# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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-PyBPT-P2_ox
_database_code_depnum_ccdc_archive 'CCDC 1496768'
_audit_update_record             
;
2016-07-29 deposited with the CCDC.
2016-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013

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

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H33 Fe N O P2 S, F6 P'
_chemical_formula_sum            'C34 H33 F6 Fe N O P3 S'
_chemical_formula_weight         766.43

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

# CRYSTAL DATA

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.3243(4)
_cell_length_b                   30.8976(15)
_cell_length_c                   11.4402(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.022(3)
_cell_angle_gamma                90
_cell_volume                     3295.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    153
_cell_measurement_reflns_used    7400
_cell_measurement_theta_min      3.0897
_cell_measurement_theta_max      27.4391

_exptl_crystal_description       Prism
_exptl_crystal_colour            'Dark Green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_F_000             1572
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.731
_shelx_estimated_absorpt_T_min   0.862
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9278
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

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

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      153
_diffrn_radiation_wavelength     0.710747
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_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_measurement_method       ω
_diffrn_radiation_detector       CCD
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_source_current           24.0000
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            33733
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.090
_diffrn_reflns_theta_max         27.417
_diffrn_reflns_theta_full        27.500
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -115.0000 - 65.0000
	     Image width: 0.5000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 54.9196
	          2theta: -25.2326
scan:
	Number of images: 360
	           Slice: -115.0000 - 65.0000
	     Image width: 0.5000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 54.9196
	          2theta: -25.2326
scan:
	Number of images: 360
	           Slice: -115.0000 - 65.0000
	     Image width: 0.5000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 54.9196
	          2theta: -25.2326
;
_reflns_number_total             7440
_reflns_number_gt                6077
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

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

_computing_data_collection       '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-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

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

# REFINEMENT DATA

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0519P)²+4.8824P] 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         7440
_refine_ls_number_parameters     556
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1247
_refine_ls_wR_factor_gt          0.1164
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

_refine_diff_density_max         1.797
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.076

