#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:51:18 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179350 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/47/4324755.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_4324755
loop_
_publ_author_name
'Erin M. Broderick'
'Peter S. Thuy-Boun'
'Neng Guo'
'Carola S. Vogel'
'Jörg Sutter'
'Jeffrey T. Miller'
'Karsten Meyer'
'Paula L. Diaconescu'
_publ_section_title
;
 Synthesis and Characterization of Cerium and Yttrium Alkoxide Complexes
 Supported by Ferrocene-Based Chelating Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2870
_journal_page_last               2877
_journal_paper_doi               10.1021/ic102076g
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C62 H70 Ce Fe N2 O4 P2, 2(C4 H8 O)'
_chemical_formula_sum            'C70 H86 Ce Fe N2 O6 P2'
_chemical_formula_weight         1309.32
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.2490(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.326(3)
_cell_length_b                   14.7583(14)
_cell_length_c                   16.8906(16)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.61
_cell_measurement_theta_min      3.82
_cell_volume                     6438.0(11)
_computing_cell_refinement       'Bruker APEX11'
_computing_data_collection       'Bruker APEX11'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31601
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.79
_diffrn_reflns_theta_min         3.68
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_T_max  0.9505
_exptl_absorpt_correction_T_min  0.7909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_description       block
_exptl_crystal_F_000             2728
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         9462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0305P)²+3.8936P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0623
_reflns_number_gt                8218
_reflns_number_total             9462
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102076g_si_002_1.cif
_cod_data_source_block           2-Ce(OtBu)2
_cod_original_cell_volume        6438.1(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4324755
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ce1 Ce 0.5000 0.733909(8) 0.7500 0.01113(3) Uani 1 2 d S
Fe1 Fe 0.5000 1.00808(2) 0.7500 0.01562(7) Uani 1 2 d S
P1 P 0.368662(14) 0.81278(3) 0.63533(2) 0.01243(7) Uani 1 1 d .
N1 N 0.42525(5) 0.84342(8) 0.70165(8) 0.0149(2) Uani 1 1 d .
O1 O 0.48847(4) 0.72557(7) 0.86451(7) 0.0171(2) Uani 1 1 d .
O2 O 0.42978(4) 0.64466(7) 0.68147(7) 0.0148(2) Uani 1 1 d .
C1 C 0.43668(6) 0.93089(10) 0.73899(10) 0.0156(3) Uani 1 1 d .
C2 C 0.42109(6) 1.01812(11) 0.69820(12) 0.0214(3) Uani 1 1 d .
H2A H 0.3981 1.0290 0.6357 0.026 Uiso 1 1 calc R
C3 C 0.44405(6) 1.08612(11) 0.76255(13) 0.0248(4) Uani 1 1 d .
H3A H 0.4399 1.1531 0.7531 0.030 Uiso 1 1 calc R
C4 C 0.47451(7) 1.04234(12) 0.84214(12) 0.0244(4) Uani 1 1 d .
H4A H 0.4954 1.0732 0.8985 0.029 Uiso 1 1 calc R
C5 C 0.47008(6) 0.94677(11) 0.82809(11) 0.0186(3) Uani 1 1 d .
H5A H 0.4876 0.8992 0.8727 0.022 Uiso 1 1 calc R
C6 C 0.38237(5) 0.63032(10) 0.67580(9) 0.0130(3) Uani 1 1 d .
C7 C 0.34848(6) 0.70533(10) 0.65992(9) 0.0135(3) Uani 1 1 d .
C8 C 0.29890(6) 0.69597(11) 0.65823(10) 0.0166(3) Uani 1 1 d .
H8A H 0.2770 0.7473 0.6484 0.020 Uiso 1 1 calc R
C9 C 0.28207(6) 0.61158(11) 0.67090(11) 0.0191(3) Uani 1 1 d .
H9A H 0.2490 0.6048 0.6721 0.023 Uiso 1 1 calc R
C10 C 0.31399(6) 0.53643(11) 0.68189(10) 0.0173(3) Uani 1 1 d .
H10A H 0.3014 0.4786 0.6886 0.021 Uiso 1 1 calc R
C11 C 0.36344(6) 0.54226(10) 0.68342(9) 0.0141(3) Uani 1 1 d .
C12 C 0.39622(6) 0.45691(10) 0.69161(10) 0.0166(3) Uani 1 1 d .
C13 C 0.44475(6) 0.45902(12) 0.77794(11) 0.0224(3) Uani 1 1 d .
