data_Fc#PEt2 
_publ_contact_author 
; 
Thomas B. Rauchfuss 
University of Illinois 
School of Chemical Sciences, Box 59-1 
505 South Mathews Avenue 
Urbana, Illinois  61801 
USA 
; 
_publ_contact_author_phone        '1  217 244 1708' 
_publ_contact_author_fax          '1  217 244 8068' 
_publ_contact_author_email        dgray@illinois.edu 
_publ_contact_letter 
; 
? 
; 
_publ_requested_journal           'Organometallics' 
_publ_requested_coeditor_name     ? 
 
_publ_section_title 
; 
 ? 
; 
 
_publ_section_abstract 
; 
 ? 
; 
 
_publ_section_comment 
; 
 ? 
; 
 
_publ_section_acknowledgements 
; 
The Materials Chemistry Laboratory at the University of Illinois was 
supported in part by grants NSF CHE 95-03145 and NSF CHE 03-43032 
from the National Science Foundation. 
; 
 
loop_ 
 _publ_author_name 
 _publ_author_address 
'Lansing, James C.' 
; 
University of Illinois 
Department of Chemistry, Box  40-6
600 South Mathews Avenue 
Urbana, Illinois  61801 
USA 
; 
'Camara, James M.' 
; 
Yeshiva University  
500 W. 185th St 
New York, New York 10033 
USA 
; 
'Gray, Danielle L.' 
; 
University of Illinois 
School of Chemical Sciences, Box 59-1 
505 South Mathews Avenue 
Urbana, Illinois  61801 
USA 
;
'Rauchfuss, Thomas B.' 
;
University of Illinois 
Department of Chemistry, Box 12-6 
600 South Mathews Avenue 
Urbana, Illinois  61801 
USA 
; 
 
_audit_creation_method            SHELXL-97 
_audit_update_record 
; 
? 
; 
 
_chemical_name_systematic 
; 
? 
; 
 
_chemical_name_common            ? 
_chemical_melting_point          ? 
_chemical_formula_moiety         'C23 H37 Fe P ' 
_chemical_formula_sum 
 'C23 H37 Fe P' 
_chemical_formula_structural     ? 
_chemical_formula_weight          400.35 
 
_chemical_absolute_configuration ? 
_chemical_formula_iupac          ? 
_chemical_formula_analytical     ? 
_chemical_compound_source        ? 
 
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' 
 
_symmetry_cell_setting           'Monoclinic' 
_symmetry_space_group_name_H-M   'P2(1)/n  ' 
_symmetry_space_group_name_Hall  '-P 2yn ' 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, -y-1/2, z-1/2' 
 
_cell_length_a                    7.5978(14) 
_cell_length_b                    8.8085(16) 
_cell_length_c                    33.134(6) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  95.787(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      2206.2(7) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     193(2) 
_cell_measurement_reflns_used    9785 
_cell_measurement_theta_min        2.39 
_cell_measurement_theta_max       25.05 
_exptl_crystal_description       'plate' 
_exptl_crystal_colour            'yellow' 
_exptl_crystal_size_max          0.392 
_exptl_crystal_size_mid          0.381 
_exptl_crystal_size_min          0.096 
_exptl_crystal_density_meas      ? 
_exptl_crystal_density_diffrn     1.205 
_exptl_crystal_density_method    'not measured' 
_exptl_crystal_F_000              864 
_exptl_crystal_id                bm12tas 
 
_exptl_crystal_preparation 
; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (3 1 0) scattering 
planes roughly normal to the spindle axis. 
; 
_exptl_absorpt_coefficient_mu     0.759 
_exptl_absorpt_correction_type   'integration' 
_exptl_absorpt_correction_T_min  0.7733 
_exptl_absorpt_correction_T_max  0.9620 
_exptl_absorpt_process_details   'SHELXTL/XPREP V2005/2 (Bruker, 2005)' 
 
_exptl_special_details 
; 
One distinct cell was identified using APEX2 (Bruker, 2010).  Four 
frame series were integrated and filtered for statistical outliers 
using SAINT (Bruker, 2005) then corrected for absorption by 
integration using SHELXTL/XPREP V2005/2 (Bruker, 2005) before using 
SAINT/SADABS (Bruker, 2005) to sort, merge, and scale 
the combined data.  A series of identical frames was collected twice 
during the experiment to monitor decay and instrument error because 
the instrument stopped during data collection and had to be recovered 
before the collection could be resumed.  No decay correction was 
applied, and no instrument error was found. 
; 
 
_diffrn_ambient_temperature       193(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_wavelength_id  bm12tas 
_diffrn_radiation_type           'MoK\a' 
_diffrn_radiation_source         'normal-focus sealed tube' 
_diffrn_radiation_monochromator  'graphite' 
_diffrn_measurement_device_type   ? 
_diffrn_measurement_device       'Siemens Platform/ApexII CCD' 
_diffrn_measurement_method       'profile data from \w scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number            31273 
 
_diffrn_reflns_av_R_equivalents   0.0339 
_diffrn_reflns_av_sigmaI/netI     0.0193 
_diffrn_reflns_limit_h_min        -9 
_diffrn_reflns_limit_h_max        9 
_diffrn_reflns_limit_k_min        -10 
_diffrn_reflns_limit_k_max        10 
_diffrn_reflns_limit_l_min        -39 
_diffrn_reflns_limit_l_max        39 
_diffrn_reflns_theta_min          1.24 
_diffrn_reflns_theta_max          25.39 
_reflns_number_total              4049 
_reflns_number_gt                 3547 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection       'APEX2 V2010.11-3 (Bruker, 2010)' 
 
 
 
_computing_cell_refinement       'SAINT V7.68A (Bruker, 2005)' 
_computing_data_reduction 
; 
SAINT V7.68A, XPREP V2005/2, SADABS V2007/4, 
(Bruker, 2005 & 2007) 
; 
_computing_structure_solution    'SHELXTL V6.12 (Bruker, 2005)' 
_computing_structure_refinement  'SHELXTL V6.12 (Bruker, 2005)' 
_computing_molecular_graphics 
; 
SHELXTL V6.12 (Bruker, 2005), CrystalMaker v2.1.3 (CrystalMaker, 1994) 
; 
_computing_publication_material  'XCIF V6.12 (Bruker, 2005)' 
 
_refine_special_details 
; 
Structure was phased by Paterson methods (Sheldrick, 2008). 
Systematic conditions suggested the unambiguous space group. 
The space group choice was confirmed by successful convergence of the 
full-matrix least-squares refinement on F^2^.  The highest peaks in 
the final difference Fourier map were in the vicinity of atom P1; the 
final map had no other significant features.  A final analysis of 
variance between observed and calculated structure factors showed little 
dependence on amplitude or resolution. 
; 
 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
 'calc w=1/[\s^2^(Fo^2^)+(0.0452P)^2^+1.2560P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment    noref 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          4049 
_refine_ls_number_parameters      247 
_refine_ls_number_restraints      19 
_refine_ls_R_factor_all           0.0367 
_refine_ls_R_factor_gt            0.0308 
_refine_ls_wR_factor_ref          0.0859 
_refine_ls_wR_factor_gt           0.0818 
_refine_ls_goodness_of_fit_ref    1.031 
_refine_ls_restrained_S_all       1.032 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
 
_refine_ls_abs_structure_details ? 
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 0.80567(3) 0.32246(3) 0.089096(7) 0.02337(10) Uani 1 1 d . . . 
C1 C 0.9643(2) 0.2052(2) 0.13240(6) 0.0271(4) Uani 1 1 d . . . 
C2 C 0.9911(2) 0.1520(2) 0.09255(6) 0.0276(4) Uani 1 1 d . . . 
C3 C 1.0492(2) 0.2780(2) 0.07008(6) 0.0300(4) Uani 1 1 d . . . 
C4 C 1.0578(2) 0.4077(2) 0.09566(6) 0.0313(4) Uani 1 1 d . . . 
C5 C 1.0053(2) 0.3642(2) 0.13422(6) 0.0294(4) Uani 1 1 d . . . 
C6 C 0.9139(3) 0.1121(3) 0.16744(6) 0.0353(5) Uani 1 1 d . . . 
H6A H 0.8618 0.0146 0.1573 0.042 Uiso 1 1 calc R . . 
H6B H 0.8237 0.1670 0.1813 0.042 Uiso 1 1 calc R . . 
C7 C 0.9677(3) -0.0080(2) 0.07720(7) 0.0408(5) Uani 1 1 d . . . 
H7A H 1.0821 -0.0603 0.0802 0.061 Uiso 1 1 calc R . . 
H7B H 0.9211 -0.0064 0.0485 0.061 Uiso 1 1 calc R . . 
H7C H 0.8845 -0.0617 0.0929 0.061 Uiso 1 1 calc R . . 
C8 C 1.1004(3) 0.2736(3) 0.02745(7) 0.0468(6) Uani 1 1 d . . . 
H8A H 1.2288 0.2611 0.0281 0.070 Uiso 1 1 calc R . . 
H8B H 1.0648 0.3687 0.0136 0.070 Uiso 1 1 calc R . . 
H8C H 1.0409 0.1882 0.0129 0.070 Uiso 1 1 calc R . . 
C9 C 1.1195(3) 0.5640(3) 0.08456(8) 0.0489(6) Uani 1 1 d . . . 
H9A H 1.2491 0.5666 0.0871 0.073 Uiso 1 1 calc R . . 
H9B H 1.0755 0.6394 0.1028 0.073 Uiso 1 1 calc R . . 
H9C H 1.0739 0.5874 0.0565 0.073 Uiso 1 1 calc R . . 
C10 C 1.0020(3) 0.4643(3) 0.17082(7) 0.0451(6) Uani 1 1 d . . . 
H10A H 1.1163 0.4584 0.1873 0.068 Uiso 1 1 calc R . . 
H10B H 0.9080 0.4305 0.1869 0.068 Uiso 1 1 calc R . . 
H10C H 0.9796 0.5695 0.1621 0.068 Uiso 1 1 calc R . . 
C11 C 0.6479(3) 0.4496(2) 0.04826(6) 0.0329(5) Uani 1 1 d . . . 
H11A H 0.6906 0.5204 0.0278 0.040 Uiso 1 1 calc R . . 
C12 C 0.6162(3) 0.4893(2) 0.08865(6) 0.0337(5) Uani 1 1 d . . . 
C13 C 0.5576(2) 0.3552(2) 0.10758(6) 0.0310(4) Uani 1 1 d . . . 
C14 C 0.5550(2) 0.2338(2) 0.07895(6) 0.0282(4) Uani 1 1 d . . . 
C15 C 0.6107(2) 0.2927(2) 0.04203(6) 0.0298(4) Uani 1 1 d . . . 
C16 C 0.6342(3) 0.6457(3) 0.10672(9) 0.0548(7) Uani 1 1 d . . . 
H16A H 0.5220 0.7003 0.1012 0.082 Uiso 1 1 calc R . . 
H16B H 0.7277 0.7010 0.0946 0.082 Uiso 1 1 calc R . . 
H16C H 0.6646 0.6378 0.1361 0.082 Uiso 1 1 calc R . . 
C17 C 0.4999(3) 0.3444(3) 0.14956(7) 0.0478(6) Uani 1 1 d . . . 
H17A H 0.3722 0.3625 0.1484 0.072 Uiso 1 1 calc R . . 
H17B H 0.5628 0.4208 0.1670 0.072 Uiso 1 1 calc R . . 
H17C H 0.5271 0.2430 0.1606 0.072 Uiso 1 1 calc R . . 
C18 C 0.4967(3) 0.0735(3) 0.08592(7) 0.0425(5) Uani 1 1 d . . . 
H18A H 0.3676 0.0670 0.0809 0.064 Uiso 1 1 calc R . . 
H18B H 0.5338 0.0440 0.1140 0.064 Uiso 1 1 calc R . . 
H18C H 0.5508 0.0050 0.0674 0.064 Uiso 1 1 calc R . . 
C19 C 0.6191(3) 0.2077(3) 0.00299(7) 0.0453(6) Uani 1 1 d . . . 
H19A H 0.5004 0.2017 -0.0115 0.068 Uiso 1 1 calc R . . 
H19B H 0.6640 0.1050 0.0089 0.068 Uiso 1 1 calc R . . 
H19C H 0.6982 0.2609 -0.0138 0.068 Uiso 1 1 calc R . . 
P1 P 1.11145(8) 0.07393(7) 0.204155(17) 0.03943(15) Uani 1 1 d . A . 
C20 C 1.2198(3) -0.0731(3) 0.17632(7) 0.0536(7) Uani 1 1 d D . . 
H20A H 1.1442 -0.1648 0.1733 0.064 Uiso 0.67(4) 1 calc PR A 1 
H20B H 1.2391 -0.0358 0.1489 0.064 Uiso 0.67(4) 1 calc PR A 1 
H20C H 1.2695 -0.0235 0.1543 0.064 Uiso 0.33(4) 1 d PR A 2 
H20D H 1.1290 -0.1396 0.1646 0.064 Uiso 0.33(4) 1 d PR A 2 
C21 C 1.3999(12) -0.112(2) 0.2005(4) 0.068(2) Uani 0.67(4) 1 d PDU A 1 
H21A H 1.4646 -0.1841 0.1849 0.102 Uiso 0.67(4) 1 calc PR A 1 
H21B H 1.3790 -0.1584 0.2265 0.102 Uiso 0.67(4) 1 calc PR A 1 
H21C H 1.4698 -0.0195 0.2054 0.102 Uiso 0.67(4) 1 calc PR A 1 
C21B C 1.372(3) -0.164(3) 0.1995(7) 0.065(4) Uani 0.33(4) 1 d PDU A 2 
H21D H 1.4088 -0.2456 0.1820 0.098 Uiso 0.33(4) 1 calc PR A 2 
H21E H 1.3304 -0.2084 0.2240 0.098 Uiso 0.33(4) 1 calc PR A 2 
H21F H 1.4718 -0.0965 0.2071 0.098 Uiso 0.33(4) 1 calc PR A 2 
C22 C 1.0110(3) -0.0361(3) 0.24354(7) 0.0483(6) Uani 1 1 d . . . 
H22A H 1.1075 -0.0653 0.2644 0.058 Uiso 1 1 calc R A . 
H22B H 0.9320 0.0334 0.2567 0.058 Uiso 1 1 calc R . . 
C23 C 0.9071(4) -0.1769(3) 0.23185(8) 0.0629(8) Uani 1 1 d . A . 
H23A H 0.8531 -0.2156 0.2554 0.094 Uiso 1 1 calc R . . 
H23B H 0.9862 -0.2542 0.2224 0.094 Uiso 1 1 calc R . . 
H23C H 0.8142 -0.1530 0.2101 0.094 Uiso 1 1 calc R . . 
 
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Fe1 0.02411(15) 0.02416(16) 0.02181(16) 0.00157(10) 0.00212(10) -0.00193(10) 
C1 0.0259(9) 0.0318(10) 0.0234(9) 0.0036(8) 0.0012(7) 0.0005(8) 
C2 0.0271(9) 0.0275(10) 0.0281(10) 0.0005(8) 0.0017(8) 0.0021(8) 
C3 0.0257(9) 0.0386(11) 0.0259(10) 0.0064(8) 0.0045(7) 0.0025(8) 
C4 0.0240(9) 0.0320(11) 0.0369(11) 0.0069(9) -0.0017(8) -0.0039(8) 
C5 0.0272(10) 0.0306(10) 0.0293(10) -0.0022(8) -0.0033(8) 0.0005(8) 
C6 0.0338(11) 0.0425(12) 0.0299(11) 0.0097(9) 0.0050(8) 0.0010(9) 
C7 0.0446(12) 0.0323(12) 0.0449(13) -0.0067(10) 0.0014(10) 0.0030(10) 
C8 0.0404(12) 0.0704(17) 0.0315(12) 0.0116(11) 0.0127(10) 0.0098(11) 
C9 0.0395(12) 0.0400(13) 0.0655(16) 0.0162(12) -0.0034(11) -0.0113(10) 
C10 0.0462(13) 0.0465(13) 0.0404(13) -0.0132(11) -0.0070(10) 0.0044(11) 
C11 0.0281(10) 0.0357(11) 0.0342(11) 0.0127(9) -0.0008(8) -0.0013(8) 
C12 0.0274(10) 0.0290(11) 0.0438(12) -0.0019(9) -0.0014(8) 0.0027(8) 
C13 0.0237(9) 0.0410(12) 0.0284(10) -0.0005(9) 0.0027(8) 0.0014(8) 
C14 0.0235(9) 0.0313(10) 0.0292(10) 0.0024(8) 0.0004(7) -0.0039(8) 
C15 0.0271(9) 0.0378(11) 0.0238(10) 0.0022(8) -0.0011(8) -0.0022(8) 
C16 0.0428(13) 0.0364(13) 0.0834(19) -0.0140(13) -0.0024(13) 0.0042(10) 
C17 0.0374(12) 0.0762(18) 0.0311(12) -0.0020(11) 0.0091(9) 0.0062(11) 
C18 0.0362(12) 0.0384(12) 0.0522(14) 0.0077(10) 0.0007(10) -0.0108(9) 
C19 0.0445(13) 0.0617(16) 0.0289(11) -0.0077(11) -0.0008(9) -0.0017(11) 
P1 0.0413(3) 0.0465(3) 0.0300(3) 0.0103(2) 0.0011(2) -0.0003(3) 
C20 0.0548(15) 0.0679(18) 0.0397(13) 0.0136(12) 0.0125(11) 0.0160(13) 
C21 0.064(3) 0.076(6) 0.065(3) 0.021(4) 0.008(3) 0.029(3) 
C21B 0.067(7) 0.064(8) 0.066(6) 0.013(6) 0.009(5) 0.031(6) 
C22 0.0586(15) 0.0577(15) 0.0291(11) 0.0141(11) 0.0061(10) 0.0009(12) 
C23 0.083(2) 0.0633(18) 0.0430(15) 0.0126(13) 0.0083(14) -0.0112(15) 
 
_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 2.0481(19) . ? 
Fe1 C4 2.0490(19) . ? 
Fe1 C3 2.0519(19) . ? 
Fe1 C5 2.0528(19) . ? 
Fe1 C12 2.056(2) . ? 
Fe1 C14 2.0542(18) . ? 
Fe1 C1 2.0564(19) . ? 
Fe1 C15 2.0564(19) . ? 
Fe1 C2 2.0543(19) . ? 
Fe1 C13 2.0602(19) . ? 
C1 C2 1.435(3) . ? 
C1 C5 1.435(3) . ? 
C1 C6 1.502(3) . ? 
C2 C3 1.431(3) . ? 
C2 C7 1.503(3) . ? 
C3 C4 1.420(3) . ? 
C3 C8 1.503(3) . ? 
C4 C5 1.429(3) . ? 
C4 C9 1.511(3) . ? 
C5 C10 1.502(3) . ? 
C6 P1 1.865(2) . ? 
C6 H6A 0.9900 . ? 
C6 H6B 0.9900 . ? 
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 C15 1.421(3) . ? 
C11 C12 1.427(3) . ? 
C11 H11A 1.0000 . ? 
C12 C13 1.430(3) . ? 
C12 C16 1.503(3) . ? 
C13 C14 1.428(3) . ? 
C13 C17 1.503(3) . ? 
C14 C15 1.432(3) . ? 
C14 C18 1.505(3) . ? 
C15 C19 1.501(3) . ? 
C16 H16A 0.9800 . ? 
C16 H16B 0.9800 . ? 
C16 H16C 0.9800 . ? 
C17 H17A 0.9800 . ? 
C17 H17B 0.9800 . ? 
C17 H17C 0.9800 . ? 
C18 H18A 0.9800 . ? 
C18 H18B 0.9800 . ? 
C18 H18C 0.9800 . ? 
C19 H19A 0.9800 . ? 
C19 H19B 0.9800 . ? 
C19 H19C 0.9800 . ? 
P1 C20 1.833(3) . ? 
P1 C22 1.851(2) . ? 
C20 C21B 1.544(8) . ? 
C20 C21 1.554(5) . ? 
C20 H20A 0.9900 . ? 
C20 H20B 0.9900 . ? 
C20 H20C 0.9608 . ? 
C20 H20D 0.9569 . ? 
C21 H21A 0.9800 . ? 
C21 H21B 0.9800 . ? 
C21 H21C 0.9800 . ? 
C21B H21D 0.9800 . ? 
C21B H21E 0.9800 . ? 
C21B H21F 0.9800 . ? 
C22 C23 1.500(4) . ? 
C22 H22A 0.9900 . ? 
C22 H22B 0.9900 . ? 
C23 H23A 0.9800 . ? 
C23 H23B 0.9800 . ? 
C23 H23C 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 
C11 Fe1 C4 110.40(8) . . ? 
C11 Fe1 C3 112.79(8) . . ? 
C4 Fe1 C3 40.52(8) . . ? 
C11 Fe1 C5 136.35(8) . . ? 
C4 Fe1 C5 40.77(8) . . ? 
C3 Fe1 C5 68.58(8) . . ? 
C11 Fe1 C12 40.69(8) . . ? 
C4 Fe1 C12 112.65(8) . . ? 
C3 Fe1 C12 141.85(8) . . ? 
C5 Fe1 C12 110.03(8) . . ? 
C11 Fe1 C14 68.18(8) . . ? 
C4 Fe1 C14 176.55(8) . . ? 
C3 Fe1 C14 136.66(8) . . ? 
C5 Fe1 C14 142.37(8) . . ? 
C12 Fe1 C14 68.51(8) . . ? 
C11 Fe1 C1 176.68(8) . . ? 
C4 Fe1 C1 68.53(8) . . ? 
C3 Fe1 C1 68.61(8) . . ? 
C5 Fe1 C1 40.87(8) . . ? 
C12 Fe1 C1 136.43(8) . . ? 
C14 Fe1 C1 113.06(8) . . ? 
C11 Fe1 C15 40.51(8) . . ? 
C4 Fe1 C15 136.18(8) . . ? 
C3 Fe1 C15 110.23(8) . . ? 
C5 Fe1 C15 176.36(8) . . ? 
C12 Fe1 C15 68.62(8) . . ? 
C14 Fe1 C15 40.76(7) . . ? 
C1 Fe1 C15 142.35(8) . . ? 
C11 Fe1 C2 142.08(8) . . ? 
C4 Fe1 C2 68.48(8) . . ? 
C3 Fe1 C2 40.79(8) . . ? 
C5 Fe1 C2 68.78(8) . . ? 
C12 Fe1 C2 176.89(8) . . ? 
C14 Fe1 C2 110.54(8) . . ? 
C1 Fe1 C2 40.86(8) . . ? 
C15 Fe1 C2 112.75(8) . . ? 
C11 Fe1 C13 68.14(8) . . ? 
C4 Fe1 C13 142.28(8) . . ? 
C3 Fe1 C13 176.95(8) . . ? 
C5 Fe1 C13 112.93(8) . . ? 
C12 Fe1 C13 40.65(8) . . ? 
C14 Fe1 C13 40.60(8) . . ? 
C1 Fe1 C13 110.63(8) . . ? 
C15 Fe1 C13 68.44(8) . . ? 
C2 Fe1 C13 136.78(8) . . ? 
C2 C1 C5 107.88(16) . . ? 
C2 C1 C6 127.12(18) . . ? 
C5 C1 C6 124.89(18) . . ? 
C2 C1 Fe1 69.49(11) . . ? 
C5 C1 Fe1 69.43(10) . . ? 
C6 C1 Fe1 129.53(14) . . ? 
C3 C2 C1 107.78(17) . . ? 
C3 C2 C7 125.72(18) . . ? 
C1 C2 C7 126.48(18) . . ? 
C3 C2 Fe1 69.51(11) . . ? 
C1 C2 Fe1 69.65(11) . . ? 
C7 C2 Fe1 127.53(14) . . ? 
C4 C3 C2 108.15(17) . . ? 
C4 C3 C8 125.5(2) . . ? 
C2 C3 C8 126.3(2) . . ? 
C4 C3 Fe1 69.63(11) . . ? 
C2 C3 Fe1 69.69(11) . . ? 
C8 C3 Fe1 128.34(14) . . ? 
C3 C4 C5 108.53(17) . . ? 
C3 C4 C9 125.7(2) . . ? 
C5 C4 C9 125.7(2) . . ? 
C3 C4 Fe1 69.85(11) . . ? 
C5 C4 Fe1 69.76(11) . . ? 
C9 C4 Fe1 128.13(14) . . ? 
C4 C5 C1 107.67(17) . . ? 
C4 C5 C10 126.40(19) . . ? 
C1 C5 C10 125.87(19) . . ? 
C4 C5 Fe1 69.47(11) . . ? 
C1 C5 Fe1 69.70(10) . . ? 
C10 C5 Fe1 128.46(14) . . ? 
C1 C6 P1 110.59(14) . . ? 
C1 C6 H6A 109.5 . . ? 
P1 C6 H6A 109.5 . . ? 
C1 C6 H6B 109.5 . . ? 
P1 C6 H6B 109.5 . . ? 
H6A C6 H6B 108.1 . . ? 
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 . . ? 
C15 C11 C12 108.97(17) . . ? 
C15 C11 Fe1 70.06(11) . . ? 
C12 C11 Fe1 69.96(11) . . ? 
C15 C11 H11A 125.5 . . ? 
C12 C11 H11A 125.5 . . ? 
Fe1 C11 H11A 125.5 . . ? 
C11 C12 C13 107.35(18) . . ? 
C11 C12 C16 125.6(2) . . ? 
C13 C12 C16 127.0(2) . . ? 
C11 C12 Fe1 69.36(11) . . ? 
C13 C12 Fe1 69.83(11) . . ? 
C16 C12 Fe1 128.09(15) . . ? 
C14 C13 C12 108.12(17) . . ? 
C14 C13 C17 125.6(2) . . ? 
C12 C13 C17 126.2(2) . . ? 
C14 C13 Fe1 69.47(11) . . ? 
C12 C13 Fe1 69.52(11) . . ? 
C17 C13 Fe1 128.84(14) . . ? 
C13 C14 C15 108.14(17) . . ? 
C13 C14 C18 125.81(18) . . ? 
C15 C14 C18 126.01(19) . . ? 
C13 C14 Fe1 69.92(11) . . ? 
C15 C14 Fe1 69.70(10) . . ? 
C18 C14 Fe1 127.86(14) . . ? 
C11 C15 C14 107.43(17) . . ? 
C11 C15 C19 125.81(19) . . ? 
C14 C15 C19 126.68(19) . . ? 
C11 C15 Fe1 69.43(11) . . ? 
C14 C15 Fe1 69.54(10) . . ? 
C19 C15 Fe1 128.84(15) . . ? 
C12 C16 H16A 109.5 . . ? 
C12 C16 H16B 109.5 . . ? 
H16A C16 H16B 109.5 . . ? 
C12 C16 H16C 109.5 . . ? 
H16A C16 H16C 109.5 . . ? 
H16B C16 H16C 109.5 . . ? 
C13 C17 H17A 109.5 . . ? 
C13 C17 H17B 109.5 . . ? 
H17A C17 H17B 109.5 . . ? 
C13 C17 H17C 109.5 . . ? 
H17A C17 H17C 109.5 . . ? 
H17B C17 H17C 109.5 . . ? 
C14 C18 H18A 109.5 . . ? 
C14 C18 H18B 109.5 . . ? 
H18A C18 H18B 109.5 . . ? 
C14 C18 H18C 109.5 . . ? 
H18A C18 H18C 109.5 . . ? 
H18B C18 H18C 109.5 . . ? 
C15 C19 H19A 109.5 . . ? 
C15 C19 H19B 109.5 . . ? 
H19A C19 H19B 109.5 . . ? 
C15 C19 H19C 109.5 . . ? 
H19A C19 H19C 109.5 . . ? 
H19B C19 H19C 109.5 . . ? 
C20 P1 C22 102.87(12) . . ? 
C20 P1 C6 99.89(11) . . ? 
C22 P1 C6 101.08(10) . . ? 
C21B C20 P1 117.9(10) . . ? 
C21 C20 P1 108.4(6) . . ? 
C21B C20 H20A 91.3 . . ? 
C21 C20 H20A 110.0 . . ? 
P1 C20 H20A 110.0 . . ? 
C21B C20 H20B 117.1 . . ? 
C21 C20 H20B 110.0 . . ? 
P1 C20 H20B 110.0 . . ? 
H20A C20 H20B 108.4 . . ? 
C21B C20 H20C 106.4 . . ? 
C21 C20 H20C 95.8 . . ? 
P1 C20 H20C 107.0 . . ? 
C21 C20 H20D 129.4 . . ? 
P1 C20 H20D 107.1 . . ? 
H20C C20 H20D 107.0 . . ? 
C20 C21 H21A 109.5 . . ? 
C20 C21 H21B 109.5 . . ? 
C20 C21 H21C 109.5 . . ? 
C20 C21B H21D 109.5 . . ? 
C20 C21B H21E 109.5 . . ? 
H21D C21B H21E 109.5 . . ? 
C20 C21B H21F 109.5 . . ? 
H21D C21B H21F 109.5 . . ? 
H21E C21B H21F 109.5 . . ? 
C23 C22 P1 119.65(18) . . ? 
C23 C22 H22A 107.4 . . ? 
P1 C22 H22A 107.4 . . ? 
C23 C22 H22B 107.4 . . ? 
P1 C22 H22B 107.4 . . ? 
H22A C22 H22B 106.9 . . ? 
C22 C23 H23A 109.5 . . ? 
C22 C23 H23B 109.5 . . ? 
H23A C23 H23B 109.5 . . ? 
C22 C23 H23C 109.5 . . ? 
H23A C23 H23C 109.5 . . ? 
H23B C23 H23C 109.5 . . ? 
 
_diffrn_measured_fraction_theta_max    0.999 
_diffrn_reflns_theta_full              25.39 
_diffrn_measured_fraction_theta_full   0.999 
_diffrn_standards_number         ? 
_diffrn_standards_decay_%        ? 
_diffrn_standards_interval_time  ? 
 
_refine_diff_density_max    0.743 
_refine_diff_density_min   -0.243 
_refine_diff_density_rms    0.048 
_publ_requested_category         FM 
 
_publ_section_references 
; 
Bruker (2010). APEX2. Bruker AXS, Inc., Madison, Wisconsin, USA. 
 
Bruker (2005). SAINT, SHELXTL, XCIF, XPREP.  Bruker AXS, Inc., Madison, 
Wisconsin, USA. 
 
