 144.55(7) . . ?
C30 Fe2 Fe1 120.97(6) . . ?
C29 Fe2 Fe1 60.80(6) . . ?
C7 Fe2 Fe1 49.34(5) . . ?
S1 Fe2 Fe1 56.230(15) . . ?
C31 Fe2 C8 118.12(9) . . ?
C30 Fe2 C8 97.54(8) . . ?
C29 Fe2 C8 133.40(8) . . ?
C7 Fe2 C8 34.13(7) . . ?
S1 Fe2 C8 80.93(4) . . ?
Fe1 Fe2 C8 76.07(4) . . ?

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
C6 C1 C2 C3 -0.5(3) . . . . ?
S1 C1 C2 C3 -179.69(17) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C4 C5 C6 C1 -0.8(3) . . . . ?
C4 C5 C6 C8 -176.94(19) . . . . ?
C2 C1 C6 C5 1.0(3) . . . . ?
S1 C1 C6 C5 -179.84(15) . . . . ?
C2 C1 C6 C8 176.99(18) . . . . ?
S1 C1 C6 C8 -3.8(3) . . . . ?
C12 C7 C8 C9 8.2(3) . . . . ?
Fe1 C7 C8 C9 -171.60(15) . . . . ?
Fe2 C7 C8 C9 -106.03(17) . . . . ?
C12 C7 C8 C6 -159.01(17) . . . . ?
Fe1 C7 C8 C6 21.1(3) . . . . ?
Fe2 C7 C8 C6 86.71(17) . . . . ?
C12 C7 C8 Fe2 114.27(16) . . . . ?
Fe1 C7 C8 Fe2 -65.57(14) . . . . ?
C5 C6 C8 C7 138.7(2) . . . . ?
C1 C6 C8 C7 -37.2(3) . . . . ?
C5 C6 C8 C9 -28.6(3) . . . . ?
C1 C6 C8 C9 155.52(18) . . . . ?
C5 C6 C8 Fe2 -159.39(16) . . . . ?
C1 C6 C8 Fe2 24.7(2) . . . . ?
C7 C8 C9 C10 -2.6(3) . . . . ?
C6 C8 C9 C10 165.17(19) . . . . ?
Fe2 C8 C9 C10 -70.5(2) . . . . ?
C8 C9 C10 C11 -4.6(3) . . . . ?
C9 C10 C11 C12 5.5(3) . . . . ?
C10 C11 C12 C7 0.7(3) . . . . ?
C10 C11 C12 C13 178.94(19) . . . . ?
C8 C7 C12 C11 -7.6(3) . . . . ?
Fe1 C7 C12 C11 172.31(16) . . . . ?
Fe2 C7 C12 C11 90.6(2) . . . . ?
C8 C7 C12 C13 173.99(17) . . . . ?
Fe1 C7 C12 C13 -6.1(2) . . . . ?
Fe2 C7 C12 C13 -87.83(17) . . . . ?
C11 C12 C13 N1 -176.83(18) . . . . ?
C7 C12 C13 N1 1.6(3) . . . . ?
N1 C14 C15 P1 -40.61(18) . . . . ?
C21 C16 C17 C18 0.5(3) . . . . ?
P1 C16 C17 C18 -179.80(15) . . . . ?
C16 C17 C18 C19 -1.1(3) . . . . ?
C17 C18 C19 C20 0.7(3) . . . . ?
C18 C19 C20 C21 0.2(3) . . . . ?
C19 C20 C21 C16 -0.8(3) . . . . ?
C17 C16 C21 C20 0.5(3) . . . . ?
P1 C16 C21 C20 -179.24(15) . . . . ?
C27 C22 C23 C24 0.5(3) . . . . ?
P1 C22 C23 C24 -177.96(15) . . . . ?
C22 C23 C24 C25 -0.1(3) . . . . ?
C23 C24 C25 C26 -0.9(3) . . . . ?
C24 C25 C26 C27 1.5(3) . . . . ?
C23 C22 C27 C26 0.1(3) . . . . ?
P1 C22 C27 C26 178.60(15) . . . . ?
C25 C26 C27 C22 -1.1(3) . . . . ?
C12 C13 N1 C14 -176.00(16) . . . . ?
C12 C13 N1 Fe1 3.9(2) . . . . ?
C15 C14 N1 C13 -146.48(17) . . . . ?
C15 C14 N1 Fe1 33.6(2) . . . . ?
C27 C22 P1 C16 93.56(16) . . . . ?
C23 C22 P1 C16 -88.00(16) . . . . ?
C27 C22 P1 C15 -158.26(15) . . . . ?
C23 C22 P1 C15 20.18(18) . . . . ?
C27 C22 P1 Fe1 -44.69(17) . . . . ?
C23 C22 P1 Fe1 133.75(14) . . . . ?
C17 C16 P1 C22 172.60(15) . . . . ?
C21 C16 P1 C22 -7.69(18) . . . . ?
C17 C16 P1 C15 64.14(17) . . . . ?
C21 C16 P1 C15 -116.15(16) . . . . ?
C17 C16 P1 Fe1 -46.45(17) . . . . ?
C21 C16 P1 Fe1 133.26(14) . . . . ?
C14 C15 P1 C22 160.55(13) . . . . ?
C14 C15 P1 C16 -91.48(15) . . . . ?
C14 C15 P1 Fe1 31.53(14) . . . . ?
C2 C1 S1 Fe1 -132.86(15) . . . . ?
C6 C1 S1 Fe1 47.92(17) . . . . ?
C2 C1 S1 Fe2 157.21(15) . . . . ?
C6 C1 S1 Fe2 -22.02(17) . . . . ?
O1 C28 Fe1 N1 159.1(16) . . . . ?
O1 C28 Fe1 C7 77.3(16) . . . . ?
O1 C28 Fe1 P1 -115.8(16) . . . . ?
O1 C28 Fe1 S1 -10.5(16) . . . . ?
O1 C28 Fe1 C29 -35.6(19) . . . . ?
O1 C28 Fe1 Fe2 32.8(16) . . . . ?
C13 N1 Fe1 C28 -96.50(15) . . . . ?
C14 N1 Fe1 C28 83.42(15) . . . . ?
C13 N1 Fe1 C7 -5.87(14) . . . . ?
C14 N1 Fe1 C7 174.05(15) . . . . ?
C13 N1 Fe1 P1 169.84(14) . . . . ?
C14 N1 Fe1 P1 -10.25(13) . . . . ?
C13 N1 Fe1 S1 47.5(2) . . . . ?
C14 N1 Fe1 S1 -132.55(15) . . . . ?
C13 N1 Fe1 C29 86.25(15) . . . . ?
C14 N1 Fe1 C29 -93.83(15) . . . . ?
C13 N1 Fe1 Fe2 45.53(15) . . . . ?
C14 N1 Fe1 Fe2 -134.55(13) . . . . ?
C8 C7 Fe1 C28 -71.01(18) . . . . ?
C12 C7 Fe1 C28 109.15(14) . . . . ?
Fe2 C7 Fe1 C28 -141.77(7) . . . . ?
C8 C7 Fe1 N1 -173.86(18) . . . . ?
C12 C7 Fe1 N1 6.30(13) . . . . ?
Fe2 C7 Fe1 N1 115.38(6) . . . . ?
C8 C7 Fe1 P1 169.52(13) . . . . ?
C12 C7 Fe1 P1 -10.3(3) . . . . ?
Fe2 C7 Fe1 P1 98.8(2) . . . . ?
C8 C7 Fe1 S1 20.49(17) . . . . ?
C12 C7 Fe1 S1 -159.36(13) . . . . ?
Fe2 C7 Fe1 S1 -50.27(4) . . . . ?
C8 C7 Fe1 C29 98.93(18) . . . . ?
C12 C7 Fe1 C29 -80.92(14) . . . . ?
Fe2 C7 Fe1 C29 28.17(6) . . . . ?
C8 C7 Fe1 Fe2 70.76(17) . . . . ?
C12 C7 Fe1 Fe2 -109.09(14) . . . . ?
C22 P1 Fe1 C28 130.39(9) . . . . ?
C16 P1 Fe1 C28 -2.21(9) . . . . ?
C15 P1 Fe1 C28 -114.42(9) . . . . ?
C22 P1 Fe1 N1 -126.92(8) . . . . ?
C16 P1 Fe1 N1 100.47(8) . . . . ?
C15 P1 Fe1 N1 -11.74(8) . . . . ?
C22 P1 Fe1 C7 -110.4(2) . . . . ?
C16 P1 Fe1 C7 117.0(2) . . . . ?
C15 P1 Fe1 C7 4.8(2) . . . . ?
C22 P1 Fe1 S1 37.41(7) . . . . ?
C16 P1 Fe1 S1 -95.20(7) . . . . ?
C15 P1 Fe1 S1 152.59(7) . . . . ?
C22 P1 Fe1 C29 -38.76(8) . . . . ?
C16 P1 Fe1 C29 -171.37(8) . . . . ?
C15 P1 Fe1 C29 76.42(8) . . . . ?
C22 P1 Fe1 Fe2 -21.91(7) . . . . ?
C16 P1 Fe1 Fe2 -154.51(7) . . . . ?
C15 P1 Fe1 Fe2 93.28(7) . . . . ?
C1 S1 Fe1 C28 46.00(9) . . . . ?
Fe2 S1 Fe1 C28 142.77(6) . . . . ?
C1 S1 Fe1 N1 -99.09(17) . . . . ?
Fe2 S1 Fe1 N1 -2.32(16) . . . . ?
C1 S1 Fe1 C7 -46.48(8) . . . . ?
Fe2 S1 Fe1 C7 50.29(5) . . . . ?
C1 S1 Fe1 P1 141.49(6) . . . . ?
Fe2 S1 Fe1 P1 -121.74(2) . . . . ?
C1 S1 Fe1 C29 -138.70(8) . . . . ?
Fe2 S1 Fe1 C29 -41.93(5) . . . . ?
C1 S1 Fe1 Fe2 -96.77(7) . . . . ?
O2 C29 Fe1 C28 -105.6(4) . . . . ?
Fe2 C29 Fe1 C28 78.6(4) . . . . ?
O2 C29 Fe1 N1 60.14(19) . . . . ?
Fe2 C29 Fe1 N1 -115.66(7) . . . . ?
O2 C29 Fe1 C7 141.46(19) . . . . ?
Fe2 C29 Fe1 C7 -34.34(7) . . . . ?
O2 C29 Fe1 P1 -24.24(18) . . . . ?
Fe2 C29 Fe1 P1 159.96(5) . . . . ?
O2 C29 Fe1 S1 -131.21(19) . . . . ?
Fe2 C29 Fe1 S1 52.99(5) . . . . ?
O2 C29 Fe1 Fe2 175.8(2) . . . . ?
O4 C31 Fe2 C30 105(3) . . . . ?
O4 C31 Fe2 C29 14(3) . . . . ?
O4 C31 Fe2 C7 -155(2) . . . . ?
O4 C31 Fe2 S1 -75(3) . . . . ?
O4 C31 Fe2 Fe1 -50(3) . . . . ?
O4 C31 Fe2 C8 -156(2) . . . . ?
O3 C30 Fe2 C31 -60(3) . . . . ?
O3 C30 Fe2 C29 48(3) . . . . ?
O3 C30 Fe2 C7 148(3) . . . . ?
O3 C30 Fe2 S1 123(3) . . . . ?
O3 C30 Fe2 Fe1 104(3) . . . . ?
O3 C30 Fe2 C8 -178(100) . . . . ?
O2 C29 Fe2 C31 43.5(4) . . . . ?
Fe1 C29 Fe2 C31 -143.35(7) . . . . ?
O2 C29 Fe2 C30 -47.4(4) . . . . ?
Fe1 C29 Fe2 C30 125.73(7) . . . . ?
O2 C29 Fe2 C7 -141.7(3) . . . . ?
Fe1 C29 Fe2 C7 31.41(6) . . . . ?
O2 C29 Fe2 S1 135.5(3) . . . . ?
Fe1 C29 Fe2 S1 -51.40(3) . . . . ?
O2 C29 Fe2 Fe1 -173.1(4) . . . . ?
O2 C29 Fe2 C8 -148.4(3) . . . . ?
Fe1 C29 Fe2 C8 24.77(10) . . . . ?
C8 C7 Fe2 C31 -2.2(2) . . . . ?
C12 C7 Fe2 C31 -119.91(19) . . . . ?
Fe1 C7 Fe2 C31 132.37(16) . . . . ?
C8 C7 Fe2 C30 97.31(11) . . . . ?
C12 C7 Fe2 C30 -20.42(15) . . . . ?
Fe1 C7 Fe2 C30 -128.15(8) . . . . ?
C8 C7 Fe2 C29 -171.39(11) . . . . ?
C12 C7 Fe2 C29 70.87(15) . . . . ?
Fe1 C7 Fe2 C29 -36.85(7) . . . . ?
C8 C7 Fe2 S1 -83.94(10) . . . . ?
C12 C7 Fe2 S1 158.32(14) . . . . ?
Fe1 C7 Fe2 S1 50.60(4) . . . . ?
C8 C7 Fe2 Fe1 -134.54(12) . . . . ?
C12 C7 Fe2 Fe1 107.72(15) . . . . ?
C12 C7 Fe2 C8 -117.74(18) . . . . ?
Fe1 C7 Fe2 C8 134.54(12) . . . . ?
C1 S1 Fe2 C31 -93.75(10) . . . . ?
Fe1 S1 Fe2 C31 162.62(8) . . . . ?
C1 S1 Fe2 C30 83.6(13) . . . . ?
Fe1 S1 Fe2 C30 -20.0(13) . . . . ?
C1 S1 Fe2 C29 158.78(9) . . . . ?
Fe1 S1 Fe2 C29 55.15(6) . . . . ?
C1 S1 Fe2 C7 58.78(8) . . . . ?
Fe1 S1 Fe2 C7 -44.85(5) . . . . ?
C1 S1 Fe2 Fe1 103.63(7) . . . . ?
C1 S1 Fe2 C8 24.37(8) . . . . ?
Fe1 S1 Fe2 C8 -79.25(5) . . . . ?
C28 Fe1 Fe2 C31 -86.34(15) . . . . ?
N1 Fe1 Fe2 C31 148.29(14) . . . . ?
C7 Fe1 Fe2 C31 -143.61(14) . . . . ?
P1 Fe1 Fe2 C31 54.59(13) . . . . ?
S1 Fe1 Fe2 C31 -30.97(13) . . . . ?
C29 Fe1 Fe2 C31 79.01(14) . . . . ?
C28 Fe1 Fe2 C30 123.44(11) . . . . ?
N1 Fe1 Fe2 C30 -1.93(9) . . . . ?
C7 Fe1 Fe2 C30 66.17(10) . . . . ?
P1 Fe1 Fe2 C30 -95.62(8) . . . . ?
S1 Fe1 Fe2 C30 178.81(8) . . . . ?
C29 Fe1 Fe2 C30 -71.21(10) . . . . ?
C28 Fe1 Fe2 C29 -165.35(10) . . . . ?
N1 Fe1 Fe2 C29 69.28(8) . . . . ?
C7 Fe1 Fe2 C29 137.38(9) . . . . ?
P1 Fe1 Fe2 C29 -24.41(7) . . . . ?
S1 Fe1 Fe2 C29 -109.98(7) . . . . ?
C28 Fe1 Fe2 C7 57.27(10) . . . . ?
N1 Fe1 Fe2 C7 -68.10(8) . . . . ?
P1 Fe1 Fe2 C7 -161.80(7) . . . . ?
S1 Fe1 Fe2 C7 112.64(7) . . . . ?
C29 Fe1 Fe2 C7 -137.38(9) . . . . ?
C28 Fe1 Fe2 S1 -55.37(8) . . . . ?
N1 Fe1 Fe2 S1 179.26(5) . . . . ?
C7 Fe1 Fe2 S1 -112.64(7) . . . . ?
P1 Fe1 Fe2 S1 85.56(2) . . . . ?
C29 Fe1 Fe2 S1 109.98(7) . . . . ?
C28 Fe1 Fe2 C8 32.93(9) . . . . ?
N1 Fe1 Fe2 C8 -92.44(6) . . . . ?
C7 Fe1 Fe2 C8 -24.33(8) . . . . ?
P1 Fe1 Fe2 C8 173.87(5) . . . . ?
S1 Fe1 Fe2 C8 88.31(5) . . . . ?
C29 Fe1 Fe2 C8 -161.72(8) . . . . ?
C7 C8 Fe2 C31 178.85(11) . . . . ?
C9 C8 Fe2 C31 -72.36(17) . . . . ?
C6 C8 Fe2 C31 59.30(14) . . . . ?
C7 C8 Fe2 C30 -86.28(12) . . . . ?
C9 C8 Fe2 C30 22.50(16) . . . . ?
C6 C8 Fe2 C30 154.17(12) . . . . ?
C7 C8 Fe2 C29 11.72(14) . . . . ?
C9 C8 Fe2 C29 120.50(16) . . . . ?
C6 C8 Fe2 C29 -107.84(13) . . . . ?
C9 C8 Fe2 C7 108.78(19) . . . . ?
C6 C8 Fe2 C7 -119.55(16) . . . . ?
C7 C8 Fe2 S1 91.15(10) . . . . ?
C9 C8 Fe2 S1 -160.07(15) . . . . ?
C6 C8 Fe2 S1 -28.41(11) . . . . ?
C7 C8 Fe2 Fe1 33.86(9) . . . . ?
C9 C8 Fe2 Fe1 142.64(15) . . . . ?
C6 C8 Fe2 Fe1 -85.70(11) . . . . ?

#==============================================================================

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

data_Fe2-BPT-NN-P-5
_database_code_depnum_ccdc_archive 'CCDC 1032851'
_audit_update_record             
;
2014-12-15 deposited with the CCDC.
2015-01-15 downloaded from the CCDC.
;

#==============================================================================

_audit_creation_method           SHELXL-97

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C29 H29 Fe2 N2 O4 P S'
_chemical_formula_sum            'C29 H29 Fe2 N2 O4 P S'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_weight         644.27
_chemical_melting_point          ?

#==============================================================================

# CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   10.059(3)
_cell_length_b                   10.151(3)
_cell_length_c                   14.423(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.430(4)
_cell_angle_gamma                90.00
_cell_volume                     1419.6(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    133
_cell_measurement_reflns_used    5271
_cell_measurement_theta_min      3.4972
_cell_measurement_theta_max      27.4816

_exptl_crystal_description       Prism
_exptl_crystal_colour            'Dark Green'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             664
_exptl_absorpt_coefficient_mu    1.189
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8607
_exptl_absorpt_correction_T_max  0.9214
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

_diffrn_ambient_temperature      133
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710747
_diffrn_radiation_source         'Rotating Anode'

_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_method       ω
_diffrn_measurement_device       'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_device_type  'Rigaku AFC11 with Saturn 724+ CCD'
_diffrn_measurement_device_details 'AFC11 (Right): Eulerian 3 circle'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_source_current           24.0000

_diffrn_reflns_number            11765
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_theta_min         3.50
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_reduction_process 'Lp corrections applied'

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 6.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 44.8723
	          2theta: -20.2945
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 6.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 44.8723
	          2theta: -20.2945
;

#==============================================================================

# REFINEMENT DATA

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

_reflns_number_total             5986
_reflns_number_gt                4979
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0206P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.020(9)
_refine_ls_number_reflns         5986
_refine_ls_number_parameters     420
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0243
_refine_ls_wR_factor_ref         0.0491
_refine_ls_wR_factor_gt          0.0478
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_restrained_S_all      0.934
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_refine_diff_density_max         0.342
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.055

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'
P P 0.1023 0.0942 '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'

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5448(2) -0.2313(2) 0.11064(16) 0.0161(5) Uani 1 1 d . . .
C2 C 0.5805(3) -0.1696(2) 0.03437(17) 0.0235(6) Uani 1 1 d . . .
H2 H 0.6602 -0.1153 0.0458 0.028 Uiso 1 1 calc R . .
C3 C 0.4990(3) -0.1884(3) -0.05766(18) 0.0277(6) Uani 1 1 d . . .
H3 H 0.5226 -0.1468 -0.1101 0.033 Uiso 1 1 calc R . .
C4 C 0.3837(2) -0.2669(3) -0.07419(16) 0.0256(5) Uani 1 1 d . . .
H4 H 0.3279 -0.2794 -0.1380 0.031 Uiso 1 1 calc R . .
C5 C 0.3486(3) -0.3280(2) 0.00231(17) 0.0211(6) Uani 1 1 d . . .
H5 H 0.2688 -0.3821 -0.0096 0.025 Uiso 1 1 calc R . .
C6 C 0.4295(2) -0.3107(2) 0.09649(16) 0.0167(5) Uani 1 1 d . . .
C7 C 0.5091(2) -0.4485(2) 0.24818(15) 0.0132(5) Uani 1 1 d . . .
C8 C 0.4005(2) -0.3849(2) 0.17859(15) 0.0154(5) Uani 1 1 d . . .
C9 C 0.2610(2) -0.4282(2) 0.16868(16) 0.0182(5) Uani 1 1 d . . .
H9 H 0.1874 -0.3827 0.1256 0.022 Uiso 1 1 calc R . .
C10 C 0.2315(3) -0.5319(2) 0.21905(17) 0.0214(6) Uani 1 1 d . . .
H10 H 0.1383 -0.5565 0.2120 0.026 Uiso 1 1 calc R . .
C11 C 0.3383(2) -0.6029(2) 0.28161(17) 0.0201(5) Uani 1 1 d . . .
H11 H 0.3175 -0.6785 0.3140 0.024 Uiso 1 1 calc R . .
C12 C 0.4733(2) -0.5629(2) 0.29607(15) 0.0143(5) Uani 1 1 d . . .
C13 C 0.5900(3) -0.6258(2) 0.35866(16) 0.0173(5) Uani 1 1 d . . .
C14 C 0.8316(3) -0.6327(3) 0.42789(17) 0.0206(6) Uani 1 1 d . . .
C15 C 0.9267(3) -0.6849(3) 0.37006(18) 0.0218(5) Uani 1 1 d . . .
C16 C 0.9482(4) -0.8143(4) 0.2375(2) 0.0404(8) Uani 1 1 d . . .
C17 C 0.8724(4) -0.9145(3) 0.3628(3) 0.0404(7) Uani 1 1 d . . .
C18 C 0.8709(3) -0.3470(3) 0.36118(16) 0.0188(5) Uani 1 1 d . . .
C19 C 0.7595(3) -0.4695(2) 0.19575(18) 0.0188(5) Uani 1 1 d . . .
C20 C 0.6288(2) -0.2258(3) 0.42288(17) 0.0227(6) Uani 1 1 d . . .
C21 C 0.3971(3) -0.3252(2) 0.38661(17) 0.0195(5) Uani 1 1 d . . .
C22 C 0.4585(3) 0.0547(3) 0.2323(3) 0.0282(6) Uani 1 1 d . . .
C23 C 0.3424(3) -0.0032(3) 0.3855(2) 0.0288(6) Uani 1 1 d . . .
C24 C 0.2116(3) -0.0976(2) 0.19634(17) 0.0199(5) Uani 1 1 d . . .
C25 C 0.1054(3) -0.1590(3) 0.22468(19) 0.0252(6) Uani 1 1 d . . .
H25 H 0.1192 -0.1834 0.2902 0.030 Uiso 1 1 calc R . .
C26 C -0.0192(3) -0.1854(3) 0.1600(2) 0.0320(7) Uani 1 1 d . . .
H26 H -0.0908 -0.2264 0.1812 0.038 Uiso 1 1 calc R . .
C27 C -0.0403(3) -0.1526(3) 0.0650(2) 0.0403(8) Uani 1 1 d . . .
H27 H -0.1257 -0.1720 0.0200 0.048 Uiso 1 1 calc R . .
C28 C 0.0618(3) -0.0920(4) 0.0356(2) 0.0466(9) Uani 1 1 d . . .
H28 H 0.0467 -0.0682 -0.0301 0.056 Uiso 1 1 calc R . .
C29 C 0.1883(3) -0.0645(3) 0.10035(19) 0.0322(7) Uani 1 1 d . . .
H29 H 0.2589 -0.0228 0.0785 0.039 Uiso 1 1 calc R . .
N1 N 0.70758(19) -0.5699(2) 0.36760(12) 0.0152(4) Uani 1 1 d . . .
N2 N 0.8690(2) -0.7942(2) 0.30828(14) 0.0260(5) Uani 1 1 d . . .
O1 O 0.97691(18) -0.30758(19) 0.40042(13) 0.0338(5) Uani 1 1 d . . .
O2 O 0.7940(2) -0.50061(19) 0.12915(13) 0.0343(5) Uani 1 1 d . . .
O3 O 0.70302(19) -0.1965(2) 0.49524(12) 0.0366(5) Uani 1 1 d . . .
O4 O 0.33099(19) -0.35941(18) 0.43576(12) 0.0314(5) Uani 1 1 d . . .
P1 P 0.38014(6) -0.08028(6) 0.28097(4) 0.01771(14) Uani 1 1 d . . .
S1 S 0.64837(6) -0.20677(6) 0.22930(4) 0.01636(13) Uani 1 1 d . . .
Fe1 Fe 0.70460(3) -0.40583(3) 0.29220(2) 0.01421(8) Uani 1 1 d . . .
Fe2 Fe 0.50243(3) -0.26534(3) 0.31601(2) 0.01456(8) Uani 1 1 d . . .
H13 H 0.588(2) -0.711(2) 0.3903(15) 0.013(6) Uiso 1 1 d . . .
H14A H 0.887(2) -0.564(3) 0.4741(17) 0.026(7) Uiso 1 1 d . . .
H14B H 0.811(2) -0.697(3) 0.4666(17) 0.020(7) Uiso 1 1 d . . .
H15A H 0.938(2) -0.614(3) 0.3307(18) 0.022(7) Uiso 1 1 d . . .
H15B H 1.020(2) -0.706(2) 0.4157(16) 0.016(6) Uiso 1 1 d . . .
H16A H 1.041(3) -0.833(3) 0.2669(19) 0.030(8) Uiso 1 1 d . . .
H16B H 0.936(3) -0.744(3) 0.1985(19) 0.034(9) Uiso 1 1 d . . .
H16C H 0.906(3) -0.882(3) 0.1960(19) 0.028(7) Uiso 1 1 d . . .
H17A H 0.965(3) -0.943(3) 0.397(2) 0.038(9) Uiso 1 1 d . . .
H17B H 0.838(3) -0.984(3) 0.3225(19) 0.023(7) Uiso 1 1 d . . .
H17C H 0.826(3) -0.908(3) 0.408(2) 0.036(8) Uiso 1 1 d . . .
H22A H 0.536(3) 0.083(3) 0.276(2) 0.046(9) Uiso 1 1 d . . .
H22B H 0.398(3) 0.125(3) 0.220(2) 0.041(9) Uiso 1 1 d . . .
H22C H 0.477(3) 0.027(3) 0.173(2) 0.036(8) Uiso 1 1 d . . .
H23A H 0.425(3) 0.015(3) 0.433(2) 0.030(8) Uiso 1 1 d . . .
H23B H 0.294(3) -0.060(3) 0.414(2) 0.045(9) Uiso 1 1 d . . .
H23C H 0.299(3) 0.087(3) 0.3674(19) 0.044(8) Uiso 1 1 d . . .


