#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:28:08 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229101 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/04/7230440.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_7230440
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 Fe2 La N2 O8'
_chemical_formula_sum            'C36 H25 Fe2 La N2 O8'
_chemical_formula_weight         864.19
_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                94.4270(10)
_cell_angle_beta                 109.263(2)
_cell_angle_gamma                117.662(3)
_cell_formula_units_Z            2
_cell_length_a                   11.6901(9)
_cell_length_b                   12.0958(11)
_cell_length_c                   13.7122(12)
_cell_measurement_reflns_used    2654
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.632
_cell_measurement_theta_min      2.381
_cell_volume                     1558.4(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 0.968
_diffrn_measured_fraction_theta_max 0.938
_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  0.0501
_diffrn_reflns_av_unetI/netI     0.0966
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9999
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.321
_diffrn_reflns_theta_min         2.380
_exptl_absorpt_coefficient_mu    2.324
_exptl_absorpt_correction_T_max  0.7679
_exptl_absorpt_correction_T_min  0.4801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       acicular
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         5.204
_refine_diff_density_min         -2.116
_refine_diff_density_rms         0.314
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7299
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1063
_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
'w=1/[σ²(Fo²)+(0.1660P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2352
_refine_ls_wR_factor_ref         0.2527
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5212
_reflns_number_total             7299
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce00233a2.cif
_cod_data_source_block           151204b
_cod_depositor_comments
'Adding full bibliography for 7230440--7230465.cif.'
_cod_database_code               7230440
_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   0.768
_shelx_estimated_absorpt_t_min   0.480
_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
La1 La 0.19958(5) 0.64140(5) 0.61654(4) 0.02561(19) Uani 1 1 d .
Fe1 Fe 0.15040(13) 0.23895(12) 0.74864(10) 0.0295(3) Uani 1 1 d .
Fe2 Fe 0.77320(14) 0.65584(13) 0.75043(12) 0.0323(3) Uani 1 1 d .
O1 O 0.0476(7) 0.4049(6) 0.5511(5) 0.0329(14) Uani 1 1 d .
O2 O -0.1339(7) 0.2050(7) 0.4734(6) 0.0398(17) Uani 1 1 d .
O3 O 0.2259(7) 0.5749(7) 0.7906(6) 0.0379(16) Uani 1 1 d .
O4 O 0.4215(7) 0.5916(8) 0.9103(7) 0.050(2) Uani 1 1 d .
H4 H 0.4612 0.6553 0.8900 0.075 Uiso 1 1 calc R
O5 O 0.4240(7) 0.6311(7) 0.6822(6) 0.0444(18) Uani 1 1 d .
O6 O 0.5716(8) 0.7654(7) 0.8483(7) 0.0476(19) Uani 1 1 d .
O7 O 0.9977(7) 0.5939(7) 0.6639(6) 0.0374(16) Uani 1 1 d .
O8 O 0.7898(7) 0.4162(7) 0.5549(6) 0.0394(16) Uani 1 1 d .
N1 N 0.4340(8) 0.8632(8) 0.6260(6) 0.0313(17) Uani 1 1 d .
N2 N 0.3208(9) 0.8642(8) 0.7716(7) 0.0378(19) Uani 1 1 d .
C1 C -0.0051(10) 0.2823(9) 0.5361(7) 0.0281(18) Uani 1 1 d .
C2 C 0.0852(10) 0.2332(9) 0.5904(8) 0.0310(19) Uani 1 1 d .
C3 C 0.0370(11) 0.1044(9) 0.6039(8) 0.036(2) Uani 1 1 d .
H3 H -0.0571 0.0375 0.5790 0.043 Uiso 1 1 calc R
C4 C 0.1559(11) 0.0973(10) 0.6608(9) 0.039(2) Uani 1 1 d .
H4A H 0.1544 0.0246 0.6796 0.047 Uiso 1 1 calc R
C5 C 0.2788(11) 0.2195(10) 0.6848(8) 0.038(2) Uani 1 1 d .
H5 H 0.3718 0.2407 0.7224 0.046 Uiso 1 1 calc R
C6 C 0.2365(10) 0.3050(10) 0.6418(8) 0.034(2) Uani 1 1 d .