H13A H 0.4649 0.5136 0.7802 0.034 Uiso 1 1 calc R
H13B H 0.4659 0.4052 0.7821 0.034 Uiso 1 1 calc R
H13C H 0.4343 0.4595 0.8265 0.034 Uiso 1 1 calc R
C14 C 0.41132(6) 0.45182(11) 0.61414(11) 0.0204(3) Uani 1 1 d .
H14A H 0.3799 0.4503 0.5600 0.031 Uiso 1 1 calc R
H14B H 0.4317 0.3968 0.6187 0.031 Uiso 1 1 calc R
H14C H 0.4320 0.5051 0.6143 0.031 Uiso 1 1 calc R
C15 C 0.36639(7) 0.37000(11) 0.69186(12) 0.0242(4) Uani 1 1 d .
H15A H 0.3343 0.3676 0.6390 0.036 Uiso 1 1 calc R
H15B H 0.3581 0.3699 0.7428 0.036 Uiso 1 1 calc R
H15C H 0.3878 0.3171 0.6940 0.036 Uiso 1 1 calc R
C16 C 0.47741(6) 0.69785(11) 0.93554(10) 0.0188(3) Uani 1 1 d .
C17 C 0.42176(7) 0.66391(14) 0.90101(12) 0.0288(4) Uani 1 1 d .
H17A H 0.3982 0.7124 0.8682 0.043 Uiso 1 1 calc R
H17B H 0.4136 0.6457 0.9497 0.043 Uiso 1 1 calc R
H17C H 0.4177 0.6118 0.8628 0.043 Uiso 1 1 calc R
C18 C 0.51542(8) 0.62340(14) 0.98404(12) 0.0329(4) Uani 1 1 d .
H18A H 0.5508 0.6470 1.0056 0.049 Uiso 1 1 calc R
H18B H 0.5117 0.5725 0.9447 0.049 Uiso 1 1 calc R
H18C H 0.5082 0.6027 1.0331 0.049 Uiso 1 1 calc R
C19 C 0.48388(8) 0.77854(13) 0.99555(12) 0.0309(4) Uani 1 1 d .
H19A H 0.4578 0.8246 0.9650 0.046 Uiso 1 1 calc R
H19B H 0.5186 0.8044 1.0128 0.046 Uiso 1 1 calc R
H19C H 0.4794 0.7585 1.0474 0.046 Uiso 1 1 calc R
C20 C 0.31988(6) 0.89213(10) 0.63470(10) 0.0148(3) Uani 1 1 d .
C21 C 0.32007(6) 0.91656(11) 0.71474(11) 0.0204(3) Uani 1 1 d .
H21A H 0.3465 0.8944 0.7670 0.024 Uiso 1 1 calc R
C22 C 0.28182(7) 0.97300(12) 0.71817(12) 0.0251(4) Uani 1 1 d .
H22A H 0.2817 0.9886 0.7726 0.030 Uiso 1 1 calc R
C23 C 0.24369(7) 1.00667(12) 0.64191(13) 0.0274(4) Uani 1 1 d .
H23A H 0.2177 1.0458 0.6444 0.033 Uiso 1 1 calc R
C24 C 0.24344(7) 0.98346(12) 0.56242(12) 0.0259(4) Uani 1 1 d .
H24A H 0.2174 1.0069 0.5105 0.031 Uiso 1 1 calc R
C25 C 0.28138(6) 0.92578(11) 0.55836(11) 0.0191(3) Uani 1 1 d .
H25A H 0.2810 0.9095 0.5037 0.023 Uiso 1 1 calc R
C26 C 0.36310(6) 0.80620(10) 0.52485(10) 0.0153(3) Uani 1 1 d .
C27 C 0.38416(6) 0.87623(11) 0.49387(11) 0.0203(3) Uani 1 1 d .
H27A H 0.4028 0.9237 0.5318 0.024 Uiso 1 1 calc R
C28 C 0.37799(7) 0.87673(12) 0.40791(12) 0.0249(4) Uani 1 1 d .
H28A H 0.3915 0.9254 0.3867 0.030 Uiso 1 1 calc R
C29 C 0.35204(7) 0.80601(13) 0.35294(11) 0.0251(4) Uani 1 1 d .
H29A H 0.3481 0.8061 0.2943 0.030 Uiso 1 1 calc R
C30 C 0.33193(7) 0.73549(13) 0.38349(11) 0.0242(3) Uani 1 1 d .
H30A H 0.3146 0.6869 0.3459 0.029 Uiso 1 1 calc R
C31 C 0.33700(6) 0.73552(11) 0.46908(11) 0.0193(3) Uani 1 1 d .
H31A H 0.3227 0.6874 0.4895 0.023 Uiso 1 1 calc R
O1S O 0.22744(6) 0.36127(10) 0.61425(11) 0.0427(4) Uani 1 1 d .
