#------------------------------------------------------------------------------
#$Date: 2022-01-27 12:48:42 +0200 (Thu, 27 Jan 2022) $
#$Revision: 272291 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/61/1566178.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_1566178
loop_
_publ_author_name
'Baca, Svetlana G.'
'Amombo Noa, Francoise M.'
'Öhrström, Lars'
_publ_section_title
;
 Octanuclear heterometallic FeIII-CeIV pivalate clusters: From a close
 {Fe4Ce4(μ4-O)4} cage to an open {Fe4Ce4(μ4-O)2(μ3-O)2} core
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              120038
_journal_paper_doi               10.1016/j.ica.2020.120038
_journal_volume                  515
_journal_year                    2021
_chemical_formula_sum            'C49 H104 Ce4 Fe4 N16 O29'
_chemical_formula_weight         2165.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 114.8500(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   26.2664(12)
_cell_length_b                   12.1527(6)
_cell_length_c                   14.2140(7)
_cell_measurement_reflns_used    20302
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.435
_cell_measurement_theta_min      2.677
_cell_volume                     4117.1(3)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20302
_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         26.435
_diffrn_reflns_theta_min         2.677
_exptl_absorpt_coefficient_mu    2.927
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_description       block
_exptl_crystal_F_000             2156
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details
;
 Flack x determined using 3225 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.019(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         8397
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0292
_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)+(0.0296P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0632
_reflns_Friedel_coverage         0.897
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                7590
_reflns_number_total             8397
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            SBS182.cif
_cod_data_source_block           SBS182
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               1566178
_shelx_shelxl_version_number     2016/6
_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.
;
_exptl_absorpt_special_details
'Absorption corrections were made using the program SADABS (Sheldrick, 1996)'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, 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_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
Ce1 Ce 0.57135(2) 0.38706(3) 0.49920(3) 0.02340(10) Uani 1 1 d . . . . .
Ce2 Ce 0.46679(2) 0.60730(3) 0.35408(3) 0.02602(11) Uani 1 1 d . . . . .
Fe1 Fe 0.54614(4) 0.29374(8) 0.70785(8) 0.0298(2) Uani 1 1 d . . . . .
Fe2 Fe 0.60347(4) 0.69935(8) 0.50365(8) 0.0322(3) Uani 1 1 d . . . . .
C1 C 0.6439(3) 0.4499(7) 0.8182(6) 0.0361(18) Uani 1 1 d . . . . .
C2 C 0.7028(3) 0.4631(8) 0.9084(7) 0.051(2) Uani 1 1 d . . . . .
C3 C 0.7322(4) 0.3510(9) 0.9394(8) 0.091(4) Uani 1 1 d . . . . .
H3A H 0.765520 0.358616 1.002663 0.137 Uiso 1 1 calc R U . . .
H3B H 0.742161 0.325202 0.885458 0.137 Uiso 1 1 calc R U . . .
H3C H 0.707353 0.299161 0.949321 0.137 Uiso 1 1 calc R U . . .
C4 C 0.7369(4) 0.5368(11) 0.8714(8) 0.092(4) Uani 1 1 d . . . . .
H4A H 0.717048 0.604370 0.845561 0.137 Uiso 1 1 calc R U . . .
H4B H 0.743049 0.500529 0.816959 0.137 Uiso 1 1 calc R U . . .
H4C H 0.772433 0.552252 0.927987 0.137 Uiso 1 1 calc R U . . .
C5 C 0.6972(4) 0.5199(12) 0.9958(7) 0.086(4) Uani 1 1 d . . . . .
H5A H 0.677178 0.473413 1.023385 0.130 Uiso 1 1 calc R U . . .
H5B H 0.676929 0.587432 0.971610 0.130 Uiso 1 1 calc R U . . .
H5C H 0.733778 0.535552 1.049067 0.130 Uiso 1 1 calc R U . . .
C6 C 0.6241(3) 0.5433(7) 0.3533(5) 0.0342(17) Uani 1 1 d . . . . .
C7 C 0.6485(3) 0.5307(7) 0.2753(6) 0.044(2) Uani 1 1 d . . . . .
C8 C 0.6111(4) 0.4557(9) 0.1885(7) 0.072(3) Uani 1 1 d . . . . .
H8A H 0.609082 0.384702 0.216297 0.108 Uiso 1 1 calc R U . . .
H8B H 0.626464 0.448081 0.138263 0.108 Uiso 1 1 calc R U . . .
H8C H 0.574180 0.486827 0.155802 0.108 Uiso 1 1 calc R U . . .
