# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_KSY-121
_database_code_depnum_ccdc_archive 'CCDC 1441570'
_audit_update_record             
;
2015-12-10 deposited with the CCDC.
2016-01-14 downloaded from the CCDC.
;


# CHEMICAL DATA
_chemical_formula_moiety         'C21 H19 P'
_chemical_formula_sum            'C21 H19 P'
_chemical_formula_weight         302.33

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_Int_Tables_number      1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   5.6674(19)
_cell_length_b                   8.267(3)
_cell_length_c                   9.097(3)
_cell_angle_alpha                101.836(8)
_cell_angle_beta                 101.813(6)
_cell_angle_gamma                92.712(6)
_cell_volume                     406.5(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    1949
_cell_measurement_theta_min      4.7849
_cell_measurement_theta_max      27.4835

_exptl_crystal_preparation       
'mounted on the CryoLoop with Palaton oil and placed in N2 stream at 200(2) K'
_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             160
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9681
_exptl_absorpt_correction_T_max  0.9903
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_special_details           ?


# EXPERIMENTAL DATA
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_method       'ω and φ'
_diffrn_measurement_device       'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_device_details 'AFC7: Eulerian 3-circle'
_diffrn_detector_area_resol_mean 7.32
_diffrn_ambient_temperature      200(2)
_diffrn_source_power             16.8000
_diffrn_source_voltage           60.0000
_diffrn_source_current           280.0000

_diffrn_reflns_number            4016
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_min         4.79
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.979

_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -80.0000 - 100.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Phi
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 0.0000
	             XTD: 35.1877
	          2theta: 9.8037
scan:
	Number of images: 100
	           Slice: -30.0000 - 20.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 0.0000
	             XTD: 35.1877
	          2theta: 9.8037
scan:
	Number of images: 100
	           Slice: -30.0000 - 20.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 90.0000
	             XTD: 35.1877
	          2theta: 9.8037
scan:
	Number of images: 100
	           Slice: -30.0000 - 20.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 180.0000
	             XTD: 35.1877
	          2theta: 9.8037

;


# REFINEMENT DATA
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_reflns_number_total             2565
_reflns_number_gt                2468
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0368P)²+0.1449P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2565
_refine_ls_number_parameters     264
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.0997
_refine_ls_wR_factor_gt          0.0984
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(11)

_refine_diff_density_max         0.237
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.044

_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_cell_refinement       'CrystalClear (Rigaku, 2001)'
_computing_data_reduction        'CrystalClear (Rigaku, 2001)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97



# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.50156(10) 0.80028(8) 0.80169(8) 0.02553(18) Uani 1 1 d . . .
C1 C 0.4881(5) 1.0023(3) 0.7451(3) 0.0232(5) Uani 1 1 d . . .
C2 C 0.2830(5) 1.0510(4) 0.6590(3) 0.0287(6) Uani 1 1 d . . .
H2A H 0.135(6) 0.977(4) 0.626(4) 0.030(8) Uiso 1 1 d . . .
C3 C 0.2881(6) 1.2019(4) 0.6157(4) 0.0329(7) Uani 1 1 d . . .
H3A H 0.141(7) 1.226(4) 0.547(4) 0.040(9) Uiso 1 1 d . . .
C4 C 0.4989(6) 1.3074(4) 0.6591(4) 0.0341(7) Uani 1 1 d . . .
H4A H 0.489(6) 1.405(5) 0.630(4) 0.044(10) Uiso 1 1 d . . .
C5 C 0.7028(6) 1.2611(4) 0.7444(4) 0.0376(8) Uani 1 1 d . . .
H5A H 0.861(8) 1.338(5) 0.781(5) 0.060(12) Uiso 1 1 d . . .
C6 C 0.6999(5) 1.1092(4) 0.7859(4) 0.0316(7) Uani 1 1 d . . .
H6A H 0.834(6) 1.073(4) 0.845(4) 0.038(9) Uiso 1 1 d . . .
C7 C 0.5585(5) 0.8758(4) 1.0118(4) 0.0279(6) Uani 1 1 d . . .
C8 C 0.7712(6) 0.8386(4) 1.1006(4) 0.0338(7) Uani 1 1 d . . .
H8A H 0.867(7) 0.767(5) 1.049(5) 0.049(11) Uiso 1 1 d . . .
C9 C 0.8327(6) 0.9026(4) 1.2586(4) 0.0403(8) Uani 1 1 d . . .
H9A H 0.975(8) 0.874(5) 1.313(5) 0.057(12) Uiso 1 1 d . . .
C10 C 0.6839(7) 1.0030(4) 1.3298(4) 0.0375(8) Uani 1 1 d . . .
H10A H 0.720(6) 1.042(4) 1.439(5) 0.042(10) Uiso 1 1 d . . .
C11 C 0.4698(7) 1.0384(4) 1.2427(4) 0.0382(8) Uani 1 1 d . . .
H11A H 0.357(6) 1.107(4) 1.293(4) 0.040(9) Uiso 1 1 d . . .
C12 C 0.4104(6) 0.9757(4) 1.0853(4) 0.0334(7) Uani 1 1 d . . .
H12A H 0.267(6) 1.003(4) 1.033(4) 0.024(8) Uiso 1 1 d . . .
C13 C 0.1847(5) 0.7231(4) 0.7552(4) 0.0299(6) Uani 1 1 d . . .
H13A H 0.112(7) 0.749(5) 0.841(5) 0.054(11) Uiso 1 1 d . . .
C14 C 0.0538(5) 0.6346(3) 0.6202(4) 0.0289(6) Uani 1 1 d . . .
H14A H -0.111(6) 0.599(4) 0.611(4) 0.029(8) Uiso 1 1 d . . .
C15 C 0.1197(5) 0.5814(3) 0.4723(3) 0.0259(6) Uani 1 1 d . . .
C16 C 0.3200(5) 0.6514(3) 0.4311(4) 0.0294(6) Uani 1 1 d . . .
H16A H 0.425(6) 0.749(4) 0.506(4) 0.031(8) Uiso 1 1 d . . .
C17 C 0.3771(6) 0.5917(4) 0.2913(4) 0.0298(7) Uani 1 1 d . . .
H17A H 0.522(6) 0.643(4) 0.258(4) 0.031(8) Uiso 1 1 d . . .
C18 C 0.2363(6) 0.4612(4) 0.1827(4) 0.0339(7) Uani 1 1 d . . .
C19 C 0.0341(6) 0.3921(4) 0.2214(4) 0.0364(7) Uani 1 1 d . . .
H19A H -0.082(7) 0.308(4) 0.138(4) 0.039(9) Uiso 1 1 d . . .
C20 C -0.0237(6) 0.4519(4) 0.3612(4) 0.0323(7) Uani 1 1 d . . .
H20A H -0.162(7) 0.410(4) 0.381(4) 0.041(10) Uiso 1 1 d . . .
C21 C 0.3048(8) 0.4006(5) 0.0315(4) 0.0486(9) Uani 1 1 d . . .
H21A H 0.2780 0.4848 -0.0303 0.073 Uiso 1 1 calc R . .
H21B H 0.2051 0.2975 -0.0237 0.073 Uiso 1 1 calc R . .
H21C H 0.4760 0.3798 0.0498 0.073 Uiso 1 1 calc R . .




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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C13 1.811(3) . ?
P1 C7 1.841(3) . ?
P1 C1 1.846(3) . ?
C1 C2 1.388(4) . ?
C1 C6 1.394(4) . ?
C2 C3 1.384(4) . ?
C2 H2A 0.97(3) . ?
C3 C4 1.382(5) . ?
C3 H3A 0.99(4) . ?
C4 C5 1.371(5) . ?
C4 H4A 0.90(4) . ?
C5 C6 1.384(4) . ?
C5 H5A 1.03(4) . ?
C6 H6A 0.93(4) . ?
C7 C12 1.379(4) . ?
C7 C8 1.393(4) . ?
C8 C9 1.390(5) . ?
C8 H8A 0.94(4) . ?
C9 C10 1.375(6) . ?
C9 H9A 0.92(4) . ?
C10 C11 1.386(5) . ?
C10 H10A 0.95(4) . ?
C11 C12 1.383(5) . ?
C11 H11A 1.00(4) . ?
C12 H12A 0.92(3) . ?
C13 C14 1.342(4) . ?
C13 H13A 0.94(4) . ?
C14 C15 1.456(4) . ?
C14 H14A 0.95(3) . ?
C15 C16 1.402(4) . ?
C15 C20 1.402(4) . ?
C16 C17 1.375(4) . ?
C16 H16A 1.02(3) . ?
C17 C18 1.391(4) . ?
C17 H17A 1.03(3) . ?
C18 C19 1.396(5) . ?
C18 C21 1.499(5) . ?
C19 C20 1.377(5) . ?
C19 H19A 1.01(4) . ?
C20 H20A 0.91(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

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
C13 P1 C7 101.91(14) . . ?
C13 P1 C1 101.90(13) . . ?
C7 P1 C1 98.70(12) . . ?
C2 C1 C6 118.2(2) . . ?
C2 C1 P1 124.0(2) . . ?
C6 C1 P1 117.8(2) . . ?
C3 C2 C1 121.0(3) . . ?
C3 C2 H2A 119.1(19) . . ?
C1 C2 H2A 119.9(19) . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3A 122(2) . . ?
C2 C3 H3A 117(2) . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4A 125(2) . . ?
C3 C4 H4A 116(2) . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 H5A 122(2) . . ?
C6 C5 H5A 118(2) . . ?
C5 C6 C1 120.6(3) . . ?
C5 C6 H6A 124(2) . . ?
C1 C6 H6A 116(2) . . ?
C12 C7 C8 118.2(3) . . ?
C12 C7 P1 123.7(2) . . ?
C8 C7 P1 118.0(2) . . ?
C9 C8 C7 120.5(3) . . ?
C9 C8 H8A 122(2) . . ?
C7 C8 H8A 117(2) . . ?
C10 C9 C8 120.5(3) . . ?
C10 C9 H9A 122(3) . . ?
C8 C9 H9A 118(3) . . ?
C9 C10 C11 119.3(4) . . ?
C9 C10 H10A 121(2) . . ?
C11 C10 H10A 120(2) . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 H11A 120(2) . . ?
C10 C11 H11A 120(2) . . ?
C7 C12 C11 121.5(3) . . ?
C7 C12 H12A 122(2) . . ?
C11 C12 H12A 116(2) . . ?
C14 C13 P1 127.9(2) . . ?
C14 C13 H13A 120(2) . . ?
P1 C13 H13A 112(2) . . ?
C13 C14 C15 130.6(3) . . ?
C13 C14 H14A 120(2) . . ?
C15 C14 H14A 110(2) . . ?
C16 C15 C20 116.4(3) . . ?
C16 C15 C14 124.4(3) . . ?
C20 C15 C14 119.2(3) . . ?
C17 C16 C15 121.6(3) . . ?
C17 C16 H16A 119(2) . . ?
C15 C16 H16A 119(2) . . ?
C16 C17 C18 121.7(3) . . ?
C16 C17 H17A 122.7(18) . . ?
C18 C17 H17A 115.6(18) . . ?
C17 C18 C19 117.3(3) . . ?
C17 C18 C21 119.9(3) . . ?
C19 C18 C21 122.8(3) . . ?
C20 C19 C18 121.1(3) . . ?
C20 C19 H19A 120(2) . . ?
C18 C19 H19A 118(2) . . ?
C19 C20 C15 121.9(3) . . ?
C19 C20 H20A 119(2) . . ?
C15 C20 H20A 119(2) . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 P1 C1 C2 -12.1(3) . . . . ?
C7 P1 C1 C2 -116.3(2) . . . . ?
C13 P1 C1 C6 170.8(2) . . . . ?
C7 P1 C1 C6 66.5(2) . . . . ?
C6 C1 C2 C3 -0.4(4) . . . . ?
P1 C1 C2 C3 -177.6(3) . . . . ?
C1 C2 C3 C4 -0.5(5) . . . . ?
C2 C3 C4 C5 0.3(5) . . . . ?
C3 C4 C5 C6 0.7(5) . . . . ?
C4 C5 C6 C1 -1.6(5) . . . . ?
C2 C1 C6 C5 1.4(4) . . . . ?
P1 C1 C6 C5 178.8(2) . . . . ?
C13 P1 C7 C12 -48.0(3) . . . . ?
C1 P1 C7 C12 56.2(3) . . . . ?
C13 P1 C7 C8 136.3(2) . . . . ?
C1 P1 C7 C8 -119.5(2) . . . . ?
C12 C7 C8 C9 -0.8(4) . . . . ?
P1 C7 C8 C9 175.2(2) . . . . ?
C7 C8 C9 C10 0.3(5) . . . . ?
C8 C9 C10 C11 0.8(5) . . . . ?
C9 C10 C11 C12 -1.3(5) . . . . ?
C8 C7 C12 C11 0.2(4) . . . . ?
P1 C7 C12 C11 -175.5(2) . . . . ?
C10 C11 C12 C7 0.9(5) . . . . ?
C7 P1 C13 C14 -170.8(3) . . . . ?
C1 P1 C13 C14 87.5(3) . . . . ?
P1 C13 C14 C15 -3.1(5) . . . . ?
C13 C14 C15 C16 -18.3(5) . . . . ?
C13 C14 C15 C20 161.9(3) . . . . ?
C20 C15 C16 C17 -2.3(4) . . . . ?
C14 C15 C16 C17 177.8(3) . . . . ?
C15 C16 C17 C18 1.3(5) . . . . ?
C16 C17 C18 C19 -0.2(4) . . . . ?
C16 C17 C18 C21 179.8(3) . . . . ?
C17 C18 C19 C20 0.4(5) . . . . ?
C21 C18 C19 C20 -179.6(3) . . . . ?
C18 C19 C20 C15 -1.6(5) . . . . ?
C16 C15 C20 C19 2.5(4) . . . . ?
C14 C15 C20 C19 -177.6(3) . . . . ?

####################################################################### 
# 
# 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_KSY127
_database_code_depnum_ccdc_archive 'CCDC 1441571'
_audit_update_record             
;
2015-12-10 deposited with the CCDC.
2016-01-14 downloaded from the CCDC.
;


# CHEMICAL DATA
_chemical_formula_moiety         'C20 H18 N P'
_chemical_formula_sum            'C20 H18 N P'
_chemical_formula_weight         303.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   16.561(6)
_cell_length_b                   5.936(2)
_cell_length_c                   17.511(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.673(3)
_cell_angle_gamma                90.00
_cell_volume                     1599.8(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    4144
_cell_measurement_theta_min      2.4749
_cell_measurement_theta_max      27.4816

_exptl_crystal_preparation       
'mounted on the CryoLoop with Palaton oil and placed in N2 stream at 200(2) K'
_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             640
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9640
_exptl_absorpt_correction_T_max  0.9851
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_special_details           ?


# EXPERIMENTAL DATA
_diffrn_radiation_wavelength     0.710747
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_detector       CCD
_diffrn_measurement_method       ω
_diffrn_measurement_device       'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_device_type  'Rigaku AFC11 with Saturn 724+ CCD'
_diffrn_measurement_device_details 'AFC11 (Right): Eulerian 3 circle'
_diffrn_detector_area_resol_mean 7.111
_diffrn_ambient_temperature      200(2)
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_source_current           24.0000

_diffrn_reflns_number            15615
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_min         2.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990

_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -115.0000 - 65.0000
	     Image width: 0.5000
	        Exp time: 4.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 54.9175
	          2theta: -25.2024
scan:
	Number of images: 360
	           Slice: -115.0000 - 65.0000
	     Image width: 0.5000
	        Exp time: 4.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 54.9175
	          2theta: -25.2024
scan:
	Number of images: 360
	           Slice: -115.0000 - 65.0000
	     Image width: 0.5000
	        Exp time: 4.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 54.9175
	          2theta: -25.2024

;



# REFINEMENT DATA
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_reflns_number_total             3643
_reflns_number_gt                3224
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0523P)²+0.4926P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3643
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.0997
_refine_ls_wR_factor_gt          0.0962
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

_refine_diff_density_max         0.289
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.037

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97



# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.14577(2) 0.18956(6) 0.492835(19) 0.02983(11) Uani 1 1 d . . .
C1 C 0.26217(8) 0.2577(2) 0.52623(7) 0.0287(3) Uani 1 1 d . . .
C2 C 0.29535(9) 0.4542(2) 0.50643(8) 0.0353(3) Uani 1 1 d . . .
H2A H 0.2561(11) 0.572(3) 0.4746(10) 0.046(4) Uiso 1 1 d . . .
C3 C 0.38466(10) 0.4860(3) 0.53073(10) 0.0451(4) Uani 1 1 d . . .
H3A H 0.4052(12) 0.625(3) 0.5140(12) 0.059(5) Uiso 1 1 d . . .
C4 C 0.44158(10) 0.3227(3) 0.57598(10) 0.0485(4) Uani 1 1 d . . .
H4A H 0.5033(12) 0.346(3) 0.5936(11) 0.049(5) Uiso 1 1 d . . .
C5 C 0.40940(10) 0.1275(3) 0.59673(10) 0.0493(4) Uani 1 1 d . . .
H5A H 0.4480(13) 0.014(3) 0.6258(12) 0.064(6) Uiso 1 1 d . . .
C6 C 0.32073(10) 0.0929(3) 0.57128(9) 0.0386(3) Uani 1 1 d . . .
H6A H 0.2989(11) -0.050(3) 0.5860(11) 0.052(5) Uiso 1 1 d . . .
C7 C 0.13643(8) 0.1641(2) 0.59355(8) 0.0304(3) Uani 1 1 d . . .
C8 C 0.09766(9) -0.0266(2) 0.61056(9) 0.0376(3) Uani 1 1 d . . .
H8A H 0.0753(12) -0.140(3) 0.5681(12) 0.055(5) Uiso 1 1 d . . .
C9 C 0.09167(10) -0.0557(3) 0.68716(10) 0.0452(4) Uani 1 1 d . . .
H9A H 0.0629(12) -0.189(3) 0.6973(12) 0.057(5) Uiso 1 1 d . . .
C10 C 0.12424(10) 0.1076(3) 0.74691(9) 0.0454(4) Uani 1 1 d . . .
H10A H 0.1204(11) 0.083(3) 0.7992(11) 0.053(5) Uiso 1 1 d . . .
C11 C 0.16208(10) 0.2992(3) 0.73041(9) 0.0456(4) Uani 1 1 d . . .
H11A H 0.1848(13) 0.413(4) 0.7690(13) 0.064(6) Uiso 1 1 d . . .
C12 C 0.16818(9) 0.3277(3) 0.65442(9) 0.0381(3) Uani 1 1 d . . .
H12A H 0.1952(12) 0.460(3) 0.6432(11) 0.053(5) Uiso 1 1 d . . .
C13 C 0.09352(8) 0.4602(2) 0.46013(8) 0.0332(3) Uani 1 1 d . . .
H13A H 0.0705(11) 0.522(3) 0.5003(11) 0.047(4) Uiso 1 1 d . . .
C14 C 0.07913(8) 0.5784(2) 0.39107(8) 0.0333(3) Uani 1 1 d . . .
H14A H 0.0472(10) 0.723(3) 0.3857(10) 0.042(4) Uiso 1 1 d . . .
C15 C 0.10452(8) 0.5342(2) 0.32083(8) 0.0298(3) Uani 1 1 d . . .
C16 C 0.09174(9) 0.7028(2) 0.26167(9) 0.0342(3) Uani 1 1 d . . .
H16A H 0.0670(10) 0.843(3) 0.2688(10) 0.038(4) Uiso 1 1 d . . .
C17 C 0.11481(9) 0.6733(2) 0.19415(9) 0.0373(3) Uani 1 1 d . . .
H17A H 0.1069(11) 0.790(3) 0.1547(12) 0.053(5) Uiso 1 1 d . . .
C18 C 0.15136(9) 0.4712(2) 0.18270(8) 0.0345(3) Uani 1 1 d . . .
C19 C 0.16320(9) 0.3002(2) 0.24023(8) 0.0336(3) Uani 1 1 d . . .
H19A H 0.1859(10) 0.163(3) 0.2331(10) 0.041(4) Uiso 1 1 d . . .
C20 C 0.14073(9) 0.3315(2) 0.30788(8) 0.0323(3) Uani 1 1 d . . .
H20A H 0.1500(10) 0.211(3) 0.3451(10) 0.040(4) Uiso 1 1 d . . .
N1 N 0.17426(11) 0.4354(3) 0.11506(9) 0.0506(4) Uani 1 1 d . . .
H1AN H 0.1733(15) 0.556(4) 0.0861(15) 0.079(7) Uiso 1 1 d . . .
H1BN H 0.2125(14) 0.324(4) 0.1207(13) 0.070(7) Uiso 1 1 d . . .




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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C13 1.8141(15) . ?
P1 C7 1.8327(15) . ?
P1 C1 1.8409(15) . ?
C1 C2 1.3868(19) . ?
C1 C6 1.3982(18) . ?
C2 C3 1.393(2) . ?
C2 H2A 0.977(18) . ?
C3 C4 1.380(2) . ?
C3 H3A 0.98(2) . ?
C4 C5 1.379(3) . ?
C4 H4A 0.963(18) . ?
C5 C6 1.383(2) . ?
C5 H5A 0.94(2) . ?
C6 H6A 0.992(19) . ?
C7 C8 1.3870(19) . ?
C7 C12 1.3933(19) . ?
C8 C9 1.392(2) . ?
C8 H8A 0.969(19) . ?
C9 C10 1.381(3) . ?
C9 H9A 0.972(19) . ?
C10 C11 1.380(3) . ?
C10 H10A 0.953(18) . ?
C11 C12 1.381(2) . ?
C11 H11A 0.93(2) . ?
C12 H12A 0.958(19) . ?
C13 C14 1.341(2) . ?
C13 H13A 0.986(18) . ?
C14 C15 1.4630(18) . ?
C14 H14A 0.993(17) . ?
C15 C16 1.3992(19) . ?
C15 C20 1.4000(18) . ?
C16 C17 1.381(2) . ?
C16 H16A 0.955(16) . ?
C17 C18 1.391(2) . ?
C17 H17A 0.951(19) . ?
C18 N1 1.3871(19) . ?
C18 C19 1.392(2) . ?
C19 C20 1.3790(19) . ?
C19 H19A 0.924(16) . ?
C20 H20A 0.943(17) . ?
N1 H1AN 0.87(3) . ?
N1 H1BN 0.89(2) . ?

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
C13 P1 C7 100.18(6) . . ?
C13 P1 C1 103.13(6) . . ?
C7 P1 C1 99.39(6) . . ?
C2 C1 C6 118.25(13) . . ?
C2 C1 P1 124.79(10) . . ?
C6 C1 P1 116.88(11) . . ?
C1 C2 C3 120.78(13) . . ?
C1 C2 H2A 120.2(10) . . ?
C3 C2 H2A 119.0(10) . . ?
C4 C3 C2 120.24(16) . . ?
C4 C3 H3A 121.7(11) . . ?
C2 C3 H3A 118.1(11) . . ?
C5 C4 C3 119.53(15) . . ?
C5 C4 H4A 120.2(11) . . ?
C3 C4 H4A 120.2(11) . . ?
C4 C5 C6 120.50(14) . . ?
C4 C5 H5A 119.6(12) . . ?
C6 C5 H5A 119.8(12) . . ?
C5 C6 C1 120.69(15) . . ?
C5 C6 H6A 119.2(10) . . ?
C1 C6 H6A 120.1(10) . . ?
C8 C7 C12 118.57(13) . . ?
C8 C7 P1 118.96(10) . . ?
C12 C7 P1 122.46(10) . . ?
C7 C8 C9 120.77(14) . . ?
C7 C8 H8A 118.6(11) . . ?
C9 C8 H8A 120.7(11) . . ?
C10 C9 C8 119.74(15) . . ?
C10 C9 H9A 120.9(11) . . ?
C8 C9 H9A 119.4(11) . . ?
C11 C10 C9 120.02(14) . . ?
C11 C10 H10A 121.7(11) . . ?
C9 C10 H10A 118.3(11) . . ?
C10 C11 C12 120.18(15) . . ?
C10 C11 H11A 122.6(13) . . ?
C12 C11 H11A 117.2(13) . . ?
C11 C12 C7 120.71(14) . . ?
C11 C12 H12A 120.2(11) . . ?
C7 C12 H12A 119.1(11) . . ?
C14 C13 P1 130.78(11) . . ?
C14 C13 H13A 117.4(10) . . ?
P1 C13 H13A 111.7(10) . . ?
C13 C14 C15 130.82(12) . . ?
C13 C14 H14A 116.6(9) . . ?
C15 C14 H14A 112.6(9) . . ?
C16 C15 C20 116.84(12) . . ?
C16 C15 C14 118.85(12) . . ?
C20 C15 C14 124.30(12) . . ?
C17 C16 C15 121.93(13) . . ?
C17 C16 H16A 119.3(10) . . ?
C15 C16 H16A 118.8(10) . . ?
C16 C17 C18 120.35(13) . . ?
C16 C17 H17A 121.5(11) . . ?
C18 C17 H17A 118.2(11) . . ?
N1 C18 C17 121.73(14) . . ?
N1 C18 C19 119.77(14) . . ?
C17 C18 C19 118.49(13) . . ?
C20 C19 C18 120.86(13) . . ?
C20 C19 H19A 119.2(10) . . ?
C18 C19 H19A 120.0(10) . . ?
C19 C20 C15 121.51(13) . . ?
C19 C20 H20A 117.7(10) . . ?
C15 C20 H20A 120.8(10) . . ?
C18 N1 H1AN 114.7(16) . . ?
C18 N1 H1BN 115.1(14) . . ?
H1AN N1 H1BN 122(2) . . ?

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
C13 P1 C1 C2 -16.63(13) . . . . ?
C7 P1 C1 C2 -119.49(12) . . . . ?
C13 P1 C1 C6 166.78(10) . . . . ?
C7 P1 C1 C6 63.92(11) . . . . ?
C6 C1 C2 C3 0.1(2) . . . . ?
P1 C1 C2 C3 -176.44(11) . . . . ?
C1 C2 C3 C4 -0.9(2) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C3 C4 C5 C6 1.2(3) . . . . ?
C4 C5 C6 C1 -1.9(2) . . . . ?
C2 C1 C6 C5 1.3(2) . . . . ?
P1 C1 C6 C5 178.11(12) . . . . ?
C13 P1 C7 C8 125.52(12) . . . . ?
C1 P1 C7 C8 -129.20(11) . . . . ?
C13 P1 C7 C12 -55.61(13) . . . . ?
C1 P1 C7 C12 49.68(13) . . . . ?
C12 C7 C8 C9 -0.9(2) . . . . ?
P1 C7 C8 C9 178.03(11) . . . . ?
C7 C8 C9 C10 0.3(2) . . . . ?
C8 C9 C10 C11 0.4(2) . . . . ?
C9 C10 C11 C12 -0.5(2) . . . . ?
C10 C11 C12 C7 0.0(2) . . . . ?
C8 C7 C12 C11 0.7(2) . . . . ?
P1 C7 C12 C11 -178.14(12) . . . . ?
C7 P1 C13 C14 179.68(14) . . . . ?
C1 P1 C13 C14 77.44(14) . . . . ?
P1 C13 C14 C15 -3.5(2) . . . . ?
C13 C14 C15 C16 -170.84(14) . . . . ?
C13 C14 C15 C20 9.7(2) . . . . ?
C20 C15 C16 C17 -0.97(19) . . . . ?
C14 C15 C16 C17 179.49(12) . . . . ?
C15 C16 C17 C18 0.5(2) . . . . ?
C16 C17 C18 N1 179.23(13) . . . . ?
C16 C17 C18 C19 0.6(2) . . . . ?
N1 C18 C19 C20 -179.83(13) . . . . ?
C17 C18 C19 C20 -1.2(2) . . . . ?
C18 C19 C20 C15 0.7(2) . . . . ?
C16 C15 C20 C19 0.38(19) . . . . ?
C14 C15 C20 C19 179.89(12) . . . . ?