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

# 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2322(3) 0.03636(9) 0.7363(2) 0.0248(6) Uani 1 1 d . . . . .
C2 C 0.2247(3) -0.00611(9) 0.7792(2) 0.0282(6) Uani 1 1 d . . . . .
C3 C 0.1075(3) -0.02019(10) 0.8401(3) 0.0314(6) Uani 1 1 d . . . . .
C4 C -0.0058(3) 0.00796(11) 0.8578(3) 0.0318(6) Uani 1 1 d . . . . .
C5 C 0.0025(3) 0.05027(10) 0.8182(2) 0.0273(6) Uani 1 1 d . . . . .
C6 C 0.1216(3) 0.06603(9) 0.7583(2) 0.0233(5) Uani 1 1 d . . . . .
C7 C 0.2020(3) 0.12748(8) 0.6254(2) 0.0220(5) Uani 1 1 d . . . . .
C8 C 0.1250(3) 0.11213(9) 0.7220(2) 0.0236(5) Uani 1 1 d . . . . .
C9 C 0.0436(3) 0.14152(10) 0.7865(3) 0.0284(6) Uani 1 1 d . . . . .
C10 C 0.0283(3) 0.18440(10) 0.7540(3) 0.0322(7) Uani 1 1 d . . . . .
C11 C 0.0893(3) 0.19883(10) 0.6519(3) 0.0318(6) Uani 1 1 d . . . . .
C12 C 0.1741(3) 0.17055(9) 0.5882(2) 0.0242(5) Uani 1 1 d . . . . .
C13 C 0.2410(3) 0.18335(9) 0.4790(2) 0.0261(6) Uani 1 1 d . . . . .
C14 C 0.2119(3) 0.22144(10) 0.4173(3) 0.0313(6) Uani 1 1 d . . . . .
C15 C 0.2800(3) 0.22918(10) 0.3139(3) 0.0359(7) Uani 1 1 d . . . . .
C16 C 0.3784(4) 0.19961(10) 0.2732(3) 0.0352(7) Uani 1 1 d . . . . .
C17 C 0.4037(3) 0.16264(10) 0.3370(3) 0.0292(6) Uani 1 1 d . . . . .
C18 C 0.5206(3) 0.08162(9) 0.4636(3) 0.0290(6) Uani 1 1 d . . . . .
C19 C 0.6766(4) 0.11070(13) 0.7081(4) 0.0402(8) Uani 1 1 d . . . . .
C20 C 0.4497(4) 0.16251(12) 0.7889(3) 0.0358(7) Uani 1 1 d . . . . .
C21 C 0.5992(3) 0.18742(11) 0.5821(3) 0.0345(7) Uani 1 1 d . . . . .
C22 C 0.5402(4) 0.22854(12) 0.5933(3) 0.0464(9) Uani 1 1 d . . . . .
C23 C 0.5994(6) 0.26375(16) 0.5377(5) 0.0728(15) Uani 1 1 d . . . . .
C24 C 0.7165(7) 0.2584(2) 0.4705(5) 0.090(2) Uani 1 1 d . . . . .
C25 C 0.7749(5) 0.2180(3) 0.4547(5) 0.0822(19) Uani 1 1 d . . . . .
C26 C 0.7167(4) 0.18183(18) 0.5113(4) 0.0585(11) Uani 1 1 d . . . . .
C27 C 0.1781(6) 0.01121(13) 0.4415(3) 0.0516(11) Uani 1 1 d . . . . .
C28 C 0.0199(4) 0.08996(17) 0.4161(4) 0.0487(10) Uani 1 1 d . . . . .
C29 C 0.2526(3) 0.06967(9) 0.2631(2) 0.0270(6) Uani 1 1 d . . . . .
C30 C 0.1897(4) 0.09774(11) 0.1821(3) 0.0358(7) Uani 1 1 d . . . . .
C31 C 0.2336(5) 0.09718(14) 0.0669(3) 0.0518(10) Uani 1 1 d . . . . .
C32 C 0.3387(5) 0.06960(17) 0.0325(3) 0.0581(12) Uani 1 1 d . . . . .
C33 C 0.4031(4) 0.04200(16) 0.1113(3) 0.0554(11) Uani 1 1 d . . . . .
C34 C 0.3606(4) 0.04176(12) 0.2268(3) 0.0379(7) Uani 1 1 d . . . . .
N1 N 0.3358(2) 0.15406(7) 0.4376(2) 0.0236(5) Uani 1 1 d . . . . .
O1 O 0.6234(2) 0.06889(8) 0.4232(2) 0.0402(5) Uani 1 1 d . . . . .
F1 F 0.7647(4) 0.19502(10) 0.1449(2) 0.0921(10) Uani 1 1 d . . . . .
F2 F 0.7016(4) 0.10741(10) 0.0038(3) 0.0991(11) Uani 1 1 d . . . . .
F3 F 0.8989(3) 0.13743(12) 0.0850(3) 0.0970(11) Uani 1 1 d . . . . .
F4 F 0.7025(4) 0.12560(11) 0.1946(2) 0.0922(10) Uani 1 1 d . . . . .
F5 F 0.5713(3) 0.16332(15) 0.0630(3) 0.1120(13) Uani 1 1 d . . . . .
F6 F 0.7684(3) 0.17593(7) -0.04523(19) 0.0543(6) Uani 1 1 d . . . . .
P1 P 0.52185(7) 0.14112(2) 0.65523(6) 0.02434(16) Uani 1 1 d . . . . .
P2 P 0.20131(8) 0.06880(2) 0.41532(6) 0.02633(17) Uani 1 1 d . . . . .
P3 P 0.73773(12) 0.15158(4) 0.07554(9) 0.0516(3) Uani 1 1 d . . . . .
S1 S 0.38696(7) 0.04818(2) 0.65812(6) 0.02650(16) Uani 1 1 d . . . . .
Fe1 Fe 0.36415(4) 0.10174(2) 0.53882(3) 0.02108(11) Uani 1 1 d . . . . .
H2 H 0.304(4) -0.0248(12) 0.766(3) 0.043(10) Uiso 1 1 d . . . . .
H3 H 0.100(4) -0.0479(12) 0.869(3) 0.036(9) Uiso 1 1 d . . . . .
H4 H -0.091(4) -0.0006(11) 0.899(3) 0.037(9) Uiso 1 1 d . . . . .
H5 H -0.077(4) 0.0681(11) 0.833(3) 0.038(9) Uiso 1 1 d . . . . .