C9 C 0.7062(4) 0.4803(9) 0.3317(8) 0.066(3) Uani 1 1 d . . . . .
H9A H 0.729164 0.527976 0.387161 0.099 Uiso 1 1 calc R U . . .
H9B H 0.723183 0.470885 0.284125 0.099 Uiso 1 1 calc R U . . .
H9C H 0.702922 0.409997 0.359493 0.099 Uiso 1 1 calc R U . . .
C10 C 0.6548(4) 0.6393(8) 0.2326(7) 0.062(3) Uani 1 1 d . . . . .
H10A H 0.619622 0.677654 0.206390 0.093 Uiso 1 1 calc R U . . .
H10B H 0.666296 0.628060 0.177515 0.093 Uiso 1 1 calc R U . . .
H10C H 0.682672 0.682128 0.286529 0.093 Uiso 1 1 calc R U . . .
C11 C 0.5801(3) 0.1330(6) 0.5765(7) 0.045(2) Uani 1 1 d . . . . .
H11A H 0.550393 0.108808 0.511631 0.054 Uiso 1 1 calc R U . . .
H11B H 0.581427 0.082875 0.630608 0.054 Uiso 1 1 calc R U . . .
C12 C 0.6349(3) 0.1298(7) 0.5680(7) 0.048(2) Uani 1 1 d . . . . .
H12A H 0.665333 0.132169 0.636939 0.058 Uiso 1 1 calc R U . . .
H12B H 0.637821 0.061231 0.535709 0.058 Uiso 1 1 calc R U . . .
C13 C 0.7020(3) 0.3420(7) 0.6448(6) 0.047(2) Uani 1 1 d . . . . .
H13A H 0.701219 0.295159 0.699423 0.056 Uiso 1 1 calc R U . . .
H13B H 0.737311 0.381556 0.671702 0.056 Uiso 1 1 calc R U . . .
C14 C 0.6972(3) 0.2732(7) 0.5543(6) 0.043(2) Uani 1 1 d . . . . .
H14A H 0.703678 0.318354 0.504207 0.052 Uiso 1 1 calc R U . . .
H14B H 0.725247 0.215431 0.577312 0.052 Uiso 1 1 calc R U . . .
C15 C 0.5634(3) 0.1775(7) 0.3381(6) 0.045(2) Uani 1 1 d . . . . .
H15A H 0.552685 0.182711 0.264086 0.055 Uiso 1 1 calc R U . . .
H15B H 0.553219 0.104876 0.352815 0.055 Uiso 1 1 calc R U . . .
C16 C 0.6266(3) 0.1944(7) 0.3970(6) 0.042(2) Uani 1 1 d . . . . .
H16A H 0.646057 0.127377 0.394765 0.051 Uiso 1 1 calc R U . . .
H16B H 0.638710 0.252535 0.364298 0.051 Uiso 1 1 calc R U . . .
C17 C 0.5103(4) 0.8614(6) 0.3742(8) 0.065(3) Uani 1 1 d . . . . .
H17A H 0.541946 0.911453 0.396310 0.077 Uiso 1 1 calc R U . . .
H17B H 0.485416 0.884883 0.404948 0.077 Uiso 1 1 calc R U . . .
C18 C 0.4795(4) 0.8618(7) 0.2571(7) 0.062(3) Uani 1 1 d . . . . .
H18A H 0.459139 0.930583 0.235202 0.074 Uiso 1 1 calc R U . . .
H18B H 0.506681 0.858342 0.227596 0.074 Uiso 1 1 calc R U . . .
C19 C 0.4932(4) 0.6478(8) 0.1533(7) 0.061(3) Uani 1 1 d . . . . .
H19A H 0.492099 0.607176 0.093751 0.073 Uiso 1 1 calc R U . . .
H19B H 0.526605 0.693534 0.179423 0.073 Uiso 1 1 calc R U . . .
C20 C 0.4412(4) 0.7188(9) 0.1226(7) 0.067(3) Uani 1 1 d . . . . .
H20A H 0.441782 0.776505 0.076008 0.081 Uiso 1 1 calc R U . . .
H20B H 0.407986 0.674194 0.086541 0.081 Uiso 1 1 calc R U . . .
C21 C 0.3758(4) 0.8197(7) 0.2974(7) 0.054(2) Uani 1 1 d . . . . .
H21A H 0.390964 0.891692 0.324130 0.064 Uiso 1 1 calc R U . . .
H21B H 0.336746 0.818018 0.286497 0.064 Uiso 1 1 calc R U . . .
