#------------------------------------------------------------------------------
#$Date: 2016-03-21 15:17:06 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178742 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/53/4085334.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4085334
loop_
_publ_author_name
'Rezaei Rad, Babak'
'Chakraborty, Uttam'
'Mühldorf, Bernd'
'Sklorz, Julian A. W.'
'Bodensteiner, Michael'
'Müller, Christian'
'Wolf, Robert'
_publ_section_title
;
 Synthesis, Structure, and Reactivity of Pentamethylcyclopentadienyl
 2,4,6-Triphenylphosphinine Iron Complexes
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              622
_journal_paper_doi               10.1021/om501161y
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C33 H32 Fe P, C10 H15'
_chemical_formula_sum            'C43 H47 Fe P'
_chemical_formula_weight         650.63
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-08-26
_audit_creation_method
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8914(2)
_cell_length_b                   14.3870(2)
_cell_length_c                   14.8324(2)
_cell_measurement_reflns_used    4205
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      73.5100
_cell_measurement_theta_min      4.0550
_cell_volume                     3391.13(8)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44)'
_computing_data_collection
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44)'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(1)
_diffrn_detector_area_resol_mean 10.3546
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details
;
  1 omega -102.00   20.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.2064    0.0000  -90.0000 122

  2 omega   41.00   73.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -45.0000 -180.0000 32

  3 omega   29.00   61.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000   30.0000 32

  4 omega   31.00   59.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000 -150.0000 28

  5 omega   78.00  158.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  125.0000  120.0000 80

  6 omega   73.00  143.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  125.0000  -30.0000 70

  7 omega   34.00   64.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000   60.0000 30

  8 omega -117.00  -75.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.2064  -37.0000 -150.0000 42

  9 omega -115.00  -12.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.2064  -57.0000  120.0000 103
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0600419000
_diffrn_orient_matrix_UB_12      0.0406599000
_diffrn_orient_matrix_UB_13      -0.0713521000
_diffrn_orient_matrix_UB_21      -0.0201959000
_diffrn_orient_matrix_UB_22      -0.0989626000
_diffrn_orient_matrix_UB_23      -0.0333636000
_diffrn_orient_matrix_UB_31      -0.0732812000
_diffrn_orient_matrix_UB_32      -0.0059657000
_diffrn_orient_matrix_UB_33      0.0677174000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9730
_diffrn_reflns_theta_full        73.71
_diffrn_reflns_theta_max         73.71
_diffrn_reflns_theta_min         4.08
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.220
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.813
_refine_diff_density_min         -1.611
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3440
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0827
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1302P)²+12.6059P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2229
_refine_ls_wR_factor_ref         0.2330
_reflns_number_gt                2970
_reflns_number_total             3440
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            om501161y_si_002.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 4085329--4085336.cif.'
_cod_database_code               4085334
#BEGIN Tags that were not found in dictionaries:
_chemical_oxdiff_formula         'C38 H62 Fe P'
_reflns_odcompleteness_completeness 98.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C26) = Uanis(C27) = Uanis(C28) = Uanis(C29) = Uanis(C30)
Uanis(C21) = Uanis(C22) = Uanis(C23) = Uanis(C24) = Uanis(C25)
3. Others
 Fixed Sof: H9A(0.5) H9B(0.5) H9C(0.5) P1(0.5) C21(0.5) C22(0.5) C23(0.5)
 C24(0.5) C25(0.5) C26(0.5) H26A(0.5) H26B(0.5) H26C(0.5) C27(0.5) H27A(0.5)
 H27B(0.5) H27C(0.5) C28(0.5) H28A(0.5) H28B(0.5) H28C(0.5) C29(0.5) H29A(0.5)
 H29B(0.5) H29C(0.5) C30(0.5) H30A(0.5) H30B(0.5) H30C(0.5) C101(0.5) H101(0.5)
4.a :
 C21(C22,C23,C24,C25,C26,C27,C28,C29,C30,C101,Fe1)
4.b Me refined with riding coordinates:
 C9(H9A,H9B,H9C)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17), C18(H18),
 C19(H19), C101(H101)
4.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C),
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_olex2_submission_original_sample_id Bab384
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z+1/2'
4 '-x, y+1/2, -z'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 '-x-1/2, y-1/2, z-1/2'
8 'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7383(3) 0.3366(3) 0.5421(3) 0.0256(9) Uani 1 1 d . . .