Bruker (2007).  SADABS, TWINABS. Bruker AXS, Inc., Madison, Wisconsin, USA. 
 
CrystalMaker (1994).  CrystalMaker, a crystal and molecular structures 
program for Mac and Windows. CrystalMaker Software Ltd., Oxford, England 
(www.crystalmaker.com). 
 
Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122 
; 
 
_publ_section_figure_captions 
; 
Figure 1.  SHELXTL (Bruker, 2005) plot showing 35% probability ellipsoids 
for non-H atoms and circles of arbitrary size for H atoms. 
; 
 
_publ_section_exptl_prep 
; 
Crystals were grown from deuterated dichloromethan and pentane. 
; 
 
_publ_section_exptl_refinement 
; 
 
A structural model consisting of the target molecule was developed 
The end carbon on one for the ethyl groups was modeled with 
disorder over 2 sites.  Like C-C bond distances were restrained to 
be similar (esd 0.01).  Similar displacement amplitudes (esd 0.01) 
were imposed on disordered sites overlapping by less than the sum 
of van der Waals radii and the displacement amplitudes were also 
restrained to behave relatively isotropically. 
 
H atom treatment - Methyl H atom positions, R-CH~3~, were optimized by 
rotation about R-C bonds with idealized C-H, R--H and H--H distances. 
Remaining H atoms were included as riding idealized 
contributors.  Methyl H atom U's were assigned as 
1.5 times U~eq~ of the carrier atom; remaining H atom U's were 
assigned as 1.2 times carrier U~eq~. 
; 
 

 
loop_ 
 _exptl_crystal_face_index_h 
 _exptl_crystal_face_index_k 
 _exptl_crystal_face_index_l 
 _exptl_crystal_face_perp_dist 
    0.00    0.00   -1.00    0.0480 
    0.00    0.00    1.00    0.0030 
    1.00    0.00    0.00    0.1480 
   -1.00    0.00    0.00    0.1890 
    0.00    1.00    0.00    0.1640 
    0.00   -1.00    0.00    0.1960 
    1.00    1.00    0.00    0.1600 


# End of data block

 
data_Fc*PEt2 
 
_audit_creation_method            SHELXL-97 
_audit_update_record 
; 
? 
; 
 
_chemical_name_systematic 
; 
? 
; 
 
_chemical_name_common            ? 
_chemical_melting_point          ? 
_chemical_formula_moiety         'C24 H39 Fe P' 
_chemical_formula_sum 
 'C24 H39 Fe P' 
_chemical_formula_structural     ? 
_chemical_formula_weight          414.37 
 
_chemical_absolute_configuration ad 
_chemical_formula_iupac          ? 
_chemical_formula_analytical     ? 
_chemical_compound_source        ? 
 
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' 
 
_symmetry_cell_setting           'Monoclinic' 
_symmetry_space_group_name_H-M   'P2(1)   ' 
_symmetry_space_group_name_Hall  'P 2yb' 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z' 
 
_cell_length_a                    7.6482(10) 
_cell_length_b                    17.062(2) 
_cell_length_c                    8.8172(11) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  91.852(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      1150.0(3) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     193(2) 
_cell_measurement_reflns_used    7644 
_cell_measurement_theta_min        2.31 
_cell_measurement_theta_max       26.56 
_exptl_crystal_description       'prism' 
_exptl_crystal_colour            'yellow' 
_exptl_crystal_size_max          0.357 
_exptl_crystal_size_mid          0.298 
_exptl_crystal_size_min          0.296 
_exptl_crystal_density_meas      ? 
_exptl_crystal_density_diffrn     1.197 
_exptl_crystal_density_method    'not measured' 
_exptl_crystal_F_000              448 
_exptl_crystal_id                bm91qas 
 
_exptl_crystal_preparation 
; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (3 1 -1) scattering 
planes roughly normal to the spindle axis. 
; 
_exptl_absorpt_coefficient_mu     0.731 
_exptl_absorpt_correction_type   'integration' 
_exptl_absorpt_correction_T_min  0.8183 
_exptl_absorpt_correction_T_max  0.8709 
_exptl_absorpt_process_details   'SHELXTL/XPREP V2005/2 (Bruker, 2005)' 
 
_exptl_special_details 
; 
One distinct cell was identified using APEX2 (Bruker, 2010). Four 
frame series were integrated and filtered for statistical outliers 
using SAINT (Bruker, 2005) then corrected for absorption by 
integration using SHELXTL/XPREP V2005/2 (Bruker, 2005) before using 
SAINT/SADABS (Bruker, 2005) to sort, merge, and scale the combined data. 
No decay correction was applied. 
; 
 
_diffrn_ambient_temperature       193(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_wavelength_id  bm91qas 
_diffrn_radiation_type           'MoK\a' 
_diffrn_radiation_source         'normal-focus sealed tube' 
_diffrn_radiation_monochromator  'graphite' 
_diffrn_measurement_device_type   ? 
_diffrn_measurement_device       'Siemens Platform/ApexII CCD' 
_diffrn_measurement_method       'profile data from \f and \w scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number         ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time  ? 
 
_diffrn_standards_decay_%        ? 
_diffrn_reflns_number            17984 
 
_diffrn_reflns_av_R_equivalents   0.0314 
_diffrn_reflns_av_sigmaI/netI     0.0321 
_diffrn_reflns_limit_h_min        -9 
_diffrn_reflns_limit_h_max        9 
_diffrn_reflns_limit_k_min        -21 
_diffrn_reflns_limit_k_max        21 
_diffrn_reflns_limit_l_min        -11 
_diffrn_reflns_limit_l_max        11 
_diffrn_reflns_theta_min          2.31 
_diffrn_reflns_theta_max          27.17 
_reflns_number_total              5086 
_reflns_number_gt                 4724 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection       'APEX2 V2010.11-3 (Bruker, 2010)' 
 
_computing_cell_refinement       'SAINT V7.68A (Bruker, 2005)' 
_computing_data_reduction 
; 
SAINT V7.68A, XPREP V2005/2, SADABS V2007/4, TWINABS V2007/5 
(Bruker, 2005 & 2007) 
; 
_computing_structure_solution    'SHELXTL V6.12 (Bruker, 2005)' 
_computing_structure_refinement  'SHELXTL V6.12 (Bruker, 2005)' 
_computing_molecular_graphics 
; 
SHELXTL V6.12 (Bruker, 2005), CrystalMaker v2.1.3 (CrystalMaker, 1994) 
; 
_computing_publication_material  'XCIF V6.12 (Bruker, 2005)' 
 
_refine_special_details 
; 
Structure was phased by direct methods (Sheldrick, 2008). Systematic 
conditions suggested the ambiguous space group. The space group choice 
was confirmed by successful convergence of the full-matrix least-squares 
refinement on F^2^. The highest peaks in the final difference Fourier map 
were in the vicinity of the ethyl groups. The final map had no other 
significant features. A final analysis of variance between observed and 
calculated structure factors showed little dependence on amplitude and 
some dependence on resolution. 
; 
 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
 'calc w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+0.3739P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment    noref 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 'Flack (1983), 2439 Friedels' 
_refine_ls_abs_structure_Flack    0.209(14) 
_refine_ls_number_reflns          5086 
_refine_ls_number_parameters      340 
_refine_ls_number_restraints      450 
_refine_ls_R_factor_all           0.0372 
_refine_ls_R_factor_gt            0.0325 
_refine_ls_wR_factor_ref          0.0788 
_refine_ls_wR_factor_gt           0.0759 
_refine_ls_goodness_of_fit_ref    1.039 
_refine_ls_restrained_S_all       1.031 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Fe1 Fe 0.20756(3) 0.330890(19) 0.03404(3) 0.02605(8) Uani 1 1 d D . . 
P1 P 0.47147(9) 0.11261(4) 0.29482(7) 0.03992(15) Uani 1 1 d D . . 
C1 C 0.3509(3) 0.24894(13) 0.1553(2) 0.0292(5) Uani 1 1 d . A . 
C2 C 0.3924(2) 0.32622(19) 0.2073(2) 0.0285(4) Uani 1 1 d . A . 
C3 C 0.4573(3) 0.36987(14) 0.0829(3) 0.0311(5) Uani 1 1 d . A . 
C4 C 0.4560(3) 0.31988(18) -0.0465(2) 0.0331(5) Uani 1 1 d . A . 
C5 C 0.3901(3) 0.24530(14) -0.0028(3) 0.0304(5) Uani 1 1 d . A . 
C6 C 0.2891(3) 0.18108(15) 0.2467(3) 0.0361(5) Uani 1 1 d . A . 
H6A H 0.1963 0.1527 0.1882 0.043 Uiso 1 1 calc R . . 
H6B H 0.2382 0.2007 0.3413 0.043 Uiso 1 1 calc R . . 
C7 C 0.3772(4) 0.35714(16) 0.3663(3) 0.0433(6) Uani 1 1 d . . . 
H7A H 0.4900 0.3516 0.4212 0.065 Uiso 1 1 calc R A . 
H7B H 0.2878 0.3273 0.4188 0.065 Uiso 1 1 calc R . . 
H7C H 0.3440 0.4126 0.3624 0.065 Uiso 1 1 calc R . . 
C8 C 0.5243(4) 0.45307(16) 0.0873(4) 0.0476(7) Uani 1 1 d . . . 
H8A H 0.6521 0.4527 0.0993 0.071 Uiso 1 1 calc R A . 
H8B H 0.4742 0.4808 0.1730 0.071 Uiso 1 1 calc R . . 
H8C H 0.4900 0.4797 -0.0075 0.071 Uiso 1 1 calc R . . 
C9 C 0.5212(3) 0.3412(2) -0.1998(3) 0.0513(8) Uani 1 1 d . . . 
H9A H 0.6481 0.3335 -0.2009 0.077 Uiso 1 1 calc R A . 
H9B H 0.4938 0.3963 -0.2215 0.077 Uiso 1 1 calc R . . 
H9C H 0.4642 0.3079 -0.2773 0.077 Uiso 1 1 calc R . . 
C10 C 0.3728(4) 0.17329(17) -0.1015(3) 0.0474(7) Uani 1 1 d . . . 
H10A H 0.4798 0.1419 -0.0909 0.071 Uiso 1 1 calc R A . 
H10B H 0.3548 0.1892 -0.2077 0.071 Uiso 1 1 calc R . . 
H10C H 0.2727 0.1421 -0.0701 0.071 Uiso 1 1 calc R . . 
C11 C -0.0356(8) 0.3551(5) 0.1127(9) 0.0343(19) Uani 0.31(2) 1 d PGDU A 1 
C12 C 0.0302(9) 0.4204(4) 0.0324(11) 0.0374(19) Uani 0.31(2) 1 d PGDU A 1 
C13 C 0.0604(11) 0.3960(6) -0.1185(9) 0.041(2) Uani 0.31(2) 1 d PGDU A 1 
C14 C 0.0133(9) 0.3158(6) -0.1315(8) 0.041(2) Uani 0.31(2) 1 d PGDU A 1 
C15 C -0.0460(7) 0.2905(5) 0.0114(10) 0.0370(19) Uani 0.31(2) 1 d PGDU A 1 
C16 C -0.0856(15) 0.3546(9) 0.2769(11) 0.045(3) Uani 0.31(2) 1 d PGDU A 1 
H16A H -0.2002 0.3796 0.2863 0.068 Uiso 0.31(2) 1 calc PR A 1 
H16B H 0.0022 0.3835 0.3379 0.068 Uiso 0.31(2) 1 calc PR A 1 
H16C H -0.0914 0.3004 0.3130 0.068 Uiso 0.31(2) 1 calc PR A 1 
C17 C 0.0624(17) 0.5013(4) 0.0963(19) 0.042(3) Uani 0.31(2) 1 d PGDU A 1 
H17A H -0.0443 0.5328 0.0834 0.064 Uiso 0.31(2) 1 calc PR A 1 
H17B H 0.1576 0.5264 0.0425 0.064 Uiso 0.31(2) 1 calc PR A 1 
H17C H 0.0947 0.4974 0.2045 0.064 Uiso 0.31(2) 1 calc PR A 1 
C18 C 0.1309(19) 0.4571(8) -0.2288(14) 0.074(4) Uani 0.31(2) 1 d PGDU A 1 
H18A H 0.0425 0.4676 -0.3092 0.111 Uiso 0.31(2) 1 calc PR A 1 
H18B H 0.2374 0.4370 -0.2739 0.111 Uiso 0.31(2) 1 calc PR A 1 
H18C H 0.1579 0.5058 -0.1737 0.111 Uiso 0.31(2) 1 calc PR A 1 
C19 C 0.0243(17) 0.2660(9) -0.2724(11) 0.053(3) Uani 0.31(2) 1 d PGDU A 1 
H19A H -0.0815 0.2735 -0.3364 0.080 Uiso 0.31(2) 1 calc PR A 1 
H19B H 0.0346 0.2107 -0.2435 0.080 Uiso 0.31(2) 1 calc PR A 1 
H19C H 0.1271 0.2815 -0.3288 0.080 Uiso 0.31(2) 1 calc PR A 1 
C20 C -0.1091(14) 0.2092(6) 0.0490(17) 0.045(3) Uani 0.31(2) 1 d PGDU A 1 
H20A H -0.2306 0.2029 0.0121 0.068 Uiso 0.31(2) 1 calc PR A 1 
H20B H -0.1025 0.2015 0.1592 0.068 Uiso 0.31(2) 1 calc PR A 1 
H20C H -0.0353 0.1702 0.0002 0.068 Uiso 0.31(2) 1 calc PR A 1 
C11B C -0.0349(5) 0.3474(3) 0.1205(5) 0.0328(10) Uani 0.69(2) 1 d PDU A 2 
C12B C 0.0321(6) 0.4204(3) 0.0662(8) 0.0359(10) Uani 0.69(2) 1 d PDU A 2 
C13B C 0.0623(6) 0.4109(4) -0.0906(8) 0.0414(11) Uani 0.69(2) 1 d PDU A 2 
C14B C 0.0159(6) 0.3324(5) -0.1341(4) 0.0409(10) Uani 0.69(2) 1 d PDU A 2 
C15B C -0.0462(5) 0.2941(3) -0.0035(6) 0.0349(10) Uani 0.69(2) 1 d PDU A 2 
C16B C -0.0956(9) 0.3321(7) 0.2791(6) 0.0458(14) Uani 0.69(2) 1 d PDU A 2 
H16D H -0.2235 0.3350 0.2798 0.069 Uiso 0.69(2) 1 calc PR A 2 
H16E H -0.0453 0.3716 0.3485 0.069 Uiso 0.69(2) 1 calc PR A 2 
H16F H -0.0573 0.2798 0.3120 0.069 Uiso 0.69(2) 1 calc PR A 2 
C17B C 0.0553(10) 0.4947(3) 0.1564(13) 0.0540(18) Uani 0.69(2) 1 d PDU A 2 
H17D H -0.0537 0.5250 0.1512 0.081 Uiso 0.69(2) 1 calc PR A 2 
H17E H 0.1498 0.5259 0.1144 0.081 Uiso 0.69(2) 1 calc PR A 2 
H17F H 0.0848 0.4817 0.2624 0.081 Uiso 0.69(2) 1 calc PR A 2 
C18B C 0.1253(12) 0.4725(5) -0.1990(10) 0.090(2) Uani 0.69(2) 1 d PDU A 2 
H18D H 0.0294 0.5087 -0.2246 0.136 Uiso 0.69(2) 1 calc PR A 2 
H18E H 0.1645 0.4471 -0.2916 0.136 Uiso 0.69(2) 1 calc PR A 2 
H18F H 0.2228 0.5016 -0.1511 0.136 Uiso 0.69(2) 1 calc PR A 2 
C19B C 0.0205(9) 0.2996(8) -0.2931(6) 0.061(2) Uani 0.69(2) 1 d PDU A 2 
H19D H -0.0808 0.3189 -0.3530 0.091 Uiso 0.69(2) 1 calc PR A 2 
H19E H 0.0170 0.2423 -0.2889 0.091 Uiso 0.69(2) 1 calc PR A 2 
H19F H 0.1284 0.3164 -0.3406 0.091 Uiso 0.69(2) 1 calc PR A 2 
C20B C -0.1229(9) 0.2129(4) 0.0020(13) 0.0509(17) Uani 0.69(2) 1 d PDU A 2 
H20D H -0.2480 0.2153 -0.0253 0.076 Uiso 0.69(2) 1 calc PR A 2 
H20E H -0.1070 0.1917 0.1048 0.076 Uiso 0.69(2) 1 calc PR A 2 
H20F H -0.0636 0.1790 -0.0699 0.076 Uiso 0.69(2) 1 calc PR A 2 
C21 C 0.3532(5) 0.03333(18) 0.3926(4) 0.0527(7) Uani 1 1 d . B . 
H21A H 0.2779 0.0062 0.3156 0.063 Uiso 1 1 calc R . . 
H21B H 0.4411 -0.0052 0.4303 0.063 Uiso 1 1 calc R . . 
C22 C 0.2413(6) 0.0547(3) 0.5224(4) 0.0729(12) Uani 1 1 d . . . 
H22A H 0.1829 0.0077 0.5594 0.109 Uiso 1 1 calc R B . 
H22B H 0.1531 0.0931 0.4883 0.109 Uiso 1 1 calc R . . 
H22C H 0.3145 0.0774 0.6044 0.109 Uiso 1 1 calc R . . 
C23 C 0.578(3) 0.1586(19) 0.462(3) 0.044(4) Uani 0.23(3) 1 d PDU B 1 
H23A H 0.5837 0.2160 0.4466 0.052 Uiso 0.23(3) 1 calc PR B 1 
H23B H 0.5089 0.1482 0.5524 0.052 Uiso 0.23(3) 1 calc PR B 1 
C24 C 0.767(3) 0.1255(14) 0.487(3) 0.056(4) Uani 0.23(3) 1 d PDU B 1 
H24A H 0.8262 0.1537 0.5713 0.085 Uiso 0.23(3) 1 calc PR B 1 
H24B H 0.8331 0.1323 0.3949 0.085 Uiso 0.23(3) 1 calc PR B 1 
H24C H 0.7610 0.0696 0.5125 0.085 Uiso 0.23(3) 1 calc PR B 1 
C23B C 0.5805(13) 0.1676(6) 0.4491(12) 0.055(2) Uani 0.77(3) 1 d PDU B 2 
H23C H 0.6444 0.2126 0.4065 0.065 Uiso 0.77(3) 1 calc PR B 2 
H23D H 0.4918 0.1884 0.5178 0.065 Uiso 0.77(3) 1 calc PR B 2 
C24B C 0.7115(14) 0.1142(5) 0.5409(12) 0.073(2) Uani 0.77(3) 1 d PDU B 2 
H24D H 0.7611 0.1434 0.6278 0.109 Uiso 0.77(3) 1 calc PR B 2 
H24E H 0.8058 0.0977 0.4754 0.109 Uiso 0.77(3) 1 calc PR B 2 
H24F H 0.6498 0.0678 0.5774 0.109 Uiso 0.77(3) 1 calc PR B 2 
 
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Fe1 0.02408(13) 0.02622(15) 0.02778(12) 0.00202(14) -0.00005(9) -0.00102(14) 
P1 0.0420(3) 0.0348(4) 0.0431(3) 0.0062(3) 0.0027(3) 0.0065(3) 
C1 0.0292(11) 0.0267(12) 0.0316(11) 0.0032(9) 0.0003(9) 0.0012(9) 
C2 0.0278(9) 0.0293(11) 0.0280(8) 0.0019(12) -0.0035(7) 0.0022(12) 
C3 0.0246(10) 0.0297(12) 0.0387(11) 0.0028(10) -0.0034(8) -0.0018(9) 
C4 0.0265(9) 0.0402(16) 0.0327(9) 0.0042(11) 0.0027(7) 0.0032(11) 
C5 0.0286(11) 0.0297(12) 0.0329(11) -0.0048(9) 0.0002(9) 0.0028(9) 
C6 0.0311(12) 0.0334(13) 0.0438(12) 0.0091(11) 0.0002(9) 0.0015(10) 
C7 0.0501(14) 0.0470(17) 0.0324(11) -0.0074(10) -0.0037(10) 0.0060(11) 
C8 0.0387(14) 0.0346(15) 0.0689(18) 0.0066(13) -0.0086(12) -0.0076(11) 
C9 0.0417(12) 0.072(2) 0.0402(11) 0.0132(16) 0.0101(9) 0.0030(16) 
C10 0.0529(16) 0.0418(16) 0.0475(14) -0.0181(12) 0.0010(12) 0.0033(12) 
C11 0.026(4) 0.035(3) 0.042(3) 0.006(3) 0.001(3) 0.008(3) 
C12 0.031(3) 0.030(3) 0.051(4) 0.008(3) -0.008(3) 0.003(3) 
C13 0.030(4) 0.055(4) 0.038(3) 0.015(3) -0.001(3) 0.006(3) 
C14 0.029(4) 0.049(4) 0.044(4) 0.001(3) -0.011(4) 0.000(3) 
C15 0.025(4) 0.039(3) 0.048(3) 0.007(3) 0.000(3) 0.000(3) 
C16 0.041(6) 0.044(7) 0.051(5) 0.009(4) 0.008(5) 0.009(5) 
C17 0.042(5) 0.027(4) 0.059(7) 0.008(4) 0.000(5) 0.008(3) 
C18 0.043(7) 0.093(8) 0.086(7) 0.059(7) -0.008(6) 0.002(6) 
C19 0.050(5) 0.068(7) 0.041(5) 0.002(5) -0.022(4) 0.003(6) 
C20 0.030(5) 0.042(5) 0.063(7) 0.004(5) -0.013(5) -0.010(4) 
C11B 0.0258(19) 0.031(2) 0.0415(18) 0.0068(16) 0.0045(16) 0.0042(17) 
C12B 0.0296(19) 0.030(2) 0.048(2) 0.0084(16) -0.0052(15) 0.0047(16) 
C13B 0.0282(19) 0.048(2) 0.047(2) 0.0211(19) -0.0068(17) -0.0035(17) 
C14B 0.0276(18) 0.059(2) 0.0356(17) 0.003(2) -0.0036(16) 0.001(2) 
C15B 0.0220(19) 0.0339(19) 0.049(2) 0.0007(17) -0.0018(17) -0.0020(17) 
C16B 0.040(2) 0.056(4) 0.043(2) 0.008(3) 0.0163(19) 0.007(3) 
C17B 0.048(3) 0.036(3) 0.077(5) -0.005(2) -0.008(3) 0.008(2) 
C18B 0.048(4) 0.116(5) 0.107(4) 0.086(4) 0.003(3) 0.008(4) 
C19B 0.043(2) 0.102(6) 0.037(2) -0.006(3) -0.0110(19) 0.008(3) 
C20B 0.035(3) 0.036(3) 0.081(5) -0.003(3) -0.014(3) -0.006(2) 
C21 0.067(2) 0.0345(16) 0.0558(16) 0.0084(13) -0.0090(14) -0.0024(14) 
C22 0.083(3) 0.069(3) 0.068(2) 0.024(2) 0.013(2) -0.015(2) 
C23 0.050(6) 0.032(7) 0.049(6) 0.012(6) -0.006(6) -0.011(5) 
C24 0.062(7) 0.047(8) 0.059(8) 0.006(7) -0.019(7) 0.009(7) 
C23B 0.057(3) 0.038(3) 0.068(3) 0.002(3) -0.018(3) 0.004(2) 
C24B 0.067(4) 0.070(4) 0.079(4) 0.003(4) -0.030(4) 0.009(3) 
 