C22 C 0.3803(4) 0.7983(8) 0.1955(7) 0.054(2) Uani 1 1 d . . . . .
H22A H 0.355053 0.739006 0.158529 0.065 Uiso 1 1 calc R U . . .
H22B H 0.369125 0.863705 0.152571 0.065 Uiso 1 1 calc R U . . .
C23 C 0.5476(5) 0.3554(10) 0.9214(7) 0.093(4) Uani 1 1 d . . . . .
H23A H 0.528282 0.398589 0.952797 0.139 Uiso 1 1 calc R U . . .
H23B H 0.546534 0.279264 0.938346 0.139 Uiso 1 1 calc R U . . .
H23C H 0.585887 0.379369 0.946897 0.139 Uiso 1 1 calc R U . . .
C24 C 0.7327(3) 0.6398(9) 0.6068(8) 0.070(3) Uani 1 1 d . . . . .
H24A H 0.732401 0.614100 0.542701 0.105 Uiso 1 1 calc R U . . .
H24B H 0.760280 0.599583 0.663470 0.105 Uiso 1 1 calc R U . . .
H24C H 0.741868 0.716764 0.614917 0.105 Uiso 1 1 calc R U . . .
N1 N 0.6406(2) 0.2241(5) 0.5057(5) 0.0356(15) Uani 1 1 d . . . . .
N2 N 0.4390(3) 0.7680(6) 0.2154(5) 0.0434(17) Uani 1 1 d . . . . .
N3 N 0.5646(3) 0.1532(6) 0.7871(5) 0.0510(19) Uani 1 1 d . . . . .
N4 N 0.6084(4) 0.1179(7) 0.8362(7) 0.090(3) Uani 1 1 d . . . . .
N5 N 0.6520(6) 0.0783(10) 0.8785(12) 0.196(9) Uani 1 1 d . . . . .
N6 N 0.6450(3) 0.8397(5) 0.5071(6) 0.0502(19) Uani 1 1 d . . . . .
N7 N 0.6590(3) 0.8722(6) 0.4428(7) 0.055(2) Uani 1 1 d . . . . .
N8 N 0.6732(5) 0.9101(8) 0.3845(9) 0.106(4) Uani 1 1 d . . . . .
O1 O 0.52383(18) 0.4220(4) 0.6112(4) 0.0252(11) Uani 1 1 d . . . . .
O2 O 0.55560(18) 0.5723(4) 0.5037(3) 0.0248(11) Uani 1 1 d . . . . .
O3 O 0.6240(2) 0.3539(4) 0.7969(4) 0.0408(14) Uani 1 1 d . . . . .
O4 O 0.6181(2) 0.5358(5) 0.7747(4) 0.0416(14) Uani 1 1 d . . . . .
O5 O 0.6093(2) 0.4579(5) 0.3847(4) 0.0390(13) Uani 1 1 d . . . . .
O6 O 0.6218(2) 0.6391(4) 0.3866(4) 0.0413(14) Uani 1 1 d . . . . .
O7 O 0.5685(2) 0.2391(4) 0.5994(4) 0.0330(11) Uani 1 1 d . . . . .
O8 O 0.53469(19) 0.2588(4) 0.3687(4) 0.0323(12) Uani 1 1 d . . . . .
O9 O 0.65682(19) 0.4177(4) 0.6132(4) 0.0338(13) Uani 1 1 d . . . . .
O10 O 0.5290(2) 0.7534(4) 0.4056(4) 0.0401(13) Uani 1 1 d . . . . .
O11 O 0.4943(2) 0.5746(4) 0.2309(4) 0.0405(14) Uani 1 1 d . . . . .
O12 O 0.4065(2) 0.7367(4) 0.3692(4) 0.0363(12) Uani 1 1 d . . . . .
O13 O 0.5218(2) 0.3685(5) 0.8153(4) 0.0451(14) Uani 1 1 d . . . . .
H13 H 0.522391 0.447012 0.803388 0.054 Uiso 1 1 d R U . . .
O14 O 0.67871(19) 0.6236(5) 0.6058(4) 0.0427(14) Uani 1 1 d . . . . .
H14 H 0.669424 0.554461 0.591231 0.051 Uiso 1 1 d R U . . .
C25 C 0.616(2) -0.027(3) 0.127(4) 0.089(11) Uiso 0.241(15) 1 d D U P . .