C2 C 0.7797(3) 0.2500 0.5506(4) 0.0235(12) Uani 1 2 d S . .
H2 H 0.8372 0.2500 0.5624 0.028 Uiso 1 2 calc SR . .
C3 C 0.6036(3) 0.2500 0.4967(4) 0.0227(12) Uani 1 2 d S . .
C4 C 0.8128(2) 0.2994(3) 0.3392(3) 0.0231(8) Uani 1 1 d . . .
C5 C 0.7315(3) 0.3304(3) 0.3111(3) 0.0235(9) Uani 1 1 d . . .
C6 C 0.6819(4) 0.2500 0.2927(4) 0.0233(12) Uani 1 2 d S . .
C7 C 0.8880(3) 0.3595(3) 0.3588(3) 0.0312(10) Uani 1 1 d . A .
H7A H 0.8697 0.4215 0.3722 0.047 Uiso 1 1 calc R . .
H7B H 0.9243 0.3606 0.3070 0.047 Uiso 1 1 calc R . .
H7C H 0.9181 0.3347 0.4095 0.047 Uiso 1 1 calc R . .
C8 C 0.7050(3) 0.4284(3) 0.2932(3) 0.0366(11) Uani 1 1 d . . .
H8A H 0.6461 0.4350 0.3058 0.055 Uiso 1 1 calc R A .
H8B H 0.7155 0.4433 0.2311 0.055 Uiso 1 1 calc R . .
H8C H 0.7366 0.4698 0.3311 0.055 Uiso 1 1 calc R . .
C9 C 0.5958(4) 0.2500 0.2523(4) 0.0292(13) Uani 1 2 d S A .
H9A H 0.5760 0.1872 0.2468 0.044 Uiso 0.50 1 calc PR . .
H9B H 0.5978 0.2783 0.1937 0.044 Uiso 0.50 1 calc PR . .
H9C H 0.5582 0.2845 0.2904 0.044 Uiso 0.50 1 calc PR . .
C10 C 0.7887(3) 0.4243(3) 0.5469(3) 0.0307(10) Uani 1 1 d . A .
C11 C 0.8695(3) 0.4261(4) 0.5849(3) 0.0379(11) Uani 1 1 d . . .
H11 H 0.8911 0.3724 0.6110 0.045 Uiso 1 1 calc R A .
C12 C 0.9178(3) 0.5062(4) 0.5841(4) 0.0473(14) Uani 1 1 d . A .
H12 H 0.9713 0.5054 0.6094 0.057 Uiso 1 1 calc R . .
C13 C 0.8874(4) 0.5873(4) 0.5464(4) 0.0494(15) Uani 1 1 d . . .
H13 H 0.9208 0.6404 0.5441 0.059 Uiso 1 1 calc R A .
C14 C 0.8066(4) 0.5882(4) 0.5121(4) 0.0458(13) Uani 1 1 d . A .
H14 H 0.7844 0.6429 0.4888 0.055 Uiso 1 1 calc R . .
C15 C 0.7586(3) 0.5078(4) 0.5122(4) 0.0378(11) Uani 1 1 d . . .
H15 H 0.7045 0.5096 0.4884 0.045 Uiso 1 1 calc R A .
C16 C 0.5181(4) 0.2500 0.4548(4) 0.0372(17) Uani 1 2 d S . .
C17 C 0.4766(3) 0.3326(5) 0.4332(3) 0.0499(16) Uani 1 1 d . . .
H17 H 0.5033 0.3892 0.4436 0.060 Uiso 1 1 calc R A .
C18 C 0.3957(3) 0.3319(6) 0.3960(4) 0.066(2) Uani 1 1 d . A .
H18 H 0.3692 0.3879 0.3828 0.080 Uiso 1 1 calc R . .
C19 C 0.3548(5) 0.2500 0.3788(5) 0.076(4) Uani 1 2 d S . .
H19 H 0.3004 0.2500 0.3559 0.091 Uiso 1 2 calc SR A .
