# 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_fw49
_database_code_depnum_ccdc_archive 'CCDC 1449122'
_audit_update_record             
;
2016-01-22 deposited with the CCDC.
2016-05-23 downloaded from the CCDC.
;
_publcif_datablock.id            {8ef47d66-3ee7-4a17-a051-3ab6b98a76ac}

_audit_creation_method           SHELXL-97
_chemical_name_systematic        (MePPh2)2[Fe(NO)2]
_chemical_name_common            (MePPh2)2[Fe(NO)2]
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H26 Fe N2 O2 P2'
_chemical_formula_sum            'C26 H26 Fe N2 O2 P2'
_chemical_formula_weight         516.28

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'
Fe Fe 0.3463 0.8444 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P bca'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.8429(4)
_cell_length_b                   16.3266(5)
_cell_length_c                   38.8855(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     10058.2(5)
_cell_formula_units_Z            16
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    21423
_cell_measurement_theta_min      3.1700
_cell_measurement_theta_max      27.1700
_cell_oxdiff_length_a            15.8421(4)
_cell_oxdiff_length_b            16.3287(5)
_cell_oxdiff_length_c            38.8825(11)
_cell_oxdiff_angle_alpha         90.001(2)
_cell_oxdiff_angle_beta          90.067(2)
_cell_oxdiff_angle_gamma         89.999(2)
_cell_oxdiff_volume              10058.1(5)
_cell_oxdiff_measurement_reflns_used 21423
_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_absorpt_correction_T_min  0.74695
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4288
_exptl_absorpt_coefficient_mu    0.752


_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω and π scans'
_diffrn_detector_area_resol_mean 8.4171
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            136062
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8840
_reflns_number_gt                7144
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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.
;

_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+9.4879P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8840
_refine_ls_number_parameters     599
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.0998
_refine_ls_wR_factor_gt          0.0932
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_restrained_S_all      1.141
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.30152(2) 0.20750(3) 0.030000(11) 0.02489(11) Uani 1 1 d . . .
P5 P 0.24734(5) 0.09699(5) 0.004393(19) 0.02236(17) Uani 1 1 d . . .
P9 P 0.18266(4) 0.26063(5) 0.051842(19) 0.02339(17) Uani 1 1 d . . .
O16 O 0.35777(18) 0.31877(17) -0.02156(8) 0.0688(9) Uani 1 1 d . . .
O58 O 0.38330(17) 0.14346(17) 0.08921(7) 0.0580(7) Uani 1 1 d . . .
N6 N 0.35058(16) 0.16995(16) 0.06402(7) 0.0328(6) Uani 1 1 d . . .
N10 N 0.33409(16) 0.27147(16) -0.00010(7) 0.0356(7) Uani 1 1 d . . .
C5 C 0.16109(17) 0.11734(16) -0.02552(7) 0.0223(6) Uani 1 1 d . . .
C20 C 0.1111(2) 0.19511(19) -0.07418(8) 0.0336(7) Uani 1 1 d . . .
H20 H 0.1218 0.2316 -0.0920 0.040 Uiso 1 1 calc R . .
C29 C 0.17481(19) 0.17304(18) -0.05203(8) 0.0292(7) Uani 1 1 d . . .
H29 H 0.2282 0.1958 -0.0548 0.035 Uiso 1 1 calc R . .
C33 C 0.2087(2) 0.01878(19) 0.03344(8) 0.0318(7) Uani 1 1 d . . .
H33A H 0.1629 0.0405 0.0468 0.048 Uiso 1 1 calc R . .
H33B H 0.2534 0.0019 0.0485 0.048 Uiso 1 1 calc R . .
H33C H 0.1892 -0.0274 0.0204 0.048 Uiso 1 1 calc R . .
C37 C 0.11679(17) 0.19054(17) 0.07629(7) 0.0241(6) Uani 1 1 d . . .
C38 C 0.1107(2) 0.3074(2) 0.02115(8) 0.0346(8) Uani 1 1 d . . .
H38A H 0.0979 0.2689 0.0032 0.052 Uiso 1 1 calc R . .
H38B H 0.1366 0.3552 0.0113 0.052 Uiso 1 1 calc R . .
H38C H 0.0595 0.3229 0.0327 0.052 Uiso 1 1 calc R . .
C43 C 0.0984(2) 0.10808(18) 0.12731(8) 0.0323(7) Uani 1 1 d . . .
H43 H 0.1169 0.0919 0.1490 0.039 Uiso 1 1 calc R . .
C45 C 0.08086(19) 0.0846(2) -0.02200(8) 0.0337(7) Uani 1 1 d . . .
H45 H 0.0702 0.0465 -0.0047 0.040 Uiso 1 1 calc R . .
C49 C 0.2947(2) 0.4231(2) 0.11780(8) 0.0372(8) Uani 1 1 d . . .
H49 H 0.3493 0.4352 0.1250 0.045 Uiso 1 1 calc R . .
C50 C 0.04184(18) 0.15777(19) 0.06308(8) 0.0296(7) Uani 1 1 d . . .
H50 H 0.0221 0.1746 0.0417 0.035 Uiso 1 1 calc R . .
C51 C 0.1323(2) 0.38567(19) 0.09726(8) 0.0327(7) Uani 1 1 d . . .
H51 H 0.0774 0.3726 0.0908 0.039 Uiso 1 1 calc R . .
C55 C 0.32032(18) 0.03706(18) -0.02209(7) 0.0257(7) Uani 1 1 d . . .
C62 C 0.2812(2) 0.36166(18) 0.09384(8) 0.0303(7) Uani 1 1 d . . .
H62 H 0.3268 0.3330 0.0848 0.036 Uiso 1 1 calc R . .
C63 C 0.19974(18) 0.34260(17) 0.08321(7) 0.0255(6) Uani 1 1 d . . .
C66 C 0.1463(2) 0.4476(2) 0.12066(9) 0.0395(8) Uani 1 1 d . . .
H66 H 0.1010 0.4769 0.1295 0.047 Uiso 1 1 calc R . .
C72 C 0.3473(2) -0.0794(2) -0.05845(8) 0.0409(8) Uani 1 1 d . . .
H72 H 0.3277 -0.1251 -0.0703 0.049 Uiso 1 1 calc R . .
C75 C 0.14414(18) 0.16462(18) 0.10856(7) 0.0266(7) Uani 1 1 d . . .
H75 H 0.1939 0.1857 0.1176 0.032 Uiso 1 1 calc R . .
C80 C 0.0249(2) 0.07562(19) 0.11379(9) 0.0369(8) Uani 1 1 d . . .
H80 H -0.0057 0.0371 0.1262 0.044 Uiso 1 1 calc R . .
C84 C -0.0028(2) 0.1004(2) 0.08183(9) 0.0361(8) Uani 1 1 d . . .
H84 H -0.0521 0.0782 0.0728 0.043 Uiso 1 1 calc R . .
C91 C 0.2917(2) -0.03158(19) -0.03995(8) 0.0336(7) Uani 1 1 d . . .
H91 H 0.2347 -0.0452 -0.0394 0.040 Uiso 1 1 calc R . .
C94 C 0.2275(2) 0.4663(2) 0.13099(9) 0.0418(9) Uani 1 1 d . . .
H94 H 0.2367 0.5081 0.1468 0.050 Uiso 1 1 calc R . .
C99 C 0.0164(2) 0.1080(2) -0.04395(9) 0.0458(9) Uani 1 1 d . . .
H99 H -0.0374 0.0863 -0.0411 0.055 Uiso 1 1 calc R . .
C100 C 0.40544(19) 0.0564(2) -0.02347(8) 0.0334(7) Uani 1 1 d . . .
H100 H 0.4256 0.1020 -0.0117 0.040 Uiso 1 1 calc R . .
C101 C 0.0316(2) 0.1632(2) -0.06989(9) 0.0413(8) Uani 1 1 d . . .
H101 H -0.0119 0.1789 -0.0845 0.050 Uiso 1 1 calc R . .
C105 C 0.4320(2) -0.0598(2) -0.05953(9) 0.0438(9) Uani 1 1 d . . .
H105 H 0.4694 -0.0924 -0.0719 0.053 Uiso 1 1 calc R . .
C112 C 0.4608(2) 0.0079(2) -0.04229(8) 0.0422(9) Uani 1 1 d . . .
H112 H 0.5178 0.0215 -0.0432 0.051 Uiso 1 1 calc R . .
Fe2 Fe 0.02584(3) 0.43498(3) 0.251699(11) 0.02511(11) Uani 1 1 d . . .
P6 P 0.12062(5) 0.38889(5) 0.289409(19) 0.02429(17) Uani 1 1 d . . .
P11 P 0.00722(5) 0.32021(5) 0.221360(19) 0.02371(17) Uani 1 1 d . . .
O87 O 0.1104(2) 0.54166(18) 0.20529(8) 0.0764(10) Uani 1 1 d . . .
O113 O -0.12443(17) 0.45736(18) 0.29067(8) 0.0685(9) Uani 1 1 d . . .
N52 N 0.07559(17) 0.49750(16) 0.22524(7) 0.0365(6) Uani 1 1 d . . .
N73 N -0.06137(17) 0.44890(16) 0.27412(7) 0.0365(7) Uani 1 1 d . . .
C2 C 0.14639(18) 0.46347(18) 0.32276(7) 0.0264(7) Uani 1 1 d . . .
C6 C -0.0617(2) 0.2440(2) 0.24056(8) 0.0347(7) Uani 1 1 d . . .
H6A H -0.1168 0.2672 0.2439 0.052 Uiso 1 1 calc R . .
H6B H -0.0390 0.2272 0.2623 0.052 Uiso 1 1 calc R . .
H6C H -0.0657 0.1974 0.2256 0.052 Uiso 1 1 calc R . .
C7 C 0.10345(18) 0.26408(17) 0.21037(7) 0.0251(6) Uani 1 1 d . . .
C13 C -0.04046(17) 0.33810(18) 0.17922(7) 0.0242(6) Uani 1 1 d . . .
C17 C 0.2004(2) 0.1508(2) 0.21516(9) 0.0415(9) Uani 1 1 d . . .
H17 H 0.2127 0.0985 0.2232 0.050 Uiso 1 1 calc R . .
C21 C 0.1538(2) 0.54548(19) 0.31334(8) 0.0341(7) Uani 1 1 d . . .
H21 H 0.1422 0.5612 0.2908 0.041 Uiso 1 1 calc R . .
C23 C -0.0739(2) 0.41470(19) 0.17132(8) 0.0334(7) Uani 1 1 d . . .
H23 H -0.0713 0.4566 0.1875 0.040 Uiso 1 1 calc R . .
C27 C 0.16452(19) 0.30591(19) 0.19193(8) 0.0314(7) Uani 1 1 d . . .
H27 H 0.1532 0.3586 0.1841 0.038 Uiso 1 1 calc R . .
C28 C 0.22655(18) 0.3633(2) 0.27441(8) 0.0339(8) Uani 1 1 d . . .
H28A H 0.2505 0.4096 0.2628 0.051 Uiso 1 1 calc R . .
H28B H 0.2236 0.3177 0.2589 0.051 Uiso 1 1 calc R . .
H28C H 0.2613 0.3490 0.2937 0.051 Uiso 1 1 calc R . .
C30 C 0.16267(19) 0.4419(2) 0.35662(8) 0.0334(7) Uani 1 1 d . . .
H30 H 0.1580 0.3874 0.3633 0.040 Uiso 1 1 calc R . .
C36 C 0.0089(2) 0.3028(2) 0.33073(8) 0.0342(7) Uani 1 1 d . . .
H36 H -0.0209 0.3518 0.3314 0.041 Uiso 1 1 calc R . .
C47 C 0.08563(18) 0.29926(18) 0.31330(7) 0.0275(7) Uani 1 1 d . . .
C54 C 0.1935(2) 0.5809(2) 0.37087(9) 0.0422(9) Uani 1 1 d . . .
H54 H 0.2090 0.6202 0.3870 0.051 Uiso 1 1 calc R . .
C69 C 0.1781(2) 0.6035(2) 0.33716(10) 0.0414(8) Uani 1 1 d . . .
H69 H 0.1843 0.6579 0.3305 0.050 Uiso 1 1 calc R . .
C78 C 0.1213(2) 0.18551(19) 0.22196(8) 0.0336(7) Uani 1 1 d . . .
H78 H 0.0809 0.1561 0.2342 0.040 Uiso 1 1 calc R . .
C79 C -0.0237(2) 0.2345(2) 0.34704(8) 0.0399(8) Uani 1 1 d . . .
H79 H -0.0749 0.2380 0.3586 0.048 Uiso 1 1 calc R . .
C83 C 0.2423(2) 0.2707(2) 0.18497(8) 0.0366(8) Uani 1 1 d . . .
H83 H 0.2825 0.2994 0.1723 0.044 Uiso 1 1 calc R . .
C86 C -0.1156(2) 0.3677(2) 0.11575(8) 0.0370(8) Uani 1 1 d . . .
H86 H -0.1410 0.3774 0.0946 0.044 Uiso 1 1 calc R . .
C90 C 0.1286(2) 0.2254(2) 0.31284(9) 0.0391(8) Uani 1 1 d . . .
H90 H 0.1801 0.2215 0.3015 0.047 Uiso 1 1 calc R . .
C93 C 0.2598(2) 0.1935(2) 0.19678(9) 0.0389(8) Uani 1 1 d . . .
H93 H 0.3121 0.1699 0.1923 0.047 Uiso 1 1 calc R . .
C98 C -0.0829(2) 0.2917(2) 0.12310(8) 0.0372(8) Uani 1 1 d . . .
H98 H -0.0861 0.2500 0.1069 0.045 Uiso 1 1 calc R . .
C104 C 0.0195(2) 0.1616(2) 0.34615(9) 0.0467(9) Uani 1 1 d . . .
H104 H -0.0026 0.1156 0.3570 0.056 Uiso 1 1 calc R . .
C108 C -0.04541(19) 0.27715(19) 0.15450(8) 0.0329(7) Uani 1 1 d . . .
H108 H -0.0231 0.2256 0.1592 0.039 Uiso 1 1 calc R . .
C110 C 0.1857(2) 0.5001(2) 0.38050(9) 0.0415(9) Uani 1 1 d . . .
H110 H 0.1959 0.4847 0.4031 0.050 Uiso 1 1 calc R . .
C117 C -0.1107(2) 0.4292(2) 0.13970(9) 0.0400(8) Uani 1 1 d . . .
H117 H -0.1322 0.4808 0.1346 0.048 Uiso 1 1 calc R . .
C119 C 0.0953(3) 0.1570(2) 0.32925(10) 0.0517(10) Uani 1 1 d . . .
H119 H 0.1246 0.1077 0.3287 0.062 Uiso 1 1 calc R . .