H25A H 0.629242 -0.052785 0.078533 0.134 Uiso 0.241(15) 1 calc R U P A 1
H25B H 0.577648 -0.051342 0.106860 0.134 Uiso 0.241(15) 1 calc R U P A 1
H25C H 0.638741 -0.055298 0.195023 0.134 Uiso 0.241(15) 1 calc R U P A 1
C25' C 0.5592(18) -0.051(4) 0.084(4) 0.089(11) Uiso 0.259(15) 1 d D U P A 2
H25D H 0.551456 -0.105733 0.031090 0.134 Uiso 0.259(15) 1 calc R U P A 2
H25E H 0.538206 0.014669 0.053563 0.134 Uiso 0.259(15) 1 calc R U P A 2
H25F H 0.548509 -0.077924 0.136386 0.134 Uiso 0.259(15) 1 calc R U P A 2
O15 O 0.6172(18) 0.089(3) 0.130(3) 0.111(15) Uiso 0.241(15) 1 d D . P A 1
O15' O 0.601(2) 0.031(5) 0.112(4) 0.155(18) Uiso 0.259(15) 1 d D . P A 2
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'
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
O9 Ce1 O2 87.32(17) . .
O9 Ce1 O8 131.81(17) . .
O2 Ce1 O8 131.88(16) . .
O9 Ce1 O7 87.99(18) . .
O2 Ce1 O7 133.78(16) . .
O8 Ce1 O7 81.90(18) . .
O9 Ce1 O1 159.09(17) . 2_656
O2 Ce1 O1 71.92(15) . 2_656
O8 Ce1 O1 67.63(15) . 2_656
O7 Ce1 O1 104.40(16) . 2_656
O9 Ce1 O5 81.46(18) . .
O2 Ce1 O5 78.33(17) . .
O8 Ce1 O5 81.29(18) . .
O7 Ce1 O5 145.83(17) . .
O1 Ce1 O5 96.32(17) 2_656 .
O9 Ce1 O1 97.75(16) . .
O2 Ce1 O1 70.30(15) . .
O8 Ce1 O1 119.26(15) . .
O7 Ce1 O1 64.88(15) . .
O1 Ce1 O1 73.33(18) 2_656 .
O5 Ce1 O1 148.61(17) . .
O9 Ce1 N1 68.03(18) . .
O2 Ce1 N1 148.94(17) . .
O8 Ce1 N1 64.73(17) . .
O7 Ce1 N1 66.42(17) . .
O1 Ce1 N1 132.27(17) 2_656 .
O5 Ce1 N1 79.52(19) . .
O1 Ce1 N1 129.54(17) . .
O9 Ce1 Fe1 165.02(13) . 2_656
O2 Ce1 Fe1 103.88(11) . 2_656
O8 Ce1 Fe1 33.51(11) . 2_656
O7 Ce1 Fe1 91.18(12) . 2_656
O1 Ce1 Fe1 34.29(11) 2_656 2_656
O5 Ce1 Fe1 90.97(13) . 2_656
O1 Ce1 Fe1 95.42(11) . 2_656
N1 Ce1 Fe1 97.98(13) . 2_656
O9 Ce1 Fe1 85.84(13) . .
O2 Ce1 Fe1 101.20(11) . .
O8 Ce1 Fe1 107.49(13) . .
O7 Ce1 Fe1 32.59(12) . .
O1 Ce1 Fe1 95.56(11) 2_656 .
O5 Ce1 Fe1 167.30(13) . .
O1 Ce1 Fe1 33.84(10) . .
N1 Ce1 Fe1 95.72(14) . .
Fe1 Ce1 Fe1 101.39(3) 2_656 .
O9 Ce1 Ce1 135.56(13) . 2_656
O2 Ce1 Ce1 78.92(11) . 2_656
O8 Ce1 Ce1 85.66(11) . 2_656
O7 Ce1 Ce1 72.87(11) . 2_656
O1 Ce1 Ce1 39.20(11) 2_656 2_656
O5 Ce1 Ce1 134.76(13) . 2_656
O1 Ce1 Ce1 37.84(10) . 2_656
N1 Ce1 Ce1 131.93(13) . 2_656
Fe1 Ce1 Ce1 57.774(19) 2_656 2_656
Fe1 Ce1 Ce1 56.545(18) . 2_656
O9 Ce1 Ce2 124.89(13) . .
O2 Ce1 Ce2 38.74(11) . .
O8 Ce1 Ce2 94.46(12) . .
O7 Ce1 Ce2 133.13(11) . .
O1 Ce1 Ce2 35.45(11) 2_656 .
O5 Ce1 Ce2 77.77(13) . .
O1 Ce1 Ce2 77.18(10) . .
N1 Ce1 Ce2 151.27(14) . .
Fe1 Ce1 Ce2 65.195(19) 2_656 .