####################################################################### 
# 
# 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_KSY-131
_database_code_depnum_ccdc_archive 'CCDC 1441572'
_audit_update_record             
;
2015-12-10 deposited with the CCDC.
2016-01-14 downloaded from the CCDC.
;


# CHEMICAL DATA
_chemical_formula_moiety         'C24 H21 Fe P'
_chemical_formula_sum            'C24 H21 Fe P'
_chemical_formula_weight         396.23

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'
P P 0.1023 0.0942 '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'


# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P212121
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19

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'

_cell_length_a                   9.5281(10)
_cell_length_b                   11.4269(12)
_cell_length_c                   17.881(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1946.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    6885
_cell_measurement_theta_min      2.1151
_cell_measurement_theta_max      27.4778

_exptl_crystal_preparation       
'mounted on the CryoLoop with Palaton oil and placed in N2 stream at 200(2) K'
_exptl_crystal_description       Prism
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             824
_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8136
_exptl_absorpt_correction_T_max  0.8817
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_special_details           ?


# EXPERIMENTAL DATA
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_method       'ω and φ'
_diffrn_measurement_device       'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_device_details 'AFC7: Eulerian 3-circle'
_diffrn_detector_area_resol_mean 7.32
_diffrn_ambient_temperature      200(2)
_diffrn_source_power             3.2000
_diffrn_source_voltage           40.0000
_diffrn_source_current           80.0000

_diffrn_reflns_number            19332
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_sigmaI/netI    0.0643
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997

_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -80.0000 - 100.0000
	     Image width: 0.5000
	        Exp time: 12.0000
	   Rotation axis: Phi
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 0.0000
	             XTD: 35.0034
	          2theta: 9.8947
scan:
	Number of images: 100
	           Slice: -30.0000 - 20.0000
	     Image width: 0.5000
	        Exp time: 12.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 0.0000
	             XTD: 35.0034
	          2theta: 9.8947
scan:
	Number of images: 100
	           Slice: -30.0000 - 20.0000
	     Image width: 0.5000
	        Exp time: 12.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 90.0000
	             XTD: 35.0034
	          2theta: 9.8947
scan:
	Number of images: 100
	           Slice: -30.0000 - 20.0000
	     Image width: 0.5000
	        Exp time: 12.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 180.0000
	             XTD: 35.0034
	          2theta: 9.8947

;



# REFINEMENT DATA
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_reflns_number_total             4416
_reflns_number_gt                3541
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0873P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4416
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0602
_refine_ls_wR_factor_ref         0.1640
_refine_ls_wR_factor_gt          0.1500
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)

_refine_diff_density_max         1.606
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.079

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97



# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.36844(6) 0.98229(5) 0.49276(3) 0.03744(19) Uani 1 1 d . . .
P1 P 0.76750(12) 1.05974(10) 0.66098(6) 0.0380(3) Uani 1 1 d . . .
C1 C 0.9503(4) 1.0433(4) 0.6937(2) 0.0369(10) Uani 1 1 d . . .
C2 C 1.0041(5) 0.9376(4) 0.7197(3) 0.0448(11) Uani 1 1 d . . .
H2A H 0.9453 0.8707 0.7228 0.054 Uiso 1 1 calc R . .
C3 C 1.1440(5) 0.9302(5) 0.7410(3) 0.0493(11) Uani 1 1 d . . .
H3A H 1.1814 0.8581 0.7584 0.059 Uiso 1 1 calc R . .
C4 C 1.2295(5) 1.0294(4) 0.7365(3) 0.0489(12) Uani 1 1 d . . .
H4A H 1.3251 1.0247 0.7514 0.059 Uiso 1 1 calc R . .
C5 C 1.1765(5) 1.1329(4) 0.7111(3) 0.0485(12) Uani 1 1 d . . .
H5A H 1.2353 1.1999 0.7082 0.058 Uiso 1 1 calc R . .
C6 C 1.0349(5) 1.1406(4) 0.6892(3) 0.0451(11) Uani 1 1 d . . .
H6A H 0.9980 1.2127 0.6714 0.054 Uiso 1 1 calc R . .
C7 C 0.6707(4) 0.9651(4) 0.7252(3) 0.0371(9) Uani 1 1 d . . .
C8 C 0.5895(5) 0.8720(4) 0.7024(3) 0.0461(11) Uani 1 1 d . . .
H8A H 0.5899 0.8496 0.6512 0.055 Uiso 1 1 calc R . .
C9 C 0.5076(6) 0.8106(5) 0.7525(3) 0.0532(12) Uani 1 1 d . . .
H9A H 0.4522 0.7468 0.7354 0.064 Uiso 1 1 calc R . .
C10 C 0.5056(5) 0.8410(5) 0.8269(3) 0.0583(15) Uani 1 1 d . . .
H10A H 0.4483 0.7994 0.8614 0.070 Uiso 1 1 calc R . .
C11 C 0.5877(6) 0.9324(5) 0.8505(3) 0.0579(14) Uani 1 1 d . . .
H11A H 0.5885 0.9530 0.9019 0.069 Uiso 1 1 calc R . .
C12 C 0.6682(5) 0.9941(4) 0.8015(3) 0.0451(11) Uani 1 1 d . . .
H12A H 0.7233 1.0576 0.8192 0.054 Uiso 1 1 calc R . .
C13 C 0.7756(5) 0.9741(4) 0.5762(2) 0.0393(9) Uani 1 1 d . . .
H13A H 0.8478 0.9170 0.5734 0.047 Uiso 1 1 calc R . .
C14 C 0.6899(5) 0.9827(4) 0.5166(2) 0.0409(10) Uani 1 1 d . . .
H14A H 0.7154 0.9371 0.4744 0.049 Uiso 1 1 calc R . .
C15 C 0.5638(5) 1.0526(4) 0.5086(2) 0.0381(9) Uani 1 1 d . . .
C16 C 0.5045(5) 1.0844(4) 0.4366(3) 0.0456(11) Uani 1 1 d . . .
H16A H 0.5434 1.0666 0.3890 0.055 Uiso 1 1 calc R . .
C17 C 0.3786(6) 1.1466(4) 0.4498(3) 0.0521(12) Uani 1 1 d . . .
H17A H 0.3190 1.1786 0.4124 0.063 Uiso 1 1 calc R . .
C18 C 0.3564(6) 1.1530(4) 0.5272(3) 0.0471(12) Uani 1 1 d . . .
H18A H 0.2790 1.1899 0.5510 0.057 Uiso 1 1 calc R . .
C19 C 0.4676(5) 1.0958(4) 0.5638(3) 0.0406(10) Uani 1 1 d . . .
H19A H 0.4775 1.0871 0.6164 0.049 Uiso 1 1 calc R . .
C20 C 0.3860(6) 0.8053(4) 0.5028(3) 0.0599(14) Uani 1 1 d . . .
H20A H 0.4696 0.7629 0.5130 0.072 Uiso 1 1 calc R . .
C21 C 0.3352(7) 0.8362(4) 0.4303(3) 0.0590(15) Uani 1 1 d . . .
H21A H 0.3790 0.8178 0.3841 0.071 Uiso 1 1 calc R . .
C22 C 0.2096(6) 0.8984(5) 0.4392(3) 0.0581(14) Uani 1 1 d . . .
H22A H 0.1536 0.9301 0.4002 0.070 Uiso 1 1 calc R . .
C23 C 0.1812(6) 0.9052(5) 0.5171(4) 0.0604(15) Uani 1 1 d . . .
H23A H 0.1018 0.9417 0.5393 0.073 Uiso 1 1 calc R . .
C24 C 0.2913(6) 0.8484(5) 0.5564(3) 0.0572(14) Uani 1 1 d . . .
H24A H 0.2995 0.8408 0.6091 0.069 Uiso 1 1 calc R . .




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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C16 2.013(5) . ?
Fe1 C17 2.031(5) . ?
Fe1 C22 2.032(5) . ?
Fe1 C21 2.033(5) . ?
Fe1 C23 2.037(5) . ?
Fe1 C20 2.037(5) . ?
Fe1 C24 2.044(5) . ?
Fe1 C19 2.047(4) . ?
Fe1 C15 2.047(4) . ?
Fe1 C18 2.049(4) . ?
P1 C13 1.805(4) . ?
P1 C7 1.827(4) . ?
P1 C1 1.847(4) . ?
C1 C6 1.377(6) . ?
C1 C2 1.392(6) . ?
C2 C3 1.389(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.398(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.364(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.408(7) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C8 1.377(6) . ?
C7 C12 1.404(6) . ?
C8 C9 1.380(7) . ?
C8 H8A 0.9500 . ?
C9 C10 1.376(8) . ?
C9 H9A 0.9500 . ?
C10 C11 1.372(8) . ?
C10 H10A 0.9500 . ?
C11 C12 1.360(7) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.346(6) . ?
C13 H13A 0.9500 . ?
C14 C15 1.450(7) . ?
C14 H14A 0.9500 . ?
C15 C19 1.435(6) . ?
C15 C16 1.452(6) . ?
C16 C17 1.414(8) . ?
C16 H16A 0.9500 . ?
C17 C18 1.403(7) . ?
C17 H17A 0.9500 . ?
C18 C19 1.407(7) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 C24 1.405(8) . ?
C20 C21 1.427(8) . ?
C20 H20A 0.9500 . ?
C21 C22 1.400(8) . ?
C21 H21A 0.9500 . ?
C22 C23 1.422(8) . ?
C22 H22A 0.9500 . ?
C23 C24 1.419(8) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?

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
C16 Fe1 C17 40.9(2) . . ?
C16 Fe1 C22 121.2(2) . . ?
C17 Fe1 C22 107.0(2) . . ?
C16 Fe1 C21 107.6(2) . . ?
C17 Fe1 C21 123.9(2) . . ?
C22 Fe1 C21 40.3(2) . . ?
C16 Fe1 C23 157.2(2) . . ?
C17 Fe1 C23 121.5(2) . . ?
C22 Fe1 C23 40.9(2) . . ?
C21 Fe1 C23 68.0(2) . . ?
C16 Fe1 C20 124.5(2) . . ?
C17 Fe1 C20 161.3(2) . . ?
C22 Fe1 C20 68.5(2) . . ?
C21 Fe1 C20 41.1(2) . . ?
C23 Fe1 C20 67.9(2) . . ?
C16 Fe1 C24 160.7(2) . . ?
C17 Fe1 C24 156.9(2) . . ?
C22 Fe1 C24 69.0(2) . . ?
C21 Fe1 C24 68.6(2) . . ?
C23 Fe1 C24 40.7(2) . . ?
C20 Fe1 C24 40.3(2) . . ?
C16 Fe1 C19 69.2(2) . . ?
C17 Fe1 C19 68.1(2) . . ?
C22 Fe1 C19 159.3(2) . . ?
C21 Fe1 C19 158.9(2) . . ?
C23 Fe1 C19 123.1(2) . . ?
C20 Fe1 C19 122.4(2) . . ?
C24 Fe1 C19 107.2(2) . . ?
C16 Fe1 C15 41.89(18) . . ?
C17 Fe1 C15 69.3(2) . . ?
C22 Fe1 C15 158.1(2) . . ?
C21 Fe1 C15 122.7(2) . . ?
C23 Fe1 C15 159.5(2) . . ?
C20 Fe1 C15 107.6(2) . . ?
C24 Fe1 C15 123.0(2) . . ?
C19 Fe1 C15 41.03(18) . . ?
C16 Fe1 C18 68.6(2) . . ?
C17 Fe1 C18 40.2(2) . . ?
C22 Fe1 C18 123.3(2) . . ?
C21 Fe1 C18 159.7(2) . . ?
C23 Fe1 C18 107.3(2) . . ?
C20 Fe1 C18 157.4(2) . . ?
C24 Fe1 C18 121.7(2) . . ?
C19 Fe1 C18 40.19(19) . . ?
C15 Fe1 C18 68.6(2) . . ?
C13 P1 C7 103.2(2) . . ?
C13 P1 C1 99.8(2) . . ?
C7 P1 C1 102.53(19) . . ?
C6 C1 C2 120.3(4) . . ?
C6 C1 P1 116.9(3) . . ?
C2 C1 P1 122.8(3) . . ?
C3 C2 C1 119.9(5) . . ?
C3 C2 H2A 120.1 . . ?
C1 C2 H2A 120.1 . . ?
C2 C3 C4 119.6(5) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C4 C5 C6 120.1(5) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
C1 C6 C5 119.6(5) . . ?
C1 C6 H6A 120.2 . . ?
C5 C6 H6A 120.2 . . ?
C8 C7 C12 117.4(4) . . ?
C8 C7 P1 123.7(4) . . ?
C12 C7 P1 118.7(3) . . ?
C7 C8 C9 121.2(5) . . ?
C7 C8 H8A 119.4 . . ?
C9 C8 H8A 119.4 . . ?
C10 C9 C8 120.5(5) . . ?
C10 C9 H9A 119.8 . . ?
C8 C9 H9A 119.8 . . ?
C11 C10 C9 118.8(5) . . ?
C11 C10 H10A 120.6 . . ?
C9 C10 H10A 120.6 . . ?
C12 C11 C10 121.3(5) . . ?
C12 C11 H11A 119.4 . . ?
C10 C11 H11A 119.4 . . ?
C11 C12 C7 120.8(5) . . ?
C11 C12 H12A 119.6 . . ?
C7 C12 H12A 119.6 . . ?
C14 C13 P1 126.8(4) . . ?
C14 C13 H13A 116.6 . . ?
P1 C13 H13A 116.6 . . ?
C13 C14 C15 128.4(4) . . ?
C13 C14 H14A 115.8 . . ?
C15 C14 H14A 115.8 . . ?
C19 C15 C14 130.5(4) . . ?
C19 C15 C16 106.0(4) . . ?
C14 C15 C16 123.3(4) . . ?
C19 C15 Fe1 69.5(2) . . ?
C14 C15 Fe1 123.4(3) . . ?
C16 C15 Fe1 67.8(3) . . ?
C17 C16 C15 108.0(4) . . ?
C17 C16 Fe1 70.2(3) . . ?
C15 C16 Fe1 70.3(3) . . ?
C17 C16 H16A 126.0 . . ?
C15 C16 H16A 126.0 . . ?
Fe1 C16 H16A 125.0 . . ?
C18 C17 C16 108.6(5) . . ?
C18 C17 Fe1 70.6(3) . . ?
C16 C17 Fe1 68.8(3) . . ?
C18 C17 H17A 125.7 . . ?
C16 C17 H17A 125.7 . . ?
Fe1 C17 H17A 126.5 . . ?
C17 C18 C19 108.7(5) . . ?
C17 C18 Fe1 69.2(3) . . ?
C19 C18 Fe1 69.8(3) . . ?
C17 C18 H18A 125.6 . . ?
C19 C18 H18A 125.6 . . ?
Fe1 C18 H18A 126.9 . . ?
C18 C19 C15 108.7(4) . . ?
C18 C19 Fe1 70.0(3) . . ?
C15 C19 Fe1 69.5(2) . . ?
C18 C19 H19A 125.6 . . ?
C15 C19 H19A 125.6 . . ?
Fe1 C19 H19A 126.4 . . ?
C24 C20 C21 108.3(5) . . ?
C24 C20 Fe1 70.1(3) . . ?
C21 C20 Fe1 69.3(3) . . ?
C24 C20 H20A 125.8 . . ?
C21 C20 H20A 125.8 . . ?
Fe1 C20 H20A 126.3 . . ?
C22 C21 C20 108.3(5) . . ?
C22 C21 Fe1 69.8(3) . . ?
C20 C21 Fe1 69.6(3) . . ?
C22 C21 H21A 125.9 . . ?
C20 C21 H21A 125.9 . . ?
Fe1 C21 H21A 126.2 . . ?
C21 C22 C23 107.5(5) . . ?
C21 C22 Fe1 69.9(3) . . ?
C23 C22 Fe1 69.7(3) . . ?
C21 C22 H22A 126.2 . . ?
C23 C22 H22A 126.2 . . ?
Fe1 C22 H22A 125.7 . . ?
C24 C23 C22 108.6(5) . . ?
C24 C23 Fe1 69.9(3) . . ?
C22 C23 Fe1 69.3(3) . . ?
C24 C23 H23A 125.7 . . ?
C22 C23 H23A 125.7 . . ?
Fe1 C23 H23A 126.6 . . ?
C20 C24 C23 107.3(5) . . ?
C20 C24 Fe1 69.6(3) . . ?
C23 C24 Fe1 69.4(3) . . ?
C20 C24 H24A 126.3 . . ?
C23 C24 H24A 126.3 . . ?
Fe1 C24 H24A 126.2 . . ?

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
C13 P1 C1 C6 109.1(4) . . . . ?
C7 P1 C1 C6 -144.9(4) . . . . ?
C13 P1 C1 C2 -69.0(4) . . . . ?
C7 P1 C1 C2 37.1(4) . . . . ?
C6 C1 C2 C3 -0.2(7) . . . . ?
P1 C1 C2 C3 177.7(4) . . . . ?
C1 C2 C3 C4 0.4(8) . . . . ?
C2 C3 C4 C5 -0.4(8) . . . . ?
C3 C4 C5 C6 0.1(8) . . . . ?
C2 C1 C6 C5 0.0(7) . . . . ?
P1 C1 C6 C5 -178.1(4) . . . . ?
C4 C5 C6 C1 0.1(8) . . . . ?
C13 P1 C7 C8 -18.1(4) . . . . ?
C1 P1 C7 C8 -121.5(4) . . . . ?
C13 P1 C7 C12 167.7(3) . . . . ?
C1 P1 C7 C12 64.3(4) . . . . ?
C12 C7 C8 C9 0.8(7) . . . . ?
P1 C7 C8 C9 -173.5(4) . . . . ?
C7 C8 C9 C10 -0.2(8) . . . . ?
C8 C9 C10 C11 -0.8(8) . . . . ?
C9 C10 C11 C12 1.3(8) . . . . ?
C10 C11 C12 C7 -0.7(8) . . . . ?
C8 C7 C12 C11 -0.3(7) . . . . ?
P1 C7 C12 C11 174.3(4) . . . . ?
C7 P1 C13 C14 97.2(4) . . . . ?
C1 P1 C13 C14 -157.3(4) . . . . ?
P1 C13 C14 C15 -6.9(7) . . . . ?
C13 C14 C15 C19 -25.6(8) . . . . ?
C13 C14 C15 C16 160.0(5) . . . . ?
C13 C14 C15 Fe1 -116.3(5) . . . . ?
C16 Fe1 C15 C19 118.1(4) . . . . ?
C17 Fe1 C15 C19 80.1(3) . . . . ?
C22 Fe1 C15 C19 164.3(5) . . . . ?
C21 Fe1 C15 C19 -162.1(3) . . . . ?
C23 Fe1 C15 C19 -45.6(6) . . . . ?
C20 Fe1 C15 C19 -119.5(3) . . . . ?
C24 Fe1 C15 C19 -77.9(3) . . . . ?
C18 Fe1 C15 C19 36.9(3) . . . . ?
C16 Fe1 C15 C14 -116.1(5) . . . . ?
C17 Fe1 C15 C14 -154.1(4) . . . . ?
C22 Fe1 C15 C14 -69.9(7) . . . . ?
C21 Fe1 C15 C14 -36.3(4) . . . . ?
C23 Fe1 C15 C14 80.2(7) . . . . ?
C20 Fe1 C15 C14 6.3(4) . . . . ?
C24 Fe1 C15 C14 47.9(4) . . . . ?
C19 Fe1 C15 C14 125.8(5) . . . . ?
C18 Fe1 C15 C14 162.6(4) . . . . ?
C17 Fe1 C15 C16 -38.0(3) . . . . ?
C22 Fe1 C15 C16 46.2(7) . . . . ?
C21 Fe1 C15 C16 79.8(3) . . . . ?
C23 Fe1 C15 C16 -163.7(5) . . . . ?
C20 Fe1 C15 C16 122.4(3) . . . . ?
C24 Fe1 C15 C16 164.0(3) . . . . ?
C19 Fe1 C15 C16 -118.1(4) . . . . ?
C18 Fe1 C15 C16 -81.3(3) . . . . ?
C19 C15 C16 C17 1.2(5) . . . . ?
C14 C15 C16 C17 176.8(4) . . . . ?
Fe1 C15 C16 C17 60.4(3) . . . . ?
C19 C15 C16 Fe1 -59.2(3) . . . . ?
C14 C15 C16 Fe1 116.3(4) . . . . ?
C22 Fe1 C16 C17 79.9(4) . . . . ?
C21 Fe1 C16 C17 121.9(3) . . . . ?
C23 Fe1 C16 C17 46.8(7) . . . . ?
C20 Fe1 C16 C17 164.0(3) . . . . ?
C24 Fe1 C16 C17 -162.8(6) . . . . ?
C19 Fe1 C16 C17 -80.2(3) . . . . ?
C15 Fe1 C16 C17 -118.5(4) . . . . ?
C18 Fe1 C16 C17 -37.0(3) . . . . ?
C17 Fe1 C16 C15 118.5(4) . . . . ?
C22 Fe1 C16 C15 -161.6(3) . . . . ?
C21 Fe1 C16 C15 -119.7(3) . . . . ?
C23 Fe1 C16 C15 165.3(5) . . . . ?
C20 Fe1 C16 C15 -77.5(4) . . . . ?
C24 Fe1 C16 C15 -44.3(8) . . . . ?
C19 Fe1 C16 C15 38.3(3) . . . . ?
C18 Fe1 C16 C15 81.5(3) . . . . ?
C15 C16 C17 C18 -0.9(6) . . . . ?
Fe1 C16 C17 C18 59.6(4) . . . . ?
C15 C16 C17 Fe1 -60.5(3) . . . . ?
C16 Fe1 C17 C18 -119.9(5) . . . . ?
C22 Fe1 C17 C18 121.8(4) . . . . ?
C21 Fe1 C17 C18 162.8(4) . . . . ?
C23 Fe1 C17 C18 79.5(4) . . . . ?
C20 Fe1 C17 C18 -164.9(6) . . . . ?
C24 Fe1 C17 C18 45.6(7) . . . . ?
C19 Fe1 C17 C18 -36.9(3) . . . . ?
C15 Fe1 C17 C18 -81.0(4) . . . . ?
C22 Fe1 C17 C16 -118.3(3) . . . . ?
C21 Fe1 C17 C16 -77.3(4) . . . . ?
C23 Fe1 C17 C16 -160.6(3) . . . . ?
C20 Fe1 C17 C16 -45.0(9) . . . . ?
C24 Fe1 C17 C16 165.5(5) . . . . ?
C19 Fe1 C17 C16 83.1(3) . . . . ?
C15 Fe1 C17 C16 38.9(3) . . . . ?
C18 Fe1 C17 C16 119.9(5) . . . . ?
C16 C17 C18 C19 0.3(6) . . . . ?
Fe1 C17 C18 C19 58.8(3) . . . . ?
C16 C17 C18 Fe1 -58.5(3) . . . . ?
C16 Fe1 C18 C17 37.6(3) . . . . ?
C22 Fe1 C18 C17 -76.5(4) . . . . ?
C21 Fe1 C18 C17 -45.2(9) . . . . ?
C23 Fe1 C18 C17 -118.6(4) . . . . ?
C20 Fe1 C18 C17 167.4(5) . . . . ?
C24 Fe1 C18 C17 -160.8(3) . . . . ?
C19 Fe1 C18 C17 120.4(5) . . . . ?
C15 Fe1 C18 C17 82.8(4) . . . . ?
C16 Fe1 C18 C19 -82.8(3) . . . . ?
C17 Fe1 C18 C19 -120.4(5) . . . . ?
C22 Fe1 C18 C19 163.2(3) . . . . ?
C21 Fe1 C18 C19 -165.6(6) . . . . ?
C23 Fe1 C18 C19 121.1(3) . . . . ?
C20 Fe1 C18 C19 47.0(7) . . . . ?
C24 Fe1 C18 C19 78.8(4) . . . . ?
C15 Fe1 C18 C19 -37.6(3) . . . . ?
C17 C18 C19 C15 0.5(6) . . . . ?
Fe1 C18 C19 C15 58.9(3) . . . . ?
C17 C18 C19 Fe1 -58.4(4) . . . . ?
C14 C15 C19 C18 -176.2(4) . . . . ?
C16 C15 C19 C18 -1.0(5) . . . . ?
Fe1 C15 C19 C18 -59.2(3) . . . . ?
C14 C15 C19 Fe1 -117.0(5) . . . . ?
C16 C15 C19 Fe1 58.2(3) . . . . ?
C16 Fe1 C19 C18 81.0(3) . . . . ?
C17 Fe1 C19 C18 36.9(3) . . . . ?
C22 Fe1 C19 C18 -43.3(7) . . . . ?
C21 Fe1 C19 C18 166.1(6) . . . . ?
C23 Fe1 C19 C18 -77.3(4) . . . . ?
C20 Fe1 C19 C18 -160.5(3) . . . . ?
C24 Fe1 C19 C18 -119.1(3) . . . . ?
C15 Fe1 C19 C18 120.0(4) . . . . ?
C16 Fe1 C19 C15 -39.0(3) . . . . ?
C17 Fe1 C19 C15 -83.1(3) . . . . ?
C22 Fe1 C19 C15 -163.4(5) . . . . ?
C21 Fe1 C19 C15 46.1(7) . . . . ?
C23 Fe1 C19 C15 162.6(3) . . . . ?
C20 Fe1 C19 C15 79.4(3) . . . . ?
C24 Fe1 C19 C15 120.9(3) . . . . ?
C18 Fe1 C19 C15 -120.0(4) . . . . ?
C16 Fe1 C20 C24 163.7(3) . . . . ?
C17 Fe1 C20 C24 -162.1(7) . . . . ?
C22 Fe1 C20 C24 -82.4(4) . . . . ?
C21 Fe1 C20 C24 -119.6(5) . . . . ?
C23 Fe1 C20 C24 -38.2(3) . . . . ?
C19 Fe1 C20 C24 77.9(4) . . . . ?
C15 Fe1 C20 C24 120.5(3) . . . . ?
C18 Fe1 C20 C24 43.9(7) . . . . ?
C16 Fe1 C20 C21 -76.7(4) . . . . ?
C17 Fe1 C20 C21 -42.5(9) . . . . ?
C22 Fe1 C20 C21 37.2(4) . . . . ?
C23 Fe1 C20 C21 81.4(4) . . . . ?
C24 Fe1 C20 C21 119.6(5) . . . . ?
C19 Fe1 C20 C21 -162.5(3) . . . . ?
C15 Fe1 C20 C21 -119.9(3) . . . . ?
C18 Fe1 C20 C21 163.5(5) . . . . ?
C24 C20 C21 C22 0.1(6) . . . . ?
Fe1 C20 C21 C22 -59.4(4) . . . . ?
C24 C20 C21 Fe1 59.4(4) . . . . ?
C16 Fe1 C21 C22 -117.8(3) . . . . ?
C17 Fe1 C21 C22 -75.7(4) . . . . ?
C23 Fe1 C21 C22 38.4(4) . . . . ?
C20 Fe1 C21 C22 119.5(5) . . . . ?
C24 Fe1 C21 C22 82.3(4) . . . . ?
C19 Fe1 C21 C22 164.5(5) . . . . ?
C15 Fe1 C21 C22 -161.4(3) . . . . ?
C18 Fe1 C21 C22 -42.1(8) . . . . ?
C16 Fe1 C21 C20 122.7(3) . . . . ?
C17 Fe1 C21 C20 164.8(3) . . . . ?
C22 Fe1 C21 C20 -119.5(5) . . . . ?
C23 Fe1 C21 C20 -81.1(4) . . . . ?
C24 Fe1 C21 C20 -37.2(3) . . . . ?
C19 Fe1 C21 C20 45.0(8) . . . . ?
C15 Fe1 C21 C20 79.1(4) . . . . ?
C18 Fe1 C21 C20 -161.6(6) . . . . ?
C20 C21 C22 C23 -0.6(6) . . . . ?
Fe1 C21 C22 C23 -59.8(4) . . . . ?
C20 C21 C22 Fe1 59.2(4) . . . . ?
C16 Fe1 C22 C21 80.4(4) . . . . ?
C17 Fe1 C22 C21 122.8(3) . . . . ?
C23 Fe1 C22 C21 -118.5(5) . . . . ?
C20 Fe1 C22 C21 -37.9(3) . . . . ?
C24 Fe1 C22 C21 -81.3(4) . . . . ?
C19 Fe1 C22 C21 -164.1(5) . . . . ?
C15 Fe1 C22 C21 46.1(7) . . . . ?
C18 Fe1 C22 C21 163.8(3) . . . . ?
C16 Fe1 C22 C23 -161.2(3) . . . . ?
C17 Fe1 C22 C23 -118.7(4) . . . . ?
C21 Fe1 C22 C23 118.5(5) . . . . ?
C20 Fe1 C22 C23 80.6(4) . . . . ?
C24 Fe1 C22 C23 37.2(3) . . . . ?
C19 Fe1 C22 C23 -45.7(7) . . . . ?
C15 Fe1 C22 C23 164.6(5) . . . . ?
C18 Fe1 C22 C23 -77.7(4) . . . . ?
C21 C22 C23 C24 0.9(6) . . . . ?
Fe1 C22 C23 C24 -59.0(4) . . . . ?
C21 C22 C23 Fe1 59.9(4) . . . . ?
C16 Fe1 C23 C24 165.5(5) . . . . ?
C17 Fe1 C23 C24 -160.4(3) . . . . ?
C22 Fe1 C23 C24 120.1(5) . . . . ?
C21 Fe1 C23 C24 82.2(3) . . . . ?
C20 Fe1 C23 C24 37.8(3) . . . . ?
C19 Fe1 C23 C24 -77.5(4) . . . . ?
C15 Fe1 C23 C24 -43.5(7) . . . . ?
C18 Fe1 C23 C24 -118.7(3) . . . . ?
C16 Fe1 C23 C22 45.4(7) . . . . ?
C17 Fe1 C23 C22 79.5(4) . . . . ?
C21 Fe1 C23 C22 -37.8(3) . . . . ?
C20 Fe1 C23 C22 -82.3(4) . . . . ?
C24 Fe1 C23 C22 -120.1(5) . . . . ?
C19 Fe1 C23 C22 162.5(3) . . . . ?
C15 Fe1 C23 C22 -163.5(5) . . . . ?
C18 Fe1 C23 C22 121.2(3) . . . . ?
C21 C20 C24 C23 0.5(6) . . . . ?
Fe1 C20 C24 C23 59.4(4) . . . . ?
C21 C20 C24 Fe1 -58.9(4) . . . . ?
C22 C23 C24 C20 -0.8(6) . . . . ?
Fe1 C23 C24 C20 -59.5(4) . . . . ?
C22 C23 C24 Fe1 58.7(4) . . . . ?
C16 Fe1 C24 C20 -44.3(8) . . . . ?
C17 Fe1 C24 C20 165.4(5) . . . . ?
C22 Fe1 C24 C20 81.2(4) . . . . ?
C21 Fe1 C24 C20 37.8(3) . . . . ?
C23 Fe1 C24 C20 118.6(5) . . . . ?
C19 Fe1 C24 C20 -120.3(3) . . . . ?
C15 Fe1 C24 C20 -78.1(4) . . . . ?
C18 Fe1 C24 C20 -161.8(3) . . . . ?
C16 Fe1 C24 C23 -162.9(6) . . . . ?
C17 Fe1 C24 C23 46.8(7) . . . . ?
C22 Fe1 C24 C23 -37.4(3) . . . . ?
C21 Fe1 C24 C23 -80.8(4) . . . . ?
C20 Fe1 C24 C23 -118.6(5) . . . . ?
C19 Fe1 C24 C23 121.1(3) . . . . ?
C15 Fe1 C24 C23 163.3(3) . . . . ?
C18 Fe1 C24 C23 79.6(4) . . . . ?

