#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:28:08 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229101 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/04/7230450.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_7230450
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 N2 O8 Sm'
_chemical_formula_sum            'C36 H25 Fe2 N2 O8 Sm'
_chemical_formula_weight         875.63
_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                94.7080(10)
_cell_angle_beta                 109.147(2)
_cell_angle_gamma                117.358(3)
_cell_formula_units_Z            2
_cell_length_a                   11.6356(11)
_cell_length_b                   12.1243(12)
_cell_length_c                   13.7652(12)
_cell_measurement_reflns_used    2741
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.311
_cell_measurement_theta_min      2.884
_cell_volume                     1565.3(3)
_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 0.981
_diffrn_measured_fraction_theta_max 0.947
_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  0.0343
_diffrn_reflns_av_unetI/netI     0.0883
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10096
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.302
_diffrn_reflns_theta_min         2.383
_exptl_absorpt_coefficient_mu    2.825
_exptl_absorpt_correction_T_max  0.8056
_exptl_absorpt_correction_T_min  0.4845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       acicular
_exptl_crystal_F_000             866
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.380
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         7387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.903
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0423
_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)+(0.0192P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0766
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5408
_reflns_number_total             7387
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce00233a2.cif
_cod_data_source_block           170317b
_cod_depositor_comments
'Adding full bibliography for 7230440--7230465.cif.'
_cod_database_code               7230450
_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   0.806
_shelx_estimated_absorpt_t_min   0.485
_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 Idealised tetrahedral OH refined as rotating group:
 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
Sm1 Sm 0.80151(2) 0.35944(2) 0.38417(2) 0.02576(7) Uani 1 1 d .
Fe1 Fe 0.84893(7) 0.75964(6) 0.25073(5) 0.03019(16) Uani 1 1 d .
Fe2 Fe 0.77283(7) 0.65388(7) 0.74973(5) 0.03305(17) Uani 1 1 d .
O1 O 0.9432(3) 0.5874(3) 0.4436(2) 0.0347(8) Uani 1 1 d .
O2 O 1.1290(3) 0.7853(3) 0.5283(2) 0.0360(8) Uani 1 1 d .
O3 O 0.7794(3) 0.4258(3) 0.2139(2) 0.0384(8) Uani 1 1 d .
O4 O 0.5826(3) 0.4036(4) 0.0881(3) 0.0506(10) Uani 1 1 d .
H4 H 0.5406 0.3461 0.1126 0.076 Uiso 1 1 calc GR
O5 O 0.7925(3) 0.4167(3) 0.5511(2) 0.0373(8) Uani 1 1 d .
O6 O 1.0009(3) 0.5976(3) 0.6601(2) 0.0344(8) Uani 1 1 d .
O7 O 0.4185(3) 0.6309(3) 0.6830(3) 0.0395(8) Uani 1 1 d .
O8 O 0.5689(3) 0.7673(3) 0.8497(3) 0.0461(9) Uani 1 1 d .
N1 N 0.6863(4) 0.1449(4) 0.2340(3) 0.0317(9) Uani 1 1 d .
N2 N 0.5711(4) 0.1483(4) 0.3786(3) 0.0325(9) Uani 1 1 d .
C1 C 1.0006(5) 0.7091(4) 0.4627(3) 0.0278(10) Uani 1 1 d .
C2 C 0.9138(5) 0.7633(4) 0.4095(3) 0.0280(10) Uani 1 1 d .
C3 C 0.7599(5) 0.6950(5) 0.3556(4) 0.0348(12) Uani 1 1 d .
H3 H 0.6981 0.6092 0.3495 0.042 Uiso 1 1 calc R
C4 C 0.7195(5) 0.7809(5) 0.3136(4) 0.0401(12) Uani 1 1 d .
H4A H 0.6269 0.7610 0.2754 0.048 Uiso 1 1 calc R
C5 C 0.8444(5) 0.9023(5) 0.3398(4) 0.0377(12) Uani 1 1 d .
H5 H 0.8475 0.9757 0.3218 0.045 Uiso 1 1 calc R
C6 C 0.9643(5) 0.8928(4) 0.3984(3) 0.0310(11) Uani 1 1 d .