#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.382(3) . ?
C1 C2 1.393(3) . ?
C1 S1 1.768(2) . ?
C2 C3 1.375(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.375(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(3) . ?
C5 H5 0.9500 . ?
C6 C8 1.496(3) . ?
C7 C8 1.426(3) . ?
C7 C12 1.445(3) . ?
C7 Fe1 1.948(2) . ?
C7 Fe2 2.110(2) . ?
C8 C9 1.441(3) . ?
C8 Fe2 2.318(2) . ?
C9 C10 1.355(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.404(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.427(3) . ?
C13 N1 1.287(3) . ?
C13 H13 0.98(2) . ?
C14 N1 1.464(3) . ?
C14 C15 1.522(4) . ?
C14 H14A 1.02(3) . ?
C14 H14B 0.92(2) . ?
C15 N2 1.444(3) . ?
C15 H15A 0.94(3) . ?
C15 H15B 1.01(2) . ?
C16 N2 1.466(4) . ?
C16 H16A 0.93(3) . ?
C16 H16B 0.90(3) . ?
C16 H16C 0.94(3) . ?
C17 N2 1.449(4) . ?
C17 H17A 0.97(3) . ?
C17 H17B 0.92(3) . ?
C17 H17C 0.90(3) . ?
C18 O1 1.139(3) . ?
C18 Fe1 1.805(3) . ?
C19 O2 1.149(3) . ?
C19 Fe1 1.751(3) . ?
C20 O3 1.149(3) . ?
C20 Fe2 1.763(3) . ?
C20 Fe1 2.871(3) . ?
C21 O4 1.147(3) . ?
C21 Fe2 1.761(3) . ?
C22 P1 1.813(3) . ?
C22 H22A 0.91(3) . ?
C22 H22B 0.92(3) . ?
C22 H22C 0.97(3) . ?
C23 P1 1.825(3) . ?
C23 H23A 0.94(3) . ?
C23 H23B 0.92(3) . ?
C23 H23C 1.02(3) . ?
C24 C29 1.383(3) . ?
C24 C25 1.389(4) . ?
C24 P1 1.815(3) . ?
C25 C26 1.375(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.371(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.358(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.392(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
N1 Fe1 1.985(2) . ?
P1 Fe2 2.2286(9) . ?
S1 Fe1 2.2256(9) . ?
S1 Fe2 2.2472(8) . ?
Fe1 Fe2 2.5806(7) . ?

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
C6 C1 C2 121.9(2) . . ?
C6 C1 S1 118.68(17) . . ?
C2 C1 S1 119.46(19) . . ?
C3 C2 C1 119.2(2) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.1(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 120.7(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 117.8(2) . . ?
C1 C6 C8 120.6(2) . . ?
C5 C6 C8 121.4(2) . . ?
C8 C7 C12 117.3(2) . . ?
C8 C7 Fe1 130.29(17) . . ?
C12 C7 Fe1 112.40(16) . . ?
C8 C7 Fe2 79.35(13) . . ?
C12 C7 Fe2 116.37(14) . . ?
Fe1 C7 Fe2 78.87(8) . . ?
C7 C8 C9 118.4(2) . . ?
C7 C8 C6 120.7(2) . . ?
C9 C8 C6 117.7(2) . . ?
C7 C8 Fe2 63.46(12) . . ?
C9 C8 Fe2 116.22(15) . . ?
C6 C8 Fe2 106.13(15) . . ?
C10 C9 C8 122.0(2) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C9 C10 C11 120.3(2) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 120.0(2) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 125.1(2) . . ?
C11 C12 C7 121.6(2) . . ?
C13 C12 C7 113.2(2) . . ?
N1 C13 C12 116.5(2) . . ?
N1 C13 H13 118.3(13) . . ?
C12 C13 H13 125.0(13) . . ?
N1 C14 C15 112.8(2) . . ?
N1 C14 H14A 108.5(14) . . ?
C15 C14 H14A 106.6(13) . . ?
N1 C14 H14B 111.9(15) . . ?
C15 C14 H14B 111.3(15) . . ?
H14A C14 H14B 105.3(19) . . ?
N2 C15 C14 113.4(2) . . ?
N2 C15 H15A 108.0(15) . . ?
C14 C15 H15A 105.0(15) . . ?
N2 C15 H15B 112.9(14) . . ?
C14 C15 H15B 108.9(13) . . ?
H15A C15 H15B 108(2) . . ?
N2 C16 H16A 111.9(16) . . ?
N2 C16 H16B 108.6(17) . . ?
H16A C16 H16B 113(3) . . ?
N2 C16 H16C 107.9(15) . . ?
H16A C16 H16C 112(2) . . ?
H16B C16 H16C 103(2) . . ?
N2 C17 H17A 113.8(17) . . ?
N2 C17 H17B 110.6(16) . . ?
H17A C17 H17B 104(2) . . ?
N2 C17 H17C 113(2) . . ?
H17A C17 H17C 105(2) . . ?
H17B C17 H17C 110(3) . . ?
O1 C18 Fe1 176.5(2) . . ?
O2 C19 Fe1 174.1(2) . . ?
O3 C20 Fe2 174.7(2) . . ?
O3 C20 Fe1 122.60(18) . . ?
Fe2 C20 Fe1 62.40(7) . . ?
O4 C21 Fe2 176.7(2) . . ?
P1 C22 H22A 110.4(19) . . ?
P1 C22 H22B 109.3(17) . . ?
H22A C22 H22B 107(3) . . ?
P1 C22 H22C 109.2(17) . . ?
H22A C22 H22C 112(2) . . ?
H22B C22 H22C 109(2) . . ?
P1 C23 H23A 110.1(16) . . ?
P1 C23 H23B 110.6(19) . . ?
H23A C23 H23B 106(2) . . ?
P1 C23 H23C 110.2(15) . . ?
H23A C23 H23C 104(2) . . ?
H23B C23 H23C 116(2) . . ?
C29 C24 C25 117.7(2) . . ?
C29 C24 P1 121.9(2) . . ?
C25 C24 P1 119.97(19) . . ?
C26 C25 C24 121.4(2) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C27 C26 C25 120.1(3) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 119.6(3) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 120.9(3) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C24 C29 C28 120.3(3) . . ?
C24 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C13 N1 C14 118.9(2) . . ?
C13 N1 Fe1 115.81(16) . . ?
C14 N1 Fe1 125.26(16) . . ?
C15 N2 C17 111.4(2) . . ?
C15 N2 C16 109.4(2) . . ?
C17 N2 C16 108.8(3) . . ?
C22 P1 C24 103.74(14) . . ?
C22 P1 C23 101.72(15) . . ?
C24 P1 C23 103.57(13) . . ?
C22 P1 Fe2 117.01(11) . . ?
C24 P1 Fe2 115.55(8) . . ?
C23 P1 Fe2 113.43(10) . . ?
C1 S1 Fe1 106.69(8) . . ?
C1 S1 Fe2 101.40(8) . . ?
Fe1 S1 Fe2 70.47(2) . . ?
C19 Fe1 C18 96.79(11) . . ?
C19 Fe1 C7 99.41(10) . . ?
C18 Fe1 C7 163.80(9) . . ?
C19 Fe1 N1 99.41(10) . . ?
C18 Fe1 N1 95.67(10) . . ?
C7 Fe1 N1 81.89(8) . . ?
C19 Fe1 S1 96.38(9) . . ?
C18 Fe1 S1 91.27(8) . . ?
C7 Fe1 S1 86.78(7) . . ?
N1 Fe1 S1 161.86(6) . . ?
C19 Fe1 Fe2 137.39(8) . . ?
C18 Fe1 Fe2 113.03(8) . . ?
C7 Fe1 Fe2 53.35(6) . . ?
N1 Fe1 Fe2 106.76(6) . . ?
S1 Fe1 Fe2 55.16(2) . . ?
C19 Fe1 C20 162.12(10) . . ?
C18 Fe1 C20 78.26(9) . . ?
C7 Fe1 C20 86.21(8) . . ?
N1 Fe1 C20 98.19(8) . . ?
S1 Fe1 C20 66.82(6) . . ?
Fe2 Fe1 C20 37.27(5) . . ?
C21 Fe2 C20 88.72(11) . . ?
C21 Fe2 C7 93.56(10) . . ?
C20 Fe2 C7 120.10(10) . . ?
C21 Fe2 P1 92.38(8) . . ?
C20 Fe2 P1 103.42(9) . . ?
C7 Fe2 P1 136.15(6) . . ?
C21 Fe2 S1 174.54(8) . . ?
C20 Fe2 S1 90.03(8) . . ?
C7 Fe2 S1 82.48(6) . . ?
P1 Fe2 S1 93.08(3) . . ?
C21 Fe2 C8 96.69(10) . . ?
C20 Fe2 C8 156.73(10) . . ?
C7 Fe2 C8 37.19(8) . . ?
P1 Fe2 C8 98.96(6) . . ?
S1 Fe2 C8 82.44(6) . . ?
C21 Fe2 Fe1 120.17(8) . . ?
C20 Fe2 Fe1 80.33(8) . . ?
C7 Fe2 Fe1 47.78(6) . . ?
P1 Fe2 Fe1 147.42(2) . . ?
S1 Fe2 Fe1 54.37(2) . . ?
C8 Fe2 Fe1 77.38(6) . . ?

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
C6 C1 C2 C3 -0.1(4) . . . . ?
S1 C1 C2 C3 -179.56(19) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
C2 C1 C6 C5 0.1(3) . . . . ?
S1 C1 C6 C5 179.58(17) . . . . ?
C2 C1 C6 C8 174.6(2) . . . . ?
S1 C1 C6 C8 -6.0(3) . . . . ?
C4 C5 C6 C1 -0.1(3) . . . . ?
C4 C5 C6 C8 -174.5(2) . . . . ?
C12 C7 C8 C9 7.3(3) . . . . ?
Fe1 C7 C8 C9 -172.30(16) . . . . ?
Fe2 C7 C8 C9 -106.95(19) . . . . ?
C12 C7 C8 C6 -152.0(2) . . . . ?
Fe1 C7 C8 C6 28.3(3) . . . . ?
Fe2 C7 C8 C6 93.69(19) . . . . ?
C12 C7 C8 Fe2 114.29(19) . . . . ?
Fe1 C7 C8 Fe2 -65.35(16) . . . . ?
C1 C6 C8 C7 -41.2(3) . . . . ?
C5 C6 C8 C7 133.0(2) . . . . ?
C1 C6 C8 C9 159.3(2) . . . . ?
C5 C6 C8 C9 -26.5(3) . . . . ?
C1 C6 C8 Fe2 27.1(2) . . . . ?
C5 C6 C8 Fe2 -158.64(18) . . . . ?
C7 C8 C9 C10 -4.1(3) . . . . ?
C6 C8 C9 C10 155.9(2) . . . . ?
Fe2 C8 C9 C10 -76.7(3) . . . . ?
C8 C9 C10 C11 -1.5(4) . . . . ?
C9 C10 C11 C12 3.6(4) . . . . ?
C10 C11 C12 C13 179.1(2) . . . . ?
C10 C11 C12 C7 0.0(3) . . . . ?
C8 C7 C12 C11 -5.5(3) . . . . ?
Fe1 C7 C12 C11 174.20(17) . . . . ?
Fe2 C7 C12 C11 85.8(2) . . . . ?
C8 C7 C12 C13 175.33(19) . . . . ?
Fe1 C7 C12 C13 -5.0(2) . . . . ?
Fe2 C7 C12 C13 -93.3(2) . . . . ?
C11 C12 C13 N1 -175.8(2) . . . . ?
C7 C12 C13 N1 3.3(3) . . . . ?
N1 C14 C15 N2 -67.4(3) . . . . ?
C29 C24 C25 C26 -0.5(4) . . . . ?
P1 C24 C25 C26 -173.5(2) . . . . ?
C24 C25 C26 C27 0.9(4) . . . . ?
C25 C26 C27 C28 -1.1(5) . . . . ?
C26 C27 C28 C29 0.9(5) . . . . ?
C25 C24 C29 C28 0.3(4) . . . . ?
P1 C24 C29 C28 173.2(2) . . . . ?
C27 C28 C29 C24 -0.5(5) . . . . ?
C12 C13 N1 C14 -177.6(2) . . . . ?
C12 C13 N1 Fe1 0.0(3) . . . . ?
C15 C14 N1 C13 111.8(2) . . . . ?
C15 C14 N1 Fe1 -65.6(3) . . . . ?
C14 C15 N2 C17 -75.0(3) . . . . ?
C14 C15 N2 C16 164.7(2) . . . . ?
C29 C24 P1 C22 28.9(3) . . . . ?
C25 C24 P1 C22 -158.4(2) . . . . ?
C29 C24 P1 C23 134.8(2) . . . . ?
C25 C24 P1 C23 -52.5(2) . . . . ?
C29 C24 P1 Fe2 -100.5(2) . . . . ?
C25 C24 P1 Fe2 72.2(2) . . . . ?
C6 C1 S1 Fe1 53.93(18) . . . . ?
C2 C1 S1 Fe1 -126.62(17) . . . . ?
C6 C1 S1 Fe2 -18.87(18) . . . . ?
C2 C1 S1 Fe2 160.57(17) . . . . ?
O2 C19 Fe1 C18 -86(2) . . . . ?
O2 C19 Fe1 C7 94(2) . . . . ?
O2 C19 Fe1 N1 178(2) . . . . ?
O2 C19 Fe1 S1 6(2) . . . . ?
O2 C19 Fe1 Fe2 50(2) . . . . ?
O2 C19 Fe1 C20 -13(2) . . . . ?
O1 C18 Fe1 C19 42(4) . . . . ?
O1 C18 Fe1 C7 -137(4) . . . . ?
O1 C18 Fe1 N1 143(4) . . . . ?
O1 C18 Fe1 S1 -54(4) . . . . ?
O1 C18 Fe1 Fe2 -107(4) . . . . ?
O1 C18 Fe1 C20 -120(4) . . . . ?
C8 C7 Fe1 C19 -78.2(2) . . . . ?
C12 C7 Fe1 C19 102.13(16) . . . . ?
Fe2 C7 Fe1 C19 -143.76(9) . . . . ?
C8 C7 Fe1 C18 101.2(4) . . . . ?
C12 C7 Fe1 C18 -78.5(4) . . . . ?
Fe2 C7 Fe1 C18 35.6(4) . . . . ?
C8 C7 Fe1 N1 -176.5(2) . . . . ?
C12 C7 Fe1 N1 3.86(15) . . . . ?
Fe2 C7 Fe1 N1 117.97(8) . . . . ?
C8 C7 Fe1 S1 17.73(19) . . . . ?
C12 C7 Fe1 S1 -161.93(15) . . . . ?
Fe2 C7 Fe1 S1 -47.83(5) . . . . ?
C8 C7 Fe1 Fe2 65.55(19) . . . . ?
C12 C7 Fe1 Fe2 -114.11(16) . . . . ?
C8 C7 Fe1 C20 84.7(2) . . . . ?
C12 C7 Fe1 C20 -94.97(15) . . . . ?
Fe2 C7 Fe1 C20 19.14(7) . . . . ?
C13 N1 Fe1 C19 -100.52(18) . . . . ?
C14 N1 Fe1 C19 76.9(2) . . . . ?
C13 N1 Fe1 C18 161.61(17) . . . . ?
C14 N1 Fe1 C18 -20.96(19) . . . . ?
C13 N1 Fe1 C7 -2.25(17) . . . . ?
C14 N1 Fe1 C7 175.18(19) . . . . ?
C13 N1 Fe1 S1 49.6(3) . . . . ?
C14 N1 Fe1 S1 -132.93(19) . . . . ?
C13 N1 Fe1 Fe2 45.48(17) . . . . ?
C14 N1 Fe1 Fe2 -137.09(17) . . . . ?
C13 N1 Fe1 C20 82.70(17) . . . . ?
C14 N1 Fe1 C20 -99.87(18) . . . . ?
C1 S1 Fe1 C19 49.08(11) . . . . ?
Fe2 S1 Fe1 C19 145.54(8) . . . . ?
C1 S1 Fe1 C18 146.06(11) . . . . ?
Fe2 S1 Fe1 C18 -117.48(8) . . . . ?
C1 S1 Fe1 C7 -50.04(10) . . . . ?
Fe2 S1 Fe1 C7 46.42(6) . . . . ?
C1 S1 Fe1 N1 -101.3(2) . . . . ?
Fe2 S1 Fe1 N1 -4.86(18) . . . . ?
C1 S1 Fe1 Fe2 -96.46(8) . . . . ?
C1 S1 Fe1 C20 -137.29(10) . . . . ?
Fe2 S1 Fe1 C20 -40.83(5) . . . . ?
O3 C20 Fe1 C19 -98.5(4) . . . . ?
Fe2 C20 Fe1 C19 83.4(3) . . . . ?
O3 C20 Fe1 C18 -23.0(2) . . . . ?
Fe2 C20 Fe1 C18 158.90(11) . . . . ?
O3 C20 Fe1 C7 152.4(2) . . . . ?
Fe2 C20 Fe1 C7 -25.74(9) . . . . ?
O3 C20 Fe1 N1 71.2(2) . . . . ?
Fe2 C20 Fe1 N1 -106.97(8) . . . . ?
O3 C20 Fe1 S1 -119.5(2) . . . . ?
Fe2 C20 Fe1 S1 62.38(6) . . . . ?
O3 C20 Fe1 Fe2 178.1(3) . . . . ?
O4 C21 Fe2 C20 36(4) . . . . ?
O4 C21 Fe2 C7 156(4) . . . . ?
O4 C21 Fe2 P1 -68(4) . . . . ?
O4 C21 Fe2 S1 113(4) . . . . ?
O4 C21 Fe2 C8 -167(4) . . . . ?
O4 C21 Fe2 Fe1 114(4) . . . . ?
O3 C20 Fe2 C21 -42(3) . . . . ?
Fe1 C20 Fe2 C21 120.91(8) . . . . ?
O3 C20 Fe2 C7 -135(3) . . . . ?
Fe1 C20 Fe2 C7 27.54(9) . . . . ?
O3 C20 Fe2 P1 50(3) . . . . ?
Fe1 C20 Fe2 P1 -146.94(3) . . . . ?
O3 C20 Fe2 S1 144(3) . . . . ?
Fe1 C20 Fe2 S1 -53.77(3) . . . . ?
O3 C20 Fe2 C8 -146(2) . . . . ?
Fe1 C20 Fe2 C8 16.8(2) . . . . ?
O3 C20 Fe2 Fe1 -163(3) . . . . ?
C8 C7 Fe2 C21 96.38(14) . . . . ?
C12 C7 Fe2 C21 -18.95(19) . . . . ?
Fe1 C7 Fe2 C21 -128.57(10) . . . . ?
C8 C7 Fe2 C20 -173.03(13) . . . . ?
C12 C7 Fe2 C20 71.6(2) . . . . ?
Fe1 C7 Fe2 C20 -37.99(12) . . . . ?
C8 C7 Fe2 P1 -0.79(17) . . . . ?
C12 C7 Fe2 P1 -116.12(16) . . . . ?
Fe1 C7 Fe2 P1 134.26(6) . . . . ?
C8 C7 Fe2 S1 -87.39(12) . . . . ?
C12 C7 Fe2 S1 157.29(17) . . . . ?
Fe1 C7 Fe2 S1 47.66(5) . . . . ?
C12 C7 Fe2 C8 -115.3(2) . . . . ?
Fe1 C7 Fe2 C8 135.05(15) . . . . ?
C8 C7 Fe2 Fe1 -135.05(15) . . . . ?
C12 C7 Fe2 Fe1 109.63(19) . . . . ?
C22 P1 Fe2 C21 164.17(15) . . . . ?
C24 P1 Fe2 C21 -73.21(12) . . . . ?
C23 P1 Fe2 C21 46.17(14) . . . . ?
C22 P1 Fe2 C20 74.91(15) . . . . ?
C24 P1 Fe2 C20 -162.46(12) . . . . ?
C23 P1 Fe2 C20 -43.08(15) . . . . ?
C22 P1 Fe2 C7 -98.19(15) . . . . ?
C24 P1 Fe2 C7 24.43(13) . . . . ?
C23 P1 Fe2 C7 143.82(15) . . . . ?
C22 P1 Fe2 S1 -15.86(13) . . . . ?
C24 P1 Fe2 S1 106.77(9) . . . . ?
C23 P1 Fe2 S1 -133.85(12) . . . . ?
C22 P1 Fe2 C8 -98.68(14) . . . . ?
C24 P1 Fe2 C8 23.95(10) . . . . ?
C23 P1 Fe2 C8 143.33(13) . . . . ?
C22 P1 Fe2 Fe1 -18.11(14) . . . . ?
C24 P1 Fe2 Fe1 104.51(10) . . . . ?
C23 P1 Fe2 Fe1 -136.11(12) . . . . ?
C1 S1 Fe2 C21 105.1(8) . . . . ?
Fe1 S1 Fe2 C21 1.3(8) . . . . ?
C1 S1 Fe2 C20 -178.10(11) . . . . ?
Fe1 S1 Fe2 C20 78.05(9) . . . . ?
C1 S1 Fe2 C7 61.51(10) . . . . ?
Fe1 S1 Fe2 C7 -42.34(6) . . . . ?
C1 S1 Fe2 P1 -74.66(8) . . . . ?
Fe1 S1 Fe2 P1 -178.50(2) . . . . ?
C1 S1 Fe2 C8 23.98(9) . . . . ?
Fe1 S1 Fe2 C8 -79.87(6) . . . . ?
C1 S1 Fe2 Fe1 103.85(8) . . . . ?
C7 C8 Fe2 C21 -87.07(15) . . . . ?
C9 C8 Fe2 C21 23.19(19) . . . . ?
C6 C8 Fe2 C21 156.16(16) . . . . ?
C7 C8 Fe2 C20 15.4(3) . . . . ?
C9 C8 Fe2 C20 125.7(3) . . . . ?
C6 C8 Fe2 C20 -101.4(3) . . . . ?
C9 C8 Fe2 C7 110.3(2) . . . . ?
C6 C8 Fe2 C7 -116.8(2) . . . . ?
C7 C8 Fe2 P1 179.45(12) . . . . ?
C9 C8 Fe2 P1 -70.30(17) . . . . ?
C6 C8 Fe2 P1 62.67(14) . . . . ?
C7 C8 Fe2 S1 87.51(13) . . . . ?
C9 C8 Fe2 S1 -162.24(17) . . . . ?
C6 C8 Fe2 S1 -29.27(14) . . . . ?
C7 C8 Fe2 Fe1 32.43(12) . . . . ?
C9 C8 Fe2 Fe1 142.68(17) . . . . ?
C6 C8 Fe2 Fe1 -84.35(14) . . . . ?
C19 Fe1 Fe2 C21 123.97(15) . . . . ?
C18 Fe1 Fe2 C21 -105.33(12) . . . . ?
C7 Fe1 Fe2 C21 64.50(12) . . . . ?
N1 Fe1 Fe2 C21 -1.44(11) . . . . ?
S1 Fe1 Fe2 C21 -179.86(9) . . . . ?
C20 Fe1 Fe2 C21 -82.81(12) . . . . ?
C19 Fe1 Fe2 C20 -153.22(14) . . . . ?
C18 Fe1 Fe2 C20 -22.52(12) . . . . ?
C7 Fe1 Fe2 C20 147.31(11) . . . . ?
N1 Fe1 Fe2 C20 81.37(10) . . . . ?
S1 Fe1 Fe2 C20 -97.05(9) . . . . ?
C19 Fe1 Fe2 C7 59.47(14) . . . . ?
C18 Fe1 Fe2 C7 -169.83(11) . . . . ?
N1 Fe1 Fe2 C7 -65.94(10) . . . . ?
S1 Fe1 Fe2 C7 115.64(8) . . . . ?
C20 Fe1 Fe2 C7 -147.31(11) . . . . ?
C19 Fe1 Fe2 P1 -53.39(13) . . . . ?
C18 Fe1 Fe2 P1 77.30(9) . . . . ?
C7 Fe1 Fe2 P1 -112.86(9) . . . . ?
N1 Fe1 Fe2 P1 -178.81(7) . . . . ?
S1 Fe1 Fe2 P1 2.77(4) . . . . ?
C20 Fe1 Fe2 P1 99.83(9) . . . . ?
C19 Fe1 Fe2 S1 -56.17(12) . . . . ?
C18 Fe1 Fe2 S1 74.53(9) . . . . ?
C7 Fe1 Fe2 S1 -115.64(8) . . . . ?
N1 Fe1 Fe2 S1 178.42(6) . . . . ?
C20 Fe1 Fe2 S1 97.05(9) . . . . ?
C19 Fe1 Fe2 C8 33.52(13) . . . . ?
C18 Fe1 Fe2 C8 164.21(10) . . . . ?
C7 Fe1 Fe2 C8 -25.95(10) . . . . ?
N1 Fe1 Fe2 C8 -91.90(8) . . . . ?
S1 Fe1 Fe2 C8 89.68(6) . . . . ?
C20 Fe1 Fe2 C8 -173.26(10) . . . . ?