C1S C 0.22685(9) 0.26571(14) 0.62545(14) 0.0369(5) Uani 1 1 d .
H1SA H 0.2116 0.2505 0.6670 0.044 Uiso 1 1 calc R
H1SB H 0.2624 0.2409 0.6476 0.044 Uiso 1 1 calc R
C2S C 0.19389(8) 0.22733(13) 0.53583(13) 0.0320(4) Uani 1 1 d .
H2SA H 0.1698 0.1805 0.5393 0.038 Uiso 1 1 calc R
H2SB H 0.2159 0.2004 0.5092 0.038 Uiso 1 1 calc R
C3S C 0.16404(9) 0.30979(15) 0.48353(14) 0.0393(5) Uani 1 1 d .
H3SA H 0.1758 0.3262 0.4377 0.047 Uiso 1 1 calc R
H3SB H 0.1263 0.2979 0.4564 0.047 Uiso 1 1 calc R
C4S C 0.17711(9) 0.38304(14) 0.55122(15) 0.0397(5) Uani 1 1 d .
H4SA H 0.1770 0.4432 0.5253 0.048 Uiso 1 1 calc R
H4SB H 0.1518 0.3837 0.5778 0.048 Uiso 1 1 calc R
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 '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
O1 Ce1 O1 173.26(6) 2_656 .
O1 Ce1 O2 86.05(4) 2_656 .
O1 Ce1 O2 90.03(4) . .
O1 Ce1 O2 90.03(4) 2_656 2_656
O1 Ce1 O2 86.05(4) . 2_656
O2 Ce1 O2 108.96(5) . 2_656
O1 Ce1 N1 84.72(4) 2_656 2_656
O1 Ce1 N1 99.65(4) . 2_656
O2 Ce1 N1 169.40(4) . 2_656
O2 Ce1 N1 76.28(4) 2_656 2_656
O1 Ce1 N1 99.65(4) 2_656 .
O1 Ce1 N1 84.72(4) . .
O2 Ce1 N1 76.28(4) . .
O2 Ce1 N1 169.40(4) 2_656 .
N1 Ce1 N1 100.15(6) 2_656 .
C4 Fe1 C4 151.16(10) 2_656 .
C4 Fe1 C3 40.84(7) 2_656 2_656
C4 Fe1 C3 118.37(7) . 2_656
C4 Fe1 C3 118.37(7) 2_656 .
C4 Fe1 C3 40.84(7) . .
C3 Fe1 C3 111.23(10) 2_656 .
C4 Fe1 C2 68.86(7) 2_656 2_656
C4 Fe1 C2 108.94(7) . 2_656
C3 Fe1 C2 40.85(7) 2_656 2_656
C3 Fe1 C2 132.41(7) . 2_656
C4 Fe1 C2 108.94(7) 2_656 .
C4 Fe1 C2 68.86(7) . .
C3 Fe1 C2 132.41(7) 2_656 .
C3 Fe1 C2 40.85(7) . .
C2 Fe1 C2 171.68(9) 2_656 .
C4 Fe1 C5 40.96(6) 2_656 2_656
C4 Fe1 C5 167.21(7) . 2_656
C3 Fe1 C5 68.76(7) 2_656 2_656
C3 Fe1 C5 149.45(7) . 2_656
C2 Fe1 C5 68.82(7) 2_656 2_656
C2 Fe1 C5 115.18(7) . 2_656
C4 Fe1 C5 167.21(7) 2_656 .
C4 Fe1 C5 40.96(6) . .
C3 Fe1 C5 149.45(7) 2_656 .
C3 Fe1 C5 68.76(7) . .
C2 Fe1 C5 115.18(7) 2_656 .
C2 Fe1 C5 68.82(7) . .
C5 Fe1 C5 127.57(9) 2_656 .
C4 Fe1 C1 68.76(6) 2_656 2_656
C4 Fe1 C1 129.55(7) . 2_656
C3 Fe1 C1 68.78(6) 2_656 2_656
C3 Fe1 C1 169.81(7) . 2_656
C2 Fe1 C1 41.04(6) 2_656 2_656
C2 Fe1 C1 146.54(7) . 2_656
C5 Fe1 C1 40.66(6) 2_656 2_656
C5 Fe1 C1 105.77(6) . 2_656
C4 Fe1 C1 129.55(7) 2_656 .
C4 Fe1 C1 68.76(6) . .
C3 Fe1 C1 169.81(7) 2_656 .
C3 Fe1 C1 68.78(6) . .