H6 H 1.0589 0.9589 0.4250 0.037 Uiso 1 1 calc R
C7 C 0.7178(5) 0.4695(5) 0.1512(4) 0.0328(11) Uani 1 1 d .
C8 C 0.7942(5) 0.6011(4) 0.1397(3) 0.0308(11) Uani 1 1 d .
C9 C 0.7337(5) 0.6700(5) 0.0888(3) 0.0367(12) Uani 1 1 d .
H9 H 0.6373 0.6380 0.0506 0.044 Uiso 1 1 calc R
C10 C 0.8468(5) 0.7972(5) 0.1064(4) 0.0444(13) Uani 1 1 d .
H10 H 0.8370 0.8628 0.0818 0.053 Uiso 1 1 calc R
C11 C 0.9775(5) 0.8064(5) 0.1684(4) 0.0409(13) Uani 1 1 d .
H11 H 1.0678 0.8788 0.1907 0.049 Uiso 1 1 calc R
C12 C 0.9456(5) 0.6854(4) 0.1902(4) 0.0350(12) Uani 1 1 d .
H12 H 1.0110 0.6648 0.2300 0.042 Uiso 1 1 calc R
C13 C 0.8746(5) 0.5090(5) 0.6369(4) 0.0311(11) Uani 1 1 d .
C14 C 0.8156(5) 0.5130(4) 0.7188(4) 0.0313(11) Uani 1 1 d .
C15 C 0.6682(5) 0.4556(4) 0.7014(4) 0.0357(12) Uani 1 1 d .
H15 H 0.5900 0.4016 0.6374 0.043 Uiso 1 1 calc R
C16 C 0.6641(5) 0.4962(5) 0.7988(4) 0.0422(13) Uani 1 1 d .
H16 H 0.5822 0.4744 0.8094 0.051 Uiso 1 1 calc R
C17 C 0.8053(6) 0.5757(5) 0.8775(4) 0.0448(13) Uani 1 1 d .
H17 H 0.8320 0.6142 0.9486 0.054 Uiso 1 1 calc R
C18 C 0.8987(5) 0.5861(5) 0.8290(4) 0.0340(11) Uani 1 1 d .
H18 H 0.9974 0.6325 0.8630 0.041 Uiso 1 1 calc R
C19 C 0.5419(5) 0.7136(5) 0.7539(4) 0.0363(12) Uani 1 1 d .
C20 C 0.6689(5) 0.7522(5) 0.7288(4) 0.0370(12) Uani 1 1 d .
C21 C 0.6673(6) 0.7038(5) 0.6291(4) 0.0488(14) Uani 1 1 d .
H21 H 0.5874 0.6461 0.5671 0.059 Uiso 1 1 calc R
C22 C 0.8108(6) 0.7611(6) 0.6435(5) 0.0576(17) Uani 1 1 d .
H22 H 0.8415 0.7484 0.5915 0.069 Uiso 1 1 calc R
C23 C 0.8996(6) 0.8405(5) 0.7495(5) 0.0555(16) Uani 1 1 d .
H23 H 0.9984 0.8874 0.7794 0.067 Uiso 1 1 calc R
C24 C 0.8125(5) 0.8367(5) 0.8029(4) 0.0432(13) Uani 1 1 d .
H24 H 0.8437 0.8813 0.8733 0.052 Uiso 1 1 calc R
C25 C 0.7420(5) 0.1410(5) 0.1646(4) 0.0423(13) Uani 1 1 d .
H25 H 0.8206 0.2168 0.1692 0.051 Uiso 1 1 calc R
C26 C 0.6891(6) 0.0292(5) 0.0844(4) 0.0506(15) Uani 1 1 d .
H26 H 0.7315 0.0316 0.0373 0.061 Uiso 1 1 calc R
C27 C 0.5741(6) -0.0831(5) 0.0770(4) 0.0513(15) Uani 1 1 d .
H27 H 0.5387 -0.1584 0.0253 0.062 Uiso 1 1 calc R
C28 C 0.5097(5) -0.0849(5) 0.1473(4) 0.0427(13) Uani 1 1 d .
C29 C 0.5699(4) 0.0321(4) 0.2263(4) 0.0306(11) Uani 1 1 d .
