##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
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data_global
_audit_creation_method     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2008-07-12
_journal_date_accepted     2008-10-15
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2008
_journal_volume     64
_journal_issue     11
_journal_page_first     m1448
_journal_page_last     m1448
_journal_paper_category     QM
_journal_coeditor_code     NC2112
_publ_contact_author_name     'Professor Zhi-Ming Zhou'
_publ_contact_author_address
;
School of Chemical Engineering and the Enviroment
Beijing Institute of Technology
Beijing 100081
People's Republic of China
;
_publ_contact_author_email     zzm@bit.edu.cn
_publ_contact_author_fax     '86 10 68912917'
_publ_contact_author_phone     '86 10 68912917'
_publ_section_title
;
(R,SP)-1-Diphenylphosphino-2-(1-ethoxyethyl)ferrocene
;
loop_
    _publ_author_name
    _publ_author_address
    'Yuan, Hao'
;
School of Chemical Engineering and the Enviroment
Beijing Institute of Technology
Beijing 100081
People's Republic of China
;
    'Zhou, Zhi-Ming'
;
School of Chemical Engineering and the Enviroment
Beijing Institute of Technology
Beijing 100081
People's Republic of China
;
data_I
_chemical_name_systematic
;
(R,SP)-1-Diphenylphosphino-2-(1-ethoxyethyl)ferrocene
;
_chemical_name_common     ?
_chemical_formula_moiety     'C26 H27 Fe O P'
_chemical_formula_sum     'C26 H27 Fe O P'
_chemical_formula_structural     '[Fe (C5 H5) (C21 H22 O P)]'
_chemical_formula_analytical     '[Fe (C5 H5) (C21 H22 O P)]'
_chemical_formula_iupac     '[Fe (C5 H5) (C21 H22 O P)]'
_chemical_formula_weight     442.30
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P 21 21 21'
_symmetry_space_group_name_Hall     P_2ac_2ab
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y, z+1/2'
    '-x, y+1/2, -z+1/2'
    'x+1/2, -y+1/2, -z'
_cell_length_a     11.003(2)
_cell_length_b     12.191(2)
_cell_length_c     16.599(3)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     2226.6(8)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     7176
_cell_measurement_theta_min     2.221
_cell_measurement_theta_max     27.880
_cell_measurement_temperature     113(2)
_exptl_crystal_description     block
_exptl_crystal_colour     red
_exptl_crystal_size_max     0.12
_exptl_crystal_size_mid     0.10
_exptl_crystal_size_min     0.08
_exptl_crystal_size_rad     ?
_exptl_crystal_density_diffrn     1.319
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     928
_exptl_absorpt_coefficient_mu     0.763
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(CrystalClear; Rigaku, 2001)'
_exptl_absorpt_correction_T_min     0.9140
_exptl_absorpt_correction_T_max     0.9415
_exptl_special_details
;
;
_diffrn_ambient_temperature     113(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'rotating anode'
_diffrn_radiation_monochromator     confocal
_diffrn_measurement_device_type     'Rigaku Saturn'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     22928
_diffrn_reflns_av_R_equivalents     0.0497
_diffrn_reflns_av_sigmaI/netI     0.0342
_diffrn_reflns_theta_min     2.07
_diffrn_reflns_theta_max     25.02
_diffrn_reflns_theta_full     25.02
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -13
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -14
_diffrn_reflns_limit_k_max     14
_diffrn_reflns_limit_l_min     -19
_diffrn_reflns_limit_l_max     19
_diffrn_reflns_reduction_process     ?
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     0
loop_
    _diffrn_standard_refln_index_h
    _diffrn_standard_refln_index_k
    _diffrn_standard_refln_index_l
    ? ? ?
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     3929
_reflns_number_gt     3847
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0273
_refine_ls_R_factor_gt     0.0263
_refine_ls_wR_factor_all     0.0622
_refine_ls_wR_factor_ref     0.0616
_refine_ls_goodness_of_fit_all     ?
_refine_ls_goodness_of_fit_ref     1.053
_refine_ls_restrained_S_all     1.053
_refine_ls_restrained_S_obs     ?
_refine_ls_number_reflns     3929
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_number_constraints     ?
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
       'calc w = 1/[σ²(Fo²)+(0.0301P)²+0.2869P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.002
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.175
_refine_diff_density_min     -0.283
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details     'Flack (1983), with 1688 Friedel pairs'
_refine_ls_abs_structure_Flack     0.019(12)
_refine_ls_abs_structure_Rogers     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'P' 'P' 0.1023 0.0942
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Fe' 'Fe' 0.3463 0.8444
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'CrystalClear (Rigaku, 2001)'
_computing_cell_refinement     'CrystalClear (Rigaku, 2001)'
_computing_data_reduction     'CrystalClear (Rigaku, 2001)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXTL (Sheldrick, 2008)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Fe Fe1 -0.03864(3) 0.77799(2) 0.905322(18) 0.02169(9) Uani d . 1 . .
    P P1 0.07707(4) 0.98992(4) 1.01327(3) 0.01930(12) Uani d . 1 . .
    O O1 0.18641(12) 1.04499(11) 0.82901(9) 0.0230(3) Uani d . 1 . .