_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 C12 2.042(5) . ? 
Fe1 C11B 2.047(3) . ? 
Fe1 C2 2.0489(18) . ? 
Fe1 C11 2.048(5) . ? 
Fe1 C14B 2.051(3) . ? 
Fe1 C13 2.052(5) . ? 
Fe1 C5 2.053(2) . ? 
Fe1 C3 2.055(2) . ? 
Fe1 C1 2.056(2) . ? 
Fe1 C15B 2.057(3) . ? 
Fe1 C4 2.058(2) . ? 
Fe1 C13B 2.056(4) . ? 
P1 C23B 1.831(4) . ? 
P1 C23 1.835(8) . ? 
P1 C21 1.855(3) . ? 
P1 C6 1.858(2) . ? 
C1 C2 1.428(4) . ? 
C1 C5 1.437(3) . ? 
C1 C6 1.496(3) . ? 
C2 C3 1.428(3) . ? 
C2 C7 1.506(3) . ? 
C3 C4 1.424(3) . ? 
C3 C8 1.509(3) . ? 
C4 C5 1.426(4) . ? 
C4 C9 1.501(3) . ? 
C5 C10 1.509(3) . ? 
C6 H6A 0.9900 . ? 
C6 H6B 0.9900 . ? 
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 C12 1.4198(16) . ? 
C11 C15 1.4198(16) . ? 
C11 C16 1.5093(18) . ? 
C12 C13 1.4198(16) . ? 
C12 C17 1.5092(18) . ? 
C13 C14 1.4200(16) . ? 
C13 C18 1.5354(18) . ? 
C14 C15 1.4198(16) . ? 
C14 C19 1.5093(18) . ? 
C15 C20 1.5095(17) . ? 
C16 H16A 0.9800 . ? 
C16 H16B 0.9800 . ? 
C16 H16C 0.9800 . ? 
C17 H17A 0.9800 . ? 
C17 H17B 0.9800 . ? 
C17 H17C 0.9800 . ? 
C18 H18A 0.9800 . ? 
C18 H18B 0.9800 . ? 
C18 H18C 0.9800 . ? 
C19 H19A 0.9800 . ? 
C19 H19B 0.9800 . ? 
C19 H19C 0.9800 . ? 
C20 H20A 0.9800 . ? 
C20 H20B 0.9800 . ? 
C20 H20C 0.9800 . ? 
C11B C15B 1.423(4) . ? 
C11B C12B 1.435(5) . ? 
C11B C16B 1.511(4) . ? 
C12B C13B 1.418(5) . ? 
C12B C17B 1.505(5) . ? 
C13B C14B 1.435(6) . ? 
C13B C18B 1.509(5) . ? 
C14B C15B 1.420(5) . ? 
C14B C19B 1.511(5) . ? 
C15B C20B 1.505(5) . ? 
C16B H16D 0.9800 . ? 
C16B H16E 0.9800 . ? 
C16B H16F 0.9800 . ? 
C17B H17D 0.9800 . ? 
C17B H17E 0.9800 . ? 
C17B H17F 0.9800 . ? 
C18B H18D 0.9800 . ? 
C18B H18E 0.9800 . ? 
C18B H18F 0.9800 . ? 
C19B H19D 0.9800 . ? 
C19B H19E 0.9800 . ? 
C19B H19F 0.9800 . ? 
C20B H20D 0.9800 . ? 
C20B H20E 0.9800 . ? 
C20B H20F 0.9800 . ? 
C21 C22 1.496(6) . ? 
C21 H21A 0.9900 . ? 
C21 H21B 0.9900 . ? 
C22 H22A 0.9800 . ? 
C22 H22B 0.9800 . ? 
C22 H22C 0.9800 . ? 
C23 C24 1.562(11) . ? 
C23 H23A 0.9900 . ? 
C23 H23B 0.9900 . ? 
C24 H24A 0.9800 . ? 
C24 H24B 0.9800 . ? 
C24 H24C 0.9800 . ? 
C23B C24B 1.561(8) . ? 
C23B H23C 0.9900 . ? 
C23B H23D 0.9900 . ? 
C24B H24D 0.9800 . ? 
C24B H24E 0.9800 . ? 
C24B H24F 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 
C12 Fe1 C11B 44.8(3) . . ? 
C12 Fe1 C2 118.5(3) . . ? 
C11B Fe1 C2 109.83(15) . . ? 
C12 Fe1 C11 40.63(10) . . ? 
C11B Fe1 C11 4.2(3) . . ? 
C2 Fe1 C11 111.6(2) . . ? 
C12 Fe1 C14B 61.7(3) . . ? 
C11B Fe1 C14B 68.44(14) . . ? 
C2 Fe1 C14B 177.5(2) . . ? 
C11 Fe1 C14B 66.8(3) . . ? 
C12 Fe1 C13 40.58(10) . . ? 
C11B Fe1 C13 71.7(3) . . ? 
C2 Fe1 C13 149.3(3) . . ? 
C11 Fe1 C13 68.15(15) . . ? 
C14B Fe1 C13 32.4(3) . . ? 
C12 Fe1 C5 170.2(3) . . ? 
C11B Fe1 C5 141.76(17) . . ? 
C2 Fe1 C5 68.53(10) . . ? 
C11 Fe1 C5 145.8(3) . . ? 
C14B Fe1 C5 111.62(19) . . ? 
C13 Fe1 C5 130.0(3) . . ? 
C12 Fe1 C3 111.9(3) . . ? 
C11B Fe1 C3 136.43(16) . . ? 
C2 Fe1 C3 40.74(9) . . ? 
C11 Fe1 C3 135.4(3) . . ? 
C14B Fe1 C3 141.72(18) . . ? 
C13 Fe1 C3 116.6(3) . . ? 
C5 Fe1 C3 68.36(9) . . ? 
C12 Fe1 C1 148.8(3) . . ? 
C11B Fe1 C1 111.98(17) . . ? 
C2 Fe1 C1 40.72(11) . . ? 
C11 Fe1 C1 115.9(2) . . ? 
C14B Fe1 C1 137.9(2) . . ? 
C13 Fe1 C1 168.9(3) . . ? 
C5 Fe1 C1 40.93(9) . . ? 
C3 Fe1 C1 68.56(9) . . ? 
C12 Fe1 C15B 66.7(3) . . ? 
C11B Fe1 C15B 40.58(13) . . ? 
C2 Fe1 C15B 137.12(17) . . ? 
C11 Fe1 C15B 41.7(4) . . ? 
C14B Fe1 C15B 40.44(14) . . ? 
C13 Fe1 C15B 64.2(3) . . ? 
C5 Fe1 C15B 113.58(16) . . ? 
C3 Fe1 C15B 176.90(17) . . ? 
C1 Fe1 C15B 111.14(17) . . ? 
C12 Fe1 C4 133.3(3) . . ? 
C11B Fe1 C4 176.77(17) . . ? 
C2 Fe1 C4 68.37(8) . . ? 
C11 Fe1 C4 173.6(3) . . ? 
C14B Fe1 C4 113.45(14) . . ? 
C13 Fe1 C4 108.4(2) . . ? 
C5 Fe1 C4 40.60(10) . . ? 
C3 Fe1 C4 40.50(10) . . ? 
C1 Fe1 C4 68.56(9) . . ? 
C15B Fe1 C4 142.51(16) . . ? 
C12 Fe1 C13B 32.1(3) . . ? 
C11B Fe1 C13B 68.12(16) . . ? 
C2 Fe1 C13B 140.5(2) . . ? 
C11 Fe1 C13B 64.3(3) . . ? 
C14B Fe1 C13B 40.89(17) . . ? 
C13 Fe1 C13B 9.9(3) . . ? 
C5 Fe1 C13B 138.3(2) . . ? 
C3 Fe1 C13B 112.30(17) . . ? 
C1 Fe1 C13B 178.7(2) . . ? 
C15B Fe1 C13B 68.05(16) . . ? 
C4 Fe1 C13B 111.41(17) . . ? 
C23B P1 C21 104.2(5) . . ? 
C23 P1 C21 98.6(14) . . ? 
C23B P1 C6 99.7(2) . . ? 
C23 P1 C6 103.1(7) . . ? 
C21 P1 C6 101.00(13) . . ? 
C2 C1 C5 107.47(18) . . ? 
C2 C1 C6 127.8(2) . . ? 
C5 C1 C6 124.6(2) . . ? 
C2 C1 Fe1 69.39(12) . . ? 
C5 C1 Fe1 69.45(12) . . ? 
C6 C1 Fe1 129.33(16) . . ? 
C3 C2 C1 108.30(19) . . ? 
C3 C2 C7 124.9(3) . . ? 
C1 C2 C7 126.8(2) . . ? 
C3 C2 Fe1 69.85(12) . . ? 
C1 C2 Fe1 69.89(12) . . ? 
C7 C2 Fe1 127.49(16) . . ? 
C4 C3 C2 108.0(2) . . ? 
C4 C3 C8 125.3(2) . . ? 
C2 C3 C8 126.6(2) . . ? 
C4 C3 Fe1 69.88(12) . . ? 
C2 C3 Fe1 69.41(12) . . ? 
C8 C3 Fe1 128.48(17) . . ? 
C3 C4 C5 108.15(18) . . ? 
C3 C4 C9 125.6(3) . . ? 
C5 C4 C9 126.2(3) . . ? 
C3 C4 Fe1 69.62(12) . . ? 
C5 C4 Fe1 69.51(12) . . ? 
C9 C4 Fe1 128.73(17) . . ? 
C4 C5 C1 108.06(19) . . ? 
C4 C5 C10 126.6(2) . . ? 
C1 C5 C10 125.3(2) . . ? 
C4 C5 Fe1 69.89(13) . . ? 
C1 C5 Fe1 69.62(12) . . ? 
C10 C5 Fe1 128.53(18) . . ? 
C1 C6 P1 111.19(16) . . ? 
C1 C6 H6A 109.4 . . ? 
P1 C6 H6A 109.4 . . ? 
C1 C6 H6B 109.4 . . ? 
P1 C6 H6B 109.4 . . ? 
H6A C6 H6B 108.0 . . ? 
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 . . ? 
C12 C11 C15 108.0 . . ? 
C12 C11 C16 126.0 . . ? 
C15 C11 C16 126.0 . . ? 
C12 C11 Fe1 69.46(17) . . ? 
C15 C11 Fe1 70.33(17) . . ? 
C16 C11 Fe1 125.79(16) . . ? 
C11 C12 C13 108.0 . . ? 
C11 C12 C17 126.0 . . ? 
C13 C12 C17 126.0 . . ? 
C11 C12 Fe1 69.91(18) . . ? 
C13 C12 Fe1 70.11(17) . . ? 
C17 C12 Fe1 125.55(16) . . ? 
C12 C13 C14 108.0 . . ? 
C12 C13 C18 117.8 . . ? 
C14 C13 C18 134.2 . . ? 
C12 C13 Fe1 69.31(17) . . ? 
C14 C13 Fe1 70.30(17) . . ? 
C18 C13 Fe1 125.90(17) . . ? 
C15 C14 C13 108.0 . . ? 
C15 C14 C19 126.0 . . ? 
C13 C14 C19 126.0 . . ? 
C15 C14 Fe1 69.77(18) . . ? 
C13 C14 Fe1 69.35(17) . . ? 
C19 C14 Fe1 126.45(16) . . ? 
C14 C15 C11 108.0 . . ? 
C14 C15 C20 126.0 . . ? 
C11 C15 C20 126.0 . . ? 
C14 C15 Fe1 69.99(17) . . ? 
C11 C15 Fe1 69.25(17) . . ? 
C20 C15 Fe1 126.33(16) . . ? 
C15B C11B C12B 108.2(3) . . ? 
C15B C11B C16B 126.0(4) . . ? 
C12B C11B C16B 125.6(4) . . ? 
C15B C11B Fe1 70.06(18) . . ? 
C12B C11B Fe1 69.96(19) . . ? 
C16B C11B Fe1 129.0(3) . . ? 
C13B C12B C11B 107.3(3) . . ? 
C13B C12B C17B 126.2(4) . . ? 
C11B C12B C17B 126.3(4) . . ? 
C13B C12B Fe1 69.8(2) . . ? 
C11B C12B Fe1 69.14(19) . . ? 
C17B C12B Fe1 129.2(3) . . ? 
C12B C13B C14B 108.7(3) . . ? 
C12B C13B C18B 127.1(5) . . ? 
C14B C13B C18B 124.2(6) . . ? 
C12B C13B Fe1 69.9(2) . . ? 
C14B C13B Fe1 69.4(2) . . ? 
C18B C13B Fe1 128.5(3) . . ? 
C15B C14B C13B 107.5(3) . . ? 
C15B C14B C19B 126.9(5) . . ? 
C13B C14B C19B 125.5(4) . . ? 
C15B C14B Fe1 69.98(19) . . ? 
C13B C14B Fe1 69.7(2) . . ? 
C19B C14B Fe1 128.9(3) . . ? 
C11B C15B C14B 108.3(3) . . ? 
C11B C15B C20B 125.3(4) . . ? 
C14B C15B C20B 126.2(4) . . ? 
C11B C15B Fe1 69.36(18) . . ? 
C14B C15B Fe1 69.57(19) . . ? 
C20B C15B Fe1 130.0(3) . . ? 
C11B C16B H16D 109.5 . . ? 
C11B C16B H16E 109.5 . . ? 
H16D C16B H16E 109.5 . . ? 
C11B C16B H16F 109.5 . . ? 
H16D C16B H16F 109.5 . . ? 
H16E C16B H16F 109.5 . . ? 
C12B C17B H17D 109.5 . . ? 
C12B C17B H17E 109.5 . . ? 
H17D C17B H17E 109.5 . . ? 
C12B C17B H17F 109.5 . . ? 
H17D C17B H17F 109.5 . . ? 
H17E C17B H17F 109.5 . . ? 
C13B C18B H18D 109.5 . . ? 
C13B C18B H18E 109.5 . . ? 
H18D C18B H18E 109.5 . . ? 
C13B C18B H18F 109.5 . . ? 
H18D C18B H18F 109.5 . . ? 
H18E C18B H18F 109.5 . . ? 
C14B C19B H19D 109.5 . . ? 
C14B C19B H19E 109.5 . . ? 
H19D C19B H19E 109.5 . . ? 
C14B C19B H19F 109.5 . . ? 
H19D C19B H19F 109.5 . . ? 
H19E C19B H19F 109.5 . . ? 
C15B C20B H20D 109.5 . . ? 
C15B C20B H20E 109.5 . . ? 
H20D C20B H20E 109.5 . . ? 
C15B C20B H20F 109.5 . . ? 
H20D C20B H20F 109.5 . . ? 
H20E C20B H20F 109.5 . . ? 
C22 C21 P1 118.5(3) . . ? 
C22 C21 H21A 107.7 . . ? 
P1 C21 H21A 107.7 . . ? 
C22 C21 H21B 107.7 . . ? 
P1 C21 H21B 107.7 . . ? 
H21A C21 H21B 107.1 . . ? 
C21 C22 H22A 109.5 . . ? 
C21 C22 H22B 109.5 . . ? 
H22A C22 H22B 109.5 . . ? 
C21 C22 H22C 109.5 . . ? 
H22A C22 H22C 109.5 . . ? 
H22B C22 H22C 109.5 . . ? 
C24 C23 P1 110.4(8) . . ? 
C24 C23 H23A 109.6 . . ? 
P1 C23 H23A 109.6 . . ? 
C24 C23 H23B 109.6 . . ? 
P1 C23 H23B 109.6 . . ? 
H23A C23 H23B 108.1 . . ? 
C24B C23B P1 110.8(4) . . ? 
C24B C23B H23C 109.5 . . ? 
P1 C23B H23C 109.5 . . ? 
C24B C23B H23D 109.5 . . ? 
P1 C23B H23D 109.5 . . ? 
H23C C23B H23D 108.1 . . ? 
C23B C24B H24D 109.5 . . ? 
C23B C24B H24E 109.5 . . ? 
H24D C24B H24E 109.5 . . ? 
C23B C24B H24F 109.5 . . ? 
H24D C24B H24F 109.5 . . ? 
H24E C24B H24F 109.5 . . ? 
 
_diffrn_measured_fraction_theta_max    0.998 
_diffrn_reflns_theta_full              27.17 
_diffrn_measured_fraction_theta_full   0.998 
_refine_diff_density_max    0.261 
_refine_diff_density_min   -0.196 
_refine_diff_density_rms    0.043 
_publ_requested_category         FM 
 
_publ_section_references 
; 
Bruker (2010). APEX2. Bruker AXS, Inc., Madison, Wisconsin, USA. 
 
Bruker (2005). SAINT, SHELXTL, XCIF, XPREP.  Bruker AXS, Inc., Madison, 
Wisconsin, USA. 
 
Bruker (2007).  SADABS, TWINABS. Bruker AXS, Inc., Madison, Wisconsin, USA. 
 
CrystalMaker (1994).  CrystalMaker, a crystal and molecular structures 
program for Mac and Windows. CrystalMaker Software Ltd., Oxford, England 
(www.crystalmaker.com). 
 
Flack, H. D. (1983), Acta Cryst. A39, 876-881. 
Flack, H. D. (2000), J. Appl. Cryst., 33, 1143-1148. 
 
Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122 
; 
 
_publ_section_figure_captions 
; 
Figure 1.  SHELXTL (Bruker, 2005) plot showing 35% probability ellipsoids 
for non-H atoms and circles of arbitrary size for H atoms. 
; 
 
_publ_section_exptl_prep 
; 
Crystals were grown from a mixture of methylene chloride and pentane. 
; 
 
_publ_section_exptl_refinement 
; 
 
A structural model consisting of the host was developed. This model 
converged with wR2 = 0.0788 and R1 = 0.0325 for 340 parameters with 
450 restraints against 5086 data. One of the cp* rings and one ethyl 
arm was modeled with disorder. Rigid-bond restraints (esd 0.01) were 
imposed on displacement parameters for all disordered sites and similar 
displacement amplitudes (esd 0.01) were imposed on disordered sites 
overlapping by less than the sum of van der Waals radii. The primary 
orientation of the disordered cp* ligand was constrained to ideal 
geometry. The other orientation was restrained to have the same geometry 
and bond distances (esd 0.01). Distances between like atom pairs in the 
ethyl group are restrained to possess the same value (esd 0.01). 
Methyl H atom positions, R-CH~3~, were optimized by rotation about R-C 
bonds with idealized C-H, R--H and H--H distances. Remaining H atoms 
were included as riding idealized contributors. Methyl H atom U's were 
assigned as 1.5 times U~eq~ of the carrier atom; remaining H atom U's 
were assigned as 1.2 times carrier U~eq~. On the basis of 2439 unmerged 
Friedel opposites, the fractional contribution of the racemic twin was 
refined and is reflected in the reported twin contribution (Flack, 1983 
& 2000). 
; 
 
 
 
loop_ 
 _exptl_crystal_face_index_h 
 _exptl_crystal_face_index_k 
 _exptl_crystal_face_index_l 
 _exptl_crystal_face_perp_dist 
    0.00   -1.00    0.00    0.1380 
    0.00    1.00    0.00    0.1480 
    0.00    0.00    1.00    0.0670 
    1.00    0.00   -6.00    0.1490 
    1.00    0.00    0.00    0.1710 
   -3.00    1.00   -1.00    0.1000 
    3.00   -4.00   -1.00    0.1770 
   -3.00   -1.00    1.00    0.1250 



 
# End of data block

data_Fc*PEt2BF4 
 
_audit_creation_method            SHELXL-97 
_audit_update_record 
; 
? 
; 
 
_chemical_name_systematic 
; 
? 
; 
 
_chemical_name_common            ? 
_chemical_melting_point          ? 
_chemical_formula_moiety         'C24 H39 Fe P, B F4' 
_chemical_formula_sum 
 'C24 H39 B F4 Fe P' 
_chemical_formula_structural     ? 
_chemical_formula_weight          501.18 
 
_chemical_absolute_configuration ? 
_chemical_formula_iupac          ? 
_chemical_formula_analytical     ? 
_chemical_compound_source        ? 
 
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' 
 'B'  'B'   0.0013   0.0007 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'F'  'F'   0.0171   0.0103 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'P'  'P'   0.1023   0.0942 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Fe'  'Fe'   0.3463   0.8444 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting           'Monoclinic' 
_symmetry_space_group_name_H-M   'P2(1)/n  ' 
_symmetry_space_group_name_Hall  '-P 2yn' 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, -y-1/2, z-1/2' 
 
_cell_length_a                    8.930(2) 
_cell_length_b                    28.249(6) 
_cell_length_c                    10.267(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  102.766(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      2525.9(10) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     193(2) 
_cell_measurement_reflns_used    9935 
_cell_measurement_theta_min        2.45 
_cell_measurement_theta_max       25.78 
_exptl_crystal_description       'prism' 
_exptl_crystal_colour            'orange' 
_exptl_crystal_size_max          0.37 
_exptl_crystal_size_mid          0.358 
_exptl_crystal_size_min          0.178 
_exptl_crystal_density_meas      ? 
_exptl_crystal_density_diffrn     1.318 
_exptl_crystal_density_method    'not measured' 
_exptl_crystal_F_000              1060 
_exptl_crystal_id                bm17pas 
 
_exptl_crystal_preparation 
; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (1 -3 0) scattering 
planes roughly normal to the spindle axis. 
; 
_exptl_absorpt_coefficient_mu     0.699 
_exptl_absorpt_correction_type   'integration' 
_exptl_absorpt_correction_T_min  0.8320 
_exptl_absorpt_correction_T_max  0.9204 
_exptl_absorpt_process_details   'SHELXTL/XPREP V2005/2 (Bruker, 2005)' 
 
_exptl_special_details 
; 
One distinct cell was identified using APEX2 (Bruker, 2010).  Four 
frame series were integrated and filtered for statistical outliers 
using SAINT (Bruker, 2005) then corrected for absorption by 
integration using SHELXTL/XPREP V2005/2 (Bruker, 2005) before using 
SADABS (Bruker, 2005) to sort, merge, and scale 
the combined data. No decay correction was applied. 
; 
 
_diffrn_ambient_temperature       193(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_wavelength_id  bm17pas 
_diffrn_radiation_type           'MoK\a' 
_diffrn_radiation_source         'normal-focus sealed tube' 
_diffrn_radiation_monochromator  'graphite' 
_diffrn_measurement_device_type   ? 
_diffrn_measurement_device       'Siemens Platform/ApexII CCD' 
_diffrn_measurement_method       'profile data from \w scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number            28456 
 
_diffrn_reflns_av_R_equivalents   0.0295 
_diffrn_reflns_av_sigmaI/netI     0.0200 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        -34 
_diffrn_reflns_limit_k_max        34 
_diffrn_reflns_limit_l_min        -12 
_diffrn_reflns_limit_l_max        12 
_diffrn_reflns_theta_min          2.16 
_diffrn_reflns_theta_max          25.80 
_reflns_number_total              4864 
_reflns_number_gt                 4293 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection       'APEX2 V2010.11-3 (Bruker, 2010)' 
 
 
_computing_cell_refinement       'SAINT V7.68A (Bruker, 2005)' 
_computing_data_reduction 
; 
SAINT V7.68A, XPREP V2005/2, SADABS V2007/4, TWINABS V2007/5 
(Bruker, 2005 & 2007) 
; 
_computing_structure_solution    'SHELXTL V6.12 (Bruker, 2005)' 
_computing_structure_refinement  'SHELXTL V6.12 (Bruker, 2005)' 
_computing_molecular_graphics 
; 
SHELXTL V6.12 (Bruker, 2005), CrystalMaker v2.1.3 (CrystalMaker, 1994) 
; 
_computing_publication_material  'XCIF V6.12 (Bruker, 2005)' 
 
_refine_special_details 
; 
Structure was phased by direct methods (Sheldrick, 2008).  Systematic 
conditions suggested the unambiguous space group. 
The space group choice was confirmed by successful convergence of the 
full-matrix least-squares refinement on F^2^.  The highest peaks in 
the final difference Fourier map were in the vicinity of atoms P1; the 
final map had no other significant features.  A final analysis of 
variance between observed and calculated structure factors showed little 
dependence on amplitude and some dependence on resolution. 
; 
 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
 'calc w=1/[\s^2^(Fo^2^)+(0.0531P)^2^+1.0528P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment    noref 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          4864 
_refine_ls_number_parameters      432 
_refine_ls_number_restraints      642 
_refine_ls_R_factor_all           0.0370 
_refine_ls_R_factor_gt            0.0320 
_refine_ls_wR_factor_ref          0.0928 
_refine_ls_wR_factor_gt           0.0887 
_refine_ls_goodness_of_fit_ref    1.038 
_refine_ls_restrained_S_all       1.040 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
 
_refine_ls_abs_structure_details ? 
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 0.72559(3) 0.163526(8) 0.23666(2) 0.02700(10) Uani 1 1 d . . . 
C1 C 0.7444(3) 0.19219(7) 0.4243(2) 0.0404(5) Uani 1 1 d . . . 
C2 C 0.8905(2) 0.17553(7) 0.4081(2) 0.0368(4) Uani 1 1 d . . . 
C3 C 0.9275(2) 0.20038(6) 0.29816(19) 0.0344(4) Uani 1 1 d . . . 
C4 C 0.8050(2) 0.23206(6) 0.24593(19) 0.0353(4) Uani 1 1 d . . . 
C5 C 0.6913(2) 0.22688(7) 0.3241(2) 0.0395(4) Uani 1 1 d . . . 
C6 C 0.6677(4) 0.17813(9) 0.5347(3) 0.0636(7) Uani 1 1 d . . . 
H6A H 0.7000 0.1996 0.6106 0.095 Uiso 1 1 calc R . . 
H6B H 0.6971 0.1457 0.5628 0.095 Uiso 1 1 calc R . . 
H6C H 0.5560 0.1799 0.5027 0.095 Uiso 1 1 calc R . . 
C7 C 0.9894(3) 0.13957(8) 0.4941(2) 0.0538(6) Uani 1 1 d . . . 
H7A H 1.0606 0.1557 0.5669 0.081 Uiso 1 1 calc R . . 
H7B H 1.0477 0.1217 0.4401 0.081 Uiso 1 1 calc R . . 
H7C H 0.9244 0.1178 0.5314 0.081 Uiso 1 1 calc R . . 
C8 C 1.0746(2) 0.19588(8) 0.2507(3) 0.0497(5) Uani 1 1 d . . . 
H8A H 1.1508 0.2180 0.3005 0.075 Uiso 1 1 calc R . . 
H8B H 1.0553 0.2033 0.1552 0.075 Uiso 1 1 calc R . . 
H8C H 1.1134 0.1634 0.2656 0.075 Uiso 1 1 calc R . . 
C9 C 0.7978(3) 0.26636(7) 0.1334(2) 0.0510(5) Uani 1 1 d . . . 
H9A H 0.8399 0.2969 0.1692 0.076 Uiso 1 1 calc R . . 
H9B H 0.6907 0.2705 0.0857 0.076 Uiso 1 1 calc R . . 
H9C H 0.8580 0.2541 0.0717 0.076 Uiso 1 1 calc R . . 
C10 C 0.5470(3) 0.25593(9) 0.3092(3) 0.0626(7) Uani 1 1 d . . . 
H10A H 0.5686 0.2844 0.3649 0.094 Uiso 1 1 calc R . . 
H10B H 0.4676 0.2371 0.3375 0.094 Uiso 1 1 calc R . . 
H10C H 0.5110 0.2652 0.2155 0.094 Uiso 1 1 calc R . . 
C11 C 0.6988(2) 0.09204(6) 0.21264(18) 0.0308(4) Uani 1 1 d . B . 
C12 C 0.5528(2) 0.11423(7) 0.20743(19) 0.0355(4) Uani 1 1 d . . . 
C13 C 0.5273(2) 0.14710(7) 0.0987(2) 0.0398(4) Uani 1 1 d . . . 
C14 C 0.6563(2) 0.14514(7) 0.03708(19) 0.0364(4) Uani 1 1 d . . . 
C15 C 0.7630(2) 0.11119(6) 0.10769(18) 0.0336(4) Uani 1 1 d . . . 
C16 C 0.7678(2) 0.05330(6) 0.30838(19) 0.0354(4) Uani 1 1 d D . . 
H16A H 0.7384 0.0583 0.3949 0.042 Uiso 1 1 calc R A 1 
H16B H 0.8811 0.0549 0.3244 0.042 Uiso 1 1 calc R A 1 
C17 C 0.4442(3) 0.10350(8) 0.2967(3) 0.0517(6) Uani 1 1 d . . . 
H17A H 0.3678 0.0803 0.2530 0.078 Uiso 1 1 calc R . . 
H17B H 0.3921 0.1327 0.3136 0.078 Uiso 1 1 calc R . . 
H17C H 0.5019 0.0905 0.3815 0.078 Uiso 1 1 calc R . . 
C18 C 0.3857(3) 0.17671(9) 0.0517(3) 0.0620(7) Uani 1 1 d . . . 
H18A H 0.3095 0.1585 -0.0123 0.093 Uiso 1 1 calc R . . 
H18B H 0.4125 0.2054 0.0083 0.093 Uiso 1 1 calc R . . 
H18C H 0.3427 0.1855 0.1283 0.093 Uiso 1 1 calc R . . 
C19 C 0.6732(3) 0.17174(8) -0.0854(2) 0.0518(6) Uani 1 1 d . . . 
H19A H 0.6456 0.1510 -0.1636 0.078 Uiso 1 1 calc R . . 
H19B H 0.7799 0.1822 -0.0748 0.078 Uiso 1 1 calc R . . 
H19C H 0.6053 0.1994 -0.0978 0.078 Uiso 1 1 calc R . . 
C20 C 0.9104(3) 0.09683(8) 0.0720(2) 0.0458(5) Uani 1 1 d . . . 
H20A H 0.8900 0.0719 0.0041 0.069 Uiso 1 1 calc R . . 
H20B H 0.9819 0.0850 0.1518 0.069 Uiso 1 1 calc R . . 
H20C H 0.9557 0.1243 0.0367 0.069 Uiso 1 1 calc R . . 
P1 P 0.7058(8) -0.00345(16) 0.2464(5) 0.0692(15) Uani 0.365(5) 1 d PDU B 1 
C21 C 0.7753(10) -0.0154(2) 0.0994(5) 0.0431(16) Uani 0.365(5) 1 d PDU B 1 
H21A H 0.7324 0.0085 0.0305 0.052 Uiso 0.365(5) 1 calc PR B 1 
H21B H 0.8884 -0.0119 0.1206 0.052 Uiso 0.365(5) 1 calc PR B 1 
C22 C 0.7342(10) -0.0648(2) 0.0420(7) 0.0575(19) Uani 0.365(5) 1 d PDU B 1 
H22A H 0.7596 -0.0672 -0.0459 0.086 Uiso 0.365(5) 1 calc PR B 1 
H22B H 0.6240 -0.0703 0.0329 0.086 Uiso 0.365(5) 1 calc PR B 1 
H22C H 0.7925 -0.0885 0.1021 0.086 Uiso 0.365(5) 1 calc PR B 1 
C23 C 0.720(3) -0.0499(6) 0.3680(16) 0.050(3) Uani 0.365(5) 1 d PDU B 1 
H23A H 0.8287 -0.0593 0.3975 0.060 Uiso 0.365(5) 1 calc PR B 1 
H23B H 0.6859 -0.0373 0.4469 0.060 Uiso 0.365(5) 1 calc PR B 1 
C24 C 0.624(3) -0.0939(7) 0.317(2) 0.056(4) Uani 0.365(5) 1 d PDU B 1 
H24A H 0.6345 -0.1170 0.3899 0.084 Uiso 0.365(5) 1 calc PR B 1 
H24B H 0.6612 -0.1078 0.2429 0.084 Uiso 0.365(5) 1 calc PR B 1 
H24C H 0.5162 -0.0849 0.2871 0.084 Uiso 0.365(5) 1 calc PR B 1 
P1B P 0.6636(2) -0.00195(8) 0.2600(2) 0.0353(4) Uani 0.635(5) 1 d PDU B 2 
C21B C 0.6643(5) -0.01894(13) 0.0900(3) 0.0497(10) Uani 0.635(5) 1 d PDU B 2 
H21C H 0.5821 -0.0425 0.0591 0.060 Uiso 0.635(5) 1 calc PR B 2 
H21D H 0.6413 0.0092 0.0315 0.060 Uiso 0.635(5) 1 calc PR B 2 
C22B C 0.8174(5) -0.03985(19) 0.0767(4) 0.0600(12) Uani 0.635(5) 1 d PDU B 2 
H22D H 0.8122 -0.0483 -0.0167 0.090 Uiso 0.635(5) 1 calc PR B 2 
H22E H 0.8395 -0.0682 0.1326 0.090 Uiso 0.635(5) 1 calc PR B 2 
H22F H 0.8990 -0.0165 0.1057 0.090 Uiso 0.635(5) 1 calc PR B 2 
C23B C 0.7440(16) -0.0489(3) 0.3737(11) 0.056(2) Uani 0.635(5) 1 d PDU B 2 
H23C H 0.8474 -0.0572 0.3606 0.067 Uiso 0.635(5) 1 calc PR B 2 
H23D H 0.7546 -0.0380 0.4669 0.067 Uiso 0.635(5) 1 calc PR B 2 
C24B C 0.6397(15) -0.0925(4) 0.3487(13) 0.053(2) Uani 0.635(5) 1 d PDU B 2 
H24D H 0.5346 -0.0833 0.3516 0.079 Uiso 0.635(5) 1 calc PR B 2 
H24E H 0.6769 -0.1162 0.4178 0.079 Uiso 0.635(5) 1 calc PR B 2 
H24F H 0.6407 -0.1058 0.2608 0.079 Uiso 0.635(5) 1 calc PR B 2 
B1 B 0.2282(13) -0.0252(4) 0.3020(12) 0.055(2) Uani 0.327(16) 1 d PDU C 1 
F1 F 0.1247(14) -0.0592(5) 0.3213(17) 0.095(3) Uani 0.327(16) 1 d PDU C 1 
F2 F 0.1564(15) 0.0184(3) 0.2847(14) 0.074(2) Uani 0.327(16) 1 d PDU C 1 
F3 F 0.2876(17) -0.0360(6) 0.1921(13) 0.074(3) Uani 0.327(16) 1 d PDU C 1 
F4 F 0.3484(14) -0.0245(6) 0.4130(12) 0.052(3) Uani 0.327(16) 1 d PDU C 1 
B1B B 0.2117(11) -0.0296(3) 0.2959(9) 0.0498(19) Uani 0.412(16) 1 d PDU D 2 
F1B F 0.1193(12) -0.0694(3) 0.2656(11) 0.077(2) Uani 0.412(16) 1 d PDU D 2 
F2B F 0.1238(13) 0.0084(4) 0.3176(13) 0.075(3) Uani 0.412(16) 1 d PDU D 2 
F3B F 0.2777(16) -0.0197(5) 0.1889(10) 0.066(3) Uani 0.412(16) 1 d PDU D 2 
F4B F 0.3248(13) -0.0382(5) 0.4084(11) 0.065(2) Uani 0.412(16) 1 d PDU D 2 
B1C B 0.2127(12) -0.0267(4) 0.3146(11) 0.056(2) Uani 0.260(10) 1 d PDU E 3 
F1C F 0.1923(17) -0.0743(3) 0.2869(14) 0.085(3) Uani 0.260(10) 1 d PDU E 3 
F2C F 0.0880(9) -0.0120(5) 0.3632(10) 0.072(3) Uani 0.260(10) 1 d PDU E 3 
F3C F 0.2208(15) -0.0024(4) 0.2004(11) 0.076(3) Uani 0.260(10) 1 d PDU E 3 
F4C F 0.3452(15) -0.0188(8) 0.4107(15) 0.075(4) Uani 0.260(10) 1 d PDU E 3 
 