C30 C 0.5080(5) 0.0339(4) 0.3012(4) 0.0351(12) Uani 1 1 d .
C31 C 0.3841(5) -0.0794(5) 0.2921(4) 0.0410(13) Uani 1 1 d .
C32 C 0.3234(5) -0.0714(5) 0.3644(4) 0.0491(15) Uani 1 1 d .
H32 H 0.2417 -0.1434 0.3605 0.059 Uiso 1 1 calc R
C33 C 0.3853(5) 0.0424(5) 0.4401(4) 0.0471(14) Uani 1 1 d .
H33 H 0.3461 0.0490 0.4877 0.057 Uiso 1 1 calc R
C34 C 0.5102(5) 0.1502(5) 0.4447(4) 0.0400(12) Uani 1 1 d .
H34 H 0.5522 0.2269 0.4971 0.048 Uiso 1 1 calc R
C35 C 0.3860(6) -0.1983(5) 0.1430(5) 0.0557(16) Uani 1 1 d .
H35 H 0.3473 -0.2754 0.0921 0.067 Uiso 1 1 calc R
C36 C 0.3246(6) -0.1961(5) 0.2103(5) 0.0585(17) Uani 1 1 d .
H36 H 0.2432 -0.2705 0.2038 0.070 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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 '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 Sm1 O1 75.49(11) . 2_766
O1 Sm1 O2 123.56(10) . 2_766
O1 Sm1 O3 76.23(11) . .
O1 Sm1 O5 75.12(10) . .
O1 Sm1 O6 77.49(10) . 2_766
O1 Sm1 O7 90.99(10) . 2_666
O1 Sm1 N1 148.39(11) . .
O1 Sm1 N2 145.68(10) . .
O1 Sm1 C1 24.51(10) 2_766 2_766
O1 Sm1 C1 100.00(12) . 2_766
O2 Sm1 O1 48.22(9) 2_766 2_766
O2 Sm1 O3 137.97(10) 2_766 .
O2 Sm1 N1 73.04(11) 2_766 .
O2 Sm1 N2 69.58(10) 2_766 .
O2 Sm1 C1 23.84(10) 2_766 2_766
O3 Sm1 O1 127.34(9) . 2_766
O3 Sm1 N1 74.97(11) . .
O3 Sm1 N2 116.83(11) . .
O3 Sm1 C1 135.92(10) . 2_766
O5 Sm1 O1 70.86(9) . 2_766
O5 Sm1 O2 82.11(11) . 2_766
O5 Sm1 O3 139.63(11) . .
O5 Sm1 O6 131.26(10) . 2_766
O5 Sm1 O7 80.57(10) . 2_666
O5 Sm1 N1 136.39(11) . .
O5 Sm1 N2 75.98(11) . .
O5 Sm1 C1 77.13(11) . 2_766
O6 Sm1 O1 63.63(9) 2_766 2_766
O6 Sm1 O2 80.54(11) 2_766 2_766
O6 Sm1 O3 67.42(10) 2_766 .
O6 Sm1 O7 139.43(11) 2_766 2_666
O6 Sm1 N1 79.65(10) 2_766 .
O6 Sm1 N2 136.46(11) 2_766 .
O6 Sm1 C1 68.91(11) 2_766 2_766
O7 Sm1 O1 150.62(9) 2_666 2_766
O7 Sm1 O2 135.21(10) 2_666 2_766
O7 Sm1 O3 72.08(10) 2_666 .
O7 Sm1 N1 92.35(11) 2_666 .
O7 Sm1 N2 66.26(11) 2_666 .
O7 Sm1 C1 151.58(11) 2_666 2_766
N1 Sm1 O1 112.91(10) . 2_766
N1 Sm1 N2 62.05(11) . .
N1 Sm1 C1 91.75(11) . 2_766
N2 Sm1 O1 111.59(10) . 2_766
N2 Sm1 C1 91.20(12) . 2_766
C2 Fe1 C4 68.91(18) . .
C2 Fe1 C5 68.79(18) . .
C2 Fe1 C6 41.14(17) . .
C2 Fe1 C9 154.17(19) . .
C2 Fe1 C10 162.9(2) . .