    C C1 0.09790(19) 0.66545(15) 0.91286(14) 0.0272(5) Uani d . 1 . .
    H H1A 0.1815 0.6758 0.8941 0.033 Uiso calc R 1 . .
    C C2 0.0010(2) 0.62243(18) 0.86702(16) 0.0358(6) Uani d . 1 . .
    H H2A 0.0055 0.5980 0.8108 0.043 Uiso calc R 1 . .
    C C3 -0.1039(2) 0.62123(19) 0.9163(2) 0.0513(8) Uani d . 1 . .
    H H3A -0.1850 0.5958 0.9004 0.062 Uiso calc R 1 . .
    C C4 -0.0708(3) 0.6634(2) 0.99241(18) 0.0517(8) Uani d . 1 . .
    H H4A -0.1254 0.6724 1.0386 0.062 Uiso calc R 1 . .
    C C5 0.0538(2) 0.69041(18) 0.99089(14) 0.0373(6) Uani d . 1 . .
    H H5A 0.1011 0.7209 1.0356 0.045 Uiso calc R 1 . .
    C C6 -0.01527(17) 0.94062(15) 0.93016(11) 0.0178(4) Uani d . 1 . .
    C C7 -0.14254(18) 0.91375(16) 0.92785(12) 0.0210(4) Uani d . 1 . .
    H H7A -0.2004 0.9224 0.9723 0.025 Uiso calc R 1 . .
    C C8 -0.16938(19) 0.87040(17) 0.84996(13) 0.0260(5) Uani d . 1 . .
    H H8A -0.2489 0.8442 0.8315 0.031 Uiso calc R 1 . .
    C C9 -0.06047(19) 0.87097(17) 0.80413(12) 0.0230(4) Uani d . 1 . .
    H H9A -0.0519 0.8449 0.7486 0.028 Uiso calc R 1 . .
    C C10 0.03465(19) 0.91267(15) 0.85299(11) 0.0198(4) Uani d . 1 . .
    C C11 0.16655(19) 0.92877(16) 0.83152(12) 0.0204(4) Uani d . 1 . .
    H H11A 0.2167 0.8975 0.8746 0.024 Uiso calc R 1 . .
    C C12 0.2039(2) 0.87699(19) 0.75210(13) 0.0306(5) Uani d . 1 . .
    H H12A 0.2887 0.8903 0.7428 0.046 Uiso calc R 1 . .
    H H12B 0.1572 0.9086 0.7091 0.046 Uiso calc R 1 . .
    H H12C 0.1894 0.7994 0.7542 0.046 Uiso calc R 1 . .
    C C13 0.3051(2)   1.07659(18) 0.85426(15) 0.0291(5) Uani d . 1 . .
    H H13A 0.3658 1.0419 0.8204 0.035 Uiso calc R 1 . .
    H H13B 0.3188 1.0538 0.9095 0.035 Uiso calc R 1 . .
    C C14 0.3145(2) 1.19937(17) 0.84759(15) 0.0334(5) Uani d . 1 . .
    H H14A 0.3939 1.2225 0.8645 0.050 Uiso calc R 1 . .
    H H14B 0.2541 1.2329 0.8813 0.050 Uiso calc R 1 . .
    H H14C 0.3014 1.2210 0.7927 0.050 Uiso calc R 1 . .
    C C15 0.06768(17) 1.14024(16) 1.00256(11) 0.0189(4) Uani d . 1 . .
    C C16 0.1436(2) 1.20172(18) 1.05214(12) 0.0253(5) Uani d . 1 . .
    H H16A 0.1945 1.1661 1.0885 0.030 Uiso calc R 1 . .
    C C17 0.1443(2) 1.31563(18) 1.04809(13) 0.0308(5) Uani d . 1 . .
    H H17A 0.1950 1.3558 1.0819 0.037 Uiso calc R 1 . .
    C C18 0.0702(2) 1.36905(18) 0.99405(13) 0.0300(5) Uani d . 1 . .
    H H18A 0.0702 1.4452 0.9913 0.036 Uiso calc R 1 . .
    C C19 -0.0040(2) 1.30890(18) 0.94408(14) 0.0305(5) Uani d . 1 . .
    H H19A -0.0540 1.3448 0.9074 0.037 Uiso calc R 1 . .
    C C20 -0.00485(19) 1.19497(17) 0.94788(13) 0.0263(5) Uani d . 1 . .
    H H20A -0.0547 1.1553 0.9133 0.032 Uiso calc R 1 . .
    C C21 -0.02654(17) 0.96925(15) 1.09878(11) 0.0203(4) Uani d . 1 . .
    C C22 -0.13214(18) 1.03066(16) 1.10886(12) 0.0231(5) Uani d . 1 . .
    H H22A -0.1524 1.0840 1.0711 0.028 Uiso calc R 1 . .
    C C23 -0.2073(2) 1.01308(18) 1.17447(13) 0.0277(5) Uani d . 1 . .
    H H23A -0.2772 1.0551 1.1809 0.033 Uiso calc R 1 . .
    C C24 -0.1788(2) 0.93330(19) 1.23050(13) 0.0303(5) Uani d . 1 . .
    H H24A -0.2297 0.9215 1.2744 0.036 Uiso calc R 1 . .