H6 H 0.2964 0.3913 0.6465 0.041 Uiso 1 1 calc R
C7 C 0.2879(10) 0.5280(9) 0.8504(7) 0.031(2) Uani 1 1 d .
C8 C 0.2087(10) 0.3976(9) 0.8606(7) 0.0302(19) Uani 1 1 d .
C9 C 0.0580(10) 0.3154(10) 0.8109(9) 0.038(2) Uani 1 1 d .
H9 H -0.0063 0.3379 0.7728 0.046 Uiso 1 1 calc R
C10 C 0.0242(12) 0.1925(11) 0.8306(10) 0.046(3) Uani 1 1 d .
H10 H -0.0665 0.1197 0.8067 0.056 Uiso 1 1 calc R
C11 C 0.1514(12) 0.2003(11) 0.8922(8) 0.041(2) Uani 1 1 d .
H11 H 0.1592 0.1339 0.9175 0.050 Uiso 1 1 calc R
C12 C 0.2664(11) 0.3261(10) 0.9097(7) 0.034(2) Uani 1 1 d .
H12 H 0.3623 0.3560 0.9467 0.041 Uiso 1 1 calc R
C13 C 0.5459(10) 0.7134(9) 0.7533(9) 0.034(2) Uani 1 1 d .
C14 C 0.6698(10) 0.7533(10) 0.7286(9) 0.037(2) Uani 1 1 d .
C15 C 0.6711(13) 0.7080(13) 0.6297(11) 0.052(3) Uani 1 1 d .
H15 H 0.5919 0.6515 0.5667 0.062 Uiso 1 1 calc R
C16 C 0.8141(14) 0.7646(14) 0.6449(12) 0.059(3) Uani 1 1 d .
H16 H 0.8446 0.7513 0.5928 0.071 Uiso 1 1 calc R
C17 C 0.9028(13) 0.8435(12) 0.7502(12) 0.055(3) Uani 1 1 d .
H17 H 1.0015 0.8907 0.7803 0.065 Uiso 1 1 calc R
C18 C 0.8153(11) 0.8386(10) 0.8028(10) 0.044(2) Uani 1 1 d .
H18 H 0.8468 0.8832 0.8735 0.052 Uiso 1 1 calc R
C19 C 0.8724(9) 0.5091(10) 0.6417(8) 0.034(2) Uani 1 1 d .
C20 C 0.8140(10) 0.5145(9) 0.7217(8) 0.032(2) Uani 1 1 d .
C21 C 0.8969(11) 0.5888(10) 0.8319(9) 0.041(2) Uani 1 1 d .
H21 H 0.9955 0.6355 0.8662 0.049 Uiso 1 1 calc R
C22 C 0.8053(13) 0.5795(12) 0.8793(9) 0.049(3) Uani 1 1 d .
H22 H 0.8319 0.6186 0.9504 0.058 Uiso 1 1 calc R
C23 C 0.6640(13) 0.4997(11) 0.7995(11) 0.049(3) Uani 1 1 d .
H23 H 0.5820 0.4784 0.8095 0.059 Uiso 1 1 calc R
C24 C 0.6691(10) 0.4579(10) 0.7019(9) 0.037(2) Uani 1 1 d .
H24 H 0.5917 0.4035 0.6372 0.044 Uiso 1 1 calc R
C25 C 0.4974(10) 0.8590(11) 0.5619(9) 0.039(2) Uani 1 1 d .
H25 H 0.4592 0.7806 0.5126 0.047 Uiso 1 1 calc R
C26 C 0.6208(12) 0.9693(13) 0.5660(10) 0.051(3) Uani 1 1 d .
H26 H 0.6615 0.9641 0.5193 0.062 Uiso 1 1 calc R
C27 C 0.6784(12) 1.0837(12) 0.6405(11) 0.055(3) Uani 1 1 d .
H27 H 0.7567 1.1582 0.6425 0.066 Uiso 1 1 calc R
C28 C 0.6212(12) 1.0891(11) 0.7123(10) 0.051(3) Uani 1 1 d .
C29 C 0.4984(9) 0.9739(9) 0.7029(8) 0.035(2) Uani 1 1 d .