C2 Fe1 C11 125.03(19) . .
C3 Fe1 C2 41.45(16) . .
C3 Fe1 C4 40.34(18) . .
C3 Fe1 C5 67.97(19) . .
C3 Fe1 C6 68.74(18) . .
C3 Fe1 C8 107.68(19) . .
C3 Fe1 C9 120.06(19) . .
C3 Fe1 C10 154.9(2) . .
C3 Fe1 C11 163.2(2) . .
C3 Fe1 C12 125.72(19) . .
C4 Fe1 C5 40.15(17) . .
C4 Fe1 C10 121.2(2) . .
C4 Fe1 C11 155.1(2) . .
C5 Fe1 C11 120.6(2) . .
C6 Fe1 C4 68.13(18) . .
C6 Fe1 C5 40.49(17) . .
C6 Fe1 C9 163.9(2) . .
C6 Fe1 C10 126.4(2) . .
C6 Fe1 C11 107.57(19) . .
C8 Fe1 C2 119.05(18) . .
C8 Fe1 C4 126.63(19) . .
C8 Fe1 C5 163.83(18) . .
C8 Fe1 C6 154.20(18) . .
C8 Fe1 C9 40.23(17) . .
C8 Fe1 C10 67.73(19) . .
C8 Fe1 C11 68.05(19) . .
C8 Fe1 C12 40.99(16) . .
C9 Fe1 C4 108.94(19) . .
C9 Fe1 C5 127.17(19) . .
C9 Fe1 C10 40.39(18) . .
C9 Fe1 C11 67.99(19) . .
C10 Fe1 C5 109.2(2) . .
C10 Fe1 C11 40.28(18) . .
C12 Fe1 C2 105.98(19) . .
C12 Fe1 C4 163.6(2) . .
C12 Fe1 C5 154.20(19) . .
C12 Fe1 C6 119.00(18) . .
C12 Fe1 C9 68.44(18) . .
C12 Fe1 C10 68.1(2) . .
C12 Fe1 C11 40.46(18) . .
C14 Fe2 C15 41.36(16) . .
C14 Fe2 C16 68.59(18) . .
C14 Fe2 C17 68.42(18) . .
C14 Fe2 C18 40.98(17) . .
C14 Fe2 C22 106.5(2) . .
C14 Fe2 C23 121.77(19) . .
C14 Fe2 C24 158.10(19) . .
C15 Fe2 C16 40.14(17) . .
C15 Fe2 C17 67.7(2) . .
C15 Fe2 C22 121.0(2) . .
C15 Fe2 C23 157.1(2) . .
C15 Fe2 C24 159.89(18) . .
C16 Fe2 C17 40.06(19) . .
C18 Fe2 C15 68.42(19) . .
C18 Fe2 C16 67.68(19) . .
C18 Fe2 C17 40.11(17) . .
C18 Fe2 C22 124.6(2) . .
C18 Fe2 C23 109.3(2) . .
C18 Fe2 C24 123.5(2) . .
C20 Fe2 C14 159.0(2) . .
C20 Fe2 C15 122.54(19) . .
C20 Fe2 C16 107.7(2) . .
C20 Fe2 C17 122.96(19) . .
C20 Fe2 C18 158.56(19) . .
C20 Fe2 C21 41.44(18) . .
C20 Fe2 C22 68.2(2) . .
C20 Fe2 C23 68.1(2) . .
C20 Fe2 C24 40.67(18) . .
C21 Fe2 C14 121.3(2) . .
C21 Fe2 C15 105.2(2) . .
C21 Fe2 C16 121.0(2) . .
C21 Fe2 C17 157.5(2) . .
C21 Fe2 C18 159.27(18) . .
C21 Fe2 C22 40.5(2) . .
C21 Fe2 C23 68.4(2) . .
C21 Fe2 C24 69.1(2) . .
C22 Fe2 C16 156.5(2) . .
C22 Fe2 C17 161.5(2) . .
C22 Fe2 C23 40.1(2) . .
C22 Fe2 C24 67.9(2) . .
C23 Fe2 C16 161.9(2) . .
C23 Fe2 C17 126.2(2) . .