    C C25 -0.0752(2) 0.8714(2) 1.22134(13) 0.0319(5) Uani d . 1 . .
    H H25A -0.0562 0.8173 1.2588 0.038 Uiso calc R 1 . .
    C C26 0.0012(2) 0.88959(18) 1.15610(12) 0.0281(5) Uani d . 1 . .
    H H26A 0.0716 0.8481 1.1506 0.034 Uiso calc R 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Fe1 C10 . 2.025(2) ?
    Fe1 C1 . 2.038(2) ?
    Fe1 C9 . 2.041(2) ?
    Fe1 C6 . 2.041(2) ?
    Fe1 C4 . 2.042(2) ?
    Fe1 C8 . 2.045(2) ?
    Fe1 C7 . 2.046(2) ?
    Fe1 C2 . 2.047(2) ?
    Fe1 C5 . 2.047(2) ?
    Fe1 C3 . 2.050(2) ?
    P1 C6 . 1.816(2) y
    P1 C21 . 1.838(2) y
    P1 C15 . 1.844(2) y
    O1 C13 . 1.424(3) y
    O1 C11 . 1.434(2) y
    C1 C2 . 1.411(3) ?
    C1 C5 . 1.416(3) ?
    C1 H1A . 0.9800 ?
    C2 C3 . 1.415(4) ?
    C2 H2A . 0.9800 ?
    C3 C4 . 1.412(4) ?
    C3 H3A . 0.9800 ?
    C4 C5 . 1.410(4) ?
    C4 H4A . 0.9800 ?
    C5 H5A . 0.9800 ?
    C6 C10 . 1.435(3) ?
    C6 C7 . 1.439(3) ?
    C7 C8 . 1.428(3) ?
    C7 H7A . 0.9800 ?
    C8 C9 . 1.419(3) ?
    C8 H8A . 0.9800 ?
    C9 C10 . 1.418(3) ?
    C9 H9A . 0.9800 ?
    C10 C11 . 1.507(3) y
    C11 C12 . 1.518(3) y
    C11 H11A . 0.9800 ?
    C12 H12A . 0.9600 ?
    C12 H12B . 0.9600 ?
    C12 H12C . 0.9600 ?
    C13 C14 . 1.505(3) ?
    C13 H13A . 0.9700 ?
    C13 H13B . 0.9700 ?
    C14 H14A . 0.9600 ?
    C14 H14B . 0.9600 ?
    C14 H14C . 0.9600 ?
    C15 C20 . 1.381(3) ?
    C15 C16 . 1.392(3) ?
    C16 C17 . 1.390(3) ?
    C16 H16A . 0.9300 ?
    C17 C18 . 1.376(3) ?
    C17 H17A . 0.9300 ?
    C18 C19 . 1.375(3) ?
    C18 H18A . 0.9300 ?
    C19 C20 . 1.390(3) ?
    C19 H19A . 0.9300 ?
    C20 H20A . 0.9300 ?
    C21 C22 . 1.392(3) ?
    C21 C26 . 1.393(3) ?
    C22 C23 . 1.384(3) ?
    C22 H22A . 0.9300 ?
    C23 C24 . 1.382(3) ?
    C23 H23A . 0.9300 ?
    C24 C25 . 1.376(3) ?
    C24 H24A . 0.9300 ?
    C25 C26 . 1.388(3) ?
    C25 H25A . 0.9300 ?
    C26 H26A . 0.9300 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C10 Fe1 C1 . . 106.17(9) ?
    C10 Fe1 C9 . . 40.83(8) ?
    C1 Fe1 C9 . . 120.74(9) ?
    C10 Fe1 C6 . . 41.32(7) ?
    C1 Fe1 C6 . . 123.26(8) ?
    C9 Fe1 C6 . . 68.99(8) ?
    C10 Fe1 C4 . . 158.10(11) ?
    C1 Fe1 C4 . . 67.90(9) ?
    C9 Fe1 C4 . . 160.50(11) ?
    C6 Fe1 C4 . . 122.93(10) ?
    C10 Fe1 C8 . . 68.94(9) ?
    C1 Fe1 C8 . . 156.45(9) ?
    C9 Fe1 C8 . . 40.66(8) ?
    C6 Fe1 C8 . . 69.17(8) ?
    C4 Fe1 C8 . . 124.97(10) ?
    C10 Fe1 C7 . . 69.21(8) ?
    C1 Fe1 C7 . . 160.92(8) ?
    C9 Fe1 C7 . . 68.61(8) ?
    C6 Fe1 C7 . . 41.22(8) ?
    C4 Fe1 C7 . . 109.11(9) ?
    C8 Fe1 C7 . . 40.85(8) ?
    C10 Fe1 C2 . . 122.21(9) ?
    C1 Fe1 C2 . . 40.41(9) ?
    C9 Fe1 C2 . . 106.50(9) ?
    C6 Fe1 C2 . . 159.33(9) ?
    C4 Fe1 C2 . . 67.84(10) ?
    C8 Fe1 C2 . . 121.37(10) ?
    C7 Fe1 C2 . . 157.70(9) ?
    C10 Fe1 C5 . . 121.51(10) ?
