#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:28:08 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229101 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/04/7230441.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_7230441
loop_
_publ_author_name
'Du, Xue-Dong'
'Zheng, Weiwei'
'Yi, Xiao-Hong'
'Zhao, Jiong-Peng'
'Wang, Peng'
'Wang, Chong-Chen'
_publ_section_title
;
 General strategy for lanthanide coordination polymers constructed from
 1,1′-ferrocenedicarboxylic acid under hydrothermal conditions
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              2608
_journal_paper_doi               10.1039/C8CE00233A
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C36 H25 Ce Fe2 N2 O8'
_chemical_formula_sum            'C36 H25 Ce Fe2 N2 O8'
_chemical_formula_weight         865.40
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-03-17
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_audit_update_record
;
2018-03-27 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                94.6670(10)
_cell_angle_beta                 109.238(2)
_cell_angle_gamma                117.504(3)
_cell_formula_units_Z            2
_cell_length_a                   11.5732(9)
_cell_length_b                   12.0184(11)
_cell_length_c                   13.6433(12)
_cell_measurement_reflns_used    3981
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.901
_cell_measurement_theta_min      3.105
_cell_volume                     1526.2(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9989
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.571
_diffrn_reflns_theta_min         2.200
_exptl_absorpt_coefficient_mu    2.465
_exptl_absorpt_correction_T_max  0.7906
_exptl_absorpt_correction_T_min  0.4624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       acicular
_exptl_crystal_F_000             858
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.279
_refine_diff_density_min         -1.080
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0443
_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)+(0.0570P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1096
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5673
_reflns_number_total             7232
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce00233a2.cif
_cod_data_source_block           151016e
_cod_depositor_comments
'Adding full bibliography for 7230440--7230465.cif.'
_cod_database_code               7230441
_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.
;
_shelx_estimated_absorpt_t_max   0.791
_shelx_estimated_absorpt_t_min   0.462
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4A), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26), C27(H27), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
2.b Tetrahedral OH refined with riding coordinates:
 O4(H4)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Ce1 Ce 0.80083(2) 0.35907(2) 0.38373(2) 0.02283(8) Uani 1 1 d .
Fe1 Fe 0.84906(7) 0.76015(6) 0.25119(5) 0.02723(15) Uani 1 1 d .
Fe2 Fe 0.22635(7) 0.34421(7) 0.24935(6) 0.03037(16) Uani 1 1 d .
O1 O 0.9502(3) 0.5936(3) 0.4474(2) 0.0307(7) Uani 1 1 d .
O2 O 1.1333(3) 0.7939(3) 0.5273(3) 0.0361(8) Uani 1 1 d .
O4 O 0.5789(4) 0.4059(4) 0.0898(3) 0.0463(9) Uani 1 1 d .
H4 H 0.5422 0.3337 0.1001 0.069 Uiso 1 1 calc R
O3 O 0.7742(4) 0.4247(3) 0.2104(3) 0.0352(8) Uani 1 1 d .
O5 O 0.5775(3) 0.3693(3) 0.3176(3) 0.0378(8) Uani 1 1 d .
O6 O 0.4287(4) 0.2338(4) 0.1513(3) 0.0440(9) Uani 1 1 d .
O7 O 0.0009(3) 0.4051(3) 0.3363(2) 0.0329(7) Uani 1 1 d .
O8 O 0.2098(3) 0.5830(3) 0.4464(3) 0.0366(8) Uani 1 1 d .
N1 N 0.6809(4) 0.1377(4) 0.2307(3) 0.0321(9) Uani 1 1 d .
N2 N 0.5654(4) 0.1412(4) 0.3743(3) 0.0322(9) Uani 1 1 d .
C1 C 1.0048(5) 0.7151(4) 0.4638(3) 0.0260(9) Uani 1 1 d .
C2 C 0.9156(5) 0.7669(4) 0.4099(3) 0.0271(9) Uani 1 1 d .
C3 C 0.7634(5) 0.6956(5) 0.3576(4) 0.0309(10) Uani 1 1 d .
H3 H 0.7033 0.6087 0.3524 0.037 Uiso 1 1 calc R
C4 C 0.7197(5) 0.7789(5) 0.3152(4) 0.0382(12) Uani 1 1 d .
H4A H 0.6256 0.7571 0.2775 0.046 Uiso 1 1 calc R
C5 C 0.8436(5) 0.9015(5) 0.3399(4) 0.0357(11) Uani 1 1 d .