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Fe1 0.02842(15) 0.02302(15) 0.03229(16) 0.00391(9) 0.01255(11) 0.00186(9) 
C1 0.0536(12) 0.0335(10) 0.0403(10) -0.0050(8) 0.0240(9) -0.0050(9) 
C2 0.0435(11) 0.0271(9) 0.0382(10) -0.0011(7) 0.0059(8) -0.0033(8) 
C3 0.0344(10) 0.0274(9) 0.0437(11) -0.0031(8) 0.0137(8) -0.0036(7) 
C4 0.0414(11) 0.0241(9) 0.0439(11) 0.0012(7) 0.0170(8) -0.0013(7) 
C5 0.0444(11) 0.0283(9) 0.0522(12) -0.0038(8) 0.0242(9) 0.0037(8) 
C6 0.091(2) 0.0606(15) 0.0520(14) -0.0042(12) 0.0432(14) -0.0108(14) 
C7 0.0593(14) 0.0407(12) 0.0506(13) 0.0067(10) -0.0111(11) -0.0040(10) 
C8 0.0339(11) 0.0468(12) 0.0731(15) -0.0073(11) 0.0219(10) -0.0064(9) 
C9 0.0656(15) 0.0316(10) 0.0593(14) 0.0126(9) 0.0216(11) -0.0024(10) 
C10 0.0557(14) 0.0468(13) 0.0942(19) -0.0065(13) 0.0357(14) 0.0157(11) 
C11 0.0361(9) 0.0247(8) 0.0316(9) 0.0011(7) 0.0077(7) -0.0018(7) 
C12 0.0317(9) 0.0323(9) 0.0433(11) 0.0074(8) 0.0096(8) -0.0036(7) 
C13 0.0320(10) 0.0377(10) 0.0476(11) 0.0109(9) 0.0042(8) -0.0030(8) 
C14 0.0422(11) 0.0337(10) 0.0325(10) 0.0043(8) 0.0068(8) -0.0051(8) 
C15 0.0405(10) 0.0295(9) 0.0320(9) -0.0019(7) 0.0108(8) -0.0017(8) 
C16 0.0461(11) 0.0258(9) 0.0342(10) 0.0019(7) 0.0086(8) 0.0027(8) 
C17 0.0399(12) 0.0514(13) 0.0691(15) 0.0168(11) 0.0237(11) -0.0030(10) 
C18 0.0377(12) 0.0623(15) 0.0804(18) 0.0278(13) 0.0008(12) 0.0055(11) 
C19 0.0676(15) 0.0505(13) 0.0361(11) 0.0096(9) 0.0091(10) -0.0107(11) 
C20 0.0540(13) 0.0433(11) 0.0465(12) -0.0061(9) 0.0251(10) 0.0050(9) 
P1 0.153(4) 0.0223(11) 0.0407(13) -0.0025(8) 0.039(2) -0.003(2) 
C21 0.065(5) 0.036(3) 0.028(3) -0.006(2) 0.010(3) 0.001(3) 
C22 0.086(5) 0.041(3) 0.046(3) -0.019(3) 0.015(3) -0.014(3) 
C23 0.073(6) 0.038(5) 0.041(5) -0.006(4) 0.015(4) -0.005(4) 
C24 0.083(7) 0.030(5) 0.056(8) -0.001(4) 0.017(6) -0.019(5) 
P1B 0.0488(7) 0.0253(6) 0.0299(8) 0.0020(5) 0.0044(5) -0.0005(4) 
C21B 0.059(3) 0.050(2) 0.0359(18) -0.0005(14) 0.0017(17) -0.0116(18) 
C22B 0.074(3) 0.065(3) 0.046(2) -0.012(2) 0.024(2) -0.003(3) 
C23B 0.094(5) 0.026(3) 0.042(3) 0.010(2) 0.005(3) 0.007(3) 
C24B 0.067(4) 0.038(3) 0.059(6) 0.012(3) 0.026(4) 0.008(3) 
B1 0.063(4) 0.060(4) 0.043(4) 0.010(4) 0.010(4) -0.003(4) 
F1 0.104(5) 0.094(6) 0.087(6) 0.028(4) 0.022(5) -0.039(4) 
F2 0.069(5) 0.071(4) 0.081(5) 0.032(3) 0.014(3) 0.008(3) 
F3 0.095(4) 0.086(6) 0.040(3) 0.003(4) 0.009(3) -0.008(5) 
F4 0.058(5) 0.066(6) 0.034(4) -0.004(4) 0.011(4) 0.015(4) 
B1B 0.055(3) 0.053(3) 0.041(3) 0.010(3) 0.010(3) -0.002(3) 
F1B 0.088(4) 0.075(4) 0.073(4) -0.003(3) 0.028(4) -0.026(3) 
F2B 0.066(5) 0.079(5) 0.073(5) 0.001(4) 0.001(4) 0.020(4) 
F3B 0.084(5) 0.075(6) 0.037(3) 0.013(4) 0.013(3) -0.025(4) 
F4B 0.072(4) 0.082(6) 0.038(3) 0.008(3) 0.005(3) 0.025(4) 
B1C 0.062(4) 0.063(4) 0.042(4) 0.013(4) 0.011(4) -0.006(4) 
F1C 0.089(6) 0.054(4) 0.107(6) 0.017(4) 0.015(6) -0.006(4) 
F2C 0.052(4) 0.101(6) 0.064(4) -0.002(4) 0.010(3) 0.016(4) 
F3C 0.082(5) 0.085(5) 0.057(4) 0.025(4) 0.007(4) -0.011(4) 
F4C 0.064(6) 0.093(7) 0.059(6) 0.006(5) -0.007(5) 0.012(6) 
 
_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 2.0419(18) . ? 
Fe1 C12 2.0507(18) . ? 
Fe1 C5 2.0553(19) . ? 
Fe1 C3 2.0566(19) . ? 
Fe1 C4 2.0567(18) . ? 
Fe1 C2 2.058(2) . ? 
Fe1 C15 2.0605(18) . ? 
Fe1 C13 2.061(2) . ? 
Fe1 C1 2.062(2) . ? 
Fe1 C14 2.072(2) . ? 
C1 C5 1.424(3) . ? 
C1 C2 1.431(3) . ? 
C1 C6 1.501(3) . ? 
C2 C3 1.429(3) . ? 
C2 C7 1.499(3) . ? 
C3 C4 1.424(3) . ? 
C3 C8 1.504(3) . ? 
C4 C5 1.434(3) . ? 
C4 C9 1.498(3) . ? 
C5 C10 1.507(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 C15 1.433(3) . ? 
C11 C12 1.437(3) . ? 
C11 C16 1.508(2) . ? 
C12 C13 1.431(3) . ? 
C12 C17 1.505(3) . ? 
C13 C14 1.432(3) . ? 
C13 C18 1.504(3) . ? 
C14 C15 1.431(3) . ? 
C14 C19 1.501(3) . ? 
C15 C20 1.498(3) . ? 
C16 P1 1.768(5) . ? 
C16 P1B 1.828(3) . ? 
C16 H16A 0.9900 . ? 
C16 H16B 0.9900 . ? 
C17 H17A 0.9800 . ? 
C17 H17B 0.9800 . ? 
C17 H17C 0.9800 . ? 
C18 H18A 0.9800 . ? 
C18 H18B 0.9800 . ? 
C18 H18C 0.9800 . ? 
C19 H19A 0.9800 . ? 
C19 H19B 0.9800 . ? 
C19 H19C 0.9800 . ? 
C20 H20A 0.9800 . ? 
C20 H20B 0.9800 . ? 
C20 H20C 0.9800 . ? 
P1 C21 1.787(6) . ? 
P1 C23 1.796(7) . ? 
C21 C22 1.528(6) . ? 
C21 H21A 0.9900 . ? 
C21 H21B 0.9900 . ? 
C22 H22A 0.9800 . ? 
C22 H22B 0.9800 . ? 
C22 H22C 0.9800 . ? 
C23 C24 1.531(7) . ? 
C23 H23A 0.9900 . ? 
C23 H23B 0.9900 . ? 
C24 H24A 0.9800 . ? 
C24 H24B 0.9800 . ? 
C24 H24C 0.9800 . ? 
P1B C23B 1.806(5) . ? 
P1B C21B 1.811(4) . ? 
C21B C22B 1.523(5) . ? 
C21B H21C 0.9900 . ? 
C21B H21D 0.9900 . ? 
C22B H22D 0.9800 . ? 
C22B H22E 0.9800 . ? 
C22B H22F 0.9800 . ? 
C23B C24B 1.532(6) . ? 
C23B H23C 0.9900 . ? 
C23B H23D 0.9900 . ? 
C24B H24D 0.9800 . ? 
C24B H24E 0.9800 . ? 
C24B H24F 0.9800 . ? 
B1 F1 1.377(7) . ? 
B1 F2 1.381(6) . ? 
B1 F4 1.382(6) . ? 
B1 F3 1.383(7) . ? 
B1B F2B 1.377(6) . ? 
B1B F4B 1.378(6) . ? 
B1B F3B 1.384(6) . ? 
B1B F1B 1.390(6) . ? 
B1C F3C 1.375(7) . ? 
B1C F1C 1.379(7) . ? 
B1C F2C 1.380(7) . ? 
B1C F4C 1.381(7) . ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
C11 Fe1 C12 41.12(7) . . ? 
C11 Fe1 C5 152.78(8) . . ? 
C12 Fe1 C5 118.40(8) . . ? 
C11 Fe1 C3 127.50(7) . . ? 
C12 Fe1 C3 165.66(8) . . ? 
C5 Fe1 C3 68.29(8) . . ? 
C11 Fe1 C4 165.11(7) . . ? 
C12 Fe1 C4 152.44(8) . . ? 
C5 Fe1 C4 40.81(7) . . ? 
C3 Fe1 C4 40.49(8) . . ? 
C11 Fe1 C2 107.98(7) . . ? 
C12 Fe1 C2 127.59(8) . . ? 
C5 Fe1 C2 68.30(8) . . ? 
C3 Fe1 C2 40.63(8) . . ? 
C4 Fe1 C2 68.36(8) . . ? 
C11 Fe1 C15 40.89(7) . . ? 
C12 Fe1 C15 69.03(8) . . ? 
C5 Fe1 C15 165.10(8) . . ? 
C3 Fe1 C15 107.76(7) . . ? 
C4 Fe1 C15 127.01(7) . . ? 
C2 Fe1 C15 118.75(8) . . ? 
C11 Fe1 C13 68.57(8) . . ? 
C12 Fe1 C13 40.74(7) . . ? 
C5 Fe1 C13 107.94(9) . . ? 
C3 Fe1 C13 152.45(8) . . ? 
C4 Fe1 C13 118.60(8) . . ? 
C2 Fe1 C13 165.56(8) . . ? 
C15 Fe1 C13 68.49(8) . . ? 
C11 Fe1 C1 118.97(7) . . ? 
C12 Fe1 C1 107.86(8) . . ? 
C5 Fe1 C1 40.47(8) . . ? 
C3 Fe1 C1 68.26(8) . . ? 
C4 Fe1 C1 68.35(8) . . ? 
C2 Fe1 C1 40.63(8) . . ? 
C15 Fe1 C1 152.97(8) . . ? 
C13 Fe1 C1 127.63(9) . . ? 
C11 Fe1 C14 68.36(7) . . ? 
C12 Fe1 C14 68.55(8) . . ? 
C5 Fe1 C14 127.56(8) . . ? 
C3 Fe1 C14 118.73(7) . . ? 
C4 Fe1 C14 107.84(8) . . ? 
C2 Fe1 C14 152.66(8) . . ? 
C15 Fe1 C14 40.53(8) . . ? 
C13 Fe1 C14 40.55(8) . . ? 
C1 Fe1 C14 165.33(8) . . ? 
C5 C1 C2 107.97(16) . . ? 
C5 C1 C6 126.4(2) . . ? 
C2 C1 C6 125.5(2) . . ? 
C5 C1 Fe1 69.50(11) . . ? 
C2 C1 Fe1 69.53(11) . . ? 
C6 C1 Fe1 130.16(16) . . ? 
C3 C2 C1 107.84(17) . . ? 
C3 C2 C7 126.09(19) . . ? 
C1 C2 C7 126.04(19) . . ? 
C3 C2 Fe1 69.62(11) . . ? 
C1 C2 Fe1 69.83(12) . . ? 
C7 C2 Fe1 127.51(14) . . ? 
C4 C3 C2 108.29(16) . . ? 
C4 C3 C8 125.78(18) . . ? 
C2 C3 C8 125.84(18) . . ? 
C4 C3 Fe1 69.76(11) . . ? 
C2 C3 Fe1 69.74(11) . . ? 
C8 C3 Fe1 128.83(14) . . ? 
C3 C4 C5 107.76(16) . . ? 
C3 C4 C9 126.56(18) . . ? 
C5 C4 C9 125.63(18) . . ? 
C3 C4 Fe1 69.75(10) . . ? 
C5 C4 Fe1 69.54(10) . . ? 
C9 C4 Fe1 128.13(15) . . ? 
C1 C5 C4 108.13(17) . . ? 
C1 C5 C10 126.06(19) . . ? 
C4 C5 C10 125.65(19) . . ? 
C1 C5 Fe1 70.03(11) . . ? 
C4 C5 Fe1 69.65(10) . . ? 
C10 C5 Fe1 129.52(17) . . ? 
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 . . ? 
C15 C11 C12 108.50(16) . . ? 
C15 C11 C16 126.20(17) . . ? 
C12 C11 C16 125.22(16) . . ? 
C15 C11 Fe1 70.25(10) . . ? 
C12 C11 Fe1 69.77(10) . . ? 
C16 C11 Fe1 128.23(13) . . ? 
C13 C12 C11 107.38(16) . . ? 
C13 C12 C17 126.35(18) . . ? 
C11 C12 C17 126.23(17) . . ? 
C13 C12 Fe1 70.02(11) . . ? 
C11 C12 Fe1 69.11(10) . . ? 
C17 C12 Fe1 127.80(15) . . ? 
C12 C13 C14 108.34(17) . . ? 
C12 C13 C18 126.07(19) . . ? 
C14 C13 C18 125.50(19) . . ? 
C12 C13 Fe1 69.24(11) . . ? 
C14 C13 Fe1 70.12(11) . . ? 
C18 C13 Fe1 128.99(17) . . ? 
C15 C14 C13 108.20(16) . . ? 
C15 C14 C19 125.49(19) . . ? 
C13 C14 C19 126.21(19) . . ? 
C15 C14 Fe1 69.32(10) . . ? 
C13 C14 Fe1 69.33(11) . . ? 
C19 C14 Fe1 129.78(15) . . ? 
C14 C15 C11 107.58(16) . . ? 
C14 C15 C20 125.46(17) . . ? 
C11 C15 C20 126.88(17) . . ? 
C14 C15 Fe1 70.15(11) . . ? 
C11 C15 Fe1 68.86(10) . . ? 
C20 C15 Fe1 128.84(14) . . ? 
C11 C16 P1 111.9(2) . . ? 
C11 C16 P1B 109.42(15) . . ? 
C11 C16 H16A 109.2 . . ? 
P1 C16 H16A 109.2 . . ? 
P1B C16 H16A 98.5 . . ? 
C11 C16 H16B 109.2 . . ? 
P1 C16 H16B 109.2 . . ? 
P1B C16 H16B 121.6 . . ? 
H16A C16 H16B 107.9 . . ? 
C12 C17 H17A 109.5 . . ? 
C12 C17 H17B 109.5 . . ? 
H17A C17 H17B 109.5 . . ? 
C12 C17 H17C 109.5 . . ? 
H17A C17 H17C 109.5 . . ? 
H17B C17 H17C 109.5 . . ? 
C13 C18 H18A 109.5 . . ? 
C13 C18 H18B 109.5 . . ? 
H18A C18 H18B 109.5 . . ? 
C13 C18 H18C 109.5 . . ? 
H18A C18 H18C 109.5 . . ? 
H18B C18 H18C 109.5 . . ? 
C14 C19 H19A 109.5 . . ? 
C14 C19 H19B 109.5 . . ? 
H19A C19 H19B 109.5 . . ? 
C14 C19 H19C 109.5 . . ? 
H19A C19 H19C 109.5 . . ? 
H19B C19 H19C 109.5 . . ? 
C15 C20 H20A 109.5 . . ? 
C15 C20 H20B 109.5 . . ? 
H20A C20 H20B 109.5 . . ? 
C15 C20 H20C 109.5 . . ? 
H20A C20 H20C 109.5 . . ? 
H20B C20 H20C 109.5 . . ? 
C16 P1 C21 109.6(3) . . ? 
C16 P1 C23 116.3(7) . . ? 
C21 P1 C23 117.8(8) . . ? 
C22 C21 P1 113.5(5) . . ? 
C22 C21 H21A 108.9 . . ? 
P1 C21 H21A 108.9 . . ? 
C22 C21 H21B 108.9 . . ? 
P1 C21 H21B 108.9 . . ? 
H21A C21 H21B 107.7 . . ? 
C24 C23 P1 114.1(12) . . ? 
C24 C23 H23A 108.7 . . ? 
P1 C23 H23A 108.7 . . ? 
C24 C23 H23B 108.7 . . ? 
P1 C23 H23B 108.7 . . ? 
H23A C23 H23B 107.6 . . ? 
C23B P1B C21B 110.1(5) . . ? 
C23B P1B C16 110.2(4) . . ? 
C21B P1B C16 112.25(18) . . ? 
C22B C21B P1B 112.5(3) . . ? 
C22B C21B H21C 109.1 . . ? 
P1B C21B H21C 109.1 . . ? 
C22B C21B H21D 109.1 . . ? 
P1B C21B H21D 109.1 . . ? 
H21C C21B H21D 107.8 . . ? 
C21B C22B H22D 109.5 . . ? 
C21B C22B H22E 109.5 . . ? 
H22D C22B H22E 109.5 . . ? 
C21B C22B H22F 109.5 . . ? 
H22D C22B H22F 109.5 . . ? 
H22E C22B H22F 109.5 . . ? 
C24B C23B P1B 110.0(7) . . ? 
C24B C23B H23C 109.7 . . ? 
P1B C23B H23C 109.7 . . ? 
C24B C23B H23D 109.7 . . ? 
P1B C23B H23D 109.7 . . ? 
H23C C23B H23D 108.2 . . ? 
C23B C24B H24D 109.5 . . ? 
C23B C24B H24E 109.5 . . ? 
H24D C24B H24E 109.5 . . ? 
C23B C24B H24F 109.5 . . ? 
H24D C24B H24F 109.5 . . ? 
H24E C24B H24F 109.5 . . ? 
F1 B1 F2 109.4(8) . . ? 
F1 B1 F4 108.3(8) . . ? 
F2 B1 F4 110.4(8) . . ? 
F1 B1 F3 110.7(8) . . ? 
F2 B1 F3 110.1(8) . . ? 
F4 B1 F3 107.9(8) . . ? 
F2B B1B F4B 109.9(7) . . ? 
F2B B1B F3B 109.2(7) . . ? 
F4B B1B F3B 109.8(7) . . ? 
F2B B1B F1B 109.6(7) . . ? 
F4B B1B F1B 109.5(6) . . ? 
F3B B1B F1B 108.7(6) . . ? 
F3C B1C F1C 109.9(8) . . ? 
F3C B1C F2C 110.9(8) . . ? 
F1C B1C F2C 106.7(8) . . ? 
F3C B1C F4C 109.3(9) . . ? 
F1C B1C F4C 111.0(9) . . ? 
F2C B1C F4C 109.0(9) . . ? 
 
_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              25.80 
_diffrn_measured_fraction_theta_full   1.000 
_diffrn_standards_number         ? 
_diffrn_standards_decay_%        ? 
_diffrn_standards_interval_time  ? 
 
_refine_diff_density_max    0.615 
_refine_diff_density_min   -0.291 
_refine_diff_density_rms    0.047 
_publ_requested_category         FM 
 
_publ_section_references 
; 
Bruker (2010). APEX2. Bruker AXS, Inc., Madison, Wisconsin, USA. 
 
Bruker (2005). SAINT, SHELXTL, XCIF, XPREP.  Bruker AXS, Inc., Madison, 
Wisconsin, USA. 
 
Bruker (2007).  SADABS, TWINABS. Bruker AXS, Inc., Madison, Wisconsin, USA. 
 
CrystalMaker (1994).  CrystalMaker, a crystal and molecular structures 
program for Mac and Windows. CrystalMaker Software Ltd., Oxford, England 
(www.crystalmaker.com). 
 
Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122 
; 
 
_publ_section_figure_captions 
; 
Figure 1.  SHELXTL (Bruker, 2005) plot showing 35% probability ellipsoids 
for non-H atoms and circles of arbitrary size for H atoms. 
; 
 
_publ_section_exptl_prep 
; 
Crystals were grown from a dichloromethane/pentane solution. 
; 
 
_publ_section_exptl_refinement 
; 
 
A structural model consisting of the ion pair was developed.  The 
BF4 counter ion was highly disordered.  The ion was modeled over 3 
sites with the occupancies addig to 1 (esd 0.001).  All like bond angles 
and distances were restrained to me similar (esd 0.02 and 0.01 /%A 
respectively).  The diethylphosphine on the cation was also disordered. 
like distances and angles for chemically equivalent atoms were restrained 
(esd 0.01 and 0.02 /%A respectively). Similar 
displacement amplitudes (esd 0.01) were imposed on disordered sites 
overlapping by less than the sum of van der Waals radii. 
H atom treatment - Methyl H atom positions, R-CH~3~, were optimized by 
rotation about R-C bonds with idealized C-H, R--H and H--H distances. 
Remaining H atoms were included as riding idealized 
contributors.  Methyl H atom U's were assigned as 
1.5 times U~eq~ of the carrier atom; remaining H atom U's were 
assigned as 1.2 times carrier U~eq~. 
; 
 

 
loop_ 
 _exptl_crystal_face_index_h 
 _exptl_crystal_face_index_k 
 _exptl_crystal_face_index_l 
 _exptl_crystal_face_perp_dist 
    0.00   -1.00   -1.00    0.0810 
    0.00    1.00    1.00    0.1020 
    0.00   -1.00    0.00    0.1810 
    0.00    1.00    0.00    0.1800 
    1.00   -2.00    0.00    0.1790 
    0.00    2.00    1.00    0.1130 
    1.00   -2.00    2.00    0.0890 
   -1.00    2.00   -2.00    0.1220 
   -1.00   -1.00    1.00    0.1050 
    1.00    1.00   -1.00    0.1730 
    1.00    2.00    1.00    0.1210 
    0.00    1.00   -1.00    0.0770 
    0.00   -1.00    1.00    0.0890 
    1.00    1.00    0.00    0.1400 

# End of data block
 
data_Molecule1
 
_audit_creation_method            SHELXL-2012 
_audit_update_record 
; 
? 
; 
 
_chemical_name_systematic 
; 
? 
; 
 
_chemical_name_common            ? 
_chemical_melting_point          ? 
_chemical_formula_moiety 
; 
(C62 H72 Fe3 N O3 P3 S2), 1/3(C4 H10 O) 
; 
_chemical_formula_sum 
 'C63.33 H75.33 Fe3 N O3.33 P3 S2' 
_chemical_formula_structural     ? 
_chemical_formula_weight          1228.49 
 
_chemical_absolute_configuration ? 
_chemical_formula_iupac          ? 
_chemical_formula_analytical     ? 
_chemical_compound_source        ? 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0061   0.0033 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'P'  'P'   0.1023   0.0942 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'S'  'S'   0.1246   0.1234 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Fe'  'Fe'   0.3463   0.8444 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_space_group_crystal_system       trigonal 
_space_group_IT_number            148 
_space_group_name_H-M_alt         'R -3 :H' 
_space_group_name_Hall            '-R 3' 
 
_shelx_space_group_comment 
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
; 
 
loop_ 
 _space_group_symop_operation_xyz 
 'x, y, z' 
 '-y, x-y, z' 
 '-x+y, -x, z' 
 'x+2/3, y+1/3, z+1/3' 
 '-y+2/3, x-y+1/3, z+1/3' 
 '-x+y+2/3, -x+1/3, z+1/3' 
 'x+1/3, y+2/3, z+2/3' 
 '-y+1/3, x-y+2/3, z+2/3' 
 '-x+y+1/3, -x+2/3, z+2/3' 
 '-x, -y, -z' 
 'y, -x+y, -z' 
 'x-y, x, -z' 
 '-x+2/3, -y+1/3, -z+1/3' 
 'y+2/3, -x+y+1/3, -z+1/3' 
 'x-y+2/3, x+1/3, -z+1/3' 
 '-x+1/3, -y+2/3, -z+2/3' 
 'y+1/3, -x+y+2/3, -z+2/3' 
 'x-y+1/3, x+2/3, -z+2/3' 
 
_cell_length_a                    37.6828(18) 
_cell_length_b                    37.6828(18) 
_cell_length_c                    22.160(2) 
_cell_angle_alpha                 90 
_cell_angle_beta                  90 
_cell_angle_gamma                 120 
_cell_volume                      27252(4) 
_cell_formula_units_Z             18 
_cell_measurement_temperature     188(2) 
_cell_measurement_reflns_used    9188 
_cell_measurement_theta_min        2.16 
_cell_measurement_theta_max       22.66 
_exptl_crystal_description       'prism' 
_exptl_crystal_colour            'red' 
_exptl_crystal_density_meas      ? 
_exptl_crystal_density_method    'not measured' 
_exptl_crystal_density_diffrn     1.347 
_exptl_crystal_F_000              11592 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max          0.474 
_exptl_crystal_size_mid          0.242 
_exptl_crystal_size_min          0.108 
_exptl_crystal_id                bm43vasq 
 
_exptl_crystal_preparation 
; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (1, -4, -2) scattering 
planes roughly normal to the spindle axis. 
; 
_exptl_absorpt_coefficient_mu     0.903 
_shelx_estimated_absorpt_T_min    0.674 
_shelx_estimated_absorpt_T_max    0.909 
_exptl_absorpt_correction_type   'integration' 
_exptl_absorpt_correction_T_min  0.7896 
_exptl_absorpt_correction_T_max  0.9196 
_exptl_absorpt_process_details   'SHELXTL/XPREP V2005/2 (Bruker, 2005)' 
 
_exptl_special_details 
; 
One distinct cell was identified using APEX2 (Bruker, 2010).  Two 
frame series were integrated and filtered for statistical outliers 
using SAINT (Bruker, 2005) then corrected for absorption by 
integration using SHELXTL/XPREP V2005/2 (Bruker, 2005) before using 
SAINT/SADABS (Bruker, 2005) to sort, merge, and scale 
the combined data.  No decay correction was applied. 
; 
 
_diffrn_ambient_temperature       188(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_wavelength_id  bm43vasq 
_diffrn_radiation_type           'MoK\a' 
_diffrn_radiation_source         'normal-focus sealed tube' 
_diffrn_radiation_monochromator  'graphite' 
_diffrn_source                    ? 
_diffrn_standards_number         ? 
_diffrn_standards_decay_%        ? 
_diffrn_standards_interval_time  ? 
 
_diffrn_measurement_device_type   ? 
_diffrn_measurement_device       'Siemens Platform/ApexII CCD' 
_diffrn_measurement_method       'profile data from \f and \w scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number            49220 
 
_diffrn_reflns_av_unetI/netI      0.0502 
_diffrn_reflns_av_R_equivalents   0.0478 
_diffrn_reflns_limit_h_min        -33 
_diffrn_reflns_limit_h_max        45 
_diffrn_reflns_limit_k_min        -45 
_diffrn_reflns_limit_k_max        41 
_diffrn_reflns_limit_l_min        -26 
_diffrn_reflns_limit_l_max        26 
_diffrn_reflns_theta_min          1.550 
_diffrn_reflns_theta_max          25.362 
_diffrn_reflns_theta_full         25.242 
_diffrn_measured_fraction_theta_max   0.997 
_diffrn_measured_fraction_theta_full  1.000 
_diffrn_reflns_Laue_measured_fraction_max    0.997 
_diffrn_reflns_Laue_measured_fraction_full   1.000 
_diffrn_reflns_point_group_measured_fraction_max   0.997 
_diffrn_reflns_point_group_measured_fraction_full  1.000 
_reflns_number_total              11085 
_reflns_number_gt                 7016 
_reflns_threshold_expression      'I > 2\s(I)' 
_reflns_Friedel_coverage          0.000 
_reflns_Friedel_fraction_max      . 
_reflns_Friedel_fraction_full     . 
 