H9 H 0.002(3) 0.1330(10) 0.856(3) 0.025(8) Uiso 1 1 d . . . . .
H10 H -0.019(4) 0.2027(11) 0.798(3) 0.035(9) Uiso 1 1 d . . . . .
H11 H 0.080(3) 0.2273(11) 0.627(3) 0.026(8) Uiso 1 1 d . . . . .
H14 H 0.151(4) 0.2385(12) 0.447(3) 0.036(9) Uiso 1 1 d . . . . .
H15 H 0.259(4) 0.2561(11) 0.271(3) 0.036(9) Uiso 1 1 d . . . . .
H16 H 0.426(4) 0.2031(11) 0.206(3) 0.037(9) Uiso 1 1 d . . . . .
H17 H 0.471(3) 0.1426(10) 0.310(3) 0.028(8) Uiso 1 1 d . . . . .
H19A H 0.734(5) 0.1288(14) 0.744(4) 0.052(11) Uiso 1 1 d . . . . .
H19B H 0.726(4) 0.0989(13) 0.646(4) 0.049(11) Uiso 1 1 d . . . . .
H19C H 0.648(5) 0.0884(14) 0.761(4) 0.060(12) Uiso 1 1 d . . . . .
H20A H 0.522(4) 0.1754(11) 0.827(3) 0.037(9) Uiso 1 1 d . . . . .
H20B H 0.419(5) 0.1387(15) 0.837(4) 0.064(13) Uiso 1 1 d . . . . .
H20C H 0.370(4) 0.1800(12) 0.770(3) 0.047(10) Uiso 1 1 d . . . . .
H22 H 0.461(4) 0.2335(12) 0.644(3) 0.046(11) Uiso 1 1 d . . . . .
H23 H 0.561(6) 0.2950(18) 0.544(4) 0.087(16) Uiso 1 1 d . . . . .
H24 H 0.751(6) 0.284(2) 0.433(5) 0.108(19) Uiso 1 1 d . . . . .
H25 H 0.842(6) 0.2078(19) 0.406(5) 0.095(19) Uiso 1 1 d . . . . .
H26 H 0.750(5) 0.1548(14) 0.496(4) 0.052(13) Uiso 1 1 d . . . . .
H27A H 0.139(5) 0.0080(15) 0.518(4) 0.069(14) Uiso 1 1 d . . . . .
H27B H 0.277(6) -0.0038(17) 0.434(5) 0.087(17) Uiso 1 1 d . . . . .
H27C H 0.117(4) 0.0006(13) 0.382(4) 0.054(11) Uiso 1 1 d . . . . .
H28A H -0.019(5) 0.0831(14) 0.496(4) 0.060(12) Uiso 1 1 d . . . . .
H28B H -0.035(4) 0.0748(13) 0.359(4) 0.050(11) Uiso 1 1 d . . . . .
H28C H 0.022(5) 0.1180(15) 0.400(4) 0.055(13) Uiso 1 1 d . . . . .
H30 H 0.116(4) 0.1163(11) 0.207(3) 0.032(9) Uiso 1 1 d . . . . .
H31 H 0.182(5) 0.1167(16) 0.010(4) 0.081(15) Uiso 1 1 d . . . . .
H32 H 0.367(5) 0.0678(15) -0.050(4) 0.070(13) Uiso 1 1 d . . . . .
H33 H 0.485(5) 0.0221(15) 0.091(4) 0.068(13) Uiso 1 1 d . . . . .
H34 H 0.407(5) 0.0214(14) 0.284(4) 0.067(13) 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(4) . ?
C1 C6 1.406(4) . ?
C1 S1 1.750(3) . ?
C2 C3 1.376(4) . ?
C2 H2 0.95(4) . ?
C3 C4 1.386(5) . ?
C3 H3 0.92(4) . ?
C4 C5 1.386(4) . ?
C4 H4 0.97(4) . ?
C5 C6 1.403(4) . ?
C5 H5 0.94(4) . ?
C6 C8 1.484(4) . ?
C7 C8 1.411(4) . ?
C7 C12 1.420(4) . ?
C7 Fe1 1.988(3) . ?
C8 C9 1.402(4) . ?
C9 C10 1.383(4) . ?
C9 H9 0.93(3) . ?
C10 C11 1.382(5) . ?
C10 H10 0.88(4) . ?
C11 C12 1.394(4) . ?
C11 H11 0.93(3) . ?
C12 C13 1.460(4) . ?
C13 N1 1.356(4) . ?
C13 C14 1.397(4) . ?
C14 C15 1.373(5) . ?
C14 H14 0.85(4) . ?
C15 C16 1.381(5) . ?
C15 H15 0.99(3) . ?
C16 C17 1.374(4) . ?
C16 H16 0.90(4) . ?
C17 N1 1.350(4) . ?
C17 H17 0.94(3) . ?
C18 O1 1.141(4) . ?
C18 Fe1 1.817(3) . ?
C19 P1 1.817(3) . ?
C19 H19A 0.87(4) . ?
C19 H19B 0.93(4) . ?
C19 H19C 0.96(4) . ?
C20 P1 1.807(3) . ?
C20 H20A 0.89(4) . ?
C20 H20B 0.96(5) . ?
C20 H20C 0.94(4) . ?
C21 C26 1.385(5) . ?
C21 C22 1.391(5) . ?
C21 P1 1.813(3) . ?
C22 C23 1.380(6) . ?
C22 H22 0.96(4) . ?
C23 C24 1.356(9) . ?
C23 H23 1.04(5) . ?
C24 C25 1.375(9) . ?
C24 H24 0.97(6) . ?
C25 C26 1.405(7) . ?
C25 H25 0.90(6) . ?
C26 H26 0.91(4) . ?
C27 P2 1.818(4) . ?
C27 H27A 0.96(5) . ?
C27 H27B 1.04(6) . ?
C27 H27C 0.94(4) . ?
C28 P2 1.814(4) . ?
C28 H28A 1.01(4) . ?
C28 H28B 0.95(4) . ?
C28 H28C 0.89(4) . ?
C29 C30 1.391(4) . ?
C29 C34 1.394(4) . ?
C29 P2 1.815(3) . ?
C30 C31 1.387(5) . ?
C30 H30 0.94(3) . ?
C31 C32 1.362(6) . ?
C31 H31 1.00(5) . ?
C32 C33 1.372(6) . ?
C32 H32 0.98(5) . ?
C33 C34 1.386(5) . ?
C33 H33 1.01(5) . ?
C34 H34 1.00(5) . ?
N1 Fe1 2.003(2) . ?
F1 P3 1.577(3) . ?
F2 P3 1.625(3) . ?
F3 P3 1.567(3) . ?
F4 P3 1.620(3) . ?
F5 P3 1.598(3) . ?
F6 P3 1.603(2) . ?
P1 Fe1 2.3123(8) . ?
P2 Fe1 2.2937(8) . ?
S1 Fe1 2.1532(8) . ?