_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 N10 1.651(3) . ?
Fe1 N6 1.652(3) . ?
Fe1 P5 2.2325(8) . ?
Fe1 P9 2.2405(8) . ?
P5 C33 1.811(3) . ?
P5 C5 1.825(3) . ?
P5 C55 1.831(3) . ?
P9 C37 1.817(3) . ?
P9 C38 1.819(3) . ?
P9 C63 1.831(3) . ?
O16 N10 1.198(3) . ?
O58 N6 1.190(3) . ?
C5 C45 1.386(4) . ?
C5 C29 1.392(4) . ?
C20 C101 1.373(5) . ?
C20 C29 1.375(4) . ?
C20 H20 0.9300 . ?
C29 H29 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C37 C75 1.394(4) . ?
C37 C50 1.400(4) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C43 C75 1.382(4) . ?
C43 C80 1.382(5) . ?
C43 H43 0.9300 . ?
C45 C99 1.385(4) . ?
C45 H45 0.9300 . ?
C49 C94 1.376(5) . ?
C49 C62 1.386(4) . ?
C49 H49 0.9300 . ?
C50 C84 1.382(4) . ?
C50 H50 0.9300 . ?
C51 C66 1.378(4) . ?
C51 C63 1.391(4) . ?
C51 H51 0.9300 . ?
C55 C100 1.386(4) . ?
C55 C91 1.394(4) . ?
C62 C63 1.390(4) . ?
C62 H62 0.9300 . ?
C66 C94 1.382(5) . ?
C66 H66 0.9300 . ?
C72 C105 1.380(5) . ?
C72 C91 1.380(4) . ?
C72 H72 0.9300 . ?
C75 H75 0.9300 . ?
C80 C84 1.379(5) . ?
C80 H80 0.9300 . ?
C84 H84 0.9300 . ?
C91 H91 0.9300 . ?
C94 H94 0.9300 . ?
C99 C101 1.373(5) . ?
C99 H99 0.9300 . ?
C100 C112 1.390(4) . ?
C100 H100 0.9300 . ?
C101 H101 0.9300 . ?
C105 C112 1.371(5) . ?
C105 H105 0.9300 . ?
C112 H112 0.9300 . ?
Fe2 N73 1.649(3) . ?
Fe2 N52 1.650(3) . ?
Fe2 P6 2.2296(8) . ?
Fe2 P11 2.2338(9) . ?
P6 C47 1.820(3) . ?
P6 C2 1.825(3) . ?
P6 C28 1.825(3) . ?
P11 C6 1.816(3) . ?
P11 C13 1.828(3) . ?
P11 C7 1.829(3) . ?
O87 N52 1.194(3) . ?
O113 N73 1.196(4) . ?
C2 C30 1.388(4) . ?
C2 C21 1.393(4) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C27 1.385(4) . ?
C7 C78 1.389(4) . ?
C13 C108 1.386(4) . ?
C13 C23 1.392(4) . ?
C17 C93 1.372(5) . ?
C17 C78 1.400(4) . ?
C17 H17 0.9300 . ?
C21 C69 1.380(5) . ?
C21 H21 0.9300 . ?
C23 C117 1.381(4) . ?
C23 H23 0.9300 . ?
C27 C83 1.387(4) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C30 C110 1.377(4) . ?
C30 H30 0.9300 . ?
C36 C79 1.382(4) . ?
C36 C47 1.394(4) . ?
C36 H36 0.9300 . ?
C47 C90 1.385(4) . ?
C54 C110 1.378(5) . ?
C54 C69 1.383(5) . ?
C54 H54 0.9300 . ?
C69 H69 0.9300 . ?
C78 H78 0.9300 . ?
C79 C104 1.373(5) . ?
C79 H79 0.9300 . ?
C83 C93 1.370(5) . ?
C83 H83 0.9300 . ?
C86 C117 1.372(5) . ?
C86 C98 1.374(5) . ?
C86 H86 0.9300 . ?
C90 C119 1.391(5) . ?
C90 H90 0.9300 . ?
C93 H93 0.9300 . ?
C98 C108 1.378(4) . ?
C98 H98 0.9300 . ?
C104 C119 1.371(5) . ?
C104 H104 0.9300 . ?
C108 H108 0.9300 . ?
C110 H110 0.9300 . ?
C117 H117 0.9300 . ?
C119 H119 0.9300 . ?

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
N10 Fe1 N6 130.93(13) . . ?
N10 Fe1 P5 108.37(10) . . ?
N6 Fe1 P5 103.77(9) . . ?
N10 Fe1 P9 106.64(9) . . ?
N6 Fe1 P9 103.62(9) . . ?
P5 Fe1 P9 99.14(3) . . ?
C33 P5 C5 105.82(14) . . ?
C33 P5 C55 100.81(14) . . ?
C5 P5 C55 102.22(13) . . ?
C33 P5 Fe1 114.93(11) . . ?
C5 P5 Fe1 115.16(9) . . ?
C55 P5 Fe1 116.09(10) . . ?
C37 P9 C38 104.33(14) . . ?
C37 P9 C63 101.34(13) . . ?
C38 P9 C63 102.88(14) . . ?
C37 P9 Fe1 115.92(9) . . ?
C38 P9 Fe1 116.16(11) . . ?
C63 P9 Fe1 114.29(10) . . ?
O58 N6 Fe1 177.6(3) . . ?
O16 N10 Fe1 179.0(3) . . ?
C45 C5 C29 117.9(3) . . ?
C45 C5 P5 123.6(2) . . ?
C29 C5 P5 118.3(2) . . ?
C101 C20 C29 119.8(3) . . ?
C101 C20 H20 120.1 . . ?
C29 C20 H20 120.1 . . ?
C20 C29 C5 121.4(3) . . ?
C20 C29 H29 119.3 . . ?
C5 C29 H29 119.3 . . ?
P5 C33 H33A 109.5 . . ?
P5 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
P5 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C75 C37 C50 118.6(3) . . ?
C75 C37 P9 118.9(2) . . ?
C50 C37 P9 122.4(2) . . ?
P9 C38 H38A 109.5 . . ?
P9 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
P9 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C75 C43 C80 119.8(3) . . ?
C75 C43 H43 120.1 . . ?
C80 C43 H43 120.1 . . ?
C99 C45 C5 120.6(3) . . ?
C99 C45 H45 119.7 . . ?
C5 C45 H45 119.7 . . ?
C94 C49 C62 120.1(3) . . ?
C94 C49 H49 119.9 . . ?
C62 C49 H49 119.9 . . ?
C84 C50 C37 120.0(3) . . ?
C84 C50 H50 120.0 . . ?
C37 C50 H50 120.0 . . ?
C66 C51 C63 120.4(3) . . ?
C66 C51 H51 119.8 . . ?
C63 C51 H51 119.8 . . ?
C100 C55 C91 118.7(3) . . ?
C100 C55 P5 120.9(2) . . ?
C91 C55 P5 120.3(2) . . ?
C49 C62 C63 120.4(3) . . ?
C49 C62 H62 119.8 . . ?
C63 C62 H62 119.8 . . ?
C62 C63 C51 118.9(3) . . ?
C62 C63 P9 119.9(2) . . ?
C51 C63 P9 121.2(2) . . ?
C51 C66 C94 120.3(3) . . ?
C51 C66 H66 119.9 . . ?
C94 C66 H66 119.9 . . ?
C105 C72 C91 120.4(3) . . ?
C105 C72 H72 119.8 . . ?
C91 C72 H72 119.8 . . ?
C43 C75 C37 121.0(3) . . ?
C43 C75 H75 119.5 . . ?
C37 C75 H75 119.5 . . ?
C84 C80 C43 119.9(3) . . ?
C84 C80 H80 120.0 . . ?
C43 C80 H80 120.0 . . ?
C80 C84 C50 120.7(3) . . ?
C80 C84 H84 119.6 . . ?
C50 C84 H84 119.6 . . ?
C72 C91 C55 120.4(3) . . ?
C72 C91 H91 119.8 . . ?
C55 C91 H91 119.8 . . ?
C49 C94 C66 119.9(3) . . ?
C49 C94 H94 120.1 . . ?
C66 C94 H94 120.1 . . ?
C101 C99 C45 120.3(3) . . ?
C101 C99 H99 119.9 . . ?
C45 C99 H99 119.9 . . ?
C55 C100 C112 120.3(3) . . ?
C55 C100 H100 119.9 . . ?
C112 C100 H100 119.9 . . ?
C99 C101 C20 120.0(3) . . ?
C99 C101 H101 120.0 . . ?
C20 C101 H101 120.0 . . ?
C112 C105 C72 119.7(3) . . ?
C112 C105 H105 120.2 . . ?
C72 C105 H105 120.2 . . ?
C105 C112 C100 120.5(3) . . ?
C105 C112 H112 119.8 . . ?
C100 C112 H112 119.8 . . ?
N73 Fe2 N52 130.13(13) . . ?
N73 Fe2 P6 105.25(9) . . ?
N52 Fe2 P6 107.29(10) . . ?
N73 Fe2 P11 106.51(10) . . ?
N52 Fe2 P11 104.64(10) . . ?
P6 Fe2 P11 98.81(3) . . ?
C47 P6 C2 104.00(14) . . ?
C47 P6 C28 105.00(15) . . ?
C2 P6 C28 100.03(14) . . ?
C47 P6 Fe2 113.70(10) . . ?
C2 P6 Fe2 113.13(10) . . ?
C28 P6 Fe2 119.11(11) . . ?
C6 P11 C13 103.27(14) . . ?
C6 P11 C7 104.73(14) . . ?
C13 P11 C7 102.43(13) . . ?
C6 P11 Fe2 115.89(11) . . ?
C13 P11 Fe2 113.20(10) . . ?
C7 P11 Fe2 115.69(10) . . ?
O87 N52 Fe2 178.0(3) . . ?
O113 N73 Fe2 178.6(3) . . ?
C30 C2 C21 118.6(3) . . ?
C30 C2 P6 123.1(2) . . ?
C21 C2 P6 118.2(2) . . ?
P11 C6 H6A 109.5 . . ?
P11 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
P11 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C27 C7 C78 118.8(3) . . ?
C27 C7 P11 117.1(2) . . ?
C78 C7 P11 123.8(2) . . ?
C108 C13 C23 118.1(3) . . ?
C108 C13 P11 122.0(2) . . ?
C23 C13 P11 119.9(2) . . ?
C93 C17 C78 120.5(3) . . ?
C93 C17 H17 119.7 . . ?
C78 C17 H17 119.7 . . ?
C69 C21 C2 120.4(3) . . ?
C69 C21 H21 119.8 . . ?
C2 C21 H21 119.8 . . ?
C117 C23 C13 120.7(3) . . ?
C117 C23 H23 119.6 . . ?
C13 C23 H23 119.6 . . ?
C7 C27 C83 121.2(3) . . ?
C7 C27 H27 119.4 . . ?
C83 C27 H27 119.4 . . ?
P6 C28 H28A 109.5 . . ?
P6 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
P6 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C110 C30 C2 120.9(3) . . ?
C110 C30 H30 119.6 . . ?
C2 C30 H30 119.6 . . ?
C79 C36 C47 121.1(3) . . ?
C79 C36 H36 119.5 . . ?
C47 C36 H36 119.5 . . ?
C90 C47 C36 118.1(3) . . ?
C90 C47 P6 122.9(2) . . ?
C36 C47 P6 118.8(2) . . ?
C110 C54 C69 119.8(3) . . ?
C110 C54 H54 120.1 . . ?
C69 C54 H54 120.1 . . ?
C21 C69 C54 120.2(3) . . ?
C21 C69 H69 119.9 . . ?
C54 C69 H69 119.9 . . ?
C7 C78 C17 119.6(3) . . ?
C7 C78 H78 120.2 . . ?
C17 C78 H78 120.2 . . ?
C104 C79 C36 120.1(3) . . ?
C104 C79 H79 120.0 . . ?
C36 C79 H79 120.0 . . ?
C93 C83 C27 119.7(3) . . ?
C93 C83 H83 120.1 . . ?
C27 C83 H83 120.1 . . ?
C117 C86 C98 119.9(3) . . ?
C117 C86 H86 120.1 . . ?
C98 C86 H86 120.1 . . ?
C47 C90 C119 120.4(3) . . ?
C47 C90 H90 119.8 . . ?
C119 C90 H90 119.8 . . ?
C83 C93 C17 120.2(3) . . ?
C83 C93 H93 119.9 . . ?
C17 C93 H93 119.9 . . ?
C86 C98 C108 120.2(3) . . ?
C86 C98 H98 119.9 . . ?
C108 C98 H98 119.9 . . ?
C119 C104 C79 119.8(3) . . ?
C119 C104 H104 120.1 . . ?
C79 C104 H104 120.1 . . ?
C98 C108 C13 121.0(3) . . ?
C98 C108 H108 119.5 . . ?
C13 C108 H108 119.5 . . ?
C30 C110 C54 120.1(3) . . ?
C30 C110 H110 119.9 . . ?
C54 C110 H110 119.9 . . ?
C86 C117 C23 120.2(3) . . ?
C86 C117 H117 119.9 . . ?
C23 C117 H117 119.9 . . ?
C104 C119 C90 120.5(3) . . ?
C104 C119 H119 119.7 . . ?
C90 C119 H119 119.7 . . ?