#==============================================================================

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

data_Fe2-BPT-NP-P-6
_database_code_depnum_ccdc_archive 'CCDC 1032852'
_audit_update_record             
;
2014-12-15 deposited with the CCDC.
2015-01-15 downloaded from the CCDC.
;

#==============================================================================

_audit_creation_method           SHELXL-97

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C38 H33 Fe2 N O3 P2 S'
_chemical_formula_sum            'C38 H33 Fe2 N O3 P2 S'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_weight         757.35
_chemical_melting_point          ?

#==============================================================================

# CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1080(10)
_cell_length_b                   13.3094(12)
_cell_length_c                   13.6439(12)
_cell_angle_alpha                95.5531(15)
_cell_angle_beta                 100.2702(19)
_cell_angle_gamma                107.147(2)
_cell_volume                     1703.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    153
_cell_measurement_reflns_used    6760
_cell_measurement_theta_min      4.1014
_cell_measurement_theta_max      27.4816

_exptl_crystal_description       Platelet
_exptl_crystal_colour            'Dark Green'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             780
_exptl_absorpt_coefficient_mu    1.045
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7728
_exptl_absorpt_correction_T_max  0.9210
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

_diffrn_ambient_temperature      153
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710747
_diffrn_radiation_source         'Rotating Anode'

_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_method       'ω or φ'
_diffrn_measurement_device       'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_device_details 'AFC7: Eulerian 3-circle'
_diffrn_detector_area_resol_mean 14.6306
_diffrn_source_power             5.0000
_diffrn_source_voltage           50.0000
_diffrn_source_current           100.0000

_diffrn_reflns_number            16405
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_theta_min         4.10
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measured_fraction_theta_full 0.947
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_reduction_process 'Lp corrections applied'

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -80.0000 - 100.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Phi
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 0.0000
	             XTD: 35.2170
	          2theta: 9.7226
scan:
	Number of images: 100
	           Slice: -30.0000 - 20.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 0.0000
	             XTD: 35.2170
	          2theta: 9.7226
scan:
	Number of images: 100
	           Slice: -30.0000 - 20.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 90.0000
	             XTD: 35.2170
	          2theta: 9.7226
scan:
	Number of images: 100
	           Slice: -30.0000 - 20.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 180.0000
	             XTD: 35.2170
	          2theta: 9.7226
;

#==============================================================================

# REFINEMENT DATA

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

_reflns_number_total             7260
_reflns_number_gt                5982
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0373P)²+0.4198P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7260
_refine_ls_number_parameters     556
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0776
_refine_ls_wR_factor_gt          0.0724
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_refine_diff_density_max         0.367
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.065

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'
P P 0.1023 0.0942 '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'

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0705(2) 0.62953(16) 0.22779(15) 0.0221(4) Uani 1 1 d . . .
C2 C -0.1726(2) 0.52995(17) 0.21400(18) 0.0289(5) Uani 1 1 d . . .
C3 C -0.2943(2) 0.5053(2) 0.1377(2) 0.0372(6) Uani 1 1 d . . .
C4 C -0.3111(2) 0.5790(2) 0.0773(2) 0.0392(6) Uani 1 1 d . . .
C5 C -0.2100(2) 0.67893(19) 0.09198(18) 0.0298(5) Uani 1 1 d . . .
C6 C -0.0878(2) 0.70604(16) 0.16880(15) 0.0225(4) Uani 1 1 d . . .
C7 C 0.06697(18) 0.86957(15) 0.29606(14) 0.0164(4) Uani 1 1 d . . .
C8 C 0.0129(2) 0.81783(16) 0.19251(15) 0.0198(4) Uani 1 1 d . . .
C9 C 0.0161(2) 0.88326(18) 0.11532(16) 0.0246(5) Uani 1 1 d . . .
C10 C 0.0578(2) 0.99260(18) 0.13600(16) 0.0247(5) Uani 1 1 d . . .
C11 C 0.0989(2) 1.04391(17) 0.23653(16) 0.0222(4) Uani 1 1 d . . .
C12 C 0.10538(19) 0.98532(15) 0.31285(15) 0.0182(4) Uani 1 1 d . . .
C13 C 0.1603(2) 1.02969(15) 0.41832(15) 0.0186(4) Uani 1 1 d . . .
C14 C 0.2213(2) 0.99683(16) 0.58713(15) 0.0201(4) Uani 1 1 d . . .
C15 C 0.3100(2) 0.92830(16) 0.62398(16) 0.0201(4) Uani 1 1 d . . .
C16 C 0.0935(2) 0.74820(16) 0.66385(16) 0.0214(4) Uani 1 1 d . . .
C17 C -0.0344(2) 0.6664(2) 0.6313(2) 0.0330(5) Uani 1 1 d . . .
C18 C -0.1172(3) 0.6274(2) 0.6982(2) 0.0432(7) Uani 1 1 d . . .
C19 C -0.0749(3) 0.6707(2) 0.7986(2) 0.0430(7) Uani 1 1 d . . .
C20 C 0.0514(3) 0.7524(2) 0.8326(2) 0.0404(6) Uani 1 1 d . . .
C21 C 0.1358(3) 0.79048(19) 0.76600(17) 0.0300(5) Uani 1 1 d . . .
C22 C 0.3191(2) 0.70911(16) 0.59501(15) 0.0204(4) Uani 1 1 d . . .
C23 C 0.2669(2) 0.60186(18) 0.55240(19) 0.0301(5) Uani 1 1 d . . .
C24 C 0.3478(3) 0.53579(19) 0.5696(2) 0.0354(6) Uani 1 1 d . . .
C25 C 0.4823(3) 0.5757(2) 0.6285(2) 0.0446(7) Uani 1 1 d . . .
C26 C 0.5358(3) 0.6814(2) 0.6706(3) 0.0541(8) Uani 1 1 d . . .
C27 C 0.4555(3) 0.7480(2) 0.6545(2) 0.0373(6) Uani 1 1 d . . .
C28 C -0.0801(2) 0.77314(15) 0.42629(15) 0.0215(4) Uani 1 1 d . . .
C29 C 0.3629(2) 0.83282(16) 0.38402(16) 0.0227(4) Uani 1 1 d . . .
C30 C 0.32417(19) 0.92217(16) 0.23354(15) 0.0198(4) Uani 1 1 d . . .
C31 C 0.1592(3) 0.6100(2) 0.0695(2) 0.0376(6) Uani 1 1 d . . .
C32 C 0.3823(3) 0.6175(2) 0.2323(2) 0.0406(6) Uani 1 1 d . . .
C33 C 0.4307(2) 0.77575(16) 0.10616(16) 0.0229(4) Uani 1 1 d . . .
C34 C 0.5649(2) 0.83273(19) 0.16414(19) 0.0328(6) Uani 1 1 d . . .
C35 C 0.6667(3) 0.8970(2) 0.1222(2) 0.0401(6) Uani 1 1 d . . .
C36 C 0.6376(3) 0.9048(2) 0.0220(2) 0.0480(7) Uani 1 1 d . . .
C37 C 0.5068(3) 0.8473(3) -0.0370(3) 0.0550(8) Uani 1 1 d . . .
C38 C 0.4035(3) 0.7824(2) 0.0046(2) 0.0407(6) Uani 1 1 d . . .
N1 N 0.16321(16) 0.96128(12) 0.47825(12) 0.0174(3) Uani 1 1 d . . .
O1 O -0.20139(15) 0.74565(12) 0.42207(13) 0.0324(4) Uani 1 1 d . . .
O2 O 0.46576(15) 0.85502(13) 0.44610(11) 0.0325(4) Uani 1 1 d . . .
O3 O 0.38562(15) 0.99751(11) 0.20587(11) 0.0267(3) Uani 1 1 d . . .
P1 P 0.20224(5) 0.78971(4) 0.57144(4) 0.01744(12) Uani 1 1 d . . .
P2 P 0.29604(6) 0.70411(4) 0.16963(4) 0.02158(13) Uani 1 1 d . . .
S1 S 0.08691(5) 0.66114(4) 0.32374(4) 0.01931(12) Uani 1 1 d . . .
Fe1 Fe 0.09678(3) 0.81051(2) 0.41875(2) 0.01579(8) Uani 1 1 d . . .
Fe2 Fe 0.22884(3) 0.80675(2) 0.27442(2) 0.01608(8) Uani 1 1 d . . .
H2 H -0.155(2) 0.4801(18) 0.2562(17) 0.026(6) Uiso 1 1 d . . .
H3 H -0.362(3) 0.435(2) 0.1311(19) 0.040(7) Uiso 1 1 d . . .
H4 H -0.392(3) 0.567(2) 0.026(2) 0.043(7) Uiso 1 1 d . . .
H5 H -0.227(2) 0.733(2) 0.0537(19) 0.035(7) Uiso 1 1 d . . .
H9 H -0.014(2) 0.8479(18) 0.0465(19) 0.031(6) Uiso 1 1 d . . .
H10 H 0.056(2) 1.0306(18) 0.0837(18) 0.027(6) Uiso 1 1 d . . .
H11 H 0.124(2) 1.1169(18) 0.2496(16) 0.025(6) Uiso 1 1 d . . .
H13 H 0.195(2) 1.1036(17) 0.4430(16) 0.021(6) Uiso 1 1 d . . .
H14A H 0.144(2) 0.9906(16) 0.6203(16) 0.020(5) Uiso 1 1 d . . .
H14B H 0.273(2) 1.0728(16) 0.5995(15) 0.014(5) Uiso 1 1 d . . .
H15A H 0.338(2) 0.9371(17) 0.6955(17) 0.022(6) Uiso 1 1 d . . .
H15B H 0.390(2) 0.9415(17) 0.5942(17) 0.023(6) Uiso 1 1 d . . .
H17 H -0.064(2) 0.6400(19) 0.5662(19) 0.031(7) Uiso 1 1 d . . .
H18 H -0.201(3) 0.572(3) 0.675(2) 0.073(10) Uiso 1 1 d . . .
H19 H -0.130(3) 0.647(2) 0.842(2) 0.054(8) Uiso 1 1 d . . .
H20 H 0.079(3) 0.782(2) 0.901(2) 0.046(8) Uiso 1 1 d . . .
H21 H 0.225(3) 0.8472(19) 0.7910(18) 0.035(7) Uiso 1 1 d . . .
H23 H 0.170(3) 0.5734(19) 0.5122(18) 0.034(7) Uiso 1 1 d . . .
H24 H 0.315(3) 0.461(2) 0.5420(19) 0.041(7) Uiso 1 1 d . . .
H25 H 0.533(3) 0.534(2) 0.637(2) 0.044(8) Uiso 1 1 d . . .
H26 H 0.626(3) 0.709(2) 0.710(2) 0.057(9) Uiso 1 1 d . . .
H27 H 0.492(3) 0.819(2) 0.684(2) 0.053(8) Uiso 1 1 d . . .
H31A H 0.093(3) 0.562(2) 0.105(2) 0.043(7) Uiso 1 1 d . . .
H31B H 0.202(3) 0.573(2) 0.030(2) 0.040(7) Uiso 1 1 d . . .
H31C H 0.108(3) 0.653(2) 0.0332(19) 0.035(7) Uiso 1 1 d . . .
H32A H 0.319(3) 0.577(2) 0.270(2) 0.068(10) Uiso 1 1 d . . .
H32B H 0.468(3) 0.661(2) 0.281(2) 0.057(9) Uiso 1 1 d . . .
H32C H 0.405(3) 0.575(2) 0.183(2) 0.066(10) Uiso 1 1 d . . .
H34 H 0.583(2) 0.8283(18) 0.2323(19) 0.028(6) Uiso 1 1 d . . .
H35 H 0.762(3) 0.937(2) 0.166(2) 0.060(9) Uiso 1 1 d . . .
H36 H 0.704(3) 0.952(2) -0.010(2) 0.063(9) Uiso 1 1 d . . .
H37 H 0.486(4) 0.849(3) -0.101(3) 0.081(12) Uiso 1 1 d . . .
H38 H 0.313(3) 0.746(3) -0.037(2) 0.074(10) Uiso 1 1 d . . .


