#------------------------------------------------------------------------------
#$Date: 2017-08-16 04:47:43 +0300 (Wed, 16 Aug 2017) $
#$Revision: 199784 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/05/7120559.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_7120559
loop_
_publ_author_name
'Layfield, Richard'
'Day, Benjamin M. Morgan'
'Guo, Fu-Sheng'
'Pugh, Thomas'
'Grindell, Richard'
_publ_section_title
;
 Activation of C--H bonds by rare-earth metallocene-butyl complexes
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC05597H
_journal_year                    2017
_chemical_formula_moiety         'C44 H46 Fe2 Y2'
_chemical_formula_sum            'C44 H46 Fe2 Y2'
_chemical_formula_weight         864.33
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-05-16
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2017-07-18 deposited with the CCDC.
2017-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.777(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.4603(11)
_cell_length_b                   8.7867(8)
_cell_length_c                   17.6568(17)
_cell_measurement_reflns_used    2451
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.3130
_cell_measurement_theta_min      4.1180
_cell_volume                     1711.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1636
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  47.00   1.00    7.47    --    8.81 -99.00  30.00   68
  2  ω    -62.00  28.00   1.00    7.47    --    8.81 -37.00-120.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0262778000
_diffrn_orient_matrix_UB_12      -0.0583250000
_diffrn_orient_matrix_UB_13      -0.0270076000
_diffrn_orient_matrix_UB_21      -0.0221258000
_diffrn_orient_matrix_UB_22      -0.0358085000
_diffrn_orient_matrix_UB_23      0.0293592000
_diffrn_orient_matrix_UB_31      -0.0544251000
_diffrn_orient_matrix_UB_32      0.0426721000
_diffrn_orient_matrix_UB_33      -0.0123278000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7617
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         3.483
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.221
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Toluene'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.110
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3454
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0414P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0944
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2690
_reflns_number_total             3454
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc05597h2.cif
_cod_data_source_block           '[(CpMe)2Y(Fc)]2'
_cod_database_code               7120559
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         Y1Fe1C22H23
_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.
;
_reflns_odcompleteness_completeness 98.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10),
 C12(H12), C13(H13), C14(H14), C15(H15), C18(H18), C19(H19), C20(H20), C21(H21)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C22(H22A,H22B,H22C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.312
_oxdiff_exptl_absorpt_empirical_full_min 0.752
loop_
_space_group_symop_operation_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'
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
Y1 Y 0.68238(3) 0.60510(4) 0.53751(2) 0.01415(12) Uani 1 1 d .
Fe1 Fe 0.58040(5) 0.32372(7) 0.33814(3) 0.01799(16) Uani 1 1 d .
C1 C 0.5532(3) 0.4386(5) 0.4362(2) 0.0168(8) Uani 1 1 d .
C2 C 0.5310(3) 0.2761(5) 0.4364(2) 0.0177(9) Uani 1 1 d .
H2 H 0.5721 0.2086 0.4769 0.021 Uiso 1 1 calc R
C3 C 0.4384(3) 0.2306(5) 0.3672(2) 0.0201(9) Uani 1 1 d .
H3 H 0.4073 0.1307 0.3550 0.024 Uiso 1 1 calc R
C4 C 0.4023(3) 0.3634(5) 0.3205(2) 0.0213(9) Uani 1 1 d .
H4 H 0.3437 0.3686 0.2708 0.026 Uiso 1 1 calc R
C5 C 0.4709(3) 0.4869(5) 0.3624(2) 0.0185(9) Uani 1 1 d .
H5 H 0.4636 0.5891 0.3441 0.022 Uiso 1 1 calc R
C6 C 0.7475(4) 0.3772(5) 0.3256(3) 0.0288(10) Uani 1 1 d .
H6 H 0.8004 0.4538 0.3537 0.035 Uiso 1 1 calc R
C7 C 0.7446(4) 0.2241(6) 0.3491(3) 0.0328(11) Uani 1 1 d .
H7 H 0.7947 0.1793 0.3956 0.039 Uiso 1 1 calc R
C8 C 0.6531(4) 0.1493(6) 0.2905(3) 0.0372(13) Uani 1 1 d .
H8 H 0.6309 0.0452 0.2907 0.045 Uiso 1 1 calc R
C9 C 0.6010(4) 0.2568(6) 0.2320(3) 0.0357(12) Uani 1 1 d .