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
N10 Fe1 P5 C33 179.53(15) . . . . ?
N6 Fe1 P5 C33 37.13(15) . . . . ?
P9 Fe1 P5 C33 -69.43(12) . . . . ?
N10 Fe1 P5 C5 -57.07(14) . . . . ?
N6 Fe1 P5 C5 160.53(14) . . . . ?
P9 Fe1 P5 C5 53.97(11) . . . . ?
N10 Fe1 P5 C55 62.28(14) . . . . ?
N6 Fe1 P5 C55 -80.11(14) . . . . ?
P9 Fe1 P5 C55 173.32(10) . . . . ?
N10 Fe1 P9 C37 162.82(14) . . . . ?
N6 Fe1 P9 C37 -56.27(14) . . . . ?
P5 Fe1 P9 C37 50.41(11) . . . . ?
N10 Fe1 P9 C38 39.77(16) . . . . ?
N6 Fe1 P9 C38 -179.33(15) . . . . ?
P5 Fe1 P9 C38 -72.64(13) . . . . ?
N10 Fe1 P9 C63 -79.84(14) . . . . ?
N6 Fe1 P9 C63 61.06(14) . . . . ?
P5 Fe1 P9 C63 167.75(10) . . . . ?
N10 Fe1 N6 O58 136(6) . . . . ?
P5 Fe1 N6 O58 -94(6) . . . . ?
P9 Fe1 N6 O58 9(6) . . . . ?
N6 Fe1 N10 O16 -67(16) . . . . ?
P5 Fe1 N10 O16 165(100) . . . . ?
P9 Fe1 N10 O16 59(16) . . . . ?
C33 P5 C5 C45 7.4(3) . . . . ?
C55 P5 C5 C45 112.5(3) . . . . ?
Fe1 P5 C5 C45 -120.7(2) . . . . ?
C33 P5 C5 C29 -177.1(2) . . . . ?
C55 P5 C5 C29 -72.0(2) . . . . ?
Fe1 P5 C5 C29 54.8(2) . . . . ?
C101 C20 C29 C5 1.3(5) . . . . ?
C45 C5 C29 C20 -0.1(4) . . . . ?
P5 C5 C29 C20 -175.9(2) . . . . ?
C38 P9 C37 C75 -159.4(2) . . . . ?
C63 P9 C37 C75 -52.8(2) . . . . ?
Fe1 P9 C37 C75 71.6(2) . . . . ?
C38 P9 C37 C50 24.5(3) . . . . ?
C63 P9 C37 C50 131.1(2) . . . . ?
Fe1 P9 C37 C50 -104.6(2) . . . . ?
C29 C5 C45 C99 -1.1(5) . . . . ?
P5 C5 C45 C99 174.5(3) . . . . ?
C75 C37 C50 C84 -0.7(4) . . . . ?
P9 C37 C50 C84 175.5(2) . . . . ?
C33 P5 C55 C100 -119.7(3) . . . . ?
C5 P5 C55 C100 131.3(2) . . . . ?
Fe1 P5 C55 C100 5.1(3) . . . . ?
C33 P5 C55 C91 57.1(3) . . . . ?
C5 P5 C55 C91 -51.8(3) . . . . ?
Fe1 P5 C55 C91 -178.0(2) . . . . ?
C94 C49 C62 C63 -0.7(5) . . . . ?
C49 C62 C63 C51 -0.6(4) . . . . ?
C49 C62 C63 P9 -179.4(2) . . . . ?
C66 C51 C63 C62 1.6(4) . . . . ?
C66 C51 C63 P9 -179.5(2) . . . . ?
C37 P9 C63 C62 119.7(2) . . . . ?
C38 P9 C63 C62 -132.6(2) . . . . ?
Fe1 P9 C63 C62 -5.8(3) . . . . ?
C37 P9 C63 C51 -59.2(3) . . . . ?
C38 P9 C63 C51 48.6(3) . . . . ?
Fe1 P9 C63 C51 175.4(2) . . . . ?
C63 C51 C66 C94 -1.4(5) . . . . ?
C80 C43 C75 C37 0.9(4) . . . . ?
C50 C37 C75 C43 -0.3(4) . . . . ?
P9 C37 C75 C43 -176.6(2) . . . . ?
C75 C43 C80 C84 -0.7(5) . . . . ?
C43 C80 C84 C50 -0.3(5) . . . . ?
C37 C50 C84 C80 0.9(5) . . . . ?
C105 C72 C91 C55 -0.1(5) . . . . ?
C100 C55 C91 C72 0.4(4) . . . . ?
P5 C55 C91 C72 -176.5(2) . . . . ?
C62 C49 C94 C66 0.9(5) . . . . ?
C51 C66 C94 C49 0.1(5) . . . . ?
C5 C45 C99 C101 1.1(5) . . . . ?
C91 C55 C100 C112 -0.1(5) . . . . ?
P5 C55 C100 C112 176.7(2) . . . . ?
C45 C99 C101 C20 0.2(6) . . . . ?
C29 C20 C101 C99 -1.4(5) . . . . ?
C91 C72 C105 C112 -0.5(5) . . . . ?
C72 C105 C112 C100 0.7(5) . . . . ?
C55 C100 C112 C105 -0.4(5) . . . . ?
N73 Fe2 P6 C47 53.95(15) . . . . ?
N52 Fe2 P6 C47 -164.37(15) . . . . ?
P11 Fe2 P6 C47 -55.94(11) . . . . ?
N73 Fe2 P6 C2 -64.40(14) . . . . ?
N52 Fe2 P6 C2 77.28(15) . . . . ?
P11 Fe2 P6 C2 -174.29(10) . . . . ?
N73 Fe2 P6 C28 178.56(16) . . . . ?
N52 Fe2 P6 C28 -39.76(16) . . . . ?
P11 Fe2 P6 C28 68.67(13) . . . . ?
N73 Fe2 P11 C6 -29.47(15) . . . . ?
N52 Fe2 P11 C6 -170.03(15) . . . . ?
P6 Fe2 P11 C6 79.40(12) . . . . ?
N73 Fe2 P11 C13 89.58(14) . . . . ?
N52 Fe2 P11 C13 -50.97(14) . . . . ?
P6 Fe2 P11 C13 -161.54(10) . . . . ?
N73 Fe2 P11 C7 -152.64(14) . . . . ?
N52 Fe2 P11 C7 66.81(15) . . . . ?
P6 Fe2 P11 C7 -43.76(11) . . . . ?
N73 Fe2 N52 O87 -96(9) . . . . ?
P6 Fe2 N52 O87 136(9) . . . . ?
P11 Fe2 N52 O87 31(9) . . . . ?
N52 Fe2 N73 O113 -179(100) . . . . ?
P6 Fe2 N73 O113 -49(13) . . . . ?
P11 Fe2 N73 O113 55(13) . . . . ?
C47 P6 C2 C30 19.8(3) . . . . ?
C28 P6 C2 C30 -88.5(3) . . . . ?
Fe2 P6 C2 C30 143.7(2) . . . . ?
C47 P6 C2 C21 -163.2(2) . . . . ?
C28 P6 C2 C21 88.5(3) . . . . ?
Fe2 P6 C2 C21 -39.3(3) . . . . ?
C6 P11 C7 C27 173.6(2) . . . . ?
C13 P11 C7 C27 66.1(3) . . . . ?
Fe2 P11 C7 C27 -57.6(3) . . . . ?
C6 P11 C7 C78 -12.3(3) . . . . ?
C13 P11 C7 C78 -119.8(3) . . . . ?
Fe2 P11 C7 C78 116.6(2) . . . . ?
C6 P11 C13 C108 -64.0(3) . . . . ?
C7 P11 C13 C108 44.7(3) . . . . ?
Fe2 P11 C13 C108 169.9(2) . . . . ?
C6 P11 C13 C23 115.5(3) . . . . ?
C7 P11 C13 C23 -135.9(2) . . . . ?
Fe2 P11 C13 C23 -10.6(3) . . . . ?
C30 C2 C21 C69 1.1(5) . . . . ?
P6 C2 C21 C69 -176.1(2) . . . . ?
C108 C13 C23 C117 -0.1(5) . . . . ?
P11 C13 C23 C117 -179.5(3) . . . . ?
C78 C7 C27 C83 0.0(5) . . . . ?
P11 C7 C27 C83 174.5(2) . . . . ?
C21 C2 C30 C110 0.0(5) . . . . ?
P6 C2 C30 C110 177.0(2) . . . . ?
C79 C36 C47 C90 -0.2(5) . . . . ?
C79 C36 C47 P6 175.0(2) . . . . ?
C2 P6 C47 C90 -115.3(3) . . . . ?
C28 P6 C47 C90 -10.7(3) . . . . ?
Fe2 P6 C47 C90 121.2(3) . . . . ?
C2 P6 C47 C36 69.8(3) . . . . ?
C28 P6 C47 C36 174.4(2) . . . . ?
Fe2 P6 C47 C36 -53.7(3) . . . . ?
C2 C21 C69 C54 -1.6(5) . . . . ?
C110 C54 C69 C21 1.0(5) . . . . ?
C27 C7 C78 C17 0.7(5) . . . . ?
P11 C7 C78 C17 -173.3(3) . . . . ?
C93 C17 C78 C7 -0.8(5) . . . . ?
C47 C36 C79 C104 -0.2(5) . . . . ?
C7 C27 C83 C93 -0.7(5) . . . . ?
C36 C47 C90 C119 0.3(5) . . . . ?
P6 C47 C90 C119 -174.6(3) . . . . ?
C27 C83 C93 C17 0.6(5) . . . . ?
C78 C17 C93 C83 0.2(5) . . . . ?
C117 C86 C98 C108 0.1(5) . . . . ?
C36 C79 C104 C119 0.5(5) . . . . ?
C86 C98 C108 C13 0.5(5) . . . . ?
C23 C13 C108 C98 -0.5(5) . . . . ?
P11 C13 C108 C98 178.9(2) . . . . ?
C2 C30 C110 C54 -0.5(5) . . . . ?
C69 C54 C110 C30 0.0(5) . . . . ?
C98 C86 C117 C23 -0.7(5) . . . . ?
C13 C23 C117 C86 0.7(5) . . . . ?
C79 C104 C119 C90 -0.3(6) . . . . ?
C47 C90 C119 C104 -0.1(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.076

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
####################################################################### 
# 
# 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_fw83
_database_code_depnum_ccdc_archive 'CCDC 1449123'
_audit_update_record             
;
2016-01-22 deposited with the CCDC.
2016-05-23 downloaded from the CCDC.
;
_publcif_datablock.id            {2948ec1e-69b1-4f4e-bb29-70a9e04c3ee9}

_audit_creation_method           SHELXL-97
_chemical_name_systematic        Diphos(Si)[Fe(NO)2]
_chemical_name_common            Diphos(Si)[Fe(NO)2]
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H34 Fe N2 O2 P2 Si'
_chemical_formula_sum            'C38 H34 Fe N2 O2 P2 Si'
_chemical_formula_weight         696.55

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'
Fe Fe 0.3463 0.8444 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   13.2945(4)
_cell_length_b                   14.6620(4)
_cell_length_c                   18.8123(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.101(3)
_cell_angle_gamma                90.00
_cell_volume                     3372.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    15060
_cell_measurement_theta_min      3.2050
_cell_measurement_theta_max      30.3240
_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1448
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.88387
_exptl_absorpt_correction_T_max  1.00000

_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_detector_area_resol_mean 8.4171
_diffrn_measurement_method       'ω and π scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            47367
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5936
_reflns_number_gt                4907
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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.
;