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

data_KSY-218
_database_code_depnum_ccdc_archive 'CCDC 1441573'
_audit_update_record             
;
2015-12-10 deposited with the CCDC.
2016-01-14 downloaded from the CCDC.
;


# CHEMICAL DATA
_chemical_formula_moiety         'C22 H22 N P'
_chemical_formula_sum            'C22 H22 N P'
_chemical_formula_weight         331.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   13.7817(11)
_cell_length_b                   5.8294(4)
_cell_length_c                   22.8279(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.672(4)
_cell_angle_gamma                90.00
_cell_volume                     1817.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    3531
_cell_measurement_theta_min      2.1791
_cell_measurement_theta_max      27.4662

_exptl_crystal_preparation       
'mounted on the CryoLoop with Palaton oil and placed in N2 stream at 200(2) K'
_exptl_crystal_description       Platelet
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             704
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9627
_exptl_absorpt_correction_T_max  0.9924
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_special_details           ?


# EXPERIMENTAL DATA
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_method       'ω and φ'
_diffrn_measurement_device       'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_device_details 'AFC7: Eulerian 3-circle'
_diffrn_detector_area_resol_mean 7.32
_diffrn_ambient_temperature      200(2)
_diffrn_source_power             12.5000
_diffrn_source_voltage           50.0000
_diffrn_source_current           250.0000

_diffrn_reflns_number            12917
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981

_diffrn_measurement_details      
;
scan:
	Number of images: 600
	           Slice: -80.0000 - 100.0000
	     Image width: 0.3000
	        Exp time: 8.0000
	   Rotation axis: Phi
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 0.0000
	             XTD: 55.0914
	          2theta: 24.9470
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 0.0000
	             XTD: 55.0914
	          2theta: 24.9470
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 90.0000
	             XTD: 55.0914
	          2theta: 24.9470
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 180.0000
	             XTD: 55.0914
	          2theta: 24.9470
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 270.0000
	             XTD: 55.0914
	          2theta: 24.9470

;



# REFINEMENT DATA
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_reflns_number_total             4105
_reflns_number_gt                3027
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0551P)²+0.3982P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4105
_refine_ls_number_parameters     294
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.1281
_refine_ls_wR_factor_gt          0.1148
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_refine_diff_density_max         0.386
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.046

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97



# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.55804(4) 0.39221(9) 0.92421(2) 0.03216(17) Uani 1 1 d . . .
C1 C 0.59158(13) 0.4181(3) 0.84880(8) 0.0287(4) Uani 1 1 d . . .
C2 C 0.57033(15) 0.2566(4) 0.80456(9) 0.0327(4) Uani 1 1 d . . .
H2A H 0.5432(15) 0.114(4) 0.8128(9) 0.035(6) Uiso 1 1 d . . .
C3 C 0.58889(16) 0.3006(4) 0.74716(9) 0.0363(5) Uani 1 1 d . . .
H3A H 0.5729(16) 0.192(4) 0.7197(10) 0.040(6) Uiso 1 1 d . . .
C4 C 0.62996(14) 0.5056(4) 0.73256(9) 0.0347(5) Uani 1 1 d . . .
C5 C 0.65323(15) 0.6652(4) 0.77702(9) 0.0371(5) Uani 1 1 d . . .
H5A H 0.6813(16) 0.805(4) 0.7693(9) 0.043(6) Uiso 1 1 d . . .
C6 C 0.63358(15) 0.6239(4) 0.83428(9) 0.0356(5) Uani 1 1 d . . .
H6A H 0.6478(17) 0.740(4) 0.8641(10) 0.050(7) Uiso 1 1 d . . .
C7 C 0.6468(2) 0.5602(6) 0.66991(11) 0.0510(7) Uani 1 1 d . . .
H7A H 0.590(2) 0.628(5) 0.6488(12) 0.072(9) Uiso 1 1 d . . .
H7B H 0.656(2) 0.420(5) 0.6467(13) 0.080(9) Uiso 1 1 d . . .
H7C H 0.703(2) 0.658(5) 0.6696(12) 0.065(8) Uiso 1 1 d . . .
C8 C 0.67993(15) 0.3789(3) 0.96720(8) 0.0319(4) Uani 1 1 d . . .
C9 C 0.70869(17) 0.5575(4) 1.00586(9) 0.0371(5) Uani 1 1 d . . .
H9A H 0.6605(18) 0.676(4) 1.0106(10) 0.053(7) Uiso 1 1 d . . .
C10 C 0.80083(18) 0.5612(4) 1.03897(10) 0.0426(5) Uani 1 1 d . . .
H10A H 0.8183(16) 0.682(4) 1.0667(10) 0.045(6) Uiso 1 1 d . . .
C11 C 0.86697(16) 0.3850(4) 1.03533(9) 0.0408(5) Uani 1 1 d . . .
C12 C 0.83854(17) 0.2051(4) 0.99657(10) 0.0444(6) Uani 1 1 d . . .
H12A H 0.8845(17) 0.086(4) 0.9922(10) 0.049(7) Uiso 1 1 d . . .
C13 C 0.74738(16) 0.2018(4) 0.96313(9) 0.0395(5) Uani 1 1 d . . .
H13A H 0.7262(17) 0.070(4) 0.9361(10) 0.054(7) Uiso 1 1 d . . .
C14 C 0.96520(18) 0.3859(5) 1.07279(11) 0.0620(7) Uani 1 1 d . . .
H14A H 1.0087 0.4938 1.0562 0.093 Uiso 1 1 calc R . .
H14B H 0.9935 0.2316 1.0735 0.093 Uiso 1 1 calc R . .
H14C H 0.9575 0.4329 1.1131 0.093 Uiso 1 1 calc R . .
C15 C 0.51825(16) 0.0971(4) 0.92803(9) 0.0355(5) Uani 1 1 d . . .
H15A H 0.5634(16) 0.005(4) 0.9527(9) 0.040(6) Uiso 1 1 d . . .
C16 C 0.43157(15) 0.0009(4) 0.90771(9) 0.0355(5) Uani 1 1 d . . .
H16A H 0.4216(15) -0.161(4) 0.9175(9) 0.036(6) Uiso 1 1 d . . .
C17 C 0.34540(14) 0.0920(3) 0.87132(8) 0.0304(4) Uani 1 1 d . . .
C18 C 0.26086(16) -0.0449(4) 0.86266(9) 0.0353(5) Uani 1 1 d . . .
H18A H 0.2646(15) -0.191(4) 0.8799(9) 0.037(6) Uiso 1 1 d . . .
C19 C 0.17603(17) 0.0256(4) 0.82866(10) 0.0387(5) Uani 1 1 d . . .
H19A H 0.1196(18) -0.072(4) 0.8205(10) 0.053(7) Uiso 1 1 d . . .
C20 C 0.17161(16) 0.2391(4) 0.80080(9) 0.0360(5) Uani 1 1 d . . .
C21 C 0.25478(15) 0.3787(4) 0.80967(9) 0.0326(5) Uani 1 1 d . . .
H21A H 0.2520(16) 0.515(4) 0.7912(10) 0.046(6) Uiso 1 1 d . . .
C22 C 0.33914(16) 0.3068(3) 0.84351(9) 0.0324(5) Uani 1 1 d . . .
H22A H 0.3944(16) 0.414(4) 0.8480(9) 0.040(6) Uiso 1 1 d . . .
N1 N 0.08768(16) 0.3145(5) 0.76606(10) 0.0545(6) Uani 1 1 d . . .
H1NA H 0.096(2) 0.421(5) 0.7416(13) 0.070(9) Uiso 1 1 d . . .
H1NB H 0.046(2) 0.204(6) 0.7555(14) 0.087(11) Uiso 1 1 d . . .




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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C15 1.812(2) . ?
P1 C8 1.831(2) . ?
P1 C1 1.8471(18) . ?
C1 C2 1.383(3) . ?
C1 C6 1.391(3) . ?
C2 C3 1.392(3) . ?
C2 H2A 0.94(2) . ?
C3 C4 1.382(3) . ?
C3 H3A 0.90(2) . ?
C4 C5 1.383(3) . ?
C4 C7 1.513(3) . ?
C5 C6 1.391(3) . ?
C5 H5A 0.93(2) . ?
C6 H6A 0.96(2) . ?
C7 H7A 0.95(3) . ?
C7 H7B 0.99(3) . ?
C7 H7C 0.96(3) . ?
C8 C9 1.388(3) . ?
C8 C13 1.401(3) . ?
C9 C10 1.389(3) . ?
C9 H9A 0.97(2) . ?
C10 C11 1.383(3) . ?
C10 H10A 0.96(2) . ?
C11 C12 1.394(3) . ?
C11 C14 1.502(3) . ?
C12 C13 1.380(3) . ?
C12 H12A 0.95(2) . ?
C13 H13A 1.01(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.345(3) . ?
C15 H15A 0.95(2) . ?
C16 C17 1.456(3) . ?
C16 H16A 0.99(2) . ?
C17 C22 1.402(3) . ?
C17 C18 1.404(3) . ?
C18 C19 1.377(3) . ?
C18 H18A 0.93(2) . ?
C19 C20 1.395(3) . ?
C19 H19A 0.96(2) . ?
C20 N1 1.384(3) . ?
C20 C21 1.398(3) . ?
C21 C22 1.373(3) . ?
C21 H21A 0.90(2) . ?
C22 H22A 0.98(2) . ?
N1 H1NA 0.85(3) . ?
N1 H1NB 0.88(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 P1 C8 101.30(10) . . ?
C15 P1 C1 103.74(9) . . ?
C8 P1 C1 100.20(8) . . ?
C2 C1 C6 117.85(17) . . ?
C2 C1 P1 124.76(14) . . ?
C6 C1 P1 117.14(15) . . ?
C1 C2 C3 120.97(19) . . ?
C1 C2 H2A 120.4(12) . . ?
C3 C2 H2A 118.6(12) . . ?
C4 C3 C2 121.3(2) . . ?
C4 C3 H3A 120.9(14) . . ?
C2 C3 H3A 117.9(14) . . ?
C3 C4 C5 117.86(18) . . ?
C3 C4 C7 122.0(2) . . ?
C5 C4 C7 120.2(2) . . ?
C4 C5 C6 121.2(2) . . ?
C4 C5 H5A 120.8(13) . . ?
C6 C5 H5A 118.0(14) . . ?
C5 C6 C1 120.8(2) . . ?
C5 C6 H6A 119.8(14) . . ?
C1 C6 H6A 119.4(13) . . ?
C4 C7 H7A 110.6(16) . . ?
C4 C7 H7B 112.2(16) . . ?
H7A C7 H7B 103(2) . . ?
C4 C7 H7C 110.9(16) . . ?
H7A C7 H7C 111(2) . . ?
H7B C7 H7C 109(2) . . ?
C9 C8 C13 117.3(2) . . ?
C9 C8 P1 118.23(16) . . ?
C13 C8 P1 124.43(16) . . ?
C8 C9 C10 121.4(2) . . ?
C8 C9 H9A 117.5(15) . . ?
C10 C9 H9A 121.0(15) . . ?
C11 C10 C9 121.2(2) . . ?
C11 C10 H10A 118.5(14) . . ?
C9 C10 H10A 120.2(14) . . ?
C10 C11 C12 117.7(2) . . ?
C10 C11 C14 121.0(2) . . ?
C12 C11 C14 121.3(2) . . ?
C13 C12 C11 121.3(2) . . ?
C13 C12 H12A 120.0(15) . . ?
C11 C12 H12A 118.7(15) . . ?
C12 C13 C8 121.1(2) . . ?
C12 C13 H13A 121.2(14) . . ?
C8 C13 H13A 117.7(14) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 P1 129.79(18) . . ?
C16 C15 H15A 116.8(14) . . ?
P1 C15 H15A 112.8(14) . . ?
C15 C16 C17 131.6(2) . . ?
C15 C16 H16A 117.7(13) . . ?
C17 C16 H16A 110.6(13) . . ?
C22 C17 C18 116.4(2) . . ?
C22 C17 C16 125.50(19) . . ?
C18 C17 C16 118.11(18) . . ?
C19 C18 C17 122.4(2) . . ?
C19 C18 H18A 120.3(13) . . ?
C17 C18 H18A 117.3(13) . . ?
C18 C19 C20 120.3(2) . . ?
C18 C19 H19A 122.4(15) . . ?
C20 C19 H19A 117.1(15) . . ?
N1 C20 C19 121.8(2) . . ?
N1 C20 C21 120.3(2) . . ?
C19 C20 C21 117.9(2) . . ?
C22 C21 C20 121.3(2) . . ?
C22 C21 H21A 120.9(15) . . ?
C20 C21 H21A 117.7(15) . . ?
C21 C22 C17 121.6(2) . . ?
C21 C22 H22A 117.0(13) . . ?
C17 C22 H22A 121.4(13) . . ?
C20 N1 H1NA 116(2) . . ?
C20 N1 H1NB 113(2) . . ?
H1NA N1 H1NB 120(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C15 P1 C1 C2 11.3(2) . . . . ?
C8 P1 C1 C2 115.76(18) . . . . ?
C15 P1 C1 C6 -174.54(16) . . . . ?
C8 P1 C1 C6 -70.12(17) . . . . ?
C6 C1 C2 C3 -1.1(3) . . . . ?
P1 C1 C2 C3 173.00(16) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C2 C3 C4 C5 0.8(3) . . . . ?
C2 C3 C4 C7 -177.5(2) . . . . ?
C3 C4 C5 C6 -1.7(3) . . . . ?
C7 C4 C5 C6 176.5(2) . . . . ?
C4 C5 C6 C1 1.3(3) . . . . ?
C2 C1 C6 C5 0.1(3) . . . . ?
P1 C1 C6 C5 -174.41(16) . . . . ?
C15 P1 C8 C9 -138.95(16) . . . . ?
C1 P1 C8 C9 114.67(16) . . . . ?
C15 P1 C8 C13 42.13(18) . . . . ?
C1 P1 C8 C13 -64.25(18) . . . . ?
C13 C8 C9 C10 0.3(3) . . . . ?
P1 C8 C9 C10 -178.66(15) . . . . ?
C8 C9 C10 C11 -1.0(3) . . . . ?
C9 C10 C11 C12 1.0(3) . . . . ?
C9 C10 C11 C14 -177.9(2) . . . . ?
C10 C11 C12 C13 -0.3(3) . . . . ?
C14 C11 C12 C13 178.5(2) . . . . ?
C11 C12 C13 C8 -0.3(3) . . . . ?
C9 C8 C13 C12 0.3(3) . . . . ?
P1 C8 C13 C12 179.24(16) . . . . ?
C8 P1 C15 C16 175.52(19) . . . . ?
C1 P1 C15 C16 -80.9(2) . . . . ?
P1 C15 C16 C17 7.1(3) . . . . ?
C15 C16 C17 C22 7.2(3) . . . . ?
C15 C16 C17 C18 -173.1(2) . . . . ?
C22 C17 C18 C19 0.2(3) . . . . ?
C16 C17 C18 C19 -179.54(18) . . . . ?
C17 C18 C19 C20 0.5(3) . . . . ?
C18 C19 C20 N1 179.6(2) . . . . ?
C18 C19 C20 C21 -1.4(3) . . . . ?
N1 C20 C21 C22 -179.42(19) . . . . ?
C19 C20 C21 C22 1.6(3) . . . . ?
C20 C21 C22 C17 -0.9(3) . . . . ?
C18 C17 C22 C21 0.0(3) . . . . ?
C16 C17 C22 C21 179.69(18) . . . . ?

####################################################################### 
# 
# 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_KSY-306
_database_code_depnum_ccdc_archive 'CCDC 1441574'
_audit_update_record             
;
2015-12-10 deposited with the CCDC.
2016-01-14 downloaded from the CCDC.
;


# CHEMICAL DATA
_chemical_formula_moiety         'C34 H33 N P2'
_chemical_formula_sum            'C34 H33 N P2'
_chemical_formula_weight         517.55

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'
N N 0.0061 0.0033 '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'


# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14

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                   18.2866(7)
_cell_length_b                   6.0518(2)
_cell_length_c                   25.5425(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.9633(17)
_cell_angle_gamma                90.00
_cell_volume                     2816.11(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    5170
_cell_measurement_theta_min      2.0301
_cell_measurement_theta_max      27.4739

_exptl_crystal_preparation       
'mounted on the CryoLoop with Palaton oil and placed in N2 stream at 200(2) K'
_exptl_crystal_description       Platelet
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1096
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9243
_exptl_absorpt_correction_T_max  0.9947
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_special_details           ?


# EXPERIMENTAL DATA
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_method       'ω and φ'
_diffrn_measurement_device       'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_device_details 'AFC7: Eulerian 3-circle'
_diffrn_detector_area_resol_mean 7.32
_diffrn_ambient_temperature      200(2)
_diffrn_source_power             13.7500
_diffrn_source_voltage           55.0000
_diffrn_source_current           250.0000

_diffrn_reflns_number            20552
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_min         2.64
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.967

_diffrn_measurement_details      
;
scan:
	Number of images: 1200
	           Slice: -80.0000 - 100.0000
	     Image width: 0.1500
	        Exp time: 16.0000
	   Rotation axis: Phi
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 0.0000
	             XTD: 55.1270
	          2theta: 24.9791
scan:
	Number of images: 400
	           Slice: -15.0000 - 45.0000
	     Image width: 0.1500
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 0.0000
	             XTD: 55.1270
	          2theta: 24.9791
scan:
	Number of images: 400
	           Slice: -15.0000 - 45.0000
	     Image width: 0.1500
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 90.0000
	             XTD: 55.1270
	          2theta: 24.9791
scan:
	Number of images: 400
	           Slice: -15.0000 - 45.0000
	     Image width: 0.1500
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 180.0000
	             XTD: 55.1270
	          2theta: 24.9791
scan:
	Number of images: 400
	           Slice: -15.0000 - 45.0000
	     Image width: 0.1500
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 270.0000
	             XTD: 55.1270
	          2theta: 24.9791

;


# REFINEMENT DATA
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_reflns_number_total             6233
_reflns_number_gt                4965
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0377P)²+1.5732P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6233
_refine_ls_number_parameters     455
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1113
_refine_ls_wR_factor_gt          0.1013
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_refine_diff_density_max         0.308
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.047

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'



# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.80988(2) -0.29901(9) 0.09266(2) 0.02922(13) Uani 1 1 d . . .
C1 C 0.71393(9) -0.2698(3) 0.06435(7) 0.0289(4) Uani 1 1 d . . .
C2 C 0.68757(11) -0.4369(4) 0.02995(8) 0.0360(5) Uani 1 1 d . . .
H2A H 0.7188(11) -0.556(4) 0.0219(9) 0.041(6) Uiso 1 1 d . . .
C3 C 0.61618(12) -0.4301(4) 0.00662(9) 0.0447(6) Uani 1 1 d . . .
H3A H 0.5999(13) -0.553(4) -0.0165(10) 0.055(7) Uiso 1 1 d . . .
C4 C 0.56969(11) -0.2609(4) 0.01813(9) 0.0457(6) Uani 1 1 d . . .
H4A H 0.5199(12) -0.264(4) 0.0020(9) 0.052(7) Uiso 1 1 d . . .
C5 C 0.59457(11) -0.0960(4) 0.05247(9) 0.0420(5) Uani 1 1 d . . .
H5A H 0.5623(12) 0.025(4) 0.0618(9) 0.049(7) Uiso 1 1 d . . .
C6 C 0.66677(10) -0.0992(4) 0.07503(8) 0.0352(5) Uani 1 1 d . . .
H6A H 0.6819(12) 0.024(4) 0.0998(9) 0.046(6) Uiso 1 1 d . . .
C7 C 0.85492(10) -0.1660(4) 0.03939(8) 0.0340(5) Uani 1 1 d . . .
C8 C 0.83843(14) 0.0452(4) 0.02141(9) 0.0465(6) Uani 1 1 d . . .
H8A H 0.8048(13) 0.142(4) 0.0383(10) 0.057(7) Uiso 1 1 d . . .
C9 C 0.86879(16) 0.1282(5) -0.02270(11) 0.0594(7) Uani 1 1 d . . .
H9A H 0.8545(15) 0.278(5) -0.0347(12) 0.078(9) Uiso 1 1 d . . .
C10 C 0.91658(15) 0.0012(6) -0.04843(11) 0.0631(8) Uani 1 1 d . . .
H10A H 0.9365(15) 0.064(5) -0.0774(12) 0.075(9) Uiso 1 1 d . . .
C11 C 0.93434(14) -0.2064(6) -0.03073(11) 0.0640(8) Uani 1 1 d . . .
H11A H 0.9675(18) -0.303(6) -0.0495(14) 0.110(12) Uiso 1 1 d . . .
C12 C 0.90424(12) -0.2902(5) 0.01328(10) 0.0478(6) Uani 1 1 d . . .
H12A H 0.9167(13) -0.436(5) 0.0266(10) 0.055(7) Uiso 1 1 d . . .
C13 C 0.81798(9) -0.0892(3) 0.14661(7) 0.0268(4) Uani 1 1 d . . .
H13A H 0.7983(10) 0.052(4) 0.1316(8) 0.033(5) Uiso 1 1 d . . .
C14 C 0.89932(9) -0.0602(3) 0.16331(7) 0.0261(4) Uani 1 1 d . . .
C15 C 0.94045(10) -0.2310(4) 0.18761(8) 0.0299(4) Uani 1 1 d . . .
H15A H 0.9189(10) -0.365(4) 0.1949(8) 0.031(5) Uiso 1 1 d . . .
C16 C 1.01546(10) -0.2105(4) 0.20047(8) 0.0316(4) Uani 1 1 d . . .
H16A H 1.0425(10) -0.331(4) 0.2174(8) 0.031(5) Uiso 1 1 d . . .
C17 C 1.05140(9) -0.0169(4) 0.18926(8) 0.0314(4) Uani 1 1 d . . .
C18 C 1.01078(10) 0.1571(4) 0.16579(8) 0.0348(5) Uani 1 1 d . . .
H18A H 1.0334(11) 0.291(4) 0.1581(9) 0.040(6) Uiso 1 1 d . . .
C19 C 0.93578(10) 0.1341(3) 0.15286(8) 0.0299(4) Uani 1 1 d . . .
H19A H 0.9090(11) 0.254(4) 0.1369(8) 0.036(6) Uiso 1 1 d . . .
N1 N 1.12672(10) 0.0059(4) 0.20285(9) 0.0467(5) Uani 1 1 d . . .
H1N1 H 1.1465(14) 0.105(5) 0.1843(11) 0.064(9) Uiso 1 1 d . . .
H1N2 H 1.1497(14) -0.108(5) 0.2137(11) 0.059(9) Uiso 1 1 d . . .
C20 C 0.77344(9) -0.1746(3) 0.19085(7) 0.0272(4) Uani 1 1 d . . .
H20A H 0.7243(10) -0.235(3) 0.1767(7) 0.025(5) Uiso 1 1 d . . .
H20B H 0.8009(11) -0.294(4) 0.2094(8) 0.035(6) Uiso 1 1 d . . .
P2 P 0.75681(2) 0.03709(9) 0.24143(2) 0.02930(13) Uani 1 1 d . . .
C21 C 0.72912(9) -0.1401(3) 0.29456(7) 0.0292(4) Uani 1 1 d . . .
C22 C 0.69023(10) -0.3373(4) 0.28621(8) 0.0327(4) Uani 1 1 d . . .
H22A H 0.6749(11) -0.377(4) 0.2521(9) 0.040(6) Uiso 1 1 d . . .
C23 C 0.67409(11) -0.4695(4) 0.32756(8) 0.0357(5) Uani 1 1 d . . .
H23A H 0.6486(12) -0.606(4) 0.3213(9) 0.051(7) Uiso 1 1 d . . .
C24 C 0.69623(11) -0.4118(4) 0.37933(8) 0.0405(5) Uani 1 1 d . . .
C25 C 0.73527(12) -0.2168(4) 0.38792(9) 0.0428(5) Uani 1 1 d . . .
H25A H 0.7495(12) -0.171(4) 0.4203(10) 0.049(7) Uiso 1 1 d . . .
C26 C 0.75168(11) -0.0829(4) 0.34654(8) 0.0366(5) Uani 1 1 d . . .
H26A H 0.7799(11) 0.052(4) 0.3528(8) 0.037(6) Uiso 1 1 d . . .
C27 C 0.67537(19) -0.5581(6) 0.42389(11) 0.0587(7) Uani 1 1 d . . .
H27A H 0.6946(19) -0.509(6) 0.4566(15) 0.107(12) Uiso 1 1 d . . .
H27B H 0.698(2) -0.708(8) 0.4195(18) 0.150(17) Uiso 1 1 d . . .
H27C H 0.620(2) -0.575(7) 0.4238(16) 0.137(15) Uiso 1 1 d . . .
C28 C 0.66888(9) 0.1504(3) 0.21268(7) 0.0289(4) Uani 1 1 d . . .
C29 C 0.59974(10) 0.0875(4) 0.22639(9) 0.0389(5) Uani 1 1 d . . .
H29A H 0.5959(11) -0.024(4) 0.2511(9) 0.042(6) Uiso 1 1 d . . .
C30 C 0.53660(11) 0.1862(4) 0.20301(10) 0.0449(6) Uani 1 1 d . . .
H30A H 0.4915(13) 0.141(4) 0.2146(9) 0.054(7) Uiso 1 1 d . . .
C31 C 0.53983(10) 0.3484(4) 0.16518(8) 0.0376(5) Uani 1 1 d . . .
C32 C 0.60854(11) 0.4092(4) 0.15107(9) 0.0360(5) Uani 1 1 d . . .
H32A H 0.6130(12) 0.516(4) 0.1256(9) 0.048(7) Uiso 1 1 d . . .
C33 C 0.67166(10) 0.3130(3) 0.17458(8) 0.0326(4) Uani 1 1 d . . .
H33A H 0.7191(11) 0.359(4) 0.1644(8) 0.040(6) Uiso 1 1 d . . .
C34 C 0.47219(12) 0.4605(5) 0.13953(11) 0.0608(8) Uani 1 1 d . . .
H34A H 0.4285 0.4002 0.1540 0.091 Uiso 1 1 calc R . .
H34B H 0.4690 0.4343 0.1015 0.091 Uiso 1 1 calc R . .
H34C H 0.4752 0.6197 0.1464 0.091 Uiso 1 1 calc R . .




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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C7 1.836(2) . ?
P1 C1 1.8475(17) . ?
P1 C13 1.870(2) . ?
C1 C6 1.387(3) . ?
C1 C2 1.398(3) . ?
C2 C3 1.388(3) . ?
C2 H2A 0.95(2) . ?
C3 C4 1.379(3) . ?
C3 H3A 0.98(3) . ?
C4 C5 1.379(3) . ?
C4 H4A 0.97(2) . ?
C5 C6 1.394(3) . ?
C5 H5A 0.98(2) . ?
C6 H6A 1.00(2) . ?
C7 C8 1.383(3) . ?
C7 C12 1.388(3) . ?
C8 C9 1.392(3) . ?
C8 H8A 0.98(3) . ?
C9 C10 1.373(4) . ?
C9 H9A 0.98(3) . ?
C10 C11 1.365(5) . ?
C10 H10A 0.93(3) . ?
C11 C12 1.390(4) . ?
C11 H11A 0.99(4) . ?
C12 H12A 0.97(3) . ?
C13 C14 1.522(2) . ?
C13 C20 1.538(3) . ?
C13 H13A 0.99(2) . ?
C14 C19 1.389(3) . ?
C14 C15 1.392(3) . ?
C15 C16 1.388(2) . ?
C15 H15A 0.93(2) . ?
C16 C17 1.386(3) . ?
C16 H16A 0.96(2) . ?
C17 C18 1.394(3) . ?
C17 N1 1.398(2) . ?
C18 C19 1.390(3) . ?
C18 H18A 0.94(2) . ?
C19 H19A 0.95(2) . ?
N1 H1N1 0.86(3) . ?
N1 H1N2 0.84(3) . ?
C20 P2 1.863(2) . ?
C20 H20A 1.009(18) . ?
C20 H20B 0.98(2) . ?
P2 C21 1.835(2) . ?
P2 C28 1.8413(18) . ?
C21 C22 1.396(3) . ?
C21 C26 1.399(3) . ?
C22 C23 1.377(3) . ?
C22 H22A 0.92(2) . ?
C23 C24 1.394(3) . ?
C23 H23A 0.95(3) . ?
C24 C25 1.387(3) . ?
C24 C27 1.517(3) . ?
C25 C26 1.385(3) . ?
C25 H25A 0.89(2) . ?
C26 H26A 0.97(2) . ?
C27 H27A 0.93(4) . ?
C27 H27B 1.01(5) . ?
C27 H27C 1.02(4) . ?
C28 C33 1.388(3) . ?
C28 C29 1.394(3) . ?
C29 C30 1.388(3) . ?
C29 H29A 0.93(2) . ?
C30 C31 1.382(3) . ?
C30 H30A 0.94(2) . ?
C31 C32 1.386(3) . ?
C31 C34 1.510(3) . ?
C32 C33 1.383(3) . ?
C32 H32A 0.92(2) . ?
C33 H33A 0.97(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

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
C7 P1 C1 98.03(8) . . ?
C7 P1 C13 103.68(9) . . ?
C1 P1 C13 103.61(8) . . ?
C6 C1 C2 118.39(17) . . ?
C6 C1 P1 125.44(15) . . ?
C2 C1 P1 116.16(15) . . ?
C3 C2 C1 120.6(2) . . ?
C3 C2 H2A 119.3(13) . . ?
C1 C2 H2A 120.1(13) . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3A 122.0(14) . . ?
C2 C3 H3A 117.6(14) . . ?
C3 C4 C5 119.82(19) . . ?
C3 C4 H4A 118.2(15) . . ?
C5 C4 H4A 122.0(15) . . ?
C4 C5 C6 120.1(2) . . ?
C4 C5 H5A 121.5(13) . . ?
C6 C5 H5A 118.4(13) . . ?
C1 C6 C5 120.8(2) . . ?
C1 C6 H6A 122.3(13) . . ?
C5 C6 H6A 116.9(13) . . ?
C8 C7 C12 118.2(2) . . ?
C8 C7 P1 123.53(17) . . ?
C12 C7 P1 118.07(19) . . ?
C7 C8 C9 120.8(3) . . ?
C7 C8 H8A 122.5(15) . . ?
C9 C8 H8A 116.8(15) . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 H9A 121.9(18) . . ?
C8 C9 H9A 118.1(18) . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H10A 122.6(19) . . ?
C9 C10 H10A 117.4(19) . . ?
C10 C11 C12 120.3(3) . . ?
C10 C11 H11A 121(2) . . ?
C12 C11 H11A 119(2) . . ?
C7 C12 C11 120.7(3) . . ?
C7 C12 H12A 118.0(15) . . ?
C11 C12 H12A 121.3(15) . . ?
C14 C13 C20 113.56(14) . . ?
C14 C13 P1 107.34(12) . . ?
C20 C13 P1 107.47(13) . . ?
C14 C13 H13A 108.8(11) . . ?
C20 C13 H13A 112.1(12) . . ?
P1 C13 H13A 107.3(12) . . ?
C19 C14 C15 117.67(16) . . ?
C19 C14 C13 121.17(16) . . ?
C15 C14 C13 121.11(17) . . ?
C16 C15 C14 121.60(19) . . ?
C16 C15 H15A 117.2(12) . . ?
C14 C15 H15A 121.1(12) . . ?
C17 C16 C15 120.21(19) . . ?
C17 C16 H16A 119.8(12) . . ?
C15 C16 H16A 120.0(12) . . ?
C16 C17 C18 118.88(16) . . ?
C16 C17 N1 120.5(2) . . ?
C18 C17 N1 120.6(2) . . ?
C19 C18 C17 120.3(2) . . ?
C19 C18 H18A 118.7(13) . . ?
C17 C18 H18A 121.0(13) . . ?
C14 C19 C18 121.28(18) . . ?
C14 C19 H19A 119.4(12) . . ?
C18 C19 H19A 119.3(13) . . ?
C17 N1 H1N1 112.5(18) . . ?
C17 N1 H1N2 117.0(18) . . ?
H1N1 N1 H1N2 122(3) . . ?
C13 C20 P2 114.03(14) . . ?
C13 C20 H20A 111.7(11) . . ?
P2 C20 H20A 107.7(11) . . ?
C13 C20 H20B 108.8(12) . . ?
P2 C20 H20B 106.2(12) . . ?
H20A C20 H20B 108.0(16) . . ?
C21 P2 C28 103.02(8) . . ?
C21 P2 C20 100.55(9) . . ?
C28 P2 C20 99.71(8) . . ?
C22 C21 C26 117.45(19) . . ?
C22 C21 P2 123.79(15) . . ?
C26 C21 P2 118.65(16) . . ?
C23 C22 C21 121.30(19) . . ?
C23 C22 H22A 120.4(14) . . ?
C21 C22 H22A 118.3(14) . . ?
C22 C23 C24 121.2(2) . . ?
C22 C23 H23A 120.5(15) . . ?
C24 C23 H23A 118.2(15) . . ?
C25 C24 C23 117.8(2) . . ?
C25 C24 C27 122.5(2) . . ?
C23 C24 C27 119.6(2) . . ?
C26 C25 C24 121.3(2) . . ?
C26 C25 H25A 117.6(16) . . ?
C24 C25 H25A 121.1(16) . . ?
C25 C26 C21 120.9(2) . . ?
C25 C26 H26A 120.9(13) . . ?
C21 C26 H26A 118.2(13) . . ?
C24 C27 H27A 113(2) . . ?
C24 C27 H27B 108(3) . . ?
H27A C27 H27B 105(3) . . ?
C24 C27 H27C 112(2) . . ?
H27A C27 H27C 110(3) . . ?
H27B C27 H27C 109(3) . . ?
C33 C28 C29 117.31(18) . . ?
C33 C28 P2 117.39(14) . . ?
C29 C28 P2 125.30(16) . . ?
C30 C29 C28 120.9(2) . . ?
C30 C29 H29A 119.7(13) . . ?
C28 C29 H29A 119.4(13) . . ?
C31 C30 C29 121.5(2) . . ?
C31 C30 H30A 121.3(15) . . ?
C29 C30 H30A 117.2(15) . . ?
C30 C31 C32 117.71(18) . . ?
C30 C31 C34 122.65(19) . . ?
C32 C31 C34 119.6(2) . . ?
C33 C32 C31 121.1(2) . . ?
C33 C32 H32A 118.6(14) . . ?
C31 C32 H32A 120.3(14) . . ?
C32 C33 C28 121.54(18) . . ?
C32 C33 H33A 119.6(13) . . ?
C28 C33 H33A 118.8(13) . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 P1 C1 C6 -94.63(19) . . . . ?
C13 P1 C1 C6 11.6(2) . . . . ?
C7 P1 C1 C2 86.28(17) . . . . ?
C13 P1 C1 C2 -167.47(16) . . . . ?
C6 C1 C2 C3 0.8(3) . . . . ?
P1 C1 C2 C3 180.00(17) . . . . ?
C1 C2 C3 C4 -1.7(4) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C2 C1 C6 C5 0.7(3) . . . . ?
P1 C1 C6 C5 -178.35(17) . . . . ?
C4 C5 C6 C1 -1.5(3) . . . . ?
C1 P1 C7 C8 55.44(19) . . . . ?
C13 P1 C7 C8 -50.75(19) . . . . ?
C1 P1 C7 C12 -119.68(17) . . . . ?
C13 P1 C7 C12 134.12(16) . . . . ?
C12 C7 C8 C9 2.0(3) . . . . ?
P1 C7 C8 C9 -173.16(19) . . . . ?
C7 C8 C9 C10 -1.0(4) . . . . ?
C8 C9 C10 C11 -0.1(4) . . . . ?
C9 C10 C11 C12 0.0(4) . . . . ?
C8 C7 C12 C11 -2.0(3) . . . . ?
P1 C7 C12 C11 173.41(19) . . . . ?
C10 C11 C12 C7 1.0(4) . . . . ?
C7 P1 C13 C14 -64.21(14) . . . . ?
C1 P1 C13 C14 -166.14(13) . . . . ?
C7 P1 C13 C20 173.30(12) . . . . ?
C1 P1 C13 C20 71.37(13) . . . . ?
C20 C13 C14 C19 -130.75(19) . . . . ?
P1 C13 C14 C19 110.62(18) . . . . ?
C20 C13 C14 C15 52.0(2) . . . . ?
P1 C13 C14 C15 -66.6(2) . . . . ?
C19 C14 C15 C16 -0.8(3) . . . . ?
C13 C14 C15 C16 176.51(18) . . . . ?
C14 C15 C16 C17 0.0(3) . . . . ?
C15 C16 C17 C18 1.1(3) . . . . ?
C15 C16 C17 N1 179.0(2) . . . . ?
C16 C17 C18 C19 -1.4(3) . . . . ?
N1 C17 C18 C19 -179.35(19) . . . . ?
C15 C14 C19 C18 0.5(3) . . . . ?
C13 C14 C19 C18 -176.85(18) . . . . ?
C17 C18 C19 C14 0.6(3) . . . . ?
C14 C13 C20 P2 74.61(18) . . . . ?
P1 C13 C20 P2 -166.83(9) . . . . ?
C13 C20 P2 C21 -163.85(12) . . . . ?
C13 C20 P2 C28 90.82(13) . . . . ?
C28 P2 C21 C22 69.49(17) . . . . ?
C20 P2 C21 C22 -33.17(17) . . . . ?
C28 P2 C21 C26 -114.46(16) . . . . ?
C20 P2 C21 C26 142.88(15) . . . . ?
C26 C21 C22 C23 0.6(3) . . . . ?
P2 C21 C22 C23 176.68(15) . . . . ?
C21 C22 C23 C24 -0.2(3) . . . . ?
C22 C23 C24 C25 -0.1(3) . . . . ?
C22 C23 C24 C27 178.1(2) . . . . ?
C23 C24 C25 C26 0.2(3) . . . . ?
C27 C24 C25 C26 -178.0(2) . . . . ?
C24 C25 C26 C21 0.2(3) . . . . ?
C22 C21 C26 C25 -0.6(3) . . . . ?
P2 C21 C26 C25 -176.86(16) . . . . ?
C21 P2 C28 C33 172.87(15) . . . . ?
C20 P2 C28 C33 -83.82(17) . . . . ?
C21 P2 C28 C29 -6.5(2) . . . . ?
C20 P2 C28 C29 96.80(19) . . . . ?
C33 C28 C29 C30 -0.6(3) . . . . ?
P2 C28 C29 C30 178.77(18) . . . . ?
C28 C29 C30 C31 0.5(4) . . . . ?
C29 C30 C31 C32 0.2(4) . . . . ?
C29 C30 C31 C34 -179.3(2) . . . . ?
C30 C31 C32 C33 -0.9(3) . . . . ?
C34 C31 C32 C33 178.7(2) . . . . ?
C31 C32 C33 C28 0.8(3) . . . . ?
C29 C28 C33 C32 0.0(3) . . . . ?
P2 C28 C33 C32 -179.45(16) . . . . ?

####################################################################### 
# 
# 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_KSY-105
_database_code_depnum_ccdc_archive 'CCDC 1441575'
_audit_update_record             
;
2015-12-10 deposited with the CCDC.
2016-01-14 downloaded from the CCDC.
;


# CHEMICAL DATA
_chemical_formula_moiety         'C17 H23 Fe N O'
_chemical_formula_sum            'C17 H23 Fe N O'
_chemical_formula_weight         313.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/m
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_Int_Tables_number      11

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

_cell_length_a                   7.4495(18)
_cell_length_b                   13.489(3)
_cell_length_c                   8.484(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.353(4)
_cell_angle_gamma                90.00
_cell_volume                     788.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    3425
_cell_measurement_theta_min      4.5292
_cell_measurement_theta_max      27.4835

_exptl_crystal_preparation       
'mounted on the CryoLoop with Palaton oil and placed in N2 stream at 200(2) K'
_exptl_crystal_description       Platelet
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             332
_exptl_absorpt_coefficient_mu    0.952
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7020
_exptl_absorpt_correction_T_max  0.9629
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_special_details           ?


# EXPERIMENTAL DATA
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_method       'ω or φ'
_diffrn_measurement_device       'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_device_details 'AFC7: Eulerian 3-circle'
_diffrn_detector_area_resol_mean 14.6199
_diffrn_ambient_temperature      200(2)
_diffrn_source_power             10.0000
_diffrn_source_voltage           50.0000
_diffrn_source_current           200.0000

_diffrn_reflns_number            7239
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_min         4.86
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983

_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -80.0000 - 100.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Phi
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 0.0000
	             XTD: 35.2158
	          2theta: 9.8140
scan:
	Number of images: 100
	           Slice: -30.0000 - 20.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 0.0000
	             XTD: 35.2158
	          2theta: 9.8140
scan:
	Number of images: 100
	           Slice: -30.0000 - 20.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 90.0000
	             XTD: 35.2158
	          2theta: 9.8140
scan:
	Number of images: 100
	           Slice: -30.0000 - 20.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 180.0000
	             XTD: 35.2158
	          2theta: 9.8140

;


# REFINEMENT DATA
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_reflns_number_total             1846
_reflns_number_gt                1759
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0393P)²+0.4132P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         1846
_refine_ls_number_parameters     106
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.0939
_refine_ls_wR_factor_gt          0.0923
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

_refine_diff_density_max         0.373
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.053

_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_cell_refinement       'CrystalClear (Rigaku, 2001)'
_computing_data_reduction        'CrystalClear (Rigaku, 2001)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97



# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8654(3) 0.19731(14) 0.8542(2) 0.0276(4) Uani 1 1 d . . .
C2 C 0.8925(3) 0.16411(15) 0.7047(3) 0.0316(4) Uani 1 1 d . . .
C3 C 0.9118(4) 0.2500 0.6145(4) 0.0340(6) Uani 1 2 d S . .
C4 C 0.8566(3) 0.13376(17) 0.9955(3) 0.0417(5) Uani 1 1 d . . .
H4A H 0.9853 0.1309 1.0875 0.063 Uiso 1 1 calc R . .
H4B H 0.8153 0.0667 0.9524 0.063 Uiso 1 1 calc R . .
H4C H 0.7634 0.1620 1.0391 0.063 Uiso 1 1 calc R . .
C5 C 0.9140(4) 0.05866(18) 0.6594(3) 0.0514(6) Uani 1 1 d . . .
H5A H 0.8667 0.0520 0.5352 0.077 Uiso 1 1 calc R . .
H5B H 0.8383 0.0154 0.7037 0.077 Uiso 1 1 calc R . .
H5C H 1.0511 0.0396 0.7097 0.077 Uiso 1 1 calc R . .
C6 C 0.9470(5) 0.2500 0.4522(4) 0.0566(10) Uani 1 2 d S . .
H6A H 1.0829 0.2330 0.4767 0.085 Uiso 0.50 1 calc PR . .
H6B H 0.9191 0.3160 0.4001 0.085 Uiso 0.50 1 calc PR . .
H6C H 0.8622 0.2010 0.3735 0.085 Uiso 0.50 1 calc PR . .
Fe1 Fe 0.63548(5) 0.2500 0.64078(5) 0.02487(14) Uani 1 2 d S . .
C7 C 0.4753(3) 0.1490(2) 0.6660(3) 0.0466(6) Uani 0.50 1 d P A 1
O1 O 0.3981(5) 0.0969(3) 0.7069(5) 0.0499(8) Uani 0.50 1 d P A 1
C8 C 0.4753(3) 0.1490(2) 0.6660(3) 0.0466(6) Uani 0.50 1 d P A 2
H8A H 0.5307 0.0843 0.6572 0.070 Uiso 0.50 1 calc PR A 2
H8B H 0.3456 0.1550 0.5763 0.070 Uiso 0.50 1 calc PR A 2
H8C H 0.4660 0.1549 0.7778 0.070 Uiso 0.50 1 calc PR A 2
N1 N 0.5057(3) 0.2500 0.3879(3) 0.0305(5) Uani 1 2 d S . .
C9 C 0.4693(3) 0.16518(17) 0.2977(3) 0.0418(5) Uani 1 1 d . . .
H9A H 0.4950 0.1040 0.3578 0.050 Uiso 1 1 calc R A .
C10 C 0.3963(4) 0.1630(2) 0.1220(3) 0.0532(6) Uani 1 1 d . A .
H10A H 0.3726 0.1013 0.0636 0.064 Uiso 1 1 calc R . .
C11 C 0.3579(5) 0.2500 0.0319(5) 0.0544(9) Uani 1 2 d S . .
H11A H 0.3063 0.2500 -0.0892 0.065 Uiso 1 2 calc SR A .




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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C1 1.421(4) 4_565 ?
C1 C2 1.430(3) . ?
C1 C4 1.495(3) . ?
C1 Fe1 2.0879(18) . ?
C2 C3 1.426(3) . ?
C2 C5 1.498(3) . ?
C2 Fe1 2.1241(19) . ?
C3 C2 1.426(3) 4_565 ?
C3 C6 1.496(4) . ?
C3 Fe1 2.153(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
Fe1 C8 1.876(3) 4_565 ?
Fe1 C7 1.876(3) 4_565 ?
Fe1 C7 1.876(3) . ?
Fe1 N1 1.990(2) . ?
Fe1 C1 2.0878(18) 4_565 ?
Fe1 C2 2.1241(19) 4_565 ?
C7 O1 1.048(4) . ?
N1 C9 1.345(3) 4_565 ?
N1 C9 1.345(3) . ?
C9 C10 1.379(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.370(3) . ?
C10 H10A 0.9500 . ?
C11 C10 1.370(3) 4_565 ?
C11 H11A 0.9500 . ?