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 120.4(3) . . ?
C2 C1 S1 114.9(2) . . ?
C6 C1 S1 124.7(2) . . ?
C3 C2 C1 121.2(3) . . ?
C3 C2 H2 121(2) . . ?
C1 C2 H2 118(2) . . ?
C2 C3 C4 119.3(3) . . ?
C2 C3 H3 123(2) . . ?
C4 C3 H3 118(2) . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 118(2) . . ?
C3 C4 H4 122(2) . . ?
C4 C5 C6 122.4(3) . . ?
C4 C5 H5 117(2) . . ?
C6 C5 H5 121(2) . . ?
C5 C6 C1 116.8(3) . . ?
C5 C6 C8 119.4(2) . . ?
C1 C6 C8 123.8(2) . . ?
C8 C7 C12 117.2(2) . . ?
C8 C7 Fe1 131.1(2) . . ?
C12 C7 Fe1 111.26(19) . . ?
C9 C8 C7 118.8(3) . . ?
C9 C8 C6 117.4(3) . . ?
C7 C8 C6 123.8(2) . . ?
C10 C9 C8 122.2(3) . . ?
C10 C9 H9 117.5(19) . . ?
C8 C9 H9 120(2) . . ?
C11 C10 C9 119.7(3) . . ?
C11 C10 H10 120(2) . . ?
C9 C10 H10 121(2) . . ?
C10 C11 C12 119.1(3) . . ?
C10 C11 H11 122(2) . . ?
C12 C11 H11 119(2) . . ?
C11 C12 C7 122.2(3) . . ?
C11 C12 C13 122.2(3) . . ?
C7 C12 C13 115.6(2) . . ?
N1 C13 C14 120.5(3) . . ?
N1 C13 C12 114.1(2) . . ?
C14 C13 C12 125.4(3) . . ?
C15 C14 C13 119.6(3) . . ?
C15 C14 H14 124(2) . . ?
C13 C14 H14 116(2) . . ?
C14 C15 C16 119.7(3) . . ?
C14 C15 H15 119(2) . . ?
C16 C15 H15 121(2) . . ?
C17 C16 C15 118.7(3) . . ?
C17 C16 H16 118(2) . . ?
C15 C16 H16 123(2) . . ?
N1 C17 C16 122.5(3) . . ?
N1 C17 H17 119(2) . . ?
C16 C17 H17 119(2) . . ?
O1 C18 Fe1 175.5(3) . . ?
P1 C19 H19A 107(3) . . ?
P1 C19 H19B 110(2) . . ?
H19A C19 H19B 108(4) . . ?
P1 C19 H19C 111(3) . . ?
H19A C19 H19C 110(4) . . ?
H19B C19 H19C 111(4) . . ?
P1 C20 H20A 106(2) . . ?
P1 C20 H20B 109(3) . . ?
H20A C20 H20B 108(3) . . ?
P1 C20 H20C 109(2) . . ?
H20A C20 H20C 116(3) . . ?
H20B C20 H20C 109(3) . . ?
C26 C21 C22 119.1(4) . . ?
C26 C21 P1 119.8(3) . . ?
C22 C21 P1 121.1(3) . . ?
C23 C22 C21 121.0(5) . . ?
C23 C22 H22 118(2) . . ?
C21 C22 H22 121(2) . . ?
C24 C23 C22 119.8(5) . . ?
C24 C23 H23 116(3) . . ?
C22 C23 H23 124(3) . . ?
C23 C24 C25 120.7(5) . . ?
C23 C24 H24 115(4) . . ?
C25 C24 H24 124(4) . . ?
C24 C25 C26 120.3(5) . . ?
C24 C25 H25 133(4) . . ?
C26 C25 H25 107(4) . . ?
C21 C26 C25 119.1(5) . . ?
C21 C26 H26 120(3) . . ?
C25 C26 H26 121(3) . . ?
P2 C27 H27A 108(3) . . ?
P2 C27 H27B 108(3) . . ?
H27A C27 H27B 113(4) . . ?
P2 C27 H27C 107(3) . . ?
H27A C27 H27C 112(4) . . ?
H27B C27 H27C 108(4) . . ?
P2 C28 H28A 106(2) . . ?
P2 C28 H28B 108(2) . . ?
H28A C28 H28B 109(3) . . ?
P2 C28 H28C 109(3) . . ?
H28A C28 H28C 114(4) . . ?
H28B C28 H28C 110(4) . . ?
C30 C29 C34 119.1(3) . . ?
C30 C29 P2 122.2(2) . . ?
C34 C29 P2 118.7(2) . . ?
C31 C30 C29 119.8(3) . . ?
C31 C30 H30 122(2) . . ?
C29 C30 H30 119(2) . . ?
C32 C31 C30 120.6(4) . . ?
C32 C31 H31 122(3) . . ?
C30 C31 H31 118(3) . . ?
C31 C32 C33 120.5(3) . . ?
C31 C32 H32 121(3) . . ?
C33 C32 H32 118(3) . . ?
C32 C33 C34 120.1(4) . . ?
C32 C33 H33 123(3) . . ?
C34 C33 H33 117(3) . . ?
C33 C34 C29 120.0(3) . . ?
C33 C34 H34 120(3) . . ?
C29 C34 H34 120(3) . . ?
C17 N1 C13 119.0(2) . . ?
C17 N1 Fe1 126.3(2) . . ?
C13 N1 Fe1 114.62(18) . . ?
C20 P1 C21 105.02(17) . . ?
C20 P1 C19 102.30(18) . . ?
C21 P1 C19 103.97(17) . . ?
C20 P1 Fe1 115.94(11) . . ?
C21 P1 Fe1 113.82(10) . . ?
C19 P1 Fe1 114.37(13) . . ?
C28 P2 C29 105.14(17) . . ?
C28 P2 C27 103.8(2) . . ?
C29 P2 C27 101.94(16) . . ?
C28 P2 Fe1 116.38(13) . . ?
C29 P2 Fe1 113.68(9) . . ?
C27 P2 Fe1 114.35(14) . . ?
F3 P3 F1 93.4(2) . . ?
F3 P3 F5 176.7(2) . . ?
F1 P3 F5 89.9(2) . . ?
F3 P3 F6 90.28(15) . . ?
F1 P3 F6 90.27(15) . . ?
F5 P3 F6 90.21(16) . . ?
F3 P3 F4 90.73(17) . . ?
F1 P3 F4 91.81(18) . . ?
F5 P3 F4 88.67(19) . . ?
F6 P3 F4 177.63(18) . . ?
F3 P3 F2 89.5(2) . . ?
F1 P3 F2 177.2(2) . . ?
F5 P3 F2 87.3(2) . . ?
F6 P3 F2 89.86(15) . . ?
F4 P3 F2 88.00(18) . . ?
C1 S1 Fe1 114.30(10) . . ?
C18 Fe1 C7 175.68(12) . . ?
C18 Fe1 N1 95.81(11) . . ?
C7 Fe1 N1 82.60(10) . . ?
C18 Fe1 S1 88.06(9) . . ?
C7 Fe1 S1 93.40(8) . . ?
N1 Fe1 S1 175.66(7) . . ?
C18 Fe1 P2 94.85(9) . . ?
C7 Fe1 P2 89.04(8) . . ?
N1 Fe1 P2 85.57(7) . . ?
S1 Fe1 P2 96.10(3) . . ?
C18 Fe1 P1 86.86(9) . . ?
C7 Fe1 P1 89.09(8) . . ?
N1 Fe1 P1 89.10(7) . . ?
S1 Fe1 P1 89.13(3) . . ?
P2 Fe1 P1 174.54(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 2.2(4) . . . . ?
S1 C1 C2 C3 -178.5(2) . . . . ?
C1 C2 C3 C4 0.9(4) . . . . ?
C2 C3 C4 C5 -2.5(4) . . . . ?
C3 C4 C5 C6 1.0(4) . . . . ?
C4 C5 C6 C1 2.0(4) . . . . ?
C4 C5 C6 C8 -177.9(3) . . . . ?
C2 C1 C6 C5 -3.5(4) . . . . ?
S1 C1 C6 C5 177.3(2) . . . . ?
C2 C1 C6 C8 176.4(2) . . . . ?
S1 C1 C6 C8 -2.8(4) . . . . ?
C12 C7 C8 C9 -9.7(4) . . . . ?
Fe1 C7 C8 C9 162.1(2) . . . . ?
C12 C7 C8 C6 168.5(2) . . . . ?
Fe1 C7 C8 C6 -19.7(4) . . . . ?
C5 C6 C8 C9 25.3(4) . . . . ?
C1 C6 C8 C9 -154.6(3) . . . . ?
C5 C6 C8 C7 -152.9(3) . . . . ?
C1 C6 C8 C7 27.1(4) . . . . ?
C7 C8 C9 C10 4.5(4) . . . . ?
C6 C8 C9 C10 -173.9(3) . . . . ?
C8 C9 C10 C11 3.0(4) . . . . ?
C9 C10 C11 C12 -4.8(4) . . . . ?
C10 C11 C12 C7 -1.0(4) . . . . ?
C10 C11 C12 C13 179.5(3) . . . . ?
C8 C7 C12 C11 8.2(4) . . . . ?
Fe1 C7 C12 C11 -165.2(2) . . . . ?
C8 C7 C12 C13 -172.2(2) . . . . ?
Fe1 C7 C12 C13 14.4(3) . . . . ?
C11 C12 C13 N1 171.1(3) . . . . ?
C7 C12 C13 N1 -8.5(3) . . . . ?
C11 C12 C13 C14 -10.4(4) . . . . ?
C7 C12 C13 C14 170.0(3) . . . . ?
N1 C13 C14 C15 0.0(4) . . . . ?
C12 C13 C14 C15 -178.5(3) . . . . ?
C13 C14 C15 C16 -1.1(4) . . . . ?
C14 C15 C16 C17 1.0(5) . . . . ?
C15 C16 C17 N1 0.3(5) . . . . ?
C26 C21 C22 C23 -1.9(5) . . . . ?
P1 C21 C22 C23 179.9(3) . . . . ?
C21 C22 C23 C24 0.4(6) . . . . ?
C22 C23 C24 C25 1.7(8) . . . . ?
C23 C24 C25 C26 -2.2(8) . . . . ?
C22 C21 C26 C25 1.4(6) . . . . ?
P1 C21 C26 C25 179.6(3) . . . . ?
C24 C25 C26 C21 0.6(7) . . . . ?
C34 C29 C30 C31 0.8(5) . . . . ?
P2 C29 C30 C31 179.7(3) . . . . ?
C29 C30 C31 C32 -0.5(5) . . . . ?
C30 C31 C32 C33 -0.2(6) . . . . ?
C31 C32 C33 C34 0.5(6) . . . . ?
C32 C33 C34 C29 -0.2(6) . . . . ?
C30 C29 C34 C33 -0.4(5) . . . . ?
P2 C29 C34 C33 -179.3(3) . . . . ?
C16 C17 N1 C13 -1.5(4) . . . . ?
C16 C17 N1 Fe1 -179.5(2) . . . . ?
C14 C13 N1 C17 1.3(4) . . . . ?
C12 C13 N1 C17 179.9(2) . . . . ?
C14 C13 N1 Fe1 179.6(2) . . . . ?
C12 C13 N1 Fe1 -1.8(3) . . . . ?
C26 C21 P1 C20 149.6(3) . . . . ?
C22 C21 P1 C20 -32.3(3) . . . . ?
C26 C21 P1 C19 42.5(3) . . . . ?
C22 C21 P1 C19 -139.4(3) . . . . ?
C26 C21 P1 Fe1 -82.6(3) . . . . ?
C22 C21 P1 Fe1 95.6(3) . . . . ?
C30 C29 P2 C28 24.5(3) . . . . ?
C34 C29 P2 C28 -156.6(3) . . . . ?
C30 C29 P2 C27 132.5(3) . . . . ?
C34 C29 P2 C27 -48.6(3) . . . . ?
C30 C29 P2 Fe1 -103.9(2) . . . . ?
C34 C29 P2 Fe1 75.0(3) . . . . ?
C2 C1 S1 Fe1 157.21(18) . . . . ?
C6 C1 S1 Fe1 -23.5(3) . . . . ?