C30 C 0.4347(10) 0.9756(9) 0.7797(8) 0.035(2) Uani 1 1 d .
C31 C 0.4940(12) 1.0907(10) 0.8579(10) 0.049(3) Uani 1 1 d .
C32 C 0.4314(14) 1.0905(12) 0.9274(11) 0.060(4) Uani 1 1 d .
H32 H 0.4677 1.1666 0.9789 0.071 Uiso 1 1 calc R
C33 C 0.3161(14) 0.9784(13) 0.9205(10) 0.058(3) Uani 1 1 d .
H33 H 0.2736 0.9757 0.9676 0.070 Uiso 1 1 calc R
C34 C 0.2636(13) 0.8664(11) 0.8389(9) 0.048(3) Uani 1 1 d .
H34 H 0.1840 0.7900 0.8328 0.057 Uiso 1 1 calc R
C35 C 0.6781(14) 1.2044(12) 0.7969(14) 0.070(4) Uani 1 1 d .
H35 H 0.7597 1.2798 0.8045 0.084 Uiso 1 1 calc R
C36 C 0.6190(14) 1.2068(11) 0.8635(13) 0.065(4) Uani 1 1 d .
H36 H 0.6579 1.2838 0.9148 0.078 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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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 La1 La1 34.59(13) 2_566 2_566
O1 La1 La1 40.63(15) . 2_566
O1 La1 O1 75.2(2) . 2_566
O1 La1 O2 123.0(2) . 2_566
O1 La1 O3 77.7(2) . .
O1 La1 O5 92.2(2) . .
O1 La1 O7 76.3(2) . 1_455
O1 La1 O8 74.9(2) . 2_666
O1 La1 N1 147.8(2) . .
O1 La1 N2 149.3(3) . .
O1 La1 C1 99.8(2) . 2_566
O1 La1 C1 24.5(2) 2_566 2_566
O2 La1 La1 82.50(15) 2_566 2_566
O2 La1 O1 48.02(19) 2_566 2_566
O2 La1 N1 67.7(2) 2_566 .
O2 La1 N2 72.5(2) 2_566 .
O2 La1 C1 23.7(2) 2_566 2_566
O3 La1 La1 107.21(16) . 2_566
O3 La1 O1 128.6(2) . 2_566
O3 La1 O2 138.7(2) . 2_566
O3 La1 N1 115.5(2) . .
O3 La1 N2 75.0(2) . .
O3 La1 C1 136.8(2) . 2_566
O5 La1 La1 127.42(18) . 2_566
O5 La1 O1 150.4(2) . 2_566
O5 La1 O2 133.6(2) . 2_566
O5 La1 O3 72.2(2) . .
O5 La1 N1 66.9(2) . .
O5 La1 N2 92.8(3) . .
O5 La1 C1 150.4(2) . 2_566
O7 La1 La1 64.43(16) 1_455 2_566
O7 La1 O1 64.2(2) 1_455 2_566
O7 La1 O2 82.5(2) 1_455 2_566
O7 La1 O3 67.4(2) 1_455 .
O7 La1 O5 139.5(2) 1_455 .
O7 La1 N1 135.5(2) 1_455 .
O7 La1 N2 80.3(3) 1_455 .
O7 La1 C1 70.1(2) 1_455 2_566
O8 La1 La1 68.66(15) 2_666 2_566
O8 La1 O1 71.7(2) 2_666 2_566
O8 La1 O2 82.0(2) 2_666 2_566
O8 La1 O3 139.2(2) 2_666 .
O8 La1 O5 79.2(3) 2_666 .
O8 La1 O7 132.0(2) 2_666 1_455
O8 La1 N1 77.1(2) 2_666 .
O8 La1 N2 135.7(3) 2_666 .
O8 La1 C1 77.9(2) 2_666 2_566
N1 La1 La1 137.21(16) . 2_566
N1 La1 O1 110.6(2) . 2_566
N1 La1 C1 89.7(2) . 2_566
N2 La1 La1 139.07(18) . 2_566
N2 La1 O1 111.9(2) . 2_566
N2 La1 N1 60.0(2) . .
N2 La1 C1 90.6(2) . 2_566
C1 La1 La1 59.14(17) 2_566 2_566
C2 Fe1 C4 68.5(4) . .