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
C1 C1 C2 108.26(11) 4_565 . ?
C1 C1 C4 124.98(12) 4_565 . ?
C2 C1 C4 126.55(18) . . ?
C1 C1 Fe1 70.10(5) 4_565 . ?
C2 C1 Fe1 71.53(10) . . ?
C4 C1 Fe1 128.21(14) . . ?
C3 C2 C1 107.38(18) . . ?
C3 C2 C5 126.3(2) . . ?
C1 C2 C5 126.2(2) . . ?
C3 C2 Fe1 71.64(13) . . ?
C1 C2 Fe1 68.80(10) . . ?
C5 C2 Fe1 128.80(15) . . ?
C2 C3 C2 108.7(2) 4_565 . ?
C2 C3 C6 125.65(12) 4_565 . ?
C2 C3 C6 125.65(12) . . ?
C2 C3 Fe1 69.42(13) 4_565 . ?
C2 C3 Fe1 69.42(13) . . ?
C6 C3 Fe1 127.2(2) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 Fe1 C7 0.00(15) 4_565 4_565 ?
C8 Fe1 C7 93.13(15) 4_565 . ?
C7 Fe1 C7 93.13(15) 4_565 . ?
C8 Fe1 N1 93.08(9) 4_565 . ?
C7 Fe1 N1 93.08(9) 4_565 . ?
C7 Fe1 N1 93.08(9) . . ?
C8 Fe1 C1 90.09(9) 4_565 4_565 ?
C7 Fe1 C1 90.09(9) 4_565 4_565 ?
C7 Fe1 C1 119.73(9) . 4_565 ?
N1 Fe1 C1 146.83(7) . 4_565 ?
C8 Fe1 C1 119.73(9) 4_565 . ?
C7 Fe1 C1 119.73(9) 4_565 . ?
C7 Fe1 C1 90.09(9) . . ?
N1 Fe1 C1 146.83(7) . . ?
C1 Fe1 C1 39.80(10) 4_565 . ?
C8 Fe1 C2 97.20(9) 4_565 4_565 ?
C7 Fe1 C2 97.20(9) 4_565 4_565 ?
C7 Fe1 C2 156.56(9) . 4_565 ?
N1 Fe1 C2 107.24(8) . 4_565 ?
C1 Fe1 C2 39.68(7) 4_565 4_565 ?
C1 Fe1 C2 66.53(8) . 4_565 ?
C8 Fe1 C2 156.57(9) 4_565 . ?
C7 Fe1 C2 156.57(9) 4_565 . ?
C7 Fe1 C2 97.20(9) . . ?
N1 Fe1 C2 107.24(8) . . ?
C1 Fe1 C2 66.53(7) 4_565 . ?
C1 Fe1 C2 39.68(7) . . ?
C2 Fe1 C2 66.11(11) 4_565 . ?
C8 Fe1 C3 133.34(7) 4_565 . ?
C7 Fe1 C3 133.34(7) 4_565 . ?
C7 Fe1 C3 133.34(7) . . ?
N1 Fe1 C3 88.85(10) . . ?
C1 Fe1 C3 65.70(9) 4_565 . ?
C1 Fe1 C3 65.70(9) . . ?
C2 Fe1 C3 38.93(7) 4_565 . ?
C2 Fe1 C3 38.93(7) . . ?
O1 C7 Fe1 168.1(3) . . ?
C9 N1 C9 116.5(3) 4_565 . ?
C9 N1 Fe1 121.54(13) 4_565 . ?
C9 N1 Fe1 121.54(13) . . ?
N1 C9 C10 122.9(2) . . ?
N1 C9 H9A 118.5 . . ?
C10 C9 H9A 118.5 . . ?
C11 C10 C9 119.9(3) . . ?
C11 C10 H10A 120.1 . . ?
C9 C10 H10A 120.1 . . ?
C10 C11 C10 117.8(3) 4_565 . ?
C10 C11 H11A 121.1 4_565 . ?
C10 C11 H11A 121.1 . . ?

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
C1 C1 C2 C3 0.83(18) 4_565 . . . ?
C4 C1 C2 C3 -174.0(2) . . . . ?
Fe1 C1 C2 C3 61.61(15) . . . . ?
C1 C1 C2 C5 175.92(18) 4_565 . . . ?
C4 C1 C2 C5 1.0(3) . . . . ?
Fe1 C1 C2 C5 -123.3(2) . . . . ?
C1 C1 C2 Fe1 -60.78(5) 4_565 . . . ?
C4 C1 C2 Fe1 124.34(19) . . . . ?
C1 C2 C3 C2 -1.4(3) . . . 4_565 ?
C5 C2 C3 C2 -176.44(15) . . . 4_565 ?
Fe1 C2 C3 C2 58.44(18) . . . 4_565 ?
C1 C2 C3 C6 178.5(3) . . . . ?
C5 C2 C3 C6 3.4(4) . . . . ?
Fe1 C2 C3 C6 -121.7(3) . . . . ?
C1 C2 C3 Fe1 -59.79(13) . . . . ?
C5 C2 C3 Fe1 125.1(2) . . . . ?
C1 C1 Fe1 C8 -46.95(9) 4_565 . . 4_565 ?
C2 C1 Fe1 C8 -165.13(13) . . . 4_565 ?
C4 C1 Fe1 C8 72.5(2) . . . 4_565 ?
C1 C1 Fe1 C7 -46.95(9) 4_565 . . 4_565 ?
C2 C1 Fe1 C7 -165.13(13) . . . 4_565 ?
C4 C1 Fe1 C7 72.5(2) . . . 4_565 ?
C1 C1 Fe1 C7 -140.61(8) 4_565 . . . ?
C2 C1 Fe1 C7 101.22(13) . . . . ?
C4 C1 Fe1 C7 -21.20(19) . . . . ?
C1 C1 Fe1 N1 123.62(12) 4_565 . . . ?
C2 C1 Fe1 N1 5.45(18) . . . . ?
C4 C1 Fe1 N1 -116.97(19) . . . . ?
C2 C1 Fe1 C1 -118.18(10) . . . 4_565 ?
C4 C1 Fe1 C1 119.41(17) . . . 4_565 ?
C1 C1 Fe1 C2 37.85(7) 4_565 . . 4_565 ?
C2 C1 Fe1 C2 -80.33(16) . . . 4_565 ?
C4 C1 Fe1 C2 157.3(2) . . . 4_565 ?
C1 C1 Fe1 C2 118.18(10) 4_565 . . . ?
C4 C1 Fe1 C2 -122.4(2) . . . . ?
C1 C1 Fe1 C3 80.59(4) 4_565 . . . ?
C2 C1 Fe1 C3 -37.59(10) . . . . ?
C4 C1 Fe1 C3 -160.0(2) . . . . ?
C3 C2 Fe1 C8 -83.7(3) . . . 4_565 ?
C1 C2 Fe1 C8 34.1(3) . . . 4_565 ?
C5 C2 Fe1 C8 154.1(2) . . . 4_565 ?
C3 C2 Fe1 C7 -83.7(3) . . . 4_565 ?
C1 C2 Fe1 C7 34.1(3) . . . 4_565 ?
C5 C2 Fe1 C7 154.1(2) . . . 4_565 ?
C3 C2 Fe1 C7 160.83(14) . . . . ?
C1 C2 Fe1 C7 -81.38(13) . . . . ?
C5 C2 Fe1 C7 38.6(2) . . . . ?
C3 C2 Fe1 N1 65.32(14) . . . . ?
C1 C2 Fe1 N1 -176.88(10) . . . . ?
C5 C2 Fe1 N1 -56.9(2) . . . . ?
C3 C2 Fe1 C1 -79.83(14) . . . 4_565 ?
C1 C2 Fe1 C1 37.96(12) . . . 4_565 ?
C5 C2 Fe1 C1 158.0(2) . . . 4_565 ?
C3 C2 Fe1 C1 -117.80(18) . . . . ?
C5 C2 Fe1 C1 120.0(3) . . . . ?
C3 C2 Fe1 C2 -36.33(14) . . . 4_565 ?
C1 C2 Fe1 C2 81.46(12) . . . 4_565 ?
C5 C2 Fe1 C2 -158.52(18) . . . 4_565 ?
C1 C2 Fe1 C3 117.80(18) . . . . ?
C5 C2 Fe1 C3 -122.2(3) . . . . ?
C2 C3 Fe1 C8 26.6(2) 4_565 . . 4_565 ?
C2 C3 Fe1 C8 147.07(14) . . . 4_565 ?
C6 C3 Fe1 C8 -93.15(13) . . . 4_565 ?
C2 C3 Fe1 C7 26.6(2) 4_565 . . 4_565 ?
C2 C3 Fe1 C7 147.07(14) . . . 4_565 ?
C6 C3 Fe1 C7 -93.15(13) . . . 4_565 ?
C2 C3 Fe1 C7 -147.07(14) 4_565 . . . ?
C2 C3 Fe1 C7 -26.6(2) . . . . ?
C6 C3 Fe1 C7 93.15(13) . . . . ?
C2 C3 Fe1 N1 119.77(12) 4_565 . . . ?
C2 C3 Fe1 N1 -119.77(12) . . . . ?
C6 C3 Fe1 N1 0.0 . . . . ?
C2 C3 Fe1 C1 -38.29(12) 4_565 . . 4_565 ?
C2 C3 Fe1 C1 82.16(14) . . . 4_565 ?
C6 C3 Fe1 C1 -158.07(6) . . . 4_565 ?
C2 C3 Fe1 C1 -82.16(14) 4_565 . . . ?
C2 C3 Fe1 C1 38.29(12) . . . . ?
C6 C3 Fe1 C1 158.07(6) . . . . ?
C2 C3 Fe1 C2 120.5(2) . . . 4_565 ?
C6 C3 Fe1 C2 -119.77(12) . . . 4_565 ?
C2 C3 Fe1 C2 -120.5(2) 4_565 . . . ?
C6 C3 Fe1 C2 119.77(12) . . . . ?
C8 Fe1 C7 O1 -74.1(14) 4_565 . . . ?
C7 Fe1 C7 O1 -74.1(14) 4_565 . . . ?
N1 Fe1 C7 O1 -167.3(14) . . . . ?
C1 Fe1 C7 O1 17.8(14) 4_565 . . . ?
C1 Fe1 C7 O1 45.7(14) . . . . ?
C2 Fe1 C7 O1 42.2(15) 4_565 . . . ?
C2 Fe1 C7 O1 84.9(14) . . . . ?
C3 Fe1 C7 O1 101.3(14) . . . . ?
C8 Fe1 N1 C9 47.0(2) 4_565 . . 4_565 ?
C7 Fe1 N1 C9 47.0(2) 4_565 . . 4_565 ?
C7 Fe1 N1 C9 140.3(2) . . . 4_565 ?
C1 Fe1 N1 C9 -47.9(3) 4_565 . . 4_565 ?
C1 Fe1 N1 C9 -124.81(18) . . . 4_565 ?
C2 Fe1 N1 C9 -51.5(2) 4_565 . . 4_565 ?
C2 Fe1 N1 C9 -121.17(19) . . . 4_565 ?
C3 Fe1 N1 C9 -86.34(19) . . . 4_565 ?
C8 Fe1 N1 C9 -140.3(2) 4_565 . . . ?
C7 Fe1 N1 C9 -140.3(2) 4_565 . . . ?
C7 Fe1 N1 C9 -47.0(2) . . . . ?
C1 Fe1 N1 C9 124.81(18) 4_565 . . . ?
C1 Fe1 N1 C9 47.9(3) . . . . ?
C2 Fe1 N1 C9 121.17(19) 4_565 . . . ?
C2 Fe1 N1 C9 51.5(2) . . . . ?
C3 Fe1 N1 C9 86.34(19) . . . . ?
C9 N1 C9 C10 -0.7(4) 4_565 . . . ?
Fe1 N1 C9 C10 -173.77(19) . . . . ?
N1 C9 C10 C11 0.1(4) . . . . ?
C9 C10 C11 C10 0.7(5) . . . 4_565 ?

####################################################################### 
# 
# 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_KSY-161
_database_code_depnum_ccdc_archive 'CCDC 1441576'
_audit_update_record             
;
2015-12-10 deposited with the CCDC.
2016-01-14 downloaded from the CCDC.
;


# CHEMICAL DATA
_chemical_formula_moiety         'C31 H31 Fe O P'
_chemical_formula_sum            'C31 H31 Fe O P'
_chemical_formula_weight         506.38

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'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  '-P 2ybc '
_symmetry_Int_Tables_number      14

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                   13.439(4)
_cell_length_b                   9.537(3)
_cell_length_c                   20.110(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.374(4)
_cell_angle_gamma                90.00
_cell_volume                     2576.7(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    6540
_cell_measurement_theta_min      2.0260
_cell_measurement_theta_max      27.4855

_exptl_crystal_preparation       
'mounted on the CryoLoop with Palaton oil and placed in N2 stream at 200(2) K'
_exptl_crystal_description       Platelet
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7529
_exptl_absorpt_correction_T_max  0.9737
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_special_details           ?


# EXPERIMENTAL DATA
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_method       'ω and φ'
_diffrn_measurement_device       'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_device_details 'AFC7: Eulerian 3-circle'
_diffrn_detector_area_resol_mean 7.32
_diffrn_ambient_temperature      200(2)
_diffrn_source_power             10.0000
_diffrn_source_voltage           50.0000
_diffrn_source_current           200.0000

_diffrn_reflns_number            19594
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986

_diffrn_measurement_details      
;
scan:
	Number of images: 600
	           Slice: -80.0000 - 100.0000
	     Image width: 0.3000
	        Exp time: 4.0000
	   Rotation axis: Phi
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 0.0000
	             XTD: 45.3350
	          2theta: 20.3086
scan:
	Number of images: 160
	           Slice: -20.0000 - 28.0000
	     Image width: 0.3000
	        Exp time: 4.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 0.0000
	             XTD: 45.3350
	          2theta: 20.3086
scan:
	Number of images: 160
	           Slice: -20.0000 - 28.0000
	     Image width: 0.3000
	        Exp time: 4.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 90.0000
	             XTD: 45.3350
	          2theta: 20.3086
scan:
	Number of images: 160
	           Slice: -20.0000 - 28.0000
	     Image width: 0.3000
	        Exp time: 4.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 180.0000
	             XTD: 45.3350
	          2theta: 20.3086
scan:
	Number of images: 160
	           Slice: -20.0000 - 28.0000
	     Image width: 0.3000
	        Exp time: 4.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 270.0000
	             XTD: 45.3350
	          2theta: 20.3086

;


# REFINEMENT DATA
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_reflns_number_total             5823
_reflns_number_gt                4632
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0394P)²+3.5854P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5823
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0760
_refine_ls_wR_factor_ref         0.1529
_refine_ls_wR_factor_gt          0.1397
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_restrained_S_all      1.164
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_refine_diff_density_max         0.550
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.075

_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_cell_refinement       'CrystalClear (Rigaku, 2001)'
_computing_data_reduction        'CrystalClear (Rigaku, 2001)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97



# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.20139(4) 0.15973(6) 0.68464(2) 0.02959(16) Uani 1 1 d . . .
C1 C 0.1895(3) -0.0209(4) 0.74497(17) 0.0356(9) Uani 1 1 d . . .
C2 C 0.1186(3) 0.0801(4) 0.76394(17) 0.0391(10) Uani 1 1 d . . .
C3 C 0.0544(3) 0.1069(4) 0.7071(2) 0.0393(9) Uani 1 1 d . . .
C4 C 0.0868(3) 0.0226(4) 0.65430(17) 0.0351(9) Uani 1 1 d . . .
C5 C 0.1712(3) -0.0568(4) 0.67715(18) 0.0349(9) Uani 1 1 d . . .
C6 C 0.2667(4) -0.0888(5) 0.7899(2) 0.0571(13) Uani 1 1 d . . .
H6A H 0.2368 -0.1679 0.8132 0.086 Uiso 1 1 calc R . .
H6B H 0.2918 -0.0201 0.8224 0.086 Uiso 1 1 calc R . .
H6C H 0.3219 -0.1226 0.7632 0.086 Uiso 1 1 calc R . .
C7 C 0.1059(4) 0.1400(6) 0.8325(2) 0.0642(15) Uani 1 1 d . . .
H7A H 0.0596 0.0814 0.8571 0.096 Uiso 1 1 calc R . .
H7B H 0.0794 0.2355 0.8288 0.096 Uiso 1 1 calc R . .
H7C H 0.1705 0.1421 0.8561 0.096 Uiso 1 1 calc R . .
C8 C -0.0338(4) 0.2033(6) 0.7057(3) 0.0634(15) Uani 1 1 d . . .
H8A H -0.0457 0.2376 0.6603 0.095 Uiso 1 1 calc R . .
H8B H -0.0207 0.2829 0.7355 0.095 Uiso 1 1 calc R . .
H8C H -0.0926 0.1524 0.7205 0.095 Uiso 1 1 calc R . .
C9 C 0.0375(4) 0.0094(6) 0.5866(2) 0.0588(14) Uani 1 1 d . . .
H9A H -0.0093 -0.0693 0.5866 0.088 Uiso 1 1 calc R . .
H9B H 0.0882 -0.0071 0.5533 0.088 Uiso 1 1 calc R . .
H9C H 0.0015 0.0962 0.5759 0.088 Uiso 1 1 calc R . .
C10 C 0.2218(4) -0.1717(5) 0.6404(2) 0.0538(12) Uani 1 1 d . . .
H10A H 0.2937 -0.1673 0.6496 0.081 Uiso 1 1 calc R . .
H10B H 0.2088 -0.1604 0.5925 0.081 Uiso 1 1 calc R . .
H10C H 0.1962 -0.2625 0.6549 0.081 Uiso 1 1 calc R . .
C11 C 0.1881(3) 0.3337(4) 0.70689(18) 0.0368(9) Uani 1 1 d . . .
O1 O 0.1772(3) 0.4483(3) 0.72464(15) 0.0569(9) Uani 1 1 d . . .
P1 P 0.27041(8) 0.21085(11) 0.58917(4) 0.0330(2) Uani 1 1 d . . .
C12 C 0.2884(3) 0.0930(4) 0.51881(16) 0.0340(9) Uani 1 1 d . . .
C13 C 0.3641(3) -0.0054(4) 0.52110(19) 0.0383(9) Uani 1 1 d . . .
H13A H 0.4042 -0.0140 0.5604 0.046 Uiso 1 1 calc R . .
C14 C 0.3828(3) -0.0916(5) 0.4676(2) 0.0468(11) Uani 1 1 d . . .
H14A H 0.4360 -0.1572 0.4697 0.056 Uiso 1 1 calc R . .
C15 C 0.3228(4) -0.0810(5) 0.41046(19) 0.0476(11) Uani 1 1 d . . .
H15A H 0.3350 -0.1398 0.3734 0.057 Uiso 1 1 calc R . .
C16 C 0.2456(4) 0.0142(5) 0.40733(19) 0.0464(11) Uani 1 1 d . . .
H16A H 0.2042 0.0200 0.3685 0.056 Uiso 1 1 calc R . .
C17 C 0.2287(3) 0.1016(4) 0.46116(17) 0.0390(9) Uani 1 1 d . . .
H17A H 0.1760 0.1680 0.4587 0.047 Uiso 1 1 calc R . .
C18 C 0.2415(3) 0.3737(4) 0.54598(17) 0.0373(9) Uani 1 1 d . . .
C19 C 0.3117(4) 0.4377(5) 0.50544(18) 0.0447(11) Uani 1 1 d . . .
H19A H 0.3752 0.3957 0.5003 0.054 Uiso 1 1 calc R . .
C20 C 0.2890(4) 0.5616(5) 0.47296(19) 0.0531(13) Uani 1 1 d . . .
H20A H 0.3371 0.6047 0.4458 0.064 Uiso 1 1 calc R . .
C21 C 0.1971(4) 0.6233(5) 0.4795(2) 0.0575(13) Uani 1 1 d . . .
H21A H 0.1819 0.7082 0.4567 0.069 Uiso 1 1 calc R . .
C22 C 0.1275(4) 0.5615(5) 0.5191(2) 0.0551(12) Uani 1 1 d . . .
H22A H 0.0641 0.6040 0.5236 0.066 Uiso 1 1 calc R . .
C23 C 0.1494(4) 0.4377(5) 0.5525(2) 0.0465(11) Uani 1 1 d . . .
H23A H 0.1010 0.3963 0.5800 0.056 Uiso 1 1 calc R . .
C24 C 0.3841(3) 0.2192(5) 0.63505(18) 0.0373(9) Uani 1 1 d . . .
H24A H 0.448(4) 0.245(5) 0.623(2) 0.058(14) Uiso 1 1 d . . .
C25 C 0.3496(3) 0.1817(4) 0.69502(17) 0.0319(8) Uani 1 1 d . . .
C26 C 0.4142(3) 0.1713(4) 0.75527(17) 0.0320(8) Uani 1 1 d . . .
C27 C 0.5007(3) 0.0916(5) 0.7561(2) 0.0428(10) Uani 1 1 d . . .
H27A H 0.5195 0.0431 0.7171 0.051 Uiso 1 1 calc R . .
C28 C 0.5600(4) 0.0823(5) 0.8135(2) 0.0529(12) Uani 1 1 d . . .
H28A H 0.6179 0.0251 0.8139 0.063 Uiso 1 1 calc R . .
C29 C 0.5351(4) 0.1557(5) 0.8701(2) 0.0503(11) Uani 1 1 d . . .
H29A H 0.5763 0.1496 0.9091 0.060 Uiso 1 1 calc R . .
C30 C 0.4508(3) 0.2375(5) 0.86990(19) 0.0448(10) Uani 1 1 d . . .
H30A H 0.4345 0.2898 0.9083 0.054 Uiso 1 1 calc R . .
C31 C 0.3896(3) 0.2435(5) 0.81342(17) 0.0393(9) Uani 1 1 d . . .
H31A H 0.3302 0.2974 0.8141 0.047 Uiso 1 1 calc R . .




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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C11 1.729(4) . ?
Fe1 C25 2.009(4) . ?
Fe1 C3 2.098(4) . ?
Fe1 C4 2.100(4) . ?
Fe1 C2 2.108(4) . ?
Fe1 C5 2.109(4) . ?
Fe1 C1 2.115(4) . ?
Fe1 P1 2.2067(11) . ?
C1 C2 1.413(6) . ?
C1 C5 1.422(5) . ?
C1 C6 1.505(6) . ?
C2 C3 1.438(6) . ?
C2 C7 1.506(5) . ?
C3 C4 1.409(5) . ?
C3 C8 1.500(6) . ?
C4 C5 1.430(6) . ?
C4 C9 1.505(5) . ?
C5 C10 1.494(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 O1 1.160(5) . ?
P1 C24 1.768(4) . ?
P1 C18 1.817(4) . ?
P1 C12 1.828(4) . ?
C12 C13 1.384(6) . ?
C12 C17 1.396(5) . ?
C13 C14 1.382(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.391(6) . ?
C14 H14A 0.9500 . ?
C15 C16 1.379(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.390(5) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 C23 1.390(6) . ?
C18 C19 1.401(5) . ?
C19 C20 1.381(6) . ?
C19 H19A 0.9500 . ?
C20 C21 1.376(7) . ?
C20 H20A 0.9500 . ?
C21 C22 1.376(7) . ?
C21 H21A 0.9500 . ?
C22 C23 1.387(6) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C24 C25 1.351(5) . ?
C24 H24A 0.93(5) . ?
C25 C26 1.477(5) . ?
C26 C27 1.388(6) . ?
C26 C31 1.404(5) . ?
C27 C28 1.391(6) . ?
C27 H27A 0.9500 . ?
C28 C29 1.384(6) . ?
C28 H28A 0.9500 . ?
C29 C30 1.376(6) . ?
C29 H29A 0.9500 . ?
C30 C31 1.387(5) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?