C23 Fe2 C24 40.41(18) . .
C24 Fe2 C16 125.05(19) . .
C24 Fe2 C17 109.8(2) . .
Sm1 O1 Sm1 104.52(11) . 2_766
C1 O1 Sm1 169.7(3) . .
C1 O1 Sm1 85.7(3) . 2_766
C1 O2 Sm1 103.7(3) . 2_766
C7 O3 Sm1 142.7(3) . .
C7 O4 H4 109.5 . .
C13 O5 Sm1 135.7(3) . .
C13 O6 Sm1 140.5(3) . 2_766
C19 O7 Sm1 130.2(3) . 2_666
C25 N1 Sm1 120.7(3) . .
C25 N1 C29 117.5(4) . .
C29 N1 Sm1 121.8(3) . .
C30 N2 Sm1 119.6(3) . .
C34 N2 Sm1 122.8(3) . .
C34 N2 C30 117.6(4) . .
O1 C1 Sm1 69.7(2) . 2_766
O1 C1 O2 121.7(4) . .
O1 C1 C2 118.9(4) . .
O2 C1 Sm1 52.5(2) . 2_766
O2 C1 C2 119.4(4) . .
C2 C1 Sm1 167.5(3) . 2_766
C1 C2 Fe1 125.1(3) . .
C3 C2 Fe1 69.0(3) . .
C3 C2 C1 126.5(4) . .
C6 C2 Fe1 69.5(2) . .
C6 C2 C1 127.3(4) . .
C6 C2 C3 106.2(4) . .
Fe1 C3 H3 125.9 . .
C2 C3 Fe1 69.5(2) . .
C2 C3 H3 125.7 . .
C4 C3 Fe1 70.5(3) . .
C4 C3 C2 108.6(4) . .
C4 C3 H3 125.7 . .
Fe1 C4 H4A 126.5 . .
C3 C4 Fe1 69.2(3) . .
C3 C4 H4A 125.8 . .
C3 C4 C5 108.4(4) . .
C5 C4 Fe1 70.1(3) . .
C5 C4 H4A 125.8 . .
Fe1 C5 H5 126.8 . .
C4 C5 Fe1 69.7(3) . .
C4 C5 H5 125.8 . .
C4 C5 C6 108.3(4) . .
C6 C5 Fe1 69.2(2) . .
C6 C5 H5 125.8 . .
Fe1 C6 H6 126.1 . .
C2 C6 Fe1 69.4(2) . .
C2 C6 H6 125.8 . .
C5 C6 Fe1 70.3(2) . .
C5 C6 C2 108.4(4) . .
C5 C6 H6 125.8 . .
O3 C7 O4 123.8(5) . .
O3 C7 C8 122.3(4) . .
O4 C7 C8 113.9(4) . .
C7 C8 Fe1 120.7(3) . .
C9 C8 Fe1 70.4(3) . .
C9 C8 C7 127.1(4) . .
C9 C8 C12 108.5(4) . .
C12 C8 Fe1 69.5(2) . .
C12 C8 C7 124.1(4) . .
Fe1 C9 H9 126.1 . .
C8 C9 Fe1 69.3(2) . .
C8 C9 H9 126.1 . .
C8 C9 C10 107.8(4) . .
C10 C9 Fe1 70.1(3) . .
C10 C9 H9 126.1 . .
Fe1 C10 H10 126.3 . .
C9 C10 Fe1 69.6(3) . .
C9 C10 H10 125.9 . .
C11 C10 Fe1 69.9(3) . .
C11 C10 C9 108.3(5) . .
C11 C10 H10 125.9 . .
Fe1 C11 H11 126.8 . .
C10 C11 Fe1 69.8(3) . .
C10 C11 H11 126.0 . .
C12 C11 Fe1 69.0(3) . .
C12 C11 C10 108.0(4) . .
C12 C11 H11 126.0 . .
Fe1 C12 H12 125.2 . .
C8 C12 Fe1 69.5(2) . .
C8 C12 H12 126.3 . .
C11 C12 Fe1 70.6(3) . .
C11 C12 C8 107.5(4) . .
C11 C12 H12 126.3 . .
O5 C13 C14 116.8(4) . .