#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.389(3) . ?
C1 C2 1.390(3) . ?
C1 S1 1.783(2) . ?
C2 C3 1.393(3) . ?
C2 H2 0.96(2) . ?
C3 C4 1.371(4) . ?
C3 H3 0.97(2) . ?
C4 C5 1.388(3) . ?
C4 H4 0.94(3) . ?
C5 C6 1.399(3) . ?
C5 H5 0.97(3) . ?
C6 C8 1.500(3) . ?
C7 C8 1.443(3) . ?
C7 C12 1.457(3) . ?
C7 Fe1 1.930(2) . ?
C7 Fe2 2.0964(19) . ?
C8 C9 1.429(3) . ?
C8 Fe2 2.321(2) . ?
C9 C10 1.375(3) . ?
C9 H9 0.96(2) . ?
C10 C11 1.403(3) . ?
C10 H10 0.91(2) . ?
C11 C12 1.364(3) . ?
C11 H11 0.92(2) . ?
C12 C13 1.444(3) . ?
C13 N1 1.284(3) . ?
C13 H13 0.95(2) . ?
C14 N1 1.471(2) . ?
C14 C15 1.516(3) . ?
C14 H14A 0.96(2) . ?
C14 H14B 0.97(2) . ?
C15 P1 1.8393(19) . ?
C15 H15A 0.95(2) . ?
C15 H15B 0.95(2) . ?
C16 C17 1.388(3) . ?
C16 C21 1.391(3) . ?
C16 P1 1.837(2) . ?
C17 C18 1.383(3) . ?
C17 H17 0.89(2) . ?
C18 C19 1.373(4) . ?
C18 H18 0.92(3) . ?
C19 C20 1.378(4) . ?
C19 H19 0.91(3) . ?
C20 C21 1.386(3) . ?
C20 H20 0.94(3) . ?
C21 H21 0.97(2) . ?
C22 C27 1.387(3) . ?
C22 C23 1.393(3) . ?
C22 P1 1.824(2) . ?
C23 C24 1.375(3) . ?
C23 H23 0.98(2) . ?
C24 C25 1.371(4) . ?
C24 H24 0.96(2) . ?
C25 C26 1.373(4) . ?
C25 H25 0.86(3) . ?
C26 C27 1.376(4) . ?
C26 H26 0.92(3) . ?
C27 H27 0.93(3) . ?
C28 O1 1.160(2) . ?
C28 Fe1 1.734(2) . ?
C29 O2 1.158(2) . ?
C29 Fe2 1.759(2) . ?
C29 Fe1 2.749(2) . ?
C30 O3 1.150(2) . ?
C30 Fe2 1.756(2) . ?
C31 P2 1.822(2) . ?
C31 H31A 1.01(3) . ?
C31 H31B 0.94(3) . ?
C31 H31C 0.99(3) . ?
C32 P2 1.827(3) . ?
C32 H32A 0.97(3) . ?
C32 H32B 0.98(3) . ?
C32 H32C 0.94(3) . ?
C33 C38 1.381(3) . ?
C33 C34 1.392(3) . ?
C33 P2 1.824(2) . ?
C34 C35 1.380(3) . ?
C34 H34 0.93(2) . ?
C35 C36 1.367(4) . ?
C35 H35 1.00(3) . ?
C36 C37 1.373(4) . ?
C36 H36 0.97(3) . ?
C37 C38 1.390(4) . ?
C37 H37 0.87(4) . ?
C38 H38 0.95(3) . ?
N1 Fe1 1.9576(15) . ?
P1 Fe1 2.2465(6) . ?
P2 Fe2 2.2106(6) . ?
S1 Fe1 2.2318(6) . ?
S1 Fe2 2.2856(5) . ?
Fe1 Fe2 2.5729(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
C6 C1 C2 121.7(2) . . ?
C6 C1 S1 118.64(14) . . ?
C2 C1 S1 119.66(18) . . ?
C1 C2 C3 119.3(2) . . ?
C1 C2 H2 118.1(13) . . ?
C3 C2 H2 122.6(13) . . ?
C4 C3 C2 119.7(2) . . ?
C4 C3 H3 124.1(15) . . ?
C2 C3 H3 116.2(16) . . ?
C3 C4 C5 121.0(2) . . ?
C3 C4 H4 122.9(16) . . ?
C5 C4 H4 116.1(16) . . ?
C4 C5 C6 120.4(2) . . ?
C4 C5 H5 120.3(14) . . ?
C6 C5 H5 119.0(13) . . ?
C1 C6 C5 117.92(19) . . ?
C1 C6 C8 121.48(18) . . ?
C5 C6 C8 120.3(2) . . ?
C8 C7 C12 116.05(18) . . ?
C8 C7 Fe1 130.54(14) . . ?
C12 C7 Fe1 113.41(13) . . ?
C8 C7 Fe2 79.61(12) . . ?
C12 C7 Fe2 116.26(12) . . ?
Fe1 C7 Fe2 79.31(7) . . ?
C9 C8 C7 118.11(17) . . ?
C9 C8 C6 118.59(17) . . ?
C7 C8 C6 119.87(18) . . ?
C9 C8 Fe2 116.90(13) . . ?
C7 C8 Fe2 62.68(10) . . ?
C6 C8 Fe2 106.11(13) . . ?
C10 C9 C8 122.77(19) . . ?
C10 C9 H9 119.9(14) . . ?
C8 C9 H9 117.4(14) . . ?
C9 C10 C11 119.7(2) . . ?
C9 C10 H10 119.2(14) . . ?
C11 C10 H10 121.1(14) . . ?
C12 C11 C10 119.67(19) . . ?
C12 C11 H11 121.2(14) . . ?
C10 C11 H11 119.1(14) . . ?
C11 C12 C13 124.66(18) . . ?
C11 C12 C7 123.27(18) . . ?
C13 C12 C7 111.91(17) . . ?
N1 C13 C12 115.24(17) . . ?
N1 C13 H13 121.0(13) . . ?
C12 C13 H13 123.7(13) . . ?
N1 C14 C15 108.08(16) . . ?
N1 C14 H14A 108.6(12) . . ?
C15 C14 H14A 112.0(14) . . ?
N1 C14 H14B 109.6(12) . . ?
C15 C14 H14B 114.0(12) . . ?
H14A C14 H14B 104.4(17) . . ?
C14 C15 P1 106.23(13) . . ?
C14 C15 H15A 114.0(14) . . ?
P1 C15 H15A 111.0(13) . . ?
C14 C15 H15B 109.6(14) . . ?
P1 C15 H15B 105.0(13) . . ?
H15A C15 H15B 110.6(18) . . ?
C17 C16 C21 118.0(2) . . ?
C17 C16 P1 118.38(17) . . ?
C21 C16 P1 123.52(16) . . ?
C18 C17 C16 121.2(2) . . ?
C18 C17 H17 119.6(16) . . ?
C16 C17 H17 119.2(16) . . ?
C19 C18 C17 120.2(2) . . ?
C19 C18 H18 121(2) . . ?
C17 C18 H18 119(2) . . ?
C18 C19 C20 119.7(2) . . ?
C18 C19 H19 120.2(18) . . ?
C20 C19 H19 120.1(17) . . ?
C19 C20 C21 120.3(2) . . ?
C19 C20 H20 119.1(17) . . ?
C21 C20 H20 120.6(17) . . ?
C20 C21 C16 120.7(2) . . ?
C20 C21 H21 119.4(15) . . ?
C16 C21 H21 119.9(15) . . ?
C27 C22 C23 118.3(2) . . ?
C27 C22 P1 123.79(16) . . ?
C23 C22 P1 117.89(15) . . ?
C24 C23 C22 121.0(2) . . ?
C24 C23 H23 120.2(15) . . ?
C22 C23 H23 118.8(15) . . ?
C25 C24 C23 119.9(2) . . ?
C25 C24 H24 117.0(16) . . ?
C23 C24 H24 123.1(16) . . ?
C24 C25 C26 119.9(3) . . ?
C24 C25 H25 118.8(17) . . ?
C26 C25 H25 121.2(17) . . ?
C25 C26 C27 120.7(2) . . ?
C25 C26 H26 120.5(19) . . ?
C27 C26 H26 118.8(19) . . ?
C26 C27 C22 120.3(2) . . ?
C26 C27 H27 120.4(18) . . ?
C22 C27 H27 119.3(18) . . ?
O1 C28 Fe1 173.91(19) . . ?
O2 C29 Fe2 169.11(18) . . ?
O2 C29 Fe1 125.03(15) . . ?
Fe2 C29 Fe1 65.36(6) . . ?
O3 C30 Fe2 179.31(19) . . ?
P2 C31 H31A 105.2(14) . . ?
P2 C31 H31B 108.9(15) . . ?
H31A C31 H31B 113(2) . . ?
P2 C31 H31C 105.5(13) . . ?
H31A C31 H31C 109(2) . . ?
H31B C31 H31C 115(2) . . ?
P2 C32 H32A 108(2) . . ?
P2 C32 H32B 109.2(18) . . ?
H32A C32 H32B 107(2) . . ?
P2 C32 H32C 108(2) . . ?
H32A C32 H32C 113(3) . . ?
H32B C32 H32C 111(3) . . ?
C38 C33 C34 118.1(2) . . ?
C38 C33 P2 123.31(17) . . ?
C34 C33 P2 118.40(17) . . ?
C35 C34 C33 121.0(2) . . ?
C35 C34 H34 120.8(14) . . ?
C33 C34 H34 118.1(14) . . ?
C36 C35 C34 120.3(2) . . ?
C36 C35 H35 121.1(18) . . ?
C34 C35 H35 118.7(18) . . ?
C35 C36 C37 119.6(2) . . ?
C35 C36 H36 123.1(18) . . ?
C37 C36 H36 117.3(18) . . ?
C36 C37 C38 120.6(3) . . ?
C36 C37 H37 122(2) . . ?
C38 C37 H37 118(2) . . ?
C33 C38 C37 120.4(2) . . ?
C33 C38 H38 120(2) . . ?
C37 C38 H38 119(2) . . ?
C13 N1 C14 120.34(16) . . ?
C13 N1 Fe1 117.74(13) . . ?
C14 N1 Fe1 121.86(13) . . ?
C22 P1 C16 98.76(9) . . ?
C22 P1 C15 106.56(9) . . ?
C16 P1 C15 104.18(10) . . ?
C22 P1 Fe1 125.58(7) . . ?
C16 P1 Fe1 119.08(7) . . ?
C15 P1 Fe1 100.59(7) . . ?
C31 P2 C33 105.06(11) . . ?
C31 P2 C32 102.19(15) . . ?
C33 P2 C32 101.85(11) . . ?
C31 P2 Fe2 117.77(9) . . ?
C33 P2 Fe2 114.73(7) . . ?
C32 P2 Fe2 113.33(10) . . ?
C1 S1 Fe1 105.32(7) . . ?
C1 S1 Fe2 100.86(7) . . ?
Fe1 S1 Fe2 69.427(17) . . ?
C28 Fe1 C7 94.64(9) . . ?
C28 Fe1 N1 101.78(8) . . ?
C7 Fe1 N1 81.69(7) . . ?
C28 Fe1 S1 97.17(6) . . ?
C7 Fe1 S1 87.86(6) . . ?
N1 Fe1 S1 158.99(5) . . ?
C28 Fe1 P1 101.79(7) . . ?
C7 Fe1 P1 159.87(5) . . ?
N1 Fe1 P1 83.62(5) . . ?
S1 Fe1 P1 101.40(2) . . ?
C28 Fe1 Fe2 134.77(7) . . ?
C7 Fe1 Fe2 53.19(6) . . ?
N1 Fe1 Fe2 103.24(5) . . ?
S1 Fe1 Fe2 56.272(15) . . ?
P1 Fe1 Fe2 117.908(19) . . ?
C28 Fe1 C29 169.12(8) . . ?
C7 Fe1 C29 84.80(7) . . ?
N1 Fe1 C29 88.90(6) . . ?
S1 Fe1 C29 71.96(4) . . ?
P1 Fe1 C29 81.22(5) . . ?
Fe2 Fe1 C29 38.41(4) . . ?
C30 Fe2 C29 90.61(9) . . ?
C30 Fe2 C7 92.58(8) . . ?
C29 Fe2 C7 112.62(9) . . ?
C30 Fe2 P2 91.69(7) . . ?
C29 Fe2 P2 101.96(7) . . ?
C7 Fe2 P2 145.09(5) . . ?
C30 Fe2 S1 174.80(7) . . ?
C29 Fe2 S1 93.02(7) . . ?
C7 Fe2 S1 82.60(5) . . ?
P2 Fe2 S1 91.19(2) . . ?
C30 Fe2 C8 92.22(8) . . ?
C29 Fe2 C8 150.30(9) . . ?
C7 Fe2 C8 37.71(7) . . ?
P2 Fe2 C8 107.50(5) . . ?
S1 Fe2 C8 82.79(5) . . ?
C30 Fe2 Fe1 123.26(7) . . ?
C29 Fe2 Fe1 76.23(7) . . ?
C7 Fe2 Fe1 47.49(5) . . ?
P2 Fe2 Fe1 144.834(19) . . ?
S1 Fe2 Fe1 54.301(15) . . ?
C8 Fe2 Fe1 77.54(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.3(3) . . . . ?
S1 C1 C2 C3 -178.93(17) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C2 C3 C4 C5 -1.2(4) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
C2 C1 C6 C5 -2.1(3) . . . . ?
S1 C1 C6 C5 178.21(16) . . . . ?
C2 C1 C6 C8 171.85(19) . . . . ?
S1 C1 C6 C8 -7.9(3) . . . . ?
C4 C5 C6 C1 1.2(3) . . . . ?
C4 C5 C6 C8 -172.8(2) . . . . ?
C12 C7 C8 C9 6.7(3) . . . . ?
Fe1 C7 C8 C9 -173.65(15) . . . . ?
Fe2 C7 C8 C9 -107.54(17) . . . . ?
C12 C7 C8 C6 -152.10(18) . . . . ?
Fe1 C7 C8 C6 27.5(3) . . . . ?
Fe2 C7 C8 C6 93.63(17) . . . . ?
C12 C7 C8 Fe2 114.27(16) . . . . ?
Fe1 C7 C8 Fe2 -66.12(15) . . . . ?
C1 C6 C8 C9 161.8(2) . . . . ?
C5 C6 C8 C9 -24.4(3) . . . . ?
C1 C6 C8 C7 -39.5(3) . . . . ?
C5 C6 C8 C7 134.3(2) . . . . ?
C1 C6 C8 Fe2 27.9(2) . . . . ?
C5 C6 C8 Fe2 -158.36(17) . . . . ?
C7 C8 C9 C10 -5.2(3) . . . . ?
C6 C8 C9 C10 153.9(2) . . . . ?
Fe2 C8 C9 C10 -77.0(2) . . . . ?
C8 C9 C10 C11 -0.3(3) . . . . ?
C9 C10 C11 C12 4.0(3) . . . . ?
C10 C11 C12 C13 173.11(19) . . . . ?
C10 C11 C12 C7 -2.1(3) . . . . ?
C8 C7 C12 C11 -3.4(3) . . . . ?
Fe1 C7 C12 C11 176.96(16) . . . . ?
Fe2 C7 C12 C11 87.6(2) . . . . ?
C8 C7 C12 C13 -179.08(17) . . . . ?
Fe1 C7 C12 C13 1.2(2) . . . . ?
Fe2 C7 C12 C13 -88.09(18) . . . . ?
C11 C12 C13 N1 -176.98(19) . . . . ?
C7 C12 C13 N1 -1.3(2) . . . . ?
N1 C14 C15 P1 -47.17(18) . . . . ?
C21 C16 C17 C18 -0.4(4) . . . . ?
P1 C16 C17 C18 176.3(2) . . . . ?
C16 C17 C18 C19 1.1(4) . . . . ?
C17 C18 C19 C20 -0.8(4) . . . . ?
C18 C19 C20 C21 -0.3(4) . . . . ?
C19 C20 C21 C16 1.0(4) . . . . ?
C17 C16 C21 C20 -0.7(4) . . . . ?
P1 C16 C21 C20 -177.17(19) . . . . ?
C27 C22 C23 C24 0.7(4) . . . . ?
P1 C22 C23 C24 -178.0(2) . . . . ?
C22 C23 C24 C25 -0.7(4) . . . . ?
C23 C24 C25 C26 0.3(4) . . . . ?
C24 C25 C26 C27 0.2(5) . . . . ?
C25 C26 C27 C22 -0.2(5) . . . . ?
C23 C22 C27 C26 -0.2(4) . . . . ?
P1 C22 C27 C26 178.4(2) . . . . ?
C38 C33 C34 C35 2.2(4) . . . . ?
P2 C33 C34 C35 -173.44(19) . . . . ?
C33 C34 C35 C36 -0.8(4) . . . . ?
C34 C35 C36 C37 -0.7(4) . . . . ?
C35 C36 C37 C38 0.8(5) . . . . ?
C34 C33 C38 C37 -2.1(4) . . . . ?
P2 C33 C38 C37 173.3(2) . . . . ?
C36 C37 C38 C33 0.7(5) . . . . ?
C12 C13 N1 C14 177.97(17) . . . . ?
C12 C13 N1 Fe1 0.8(2) . . . . ?
C15 C14 N1 C13 -138.39(19) . . . . ?
C15 C14 N1 Fe1 38.6(2) . . . . ?
C27 C22 P1 C16 -99.4(2) . . . . ?
C23 C22 P1 C16 79.26(18) . . . . ?
C27 C22 P1 C15 8.3(2) . . . . ?
C23 C22 P1 C15 -173.02(17) . . . . ?
C27 C22 P1 Fe1 124.99(19) . . . . ?
C23 C22 P1 Fe1 -56.37(19) . . . . ?
C17 C16 P1 C22 -95.02(19) . . . . ?
C21 C16 P1 C22 81.4(2) . . . . ?
C17 C16 P1 C15 155.33(19) . . . . ?
C21 C16 P1 C15 -28.2(2) . . . . ?
C17 C16 P1 Fe1 44.4(2) . . . . ?
C21 C16 P1 Fe1 -139.16(17) . . . . ?
C14 C15 P1 C22 169.55(14) . . . . ?
C14 C15 P1 C16 -86.63(15) . . . . ?
C14 C15 P1 Fe1 37.24(14) . . . . ?
C38 C33 P2 C31 21.5(2) . . . . ?
C34 C33 P2 C31 -163.2(2) . . . . ?
C38 C33 P2 C32 127.7(2) . . . . ?
C34 C33 P2 C32 -56.9(2) . . . . ?
C38 C33 P2 Fe2 -109.5(2) . . . . ?
C34 C33 P2 Fe2 65.92(19) . . . . ?
C6 C1 S1 Fe1 54.85(17) . . . . ?
C2 C1 S1 Fe1 -124.89(16) . . . . ?
C6 C1 S1 Fe2 -16.58(18) . . . . ?
C2 C1 S1 Fe2 163.68(16) . . . . ?
O1 C28 Fe1 C7 38.4(17) . . . . ?
O1 C28 Fe1 N1 120.9(17) . . . . ?
O1 C28 Fe1 S1 -50.0(18) . . . . ?
O1 C28 Fe1 P1 -153.3(17) . . . . ?
O1 C28 Fe1 Fe2 -1.6(18) . . . . ?
O1 C28 Fe1 C29 -48(2) . . . . ?
C8 C7 Fe1 C28 -79.02(19) . . . . ?
C12 C7 Fe1 C28 100.60(14) . . . . ?
Fe2 C7 Fe1 C28 -145.26(7) . . . . ?
C8 C7 Fe1 N1 179.72(19) . . . . ?
C12 C7 Fe1 N1 -0.66(13) . . . . ?
Fe2 C7 Fe1 N1 113.48(6) . . . . ?
C8 C7 Fe1 S1 18.00(17) . . . . ?
C12 C7 Fe1 S1 -162.38(13) . . . . ?
Fe2 C7 Fe1 S1 -48.24(4) . . . . ?
C8 C7 Fe1 P1 136.19(15) . . . . ?
C12 C7 Fe1 P1 -44.2(3) . . . . ?
Fe2 C7 Fe1 P1 69.95(18) . . . . ?
C8 C7 Fe1 Fe2 66.24(17) . . . . ?
C12 C7 Fe1 Fe2 -114.14(14) . . . . ?
C8 C7 Fe1 C29 90.07(18) . . . . ?
C12 C7 Fe1 C29 -90.31(14) . . . . ?
Fe2 C7 Fe1 C29 23.83(6) . . . . ?
C13 N1 Fe1 C28 -93.13(16) . . . . ?
C14 N1 Fe1 C28 89.78(16) . . . . ?
C13 N1 Fe1 C7 -0.09(15) . . . . ?
C14 N1 Fe1 C7 -177.18(16) . . . . ?
C13 N1 Fe1 S1 60.9(2) . . . . ?
C14 N1 Fe1 S1 -116.24(17) . . . . ?
C13 N1 Fe1 P1 166.11(15) . . . . ?
C14 N1 Fe1 P1 -10.98(14) . . . . ?
C13 N1 Fe1 Fe2 48.88(15) . . . . ?
C14 N1 Fe1 Fe2 -128.21(14) . . . . ?
C13 N1 Fe1 C29 84.82(15) . . . . ?
C14 N1 Fe1 C29 -92.27(15) . . . . ?
C1 S1 Fe1 C28 44.23(10) . . . . ?
Fe2 S1 Fe1 C28 140.31(7) . . . . ?
C1 S1 Fe1 C7 -50.18(9) . . . . ?
Fe2 S1 Fe1 C7 45.90(5) . . . . ?
C1 S1 Fe1 N1 -110.12(16) . . . . ?
Fe2 S1 Fe1 N1 -14.04(15) . . . . ?
C1 S1 Fe1 P1 147.85(7) . . . . ?
Fe2 S1 Fe1 P1 -116.07(2) . . . . ?
C1 S1 Fe1 Fe2 -96.08(7) . . . . ?
C1 S1 Fe1 C29 -135.41(9) . . . . ?
Fe2 S1 Fe1 C29 -39.33(5) . . . . ?
C22 P1 Fe1 C28 125.29(10) . . . . ?
C16 P1 Fe1 C28 -2.45(10) . . . . ?
C15 P1 Fe1 C28 -115.35(10) . . . . ?
C22 P1 Fe1 C7 -90.66(19) . . . . ?
C16 P1 Fe1 C7 141.60(18) . . . . ?
C15 P1 Fe1 C7 28.70(19) . . . . ?
C22 P1 Fe1 N1 -133.96(9) . . . . ?
C16 P1 Fe1 N1 98.30(9) . . . . ?
C15 P1 Fe1 N1 -14.60(9) . . . . ?
C22 P1 Fe1 S1 25.38(8) . . . . ?
C16 P1 Fe1 S1 -102.36(8) . . . . ?
C15 P1 Fe1 S1 144.74(7) . . . . ?
C22 P1 Fe1 Fe2 -32.33(8) . . . . ?
C16 P1 Fe1 Fe2 -160.07(8) . . . . ?
C15 P1 Fe1 Fe2 87.03(7) . . . . ?
C22 P1 Fe1 C29 -44.09(9) . . . . ?
C16 P1 Fe1 C29 -171.83(9) . . . . ?
C15 P1 Fe1 C29 75.27(8) . . . . ?
O2 C29 Fe1 C28 -127.6(4) . . . . ?
Fe2 C29 Fe1 C28 56.1(5) . . . . ?
O2 C29 Fe1 C7 144.8(2) . . . . ?
Fe2 C29 Fe1 C7 -31.39(8) . . . . ?
O2 C29 Fe1 N1 63.09(19) . . . . ?
Fe2 C29 Fe1 N1 -113.14(7) . . . . ?
O2 C29 Fe1 S1 -125.72(19) . . . . ?
Fe2 C29 Fe1 S1 58.05(5) . . . . ?
O2 C29 Fe1 P1 -20.62(18) . . . . ?
Fe2 C29 Fe1 P1 163.15(6) . . . . ?
O2 C29 Fe1 Fe2 176.2(2) . . . . ?
O3 C30 Fe2 C29 174(100) . . . . ?
O3 C30 Fe2 C7 -73(17) . . . . ?
O3 C30 Fe2 P2 72(17) . . . . ?
O3 C30 Fe2 S1 -51(17) . . . . ?
O3 C30 Fe2 C8 -35(17) . . . . ?
O3 C30 Fe2 Fe1 -112(17) . . . . ?
O2 C29 Fe2 C30 -39.2(10) . . . . ?
Fe1 C29 Fe2 C30 124.20(7) . . . . ?
O2 C29 Fe2 C7 -132.3(10) . . . . ?
Fe1 C29 Fe2 C7 31.15(7) . . . . ?
O2 C29 Fe2 P2 52.6(10) . . . . ?
Fe1 C29 Fe2 P2 -143.94(2) . . . . ?
O2 C29 Fe2 S1 144.5(10) . . . . ?
Fe1 C29 Fe2 S1 -52.08(2) . . . . ?
O2 C29 Fe2 C8 -134.8(10) . . . . ?
Fe1 C29 Fe2 C8 28.64(16) . . . . ?
O2 C29 Fe2 Fe1 -163.4(10) . . . . ?
C8 C7 Fe2 C30 90.29(12) . . . . ?
C12 C7 Fe2 C30 -23.75(15) . . . . ?
Fe1 C7 Fe2 C30 -134.71(8) . . . . ?
C8 C7 Fe2 C29 -177.97(12) . . . . ?
C12 C7 Fe2 C29 67.99(17) . . . . ?
Fe1 C7 Fe2 C29 -42.97(9) . . . . ?
C8 C7 Fe2 P2 -6.36(16) . . . . ?
C12 C7 Fe2 P2 -120.41(13) . . . . ?
Fe1 C7 Fe2 P2 128.63(7) . . . . ?
C8 C7 Fe2 S1 -87.77(10) . . . . ?
C12 C7 Fe2 S1 158.19(15) . . . . ?
Fe1 C7 Fe2 S1 47.22(4) . . . . ?
C12 C7 Fe2 C8 -114.0(2) . . . . ?
Fe1 C7 Fe2 C8 134.99(13) . . . . ?
C8 C7 Fe2 Fe1 -134.99(13) . . . . ?
C12 C7 Fe2 Fe1 110.96(16) . . . . ?
C31 P2 Fe2 C30 -115.90(13) . . . . ?
C33 P2 Fe2 C30 8.55(10) . . . . ?
C32 P2 Fe2 C30 124.96(12) . . . . ?
C31 P2 Fe2 C29 153.11(13) . . . . ?
C33 P2 Fe2 C29 -82.44(10) . . . . ?
C32 P2 Fe2 C29 33.98(12) . . . . ?
C31 P2 Fe2 C7 -18.97(15) . . . . ?
C33 P2 Fe2 C7 105.48(12) . . . . ?
C32 P2 Fe2 C7 -138.10(14) . . . . ?
C31 P2 Fe2 S1 59.77(12) . . . . ?
C33 P2 Fe2 S1 -175.78(8) . . . . ?
C32 P2 Fe2 S1 -59.36(11) . . . . ?
C31 P2 Fe2 C8 -23.04(13) . . . . ?
C33 P2 Fe2 C8 101.41(10) . . . . ?
C32 P2 Fe2 C8 -142.18(12) . . . . ?
C31 P2 Fe2 Fe1 70.10(12) . . . . ?
C33 P2 Fe2 Fe1 -165.44(8) . . . . ?
C32 P2 Fe2 Fe1 -49.03(11) . . . . ?
C1 S1 Fe2 C30 38.8(7) . . . . ?
Fe1 S1 Fe2 C30 -63.7(7) . . . . ?
C1 S1 Fe2 C29 173.09(10) . . . . ?
Fe1 S1 Fe2 C29 70.65(7) . . . . ?
C1 S1 Fe2 C7 60.66(9) . . . . ?
Fe1 S1 Fe2 C7 -41.78(5) . . . . ?
C1 S1 Fe2 P2 -84.87(7) . . . . ?
Fe1 S1 Fe2 P2 172.69(2) . . . . ?
C1 S1 Fe2 C8 22.62(8) . . . . ?
Fe1 S1 Fe2 C8 -79.82(5) . . . . ?
C1 S1 Fe2 Fe1 102.44(7) . . . . ?
C9 C8 Fe2 C30 18.08(16) . . . . ?
C7 C8 Fe2 C30 -91.34(12) . . . . ?
C6 C8 Fe2 C30 152.91(14) . . . . ?
C9 C8 Fe2 C29 113.2(2) . . . . ?
C7 C8 Fe2 C29 3.8(2) . . . . ?
C6 C8 Fe2 C29 -111.95(18) . . . . ?
C9 C8 Fe2 C7 109.43(19) . . . . ?
C6 C8 Fe2 C7 -115.74(18) . . . . ?
C9 C8 Fe2 P2 -74.39(15) . . . . ?
C7 C8 Fe2 P2 176.19(10) . . . . ?
C6 C8 Fe2 P2 60.44(13) . . . . ?
C9 C8 Fe2 S1 -163.36(15) . . . . ?
C7 C8 Fe2 S1 87.21(11) . . . . ?
C6 C8 Fe2 S1 -28.53(12) . . . . ?
C9 C8 Fe2 Fe1 141.70(16) . . . . ?
C7 C8 Fe2 Fe1 32.27(10) . . . . ?
C6 C8 Fe2 Fe1 -83.47(12) . . . . ?
C28 Fe1 Fe2 C30 111.23(12) . . . . ?
C7 Fe1 Fe2 C30 58.11(10) . . . . ?
N1 Fe1 Fe2 C30 -10.70(9) . . . . ?
S1 Fe1 Fe2 C30 174.43(8) . . . . ?
P1 Fe1 Fe2 C30 -100.43(8) . . . . ?
C29 Fe1 Fe2 C30 -81.52(10) . . . . ?
C28 Fe1 Fe2 C29 -167.25(12) . . . . ?
C7 Fe1 Fe2 C29 139.63(10) . . . . ?
N1 Fe1 Fe2 C29 70.82(9) . . . . ?
S1 Fe1 Fe2 C29 -104.05(7) . . . . ?
P1 Fe1 Fe2 C29 -18.92(7) . . . . ?
C28 Fe1 Fe2 C7 53.13(12) . . . . ?
N1 Fe1 Fe2 C7 -68.81(8) . . . . ?
S1 Fe1 Fe2 C7 116.32(7) . . . . ?
P1 Fe1 Fe2 C7 -158.54(7) . . . . ?
C29 Fe1 Fe2 C7 -139.63(10) . . . . ?
C28 Fe1 Fe2 P2 -75.95(10) . . . . ?
C7 Fe1 Fe2 P2 -129.08(7) . . . . ?
N1 Fe1 Fe2 P2 162.12(6) . . . . ?
S1 Fe1 Fe2 P2 -12.76(4) . . . . ?
P1 Fe1 Fe2 P2 72.38(4) . . . . ?
C29 Fe1 Fe2 P2 91.30(8) . . . . ?
C28 Fe1 Fe2 S1 -63.20(10) . . . . ?
C7 Fe1 Fe2 S1 -116.32(7) . . . . ?
N1 Fe1 Fe2 S1 174.87(5) . . . . ?
P1 Fe1 Fe2 S1 85.14(2) . . . . ?
C29 Fe1 Fe2 S1 104.05(7) . . . . ?
C28 Fe1 Fe2 C8 26.83(11) . . . . ?
C7 Fe1 Fe2 C8 -26.30(8) . . . . ?
N1 Fe1 Fe2 C8 -95.10(7) . . . . ?
S1 Fe1 Fe2 C8 90.03(5) . . . . ?
P1 Fe1 Fe2 C8 175.16(5) . . . . ?
C29 Fe1 Fe2 C8 -165.92(9) . . . . ?

#==============================================================================

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

data_Fe-BPT-NN-P2-7
_database_code_depnum_ccdc_archive 'CCDC 1032853'
_audit_update_record             
;
2014-12-15 deposited with the CCDC.
2015-01-15 downloaded from the CCDC.
;

#==============================================================================

_audit_creation_method           SHELXL-97

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C34 H40 Fe N2 O P2 S, 0.5(C6 H14)'
_chemical_formula_sum            'C37 H47 Fe N2 O P2 S'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_weight         685.62
_chemical_melting_point          ?

#==============================================================================

# CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8200(6)
_cell_length_b                   17.6223(8)
_cell_length_c                   19.9604(12)
_cell_angle_alpha                63.939(8)
_cell_angle_beta                 73.464(10)
_cell_angle_gamma                69.638(10)
_cell_volume                     3458.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    153
_cell_measurement_reflns_used    12826
_cell_measurement_theta_min      4.0144
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       Prism
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1452
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8213
_exptl_absorpt_correction_T_max  0.8755
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

_diffrn_ambient_temperature      153
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710747
_diffrn_radiation_source         'Rotating Anode'

_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_method       'ω or φ'
_diffrn_measurement_device       'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_device_details 'AFC7: Eulerian 3-circle'
_diffrn_detector_area_resol_mean 14.6306
_diffrn_source_power             7.5000
_diffrn_source_voltage           50.0000
_diffrn_source_current           150.0000

_diffrn_reflns_number            32214
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_theta_min         4.01
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measured_fraction_theta_full 0.939
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_reduction_process 'Lp corrections applied'

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -80.0000 - 100.0000
	     Image width: 0.5000
	        Exp time: 3.0000
	   Rotation axis: Phi
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 0.0000
	             XTD: 35.2953
	          2theta: 9.7907
scan:
	Number of images: 100
	           Slice: -30.0000 - 20.0000
	     Image width: 0.5000
	        Exp time: 3.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 0.0000
	             XTD: 35.2953
	          2theta: 9.7907
scan:
	Number of images: 100
	           Slice: -30.0000 - 20.0000
	     Image width: 0.5000
	        Exp time: 3.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 90.0000
	             XTD: 35.2953
	          2theta: 9.7907
scan:
	Number of images: 100
	           Slice: -30.0000 - 20.0000
	     Image width: 0.5000
	        Exp time: 3.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 180.0000
	             XTD: 35.2953
	          2theta: 9.7907
;

#==============================================================================

# REFINEMENT DATA

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

_reflns_number_total             14522
_reflns_number_gt                11571
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0637P)²+4.7586P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14522
_refine_ls_number_parameters     987
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1499
_refine_ls_wR_factor_gt          0.1394
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_refine_diff_density_max         1.026
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.081

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'
P P 0.1023 0.0942 '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'