_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)+(0.0372P)²+1.6136P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5936
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0831
_refine_ls_wR_factor_gt          0.0770
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe -0.06324(2) -0.26089(2) -0.606050(16) 0.02378(10) Uani 1 1 d . . .
P1 P -0.13159(4) -0.20419(4) -0.52384(3) 0.02159(13) Uani 1 1 d . . .
P2 P -0.22703(4) -0.25243(4) -0.70770(3) 0.02134(13) Uani 1 1 d . . .
Si1 Si -0.34827(5) -0.31813(4) -0.60488(3) 0.02133(14) Uani 1 1 d . . .
O2 O 0.08153(16) -0.13385(15) -0.62990(12) 0.0632(6) Uani 1 1 d . . .
O1 O 0.00957(16) -0.44348(13) -0.56773(11) 0.0544(5) Uani 1 1 d . . .
N1 N -0.02575(15) -0.36798(13) -0.58331(10) 0.0318(4) Uani 1 1 d . . .
N2 N 0.01866(16) -0.18504(14) -0.62008(11) 0.0353(5) Uani 1 1 d . . .
C1 C -0.23223(17) -0.28091(15) -0.51333(11) 0.0249(5) Uani 1 1 d . . .
H1A H -0.2634 -0.2514 -0.4805 0.030 Uiso 1 1 calc R . .
H1B H -0.1944 -0.3351 -0.4865 0.030 Uiso 1 1 calc R . .
C2 C -0.35288(17) -0.24601(14) -0.68897(11) 0.0235(5) Uani 1 1 d . . .
H2A H -0.4142 -0.2654 -0.7350 0.028 Uiso 1 1 calc R . .
H2B H -0.3654 -0.1830 -0.6790 0.028 Uiso 1 1 calc R . .
C11 C -0.04052(16) -0.18892(14) -0.42239(11) 0.0231(4) Uani 1 1 d . . .
C12 C 0.03328(18) -0.25848(15) -0.38701(12) 0.0287(5) Uani 1 1 d . . .
H12 H 0.0385 -0.3084 -0.4159 0.034 Uiso 1 1 calc R . .
C13 C 0.09911(19) -0.25389(16) -0.30898(13) 0.0331(5) Uani 1 1 d . . .
H13 H 0.1473 -0.3012 -0.2855 0.040 Uiso 1 1 calc R . .
C14 C 0.09326(19) -0.17938(18) -0.26614(13) 0.0383(6) Uani 1 1 d . . .
H14 H 0.1377 -0.1763 -0.2138 0.046 Uiso 1 1 calc R . .
C15 C 0.02158(19) -0.10959(18) -0.30086(13) 0.0389(6) Uani 1 1 d . . .
H15 H 0.0185 -0.0590 -0.2719 0.047 Uiso 1 1 calc R . .
C16 C -0.04616(18) -0.11412(16) -0.37872(12) 0.0318(5) Uani 1 1 d . . .
H16 H -0.0953 -0.0672 -0.4016 0.038 Uiso 1 1 calc R . .
C21 C -0.20090(17) -0.09455(14) -0.55184(11) 0.0242(5) Uani 1 1 d . . .
C22 C -0.14972(19) -0.02464(16) -0.57442(14) 0.0363(6) Uani 1 1 d . . .
H22 H -0.0798 -0.0335 -0.5731 0.044 Uiso 1 1 calc R . .
C23 C -0.2015(2) 0.05812(18) -0.59884(16) 0.0482(7) Uani 1 1 d . . .
H23 H -0.1653 0.1052 -0.6122 0.058 Uiso 1 1 calc R . .
C24 C -0.3065(2) 0.07114(18) -0.60341(15) 0.0451(6) Uani 1 1 d . . .
H24 H -0.3417 0.1266 -0.6206 0.054 Uiso 1 1 calc R . .
C25 C -0.3584(2) 0.00246(17) -0.58268(14) 0.0399(6) Uani 1 1 d . . .
H25 H -0.4297 0.0109 -0.5865 0.048 Uiso 1 1 calc R . .
C26 C -0.30617(18) -0.07948(16) -0.55607(13) 0.0316(5) Uani 1 1 d . . .
H26 H -0.3419 -0.1252 -0.5408 0.038 Uiso 1 1 calc R . .
C31 C -0.26313(17) -0.34527(14) -0.77858(11) 0.0236(5) Uani 1 1 d . . .
C32 C -0.34969(18) -0.33362(16) -0.85027(12) 0.0294(5) Uani 1 1 d . . .
H32 H -0.3869 -0.2783 -0.8624 0.035 Uiso 1 1 calc R . .
C33 C -0.3800(2) -0.40424(17) -0.90307(13) 0.0355(6) Uani 1 1 d . . .
H33 H -0.4375 -0.3963 -0.9507 0.043 Uiso 1 1 calc R . .
C34 C -0.3255(2) -0.48639(17) -0.88561(14) 0.0396(6) Uani 1 1 d . . .
H34 H -0.3464 -0.5337 -0.9214 0.048 Uiso 1 1 calc R . .
C35 C -0.2399(2) -0.49848(16) -0.81483(14) 0.0368(6) Uani 1 1 d . . .
H35 H -0.2030 -0.5539 -0.8029 0.044 Uiso 1 1 calc R . .
C36 C -0.20891(18) -0.42771(15) -0.76151(12) 0.0288(5) Uani 1 1 d . . .
H36 H -0.1512 -0.4360 -0.7139 0.035 Uiso 1 1 calc R . .
C41 C -0.23249(17) -0.15382(14) -0.76909(11) 0.0229(4) Uani 1 1 d . . .
C42 C -0.15119(18) -0.14799(15) -0.79822(12) 0.0279(5) Uani 1 1 d . . .
H42 H -0.0981 -0.1933 -0.7863 0.033 Uiso 1 1 calc R . .
C43 C -0.14853(19) -0.07591(15) -0.84448(12) 0.0303(5) Uani 1 1 d . . .
H43 H -0.0937 -0.0729 -0.8635 0.036 Uiso 1 1 calc R . .
C44 C -0.2263(2) -0.00845(15) -0.86268(12) 0.0336(5) Uani 1 1 d . . .
H44 H -0.2244 0.0401 -0.8939 0.040 Uiso 1 1 calc R . .
C45 C -0.3074(2) -0.01317(16) -0.83434(14) 0.0386(6) Uani 1 1 d . . .
H45 H -0.3603 0.0323 -0.8467 0.046 Uiso 1 1 calc R . .
C46 C -0.31042(19) -0.08542(16) -0.78743(13) 0.0336(5) Uani 1 1 d . . .
H46 H -0.3651 -0.0879 -0.7683 0.040 Uiso 1 1 calc R . .
C51 C -0.33568(16) -0.44107(14) -0.62676(11) 0.0239(5) Uani 1 1 d . . .
C52 C -0.25354(18) -0.49909(15) -0.57977(13) 0.0293(5) Uani 1 1 d . . .
H52 H -0.1997 -0.4764 -0.5347 0.035 Uiso 1 1 calc R . .
C53 C -0.2505(2) -0.59001(17) -0.59887(15) 0.0392(6) Uani 1 1 d . . .
H53 H -0.1957 -0.6279 -0.5663 0.047 Uiso 1 1 calc R . .
C54 C -0.3286(2) -0.62430(17) -0.66602(15) 0.0413(6) Uani 1 1 d . . .
H54 H -0.3263 -0.6852 -0.6790 0.050 Uiso 1 1 calc R . .
C55 C -0.4100(2) -0.56831(17) -0.71380(15) 0.0401(6) Uani 1 1 d . . .
H55 H -0.4623 -0.5911 -0.7595 0.048 Uiso 1 1 calc R . .
C56 C -0.41399(18) -0.47829(16) -0.69400(13) 0.0322(5) Uani 1 1 d . . .
H56 H -0.4703 -0.4414 -0.7263 0.039 Uiso 1 1 calc R . .
C61 C -0.47508(17) -0.30417(14) -0.58487(11) 0.0233(4) Uani 1 1 d . . .
C62 C -0.56375(18) -0.24926(15) -0.62588(14) 0.0338(5) Uani 1 1 d . . .
H62 H -0.5649 -0.2182 -0.6693 0.041 Uiso 1 1 calc R . .
C63 C -0.65106(19) -0.23979(16) -0.60332(16) 0.0396(6) Uani 1 1 d . . .
H63 H -0.7097 -0.2025 -0.6316 0.047 Uiso 1 1 calc R . .
C64 C -0.6514(2) -0.28476(18) -0.53998(15) 0.0406(6) Uani 1 1 d . . .
H64 H -0.7096 -0.2776 -0.5248 0.049 Uiso 1 1 calc R . .
C65 C -0.5649(2) -0.34106(19) -0.49834(14) 0.0412(6) Uani 1 1 d . . .
H65 H -0.5652 -0.3726 -0.4555 0.049 Uiso 1 1 calc R . .
C66 C -0.47811(18) -0.35019(17) -0.52060(12) 0.0334(5) Uani 1 1 d . . .
H66 H -0.4201 -0.3880 -0.4921 0.040 Uiso 1 1 calc R . .


_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 N2 1.648(2) . ?
Fe1 N1 1.652(2) . ?
Fe1 P1 2.2385(6) . ?
Fe1 P2 2.2685(6) . ?
P1 C1 1.817(2) . ?
P1 C21 1.825(2) . ?
P1 C11 1.829(2) . ?
P2 C31 1.833(2) . ?
P2 C41 1.834(2) . ?
P2 C2 1.842(2) . ?
Si1 C51 1.871(2) . ?
Si1 C61 1.877(2) . ?
Si1 C2 1.884(2) . ?
Si1 C1 1.887(2) . ?
O2 N2 1.190(2) . ?
O1 N1 1.193(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C11 C16 1.390(3) . ?
C11 C12 1.390(3) . ?
C12 C13 1.385(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.378(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.376(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.388(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C21 C22 1.386(3) . ?
C21 C26 1.388(3) . ?
C22 C23 1.382(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.378(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.362(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.380(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C31 C36 1.379(3) . ?
C31 C32 1.398(3) . ?
C32 C33 1.381(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.377(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.383(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.389(3) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C41 C46 1.385(3) . ?
C41 C42 1.393(3) . ?
C42 C43 1.378(3) . ?
C42 H42 0.9300 . ?
C43 C44 1.374(3) . ?
C43 H43 0.9300 . ?
C44 C45 1.378(3) . ?
C44 H44 0.9300 . ?
C45 C46 1.389(3) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C51 C52 1.393(3) . ?
C51 C56 1.396(3) . ?
C52 C53 1.385(3) . ?
C52 H52 0.9300 . ?
C53 C54 1.378(4) . ?
C53 H53 0.9300 . ?
C54 C55 1.374(4) . ?
C54 H54 0.9300 . ?
C55 C56 1.378(3) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C61 C62 1.385(3) . ?
C61 C66 1.399(3) . ?
C62 C63 1.390(3) . ?
C62 H62 0.9300 . ?
C63 C64 1.363(4) . ?
C63 H63 0.9300 . ?
C64 C65 1.382(4) . ?
C64 H64 0.9300 . ?
C65 C66 1.380(3) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?

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
N2 Fe1 N1 122.10(10) . . ?
N2 Fe1 P1 109.43(7) . . ?
N1 Fe1 P1 109.70(7) . . ?
N2 Fe1 P2 107.70(7) . . ?
N1 Fe1 P2 111.26(7) . . ?
P1 Fe1 P2 92.66(2) . . ?
C1 P1 C21 105.47(10) . . ?
C1 P1 C11 100.16(9) . . ?
C21 P1 C11 104.23(9) . . ?
C1 P1 Fe1 111.17(7) . . ?
C21 P1 Fe1 115.07(7) . . ?
C11 P1 Fe1 118.98(7) . . ?
C31 P2 C41 101.12(9) . . ?
C31 P2 C2 100.31(9) . . ?
C41 P2 C2 105.41(9) . . ?
C31 P2 Fe1 117.60(7) . . ?
C41 P2 Fe1 111.20(7) . . ?
C2 P2 Fe1 119.01(7) . . ?
C51 Si1 C61 108.31(9) . . ?
C51 Si1 C2 109.41(9) . . ?
C61 Si1 C2 111.80(9) . . ?
C51 Si1 C1 111.58(10) . . ?
C61 Si1 C1 105.21(9) . . ?
C2 Si1 C1 110.47(9) . . ?
O1 N1 Fe1 174.25(19) . . ?
O2 N2 Fe1 176.6(2) . . ?
P1 C1 Si1 116.93(11) . . ?
P1 C1 H1A 108.1 . . ?
Si1 C1 H1A 108.1 . . ?
P1 C1 H1B 108.1 . . ?
Si1 C1 H1B 108.1 . . ?
H1A C1 H1B 107.3 . . ?
P2 C2 Si1 113.52(11) . . ?
P2 C2 H2A 108.9 . . ?
Si1 C2 H2A 108.9 . . ?
P2 C2 H2B 108.9 . . ?
Si1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C16 C11 C12 119.17(19) . . ?
C16 C11 P1 123.11(16) . . ?
C12 C11 P1 117.62(16) . . ?
C13 C12 C11 120.4(2) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 120.1(2) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.5(2) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 119.9(2) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C22 C21 C26 118.0(2) . . ?
C22 C21 P1 119.14(16) . . ?
C26 C21 P1 122.72(17) . . ?
C23 C22 C21 120.7(2) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 119.7(2) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 120.5(2) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C21 120.8(2) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
C36 C31 C32 119.3(2) . . ?
C36 C31 P2 121.18(16) . . ?
C32 C31 P2 119.51(16) . . ?
C33 C32 C31 120.0(2) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C32 120.4(2) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 119.9(2) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 119.9(2) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C35 120.5(2) . . ?
C31 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C46 C41 C42 118.54(19) . . ?
C46 C41 P2 124.65(16) . . ?
C42 C41 P2 116.81(16) . . ?
C43 C42 C41 120.8(2) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C44 C43 C42 120.4(2) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 119.6(2) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C44 C45 C46 120.4(2) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C41 C46 C45 120.3(2) . . ?
C41 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C52 C51 C56 117.2(2) . . ?
C52 C51 Si1 124.35(16) . . ?
C56 C51 Si1 118.48(16) . . ?
C53 C52 C51 121.2(2) . . ?
C53 C52 H52 119.4 . . ?
C51 C52 H52 119.4 . . ?
C54 C53 C52 120.1(2) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C55 C54 C53 119.9(2) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C54 C55 C56 119.9(2) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C51 121.7(2) . . ?
C55 C56 H56 119.2 . . ?
C51 C56 H56 119.2 . . ?
C62 C61 C66 117.1(2) . . ?
C62 C61 Si1 125.92(16) . . ?
C66 C61 Si1 116.96(16) . . ?
C61 C62 C63 121.2(2) . . ?
C61 C62 H62 119.4 . . ?
C63 C62 H62 119.4 . . ?
C64 C63 C62 120.5(2) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C63 C64 C65 119.8(2) . . ?
C63 C64 H64 120.1 . . ?
C65 C64 H64 120.1 . . ?
C66 C65 C64 119.6(2) . . ?
C66 C65 H65 120.2 . . ?
C64 C65 H65 120.2 . . ?
C65 C66 C61 121.8(2) . . ?
C65 C66 H66 119.1 . . ?
C61 C66 H66 119.1 . . ?