C2 Fe1 C5 68.3(4) . .
C2 Fe1 C6 40.9(4) . .
C2 Fe1 C8 120.2(4) . .
C2 Fe1 C9 106.8(4) . .
C2 Fe1 C10 125.0(4) . .
C2 Fe1 C11 162.2(4) . .
C2 Fe1 C12 155.3(4) . .
C3 Fe1 C2 41.6(4) . .
C3 Fe1 C4 40.0(4) . .
C3 Fe1 C5 67.8(4) . .
C3 Fe1 C6 69.1(4) . .
C3 Fe1 C8 156.1(4) . .
C3 Fe1 C9 120.5(4) . .
C3 Fe1 C10 107.4(5) . .
C3 Fe1 C11 125.1(4) . .
C3 Fe1 C12 161.9(4) . .
C4 Fe1 C5 40.2(4) . .
C6 Fe1 C4 68.4(4) . .
C6 Fe1 C5 40.7(4) . .
C6 Fe1 C11 156.1(4) . .
C8 Fe1 C4 162.4(4) . .
C8 Fe1 C5 125.6(4) . .
C8 Fe1 C6 107.3(4) . .
C8 Fe1 C9 40.9(4) . .
C8 Fe1 C10 68.5(4) . .
C8 Fe1 C11 67.7(4) . .
C8 Fe1 C12 40.5(4) . .
C9 Fe1 C4 155.5(4) . .
C9 Fe1 C5 162.5(4) . .
C9 Fe1 C6 124.8(4) . .
C9 Fe1 C10 40.8(4) . .
C9 Fe1 C11 67.8(4) . .
C9 Fe1 C12 68.6(4) . .
C10 Fe1 C4 120.9(5) . .
C10 Fe1 C5 155.7(4) . .
C10 Fe1 C6 162.2(4) . .
C10 Fe1 C11 40.0(5) . .
C11 Fe1 C4 108.9(4) . .
C11 Fe1 C5 121.9(4) . .
C12 Fe1 C4 125.7(4) . .
C12 Fe1 C5 108.3(4) . .
C12 Fe1 C6 120.4(4) . .
C12 Fe1 C10 68.3(4) . .
C12 Fe1 C11 40.5(4) . .
C14 Fe2 C15 41.4(4) . .
C14 Fe2 C16 68.6(4) . .
C14 Fe2 C17 69.1(5) . .
C14 Fe2 C18 41.4(4) . .
C14 Fe2 C20 158.9(4) . .
C14 Fe2 C21 157.9(4) . .
C14 Fe2 C22 122.4(4) . .
C14 Fe2 C23 107.0(4) . .
C14 Fe2 C24 122.4(4) . .
C15 Fe2 C16 40.5(5) . .
C15 Fe2 C17 68.1(5) . .
C15 Fe2 C18 68.7(5) . .
C15 Fe2 C21 159.9(5) . .
C15 Fe2 C22 158.0(5) . .
C15 Fe2 C23 121.4(5) . .
C15 Fe2 C24 105.8(5) . .
C16 Fe2 C17 39.7(5) . .
C16 Fe2 C22 160.7(5) . .
C18 Fe2 C16 67.4(5) . .
C18 Fe2 C17 40.4(5) . .
C18 Fe2 C21 122.7(5) . .
C18 Fe2 C22 109.3(5) . .
C18 Fe2 C23 125.1(5) . .
C18 Fe2 C24 160.8(4) . .
C20 Fe2 C15 122.1(5) . .
C20 Fe2 C16 107.1(5) . .
C20 Fe2 C17 121.7(5) . .
C20 Fe2 C18 157.8(4) . .
C20 Fe2 C21 41.3(4) . .
C20 Fe2 C22 68.3(4) . .
C20 Fe2 C23 68.4(4) . .
C20 Fe2 C24 40.8(4) . .
C21 Fe2 C16 124.7(5) . .
C21 Fe2 C17 108.8(5) . .
C21 Fe2 C22 39.7(4) . .
C21 Fe2 C23 67.7(5) . .
C22 Fe2 C17 125.5(5) . .
C23 Fe2 C16 157.1(6) . .
C23 Fe2 C17 161.8(6) . .