O6 C13 O5 126.3(4) . .
O6 C13 C14 116.9(4) . .
C13 C14 Fe2 120.8(3) . .
C15 C14 Fe2 70.0(3) . .
C15 C14 C13 127.8(4) . .
C18 C14 Fe2 70.2(3) . .
C18 C14 C13 125.1(4) . .
C18 C14 C15 106.8(4) . .
Fe2 C15 H15 126.5 . .
C14 C15 Fe2 68.7(3) . .
C14 C15 H15 126.1 . .
C16 C15 Fe2 70.3(3) . .
C16 C15 C14 107.9(4) . .
C16 C15 H15 126.1 . .
Fe2 C16 H16 126.0 . .
C15 C16 Fe2 69.6(3) . .
C15 C16 H16 125.7 . .
C15 C16 C17 108.7(4) . .
C17 C16 Fe2 70.4(3) . .
C17 C16 H16 125.7 . .
Fe2 C17 H17 126.9 . .
C16 C17 Fe2 69.6(3) . .
C16 C17 H17 125.9 . .
C18 C17 Fe2 69.2(3) . .
C18 C17 C16 108.1(4) . .
C18 C17 H17 125.9 . .
Fe2 C18 H18 126.3 . .
C14 C18 Fe2 68.8(3) . .
C14 C18 H18 125.7 . .
C17 C18 Fe2 70.7(3) . .
C17 C18 C14 108.5(4) . .
C17 C18 H18 125.7 . .
O7 C19 O8 124.8(4) . .
O7 C19 C20 119.7(4) . .
O8 C19 C20 115.5(4) . .
C19 C20 Fe2 122.4(3) . .
C21 C20 Fe2 69.5(3) . .
C21 C20 C19 126.2(5) . .
C24 C20 Fe2 70.7(3) . .
C24 C20 C19 125.1(4) . .
C24 C20 C21 108.6(4) . .
Fe2 C21 H21 125.3 . .
C20 C21 Fe2 69.0(3) . .
C20 C21 H21 126.6 . .
C22 C21 Fe2 70.6(3) . .
C22 C21 C20 106.7(5) . .
C22 C21 H21 126.6 . .
Fe2 C22 H22 127.2 . .
C21 C22 Fe2 69.0(3) . .
C21 C22 H22 125.5 . .
C23 C22 Fe2 69.9(3) . .
C23 C22 C21 109.0(5) . .
C23 C22 H22 125.5 . .
Fe2 C23 H23 126.0 . .
C22 C23 Fe2 69.9(3) . .
C22 C23 H23 125.8 . .
C22 C23 C24 108.5(5) . .
C24 C23 Fe2 69.8(3) . .
C24 C23 H23 125.8 . .
Fe2 C24 H24 126.8 . .
C20 C24 Fe2 68.6(3) . .
C20 C24 H24 126.4 . .
C23 C24 Fe2 69.8(3) . .
C23 C24 C20 107.2(5) . .
C23 C24 H24 126.4 . .
N1 C25 H25 118.0 . .
N1 C25 C26 123.9(5) . .
C26 C25 H25 118.0 . .
C25 C26 H26 120.6 . .
C27 C26 C25 118.7(5) . .
C27 C26 H26 120.6 . .
C26 C27 H27 120.0 . .
C26 C27 C28 120.1(5) . .
C28 C27 H27 120.0 . .
C27 C28 C29 117.7(5) . .
C27 C28 C35 123.6(5) . .
C29 C28 C35 118.7(5) . .
N1 C29 C28 122.1(4) . .
N1 C29 C30 118.4(4) . .
C28 C29 C30 119.5(4) . .
N2 C30 C29 118.1(4) . .
N2 C30 C31 122.3(4) . .
C31 C30 C29 119.7(4) . .
C30 C31 C36 119.4(5) . .
C32 C31 C30 117.6(5) . .
C32 C31 C36 122.9(5) . .
C31 C32 H32 120.1 . .
C33 C32 C31 119.8(5) . .
C33 C32 H32 120.1 . .
C32 C33 H33 120.6 . .
C32 C33 C34 118.8(5) . .
C34 C33 H33 120.6 . .
N2 C34 C33 123.8(5) . .