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
N2 Fe1 P1 C1 174.71(10) . . . . ?
N1 Fe1 P1 C1 -48.83(10) . . . . ?
P2 Fe1 P1 C1 64.88(8) . . . . ?
N2 Fe1 P1 C21 54.92(10) . . . . ?
N1 Fe1 P1 C21 -168.62(10) . . . . ?
P2 Fe1 P1 C21 -54.91(8) . . . . ?
N2 Fe1 P1 C11 -69.78(11) . . . . ?
N1 Fe1 P1 C11 66.68(11) . . . . ?
P2 Fe1 P1 C11 -179.61(8) . . . . ?
N2 Fe1 P2 C31 106.83(10) . . . . ?
N1 Fe1 P2 C31 -29.45(10) . . . . ?
P1 Fe1 P2 C31 -141.79(7) . . . . ?
N2 Fe1 P2 C41 -9.04(10) . . . . ?
N1 Fe1 P2 C41 -145.31(10) . . . . ?
P1 Fe1 P2 C41 102.34(7) . . . . ?
N2 Fe1 P2 C2 -131.78(11) . . . . ?
N1 Fe1 P2 C2 91.94(10) . . . . ?
P1 Fe1 P2 C2 -20.40(8) . . . . ?
N2 Fe1 N1 O1 -5.0(18) . . . . ?
P1 Fe1 N1 O1 -134.9(18) . . . . ?
P2 Fe1 N1 O1 124.0(18) . . . . ?
N1 Fe1 N2 O2 7(3) . . . . ?
P1 Fe1 N2 O2 137(3) . . . . ?
P2 Fe1 N2 O2 -124(3) . . . . ?
C21 P1 C1 Si1 71.76(14) . . . . ?
C11 P1 C1 Si1 179.75(12) . . . . ?
Fe1 P1 C1 Si1 -53.59(13) . . . . ?
C51 Si1 C1 P1 109.19(13) . . . . ?
C61 Si1 C1 P1 -133.57(12) . . . . ?
C2 Si1 C1 P1 -12.76(16) . . . . ?
C31 P2 C2 Si1 92.26(12) . . . . ?
C41 P2 C2 Si1 -163.06(10) . . . . ?
Fe1 P2 C2 Si1 -37.48(13) . . . . ?
C51 Si1 C2 P2 -63.17(13) . . . . ?
C61 Si1 C2 P2 176.85(10) . . . . ?
C1 Si1 C2 P2 60.05(14) . . . . ?
C1 P1 C11 C16 -98.0(2) . . . . ?
C21 P1 C11 C16 10.9(2) . . . . ?
Fe1 P1 C11 C16 140.75(16) . . . . ?
C1 P1 C11 C12 78.32(18) . . . . ?
C21 P1 C11 C12 -172.71(16) . . . . ?
Fe1 P1 C11 C12 -42.91(19) . . . . ?
C16 C11 C12 C13 1.0(3) . . . . ?
P1 C11 C12 C13 -175.51(17) . . . . ?
C11 C12 C13 C14 -1.2(3) . . . . ?
C12 C13 C14 C15 0.3(4) . . . . ?
C13 C14 C15 C16 0.8(4) . . . . ?
C14 C15 C16 C11 -1.0(4) . . . . ?
C12 C11 C16 C15 0.1(3) . . . . ?
P1 C11 C16 C15 176.41(18) . . . . ?
C1 P1 C21 C22 -171.36(17) . . . . ?
C11 P1 C21 C22 83.63(19) . . . . ?
Fe1 P1 C21 C22 -48.47(19) . . . . ?
C1 P1 C21 C26 4.6(2) . . . . ?
C11 P1 C21 C26 -100.40(18) . . . . ?
Fe1 P1 C21 C26 127.51(16) . . . . ?
C26 C21 C22 C23 1.3(3) . . . . ?
P1 C21 C22 C23 177.5(2) . . . . ?
C21 C22 C23 C24 -2.1(4) . . . . ?
C22 C23 C24 C25 0.9(4) . . . . ?
C23 C24 C25 C26 1.0(4) . . . . ?
C24 C25 C26 C21 -1.8(4) . . . . ?
C22 C21 C26 C25 0.6(3) . . . . ?
P1 C21 C26 C25 -175.42(17) . . . . ?
C41 P2 C31 C36 138.18(17) . . . . ?
C2 P2 C31 C36 -113.70(18) . . . . ?
Fe1 P2 C31 C36 16.9(2) . . . . ?
C41 P2 C31 C32 -44.12(18) . . . . ?
C2 P2 C31 C32 63.99(18) . . . . ?
Fe1 P2 C31 C32 -165.37(14) . . . . ?
C36 C31 C32 C33 0.0(3) . . . . ?
P2 C31 C32 C33 -177.78(16) . . . . ?
C31 C32 C33 C34 0.1(3) . . . . ?
C32 C33 C34 C35 -0.1(4) . . . . ?
C33 C34 C35 C36 0.0(4) . . . . ?
C32 C31 C36 C35 0.0(3) . . . . ?
P2 C31 C36 C35 177.67(17) . . . . ?
C34 C35 C36 C31 0.1(3) . . . . ?
C31 P2 C41 C46 111.07(19) . . . . ?
C2 P2 C41 C46 7.0(2) . . . . ?
Fe1 P2 C41 C46 -123.28(17) . . . . ?
C31 P2 C41 C42 -69.58(17) . . . . ?
C2 P2 C41 C42 -173.66(16) . . . . ?
Fe1 P2 C41 C42 56.07(17) . . . . ?
C46 C41 C42 C43 -0.2(3) . . . . ?
P2 C41 C42 C43 -179.60(16) . . . . ?
C41 C42 C43 C44 0.0(3) . . . . ?
C42 C43 C44 C45 0.0(3) . . . . ?
C43 C44 C45 C46 0.2(4) . . . . ?
C42 C41 C46 C45 0.4(3) . . . . ?
P2 C41 C46 C45 179.79(18) . . . . ?
C44 C45 C46 C41 -0.5(4) . . . . ?
C61 Si1 C51 C52 -112.83(18) . . . . ?
C2 Si1 C51 C52 125.08(18) . . . . ?
C1 Si1 C51 C52 2.5(2) . . . . ?
C61 Si1 C51 C56 66.36(18) . . . . ?
C2 Si1 C51 C56 -55.73(19) . . . . ?
C1 Si1 C51 C56 -178.29(16) . . . . ?
C56 C51 C52 C53 -0.5(3) . . . . ?
Si1 C51 C52 C53 178.71(17) . . . . ?
C51 C52 C53 C54 1.0(3) . . . . ?
C52 C53 C54 C55 -0.4(4) . . . . ?
C53 C54 C55 C56 -0.8(4) . . . . ?
C54 C55 C56 C51 1.3(4) . . . . ?
C52 C51 C56 C55 -0.7(3) . . . . ?
Si1 C51 C56 C55 -179.95(18) . . . . ?
C51 Si1 C61 C62 -119.88(19) . . . . ?
C2 Si1 C61 C62 0.7(2) . . . . ?
C1 Si1 C61 C62 120.68(19) . . . . ?
C51 Si1 C61 C66 63.19(18) . . . . ?
C2 Si1 C61 C66 -176.19(16) . . . . ?
C1 Si1 C61 C66 -56.24(18) . . . . ?
C66 C61 C62 C63 0.7(3) . . . . ?
Si1 C61 C62 C63 -176.20(18) . . . . ?
C61 C62 C63 C64 -0.1(4) . . . . ?
C62 C63 C64 C65 -0.8(4) . . . . ?
C63 C64 C65 C66 1.0(4) . . . . ?
C64 C65 C66 C61 -0.3(4) . . . . ?
C62 C61 C66 C65 -0.5(3) . . . . ?
Si1 C61 C66 C65 176.70(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.062

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
####################################################################### 
# 
# 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_fw84
_database_code_depnum_ccdc_archive 'CCDC 1449124'
_audit_update_record             
;
2016-01-22 deposited with the CCDC.
2016-05-23 downloaded from the CCDC.
;
_publcif_datablock.id            {b0a13a1c-cce0-4891-affe-2eba3bd8f7c0}

_audit_creation_method           SHELXL-97
_chemical_name_systematic        Triphos(C)[Fe(NO)2]
_chemical_name_common            Triphos(C)[Fe(NO)2]
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H39 Fe N2 O2 P3'
_chemical_formula_sum            'C41 H39 Fe N2 O2 P3'
_chemical_formula_weight         740.50

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'
Fe Fe 0.3463 0.8444 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   8.4941(8)
_cell_length_b                   24.785(2)
_cell_length_c                   18.1348(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.378(8)
_cell_angle_gamma                90.00
_cell_volume                     3623.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    3448
_cell_measurement_theta_min      3.2720
_cell_measurement_theta_max      18.8180

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1544
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_min  0.93500
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω and π scans'
_diffrn_detector_area_resol_mean 8.4171
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            51019
_diffrn_reflns_av_R_equivalents  0.2100
_diffrn_reflns_av_sigmaI/netI    0.1575
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.87
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6368
_reflns_number_gt                3280
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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.
;

_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)+(0.0124P)²+0.0000P] 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         6368
_refine_ls_number_parameters     443
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1455
_refine_ls_R_factor_gt           0.0633
_refine_ls_wR_factor_ref         0.1211
_refine_ls_wR_factor_gt          0.0926
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_restrained_S_all      0.974
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe -0.03628(8) -0.13209(3) -0.17107(4) 0.0332(2) Uani 1 1 d . . .
P2 P 0.24193(15) -0.13692(5) -0.14507(8) 0.0315(4) Uani 1 1 d . . .
P3 P 0.32397(17) -0.36929(6) -0.10046(8) 0.0414(4) Uani 1 1 d . . .
P4 P -0.07022(16) -0.21966(5) -0.14914(8) 0.0324(4) Uani 1 1 d . . .
O1 O -0.1405(4) -0.06302(15) -0.0705(2) 0.0522(11) Uani 1 1 d . . .
O2 O -0.1871(4) -0.11237(16) -0.3315(2) 0.0601(12) Uani 1 1 d . . .
N1 N -0.0920(5) -0.09297(17) -0.1105(2) 0.0364(11) Uani 1 1 d . . .
N2 N -0.1169(5) -0.12252(16) -0.2651(2) 0.0368(11) Uani 1 1 d . . .
C16 C 0.2024(6) -0.4013(2) -0.1922(3) 0.0402(14) Uani 1 1 d . . .
C28 C -0.0965(6) -0.2376(2) -0.0557(3) 0.0337(13) Uani 1 1 d . . .
C33 C -0.1313(7) -0.2898(2) -0.0395(3) 0.0535(17) Uani 1 1 d . . .
H33 H -0.1452 -0.3163 -0.0773 0.064 Uiso 1 1 calc R . .
C39 C 0.4542(6) -0.0679(2) -0.1977(3) 0.0411(14) Uani 1 1 d . . .
H39 H 0.5089 -0.0602 -0.1458 0.049 Uiso 1 1 calc R . .
C21 C 0.1863(6) -0.3843(2) -0.2660(3) 0.0512(17) Uani 1 1 d . . .
H21 H 0.2334 -0.3516 -0.2729 0.061 Uiso 1 1 calc R . .
C25 C -0.5296(8) -0.2885(3) -0.3361(3) 0.0539(17) Uani 1 1 d . . .
H25 H -0.6224 -0.3017 -0.3744 0.065 Uiso 1 1 calc R . .
C19 C 0.0287(8) -0.4622(3) -0.3219(5) 0.078(3) Uani 1 1 d . . .
H19 H -0.0293 -0.4825 -0.3650 0.093 Uiso 1 1 calc R . .
C2 C 0.0918(5) -0.26701(19) -0.1572(3) 0.0374(14) Uani 1 1 d . . .
H2A H 0.0697 -0.3018 -0.1380 0.045 Uiso 1 1 calc R . .
H2B H 0.0780 -0.2715 -0.2120 0.045 Uiso 1 1 calc R . .
C13 C 0.8360(8) -0.4497(2) -0.0585(4) 0.0638(19) Uani 1 1 d . . .
H13 H 0.9421 -0.4639 -0.0486 0.077 Uiso 1 1 calc R . .
C26 C -0.5217(6) -0.2356(2) -0.3158(3) 0.0449(15) Uani 1 1 d . . .
H26 H -0.6094 -0.2128 -0.3405 0.054 Uiso 1 1 calc R . .
C14 C 0.7483(7) -0.4325(2) -0.1325(4) 0.0574(18) Uani 1 1 d . . .
H14 H 0.7928 -0.4363 -0.1730 0.069 Uiso 1 1 calc R . .
C5 C 0.3804(6) -0.30166(19) -0.1279(3) 0.0344(13) Uani 1 1 d . . .
H5A H 0.4952 -0.2947 -0.0981 0.041 Uiso 1 1 calc R . .
H5B H 0.3738 -0.3027 -0.1823 0.041 Uiso 1 1 calc R . .
C17 C 0.1272(7) -0.4493(2) -0.1850(4) 0.0592(18) Uani 1 1 d . . .
H17 H 0.1338 -0.4616 -0.1357 0.071 Uiso 1 1 calc R . .
C1 C 0.3082(6) -0.2452(2) -0.0289(3) 0.0395(14) Uani 1 1 d . . .
H1A H 0.2493 -0.2140 -0.0206 0.059 Uiso 1 1 calc R . .
H1B H 0.4250 -0.2401 -0.0041 0.059 Uiso 1 1 calc R . .
H1C H 0.2717 -0.2764 -0.0074 0.059 Uiso 1 1 calc R . .
C12 C 0.7676(8) -0.4462(3) 0.0000(4) 0.071(2) Uani 1 1 d . . .
H12 H 0.8251 -0.4595 0.0490 0.085 Uiso 1 1 calc R . .
C10 C 0.5237(6) -0.4039(2) -0.0870(3) 0.0387(14) Uani 1 1 d . . .
C11 C 0.6116(8) -0.4225(2) -0.0132(3) 0.0622(19) Uani 1 1 d . . .
H11 H 0.5669 -0.4192 0.0273 0.075 Uiso 1 1 calc R . .
C18 C 0.0419(8) -0.4798(3) -0.2491(5) 0.079(2) Uani 1 1 d . . .
H18 H -0.0063 -0.5123 -0.2424 0.095 Uiso 1 1 calc R . .
C20 C 0.1011(7) -0.4146(3) -0.3313(4) 0.069(2) Uani 1 1 d . . .
H20 H 0.0936 -0.4025 -0.3808 0.083 Uiso 1 1 calc R . .
C15 C 0.5940(7) -0.4097(2) -0.1455(3) 0.0485(16) Uani 1 1 d . . .
H15 H 0.5355 -0.3979 -0.1953 0.058 Uiso 1 1 calc R . .
C44 C 0.3917(6) -0.0470(2) 0.0528(3) 0.0431(15) Uani 1 1 d . . .
H44 H 0.3412 -0.0233 0.0781 0.052 Uiso 1 1 calc R . .
C45 C 0.2984(6) -0.0728(2) -0.0140(3) 0.0389(14) Uani 1 1 d . . .
H45 H 0.1849 -0.0662 -0.0333 0.047 Uiso 1 1 calc R . .
C4 C 0.3293(6) -0.20407(18) -0.1524(3) 0.0340(13) Uani 1 1 d . . .
H4A H 0.3067 -0.2117 -0.2072 0.041 Uiso 1 1 calc R . .
H4B H 0.4488 -0.2013 -0.1298 0.041 Uiso 1 1 calc R . .
C27 C -0.3839(6) -0.2150(2) -0.2583(3) 0.0385(14) Uani 1 1 d . . .
H27 H -0.3798 -0.1788 -0.2447 0.046 Uiso 1 1 calc R . .
C36 C 0.2968(7) -0.0894(2) -0.3517(3) 0.0543(17) Uani 1 1 d . . .
H36 H 0.2431 -0.0966 -0.4039 0.065 Uiso 1 1 calc R . .
C43 C 0.5596(6) -0.0563(2) 0.0819(3) 0.0399(14) Uani 1 1 d . . .
H43 H 0.6237 -0.0385 0.1264 0.048 Uiso 1 1 calc R . .
C42 C 0.6312(6) -0.0921(2) 0.0447(3) 0.0454(15) Uani 1 1 d . . .
H42 H 0.7446 -0.0986 0.0645 0.054 Uiso 1 1 calc R . .
C23 C -0.2637(7) -0.3029(2) -0.2434(3) 0.0426(15) Uani 1 1 d . . .
H23 H -0.1768 -0.3262 -0.2194 0.051 Uiso 1 1 calc R . .
C34 C 0.3186(6) -0.10212(19) -0.2161(3) 0.0330(13) Uani 1 1 d . . .
C30 C -0.0979(7) -0.2127(2) 0.0725(3) 0.0570(17) Uani 1 1 d . . .
H30 H -0.0855 -0.1864 0.1104 0.068 Uiso 1 1 calc R . .
C29 C -0.0818(7) -0.1991(2) 0.0010(3) 0.0508(16) Uani 1 1 d . . .
H29 H -0.0609 -0.1634 -0.0089 0.061 Uiso 1 1 calc R . .
C40 C 0.3700(6) -0.10837(19) -0.0530(3) 0.0317(13) Uani 1 1 d . . .
C24 C -0.4018(7) -0.3225(2) -0.3004(3) 0.0511(17) Uani 1 1 d . . .
H24 H -0.4076 -0.3587 -0.3143 0.061 Uiso 1 1 calc R . .
C41 C 0.5390(6) -0.1186(2) -0.0214(3) 0.0445(15) Uani 1 1 d . . .
H41 H 0.5897 -0.1435 -0.0449 0.053 Uiso 1 1 calc R . .
C37 C 0.4321(8) -0.0558(2) -0.3300(4) 0.0560(17) Uani 1 1 d . . .
H37 H 0.4706 -0.0404 -0.3679 0.067 Uiso 1 1 calc R . .
C38 C 0.5107(7) -0.0449(2) -0.2535(4) 0.0523(17) Uani 1 1 d . . .
H38 H 0.6021 -0.0220 -0.2391 0.063 Uiso 1 1 calc R . .
C32 C -0.1457(8) -0.3034(3) 0.0321(4) 0.067(2) Uani 1 1 d . . .
H32 H -0.1651 -0.3390 0.0426 0.080 Uiso 1 1 calc R . .
C3 C 0.2742(6) -0.25346(19) -0.1161(3) 0.0299(12) Uani 1 1 d . . .
C35 C 0.2410(6) -0.1125(2) -0.2952(3) 0.0438(15) Uani 1 1 d . . .
H35 H 0.1498 -0.1355 -0.3100 0.053 Uiso 1 1 calc R . .
C31 C -0.1317(7) -0.2648(3) 0.0874(3) 0.0565(17) Uani 1 1 d . . .
H31 H -0.1451 -0.2738 0.1349 0.068 Uiso 1 1 calc R . .
C22 C -0.2529(6) -0.2491(2) -0.2217(3) 0.0333(13) Uani 1 1 d . . .