H9 H 0.5375 0.2377 0.1857 0.043 Uiso 1 1 calc R
C10 C 0.6590(4) 0.3970(6) 0.2537(2) 0.0291(10) Uani 1 1 d .
H10 H 0.6415 0.4892 0.2248 0.035 Uiso 1 1 calc R
C11 C 0.8788(3) 0.5419(5) 0.6596(2) 0.0225(9) Uani 1 1 d .
C12 C 0.9170(3) 0.5341(6) 0.5914(2) 0.0273(10) Uani 1 1 d .
H12 H 0.9719 0.6025 0.5774 0.033 Uiso 1 1 calc R
C13 C 0.8618(4) 0.4102(6) 0.5471(3) 0.0321(11) Uani 1 1 d .
H13 H 0.8714 0.3803 0.4974 0.039 Uiso 1 1 calc R
C14 C 0.7897(4) 0.3370(5) 0.5884(3) 0.0302(11) Uani 1 1 d .
H14 H 0.7417 0.2486 0.5719 0.036 Uiso 1 1 calc R
C15 C 0.8011(3) 0.4176(5) 0.6583(2) 0.0235(10) Uani 1 1 d .
H15 H 0.7628 0.3926 0.6981 0.028 Uiso 1 1 calc R
C16 C 0.9187(4) 0.6557(6) 0.7252(3) 0.0404(12) Uani 1 1 d .
H16A H 0.8673 0.7465 0.7130 0.061 Uiso 1 1 calc GR
H16B H 1.0033 0.6842 0.7309 0.061 Uiso 1 1 calc GR
H16C H 0.9115 0.6106 0.7745 0.061 Uiso 1 1 calc GR
C17 C 0.7986(4) 0.8698(5) 0.5160(2) 0.0256(10) Uani 1 1 d .
C18 C 0.8047(4) 0.7719(5) 0.4541(2) 0.0252(10) Uani 1 1 d .
H18 H 0.8767 0.7282 0.4469 0.030 Uiso 1 1 calc R
C19 C 0.6885(4) 0.7495(5) 0.4053(2) 0.0223(9) Uani 1 1 d .
H19 H 0.6677 0.6887 0.3591 0.027 Uiso 1 1 calc R
C20 C 0.6076(4) 0.8320(5) 0.4359(2) 0.0225(9) Uani 1 1 d .
H20 H 0.5222 0.8374 0.4146 0.027 Uiso 1 1 calc R
C21 C 0.6766(4) 0.9057(5) 0.5045(2) 0.0236(9) Uani 1 1 d .
H21 H 0.6449 0.9695 0.5376 0.028 Uiso 1 1 calc R
C22 C 0.9034(4) 0.9383(6) 0.5765(3) 0.0381(12) Uani 1 1 d .
H22A H 0.8793 0.9594 0.6246 0.057 Uiso 1 1 calc GR
H22B H 0.9277 1.0334 0.5560 0.057 Uiso 1 1 calc GR
H22C H 0.9717 0.8669 0.5883 0.057 Uiso 1 1 calc GR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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
C1 Y1 C2 87.81(11) . 3_666
C1 Y1 C11 131.14(13) . .
C1 Y1 C12 117.85(13) . .
C1 Y1 C13 88.00(13) . .
C1 Y1 C14 81.53(13) . .
C1 Y1 C15 106.26(13) . .
C1 Y1 C17 128.13(13) . .
C1 Y1 C18 102.87(12) . .
C1 Y1 C19 78.56(13) . .
C1 Y1 C20 86.33(13) . .
C1 Y1 C21 116.65(13) . .
C11 Y1 C2 121.06(11) . 3_666
C11 Y1 C15 29.81(12) . .
C11 Y1 C17 87.41(13) . .
C11 Y1 C18 95.86(13) . .
C12 Y1 C2 149.90(12) . 3_666
C12 Y1 C11 29.90(12) . .
C12 Y1 C14 49.72(14) . .
C12 Y1 C15 49.07(13) . .
C12 Y1 C17 76.64(14) . .
C12 Y1 C18 72.65(13) . .
C12 Y1 C19 99.14(13) . .
C12 Y1 C21 105.57(14) . .
C13 Y1 C2 157.81(14) . 3_666
C13 Y1 C11 49.86(13) . .
C13 Y1 C12 30.29(14) . .
C13 Y1 C14 30.35(14) . .
C13 Y1 C15 49.43(13) . .
C13 Y1 C17 99.14(14) . .