H5 H 0.8449 0.9746 0.3211 0.043 Uiso 1 1 calc R
C6 C 0.9639(5) 0.8950(4) 0.3975(4) 0.0320(10) Uani 1 1 d .
H6 H 1.0588 0.9625 0.4231 0.038 Uiso 1 1 calc R
C7 C 0.7134(5) 0.4700(5) 0.1494(4) 0.0293(10) Uani 1 1 d .
C8 C 0.7924(5) 0.6013(4) 0.1400(3) 0.0280(9) Uani 1 1 d .
C9 C 0.7337(5) 0.6735(5) 0.0902(4) 0.0351(11) Uani 1 1 d .
H9 H 0.6368 0.6428 0.0525 0.042 Uiso 1 1 calc R
C10 C 0.8468(6) 0.7988(5) 0.1075(4) 0.0393(12) Uani 1 1 d .
H10 H 0.8380 0.8655 0.0827 0.047 Uiso 1 1 calc R
C11 C 0.9770(6) 0.8068(5) 0.1692(4) 0.0385(12) Uani 1 1 d .
H11 H 1.0686 0.8792 0.1920 0.046 Uiso 1 1 calc R
C12 C 0.9422(5) 0.6850(5) 0.1897(4) 0.0332(10) Uani 1 1 d .
H12 H 1.0074 0.6634 0.2294 0.040 Uiso 1 1 calc R
C13 C 0.4554(5) 0.2869(5) 0.2472(4) 0.0342(11) Uani 1 1 d .
C14 C 0.3298(5) 0.2468(5) 0.2716(4) 0.0354(11) Uani 1 1 d .
C15 C 0.1857(6) 0.1620(5) 0.1967(5) 0.0422(13) Uani 1 1 d .
H15 H 0.1543 0.1175 0.1255 0.051 Uiso 1 1 calc R
C16 C 0.0986(6) 0.1574(6) 0.2500(6) 0.0519(16) Uani 1 1 d .
H16 H -0.0009 0.1087 0.2199 0.062 Uiso 1 1 calc R
C17 C 0.1867(7) 0.2380(7) 0.3554(6) 0.0581(17) Uani 1 1 d .
H17 H 0.1558 0.2528 0.4072 0.070 Uiso 1 1 calc R
C18 C 0.3307(6) 0.2933(6) 0.3704(5) 0.0467(14) Uani 1 1 d .
H18 H 0.4113 0.3499 0.4337 0.056 Uiso 1 1 calc R
C19 C 0.1269(5) 0.4915(5) 0.3600(4) 0.0298(10) Uani 1 1 d .
C20 C 0.1850(5) 0.4859(5) 0.2788(4) 0.0298(10) Uani 1 1 d .
C21 C 0.3310(5) 0.5421(5) 0.2968(4) 0.0356(11) Uani 1 1 d .
H21 H 0.4101 0.5965 0.3615 0.043 Uiso 1 1 calc R
C22 C 0.3340(6) 0.5001(5) 0.1981(5) 0.0437(13) Uani 1 1 d .
H22 H 0.4161 0.5220 0.1871 0.052 Uiso 1 1 calc R
C23 C 0.1936(6) 0.4206(6) 0.1203(4) 0.0442(13) Uani 1 1 d .
H23 H 0.1662 0.3806 0.0487 0.053 Uiso 1 1 calc R
C24 C 0.1011(5) 0.4111(5) 0.1688(4) 0.0342(11) Uani 1 1 d .
H24 H 0.0016 0.3639 0.1348 0.041 Uiso 1 1 calc R
C25 C 0.7369(6) 0.1354(5) 0.1619(4) 0.0384(11) Uani 1 1 d .
H25 H 0.8161 0.2125 0.1673 0.046 Uiso 1 1 calc R
C26 C 0.6848(7) 0.0239(6) 0.0811(4) 0.0518(15) Uani 1 1 d .
H26 H 0.7277 0.0267 0.0338 0.062 Uiso 1 1 calc R
C27 C 0.5696(7) -0.0887(6) 0.0737(5) 0.0561(16) Uani 1 1 d .
H27 H 0.5334 -0.1647 0.0212 0.067 Uiso 1 1 calc R
C28 C 0.5052(6) -0.0909(5) 0.1447(4) 0.0446(13) Uani 1 1 d .