    C1 Fe1 C5 . . 40.56(9) ?
    C9 Fe1 C5 . . 156.82(9) ?
    C6 Fe1 C5 . . 107.69(9) ?
    C4 Fe1 C5 . . 40.35(11) ?
    C8 Fe1 C5 . . 161.50(9) ?
    C7 Fe1 C5 . . 124.93(9) ?
    C2 Fe1 C5 . . 68.07(10) ?
    C10 Fe1 C3 . . 158.99(11) ?
    C1 Fe1 C3 . . 68.00(9) ?
    C9 Fe1 C3 . . 123.33(12) ?
    C6 Fe1 C3 . . 158.72(10) ?
    C4 Fe1 C3 . . 40.39(12) ?
    C8 Fe1 C3 . . 107.86(10) ?
    C7 Fe1 C3 . . 122.83(10) ?
    C2 Fe1 C3 . . 40.40(10) ?
    C5 Fe1 C3 . . 68.07(11) ?
    C6 P1 C21 . . 101.20(9) y
    C6 P1 C15 . . 102.97(9) y
    C21 P1 C15 . . 100.13(8) ?
    C13 O1 C11 . . 113.47(16) y
    C2 C1 C5 . . 108.3(2) ?
    C2 C1 Fe1 . . 70.13(13) ?
    C5 C1 Fe1 . . 70.05(12) ?
    C2 C1 H1A . . 125.9 ?
    C5 C1 H1A . . 125.9 ?
    Fe1 C1 H1A . . 125.9 ?
    C1 C2 C3 . . 108.0(2) ?
    C1 C2 Fe1 . . 69.47(12) ?
    C3 C2 Fe1 . . 69.90(13) ?
    C1 C2 H2A . . 126.0 ?
    C3 C2 H2A . . 126.0 ?
    Fe1 C2 H2A . . 126.0 ?
    C4 C3 C2 . . 107.6(2) ?
    C4 C3 Fe1 . . 69.49(14) ?
    C2 C3 Fe1 . . 69.70(13) ?
    C4 C3 H3A . . 126.2 ?
    C2 C3 H3A . . 126.2 ?
    Fe1 C3 H3A . . 126.2 ?
    C5 C4 C3 . . 108.6(2) ?
    C5 C4 Fe1 . . 70.04(14) ?
    C3 C4 Fe1 . . 70.12(15) ?
    C5 C4 H4A . . 125.7 ?
    C3 C4 H4A . . 125.7 ?
    Fe1 C4 H4A . . 125.7 ?
    C4 C5 C1 . . 107.4(2) ?
    C4 C5 Fe1 . . 69.61(15) ?
    C1 C5 Fe1 . . 69.39(13) ?
    C4 C5 H5A . . 126.3 ?
    C1 C5 H5A . . 126.3 ?
    Fe1 C5 H5A . . 126.3 ?
    C10 C6 C7 . . 107.14(18) ?
    C10 C6 P1 . . 122.87(15) y
    C7 C6 P1 . . 129.82(15) y
    C10 C6 Fe1 . . 68.73(11) ?
    C7 C6 Fe1 . . 69.57(11) ?
    P1 C6 Fe1 . . 123.06(10) ?
    C8 C7 C6 . . 108.05(18) ?
    C8 C7 Fe1 . . 69.55(12) ?
    C6 C7 Fe1 . . 69.22(11) ?
    C8 C7 H7A . . 126.0 ?
    C6 C7 H7A . . 126.0 ?
    Fe1 C7 H7A . . 126.0 ?
    C9 C8 C7 . . 107.99(18) ?
    C9 C8 Fe1 . . 69.49(12) ?
    C7 C8 Fe1 . . 69.60(12) ?
    C9 C8 H8A . . 126.0 ?
    C7 C8 H8A . . 126.0 ?
    Fe1 C8 H8A . . 126.0 ?
    C10 C9 C8 . . 108.57(18) ?
    C10 C9 Fe1 . . 69.00(11) ?
    C8 C9 Fe1 . . 69.86(12) ?
    C10 C9 H9A . . 125.7 ?
    C8 C9 H9A . . 125.7 ?
    Fe1 C9 H9A . . 125.7 ?
    C9 C10 C6 . . 108.25(18) ?
    C9 C10 C11 . . 128.47(18) ?
    C6 C10 C11 . . 123.28(18) ?
    C9 C10 Fe1 . . 70.17(12) ?
    C6 C10 Fe1 . . 69.95(11) ?
    C11 C10 Fe1 . . 126.19(14) ?
    O1 C11 C10 . . 106.40(16) y
    O1 C11 C12 . . 110.14(17) ?
    C10 C11 C12 . . 114.32(17) y
    O1 C11 H11A . . 108.6 ?
    C10 C11 H11A . . 108.6 ?
    C12 C11 H11A . . 108.6 ?
    C11 C12 H12A . . 109.5 ?
    C11 C12 H12B . . 109.5 ?
    H12A C12 H12B . . 109.5 ?
    C11 C12 H12C . . 109.5 ?
    H12A C12 H12C . . 109.5 ?
    H12B C12 H12C . . 109.5 ?
    O1 C13 C14 . . 108.08(18) ?