Fe1 Ce1 Ce2 109.950(19) . .
Ce1 Ce1 Ce2 60.261(9) 2_656 .
O11 Ce2 O1 87.27(18) . 2_656
O11 Ce2 O12 131.93(18) . .
O1 Ce2 O12 131.65(16) 2_656 .
O11 Ce2 O10 88.02(19) . .
O1 Ce2 O10 133.37(17) 2_656 .
O12 Ce2 O10 82.46(18) . .
O11 Ce2 O2 158.73(18) . 2_656
O1 Ce2 O2 71.51(15) 2_656 2_656
O12 Ce2 O2 67.43(15) . 2_656
O10 Ce2 O2 105.30(17) . 2_656
O11 Ce2 O4 80.6(2) . 2_656
O1 Ce2 O4 77.77(17) 2_656 2_656
O12 Ce2 O4 82.10(18) . 2_656
O10 Ce2 O4 146.48(18) . 2_656
O2 Ce2 O4 95.87(17) 2_656 2_656
O11 Ce2 O2 98.56(17) . .
O1 Ce2 O2 70.44(15) 2_656 .
O12 Ce2 O2 118.64(16) . .
O10 Ce2 O2 64.51(16) . .
O2 Ce2 O2 73.42(17) 2_656 .
O4 Ce2 O2 148.19(17) 2_656 .
O11 Ce2 N2 67.7(2) . .
O1 Ce2 N2 148.62(19) 2_656 .
O12 Ce2 N2 65.25(18) . .
O10 Ce2 N2 66.86(19) . .
O2 Ce2 N2 132.65(18) 2_656 .
O4 Ce2 N2 79.7(2) 2_656 .
O2 Ce2 N2 129.76(18) . .
O11 Ce2 Fe2 164.69(14) . 2_656
O1 Ce2 Fe2 103.15(11) 2_656 2_656
O12 Ce2 Fe2 33.45(12) . 2_656
O10 Ce2 Fe2 92.68(14) . 2_656
O2 Ce2 Fe2 34.07(11) 2_656 2_656
O4 Ce2 Fe2 90.58(14) 2_656 2_656
O2 Ce2 Fe2 95.53(11) . 2_656
N2 Ce2 Fe2 98.58(15) . 2_656
O11 Ce2 Fe2 86.83(14) . .
O1 Ce2 Fe2 101.12(11) 2_656 .
O12 Ce2 Fe2 107.15(13) . .
O10 Ce2 Fe2 32.28(13) . .
O2 Ce2 Fe2 95.64(11) 2_656 .
O4 Ce2 Fe2 167.39(14) 2_656 .
O2 Ce2 Fe2 33.58(10) . .
N2 Ce2 Fe2 96.21(15) . .
Fe2 Ce2 Fe2 101.85(3) 2_656 .
O11 Ce2 Ce2 136.40(14) . 2_656
O1 Ce2 Ce2 78.74(11) 2_656 2_656
O12 Ce2 Ce2 85.15(12) . 2_656
O10 Ce2 Ce2 73.32(13) . 2_656
O2 Ce2 Ce2 39.28(11) 2_656 2_656
O4 Ce2 Ce2 134.35(13) 2_656 2_656
O2 Ce2 Ce2 37.85(10) . 2_656
N2 Ce2 Ce2 132.46(15) . 2_656
Fe2 Ce2 Ce2 57.85(2) 2_656 2_656
Fe2 Ce2 Ce2 56.53(2) . 2_656
O11 Ce2 Ce1 84.21(14) . .
O1 Ce2 Ce1 36.69(11) 2_656 .
O12 Ce2 Ce1 143.58(12) . .
O10 Ce2 Ce1 96.69(12) . .
O2 Ce2 Ce1 77.91(11) 2_656 .
O4 Ce2 Ce1 113.19(13) 2_656 .
O2 Ce2 Ce1 35.96(10) . .
N2 Ce2 Ce1 147.17(14) . .
Fe2 Ce2 Ce1 110.86(2) 2_656 .
Fe2 Ce2 Ce1 64.460(19) . .
Ce2 Ce2 Ce1 60.207(9) 2_656 .
O7 Fe1 O8 95.8(2) . 2_656
O7 Fe1 N3 94.1(3) . .
O8 Fe1 N3 94.4(2) 2_656 .
O7 Fe1 O1 79.81(19) . .
O8 Fe1 O1 81.52(19) 2_656 .
N3 Fe1 O1 172.2(3) . .
O7 Fe1 O3 93.2(2) . .
O8 Fe1 O3 169.3(2) 2_656 .