C2 Fe1 C1 146.54(7) 2_656 .
C2 Fe1 C1 41.04(6) . .
C5 Fe1 C1 105.77(6) 2_656 .
C5 Fe1 C1 40.66(6) . .
C1 Fe1 C1 113.14(8) 2_656 .
N1 P1 C7 114.31(7) . .
N1 P1 C20 111.41(7) . .
C7 P1 C20 105.00(7) . .
N1 P1 C26 112.05(7) . .
C7 P1 C26 106.90(7) . .
C20 P1 C26 106.63(7) . .
C1 N1 P1 123.41(10) . .
C1 N1 Ce1 115.66(9) . .
P1 N1 Ce1 120.89(7) . .
C16 O1 Ce1 166.06(10) . .
C6 O2 Ce1 141.37(9) . .
N1 C1 C5 123.37(14) . .
N1 C1 C2 129.26(14) . .
C5 C1 C2 107.28(14) . .
N1 C1 Fe1 125.03(10) . .
C5 C1 Fe1 68.94(8) . .
C2 C1 Fe1 68.59(9) . .
C3 C2 C1 108.07(15) . .
C3 C2 Fe1 69.41(9) . .
C1 C2 Fe1 70.37(9) . .
C3 C2 H2A 126.0 . .
C1 C2 H2A 126.0 . .
Fe1 C2 H2A 126.0 . .
C4 C3 C2 108.13(15) . .
C4 C3 Fe1 69.23(9) . .
C2 C3 Fe1 69.74(9) . .
C4 C3 H3A 125.9 . .
C2 C3 H3A 125.9 . .
Fe1 C3 H3A 125.9 . .
C3 C4 C5 108.33(15) . .
C3 C4 Fe1 69.93(10) . .
C5 C4 Fe1 70.19(9) . .
C3 C4 H4A 125.8 . .
C5 C4 H4A 125.8 . .
Fe1 C4 H4A 125.8 . .
C4 C5 C1 108.17(15) . .
C4 C5 Fe1 68.85(9) . .
C1 C5 Fe1 70.40(9) . .
C4 C5 H5A 125.9 . .
C1 C5 H5A 125.9 . .
Fe1 C5 H5A 125.9 . .
O2 C6 C7 118.50(13) . .
O2 C6 C11 123.03(13) . .
C7 C6 C11 118.46(13) . .
C8 C7 C6 121.52(14) . .
C8 C7 P1 119.71(11) . .
C6 C7 P1 118.67(11) . .
C9 C8 C7 119.54(14) . .
C9 C8 H8A 120.2 . .
C7 C8 H8A 120.2 . .
C8 C9 C10 119.44(14) . .
C8 C9 H9A 120.3 . .
C10 C9 H9A 120.3 . .
C11 C10 C9 123.06(14) . .
C11 C10 H10A 118.5 . .
C9 C10 H10A 118.5 . .
C10 C11 C6 117.74(14) . .
C10 C11 C12 121.11(13) . .
C6 C11 C12 121.15(13) . .
C15 C12 C11 111.82(13) . .
C15 C12 C14 107.89(13) . .
C11 C12 C14 109.42(12) . .
C15 C12 C13 107.00(13) . .
C11 C12 C13 109.88(13) . .
C14 C12 C13 110.79(13) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C12 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O1 C16 C18 108.09(13) . .
O1 C16 C19 109.19(13) . .
C18 C16 C19 109.93(15) . .
O1 C16 C17 108.91(13) . .
C18 C16 C17 111.16(15) . .
C19 C16 C17 109.51(14) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C16 C19 H19A 109.5 . .
C16 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C16 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C25 C20 C21 119.59(14) . .
C25 C20 P1 122.80(12) . .
C21 C20 P1 117.54(12) . .
C22 C21 C20 120.19(15) . .
C22 C21 H21A 119.9 . .
C20 C21 H21A 119.9 . .
C21 C22 C23 119.97(16) . .
C21 C22 H22A 120.0 . .
C23 C22 H22A 120.0 . .
C24 C23 C22 120.23(15) . .
C24 C23 H23A 119.9 . .
C22 C23 H23A 119.9 . .
C23 C24 C25 120.15(16) . .
C23 C24 H24A 119.9 . .
C25 C24 H24A 119.9 . .
C24 C25 C20 119.86(15) . .
C24 C25 H25A 120.1 . .
C20 C25 H25A 120.1 . .
C27 C26 C31 119.27(15) . .
C27 C26 P1 118.45(12) . .
C31 C26 P1 122.23(12) . .
C28 C27 C26 120.34(16) . .
C28 C27 H27A 119.8 . .