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

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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-m-apyBPT-P2_ox
_database_code_depnum_ccdc_archive 'CCDC 1496769'
_audit_update_record             
;
2016-07-29 deposited with the CCDC.
2016-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013

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

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H34 Fe N2 O P2 S, F6 P'
_chemical_formula_sum            'C34 H34 F6 Fe N2 O P3 S'
_chemical_formula_weight         781.45

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

# CRYSTAL DATA

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.4165(6)
_cell_length_b                   31.156(2)
_cell_length_c                   11.4963(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.943(4)
_cell_angle_gamma                90
_cell_volume                     3364.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    133
_cell_measurement_reflns_used    5762
_cell_measurement_theta_min      3.0062
_cell_measurement_theta_max      27.4546

_exptl_crystal_description       Prism
_exptl_crystal_colour            'Dark Green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_F_000             1604
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.719
_shelx_estimated_absorpt_T_min   0.852
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9341
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

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

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      133
_diffrn_radiation_wavelength     0.710747
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_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_measurement_method       ω
_diffrn_radiation_detector       CCD
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_source_current           24.0000
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            34531
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.006
_diffrn_reflns_theta_max         27.448
_diffrn_reflns_theta_full        27.500
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -115.0000 - 65.0000
	     Image width: 0.5000
	        Exp time: 24.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 54.9166
	          2theta: -25.2717
scan:
	Number of images: 360
	           Slice: -115.0000 - 65.0000
	     Image width: 0.5000
	        Exp time: 24.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 54.9166
	          2theta: -25.2717
scan:
	Number of images: 360
	           Slice: -115.0000 - 65.0000
	     Image width: 0.5000
	        Exp time: 24.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 54.9166
	          2theta: -25.2717
;
_reflns_number_total             7641
_reflns_number_gt                5482
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

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

_computing_data_collection       '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-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

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

# REFINEMENT DATA

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0372P)²+7.2427P] 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         7641
_refine_ls_number_parameters     569
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1335
_refine_ls_wR_factor_gt          0.1159
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

_refine_diff_density_max         0.598
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.091