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3948(3) 0.3974(2) 0.43515(17) 0.0232(6) Uani 1 1 d . . .
C2 C 0.2732(3) 0.4095(2) 0.47231(19) 0.0263(7) Uani 1 1 d . . .
C3 C 0.2310(3) 0.3429(3) 0.5332(2) 0.0315(8) Uani 1 1 d . . .
C4 C 0.3105(3) 0.2606(3) 0.5572(2) 0.0317(8) Uani 1 1 d . . .
C5 C 0.4305(3) 0.2480(2) 0.52252(18) 0.0269(7) Uani 1 1 d . . .
C6 C 0.4789(3) 0.3153(2) 0.46310(16) 0.0213(6) Uani 1 1 d . . .
C7 C 0.6696(3) 0.34803(19) 0.36407(16) 0.0186(6) Uani 1 1 d . . .
C8 C 0.6132(3) 0.2959(2) 0.43472(16) 0.0204(6) Uani 1 1 d . . .
C9 C 0.6892(3) 0.2228(2) 0.48317(18) 0.0261(7) Uani 1 1 d . . .
C10 C 0.8141(3) 0.1956(2) 0.46354(19) 0.0283(7) Uani 1 1 d . . .
C11 C 0.8696(3) 0.2402(2) 0.39339(18) 0.0244(7) Uani 1 1 d . . .
C12 C 0.7973(3) 0.31503(19) 0.34576(16) 0.0195(6) Uani 1 1 d . . .
C13 C 0.8519(3) 0.3679(2) 0.27315(17) 0.0225(6) Uani 1 1 d . . .
C14 C 0.8269(3) 0.5001(2) 0.16211(18) 0.0260(7) Uani 1 1 d . . .
C15 C 0.9395(3) 0.4620(3) 0.1160(2) 0.0321(8) Uani 1 1 d . . .
C16 C 1.1524(4) 0.3990(3) 0.0941(2) 0.0455(10) Uani 1 1 d . . .
H16A H 1.1344 0.3548 0.0844 0.068 Uiso 1 1 calc R . .
H16B H 1.2288 0.3738 0.1151 0.068 Uiso 1 1 calc R . .
H16C H 1.1609 0.4492 0.0466 0.068 Uiso 1 1 calc R . .
C17 C 1.0783(4) 0.4927(3) 0.1632(3) 0.0514(11) Uani 1 1 d . . .
H17A H 1.0104 0.5106 0.1995 0.077 Uiso 1 1 calc R . .
H17B H 1.0864 0.5437 0.1165 0.077 Uiso 1 1 calc R . .
H17C H 1.1542 0.4679 0.1847 0.077 Uiso 1 1 calc R . .
C18 C 0.5741(3) 0.5774(2) 0.22297(18) 0.0277(7) Uani 1 1 d . . .
C19 C 0.4105(3) 0.4980(3) 0.1814(2) 0.0406(9) Uani 1 1 d . . .
H19A H 0.4332 0.5529 0.1483 0.061 Uiso 1 1 calc R . .
H19B H 0.3390 0.5091 0.2186 0.061 Uiso 1 1 calc R . .
H19C H 0.3910 0.4744 0.1511 0.061 Uiso 1 1 calc R . .
C20 C 0.4736(3) 0.3261(3) 0.2861(2) 0.0353(8) Uani 1 1 d . . .
H20A H 0.4144 0.3369 0.3287 0.053 Uiso 1 1 calc R . .
H20B H 0.5392 0.2736 0.3052 0.053 Uiso 1 1 calc R . .
H20C H 0.4326 0.3174 0.2547 0.053 Uiso 1 1 calc R . .
C21 C 0.6423(3) 0.3830(2) 0.15637(19) 0.0279(7) Uani 1 1 d . . .
C22 C 0.7313(3) 0.3046(3) 0.1771(2) 0.0360(8) Uani 1 1 d . . .
C23 C 0.8108(4) 0.2752(3) 0.1216(3) 0.0506(12) Uani 1 1 d . . .
C24 C 0.8031(4) 0.3237(4) 0.0467(3) 0.0505(12) Uani 1 1 d . . .
C25 C 0.7157(4) 0.4015(3) 0.0250(2) 0.0446(10) Uani 1 1 d . . .
C26 C 0.6359(3) 0.4325(3) 0.0796(2) 0.0349(8) Uani 1 1 d . . .
C27 C 0.5683(3) 0.6246(2) 0.36051(19) 0.0284(7) Uani 1 1 d . . .
H27A H 0.5669 0.6670 0.3083 0.043 Uiso 1 1 calc R . .
H27B H 0.6018 0.6440 0.3881 0.043 Uiso 1 1 calc R . .
H27C H 0.4849 0.6203 0.3850 0.043 Uiso 1 1 calc R . .
C28 C 0.6528(3) 0.4513(2) 0.46105(17) 0.0278(7) Uani 1 1 d . . .
H28A H 0.5731 0.4378 0.4799 0.042 Uiso 1 1 calc R . .
H28B H 0.6619 0.4832 0.4881 0.042 Uiso 1 1 calc R . .
H28C H 0.7178 0.3967 0.4693 0.042 Uiso 1 1 calc R . .
C29 C 0.8166(3) 0.5349(2) 0.33802(18) 0.0247(7) Uani 1 1 d . . .
C30 C 0.9123(3) 0.4702(3) 0.3743(2) 0.0338(8) Uani 1 1 d . . .
C31 C 1.0254(3) 0.4852(3) 0.3607(2) 0.0428(10) Uani 1 1 d . . .
C32 C 1.0455(4) 0.5656(3) 0.3102(3) 0.0458(10) Uani 1 1 d . . .
C33 C 0.9531(4) 0.6288(3) 0.2717(2) 0.0427(9) Uani 1 1 d . . .
C34 C 0.8396(3) 0.6137(3) 0.2853(2) 0.0329(8) Uani 1 1 d . . .
C35 C 0.2256(3) 0.0987(2) 0.06879(17) 0.0234(6) Uani 1 1 d . . .
C36 C 0.1487(3) 0.0846(2) 0.0348(2) 0.0298(7) Uani 1 1 d . . .
C37 C 0.0940(3) 0.1510(3) -0.0259(2) 0.0348(8) Uani 1 1 d . . .
C38 C 0.1097(3) 0.2340(3) -0.0518(2) 0.0352(8) Uani 1 1 d . . .
C39 C 0.1858(3) 0.2474(2) -0.0194(2) 0.0296(7) Uani 1 1 d . . .
C40 C 0.2501(3) 0.1812(2) 0.03892(17) 0.0245(7) Uani 1 1 d . . .
C41 C 0.3834(3) 0.15224(19) 0.13458(16) 0.0188(6) Uani 1 1 d . . .
C42 C 0.3392(3) 0.20186(19) 0.06447(16) 0.0213(6) Uani 1 1 d . . .
C43 C 0.3865(3) 0.2734(2) 0.01312(18) 0.0280(7) Uani 1 1 d . . .
C44 C 0.4642(3) 0.3031(2) 0.0299(2) 0.0304(7) Uani 1 1 d . . .
C45 C 0.4987(3) 0.2614(2) 0.10099(19) 0.0276(7) Uani 1 1 d . . .
C46 C 0.4589(3) 0.1871(2) 0.15068(17) 0.0220(6) Uani 1 1 d . . .
C47 C 0.5027(3) 0.1356(2) 0.22240(17) 0.0217(6) Uani 1 1 d . . .
C48 C 0.5197(3) 0.0046(2) 0.33311(19) 0.0273(7) Uani 1 1 d . . .
C49 C 0.6408(3) 0.0116(2) 0.3424(2) 0.0331(8) Uani 1 1 d . . .
C50 C 0.5593(4) 0.0966(3) 0.4217(2) 0.0485(10) Uani 1 1 d . . .
H50A H 0.5594 0.1507 0.4246 0.073 Uiso 1 1 calc R . .
H50B H 0.5918 0.0464 0.4650 0.073 Uiso 1 1 calc R . .
H50C H 0.4755 0.0978 0.4223 0.073 Uiso 1 1 calc R . .
C51 C 0.7587(4) 0.0919(3) 0.3494(3) 0.0537(12) Uani 1 1 d . . .
H51A H 0.7549 0.1447 0.3560 0.081 Uiso 1 1 calc R . .
H51B H 0.8076 0.0926 0.3005 0.081 Uiso 1 1 calc R . .
H51C H 0.7964 0.0401 0.3899 0.081 Uiso 1 1 calc R . .
C52 C 0.3954(3) -0.0767(2) 0.27880(18) 0.0243(6) Uani 1 1 d . . .
C53 C 0.1208(3) -0.0010(3) 0.3351(2) 0.0411(9) Uani 1 1 d . . .
H53A H 0.1174 -0.0349 0.3081 0.062 Uiso 1 1 calc R . .
H53B H 0.0375 0.0273 0.3532 0.062 Uiso 1 1 calc R . .
H53C H 0.1640 -0.0400 0.3782 0.062 Uiso 1 1 calc R . .
C54 C 0.0818(3) 0.1616(2) 0.21606(19) 0.0318(8) Uani 1 1 d . . .
H54A H 0.0728 0.1397 0.1809 0.048 Uiso 1 1 calc R . .
H54B H 0.1042 0.2173 0.1875 0.048 Uiso 1 1 calc R . .
H54C H 0.0044 0.1705 0.2499 0.048 Uiso 1 1 calc R . .
C55 C 0.1990(3) 0.1378(2) 0.33063(19) 0.0308(8) Uani 1 1 d . . .
C56 C 0.2013(3) 0.2253(3) 0.2963(2) 0.0380(9) Uani 1 1 d . . .
C57 C 0.1958(4) 0.2719(3) 0.3388(3) 0.0511(12) Uani 1 1 d . . .
C58 C 0.1912(4) 0.2300(4) 0.4156(3) 0.0577(13) Uani 1 1 d . . .
C59 C 0.1912(5) 0.1444(4) 0.4509(3) 0.0634(16) Uani 1 1 d . . .
C60 C 0.1954(4) 0.0960(3) 0.4088(2) 0.0459(11) Uani 1 1 d . . .
C61 C 0.5695(3) -0.1255(2) 0.1408(2) 0.0305(7) Uani 1 1 d . . .
H61A H 0.5629 -0.1672 0.1933 0.046 Uiso 1 1 calc R . .
H61B H 0.6497 -0.1445 0.1131 0.046 Uiso 1 1 calc R . .
H61C H 0.5053 -0.1227 0.1171 0.046 Uiso 1 1 calc R . .
C62 C 0.5669(3) 0.0486(2) 0.03812(17) 0.0289(7) Uani 1 1 d . . .
H62A H 0.4920 0.0597 0.0196 0.043 Uiso 1 1 calc R . .
H62B H 0.6364 0.0172 0.0114 0.043 Uiso 1 1 calc R . .
H62C H 0.5803 0.1044 0.0291 0.043 Uiso 1 1 calc R . .
C63 C 0.6982(3) -0.0300(2) 0.16171(18) 0.0264(7) Uani 1 1 d . . .
C64 C 0.7567(3) 0.0376(3) 0.1267(2) 0.0369(8) Uani 1 1 d . . .
C65 C 0.8669(4) 0.0273(4) 0.1439(3) 0.0520(12) Uani 1 1 d . . .
C66 C 0.9221(4) -0.0500(4) 0.1968(3) 0.0540(12) Uani 1 1 d . . .
C67 C 0.8645(4) -0.1171(3) 0.2335(3) 0.0500(11) Uani 1 1 d . . .
C68 C 0.7540(3) -0.1069(3) 0.2160(2) 0.0355(8) Uani 1 1 d . . .
C69A C 0.0736(5) 0.7452(4) 0.3985(3) 0.0808(18) Uani 0.60 1 d P A 1
H69A H 0.0655 0.7079 0.4523 0.121 Uiso 0.60 1 calc PR A 1
H69B H 0.0228 0.7348 0.3739 0.121 Uiso 0.60 1 calc PR A 1
H69C H 0.0471 0.8067 0.3926 0.121 Uiso 0.60 1 calc PR A 1
C69B C 0.0736(5) 0.7452(4) 0.3985(3) 0.0808(18) Uani 0.40 1 d P B 2
H69D H 0.0689 0.7236 0.4534 0.121 Uiso 0.40 1 calc PR B 2
H69E H 0.0274 0.7171 0.3868 0.121 Uiso 0.40 1 calc PR B 2
H69F H 0.0390 0.8087 0.3787 0.121 Uiso 0.40 1 calc PR B 2
C70A C 0.2046(5) 0.7241(3) 0.3628(3) 0.0557(12) Uani 0.60 1 d P A 1
H70A H 0.2288 0.6608 0.3729 0.067 Uiso 0.60 1 calc PR A 1
H70B H 0.2527 0.7324 0.3912 0.067 Uiso 0.60 1 calc PR A 1
C70B C 0.2046(5) 0.7241(3) 0.3628(3) 0.0557(12) Uani 0.40 1 d P B 2
H70C H 0.2428 0.6604 0.3792 0.067 Uiso 0.40 1 calc PR B 2
H70D H 0.2545 0.7532 0.3711 0.067 Uiso 0.40 1 calc PR B 2
C71A C 0.2504(7) 0.7709(4) 0.2775(4) 0.0374(15) Uani 0.60 1 d P A 1
H71A H 0.2136 0.8347 0.2624 0.045 Uiso 0.60 1 calc PR A 1
H71B H 0.3402 0.7605 0.2694 0.045 Uiso 0.60 1 calc PR A 1
C71B C 0.1777(10) 0.7670(7) 0.2780(6) 0.040(2) Uani 0.40 1 d P B 2
H71C H 0.1097 0.7486 0.2751 0.048 Uiso 0.40 1 calc PR B 2
H71D H 0.1547 0.8316 0.2603 0.048 Uiso 0.40 1 calc PR B 2
C72A C 0.2173(7) 0.7383(4) 0.2282(4) 0.0363(14) Uani 0.60 1 d P A 1
H72A H 0.1274 0.7506 0.2347 0.044 Uiso 0.60 1 calc PR A 1
H72B H 0.2519 0.6742 0.2443 0.044 Uiso 0.60 1 calc PR A 1
C72B C 0.2942(11) 0.7360(7) 0.2290(5) 0.042(2) Uani 0.40 1 d P B 2
H72C H 0.3150 0.6717 0.2447 0.050 Uiso 0.40 1 calc PR B 2
H72D H 0.3633 0.7519 0.2336 0.050 Uiso 0.40 1 calc PR B 2
C73A C 0.2674(5) 0.7833(3) 0.1445(3) 0.0635(13) Uani 0.60 1 d P A 1
H73A H 0.2416 0.8477 0.1287 0.076 Uiso 0.60 1 calc PR A 1
H73B H 0.3577 0.7641 0.1351 0.076 Uiso 0.60 1 calc PR A 1
C73B C 0.2674(5) 0.7833(3) 0.1445(3) 0.0635(13) Uani 0.40 1 d P B 2
H73C H 0.2153 0.8425 0.1404 0.076 Uiso 0.40 1 calc PR B 2
H73D H 0.3469 0.7918 0.1130 0.076 Uiso 0.40 1 calc PR B 2
C74A C 0.2130(5) 0.7548(4) 0.1040(4) 0.0771(17) Uani 0.60 1 d P A 1
H74A H 0.2403 0.7807 0.0496 0.116 Uiso 0.60 1 calc PR A 1
H74B H 0.1237 0.7739 0.1147 0.116 Uiso 0.60 1 calc PR A 1
H74C H 0.2389 0.6909 0.1211 0.116 Uiso 0.60 1 calc PR A 1
C74B C 0.2130(5) 0.7548(4) 0.1040(4) 0.0771(17) Uani 0.40 1 d P B 2
H74D H 0.2078 0.7982 0.0524 0.116 Uiso 0.40 1 calc PR B 2
H74E H 0.1309 0.7491 0.1305 0.116 Uiso 0.40 1 calc PR B 2
H74F H 0.2642 0.6982 0.1024 0.116 Uiso 0.40 1 calc PR B 2
N1 N 0.7813(2) 0.44106(16) 0.23637(13) 0.0189(5) Uani 1 1 d . . .
N2 N 1.0545(2) 0.4271(2) 0.14691(16) 0.0326(7) Uani 1 1 d . . .
N3 N 0.4765(2) 0.06174(16) 0.26064(13) 0.0194(5) Uani 1 1 d . . .
N4 N 0.6352(3) 0.0893(2) 0.35207(16) 0.0316(6) Uani 1 1 d . . .
O1 O 0.5523(3) 0.64889(17) 0.17988(15) 0.0488(7) Uani 1 1 d . . .
O2 O 0.4051(2) -0.14743(16) 0.32195(14) 0.0375(6) Uani 1 1 d . . .
P1 P 0.53772(7) 0.41931(5) 0.23001(4) 0.02187(17) Uani 1 1 d . . .
P2 P 0.66331(7) 0.51807(5) 0.36079(4) 0.02089(17) Uani 1 1 d . . .
P3 P 0.20126(7) 0.08210(5) 0.27160(4) 0.02232(17) Uani 1 1 d . . .
P4 P 0.55185(7) -0.01721(5) 0.13884(4) 0.02119(17) Uani 1 1 d . . .
S1 S 0.42260(7) 0.49091(5) 0.35717(4) 0.02307(17) Uani 1 1 d . . .
S2 S 0.27948(7) 0.00594(5) 0.14655(4) 0.02369(17) Uani 1 1 d . . .
Fe1 Fe 0.61244(4) 0.46899(3) 0.28899(2) 0.01780(11) Uani 1 1 d . . .
Fe2 Fe 0.38224(4) 0.03171(3) 0.21153(2) 0.01813(11) Uani 1 1 d . . .
H2 H 0.221(3) 0.465(2) 0.4526(18) 0.018(8) Uiso 1 1 d . . .
H3 H 0.147(3) 0.359(2) 0.5517(19) 0.025(9) Uiso 1 1 d . . .
H4 H 0.283(4) 0.218(3) 0.598(2) 0.042(11) Uiso 1 1 d . . .
H5 H 0.489(3) 0.190(2) 0.5349(19) 0.022(8) Uiso 1 1 d . . .
H9 H 0.654(3) 0.197(2) 0.528(2) 0.030(10) Uiso 1 1 d . . .
H10 H 0.862(3) 0.143(3) 0.498(2) 0.039(11) Uiso 1 1 d . . .
H11 H 0.957(4) 0.226(3) 0.374(2) 0.055(13) Uiso 1 1 d . . .
H13 H 0.939(3) 0.349(2) 0.2548(19) 0.024(9) Uiso 1 1 d . . .
H14A H 0.761(4) 0.528(3) 0.125(2) 0.047(11) Uiso 1 1 d . . .
H14B H 0.840(3) 0.549(2) 0.173(2) 0.030(9) Uiso 1 1 d . . .
H15A H 0.926(4) 0.409(3) 0.107(2) 0.046(11) Uiso 1 1 d . . .
H15B H 0.947(3) 0.514(3) 0.061(2) 0.035(10) Uiso 1 1 d . . .
H22 H 0.732(3) 0.265(2) 0.226(2) 0.031(10) Uiso 1 1 d . . .
H23 H 0.859(4) 0.220(3) 0.141(3) 0.058(14) Uiso 1 1 d . . .
H25 H 0.709(3) 0.438(3) -0.036(2) 0.044(11) Uiso 1 1 d . . .
H26 H 0.567(4) 0.498(3) 0.061(3) 0.061(14) Uiso 1 1 d . . .
H30 H 0.904(3) 0.416(3) 0.406(2) 0.038(11) Uiso 1 1 d . . .
H31 H 1.091(4) 0.442(3) 0.388(3) 0.060(14) Uiso 1 1 d . . .
H33 H 0.967(4) 0.681(3) 0.233(2) 0.045(12) Uiso 1 1 d . . .
H34 H 0.780(3) 0.658(2) 0.260(2) 0.026(9) Uiso 1 1 d . . .
H36 H 0.135(3) 0.026(2) 0.0539(19) 0.023(9) Uiso 1 1 d . . .
H37 H 0.047(3) 0.138(2) -0.048(2) 0.033(10) Uiso 1 1 d . . .
H38 H 0.075(4) 0.283(3) -0.094(2) 0.046(12) Uiso 1 1 d . . .
H39 H 0.195(3) 0.298(2) -0.034(2) 0.022(9) Uiso 1 1 d . . .
H43 H 0.366(3) 0.300(2) -0.0374(19) 0.019(8) Uiso 1 1 d . . .
H44 H 0.495(3) 0.348(2) -0.006(2) 0.030(9) Uiso 1 1 d . . .
H45 H 0.553(3) 0.281(2) 0.1130(19) 0.021(8) Uiso 1 1 d . . .
H47 H 0.555(3) 0.152(2) 0.2390(19) 0.021(8) Uiso 1 1 d . . .
H48A H 0.460(3) 0.014(3) 0.377(2) 0.038(11) Uiso 1 1 d . . .
H48B H 0.543(4) -0.060(3) 0.335(3) 0.057(13) Uiso 1 1 d . . .
H49B H 0.711(3) 0.005(3) 0.298(2) 0.036(10) Uiso 1 1 d . . .
H56 H 0.203(5) 0.262(4) 0.242(3) 0.09(2) Uiso 1 1 d . . .
H57 H 0.193(5) 0.347(4) 0.307(3) 0.088(18) Uiso 1 1 d . . .
H58 H 0.184(5) 0.262(4) 0.447(3) 0.078(17) Uiso 1 1 d . . .
H59 H 0.170(5) 0.112(4) 0.501(3) 0.09(2) Uiso 1 1 d . . .
H60 H 0.167(3) 0.043(3) 0.434(2) 0.032(10) Uiso 1 1 d . . .
H64 H 0.719(3) 0.094(2) 0.090(2) 0.029(9) Uiso 1 1 d . . .
H66 H 0.996(5) -0.059(3) 0.209(3) 0.072(16) Uiso 1 1 d . . .
H67 H 0.909(4) -0.174(3) 0.267(2) 0.046(12) Uiso 1 1 d . . .
H68 H 0.717(3) -0.144(2) 0.238(2) 0.020(9) Uiso 1 1 d . . .
H49A H 0.679(5) -0.041(4) 0.387(3) 0.084(17) Uiso 1 1 d . . .
H24 H 0.859(5) 0.299(4) 0.009(3) 0.087(18) Uiso 1 1 d . . .
H65 H 0.908(5) 0.069(4) 0.121(3) 0.082(18) Uiso 1 1 d . . .
H32 H 1.122(5) 0.573(3) 0.303(3) 0.070(15) Uiso 1 1 d . . .