N3 Fe1 O3 90.8(3) . .
O1 Fe1 O3 94.3(2) . .
O7 Fe1 O13 173.8(2) . .
O8 Fe1 O13 84.7(2) 2_656 .
N3 Fe1 O13 92.1(3) . .
O1 Fe1 O13 94.1(2) . .
O3 Fe1 O13 85.7(2) . .
O7 Fe1 Ce1 84.09(14) . 2_656
O8 Fe1 Ce1 39.85(14) 2_656 2_656
N3 Fe1 Ce1 133.2(2) . 2_656
O1 Fe1 Ce1 41.88(13) . 2_656
O3 Fe1 Ce1 135.99(15) . 2_656
O13 Fe1 Ce1 92.40(14) . 2_656
O7 Fe1 Ce1 39.02(13) . .
O8 Fe1 Ce1 98.35(14) 2_656 .
N3 Fe1 Ce1 132.2(2) . .
O1 Fe1 Ce1 42.83(13) . .
O3 Fe1 Ce1 84.97(15) . .
O13 Fe1 Ce1 134.74(16) . .
Ce1 Fe1 Ce1 65.68(2) 2_656 .
O10 Fe2 O12 95.5(2) . 2_656
O10 Fe2 O2 79.69(19) . .
O12 Fe2 O2 81.50(19) 2_656 .
O10 Fe2 N6 95.8(3) . .
O12 Fe2 N6 93.5(2) 2_656 .
O2 Fe2 N6 172.8(3) . .
O10 Fe2 O6 92.7(2) . .
O12 Fe2 O6 170.3(2) 2_656 .
O2 Fe2 O6 95.01(19) . .
N6 Fe2 O6 90.7(3) . .
O10 Fe2 O14 173.4(2) . .
O12 Fe2 O14 85.2(2) 2_656 .
O2 Fe2 O14 94.0(2) . .
N6 Fe2 O14 90.7(3) . .
O6 Fe2 O14 86.0(2) . .
O10 Fe2 Ce2 84.67(15) . 2_656
O12 Fe2 Ce2 39.83(14) 2_656 2_656
O2 Fe2 Ce2 41.79(13) . 2_656
N6 Fe2 Ce2 132.7(2) . 2_656
O6 Fe2 Ce2 136.55(14) . 2_656
O14 Fe2 Ce2 91.83(14) . 2_656
O10 Fe2 Ce2 38.72(14) . .
O12 Fe2 Ce2 97.60(14) 2_656 .
O2 Fe2 Ce2 42.76(13) . .
N6 Fe2 Ce2 133.8(2) . .
O6 Fe2 Ce2 85.65(15) . .
O14 Fe2 Ce2 134.73(15) . .
Ce2 Fe2 Ce2 65.62(2) 2_656 .
O4 C1 O3 124.5(7) . .
O4 C1 C2 117.8(7) . .
O3 C1 C2 117.6(8) . .
C5 C2 C4 107.4(9) . .
C5 C2 C3 112.8(9) . .
C4 C2 C3 109.0(8) . .
C5 C2 C1 108.9(7) . .
C4 C2 C1 107.8(7) . .
C3 C2 C1 110.6(8) . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C2 C5 H5A 109.5 . .
C2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
O5 C6 O6 123.7(7) . .
O5 C6 C7 118.1(7) . .
O6 C6 C7 118.2(7) . .
C10 C7 C6 111.4(8) . .
C10 C7 C9 108.3(7) . .
C6 C7 C9 107.0(7) . .
C10 C7 C8 110.2(7) . .
C6 C7 C8 109.4(7) . .
C9 C7 C8 110.4(8) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O7 C11 C12 110.8(6) . .
O7 C11 H11A 109.5 . .
C12 C11 H11A 109.5 . .
O7 C11 H11B 109.5 . .
C12 C11 H11B 109.5 . .
H11A C11 H11B 108.1 . .
N1 C12 C11 111.6(6) . .
N1 C12 H12A 109.3 . .
C11 C12 H12A 109.3 . .
N1 C12 H12B 109.3 . .
C11 C12 H12B 109.3 . .
H12A C12 H12B 108.0 . .
O9 C13 C14 109.5(6) . .
O9 C13 H13A 109.8 . .
C14 C13 H13A 109.8 . .
O9 C13 H13B 109.8 . .
C14 C13 H13B 109.8 . .
H13A C13 H13B 108.2 . .
N1 C14 C13 109.5(6) . .
N1 C14 H14A 109.8 . .
C13 C14 H14A 109.8 . .
N1 C14 H14B 109.8 . .