C23 Fe2 C22 40.5(5) . .
C24 Fe2 C16 121.1(5) . .
C24 Fe2 C17 156.4(5) . .
C24 Fe2 C21 68.6(4) . .
C24 Fe2 C22 68.5(5) . .
C24 Fe2 C23 40.8(4) . .
La1 O1 La1 104.8(2) . 2_566
C1 O1 La1 165.2(6) . .
C1 O1 La1 90.0(5) . 2_566
C1 O2 La1 101.5(5) . 2_566
C7 O3 La1 141.1(6) . .
C7 O4 H4 109.5 . .
C13 O5 La1 129.4(6) . .
C19 O7 La1 142.5(7) . 1_655
C19 O8 La1 135.5(6) . 2_666
C25 N1 La1 120.5(6) . .
C25 N1 C29 117.4(9) . .
C29 N1 La1 121.6(6) . .
C30 N2 La1 122.6(7) . .
C34 N2 La1 119.4(7) . .
C34 N2 C30 117.9(9) . .
O1 C1 La1 65.4(5) . 2_566
O1 C1 C2 119.7(8) . .
O2 C1 La1 54.9(5) . 2_566
O2 C1 O1 119.5(8) . .
O2 C1 C2 120.7(8) . .
C2 C1 La1 169.4(6) . 2_566
C1 C2 Fe1 124.9(7) . .
C3 C2 Fe1 69.0(5) . .
C3 C2 C1 126.2(9) . .
C6 C2 Fe1 70.2(5) . .
C6 C2 C1 126.3(9) . .
C6 C2 C3 107.4(8) . .
Fe1 C3 H3 125.2 . .
C2 C3 Fe1 69.4(5) . .
C2 C3 H3 125.8 . .
C4 C3 Fe1 71.1(6) . .
C4 C3 C2 108.4(9) . .
C4 C3 H3 125.8 . .
Fe1 C4 H4A 126.9 . .
C3 C4 Fe1 68.9(6) . .
C3 C4 H4A 125.8 . .
C3 C4 C5 108.3(8) . .
C5 C4 Fe1 70.0(6) . .
C5 C4 H4A 125.8 . .
Fe1 C5 H5 126.8 . .
C4 C5 Fe1 69.8(6) . .
C4 C5 H5 125.6 . .
C4 C5 C6 108.8(9) . .
C6 C5 Fe1 69.4(5) . .
C6 C5 H5 125.6 . .
Fe1 C6 H6 126.3 . .
C2 C6 Fe1 68.9(5) . .
C2 C6 H6 126.5 . .
C5 C6 Fe1 70.0(6) . .
C5 C6 C2 107.1(9) . .
C5 C6 H6 126.5 . .
O3 C7 O4 123.5(9) . .
O3 C7 C8 121.1(8) . .
O4 C7 C8 115.3(9) . .
C7 C8 Fe1 120.7(6) . .
C9 C8 Fe1 69.7(6) . .
C9 C8 C7 124.8(9) . .
C12 C8 Fe1 70.0(5) . .
C12 C8 C7 126.4(9) . .
C12 C8 C9 108.4(9) . .
Fe1 C9 H9 126.2 . .
C8 C9 Fe1 69.3(5) . .
C8 C9 H9 126.4 . .
C10 C9 Fe1 69.7(6) . .
C10 C9 C8 107.3(9) . .
C10 C9 H9 126.4 . .
Fe1 C10 H10 125.6 . .
C9 C10 Fe1 69.5(6) . .
C9 C10 H10 126.0 . .
C11 C10 Fe1 70.5(6) . .
C11 C10 C9 108.0(10) . .
C11 C10 H10 126.0 . .
Fe1 C11 H11 127.3 . .
C10 C11 Fe1 69.6(6) . .
C10 C11 H11 125.5 . .
C10 C11 C12 108.9(9) . .
C12 C11 Fe1 69.2(5) . .
C12 C11 H11 125.5 . .
Fe1 C12 H12 125.4 . .
C8 C12 Fe1 69.6(5) . .
C8 C12 C11 107.4(8) . .
C8 C12 H12 126.3 . .
C11 C12 Fe1 70.3(6) . .
C11 C12 H12 126.3 . .