C29 C 0.5661(5) 0.0256(5) 0.2235(4) 0.0339(11) Uani 1 1 d .
C30 C 0.5031(5) 0.0294(5) 0.2979(4) 0.0357(11) Uani 1 1 d .
C31 C 0.3803(5) -0.0859(5) 0.2891(5) 0.0445(14) Uani 1 1 d .
C32 C 0.3200(6) -0.0786(6) 0.3608(5) 0.0522(16) Uani 1 1 d .
H32 H 0.2384 -0.1520 0.3572 0.063 Uiso 1 1 calc R
C33 C 0.3808(6) 0.0361(6) 0.4359(5) 0.0498(15) Uani 1 1 d .
H33 H 0.3407 0.0428 0.4834 0.060 Uiso 1 1 calc R
C34 C 0.5046(5) 0.1435(5) 0.4406(4) 0.0400(12) Uani 1 1 d .
H34 H 0.5467 0.2212 0.4932 0.048 Uiso 1 1 calc R
C35 C 0.3812(7) -0.2042(6) 0.1394(6) 0.0625(18) Uani 1 1 d .
H35 H 0.3407 -0.2817 0.0871 0.075 Uiso 1 1 calc R
C36 C 0.3223(7) -0.2016(6) 0.2074(6) 0.0621(18) Uani 1 1 d .
H36 H 0.2411 -0.2773 0.2014 0.074 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'
Ce Ce -0.2486 2.6331 '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'
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'
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 Ce1 34.47(6) 2_766 2_766
O1 Ce1 Ce1 41.13(8) . 2_766
O1 Ce1 O1 75.61(11) . 2_766
O1 Ce1 O2 123.59(10) . 2_766
O1 Ce1 O3 77.36(10) . .
O1 Ce1 O5 91.78(11) . .
O1 Ce1 O7 76.63(11) . 1_655
O1 Ce1 O8 75.08(11) . 2_666
O1 Ce1 N1 149.22(12) . .
O1 Ce1 N2 146.92(12) . .
O1 Ce1 C1 100.04(12) . 2_766
O1 Ce1 C1 24.43(10) 2_766 2_766
O2 Ce1 Ce1 82.56(7) 2_766 2_766
O2 Ce1 O1 48.18(10) 2_766 2_766
O2 Ce1 N1 72.14(11) 2_766 .
O2 Ce1 N2 68.42(11) 2_766 .
O2 Ce1 C1 23.91(11) 2_766 2_766
O3 Ce1 Ce1 107.28(8) . 2_766
O3 Ce1 O1 128.72(10) . 2_766
O3 Ce1 O2 138.50(11) . 2_766
O3 Ce1 N1 75.17(12) . .
O3 Ce1 N2 115.29(11) . .
O3 Ce1 C1 136.92(11) . 2_766
O5 Ce1 Ce1 127.52(8) . 2_766
O5 Ce1 O1 150.47(10) . 2_766
O5 Ce1 O2 133.78(11) . 2_766
O5 Ce1 O3 71.92(11) . .
O5 Ce1 N1 92.70(12) . .
O5 Ce1 N2 66.21(11) . .
O5 Ce1 C1 150.53(11) . 2_766
O7 Ce1 Ce1 64.71(7) 1_655 2_766
O7 Ce1 O1 64.53(10) 1_655 2_766
O7 Ce1 O2 82.41(11) 1_655 2_766
O7 Ce1 O3 67.28(11) 1_655 .
O7 Ce1 O5 139.07(11) 1_655 .
O7 Ce1 N1 80.15(11) 1_655 .
O7 Ce1 N2 136.17(12) 1_655 .
O7 Ce1 C1 70.30(11) 1_655 2_766
O8 Ce1 Ce1 68.61(8) 2_666 2_766
O8 Ce1 O1 71.61(10) 2_666 2_766
O8 Ce1 O2 82.24(12) 2_666 2_766
O8 Ce1 O3 139.18(12) 2_666 .
O8 Ce1 O5 79.42(12) 2_666 .
O8 Ce1 O7 132.25(11) 2_666 1_655
O8 Ce1 N1 135.63(12) 2_666 .
O8 Ce1 N2 76.70(11) 2_666 .