_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 N2 1.642(4) . ?
Fe1 N1 1.643(4) . ?
Fe1 P4 2.2415(15) . ?
Fe1 P2 2.2625(14) . ?
P2 C40 1.824(5) . ?
P2 C34 1.833(5) . ?
P2 C4 1.844(5) . ?
P3 C16 1.839(6) . ?
P3 C10 1.847(5) . ?
P3 C5 1.854(5) . ?
P4 C28 1.832(5) . ?
P4 C22 1.839(5) . ?
P4 C2 1.849(5) . ?
O1 N1 1.197(5) . ?
O2 N2 1.190(4) . ?
C16 C21 1.368(7) . ?
C16 C17 1.375(7) . ?
C28 C33 1.379(7) . ?
C28 C29 1.380(7) . ?
C33 C32 1.383(7) . ?
C33 H33 0.9300 . ?
C39 C38 1.372(7) . ?
C39 C34 1.384(6) . ?
C39 H39 0.9300 . ?
C21 C20 1.396(7) . ?
C21 H21 0.9300 . ?
C25 C26 1.358(7) . ?
C25 C24 1.365(7) . ?
C25 H25 0.9300 . ?
C19 C18 1.361(9) . ?
C19 C20 1.364(9) . ?
C19 H19 0.9300 . ?
C2 C3 1.530(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C13 C12 1.363(8) . ?
C13 C14 1.380(7) . ?
C13 H13 0.9300 . ?
C26 C27 1.396(6) . ?
C26 H26 0.9300 . ?
C14 C15 1.378(7) . ?
C14 H14 0.9300 . ?
C5 C3 1.552(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C17 C18 1.384(8) . ?
C17 H17 0.9300 . ?
C1 C3 1.528(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C12 C11 1.400(7) . ?
C12 H12 0.9300 . ?
C10 C15 1.381(7) . ?
C10 C11 1.389(7) . ?
C11 H11 0.9300 . ?
C18 H18 0.9300 . ?
C20 H20 0.9300 . ?
C15 H15 0.9300 . ?
C44 C43 1.375(6) . ?
C44 C45 1.378(6) . ?
C44 H44 0.9300 . ?
C45 C40 1.385(6) . ?
C45 H45 0.9300 . ?
C4 C3 1.531(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C27 C22 1.388(6) . ?
C27 H27 0.9300 . ?
C36 C37 1.373(7) . ?
C36 C35 1.381(7) . ?
C36 H36 0.9300 . ?
C43 C42 1.366(7) . ?
C43 H43 0.9300 . ?
C42 C41 1.375(6) . ?
C42 H42 0.9300 . ?
C23 C24 1.384(6) . ?
C23 C22 1.386(6) . ?
C23 H23 0.9300 . ?
C34 C35 1.400(6) . ?
C30 C31 1.368(7) . ?
C30 C29 1.387(7) . ?
C30 H30 0.9300 . ?
C29 H29 0.9300 . ?
C40 C41 1.391(6) . ?
C24 H24 0.9300 . ?
C41 H41 0.9300 . ?
C37 C38 1.365(7) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C32 C31 1.363(7) . ?
C32 H32 0.9300 . ?
C35 H35 0.9300 . ?
C31 H31 0.9300 . ?

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
N2 Fe1 N1 119.7(2) . . ?
N2 Fe1 P4 106.81(15) . . ?
N1 Fe1 P4 111.88(16) . . ?
N2 Fe1 P2 106.87(15) . . ?
N1 Fe1 P2 113.21(14) . . ?
P4 Fe1 P2 95.51(5) . . ?
C40 P2 C34 102.7(2) . . ?
C40 P2 C4 106.2(2) . . ?
C34 P2 C4 97.7(2) . . ?
C40 P2 Fe1 116.91(17) . . ?
C34 P2 Fe1 114.09(16) . . ?
C4 P2 Fe1 116.76(16) . . ?
C16 P3 C10 98.6(2) . . ?
C16 P3 C5 105.5(2) . . ?
C10 P3 C5 98.7(2) . . ?
C28 P4 C22 104.1(2) . . ?
C28 P4 C2 103.3(2) . . ?
C22 P4 C2 100.0(2) . . ?
C28 P4 Fe1 117.33(18) . . ?
C22 P4 Fe1 112.57(18) . . ?
C2 P4 Fe1 117.38(17) . . ?
O1 N1 Fe1 175.6(4) . . ?
O2 N2 Fe1 173.3(4) . . ?
C21 C16 C17 117.0(6) . . ?
C21 C16 P3 127.3(4) . . ?
C17 C16 P3 115.6(5) . . ?
C33 C28 C29 117.7(5) . . ?
C33 C28 P4 121.5(4) . . ?
C29 C28 P4 120.8(4) . . ?
C28 C33 C32 121.1(6) . . ?
C28 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C38 C39 C34 122.3(5) . . ?
C38 C39 H39 118.8 . . ?
C34 C39 H39 118.8 . . ?
C16 C21 C20 121.9(6) . . ?
C16 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C26 C25 C24 120.2(5) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C18 C19 C20 119.7(7) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C3 C2 P4 119.1(3) . . ?
C3 C2 H2A 107.5 . . ?
P4 C2 H2A 107.5 . . ?
C3 C2 H2B 107.5 . . ?
P4 C2 H2B 107.5 . . ?
H2A C2 H2B 107.0 . . ?
C12 C13 C14 120.3(6) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C25 C26 C27 120.9(5) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C15 C14 C13 119.1(6) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C3 C5 P3 116.6(3) . . ?
C3 C5 H5A 108.1 . . ?
P3 C5 H5A 108.1 . . ?
C3 C5 H5B 108.1 . . ?
P3 C5 H5B 108.1 . . ?
H5A C5 H5B 107.3 . . ?
C16 C17 C18 121.8(7) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C13 C12 C11 120.5(6) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C15 C10 C11 118.3(5) . . ?
C15 C10 P3 123.3(4) . . ?
C11 C10 P3 118.3(5) . . ?
C10 C11 C12 119.7(6) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C19 C18 C17 120.0(7) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C20 C21 119.5(7) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C14 C15 C10 122.0(5) . . ?
C14 C15 H15 119.0 . . ?
C10 C15 H15 119.0 . . ?
C43 C44 C45 119.9(5) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C44 C45 C40 121.4(5) . . ?
C44 C45 H45 119.3 . . ?
C40 C45 H45 119.3 . . ?
C3 C4 P2 120.4(3) . . ?
C3 C4 H4A 107.2 . . ?
P2 C4 H4A 107.2 . . ?
C3 C4 H4B 107.2 . . ?
P2 C4 H4B 107.2 . . ?
H4A C4 H4B 106.9 . . ?
C22 C27 C26 119.5(5) . . ?
C22 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C37 C36 C35 119.5(6) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C42 C43 C44 119.3(5) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
C43 C42 C41 121.4(5) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C24 C23 C22 120.9(5) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C39 C34 C35 116.6(5) . . ?
C39 C34 P2 124.9(4) . . ?
C35 C34 P2 118.4(4) . . ?
C31 C30 C29 120.3(6) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C28 C29 C30 121.0(6) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C45 C40 C41 117.9(5) . . ?
C45 C40 P2 118.9(4) . . ?
C41 C40 P2 123.1(4) . . ?
C25 C24 C23 119.9(6) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C42 C41 C40 120.1(5) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C38 C37 C36 120.5(6) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C37 C38 C39 119.7(5) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C31 C32 C33 120.5(6) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C1 C3 C2 111.4(4) . . ?
C1 C3 C4 110.7(4) . . ?
C2 C3 C4 111.4(4) . . ?
C1 C3 C5 108.5(4) . . ?
C2 C3 C5 107.9(4) . . ?
C4 C3 C5 106.6(4) . . ?
C36 C35 C34 121.5(5) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C32 C31 C30 119.4(6) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C23 C22 C27 118.6(5) . . ?
C23 C22 P4 123.4(4) . . ?
C27 C22 P4 118.0(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
N2 Fe1 P2 C40 144.7(2) . . . . ?
N1 Fe1 P2 C40 10.8(2) . . . . ?
P4 Fe1 P2 C40 -105.87(18) . . . . ?
N2 Fe1 P2 C34 24.9(2) . . . . ?
N1 Fe1 P2 C34 -109.0(2) . . . . ?
P4 Fe1 P2 C34 134.36(19) . . . . ?
N2 Fe1 P2 C4 -88.0(2) . . . . ?
N1 Fe1 P2 C4 138.1(2) . . . . ?
P4 Fe1 P2 C4 21.42(19) . . . . ?
N2 Fe1 P4 C28 -149.1(2) . . . . ?
N1 Fe1 P4 C28 -16.4(2) . . . . ?
P2 Fe1 P4 C28 101.36(17) . . . . ?
N2 Fe1 P4 C22 -28.3(2) . . . . ?
N1 Fe1 P4 C22 104.4(2) . . . . ?
P2 Fe1 P4 C22 -137.84(18) . . . . ?
N2 Fe1 P4 C2 86.9(2) . . . . ?
N1 Fe1 P4 C2 -140.4(2) . . . . ?
P2 Fe1 P4 C2 -22.62(19) . . . . ?
N2 Fe1 N1 O1 8(5) . . . . ?
P4 Fe1 N1 O1 -118(5) . . . . ?
P2 Fe1 N1 O1 135(5) . . . . ?
N1 Fe1 N2 O2 -14(4) . . . . ?
P4 Fe1 N2 O2 114(3) . . . . ?
P2 Fe1 N2 O2 -145(3) . . . . ?
C10 P3 C16 C21 -89.0(5) . . . . ?
C5 P3 C16 C21 12.5(5) . . . . ?
C10 P3 C16 C17 87.2(4) . . . . ?
C5 P3 C16 C17 -171.3(4) . . . . ?
C22 P4 C28 C33 49.7(5) . . . . ?
C2 P4 C28 C33 -54.4(5) . . . . ?
Fe1 P4 C28 C33 174.8(4) . . . . ?
C22 P4 C28 C29 -130.4(4) . . . . ?
C2 P4 C28 C29 125.5(4) . . . . ?
Fe1 P4 C28 C29 -5.3(5) . . . . ?
C29 C28 C33 C32 -2.0(8) . . . . ?
P4 C28 C33 C32 177.9(4) . . . . ?
C17 C16 C21 C20 -1.5(8) . . . . ?
P3 C16 C21 C20 174.6(4) . . . . ?
C28 P4 C2 C3 -82.6(4) . . . . ?
C22 P4 C2 C3 170.2(4) . . . . ?
Fe1 P4 C2 C3 48.2(4) . . . . ?
C24 C25 C26 C27 -0.1(9) . . . . ?
C12 C13 C14 C15 2.7(9) . . . . ?
C16 P3 C5 C3 100.2(4) . . . . ?
C10 P3 C5 C3 -158.3(4) . . . . ?
C21 C16 C17 C18 1.4(8) . . . . ?
P3 C16 C17 C18 -175.2(5) . . . . ?
C14 C13 C12 C11 -3.3(10) . . . . ?
C16 P3 C10 C15 46.6(5) . . . . ?
C5 P3 C10 C15 -60.6(5) . . . . ?
C16 P3 C10 C11 -136.8(4) . . . . ?
C5 P3 C10 C11 116.0(4) . . . . ?
C15 C10 C11 C12 0.3(8) . . . . ?
P3 C10 C11 C12 -176.5(5) . . . . ?
C13 C12 C11 C10 1.8(10) . . . . ?
C20 C19 C18 C17 0.6(11) . . . . ?
C16 C17 C18 C19 -0.9(10) . . . . ?
C18 C19 C20 C21 -0.7(10) . . . . ?
C16 C21 C20 C19 1.2(9) . . . . ?
C13 C14 C15 C10 -0.5(9) . . . . ?
C11 C10 C15 C14 -0.9(8) . . . . ?
P3 C10 C15 C14 175.6(4) . . . . ?
C43 C44 C45 C40 0.0(8) . . . . ?
C40 P2 C4 C3 86.6(4) . . . . ?
C34 P2 C4 C3 -167.8(4) . . . . ?
Fe1 P2 C4 C3 -45.8(4) . . . . ?
C25 C26 C27 C22 0.3(8) . . . . ?
C45 C44 C43 C42 -1.2(8) . . . . ?
C44 C43 C42 C41 0.3(9) . . . . ?
C38 C39 C34 C35 0.2(8) . . . . ?
C38 C39 C34 P2 176.9(4) . . . . ?
C40 P2 C34 C39 6.4(5) . . . . ?
C4 P2 C34 C39 -102.2(5) . . . . ?
Fe1 P2 C34 C39 133.9(4) . . . . ?
C40 P2 C34 C35 -176.9(4) . . . . ?
C4 P2 C34 C35 74.5(4) . . . . ?
Fe1 P2 C34 C35 -49.4(4) . . . . ?
C33 C28 C29 C30 1.4(8) . . . . ?
P4 C28 C29 C30 -178.5(4) . . . . ?
C31 C30 C29 C28 -1.2(9) . . . . ?
C44 C45 C40 C41 2.0(8) . . . . ?
C44 C45 C40 P2 -175.2(4) . . . . ?
C34 P2 C40 C45 108.0(4) . . . . ?
C4 P2 C40 C45 -150.0(4) . . . . ?
Fe1 P2 C40 C45 -17.7(5) . . . . ?
C34 P2 C40 C41 -69.0(5) . . . . ?
C4 P2 C40 C41 33.0(5) . . . . ?
Fe1 P2 C40 C41 165.3(4) . . . . ?
C26 C25 C24 C23 -0.1(9) . . . . ?
C22 C23 C24 C25 0.2(8) . . . . ?
C43 C42 C41 C40 1.7(9) . . . . ?
C45 C40 C41 C42 -2.8(8) . . . . ?
P2 C40 C41 C42 174.2(4) . . . . ?
C35 C36 C37 C38 -0.4(9) . . . . ?
C36 C37 C38 C39 0.2(9) . . . . ?
C34 C39 C38 C37 -0.1(9) . . . . ?
C28 C33 C32 C31 2.4(10) . . . . ?
P4 C2 C3 C1 57.1(5) . . . . ?
P4 C2 C3 C4 -67.2(5) . . . . ?
P4 C2 C3 C5 176.1(3) . . . . ?
P2 C4 C3 C1 -58.2(5) . . . . ?
P2 C4 C3 C2 66.5(5) . . . . ?
P2 C4 C3 C5 -176.0(3) . . . . ?
P3 C5 C3 C1 67.9(5) . . . . ?
P3 C5 C3 C2 -52.9(5) . . . . ?
P3 C5 C3 C4 -172.7(3) . . . . ?
C37 C36 C35 C34 0.5(8) . . . . ?
C39 C34 C35 C36 -0.4(7) . . . . ?
P2 C34 C35 C36 -177.3(4) . . . . ?
C33 C32 C31 C30 -2.1(10) . . . . ?
C29 C30 C31 C32 1.5(9) . . . . ?
C24 C23 C22 C27 -0.1(8) . . . . ?
C24 C23 C22 P4 -177.7(4) . . . . ?
C26 C27 C22 C23 -0.2(7) . . . . ?
C26 C27 C22 P4 177.6(4) . . . . ?
C28 P4 C22 C23 -81.4(5) . . . . ?
C2 P4 C22 C23 25.1(5) . . . . ?
Fe1 P4 C22 C23 150.5(4) . . . . ?
C28 P4 C22 C27 101.0(4) . . . . ?
C2 P4 C22 C27 -152.5(4) . . . . ?
Fe1 P4 C22 C27 -27.1(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.084