O5 C13 O6 124.6(9) . .
O5 C13 C14 119.5(9) . .
O6 C13 C14 115.9(9) . .
C13 C14 Fe2 121.7(7) . .
C15 C14 Fe2 69.7(6) . .
C15 C14 C13 127.2(10) . .
C15 C14 C18 106.6(10) . .
C18 C14 Fe2 70.0(6) . .
C18 C14 C13 126.0(10) . .
Fe2 C15 H15 125.8 . .
C14 C15 Fe2 68.9(6) . .
C14 C15 H15 126.1 . .
C16 C15 Fe2 70.7(7) . .
C16 C15 C14 107.8(11) . .
C16 C15 H15 126.1 . .
Fe2 C16 H16 126.9 . .
C15 C16 Fe2 68.8(7) . .
C15 C16 H16 125.3 . .
C17 C16 Fe2 70.5(7) . .
C17 C16 C15 109.4(11) . .
C17 C16 H16 125.3 . .
Fe2 C17 H17 126.7 . .
C16 C17 Fe2 69.8(7) . .
C16 C17 H17 126.2 . .
C16 C17 C18 107.7(10) . .
C18 C17 Fe2 68.9(6) . .
C18 C17 H17 126.2 . .
Fe2 C18 H18 126.5 . .
C14 C18 Fe2 68.6(6) . .
C14 C18 H18 125.8 . .
C17 C18 Fe2 70.7(7) . .
C17 C18 C14 108.5(11) . .
C17 C18 H18 125.8 . .
O7 C19 O8 124.9(9) . .
O7 C19 C20 118.0(9) . .
O8 C19 C20 117.1(8) . .
C19 C20 Fe2 121.0(7) . .
C21 C20 Fe2 70.1(6) . .
C21 C20 C19 125.0(9) . .
C24 C20 Fe2 70.5(6) . .
C24 C20 C19 126.9(9) . .
C24 C20 C21 107.9(9) . .
Fe2 C21 H21 126.2 . .
C20 C21 Fe2 68.6(6) . .
C20 C21 H21 125.7 . .
C22 C21 Fe2 71.0(7) . .
C22 C21 C20 108.6(9) . .
C22 C21 H21 125.7 . .
Fe2 C22 H22 127.2 . .
C21 C22 Fe2 69.3(6) . .
C21 C22 H22 126.1 . .
C21 C22 C23 107.9(10) . .
C23 C22 Fe2 69.1(6) . .
C23 C22 H22 126.1 . .
Fe2 C23 H23 125.8 . .
C22 C23 Fe2 70.4(6) . .
C22 C23 H23 125.8 . .
C24 C23 Fe2 69.6(6) . .
C24 C23 C22 108.5(9) . .
C24 C23 H23 125.8 . .
Fe2 C24 H24 126.7 . .
C20 C24 Fe2 68.8(6) . .
C20 C24 C23 107.1(10) . .
C20 C24 H24 126.4 . .
C23 C24 Fe2 69.6(6) . .
C23 C24 H24 126.4 . .
N1 C25 H25 118.7 . .
N1 C25 C26 122.7(10) . .
C26 C25 H25 118.7 . .
C25 C26 H26 120.9 . .
C27 C26 C25 118.3(11) . .
C27 C26 H26 120.9 . .
C26 C27 H27 119.8 . .
C26 C27 C28 120.4(11) . .
C28 C27 H27 119.8 . .
C27 C28 C29 117.4(11) . .
C27 C28 C35 124.5(12) . .
C29 C28 C35 118.1(13) . .
N1 C29 C28 123.4(10) . .
N1 C29 C30 117.6(8) . .
C28 C29 C30 118.9(10) . .
N2 C30 C29 118.1(9) . .
N2 C30 C31 122.3(11) . .
C31 C30 C29 119.7(10) . .
C30 C31 C36 119.4(12) . .
C32 C31 C30 118.6(11) . .
C32 C31 C36 122.1(11) . .
C31 C32 H32 120.0 . .
C33 C32 C31 119.9(11) . .
C33 C32 H32 120.0 . .
C32 C33 H33 121.2 . .
C32 C33 C34 117.5(12) . .
C34 C33 H33 121.2 . .