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

# 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7418(4) 0.03671(11) 0.2350(3) 0.0248(8) Uani 1 1 d . . . . .
C2 C 0.7399(4) -0.00507(12) 0.2800(3) 0.0289(8) Uani 1 1 d . . . . .
C3 C 0.6274(5) -0.01893(13) 0.3404(3) 0.0320(9) Uani 1 1 d . . . . .
C4 C 0.5144(4) 0.00810(13) 0.3558(3) 0.0298(8) Uani 1 1 d . . . . .
C5 C 0.5172(4) 0.04951(13) 0.3136(3) 0.0287(8) Uani 1 1 d . . . . .
C6 C 0.6309(4) 0.06580(11) 0.2538(3) 0.0224(7) Uani 1 1 d . . . . .
C7 C 0.7024(3) 0.12645(11) 0.1206(3) 0.0212(7) Uani 1 1 d . . . . .
C8 C 0.6288(4) 0.11099(11) 0.2154(3) 0.0231(7) Uani 1 1 d . . . . .
C9 C 0.5448(4) 0.14000(12) 0.2750(3) 0.0257(8) Uani 1 1 d . . . . .
C10 C 0.5240(4) 0.18191(13) 0.2384(3) 0.0290(8) Uani 1 1 d . . . . .
C11 C 0.5830(4) 0.19581(12) 0.1394(4) 0.0286(8) Uani 1 1 d . . . . .
C12 C 0.6697(4) 0.16826(11) 0.0813(3) 0.0230(7) Uani 1 1 d . . . . .
C13 C 0.7314(4) 0.18107(11) -0.0266(3) 0.0244(8) Uani 1 1 d . . . . .
C14 C 0.6991(4) 0.21836(12) -0.0911(4) 0.0293(8) Uani 1 1 d . . . . .
C15 C 0.7567(4) 0.22563(13) -0.1948(4) 0.0323(9) Uani 1 1 d . . . . .
C16 C 0.8518(4) 0.19604(12) -0.2369(4) 0.0302(8) Uani 1 1 d . . . . .
C17 C 0.8855(4) 0.16061(12) -0.1685(3) 0.0250(8) Uani 1 1 d . . . . .
C18 C 1.0112(4) 0.08057(11) -0.0372(3) 0.0259(8) Uani 1 1 d . . . . .
C19 C 1.1721(5) 0.11102(15) 0.2174(5) 0.0367(10) Uani 1 1 d . . . . .
C20 C 0.9559(5) 0.16882(16) 0.2734(4) 0.0364(10) Uani 1 1 d . . . . .
C21 C 1.1058(4) 0.18239(12) 0.0661(3) 0.0290(8) Uani 1 1 d . . . . .
C22 C 1.0535(5) 0.22420(13) 0.0593(4) 0.0376(10) Uani 1 1 d . . . . .
C23 C 1.1125(6) 0.25345(17) -0.0139(5) 0.0513(13) Uani 1 1 d . . . . .
C24 C 1.2216(6) 0.24162(19) -0.0807(5) 0.0578(15) Uani 1 1 d . . . . .
C25 C 1.2738(5) 0.20106(19) -0.0747(5) 0.0516(13) Uani 1 1 d . . . . .
C26 C 1.2173(5) 0.17145(16) -0.0021(4) 0.0403(10) Uani 1 1 d . . . . .
C27 C 0.6750(7) 0.01042(15) -0.0577(5) 0.0455(12) Uani 1 1 d . . . . .
C28 C 0.5160(5) 0.08776(18) -0.0900(5) 0.0402(11) Uani 1 1 d . . . . .
C29 C 0.7402(4) 0.06779(12) -0.2373(3) 0.0269(8) Uani 1 1 d . . . . .
C30 C 0.6807(4) 0.09750(14) -0.3175(4) 0.0341(9) Uani 1 1 d . . . . .
C31 C 0.7228(6) 0.09848(19) -0.4293(4) 0.0499(13) Uani 1 1 d . . . . .
C32 C 0.8240(6) 0.0705(2) -0.4640(4) 0.0591(16) Uani 1 1 d . . . . .
C33 C 0.8840(6) 0.0411(2) -0.3868(4) 0.0572(15) Uani 1 1 d . . . . .
C34 C 0.8441(4) 0.03937(15) -0.2740(4) 0.0383(10) Uani 1 1 d . . . . .
N1 N 0.8256(3) 0.15250(9) -0.0673(3) 0.0224(6) Uani 1 1 d . . . . .
N2 N 0.9098(5) 0.20215(14) -0.3407(4) 0.0436(10) Uani 1 1 d . . . . .
O1 O 1.1092(3) 0.06719(9) -0.0772(3) 0.0370(7) Uani 1 1 d . . . . .
F1 F 1.3205(4) 0.11242(10) -0.4926(3) 0.0846(12) Uani 1 1 d . . . . .
F2 F 1.2725(5) 0.13215(12) -0.3129(3) 0.0997(14) Uani 1 1 d . . . . .
F3 F 1.2441(3) 0.20028(10) -0.3748(3) 0.0655(8) Uani 1 1 d . . . . .
F4 F 1.2885(3) 0.17928(9) -0.5552(2) 0.0591(8) Uani 1 1 d . . . . .
F5 F 1.4445(4) 0.16572(14) -0.4036(4) 0.1030(14) Uani 1 1 d . . . . .
F6 F 1.1166(3) 0.14696(12) -0.4639(3) 0.0786(10) Uani 1 1 d . . . . .
P1 P 1.02304(10) 0.14151(3) 0.15018(8) 0.0241(2) Uani 1 1 d . . . . .
P2 P 0.69517(10) 0.06717(3) -0.08688(8) 0.0246(2) Uani 1 1 d . . . . .
P3 P 1.27946(14) 0.15606(4) -0.43337(11) 0.0452(3) Uani 1 1 d . . . . .
S1 S 0.89103(10) 0.04885(3) 0.15796(8) 0.0258(2) Uani 1 1 d . . . . .
Fe1 Fe 0.86083(5) 0.10118(2) 0.03659(4) 0.02066(13) Uani 1 1 d . . . . .
H1N H 0.872(5) 0.2192(17) -0.386(4) 0.054(16) Uiso 1 1 d . . . . .
H2 H 0.813(5) -0.0228(15) 0.268(4) 0.051(14) Uiso 1 1 d . . . . .
H2N H 0.968(5) 0.1836(17) -0.350(4) 0.049(16) Uiso 1 1 d . . . . .
H3 H 0.624(4) -0.0443(14) 0.369(4) 0.035(12) Uiso 1 1 d . . . . .