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
####################################################################### 
# 
# 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_pl17
_database_code_depnum_ccdc_archive 'CCDC 1449125'
_audit_update_record             
;
2016-01-22 deposited with the CCDC.
2016-05-23 downloaded from the CCDC.
;
_publcif_datablock.id            {ef59f1c9-6cb3-4a1b-93ad-910e7087c25c}

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 Triphos(Si)[Fe(NO)2]
;
_chemical_name_common            Triphos(Si)[Fe(NO)2]
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H39 Fe N2 O2 P3 Si'
_chemical_formula_sum            'C40 H39 Fe N2 O2 P3 Si'
_chemical_formula_weight         756.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

_cell_length_a                   9.2280(2)
_cell_length_b                   9.2901(2)
_cell_length_c                   12.6754(3)
_cell_angle_alpha                91.268(2)
_cell_angle_beta                 110.400(2)
_cell_angle_gamma                113.798(2)
_cell_volume                     914.96(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    112(2)
_cell_measurement_reflns_used    1372
_cell_measurement_theta_min      4.5750
_cell_measurement_theta_max      41.9980

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             394
_exptl_absorpt_coefficient_mu    5.157

_exptl_absorpt_correction_T_min  0.195
_exptl_absorpt_correction_T_max  0.357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           ?

_diffrn_ambient_temperature      112(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_measurement_method       'ω and π scans'
_diffrn_detector_area_resol_mean 10.4372
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18276
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.79
_diffrn_reflns_theta_max         76.49
_reflns_number_total             6738
_reflns_number_gt                6636
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?



_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)+(0.0313P)²+0.4292P] where P=(Fo²+2Fc²)/3'
_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.
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.0038(19)
_refine_ls_number_reflns         6738
_refine_ls_number_parameters     443
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_ref         0.0611
_refine_ls_wR_factor_gt          0.0608
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.57807(3) 0.79089(3) 0.64358(2) 0.01430(7) Uani 1 1 d . . .
P8 P 0.68243(5) 0.96254(5) 0.53788(4) 0.01389(10) Uani 1 1 d . . .
P12 P 0.74219(6) 0.51094(6) 0.34366(4) 0.01788(10) Uani 1 1 d . . .
P14 P 0.81174(5) 0.75192(5) 0.73301(4) 0.01405(10) Uani 1 1 d . . .
Si10 Si 0.93854(6) 0.82189(6) 0.52501(4) 0.01517(11) Uani 1 1 d . . .
O46 O 0.4864(2) 0.9092(2) 0.80789(15) 0.0323(4) Uani 1 1 d . . .
O48 O 0.3771(2) 0.53143(19) 0.45243(14) 0.0306(4) Uani 1 1 d . . .
N47 N 0.5304(2) 0.8661(2) 0.74021(15) 0.0198(4) Uani 1 1 d . . .
N49 N 0.4557(2) 0.6355(2) 0.53579(15) 0.0190(3) Uani 1 1 d . . .
C2 C 0.8588(2) 1.1624(2) 0.59977(16) 0.0159(4) Uani 1 1 d . . .
C3 C 0.9494(3) 1.2482(2) 0.53666(17) 0.0202(4) Uani 1 1 d . . .
H3 H 0.9138 1.2074 0.4596 0.024 Uiso 1 1 calc R . .
C4 C 1.0926(3) 1.3942(2) 0.58770(19) 0.0235(4) Uani 1 1 d . . .
H4 H 1.1524 1.4508 0.5448 0.028 Uiso 1 1 calc R . .
C5 C 1.1468(3) 1.4559(2) 0.70260(19) 0.0250(5) Uani 1 1 d . . .
H5 H 1.2449 1.5522 0.7374 0.030 Uiso 1 1 calc R . .
C6 C 1.0542(3) 1.3735(3) 0.76515(18) 0.0266(5) Uani 1 1 d . . .
H6 H 1.0885 1.4161 0.8417 0.032 Uiso 1 1 calc R . .
C7 C 0.9101(3) 1.2273(2) 0.71415(17) 0.0207(4) Uani 1 1 d . . .
H7 H 0.8479 1.1729 0.7564 0.025 Uiso 1 1 calc R . .
C9 C 0.7530(2) 0.8708(2) 0.44960(16) 0.0158(4) Uani 1 1 d . . .
H9A H 0.7842 0.9421 0.3982 0.019 Uiso 1 1 calc R . .
H9B H 0.6553 0.7724 0.4025 0.019 Uiso 1 1 calc R . .
C11 C 0.9494(3) 0.6905(2) 0.41600(17) 0.0199(4) Uani 1 1 d . . .
H11A H 0.9793 0.7511 0.3593 0.024 Uiso 1 1 calc R . .
H11B H 1.0390 0.6575 0.4536 0.024 Uiso 1 1 calc R . .
C13 C 0.8891(2) 0.6933(2) 0.63301(16) 0.0169(4) Uani 1 1 d . . .
H13A H 0.8040 0.5868 0.5905 0.020 Uiso 1 1 calc R . .
H13B H 0.9931 0.6841 0.6782 0.020 Uiso 1 1 calc R . .
C15 C 1.1494(3) 1.0034(3) 0.58907(18) 0.0232(4) Uani 1 1 d . . .
H15A H 1.2401 0.9713 0.6202 0.035 Uiso 1 1 calc R . .
H15B H 1.1489 1.0678 0.6491 0.035 Uiso 1 1 calc R . .
H15C H 1.1678 1.0645 0.5309 0.035 Uiso 1 1 calc R . .
C16 C 0.7978(3) 0.3735(2) 0.27793(16) 0.0188(4) Uani 1 1 d . . .
C17 C 0.6664(3) 0.2172(2) 0.23055(17) 0.0217(4) Uani 1 1 d . . .
H17 H 0.5581 0.1914 0.2309 0.026 Uiso 1 1 calc R . .
C18 C 0.6954(3) 0.1020(3) 0.18374(18) 0.0240(4) Uani 1 1 d . . .
H18 H 0.6061 -0.0002 0.1512 0.029 Uiso 1 1 calc R . .
C19 C 0.8566(3) 0.1366(3) 0.18461(19) 0.0240(4) Uani 1 1 d . . .
H19 H 0.8758 0.0579 0.1533 0.029 Uiso 1 1 calc R . .
C20 C 0.9902(3) 0.2908(3) 0.23293(18) 0.0229(4) Uani 1 1 d . . .
H20 H 1.0992 0.3143 0.2349 0.027 Uiso 1 1 calc R . .
C21 C 0.9602(3) 0.4086(2) 0.27787(17) 0.0200(4) Uani 1 1 d . . .
H21 H 1.0488 0.5116 0.3082 0.024 Uiso 1 1 calc R . .
C22 C 0.9971(2) 0.9160(2) 0.84183(15) 0.0159(4) Uani 1 1 d . . .
C23 C 1.1661(3) 0.9483(3) 0.85902(17) 0.0234(4) Uani 1 1 d . . .
H23 H 1.1867 0.8833 0.8149 0.028 Uiso 1 1 calc R . .
C24 C 1.3034(3) 1.0768(3) 0.94160(19) 0.0309(5) Uani 1 1 d . . .
H24 H 1.4155 1.0970 0.9531 0.037 Uiso 1 1 calc R . .
C25 C 1.2739(3) 1.1755(3) 1.00729(19) 0.0311(5) Uani 1 1 d . . .
H25 H 1.3659 1.2634 1.0611 0.037 Uiso 1 1 calc R . .
C26 C 1.1080(3) 1.1423(3) 0.99229(18) 0.0268(5) Uani 1 1 d . . .
H26 H 1.0881 1.2074 1.0369 0.032 Uiso 1 1 calc R . .
C27 C 0.9695(3) 1.0123(2) 0.91112(17) 0.0212(4) Uani 1 1 d . . .
H27 H 0.8580 0.9895 0.9030 0.025 Uiso 1 1 calc R . .
C28 C 0.6349(3) 0.5768(2) 0.21492(17) 0.0205(4) Uani 1 1 d . . .
C29 C 0.4726(3) 0.5647(3) 0.19621(18) 0.0246(4) Uani 1 1 d . . .
H29 H 0.4223 0.5247 0.2478 0.030 Uiso 1 1 calc R . .
C30 C 0.3842(3) 0.6120(3) 0.1009(2) 0.0319(5) Uani 1 1 d . . .
H30 H 0.2765 0.6052 0.0900 0.038 Uiso 1 1 calc R . .
C31 C 0.4569(3) 0.6690(3) 0.02241(19) 0.0337(6) Uani 1 1 d . . .
H31 H 0.3983 0.7007 -0.0413 0.040 Uiso 1 1 calc R . .
C32 C 0.6172(3) 0.6785(3) 0.0397(2) 0.0346(6) Uani 1 1 d . . .
H32 H 0.6661 0.7152 -0.0132 0.041 Uiso 1 1 calc R . .
C33 C 0.7055(3) 0.6333(3) 0.13560(19) 0.0283(5) Uani 1 1 d . . .
H33 H 0.8137 0.6410 0.1467 0.034 Uiso 1 1 calc R . .
C34 C 0.7774(3) 0.5847(2) 0.81005(16) 0.0180(4) Uani 1 1 d . . .
C35 C 0.6272(3) 0.4422(3) 0.75860(19) 0.0291(5) Uani 1 1 d . . .
H35 H 0.5436 0.4368 0.6892 0.035 Uiso 1 1 calc R . .
C36 C 0.6013(3) 0.3089(3) 0.8095(2) 0.0369(6) Uani 1 1 d . . .
H36 H 0.5022 0.2139 0.7732 0.044 Uiso 1 1 calc R . .
C37 C 0.7226(3) 0.3164(3) 0.9149(2) 0.0298(5) Uani 1 1 d . . .
H37 H 0.7046 0.2270 0.9495 0.036 Uiso 1 1 calc R . .
C38 C 0.8698(3) 0.4576(3) 0.96761(19) 0.0264(5) Uani 1 1 d . . .
H38 H 0.9506 0.4637 1.0386 0.032 Uiso 1 1 calc R . .
C39 C 0.8984(3) 0.5911(3) 0.91564(17) 0.0230(4) Uani 1 1 d . . .
H39 H 0.9990 0.6851 0.9515 0.028 Uiso 1 1 calc R . .
C40 C 0.5119(2) 0.9991(2) 0.43326(16) 0.0171(4) Uani 1 1 d . . .
C41 C 0.4909(3) 1.1353(2) 0.45473(18) 0.0221(4) Uani 1 1 d . . .
H41 H 0.5682 1.2120 0.5208 0.026 Uiso 1 1 calc R . .
C42 C 0.3544(3) 1.1573(3) 0.3775(2) 0.0274(5) Uani 1 1 d . . .
H42 H 0.3404 1.2482 0.3925 0.033 Uiso 1 1 calc R . .
C43 C 0.2399(3) 1.0444(3) 0.2789(2) 0.0292(5) Uani 1 1 d . . .
H43 H 0.1496 1.0598 0.2271 0.035 Uiso 1 1 calc R . .
C44 C 0.2596(3) 0.9082(3) 0.25701(19) 0.0281(5) Uani 1 1 d . . .
H44 H 0.1824 0.8322 0.1905 0.034 Uiso 1 1 calc R . .
C45 C 0.3942(3) 0.8846(3) 0.33398(18) 0.0240(4) Uani 1 1 d . . .
H45 H 0.4060 0.7922 0.3194 0.029 Uiso 1 1 calc R . .