    O1 C13 H13A . . 110.1 ?
    C14 C13 H13A . . 110.1 ?
    O1 C13 H13B . . 110.1 ?
    C14 C13 H13B . . 110.1 ?
    H13A C13 H13B . . 108.4 ?
    C13 C14 H14A . . 109.5 ?
    C13 C14 H14B . . 109.5 ?
    H14A C14 H14B . . 109.5 ?
    C13 C14 H14C . . 109.5 ?
    H14A C14 H14C . . 109.5 ?
    H14B C14 H14C . . 109.5 ?
    C20 C15 C16 . . 118.39(19) ?
    C20 C15 P1 . . 125.17(15) ?
    C16 C15 P1 . . 116.40(15) ?
    C17 C16 C15 . . 120.8(2) ?
    C17 C16 H16A . . 119.6 ?
    C15 C16 H16A . . 119.6 ?
    C18 C17 C16 . . 120.0(2) ?
    C18 C17 H17A . . 120.0 ?
    C16 C17 H17A . . 120.0 ?
    C19 C18 C17 . . 119.5(2) ?
    C19 C18 H18A . . 120.2 ?
    C17 C18 H18A . . 120.2 ?
    C18 C19 C20 . . 120.6(2) ?
    C18 C19 H19A . . 119.7 ?
    C20 C19 H19A . . 119.7 ?
    C15 C20 C19 . . 120.57(19) ?
    C15 C20 H20A . . 119.7 ?
    C19 C20 H20A . . 119.7 ?
    C22 C21 C26 . . 118.38(19) ?
    C22 C21 P1 . . 122.46(15) ?
    C26 C21 P1 . . 119.16(15) ?
    C23 C22 C21 . . 120.66(19) ?
    C23 C22 H22A . . 119.7 ?
    C21 C22 H22A . . 119.7 ?
    C24 C23 C22 . . 120.2(2) ?
    C24 C23 H23A . . 119.9 ?
    C22 C23 H23A . . 119.9 ?
    C25 C24 C23 . . 120.0(2) ?
    C25 C24 H24A . . 120.0 ?
    C23 C24 H24A . . 120.0 ?
    C24 C25 C26 . . 120.0(2) ?
    C24 C25 H25A . . 120.0 ?
    C26 C25 H25A . . 120.0 ?
    C25 C26 C21 . . 120.8(2) ?
    C25 C26 H26A . . 119.6 ?
    C21 C26 H26A . . 119.6 ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C10 Fe1 C1 C2 . . . . -121.03(14) ?
    C9 Fe1 C1 C2 . . . . -79.11(16) ?
    C6 Fe1 C1 C2 . . . . -162.88(13) ?
    C4 Fe1 C1 C2 . . . . 81.32(16) ?
    C8 Fe1 C1 C2 . . . . -46.7(3) ?
    C7 Fe1 C1 C2 . . . . 166.0(2) ?
    C5 Fe1 C1 C2 . . . . 119.1(2) ?
    C3 Fe1 C1 C2 . . . . 37.59(16) ?
    C10 Fe1 C1 C5 . . . . 119.87(14) ?
    C9 Fe1 C1 C5 . . . . 161.79(14) ?
    C6 Fe1 C1 C5 . . . . 78.03(16) ?
    C4 Fe1 C1 C5 . . . . -37.78(16) ?
    C8 Fe1 C1 C5 . . . . -165.8(2) ?
    C7 Fe1 C1 C5 . . . . 46.9(3) ?
    C2 Fe1 C1 C5 . . . . -119.1(2) ?
    C3 Fe1 C1 C5 . . . . -81.51(17) ?
    C5 C1 C2 C3 . . . . 0.4(2) ?
    Fe1 C1 C2 C3 . . . . -59.49(16) ?
    C5 C1 C2 Fe1 . . . . 59.89(14) ?
    C10 Fe1 C2 C1 . . . . 76.58(16) ?
    C9 Fe1 C2 C1 . . . . 118.33(14) ?
    C6 Fe1 C2 C1 . . . . 44.2(3) ?
    C4 Fe1 C2 C1 . . . . -81.47(16) ?
    C8 Fe1 C2 C1 . . . . 160.08(13) ?
    C7 Fe1 C2 C1 . . . . -167.9(2) ?
    C5 Fe1 C2 C1 . . . . -37.77(14) ?
    C3 Fe1 C2 C1 . . . . -119.2(2) ?
    C10 Fe1 C2 C3 . . . . -164.18(16) ?
    C1 Fe1 C2 C3 . . . . 119.2(2) ?
    C9 Fe1 C2 C3 . . . . -122.42(17) ?
    C6 Fe1 C2 C3 . . . . 163.5(3) ?
    C4 Fe1 C2 C3 . . . . 37.78(18) ?
    C8 Fe1 C2 C3 . . . . -80.68(19) ?
    C7 Fe1 C2 C3 . . . . -48.7(3) ?
    C5 Fe1 C2 C3 . . . . 81.48(18) ?
    C1 C2 C3 C4 . . . . -0.2(3) ?
    Fe1 C2 C3 C4 . . . . -59.38(16) ?
    C1 C2 C3 Fe1 . . . . 59.22(15) ?