H4 H 0.435(4) -0.0002(12) 0.398(3) 0.028(10) Uiso 1 1 d . . . . .
H5 H 0.438(4) 0.0667(12) 0.323(3) 0.019(9) Uiso 1 1 d . . . . .
H9 H 0.500(4) 0.1318(12) 0.343(3) 0.028(11) Uiso 1 1 d . . . . .
H10 H 0.459(4) 0.1997(12) 0.281(3) 0.021(9) Uiso 1 1 d . . . . .
H11 H 0.572(5) 0.2215(14) 0.115(4) 0.038(12) Uiso 1 1 d . . . . .
H14 H 0.638(4) 0.2365(13) -0.062(3) 0.032(11) Uiso 1 1 d . . . . .
H15 H 0.737(4) 0.2525(14) -0.240(4) 0.038(12) Uiso 1 1 d . . . . .
H17 H 0.953(4) 0.1389(12) -0.192(3) 0.020(9) Uiso 1 1 d . . . . .
H19A H 1.237(5) 0.1321(15) 0.253(4) 0.045(13) Uiso 1 1 d . . . . .
H19B H 1.220(5) 0.0974(16) 0.159(4) 0.051(15) Uiso 1 1 d . . . . .
H19C H 1.146(6) 0.0922(18) 0.278(5) 0.069(17) Uiso 1 1 d . . . . .
H20A H 1.020(5) 0.1848(15) 0.313(4) 0.048(14) Uiso 1 1 d . . . . .
H20B H 0.911(5) 0.1490(16) 0.325(4) 0.050(14) Uiso 1 1 d . . . . .
H20C H 0.879(5) 0.1904(15) 0.244(4) 0.049(13) Uiso 1 1 d . . . . .
H22 H 0.978(4) 0.2329(12) 0.106(3) 0.022(10) Uiso 1 1 d . . . . .
H23 H 1.077(5) 0.2779(16) -0.007(4) 0.041(14) Uiso 1 1 d . . . . .
H24 H 1.257(6) 0.2571(19) -0.133(5) 0.076(19) Uiso 1 1 d . . . . .
H25 H 1.351(5) 0.1944(15) -0.116(4) 0.049(14) Uiso 1 1 d . . . . .
H26 H 1.255(5) 0.1443(16) 0.004(4) 0.053(15) Uiso 1 1 d . . . . .
H27A H 0.766(6) -0.0029(17) -0.065(5) 0.064(17) Uiso 1 1 d . . . . .
H27B H 0.604(5) -0.0015(14) -0.115(4) 0.039(12) Uiso 1 1 d . . . . .
H27C H 0.638(6) 0.0090(17) 0.010(5) 0.065(18) Uiso 1 1 d . . . . .
H28A H 0.489(6) 0.0828(17) -0.021(5) 0.057(17) Uiso 1 1 d . . . . .
H28B H 0.458(5) 0.0738(15) -0.151(4) 0.047(13) Uiso 1 1 d . . . . .
H28C H 0.513(4) 0.1158(13) -0.102(3) 0.014(9) Uiso 1 1 d . . . . .
H30 H 0.606(4) 0.1168(12) -0.293(3) 0.022(10) Uiso 1 1 d . . . . .
H31 H 0.683(6) 0.1143(17) -0.481(5) 0.057(16) Uiso 1 1 d . . . . .
H32 H 0.849(5) 0.0756(16) -0.529(5) 0.055(16) Uiso 1 1 d . . . . .
H33 H 0.943(6) 0.0245(19) -0.405(5) 0.07(2) Uiso 1 1 d . . . . .
H34 H 0.882(4) 0.0180(13) -0.221(4) 0.032(11) 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 1.401(5) . ?
C1 C6 1.410(5) . ?
C1 S1 1.753(4) . ?
C2 C3 1.376(6) . ?
C2 H2 0.90(5) . ?
C3 C4 1.378(6) . ?
C3 H3 0.86(4) . ?
C4 C5 1.379(5) . ?
C4 H4 0.96(4) . ?
C5 C6 1.407(5) . ?
C5 H5 0.93(4) . ?
C6 C8 1.475(5) . ?
C7 C12 1.406(5) . ?
C7 C8 1.416(5) . ?
C7 Fe1 1.994(3) . ?
C8 C9 1.410(5) . ?
C9 C10 1.382(5) . ?
C9 H9 0.95(4) . ?
C10 C11 1.371(6) . ?
C10 H10 0.98(4) . ?
C11 C12 1.387(5) . ?
C11 H11 0.85(4) . ?
C12 C13 1.461(5) . ?
C13 N1 1.362(4) . ?
C13 C14 1.400(5) . ?
C14 C15 1.363(6) . ?
C14 H14 0.89(4) . ?
C15 C16 1.395(6) . ?
C15 H15 1.00(4) . ?
C16 N2 1.360(5) . ?
C16 C17 1.380(5) . ?
C17 N1 1.351(5) . ?
C17 H17 0.97(4) . ?
C18 O1 1.139(4) . ?
C18 Fe1 1.817(4) . ?
C19 P1 1.823(4) . ?
C19 H19A 0.97(5) . ?
C19 H19B 0.94(5) . ?
C19 H19C 0.96(6) . ?
C20 P1 1.804(4) . ?
C20 H20A 0.89(5) . ?
C20 H20B 0.98(5) . ?
C20 H20C 1.03(5) . ?
C21 C22 1.393(6) . ?
C21 C26 1.395(6) . ?
C21 P1 1.808(4) . ?
C22 C23 1.383(7) . ?
C22 H22 0.96(4) . ?
C23 C24 1.374(8) . ?
C23 H23 0.84(5) . ?
C24 C25 1.356(8) . ?
C24 H24 0.86(6) . ?
C25 C26 1.376(6) . ?
C25 H25 0.92(5) . ?
C26 H26 0.92(5) . ?
C27 P2 1.812(5) . ?
C27 H27A 0.96(6) . ?
C27 H27B 0.98(5) . ?
C27 H27C 0.87(6) . ?
C28 P2 1.803(4) . ?
C28 H28A 0.86(5) . ?
C28 H28B 0.96(5) . ?
C28 H28C 0.88(4) . ?
C29 C30 1.397(5) . ?
C29 C34 1.406(6) . ?
C29 P2 1.808(4) . ?
C30 C31 1.371(6) . ?
C30 H30 0.98(4) . ?
C31 C32 1.370(8) . ?
C31 H31 0.84(5) . ?
C32 C33 1.372(8) . ?
C32 H32 0.81(5) . ?
C33 C34 1.375(7) . ?
C33 H33 0.80(6) . ?
C34 H34 0.96(4) . ?
N1 Fe1 2.010(3) . ?
N2 H1N 0.81(5) . ?
N2 H2N 0.81(5) . ?
F1 P3 1.580(3) . ?
F2 P3 1.578(3) . ?
F3 P3 1.579(3) . ?
F4 P3 1.584(3) . ?
F5 P3 1.597(4) . ?
F6 P3 1.575(3) . ?
P1 Fe1 2.3114(10) . ?
P2 Fe1 2.2950(10) . ?
S1 Fe1 2.1520(10) . ?