_reflns_special_details 
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
 
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
; 
 
_computing_data_collection       'APEX2 V2010.11-3 (Bruker, 2010)' 
 
 
_computing_cell_refinement       'SAINT V7.68A (Bruker, 2005)' 
_computing_data_reduction 
; 
SAINT V7.68A, XPREP V6.12, SADABS V2008/1, TWINABS V2008/2 
(Bruker, 2005 & 2007) 
; 
_computing_structure_solution    'SHELX-2013v9 (Sheldrick, 2013)' 
_computing_structure_refinement  'SHELX-2013v9 (Sheldrick, 2013)' 
_computing_molecular_graphics 
; 
SHELXTL V6.12 (Bruker, 2005), CrystalMaker v2.1.3 (CrystalMaker, 1994) 
; 
_computing_publication_material  'XCIF V6.12 (Bruker, 2005)' 
 
_refine_special_details 
; 
Structure was phased by direct methods (Sheldrick, 
2008).  Systematic conditions suggested the ambiguous space group. 
The space group choice was confirmed by successful convergence of the 
full-matrix least-squares refinement on F^2^.  The highest peaks in 
the final difference Fourier map were in the vicinity of Fe atoms. 
A final analysis of variance between observed and calculated structure 
factors showed little dependence on amplitude and resolution. 
; 
 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
; 
 w=1/[\s^2^(Fo^2^)+(0.0638P)^2^+5.9390P] 
 where P=(Fo^2^+2Fc^2^)/3 
; 
_atom_sites_solution_primary      ? 
_atom_sites_solution_secondary    ? 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        . 
_refine_ls_number_reflns          11085 
_refine_ls_number_parameters      983 
_refine_ls_number_restraints      1628 
_refine_ls_R_factor_all           0.0837 
_refine_ls_R_factor_gt            0.0478 
_refine_ls_wR_factor_ref          0.1286 
_refine_ls_wR_factor_gt           0.1168 
_refine_ls_goodness_of_fit_ref    1.080 
_refine_ls_restrained_S_all       1.044 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
 
_refine_ls_abs_structure_details ? 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_site_symmetry_order 
 _atom_site_calc_flag 
 _atom_site_refinement_flags_posn 
 _atom_site_refinement_flags_adp 
 _atom_site_refinement_flags_occupancy 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Fe1 Fe 0.75594(2) 0.05148(2) 0.88777(2) 0.04750(16) Uani 1 1 d . . . . . 
Fe2 Fe 0.81048(2) 0.10362(2) 0.81794(2) 0.04574(15) Uani 1 1 d . . . . . 
Fe3 Fe 0.93781(2) 0.07608(2) 0.66903(2) 0.05049(16) Uani 1 1 d . . . . . 
P1 P 0.73179(3) 0.00857(3) 0.96297(4) 0.0568(3) Uani 1 1 d D . . . . 
P2 P 0.71199(3) 0.07118(3) 0.91312(4) 0.0526(3) Uani 1 1 d D . . . . 
P3 P 0.87452(3) 0.13857(3) 0.78333(4) 0.0463(2) Uani 1 1 d . . . . . 
S1 S 0.80409(3) 0.04184(3) 0.84305(4) 0.0475(2) Uani 1 1 d . . . . . 
S2 S 0.81040(3) 0.11117(3) 0.91954(4) 0.0484(2) Uani 1 1 d . . . . . 
N1 N 0.87094(9) 0.08971(10) 0.91385(12) 0.0479(7) Uani 1 1 d . . . . . 
O1 O 0.69789(9) -0.00630(9) 0.80117(13) 0.0730(8) Uani 1 1 d . . . . . 
O2 O 0.77179(9) 0.06696(9) 0.70357(12) 0.0706(8) Uani 1 1 d . . . . . 
O3 O 0.79698(10) 0.17203(10) 0.79678(12) 0.0735(9) Uani 1 1 d . . . . . 
C1 C 0.7598(3) 0.0183(3) 1.0343(3) 0.059(2) Uani 0.544(18) 1 d DG U P A 1 
C2 C 0.7563(3) 0.0442(4) 1.0756(4) 0.068(2) Uani 0.544(18) 1 d G U P A 1 
H2A H 0.7372 0.0532 1.0687 0.082 Uiso 0.544(18) 1 calc R U P A 1 
C3 C 0.7809(4) 0.0569(3) 1.1268(4) 0.075(2) Uani 0.544(18) 1 d G U P A 1 
H3A H 0.7785 0.0746 1.1550 0.090 Uiso 0.544(18) 1 calc R U P A 1 
C4 C 0.8089(3) 0.0438(3) 1.1368(4) 0.073(2) Uani 0.544(18) 1 d G U P A 1 
H4A H 0.8257 0.0524 1.1718 0.088 Uiso 0.544(18) 1 calc R U P A 1 
C5 C 0.8124(3) 0.0179(4) 1.0955(4) 0.071(2) Uani 0.544(18) 1 d G U P A 1 
H5A H 0.8315 0.0089 1.1024 0.085 Uiso 0.544(18) 1 calc R U P A 1 
C6 C 0.7878(4) 0.0052(4) 1.0443(4) 0.063(2) Uani 0.544(18) 1 d G U P A 1 
H6A H 0.7902 -0.0125 1.0161 0.076 Uiso 0.544(18) 1 calc R U P A 1 
C1B C 0.7634(4) 0.0220(4) 1.0312(4) 0.059(2) Uani 0.456(18) 1 d DG U P A 2 
C2B C 0.7705(4) 0.0558(4) 1.0657(5) 0.070(2) Uani 0.456(18) 1 d G U P A 2 
H2B H 0.7558 0.0696 1.0575 0.084 Uiso 0.456(18) 1 calc R U P A 2 
C3B C 0.7992(5) 0.0693(4) 1.1121(5) 0.078(2) Uani 0.456(18) 1 d G U P A 2 
H3B H 0.8040 0.0924 1.1356 0.093 Uiso 0.456(18) 1 calc R U P A 2 
C4B C 0.8207(4) 0.0490(4) 1.1241(5) 0.080(3) Uani 0.456(18) 1 d G U P A 2 
H4B H 0.8403 0.0582 1.1558 0.096 Uiso 0.456(18) 1 calc R U P A 2 
C5B C 0.8136(4) 0.0153(4) 1.0896(6) 0.076(2) Uani 0.456(18) 1 d G U P A 2 
H5B H 0.8283 0.0014 1.0978 0.091 Uiso 0.456(18) 1 calc R U P A 2 
C6B C 0.7850(5) 0.0018(4) 1.0432(5) 0.065(2) Uani 0.456(18) 1 d G U P A 2 
H6B H 0.7801 -0.0213 1.0197 0.079 Uiso 0.456(18) 1 calc R U P A 2 
C7 C 0.7139(3) -0.04640(15) 0.9505(5) 0.060(2) Uani 0.62(5) 1 d DG U P A 1 
C8 C 0.7300(5) -0.0574(3) 0.9024(6) 0.064(2) Uani 0.62(5) 1 d G U P A 1 
H8A H 0.7498 -0.0369 0.8767 0.077 Uiso 0.62(5) 1 calc R U P A 1 
C9 C 0.7173(6) -0.0985(3) 0.8921(5) 0.070(2) Uani 0.62(5) 1 d G U P A 1 
H9A H 0.7283 -0.1060 0.8592 0.084 Uiso 0.62(5) 1 calc R U P A 1 
C10 C 0.6884(4) -0.12848(16) 0.9298(6) 0.075(2) Uani 0.62(5) 1 d G U P A 1 
H10A H 0.6797 -0.1565 0.9227 0.090 Uiso 0.62(5) 1 calc R U P A 1 
C11 C 0.6722(4) -0.1174(2) 0.9779(8) 0.071(2) Uani 0.62(5) 1 d G U P A 1 
H11A H 0.6525 -0.1380 1.0037 0.085 Uiso 0.62(5) 1 calc R U P A 1 
C12 C 0.6850(5) -0.0764(3) 0.9883(7) 0.064(2) Uani 0.62(5) 1 d G U P A 1 
H12A H 0.6739 -0.0689 1.0211 0.077 Uiso 0.62(5) 1 calc R U P A 1 
C7B C 0.7154(5) -0.0461(2) 0.9520(9) 0.062(3) Uani 0.38(5) 1 d DG U P A 2 
C8B C 0.7216(8) -0.0607(4) 0.8978(8) 0.060(3) Uani 0.38(5) 1 d G U P A 2 
H8B H 0.7362 -0.0421 0.8660 0.072 Uiso 0.38(5) 1 calc R U P A 2 
C9B C 0.7066(9) -0.1024(5) 0.8899(8) 0.067(3) Uani 0.38(5) 1 d G U P A 2 
H9B H 0.7108 -0.1124 0.8528 0.081 Uiso 0.38(5) 1 calc R U P A 2 
C10B C 0.6852(6) -0.1296(2) 0.9364(10) 0.072(3) Uani 0.38(5) 1 d G U P A 2 
H10B H 0.6749 -0.1581 0.9311 0.086 Uiso 0.38(5) 1 calc R U P A 2 
C11B C 0.6790(7) -0.1150(4) 0.9907(11) 0.071(3) Uani 0.38(5) 1 d G U P A 2 
H11B H 0.6645 -0.1336 1.0225 0.086 Uiso 0.38(5) 1 calc R U P A 2 
C12B C 0.6941(9) -0.0733(5) 0.9985(10) 0.062(3) Uani 0.38(5) 1 d G U P A 2 
H12B H 0.6898 -0.0634 1.0356 0.074 Uiso 0.38(5) 1 calc R U P A 2 
C13 C 0.68541(13) 0.00694(14) 0.98902(18) 0.0685(12) Uani 1 1 d . . . . . 
H13A H 0.6682 -0.0127 1.0181 0.082 Uiso 1 1 calc R U . . . 
C14 C 0.67629(14) 0.03363(14) 0.96666(18) 0.0712(13) Uani 1 1 d . . . . . 
H14A H 0.6519 0.0334 0.9780 0.085 Uiso 1 1 calc R U . . . 
C15 C 0.7262(3) 0.1182(2) 0.9550(4) 0.059(2) Uani 0.537(16) 1 d DG U P B 1 
C16 C 0.7189(3) 0.1157(2) 1.0168(4) 0.061(2) Uani 0.537(16) 1 d G U P B 1 
H16A H 0.7037 0.0897 1.0356 0.073 Uiso 0.537(16) 1 calc R U P B 1 
C17 C 0.7340(4) 0.1513(3) 1.0510(3) 0.072(2) Uani 0.537(16) 1 d G U P B 1 
H17A H 0.7290 0.1496 1.0932 0.086 Uiso 0.537(16) 1 calc R U P B 1 
C18 C 0.7564(3) 0.1893(2) 1.0234(4) 0.074(2) Uani 0.537(16) 1 d G U P B 1 
H18A H 0.7667 0.2136 1.0468 0.089 Uiso 0.537(16) 1 calc R U P B 1 
C19 C 0.7637(3) 0.1918(2) 0.9617(5) 0.068(2) Uani 0.537(16) 1 d G U P B 1 
H19A H 0.7789 0.2179 0.9428 0.081 Uiso 0.537(16) 1 calc R U P B 1 
C20 C 0.7486(4) 0.1563(3) 0.9275(4) 0.064(2) Uani 0.537(16) 1 d G U P B 1 
H20A H 0.7536 0.1580 0.8853 0.076 Uiso 0.537(16) 1 calc R U P B 1 
C15B C 0.7312(4) 0.1205(3) 0.9539(5) 0.056(2) Uani 0.463(16) 1 d DG U P B 2 
C16B C 0.7363(4) 0.1247(3) 1.0161(5) 0.069(2) Uani 0.463(16) 1 d G U P B 2 
H16B H 0.7274 0.1011 1.0407 0.083 Uiso 0.463(16) 1 calc R U P B 2 
C17B C 0.7547(5) 0.1634(3) 1.0422(4) 0.075(3) Uani 0.463(16) 1 d G U P B 2 
H17B H 0.7582 0.1662 1.0847 0.090 Uiso 0.463(16) 1 calc R U P B 2 
C18B C 0.7678(3) 0.1979(2) 1.0061(5) 0.065(2) Uani 0.463(16) 1 d G U P B 2 
H18B H 0.7803 0.2243 1.0240 0.078 Uiso 0.463(16) 1 calc R U P B 2 
C19B C 0.7627(4) 0.1937(3) 0.9439(4) 0.067(2) Uani 0.463(16) 1 d G U P B 2 
H19B H 0.7716 0.2173 0.9192 0.080 Uiso 0.463(16) 1 calc R U P B 2 
C20B C 0.7443(5) 0.1550(3) 0.9178(4) 0.065(3) Uani 0.463(16) 1 d G U P B 2 
H20B H 0.7408 0.1521 0.8753 0.077 Uiso 0.463(16) 1 calc R U P B 2 
C21 C 0.67800(11) 0.07382(12) 0.85677(16) 0.0512(9) Uani 1 1 d . . . . . 
C22 C 0.68686(12) 0.07539(12) 0.79579(16) 0.0596(11) Uani 1 1 d . . . . . 
H22A H 0.7112 0.0759 0.7833 0.072 Uiso 1 1 calc R U . . . 
C23 C 0.66040(13) 0.07624(13) 0.75245(18) 0.0626(11) Uani 1 1 d . . . . . 
H23A H 0.6667 0.0772 0.7108 0.075 Uiso 1 1 calc R U . . . 
C24 C 0.62515(13) 0.07571(12) 0.77017(18) 0.0593(10) Uani 1 1 d . . . . . 
H24A H 0.6069 0.0759 0.7408 0.071 Uiso 1 1 calc R U . . . 
C25 C 0.61639(12) 0.07486(12) 0.83028(19) 0.0608(11) Uani 1 1 d . . . . . 
H25A H 0.5921 0.0747 0.8424 0.073 Uiso 1 1 calc R U . . . 
C26 C 0.64256(12) 0.07420(12) 0.87367(18) 0.0597(11) Uani 1 1 d . . . . . 
H26A H 0.6363 0.0740 0.9152 0.072 Uiso 1 1 calc R U . . . 
C27 C 0.72043(13) 0.01697(13) 0.83594(17) 0.0551(10) Uani 1 1 d . . . . . 
C28 C 0.84439(11) 0.04816(12) 0.89609(15) 0.0512(10) Uani 1 1 d . . . . . 
H28A H 0.8313 0.0315 0.9326 0.061 Uiso 1 1 calc R U . . . 
H28B H 0.8610 0.0375 0.8771 0.061 Uiso 1 1 calc R U . . . 
C29 C 0.85134(12) 0.10550(12) 0.95359(15) 0.0516(10) Uani 1 1 d . . . . . 
H29A H 0.8726 0.1326 0.9689 0.062 Uiso 1 1 calc R U . . . 
H29B H 0.8400 0.0869 0.9887 0.062 Uiso 1 1 calc R U . . . 
C30 C 0.91135(12) 0.09835(13) 0.93517(16) 0.0565(10) Uani 1 1 d D . . . . 
H30A H 0.9293 0.1285 0.9369 0.068 Uiso 1 1 calc R U . C 1 
H30B H 0.9230 0.0880 0.9045 0.068 Uiso 1 1 calc R U . C 1 
C31 C 0.9136(7) 0.0807(5) 0.9968(4) 0.059(2) Uani 0.56(3) 1 d DG U P D 1 
C32 C 0.9069(6) 0.0413(4) 1.0065(5) 0.066(2) Uani 0.56(3) 1 d G U P D 1 
H32A H 0.8988 0.0225 0.9740 0.079 Uiso 0.56(3) 1 calc R U P D 1 
C33 C 0.9119(4) 0.0296(4) 1.0639(7) 0.072(2) Uani 0.56(3) 1 d G U P D 1 
H33A H 0.9073 0.0027 1.0705 0.087 Uiso 0.56(3) 1 calc R U P D 1 
C34 C 0.9237(4) 0.0572(6) 1.1115(4) 0.077(3) Uani 0.56(3) 1 d G U P D 1 
H34A H 0.9271 0.0492 1.1508 0.092 Uiso 0.56(3) 1 calc R U P D 1 
C35 C 0.9304(5) 0.0965(5) 1.1018(4) 0.079(2) Uani 0.56(3) 1 d G U P D 1 
H35A H 0.9385 0.1154 1.1344 0.094 Uiso 0.56(3) 1 calc R U P D 1 
C36 C 0.9254(6) 0.1083(4) 1.0444(6) 0.069(2) Uani 0.56(3) 1 d G U P D 1 
H36A H 0.9300 0.1352 1.0378 0.083 Uiso 0.56(3) 1 calc R U P D 1 
C31B C 0.9140(9) 0.0805(6) 0.9957(6) 0.061(3) Uani 0.44(3) 1 d DG U P D 2 
C32B C 0.9083(8) 0.0411(6) 0.9935(7) 0.068(3) Uani 0.44(3) 1 d G U P D 2 
H32B H 0.9014 0.0265 0.9564 0.082 Uiso 0.44(3) 1 calc R U P D 2 
C33B C 0.9126(6) 0.0230(5) 1.0456(9) 0.077(3) Uani 0.44(3) 1 d G U P D 2 
H33B H 0.9087 -0.0039 1.0441 0.093 Uiso 0.44(3) 1 calc R U P D 2 
C34B C 0.9227(5) 0.0444(6) 1.0998(7) 0.074(3) Uani 0.44(3) 1 d G U P D 2 
H34B H 0.9257 0.0321 1.1354 0.089 Uiso 0.44(3) 1 calc R U P D 2 
C35B C 0.9285(6) 0.0838(6) 1.1020(5) 0.069(3) Uani 0.44(3) 1 d G U P D 2 
H35B H 0.9354 0.0984 1.1391 0.083 Uiso 0.44(3) 1 calc R U P D 2 
C36B C 0.9241(8) 0.1018(5) 1.0500(7) 0.065(2) Uani 0.44(3) 1 d G U P D 2 
H36B H 0.9280 0.1287 1.0515 0.079 Uiso 0.44(3) 1 calc R U P D 2 
C37 C 0.78755(11) 0.08167(12) 0.74900(16) 0.0497(9) Uani 1 1 d . . . . . 
C38 C 0.80189(12) 0.14471(13) 0.80663(15) 0.0545(10) Uani 1 1 d . . . . . 
C39 C 0.91511(12) 0.17798(12) 0.82982(16) 0.0591(10) Uani 1 1 d . . . . . 
H39A H 0.9179 0.1652 0.8672 0.071 Uiso 1 1 calc R U . . . 
H39B H 0.9414 0.1896 0.8076 0.071 Uiso 1 1 calc R U . . . 
C40 C 0.90709(17) 0.21263(15) 0.8468(2) 0.0909(16) Uani 1 1 d . . . . . 
H40A H 0.9287 0.2317 0.8741 0.136 Uiso 1 1 calc R U . . . 
H40B H 0.8805 0.2012 0.8671 0.136 Uiso 1 1 calc R U . . . 
H40C H 0.9069 0.2272 0.8103 0.136 Uiso 1 1 calc R U . . . 
C41 C 0.87782(12) 0.16744(12) 0.71437(15) 0.0544(10) Uani 1 1 d . . . . . 
H41A H 0.8629 0.1473 0.6820 0.065 Uiso 1 1 calc R U . . . 
H41B H 0.8628 0.1823 0.7221 0.065 Uiso 1 1 calc R U . . . 
C42 C 0.91990(13) 0.19836(13) 0.68967(18) 0.0707(12) Uani 1 1 d . . . . . 
H42A H 0.9167 0.2094 0.6513 0.106 Uiso 1 1 calc R U . . . 
H42B H 0.9360 0.1848 0.6832 0.106 Uiso 1 1 calc R U . . . 
H42C H 0.9341 0.2208 0.7186 0.106 Uiso 1 1 calc R U . . . 
C43 C 0.89454(12) 0.10438(12) 0.76301(14) 0.0495(9) Uani 1 1 d D . . . . 
H43A H 0.9123 0.1049 0.7963 0.059 Uiso 1 1 calc R U . E 1 
H43B H 0.8711 0.0761 0.7602 0.059 Uiso 1 1 calc R U . E 1 
C44 C 0.9185(2) 0.1141(9) 0.7053(3) 0.044(3) Uani 0.599(8) 1 d D U P F 1 
C45 C 0.9617(2) 0.1351(3) 0.6935(3) 0.0550(19) Uani 0.599(8) 1 d D U P F 1 
C46 C 0.9671(3) 0.1322(3) 0.6304(4) 0.0573(19) Uani 0.599(8) 1 d D U P F 1 
C47 C 0.9284(3) 0.1086(3) 0.6034(3) 0.0567(18) Uani 0.599(8) 1 d D U P F 1 
C48 C 0.8974(2) 0.0959(3) 0.6496(3) 0.052(2) Uani 0.599(8) 1 d D U P F 1 
C49 C 0.9943(2) 0.1571(3) 0.7403(4) 0.073(3) Uani 0.599(8) 1 d D U P F 1 
H49A H 1.0023 0.1862 0.7407 0.109 Uiso 0.599(8) 1 calc R U P F 1 
H49B H 1.0183 0.1544 0.7307 0.109 Uiso 0.599(8) 1 calc R U P F 1 
H49C H 0.9837 0.1451 0.7801 0.109 Uiso 0.599(8) 1 calc R U P F 1 
C50 C 1.0092(3) 0.1518(3) 0.6000(4) 0.088(3) Uani 0.599(8) 1 d D U P F 1 
H50A H 1.0095 0.1680 0.5653 0.132 Uiso 0.599(8) 1 calc R U P F 1 
H50B H 1.0146 0.1302 0.5864 0.132 Uiso 0.599(8) 1 calc R U P F 1 
H50C H 1.0303 0.1696 0.6289 0.132 Uiso 0.599(8) 1 calc R U P F 1 
C51 C 0.9212(3) 0.1012(3) 0.5368(2) 0.077(2) Uani 0.599(8) 1 d D U P F 1 
H51A H 0.9208 0.1245 0.5179 0.116 Uiso 0.599(8) 1 calc R U P F 1 
H51B H 0.8949 0.0762 0.5299 0.116 Uiso 0.599(8) 1 calc R U P F 1 
H51C H 0.9433 0.0980 0.5190 0.116 Uiso 0.599(8) 1 calc R U P F 1 
C52 C 0.8525(2) 0.0714(4) 0.6392(4) 0.063(3) Uani 0.599(8) 1 d D U P F 1 
H52A H 0.8425 0.0894 0.6246 0.094 Uiso 0.599(8) 1 calc R U P F 1 
H52B H 0.8387 0.0584 0.6770 0.094 Uiso 0.599(8) 1 calc R U P F 1 
H52C H 0.8468 0.0502 0.6089 0.094 Uiso 0.599(8) 1 calc R U P F 1 
C44B C 0.9201(3) 0.1108(13) 0.7088(4) 0.045(3) Uani 0.401(8) 1 d D U P F 2 
C45B C 0.9637(3) 0.1324(5) 0.7134(4) 0.050(2) Uani 0.401(8) 1 d D U P F 2 
C46B C 0.9790(3) 0.1387(4) 0.6535(5) 0.059(2) Uani 0.401(8) 1 d D U P F 2 
C47B C 0.9463(4) 0.1246(5) 0.6124(4) 0.051(2) Uani 0.401(8) 1 d D U P F 2 
C48B C 0.9085(3) 0.1067(5) 0.6464(4) 0.048(2) Uani 0.401(8) 1 d D U P F 2 
C49B C 0.9882(4) 0.1460(5) 0.7704(5) 0.069(3) Uani 0.401(8) 1 d D U P F 2 
H49D H 0.9960 0.1745 0.7790 0.103 Uiso 0.401(8) 1 calc R U P F 2 
H49E H 1.0130 0.1439 0.7658 0.103 Uiso 0.401(8) 1 calc R U P F 2 
H49F H 0.9717 0.1285 0.8039 0.103 Uiso 0.401(8) 1 calc R U P F 2 
C50B C 1.0250(3) 0.1600(5) 0.6392(7) 0.094(4) Uani 0.401(8) 1 d D U P F 2 
H50D H 1.0382 0.1886 0.6522 0.142 Uiso 0.401(8) 1 calc R U P F 2 
H50E H 1.0288 0.1588 0.5956 0.142 Uiso 0.401(8) 1 calc R U P F 2 
H50F H 1.0373 0.1460 0.6606 0.142 Uiso 0.401(8) 1 calc R U P F 2 
C51B C 0.9491(5) 0.1273(5) 0.5450(4) 0.079(3) Uani 0.401(8) 1 d D U P F 2 
H51D H 0.9451 0.1498 0.5312 0.119 Uiso 0.401(8) 1 calc R U P F 2 
H51E H 0.9279 0.1015 0.5275 0.119 Uiso 0.401(8) 1 calc R U P F 2 
H51F H 0.9762 0.1325 0.5322 0.119 Uiso 0.401(8) 1 calc R U P F 2 
C52B C 0.8662(4) 0.0863(5) 0.6224(6) 0.059(4) Uani 0.401(8) 1 d D U P F 2 
H52D H 0.8592 0.1071 0.6103 0.089 Uiso 0.401(8) 1 calc R U P F 2 
H52E H 0.8471 0.0688 0.6537 0.089 Uiso 0.401(8) 1 calc R U P F 2 
H52F H 0.8642 0.0696 0.5874 0.089 Uiso 0.401(8) 1 calc R U P F 2 
C53 C 0.93764(18) 0.03680(17) 0.73176(2) 0.0591(12) Uani 0.891(5) 1 d D U P F 1 
C54 C 0.97178(15) 0.05079(17) 0.6948(2) 0.0599(11) Uani 0.891(5) 1 d D U P F 1 
C55 C 0.95837(15) 0.0402(2) 0.63352(19) 0.0588(12) Uani 0.891(5) 1 d D U P F 1 
C56 C 0.91470(15) 0.0178(3) 0.6355(2) 0.0605(14) Uani 0.891(5) 1 d D U P F 1 
C57 C 0.90217(16) 0.0161(2) 0.6969(2) 0.0626(12) Uani 0.891(5) 1 d D U P F 1 
C58 C 0.9382(2) 0.03921(18) 0.80028(19) 0.0825(17) Uani 0.891(5) 1 d D U P F 1 
H58A H 0.9429 0.0178 0.8171 0.124 Uiso 0.891(5) 1 calc R U P F 1 
H58B H 0.9119 0.0352 0.8147 0.124 Uiso 0.891(5) 1 calc R U P F 1 
H58C H 0.9603 0.0662 0.8132 0.124 Uiso 0.891(5) 1 calc R U P F 1 
C59 C 1.01574(16) 0.0719(2) 0.7152(3) 0.0929(18) Uani 0.891(5) 1 d D U P F 1 
H59A H 1.0256 0.0523 0.7155 0.139 Uiso 0.891(5) 1 calc R U P F 1 
H59B H 1.0178 0.0829 0.7559 0.139 Uiso 0.891(5) 1 calc R U P F 1 
H59C H 1.0325 0.0944 0.6874 0.139 Uiso 0.891(5) 1 calc R U P F 1 
C60 C 0.98452(19) 0.04872(19) 0.5780(3) 0.0887(18) Uani 0.891(5) 1 d D U P F 1 
H60A H 0.9879 0.0250 0.5694 0.133 Uiso 0.891(5) 1 calc R U P F 1 
H60B H 1.0115 0.0729 0.5850 0.133 Uiso 0.891(5) 1 calc R U P F 1 
H60C H 0.9713 0.0537 0.5436 0.133 Uiso 0.891(5) 1 calc R U P F 1 
C61 C 0.88529(18) -0.0035(2) 0.5839(3) 0.0908(18) Uani 0.891(5) 1 d D U P F 1 
H61A H 0.8809 -0.0312 0.5792 0.136 Uiso 0.891(5) 1 calc R U P F 1 
H61B H 0.8968 0.0120 0.5466 0.136 Uiso 0.891(5) 1 calc R U P F 1 
H61C H 0.8591 -0.0050 0.5926 0.136 Uiso 0.891(5) 1 calc R U P F 1 
C62 C 0.85922(18) -0.00658(17) 0.7203(3) 0.0879(18) Uani 0.891(5) 1 d D U P F 1 
H62A H 0.8522 -0.0345 0.7312 0.132 Uiso 0.891(5) 1 calc R U P F 1 
H62B H 0.8404 -0.0076 0.6890 0.132 Uiso 0.891(5) 1 calc R U P F 1 
H62C H 0.8569 0.0075 0.7560 0.132 Uiso 0.891(5) 1 calc R U P F 1 
C53B C 0.9575(8) 0.0405(15) 0.7217(9) 0.062(3) Uani 0.109(5) 1 d D U P F 2 
C54B C 0.9798(6) 0.0534(13) 0.6684(11) 0.061(3) Uani 0.109(5) 1 d D U P F 2 
C55B C 0.9517(7) 0.037(2) 0.6188(9) 0.062(4) Uani 0.109(5) 1 d D U P F 2 
C56B C 0.9116(7) 0.021(2) 0.6439(9) 0.063(4) Uani 0.109(5) 1 d D U P F 2 
C57B C 0.9158(7) 0.0225(19) 0.7081(9) 0.062(3) Uani 0.109(5) 1 d D U P F 2 
C58B C 0.9745(11) 0.0504(12) 0.7855(10) 0.069(6) Uani 0.109(5) 1 d D U P F 2 
H58D H 0.9617 0.0254 0.8099 0.103 Uiso 0.109(5) 1 calc R U P F 2 
H58E H 0.9685 0.0707 0.8034 0.103 Uiso 0.109(5) 1 calc R U P F 2 
H58F H 1.0042 0.0616 0.7845 0.103 Uiso 0.109(5) 1 calc R U P F 2 
C59B C 1.0255(7) 0.0815(13) 0.6646(18) 0.096(7) Uani 0.109(5) 1 d D U P F 2 
H59D H 1.0351 0.0990 0.7005 0.144 Uiso 0.109(5) 1 calc R U P F 2 
H59E H 1.0321 0.0986 0.6285 0.144 Uiso 0.109(5) 1 calc R U P F 2 
H59F H 1.0391 0.0651 0.6624 0.144 Uiso 0.109(5) 1 calc R U P F 2 
C60B C 0.9619(12) 0.0387(14) 0.5528(10) 0.074(7) Uani 0.109(5) 1 d D U P F 2 
H60D H 0.9839 0.0663 0.5424 0.112 Uiso 0.109(5) 1 calc R U P F 2 
H60E H 0.9376 0.0320 0.5286 0.112 Uiso 0.109(5) 1 calc R U P F 2 
H60F H 0.9709 0.0189 0.5444 0.112 Uiso 0.109(5) 1 calc R U P F 2 
C61B C 0.8709(8) -0.0029(16) 0.6114(16) 0.084(7) Uani 0.109(5) 1 d D U P F 2 
H61D H 0.8589 -0.0322 0.6197 0.126 Uiso 0.109(5) 1 calc R U P F 2 
H61E H 0.8752 0.0019 0.5678 0.126 Uiso 0.109(5) 1 calc R U P F 2 
H61F H 0.8522 0.0063 0.6256 0.126 Uiso 0.109(5) 1 calc R U P F 2 
C62B C 0.8822(10) 0.0035(13) 0.7537(14) 0.074(6) Uani 0.109(5) 1 d D U P F 2 
H62D H 0.8753 -0.0249 0.7609 0.111 Uiso 0.109(5) 1 calc R U P F 2 
H62E H 0.8580 0.0040 0.7386 0.111 Uiso 0.109(5) 1 calc R U P F 2 
H62F H 0.8913 0.0189 0.7916 0.111 Uiso 0.109(5) 1 calc R U P F 2 
 