C13 C14 H14B 109.8 . .
H14A C14 H14B 108.2 . .
O8 C15 C16 109.5(6) . .
O8 C15 H15A 109.8 . .
C16 C15 H15A 109.8 . .
O8 C15 H15B 109.8 . .
C16 C15 H15B 109.8 . .
H15A C15 H15B 108.2 . .
N1 C16 C15 110.1(6) . .
N1 C16 H16A 109.6 . .
C15 C16 H16A 109.6 . .
N1 C16 H16B 109.6 . .
C15 C16 H16B 109.6 . .
H16A C16 H16B 108.2 . .
O10 C17 C18 107.9(7) . .
O10 C17 H17A 110.1 . .
C18 C17 H17A 110.1 . .
O10 C17 H17B 110.1 . .
C18 C17 H17B 110.1 . .
H17A C17 H17B 108.4 . .
N2 C18 C17 113.3(7) . .
N2 C18 H18A 108.9 . .
C17 C18 H18A 108.9 . .
N2 C18 H18B 108.9 . .
C17 C18 H18B 108.9 . .
H18A C18 H18B 107.7 . .
O11 C19 C20 107.7(7) . .
O11 C19 H19A 110.2 . .
C20 C19 H19A 110.2 . .
O11 C19 H19B 110.2 . .
C20 C19 H19B 110.2 . .
H19A C19 H19B 108.5 . .
N2 C20 C19 110.1(7) . .
N2 C20 H20A 109.6 . .
C19 C20 H20A 109.6 . .
N2 C20 H20B 109.6 . .
C19 C20 H20B 109.6 . .
H20A C20 H20B 108.2 . .
O12 C21 C22 108.3(6) . .
O12 C21 H21A 110.0 . .
C22 C21 H21A 110.0 . .
O12 C21 H21B 110.0 . .
C22 C21 H21B 110.0 . .
H21A C21 H21B 108.4 . .
N2 C22 C21 110.5(7) . .
N2 C22 H22A 109.6 . .
C21 C22 H22A 109.6 . .
N2 C22 H22B 109.6 . .
C21 C22 H22B 109.6 . .
H22A C22 H22B 108.1 . .
O13 C23 H23A 109.5 . .
O13 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
O13 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
O14 C24 H24A 109.5 . .
O14 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
O14 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C16 N1 C14 110.5(6) . .
C16 N1 C12 113.0(6) . .
C14 N1 C12 111.4(6) . .
C16 N1 Ce1 106.2(4) . .
C14 N1 Ce1 104.7(4) . .
C12 N1 Ce1 110.7(4) . .
C20 N2 C22 111.0(7) . .
C20 N2 C18 112.0(7) . .
C22 N2 C18 113.1(7) . .
C20 N2 Ce2 105.3(5) . .
C22 N2 Ce2 105.2(4) . .
C18 N2 Ce2 109.7(5) . .
N4 N3 Fe1 127.5(7) . .
N3 N4 N5 174.6(15) . .
N7 N6 Fe2 127.1(6) . .
N8 N7 N6 175.4(10) . .
Fe1 O1 Ce2 130.1(2) . 2_656
Fe1 O1 Ce1 103.83(19) . 2_656
Ce2 O1 Ce1 107.86(17) 2_656 2_656
Fe1 O1 Ce1 103.34(18) . .
Ce2 O1 Ce1 105.87(17) 2_656 .
Ce1 O1 Ce1 102.96(17) 2_656 .
Fe2 O2 Ce1 129.7(2) . .
Fe2 O2 Ce2 104.14(18) . 2_656
Ce1 O2 Ce2 108.21(18) . 2_656
Fe2 O2 Ce2 103.66(19) . .
Ce1 O2 Ce2 105.30(17) . .
Ce2 O2 Ce2 102.87(16) 2_656 .
C1 O3 Fe1 133.5(5) . .
C1 O4 Ce2 145.1(5) . 2_656
C6 O5 Ce1 145.0(5) . .
C6 O6 Fe2 134.0(5) . .
C11 O7 Fe1 131.1(5) . .
C11 O7 Ce1 120.5(4) . .
Fe1 O7 Ce1 108.4(2) . .
C15 O8 Fe1 124.4(4) . 2_656
C15 O8 Ce1 128.6(4) . .
Fe1 O8 Ce1 106.6(2) 2_656 .
C13 O9 Ce1 126.0(5) . .
C17 O10 Fe2 130.2(5) . .
C17 O10 Ce2 120.6(5) . .
Fe2 O10 Ce2 109.0(2) . .
C19 O11 Ce2 127.3(5) . .