O8 Ce1 C1 77.74(12) 2_666 2_766
N1 Ce1 Ce1 139.05(8) . 2_766
N1 Ce1 O1 111.89(11) . 2_766
N1 Ce1 N2 60.50(12) . .
N1 Ce1 C1 90.74(12) . 2_766
N2 Ce1 Ce1 137.26(8) . 2_766
N2 Ce1 O1 111.14(10) . 2_766
N2 Ce1 C1 90.45(12) . 2_766
C1 Ce1 Ce1 58.91(9) 2_766 2_766
C2 Fe1 C3 41.11(17) . .
C2 Fe1 C4 68.32(19) . .
C2 Fe1 C5 68.16(19) . .
C2 Fe1 C6 41.07(18) . .
C2 Fe1 C9 155.8(2) . .
C2 Fe1 C10 162.1(2) . .
C2 Fe1 C11 124.6(2) . .
C3 Fe1 C4 40.17(19) . .
C3 Fe1 C5 67.9(2) . .
C3 Fe1 C6 68.75(19) . .
C3 Fe1 C10 155.8(2) . .
C3 Fe1 C11 162.2(2) . .
C5 Fe1 C4 40.4(2) . .
C5 Fe1 C10 108.9(2) . .
C5 Fe1 C11 121.1(2) . .
C6 Fe1 C4 68.1(2) . .
C6 Fe1 C5 40.16(19) . .
C6 Fe1 C10 125.4(2) . .
C6 Fe1 C11 107.3(2) . .
C8 Fe1 C2 119.90(18) . .
C8 Fe1 C3 107.48(19) . .
C8 Fe1 C4 125.7(2) . .
C8 Fe1 C5 163.0(2) . .
C8 Fe1 C6 155.23(19) . .
C8 Fe1 C9 41.01(19) . .
C8 Fe1 C10 68.16(19) . .
C8 Fe1 C11 68.4(2) . .
C9 Fe1 C3 120.9(2) . .
C9 Fe1 C4 108.6(2) . .
C9 Fe1 C5 126.0(2) . .
C9 Fe1 C6 162.1(2) . .
C9 Fe1 C10 40.1(2) . .
C9 Fe1 C11 68.2(2) . .
C10 Fe1 C4 121.7(2) . .
C11 Fe1 C4 156.1(2) . .
C11 Fe1 C10 40.5(2) . .
C12 Fe1 C2 106.68(19) . .
C12 Fe1 C3 125.1(2) . .
C12 Fe1 C4 162.4(2) . .
C12 Fe1 C5 155.2(2) . .
C12 Fe1 C6 120.0(2) . .
C12 Fe1 C8 40.82(18) . .
C12 Fe1 C9 68.63(19) . .
C12 Fe1 C10 68.2(2) . .
C12 Fe1 C11 40.5(2) . .
C14 Fe2 C15 41.1(2) . .
C14 Fe2 C16 68.4(2) . .
C14 Fe2 C17 68.6(2) . .
C14 Fe2 C18 41.1(2) . .
C14 Fe2 C20 158.7(2) . .
C14 Fe2 C21 122.3(2) . .
C14 Fe2 C22 107.6(2) . .
C14 Fe2 C23 122.8(2) . .
C14 Fe2 C24 158.5(2) . .
C15 Fe2 C16 40.5(2) . .
C15 Fe2 C17 68.2(3) . .
C15 Fe2 C21 159.95(19) . .
C15 Fe2 C22 124.5(2) . .
C15 Fe2 C23 109.3(2) . .
C15 Fe2 C24 123.1(2) . .
C16 Fe2 C22 161.3(3) . .
C16 Fe2 C23 125.9(3) . .
C17 Fe2 C16 40.0(3) . .
C17 Fe2 C22 157.3(3) . .
C17 Fe2 C23 160.9(3) . .
C18 Fe2 C15 68.9(2) . .
C18 Fe2 C16 68.1(3) . .
C18 Fe2 C17 40.7(2) . .
C18 Fe2 C21 105.7(2) . .
C18 Fe2 C22 121.7(2) . .
C18 Fe2 C23 157.7(2) . .
C18 Fe2 C24 159.6(2) . .
C20 Fe2 C15 158.1(2) . .
C20 Fe2 C16 122.0(2) . .
C20 Fe2 C17 106.5(2) . .
C20 Fe2 C18 121.8(2) . .
C20 Fe2 C21 41.13(18) . .
C20 Fe2 C22 68.52(19) . .