#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.407(4) . ?
C1 C6 1.413(4) . ?
C1 S1 1.754(3) . ?
C2 C3 1.383(5) . ?
C2 H2 0.93(3) . ?
C3 C4 1.384(5) . ?
C3 H3 0.95(4) . ?
C4 C5 1.376(5) . ?
C4 H4 0.91(4) . ?
C5 C6 1.411(4) . ?
C5 H5 0.99(3) . ?
C6 C8 1.496(4) . ?
C7 C12 1.418(4) . ?
C7 C8 1.425(4) . ?
C7 Fe1 2.003(3) . ?
C8 C9 1.413(4) . ?
C9 C10 1.381(5) . ?
C9 H9 0.86(4) . ?
C10 C11 1.370(5) . ?
C10 H10 0.97(4) . ?
C11 C12 1.397(4) . ?
C11 H11 0.98(4) . ?
C12 C13 1.444(4) . ?
C13 N1 1.291(4) . ?
C13 H13 0.97(3) . ?
C14 N1 1.466(4) . ?
C14 C15 1.513(5) . ?
C14 H14A 1.06(4) . ?
C14 H14B 1.04(4) . ?
C15 N2 1.471(4) . ?
C15 H15A 1.10(4) . ?
C15 H15B 1.09(4) . ?
C16 N2 1.437(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N2 1.460(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 O1 1.159(4) . ?
C18 Fe1 1.765(3) . ?
C19 P1 1.823(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 P1 1.815(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.386(5) . ?
C21 C26 1.400(5) . ?
C21 P1 1.828(3) . ?
C22 C23 1.398(6) . ?
C22 H22 0.92(4) . ?
C23 C24 1.368(7) . ?
C23 H23 0.91(5) . ?
C24 C25 1.373(7) . ?
C24 H24 0.99(6) . ?
C25 C26 1.398(5) . ?
C25 H25 1.12(4) . ?
C26 H26 1.12(5) . ?
C27 P2 1.820(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 P2 1.816(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C34 1.388(5) . ?
C29 C30 1.395(5) . ?
C29 P2 1.834(3) . ?
C30 C31 1.381(5) . ?
C30 H30 0.90(4) . ?
C31 C32 1.387(6) . ?
C31 H31 0.97(5) . ?
C32 C33 1.380(6) . ?
C32 H32 0.92(5) . ?
C33 C34 1.386(5) . ?
C33 H33 0.93(4) . ?
C34 H34 0.92(4) . ?
C35 C40 1.410(5) . ?
C35 C36 1.415(4) . ?
C35 S2 1.759(3) . ?
C36 C37 1.389(5) . ?
C36 H36 0.99(4) . ?
C37 C38 1.382(6) . ?
C37 H37 0.93(4) . ?
C38 C39 1.379(5) . ?
C38 H38 0.97(4) . ?
C39 C40 1.409(4) . ?
C39 H39 0.85(4) . ?
C40 C42 1.495(4) . ?
C41 C46 1.413(4) . ?
C41 C42 1.421(4) . ?
C41 Fe2 2.003(3) . ?
C42 C43 1.408(4) . ?
C43 C44 1.376(5) . ?
C43 H43 0.97(3) . ?
C44 C45 1.387(5) . ?
C44 H44 0.91(4) . ?
C45 C46 1.393(4) . ?
C45 H45 0.95(3) . ?
C46 C47 1.447(4) . ?
C47 N3 1.283(4) . ?
C47 H47 0.94(3) . ?
C48 N3 1.466(4) . ?
C48 C49 1.547(5) . ?
C48 H48A 0.99(4) . ?
C48 H48B 1.06(5) . ?
C49 N4 1.441(5) . ?
C49 H49B 1.05(4) . ?
C49 H49A 1.03(6) . ?
C50 N4 1.457(5) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 N4 1.461(5) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 O2 1.150(4) . ?
C52 Fe2 1.771(3) . ?
C53 P3 1.818(4) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 P3 1.826(3) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.392(6) . ?
C55 C60 1.397(5) . ?
C55 P3 1.825(4) . ?
C56 C57 1.395(6) . ?
C56 H56 0.98(6) . ?
C57 C58 1.372(7) . ?
C57 H57 1.18(6) . ?
C58 C59 1.357(8) . ?
C58 H58 0.98(6) . ?
C59 C60 1.420(7) . ?
C59 H59 0.92(6) . ?
C60 H60 0.98(4) . ?
C61 P4 1.829(3) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 P4 1.819(3) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C68 1.393(5) . ?
C63 C64 1.397(5) . ?
C63 P4 1.827(3) . ?
C64 C65 1.373(6) . ?
C64 H64 0.97(4) . ?
C65 C66 1.381(7) . ?
C65 H65 0.90(6) . ?
C66 C67 1.382(7) . ?
C66 H66 0.92(5) . ?
C67 C68 1.379(6) . ?
C67 H67 0.99(4) . ?
C68 H68 0.81(3) . ?
C69A C70A 1.499(7) . ?
C69A H69A 0.9800 . ?
C69A H69B 0.9800 . ?
C69A H69C 0.9800 . ?
C70A C71A 1.556(8) . ?
C70A H70A 0.9900 . ?
C70A H70B 0.9900 . ?
C71A C72A 1.524(9) . ?
C71A H71A 0.9900 . ?
C71A H71B 0.9900 . ?
C71B C72B 1.526(15) . ?
C71B H71C 0.9900 . ?
C71B H71D 0.9900 . ?
C72A C73A 1.540(8) . ?
C72A H72A 0.9900 . ?
C72A H72B 0.9900 . ?
C72B H72C 0.9900 . ?
C72B H72D 0.9900 . ?
C73A C74A 1.483(7) . ?
C73A H73A 0.9900 . ?
C73A H73B 0.9900 . ?
C74A H74A 0.9800 . ?
C74A H74B 0.9800 . ?
C74A H74C 0.9800 . ?
N1 Fe1 1.976(2) . ?
N3 Fe2 1.993(2) . ?
P1 Fe1 2.2289(9) . ?
P2 Fe1 2.2595(9) . ?
P3 Fe2 2.2261(9) . ?
P4 Fe2 2.2601(9) . ?
S1 Fe1 2.2710(9) . ?
S2 Fe2 2.2720(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 119.0(3) . . ?
C2 C1 S1 113.3(2) . . ?
C6 C1 S1 127.7(2) . . ?
C3 C2 C1 122.5(3) . . ?
C3 C2 H2 121(2) . . ?
C1 C2 H2 116(2) . . ?
C2 C3 C4 118.7(3) . . ?
C2 C3 H3 114(2) . . ?
C4 C3 H3 127(2) . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4 122(3) . . ?
C3 C4 H4 118(3) . . ?
C4 C5 C6 123.5(3) . . ?
C4 C5 H5 123(2) . . ?
C6 C5 H5 114(2) . . ?
C5 C6 C1 116.4(3) . . ?
C5 C6 C8 118.8(3) . . ?
C1 C6 C8 124.8(3) . . ?
C12 C7 C8 115.6(3) . . ?
C12 C7 Fe1 110.4(2) . . ?
C8 C7 Fe1 133.4(2) . . ?
C9 C8 C7 118.1(3) . . ?
C9 C8 C6 117.3(3) . . ?
C7 C8 C6 124.6(3) . . ?
C10 C9 C8 123.5(3) . . ?
C10 C9 H9 120(2) . . ?
C8 C9 H9 116(2) . . ?
C11 C10 C9 119.5(3) . . ?
C11 C10 H10 120(2) . . ?
C9 C10 H10 120(2) . . ?
C10 C11 C12 118.0(3) . . ?
C10 C11 H11 126(3) . . ?
C12 C11 H11 116(3) . . ?
C11 C12 C7 124.9(3) . . ?
C11 C12 C13 120.5(3) . . ?
C7 C12 C13 114.6(3) . . ?
N1 C13 C12 116.5(3) . . ?
N1 C13 H13 123(2) . . ?
C12 C13 H13 120(2) . . ?
N1 C14 C15 118.3(3) . . ?
N1 C14 H14A 111(2) . . ?
C15 C14 H14A 102(2) . . ?
N1 C14 H14B 104(2) . . ?
C15 C14 H14B 111.5(19) . . ?
H14A C14 H14B 110(3) . . ?
N2 C15 C14 116.6(3) . . ?
N2 C15 H15A 107(2) . . ?
C14 C15 H15A 111(2) . . ?
N2 C15 H15B 111.0(19) . . ?
C14 C15 H15B 106(2) . . ?
H15A C15 H15B 106(3) . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C18 Fe1 177.8(3) . . ?
P1 C19 H19A 109.5 . . ?
P1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
P1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
P1 C20 H20A 109.5 . . ?
P1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
P1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 119.1(3) . . ?
C22 C21 P1 119.0(3) . . ?
C26 C21 P1 121.9(3) . . ?
C21 C22 C23 119.7(4) . . ?
C21 C22 H22 123(2) . . ?
C23 C22 H22 117(2) . . ?
C24 C23 C22 120.7(4) . . ?
C24 C23 H23 126(3) . . ?
C22 C23 H23 113(3) . . ?
C23 C24 C25 120.4(4) . . ?
C23 C24 H24 118(3) . . ?
C25 C24 H24 122(3) . . ?
C24 C25 C26 119.8(4) . . ?
C24 C25 H25 119(2) . . ?
C26 C25 H25 121(2) . . ?
C25 C26 C21 120.2(4) . . ?
C25 C26 H26 119(2) . . ?
C21 C26 H26 120(2) . . ?
P2 C27 H27A 109.5 . . ?
P2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
P2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
P2 C28 H28A 109.5 . . ?
P2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
P2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C29 C30 118.1(3) . . ?
C34 C29 P2 120.6(3) . . ?
C30 C29 P2 121.3(3) . . ?
C31 C30 C29 121.1(4) . . ?
C31 C30 H30 117(2) . . ?
C29 C30 H30 122(2) . . ?
C30 C31 C32 120.1(4) . . ?
C30 C31 H31 122(3) . . ?
C32 C31 H31 118(3) . . ?
C33 C32 C31 119.3(4) . . ?
C33 C32 H32 123(3) . . ?
C31 C32 H32 117(3) . . ?
C32 C33 C34 120.6(4) . . ?
C32 C33 H33 121(2) . . ?
C34 C33 H33 119(3) . . ?
C33 C34 C29 120.7(4) . . ?
C33 C34 H34 118(2) . . ?
C29 C34 H34 121(2) . . ?
C40 C35 C36 119.2(3) . . ?
C40 C35 S2 127.8(2) . . ?
C36 C35 S2 113.0(3) . . ?
C37 C36 C35 121.6(4) . . ?
C37 C36 H36 118.9(19) . . ?
C35 C36 H36 119.5(19) . . ?
C38 C37 C36 119.6(3) . . ?
C38 C37 H37 122(2) . . ?
C36 C37 H37 119(2) . . ?
C39 C38 C37 118.7(3) . . ?
C39 C38 H38 118(3) . . ?
C37 C38 H38 123(3) . . ?
C38 C39 C40 124.0(4) . . ?
C38 C39 H39 120(2) . . ?
C40 C39 H39 116(2) . . ?
C39 C40 C35 116.5(3) . . ?
C39 C40 C42 119.0(3) . . ?
C35 C40 C42 124.5(3) . . ?
C46 C41 C42 115.9(3) . . ?
C46 C41 Fe2 110.3(2) . . ?
C42 C41 Fe2 133.1(2) . . ?
C43 C42 C41 118.2(3) . . ?
C43 C42 C40 116.8(3) . . ?
C41 C42 C40 124.9(3) . . ?
C44 C43 C42 123.5(3) . . ?
C44 C43 H43 119.8(19) . . ?
C42 C43 H43 116.6(19) . . ?
C43 C44 C45 119.2(3) . . ?
C43 C44 H44 119(2) . . ?
C45 C44 H44 121(2) . . ?
C44 C45 C46 117.8(3) . . ?
C44 C45 H45 120(2) . . ?
C46 C45 H45 122(2) . . ?
C45 C46 C41 124.7(3) . . ?
C45 C46 C47 120.1(3) . . ?
C41 C46 C47 115.0(3) . . ?
N3 C47 C46 116.9(3) . . ?
N3 C47 H47 120(2) . . ?
C46 C47 H47 123(2) . . ?
N3 C48 C49 116.4(3) . . ?
N3 C48 H48A 113(2) . . ?
C49 C48 H48A 105(2) . . ?
N3 C48 H48B 106(2) . . ?
C49 C48 H48B 103(2) . . ?
H48A C48 H48B 114(3) . . ?
N4 C49 C48 116.2(3) . . ?
N4 C49 H49B 108(2) . . ?
C48 C49 H49B 112(2) . . ?
N4 C49 H49A 107(3) . . ?
C48 C49 H49A 112(3) . . ?
H49B C49 H49A 99(4) . . ?
N4 C50 H50A 109.5 . . ?
N4 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N4 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N4 C51 H51A 109.5 . . ?
N4 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N4 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O2 C52 Fe2 179.2(3) . . ?
P3 C53 H53A 109.5 . . ?
P3 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
P3 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
P3 C54 H54A 109.5 . . ?
P3 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
P3 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C60 118.8(4) . . ?
C56 C55 P3 118.6(3) . . ?
C60 C55 P3 122.6(3) . . ?
C55 C56 C57 121.1(4) . . ?
C55 C56 H56 126(4) . . ?
C57 C56 H56 112(4) . . ?
C58 C57 C56 119.2(5) . . ?
C58 C57 H57 122(3) . . ?
C56 C57 H57 119(3) . . ?
C59 C58 C57 121.4(4) . . ?
C59 C58 H58 118(3) . . ?
C57 C58 H58 121(3) . . ?
C58 C59 C60 120.3(5) . . ?
C58 C59 H59 130(4) . . ?
C60 C59 H59 108(4) . . ?
C55 C60 C59 119.1(5) . . ?
C55 C60 H60 118(2) . . ?
C59 C60 H60 119(2) . . ?
P4 C61 H61A 109.5 . . ?
P4 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
P4 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
P4 C62 H62A 109.5 . . ?
P4 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
P4 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C68 C63 C64 117.7(3) . . ?
C68 C63 P4 121.1(3) . . ?
C64 C63 P4 121.2(3) . . ?
C65 C64 C63 120.9(4) . . ?
C65 C64 H64 119(2) . . ?
C63 C64 H64 120(2) . . ?
C64 C65 C66 120.6(5) . . ?
C64 C65 H65 123(4) . . ?
C66 C65 H65 117(4) . . ?
C65 C66 C67 119.5(4) . . ?
C65 C66 H66 123(3) . . ?
C67 C66 H66 118(3) . . ?
C68 C67 C66 119.8(4) . . ?
C68 C67 H67 121(3) . . ?
C66 C67 H67 119(2) . . ?
C67 C68 C63 121.4(4) . . ?
C67 C68 H68 122(3) . . ?
C63 C68 H68 117(2) . . ?
C70A C69A H69A 109.5 . . ?
C70A C69A H69B 109.5 . . ?
H69A C69A H69B 109.5 . . ?
C70A C69A H69C 109.5 . . ?
H69A C69A H69C 109.5 . . ?
H69B C69A H69C 109.5 . . ?
C69A C70A C71A 123.2(5) . . ?
C69A C70A H70A 106.5 . . ?
C71A C70A H70A 106.5 . . ?
C69A C70A H70B 106.5 . . ?
C71A C70A H70B 106.5 . . ?
H70A C70A H70B 106.5 . . ?
C72A C71A C70A 111.8(5) . . ?
C72A C71A H71A 109.3 . . ?
C70A C71A H71A 109.3 . . ?
C72A C71A H71B 109.3 . . ?
C70A C71A H71B 109.3 . . ?
H71A C71A H71B 107.9 . . ?
C72B C71B H71C 110.2 . . ?
C72B C71B H71D 110.2 . . ?
H71C C71B H71D 108.5 . . ?
C71A C72A C73A 110.7(5) . . ?
C71A C72A H72A 109.5 . . ?
C73A C72A H72A 109.5 . . ?
C71A C72A H72B 109.5 . . ?
C73A C72A H72B 109.5 . . ?
H72A C72A H72B 108.1 . . ?
C71B C72B H72C 110.4 . . ?
C71B C72B H72D 110.4 . . ?
H72C C72B H72D 108.6 . . ?
C74A C73A C72A 103.9(5) . . ?
C74A C73A H73A 111.0 . . ?
C72A C73A H73A 111.0 . . ?
C74A C73A H73B 111.0 . . ?
C72A C73A H73B 111.0 . . ?
H73A C73A H73B 109.0 . . ?
C73A C74A H74A 109.5 . . ?
C73A C74A H74B 109.5 . . ?
H74A C74A H74B 109.5 . . ?
C73A C74A H74C 109.5 . . ?
H74A C74A H74C 109.5 . . ?
H74B C74A H74C 109.5 . . ?
C13 N1 C14 121.3(3) . . ?
C13 N1 Fe1 115.4(2) . . ?
C14 N1 Fe1 123.3(2) . . ?
C16 N2 C17 111.1(3) . . ?
C16 N2 C15 109.1(3) . . ?
C17 N2 C15 110.7(3) . . ?
C47 N3 C48 120.4(3) . . ?
C47 N3 Fe2 114.9(2) . . ?
C48 N3 Fe2 124.6(2) . . ?
C49 N4 C50 113.8(3) . . ?
C49 N4 C51 109.5(3) . . ?
C50 N4 C51 109.5(3) . . ?
C20 P1 C19 100.80(19) . . ?
C20 P1 C21 100.64(16) . . ?
C19 P1 C21 102.56(17) . . ?
C20 P1 Fe1 118.28(12) . . ?
C19 P1 Fe1 114.59(14) . . ?
C21 P1 Fe1 117.32(11) . . ?
C28 P2 C27 102.04(16) . . ?
C28 P2 C29 102.04(15) . . ?
C27 P2 C29 101.09(15) . . ?
C28 P2 Fe1 116.07(11) . . ?
C27 P2 Fe1 114.66(11) . . ?
C29 P2 Fe1 118.48(10) . . ?
C53 P3 C55 103.39(18) . . ?
C53 P3 C54 99.94(18) . . ?
C55 P3 C54 100.50(16) . . ?
C53 P3 Fe2 114.48(13) . . ?
C55 P3 Fe2 117.11(11) . . ?
C54 P3 Fe2 118.74(11) . . ?
C62 P4 C63 102.56(16) . . ?
C62 P4 C61 102.18(16) . . ?
C63 P4 C61 102.02(15) . . ?
C62 P4 Fe2 116.43(11) . . ?
C63 P4 Fe2 116.47(10) . . ?
C61 P4 Fe2 115.03(12) . . ?
C1 S1 Fe1 113.99(11) . . ?
C35 S2 Fe2 113.65(11) . . ?
C18 Fe1 N1 94.38(13) . . ?
C18 Fe1 C7 174.90(14) . . ?
N1 Fe1 C7 82.20(11) . . ?
C18 Fe1 P1 92.43(11) . . ?
N1 Fe1 P1 93.88(8) . . ?
C7 Fe1 P1 91.58(9) . . ?
C18 Fe1 P2 89.36(11) . . ?
N1 Fe1 P2 93.96(7) . . ?
C7 Fe1 P2 87.12(9) . . ?
P1 Fe1 P2 171.80(3) . . ?
C18 Fe1 S1 90.08(11) . . ?
N1 Fe1 S1 175.47(8) . . ?
C7 Fe1 S1 93.29(9) . . ?
P1 Fe1 S1 86.68(3) . . ?
P2 Fe1 S1 85.32(3) . . ?
C52 Fe2 N3 94.48(12) . . ?
C52 Fe2 C41 174.94(13) . . ?
N3 Fe2 C41 82.32(11) . . ?
C52 Fe2 P3 92.85(10) . . ?
N3 Fe2 P3 94.45(7) . . ?
C41 Fe2 P3 91.31(8) . . ?
C52 Fe2 P4 89.39(10) . . ?
N3 Fe2 P4 92.78(7) . . ?
C41 Fe2 P4 86.86(8) . . ?
P3 Fe2 P4 172.24(3) . . ?
C52 Fe2 S2 89.71(10) . . ?
N3 Fe2 S2 175.34(8) . . ?
C41 Fe2 S2 93.35(9) . . ?
P3 Fe2 S2 87.36(3) . . ?
P4 Fe2 S2 85.21(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
C6 C1 C2 C3 -3.2(5) . . . . ?
S1 C1 C2 C3 177.3(3) . . . . ?
C1 C2 C3 C4 -1.8(5) . . . . ?
C2 C3 C4 C5 3.2(5) . . . . ?
C3 C4 C5 C6 0.4(5) . . . . ?
C4 C5 C6 C1 -5.3(5) . . . . ?
C4 C5 C6 C8 174.3(3) . . . . ?
C2 C1 C6 C5 6.4(4) . . . . ?
S1 C1 C6 C5 -174.1(2) . . . . ?
C2 C1 C6 C8 -173.1(3) . . . . ?
S1 C1 C6 C8 6.4(5) . . . . ?
C12 C7 C8 C9 6.9(4) . . . . ?
Fe1 C7 C8 C9 -162.7(2) . . . . ?
C12 C7 C8 C6 -176.1(3) . . . . ?
Fe1 C7 C8 C6 14.4(5) . . . . ?
C5 C6 C8 C9 -20.3(4) . . . . ?
C1 C6 C8 C9 159.1(3) . . . . ?
C5 C6 C8 C7 162.6(3) . . . . ?
C1 C6 C8 C7 -17.9(5) . . . . ?
C7 C8 C9 C10 -4.8(5) . . . . ?
C6 C8 C9 C10 177.9(3) . . . . ?
C8 C9 C10 C11 -0.6(5) . . . . ?
C9 C10 C11 C12 3.5(5) . . . . ?
C10 C11 C12 C7 -1.0(5) . . . . ?
C10 C11 C12 C13 175.9(3) . . . . ?
C8 C7 C12 C11 -4.3(5) . . . . ?
Fe1 C7 C12 C11 167.7(3) . . . . ?
C8 C7 C12 C13 178.6(3) . . . . ?
Fe1 C7 C12 C13 -9.4(3) . . . . ?
C11 C12 C13 N1 -172.4(3) . . . . ?
C7 C12 C13 N1 4.8(4) . . . . ?
N1 C14 C15 N2 -65.7(4) . . . . ?
C26 C21 C22 C23 -1.7(5) . . . . ?
P1 C21 C22 C23 179.0(3) . . . . ?
C21 C22 C23 C24 1.1(6) . . . . ?
C22 C23 C24 C25 -1.0(7) . . . . ?
C23 C24 C25 C26 1.6(6) . . . . ?
C24 C25 C26 C21 -2.2(6) . . . . ?
C22 C21 C26 C25 2.2(5) . . . . ?
P1 C21 C26 C25 -178.4(3) . . . . ?
C34 C29 C30 C31 2.6(5) . . . . ?
P2 C29 C30 C31 -175.6(3) . . . . ?
C29 C30 C31 C32 0.0(6) . . . . ?
C30 C31 C32 C33 -2.7(6) . . . . ?
C31 C32 C33 C34 2.7(6) . . . . ?
C32 C33 C34 C29 0.0(6) . . . . ?
C30 C29 C34 C33 -2.6(5) . . . . ?
P2 C29 C34 C33 175.7(3) . . . . ?
C40 C35 C36 C37 -1.9(5) . . . . ?
S2 C35 C36 C37 177.9(3) . . . . ?
C35 C36 C37 C38 -3.2(5) . . . . ?
C36 C37 C38 C39 3.9(5) . . . . ?
C37 C38 C39 C40 0.4(6) . . . . ?
C38 C39 C40 C35 -5.3(5) . . . . ?
C38 C39 C40 C42 174.2(3) . . . . ?
C36 C35 C40 C39 5.8(4) . . . . ?
S2 C35 C40 C39 -173.9(2) . . . . ?
C36 C35 C40 C42 -173.6(3) . . . . ?
S2 C35 C40 C42 6.7(5) . . . . ?
C46 C41 C42 C43 8.6(4) . . . . ?
Fe2 C41 C42 C43 -160.7(2) . . . . ?
C46 C41 C42 C40 -174.7(3) . . . . ?
Fe2 C41 C42 C40 16.0(4) . . . . ?
C39 C40 C42 C43 -22.2(4) . . . . ?
C35 C40 C42 C43 157.1(3) . . . . ?
C39 C40 C42 C41 161.0(3) . . . . ?
C35 C40 C42 C41 -19.6(5) . . . . ?
C41 C42 C43 C44 -6.5(5) . . . . ?
C40 C42 C43 C44 176.5(3) . . . . ?
C42 C43 C44 C45 -0.2(5) . . . . ?
C43 C44 C45 C46 4.2(5) . . . . ?
C44 C45 C46 C41 -1.6(5) . . . . ?
C44 C45 C46 C47 173.3(3) . . . . ?
C42 C41 C46 C45 -4.9(4) . . . . ?
Fe2 C41 C46 C45 166.8(3) . . . . ?
C42 C41 C46 C47 179.9(3) . . . . ?
Fe2 C41 C46 C47 -8.4(3) . . . . ?
C45 C46 C47 N3 -170.4(3) . . . . ?
C41 C46 C47 N3 5.0(4) . . . . ?
N3 C48 C49 N4 73.0(4) . . . . ?
C60 C55 C56 C57 -2.2(5) . . . . ?
P3 C55 C56 C57 177.9(3) . . . . ?
C55 C56 C57 C58 1.7(6) . . . . ?
C56 C57 C58 C59 -0.4(7) . . . . ?
C57 C58 C59 C60 -0.3(7) . . . . ?
C56 C55 C60 C59 1.5(6) . . . . ?
P3 C55 C60 C59 -178.6(3) . . . . ?
C58 C59 C60 C55 -0.3(7) . . . . ?
C68 C63 C64 C65 1.7(5) . . . . ?
P4 C63 C64 C65 -179.7(3) . . . . ?
C63 C64 C65 C66 -0.5(6) . . . . ?
C64 C65 C66 C67 -1.1(7) . . . . ?
C65 C66 C67 C68 1.3(7) . . . . ?
C66 C67 C68 C63 0.0(6) . . . . ?
C64 C63 C68 C67 -1.5(5) . . . . ?
P4 C63 C68 C67 179.9(3) . . . . ?
C69A C70A C71A C72A -76.1(8) . . . . ?
C70A C71A C72A C73A -178.1(5) . . . . ?
C71A C72A C73A C74A -172.1(6) . . . . ?
C12 C13 N1 C14 179.9(3) . . . . ?
C12 C13 N1 Fe1 2.5(4) . . . . ?
C15 C14 N1 C13 22.9(4) . . . . ?
C15 C14 N1 Fe1 -159.9(2) . . . . ?
C14 C15 N2 C16 -176.4(3) . . . . ?
C14 C15 N2 C17 -53.8(4) . . . . ?
C46 C47 N3 C48 178.6(3) . . . . ?
C46 C47 N3 Fe2 1.2(3) . . . . ?
C49 C48 N3 C47 -29.0(4) . . . . ?
C49 C48 N3 Fe2 148.2(2) . . . . ?
C48 C49 N4 C50 65.0(4) . . . . ?
C48 C49 N4 C51 -172.1(3) . . . . ?
C22 C21 P1 C20 -56.5(3) . . . . ?
C26 C21 P1 C20 124.2(3) . . . . ?
C22 C21 P1 C19 -160.2(3) . . . . ?
C26 C21 P1 C19 20.4(3) . . . . ?
C22 C21 P1 Fe1 73.3(3) . . . . ?
C26 C21 P1 Fe1 -106.1(3) . . . . ?
C34 C29 P2 C28 -144.1(3) . . . . ?
C30 C29 P2 C28 34.1(3) . . . . ?
C34 C29 P2 C27 -39.1(3) . . . . ?
C30 C29 P2 C27 139.1(3) . . . . ?
C34 C29 P2 Fe1 87.0(3) . . . . ?
C30 C29 P2 Fe1 -94.7(3) . . . . ?
C56 C55 P3 C53 -151.5(3) . . . . ?
C60 C55 P3 C53 28.7(3) . . . . ?
C56 C55 P3 C54 -48.5(3) . . . . ?
C60 C55 P3 C54 131.6(3) . . . . ?
C56 C55 P3 Fe2 81.6(3) . . . . ?
C60 C55 P3 Fe2 -98.3(3) . . . . ?
C68 C63 P4 C62 -145.3(3) . . . . ?
C64 C63 P4 C62 36.2(3) . . . . ?
C68 C63 P4 C61 -39.7(3) . . . . ?
C64 C63 P4 C61 141.8(3) . . . . ?
C68 C63 P4 Fe2 86.4(3) . . . . ?
C64 C63 P4 Fe2 -92.1(3) . . . . ?
C2 C1 S1 Fe1 -173.9(2) . . . . ?
C6 C1 S1 Fe1 6.5(3) . . . . ?
C40 C35 S2 Fe2 7.4(3) . . . . ?
C36 C35 S2 Fe2 -172.4(2) . . . . ?
O1 C18 Fe1 N1 -51(8) . . . . ?
O1 C18 Fe1 C7 -3(9) . . . . ?
O1 C18 Fe1 P1 -145(8) . . . . ?
O1 C18 Fe1 P2 43(8) . . . . ?
O1 C18 Fe1 S1 128(8) . . . . ?
C13 N1 Fe1 C18 170.0(2) . . . . ?
C14 N1 Fe1 C18 -7.3(3) . . . . ?
C13 N1 Fe1 C7 -6.2(2) . . . . ?
C14 N1 Fe1 C7 176.5(3) . . . . ?
C13 N1 Fe1 P1 -97.3(2) . . . . ?
C14 N1 Fe1 P1 85.4(2) . . . . ?
C13 N1 Fe1 P2 80.3(2) . . . . ?
C14 N1 Fe1 P2 -97.0(2) . . . . ?
C13 N1 Fe1 S1 -0.3(11) . . . . ?
C14 N1 Fe1 S1 -178(33) . . . . ?
C12 C7 Fe1 C18 -39.9(16) . . . . ?
C8 C7 Fe1 C18 130.1(14) . . . . ?
C12 C7 Fe1 N1 8.3(2) . . . . ?
C8 C7 Fe1 N1 178.3(3) . . . . ?
C12 C7 Fe1 P1 102.0(2) . . . . ?
C8 C7 Fe1 P1 -88.0(3) . . . . ?
C12 C7 Fe1 P2 -86.1(2) . . . . ?
C8 C7 Fe1 P2 83.9(3) . . . . ?
C12 C7 Fe1 S1 -171.2(2) . . . . ?
C8 C7 Fe1 S1 -1.2(3) . . . . ?
C20 P1 Fe1 C18 -149.12(18) . . . . ?
C19 P1 Fe1 C18 -30.42(19) . . . . ?
C21 P1 Fe1 C18 89.96(17) . . . . ?
C20 P1 Fe1 N1 116.32(16) . . . . ?
C19 P1 Fe1 N1 -124.98(17) . . . . ?
C21 P1 Fe1 N1 -4.60(15) . . . . ?
C20 P1 Fe1 C7 34.03(17) . . . . ?
C19 P1 Fe1 C7 152.73(17) . . . . ?
C21 P1 Fe1 C7 -86.90(15) . . . . ?
C20 P1 Fe1 P2 -46.7(3) . . . . ?
C19 P1 Fe1 P2 72.0(3) . . . . ?
C21 P1 Fe1 P2 -167.6(3) . . . . ?
C20 P1 Fe1 S1 -59.18(15) . . . . ?
C19 P1 Fe1 S1 59.52(15) . . . . ?
C21 P1 Fe1 S1 179.90(13) . . . . ?
C28 P2 Fe1 C18 154.25(16) . . . . ?
C27 P2 Fe1 C18 35.56(16) . . . . ?
C29 P2 Fe1 C18 -83.77(16) . . . . ?
C28 P2 Fe1 N1 -111.40(14) . . . . ?
C27 P2 Fe1 N1 129.91(14) . . . . ?
C29 P2 Fe1 N1 10.58(14) . . . . ?
C28 P2 Fe1 C7 -29.43(15) . . . . ?
C27 P2 Fe1 C7 -148.11(15) . . . . ?
C29 P2 Fe1 C7 92.55(15) . . . . ?
C28 P2 Fe1 P1 51.6(3) . . . . ?
C27 P2 Fe1 P1 -67.1(3) . . . . ?
C29 P2 Fe1 P1 173.6(2) . . . . ?
C28 P2 Fe1 S1 64.12(13) . . . . ?
C27 P2 Fe1 S1 -54.57(13) . . . . ?
C29 P2 Fe1 S1 -173.91(12) . . . . ?
C1 S1 Fe1 C18 176.18(16) . . . . ?
C1 S1 Fe1 N1 -13.5(10) . . . . ?
C1 S1 Fe1 C7 -7.64(14) . . . . ?
C1 S1 Fe1 P1 83.75(12) . . . . ?
C1 S1 Fe1 P2 -94.47(12) . . . . ?
O2 C52 Fe2 N3 -92(25) . . . . ?
O2 C52 Fe2 C41 -41(26) . . . . ?
O2 C52 Fe2 P3 174(100) . . . . ?
O2 C52 Fe2 P4 1(25) . . . . ?
O2 C52 Fe2 S2 86(25) . . . . ?
C47 N3 Fe2 C52 171.4(2) . . . . ?
C48 N3 Fe2 C52 -5.9(3) . . . . ?
C47 N3 Fe2 C41 -4.7(2) . . . . ?
C48 N3 Fe2 C41 178.0(3) . . . . ?
C47 N3 Fe2 P3 -95.4(2) . . . . ?
C48 N3 Fe2 P3 87.3(2) . . . . ?
C47 N3 Fe2 P4 81.8(2) . . . . ?
C48 N3 Fe2 P4 -95.5(2) . . . . ?
C47 N3 Fe2 S2 17.3(11) . . . . ?
C48 N3 Fe2 S2 -160.0(8) . . . . ?
C46 C41 Fe2 C52 -44.0(16) . . . . ?
C42 C41 Fe2 C52 125.7(14) . . . . ?
C46 C41 Fe2 N3 7.0(2) . . . . ?
C42 C41 Fe2 N3 176.7(3) . . . . ?
C46 C41 Fe2 P3 101.3(2) . . . . ?
C42 C41 Fe2 P3 -89.0(3) . . . . ?
C46 C41 Fe2 P4 -86.3(2) . . . . ?
C42 C41 Fe2 P4 83.5(3) . . . . ?
C46 C41 Fe2 S2 -171.28(19) . . . . ?
C42 C41 Fe2 S2 -1.5(3) . . . . ?
C53 P3 Fe2 C52 -20.82(19) . . . . ?
C55 P3 Fe2 C52 100.45(17) . . . . ?
C54 P3 Fe2 C52 -138.61(18) . . . . ?
C53 P3 Fe2 N3 -115.54(17) . . . . ?
C55 P3 Fe2 N3 5.73(16) . . . . ?
C54 P3 Fe2 N3 126.67(16) . . . . ?
C53 P3 Fe2 C41 162.06(18) . . . . ?
C55 P3 Fe2 C41 -76.67(16) . . . . ?
C54 P3 Fe2 C41 44.27(17) . . . . ?
C53 P3 Fe2 P4 85.8(3) . . . . ?
C55 P3 Fe2 P4 -152.9(3) . . . . ?
C54 P3 Fe2 P4 -32.0(3) . . . . ?
C53 P3 Fe2 S2 68.76(16) . . . . ?
C55 P3 Fe2 S2 -169.97(14) . . . . ?
C54 P3 Fe2 S2 -49.02(15) . . . . ?
C62 P4 Fe2 C52 154.71(17) . . . . ?
C63 P4 Fe2 C52 -84.05(16) . . . . ?
C61 P4 Fe2 C52 35.23(16) . . . . ?
C62 P4 Fe2 N3 -110.84(15) . . . . ?
C63 P4 Fe2 N3 10.40(15) . . . . ?
C61 P4 Fe2 N3 129.68(14) . . . . ?
C62 P4 Fe2 C41 -28.69(16) . . . . ?
C63 P4 Fe2 C41 92.55(15) . . . . ?
C61 P4 Fe2 C41 -148.17(15) . . . . ?
C62 P4 Fe2 P3 47.8(3) . . . . ?
C63 P4 Fe2 P3 169.1(3) . . . . ?
C61 P4 Fe2 P3 -71.6(3) . . . . ?
C62 P4 Fe2 S2 64.94(14) . . . . ?
C63 P4 Fe2 S2 -173.82(13) . . . . ?
C61 P4 Fe2 S2 -54.54(13) . . . . ?
C35 S2 Fe2 C52 175.66(15) . . . . ?
C35 S2 Fe2 N3 -30.2(9) . . . . ?
C35 S2 Fe2 C41 -8.37(13) . . . . ?
C35 S2 Fe2 P3 82.79(11) . . . . ?
C35 S2 Fe2 P4 -94.93(11) . . . . ?