P1 P 0.62635(13) 0.34672(14) 0.55989(16) 0.0225(5) Uani 0.50 1 d P A 1
C21 C 0.5583(3) 0.1599(3) 0.7015(4) 0.0372(10) Uani 0.50 1 d PG A -1
C22 C 0.4847(3) 0.2070(3) 0.6751(3) 0.0372(10) Uani 0.50 1 d PG A -1
C23 C 0.5018(3) 0.3031(3) 0.6761(3) 0.0372(10) Uani 0.50 1 d PG A -1
C24 C 0.5861(3) 0.3153(3) 0.7031(4) 0.0372(10) Uani 0.50 1 d PG A -1
C25 C 0.6213(3) 0.2284(3) 0.7189(3) 0.0372(10) Uani 0.50 1 d PG A -1
C26 C 0.5683(4) 0.0567(4) 0.7098(7) 0.0690(17) Uani 0.50 1 d PG A -1
H26A H 0.6121 0.0430 0.7523 0.103 Uiso 0.50 1 calc PR A -1
H26B H 0.5827 0.0310 0.6521 0.103 Uiso 0.50 1 calc PR A -1
H26C H 0.5164 0.0299 0.7303 0.103 Uiso 0.50 1 calc PR A -1
C27 C 0.4025(4) 0.1628(5) 0.6503(6) 0.0690(17) Uani 0.50 1 d PG A -1
H27A H 0.4113 0.1191 0.6023 0.103 Uiso 0.50 1 calc PR A -1
H27B H 0.3637 0.2099 0.6310 0.103 Uiso 0.50 1 calc PR A -1
H27C H 0.3799 0.1310 0.7018 0.103 Uiso 0.50 1 calc PR A -1
C28 C 0.4411(4) 0.3790(5) 0.6525(6) 0.0690(17) Uani 0.50 1 d PG A -1
H28A H 0.4427 0.4261 0.6982 0.103 Uiso 0.50 1 calc PR A -1
H28B H 0.3853 0.3537 0.6487 0.103 Uiso 0.50 1 calc PR A -1
H28C H 0.4564 0.4056 0.5955 0.103 Uiso 0.50 1 calc PR A -1
C29 C 0.6307(4) 0.4064(4) 0.7133(7) 0.0690(17) Uani 0.50 1 d PG A -1
H29A H 0.5977 0.4471 0.7506 0.103 Uiso 0.50 1 calc PR A -1
H29B H 0.6383 0.4342 0.6551 0.103 Uiso 0.50 1 calc PR A -1
H29C H 0.6846 0.3964 0.7409 0.103 Uiso 0.50 1 calc PR A -1
C30 C 0.7098(4) 0.2104(4) 0.7487(6) 0.0690(17) Uani 0.50 1 d PG A -1
H30A H 0.7193 0.1446 0.7522 0.103 Uiso 0.50 1 calc PR A -1
H30B H 0.7187 0.2378 0.8070 0.103 Uiso 0.50 1 calc PR A -1
H30C H 0.7482 0.2373 0.7062 0.103 Uiso 0.50 1 calc PR A -1
C101 C 0.6529(5) 0.3388(6) 0.5073(6) 0.0222(16) Uani 0.50 1 d P . 2
H101 H 0.6285 0.3953 0.4916 0.027 Uiso 0.50 1 calc PR . 2
Fe1 Fe 0.72212(5) 0.2500 0.42795(6) 0.0173(3) Uani 1 2 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C2 C1 C10 119.4(4) . .
C2 C1 P1 121.1(3) . .
C2 C1 C101 119.1(5) . .
C2 C1 Fe1 67.0(3) . .
C10 C1 P1 116.8(3) . .
C10 C1 Fe1 126.9(3) . .
P1 C1 Fe1 92.56(19) . .
C101 C1 C10 119.9(5) . .
C101 C1 P1 29.4(4) . .
C101 C1 Fe1 67.4(4) . .
C1 C2 C1 123.5(5) . 8_565
C1 C2 Fe1 73.2(3) 8_565 .
C1 C2 Fe1 73.2(3) . .
C16 C3 P1 114.7(2) . .