    C10 Fe1 C3 C4 . . . . 158.9(2) ?
    C1 Fe1 C3 C4 . . . . 81.29(16) ?
    C9 Fe1 C3 C4 . . . . -165.50(15) ?
    C6 Fe1 C3 C4 . . . . -45.1(4) ?
    C8 Fe1 C3 C4 . . . . -123.40(15) ?
    C7 Fe1 C3 C4 . . . . -80.96(18) ?
    C2 Fe1 C3 C4 . . . . 118.9(2) ?
    C5 Fe1 C3 C4 . . . . 37.39(15) ?
    C10 Fe1 C3 C2 . . . . 40.1(3) ?
    C1 Fe1 C3 C2 . . . . -37.59(15) ?
    C9 Fe1 C3 C2 . . . . 75.63(18) ?
    C6 Fe1 C3 C2 . . . . -163.9(2) ?
    C4 Fe1 C3 C2 . . . . -118.9(2) ?
    C8 Fe1 C3 C2 . . . . 117.72(16) ?
    C7 Fe1 C3 C2 . . . . 160.17(14) ?
    C5 Fe1 C3 C2 . . . . -81.48(16) ?
    C2 C3 C4 C5 . . . . -0.1(3) ?
    Fe1 C3 C4 C5 . . . . -59.65(16) ?
    C2 C3 C4 Fe1 . . . . 59.51(16) ?
    C10 Fe1 C4 C5 . . . . -40.2(3) ?
    C1 Fe1 C4 C5 . . . . 37.97(14) ?
    C9 Fe1 C4 C5 . . . . 158.4(2) ?
    C6 Fe1 C4 C5 . . . . -78.28(16) ?
    C8 Fe1 C4 C5 . . . . -164.60(13) ?
    C7 Fe1 C4 C5 . . . . -121.88(14) ?
    C2 Fe1 C4 C5 . . . . 81.75(15) ?
    C3 Fe1 C4 C5 . . . . 119.5(2) ?
    C10 Fe1 C4 C3 . . . . -159.8(2) ?
    C1 Fe1 C4 C3 . . . . -81.58(15) ?
    C9 Fe1 C4 C3 . . . . 38.8(3) ?
    C6 Fe1 C4 C3 . . . . 162.18(14) ?
    C8 Fe1 C4 C3 . . . . 75.85(17) ?
    C7 Fe1 C4 C3 . . . . 118.57(15) ?
    C2 Fe1 C4 C3 . . . . -37.80(15) ?
    C5 Fe1 C4 C3 . . . . -119.5(2) ?
    C3 C4 C5 C1 . . . . 0.4(3) ?
    Fe1 C4 C5 C1 . . . . -59.31(15) ?
    C3 C4 C5 Fe1 . . . . 59.71(17) ?
    C2 C1 C5 C4 . . . . -0.5(2) ?
    Fe1 C1 C5 C4 . . . . 59.45(16) ?
    C2 C1 C5 Fe1 . . . . -59.94(15) ?
    C10 Fe1 C5 C4 . . . . 163.58(15) ?
    C1 Fe1 C5 C4 . . . . -118.8(2) ?
    C9 Fe1 C5 C4 . . . . -161.8(2) ?
    C6 Fe1 C5 C4 . . . . 120.39(16) ?
    C8 Fe1 C5 C4 . . . . 43.3(4) ?
    C7 Fe1 C5 C4 . . . . 78.15(18) ?
    C2 Fe1 C5 C4 . . . . -81.13(16) ?
    C3 Fe1 C5 C4 . . . . -37.42(16) ?
    C10 Fe1 C5 C1 . . . . -77.66(15) ?
    C9 Fe1 C5 C1 . . . . -43.0(3) ?
    C6 Fe1 C5 C1 . . . . -120.84(13) ?
    C4 Fe1 C5 C1 . . . . 118.8(2) ?
    C8 Fe1 C5 C1 . . . . 162.1(2) ?
    C7 Fe1 C5 C1 . . . . -163.08(12) ?
    C2 Fe1 C5 C1 . . . . 37.63(13) ?
    C3 Fe1 C5 C1 . . . . 81.34(15) ?
    C21 P1 C6 C10 . . . . -163.25(16) ?
    C15 P1 C6 C10 . . . . 93.47(17) y
    C21 P1 C6 C7 . . . . 11.3(2) ?
    C15 P1 C6 C7 . . . . -91.94(19) ?
    C21 P1 C6 Fe1 . . . . -78.69(12) ?
    C15 P1 C6 Fe1 . . . . 178.04(11) ?
    C1 Fe1 C6 C10 . . . . 76.02(14) ?
    C9 Fe1 C6 C10 . . . . -37.74(12) ?
    C4 Fe1 C6 C10 . . . . 159.63(14) ?
    C8 Fe1 C6 C10 . . . . -81.41(12) ?
    C7 Fe1 C6 C10 . . . . -118.85(17) ?
    C2 Fe1 C6 C10 . . . . 43.3(3) ?
    C5 Fe1 C6 C10 . . . . 117.91(13) ?
    C3 Fe1 C6 C10 . . . . -167.2(3) ?
    C10 Fe1 C6 C7 . . . . 118.85(16) ?