#==============================================================================

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

data_Fe-BPT-NP-P-8
_database_code_depnum_ccdc_archive 'CCDC 1032854'
_audit_update_record             
;
2015-01-12 deposited with the CCDC.
2015-01-15 downloaded from the CCDC.
;

#==============================================================================

_audit_creation_method           SHELXL-97

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C36 H33 Fe N O P S, 2(C4 H8 O)'
_chemical_formula_sum            'C44 H49 Fe N O3 P2 S'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_weight         789.69
_chemical_melting_point          ?

#==============================================================================

# CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   25.4803(16)
_cell_length_b                   14.0681(8)
_cell_length_c                   21.7716(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.0161(17)
_cell_angle_gamma                90.00
_cell_volume                     7728.0(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    123
_cell_measurement_reflns_used    12945
_cell_measurement_theta_min      4.0242
_cell_measurement_theta_max      27.4778

_exptl_crystal_description       Prism
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3328
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8257
_exptl_absorpt_correction_T_max  0.9297
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

_diffrn_ambient_temperature      123
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710747
_diffrn_radiation_source         'Rotating Anode'

_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_method       'ω or φ'
_diffrn_measurement_device       'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_device_details 'AFC7: Eulerian 3-circle'
_diffrn_detector_area_resol_mean 14.6306
_diffrn_source_power             4.6000
_diffrn_source_voltage           46.0000
_diffrn_source_current           100.0000

_diffrn_reflns_number            36785
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_theta_min         4.02
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_reduction_process 'Lp corrections applied'

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -80.0000 - 100.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Phi
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 0.0000
	             XTD: 35.2665
	          2theta: 9.7955
scan:
	Number of images: 100
	           Slice: -30.0000 - 20.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 0.0000
	             XTD: 35.2665
	          2theta: 9.7955
scan:
	Number of images: 100
	           Slice: -30.0000 - 20.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 90.0000
	             XTD: 35.2665
	          2theta: 9.7955
scan:
	Number of images: 100
	           Slice: -30.0000 - 20.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 180.0000
	             XTD: 35.2665
	          2theta: 9.7955
;

#==============================================================================

# REFINEMENT DATA

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

_reflns_number_total             8720
_reflns_number_gt                7010
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0631P)²+0.5833P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8720
_refine_ls_number_parameters     669
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1301
_refine_ls_wR_factor_gt          0.1212
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_refine_diff_density_max         0.517
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.071

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'
P P 0.1023 0.0942 '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'

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.82339(9) 0.69813(15) 0.17375(11) 0.0247(5) Uani 1 1 d . . .
C2 C 0.85853(11) 0.75322(17) 0.14446(13) 0.0306(5) Uani 1 1 d . . .
C3 C 0.85336(12) 0.76431(18) 0.08095(13) 0.0361(6) Uani 1 1 d . . .
C4 C 0.81318(12) 0.71689(18) 0.04402(13) 0.0376(6) Uani 1 1 d . . .
C5 C 0.77811(11) 0.66188(17) 0.07141(12) 0.0311(6) Uani 1 1 d . . .
C6 C 0.78048(9) 0.65261(15) 0.13632(11) 0.0252(5) Uani 1 1 d . . .
C7 C 0.74576(9) 0.54914(15) 0.21843(11) 0.0227(5) Uani 1 1 d . . .
C8 C 0.73839(9) 0.59628(15) 0.16061(11) 0.0260(5) Uani 1 1 d . . .
C9 C 0.68847(10) 0.58740(18) 0.12344(12) 0.0317(6) Uani 1 1 d . . .
C10 C 0.64889(11) 0.52806(19) 0.13837(13) 0.0353(6) Uani 1 1 d . . .
C11 C 0.65833(10) 0.47167(18) 0.19075(13) 0.0329(6) Uani 1 1 d . . .
C12 C 0.70616(9) 0.48358(15) 0.23001(11) 0.0262(5) Uani 1 1 d . . .
C13 C 0.72006(10) 0.42904(15) 0.28610(12) 0.0259(5) Uani 1 1 d . . .
C14 C 0.78321(10) 0.39889(16) 0.37620(12) 0.0277(5) Uani 1 1 d . . .
C15 C 0.84333(10) 0.40545(16) 0.38671(12) 0.0277(5) Uani 1 1 d . . .
C16 C 0.93211(9) 0.53039(15) 0.37354(11) 0.0255(5) Uani 1 1 d . . .
C17 C 0.95369(11) 0.5865(2) 0.33115(13) 0.0355(6) Uani 1 1 d . . .
C18 C 1.00858(11) 0.5905(2) 0.33271(14) 0.0419(7) Uani 1 1 d . . .
C19 C 1.04147(11) 0.5379(2) 0.37524(13) 0.0367(6) Uani 1 1 d . . .
C20 C 1.02017(11) 0.48106(19) 0.41687(14) 0.0382(6) Uani 1 1 d . . .
C21 C 0.96559(10) 0.47751(18) 0.41660(13) 0.0336(6) Uani 1 1 d . . .
C22 C 0.86065(9) 0.58213(16) 0.45367(11) 0.0256(5) Uani 1 1 d . . .
C23 C 0.88059(10) 0.67396(17) 0.46473(12) 0.0297(5) Uani 1 1 d . . .
C24 C 0.88100(11) 0.71609(19) 0.52273(13) 0.0373(6) Uani 1 1 d . . .
C25 C 0.86114(11) 0.6678(2) 0.56953(13) 0.0384(6) Uani 1 1 d . . .
C26 C 0.84114(10) 0.5776(2) 0.55952(13) 0.0344(6) Uani 1 1 d . . .
C27 C 0.84123(10) 0.53444(18) 0.50210(11) 0.0286(5) Uani 1 1 d . . .
C28 C 0.84121(9) 0.49685(15) 0.24575(11) 0.0247(5) Uani 1 1 d . . .
C29 C 0.77164(11) 0.76815(17) 0.37491(14) 0.0298(5) Uani 1 1 d . . .
C30 C 0.69739(11) 0.72645(18) 0.27169(12) 0.0287(5) Uani 1 1 d . . .
C31 C 0.70013(9) 0.61386(15) 0.38119(11) 0.0264(5) Uani 1 1 d . . .
C32 C 0.65100(10) 0.57479(17) 0.35784(13) 0.0325(6) Uani 1 1 d . . .
C33 C 0.62068(12) 0.52841(19) 0.39727(15) 0.0401(7) Uani 1 1 d . . .
C34 C 0.63872(12) 0.52147(18) 0.45976(14) 0.0406(7) Uani 1 1 d . . .
C35 C 0.68659(12) 0.56036(17) 0.48403(14) 0.0353(6) Uani 1 1 d . . .
C36 C 0.71712(10) 0.60640(17) 0.44498(12) 0.0297(5) Uani 1 1 d . . .
N1 N 0.76396(8) 0.45156(12) 0.31918(9) 0.0227(4) Uani 1 1 d . . .
O1 O 0.86552(7) 0.45686(12) 0.21318(8) 0.0343(4) Uani 1 1 d . . .
P1 P 0.86063(2) 0.53125(4) 0.37620(3) 0.02204(15) Uani 1 1 d . . .
P2 P 0.74386(2) 0.66586(4) 0.33034(3) 0.02231(15) Uani 1 1 d . . .
S1 S 0.83542(2) 0.69703(4) 0.25509(3) 0.02459(15) Uani 1 1 d . . .
Fe1 Fe 0.801537(12) 0.56136(2) 0.290650(14) 0.02040(11) Uani 1 1 d . . .
C37 C 0.9827(5) 1.0099(7) 0.2829(5) 0.081(3) Uani 0.50 1 d PD A -1
H37A H 0.9977 1.0713 0.2990 0.097 Uiso 0.50 1 calc PR A -1
H37B H 0.9472 1.0209 0.2592 0.097 Uiso 0.50 1 calc PR A -1
C38 C 1.0185(6) 0.9618(8) 0.2438(7) 0.100(4) Uani 0.50 1 d PD A -1
H38A H 1.0564 0.9700 0.2609 0.120 Uiso 0.50 1 calc PR A -1
H38B H 1.0124 0.9841 0.2003 0.120 Uiso 0.50 1 calc PR A -1
C39 C 1.0000 0.8601(5) 0.2500 0.112(3) Uani 1 2 d SD . .
H39A H 0.9689 0.8466 0.2187 0.135 Uiso 0.50 1 calc PR A .
H39B H 1.0286 0.8149 0.2440 0.135 Uiso 0.50 1 calc PR . .
C40A C 0.9867(3) 0.8518(5) 0.3091(4) 0.103(3) Uani 0.32 1 d PD A -1
H40A H 1.0151 0.8182 0.3364 0.124 Uiso 0.32 1 calc PR A -1
H40B H 0.9533 0.8156 0.3083 0.124 Uiso 0.32 1 calc PR A -1
C40B C 0.9805(3) 0.9446(4) 0.3308(3) 0.0699(16) Uani 0.18 1 d P A -1
H37C H 0.9460 0.9501 0.3466 0.084 Uiso 0.18 1 calc PR A -1
H37D H 1.0090 0.9586 0.3655 0.084 Uiso 0.18 1 calc PR A -1
O2A O 0.9805(3) 0.9446(4) 0.3308(3) 0.0699(16) Uani 0.32 1 d PD A -2
O2B O 0.9867(3) 0.8518(5) 0.3091(4) 0.103(3) Uani 0.18 1 d P A -2
C41A C 1.0472(3) 0.7894(5) 0.5762(4) 0.085(2) Uani 0.64 1 d PD B 1
H41A H 1.0772 0.8154 0.6052 0.103 Uiso 0.64 1 calc PR B 1
H41B H 1.0273 0.7442 0.5990 0.103 Uiso 0.64 1 calc PR B 1
C42A C 1.0104(2) 0.8710(5) 0.5480(4) 0.076(2) Uani 0.64 1 d PD B 1
H42A H 0.9767 0.8715 0.5659 0.091 Uiso 0.64 1 calc PR B 1
H42B H 1.0279 0.9335 0.5553 0.091 Uiso 0.64 1 calc PR B 1
C43A C 1.0007(3) 0.8481(5) 0.4801(4) 0.086(2) Uani 0.64 1 d PD B 1
H43A H 1.0210 0.8908 0.4560 0.103 Uiso 0.64 1 calc PR B 1
H43B H 0.9625 0.8523 0.4635 0.103 Uiso 0.64 1 calc PR B 1
C44A C 1.02156(14) 0.7414(3) 0.4792(2) 0.0662(10) Uani 0.64 1 d PD B 1
H44A H 0.9944 0.6956 0.4890 0.079 Uiso 0.64 1 calc PR B 1
H44B H 1.0325 0.7250 0.4387 0.079 Uiso 0.64 1 calc PR B 1
O3A O 1.0657(2) 0.7444(4) 0.5270(2) 0.0834(13) Uani 0.64 1 d PD B 1
C41B C 1.0332(5) 0.7921(7) 0.5329(5) 0.085(4) Uani 0.24 1 d PD C 2
H41C H 1.0672 0.7708 0.5565 0.102 Uiso 0.24 1 calc PR C 2
H41D H 1.0049 0.7846 0.5594 0.102 Uiso 0.24 1 calc PR C 2
C42B C 1.0039(9) 0.8935(8) 0.4607(7) 0.169(10) Uani 0.24 1 d PD C 2
H42C H 1.0153 0.9460 0.4353 0.203 Uiso 0.24 1 calc PR C 2
H42D H 0.9676 0.9079 0.4695 0.203 Uiso 0.24 1 calc PR C 2
C43B C 1.0035(4) 0.8100(6) 0.4284(5) 0.060(3) Uani 0.36 1 d PD C 2
H43C H 1.0283 0.8121 0.3973 0.072 Uiso 0.36 1 calc PR C 2
H43D H 0.9675 0.7943 0.4076 0.072 Uiso 0.36 1 calc PR C 2
C44B C 1.02156(14) 0.7414(3) 0.4792(2) 0.0662(10) Uani 0.36 1 d PD C 2
H44C H 0.9933 0.6945 0.4833 0.079 Uiso 0.36 1 calc PR C 2
H44D H 1.0534 0.7068 0.4700 0.079 Uiso 0.36 1 calc PR C 2
C41C C 1.0367(7) 0.8875(9) 0.5137(7) 0.133(6) Uani 0.24 1 d PD C 2
H41E H 1.0256 0.9315 0.5450 0.160 Uiso 0.24 1 calc PR C 2
H41F H 1.0734 0.9032 0.5072 0.160 Uiso 0.24 1 calc PR C 2
O3B O 1.0367(7) 0.8875(9) 0.5137(7) 0.133(6) Uani 0.12 1 d P D 3
O3C O 1.0332(5) 0.7921(7) 0.5329(5) 0.085(4) Uani 0.12 1 d P D 3
O3D O 1.0039(9) 0.8935(8) 0.4607(7) 0.169(10) Uani 0.12 1 d P D 3
C45 C 1.0492(6) 0.7719(10) 0.7362(16) 0.197(11) Uani 0.50 1 d P . .
C46 C 0.9956(5) 0.7880(9) 0.6935(5) 0.114(4) Uani 0.50 1 d P . .
C47 C 0.9630(3) 0.7223(6) 0.7154(5) 0.207(4) Uani 0.50 1 d P . .
C48 C 0.9731(7) 0.6937(15) 0.7715(9) 0.235(15) Uani 0.50 1 d P . .
O4 O 0.9630(3) 0.7223(6) 0.7154(5) 0.207(4) Uani 0.50 1 d P . .
H2 H 0.8852(11) 0.7815(17) 0.1702(13) 0.029(7) Uiso 1 1 d . . .
H3 H 0.8780(12) 0.804(2) 0.0603(15) 0.054(9) Uiso 1 1 d . . .
H4 H 0.8101(10) 0.7218(18) -0.0009(14) 0.035(7) Uiso 1 1 d . . .
H5 H 0.7494(10) 0.6267(16) 0.0435(12) 0.024(6) Uiso 1 1 d . . .
H9 H 0.6818(11) 0.6215(19) 0.0866(14) 0.041(8) Uiso 1 1 d . . .
H10 H 0.6138(12) 0.5269(19) 0.1099(14) 0.044(8) Uiso 1 1 d . . .
H11 H 0.6345(13) 0.424(2) 0.1987(15) 0.052(9) Uiso 1 1 d . . .
H13 H 0.6978(10) 0.3775(17) 0.2968(12) 0.028(6) Uiso 1 1 d . . .
H14A H 0.7699(10) 0.3304(17) 0.3708(12) 0.027(6) Uiso 1 1 d . . .
H14B H 0.7676(10) 0.4303(17) 0.4106(13) 0.028(7) Uiso 1 1 d . . .
H15A H 0.8580(9) 0.3696(17) 0.3570(12) 0.024(6) Uiso 1 1 d . . .
H15B H 0.8601(11) 0.3791(19) 0.4278(14) 0.042(8) Uiso 1 1 d . . .
H17 H 0.9304(13) 0.613(2) 0.3039(16) 0.055(9) Uiso 1 1 d . . .
H18 H 1.0221(12) 0.626(2) 0.3017(15) 0.051(9) Uiso 1 1 d . . .
H19 H 1.0783(13) 0.542(2) 0.3769(15) 0.049(8) Uiso 1 1 d . . .
H20 H 1.0423(12) 0.446(2) 0.4485(15) 0.046(8) Uiso 1 1 d . . .
H21 H 0.9478(13) 0.433(2) 0.4445(17) 0.064(10) Uiso 1 1 d . . .
H23 H 0.8942(10) 0.7061(17) 0.4320(13) 0.027(7) Uiso 1 1 d . . .
H24 H 0.8993(11) 0.776(2) 0.5304(13) 0.038(7) Uiso 1 1 d . . .
H25 H 0.8636(12) 0.699(2) 0.6104(16) 0.054(9) Uiso 1 1 d . . .
H26 H 0.8246(11) 0.5437(19) 0.5900(14) 0.041(8) Uiso 1 1 d . . .
H27 H 0.8280(11) 0.472(2) 0.4965(13) 0.037(7) Uiso 1 1 d . . .
H29A H 0.7941(12) 0.751(2) 0.4108(15) 0.043(8) Uiso 1 1 d . . .
H29B H 0.7420(11) 0.8077(19) 0.3849(13) 0.038(7) Uiso 1 1 d . . .
H29C H 0.7921(12) 0.8011(19) 0.3514(14) 0.039(8) Uiso 1 1 d . . .
H30A H 0.7182(11) 0.7653(18) 0.2446(13) 0.036(7) Uiso 1 1 d . . .
H30B H 0.6771(13) 0.770(2) 0.2908(16) 0.056(9) Uiso 1 1 d . . .
H30C H 0.6734(10) 0.6809(18) 0.2467(13) 0.030(7) Uiso 1 1 d . . .
H32 H 0.6378(11) 0.5847(19) 0.3145(14) 0.039(8) Uiso 1 1 d . . .
H33 H 0.5860(13) 0.500(2) 0.3787(15) 0.052(9) Uiso 1 1 d . . .
H34 H 0.6182(11) 0.4938(19) 0.4890(14) 0.039(7) Uiso 1 1 d . . .
H35 H 0.7011(11) 0.5593(17) 0.5279(14) 0.033(7) Uiso 1 1 d . . .
H36 H 0.7514(11) 0.6355(18) 0.4618(13) 0.036(7) Uiso 1 1 d . . .