C13 Y1 C18 82.96(14) . .
C13 Y1 C19 99.11(13) . .
C13 Y1 C20 129.03(14) . .
C13 Y1 C21 128.30(14) . .
C14 Y1 C2 127.48(13) . 3_666
C14 Y1 C11 49.66(13) . .
C14 Y1 C15 29.76(13) . .
C14 Y1 C17 126.12(13) . .
C14 Y1 C18 113.31(14) . .
C14 Y1 C21 155.29(13) . .
C15 Y1 C2 111.42(11) . 3_666
C15 Y1 C17 117.22(13) . .
C17 Y1 C2 100.58(12) . 3_666
C18 Y1 C2 119.21(12) . 3_666
C18 Y1 C15 121.63(12) . .
C18 Y1 C17 29.78(13) . .
C19 Y1 C2 101.39(12) . 3_666
C19 Y1 C11 125.22(12) . .
C19 Y1 C14 125.98(13) . .
C19 Y1 C15 146.90(12) . .
C19 Y1 C17 49.56(13) . .
C19 Y1 C18 29.82(12) . .
C19 Y1 C21 49.68(13) . .
C20 Y1 C2 72.38(12) . 3_666
C20 Y1 C11 137.13(13) . .
C20 Y1 C12 121.54(13) . .
C20 Y1 C14 155.89(14) . .
C20 Y1 C15 166.76(13) . .
C20 Y1 C17 49.81(13) . .
C20 Y1 C18 49.52(12) . .
C20 Y1 C19 30.33(12) . .
C20 Y1 C21 30.49(13) . .
C21 Y1 C2 72.58(12) . 3_666
C21 Y1 C11 109.72(13) . .
C21 Y1 C15 137.07(13) . .
C21 Y1 C17 29.55(12) . .
C21 Y1 C18 48.92(13) . .
C2 Fe1 C1 41.26(15) . .
C2 Fe1 C5 68.20(16) . .
C2 Fe1 C6 129.35(17) . .
C2 Fe1 C7 107.38(17) . .
C2 Fe1 C8 116.35(19) . .
C2 Fe1 C9 149.77(19) . .
C2 Fe1 C10 168.09(16) . .
C3 Fe1 C1 70.92(15) . .
C3 Fe1 C2 42.00(15) . .
C3 Fe1 C4 41.52(17) . .
C3 Fe1 C5 69.09(16) . .
C3 Fe1 C6 166.02(18) . .
C3 Fe1 C7 126.34(18) . .
C3 Fe1 C8 104.49(18) . .
C3 Fe1 C9 114.95(17) . .
C3 Fe1 C10 149.63(17) . .
C4 Fe1 C1 70.88(15) . .
C4 Fe1 C2 69.97(16) . .
C4 Fe1 C5 41.31(16) . .
C4 Fe1 C6 152.42(18) . .
C4 Fe1 C7 164.30(19) . .
C4 Fe1 C8 125.44(18) . .
C4 Fe1 C9 105.91(18) . .
C4 Fe1 C10 117.55(17) . .
C5 Fe1 C1 41.08(14) . .
C5 Fe1 C6 120.88(17) . .
C5 Fe1 C7 153.31(18) . .
C5 Fe1 C8 165.48(18) . .
C5 Fe1 C9 129.18(19) . .
C5 Fe1 C10 110.64(18) . .
C6 Fe1 C1 109.43(16) . .
C6 Fe1 C10 40.20(16) . .
C7 Fe1 C1 117.97(17) . .
C7 Fe1 C6 40.46(18) . .
C7 Fe1 C9 68.16(19) . .
C7 Fe1 C10 67.99(19) . .
C8 Fe1 C1 150.85(19) . .
C8 Fe1 C6 68.06(18) . .
C8 Fe1 C7 40.80(18) . .
C8 Fe1 C9 40.4(2) . .
C8 Fe1 C10 67.9(2) . .
C9 Fe1 C1 167.8(2) . .
C9 Fe1 C6 67.67(17) . .
C9 Fe1 C10 40.18(18) . .
C10 Fe1 C1 130.07(17) . .
Y1 C1 Y1 111.42(13) . 3_666
Fe1 C1 Y1 115.06(15) . 3_666
Fe1 C1 Y1 133.52(16) . .
C2 C1 Y1 72.29(19) . 3_666
C2 C1 Y1 130.8(3) . .
C2 C1 Fe1 66.1(2) . .