C16 C3 P1 114.7(2) . 8_565
C16 C3 C101 121.1(4) . .
C16 C3 C101 121.1(4) . 8_565
C16 C3 Fe1 127.0(4) . .
P1 C3 P1 108.3(3) . 8_565
P1 C3 Fe1 94.3(2) . .
P1 C3 Fe1 94.3(2) 8_565 .
C101 C3 P1 31.3(4) 8_565 8_565
C101 C3 P1 31.3(4) . .
C101 C3 P1 121.4(5) 8_565 .
C101 C3 P1 121.4(5) . 8_565
C101 C3 C101 116.0(7) . 8_565
C101 C3 Fe1 66.0(4) . .
C101 C3 Fe1 66.0(4) 8_565 .
C4 C4 C5 108.2(2) 8_565 .
C4 C4 C7 125.1(3) 8_565 .
C4 C4 Fe1 69.98(12) 8_565 .
C5 C4 C7 126.6(4) . .
C5 C4 Fe1 70.4(2) . .
C7 C4 Fe1 128.8(3) . .
C4 C5 C8 126.9(4) . .
C4 C5 Fe1 69.5(2) . .
C6 C5 C4 107.6(4) . .
C6 C5 C8 125.1(4) . .
C6 C5 Fe1 70.7(3) . .
C8 C5 Fe1 130.5(3) . .
C5 C6 C5 108.4(5) . 8_565
C5 C6 C9 125.7(3) . .
C5 C6 C9 125.7(3) 8_565 .
C5 C6 Fe1 69.5(3) . .
C5 C6 Fe1 69.5(3) 8_565 .
C9 C6 Fe1 131.3(4) . .
C11 C10 C1 121.6(5) . .
C15 C10 C1 121.8(4) . .
C15 C10 C11 116.6(4) . .
C12 C11 C10 121.3(5) . .
C13 C12 C11 120.9(5) . .
C14 C13 C12 118.8(5) . .
C13 C14 C15 120.3(6) . .
C14 C15 C10 122.1(5) . .
C17 C16 C3 121.6(3) 8_565 .
C17 C16 C3 121.6(3) . .
C17 C16 C17 116.7(7) 8_565 .
C16 C17 C18 121.1(7) . .
C19 C18 C17 121.1(7) . .
C18 C19 C18 118.7(8) 8_565 .
C1 P1 C24 113.6(2) . .
C3 P1 C1 93.5(2) . .
C3 P1 C24 106.9(2) . .
C22 C21 C25 107.4 . .
C22 C21 C26 126.0 . .
C25 C21 C26 126.6 . .
C21 C22 C27 126.0 . .
C23 C22 C21 108.0 . .
C23 C22 C27 126.0 . .
C22 C23 C24 108.0 . .
C22 C23 C28 126.0 . .
C24 C23 C28 126.0 . .
C23 C24 P1 91.5(2) . .
C23 C24 C29 126.0 . .
C25 C24 P1 102.9(2) . .
C25 C24 C23 108.5 . .
C25 C24 C29 125.5 . .
C29 C24 P1 77.7(3) . .
C21 C25 C30 126.3 . .
C24 C25 C21 108.0 . .
C24 C25 C30 125.7 . .
C1 C101 C3 120.3(6) . .
C1 C101 Fe1 71.9(4) . .
C3 C101 Fe1 72.0(4) . .
C1 Fe1 C1 72.1(2) 8_565 .
C1 Fe1 C3 74.13(17) . .
C1 Fe1 C3 74.13(17) 8_565 .
C2 Fe1 C1 39.75(14) . .
C2 Fe1 C1 39.75(14) . 8_565
C2 Fe1 C3 88.3(2) . .
C2 Fe1 C4 104.74(18) . 8_565
C2 Fe1 C4 104.74(19) . .
C2 Fe1 C5 135.16(15) . .
C2 Fe1 C5 135.16(15) . 8_565
C2 Fe1 C6 170.9(2) . .
C2 Fe1 C101 74.3(3) . 8_565
C2 Fe1 C101 74.3(3) . .
C4 Fe1 C1 128.59(16) 8_565 .
C4 Fe1 C1 102.76(16) . .