    C1 Fe1 C6 C7 . . . . -165.12(12) ?
    C9 Fe1 C6 C7 . . . . 81.11(12) ?
    C4 Fe1 C6 C7 . . . . -81.52(15) ?
    C8 Fe1 C6 C7 . . . . 37.44(12) ?
    C2 Fe1 C6 C7 . . . . 162.1(2) ?
    C5 Fe1 C6 C7 . . . . -123.24(13) ?
    C3 Fe1 C6 C7 . . . . -48.4(3) ?
    C10 Fe1 C6 P1 . . . . -116.20(17) ?
    C1 Fe1 C6 P1 . . . . -40.17(16) ?
    C9 Fe1 C6 P1 . . . . -153.94(14) ?
    C4 Fe1 C6 P1 . . . . 43.43(16) ?
    C8 Fe1 C6 P1 . . . . 162.39(14) ?
    C7 Fe1 C6 P1 . . . . 124.95(17) ?
    C2 Fe1 C6 P1 . . . . -72.9(3) ?
    C5 Fe1 C6 P1 . . . . 1.71(14) ?
    C3 Fe1 C6 P1 . . . . 76.6(3) ?
    C10 C6 C7 C8 . . . . -0.2(2) ?
    P1 C6 C7 C8 . . . . -175.46(15) ?
    Fe1 C6 C7 C8 . . . . -58.89(14) ?
    C10 C6 C7 Fe1 . . . . 58.67(13) ?
    P1 C6 C7 Fe1 . . . . -116.57(17) ?
    C10 Fe1 C7 C8 . . . . 81.47(13) ?
    C1 Fe1 C7 C8 . . . . 160.7(2) ?
    C9 Fe1 C7 C8 . . . . 37.56(12) ?
    C6 Fe1 C7 C8 . . . . 119.68(17) ?
    C4 Fe1 C7 C8 . . . . -121.79(15) ?
    C2 Fe1 C7 C8 . . . . -43.7(3) ?
    C5 Fe1 C7 C8 . . . . -163.90(13) ?
    C3 Fe1 C7 C8 . . . . -79.16(17) ?
    C10 Fe1 C7 C6 . . . . -38.21(11) ?
    C1 Fe1 C7 C6 . . . . 41.0(3) ?
    C9 Fe1 C7 C6 . . . . -82.12(12) ?
    C4 Fe1 C7 C6 . . . . 118.53(14) ?
    C8 Fe1 C7 C6 . . . . -119.68(17) ?
    C2 Fe1 C7 C6 . . . . -163.4(2) ?
    C5 Fe1 C7 C6 . . . . 76.41(15) ?
    C3 Fe1 C7 C6 . . . . 161.16(15) ?
    C6 C7 C8 C9 . . . . -0.4(2) ?
    Fe1 C7 C8 C9 . . . . -59.09(14) ?
    C6 C7 C8 Fe1 . . . . 58.68(13) ?
    C10 Fe1 C8 C9 . . . . 37.24(12) ?
    C1 Fe1 C8 C9 . . . . -44.9(3) ?
    C6 Fe1 C8 C9 . . . . 81.63(13) ?
    C4 Fe1 C8 C9 . . . . -162.03(14) ?
    C7 Fe1 C8 C9 . . . . 119.40(17) ?
    C2 Fe1 C8 C9 . . . . -78.50(15) ?
    C5 Fe1 C8 C9 . . . . 165.2(3) ?
    C3 Fe1 C8 C9 . . . . -120.72(15) ?
    C10 Fe1 C8 C7 . . . . -82.16(12) ?
    C1 Fe1 C8 C7 . . . . -164.33(19) ?
    C9 Fe1 C8 C7 . . . . -119.40(17) ?
    C6 Fe1 C8 C7 . . . . -37.77(12) ?
    C4 Fe1 C8 C7 . . . . 78.57(16) ?
    C2 Fe1 C8 C7 . . . . 162.10(12) ?
    C5 Fe1 C8 C7 . . . . 45.8(3) ?
    C3 Fe1 C8 C7 . . . . 119.88(15) ?
    C7 C8 C9 C10 . . . . 0.9(2) ?
    Fe1 C8 C9 C10 . . . . -58.27(14) ?
    C7 C8 C9 Fe1 . . . . 59.16(14) ?
    C1 Fe1 C9 C10 . . . . -78.90(14) ?
    C6 Fe1 C9 C10 . . . . 38.18(11) ?
    C4 Fe1 C9 C10 . . . . 169.5(3) ?
    C8 Fe1 C9 C10 . . . . 120.27(18) ?
    C7 Fe1 C9 C10 . . . . 82.54(13) ?
    C2 Fe1 C9 C10 . . . . -120.49(13) ?
    C5 Fe1 C9 C10 . . . . -47.8(3) ?
    C3 Fe1 C9 C10 . . . . -161.40(12) ?
    C10 Fe1 C9 C8 . . . . -120.27(18) ?
    C1 Fe1 C9 C8 . . . . 160.83(12) ?
    C6 Fe1 C9 C8 . . . . -82.09(13) ?
    C4 Fe1 C9 C8 . . . . 49.2(3) ?
    C7 Fe1 C9 C8 . . . . -37.73(12) ?