C21 O12 Fe2 124.3(5) . 2_656
C21 O12 Ce2 128.5(5) . .
Fe2 O12 Ce2 106.7(2) 2_656 .
C23 O13 Fe1 126.0(6) . .
C23 O13 H13 105.6 . .
Fe1 O13 H13 105.5 . .
C24 O14 Fe2 125.9(5) . .
C24 O14 H14 108.2 . .
Fe2 O14 H14 99.7 . .
O15' C25 C25' 77(6) . .
O15 C25 H25A 109.5 . .
O15 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
O15 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C25 C25' O15' 33(3) . .
C25 C25' H25D 109.5 . .
O15' C25' H25D 126.4 . .
C25 C25' H25E 109.5 . .
O15' C25' H25E 77.1 . .
H25D C25' H25E 109.5 . .
C25 C25' H25F 109.5 . .
O15' C25' H25F 118.2 . .
H25D C25' H25F 109.5 . .
H25E C25' H25F 109.5 . .
C25 O15' C25' 70(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O9 2.179(5) .
Ce1 O2 2.294(4) .
Ce1 O8 2.301(5) .
Ce1 O7 2.314(5) .
Ce1 O1 2.365(4) 2_656
Ce1 O5 2.397(5) .
Ce1 O1 2.437(4) .
Ce1 N1 2.665(6) .
Ce1 Fe1 3.4406(11) 2_656
Ce1 Fe1 3.4886(11) .
Ce1 Ce1 3.7578(7) 2_656
Ce1 Ce2 3.7683(5) .
Ce2 O11 2.193(5) .
Ce2 O1 2.296(4) 2_656
Ce2 O12 2.306(5) .
Ce2 O10 2.315(5) .
Ce2 O2 2.369(4) 2_656
Ce2 O4 2.376(5) 2_656
Ce2 O2 2.445(4) .
Ce2 N2 2.651(6) .
Ce2 Fe2 3.4473(11) 2_656
Ce2 Fe2 3.4992(11) .
Ce2 Ce2 3.7641(8) 2_656
Fe1 O7 1.980(5) .
Fe1 O8 1.982(5) 2_656
Fe1 N3 1.990(7) .
Fe1 O1 1.996(5) .
Fe1 O3 2.035(5) .
Fe1 O13 2.095(5) .
Fe2 O10 1.976(5) .
Fe2 O12 1.984(5) 2_656
Fe2 O2 1.992(4) .
Fe2 N6 2.015(6) .
Fe2 O6 2.052(5) .
Fe2 O14 2.110(5) .
C1 O4 1.256(9) .
C1 O3 1.263(9) .
C1 C2 1.549(10) .
C2 C5 1.483(13) .
C2 C4 1.509(13) .
C2 C3 1.536(14) .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 O5 1.256(9) .
C6 O6 1.268(9) .
C6 C7 1.501(10) .
C7 C10 1.492(12) .
C7 C9 1.516(12) .
C7 C8 1.516(12) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 O7 1.396(8) .
C11 C12 1.494(10) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 N1 1.494(10) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 O9 1.417(9) .
C13 C14 1.493(11) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 N1 1.475(9) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 O8 1.418(8) .
C15 C16 1.527(10) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 N1 1.475(9) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 O10 1.406(9) .
C17 C18 1.513(13) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 N2 1.501(11) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 O11 1.409(9) .
C19 C20 1.517(12) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 N2 1.470(11) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 O12 1.421(9) .
C21 C22 1.524(12) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 N2 1.493(10) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 O13 1.378(10) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 O14 1.427(8) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
N3 N4 1.149(10) .
N4 N5 1.151(14) .
N6 N7 1.187(9) .
N7 N8 1.140(10) .
O13 H13 0.9700 .
O14 H14 0.8749 .
C25 O15' 0.79(7) .
C25 C25' 1.38(7) .
C25 O15 1.41(3) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C25' O15' 1.42(4) .
C25' H25D 0.9600 .
C25' H25E 0.9600 .
C25' H25F 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C11 H11B N3 0.97 2.59 3.195(11) 120.8 .
C17 H17A N6 0.97 2.64 3.247(12) 120.7 .
C22 H22A O4 0.97 2.63 3.216(11) 118.8 2_656
C22 H22B N5 0.97 2.66 3.558(15) 153.3 2_666
O13 H13 O11 0.97 1.63 2.578(8) 165.0 2_656
O14 H14 O9 0.87 1.75 2.580(7) 157.7 .
C25 H25C N8 0.96 2.49 3.40(6) 158.9 1_545