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Fe1 0.0544(4) 0.0601(4) 0.0356(3) 0.0022(2) 0.0069(2) 0.0343(3) 
Fe2 0.0531(3) 0.0610(4) 0.0323(2) 0.0014(2) 0.0027(2) 0.0355(3) 
Fe3 0.0559(4) 0.0674(4) 0.0342(3) -0.0052(2) 0.0018(2) 0.0354(3) 
P1 0.0694(7) 0.0654(7) 0.0454(5) 0.0097(5) 0.0124(5) 0.0410(6) 
P2 0.0593(7) 0.0678(7) 0.0413(5) 0.0076(5) 0.0132(5) 0.0398(6) 
P3 0.0572(6) 0.0615(7) 0.0300(4) 0.0022(4) 0.0023(4) 0.0369(5) 
S1 0.0535(6) 0.0582(6) 0.0380(4) -0.0022(4) 0.0025(4) 0.0331(5) 
S2 0.0583(6) 0.0613(6) 0.0341(4) 0.0001(4) 0.0040(4) 0.0363(5) 
N1 0.051(2) 0.061(2) 0.0403(15) -0.0022(14) -0.0032(14) 0.0338(18) 
O1 0.072(2) 0.079(2) 0.0636(18) -0.0138(16) -0.0071(16) 0.0343(18) 
O2 0.068(2) 0.086(2) 0.0485(16) -0.0097(15) -0.0142(14) 0.0322(17) 
O3 0.098(2) 0.088(2) 0.0646(18) 0.0168(16) 0.0165(16) 0.069(2) 
C1 0.076(4) 0.061(4) 0.048(3) 0.010(3) 0.009(3) 0.042(3) 
C2 0.083(4) 0.072(5) 0.058(4) -0.001(3) 0.008(3) 0.046(4) 
C3 0.089(5) 0.079(5) 0.062(4) -0.002(3) 0.006(4) 0.046(4) 
C4 0.087(4) 0.078(4) 0.056(4) 0.005(3) -0.002(4) 0.043(4) 
C5 0.087(4) 0.073(4) 0.062(4) 0.009(3) -0.004(3) 0.048(3) 
C6 0.081(4) 0.065(4) 0.051(3) 0.009(3) 0.008(3) 0.042(3) 
C1B 0.077(4) 0.064(4) 0.043(3) 0.012(3) 0.014(3) 0.040(3) 
C2B 0.086(5) 0.068(5) 0.058(4) 0.005(3) 0.005(4) 0.040(4) 
C3B 0.095(5) 0.075(5) 0.058(4) -0.001(4) 0.003(4) 0.039(4) 
C4B 0.097(5) 0.083(4) 0.056(4) 0.006(4) -0.004(4) 0.041(4) 
C5B 0.090(4) 0.076(4) 0.062(4) 0.010(4) -0.003(4) 0.042(4) 
C6B 0.081(4) 0.069(4) 0.051(4) 0.012(3) 0.005(3) 0.041(3) 
C7 0.066(3) 0.065(3) 0.055(3) 0.011(3) 0.001(3) 0.037(3) 
C8 0.065(4) 0.065(3) 0.066(3) 0.008(3) 0.005(3) 0.035(3) 
C9 0.070(5) 0.069(3) 0.073(3) 0.000(3) -0.002(3) 0.038(3) 
C10 0.080(4) 0.063(3) 0.076(4) 0.004(3) -0.007(3) 0.032(3) 
C11 0.073(4) 0.068(3) 0.064(4) 0.013(3) -0.009(3) 0.029(3) 
C12 0.064(4) 0.068(3) 0.055(4) 0.006(3) -0.002(3) 0.029(3) 
C7B 0.067(4) 0.066(4) 0.057(4) 0.008(4) 0.002(4) 0.036(4) 
C8B 0.063(5) 0.064(4) 0.062(4) 0.005(4) 0.003(4) 0.038(4) 
C9B 0.067(5) 0.067(4) 0.069(4) 0.000(4) 0.001(4) 0.034(4) 
C10B 0.078(4) 0.063(4) 0.072(4) 0.008(3) -0.005(4) 0.034(4) 
C11B 0.076(5) 0.069(4) 0.064(5) 0.011(4) -0.005(4) 0.032(4) 
C12B 0.065(5) 0.067(4) 0.058(4) 0.010(4) -0.004(4) 0.037(4) 
C13 0.074(3) 0.081(3) 0.058(2) 0.023(2) 0.028(2) 0.045(3) 
C14 0.074(3) 0.097(4) 0.060(2) 0.025(2) 0.031(2) 0.056(3) 
C15 0.071(4) 0.082(4) 0.045(3) -0.002(3) 0.003(3) 0.054(3) 
C16 0.073(5) 0.086(4) 0.045(3) -0.001(3) -0.001(4) 0.056(3) 
C17 0.085(5) 0.094(4) 0.048(3) -0.008(3) 0.001(4) 0.054(4) 
C18 0.086(5) 0.087(4) 0.050(4) -0.019(4) 0.001(4) 0.045(4) 
C19 0.078(4) 0.079(4) 0.050(4) -0.015(3) 0.005(4) 0.042(3) 
C20 0.068(4) 0.080(4) 0.044(3) -0.012(3) 0.005(3) 0.038(3) 
C15B 0.065(4) 0.084(4) 0.042(3) -0.003(3) 0.005(3) 0.054(4) 
C16B 0.084(5) 0.089(4) 0.048(3) -0.004(3) -0.009(4) 0.052(4) 
C17B 0.088(5) 0.095(5) 0.045(4) -0.006(3) -0.001(4) 0.049(4) 
C18B 0.078(4) 0.085(4) 0.045(4) -0.018(3) 0.006(4) 0.050(4) 
C19B 0.076(4) 0.084(4) 0.040(4) -0.015(3) 0.001(4) 0.040(4) 
C20B 0.068(4) 0.080(4) 0.049(4) -0.007(3) 0.003(4) 0.039(4) 
C21 0.050(2) 0.056(2) 0.052(2) 0.0036(18) 0.0064(18) 0.030(2) 
C22 0.058(3) 0.078(3) 0.051(2) 0.012(2) 0.0138(19) 0.041(2) 
C23 0.064(3) 0.076(3) 0.051(2) 0.004(2) 0.001(2) 0.037(2) 
C24 0.059(3) 0.063(3) 0.063(3) 0.000(2) -0.005(2) 0.036(2) 
C25 0.050(3) 0.067(3) 0.072(3) -0.008(2) 0.001(2) 0.034(2) 
C26 0.059(3) 0.069(3) 0.057(2) -0.004(2) 0.008(2) 0.036(2) 
C27 0.060(3) 0.071(3) 0.046(2) 0.003(2) 0.0113(19) 0.041(2) 
C28 0.059(3) 0.063(3) 0.0422(19) 0.0036(18) 0.0048(17) 0.038(2) 
C29 0.061(3) 0.061(3) 0.0387(18) 0.0017(17) -0.0009(17) 0.035(2) 
C30 0.058(3) 0.070(3) 0.048(2) 0.0054(19) 0.0002(18) 0.037(2) 
C31 0.064(3) 0.069(3) 0.053(3) 0.007(3) -0.007(3) 0.040(3) 
C32 0.077(4) 0.075(3) 0.054(3) 0.002(4) -0.007(4) 0.046(3) 
C33 0.094(4) 0.076(4) 0.060(4) 0.008(4) -0.008(4) 0.052(3) 
C34 0.098(4) 0.074(5) 0.061(4) 0.006(4) -0.015(4) 0.045(4) 
C35 0.095(4) 0.074(5) 0.063(3) 0.005(4) -0.016(3) 0.039(5) 
C36 0.078(4) 0.073(4) 0.054(3) 0.005(3) -0.010(3) 0.036(4) 
C31B 0.066(4) 0.070(4) 0.053(4) 0.005(4) -0.006(4) 0.040(4) 
C32B 0.078(4) 0.076(4) 0.061(4) 0.009(4) -0.011(4) 0.046(4) 
C33B 0.094(4) 0.076(4) 0.067(5) 0.004(4) -0.011(5) 0.047(4) 
C34B 0.097(4) 0.070(5) 0.062(4) 0.006(4) -0.018(4) 0.047(4) 
C35B 0.092(4) 0.065(5) 0.057(3) 0.009(4) -0.016(3) 0.043(5) 
C36B 0.078(4) 0.065(4) 0.055(4) 0.007(3) -0.010(4) 0.037(4) 
C37 0.045(2) 0.062(3) 0.045(2) 0.0063(18) 0.0044(17) 0.030(2) 
C38 0.065(3) 0.071(3) 0.0350(18) 0.0024(18) 0.0079(17) 0.040(2) 
C39 0.065(3) 0.066(3) 0.045(2) -0.0026(19) -0.0045(18) 0.031(2) 
C40 0.118(4) 0.079(3) 0.081(3) -0.024(3) -0.006(3) 0.053(3) 
C41 0.072(3) 0.067(3) 0.0407(19) 0.0075(18) -0.0003(18) 0.047(2) 
C42 0.086(3) 0.080(3) 0.053(2) 0.022(2) 0.012(2) 0.046(3) 
C43 0.063(3) 0.069(3) 0.0292(16) 0.0019(16) 0.0065(16) 0.042(2) 
C44 0.048(3) 0.060(5) 0.032(3) -0.001(3) 0.001(2) 0.034(3) 
C45 0.060(3) 0.059(3) 0.049(3) -0.004(4) 0.004(3) 0.032(3) 
C46 0.060(4) 0.067(3) 0.046(3) 0.003(3) 0.015(3) 0.033(3) 
C47 0.066(4) 0.072(4) 0.036(3) 0.000(3) 0.010(3) 0.038(3) 
C48 0.058(3) 0.067(4) 0.030(3) -0.003(3) 0.005(3) 0.030(3) 
C49 0.059(4) 0.073(5) 0.082(5) -0.017(4) 0.001(4) 0.030(4) 
C50 0.083(5) 0.080(5) 0.093(5) 0.009(4) 0.048(4) 0.035(4) 
C51 0.108(6) 0.099(5) 0.033(3) 0.001(3) 0.008(3) 0.058(4) 
C52 0.062(5) 0.086(7) 0.049(5) -0.007(4) -0.016(4) 0.043(5) 
C44B 0.051(4) 0.060(5) 0.030(3) 0.002(4) -0.001(3) 0.033(4) 
C45B 0.052(3) 0.064(4) 0.038(4) 0.003(4) -0.003(3) 0.034(3) 
C46B 0.059(4) 0.068(4) 0.050(4) 0.006(4) 0.007(3) 0.033(3) 
C47B 0.063(4) 0.065(4) 0.035(3) 0.005(3) 0.006(3) 0.038(4) 
C48B 0.056(4) 0.063(4) 0.035(3) 0.004(3) 0.002(3) 0.038(3) 
C49B 0.063(6) 0.071(6) 0.069(6) -0.010(5) -0.015(5) 0.032(5) 
C50B 0.082(6) 0.093(7) 0.097(7) 0.011(6) 0.025(6) 0.035(5) 
C51B 0.097(6) 0.090(6) 0.054(5) 0.011(5) 0.017(5) 0.049(5) 
C52B 0.069(8) 0.078(9) 0.035(6) -0.006(6) -0.017(6) 0.040(6) 
C53 0.071(3) 0.074(3) 0.047(2) -0.008(2) -0.001(2) 0.048(2) 
C54 0.059(2) 0.078(3) 0.056(2) -0.017(3) -0.012(2) 0.045(2) 
C55 0.072(3) 0.074(3) 0.047(2) -0.011(3) 0.006(2) 0.048(2) 
C56 0.065(2) 0.074(3) 0.051(2) -0.024(2) -0.0147(19) 0.040(2) 
C57 0.067(3) 0.070(3) 0.057(2) -0.014(2) 0.002(2) 0.039(3) 
C58 0.119(4) 0.104(4) 0.052(3) -0.006(3) -0.001(3) 0.076(3) 
C59 0.071(3) 0.123(4) 0.096(4) -0.030(3) -0.018(3) 0.057(3) 
C60 0.099(4) 0.105(4) 0.078(3) -0.003(3) 0.029(3) 0.063(3) 
C61 0.090(4) 0.111(4) 0.074(3) -0.043(3) -0.031(3) 0.052(3) 
C62 0.078(4) 0.077(4) 0.101(4) -0.007(3) 0.017(3) 0.033(3) 
C53B 0.068(4) 0.078(4) 0.053(4) -0.012(4) -0.006(4) 0.046(4) 
C54B 0.067(4) 0.077(5) 0.055(5) -0.012(5) -0.004(4) 0.049(5) 
C55B 0.070(5) 0.075(5) 0.053(4) -0.014(5) -0.003(4) 0.045(5) 
C56B 0.068(4) 0.076(5) 0.055(4) -0.015(5) -0.006(4) 0.043(5) 
C57B 0.066(4) 0.075(4) 0.054(4) -0.015(4) -0.004(4) 0.044(4) 
C58B 0.079(9) 0.071(8) 0.059(8) -0.003(7) -0.010(7) 0.040(7) 
C59B 0.089(9) 0.101(9) 0.092(9) -0.009(8) -0.004(8) 0.043(7) 
C60B 0.082(9) 0.079(9) 0.062(9) -0.007(7) 0.008(7) 0.040(7) 
C61B 0.085(9) 0.088(9) 0.077(9) -0.007(8) -0.014(8) 0.042(7) 
C62B 0.076(8) 0.073(8) 0.073(8) -0.004(7) 0.006(7) 0.036(6) 
 
_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 C27 1.750(4) . ? 
Fe1 P1 2.1791(11) . ? 
Fe1 P2 2.1998(11) . ? 
Fe1 S1 2.2506(10) . ? 
Fe1 S2 2.2695(11) . ? 
Fe1 Fe2 2.5378(7) . ? 
Fe2 C37 1.746(4) . ? 
Fe2 C38 1.751(4) . ? 
Fe2 P3 2.2291(11) . ? 
Fe2 S2 2.2695(9) . ? 
Fe2 S1 2.2864(11) . ? 
Fe3 C56B 1.89(8) . ? 
Fe3 C44B 1.95(4) . ? 
Fe3 C57B 1.96(6) . ? 
Fe3 C45 2.012(11) . ? 
Fe3 C48B 2.020(16) . ? 
Fe3 C46 2.023(9) . ? 
Fe3 C55 2.023(7) . ? 
Fe3 C54 2.023(5) . ? 
Fe3 C53 2.028(5) . ? 
Fe3 C47 2.045(8) . ? 
Fe3 C48 2.048(11) . ? 
Fe3 C56 2.056(8) . ? 
P1 C13 1.812(4) . ? 
P1 C1 1.833(5) . ? 
P1 C1B 1.834(6) . ? 
P1 C7B 1.848(6) . ? 
P1 C7 1.850(4) . ? 
P2 C14 1.821(4) . ? 
P2 C21 1.827(4) . ? 
P2 C15 1.827(5) . ? 
P2 C15B 1.856(5) . ? 
P3 C39 1.826(4) . ? 
P3 C41 1.844(3) . ? 
P3 C43 1.845(3) . ? 
S1 C28 1.839(4) . ? 
S2 C29 1.823(4) . ? 
N1 C28 1.429(5) . ? 
N1 C29 1.454(4) . ? 
N1 C30 1.467(4) . ? 
O1 C27 1.157(4) . ? 
O2 C37 1.159(4) . ? 
O3 C38 1.154(4) . ? 
C1 C2 1.3900 . ? 
C1 C6 1.3900 . ? 
C2 C3 1.3900 . ? 
C2 H2A 0.9500 . ? 
C3 C4 1.3900 . ? 
C3 H3A 0.9500 . ? 
C4 C5 1.3900 . ? 
C4 H4A 0.9500 . ? 
C5 C6 1.3900 . ? 
C5 H5A 0.9500 . ? 
C6 H6A 0.9500 . ? 
C1B C2B 1.3900 . ? 
C1B C6B 1.3900 . ? 
C2B C3B 1.3900 . ? 
C2B H2B 0.9500 . ? 
C3B C4B 1.3900 . ? 
C3B H3B 0.9500 . ? 
C4B C5B 1.3900 . ? 
C4B H4B 0.9500 . ? 
C5B C6B 1.3900 . ? 
C5B H5B 0.9500 . ? 
C6B H6B 0.9500 . ? 
C7 C8 1.3900 . ? 
C7 C12 1.3900 . ? 
C8 C9 1.3900 . ? 
C8 H8A 0.9500 . ? 
C9 C10 1.3900 . ? 
C9 H9A 0.9500 . ? 
C10 C11 1.3900 . ? 
C10 H10A 0.9500 . ? 
C11 C12 1.3900 . ? 
C11 H11A 0.9500 . ? 
C12 H12A 0.9500 . ? 
C7B C8B 1.3900 . ? 
C7B C12B 1.3900 . ? 
C8B C9B 1.3900 . ? 
C8B H8B 0.9500 . ? 
C9B C10B 1.3900 . ? 
C9B H9B 0.9500 . ? 
C10B C11B 1.3900 . ? 
C10B H10B 0.9500 . ? 
C11B C12B 1.3900 . ? 
C11B H11B 0.9500 . ? 
C12B H12B 0.9500 . ? 
C13 C14 1.312(5) . ? 
C13 H13A 0.9500 . ? 
C14 H14A 0.9500 . ? 
C15 C16 1.3900 . ? 
C15 C20 1.3900 . ? 
C16 C17 1.3900 . ? 
C16 H16A 0.9500 . ? 
C17 C18 1.3900 . ? 
C17 H17A 0.9500 . ? 
C18 C19 1.3900 . ? 
C18 H18A 0.9500 . ? 
C19 C20 1.3900 . ? 
C19 H19A 0.9500 . ? 
C20 H20A 0.9500 . ? 
C15B C16B 1.3900 . ? 
C15B C20B 1.3900 . ? 
C16B C17B 1.3900 . ? 
C16B H16B 0.9500 . ? 
C17B C18B 1.3900 . ? 
C17B H17B 0.9500 . ? 
C18B C19B 1.3900 . ? 
C18B H18B 0.9500 . ? 
C19B C20B 1.3900 . ? 
C19B H19B 0.9500 . ? 
C20B H20B 0.9500 . ? 
C21 C22 1.386(5) . ? 
C21 C26 1.394(5) . ? 
C22 C23 1.396(5) . ? 
C22 H22A 0.9500 . ? 
C23 C24 1.376(5) . ? 
C23 H23A 0.9500 . ? 
C24 C25 1.369(5) . ? 
C24 H24A 0.9500 . ? 
C25 C26 1.386(5) . ? 
C25 H25A 0.9500 . ? 
C26 H26A 0.9500 . ? 
C28 H28A 0.9900 . ? 
C28 H28B 0.9900 . ? 
C29 H29A 0.9900 . ? 
C29 H29B 0.9900 . ? 
C30 C31B 1.527(7) . ? 
C30 C31 1.540(6) . ? 
C30 H30A 0.9900 . ? 
C30 H30B 0.9900 . ? 
C31 C32 1.3900 . ? 
C31 C36 1.3900 . ? 
C32 C33 1.3900 . ? 
C32 H32A 0.9500 . ? 
C33 C34 1.3900 . ? 
C33 H33A 0.9500 . ? 
C34 C35 1.3900 . ? 
C34 H34A 0.9500 . ? 
C35 C36 1.3900 . ? 
C35 H35A 0.9500 . ? 
C36 H36A 0.9500 . ? 
C31B C32B 1.3900 . ? 
C31B C36B 1.3900 . ? 
C32B C33B 1.3900 . ? 
C32B H32B 0.9500 . ? 
C33B C34B 1.3900 . ? 
C33B H33B 0.9500 . ? 
C34B C35B 1.3900 . ? 
C34B H34B 0.9500 . ? 
C35B C36B 1.3900 . ? 
C35B H35B 0.9500 . ? 
C36B H36B 0.9500 . ? 
C39 C40 1.527(6) . ? 
C39 H39A 0.9900 . ? 
C39 H39B 0.9900 . ? 
C40 H40A 0.9800 . ? 
C40 H40B 0.9800 . ? 
C40 H40C 0.9800 . ? 
C41 C42 1.525(5) . ? 
C41 H41A 0.9900 . ? 
C41 H41B 0.9900 . ? 
C42 H42A 0.9800 . ? 
C42 H42B 0.9800 . ? 
C42 H42C 0.9800 . ? 
C43 C44B 1.482(8) . ? 
C43 C44 1.501(6) . ? 
C43 H43A 0.9900 . ? 
C43 H43B 0.9900 . ? 
C44 C45 1.436(7) . ? 
C44 C48 1.441(8) . ? 
C45 C46 1.424(8) . ? 
C45 C49 1.501(8) . ? 
C46 C47 1.407(9) . ? 
C46 C50 1.530(8) . ? 
C47 C48 1.442(8) . ? 
C47 C51 1.502(7) . ? 
C48 C52 1.485(8) . ? 
C49 H49A 0.9800 . ? 
C49 H49B 0.9800 . ? 
C49 H49C 0.9800 . ? 
C50 H50A 0.9800 . ? 
C50 H50B 0.9800 . ? 
C50 H50C 0.9800 . ? 
C51 H51A 0.9800 . ? 
C51 H51B 0.9800 . ? 
C51 H51C 0.9800 . ? 
C52 H52A 0.9800 . ? 
C52 H52B 0.9800 . ? 
C52 H52C 0.9800 . ? 
C44B C45B 1.425(8) . ? 
C44B C48B 1.436(10) . ? 
C45B C46B 1.420(9) . ? 
C45B C49B 1.497(9) . ? 
C46B C47B 1.405(10) . ? 
C46B C50B 1.536(9) . ? 
C47B C48B 1.447(9) . ? 
C47B C51B 1.497(9) . ? 
C48B C52B 1.480(9) . ? 
C49B H49D 0.9800 . ? 
C49B H49E 0.9800 . ? 
C49B H49F 0.9800 . ? 
C50B H50D 0.9800 . ? 
C50B H50E 0.9800 . ? 
C50B H50F 0.9800 . ? 
C51B H51D 0.9800 . ? 
C51B H51E 0.9800 . ? 
C51B H51F 0.9800 . ? 
C52B H52D 0.9800 . ? 
C52B H52E 0.9800 . ? 
C52B H52F 0.9800 . ? 
C53 C54 1.387(7) . ? 
C53 C57 1.396(6) . ? 
C53 C58 1.521(6) . ? 
C54 C55 1.435(6) . ? 
C54 C59 1.504(6) . ? 
C55 C56 1.426(6) . ? 
C55 C60 1.506(6) . ? 
C56 C57 1.432(6) . ? 
C56 C61 1.512(6) . ? 
C57 C62 1.495(6) . ? 
C58 H58A 0.9800 . ? 
C58 H58B 0.9800 . ? 
C58 H58C 0.9800 . ? 
C59 H59A 0.9800 . ? 
C59 H59B 0.9800 . ? 
C59 H59C 0.9800 . ? 
C60 H60A 0.9800 . ? 
C60 H60B 0.9800 . ? 
C60 H60C 0.9800 . ? 
C61 H61A 0.9800 . ? 
C61 H61B 0.9800 . ? 
C61 H61C 0.9800 . ? 
C62 H62A 0.9800 . ? 
C62 H62B 0.9800 . ? 
C62 H62C 0.9800 . ? 
C53B C54B 1.389(11) . ? 
C53B C57B 1.398(11) . ? 
C53B C58B 1.520(11) . ? 
C54B C55B 1.434(10) . ? 
C54B C59B 1.507(11) . ? 
C55B C56B 1.428(11) . ? 
C55B C60B 1.507(10) . ? 
C56B C57B 1.431(10) . ? 
C56B C61B 1.516(11) . ? 
C57B C62B 1.493(11) . ? 
C58B H58D 0.9800 . ? 
C58B H58E 0.9800 . ? 
C58B H58F 0.9800 . ? 
C59B H59D 0.9800 . ? 
C59B H59E 0.9800 . ? 
C59B H59F 0.9800 . ? 
C60B H60D 0.9800 . ? 
C60B H60E 0.9800 . ? 
C60B H60F 0.9800 . ? 
C61B H61D 0.9800 . ? 
C61B H61E 0.9800 . ? 
C61B H61F 0.9800 . ? 
C62B H62D 0.9800 . ? 
C62B H62E 0.9800 . ? 
C62B H62F 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 
C27 Fe1 P1 94.01(13) . . ? 
C27 Fe1 P2 89.62(12) . . ? 
P1 Fe1 P2 87.11(4) . . ? 
C27 Fe1 S1 88.26(12) . . ? 
P1 Fe1 S1 106.75(4) . . ? 
P2 Fe1 S1 166.09(4) . . ? 
C27 Fe1 S2 156.47(13) . . ? 
P1 Fe1 S2 109.48(4) . . ? 
P2 Fe1 S2 92.67(4) . . ? 
S1 Fe1 S2 83.92(4) . . ? 
C27 Fe1 Fe2 101.39(12) . . ? 
P1 Fe1 Fe2 156.48(4) . . ? 
P2 Fe1 Fe2 110.44(4) . . ? 
S1 Fe1 Fe2 56.66(3) . . ? 
S2 Fe1 Fe2 56.00(3) . . ? 
C37 Fe2 C38 91.55(17) . . ? 
C37 Fe2 P3 96.43(12) . . ? 
C38 Fe2 P3 93.01(13) . . ? 
C37 Fe2 S2 153.62(12) . . ? 
C38 Fe2 S2 91.08(11) . . ? 
P3 Fe2 S2 109.64(4) . . ? 
C37 Fe2 S1 87.44(13) . . ? 
C38 Fe2 S1 164.44(13) . . ? 
P3 Fe2 S1 102.53(4) . . ? 
S2 Fe2 S1 83.12(4) . . ? 
C37 Fe2 Fe1 98.59(12) . . ? 
C38 Fe2 Fe1 109.62(12) . . ? 
P3 Fe2 Fe1 152.33(3) . . ? 
S2 Fe2 Fe1 56.01(3) . . ? 
S1 Fe2 Fe1 55.32(3) . . ? 
C56B Fe3 C44B 135.0(12) . . ? 
C56B Fe3 C57B 43.6(13) . . ? 
C44B Fe3 C57B 112.3(15) . . ? 
C56B Fe3 C48B 115.1(15) . . ? 
C44B Fe3 C48B 42.4(6) . . ? 
C57B Fe3 C48B 128.9(11) . . ? 
C45 Fe3 C46 41.3(3) . . ? 
C45 Fe3 C55 137.2(3) . . ? 
C46 Fe3 C55 110.1(3) . . ? 
C45 Fe3 C54 113.9(3) . . ? 
C46 Fe3 C54 118.0(3) . . ? 
C55 Fe3 C54 41.53(18) . . ? 
C45 Fe3 C53 117.3(3) . . ? 
C46 Fe3 C53 148.7(3) . . ? 
C55 Fe3 C53 69.0(2) . . ? 
C54 Fe3 C53 40.05(19) . . ? 
C45 Fe3 C47 69.2(3) . . ? 
C46 Fe3 C47 40.5(3) . . ? 
C55 Fe3 C47 111.3(3) . . ? 
C54 Fe3 C47 145.5(3) . . ? 
C53 Fe3 C47 170.8(3) . . ? 
C45 Fe3 C48 70.0(3) . . ? 
C46 Fe3 C48 69.3(3) . . ? 
C55 Fe3 C48 139.8(2) . . ? 
C54 Fe3 C48 172.5(3) . . ? 
C53 Fe3 C48 132.7(3) . . ? 
C47 Fe3 C48 41.3(2) . . ? 
C45 Fe3 C56 174.4(3) . . ? 
C46 Fe3 C56 133.1(3) . . ? 
C55 Fe3 C56 40.9(2) . . ? 
C54 Fe3 C56 68.2(2) . . ? 
C53 Fe3 C56 67.8(2) . . ? 
C47 Fe3 C56 106.0(3) . . ? 
C48 Fe3 C56 108.6(3) . . ? 
C13 P1 C1 100.4(4) . . ? 
C13 P1 C1B 103.3(5) . . ? 
C13 P1 C7B 103.0(6) . . ? 
C1B P1 C7B 103.0(7) . . ? 
C13 P1 C7 101.7(4) . . ? 
C1 P1 C7 101.8(5) . . ? 
C13 P1 Fe1 107.86(14) . . ? 
C1 P1 Fe1 121.7(4) . . ? 
C1B P1 Fe1 116.9(4) . . ? 
C7B P1 Fe1 120.7(7) . . ? 
C7 P1 Fe1 120.0(4) . . ? 
C14 P2 C21 102.82(19) . . ? 
C14 P2 C15 99.6(4) . . ? 
C21 P2 C15 99.7(4) . . ? 
C14 P2 C15B 103.1(4) . . ? 
C21 P2 C15B 102.2(4) . . ? 
C14 P2 Fe1 107.00(15) . . ? 
C21 P2 Fe1 120.70(12) . . ? 
C15 P2 Fe1 123.5(4) . . ? 
C15B P2 Fe1 118.6(4) . . ? 
C39 P3 C41 101.88(18) . . ? 
C39 P3 C43 103.71(18) . . ? 
C41 P3 C43 106.23(16) . . ? 
C39 P3 Fe2 120.36(13) . . ? 
C41 P3 Fe2 111.55(13) . . ? 
C43 P3 Fe2 111.80(13) . . ? 
C28 S1 Fe1 112.19(12) . . ? 
C28 S1 Fe2 111.33(13) . . ? 
Fe1 S1 Fe2 68.02(3) . . ? 
C29 S2 Fe2 109.98(11) . . ? 
C29 S2 Fe1 114.26(13) . . ? 
Fe2 S2 Fe1 67.99(3) . . ? 
C28 N1 C29 113.3(3) . . ? 
C28 N1 C30 114.4(3) . . ? 
C29 N1 C30 113.4(3) . . ? 
C2 C1 C6 120.0 . . ? 
C2 C1 P1 117.5(6) . . ? 
C6 C1 P1 122.0(6) . . ? 
C1 C2 C3 120.0 . . ? 
C1 C2 H2A 120.0 . . ? 
C3 C2 H2A 120.0 . . ? 
C4 C3 C2 120.0 . . ? 
C4 C3 H3A 120.0 . . ? 
C2 C3 H3A 120.0 . . ? 
C3 C4 C5 120.0 . . ? 
C3 C4 H4A 120.0 . . ? 
C5 C4 H4A 120.0 . . ? 
C6 C5 C4 120.0 . . ? 
C6 C5 H5A 120.0 . . ? 
C4 C5 H5A 120.0 . . ? 
C5 C6 C1 120.0 . . ? 
C5 C6 H6A 120.0 . . ? 
C1 C6 H6A 120.0 . . ? 
C2B C1B C6B 120.0 . . ? 
C2B C1B P1 120.5(8) . . ? 
C6B C1B P1 118.9(8) . . ? 
C1B C2B C3B 120.0 . . ? 
C1B C2B H2B 120.0 . . ? 
C3B C2B H2B 120.0 . . ? 
C2B C3B C4B 120.0 . . ? 
C2B C3B H3B 120.0 . . ? 
C4B C3B H3B 120.0 . . ? 
C5B C4B C3B 120.0 . . ? 
C5B C4B H4B 120.0 . . ? 
C3B C4B H4B 120.0 . . ? 
C4B C5B C6B 120.0 . . ? 
C4B C5B H5B 120.0 . . ? 
C6B C5B H5B 120.0 . . ? 
C5B C6B C1B 120.0 . . ? 
C5B C6B H6B 120.0 . . ? 
C1B C6B H6B 120.0 . . ? 
C8 C7 C12 120.0 . . ? 
C8 C7 P1 118.7(7) . . ? 
C12 C7 P1 121.3(7) . . ? 
C9 C8 C7 120.0 . . ? 
C9 C8 H8A 120.0 . . ? 
C7 C8 H8A 120.0 . . ? 
C8 C9 C10 120.0 . . ? 
C8 C9 H9A 120.0 . . ? 
C10 C9 H9A 120.0 . . ? 
C9 C10 C11 120.0 . . ? 
C9 C10 H10A 120.0 . . ? 
C11 C10 H10A 120.0 . . ? 
C12 C11 C10 120.0 . . ? 
C12 C11 H11A 120.0 . . ? 
C10 C11 H11A 120.0 . . ? 
C11 C12 C7 120.0 . . ? 
C11 C12 H12A 120.0 . . ? 
C7 C12 H12A 120.0 . . ? 
C8B C7B C12B 120.0 . . ? 
C8B C7B P1 121.7(11) . . ? 
C12B C7B P1 118.2(11) . . ? 
C9B C8B C7B 120.0 . . ? 
C9B C8B H8B 120.0 . . ? 
C7B C8B H8B 120.0 . . ? 
C8B C9B C10B 120.0 . . ? 
C8B C9B H9B 120.0 . . ? 
C10B C9B H9B 120.0 . . ? 
C11B C10B C9B 120.0 . . ? 
C11B C10B H10B 120.0 . . ? 
C9B C10B H10B 120.0 . . ? 
C10B C11B C12B 120.0 . . ? 
C10B C11B H11B 120.0 . . ? 
C12B C11B H11B 120.0 . . ? 
C11B C12B C7B 120.0 . . ? 
C11B C12B H12B 120.0 . . ? 
C7B C12B H12B 120.0 . . ? 
C14 C13 P1 118.1(3) . . ? 
C14 C13 H13A 120.9 . . ? 
P1 C13 H13A 120.9 . . ? 
C13 C14 P2 117.8(3) . . ? 
C13 C14 H14A 121.1 . . ? 
P2 C14 H14A 121.1 . . ? 
C16 C15 C20 120.0 . . ? 
C16 C15 P2 118.9(6) . . ? 
C20 C15 P2 120.7(6) . . ? 
C17 C16 C15 120.0 . . ? 
C17 C16 H16A 120.0 . . ? 
C15 C16 H16A 120.0 . . ? 
C16 C17 C18 120.0 . . ? 
C16 C17 H17A 120.0 . . ? 
C18 C17 H17A 120.0 . . ? 
C19 C18 C17 120.0 . . ? 
C19 C18 H18A 120.0 . . ? 
C17 C18 H18A 120.0 . . ? 
C18 C19 C20 120.0 . . ? 
C18 C19 H19A 120.0 . . ? 
C20 C19 H19A 120.0 . . ? 
C19 C20 C15 120.0 . . ? 
C19 C20 H20A 120.0 . . ? 
C15 C20 H20A 120.0 . . ? 
C16B C15B C20B 120.0 . . ? 
C16B C15B P2 124.0(7) . . ? 
C20B C15B P2 115.8(7) . . ? 
C17B C16B C15B 120.0 . . ? 
C17B C16B H16B 120.0 . . ? 
C15B C16B H16B 120.0 . . ? 
C16B C17B C18B 120.0 . . ? 
C16B C17B H17B 120.0 . . ? 
C18B C17B H17B 120.0 . . ? 
C19B C18B C17B 120.0 . . ? 
C19B C18B H18B 120.0 . . ? 
C17B C18B H18B 120.0 . . ? 
C18B C19B C20B 120.0 . . ? 
C18B C19B H19B 120.0 . . ? 
C20B C19B H19B 120.0 . . ? 
C19B C20B C15B 120.0 . . ? 
C19B C20B H20B 120.0 . . ? 
C15B C20B H20B 120.0 . . ? 
C22 C21 C26 118.2(4) . . ? 
C22 C21 P2 120.5(3) . . ? 
C26 C21 P2 121.2(3) . . ? 
C21 C22 C23 120.8(4) . . ? 
C21 C22 H22A 119.6 . . ? 
C23 C22 H22A 119.6 . . ? 
C24 C23 C22 119.9(4) . . ? 
C24 C23 H23A 120.0 . . ? 
C22 C23 H23A 120.0 . . ? 
C25 C24 C23 119.9(4) . . ? 
C25 C24 H24A 120.1 . . ? 
C23 C24 H24A 120.1 . . ? 
C24 C25 C26 120.7(4) . . ? 
C24 C25 H25A 119.7 . . ? 
C26 C25 H25A 119.7 . . ? 
C25 C26 C21 120.5(4) . . ? 
C25 C26 H26A 119.8 . . ? 
C21 C26 H26A 119.8 . . ? 
O1 C27 Fe1 177.6(4) . . ? 
N1 C28 S1 113.5(2) . . ? 
N1 C28 H28A 108.9 . . ? 
S1 C28 H28A 108.9 . . ? 
N1 C28 H28B 108.9 . . ? 
S1 C28 H28B 108.9 . . ? 
H28A C28 H28B 107.7 . . ? 
N1 C29 S2 115.5(2) . . ? 
N1 C29 H29A 108.4 . . ? 
S2 C29 H29A 108.4 . . ? 
N1 C29 H29B 108.4 . . ? 
S2 C29 H29B 108.4 . . ? 
H29A C29 H29B 107.5 . . ? 
N1 C30 C31B 118.3(11) . . ? 
N1 C30 C31 117.8(9) . . ? 
N1 C30 H30A 107.9 . . ? 
C31 C30 H30A 107.9 . . ? 
N1 C30 H30B 107.9 . . ? 
C31 C30 H30B 107.9 . . ? 
H30A C30 H30B 107.2 . . ? 
C32 C31 C36 120.0 . . ? 
C32 C31 C30 125.4(10) . . ? 
C36 C31 C30 114.6(10) . . ? 
C33 C32 C31 120.0 . . ? 
C33 C32 H32A 120.0 . . ? 
C31 C32 H32A 120.0 . . ? 
C34 C33 C32 120.0 . . ? 
C34 C33 H33A 120.0 . . ? 
C32 C33 H33A 120.0 . . ? 
C33 C34 C35 120.0 . . ? 
C33 C34 H34A 120.0 . . ? 
C35 C34 H34A 120.0 . . ? 
C36 C35 C34 120.0 . . ? 
C36 C35 H35A 120.0 . . ? 
C34 C35 H35A 120.0 . . ? 
C35 C36 C31 120.0 . . ? 
C35 C36 H36A 120.0 . . ? 
C31 C36 H36A 120.0 . . ? 
C32B C31B C36B 120.0 . . ? 
C32B C31B C30 115.5(13) . . ? 
C36B C31B C30 124.4(13) . . ? 
C31B C32B C33B 120.0 . . ? 
C31B C32B H32B 120.0 . . ? 
C33B C32B H32B 120.0 . . ? 
C34B C33B C32B 120.0 . . ? 
C34B C33B H33B 120.0 . . ? 
C32B C33B H33B 120.0 . . ? 
C33B C34B C35B 120.0 . . ? 
C33B C34B H34B 120.0 . . ? 
C35B C34B H34B 120.0 . . ? 
C36B C35B C34B 120.0 . . ? 
C36B C35B H35B 120.0 . . ? 
C34B C35B H35B 120.0 . . ? 
C35B C36B C31B 120.0 . . ? 
C35B C36B H36B 120.0 . . ? 
C31B C36B H36B 120.0 . . ? 
O2 C37 Fe2 179.0(3) . . ? 
O3 C38 Fe2 177.1(3) . . ? 
C40 C39 P3 113.0(3) . . ? 
C40 C39 H39A 109.0 . . ? 
P3 C39 H39A 109.0 . . ? 
C40 C39 H39B 109.0 . . ? 
P3 C39 H39B 109.0 . . ? 
H39A C39 H39B 107.8 . . ? 
C39 C40 H40A 109.5 . . ? 
C39 C40 H40B 109.5 . . ? 
H40A C40 H40B 109.5 . . ? 
C39 C40 H40C 109.5 . . ? 
H40A C40 H40C 109.5 . . ? 
H40B C40 H40C 109.5 . . ? 
C42 C41 P3 119.1(3) . . ? 
C42 C41 H41A 107.5 . . ? 
P3 C41 H41A 107.5 . . ? 
C42 C41 H41B 107.5 . . ? 
P3 C41 H41B 107.5 . . ? 
H41A C41 H41B 107.0 . . ? 
C41 C42 H42A 109.5 . . ? 
C41 C42 H42B 109.5 . . ? 
H42A C42 H42B 109.5 . . ? 
C41 C42 H42C 109.5 . . ? 
H42A C42 H42C 109.5 . . ? 
H42B C42 H42C 109.5 . . ? 
C44B C43 P3 123.0(19) . . ? 
C44 C43 P3 116.3(12) . . ? 
C44 C43 H43A 108.2 . . ? 
P3 C43 H43A 108.2 . . ? 
C44 C43 H43B 108.2 . . ? 
P3 C43 H43B 108.2 . . ? 
H43A C43 H43B 107.4 . . ? 
C45 C44 C48 108.0(5) . . ? 
C45 C44 C43 131.9(6) . . ? 
C48 C44 C43 119.6(7) . . ? 
C45 C44 Fe3 67.3(9) . . ? 
C48 C44 Fe3 68.8(11) . . ? 
C43 C44 Fe3 122.7(17) . . ? 
C46 C45 C44 107.6(6) . . ? 
C46 C45 C49 127.7(7) . . ? 
C44 C45 C49 124.7(6) . . ? 
C46 C45 Fe3 69.7(5) . . ? 
C44 C45 Fe3 71.4(11) . . ? 
C49 C45 Fe3 126.0(8) . . ? 
C47 C46 C45 108.9(5) . . ? 
C47 C46 C50 127.9(7) . . ? 
C45 C46 C50 123.2(8) . . ? 
C47 C46 Fe3 70.6(5) . . ? 
C45 C46 Fe3 68.9(5) . . ? 
C50 C46 Fe3 125.6(7) . . ? 
C46 C47 C48 108.6(5) . . ? 
C46 C47 C51 124.7(7) . . ? 
C48 C47 C51 126.6(7) . . ? 
C46 C47 Fe3 68.9(5) . . ? 
C48 C47 Fe3 69.5(5) . . ? 
C51 C47 Fe3 131.0(6) . . ? 
C44 C48 C47 106.8(5) . . ? 
C44 C48 C52 127.9(6) . . ? 
C47 C48 C52 125.2(6) . . ? 
C44 C48 Fe3 70.2(12) . . ? 
C47 C48 Fe3 69.2(5) . . ? 
C52 C48 Fe3 129.0(8) . . ? 
C45 C49 H49A 109.5 . . ? 
C45 C49 H49B 109.5 . . ? 
H49A C49 H49B 109.5 . . ? 
C45 C49 H49C 109.5 . . ? 
H49A C49 H49C 109.5 . . ? 
H49B C49 H49C 109.5 . . ? 
C46 C50 H50A 109.5 . . ? 
C46 C50 H50B 109.5 . . ? 
H50A C50 H50B 109.5 . . ? 
C46 C50 H50C 109.5 . . ? 
H50A C50 H50C 109.5 . . ? 
H50B C50 H50C 109.5 . . ? 
C47 C51 H51A 109.5 . . ? 
C47 C51 H51B 109.5 . . ? 
H51A C51 H51B 109.5 . . ? 
C47 C51 H51C 109.5 . . ? 
H51A C51 H51C 109.5 . . ? 
H51B C51 H51C 109.5 . . ? 
C48 C52 H52A 109.5 . . ? 
C48 C52 H52B 109.5 . . ? 
H52A C52 H52B 109.5 . . ? 
C48 C52 H52C 109.5 . . ? 
H52A C52 H52C 109.5 . . ? 
H52B C52 H52C 109.5 . . ? 
C45B C44B C48B 109.4(7) . . ? 
C45B C44B C43 120.3(8) . . ? 
C48B C44B C43 128.6(11) . . ? 
C45B C44B Fe3 74.5(14) . . ? 
C48B C44B Fe3 71.4(15) . . ? 
C43 C44B Fe3 132(3) . . ? 
C46B C45B C44B 106.5(7) . . ? 
C46B C45B C49B 127.1(8) . . ? 
C44B C45B C49B 126.4(8) . . ? 
C46B C45B Fe3 70.9(8) . . ? 
C44B C45B Fe3 64.3(16) . . ? 
C49B C45B Fe3 129.9(12) . . ? 
C47B C46B C45B 109.7(7) . . ? 
C47B C46B C50B 127.7(10) . . ? 
C45B C46B C50B 122.6(10) . . ? 
C47B C46B Fe3 70.5(7) . . ? 
C45B C46B Fe3 69.5(8) . . ? 
C50B C46B Fe3 128.7(10) . . ? 
C46B C47B C48B 108.1(6) . . ? 
C46B C47B C51B 127.0(9) . . ? 
C48B C47B C51B 124.8(10) . . ? 
C46B C47B Fe3 70.5(7) . . ? 
C48B C47B Fe3 66.3(7) . . ? 
C51B C47B Fe3 128.9(10) . . ? 
C44B C48B C47B 106.0(6) . . ? 
C44B C48B C52B 126.4(8) . . ? 
C47B C48B C52B 127.5(8) . . ? 
C44B C48B Fe3 66.2(19) . . ? 
C47B C48B Fe3 72.7(7) . . ? 
C52B C48B Fe3 123.1(11) . . ? 
C45B C49B H49D 109.5 . . ? 
C45B C49B H49E 109.5 . . ? 
H49D C49B H49E 109.5 . . ? 
C45B C49B H49F 109.5 . . ? 
H49D C49B H49F 109.5 . . ? 
H49E C49B H49F 109.5 . . ? 
C46B C50B H50D 109.5 . . ? 
C46B C50B H50E 109.5 . . ? 
H50D C50B H50E 109.5 . . ? 
C46B C50B H50F 109.5 . . ? 
H50D C50B H50F 109.5 . . ? 
H50E C50B H50F 109.5 . . ? 
C47B C51B H51D 109.5 . . ? 
C47B C51B H51E 109.5 . . ? 
H51D C51B H51E 109.5 . . ? 
C47B C51B H51F 109.5 . . ? 
H51D C51B H51F 109.5 . . ? 
H51E C51B H51F 109.5 . . ? 
C48B C52B H52D 109.5 . . ? 
C48B C52B H52E 109.5 . . ? 
H52D C52B H52E 109.5 . . ? 
C48B C52B H52F 109.5 . . ? 
H52D C52B H52F 109.5 . . ? 
H52E C52B H52F 109.5 . . ? 
C54 C53 C57 109.4(4) . . ? 
C54 C53 C58 125.7(5) . . ? 
C57 C53 C58 124.6(5) . . ? 
C54 C53 Fe3 69.8(3) . . ? 
C57 C53 Fe3 71.4(3) . . ? 
C58 C53 Fe3 130.3(4) . . ? 
C53 C54 C55 108.8(4) . . ? 
C53 C54 C59 126.2(5) . . ? 
C55 C54 C59 124.9(5) . . ? 
C53 C54 Fe3 70.2(3) . . ? 
C55 C54 Fe3 69.2(4) . . ? 
C59 C54 Fe3 128.6(4) . . ? 
C56 C55 C54 106.1(4) . . ? 
C56 C55 C60 126.1(4) . . ? 
C54 C55 C60 127.7(5) . . ? 
C56 C55 Fe3 70.8(4) . . ? 
C54 C55 Fe3 69.2(3) . . ? 
C60 C55 Fe3 127.1(5) . . ? 
C55 C56 C57 108.2(4) . . ? 
C55 C56 C61 127.9(4) . . ? 
C57 C56 C61 123.8(5) . . ? 
C55 C56 Fe3 68.3(4) . . ? 
C57 C56 Fe3 70.0(4) . . ? 
C61 C56 Fe3 130.2(6) . . ? 
C53 C57 C56 107.4(4) . . ? 
C53 C57 C62 126.0(4) . . ? 
C56 C57 C62 126.4(5) . . ? 
C53 C57 Fe3 68.7(3) . . ? 
C56 C57 Fe3 69.3(4) . . ? 
C62 C57 Fe3 130.9(5) . . ? 
C53 C58 H58A 109.5 . . ? 
C53 C58 H58B 109.5 . . ? 
H58A C58 H58B 109.5 . . ? 
C53 C58 H58C 109.5 . . ? 
H58A C58 H58C 109.5 . . ? 
H58B C58 H58C 109.5 . . ? 
C54 C59 H59A 109.5 . . ? 
C54 C59 H59B 109.5 . . ? 
H59A C59 H59B 109.5 . . ? 
C54 C59 H59C 109.5 . . ? 
H59A C59 H59C 109.5 . . ? 
H59B C59 H59C 109.5 . . ? 
C55 C60 H60A 109.5 . . ? 
C55 C60 H60B 109.5 . . ? 
H60A C60 H60B 109.5 . . ? 
C55 C60 H60C 109.5 . . ? 
H60A C60 H60C 109.5 . . ? 
H60B C60 H60C 109.5 . . ? 
C56 C61 H61A 109.5 . . ? 
C56 C61 H61B 109.5 . . ? 
H61A C61 H61B 109.5 . . ? 
C56 C61 H61C 109.5 . . ? 
H61A C61 H61C 109.5 . . ? 
H61B C61 H61C 109.5 . . ? 
C57 C62 H62A 109.5 . . ? 
C57 C62 H62B 109.5 . . ? 
H62A C62 H62B 109.5 . . ? 
C57 C62 H62C 109.5 . . ? 
H62A C62 H62C 109.5 . . ? 
H62B C62 H62C 109.5 . . ? 
C54B C53B C57B 108.9(10) . . ? 
C54B C53B C58B 126.8(14) . . ? 
C57B C53B C58B 123.5(15) . . ? 
C54B C53B Fe3 70(2) . . ? 
C57B C53B Fe3 62(3) . . ? 
C58B C53B Fe3 126(3) . . ? 
C53B C54B C55B 108.3(10) . . ? 
C53B C54B C59B 124.9(14) . . ? 
C55B C54B C59B 126.7(15) . . ? 
C53B C54B Fe3 72(2) . . ? 
C55B C54B Fe3 69(3) . . ? 
C59B C54B Fe3 122(3) . . ? 
C56B C55B C54B 106.4(10) . . ? 
C56B C55B C60B 126.1(14) . . ? 
C54B C55B C60B 127.4(14) . . ? 
C56B C55B Fe3 61(4) . . ? 
C54B C55B Fe3 72(3) . . ? 
C60B C55B Fe3 129(5) . . ? 
C55B C56B C57B 107.3(10) . . ? 
C55B C56B C61B 127.6(17) . . ? 
C57B C56B C61B 123.8(16) . . ? 
C55B C56B Fe3 77(4) . . ? 
C57B C56B Fe3 71(3) . . ? 
C61B C56B Fe3 127(5) . . ? 
C53B C57B C56B 108.0(9) . . ? 
C53B C57B C62B 124.4(15) . . ? 
C56B C57B C62B 127.1(15) . . ? 
C53B C57B Fe3 79(3) . . ? 
C56B C57B Fe3 66(3) . . ? 
C62B C57B Fe3 128(4) . . ? 
C53B C58B H58D 109.5 . . ? 
C53B C58B H58E 109.5 . . ? 
H58D C58B H58E 109.5 . . ? 
C53B C58B H58F 109.5 . . ? 
H58D C58B H58F 109.5 . . ? 
H58E C58B H58F 109.5 . . ? 
C54B C59B H59D 109.5 . . ? 
C54B C59B H59E 109.5 . . ? 
H59D C59B H59E 109.5 . . ? 
C54B C59B H59F 109.5 . . ? 
H59D C59B H59F 109.5 . . ? 
H59E C59B H59F 109.5 . . ? 
C55B C60B H60D 109.5 . . ? 
C55B C60B H60E 109.5 . . ? 
H60D C60B H60E 109.5 . . ? 
C55B C60B H60F 109.5 . . ? 
H60D C60B H60F 109.5 . . ? 
H60E C60B H60F 109.5 . . ? 
C56B C61B H61D 109.5 . . ? 
C56B C61B H61E 109.5 . . ? 
H61D C61B H61E 109.5 . . ? 
C56B C61B H61F 109.5 . . ? 
H61D C61B H61F 109.5 . . ? 
H61E C61B H61F 109.5 . . ? 
C57B C62B H62D 109.5 . . ? 
C57B C62B H62E 109.5 . . ? 
H62D C62B H62E 109.5 . . ? 
C57B C62B H62F 109.5 . . ? 
H62D C62B H62F 109.5 . . ? 
H62E C62B H62F 109.5 . . ? 
 