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
C11 Fe1 C25 88.92(17) . . ?
C11 Fe1 C3 94.09(18) . . ?
C25 Fe1 C3 159.85(15) . . ?
C11 Fe1 C4 126.41(18) . . ?
C25 Fe1 C4 144.45(16) . . ?
C3 Fe1 C4 39.24(15) . . ?
C11 Fe1 C2 95.20(17) . . ?
C25 Fe1 C2 119.93(16) . . ?
C3 Fe1 C2 39.97(16) . . ?
C4 Fe1 C2 66.34(15) . . ?
C11 Fe1 C5 159.60(16) . . ?
C25 Fe1 C5 107.34(16) . . ?
C3 Fe1 C5 66.41(16) . . ?
C4 Fe1 C5 39.73(15) . . ?
C2 Fe1 C5 66.23(15) . . ?
C11 Fe1 C1 128.57(16) . . ?
C25 Fe1 C1 96.52(16) . . ?
C3 Fe1 C1 66.19(16) . . ?
C4 Fe1 C1 66.08(15) . . ?
C2 Fe1 C1 39.11(15) . . ?
C5 Fe1 C1 39.34(14) . . ?
C11 Fe1 P1 93.51(13) . . ?
C25 Fe1 P1 68.34(10) . . ?
C3 Fe1 P1 131.16(12) . . ?
C4 Fe1 P1 101.85(10) . . ?
C2 Fe1 P1 168.05(12) . . ?
C5 Fe1 P1 103.78(10) . . ?
C1 Fe1 P1 135.89(11) . . ?
C2 C1 C5 108.7(3) . . ?
C2 C1 C6 126.2(4) . . ?
C5 C1 C6 124.9(4) . . ?
C2 C1 Fe1 70.2(2) . . ?
C5 C1 Fe1 70.1(2) . . ?
C6 C1 Fe1 129.3(3) . . ?
C1 C2 C3 107.6(3) . . ?
C1 C2 C7 126.7(4) . . ?
C3 C2 C7 125.5(4) . . ?
C1 C2 Fe1 70.7(2) . . ?
C3 C2 Fe1 69.6(2) . . ?
C7 C2 Fe1 129.0(3) . . ?
C4 C3 C2 107.9(4) . . ?
C4 C3 C8 126.4(4) . . ?
C2 C3 C8 125.6(4) . . ?
C4 C3 Fe1 70.4(2) . . ?
C2 C3 Fe1 70.4(2) . . ?
C8 C3 Fe1 126.6(3) . . ?
C3 C4 C5 108.4(3) . . ?
C3 C4 C9 126.3(4) . . ?
C5 C4 C9 125.1(4) . . ?
C3 C4 Fe1 70.3(2) . . ?
C5 C4 Fe1 70.5(2) . . ?
C9 C4 Fe1 128.2(3) . . ?
C1 C5 C4 107.4(3) . . ?
C1 C5 C10 125.5(4) . . ?
C4 C5 C10 126.6(4) . . ?
C1 C5 Fe1 70.6(2) . . ?
C4 C5 Fe1 69.8(2) . . ?
C10 C5 Fe1 131.6(3) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O1 C11 Fe1 176.7(4) . . ?
C24 P1 C18 112.5(2) . . ?
C24 P1 C12 107.62(19) . . ?
C18 P1 C12 100.75(17) . . ?
C24 P1 Fe1 86.11(13) . . ?
C18 P1 Fe1 121.02(13) . . ?
C12 P1 Fe1 127.15(12) . . ?
C13 C12 C17 118.3(4) . . ?
C13 C12 P1 120.2(3) . . ?
C17 C12 P1 121.5(3) . . ?
C14 C13 C12 121.7(4) . . ?
C14 C13 H13A 119.2 . . ?
C12 C13 H13A 119.2 . . ?
C13 C14 C15 119.2(4) . . ?
C13 C14 H14A 120.4 . . ?
C15 C14 H14A 120.4 . . ?
C16 C15 C14 120.4(4) . . ?
C16 C15 H15A 119.8 . . ?
C14 C15 H15A 119.8 . . ?
C15 C16 C17 119.8(4) . . ?
C15 C16 H16A 120.1 . . ?
C17 C16 H16A 120.1 . . ?
C16 C17 C12 120.7(4) . . ?
C16 C17 H17A 119.7 . . ?
C12 C17 H17A 119.7 . . ?
C23 C18 C19 118.5(4) . . ?
C23 C18 P1 120.7(3) . . ?
C19 C18 P1 120.8(3) . . ?
C20 C19 C18 120.2(5) . . ?
C20 C19 H19A 119.9 . . ?
C18 C19 H19A 119.9 . . ?
C21 C20 C19 120.7(4) . . ?
C21 C20 H20A 119.7 . . ?
C19 C20 H20A 119.7 . . ?
C22 C21 C20 119.8(4) . . ?
C22 C21 H21A 120.1 . . ?
C20 C21 H21A 120.1 . . ?
C21 C22 C23 120.4(5) . . ?
C21 C22 H22A 119.8 . . ?
C23 C22 H22A 119.8 . . ?
C22 C23 C18 120.5(4) . . ?
C22 C23 H23A 119.7 . . ?
C18 C23 H23A 119.7 . . ?
C25 C24 P1 98.2(3) . . ?
C25 C24 H24A 130(3) . . ?
P1 C24 H24A 132(3) . . ?
C24 C25 C26 122.9(4) . . ?
C24 C25 Fe1 107.2(3) . . ?
C26 C25 Fe1 129.8(3) . . ?
C27 C26 C31 118.2(4) . . ?
C27 C26 C25 121.5(3) . . ?
C31 C26 C25 120.3(3) . . ?
C26 C27 C28 120.5(4) . . ?
C26 C27 H27A 119.7 . . ?
C28 C27 H27A 119.7 . . ?
C29 C28 C27 120.4(4) . . ?
C29 C28 H28A 119.8 . . ?
C27 C28 H28A 119.8 . . ?
C30 C29 C28 120.0(4) . . ?
C30 C29 H29A 120.0 . . ?
C28 C29 H29A 120.0 . . ?
C29 C30 C31 119.9(4) . . ?
C29 C30 H30A 120.1 . . ?
C31 C30 H30A 120.1 . . ?
C30 C31 C26 121.0(4) . . ?
C30 C31 H31A 119.5 . . ?
C26 C31 H31A 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 Fe1 C1 C2 37.1(3) . . . . ?
C25 Fe1 C1 C2 131.0(2) . . . . ?
C3 Fe1 C1 C2 -38.3(2) . . . . ?
C4 Fe1 C1 C2 -81.3(3) . . . . ?
C5 Fe1 C1 C2 -119.5(3) . . . . ?
P1 Fe1 C1 C2 -163.6(2) . . . . ?
C11 Fe1 C1 C5 156.7(3) . . . . ?
C25 Fe1 C1 C5 -109.5(2) . . . . ?
C3 Fe1 C1 C5 81.3(3) . . . . ?
C4 Fe1 C1 C5 38.2(2) . . . . ?
C2 Fe1 C1 C5 119.5(3) . . . . ?
P1 Fe1 C1 C5 -44.1(3) . . . . ?
C11 Fe1 C1 C6 -84.0(4) . . . . ?
C25 Fe1 C1 C6 9.9(4) . . . . ?
C3 Fe1 C1 C6 -159.4(4) . . . . ?
C4 Fe1 C1 C6 157.5(4) . . . . ?
C2 Fe1 C1 C6 -121.1(5) . . . . ?
C5 Fe1 C1 C6 119.4(5) . . . . ?
P1 Fe1 C1 C6 75.3(4) . . . . ?
C5 C1 C2 C3 0.4(4) . . . . ?
C6 C1 C2 C3 -175.0(4) . . . . ?
Fe1 C1 C2 C3 60.2(3) . . . . ?
C5 C1 C2 C7 175.5(4) . . . . ?
C6 C1 C2 C7 0.1(7) . . . . ?
Fe1 C1 C2 C7 -124.8(4) . . . . ?
C5 C1 C2 Fe1 -59.7(3) . . . . ?
C6 C1 C2 Fe1 124.8(4) . . . . ?
C11 Fe1 C2 C1 -151.7(3) . . . . ?
C25 Fe1 C2 C1 -60.0(3) . . . . ?
C3 Fe1 C2 C1 118.1(3) . . . . ?
C4 Fe1 C2 C1 80.6(3) . . . . ?
C5 Fe1 C2 C1 37.1(2) . . . . ?
P1 Fe1 C2 C1 71.6(7) . . . . ?
C11 Fe1 C2 C3 90.2(3) . . . . ?
C25 Fe1 C2 C3 -178.1(2) . . . . ?
C4 Fe1 C2 C3 -37.5(2) . . . . ?
C5 Fe1 C2 C3 -81.1(3) . . . . ?
C1 Fe1 C2 C3 -118.1(3) . . . . ?
P1 Fe1 C2 C3 -46.5(7) . . . . ?
C11 Fe1 C2 C7 -29.6(5) . . . . ?
C25 Fe1 C2 C7 62.1(5) . . . . ?
C3 Fe1 C2 C7 -119.8(5) . . . . ?
C4 Fe1 C2 C7 -157.3(5) . . . . ?
C5 Fe1 C2 C7 159.1(5) . . . . ?
C1 Fe1 C2 C7 122.1(5) . . . . ?
P1 Fe1 C2 C7 -166.3(4) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C7 C2 C3 C4 -175.2(4) . . . . ?
Fe1 C2 C3 C4 60.8(3) . . . . ?
C1 C2 C3 C8 177.6(4) . . . . ?
C7 C2 C3 C8 2.5(7) . . . . ?
Fe1 C2 C3 C8 -121.5(4) . . . . ?
C1 C2 C3 Fe1 -60.9(3) . . . . ?
C7 C2 C3 Fe1 124.0(4) . . . . ?
C11 Fe1 C3 C4 148.6(2) . . . . ?
C25 Fe1 C3 C4 -113.4(5) . . . . ?
C2 Fe1 C3 C4 -118.2(3) . . . . ?
C5 Fe1 C3 C4 -37.6(2) . . . . ?
C1 Fe1 C3 C4 -80.8(2) . . . . ?
P1 Fe1 C3 C4 50.3(3) . . . . ?
C11 Fe1 C3 C2 -93.2(3) . . . . ?
C25 Fe1 C3 C2 4.9(6) . . . . ?
C4 Fe1 C3 C2 118.2(3) . . . . ?
C5 Fe1 C3 C2 80.6(2) . . . . ?
C1 Fe1 C3 C2 37.5(2) . . . . ?
P1 Fe1 C3 C2 168.50(19) . . . . ?
C11 Fe1 C3 C8 27.2(4) . . . . ?
C25 Fe1 C3 C8 125.2(5) . . . . ?
C4 Fe1 C3 C8 -121.4(5) . . . . ?
C2 Fe1 C3 C8 120.4(5) . . . . ?
C5 Fe1 C3 C8 -159.0(5) . . . . ?
C1 Fe1 C3 C8 157.8(5) . . . . ?
P1 Fe1 C3 C8 -71.1(4) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C8 C3 C4 C5 -177.9(4) . . . . ?
Fe1 C3 C4 C5 60.5(3) . . . . ?
C2 C3 C4 C9 175.7(4) . . . . ?
C8 C3 C4 C9 -2.0(7) . . . . ?
Fe1 C3 C4 C9 -123.5(4) . . . . ?
C2 C3 C4 Fe1 -60.7(3) . . . . ?
C8 C3 C4 Fe1 121.6(4) . . . . ?
C11 Fe1 C4 C3 -40.3(3) . . . . ?
C25 Fe1 C4 C3 147.1(3) . . . . ?
C2 Fe1 C4 C3 38.2(2) . . . . ?
C5 Fe1 C4 C3 118.9(3) . . . . ?
C1 Fe1 C4 C3 81.1(2) . . . . ?
P1 Fe1 C4 C3 -143.7(2) . . . . ?
C11 Fe1 C4 C5 -159.2(2) . . . . ?
C25 Fe1 C4 C5 28.2(3) . . . . ?
C3 Fe1 C4 C5 -118.9(3) . . . . ?
C2 Fe1 C4 C5 -80.7(2) . . . . ?
C1 Fe1 C4 C5 -37.8(2) . . . . ?
P1 Fe1 C4 C5 97.38(19) . . . . ?
C11 Fe1 C4 C9 81.0(4) . . . . ?
C25 Fe1 C4 C9 -91.7(5) . . . . ?
C3 Fe1 C4 C9 121.2(5) . . . . ?
C2 Fe1 C4 C9 159.4(5) . . . . ?
C5 Fe1 C4 C9 -119.9(5) . . . . ?
C1 Fe1 C4 C9 -157.7(5) . . . . ?
P1 Fe1 C4 C9 -22.5(4) . . . . ?
C2 C1 C5 C4 -0.6(4) . . . . ?
C6 C1 C5 C4 174.9(4) . . . . ?
Fe1 C1 C5 C4 -60.4(3) . . . . ?
C2 C1 C5 C10 -172.4(4) . . . . ?
C6 C1 C5 C10 3.1(6) . . . . ?
Fe1 C1 C5 C10 127.8(4) . . . . ?
C2 C1 C5 Fe1 59.8(3) . . . . ?
C6 C1 C5 Fe1 -124.7(4) . . . . ?
C3 C4 C5 C1 0.5(4) . . . . ?
C9 C4 C5 C1 -175.5(4) . . . . ?
Fe1 C4 C5 C1 60.9(3) . . . . ?
C3 C4 C5 C10 172.2(4) . . . . ?
C9 C4 C5 C10 -3.8(6) . . . . ?
Fe1 C4 C5 C10 -127.4(4) . . . . ?
C3 C4 C5 Fe1 -60.3(3) . . . . ?
C9 C4 C5 Fe1 123.6(4) . . . . ?
C11 Fe1 C5 C1 -62.7(6) . . . . ?
C25 Fe1 C5 C1 78.9(2) . . . . ?
C3 Fe1 C5 C1 -80.7(2) . . . . ?
C4 Fe1 C5 C1 -117.9(3) . . . . ?
C2 Fe1 C5 C1 -36.8(2) . . . . ?
P1 Fe1 C5 C1 150.1(2) . . . . ?
C11 Fe1 C5 C4 55.2(5) . . . . ?
C25 Fe1 C5 C4 -163.3(2) . . . . ?
C3 Fe1 C5 C4 37.2(2) . . . . ?
C2 Fe1 C5 C4 81.0(2) . . . . ?
C1 Fe1 C5 C4 117.9(3) . . . . ?
P1 Fe1 C5 C4 -92.04(19) . . . . ?
C11 Fe1 C5 C10 176.6(5) . . . . ?
C25 Fe1 C5 C10 -41.8(4) . . . . ?
C3 Fe1 C5 C10 158.6(4) . . . . ?
C4 Fe1 C5 C10 121.5(5) . . . . ?
C2 Fe1 C5 C10 -157.5(5) . . . . ?
C1 Fe1 C5 C10 -120.7(5) . . . . ?
P1 Fe1 C5 C10 29.4(4) . . . . ?
C25 Fe1 C11 O1 -111(7) . . . . ?
C3 Fe1 C11 O1 49(7) . . . . ?
C4 Fe1 C11 O1 73(7) . . . . ?
C2 Fe1 C11 O1 9(7) . . . . ?
C5 Fe1 C11 O1 33(7) . . . . ?
C1 Fe1 C11 O1 -13(7) . . . . ?
P1 Fe1 C11 O1 -179(100) . . . . ?
C11 Fe1 P1 C24 85.3(2) . . . . ?
C25 Fe1 P1 C24 -2.10(18) . . . . ?
C3 Fe1 P1 C24 -176.1(2) . . . . ?
C4 Fe1 P1 C24 -146.30(19) . . . . ?
C2 Fe1 P1 C24 -137.9(6) . . . . ?
C5 Fe1 P1 C24 -105.55(18) . . . . ?
C1 Fe1 P1 C24 -78.6(2) . . . . ?
C11 Fe1 P1 C18 -28.7(2) . . . . ?
C25 Fe1 P1 C18 -116.1(2) . . . . ?
C3 Fe1 P1 C18 69.9(2) . . . . ?
C4 Fe1 P1 C18 99.7(2) . . . . ?
C2 Fe1 P1 C18 108.1(6) . . . . ?
C5 Fe1 P1 C18 140.44(19) . . . . ?
C1 Fe1 P1 C18 167.4(2) . . . . ?
C11 Fe1 P1 C12 -165.4(2) . . . . ?
C25 Fe1 P1 C12 107.1(2) . . . . ?
C3 Fe1 P1 C12 -66.9(2) . . . . ?
C4 Fe1 P1 C12 -37.1(2) . . . . ?
C2 Fe1 P1 C12 -28.7(6) . . . . ?
C5 Fe1 P1 C12 3.7(2) . . . . ?
C1 Fe1 P1 C12 30.7(2) . . . . ?
C24 P1 C12 C13 22.0(4) . . . . ?
C18 P1 C12 C13 140.0(3) . . . . ?
Fe1 P1 C12 C13 -76.7(3) . . . . ?
C24 P1 C12 C17 -156.4(3) . . . . ?
C18 P1 C12 C17 -38.4(4) . . . . ?
Fe1 P1 C12 C17 104.9(3) . . . . ?
C17 C12 C13 C14 1.5(6) . . . . ?
P1 C12 C13 C14 -176.9(3) . . . . ?
C12 C13 C14 C15 -1.3(6) . . . . ?
C13 C14 C15 C16 0.0(6) . . . . ?
C14 C15 C16 C17 1.0(6) . . . . ?
C15 C16 C17 C12 -0.8(6) . . . . ?
C13 C12 C17 C16 -0.5(6) . . . . ?
P1 C12 C17 C16 177.9(3) . . . . ?
C24 P1 C18 C23 -128.7(3) . . . . ?
C12 P1 C18 C23 116.9(3) . . . . ?
Fe1 P1 C18 C23 -29.3(4) . . . . ?
C24 P1 C18 C19 51.2(4) . . . . ?
C12 P1 C18 C19 -63.1(4) . . . . ?
Fe1 P1 C18 C19 150.6(3) . . . . ?
C23 C18 C19 C20 0.0(6) . . . . ?
P1 C18 C19 C20 -179.9(3) . . . . ?
C18 C19 C20 C21 -0.5(6) . . . . ?
C19 C20 C21 C22 0.4(7) . . . . ?
C20 C21 C22 C23 0.1(7) . . . . ?
C21 C22 C23 C18 -0.5(7) . . . . ?
C19 C18 C23 C22 0.5(6) . . . . ?
P1 C18 C23 C22 -179.6(3) . . . . ?
C18 P1 C24 C25 125.0(3) . . . . ?
C12 P1 C24 C25 -124.9(3) . . . . ?
Fe1 P1 C24 C25 2.9(3) . . . . ?
P1 C24 C25 C26 -179.6(3) . . . . ?
P1 C24 C25 Fe1 -3.4(3) . . . . ?
C11 Fe1 C25 C24 -91.3(3) . . . . ?
C3 Fe1 C25 C24 169.7(4) . . . . ?
C4 Fe1 C25 C24 82.8(4) . . . . ?
C2 Fe1 C25 C24 173.3(3) . . . . ?
C5 Fe1 C25 C24 101.2(3) . . . . ?
C1 Fe1 C25 C24 139.9(3) . . . . ?
P1 Fe1 C25 C24 2.9(3) . . . . ?
C11 Fe1 C25 C26 84.5(4) . . . . ?
C3 Fe1 C25 C26 -14.4(7) . . . . ?
C4 Fe1 C25 C26 -101.4(4) . . . . ?
C2 Fe1 C25 C26 -10.8(4) . . . . ?
C5 Fe1 C25 C26 -82.9(4) . . . . ?
C1 Fe1 C25 C26 -44.2(4) . . . . ?
P1 Fe1 C25 C26 178.7(4) . . . . ?
C24 C25 C26 C27 -52.8(6) . . . . ?
Fe1 C25 C26 C27 131.9(4) . . . . ?
C24 C25 C26 C31 126.6(4) . . . . ?
Fe1 C25 C26 C31 -48.7(5) . . . . ?
C31 C26 C27 C28 1.1(6) . . . . ?
C25 C26 C27 C28 -179.4(4) . . . . ?
C26 C27 C28 C29 -1.9(7) . . . . ?
C27 C28 C29 C30 0.6(7) . . . . ?
C28 C29 C30 C31 1.5(7) . . . . ?
C29 C30 C31 C26 -2.4(7) . . . . ?
C27 C26 C31 C30 1.0(6) . . . . ?
C25 C26 C31 C30 -178.4(4) . . . . ?

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

data_KSY-156
_database_code_depnum_ccdc_archive 'CCDC 1441672'
_audit_update_record             
;
2015-12-10 deposited with the CCDC.
2016-01-14 downloaded from the CCDC.
;


# CHEMICAL DATA
_chemical_formula_moiety         'C35 H36 Fe O P2'
_chemical_formula_sum            'C35 H36 Fe O P2'
_chemical_formula_weight         590.43

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'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

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

_cell_length_a                   10.82650(10)
_cell_length_b                   11.9861(0)
_cell_length_c                   13.0692(4)
_cell_angle_alpha                81.455(7)
_cell_angle_beta                 88.558(7)
_cell_angle_gamma                63.176(4)
_cell_volume                     1494.99(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    3770
_cell_measurement_theta_min      2.1103
_cell_measurement_theta_max      27.4778

_exptl_crystal_preparation       
'mounted on the CryoLoop with Palaton oil and placed in N2 stream at 200(2) K'
_exptl_crystal_description       Prism
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             620
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8076
_exptl_absorpt_correction_T_max  0.8317
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_special_details           ?


# EXPERIMENTAL DATA
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_method       'ω and φ'
_diffrn_measurement_device       'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_device_details 'AFC7: Eulerian 3-circle'
_diffrn_detector_area_resol_mean 7.32
_diffrn_ambient_temperature      200(2)
_diffrn_source_power             7.5000
_diffrn_source_voltage           50.0000
_diffrn_source_current           150.0000

_diffrn_reflns_number            16586
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_min         2.69
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.982

_diffrn_measurement_details      
;
scan:
	Number of images: 600
	           Slice: -80.0000 - 100.0000
	     Image width: 0.3000
	        Exp time: 5.0000
	   Rotation axis: Phi
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 0.0000
	             XTD: 55.4107
	          2theta: 25.0389
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 0.0000
	             XTD: 55.4107
	          2theta: 25.0389
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 90.0000
	             XTD: 55.4107
	          2theta: 25.0389
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 180.0000
	             XTD: 55.4107
	          2theta: 25.0389
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 270.0000
	             XTD: 55.4107
	          2theta: 25.0389
scan:
	Number of images: 197
	           Slice: -15.0000 - 44.1000
	     Image width: 0.3000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 55.4107
	          2theta: 25.0389
scan:
	Number of images: 197
	           Slice: -15.0000 - 44.1000
	     Image width: 0.3000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 55.4107
	          2theta: 25.0389
scan:
	Number of images: 197
	           Slice: -15.0000 - 44.1000
	     Image width: 0.3000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 55.4107
	          2theta: 25.0389
scan:
	Number of images: 197
	           Slice: -15.0000 - 44.1000
	     Image width: 0.3000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 55.4107
	          2theta: 25.0389

;



# REFINEMENT DATA
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_reflns_number_total             6571
_reflns_number_gt                6131
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0492P)²+0.5557P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6571
_refine_ls_number_parameters     367
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0919
_refine_ls_wR_factor_gt          0.0890
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_refine_diff_density_max         0.316
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.052

_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_cell_refinement       'CrystalClear (Rigaku, 2001)'
_computing_data_reduction        'CrystalClear (Rigaku, 2001)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97



# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.25916(2) 0.099859(19) 0.737799(16) 0.02216(7) Uani 1 1 d . A .
C1 C 0.46376(16) -0.04209(15) 0.72963(13) 0.0296(3) Uani 1 1 d . . .
C2 C 0.36920(17) -0.08874(15) 0.70610(13) 0.0293(3) Uani 1 1 d . . .
C3 C 0.28872(17) -0.01117(16) 0.61512(13) 0.0313(3) Uani 1 1 d . . .
C4 C 0.33241(17) 0.08342(16) 0.58265(12) 0.0315(3) Uani 1 1 d . . .
C5 C 0.44094(17) 0.06422(16) 0.65347(13) 0.0309(3) Uani 1 1 d . . .
C6 C 0.57634(18) -0.10368(18) 0.81383(16) 0.0419(4) Uani 1 1 d . . .
H6A H 0.6532 -0.1779 0.7920 0.063 Uiso 1 1 calc R . .
H6B H 0.5397 -0.1300 0.8771 0.063 Uiso 1 1 calc R . .
H6C H 0.6096 -0.0433 0.8273 0.063 Uiso 1 1 calc R . .
C7 C 0.3687(2) -0.20822(17) 0.75911(17) 0.0426(4) Uani 1 1 d . . .
H7A H 0.2765 -0.2028 0.7500 0.064 Uiso 1 1 calc R . .
H7B H 0.3922 -0.2198 0.8331 0.064 Uiso 1 1 calc R . .
H7C H 0.4373 -0.2802 0.7288 0.064 Uiso 1 1 calc R . .
C8 C 0.1885(2) -0.0373(2) 0.55738(16) 0.0453(5) Uani 1 1 d . . .
H8A H 0.1217 0.0412 0.5155 0.068 Uiso 1 1 calc R . .
H8B H 0.1390 -0.0704 0.6070 0.068 Uiso 1 1 calc R . .
H8C H 0.2393 -0.0999 0.5120 0.068 Uiso 1 1 calc R . .
C9 C 0.2905(2) 0.1781(2) 0.48530(14) 0.0464(5) Uani 1 1 d . . .
H9A H 0.3697 0.1577 0.4408 0.070 Uiso 1 1 calc R . .
H9B H 0.2602 0.2630 0.5028 0.070 Uiso 1 1 calc R . .
H9C H 0.2143 0.1755 0.4486 0.070 Uiso 1 1 calc R . .
C10 C 0.5273(2) 0.1333(2) 0.63666(17) 0.0455(5) Uani 1 1 d . . .
H10A H 0.5910 0.1092 0.6970 0.068 Uiso 1 1 calc R . .
H10B H 0.4669 0.2247 0.6272 0.068 Uiso 1 1 calc R . .
H10C H 0.5807 0.1112 0.5747 0.068 Uiso 1 1 calc R . .
C11 C 0.27488(16) 0.08220(14) 0.87116(13) 0.0283(3) Uani 1 1 d . . .
O1 O 0.28582(15) 0.06651(13) 0.96113(9) 0.0430(3) Uani 1 1 d . . .
P1 P 0.04282(4) 0.14091(4) 0.75671(3) 0.02634(10) Uani 1 1 d . . .
H1P H -0.013(2) 0.201(2) 0.8380(16) 0.042(6) Uiso 1 1 d . . .
C12 C -0.0952(10) 0.2341(9) 0.6499(7) 0.0301(13) Uani 0.50 1 d P A 1
C13 C -0.0607(8) 0.2747(11) 0.5539(8) 0.0409(13) Uani 0.50 1 d P A 1
H13A H 0.0340 0.2499 0.5399 0.049 Uiso 0.50 1 calc PR A 1
C14 C -0.1623(11) 0.3510(9) 0.4779(6) 0.0600(17) Uani 0.50 1 d P A 1
H14A H -0.1382 0.3780 0.4117 0.072 Uiso 0.50 1 calc PR A 1
C15 C -0.2979(9) 0.3870(7) 0.4995(7) 0.074(2) Uani 0.50 1 d P A 1
H15A H -0.3682 0.4385 0.4473 0.089 Uiso 0.50 1 calc PR A 1
C16 C -0.3347(9) 0.3504(8) 0.5953(8) 0.071(2) Uani 0.50 1 d P A 1
H16A H -0.4297 0.3783 0.6093 0.085 Uiso 0.50 1 calc PR A 1
C17 C -0.2334(11) 0.2728(8) 0.6713(6) 0.0456(16) Uani 0.50 1 d P A 1
H17A H -0.2582 0.2463 0.7374 0.055 Uiso 0.50 1 calc PR A 1
C18 C 0.01171(16) 0.00258(15) 0.79440(12) 0.0280(3) Uani 1 1 d . A .
C19 C -0.05977(19) -0.03424(18) 0.73115(14) 0.0365(4) Uani 1 1 d . . .
H19A H -0.1017 0.0173 0.6670 0.044 Uiso 1 1 calc R A .
C20 C -0.0707(2) -0.1453(2) 0.76049(16) 0.0438(4) Uani 1 1 d . A .
H20A H -0.1182 -0.1701 0.7156 0.053 Uiso 1 1 calc R . .
C21 C -0.0135(2) -0.21991(19) 0.85396(16) 0.0438(4) Uani 1 1 d . . .
H21A H -0.0216 -0.2957 0.8739 0.053 Uiso 1 1 calc R A .
C22 C 0.0563(2) -0.18344(18) 0.91887(15) 0.0404(4) Uani 1 1 d . A .
H22A H 0.0954 -0.2341 0.9839 0.048 Uiso 1 1 calc R . .
C23 C 0.06940(18) -0.07345(17) 0.88954(13) 0.0337(4) Uani 1 1 d . . .
H23A H 0.1179 -0.0495 0.9344 0.040 Uiso 1 1 calc R A .
P2 P 0.21147(4) 0.31002(4) 0.72090(3) 0.02742(10) Uani 1 1 d . . .
C24 C 0.32582(18) 0.33327(15) 0.80918(13) 0.0308(3) Uani 1 1 d . A .
C25 C 0.44508(19) 0.23679(17) 0.86227(15) 0.0363(4) Uani 1 1 d . . .
H25A H 0.4639 0.1513 0.8624 0.044 Uiso 1 1 calc R A .
C26 C 0.5370(2) 0.2621(2) 0.91489(16) 0.0436(4) Uani 1 1 d . A .
H26A H 0.6181 0.1943 0.9495 0.052 Uiso 1 1 calc R . .
C27 C 0.5114(2) 0.3851(2) 0.91722(17) 0.0498(5) Uani 1 1 d . . .
H27A H 0.5748 0.4028 0.9524 0.060 Uiso 1 1 calc R A .
C28 C 0.3916(3) 0.4829(2) 0.86743(18) 0.0521(5) Uani 1 1 d . A .
H28A H 0.3718 0.5681 0.8702 0.063 Uiso 1 1 calc R . .
C29 C 0.3004(2) 0.45817(17) 0.81375(15) 0.0398(4) Uani 1 1 d . . .
H29A H 0.2196 0.5266 0.7795 0.048 Uiso 1 1 calc R A .
C30 C 0.04406(17) 0.40837(14) 0.77467(13) 0.0314(3) Uani 1 1 d . A .
C31 C 0.02053(19) 0.40167(16) 0.88060(14) 0.0358(4) Uani 1 1 d . . .
H31A H 0.0947 0.3476 0.9292 0.043 Uiso 1 1 calc R A .
C32 C -0.1100(2) 0.47320(17) 0.91568(16) 0.0438(5) Uani 1 1 d . A .
H32A H -0.1241 0.4682 0.9879 0.053 Uiso 1 1 calc R . .
C33 C -0.2192(2) 0.55133(18) 0.84631(19) 0.0521(6) Uani 1 1 d . . .
H33A H -0.3089 0.5981 0.8704 0.063 Uiso 1 1 calc R A .
C34 C -0.1974(2) 0.56126(19) 0.74164(19) 0.0553(6) Uani 1 1 d . A .
H34A H -0.2721 0.6162 0.6937 0.066 Uiso 1 1 calc R . .
C35 C -0.0667(2) 0.49126(17) 0.70583(16) 0.0425(4) Uani 1 1 d . . .
H35A H -0.0527 0.5000 0.6336 0.051 Uiso 1 1 calc R A .
C12B C -0.0958(9) 0.2485(9) 0.6691(7) 0.0301(13) Uani 0.50 1 d PG A 2
C13B C -0.0667(7) 0.2936(10) 0.5720(7) 0.0409(13) Uani 0.50 1 d PG A 2
H13B H 0.0265 0.2635 0.5521 0.049 Uiso 0.50 1 calc PR A 2
C14B C -0.1741(9) 0.3827(8) 0.5039(5) 0.0600(17) Uani 0.50 1 d PG A 2
H14B H -0.1542 0.4135 0.4375 0.072 Uiso 0.50 1 calc PR A 2
C15B C -0.3105(8) 0.4268(6) 0.5330(5) 0.074(2) Uani 0.50 1 d PG A 2
H15B H -0.3839 0.4877 0.4865 0.089 Uiso 0.50 1 calc PR A 2
C16B C -0.3395(7) 0.3817(7) 0.6302(6) 0.071(2) Uani 0.50 1 d PG A 2
H16B H -0.4328 0.4119 0.6501 0.085 Uiso 0.50 1 calc PR A 2
C17B C -0.2322(10) 0.2926(8) 0.6982(5) 0.0456(16) Uani 0.50 1 d PG A 2
H17B H -0.2520 0.2618 0.7646 0.055 Uiso 0.50 1 calc PR A 2




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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C11 1.7275(16) . ?
Fe1 C1 2.1103(15) . ?
Fe1 C2 2.1270(15) . ?
Fe1 C5 2.1313(16) . ?
Fe1 C3 2.1606(16) . ?
Fe1 C4 2.1624(16) . ?
Fe1 P1 2.1808(4) . ?
Fe1 P2 2.3081(4) . ?
C1 C5 1.424(2) . ?
C1 C2 1.428(2) . ?
C1 C6 1.502(2) . ?
C2 C3 1.425(2) . ?
C2 C7 1.497(2) . ?
C3 C4 1.421(2) . ?
C3 C8 1.505(2) . ?
C4 C5 1.428(2) . ?
C4 C9 1.499(2) . ?
C5 C10 1.497(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 O1 1.163(2) . ?
P1 C12B 1.768(6) . ?
P1 C18 1.8325(17) . ?
P1 C12 1.888(7) . ?
P1 H1P 1.35(2) . ?
C12 C13 1.383(6) . ?
C12 C17 1.387(6) . ?
C13 C14 1.382(6) . ?
C13 H13A 0.9500 . ?
C14 C15 1.365(9) . ?
C14 H14A 0.9500 . ?
C15 C16 1.374(10) . ?
C15 H15A 0.9500 . ?
C16 C17 1.384(7) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 C19 1.388(2) . ?
C18 C23 1.398(2) . ?
C19 C20 1.386(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.374(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.386(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.386(3) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
P2 C24 1.8494(18) . ?
P2 C30 1.8500(17) . ?
C24 C25 1.395(2) . ?
C24 C29 1.405(2) . ?
C25 C26 1.388(3) . ?
C25 H25A 0.9500 . ?
C26 C27 1.377(3) . ?
C26 H26A 0.9500 . ?
C27 C28 1.387(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.384(3) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C30 C35 1.396(2) . ?
C30 C31 1.398(2) . ?
C31 C32 1.391(3) . ?
C31 H31A 0.9500 . ?
C32 C33 1.378(3) . ?
C32 H32A 0.9500 . ?
C33 C34 1.379(3) . ?
C33 H33A 0.9500 . ?
C34 C35 1.392(3) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C12B C13B 1.3900 . ?
C12B C17B 1.3900 . ?
C13B C14B 1.3900 . ?
C13B H13B 0.9500 . ?
C14B C15B 1.3900 . ?
C14B H14B 0.9500 . ?
C15B C16B 1.3900 . ?
C15B H15B 0.9500 . ?
C16B C17B 1.3900 . ?
C16B H16B 0.9500 . ?
C17B H17B 0.9500 . ?