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 120.8(3) . . ?
C2 C1 S1 114.7(3) . . ?
C6 C1 S1 124.5(3) . . ?
C3 C2 C1 120.5(4) . . ?
C3 C2 H2 120(3) . . ?
C1 C2 H2 119(3) . . ?
C2 C3 C4 120.1(4) . . ?
C2 C3 H3 122(3) . . ?
C4 C3 H3 118(3) . . ?
C3 C4 C5 119.6(4) . . ?
C3 C4 H4 123(2) . . ?
C5 C4 H4 118(2) . . ?
C4 C5 C6 122.9(4) . . ?
C4 C5 H5 118(2) . . ?
C6 C5 H5 119(2) . . ?
C5 C6 C1 116.1(3) . . ?
C5 C6 C8 119.7(3) . . ?
C1 C6 C8 124.2(3) . . ?
C12 C7 C8 117.0(3) . . ?
C12 C7 Fe1 111.4(3) . . ?
C8 C7 Fe1 131.4(3) . . ?
C9 C8 C7 118.5(3) . . ?
C9 C8 C6 117.6(3) . . ?
C7 C8 C6 123.9(3) . . ?
C10 C9 C8 122.0(4) . . ?
C10 C9 H9 116(2) . . ?
C8 C9 H9 122(2) . . ?
C11 C10 C9 119.7(4) . . ?
C11 C10 H10 123(2) . . ?
C9 C10 H10 118(2) . . ?
C10 C11 C12 119.3(4) . . ?
C10 C11 H11 122(3) . . ?
C12 C11 H11 119(3) . . ?
C11 C12 C7 122.8(3) . . ?
C11 C12 C13 121.4(3) . . ?
C7 C12 C13 115.8(3) . . ?
N1 C13 C14 118.9(3) . . ?
N1 C13 C12 114.8(3) . . ?
C14 C13 C12 126.3(3) . . ?
C15 C14 C13 121.1(4) . . ?
C15 C14 H14 122(3) . . ?
C13 C14 H14 117(3) . . ?
C14 C15 C16 119.8(4) . . ?
C14 C15 H15 122(2) . . ?
C16 C15 H15 118(2) . . ?
N2 C16 C17 121.5(4) . . ?
N2 C16 C15 121.2(4) . . ?
C17 C16 C15 117.3(4) . . ?
N1 C17 C16 123.2(3) . . ?
N1 C17 H17 115(2) . . ?
C16 C17 H17 122(2) . . ?
O1 C18 Fe1 176.1(3) . . ?
P1 C19 H19A 106(3) . . ?
P1 C19 H19B 109(3) . . ?
H19A C19 H19B 107(4) . . ?
P1 C19 H19C 114(3) . . ?
H19A C19 H19C 107(4) . . ?
H19B C19 H19C 114(4) . . ?
P1 C20 H20A 114(3) . . ?
P1 C20 H20B 112(3) . . ?
H20A C20 H20B 111(4) . . ?
P1 C20 H20C 109(3) . . ?
H20A C20 H20C 104(4) . . ?
H20B C20 H20C 106(4) . . ?
C22 C21 C26 118.3(4) . . ?
C22 C21 P1 121.7(3) . . ?
C26 C21 P1 119.8(3) . . ?
C23 C22 C21 119.7(5) . . ?
C23 C22 H22 120(2) . . ?
C21 C22 H22 120(2) . . ?
C24 C23 C22 120.7(5) . . ?
C24 C23 H23 128(3) . . ?
C22 C23 H23 111(3) . . ?
C25 C24 C23 120.3(5) . . ?
C25 C24 H24 114(4) . . ?
C23 C24 H24 126(4) . . ?
C24 C25 C26 120.1(5) . . ?
C24 C25 H25 119(3) . . ?
C26 C25 H25 121(3) . . ?
C25 C26 C21 121.0(5) . . ?
C25 C26 H26 120(3) . . ?
C21 C26 H26 119(3) . . ?
P2 C27 H27A 107(3) . . ?
P2 C27 H27B 109(3) . . ?
H27A C27 H27B 111(4) . . ?
P2 C27 H27C 106(4) . . ?
H27A C27 H27C 118(5) . . ?
H27B C27 H27C 107(4) . . ?
P2 C28 H28A 105(4) . . ?
P2 C28 H28B 109(3) . . ?
H28A C28 H28B 113(4) . . ?
P2 C28 H28C 112(2) . . ?
H28A C28 H28C 109(4) . . ?
H28B C28 H28C 109(4) . . ?
C30 C29 C34 118.4(4) . . ?
C30 C29 P2 121.9(3) . . ?
C34 C29 P2 119.6(3) . . ?
C31 C30 C29 120.3(4) . . ?
C31 C30 H30 121(2) . . ?
C29 C30 H30 119(2) . . ?
C32 C31 C30 120.7(5) . . ?
C32 C31 H31 117(4) . . ?
C30 C31 H31 123(4) . . ?
C31 C32 C33 120.0(5) . . ?
C31 C32 H32 113(4) . . ?
C33 C32 H32 126(4) . . ?
C32 C33 C34 120.6(5) . . ?
C32 C33 H33 122(4) . . ?
C34 C33 H33 118(4) . . ?
C33 C34 C29 120.0(5) . . ?
C33 C34 H34 121(2) . . ?
C29 C34 H34 119(2) . . ?
C17 N1 C13 119.6(3) . . ?
C17 N1 Fe1 126.8(2) . . ?
C13 N1 Fe1 113.6(2) . . ?
C16 N2 H1N 118(4) . . ?
C16 N2 H2N 109(4) . . ?
H1N N2 H2N 131(5) . . ?
C20 P1 C21 106.0(2) . . ?
C20 P1 C19 102.4(2) . . ?
C21 P1 C19 104.3(2) . . ?
C20 P1 Fe1 116.51(15) . . ?
C21 P1 Fe1 111.92(12) . . ?
C19 P1 Fe1 114.60(16) . . ?
C28 P2 C29 105.0(2) . . ?
C28 P2 C27 103.9(3) . . ?
C29 P2 C27 102.8(2) . . ?
C28 P2 Fe1 116.30(16) . . ?
C29 P2 Fe1 113.09(12) . . ?
C27 P2 Fe1 114.30(17) . . ?
F6 P3 F2 90.7(2) . . ?
F6 P3 F3 91.24(19) . . ?
F2 P3 F3 90.85(19) . . ?
F6 P3 F1 90.7(2) . . ?
F2 P3 F1 89.91(19) . . ?
F3 P3 F1 177.9(2) . . ?
F6 P3 F4 89.74(19) . . ?
F2 P3 F4 178.8(2) . . ?
F3 P3 F4 90.22(17) . . ?
F1 P3 F4 89.00(17) . . ?
F6 P3 F5 179.3(2) . . ?
F2 P3 F5 90.0(2) . . ?
F3 P3 F5 88.5(2) . . ?
F1 P3 F5 89.5(2) . . ?
F4 P3 F5 89.6(2) . . ?
C1 S1 Fe1 114.59(13) . . ?
C18 Fe1 C7 176.90(15) . . ?
C18 Fe1 N1 96.09(14) . . ?
C7 Fe1 N1 82.83(13) . . ?
C18 Fe1 S1 87.84(12) . . ?
C7 Fe1 S1 93.16(11) . . ?
N1 Fe1 S1 175.67(9) . . ?
C18 Fe1 P2 93.81(12) . . ?
C7 Fe1 P2 89.00(10) . . ?
N1 Fe1 P2 85.55(8) . . ?
S1 Fe1 P2 96.03(4) . . ?
C18 Fe1 P1 87.13(12) . . ?
C7 Fe1 P1 89.95(10) . . ?
N1 Fe1 P1 88.79(8) . . ?
S1 Fe1 P1 89.59(4) . . ?
P2 Fe1 P1 174.33(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 2.1(6) . . . . ?
S1 C1 C2 C3 -178.8(3) . . . . ?
C1 C2 C3 C4 0.8(6) . . . . ?
C2 C3 C4 C5 -2.1(6) . . . . ?
C3 C4 C5 C6 0.5(6) . . . . ?
C4 C5 C6 C1 2.3(5) . . . . ?
C4 C5 C6 C8 -177.5(3) . . . . ?
C2 C1 C6 C5 -3.5(5) . . . . ?
S1 C1 C6 C5 177.5(3) . . . . ?
C2 C1 C6 C8 176.3(3) . . . . ?
S1 C1 C6 C8 -2.7(5) . . . . ?
C12 C7 C8 C9 -9.3(5) . . . . ?
Fe1 C7 C8 C9 164.9(3) . . . . ?
C12 C7 C8 C6 168.7(3) . . . . ?
Fe1 C7 C8 C6 -17.1(5) . . . . ?
C5 C6 C8 C9 23.2(5) . . . . ?
C1 C6 C8 C9 -156.6(3) . . . . ?
C5 C6 C8 C7 -154.8(3) . . . . ?
C1 C6 C8 C7 25.4(5) . . . . ?
C7 C8 C9 C10 4.9(5) . . . . ?
C6 C8 C9 C10 -173.2(3) . . . . ?
C8 C9 C10 C11 1.9(6) . . . . ?
C9 C10 C11 C12 -3.8(6) . . . . ?
C10 C11 C12 C7 -1.1(6) . . . . ?
C10 C11 C12 C13 178.0(3) . . . . ?
C8 C7 C12 C11 7.7(5) . . . . ?
Fe1 C7 C12 C11 -167.6(3) . . . . ?
C8 C7 C12 C13 -171.5(3) . . . . ?
Fe1 C7 C12 C13 13.2(4) . . . . ?
C11 C12 C13 N1 173.6(3) . . . . ?
C7 C12 C13 N1 -7.2(4) . . . . ?
C11 C12 C13 C14 -8.5(6) . . . . ?
C7 C12 C13 C14 170.7(3) . . . . ?
N1 C13 C14 C15 2.2(6) . . . . ?
C12 C13 C14 C15 -175.7(4) . . . . ?
C13 C14 C15 C16 -1.4(6) . . . . ?
C14 C15 C16 N2 179.3(4) . . . . ?
C14 C15 C16 C17 -1.3(6) . . . . ?
N2 C16 C17 N1 -177.1(4) . . . . ?
C15 C16 C17 N1 3.5(6) . . . . ?
C26 C21 C22 C23 0.0(6) . . . . ?
P1 C21 C22 C23 -174.5(3) . . . . ?
C21 C22 C23 C24 0.5(7) . . . . ?
C22 C23 C24 C25 -0.7(8) . . . . ?
C23 C24 C25 C26 0.3(8) . . . . ?
C24 C25 C26 C21 0.2(7) . . . . ?
C22 C21 C26 C25 -0.3(6) . . . . ?
P1 C21 C26 C25 174.3(4) . . . . ?
C34 C29 C30 C31 0.4(6) . . . . ?
P2 C29 C30 C31 176.6(3) . . . . ?
C29 C30 C31 C32 -0.2(7) . . . . ?
C30 C31 C32 C33 0.2(8) . . . . ?
C31 C32 C33 C34 -0.4(8) . . . . ?
C32 C33 C34 C29 0.5(8) . . . . ?
C30 C29 C34 C33 -0.5(6) . . . . ?
P2 C29 C34 C33 -176.8(4) . . . . ?
C16 C17 N1 C13 -2.8(5) . . . . ?
C16 C17 N1 Fe1 177.7(3) . . . . ?
C14 C13 N1 C17 -0.1(5) . . . . ?
C12 C13 N1 C17 178.0(3) . . . . ?
C14 C13 N1 Fe1 179.5(3) . . . . ?
C12 C13 N1 Fe1 -2.5(4) . . . . ?
C22 C21 P1 C20 -33.4(4) . . . . ?
C26 C21 P1 C20 152.2(3) . . . . ?
C22 C21 P1 C19 -141.0(3) . . . . ?
C26 C21 P1 C19 44.6(4) . . . . ?
C22 C21 P1 Fe1 94.6(3) . . . . ?
C26 C21 P1 Fe1 -79.8(3) . . . . ?
C30 C29 P2 C28 28.9(4) . . . . ?
C34 C29 P2 C28 -154.9(3) . . . . ?
C30 C29 P2 C27 137.4(4) . . . . ?
C34 C29 P2 C27 -46.4(4) . . . . ?
C30 C29 P2 Fe1 -98.8(3) . . . . ?
C34 C29 P2 Fe1 77.4(3) . . . . ?
C2 C1 S1 Fe1 157.8(2) . . . . ?
C6 C1 S1 Fe1 -23.1(3) . . . . ?

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

_shelxl_version_number           2013-4