_refine_diff_density_max    1.184 
_refine_diff_density_min   -0.720 
_refine_diff_density_rms    0.059 
 
_shelxl_version_number 2012-9 
_publ_requested_category         FM 
 
_publ_section_references 
; 
Bruker (2010). APEX2. Bruker AXS, Inc., Madison, Wisconsin, USA. 
 
Bruker (2005). SAINT, SHELXTL, XCIF, XPREP.  Bruker AXS, Inc., Madison, 
Wisconsin, USA. 
 
Bruker (2008).  SADABS, TWINABS. Bruker AXS, Inc., Madison, Wisconsin, USA. 
 
CrystalMaker (1994).  CrystalMaker, a crystal and molecular structures 
program for Mac and Windows. CrystalMaker Software Ltd., Oxford, England 
(www.crystalmaker.com). 
 
Orpen, A.G., Brammer, L., Allen, F.H., Kennard, O., 
Watson, D.G., and Taylor, R.  (1989).  J. Chem. Soc. Dalton Trans. II. 
S1-S83. 
 
Spek, A. L. and van der Sluis, P. (1990).  Acta Cryst. A46, 
194-201. 
 
Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122 

Sheldrick, G.M. (2013) SHELX-2013v9, SHELXS, SHELXL. Gottingen, Germany. 
; 
 
_publ_section_figure_captions 
; 
Figure 1.  SHELXTL (Bruker, 2005) plot showing 35% probability ellipsoids 
for non-H atoms and circles of arbitrary size for H atoms, showing only the 
majority components of disordered positions. 
; 
 
_publ_section_exptl_prep 
; 
Crystals were grown from a diethylether solution. 
; 
 
_publ_section_exptl_refinement 
; 
A structural model consisting of the host plus 1/3 of a disordered diethylether 
solvate molecule was developed; however, positions for the idealized solvate 
molecules were poorly determined.  This model converged with wR2 = 0.1958 and 
R1 = 0.0566 for 976 parameters with 1424 restraints against 11088 data.  Since 
positions for the solvate molecules were poorly determined a second structural 
model was refined with contributions from the solvate molecules removed from 
the diffraction data using the bypass procedure in PLATON (Spek, 1990).  No 
positions for the host network differed by more than two su's between these two 
refined models.  The electron count from the "squeeze" model converged in good 
agreement with the number of solvate molecules predicted by the complete refinem 
The "squeeze" data are reported here. 
 
 
There is disorder in several parts of the target molecule. Three of the four phe 
rings attached to P1 and P2 are disordered over two sites.  The like P-C distanc 
were restrained to be similar (esd 0.01).  The phenyl ring attached to C30 is 
disordered over two sites.  The C30-C31/C31B distances were restrained to be 
similar (esd 0.01).  All of the phenyl rings in the molecule were constrained 
to be a perfect hexagon (C-C dist. 1.39/%A).  Both Cp* ligands are disordered 
over two sites. The C43-C44/C44B distance as well as all of the like C-C distanc 
were restrained to be similar (esd 0.01).  All of the C atoms in both Cp* 
ligands were restrained to behave relatively isotropic.  Rigid-bond restraints 
(esd 0.01) were imposed on displacement parameters for all disordered sites and 
similar displacement amplitudes (esd 0.01) were imposed on disordered sites 
overlapping by less than the sum of van der Waals radii. 
 
Methyl H atom positions, R-CH~3~, were optimized by rotation about R-C bonds 
with idealized C-H, R--H and H--H distances.  The methyl H atoms 
on C61B were added geometrically and were not allowed to rotate about R-C bonds 
because refinement of the data would not converge when rotation was allowed. 
Remaining H atoms were included as riding idealized contributors.  Methyl H 
atom U's were assigned as 1.5 times U~eq~ of the carrier atom; remaining H 
atom U's were assigned as 1.2 times carrier U~eq~. 
; 
 

 
_platon_squeeze_details 
; 
A total of 295 electrons were squeezed out of the unit cell.  This accounts 
for the 6 diethylether molecules that were modeled in the unit cell prior 
to sqeezing the data.  Some of the voids from which the electron density 
was squeezed are broken into smaller sizes (volume of 48; electron count 
of 8) due to the disorder in the molecule.  This is why there are three large 
voids and many smaller voids. 
; 

 
loop_ 
 _exptl_crystal_face_index_h 
 _exptl_crystal_face_index_k 
 _exptl_crystal_face_index_l 
 _exptl_crystal_face_perp_dist 
   -1.00    0.00    0.00    0.1210 
    1.00    0.00    0.00    0.0760 
    2.00    0.00   -1.00    0.1150 
   -2.00    0.00   -1.00    0.1660 
    1.00    0.00    2.00    0.1160 
   -1.00    2.00    0.00    0.0540 
    1.00   -2.00    0.00    0.0520 
   -2.00    5.00   -1.00    0.0560 
    1.00    2.00    0.00    0.0680 
   -2.00    1.00    0.00    0.1170 
 
loop_ 
  _platon_squeeze_void_nr 
  _platon_squeeze_void_average_x 
  _platon_squeeze_void_average_y 
  _platon_squeeze_void_average_z 
  _platon_squeeze_void_volume 
  _platon_squeeze_void_count_electrons 
  _platon_squeeze_void_content 
   1  0.000  0.000  0.000       126        51 ' ' 
   2  0.018  0.275  0.759        48         8 ' ' 
   3 -0.018  0.725  0.241        48         8 ' ' 
   4  0.076  0.684  0.908        48         8 ' ' 
   5  0.058  0.409  0.426        48         8 ' ' 
   6  0.257  0.982  0.759        48         8 ' ' 
   7  0.275  0.257  0.241        48         8 ' ' 
   8  0.315  0.392  0.908        48         8 ' ' 
   9  0.333  0.667  0.667       125        50 ' ' 
  10  0.351  0.942  0.426        48         8 ' ' 
  11  0.409  0.351  0.574        48         8 ' ' 
  12  0.391  0.076  0.092        48         8 ' ' 
  13  0.591  0.649  0.426        48         8 ' ' 
  14  0.608  0.924  0.908        48         8 ' ' 
  15  0.649  0.058  0.574        48         8 ' ' 
  16  0.667  0.333  0.333       125        50 ' ' 
  17  0.684  0.608  0.092        48         8 ' ' 
  18  0.743  1.018  0.241        48         8 ' ' 
  19  0.725  0.743  0.759        48         8 ' ' 
  20  0.924  0.316  0.092        48         8 ' ' 
  21  0.942  0.591  0.574        48         8 ' ' 
_shelx_res_file 
; 
TITL bm43va in R-3 
CELL 0.71073  37.6828  37.6828  22.1603  90.000  90.000 120.000 
ZERR   18.00   0.0018   0.0018   0.0021   0.000   0.000   0.000 
LATT  3 
SYMM -Y, X-Y, Z 
SYMM -X+Y, -X, Z 
SFAC C H N O P S FE 
UNIT 1140 1356 18 60 54 36 54 
TEMP -85.000 
SIZE 0.108 0.242 0.474 
ACTA 
L.S. 10 
BOND $H 
HTAB 
WPDB -2 
FMAP 2 
PLAN 20 
OMIT -1 2 0 
OMIT 0 4 2 
OMIT -1 1 1 
REM CP* restraints 
sadi 0.01 c44 c43 c44b c43 
 
simu 0.01 0.02 c44 > c52b 
delu 0.01 c44 > c48 c44b > C48b 
simu 0.01 0.02 c53 > C62b 
delu 0.01 c53 > c57 c53b > C57b 
isor 0.005 c49 > c51 
isor 0.005 c49b > c51b 
isor 0.005 c58 > c62 
isor 0.005 c58b > c62b 
 
rem phenyl restraints 
sadi 0.01 p1 c1 p1 c1b p1 c7 p1 c7b p2 c15 p2 c15b 
simu 0.01 0.02 c1 > C6b 
delu 0.01 c1 > C6b 
SIMU 0.01 0.02 C7 > C12b 
delu 0.01 c7 > C12b 
simu 0.01 0.02 c15 > C20b 
delu 0.01 c15 > C20b 
 
sadi 0.01 c31 c30 c31b c30 
simu 0.01 0.02 c31 > C36b 
delu 0.01 c31 > C36b 
 
WGHT    0.063800    5.939000 
FVAR       5.36161   0.59897   0.89067   0.54390   0.53655   0.62243   0.56499 
FE1   7    0.755943    0.051482    0.887772    11.00000    0.05440    0.06008 = 
         0.03565    0.00220    0.00692    0.03434 
FE2   7    0.810478    0.103623    0.817942    11.00000    0.05313    0.06102 = 
         0.03231    0.00140    0.00268    0.03547 
FE3   7    0.937814    0.076083    0.669033    11.00000    0.05589    0.06744 = 
         0.03422   -0.00524    0.00185    0.03539 
P1    5    0.731789    0.008569    0.962970    11.00000    0.06936    0.06542 = 
         0.04541    0.00966    0.01245    0.04100 
P2    5    0.711994    0.071183    0.913122    11.00000    0.05928    0.06780 = 
         0.04130    0.00756    0.01316    0.03977 
P3    5    0.874524    0.138570    0.783331    11.00000    0.05716    0.06151 = 
         0.03002    0.00221    0.00228    0.03694 
S1    6    0.804088    0.041836    0.843046    11.00000    0.05346    0.05816 = 
         0.03795   -0.00216    0.00245    0.03310 
S2    6    0.810405    0.111174    0.919537    11.00000    0.05828    0.06125 = 
         0.03408    0.00011    0.00398    0.03629 
N1    3    0.870936    0.089709    0.913848    11.00000    0.05057    0.06088 = 
         0.04032   -0.00221   -0.00323    0.03383 
O1    4    0.697893   -0.006296    0.801171    11.00000    0.07205    0.07865 = 
         0.06364   -0.01382   -0.00708    0.03428 
O2    4    0.771787    0.066964    0.703573    11.00000    0.06832    0.08639 = 
         0.04845   -0.00966   -0.01418    0.03219 
O3    4    0.796982    0.172026    0.796779    11.00000    0.09817    0.08807 = 
         0.06464    0.01678    0.01650    0.06933 
part 1 41 
AFIX  66 
C1    1    0.759809    0.018312    1.034280    41.00000    0.07648    0.06128 = 
         0.04811    0.01003    0.00873    0.04157 
C2    1    0.756340    0.044191    1.075551    41.00000    0.08297    0.07227 = 
         0.05815   -0.00059    0.00784    0.04583 
AFIX  43 
H2A   2    0.737198    0.053185    1.068721    41.00000   -1.20000 
AFIX  65 
 