#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.403(3) . ?
C1 C6 1.422(3) . ?
C1 S1 1.755(2) . ?
C2 C3 1.379(4) . ?
C2 H2 0.91(3) . ?
C3 C4 1.382(4) . ?
C3 H3 0.99(3) . ?
C4 C5 1.379(4) . ?
C4 H4 0.97(3) . ?
C5 C6 1.412(3) . ?
C5 H5 1.01(3) . ?
C6 C8 1.489(3) . ?
C7 C8 1.412(3) . ?
C7 C12 1.415(3) . ?
C7 Fe1 1.975(2) . ?
C8 C9 1.415(3) . ?
C9 C10 1.383(4) . ?
C9 H9 0.93(3) . ?
C10 C11 1.382(4) . ?
C10 H10 1.02(3) . ?
C11 C12 1.398(4) . ?
C11 H11 0.93(3) . ?
C12 C13 1.444(3) . ?
C13 N1 1.283(3) . ?
C13 H13 0.97(2) . ?
C14 N1 1.470(3) . ?
C14 C15 1.520(4) . ?
C14 H14A 1.02(2) . ?
C14 H14B 1.00(3) . ?
C15 P1 1.846(2) . ?
C15 H15A 0.94(3) . ?
C15 H15B 1.01(3) . ?
C16 C17 1.385(3) . ?
C16 C21 1.392(3) . ?
C16 P1 1.830(2) . ?
C17 C18 1.395(4) . ?
C17 H17 0.86(3) . ?
C18 C19 1.375(4) . ?
C18 H18 0.94(3) . ?
C19 C20 1.376(4) . ?
C19 H19 0.94(3) . ?
C20 C21 1.391(4) . ?
C20 H20 0.96(3) . ?
C21 H21 1.02(3) . ?
C22 C23 1.397(3) . ?
C22 C27 1.397(3) . ?
C22 P1 1.832(2) . ?
C23 C24 1.394(4) . ?
C23 H23 0.95(3) . ?
C24 C25 1.378(4) . ?
C24 H24 0.97(3) . ?
C25 C26 1.373(4) . ?
C25 H25 0.99(3) . ?
C26 C27 1.390(4) . ?
C26 H26 0.96(3) . ?
C27 H27 0.95(3) . ?
C28 O1 1.151(3) . ?
C28 Fe1 1.754(2) . ?
C29 P2 1.823(3) . ?
C29 H29A 0.93(3) . ?
C29 H29B 0.99(3) . ?
C29 H29C 0.91(3) . ?
C30 P2 1.827(3) . ?
C30 H30A 1.01(3) . ?
C30 H30B 0.94(3) . ?
C30 H30C 0.99(3) . ?
C31 C32 1.396(4) . ?
C31 C36 1.400(4) . ?
C31 P2 1.829(2) . ?
C32 C33 1.394(4) . ?
C32 H32 0.97(3) . ?
C33 C34 1.377(4) . ?
C33 H33 1.00(3) . ?
C34 C35 1.374(4) . ?
C34 H34 0.96(3) . ?
C35 C36 1.390(4) . ?
C35 H35 0.98(3) . ?
C36 H36 0.99(3) . ?
N1 Fe1 1.9632(18) . ?
P1 Fe1 2.2657(7) . ?
P2 Fe1 2.3285(6) . ?
S1 Fe1 2.2746(6) . ?
C37 C40B 1.397(10) . ?
C37 C38 1.493(11) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.519(11) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 O2B 1.380(9) 2_755 ?
C39 C40A 1.380(9) 2_755 ?
C39 C40A 1.380(9) . ?
C39 C38 1.518(11) 2_755 ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40A C40B 1.405(8) . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C40B H37C 0.9900 . ?
C40B H37D 0.9900 . ?
C41A O3A 1.381(8) . ?
C41A C42A 1.554(9) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C42A C43A 1.499(10) . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C43A C44A 1.593(8) . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C44A O3A 1.421(6) . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
C41B C41C 1.412(12) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C42B C41C 1.330(13) . ?
C42B C43B 1.369(12) . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C41C H41E 0.9900 . ?
C41C H41F 0.9900 . ?
C45 C48 1.24(2) 2_756 ?
C45 O4 1.34(2) 2_756 ?
C45 C47 1.34(2) 2_756 ?
C45 C46 1.56(3) . ?
C46 C47 1.372(13) . ?
C46 C48 1.67(2) 2_756 ?
C47 C48 1.279(15) . ?
C47 C45 1.34(2) 2_756 ?
C47 C48 1.662(16) 2_756 ?
C48 C45 1.24(2) 2_756 ?
C48 O4 1.662(16) 2_756 ?
C48 C47 1.662(16) 2_756 ?
C48 C46 1.67(2) 2_756 ?
C48 C48 1.77(5) 2_756 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 118.5(2) . . ?
C2 C1 S1 115.53(19) . . ?
C6 C1 S1 125.92(17) . . ?
C3 C2 C1 122.7(3) . . ?
C3 C2 H2 121.8(17) . . ?
C1 C2 H2 115.5(17) . . ?
C2 C3 C4 119.2(3) . . ?
C2 C3 H3 122.6(19) . . ?
C4 C3 H3 118.2(19) . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4 120.5(16) . . ?
C3 C4 H4 120.0(16) . . ?
C4 C5 C6 123.0(3) . . ?
C4 C5 H5 118.2(14) . . ?
C6 C5 H5 118.8(14) . . ?
C5 C6 C1 117.0(2) . . ?
C5 C6 C8 118.2(2) . . ?
C1 C6 C8 124.8(2) . . ?
C8 C7 C12 117.1(2) . . ?
C8 C7 Fe1 131.34(17) . . ?
C12 C7 Fe1 111.51(17) . . ?
C7 C8 C9 117.8(2) . . ?
C7 C8 C6 123.6(2) . . ?
C9 C8 C6 118.6(2) . . ?
C10 C9 C8 123.1(2) . . ?
C10 C9 H9 117.6(18) . . ?
C8 C9 H9 119.3(18) . . ?
C11 C10 C9 119.5(2) . . ?
C11 C10 H10 122.1(16) . . ?
C9 C10 H10 118.4(17) . . ?
C10 C11 C12 118.2(2) . . ?
C10 C11 H11 121(2) . . ?
C12 C11 H11 120(2) . . ?
C11 C12 C7 123.5(2) . . ?
C11 C12 C13 122.9(2) . . ?
C7 C12 C13 113.6(2) . . ?
N1 C13 C12 115.8(2) . . ?
N1 C13 H13 122.9(15) . . ?
C12 C13 H13 121.3(15) . . ?
N1 C14 C15 107.88(19) . . ?
N1 C14 H14A 108.2(14) . . ?
C15 C14 H14A 112.7(14) . . ?
N1 C14 H14B 106.8(15) . . ?
C15 C14 H14B 111.0(15) . . ?
H14A C14 H14B 110.0(19) . . ?
C14 C15 P1 107.02(16) . . ?
C14 C15 H15A 110.7(15) . . ?
P1 C15 H15A 107.8(14) . . ?
C14 C15 H15B 113.9(16) . . ?
P1 C15 H15B 112.6(16) . . ?
H15A C15 H15B 105(2) . . ?
C17 C16 C21 119.4(2) . . ?
C17 C16 P1 120.43(19) . . ?
C21 C16 P1 120.10(18) . . ?
C16 C17 C18 119.8(3) . . ?
C16 C17 H17 114(2) . . ?
C18 C17 H17 126(2) . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18 121.3(18) . . ?
C17 C18 H18 117.9(19) . . ?
C18 C19 C20 119.8(3) . . ?
C18 C19 H19 120.3(19) . . ?
C20 C19 H19 119.9(19) . . ?
C19 C20 C21 120.3(3) . . ?
C19 C20 H20 121.6(18) . . ?
C21 C20 H20 118.0(18) . . ?
C20 C21 C16 120.2(2) . . ?
C20 C21 H21 123.1(19) . . ?
C16 C21 H21 116.6(19) . . ?
C23 C22 C27 118.2(2) . . ?
C23 C22 P1 118.26(18) . . ?
C27 C22 P1 123.53(18) . . ?
C24 C23 C22 120.4(2) . . ?
C24 C23 H23 121.3(15) . . ?
C22 C23 H23 118.3(15) . . ?
C25 C24 C23 120.2(3) . . ?
C25 C24 H24 121.3(17) . . ?
C23 C24 H24 118.1(17) . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25 122.3(18) . . ?
C24 C25 H25 117.3(18) . . ?
C25 C26 C27 120.0(3) . . ?
C25 C26 H26 122.6(17) . . ?
C27 C26 H26 117.3(17) . . ?
C26 C27 C22 120.9(2) . . ?
C26 C27 H27 118.5(17) . . ?
C22 C27 H27 120.6(17) . . ?
O1 C28 Fe1 175.9(2) . . ?
P2 C29 H29A 112.9(17) . . ?
P2 C29 H29B 108.1(16) . . ?
H29A C29 H29B 111(2) . . ?
P2 C29 H29C 108.3(18) . . ?
H29A C29 H29C 106(2) . . ?
H29B C29 H29C 111(2) . . ?
P2 C30 H30A 108.7(15) . . ?
P2 C30 H30B 110(2) . . ?
H30A C30 H30B 106(2) . . ?
P2 C30 H30C 111.7(15) . . ?
H30A C30 H30C 111(2) . . ?
H30B C30 H30C 109(2) . . ?
C32 C31 C36 118.0(2) . . ?
C32 C31 P2 121.9(2) . . ?
C36 C31 P2 120.01(19) . . ?
C33 C32 C31 120.4(3) . . ?
C33 C32 H32 121.4(17) . . ?
C31 C32 H32 118.1(17) . . ?
C34 C33 C32 120.3(3) . . ?
C34 C33 H33 121.6(19) . . ?
C32 C33 H33 118.1(19) . . ?
C35 C34 C33 120.5(3) . . ?
C35 C34 H34 116.3(18) . . ?
C33 C34 H34 123.1(18) . . ?
C34 C35 C36 119.5(3) . . ?
C34 C35 H35 124.4(16) . . ?
C36 C35 H35 116.0(16) . . ?
C35 C36 C31 121.3(3) . . ?
C35 C36 H36 120.5(16) . . ?
C31 C36 H36 118.2(16) . . ?
C13 N1 C14 120.77(19) . . ?
C13 N1 Fe1 116.25(16) . . ?
C14 N1 Fe1 122.95(15) . . ?
C16 P1 C22 99.16(11) . . ?
C16 P1 C15 104.68(11) . . ?
C22 P1 C15 103.29(11) . . ?
C16 P1 Fe1 121.70(8) . . ?
C22 P1 Fe1 126.77(8) . . ?
C15 P1 Fe1 97.95(9) . . ?
C29 P2 C30 99.76(13) . . ?
C29 P2 C31 102.58(12) . . ?
C30 P2 C31 102.67(12) . . ?
C29 P2 Fe1 118.54(9) . . ?
C30 P2 Fe1 114.60(9) . . ?
C31 P2 Fe1 116.19(7) . . ?
C1 S1 Fe1 109.25(8) . . ?
C28 Fe1 N1 96.52(9) . . ?
C28 Fe1 C7 85.29(10) . . ?
N1 Fe1 C7 81.65(9) . . ?
C28 Fe1 P1 89.59(8) . . ?
N1 Fe1 P1 83.70(6) . . ?
C7 Fe1 P1 163.82(7) . . ?
C28 Fe1 S1 88.22(7) . . ?
N1 Fe1 S1 173.15(6) . . ?
C7 Fe1 S1 93.86(7) . . ?
P1 Fe1 S1 101.33(2) . . ?
C28 Fe1 P2 167.45(8) . . ?
N1 Fe1 P2 91.06(6) . . ?
C7 Fe1 P2 85.93(6) . . ?
P1 Fe1 P2 101.21(2) . . ?
S1 Fe1 P2 83.43(2) . . ?
C40B C37 C38 102.7(6) . . ?
C40B C37 H37A 111.2 . . ?
C38 C37 H37A 111.2 . . ?
C40B C37 H37B 111.2 . . ?
C38 C37 H37B 111.2 . . ?
H37A C37 H37B 109.1 . . ?
C37 C38 C39 98.9(6) . . ?
C37 C38 H38A 112.0 . . ?
C39 C38 H38A 112.0 . . ?
C37 C38 H38B 112.0 . . ?
C39 C38 H38B 112.0 . . ?
H38A C38 H38B 109.7 . . ?
O2B C39 C40A 0.0(7) 2_755 2_755 ?
O2B C39 C40A 170.3(9) 2_755 . ?
C40A C39 C40A 170.3(9) 2_755 . ?
O2B C39 C38 106.4(7) 2_755 2_755 ?
C40A C39 C38 106.4(7) 2_755 2_755 ?
C40A C39 C38 83.0(6) . 2_755 ?
O2B C39 C38 83.0(6) 2_755 . ?
C40A C39 C38 83.0(6) 2_755 . ?
C40A C39 C38 106.4(7) . . ?
C38 C39 C38 39.1(9) 2_755 . ?
O2B C39 H39A 67.5 2_755 . ?
C40A C39 H39A 67.5 2_755 . ?
C40A C39 H39A 110.5 . . ?
C38 C39 H39A 90.8 2_755 . ?
C38 C39 H39A 110.5 . . ?
O2B C39 H39B 62.7 2_755 . ?
C40A C39 H39B 62.7 2_755 . ?
C40A C39 H39B 110.5 . . ?
C38 C39 H39B 149.4 2_755 . ?
C38 C39 H39B 110.5 . . ?
H39A C39 H39B 108.6 . . ?
C39 C40A C40B 106.8(7) . . ?
C39 C40A H40A 110.4 . . ?
C40B C40A H40A 110.4 . . ?
C39 C40A H40B 110.4 . . ?
C40B C40A H40B 110.4 . . ?
H40A C40A H40B 108.6 . . ?
C37 C40B C40A 109.9(7) . . ?
C37 C40B H37C 109.7 . . ?
C40A C40B H37C 109.7 . . ?
C37 C40B H37D 109.7 . . ?
C40A C40B H37D 109.7 . . ?
H37C C40B H37D 108.2 . . ?
O3A C41A C42A 106.5(7) . . ?
O3A C41A H41A 110.4 . . ?
C42A C41A H41A 110.4 . . ?
O3A C41A H41B 110.4 . . ?
C42A C41A H41B 110.4 . . ?
H41A C41A H41B 108.6 . . ?
C43A C42A C41A 103.8(6) . . ?
C43A C42A H42A 111.0 . . ?
C41A C42A H42A 111.0 . . ?
C43A C42A H42B 111.0 . . ?
C41A C42A H42B 111.0 . . ?
H42A C42A H42B 109.0 . . ?
C42A C43A C44A 101.8(5) . . ?
C42A C43A H43A 111.4 . . ?
C44A C43A H43A 111.4 . . ?
C42A C43A H43B 111.4 . . ?
C44A C43A H43B 111.4 . . ?
H43A C43A H43B 109.3 . . ?
O3A C44A C43A 101.3(5) . . ?
O3A C44A H44A 111.5 . . ?
C43A C44A H44A 111.5 . . ?
O3A C44A H44B 111.5 . . ?
C43A C44A H44B 111.5 . . ?
H44A C44A H44B 109.3 . . ?
C41A O3A C44A 105.1(6) . . ?
C41C C41B H41C 110.8 . . ?
C41C C41B H41D 110.8 . . ?
H41C C41B H41D 108.8 . . ?
C41C C42B C43B 110.4(12) . . ?
C41C C42B H42C 109.6 . . ?
C43B C42B H42C 109.6 . . ?
C41C C42B H42D 109.6 . . ?
C43B C42B H42D 109.6 . . ?
H42C C42B H42D 108.1 . . ?
C42B C43B H43C 111.5 . . ?
C42B C43B H43D 111.5 . . ?
H43C C43B H43D 109.3 . . ?
C42B C41C C41B 105.1(11) . . ?
C42B C41C H41E 110.7 . . ?
C41B C41C H41E 110.7 . . ?
C42B C41C H41F 110.7 . . ?
C41B C41C H41F 110.7 . . ?
H41E C41C H41F 108.8 . . ?
C48 C45 O4 59.4(12) 2_756 2_756 ?
C48 C45 C47 59.4(12) 2_756 2_756 ?
O4 C45 C47 0.0(12) 2_756 2_756 ?
C48 C45 C46 72.6(16) 2_756 . ?
O4 C45 C46 105.4(9) 2_756 . ?
C47 C45 C46 105.4(9) 2_756 . ?
C47 C46 C45 102.6(10) . . ?
C47 C46 C48 65.2(10) . 2_756 ?
C45 C46 C48 44.9(8) . 2_756 ?
C48 C47 C45 56.5(14) . 2_756 ?
C48 C47 C46 119.6(9) . . ?
C45 C47 C46 98.1(11) 2_756 . ?
C48 C47 C48 73(2) . 2_756 ?
C45 C47 C48 108.7(14) 2_756 2_756 ?
C46 C47 C48 66.2(11) . 2_756 ?
C45 C48 C47 64.2(14) 2_756 . ?
C45 C48 O4 103.2(13) 2_756 2_756 ?
C47 C48 O4 98.6(12) . 2_756 ?
C45 C48 C47 103.2(13) 2_756 2_756 ?
C47 C48 C47 98.6(12) . 2_756 ?
O4 C48 C47 0.0(7) 2_756 2_756 ?
C45 C48 C46 62.5(17) 2_756 2_756 ?
C47 C48 C46 101.8(10) . 2_756 ?
O4 C48 C46 48.6(7) 2_756 2_756 ?
C47 C48 C46 48.6(7) 2_756 2_756 ?
C45 C48 C48 107.6(18) 2_756 2_756 ?
C47 C48 C48 63.8(16) . 2_756 ?
O4 C48 C48 43.7(8) 2_756 2_756 ?
C47 C48 C48 43.7(8) 2_756 2_756 ?
C46 C48 C48 83.4(10) 2_756 2_756 ?

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
C6 C1 C2 C3 -0.5(3) . . . . ?
S1 C1 C2 C3 -177.58(19) . . . . ?
C1 C2 C3 C4 -2.3(4) . . . . ?
C2 C3 C4 C5 2.0(4) . . . . ?
C3 C4 C5 C6 1.2(4) . . . . ?
C4 C5 C6 C1 -4.0(3) . . . . ?
C4 C5 C6 C8 176.1(2) . . . . ?
C2 C1 C6 C5 3.6(3) . . . . ?
S1 C1 C6 C5 -179.73(17) . . . . ?
C2 C1 C6 C8 -176.6(2) . . . . ?
S1 C1 C6 C8 0.1(3) . . . . ?
C12 C7 C8 C9 10.7(3) . . . . ?
Fe1 C7 C8 C9 -166.32(18) . . . . ?
C12 C7 C8 C6 -167.9(2) . . . . ?
Fe1 C7 C8 C6 15.1(3) . . . . ?
C5 C6 C8 C7 153.3(2) . . . . ?
C1 C6 C8 C7 -26.5(3) . . . . ?
C5 C6 C8 C9 -25.2(3) . . . . ?
C1 C6 C8 C9 154.9(2) . . . . ?
C7 C8 C9 C10 -6.3(4) . . . . ?
C6 C8 C9 C10 172.3(2) . . . . ?
C8 C9 C10 C11 -2.3(4) . . . . ?
C9 C10 C11 C12 6.0(4) . . . . ?
C10 C11 C12 C7 -1.1(4) . . . . ?
C10 C11 C12 C13 179.6(2) . . . . ?
C8 C7 C12 C11 -7.4(3) . . . . ?
Fe1 C7 C12 C11 170.18(19) . . . . ?
C8 C7 C12 C13 171.92(19) . . . . ?
Fe1 C7 C12 C13 -10.5(2) . . . . ?
C11 C12 C13 N1 -176.3(2) . . . . ?
C7 C12 C13 N1 4.4(3) . . . . ?
N1 C14 C15 P1 47.0(2) . . . . ?
C21 C16 C17 C18 -1.0(4) . . . . ?
P1 C16 C17 C18 175.2(2) . . . . ?
C16 C17 C18 C19 1.2(5) . . . . ?
C17 C18 C19 C20 -0.3(5) . . . . ?
C18 C19 C20 C21 -0.8(4) . . . . ?
C19 C20 C21 C16 1.0(4) . . . . ?
C17 C16 C21 C20 -0.1(4) . . . . ?
P1 C16 C21 C20 -176.3(2) . . . . ?
C27 C22 C23 C24 0.1(4) . . . . ?
P1 C22 C23 C24 179.41(19) . . . . ?
C22 C23 C24 C25 -0.8(4) . . . . ?
C23 C24 C25 C26 0.4(4) . . . . ?
C24 C25 C26 C27 0.5(4) . . . . ?
C25 C26 C27 C22 -1.1(4) . . . . ?
C23 C22 C27 C26 0.8(4) . . . . ?
P1 C22 C27 C26 -178.45(19) . . . . ?
C36 C31 C32 C33 -1.2(4) . . . . ?
P2 C31 C32 C33 174.43(19) . . . . ?
C31 C32 C33 C34 0.6(4) . . . . ?
C32 C33 C34 C35 0.3(4) . . . . ?
C33 C34 C35 C36 -0.5(4) . . . . ?
C34 C35 C36 C31 -0.1(4) . . . . ?
C32 C31 C36 C35 0.9(3) . . . . ?
P2 C31 C36 C35 -174.74(18) . . . . ?
C12 C13 N1 C14 -177.87(19) . . . . ?
C12 C13 N1 Fe1 4.1(3) . . . . ?
C15 C14 N1 C13 152.3(2) . . . . ?
C15 C14 N1 Fe1 -29.8(2) . . . . ?
C17 C16 P1 C22 -115.1(2) . . . . ?
C21 C16 P1 C22 61.1(2) . . . . ?
C17 C16 P1 C15 138.5(2) . . . . ?
C21 C16 P1 C15 -45.3(2) . . . . ?
C17 C16 P1 Fe1 29.2(2) . . . . ?
C21 C16 P1 Fe1 -154.57(17) . . . . ?
C23 C22 P1 C16 62.4(2) . . . . ?
C27 C22 P1 C16 -118.4(2) . . . . ?
C23 C22 P1 C15 169.94(19) . . . . ?
C27 C22 P1 C15 -10.8(2) . . . . ?
C23 C22 P1 Fe1 -79.3(2) . . . . ?
C27 C22 P1 Fe1 99.9(2) . . . . ?
C14 C15 P1 C16 -168.76(17) . . . . ?
C14 C15 P1 C22 87.89(19) . . . . ?
C14 C15 P1 Fe1 -42.95(17) . . . . ?
C32 C31 P2 C29 141.8(2) . . . . ?
C36 C31 P2 C29 -42.7(2) . . . . ?
C32 C31 P2 C30 38.6(2) . . . . ?
C36 C31 P2 C30 -145.87(19) . . . . ?
C32 C31 P2 Fe1 -87.3(2) . . . . ?
C36 C31 P2 Fe1 88.25(18) . . . . ?
C2 C1 S1 Fe1 -155.09(15) . . . . ?
C6 C1 S1 Fe1 28.1(2) . . . . ?
O1 C28 Fe1 N1 111(3) . . . . ?
O1 C28 Fe1 C7 30(3) . . . . ?
O1 C28 Fe1 P1 -166(3) . . . . ?
O1 C28 Fe1 S1 -64(3) . . . . ?
O1 C28 Fe1 P2 -16(3) . . . . ?
C13 N1 Fe1 C28 -92.20(18) . . . . ?
C14 N1 Fe1 C28 89.85(19) . . . . ?
C13 N1 Fe1 C7 -7.96(17) . . . . ?
C14 N1 Fe1 C7 174.10(18) . . . . ?
C13 N1 Fe1 P1 178.93(16) . . . . ?
C14 N1 Fe1 P1 0.99(16) . . . . ?
C13 N1 Fe1 S1 41.4(6) . . . . ?
C14 N1 Fe1 S1 -136.6(4) . . . . ?
C13 N1 Fe1 P2 77.77(16) . . . . ?
C14 N1 Fe1 P2 -100.17(17) . . . . ?
C8 C7 Fe1 C28 -75.7(2) . . . . ?
C12 C7 Fe1 C28 107.11(16) . . . . ?
C8 C7 Fe1 N1 -173.1(2) . . . . ?
C12 C7 Fe1 N1 9.79(15) . . . . ?
C8 C7 Fe1 P1 -147.71(18) . . . . ?
C12 C7 Fe1 P1 35.1(3) . . . . ?
C8 C7 Fe1 S1 12.2(2) . . . . ?
C12 C7 Fe1 S1 -165.00(15) . . . . ?
C8 C7 Fe1 P2 95.3(2) . . . . ?
C12 C7 Fe1 P2 -81.88(15) . . . . ?
C16 P1 Fe1 C28 37.98(11) . . . . ?
C22 P1 Fe1 C28 172.00(12) . . . . ?
C15 P1 Fe1 C28 -74.79(11) . . . . ?
C16 P1 Fe1 N1 134.59(10) . . . . ?
C22 P1 Fe1 N1 -91.39(11) . . . . ?
C15 P1 Fe1 N1 21.82(10) . . . . ?
C16 P1 Fe1 C7 109.4(3) . . . . ?
C22 P1 Fe1 C7 -116.6(3) . . . . ?
C15 P1 Fe1 C7 -3.4(3) . . . . ?
C16 P1 Fe1 S1 -50.12(9) . . . . ?
C22 P1 Fe1 S1 83.90(10) . . . . ?
C15 P1 Fe1 S1 -162.89(8) . . . . ?
C16 P1 Fe1 P2 -135.58(9) . . . . ?
C22 P1 Fe1 P2 -1.56(10) . . . . ?
C15 P1 Fe1 P2 111.65(8) . . . . ?
C1 S1 Fe1 C28 56.95(11) . . . . ?
C1 S1 Fe1 N1 -77.0(5) . . . . ?
C1 S1 Fe1 C7 -28.20(10) . . . . ?
C1 S1 Fe1 P1 146.18(8) . . . . ?
C1 S1 Fe1 P2 -113.65(8) . . . . ?
C29 P2 Fe1 C28 -98.3(4) . . . . ?
C30 P2 Fe1 C28 19.1(4) . . . . ?
C31 P2 Fe1 C28 138.7(4) . . . . ?
C29 P2 Fe1 N1 134.38(12) . . . . ?
C30 P2 Fe1 N1 -108.16(11) . . . . ?
C31 P2 Fe1 N1 11.44(11) . . . . ?
C29 P2 Fe1 C7 -144.07(13) . . . . ?
C30 P2 Fe1 C7 -26.61(12) . . . . ?
C31 P2 Fe1 C7 93.00(11) . . . . ?
C29 P2 Fe1 P1 50.59(11) . . . . ?
C30 P2 Fe1 P1 168.05(10) . . . . ?
C31 P2 Fe1 P1 -72.35(9) . . . . ?
C29 P2 Fe1 S1 -49.71(11) . . . . ?
C30 P2 Fe1 S1 67.75(10) . . . . ?
C31 P2 Fe1 S1 -172.64(9) . . . . ?
C40B C37 C38 C39 37.5(10) . . . . ?
C37 C38 C39 O2B 148.6(9) . . . 2_755 ?
C37 C38 C39 C40A 148.6(9) . . . 2_755 ?
C37 C38 C39 C40A -34.1(10) . . . . ?
C37 C38 C39 C38 21.6(12) . . . 2_755 ?
O2B C39 C40A C40B -179(100) 2_755 . . . ?
C40A C39 C40A C40B -179(100) 2_755 . . . ?
C38 C39 C40A C40B -14.2(8) 2_755 . . . ?
C38 C39 C40A C40B 17.5(9) . . . . ?
C38 C37 C40B C40A -30.1(9) . . . . ?
C39 C40A C40B C37 8.0(10) . . . . ?
O3A C41A C42A C43A 14.0(8) . . . . ?
C41A C42A C43A C44A 13.6(7) . . . . ?
C42A C43A C44A O3A -36.4(6) . . . . ?
C42A C41A O3A C44A -39.5(6) . . . . ?
C43A C44A O3A C41A 47.3(6) . . . . ?
C43B C42B C41C C41B -34(2) . . . . ?
C48 C45 C46 C47 33.7(19) 2_756 . . . ?
O4 C45 C46 C47 -16.5(19) 2_756 . . . ?
C47 C45 C46 C47 -16.5(19) 2_756 . . . ?
O4 C45 C46 C48 -50.2(11) 2_756 . . 2_756 ?
C47 C45 C46 C48 -50.2(11) 2_756 . . 2_756 ?
C45 C46 C47 C48 26(2) . . . . ?
C48 C46 C47 C48 51(2) 2_756 . . . ?
C45 C46 C47 C45 81.4(11) . . . 2_756 ?
C48 C46 C47 C45 107.0(17) 2_756 . . 2_756 ?
C45 C46 C47 C48 -25.6(13) . . . 2_756 ?
C46 C47 C48 C45 79.5(17) . . . 2_756 ?
C48 C47 C48 C45 127.8(10) 2_756 . . 2_756 ?
C45 C47 C48 O4 -100.6(16) 2_756 . . 2_756 ?
C46 C47 C48 O4 -21(3) . . . 2_756 ?
C48 C47 C48 O4 27.2(18) 2_756 . . 2_756 ?
C45 C47 C48 C47 -100.6(16) 2_756 . . 2_756 ?
C46 C47 C48 C47 -21(3) . . . 2_756 ?
C48 C47 C48 C47 27.2(18) 2_756 . . 2_756 ?
C45 C47 C48 C46 -51.3(13) 2_756 . . 2_756 ?
C46 C47 C48 C46 28(3) . . . 2_756 ?
C48 C47 C48 C46 76.5(17) 2_756 . . 2_756 ?
C45 C47 C48 C48 -127.8(10) 2_756 . . 2_756 ?
C46 C47 C48 C48 -48.3(12) . . . 2_756 ?

#==============================================================================