C20 Fe2 C23 68.42(19) . .
C20 Fe2 C24 41.09(18) . .
C21 Fe2 C16 157.1(2) . .
C21 Fe2 C17 121.1(3) . .
C21 Fe2 C22 40.66(19) . .
C21 Fe2 C23 68.0(2) . .
C21 Fe2 C24 68.6(2) . .
C22 Fe2 C23 39.8(2) . .
C24 Fe2 C16 109.1(2) . .
C24 Fe2 C17 124.2(2) . .
C24 Fe2 C22 67.5(2) . .
C24 Fe2 C23 40.1(2) . .
Ce1 O1 Ce1 104.39(11) . 2_766
C1 O1 Ce1 88.7(3) . 2_766
C1 O1 Ce1 166.9(3) . .
C1 O2 Ce1 100.8(3) . 2_766
C7 O4 H4 109.5 . .
C7 O3 Ce1 142.5(3) . .
C13 O5 Ce1 129.6(3) . .
C19 O7 Ce1 141.2(3) . 1_455
C19 O8 Ce1 135.3(3) . 2_666
C25 N1 Ce1 119.4(3) . .
C25 N1 C29 118.3(4) . .
C29 N1 Ce1 122.3(3) . .
C30 N2 Ce1 120.5(3) . .
C34 N2 Ce1 121.6(3) . .
C34 N2 C30 117.8(4) . .
O1 C1 Ce1 66.9(2) . 2_766
O1 C1 C2 119.5(4) . .
O2 C1 Ce1 55.3(2) . 2_766
O2 C1 O1 121.5(4) . .
O2 C1 C2 118.9(4) . .
C2 C1 Ce1 168.6(3) . 2_766
C1 C2 Fe1 124.9(3) . .
C3 C2 Fe1 69.5(2) . .
C3 C2 C1 125.8(4) . .
C6 C2 Fe1 69.6(3) . .
C6 C2 C1 127.0(4) . .
C6 C2 C3 107.2(4) . .
Fe1 C3 H3 125.6 . .
C2 C3 Fe1 69.4(2) . .
C2 C3 H3 125.9 . .
C4 C3 Fe1 70.7(3) . .
C4 C3 C2 108.3(4) . .
C4 C3 H3 125.9 . .
Fe1 C4 H4A 126.8 . .
C3 C4 Fe1 69.1(3) . .
C3 C4 H4A 126.0 . .
C3 C4 C5 107.9(4) . .
C5 C4 Fe1 69.6(3) . .
C5 C4 H4A 126.0 . .
Fe1 C5 H5 126.6 . .
C4 C5 Fe1 70.0(3) . .
C4 C5 H5 125.7 . .
C6 C5 Fe1 69.3(3) . .
C6 C5 C4 108.7(4) . .
C6 C5 H5 125.7 . .
Fe1 C6 H6 125.7 . .
C2 C6 Fe1 69.4(2) . .
C2 C6 H6 126.0 . .
C5 C6 Fe1 70.5(3) . .
C5 C6 C2 107.9(4) . .
C5 C6 H6 126.0 . .
O4 C7 C8 115.4(4) . .
O3 C7 O4 123.1(5) . .
O3 C7 C8 121.5(4) . .
C7 C8 Fe1 121.2(3) . .
C9 C8 Fe1 69.6(3) . .
C9 C8 C7 126.8(4) . .
C12 C8 Fe1 69.2(3) . .
C12 C8 C7 125.5(4) . .
C12 C8 C9 107.4(4) . .
Fe1 C9 H9 125.6 . .
C8 C9 Fe1 69.4(3) . .
C8 C9 H9 125.9 . .
C10 C9 Fe1 70.7(3) . .
C10 C9 C8 108.2(4) . .
C10 C9 H9 125.9 . .
Fe1 C10 H10 126.9 . .
C9 C10 Fe1 69.2(3) . .
C9 C10 H10 125.8 . .
C9 C10 C11 108.4(5) . .
C11 C10 Fe1 69.7(3) . .
C11 C10 H10 125.8 . .
Fe1 C11 H11 127.0 . .
C10 C11 Fe1 69.8(3) . .
C10 C11 H11 126.3 . .
C12 C11 Fe1 68.5(3) . .
C12 C11 C10 107.4(5) . .
C12 C11 H11 126.3 . .
Fe1 C12 H12 125.0 . .