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 N49 1.6574(17) . ?
Fe1 N47 1.6637(19) . ?
Fe1 P14 2.2383(5) . ?
Fe1 P8 2.2405(5) . ?
P8 C9 1.821(2) . ?
P8 C2 1.8214(19) . ?
P8 C40 1.8295(19) . ?
P12 C16 1.835(2) . ?
P12 C11 1.848(2) . ?
P12 C28 1.850(2) . ?
P14 C22 1.8197(19) . ?
P14 C13 1.824(2) . ?
P14 C34 1.8311(19) . ?
Si10 C15 1.865(2) . ?
Si10 C11 1.879(2) . ?
Si10 C9 1.887(2) . ?
Si10 C13 1.8915(19) . ?
O46 N47 1.192(3) . ?
O48 N49 1.197(2) . ?
C2 C3 1.390(3) . ?
C2 C7 1.394(3) . ?
C3 C4 1.387(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.391(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C21 1.400(3) . ?
C16 C17 1.405(3) . ?
C17 C18 1.373(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.385(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.399(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.388(3) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C27 1.393(3) . ?
C22 C23 1.397(3) . ?
C23 C24 1.387(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.391(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.374(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.390(3) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C33 1.384(3) . ?
C28 C29 1.389(3) . ?
C29 C30 1.394(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.386(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.383(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.388(3) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C39 1.394(3) . ?
C34 C35 1.396(3) . ?
C35 C36 1.382(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.390(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.380(3) . ?
C37 H37 0.9300 . ?
C38 C39 1.391(3) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.390(3) . ?
C40 C45 1.396(3) . ?
C41 C42 1.394(3) . ?
C41 H41 0.9300 . ?
C42 C43 1.381(3) . ?
C42 H42 0.9300 . ?
C43 C44 1.384(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.388(3) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?

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
N49 Fe1 N47 130.50(9) . . ?
N49 Fe1 P14 103.58(6) . . ?
N47 Fe1 P14 109.45(6) . . ?
N49 Fe1 P8 95.16(6) . . ?
N47 Fe1 P8 115.04(6) . . ?
P14 Fe1 P8 97.917(19) . . ?
C9 P8 C2 104.15(9) . . ?
C9 P8 C40 103.71(9) . . ?
C2 P8 C40 103.62(9) . . ?
C9 P8 Fe1 109.67(6) . . ?
C2 P8 Fe1 123.16(6) . . ?
C40 P8 Fe1 110.72(6) . . ?
C16 P12 C11 104.07(9) . . ?
C16 P12 C28 100.11(9) . . ?
C11 P12 C28 102.20(9) . . ?
C22 P14 C13 106.61(9) . . ?
C22 P14 C34 102.34(9) . . ?
C13 P14 C34 101.30(9) . . ?
C22 P14 Fe1 117.55(7) . . ?
C13 P14 Fe1 112.35(6) . . ?
C34 P14 Fe1 114.96(7) . . ?
C15 Si10 C11 108.50(10) . . ?
C15 Si10 C9 112.97(9) . . ?
C11 Si10 C9 107.59(9) . . ?
C15 Si10 C13 112.87(9) . . ?
C11 Si10 C13 105.04(9) . . ?
C9 Si10 C13 109.42(9) . . ?
O46 N47 Fe1 175.19(17) . . ?
O48 N49 Fe1 173.61(16) . . ?
C3 C2 C7 119.16(18) . . ?
C3 C2 P8 121.10(15) . . ?
C7 C2 P8 119.65(15) . . ?
C4 C3 C2 120.51(19) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 120.17(19) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 119.66(19) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 120.3(2) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C2 120.11(19) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
P8 C9 Si10 117.73(10) . . ?
P8 C9 H9A 107.9 . . ?
Si10 C9 H9A 107.9 . . ?
P8 C9 H9B 107.9 . . ?
Si10 C9 H9B 107.9 . . ?
H9A C9 H9B 107.2 . . ?
P12 C11 Si10 111.48(11) . . ?
P12 C11 H11A 109.3 . . ?
Si10 C11 H11A 109.3 . . ?
P12 C11 H11B 109.3 . . ?
Si10 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
P14 C13 Si10 120.00(11) . . ?
P14 C13 H13A 107.3 . . ?
Si10 C13 H13A 107.3 . . ?
P14 C13 H13B 107.3 . . ?
Si10 C13 H13B 107.3 . . ?
H13A C13 H13B 106.9 . . ?
Si10 C15 H15A 109.5 . . ?
Si10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 118.4(2) . . ?
C21 C16 P12 125.74(15) . . ?
C17 C16 P12 115.74(16) . . ?
C18 C17 C16 120.9(2) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 120.57(19) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 119.5(2) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C21 C20 C19 120.1(2) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C16 120.50(18) . . ?
C20 C21 H21 119.8 . . ?
C16 C21 H21 119.8 . . ?
C27 C22 C23 118.81(18) . . ?
C27 C22 P14 118.78(15) . . ?
C23 C22 P14 122.41(16) . . ?
C24 C23 C22 120.3(2) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 120.3(2) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 119.6(2) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 120.6(2) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C22 120.3(2) . . ?
C26 C27 H27 119.8 . . ?
C22 C27 H27 119.8 . . ?
C33 C28 C29 118.6(2) . . ?
C33 C28 P12 123.74(17) . . ?
C29 C28 P12 117.63(17) . . ?
C28 C29 C30 120.7(2) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C31 C30 C29 120.0(2) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C30 119.4(2) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C31 C32 C33 120.2(2) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C28 C33 C32 121.0(2) . . ?
C28 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C39 C34 C35 118.50(18) . . ?
C39 C34 P14 122.76(15) . . ?
C35 C34 P14 118.68(15) . . ?
C36 C35 C34 120.8(2) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C37 120.3(2) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C38 C37 C36 119.4(2) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C37 C38 C39 120.6(2) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C38 C39 C34 120.39(19) . . ?
C38 C39 H39 119.8 . . ?
C34 C39 H39 119.8 . . ?
C41 C40 C45 119.19(19) . . ?
C41 C40 P8 120.69(15) . . ?
C45 C40 P8 119.99(16) . . ?
C40 C41 C42 120.2(2) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C43 C42 C41 120.2(2) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C42 C43 C44 120.0(2) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C45 120.2(2) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C44 C45 C40 120.2(2) . . ?
C44 C45 H45 119.9 . . ?
C40 C45 H45 119.9 . . ?
_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_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
N49 Fe1 P8 C9 -47.43(9) . . . . ?
N47 Fe1 P8 C9 172.94(10) . . . . ?
P14 Fe1 P8 C9 57.09(7) . . . . ?
N49 Fe1 P8 C2 -170.37(10) . . . . ?
N47 Fe1 P8 C2 50.00(11) . . . . ?
P14 Fe1 P8 C2 -65.85(8) . . . . ?
N49 Fe1 P8 C40 66.42(10) . . . . ?
N47 Fe1 P8 C40 -73.21(10) . . . . ?
P14 Fe1 P8 C40 170.94(7) . . . . ?
N49 Fe1 P14 C22 168.90(9) . . . . ?
N47 Fe1 P14 C22 -48.55(9) . . . . ?
P8 Fe1 P14 C22 71.60(7) . . . . ?
N49 Fe1 P14 C13 44.64(9) . . . . ?
N47 Fe1 P14 C13 -172.82(10) . . . . ?
P8 Fe1 P14 C13 -52.66(7) . . . . ?
N49 Fe1 P14 C34 -70.51(10) . . . . ?
N47 Fe1 P14 C34 72.03(10) . . . . ?
P8 Fe1 P14 C34 -167.82(7) . . . . ?
N49 Fe1 N47 O46 23(2) . . . . ?
P14 Fe1 N47 O46 -106(2) . . . . ?
P8 Fe1 N47 O46 145(2) . . . . ?
N47 Fe1 N49 O48 147.9(15) . . . . ?
P14 Fe1 N49 O48 -81.1(15) . . . . ?
P8 Fe1 N49 O48 18.4(15) . . . . ?
C9 P8 C2 C3 37.35(18) . . . . ?
C40 P8 C2 C3 -70.87(18) . . . . ?
Fe1 P8 C2 C3 162.76(14) . . . . ?
C9 P8 C2 C7 -139.21(17) . . . . ?
C40 P8 C2 C7 112.58(17) . . . . ?
Fe1 P8 C2 C7 -13.8(2) . . . . ?
C7 C2 C3 C4 2.1(3) . . . . ?
P8 C2 C3 C4 -174.44(16) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C3 C4 C5 C6 -2.0(3) . . . . ?
C4 C5 C6 C7 1.7(4) . . . . ?
C5 C6 C7 C2 0.5(4) . . . . ?
C3 C2 C7 C6 -2.4(3) . . . . ?
P8 C2 C7 C6 174.24(17) . . . . ?
C2 P8 C9 Si10 68.98(12) . . . . ?
C40 P8 C9 Si10 177.13(10) . . . . ?
Fe1 P8 C9 Si10 -64.58(11) . . . . ?
C15 Si10 C9 P8 -72.39(13) . . . . ?
C11 Si10 C9 P8 167.88(10) . . . . ?
C13 Si10 C9 P8 54.28(13) . . . . ?
C16 P12 C11 Si10 -162.85(10) . . . . ?
C28 P12 C11 Si10 93.30(12) . . . . ?
C15 Si10 C11 P12 -177.70(10) . . . . ?
C9 Si10 C11 P12 -55.16(12) . . . . ?
C13 Si10 C11 P12 61.35(12) . . . . ?
C22 P14 C13 Si10 -75.67(12) . . . . ?
C34 P14 C13 Si10 177.65(11) . . . . ?
Fe1 P14 C13 Si10 54.46(12) . . . . ?
C15 Si10 C13 P14 78.04(14) . . . . ?
C11 Si10 C13 P14 -163.93(11) . . . . ?
C9 Si10 C13 P14 -48.68(14) . . . . ?
C11 P12 C16 C21 -4.46(19) . . . . ?
C28 P12 C16 C21 100.97(18) . . . . ?
C11 P12 C16 C17 171.26(15) . . . . ?
C28 P12 C16 C17 -83.31(16) . . . . ?
C21 C16 C17 C18 -1.0(3) . . . . ?
P12 C16 C17 C18 -177.00(16) . . . . ?
C16 C17 C18 C19 1.5(3) . . . . ?
C17 C18 C19 C20 -0.5(3) . . . . ?
C18 C19 C20 C21 -1.1(3) . . . . ?
C19 C20 C21 C16 1.6(3) . . . . ?
C17 C16 C21 C20 -0.6(3) . . . . ?
P12 C16 C21 C20 175.02(15) . . . . ?
C13 P14 C22 C27 163.03(15) . . . . ?
C34 P14 C22 C27 -91.03(17) . . . . ?
Fe1 P14 C22 C27 35.94(17) . . . . ?
C13 P14 C22 C23 -17.47(19) . . . . ?
C34 P14 C22 C23 88.47(18) . . . . ?
Fe1 P14 C22 C23 -144.56(15) . . . . ?
C27 C22 C23 C24 -1.8(3) . . . . ?
P14 C22 C23 C24 178.73(17) . . . . ?
C22 C23 C24 C25 -0.6(3) . . . . ?
C23 C24 C25 C26 1.9(3) . . . . ?
C24 C25 C26 C27 -0.8(3) . . . . ?
C25 C26 C27 C22 -1.6(3) . . . . ?
C23 C22 C27 C26 2.8(3) . . . . ?
P14 C22 C27 C26 -177.64(16) . . . . ?
C16 P12 C28 C33 -50.3(2) . . . . ?
C11 P12 C28 C33 56.6(2) . . . . ?
C16 P12 C28 C29 128.07(17) . . . . ?
C11 P12 C28 C29 -125.00(17) . . . . ?
C33 C28 C29 C30 -1.5(3) . . . . ?
P12 C28 C29 C30 -179.94(16) . . . . ?
C28 C29 C30 C31 1.2(3) . . . . ?
C29 C30 C31 C32 0.0(4) . . . . ?
C30 C31 C32 C33 -0.9(4) . . . . ?
C29 C28 C33 C32 0.6(3) . . . . ?
P12 C28 C33 C32 178.96(18) . . . . ?
C31 C32 C33 C28 0.6(4) . . . . ?
C22 P14 C34 C39 -13.0(2) . . . . ?
C13 P14 C34 C39 97.0(2) . . . . ?
Fe1 P14 C34 C39 -141.64(17) . . . . ?
C22 P14 C34 C35 169.97(19) . . . . ?
C13 P14 C34 C35 -80.0(2) . . . . ?
Fe1 P14 C34 C35 41.3(2) . . . . ?
C39 C34 C35 C36 -1.8(4) . . . . ?
P14 C34 C35 C36 175.3(2) . . . . ?
C34 C35 C36 C37 2.0(4) . . . . ?
C35 C36 C37 C38 -0.6(4) . . . . ?
C36 C37 C38 C39 -0.9(4) . . . . ?
C37 C38 C39 C34 0.9(4) . . . . ?
C35 C34 C39 C38 0.4(4) . . . . ?
P14 C34 C39 C38 -176.61(18) . . . . ?
C9 P8 C40 C41 -143.61(17) . . . . ?
C2 P8 C40 C41 -35.07(19) . . . . ?
Fe1 P8 C40 C41 98.82(16) . . . . ?
C9 P8 C40 C45 40.53(19) . . . . ?
C2 P8 C40 C45 149.08(17) . . . . ?
Fe1 P8 C40 C45 -77.03(18) . . . . ?
C45 C40 C41 C42 -0.4(3) . . . . ?
P8 C40 C41 C42 -176.24(16) . . . . ?
C40 C41 C42 C43 -0.4(3) . . . . ?
C41 C42 C43 C44 0.6(3) . . . . ?
C42 C43 C44 C45 0.0(4) . . . . ?
C43 C44 C45 C40 -0.8(3) . . . . ?
C41 C40 C45 C44 1.0(3) . . . . ?
P8 C40 C45 C44 176.91(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        76.49
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.044

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