C26 C27 H27A 119.8 . .
C27 C28 C29 119.95(16) . .
C27 C28 H28A 120.0 . .
C29 C28 H28A 120.0 . .
C30 C29 C28 120.10(16) . .
C30 C29 H29A 119.9 . .
C28 C29 H29A 119.9 . .
C29 C30 C31 120.26(16) . .
C29 C30 H30A 119.9 . .
C31 C30 H30A 119.9 . .
C30 C31 C26 120.04(16) . .
C30 C31 H31A 120.0 . .
C26 C31 H31A 120.0 . .
C4S O1S C1S 105.10(15) . .
O1S C1S C2S 105.78(16) . .
O1S C1S H1SA 110.6 . .
C2S C1S H1SA 110.6 . .
O1S C1S H1SB 110.6 . .
C2S C1S H1SB 110.6 . .
H1SA C1S H1SB 108.7 . .
C1S C2S C3S 104.16(16) . .
C1S C2S H2SA 110.9 . .
C3S C2S H2SA 110.9 . .
C1S C2S H2SB 110.9 . .
C3S C2S H2SB 110.9 . .
H2SA C2S H2SB 108.9 . .
C4S C3S C2S 103.09(17) . .
C4S C3S H3SA 111.1 . .
C2S C3S H3SA 111.1 . .
C4S C3S H3SB 111.1 . .
C2S C3S H3SB 111.1 . .
H3SA C3S H3SB 109.1 . .
O1S C4S C3S 105.34(17) . .
O1S C4S H4SA 110.7 . .
C3S C4S H4SA 110.7 . .
O1S C4S H4SB 110.7 . .
C3S C4S H4SB 110.7 . .
H4SA C4S H4SB 108.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O1 2.0932(11) 2_656
Ce1 O1 2.0932(11) .
Ce1 O2 2.2670(10) .
Ce1 O2 2.2670(10) 2_656
Ce1 N1 2.5183(12) 2_656
Ce1 N1 2.5183(12) .
Fe1 C4 2.0304(17) 2_656
Fe1 C4 2.0304(17) .
Fe1 C3 2.0395(16) 2_656
Fe1 C3 2.0395(16) .
Fe1 C2 2.0438(16) 2_656
Fe1 C2 2.0438(16) .
Fe1 C5 2.0482(16) 2_656
Fe1 C5 2.0482(16) .
Fe1 C1 2.0677(15) 2_656
Fe1 C1 2.0677(15) .
P1 N1 1.5982(13) .
P1 C7 1.7914(15) .
P1 C20 1.8080(15) .
P1 C26 1.8096(16) .
N1 C1 1.4147(19) .
O1 C16 1.4190(18) .
O2 C6 1.3237(17) .
C1 C5 1.430(2) .
C1 C2 1.441(2) .
C2 C3 1.425(2) .
C2 H2A 1.0000 .
C3 C4 1.420(3) .
C3 H3A 1.0000 .
C4 C5 1.427(2) .
C4 H4A 1.0000 .
C5 H5A 1.0000 .
C6 C7 1.417(2) .
C6 C11 1.432(2) .
C7 C8 1.400(2) .
C8 C9 1.381(2) .
C8 H8A 0.9500 .
C9 C10 1.394(2) .
C9 H9A 0.9500 .
C10 C11 1.393(2) .
C10 H10A 0.9500 .
C11 C12 1.537(2) .
C12 C15 1.537(2) .
C12 C14 1.536(2) .
C12 C13 1.540(2) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C18 1.521(2) .
C16 C19 1.525(2) .
C16 C17 1.523(2) .
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 C25 1.394(2) .
C20 C21 1.397(2) .
C21 C22 1.387(2) .
C21 H21A 0.9500 .
C22 C23 1.389(3) .
C22 H22A 0.9500 .
C23 C24 1.383(3) .
C23 H23A 0.9500 .
C24 C25 1.394(2) .
C24 H24A 0.9500 .
C25 H25A 0.9500 .
C26 C27 1.398(2) .
C26 C31 1.396(2) .
C27 C28 1.389(2) .
C27 H27A 0.9500 .
C28 C29 1.390(3) .
C28 H28A 0.9500 .
C29 C30 1.384(3) .
C29 H29A 0.9500 .
C30 C31 1.393(2) .
C30 H30A 0.9500 .
C31 H31A 0.9500 .
O1S C4S 1.422(3) .
O1S C1S 1.424(3) .
C1S C2S 1.524(3) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
C2S C3S 1.537(3) .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C3S C4S 1.505(3) .
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
C4S H4SA 0.9900 .
C4S H4SB 0.9900 .