C4 Fe1 C1 102.76(16) 8_565 8_565
C4 Fe1 C1 128.59(16) . 8_565
C4 Fe1 C3 155.74(14) . .
C4 Fe1 C3 155.74(14) 8_565 .
C4 Fe1 C4 40.0(2) 8_565 .
C4 Fe1 C5 67.30(16) 8_565 .
C4 Fe1 C5 67.30(16) . 8_565
C4 Fe1 C5 40.10(16) 8_565 8_565
C4 Fe1 C5 40.10(16) . .
C4 Fe1 C6 66.83(18) . .
C4 Fe1 C6 66.83(18) 8_565 .
C5 Fe1 C1 168.60(17) 8_565 .
C5 Fe1 C1 109.22(17) 8_565 8_565
C5 Fe1 C1 109.22(17) . .
C5 Fe1 C1 168.60(17) . 8_565
C5 Fe1 C3 117.25(16) 8_565 .
C5 Fe1 C3 117.25(16) . .
C5 Fe1 C5 67.2(2) . 8_565
C5 Fe1 C6 39.73(14) 8_565 .
C5 Fe1 C6 39.73(14) . .
C6 Fe1 C1 143.01(13) . 8_565
C6 Fe1 C1 143.01(13) . .
C6 Fe1 C3 100.8(2) . .
C101 Fe1 C1 40.7(2) 8_565 8_565
C101 Fe1 C1 88.4(3) 8_565 .
C101 Fe1 C1 40.7(2) . .
C101 Fe1 C1 88.4(3) . 8_565
C101 Fe1 C3 42.0(2) 8_565 .
C101 Fe1 C3 42.0(2) . .
C101 Fe1 C4 121.4(3) 8_565 8_565
C101 Fe1 C4 121.4(3) . .
C101 Fe1 C4 161.2(3) . 8_565
C101 Fe1 C4 161.2(3) 8_565 .
C101 Fe1 C5 149.0(2) 8_565 .
C101 Fe1 C5 149.0(2) . 8_565
C101 Fe1 C5 99.8(3) . .
C101 Fe1 C5 99.8(3) 8_565 8_565
C101 Fe1 C6 112.5(3) 8_565 .
C101 Fe1 C6 112.5(3) . .
C101 Fe1 C101 76.8(5) 8_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.414(5) .
C1 C10 1.497(6) .
C1 P1 1.805(5) .
C1 C101 1.453(9) .
C1 Fe1 2.117(4) .
C2 C1 1.414(5) 8_565
C2 Fe1 2.036(6) .
C3 C16 1.495(8) .
C3 P1 1.716(4) .
C3 P1 1.716(4) 8_565
C3 C101 1.506(8) .
C3 C101 1.506(8) 8_565
C3 Fe1 2.141(6) .
C4 C4 1.422(8) 8_565
C4 C5 1.428(6) .
C4 C7 1.503(6) .
C4 Fe1 2.077(4) .
C5 C6 1.425(5) .
C5 C8 1.496(6) .
C5 Fe1 2.089(4) .
C6 C5 1.425(5) 8_565
C6 C9 1.495(8) .
C6 Fe1 2.105(6) .
C10 C11 1.403(7) .
C10 C15 1.391(7) .
C11 C12 1.385(7) .
C12 C13 1.381(9) .
C13 C14 1.381(8) .
C14 C15 1.387(7) .
C16 C17 1.396(7) 8_565
C16 C17 1.396(7) .
C17 C18 1.400(7) .
C18 C19 1.369(9) .
C19 C18 1.369(9) 8_565
P1 C24 2.264(6) .
C21 C22 1.409(3) .
C21 C25 1.428(3) .
C21 C26 1.498(3) .
C22 C23 1.409(3) .
C22 C27 1.498(3) .
C23 C24 1.409(3) .
C23 C28 1.498(3) .
C24 C25 1.390(3) .
C24 C29 1.498(3) .
C25 C30 1.498(3) .
C101 Fe1 2.057(9) .
Fe1 C1 2.117(4) 8_565
Fe1 C4 2.077(4) 8_565
Fe1 C5 2.089(4) 8_565
Fe1 C101 2.057(9) 8_565