N2 C34 C33 123.8(12) . .
N2 C34 H34 118.1 . .
C33 C34 H34 118.1 . .
C28 C35 H35 118.6 . .
C36 C35 C28 122.9(12) . .
C36 C35 H35 118.6 . .
C31 C36 H36 119.5 . .
C35 C36 C31 121.0(12) . .
C35 C36 H36 119.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 La1 4.1643(10) 2_566
La1 O1 2.445(6) .
La1 O1 2.804(7) 2_566
La1 O2 2.573(7) 2_566
La1 O3 2.546(7) .
La1 O5 2.544(7) .
La1 O7 2.476(6) 1_455
La1 O8 2.459(7) 2_666
La1 N1 2.758(8) .
La1 N2 2.716(8) .
La1 C1 3.083(8) 2_566
Fe1 C2 2.033(10) .
Fe1 C3 2.027(10) .
Fe1 C4 2.056(10) .
Fe1 C5 2.059(10) .
Fe1 C6 2.051(10) .
Fe1 C8 2.036(9) .
Fe1 C9 2.041(10) .
Fe1 C10 2.044(11) .
Fe1 C11 2.056(10) .
Fe1 C12 2.041(9) .
Fe2 C14 2.020(10) .
Fe2 C15 2.030(12) .
Fe2 C16 2.054(12) .
Fe2 C17 2.064(12) .
Fe2 C18 2.039(11) .
Fe2 C20 2.020(10) .
Fe2 C21 2.040(11) .
Fe2 C22 2.062(12) .
Fe2 C23 2.043(11) .
Fe2 C24 2.042(10) .
O1 La1 2.804(6) 2_566
O1 C1 1.281(11) .
O2 La1 2.573(7) 2_566
O2 C1 1.263(11) .
O3 C7 1.257(11) .
O4 H4 0.8200 .
O4 C7 1.283(11) .
O5 C13 1.260(12) .
O6 C13 1.274(13) .
O7 La1 2.476(6) 1_655
O7 C19 1.246(11) .
O8 La1 2.459(7) 2_666
O8 C19 1.280(12) .
N1 C25 1.335(12) .
N1 C29 1.339(12) .
N2 C30 1.347(13) .
N2 C34 1.311(14) .
C1 La1 3.083(8) 2_566
C1 C2 1.467(12) .
C2 C3 1.441(13) .
C2 C6 1.428(13) .
C3 H3 0.9300 .
C3 C4 1.398(14) .
C4 H4A 0.9300 .
C4 C5 1.413(15) .
C5 H5 0.9300 .
C5 C6 1.427(13) .
C6 H6 0.9300 .
C7 C8 1.459(14) .
C8 C9 1.426(13) .
C8 C12 1.410(12) .
C9 H9 0.9300 .
C9 C10 1.423(15) .
C10 H10 0.9300 .
C10 C11 1.401(16) .
C11 H11 0.9300 .
C11 C12 1.419(15) .
C12 H12 0.9300 .
C13 C14 1.464(13) .
C14 C15 1.430(16) .
C14 C18 1.435(15) .
C15 H15 0.9300 .
C15 C16 1.412(16) .
C16 H16 0.9300 .
C16 C17 1.397(19) .
C17 H17 0.9300 .
C17 C18 1.418(16) .
C18 H18 0.9300 .
C19 C20 1.483(13) .
C20 C21 1.430(14) .
C20 C24 1.415(13) .
C21 H21 0.9300 .
C21 C22 1.393(15) .
C22 H22 0.9300 .
C22 C23 1.422(18) .
C23 H23 0.9300 .
C23 C24 1.424(15) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C25 C26 1.418(15) .
C26 H26 0.9300 .
C26 C27 1.370(19) .
C27 H27 0.9300 .
C27 C28 1.372(19) .
C28 C29 1.419(14) .
C28 C35 1.45(2) .
C29 C30 1.481(15) .
C30 C31 1.397(15) .
C31 C32 1.380(19) .
C31 C36 1.454(18) .
C32 H32 0.9300 .
C32 C33 1.365(19) .
C33 H33 0.9300 .
C33 C34 1.415(16) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C35 C36 1.32(2) .
C36 H36 0.9300 .