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
C11 Fe1 C1 92.07(7) . . ?
C11 Fe1 C2 103.38(7) . . ?
C1 Fe1 C2 39.38(6) . . ?
C11 Fe1 C5 117.69(7) . . ?
C1 Fe1 C5 39.22(6) . . ?
C2 Fe1 C5 65.60(6) . . ?
C11 Fe1 C3 140.45(7) . . ?
C1 Fe1 C3 65.31(6) . . ?
C2 Fe1 C3 38.81(6) . . ?
C5 Fe1 C3 64.90(6) . . ?
C11 Fe1 C4 155.88(7) . . ?
C1 Fe1 C4 65.35(7) . . ?
C2 Fe1 C4 65.06(6) . . ?
C5 Fe1 C4 38.83(7) . . ?
C3 Fe1 C4 38.39(7) . . ?
C11 Fe1 P1 86.84(6) . . ?
C1 Fe1 P1 145.92(5) . . ?
C2 Fe1 P1 107.99(5) . . ?
C5 Fe1 P1 155.30(5) . . ?
C3 Fe1 P1 94.78(5) . . ?
C4 Fe1 P1 116.48(5) . . ?
C11 Fe1 P2 91.84(5) . . ?
C1 Fe1 P2 120.70(5) . . ?
C2 Fe1 P2 154.18(5) . . ?
C5 Fe1 P2 88.92(5) . . ?
C3 Fe1 P2 127.37(5) . . ?
C4 Fe1 P2 92.77(5) . . ?
P1 Fe1 P2 93.379(17) . . ?
C5 C1 C2 107.99(14) . . ?
C5 C1 C6 126.57(16) . . ?
C2 C1 C6 125.17(16) . . ?
C5 C1 Fe1 71.18(9) . . ?
C2 C1 Fe1 70.94(9) . . ?
C6 C1 Fe1 128.12(12) . . ?
C3 C2 C1 107.79(15) . . ?
C3 C2 C7 126.08(16) . . ?
C1 C2 C7 125.63(16) . . ?
C3 C2 Fe1 71.87(9) . . ?
C1 C2 Fe1 69.68(9) . . ?
C7 C2 Fe1 130.20(12) . . ?
C4 C3 C2 108.29(15) . . ?
C4 C3 C8 126.62(17) . . ?
C2 C3 C8 124.66(17) . . ?
C4 C3 Fe1 70.88(9) . . ?
C2 C3 Fe1 69.32(9) . . ?
C8 C3 Fe1 131.35(12) . . ?
C3 C4 C5 107.89(15) . . ?
C3 C4 C9 128.48(17) . . ?
C5 C4 C9 123.19(17) . . ?
C3 C4 Fe1 70.74(9) . . ?
C5 C4 Fe1 69.41(9) . . ?
C9 C4 Fe1 131.22(13) . . ?
C1 C5 C4 108.04(15) . . ?
C1 C5 C10 127.64(17) . . ?
C4 C5 C10 123.62(17) . . ?
C1 C5 Fe1 69.60(9) . . ?
C4 C5 Fe1 71.76(9) . . ?
C10 C5 Fe1 131.77(12) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O1 C11 Fe1 177.85(15) . . ?
C12B P1 C18 106.2(4) . . ?
C12B P1 C12 9.4(6) . . ?
C18 P1 C12 101.2(4) . . ?
C12B P1 Fe1 124.6(4) . . ?
C18 P1 Fe1 115.44(5) . . ?
C12 P1 Fe1 122.4(4) . . ?
C12B P1 H1P 93.8(9) . . ?
C18 P1 H1P 98.3(9) . . ?
C12 P1 H1P 102.6(9) . . ?
Fe1 P1 H1P 113.5(9) . . ?
C13 C12 C17 119.8(4) . . ?
C13 C12 P1 120.4(6) . . ?
C17 C12 P1 119.5(7) . . ?
C14 C13 C12 120.7(5) . . ?
C14 C13 H13A 119.6 . . ?
C12 C13 H13A 119.6 . . ?
C15 C14 C13 118.9(5) . . ?
C15 C14 H14A 120.5 . . ?
C13 C14 H14A 120.5 . . ?
C14 C15 C16 121.3(5) . . ?
C14 C15 H15A 119.3 . . ?
C16 C15 H15A 119.3 . . ?
C15 C16 C17 120.1(5) . . ?
C15 C16 H16A 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C16 C17 C12 119.2(5) . . ?
C16 C17 H17A 120.4 . . ?
C12 C17 H17A 120.4 . . ?
C19 C18 C23 118.36(16) . . ?
C19 C18 P1 123.41(13) . . ?
C23 C18 P1 118.14(13) . . ?
C20 C19 C18 120.76(17) . . ?
C20 C19 H19A 119.6 . . ?
C18 C19 H19A 119.6 . . ?
C21 C20 C19 120.64(18) . . ?
C21 C20 H20A 119.7 . . ?
C19 C20 H20A 119.7 . . ?
C20 C21 C22 119.35(18) . . ?
C20 C21 H21A 120.3 . . ?
C22 C21 H21A 120.3 . . ?
C23 C22 C21 120.41(17) . . ?
C23 C22 H22A 119.8 . . ?
C21 C22 H22A 119.8 . . ?
C22 C23 C18 120.46(17) . . ?
C22 C23 H23A 119.8 . . ?
C18 C23 H23A 119.8 . . ?
C24 P2 C30 97.96(8) . . ?
C24 P2 Fe1 111.31(5) . . ?
C30 P2 Fe1 112.59(5) . . ?
C25 C24 C29 116.93(16) . . ?
C25 C24 P2 125.09(13) . . ?
C29 C24 P2 117.52(14) . . ?
C26 C25 C24 121.86(17) . . ?
C26 C25 H25A 119.1 . . ?
C24 C25 H25A 119.1 . . ?
C27 C26 C25 120.34(19) . . ?
C27 C26 H26A 119.8 . . ?
C25 C26 H26A 119.8 . . ?
C26 C27 C28 118.95(19) . . ?
C26 C27 H27A 120.5 . . ?
C28 C27 H27A 120.5 . . ?
C29 C28 C27 120.93(18) . . ?
C29 C28 H28A 119.5 . . ?
C27 C28 H28A 119.5 . . ?
C28 C29 C24 120.95(18) . . ?
C28 C29 H29A 119.5 . . ?
C24 C29 H29A 119.5 . . ?
C35 C30 C31 117.85(16) . . ?
C35 C30 P2 118.39(14) . . ?
C31 C30 P2 123.73(13) . . ?
C32 C31 C30 120.85(17) . . ?
C32 C31 H31A 119.6 . . ?
C30 C31 H31A 119.6 . . ?
C33 C32 C31 120.42(19) . . ?
C33 C32 H32A 119.8 . . ?
C31 C32 H32A 119.8 . . ?
C32 C33 C34 119.58(18) . . ?
C32 C33 H33A 120.2 . . ?
C34 C33 H33A 120.2 . . ?
C33 C34 C35 120.40(19) . . ?
C33 C34 H34A 119.8 . . ?
C35 C34 H34A 119.8 . . ?
C34 C35 C30 120.84(19) . . ?
C34 C35 H35A 119.6 . . ?
C30 C35 H35A 119.6 . . ?
C13B C12B C17B 120.0 . . ?
C13B C12B P1 119.2(6) . . ?
C17B C12B P1 120.7(6) . . ?
C14B C13B C12B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C13B C14B C15B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C14B C15B C16B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C17B C16B C15B 120.0 . . ?
C17B C16B H16B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C16B C17B C12B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C12B C17B H17B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 Fe1 C1 C5 -133.71(11) . . . . ?
C2 Fe1 C1 C5 117.58(14) . . . . ?
C3 Fe1 C1 C5 79.92(11) . . . . ?
C4 Fe1 C1 C5 37.50(10) . . . . ?
P1 Fe1 C1 C5 138.87(9) . . . . ?
P2 Fe1 C1 C5 -40.34(11) . . . . ?
C11 Fe1 C1 C2 108.71(11) . . . . ?
C5 Fe1 C1 C2 -117.58(14) . . . . ?
C3 Fe1 C1 C2 -37.66(10) . . . . ?
C4 Fe1 C1 C2 -80.08(11) . . . . ?
P1 Fe1 C1 C2 21.29(15) . . . . ?
P2 Fe1 C1 C2 -157.92(8) . . . . ?
C11 Fe1 C1 C6 -11.52(17) . . . . ?
C2 Fe1 C1 C6 -120.2(2) . . . . ?
C5 Fe1 C1 C6 122.2(2) . . . . ?
C3 Fe1 C1 C6 -157.89(18) . . . . ?
C4 Fe1 C1 C6 159.69(18) . . . . ?
P1 Fe1 C1 C6 -98.95(17) . . . . ?
P2 Fe1 C1 C6 81.84(16) . . . . ?
C5 C1 C2 C3 0.24(18) . . . . ?
C6 C1 C2 C3 -174.12(16) . . . . ?
Fe1 C1 C2 C3 62.14(11) . . . . ?
C5 C1 C2 C7 172.54(15) . . . . ?
C6 C1 C2 C7 -1.8(3) . . . . ?
Fe1 C1 C2 C7 -125.55(17) . . . . ?
C5 C1 C2 Fe1 -61.90(11) . . . . ?
C6 C1 C2 Fe1 123.74(17) . . . . ?
C11 Fe1 C2 C3 165.71(10) . . . . ?
C1 Fe1 C2 C3 -117.65(14) . . . . ?
C5 Fe1 C2 C3 -79.68(11) . . . . ?
C4 Fe1 C2 C3 -36.77(10) . . . . ?
P1 Fe1 C2 C3 74.70(10) . . . . ?
P2 Fe1 C2 C3 -69.74(15) . . . . ?
C11 Fe1 C2 C1 -76.64(11) . . . . ?
C5 Fe1 C2 C1 37.98(10) . . . . ?
C3 Fe1 C2 C1 117.65(14) . . . . ?
C4 Fe1 C2 C1 80.89(11) . . . . ?
P1 Fe1 C2 C1 -167.65(9) . . . . ?
P2 Fe1 C2 C1 47.91(16) . . . . ?
C11 Fe1 C2 C7 43.39(18) . . . . ?
C1 Fe1 C2 C7 120.0(2) . . . . ?
C5 Fe1 C2 C7 158.01(19) . . . . ?
C3 Fe1 C2 C7 -122.3(2) . . . . ?
C4 Fe1 C2 C7 -159.08(19) . . . . ?
P1 Fe1 C2 C7 -47.62(18) . . . . ?
P2 Fe1 C2 C7 167.94(12) . . . . ?
C1 C2 C3 C4 -0.31(18) . . . . ?
C7 C2 C3 C4 -172.57(15) . . . . ?
Fe1 C2 C3 C4 60.43(11) . . . . ?
C1 C2 C3 C8 172.58(16) . . . . ?
C7 C2 C3 C8 0.3(3) . . . . ?
Fe1 C2 C3 C8 -126.69(17) . . . . ?
C1 C2 C3 Fe1 -60.73(11) . . . . ?
C7 C2 C3 Fe1 127.00(17) . . . . ?
C11 Fe1 C3 C4 -141.23(12) . . . . ?
C1 Fe1 C3 C4 -80.86(11) . . . . ?
C2 Fe1 C3 C4 -119.07(14) . . . . ?
C5 Fe1 C3 C4 -37.43(10) . . . . ?
P1 Fe1 C3 C4 127.94(9) . . . . ?
P2 Fe1 C3 C4 29.99(12) . . . . ?
C11 Fe1 C3 C2 -22.16(16) . . . . ?
C1 Fe1 C3 C2 38.21(10) . . . . ?
C5 Fe1 C3 C2 81.64(10) . . . . ?
C4 Fe1 C3 C2 119.07(14) . . . . ?
P1 Fe1 C3 C2 -112.99(9) . . . . ?
P2 Fe1 C3 C2 149.06(8) . . . . ?
C11 Fe1 C3 C8 96.4(2) . . . . ?
C1 Fe1 C3 C8 156.7(2) . . . . ?
C2 Fe1 C3 C8 118.5(2) . . . . ?
C5 Fe1 C3 C8 -159.8(2) . . . . ?
C4 Fe1 C3 C8 -122.4(2) . . . . ?
P1 Fe1 C3 C8 5.54(18) . . . . ?
P2 Fe1 C3 C8 -92.42(18) . . . . ?
C2 C3 C4 C5 0.26(18) . . . . ?
C8 C3 C4 C5 -172.45(16) . . . . ?
Fe1 C3 C4 C5 59.71(11) . . . . ?
C2 C3 C4 C9 172.68(17) . . . . ?
C8 C3 C4 C9 0.0(3) . . . . ?
Fe1 C3 C4 C9 -127.87(18) . . . . ?
C2 C3 C4 Fe1 -59.45(11) . . . . ?
C8 C3 C4 Fe1 127.84(17) . . . . ?
C11 Fe1 C4 C3 102.68(19) . . . . ?
C1 Fe1 C4 C3 80.74(11) . . . . ?
C2 Fe1 C4 C3 37.16(10) . . . . ?
C5 Fe1 C4 C3 118.61(14) . . . . ?
P1 Fe1 C4 C3 -61.40(10) . . . . ?
P2 Fe1 C4 C3 -156.57(9) . . . . ?
C11 Fe1 C4 C5 -15.9(2) . . . . ?
C1 Fe1 C4 C5 -37.87(10) . . . . ?
C2 Fe1 C4 C5 -81.45(10) . . . . ?
C3 Fe1 C4 C5 -118.61(14) . . . . ?
P1 Fe1 C4 C5 179.99(8) . . . . ?
P2 Fe1 C4 C5 84.82(9) . . . . ?
C11 Fe1 C4 C9 -132.6(2) . . . . ?
C1 Fe1 C4 C9 -154.5(2) . . . . ?
C2 Fe1 C4 C9 161.9(2) . . . . ?
C5 Fe1 C4 C9 -116.6(2) . . . . ?
C3 Fe1 C4 C9 124.8(2) . . . . ?
P1 Fe1 C4 C9 63.36(19) . . . . ?
P2 Fe1 C4 C9 -31.81(18) . . . . ?
C2 C1 C5 C4 -0.08(18) . . . . ?
C6 C1 C5 C4 174.18(16) . . . . ?
Fe1 C1 C5 C4 -61.82(11) . . . . ?
C2 C1 C5 C10 -170.62(17) . . . . ?
C6 C1 C5 C10 3.6(3) . . . . ?
Fe1 C1 C5 C10 127.63(18) . . . . ?
C2 C1 C5 Fe1 61.74(11) . . . . ?
C6 C1 C5 Fe1 -124.00(17) . . . . ?
C3 C4 C5 C1 -0.11(18) . . . . ?
C9 C4 C5 C1 -173.02(15) . . . . ?
Fe1 C4 C5 C1 60.44(11) . . . . ?
C3 C4 C5 C10 170.90(16) . . . . ?
C9 C4 C5 C10 -2.0(3) . . . . ?
Fe1 C4 C5 C10 -128.54(17) . . . . ?
C3 C4 C5 Fe1 -60.55(11) . . . . ?
C9 C4 C5 Fe1 126.54(17) . . . . ?
C11 Fe1 C5 C1 54.66(12) . . . . ?
C2 Fe1 C5 C1 -38.14(10) . . . . ?
C3 Fe1 C5 C1 -81.05(10) . . . . ?
C4 Fe1 C5 C1 -118.06(14) . . . . ?
P1 Fe1 C5 C1 -118.09(12) . . . . ?
P2 Fe1 C5 C1 146.17(9) . . . . ?
C11 Fe1 C5 C4 172.72(10) . . . . ?
C1 Fe1 C5 C4 118.06(14) . . . . ?
C2 Fe1 C5 C4 79.92(11) . . . . ?
C3 Fe1 C5 C4 37.01(10) . . . . ?
P1 Fe1 C5 C4 -0.03(17) . . . . ?
P2 Fe1 C5 C4 -95.77(9) . . . . ?
C11 Fe1 C5 C10 -68.1(2) . . . . ?
C1 Fe1 C5 C10 -122.8(2) . . . . ?
C2 Fe1 C5 C10 -160.9(2) . . . . ?
C3 Fe1 C5 C10 156.2(2) . . . . ?
C4 Fe1 C5 C10 119.2(2) . . . . ?
P1 Fe1 C5 C10 119.14(18) . . . . ?
P2 Fe1 C5 C10 23.40(18) . . . . ?
C1 Fe1 C11 O1 -66(4) . . . . ?
C2 Fe1 C11 O1 -28(4) . . . . ?
C5 Fe1 C11 O1 -97(4) . . . . ?
C3 Fe1 C11 O1 -14(4) . . . . ?
C4 Fe1 C11 O1 -86(4) . . . . ?
P1 Fe1 C11 O1 80(4) . . . . ?
P2 Fe1 C11 O1 173(4) . . . . ?
C11 Fe1 P1 C12B 145.9(4) . . . . ?
C1 Fe1 P1 C12B -125.1(4) . . . . ?
C2 Fe1 P1 C12B -111.1(4) . . . . ?
C5 Fe1 P1 C12B -40.5(4) . . . . ?
C3 Fe1 P1 C12B -73.7(4) . . . . ?
C4 Fe1 P1 C12B -40.6(4) . . . . ?
P2 Fe1 P1 C12B 54.2(4) . . . . ?
C11 Fe1 P1 C18 -79.41(8) . . . . ?
C1 Fe1 P1 C18 9.61(11) . . . . ?
C2 Fe1 P1 C18 23.63(8) . . . . ?
C5 Fe1 P1 C18 94.16(13) . . . . ?
C3 Fe1 P1 C18 60.97(8) . . . . ?
C4 Fe1 P1 C18 94.14(8) . . . . ?
P2 Fe1 P1 C18 -171.07(6) . . . . ?
C11 Fe1 P1 C12 156.9(4) . . . . ?
C1 Fe1 P1 C12 -114.1(4) . . . . ?
C2 Fe1 P1 C12 -100.1(4) . . . . ?
C5 Fe1 P1 C12 -29.6(4) . . . . ?
C3 Fe1 P1 C12 -62.7(4) . . . . ?
C4 Fe1 P1 C12 -29.6(4) . . . . ?
P2 Fe1 P1 C12 65.2(4) . . . . ?
C12B P1 C12 C13 110(5) . . . . ?
C18 P1 C12 C13 -127.2(5) . . . . ?
Fe1 P1 C12 C13 2.8(6) . . . . ?
C12B P1 C12 C17 -64(4) . . . . ?
C18 P1 C12 C17 59.3(6) . . . . ?
Fe1 P1 C12 C17 -170.7(4) . . . . ?
C17 C12 C13 C14 -1.6(8) . . . . ?
P1 C12 C13 C14 -175.1(8) . . . . ?
C12 C13 C14 C15 0.7(9) . . . . ?
C13 C14 C15 C16 0.9(11) . . . . ?
C14 C15 C16 C17 -1.6(11) . . . . ?
C15 C16 C17 C12 0.8(10) . . . . ?
C13 C12 C17 C16 0.8(8) . . . . ?
P1 C12 C17 C16 174.4(7) . . . . ?
C12B P1 C18 C19 28.2(4) . . . . ?
C12 P1 C18 C19 20.0(4) . . . . ?
Fe1 P1 C18 C19 -114.26(14) . . . . ?
C12B P1 C18 C23 -155.3(3) . . . . ?
C12 P1 C18 C23 -163.5(3) . . . . ?
Fe1 P1 C18 C23 62.22(14) . . . . ?
C23 C18 C19 C20 -1.6(3) . . . . ?
P1 C18 C19 C20 174.89(15) . . . . ?
C18 C19 C20 C21 1.4(3) . . . . ?
C19 C20 C21 C22 -0.3(3) . . . . ?
C20 C21 C22 C23 -0.6(3) . . . . ?
C21 C22 C23 C18 0.4(3) . . . . ?
C19 C18 C23 C22 0.7(3) . . . . ?
P1 C18 C23 C22 -175.99(14) . . . . ?
C11 Fe1 P2 C24 42.37(8) . . . . ?
C1 Fe1 P2 C24 -51.14(8) . . . . ?
C2 Fe1 P2 C24 -84.34(12) . . . . ?
C5 Fe1 P2 C24 -75.30(8) . . . . ?
C3 Fe1 P2 C24 -132.05(8) . . . . ?
C4 Fe1 P2 C24 -113.95(7) . . . . ?
P1 Fe1 P2 C24 129.31(6) . . . . ?
C11 Fe1 P2 C30 -66.49(8) . . . . ?
C1 Fe1 P2 C30 -159.99(8) . . . . ?
C2 Fe1 P2 C30 166.81(12) . . . . ?
C5 Fe1 P2 C30 175.85(8) . . . . ?
C3 Fe1 P2 C30 119.09(8) . . . . ?
C4 Fe1 P2 C30 137.20(8) . . . . ?
P1 Fe1 P2 C30 20.46(6) . . . . ?
C30 P2 C24 C25 131.51(16) . . . . ?
Fe1 P2 C24 C25 13.43(17) . . . . ?
C30 P2 C24 C29 -56.53(15) . . . . ?
Fe1 P2 C24 C29 -174.61(12) . . . . ?
C29 C24 C25 C26 -1.8(3) . . . . ?
P2 C24 C25 C26 170.19(15) . . . . ?
C24 C25 C26 C27 0.9(3) . . . . ?
C25 C26 C27 C28 0.9(3) . . . . ?
C26 C27 C28 C29 -1.7(3) . . . . ?
C27 C28 C29 C24 0.8(3) . . . . ?
C25 C24 C29 C28 1.0(3) . . . . ?
P2 C24 C29 C28 -171.67(16) . . . . ?
C24 P2 C30 C35 135.40(15) . . . . ?
Fe1 P2 C30 C35 -107.51(14) . . . . ?
C24 P2 C30 C31 -46.71(16) . . . . ?
Fe1 P2 C30 C31 70.39(16) . . . . ?
C35 C30 C31 C32 1.5(3) . . . . ?
P2 C30 C31 C32 -176.37(15) . . . . ?
C30 C31 C32 C33 0.6(3) . . . . ?
C31 C32 C33 C34 -1.9(3) . . . . ?
C32 C33 C34 C35 1.1(4) . . . . ?
C33 C34 C35 C30 1.1(4) . . . . ?
C31 C30 C35 C34 -2.4(3) . . . . ?
P2 C30 C35 C34 175.66(17) . . . . ?
C18 P1 C12B C13B -125.2(3) . . . . ?
C12 P1 C12B C13B -66(5) . . . . ?
Fe1 P1 C12B C13B 12.9(5) . . . . ?
C18 P1 C12B C17B 57.8(5) . . . . ?
C12 P1 C12B C17B 117(5) . . . . ?
Fe1 P1 C12B C17B -164.1(3) . . . . ?
C17B C12B C13B C14B 0.0 . . . . ?
P1 C12B C13B C14B -177.0(7) . . . . ?
C12B C13B C14B C15B 0.0 . . . . ?
C13B C14B C15B C16B 0.0 . . . . ?
C14B C15B C16B C17B 0.0 . . . . ?
C15B C16B C17B C12B 0.0 . . . . ?
C13B C12B C17B C16B 0.0 . . . . ?
P1 C12B C17B C16B 176.9(7) . . . . ?