    C2 Fe1 C9 C8 . . . . 119.24(13) ?
    C5 Fe1 C9 C8 . . . . -168.1(2) ?
    C3 Fe1 C9 C8 . . . . 78.33(16) ?
    C8 C9 C10 C6 . . . . -1.0(2) ?
    Fe1 C9 C10 C6 . . . . -59.82(13) ?
    C8 C9 C10 C11 . . . . 179.80(19) ?
    Fe1 C9 C10 C11 . . . . 121.0(2) ?
    C8 C9 C10 Fe1 . . . . 58.80(15) ?
    C7 C6 C10 C9 . . . . 0.8(2) ?
    P1 C6 C10 C9 . . . . 176.41(14) ?
    Fe1 C6 C10 C9 . . . . 59.96(14) ?
    C7 C6 C10 C11 . . . . 179.99(17) ?
    P1 C6 C10 C11 . . . . -4.4(3) ?
    Fe1 C6 C10 C11 . . . . -120.81(18) ?
    C7 C6 C10 Fe1 . . . . -59.20(13) ?
    P1 C6 C10 Fe1 . . . . 116.45(14) ?
    C1 Fe1 C10 C9 . . . . 118.58(13) ?
    C6 Fe1 C10 C9 . . . . -119.07(17) ?
    C4 Fe1 C10 C9 . . . . -170.6(2) ?
    C8 Fe1 C10 C9 . . . . -37.08(12) ?
    C7 Fe1 C10 C9 . . . . -80.95(13) ?
    C2 Fe1 C10 C9 . . . . 77.55(15) ?
    C5 Fe1 C10 C9 . . . . 159.99(13) ?
    C3 Fe1 C10 C9 . . . . 48.0(3) ?
    C1 Fe1 C10 C6 . . . . -122.34(12) ?
    C9 Fe1 C10 C6 . . . . 119.07(17) ?
    C4 Fe1 C10 C6 . . . . -51.5(3) ?
    C8 Fe1 C10 C6 . . . . 81.99(12) ?
    C7 Fe1 C10 C6 . . . . 38.12(11) ?
    C2 Fe1 C10 C6 . . . . -163.37(12) ?
    C5 Fe1 C10 C6 . . . . -80.93(14) ?
    C3 Fe1 C10 C6 . . . . 167.1(2) ?
    C1 Fe1 C10 C11 . . . . -5.16(19) ?
    C9 Fe1 C10 C11 . . . . -123.7(2) ?
    C6 Fe1 C10 C11 . . . . 117.2(2) ?
    C4 Fe1 C10 C11 . . . . 65.6(3) ?
    C8 Fe1 C10 C11 . . . . -160.82(19) ?
    C7 Fe1 C10 C11 . . . . 155.30(19) ?
    C2 Fe1 C10 C11 . . . . -46.2(2) ?
    C5 Fe1 C10 C11 . . . . 36.2(2) ?
    C3 Fe1 C10 C11 . . . . -75.7(3) ?
    C13 O1 C11 C10 . . . . 146.74(17) ?
    C13 O1 C11 C12 . . . . -88.9(2) ?
    C9 C10 C11 O1 . . . . 111.4(2) ?
    C6 C10 C11 O1 . . . . -67.6(2) ?
    Fe1 C10 C11 O1 . . . . -156.03(13) ?
    C9 C10 C11 C12 . . . . -10.4(3) ?
    C6 C10 C11 C12 . . . . 170.58(18) ?
    Fe1 C10 C11 C12 . . . . 82.2(2) ?
    C11 O1 C13 C14 . . . . 179.14(17) ?
    C6 P1 C15 C20 . . . . 5.9(2) ?
    C21 P1 C15 C20 . . . . -98.16(18) ?
    C6 P1 C15 C16 . . . . -171.67(15) y
    C21 P1 C15 C16 . . . . 84.23(16) ?
    C20 C15 C16 C17 . . . . 1.5(3) ?
    P1 C15 C16 C17 . . . . 179.30(17) ?
    C15 C16 C17 C18 . . . . -0.6(3) ?
    C16 C17 C18 C19 . . . . -0.3(3) ?
    C17 C18 C19 C20 . . . . 0.2(3) ?
    C16 C15 C20 C19 . . . . -1.6(3) ?
    P1 C15 C20 C19 . . . . -179.18(17) ?
    C18 C19 C20 C15 . . . . 0.8(3) ?
    C6 P1 C21 C22 . . . . -68.60(17) ?
    C15 P1 C21 C22 . . . . 36.93(18) ?
    C6 P1 C21 C26 . . . . 111.64(17) ?
    C15 P1 C21 C26 . . . . -142.83(16) ?
    C26 C21 C22 C23 . . . . 0.3(3) ?
    P1 C21 C22 C23 . . . . -179.51(16) ?
    C21 C22 C23 C24 . . . . -0.6(3) ?
    C22 C23 C24 C25 . . . . 0.3(3) ?
    C23 C24 C25 C26 . . . . 0.4(3) ?
    C24 C25 C26 C21 . . . . -0.8(3) ?
    C22 C21 C26 C25 . . . . 0.5(3) ?
    P1 C21 C26 C25 . . . . -179.76(17) ?