C3    1    0.780876    0.056911    1.126817    41.00000    0.08882    0.07905 = 
         0.06155   -0.00249    0.00618    0.04559 
AFIX  43 
H3A   2    0.778505    0.074598    1.155024    41.00000   -1.20000 
AFIX  65 
C4    1    0.808883    0.043752    1.136810    41.00000    0.08711    0.07827 = 
         0.05568    0.00479   -0.00235    0.04263 
AFIX  43 
H4A   2    0.825653    0.052445    1.171848    41.00000   -1.20000 
AFIX  65 
C5    1    0.812353    0.017872    1.095539    41.00000    0.08732    0.07301 = 
         0.06233    0.00942   -0.00369    0.04833 
AFIX  43 
H5A   2    0.831494    0.008879    1.102370    41.00000   -1.20000 
AFIX  65 
C6    1    0.787817    0.005153    1.044274    41.00000    0.08082    0.06549 = 
         0.05059    0.00887    0.00779    0.04184 
AFIX  43 
H6A   2    0.790188   -0.012535    1.016067    41.00000   -1.20000 
 
part 2 -41 
AFIX  66 
C1B   1    0.763436    0.022031    1.031223   -41.00000    0.07702    0.06373 = 
         0.04267    0.01190    0.01410    0.03978 
C2B   1    0.770526    0.055789    1.065660   -41.00000    0.08634    0.06772 = 
         0.05838    0.00539    0.00531    0.03995 
AFIX  43 
H2B   2    0.755807    0.069639    1.057469   -41.00000   -1.20000 
AFIX  65 
C3B   1    0.799154    0.069281    1.112084   -41.00000    0.09512    0.07493 = 
         0.05804   -0.00102    0.00299    0.03899 
AFIX  43 
H3B   2    0.803999    0.092353    1.135621   -41.00000   -1.20000 
AFIX  65 
C4B   1    0.820691    0.049017    1.124069   -41.00000    0.09655    0.08280 = 
         0.05608    0.00627   -0.00358    0.04073 
AFIX  43 
H4B   2    0.840256    0.058239    1.155798   -41.00000   -1.20000 
AFIX  65 
C5B   1    0.813601    0.015259    1.089632   -41.00000    0.09004    0.07601 = 
         0.06242    0.00991   -0.00287    0.04161 
AFIX  43 
H5B   2    0.828321    0.001410    1.097823   -41.00000   -1.20000 
AFIX  65 
C6B   1    0.784973    0.001766    1.043208   -41.00000    0.08062    0.06933 = 
         0.05097    0.01173    0.00514    0.04082 
AFIX  43 
H6B   2    0.780128   -0.021306    1.019672   -41.00000   -1.20000 
AFIX  66 
part 0 
part 1 61 
C7    1    0.713875   -0.046404    0.950547    61.00000    0.06589    0.06528 = 
         0.05537    0.01088    0.00068    0.03724 
C8    1    0.730024   -0.057434    0.902449    61.00000    0.06459    0.06530 = 
         0.06644    0.00763    0.00520    0.03546 
AFIX  43 
H8A   2    0.749775   -0.036925    0.876665    61.00000   -1.20000 
AFIX  65 
C9    1    0.717273   -0.098472    0.892077    61.00000    0.07028    0.06942 = 
         0.07309    0.00039   -0.00170    0.03782 
AFIX  43 
H9A   2    0.728311   -0.106010    0.859204    61.00000   -1.20000 
AFIX  65 
C10   1    0.688374   -0.128480    0.929802    61.00000    0.08009    0.06314 = 
         0.07624    0.00374   -0.00720    0.03230 
AFIX  43 
H10A  2    0.679659   -0.156527    0.922713    61.00000   -1.20000 
AFIX  65 
C11   1    0.672224   -0.117450    0.977900    61.00000    0.07287    0.06770 = 
         0.06424    0.01269   -0.00894    0.02876 
AFIX  43 
H11A  2    0.652473   -0.137959    1.003683    61.00000   -1.20000 
AFIX  65 
C12   1    0.684975   -0.076412    0.988273    61.00000    0.06393    0.06814 = 
         0.05485    0.00604   -0.00243    0.02918 
AFIX  43 
H12A  2    0.673937   -0.068874    1.021145    61.00000   -1.20000 
AFIX  66 
 
part 2 -61 
C7B   1    0.715404   -0.046126    0.952046   -61.00000    0.06692    0.06582 = 
         0.05683    0.00809    0.00212    0.03553 
C8B   1    0.721631   -0.060680    0.897753   -61.00000    0.06324    0.06417 = 
         0.06178    0.00513    0.00264    0.03820 
AFIX  43 
H8B   2    0.736194   -0.042106    0.865986   -61.00000   -1.20000 
AFIX  65 
C9B   1    0.706550   -0.102410    0.889939   -61.00000    0.06678    0.06746 = 
         0.06866   -0.00044    0.00074    0.03407 
AFIX  43 
H9B   2    0.710806   -0.112357    0.852832   -61.00000   -1.20000 
AFIX  65 
C10B  1    0.685243   -0.129587    0.936419   -61.00000    0.07770    0.06281 = 
         0.07200    0.00751   -0.00466    0.03357 
AFIX  43 
H10B  2    0.674936   -0.158108    0.931078   -61.00000   -1.20000 
AFIX  65 
C11B  1    0.679016   -0.115034    0.990713   -61.00000    0.07578    0.06886 = 
         0.06411    0.01117   -0.00521    0.03227 
AFIX  43 
H11B  2    0.664454   -0.133608    1.022479   -61.00000   -1.20000 
AFIX  65 
C12B  1    0.694097   -0.073304    0.998527   -61.00000    0.06512    0.06714 = 
         0.05825    0.01037   -0.00368    0.03652 
AFIX  43 
H12B  2    0.689841   -0.063357    1.035634   -61.00000   -1.20000 
AFIX   0 
part 0 
C13   1    0.685413    0.006938    0.989020    11.00000    0.07416    0.08130 = 
         0.05812    0.02309    0.02815    0.04490 
AFIX  43 
H13A  2    0.668188   -0.012694    1.018058    11.00000   -1.20000 
AFIX   0 
C14   1    0.676292    0.033626    0.966658    11.00000    0.07400    0.09721 = 
         0.06016    0.02524    0.03119    0.05619 
AFIX  43 
H14A  2    0.651856    0.033369    0.978022    11.00000   -1.20000 
AFIX  66 
 
part 1 51 
C15   1    0.726245    0.118205    0.955036    51.00000    0.07069    0.08180 = 
         0.04465   -0.00207    0.00339    0.05425 
C16   1    0.718950    0.115705    1.016803    51.00000    0.07253    0.08616 = 
         0.04524   -0.00065   -0.00074    0.05640 
AFIX  43 
H16A  2    0.703669    0.089688    1.035643    51.00000   -1.20000 
AFIX  65 
C17   1    0.734013    0.151271    1.051004    51.00000    0.08470    0.09398 = 
         0.04792   -0.00836    0.00102    0.05374 
AFIX  43 
H17A  2    0.729027    0.149562    1.093219    51.00000   -1.20000 
AFIX  65 
C18   1    0.756372    0.189337    1.023439    51.00000    0.08625    0.08732 = 
         0.04987   -0.01871    0.00134    0.04464 
AFIX  43 
H18A  2    0.766668    0.213645    1.046814    51.00000   -1.20000 
AFIX  65 
C19   1    0.763668    0.191838    0.961672    51.00000    0.07773    0.07866 = 
         0.04989   -0.01471    0.00483    0.04172 
AFIX  43 
H19A  2    0.778949    0.217855    0.942833    51.00000   -1.20000 
AFIX  65 
C20   1    0.748604    0.156273    0.927470    51.00000    0.06849    0.08016 = 
         0.04377   -0.01208    0.00539    0.03822 
AFIX  43 
H20A  2    0.753590    0.157982    0.885255    51.00000   -1.20000 
part 2 -51 
AFIX  66 
C15B  1    0.731187    0.120458    0.953880   -51.00000    0.06526    0.08422 = 
         0.04196   -0.00268    0.00493    0.05400 
 
C16B  1    0.736349    0.124651    1.016082   -51.00000    0.08408    0.08892 = 
         0.04772   -0.00418   -0.00869    0.05244 
AFIX  43 
H16B  2    0.727360    0.101061    1.040745   -51.00000   -1.20000 
AFIX  65 
C17B  1    0.754662    0.163357    1.042198   -51.00000    0.08819    0.09544 = 
         0.04486   -0.00619   -0.00056    0.04855 
AFIX  43 
H17B  2    0.758190    0.166223    1.084711   -51.00000   -1.20000 
AFIX  65 
C18B  1    0.767813    0.197872    1.006113   -51.00000    0.07771    0.08543 = 
         0.04472   -0.01792    0.00595    0.04994 
AFIX  43 
H18B  2    0.780329    0.224326    1.023963   -51.00000   -1.20000 
AFIX  65 
C19B  1    0.762651    0.193680    0.943911   -51.00000    0.07580    0.08413 = 
         0.04041   -0.01476    0.00136    0.04032 
AFIX  43 
H19B  2    0.771639    0.217270    0.919249   -51.00000   -1.20000 
AFIX  65 
C20B  1    0.744338    0.154974    0.917794   -51.00000    0.06842    0.07952 = 
         0.04852   -0.00679    0.00327    0.03914 
AFIX  43 
H20B  2    0.740811    0.152109    0.875282   -51.00000   -1.20000 
AFIX   0 
part 0 
 
C21   1    0.677997    0.073823    0.856765    11.00000    0.05020    0.05612 = 
         0.05180    0.00356    0.00642    0.02998 
C22   1    0.686856    0.075389    0.795792    11.00000    0.05845    0.07797 = 
         0.05095    0.01156    0.01383    0.04054 
AFIX  43 
H22A  2    0.711226    0.075891    0.783338    11.00000   -1.20000 
AFIX   0 
C23   1    0.660397    0.076239    0.752449    11.00000    0.06413    0.07564 = 
         0.05092    0.00425    0.00124    0.03713 
AFIX  43 
H23A  2    0.666728    0.077178    0.710777    11.00000   -1.20000 
AFIX   0 
C24   1    0.625148    0.075714    0.770167    11.00000    0.05908    0.06270 = 
         0.06311   -0.00031   -0.00489    0.03569 
AFIX  43 
H24A  2    0.606925    0.075943    0.740750    11.00000   -1.20000 
AFIX   0 
C25   1    0.616393    0.074863    0.830279    11.00000    0.05031    0.06650 = 
         0.07178   -0.00800    0.00132    0.03385 
AFIX  43 
H25A  2    0.592138    0.074722    0.842385    11.00000   -1.20000 
AFIX   0 
C26   1    0.642558    0.074205    0.873673    11.00000    0.05889    0.06900 = 
         0.05667   -0.00434    0.00831    0.03618 
AFIX  43 
H26A  2    0.636291    0.074012    0.915237    11.00000   -1.20000 
AFIX   0 
C27   1    0.720427    0.016973    0.835944    11.00000    0.05969    0.07059 = 
         0.04639    0.00260    0.01126    0.04115 
C28   1    0.844388    0.048161    0.896086    11.00000    0.05944    0.06267 = 
         0.04216    0.00356    0.00478    0.03846 
AFIX  23 
H28A  2    0.831344    0.031509    0.932556    11.00000   -1.20000 
H28B  2    0.860976    0.037509    0.877084    11.00000   -1.20000 
AFIX   0 
C29   1    0.851343    0.105497    0.953586    11.00000    0.06068    0.06090 = 
         0.03872    0.00172   -0.00093    0.03455 
AFIX  23 
H29A  2    0.872564    0.132576    0.968915    11.00000   -1.20000 
H29B  2    0.839966    0.086916    0.988721    11.00000   -1.20000 
AFIX   0 
C30   1    0.911352    0.098349    0.935168    11.00000    0.05753    0.07013 = 
         0.04844    0.00536    0.00022    0.03678 
AFIX  23 
H30A  2    0.929343    0.128473    0.936920    11.00000   -1.20000 
H30B  2    0.922993    0.087969    0.904459    11.00000   -1.20000 
AFIX  66 
part 1 71 
 
C31   1    0.913636    0.080672    0.996776    71.00000    0.06440    0.06911 = 
         0.05312    0.00700   -0.00664    0.04044 
C32   1    0.906882    0.041328    1.006514    71.00000    0.07708    0.07539 = 
         0.05418    0.00203   -0.00742    0.04552 
AFIX  43 
H32A  2    0.898833    0.022461    0.973952    71.00000   -1.20000 
AFIX  65 
C33   1    0.911905    0.029589    1.063894    71.00000    0.09387    0.07632 = 
         0.05959    0.00832   -0.00831    0.05215 
AFIX  43 
H33A  2    0.907289    0.002699    1.070549    71.00000   -1.20000 
AFIX  65 
C34   1    0.923682    0.057195    1.111537    71.00000    0.09765    0.07436 = 
         0.06131    0.00574   -0.01465    0.04496 
AFIX  43 
H34A  2    0.927115    0.049172    1.150753    71.00000   -1.20000 
AFIX  65 
C35   1    0.930435    0.096539    1.101800    71.00000    0.09451    0.07399 = 
         0.06280    0.00542   -0.01641    0.03870 
AFIX  43 
H35A  2    0.938484    0.115406    1.134362    71.00000   -1.20000 
AFIX  65 
C36   1    0.925413    0.108278    1.044420    71.00000    0.07785    0.07280 = 
         0.05436    0.00508   -0.01008    0.03618 
AFIX  43 
H36A  2    0.930028    0.135167    1.037765    71.00000   -1.20000 
 
part 2 -71 
AFIX  66 
C31B  1    0.913979    0.080472    0.995728   -71.00000    0.06638    0.07048 = 
         0.05258    0.00509   -0.00603    0.03975 
C32B  1    0.908264    0.041085    0.993515   -71.00000    0.07756    0.07644 = 
         0.06103    0.00902   -0.01139    0.04571 
AFIX  43 
H32B  2    0.901361    0.026492    0.956427   -71.00000   -1.20000 
AFIX  65 
C33B  1    0.912650    0.023049    1.045568   -71.00000    0.09440    0.07626 = 
         0.06728    0.00383   -0.01107    0.04708 
AFIX  43 
H33B  2    0.908744   -0.003871    1.044055   -71.00000   -1.20000 
AFIX  65 
C34B  1    0.922750    0.044400    1.099833   -71.00000    0.09714    0.07008 = 
         0.06207    0.00558   -0.01765    0.04690 
AFIX  43 
H34B  2    0.925747    0.032073    1.135409   -71.00000   -1.20000 
AFIX  65 
C35B  1    0.928464    0.083788    1.102047   -71.00000    0.09168    0.06469 = 
         0.05690    0.00897   -0.01559    0.04270 
AFIX  43 
H35B  2    0.935367    0.098380    1.139135   -71.00000   -1.20000 
AFIX  65 
C36B  1    0.924079    0.101824    1.049995   -71.00000    0.07811    0.06476 = 
         0.05540    0.00740   -0.01049    0.03709 
AFIX  43 
H36B  2    0.927985    0.128743    1.051508   -71.00000   -1.20000 
AFIX   0 
part 0 
C37   1    0.787548    0.081674    0.749001    11.00000    0.04536    0.06206 = 
         0.04531    0.00629    0.00439    0.02968 
C38   1    0.801891    0.144711    0.806627    11.00000    0.06530    0.07096 = 
         0.03497    0.00242    0.00791    0.03980 
C39   1    0.915111    0.177979    0.829822    11.00000    0.06531    0.06562 = 
         0.04475   -0.00261   -0.00447    0.03144 
AFIX  23 
H39A  2    0.917903    0.165169    0.867176    11.00000   -1.20000 
H39B  2    0.941377    0.189621    0.807615    11.00000   -1.20000 
AFIX   0 
C40   1    0.907091    0.212628    0.846831    11.00000    0.11833    0.07852 = 
         0.08090   -0.02445   -0.00584    0.05294 
AFIX 137 
H40A  2    0.928715    0.231748    0.874072    11.00000   -1.50000 
H40B  2    0.880478    0.201190    0.867069    11.00000   -1.50000 
H40C  2    0.906935    0.227178    0.810268    11.00000   -1.50000 
AFIX   0 
C41   1    0.877819    0.167442    0.714371    11.00000    0.07184    0.06704 = 
         0.04070    0.00752   -0.00030    0.04693 
AFIX  23 
H41A  2    0.862898    0.147257    0.682048    11.00000   -1.20000 
H41B  2    0.862758    0.182262    0.722075    11.00000   -1.20000 
AFIX   0 
C42   1    0.919904    0.198361    0.689666    11.00000    0.08591    0.07994 = 
         0.05297    0.02155    0.01218    0.04639 
AFIX 137 
H42A  2    0.916680    0.209355    0.651278    11.00000   -1.50000 
H42B  2    0.936026    0.184814    0.683194    11.00000   -1.50000 
H42C  2    0.934057    0.220789    0.718646    11.00000   -1.50000 
AFIX   0 
C43   1    0.894540    0.104379    0.763015    11.00000    0.06313    0.06852 = 
         0.02918    0.00187    0.00645    0.04215 
AFIX  23 
H43A  2    0.912308    0.104913    0.796324    11.00000   -1.20000 
H43B  2    0.871107    0.076059    0.760216    11.00000   -1.20000 
AFIX   0 
PART   1 
C44   1    0.918464    0.114065    0.705315    21.00000    0.04760    0.05990 = 
         0.03241   -0.00082    0.00134    0.03353 
C45   1    0.961740    0.135094    0.693517    21.00000    0.05986    0.05875 = 
         0.04895   -0.00363    0.00392    0.03166 
C46   1    0.967108    0.132230    0.630433    21.00000    0.05971    0.06699 = 
         0.04637    0.00322    0.01487    0.03258 
C47   1    0.928388    0.108622    0.603407    21.00000    0.06579    0.07203 = 
         0.03649    0.00045    0.01039    0.03754 
C48   1    0.897427    0.095899    0.649624    21.00000    0.05822    0.06697 = 
         0.02975   -0.00253    0.00530    0.03004 
C49   1    0.994326    0.157097    0.740306    21.00000    0.05879    0.07295 = 
         0.08175   -0.01691    0.00130    0.02962 
AFIX 137 
H49A  2    1.002311    0.186159    0.740735    21.00000   -1.50000 
H49B  2    1.018257    0.154410    0.730669    21.00000   -1.50000 
H49C  2    0.983689    0.145091    0.780068    21.00000   -1.50000 
AFIX   0 
C50   1    1.009162    0.151782    0.600016    21.00000    0.08311    0.07975 = 
         0.09337    0.00938    0.04765    0.03513 
AFIX 137 
H50A  2    1.009483    0.168022    0.565262    21.00000   -1.50000 
H50B  2    1.014643    0.130240    0.586396    21.00000   -1.50000 
H50C  2    1.030297    0.169607    0.628907    21.00000   -1.50000 
AFIX   0 
C51   1    0.921229    0.101161    0.536761    21.00000    0.10787    0.09859 = 
         0.03302    0.00097    0.00844    0.05760 
AFIX 137 
H51A  2    0.920818    0.124475    0.517899    21.00000   -1.50000 
H51B  2    0.894900    0.076160    0.529892    21.00000   -1.50000 
H51C  2    0.943301    0.097980    0.519019    21.00000   -1.50000 
AFIX   0 
C52   1    0.852543    0.071383    0.639159    21.00000    0.06197    0.08576 = 
         0.04893   -0.00721   -0.01600    0.04322 
AFIX 137 
H52A  2    0.842544    0.089363    0.624602    21.00000   -1.50000 
H52B  2    0.838694    0.058426    0.677034    21.00000   -1.50000 
H52C  2    0.846772    0.050182    0.608935    21.00000   -1.50000 
AFIX   0 
PART   2 
same 0.01 c44 > C52 
C44B  1    0.920117    0.110770    0.708842   -21.00000    0.05118    0.05968 = 
         0.03038    0.00219   -0.00079    0.03276 
C45B  1    0.963672    0.132395    0.713428   -21.00000    0.05231    0.06435 = 
         0.03845    0.00342   -0.00318    0.03364 
C46B  1    0.978995    0.138711    0.653482   -21.00000    0.05945    0.06766 = 
         0.05043    0.00608    0.00690    0.03290 
C47B  1    0.946314    0.124617    0.612386   -21.00000    0.06263    0.06462 = 
         0.03472    0.00490    0.00589    0.03817 
C48B  1    0.908486    0.106728    0.646421   -21.00000    0.05613    0.06341 = 
         0.03537    0.00442    0.00164    0.03834 
C49B  1    0.988200    0.145999    0.770447   -21.00000    0.06260    0.07141 = 
         0.06940   -0.01045   -0.01459    0.03171 
AFIX 137 
H49D  2    0.995979    0.174501    0.778978   -21.00000   -1.50000 
H49E  2    1.012953    0.143906    0.765798   -21.00000   -1.50000 
H49F  2    0.971731    0.128498    0.803901   -21.00000   -1.50000 
AFIX   0 
C50B  1    1.024995    0.159969    0.639181   -21.00000    0.08160    0.09308 = 
         0.09750    0.01123    0.02469    0.03524 
AFIX 137 
H50D  2    1.038212    0.188645    0.652169   -21.00000   -1.50000 
H50E  2    1.028837    0.158811    0.595635   -21.00000   -1.50000 
H50F  2    1.037293    0.146016    0.660613   -21.00000   -1.50000 
AFIX   0 
C51B  1    0.949127    0.127318    0.545008   -21.00000    0.09729    0.09002 = 
         0.05371    0.01097    0.01747    0.04873 
AFIX 137 
H51D  2    0.945111    0.149775    0.531227   -21.00000   -1.50000 
H51E  2    0.927914    0.101467    0.527463   -21.00000   -1.50000 
H51F  2    0.976199    0.132481    0.532217   -21.00000   -1.50000 
AFIX   0 
C52B  1    0.866168    0.086298    0.622427   -21.00000    0.06887    0.07820 = 
         0.03520   -0.00647   -0.01679    0.04030 
AFIX 137 
H52D  2    0.859175    0.107062    0.610274   -21.00000   -1.50000 
H52E  2    0.847072    0.068752    0.653730   -21.00000   -1.50000 
H52F  2    0.864237    0.069553    0.587390   -21.00000   -1.50000 
AFIX   0 
PART   1 
C53   1    0.937643    0.036800    0.731758    31.00000    0.07118    0.07439 =
        0.04700   -0.00785   -0.00113    0.04782 
C54   1    0.971780    0.050791    0.694815    31.00000    0.05912    0.07848 = 
         0.05584   -0.01668   -0.01187    0.04479 
C55   1    0.958373    0.040224    0.633516    31.00000    0.07205    0.07354 = 
         0.04653   -0.01073    0.00612    0.04828 
C56   1    0.914695    0.017771    0.635458    31.00000    0.06459    0.07396 = 
         0.05062   -0.02383   -0.01467    0.04048 
C57   1    0.902167    0.016086    0.696910    31.00000    0.06736    0.06981 = 
         0.05679   -0.01390    0.00198    0.03898 
C58   1    0.938250    0.039207    0.800276    31.00000    0.11873    0.10407 = 
         0.05227   -0.00597   -0.00123    0.07643 
AFIX 137 
H58A  2    0.942894    0.017806    0.817055    31.00000   -1.50000 
H58B  2    0.911920    0.035215    0.814730    31.00000   -1.50000 
H58C  2    0.960327    0.066152    0.813202    31.00000   -1.50000 
AFIX   0 
C59   1    1.015743    0.071938    0.715163    31.00000    0.07110    0.12286 = 
         0.09644   -0.02975   -0.01755    0.05717 
AFIX 137 
H59A  2    1.025552    0.052263    0.715461    31.00000   -1.50000 
H59B  2    1.017795    0.082922    0.755904    31.00000   -1.50000 
H59C  2    1.032524    0.094406    0.687379    31.00000   -1.50000 
AFIX   0 
C60   1    0.984524    0.048719    0.578039    31.00000    0.09910    0.10462 = 
         0.07804   -0.00338    0.02922    0.06267 
AFIX 137 
H60A  2    0.987860    0.025042    0.569437    31.00000   -1.50000 
H60B  2    1.011466    0.072933    0.584952    31.00000   -1.50000 
H60C  2    0.971257    0.053708    0.543638    31.00000   -1.50000 
AFIX   0 
C61   1    0.885288   -0.003479    0.583924    31.00000    0.09037    0.11059 = 
         0.07380   -0.04297   -0.03114    0.05205 
AFIX 137 
H61A  2    0.880905   -0.031250    0.579225    31.00000   -1.50000 
H61B  2    0.896818    0.011991    0.546573    31.00000   -1.50000 
H61C  2    0.859079   -0.004952    0.592570    31.00000   -1.50000 
AFIX   0 
C62   1    0.859223   -0.006582    0.720292    31.00000    0.07786    0.07689 = 
         0.10132   -0.00730    0.01706    0.03292 
AFIX 137 
H62A  2    0.852203   -0.034545    0.731239    31.00000   -1.50000 
H62B  2    0.840374   -0.007574    0.688993    31.00000   -1.50000 
H62C  2    0.856938    0.007511    0.755973    31.00000   -1.50000 
AFIX   0 
PART   2 
 
same 0.01 c53 > C62 
C53B  1    0.957527    0.040531    0.721716   -31.00000    0.06845    0.07803 = 
         0.05259   -0.01179   -0.00561    0.04648 
C54B  1    0.979809    0.053381    0.668395   -31.00000    0.06653    0.07678 = 
         0.05543   -0.01223   -0.00411    0.04867 
C55B  1    0.951685    0.037174    0.618813   -31.00000    0.06991    0.07509 = 
         0.05260   -0.01395   -0.00313    0.04480 
C56B  1    0.911600    0.020765    0.643870   -31.00000    0.06798    0.07587 = 
         0.05471   -0.01495   -0.00618    0.04322 
C57B  1    0.915813    0.022512    0.708138   -31.00000    0.06633    0.07541 = 
         0.05411   -0.01533   -0.00441    0.04379 
C58B  1    0.974502    0.050426    0.785550   -31.00000    0.07918    0.07133 = 
         0.05851   -0.00267   -0.01000    0.03992 
AFIX 137 
H58D  2    0.961727    0.025382    0.809948   -31.00000   -1.50000 
H58E  2    0.968500    0.070652    0.803371   -31.00000   -1.50000 
H58F  2    1.004224    0.061624    0.784483   -31.00000   -1.50000 
AFIX   0 
C59B  1    1.025519    0.081476    0.664604   -31.00000    0.08939    0.10072 = 
         0.09209   -0.00949   -0.00389    0.04269 
AFIX 137 
H59D  2    1.035060    0.098975    0.700518   -31.00000   -1.50000 
H59E  2    1.032134    0.098626    0.628455   -31.00000   -1.50000 
H59F  2    1.039087    0.065097    0.662373   -31.00000   -1.50000 
AFIX   0 
C60B  1    0.961912    0.038740    0.552772   -31.00000    0.08170    0.07949 = 
         0.06151   -0.00687    0.00757    0.03992 
AFIX 137 
H60D  2    0.983944    0.066344    0.542415   -31.00000   -1.50000 
H60E  2    0.937571    0.032000    0.528574   -31.00000   -1.50000 
H60F  2    0.970871    0.018892    0.544380   -31.00000   -1.50000 
AFIX   0 
C61B  1    0.870890   -0.002917    0.611375   -31.00000    0.08524    0.08817 = 
         0.07713   -0.00656   -0.01412    0.04209 
AFIX  33 
H61D  2    0.858940   -0.032241    0.619716   -31.00000   -1.50000 
H61E  2    0.875204    0.001861    0.567838   -31.00000   -1.50000 
H61F  2    0.852217    0.006324    0.625569   -31.00000   -1.50000 
AFIX   0 
C62B  1    0.882228    0.003501    0.753714   -31.00000    0.07577    0.07267 = 
         0.07297   -0.00412    0.00554    0.03595 
AFIX 137 
H62D  2    0.875280   -0.024920    0.760885   -31.00000   -1.50000 
H62E  2    0.858035    0.003994    0.738611   -31.00000   -1.50000 
H62F  2    0.891320    0.018948    0.791566   -31.00000   -1.50000 
PART   0 
 
AFIX   0 
HKLF 4 
 
REM  bm43va in R-3 
REM R1 =  0.0478 for    7016 Fo > 4sig(Fo)  and  0.0837 for all   11085 data 
REM    983 parameters refined using   1628 restraints 
 
END 
 
WGHT      0.0632      6.7715 
 
REM Instructions for potential hydrogen bonds 
EQIV $1 -y+2/3, x-y-2/3, z+1/3 
HTAB C2 O1_$1 
HTAB C8 S1 
HTAB C8B S1 
HTAB C14 O2_$1 
HTAB C20 O3 
HTAB C20B O3 
HTAB C39 N1 
HTAB C43 S1 
 
REM Highest difference peak  1.184,  deepest hole -0.720,  1-sigma level  0.059 
Q1    1   0.9322  0.0502  0.6803  11.00000  0.05    1.18 
Q2    1   0.7814  0.0768  0.8211  11.00000  0.05    0.54 
Q3    1   0.8327  0.0959  0.8251  11.00000  0.05    0.46 
Q4    1   0.8451  0.1151  0.7870  11.00000  0.05    0.43 
Q5    1   0.7299  0.0295  0.8983  11.00000  0.05    0.41 
Q6    1   0.7814  0.1102  0.8040  11.00000  0.05    0.36 
Q7    1   0.9663  0.0947  0.6669  11.00000  0.05    0.35 
Q8    1   0.9705  0.1112  0.6541  11.00000  0.05    0.34 
Q9    1   0.7780  0.0163  0.8494  11.00000  0.05    0.34 
Q10   1   0.8718  0.1094  0.7775  11.00000  0.05    0.33 
Q11   1   0.6861  0.0481  0.9296  11.00000  0.05    0.31 
Q12   1   0.9647  0.0808  0.6593  11.00000  0.05    0.31 
Q13   1   0.7377  0.0651  0.9212  11.00000  0.05    0.31 
Q14   1   0.9643  0.0243  0.7117  11.00000  0.05    0.30 
Q15   1   0.7809  0.0474  0.8930  11.00000  0.05    0.30 
Q16   1   0.8040  0.0724  0.8132  11.00000  0.05    0.28 
Q17   1   0.9100  0.0851  0.6507  11.00000  0.05    0.28 
Q18   1   0.7162 -0.0278  0.9547  11.00000  0.05    0.28 
Q19   1   0.8093  0.0749  0.8487  11.00000  0.05    0.28 
Q20   1   0.7622  0.0855  0.8922  11.00000  0.05    0.28 
; 
_shelx_res_checksum   17521 
 
_shelx_hkl_file 
; 
   1  -2   0  251112    2029 
   2  -1   0  251341    1479 
   3   0   0     114   26229 
   0  -3   0    2841   25754 
   3  -3   0    2523   24661 
   3  -3   0    2171   25880 
   2  -4   0   19227   14920 
   2  -4   0   17033   17249 
   2   2   0   12436   13505 
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; 
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