C5 C1 Y1 126.4(3) . .
C5 C1 Y1 77.0(2) . 3_666
C5 C1 Fe1 66.8(2) . .
C5 C1 C2 102.6(3) . .
Y1 C2 H2 112.6 3_666 .
Fe1 C2 Y1 121.75(17) . 3_666
Fe1 C2 H2 125.5 . .
C1 C2 Y1 78.2(2) . 3_666
C1 C2 Fe1 72.7(2) . .
C1 C2 H2 124.4 . .
C3 C2 Y1 76.7(2) . 3_666
C3 C2 Fe1 68.9(2) . .
C3 C2 C1 111.1(3) . .
C3 C2 H2 124.4 . .
Y1 C3 H3 112.9 3_666 .
Fe1 C3 Y1 120.17(18) . 3_666
Fe1 C3 H3 126.8 . .
C2 C3 Y1 73.8(2) . 3_666
C2 C3 Fe1 69.1(2) . .
C2 C3 H3 126.4 . .
C4 C3 Y1 79.4(2) . 3_666
C4 C3 Fe1 69.3(2) . .
C4 C3 C2 107.1(4) . .
C4 C3 H3 126.4 . .
Y1 C4 H4 117.9 3_666 .
Fe1 C4 Y1 116.18(16) . 3_666
Fe1 C4 H4 125.8 . .
C3 C4 Y1 72.2(2) . 3_666
C3 C4 Fe1 69.2(2) . .
C3 C4 H4 126.5 . .
C5 C4 Y1 75.4(2) . 3_666
C5 C4 Fe1 70.0(2) . .
C5 C4 C3 106.9(3) . .
C5 C4 H4 126.5 . .
Y1 C5 H5 117.0 3_666 .
Fe1 C5 Y1 116.13(17) . 3_666
Fe1 C5 H5 126.8 . .
C1 C5 Y1 74.1(2) . 3_666
C1 C5 Fe1 72.2(2) . .
C1 C5 H5 123.9 . .
C4 C5 Y1 76.5(2) . 3_666
C4 C5 Fe1 68.7(2) . .
C4 C5 C1 112.1(4) . .
C4 C5 H5 123.9 . .
Fe1 C6 H6 126.2 . .
C7 C6 Fe1 69.6(2) . .
C7 C6 H6 125.8 . .
C10 C6 Fe1 70.0(2) . .
C10 C6 H6 125.8 . .
C10 C6 C7 108.3(4) . .
Fe1 C7 H7 125.8 . .
C6 C7 Fe1 70.0(2) . .
C6 C7 H7 126.3 . .
C6 C7 C8 107.5(4) . .
C8 C7 Fe1 69.5(2) . .
C8 C7 H7 126.3 . .
Fe1 C8 H8 125.8 . .
C7 C8 Fe1 69.7(2) . .
C7 C8 H8 126.1 . .
C9 C8 Fe1 70.0(3) . .
C9 C8 C7 107.8(4) . .
C9 C8 H8 126.1 . .
Fe1 C9 H9 126.1 . .
C8 C9 Fe1 69.5(2) . .
C8 C9 H9 125.9 . .
C10 C9 Fe1 70.1(2) . .
C10 C9 C8 108.3(4) . .
C10 C9 H9 125.9 . .
Fe1 C10 H10 126.1 . .
C6 C10 Fe1 69.8(2) . .
C6 C10 H10 125.9 . .
C9 C10 Fe1 69.7(2) . .
C9 C10 C6 108.1(4) . .
C9 C10 H10 125.9 . .
C12 C11 Y1 73.2(2) . .
C12 C11 C15 107.2(4) . .
C12 C11 C16 126.7(4) . .
C15 C11 Y1 76.2(2) . .
C15 C11 C16 126.0(4) . .
C16 C11 Y1 119.2(3) . .
Y1 C12 H12 115.7 . .
C11 C12 Y1 76.9(2) . .
C11 C12 H12 125.6 . .
C13 C12 Y1 73.9(2) . .
C13 C12 C11 108.9(4) . .
C13 C12 H12 125.6 . .
Y1 C13 H13 113.7 . .
C12 C13 Y1 75.8(2) . .
C12 C13 H13 126.0 . .
C12 C13 C14 108.0(4) . .
C14 C13 Y1 76.8(2) . .
C14 C13 H13 126.0 . .
Y1 C14 H14 116.0 . .