####################################################################### 
# 
# 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_KSY-123
_database_code_depnum_ccdc_archive 'CCDC 1441673'
_audit_update_record             
;
2015-12-10 deposited with the CCDC.
2016-01-14 downloaded from the CCDC.
;


# CHEMICAL DATA
_chemical_formula_moiety         'C24 H29 Fe O P'
_chemical_formula_sum            'C24 H29 Fe O P'
_chemical_formula_weight         420.29

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'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

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

_cell_length_a                   8.282
_cell_length_b                   9.82860(10)
_cell_length_c                   14.55090(10)
_cell_angle_alpha                74.635(7)
_cell_angle_beta                 73.740(8)
_cell_angle_gamma                75.570(7)
_cell_volume                     1076.606(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    2536
_cell_measurement_theta_min      2.1884
_cell_measurement_theta_max      27.4739

_exptl_crystal_preparation       
'mounted on the CryoLoop with Palaton oil and placed in N2 stream at 200(2) K'
_exptl_crystal_description       Platelet
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             444
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7189
_exptl_absorpt_correction_T_max  0.9618
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_special_details           ?


# EXPERIMENTAL DATA
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_method       'ω and φ'
_diffrn_measurement_device       'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_device_details 'AFC7: Eulerian 3-circle'
_diffrn_detector_area_resol_mean 7.32
_diffrn_ambient_temperature      200(2)
_diffrn_source_power             12.5000
_diffrn_source_voltage           50.0000
_diffrn_source_current           250.0000

_diffrn_reflns_number            12543
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_min         2.38
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.988

_diffrn_measurement_details      
;
scan:
	Number of images: 600
	           Slice: -80.0000 - 100.0000
	     Image width: 0.3000
	        Exp time: 6.0000
	   Rotation axis: Phi
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 0.0000
	             XTD: 55.3700
	          2theta: 24.9794
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 6.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 0.0000
	             XTD: 55.3700
	          2theta: 24.9794
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 6.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 90.0000
	             XTD: 55.3700
	          2theta: 24.9794
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 6.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 180.0000
	             XTD: 55.3700
	          2theta: 24.9794
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 6.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 270.0000
	             XTD: 55.3700
	          2theta: 24.9794
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 6.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 55.3700
	          2theta: 24.9794
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 6.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 55.3700
	          2theta: 24.9794
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 6.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 55.3700
	          2theta: 24.9794
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 6.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 55.3700
	          2theta: 24.9794

;


# REFINEMENT DATA
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_reflns_number_total             4765
_reflns_number_gt                4198
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0429P)²+0.4577P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4765
_refine_ls_number_parameters     254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.0941
_refine_ls_wR_factor_gt          0.0895
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_refine_diff_density_max         0.810
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.054

_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_cell_refinement       'CrystalClear (Rigaku, 2001)'
_computing_data_reduction        'CrystalClear (Rigaku, 2001)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97



# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.02221(3) -0.07398(3) 0.76826(2) 0.02518(10) Uani 1 1 d . . .
C1 C -0.0123(3) -0.2871(2) 0.81087(16) 0.0325(4) Uani 1 1 d . . .
C2 C -0.1462(3) -0.2012(2) 0.86996(15) 0.0323(4) Uani 1 1 d . . .
C3 C -0.2386(2) -0.0943(2) 0.80711(16) 0.0312(4) Uani 1 1 d . . .
C4 C -0.1640(3) -0.1153(2) 0.70880(16) 0.0320(4) Uani 1 1 d . . .
C5 C -0.0271(3) -0.2345(2) 0.71158(15) 0.0304(4) Uani 1 1 d . . .
C6 C 0.1081(3) -0.4177(2) 0.84871(19) 0.0454(6) Uani 1 1 d . . .
H6A H 0.0624 -0.5038 0.8560 0.068 Uiso 1 1 calc R . .
H6B H 0.1208 -0.4118 0.9124 0.068 Uiso 1 1 calc R . .
H6C H 0.2201 -0.4231 0.8025 0.068 Uiso 1 1 calc R . .
C7 C -0.1878(3) -0.2260(3) 0.97972(17) 0.0453(6) Uani 1 1 d . . .
H7A H -0.2401 -0.1344 1.0000 0.068 Uiso 1 1 calc R . .
H7B H -0.0824 -0.2670 1.0033 0.068 Uiso 1 1 calc R . .
H7C H -0.2680 -0.2927 1.0075 0.068 Uiso 1 1 calc R . .
C8 C -0.4008(3) 0.0075(3) 0.8393(2) 0.0488(6) Uani 1 1 d . . .
H8A H -0.4992 -0.0385 0.8513 0.073 Uiso 1 1 calc R . .
H8B H -0.4108 0.0948 0.7880 0.073 Uiso 1 1 calc R . .
H8C H -0.3984 0.0327 0.8997 0.073 Uiso 1 1 calc R . .
C9 C -0.2326(3) -0.0328(3) 0.62084(18) 0.0422(5) Uani 1 1 d . . .
H9A H -0.1407 -0.0374 0.5616 0.063 Uiso 1 1 calc R . .
H9B H -0.2763 0.0677 0.6264 0.063 Uiso 1 1 calc R . .
H9C H -0.3256 -0.0747 0.6170 0.063 Uiso 1 1 calc R . .
C10 C 0.0779(3) -0.3011(3) 0.62686(17) 0.0429(5) Uani 1 1 d . . .
H10A H 0.0207 -0.3723 0.6194 0.064 Uiso 1 1 calc R . .
H10B H 0.1914 -0.3482 0.6389 0.064 Uiso 1 1 calc R . .
H10C H 0.0903 -0.2263 0.5669 0.064 Uiso 1 1 calc R . .
C11 C 0.1137(3) -0.0597(2) 0.85881(16) 0.0372(5) Uani 1 1 d . . .
O1 O 0.1794(3) -0.0582(2) 0.91787(14) 0.0652(6) Uani 1 1 d . . .
C12 C 0.2656(3) -0.1074(2) 0.68454(18) 0.0401(5) Uani 1 1 d . . .
H12A H 0.3324 -0.0468 0.6962 0.060 Uiso 1 1 calc R . .
H12B H 0.2622 -0.0829 0.6152 0.060 Uiso 1 1 calc R . .
H12C H 0.3192 -0.2087 0.7020 0.060 Uiso 1 1 calc R . .
P1 P -0.00463(6) 0.15125(5) 0.69965(4) 0.02614(12) Uani 1 1 d . . .
H1P H -0.055(3) 0.187(2) 0.6171(16) 0.031(6) Uiso 1 1 d . . .
C13 C -0.1523(2) 0.2897(2) 0.76134(16) 0.0322(4) Uani 1 1 d . . .
C14 C -0.1995(3) 0.2657(3) 0.86187(19) 0.0471(6) Uani 1 1 d . . .
H14A H -0.1627 0.1740 0.8998 0.057 Uiso 1 1 calc R . .
C15 C -0.3015(4) 0.3757(4) 0.9086(2) 0.0675(9) Uani 1 1 d . . .
H15A H -0.3327 0.3593 0.9781 0.081 Uiso 1 1 calc R . .
C16 C -0.3565(4) 0.5080(4) 0.8535(3) 0.0718(10) Uani 1 1 d . . .
H16A H -0.4263 0.5825 0.8852 0.086 Uiso 1 1 calc R . .
C17 C -0.3116(3) 0.5328(3) 0.7536(3) 0.0594(8) Uani 1 1 d . . .
H17A H -0.3506 0.6243 0.7162 0.071 Uiso 1 1 calc R . .
C18 C -0.2097(3) 0.4252(2) 0.7067(2) 0.0422(5) Uani 1 1 d . . .
H18A H -0.1783 0.4432 0.6372 0.051 Uiso 1 1 calc R . .
C19 C 0.1864(2) 0.2324(2) 0.65547(15) 0.0287(4) Uani 1 1 d . . .
C20 C 0.2527(3) 0.2711(2) 0.72058(16) 0.0336(4) Uani 1 1 d . . .
H20A H 0.1959 0.2589 0.7879 0.040 Uiso 1 1 calc R . .
C21 C 0.4016(3) 0.3273(2) 0.68786(19) 0.0402(5) Uani 1 1 d . . .
H21A H 0.4451 0.3552 0.7325 0.048 Uiso 1 1 calc R . .
C22 C 0.4865(3) 0.3429(2) 0.5907(2) 0.0458(6) Uani 1 1 d . . .
H22A H 0.5893 0.3802 0.5686 0.055 Uiso 1 1 calc R . .
C23 C 0.4224(3) 0.3046(3) 0.5259(2) 0.0526(6) Uani 1 1 d . . .
H23A H 0.4811 0.3152 0.4589 0.063 Uiso 1 1 calc R . .
C24 C 0.2723(3) 0.2502(3) 0.55777(17) 0.0436(5) Uani 1 1 d . . .
H24A H 0.2280 0.2250 0.5123 0.052 Uiso 1 1 calc R . .




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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C11 1.743(2) . ?
Fe1 C12 2.040(2) . ?
Fe1 C1 2.089(2) . ?
Fe1 C2 2.105(2) . ?
Fe1 C3 2.1202(19) . ?
Fe1 C5 2.130(2) . ?
Fe1 C4 2.1305(18) . ?
Fe1 P1 2.1575(6) . ?
C1 C5 1.429(3) . ?
C1 C2 1.437(3) . ?
C1 C6 1.497(3) . ?
C2 C3 1.417(3) . ?
C2 C7 1.502(3) . ?
C3 C4 1.438(3) . ?
C3 C8 1.500(3) . ?
C4 C5 1.414(3) . ?
C4 C9 1.499(3) . ?
C5 C10 1.499(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 O1 1.144(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
P1 C19 1.827(2) . ?
P1 C13 1.832(2) . ?
P1 H1P 1.31(2) . ?
C13 C14 1.375(3) . ?
C13 C18 1.402(3) . ?
C14 C15 1.399(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.378(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.366(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.382(4) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C24 1.386(3) . ?
C19 C20 1.389(3) . ?
C20 C21 1.387(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.378(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.372(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.386(3) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?

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
C11 Fe1 C12 86.63(10) . . ?
C11 Fe1 C1 102.37(9) . . ?
C12 Fe1 C1 98.12(9) . . ?
C11 Fe1 C2 92.32(9) . . ?
C12 Fe1 C2 136.81(9) . . ?
C1 Fe1 C2 40.07(8) . . ?
C11 Fe1 C3 118.39(9) . . ?
C12 Fe1 C3 152.28(9) . . ?
C1 Fe1 C3 66.58(8) . . ?
C2 Fe1 C3 39.19(8) . . ?
C11 Fe1 C5 139.80(9) . . ?
C12 Fe1 C5 87.41(8) . . ?
C1 Fe1 C5 39.57(8) . . ?
C2 Fe1 C5 66.25(8) . . ?
C3 Fe1 C5 65.94(8) . . ?
C11 Fe1 C4 157.14(10) . . ?
C12 Fe1 C4 113.81(9) . . ?
C1 Fe1 C4 66.08(8) . . ?
C2 Fe1 C4 65.96(8) . . ?
C3 Fe1 C4 39.55(8) . . ?
C5 Fe1 C4 38.77(8) . . ?
C11 Fe1 P1 94.90(8) . . ?
C12 Fe1 P1 89.28(7) . . ?
C1 Fe1 P1 161.53(6) . . ?
C2 Fe1 P1 133.73(6) . . ?
C3 Fe1 P1 99.48(6) . . ?
C5 Fe1 P1 124.73(6) . . ?
C4 Fe1 P1 95.45(6) . . ?
C5 C1 C2 107.73(17) . . ?
C5 C1 C6 126.4(2) . . ?
C2 C1 C6 125.6(2) . . ?
C5 C1 Fe1 71.75(11) . . ?
C2 C1 Fe1 70.56(12) . . ?
C6 C1 Fe1 128.09(15) . . ?
C3 C2 C1 108.10(18) . . ?
C3 C2 C7 125.9(2) . . ?
C1 C2 C7 125.95(19) . . ?
C3 C2 Fe1 70.98(11) . . ?
C1 C2 Fe1 69.36(12) . . ?
C7 C2 Fe1 128.05(15) . . ?
C2 C3 C4 107.69(18) . . ?
C2 C3 C8 125.7(2) . . ?
C4 C3 C8 126.03(19) . . ?
C2 C3 Fe1 69.83(11) . . ?
C4 C3 Fe1 70.61(11) . . ?
C8 C3 Fe1 131.91(16) . . ?
C5 C4 C3 108.36(17) . . ?
C5 C4 C9 126.4(2) . . ?
C3 C4 C9 125.0(2) . . ?
C5 C4 Fe1 70.59(11) . . ?
C3 C4 Fe1 69.84(11) . . ?
C9 C4 Fe1 129.75(15) . . ?
C4 C5 C1 108.08(18) . . ?
C4 C5 C10 126.41(19) . . ?
C1 C5 C10 125.40(19) . . ?
C4 C5 Fe1 70.64(11) . . ?
C1 C5 Fe1 68.68(11) . . ?
C10 C5 Fe1 129.18(15) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O1 C11 Fe1 176.0(2) . . ?
Fe1 C12 H12A 109.5 . . ?
Fe1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Fe1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C19 P1 C13 99.59(9) . . ?
C19 P1 Fe1 118.72(6) . . ?
C13 P1 Fe1 121.93(7) . . ?
C19 P1 H1P 97.7(9) . . ?
C13 P1 H1P 99.0(9) . . ?
Fe1 P1 H1P 115.5(9) . . ?
C14 C13 C18 119.0(2) . . ?
C14 C13 P1 120.58(17) . . ?
C18 C13 P1 120.31(18) . . ?
C13 C14 C15 120.3(3) . . ?
C13 C14 H14A 119.9 . . ?
C15 C14 H14A 119.9 . . ?
C16 C15 C14 119.7(3) . . ?
C16 C15 H15A 120.1 . . ?
C14 C15 H15A 120.1 . . ?
C17 C16 C15 120.6(3) . . ?
C17 C16 H16A 119.7 . . ?
C15 C16 H16A 119.7 . . ?
C16 C17 C18 120.1(3) . . ?
C16 C17 H17A 119.9 . . ?
C18 C17 H17A 119.9 . . ?
C17 C18 C13 120.3(3) . . ?
C17 C18 H18A 119.8 . . ?
C13 C18 H18A 119.8 . . ?
C24 C19 C20 118.76(19) . . ?
C24 C19 P1 120.92(16) . . ?
C20 C19 P1 120.24(16) . . ?
C21 C20 C19 120.4(2) . . ?
C21 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
C22 C21 C20 120.2(2) . . ?
C22 C21 H21A 119.9 . . ?
C20 C21 H21A 119.9 . . ?
C23 C22 C21 119.9(2) . . ?
C23 C22 H22A 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C22 C23 C24 120.3(2) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
C23 C24 C19 120.5(2) . . ?
C23 C24 H24A 119.7 . . ?
C19 C24 H24A 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
C11 Fe1 C1 C5 -164.17(13) . . . . ?
C12 Fe1 C1 C5 -75.86(13) . . . . ?
C2 Fe1 C1 C5 117.15(17) . . . . ?
C3 Fe1 C1 C5 80.01(12) . . . . ?
C4 Fe1 C1 C5 36.66(12) . . . . ?
P1 Fe1 C1 C5 36.9(3) . . . . ?
C11 Fe1 C1 C2 78.68(13) . . . . ?
C12 Fe1 C1 C2 166.99(13) . . . . ?
C3 Fe1 C1 C2 -37.14(12) . . . . ?
C5 Fe1 C1 C2 -117.15(17) . . . . ?
C4 Fe1 C1 C2 -80.50(13) . . . . ?
P1 Fe1 C1 C2 -80.2(2) . . . . ?
C11 Fe1 C1 C6 -41.8(2) . . . . ?
C12 Fe1 C1 C6 46.5(2) . . . . ?
C2 Fe1 C1 C6 -120.5(3) . . . . ?
C3 Fe1 C1 C6 -157.6(2) . . . . ?
C5 Fe1 C1 C6 122.3(3) . . . . ?
C4 Fe1 C1 C6 159.0(2) . . . . ?
P1 Fe1 C1 C6 159.27(15) . . . . ?
C5 C1 C2 C3 -1.8(2) . . . . ?
C6 C1 C2 C3 -175.8(2) . . . . ?
Fe1 C1 C2 C3 60.69(14) . . . . ?
C5 C1 C2 C7 174.77(19) . . . . ?
C6 C1 C2 C7 0.8(3) . . . . ?
Fe1 C1 C2 C7 -122.7(2) . . . . ?
C5 C1 C2 Fe1 -62.52(14) . . . . ?
C6 C1 C2 Fe1 123.5(2) . . . . ?
C11 Fe1 C2 C3 134.70(14) . . . . ?
C12 Fe1 C2 C3 -137.75(15) . . . . ?
C1 Fe1 C2 C3 -118.75(17) . . . . ?
C5 Fe1 C2 C3 -80.48(13) . . . . ?
C4 Fe1 C2 C3 -37.92(12) . . . . ?
P1 Fe1 C2 C3 35.65(15) . . . . ?
C11 Fe1 C2 C1 -106.55(13) . . . . ?
C12 Fe1 C2 C1 -19.00(18) . . . . ?
C3 Fe1 C2 C1 118.75(17) . . . . ?
C5 Fe1 C2 C1 38.26(12) . . . . ?
C4 Fe1 C2 C1 80.83(13) . . . . ?
P1 Fe1 C2 C1 154.40(10) . . . . ?
C11 Fe1 C2 C7 13.6(2) . . . . ?
C12 Fe1 C2 C7 101.1(2) . . . . ?
C1 Fe1 C2 C7 120.1(2) . . . . ?
C3 Fe1 C2 C7 -121.1(2) . . . . ?
C5 Fe1 C2 C7 158.4(2) . . . . ?
C4 Fe1 C2 C7 -159.0(2) . . . . ?
P1 Fe1 C2 C7 -85.5(2) . . . . ?
C1 C2 C3 C4 1.1(2) . . . . ?
C7 C2 C3 C4 -175.5(2) . . . . ?
Fe1 C2 C3 C4 60.76(13) . . . . ?
C1 C2 C3 C8 172.6(2) . . . . ?
C7 C2 C3 C8 -4.0(3) . . . . ?
Fe1 C2 C3 C8 -127.7(2) . . . . ?
C1 C2 C3 Fe1 -59.68(14) . . . . ?
C7 C2 C3 Fe1 123.7(2) . . . . ?
C11 Fe1 C3 C2 -53.84(16) . . . . ?
C12 Fe1 C3 C2 98.4(2) . . . . ?
C1 Fe1 C3 C2 37.96(12) . . . . ?
C5 Fe1 C3 C2 81.36(13) . . . . ?
C4 Fe1 C3 C2 118.20(17) . . . . ?
P1 Fe1 C3 C2 -154.72(11) . . . . ?
C11 Fe1 C3 C4 -172.04(13) . . . . ?
C12 Fe1 C3 C4 -19.8(2) . . . . ?
C1 Fe1 C3 C4 -80.24(13) . . . . ?
C2 Fe1 C3 C4 -118.20(17) . . . . ?
C5 Fe1 C3 C4 -36.84(12) . . . . ?
P1 Fe1 C3 C4 87.08(11) . . . . ?
C11 Fe1 C3 C8 66.5(2) . . . . ?
C12 Fe1 C3 C8 -141.3(2) . . . . ?
C1 Fe1 C3 C8 158.3(2) . . . . ?
C2 Fe1 C3 C8 120.3(3) . . . . ?
C5 Fe1 C3 C8 -158.3(2) . . . . ?
C4 Fe1 C3 C8 -121.5(3) . . . . ?
P1 Fe1 C3 C8 -34.4(2) . . . . ?
C2 C3 C4 C5 0.1(2) . . . . ?
C8 C3 C4 C5 -171.4(2) . . . . ?
Fe1 C3 C4 C5 60.34(13) . . . . ?
C2 C3 C4 C9 174.67(19) . . . . ?
C8 C3 C4 C9 3.2(3) . . . . ?
Fe1 C3 C4 C9 -125.1(2) . . . . ?
C2 C3 C4 Fe1 -60.26(13) . . . . ?
C8 C3 C4 Fe1 128.3(2) . . . . ?
C11 Fe1 C4 C5 -100.7(3) . . . . ?
C12 Fe1 C4 C5 51.06(14) . . . . ?
C1 Fe1 C4 C5 -37.40(12) . . . . ?
C2 Fe1 C4 C5 -81.45(13) . . . . ?
C3 Fe1 C4 C5 -119.02(17) . . . . ?
P1 Fe1 C4 C5 142.68(11) . . . . ?
C11 Fe1 C4 C3 18.3(3) . . . . ?
C12 Fe1 C4 C3 170.08(12) . . . . ?
C1 Fe1 C4 C3 81.62(13) . . . . ?
C2 Fe1 C4 C3 37.57(12) . . . . ?
C5 Fe1 C4 C3 119.02(17) . . . . ?
P1 Fe1 C4 C3 -98.30(11) . . . . ?
C11 Fe1 C4 C9 137.5(3) . . . . ?
C12 Fe1 C4 C9 -70.7(2) . . . . ?
C1 Fe1 C4 C9 -159.1(2) . . . . ?
C2 Fe1 C4 C9 156.8(2) . . . . ?
C3 Fe1 C4 C9 119.3(3) . . . . ?
C5 Fe1 C4 C9 -121.7(3) . . . . ?
P1 Fe1 C4 C9 21.0(2) . . . . ?
C3 C4 C5 C1 -1.2(2) . . . . ?
C9 C4 C5 C1 -175.70(19) . . . . ?
Fe1 C4 C5 C1 58.66(13) . . . . ?
C3 C4 C5 C10 175.17(19) . . . . ?
C9 C4 C5 C10 0.7(3) . . . . ?
Fe1 C4 C5 C10 -125.0(2) . . . . ?
C3 C4 C5 Fe1 -59.87(13) . . . . ?
C9 C4 C5 Fe1 125.6(2) . . . . ?
C2 C1 C5 C4 1.9(2) . . . . ?
C6 C1 C5 C4 175.8(2) . . . . ?
Fe1 C1 C5 C4 -59.88(14) . . . . ?
C2 C1 C5 C10 -174.56(19) . . . . ?
C6 C1 C5 C10 -0.6(3) . . . . ?
Fe1 C1 C5 C10 123.7(2) . . . . ?
C2 C1 C5 Fe1 61.75(14) . . . . ?
C6 C1 C5 Fe1 -124.3(2) . . . . ?
C11 Fe1 C5 C4 143.75(15) . . . . ?
C12 Fe1 C5 C4 -134.58(13) . . . . ?
C1 Fe1 C5 C4 119.36(17) . . . . ?
C2 Fe1 C5 C4 80.62(13) . . . . ?
C3 Fe1 C5 C4 37.58(12) . . . . ?
P1 Fe1 C5 C4 -47.25(14) . . . . ?
C11 Fe1 C5 C1 24.39(19) . . . . ?
C12 Fe1 C5 C1 106.06(13) . . . . ?
C2 Fe1 C5 C1 -38.74(12) . . . . ?
C3 Fe1 C5 C1 -81.78(13) . . . . ?
C4 Fe1 C5 C1 -119.36(17) . . . . ?
P1 Fe1 C5 C1 -166.61(10) . . . . ?
C11 Fe1 C5 C10 -94.6(2) . . . . ?
C12 Fe1 C5 C10 -12.9(2) . . . . ?
C1 Fe1 C5 C10 -119.0(2) . . . . ?
C2 Fe1 C5 C10 -157.7(2) . . . . ?
C3 Fe1 C5 C10 159.3(2) . . . . ?
C4 Fe1 C5 C10 121.7(2) . . . . ?
P1 Fe1 C5 C10 74.4(2) . . . . ?
C12 Fe1 C11 O1 -56(3) . . . . ?
C1 Fe1 C11 O1 42(3) . . . . ?
C2 Fe1 C11 O1 81(3) . . . . ?
C3 Fe1 C11 O1 112(3) . . . . ?
C5 Fe1 C11 O1 26(3) . . . . ?
C4 Fe1 C11 O1 98(3) . . . . ?
P1 Fe1 C11 O1 -145(3) . . . . ?
C11 Fe1 P1 C19 57.36(11) . . . . ?
C12 Fe1 P1 C19 -29.19(10) . . . . ?
C1 Fe1 P1 C19 -143.3(2) . . . . ?
C2 Fe1 P1 C19 155.32(11) . . . . ?
C3 Fe1 P1 C19 177.25(9) . . . . ?
C5 Fe1 P1 C19 -115.54(10) . . . . ?
C4 Fe1 P1 C19 -143.05(10) . . . . ?
C11 Fe1 P1 C13 -67.06(10) . . . . ?
C12 Fe1 P1 C13 -153.61(10) . . . . ?
C1 Fe1 P1 C13 92.3(2) . . . . ?
C2 Fe1 P1 C13 30.90(11) . . . . ?
C3 Fe1 P1 C13 52.82(10) . . . . ?
C5 Fe1 P1 C13 120.04(10) . . . . ?
C4 Fe1 P1 C13 92.53(9) . . . . ?
C19 P1 C13 C14 -107.37(19) . . . . ?
Fe1 P1 C13 C14 25.4(2) . . . . ?
C19 P1 C13 C18 68.27(18) . . . . ?
Fe1 P1 C13 C18 -158.93(14) . . . . ?
C18 C13 C14 C15 -0.7(3) . . . . ?
P1 C13 C14 C15 175.0(2) . . . . ?
C13 C14 C15 C16 0.8(4) . . . . ?
C14 C15 C16 C17 -0.3(5) . . . . ?
C15 C16 C17 C18 -0.3(4) . . . . ?
C16 C17 C18 C13 0.3(4) . . . . ?
C14 C13 C18 C17 0.2(3) . . . . ?
P1 C13 C18 C17 -175.55(17) . . . . ?
C13 P1 C19 C24 -127.50(18) . . . . ?
Fe1 P1 C19 C24 97.73(18) . . . . ?
C13 P1 C19 C20 55.61(18) . . . . ?
Fe1 P1 C19 C20 -79.15(17) . . . . ?
C24 C19 C20 C21 0.5(3) . . . . ?
P1 C19 C20 C21 177.41(16) . . . . ?
C19 C20 C21 C22 -1.2(3) . . . . ?
C20 C21 C22 C23 0.9(3) . . . . ?
C21 C22 C23 C24 0.1(4) . . . . ?
C22 C23 C24 C19 -0.8(4) . . . . ?
C20 C19 C24 C23 0.5(3) . . . . ?
P1 C19 C24 C23 -176.41(19) . . . . ?