N2 C34 H34 118.1 . .
C33 C34 H34 118.1 . .
C28 C35 H35 119.0 . .
C36 C35 C28 122.1(5) . .
C36 C35 H35 119.0 . .
C31 C36 H36 119.7 . .
C35 C36 C31 120.5(5) . .
C35 C36 H36 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O1 2.362(3) .
Sm1 O1 2.869(3) 2_766
Sm1 O2 2.489(3) 2_766
Sm1 O3 2.512(3) .
Sm1 O5 2.394(3) .
Sm1 O6 2.408(3) 2_766
Sm1 O7 2.483(3) 2_666
Sm1 N1 2.633(4) .
Sm1 N2 2.697(4) .
Sm1 C1 3.049(5) 2_766
Fe1 C2 2.054(4) .
Fe1 C3 2.047(5) .
Fe1 C4 2.064(5) .
Fe1 C5 2.068(4) .
Fe1 C6 2.055(4) .
Fe1 C8 2.048(4) .
Fe1 C9 2.062(4) .
Fe1 C10 2.069(5) .
Fe1 C11 2.069(5) .
Fe1 C12 2.048(4) .
Fe2 C14 2.036(5) .
Fe2 C15 2.054(5) .
Fe2 C16 2.064(5) .
Fe2 C17 2.074(5) .
Fe2 C18 2.054(5) .
Fe2 C20 2.029(5) .
Fe2 C21 2.036(5) .
Fe2 C22 2.057(6) .
Fe2 C23 2.057(5) .
Fe2 C24 2.058(5) .
O1 Sm1 2.868(3) 2_766
O1 C1 1.269(5) .
O2 Sm1 2.489(3) 2_766
O2 C1 1.268(5) .
O3 C7 1.248(5) .
O4 H4 0.8200 .
O4 C7 1.304(5) .
O5 C13 1.273(5) .
O6 Sm1 2.408(3) 2_766
O6 C13 1.265(5) .
O7 Sm1 2.483(3) 2_666
O7 C19 1.271(5) .
O8 C19 1.288(5) .
N1 C25 1.328(5) .
N1 C29 1.376(5) .
N2 C30 1.380(5) .
N2 C34 1.328(5) .
C1 Sm1 3.049(5) 2_766
C1 C2 1.481(6) .
C2 C3 1.451(6) .
C2 C6 1.444(6) .
C3 H3 0.9300 .
C3 C4 1.418(6) .
C4 H4A 0.9300 .
C4 C5 1.418(6) .
C5 H5 0.9300 .
C5 C6 1.427(6) .
C6 H6 0.9300 .
C7 C8 1.480(6) .
C8 C9 1.414(6) .
C8 C12 1.434(6) .
C9 H9 0.9300 .
C9 C10 1.426(6) .
C10 H10 0.9300 .
C10 C11 1.425(7) .
C11 H11 0.9300 .
C11 C12 1.424(7) .
C12 H12 0.9300 .
C13 C14 1.510(6) .
C14 C15 1.445(6) .
C14 C18 1.432(6) .
C15 H15 0.9300 .
C15 C16 1.413(6) .
C16 H16 0.9300 .
C16 C17 1.417(7) .
C17 H17 0.9300 .
C17 C18 1.415(6) .
C18 H18 0.9300 .
C19 C20 1.500(6) .
C20 C21 1.438(6) .
C20 C24 1.421(6) .
C21 H21 0.9300 .
C21 C22 1.416(7) .
C22 H22 0.9300 .
C22 C23 1.411(7) .
C23 H23 0.9300 .
C23 C24 1.421(6) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C25 C26 1.406(6) .
C26 H26 0.9300 .
C26 C27 1.366(7) .
C27 H27 0.9300 .
C27 C28 1.401(7) .
C28 C29 1.422(6) .
C28 C35 1.441(7) .
C29 C30 1.443(6) .
C30 C31 1.420(6) .
C31 C32 1.417(7) .
C31 C36 1.441(7) .
C32 H32 0.9300 .
C32 C33 1.366(7) .
C33 H33 0.9300 .
C33 C34 1.416(6) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C35 C36 1.348(7) .
C36 H36 0.9300 .