C8 C12 Fe1 70.0(3) . .
C8 C12 H12 125.7 . .
C11 C12 Fe1 70.9(3) . .
C11 C12 C8 108.7(4) . .
C11 C12 H12 125.7 . .
O5 C13 O6 124.7(4) . .
O5 C13 C14 120.0(5) . .
O6 C13 C14 115.3(4) . .
C13 C14 Fe2 121.6(4) . .
C15 C14 Fe2 70.3(3) . .
C15 C14 C13 125.3(5) . .
C18 C14 Fe2 70.3(3) . .
C18 C14 C13 126.2(5) . .
C18 C14 C15 108.3(4) . .
Fe2 C15 H15 126.3 . .
C14 C15 Fe2 68.5(3) . .
C14 C15 H15 126.3 . .
C16 C15 Fe2 70.4(3) . .
C16 C15 C14 107.4(5) . .
C16 C15 H15 126.3 . .
Fe2 C16 H16 127.1 . .
C15 C16 Fe2 69.1(3) . .
C15 C16 H16 125.7 . .
C17 C16 Fe2 69.6(3) . .
C17 C16 C15 108.5(5) . .
C17 C16 H16 125.7 . .
Fe2 C17 H17 126.2 . .
C16 C17 Fe2 70.4(3) . .
C16 C17 H17 125.7 . .
C16 C17 C18 108.6(5) . .
C18 C17 Fe2 69.3(3) . .
C18 C17 H17 125.7 . .
Fe2 C18 H18 126.5 . .
C14 C18 Fe2 68.7(3) . .
C14 C18 H18 126.4 . .
C17 C18 Fe2 70.0(3) . .
C17 C18 C14 107.3(5) . .
C17 C18 H18 126.4 . .
O7 C19 O8 126.2(4) . .
O7 C19 C20 116.8(4) . .
O8 C19 C20 117.0(4) . .
C19 C20 Fe2 120.8(3) . .
C21 C20 Fe2 70.0(3) . .
C21 C20 C19 127.6(4) . .
C24 C20 Fe2 70.1(3) . .
C24 C20 C19 124.9(4) . .
C24 C20 C21 107.3(4) . .
Fe2 C21 H21 126.1 . .
C20 C21 Fe2 68.9(3) . .
C20 C21 H21 126.3 . .
C22 C21 Fe2 70.3(3) . .
C22 C21 C20 107.4(4) . .
C22 C21 H21 126.3 . .
Fe2 C22 H22 126.4 . .
C21 C22 Fe2 69.0(3) . .
C21 C22 H22 125.6 . .
C23 C22 Fe2 70.5(3) . .
C23 C22 C21 108.8(4) . .
C23 C22 H22 125.6 . .
Fe2 C23 H23 127.0 . .
C22 C23 Fe2 69.7(3) . .
C22 C23 H23 125.9 . .
C22 C23 C24 108.2(4) . .
C24 C23 Fe2 69.0(3) . .
C24 C23 H23 125.9 . .
Fe2 C24 H24 126.1 . .
C20 C24 Fe2 68.8(3) . .
C20 C24 H24 125.8 . .
C23 C24 Fe2 70.9(3) . .
C23 C24 C20 108.4(4) . .
C23 C24 H24 125.8 . .
N1 C25 H25 118.1 . .
N1 C25 C26 123.8(5) . .
C26 C25 H25 118.1 . .
C25 C26 H26 121.0 . .
C27 C26 C25 118.1(6) . .
C27 C26 H26 121.0 . .
C26 C27 H27 119.9 . .
C26 C27 C28 120.2(5) . .
C28 C27 H27 119.9 . .
C27 C28 C35 123.4(6) . .
C29 C28 C27 117.4(5) . .
C29 C28 C35 119.2(6) . .
N1 C29 C28 122.2(5) . .
N1 C29 C30 118.0(4) . .
C28 C29 C30 119.8(5) . .
N2 C30 C29 118.7(4) . .
N2 C30 C31 122.6(5) . .
C31 C30 C29 118.7(5) . .
C30 C31 C36 119.3(6) . .
C32 C31 C30 117.4(5) . .
C32 C31 C36 123.3(5) . .
C31 C32 H32 120.1 . .
C33 C32 C31 119.7(5) . .
C33 C32 H32 120.1 . .
C32 C33 H33 120.7 . .