C13 C14 Y1 72.9(2) . .
C13 C14 H14 126.3 . .
C15 C14 Y1 77.1(2) . .
C15 C14 C13 107.5(4) . .
C15 C14 H14 126.3 . .
Y1 C15 H15 118.8 . .
C11 C15 Y1 74.0(2) . .
C11 C15 H15 125.8 . .
C14 C15 Y1 73.2(2) . .
C14 C15 C11 108.4(4) . .
C14 C15 H15 125.8 . .
C11 C16 H16A 109.5 . .
C11 C16 H16B 109.5 . .
C11 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C18 C17 Y1 73.7(2) . .
C18 C17 C22 126.8(4) . .
C21 C17 Y1 73.0(2) . .
C21 C17 C18 106.6(4) . .
C21 C17 C22 126.2(4) . .
C22 C17 Y1 124.4(3) . .
Y1 C18 H18 116.7 . .
C17 C18 Y1 76.5(2) . .
C17 C18 H18 125.5 . .
C19 C18 Y1 73.2(2) . .
C19 C18 C17 109.1(4) . .
C19 C18 H18 125.5 . .
Y1 C19 H19 115.0 . .
C18 C19 Y1 76.9(2) . .
C18 C19 H19 125.9 . .
C18 C19 C20 108.2(4) . .
C20 C19 Y1 74.4(2) . .
C20 C19 H19 125.9 . .
Y1 C20 H20 114.4 . .
C19 C20 Y1 75.3(2) . .
C19 C20 H20 126.4 . .
C19 C20 C21 107.2(4) . .
C21 C20 Y1 76.3(2) . .
C21 C20 H20 126.4 . .
Y1 C21 H21 115.9 . .
C17 C21 Y1 77.4(2) . .
C17 C21 C20 109.1(4) . .
C17 C21 H21 125.5 . .
C20 C21 Y1 73.2(2) . .
C20 C21 H21 125.5 . .
C17 C22 H22A 109.5 . .
C17 C22 H22B 109.5 . .
C17 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 C1 2.468(4) .
Y1 C2 2.809(4) 3_666
Y1 C11 2.717(4) .
Y1 C12 2.671(4) .
Y1 C13 2.646(4) .
Y1 C14 2.696(4) .
Y1 C15 2.745(4) .
Y1 C17 2.757(4) .
Y1 C18 2.721(4) .
Y1 C19 2.675(4) .
Y1 C20 2.662(4) .
Y1 C21 2.701(4) .
Fe1 C1 2.099(4) .
Fe1 C2 2.010(4) .
Fe1 C3 2.009(4) .
Fe1 C4 2.009(4) .
Fe1 C5 2.026(4) .
Fe1 C6 2.041(4) .
Fe1 C7 2.036(4) .
Fe1 C8 2.033(4) .
Fe1 C9 2.039(4) .
Fe1 C10 2.044(4) .
C1 Y1 2.887(3) 3_666
C1 C2 1.450(5) .
C1 C5 1.449(5) .
C2 Y1 2.809(4) 3_666
C2 H2 0.9500 .
C2 C3 1.440(5) .
C3 Y1 2.846(4) 3_666
C3 H3 0.9500 .
C3 C4 1.424(6) .
C4 Y1 2.938(4) 3_666
C4 H4 0.9500 .
C4 C5 1.424(6) .
C5 Y1 2.924(4) 3_666
C5 H5 0.9500 .
C6 H6 0.9500 .
C6 C7 1.410(6) .
C6 C10 1.404(6) .
C7 H7 0.9500 .
C7 C8 1.418(6) .
C8 H8 0.9500 .
C8 C9 1.407(7) .
C9 H9 0.9500 .
C9 C10 1.403(6) .
C10 H10 0.9500 .
C11 C12 1.391(6) .
C11 C15 1.405(6) .
C11 C16 1.505(6) .
C12 H12 0.9500 .
C12 C13 1.389(7) .
C13 H13 0.9500 .
C13 C14 1.399(6) .
C14 H14 0.9500 .
C14 C15 1.398(6) .
C15 H15 0.9500 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.408(6) .
C17 C21 1.393(6) .
C17 C22 1.499(6) .
C18 H18 0.9500 .
C18 C19 1.389(6) .
C19 H19 0.9500 .
C19 C20 1.396(6) .
C20 H20 0.9500 .
C20 C21 1.411(6) .
C21 H21 0.9500 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