C32 C33 C34 118.7(5) . .
C34 C33 H33 120.7 . .
N2 C34 C33 123.6(5) . .
N2 C34 H34 118.2 . .
C33 C34 H34 118.2 . .
C28 C35 H35 119.3 . .
C36 C35 C28 121.5(6) . .
C36 C35 H35 119.3 . .
C31 C36 H36 119.2 . .
C35 C36 C31 121.5(6) . .
C35 C36 H36 119.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 Ce1 4.1210(6) 2_766
Ce1 O1 2.799(3) 2_766
Ce1 O1 2.408(3) .
Ce1 O2 2.546(3) 2_766
Ce1 O3 2.521(3) .
Ce1 O5 2.507(3) .
Ce1 O7 2.439(3) 1_655
Ce1 O8 2.425(3) 2_666
Ce1 N1 2.672(4) .
Ce1 N2 2.725(4) .
Ce1 C1 3.042(4) 2_766
Fe1 C2 2.025(4) .
Fe1 C3 2.028(4) .
Fe1 C4 2.049(5) .
Fe1 C5 2.043(5) .
Fe1 C6 2.028(4) .
Fe1 C8 2.023(4) .
Fe1 C9 2.026(5) .
Fe1 C10 2.046(5) .
Fe1 C11 2.045(5) .
Fe1 C12 2.014(5) .
Fe2 C14 2.002(5) .
Fe2 C15 2.026(5) .
Fe2 C16 2.043(5) .
Fe2 C17 2.032(6) .
Fe2 C18 2.023(6) .
Fe2 C20 2.014(5) .
Fe2 C21 2.028(5) .
Fe2 C22 2.045(5) .
Fe2 C23 2.056(6) .
Fe2 C24 2.031(5) .
O1 Ce1 2.799(3) 2_766
O1 C1 1.259(5) .
O2 Ce1 2.546(3) 2_766
O2 C1 1.255(5) .
O4 H4 0.8200 .
O4 C7 1.278(5) .
O3 C7 1.235(6) .
O5 C13 1.248(6) .
O6 C13 1.276(6) .
O7 Ce1 2.439(3) 1_455
O7 C19 1.243(5) .
O8 Ce1 2.425(3) 2_666
O8 C19 1.260(5) .
N1 C25 1.310(6) .
N1 C29 1.352(6) .
N2 C30 1.340(6) .
N2 C34 1.321(6) .
C1 Ce1 3.042(4) 2_766
C1 C2 1.470(6) .
C2 C3 1.423(6) .
C2 C6 1.422(6) .
C3 H3 0.9300 .
C3 C4 1.400(7) .
C4 H4A 0.9300 .
C4 C5 1.411(7) .
C5 H5 0.9300 .
C5 C6 1.398(7) .
C6 H6 0.9300 .
C7 C8 1.457(6) .
C8 C9 1.418(7) .
C8 C12 1.408(6) .
C9 H9 0.9300 .
C9 C10 1.397(7) .
C10 H10 0.9300 .
C10 C11 1.416(7) .
C11 H11 0.9300 .
C11 C12 1.406(7) .
C12 H12 0.9300 .
C13 C14 1.468(7) .
C14 C15 1.414(7) .
C14 C18 1.412(7) .
C15 H15 0.9300 .
C15 C16 1.409(7) .
C16 H16 0.9300 .
C16 C17 1.393(9) .
C17 H17 0.9300 .
C17 C18 1.411(8) .
C18 H18 0.9300 .
C19 C20 1.485(6) .
C20 C21 1.420(6) .
C20 C24 1.420(6) .
C21 H21 0.9300 .
C21 C22 1.415(7) .
C22 H22 0.9300 .
C22 C23 1.395(8) .
C23 H23 0.9300 .
C23 C24 1.402(7) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C25 C26 1.396(7) .
C26 H26 0.9300 .
C26 C27 1.357(9) .
C27 H27 0.9300 .
C27 C28 1.399(9) .
C28 C29 1.399(7) .
C28 C35 1.425(8) .
C29 C30 1.441(7) .
C30 C31 1.413(7) .
C31 C32 1.394(8) .
C31 C36 1.422(9) .
C32 H32 0.9300 .
C32 C33 1.358(9) .
C33 H33 0.9300 .
C33 C34 1.394(7) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C35 C36 1.325(9) .
C36 H36 0.9300 .
