#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:28:08 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229101 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/04/7230442.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_7230442
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 Nd O8'
_chemical_formula_sum            'C36 H25 Fe2 N2 Nd O8'
_chemical_formula_weight         869.52
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2018-04-05
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_audit_update_record
;
2018-04-07 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                94.5620(10)
_cell_angle_beta                 109.2130(10)
_cell_angle_gamma                117.492(2)
_cell_formula_units_Z            2
_cell_length_a                   11.6308(11)
_cell_length_b                   12.1047(12)
_cell_length_c                   13.7228(13)
_cell_measurement_reflns_used    4300
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.982
_cell_measurement_theta_min      2.891
_cell_volume                     1555.4(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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.980
_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  0.0282
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10151
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.370
_diffrn_reflns_theta_min         2.107
_exptl_absorpt_coefficient_mu    2.624
_exptl_absorpt_correction_T_max  0.8175
_exptl_absorpt_correction_T_min  0.5599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             862
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.532
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0366
_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)+(0.0370P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0841
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5981
_reflns_number_total             7387
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce00233a2.cif
_cod_data_source_block           151017f
_cod_depositor_comments
'Adding full bibliography for 7230440--7230465.cif.'
_cod_database_code               7230442
_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   0.818
_shelx_estimated_absorpt_t_min   0.560
_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), C8(H8), C9(H9), C10(H10), C11(H11), 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
Nd1 Nd 0.19860(2) 0.64064(2) 0.61589(2) 0.02289(7) Uani 1 1 d .
Fe1 Fe 0.15095(6) 0.24041(5) 0.74903(4) 0.02684(13) Uani 1 1 d .
Fe2 Fe 0.22649(6) 0.34484(5) 0.24966(5) 0.02961(13) Uani 1 1 d .
O1 O 0.0524(3) 0.4098(2) 0.5542(2) 0.0322(6) Uani 1 1 d .
O2 O -0.1307(3) 0.2104(2) 0.4713(2) 0.0345(6) Uani 1 1 d .
O3 O 0.2229(3) 0.5744(3) 0.7875(2) 0.0348(6) Uani 1 1 d .
O4 O 0.4189(3) 0.5979(3) 0.9115(2) 0.0450(8) Uani 1 1 d .
H4 H 0.4557 0.5566 0.9023 0.067 Uiso 1 1 calc R
O5 O 0.2091(3) 0.5831(3) 0.4483(2) 0.0366(7) Uani 1 1 d .
O6 O -0.0002(3) 0.4024(3) 0.3379(2) 0.0312(6) Uani 1 1 d .
O7 O 0.5798(3) 0.3691(3) 0.3173(2) 0.0380(7) Uani 1 1 d .
O8 O 0.4299(3) 0.2328(3) 0.1510(2) 0.0438(7) Uani 1 1 d .
N1 N 0.4317(3) 0.8554(3) 0.6229(3) 0.0315(7) Uani 1 1 d .
N2 N 0.3167(3) 0.8587(3) 0.7668(3) 0.0317(7) Uani 1 1 d .
C1 C -0.0028(4) 0.2877(3) 0.5366(3) 0.0260(8) Uani 1 1 d .
C2 C 0.0863(4) 0.2358(4) 0.5906(3) 0.0262(8) Uani 1 1 d .
C3 C 0.0364(4) 0.1069(4) 0.6018(3) 0.0321(9) Uani 1 1 d .
H3 H -0.0583 0.0404 0.5755 0.039 Uiso 1 1 calc R
C4 C 0.1568(5) 0.0984(4) 0.6601(3) 0.0369(10) Uani 1 1 d .
H4A H 0.1546 0.0254 0.6785 0.044 Uiso 1 1 calc R
C5 C 0.2808(4) 0.2206(4) 0.6854(3) 0.0344(9) Uani 1 1 d .
H5 H 0.3740 0.2412 0.7229 0.041 Uiso 1 1 calc R
C6 C 0.2393(4) 0.3062(4) 0.6440(3) 0.0303(8) Uani 1 1 d .
H6 H 0.3001 0.3926 0.6502 0.036 Uiso 1 1 calc R
C7 C 0.2844(4) 0.5318(4) 0.8498(3) 0.0297(8) Uani 1 1 d .
C8 C 0.0551(4) 0.3139(4) 0.8099(3) 0.0326(9) Uani 1 1 d .
H8 H -0.0107 0.3343 0.7701 0.039 Uiso 1 1 calc R
C9 C 0.0231(5) 0.1929(4) 0.8315(3) 0.0367(10) Uani 1 1 d .
H9 H -0.0673 0.1201 0.8090 0.044 Uiso 1 1 calc R
C10 C 0.1543(5) 0.2028(4) 0.8940(3) 0.0378(10) Uani 1 1 d .
H10 H 0.1641 0.1373 0.9195 0.045 Uiso 1 1 calc R
C11 C 0.2670(4) 0.3286(4) 0.9107(3) 0.0328(9) Uani 1 1 d .
H11 H 0.3636 0.3601 0.9480 0.039 Uiso 1 1 calc R
C12 C 0.2059(4) 0.3990(4) 0.8598(3) 0.0282(8) Uani 1 1 d .
C13 C 0.1264(4) 0.4904(4) 0.3618(3) 0.0255(8) Uani 1 1 d .
C14 C 0.1836(4) 0.4851(4) 0.2797(3) 0.0274(8) Uani 1 1 d .
C15 C 0.1007(5) 0.4122(4) 0.1707(3) 0.0344(9) Uani 1 1 d .
H15 H 0.0018 0.3655 0.1369 0.041 Uiso 1 1 calc R
C16 C 0.1937(5) 0.4221(4) 0.1217(3) 0.0408(10) Uani 1 1 d .
H16 H 0.1662 0.3832 0.0503 0.049 Uiso 1 1 calc R
C17 C 0.3354(5) 0.5013(4) 0.1997(4) 0.0399(10) Uani 1 1 d .
H17 H 0.4171 0.5228 0.1889 0.048 Uiso 1 1 calc R
C18 C 0.3307(4) 0.5426(4) 0.2979(3) 0.0338(9) Uani 1 1 d .
H18 H 0.4088 0.5969 0.3622 0.041 Uiso 1 1 calc R
C19 C 0.4567(4) 0.2861(4) 0.2463(3) 0.0327(9) Uani 1 1 d .
C20 C 0.3319(4) 0.2472(4) 0.2716(3) 0.0329(9) Uani 1 1 d .
C21 C 0.1861(5) 0.1617(4) 0.1962(4) 0.0415(11) Uani 1 1 d .
H21 H 0.1545 0.1172 0.1256 0.050 Uiso 1 1 calc R
C22 C 0.0996(5) 0.1583(5) 0.2500(5) 0.0513(13) Uani 1 1 d .
H22 H 0.0006 0.1110 0.2200 0.062 Uiso 1 1 calc R
C23 C 0.1877(6) 0.2382(5) 0.3562(5) 0.0574(15) Uani 1 1 d .
H23 H 0.1567 0.2520 0.4078 0.069 Uiso 1 1 calc R
C24 C 0.3309(5) 0.2939(5) 0.3708(4) 0.0447(11) Uani 1 1 d .
H24 H 0.4106 0.3507 0.4335 0.054 Uiso 1 1 calc R
C25 C 0.4921(4) 0.8524(4) 0.5566(4) 0.0379(10) Uani 1 1 d .
H25 H 0.4496 0.7754 0.5042 0.046 Uiso 1 1 calc R
C26 C 0.6170(5) 0.9597(5) 0.5614(4) 0.0497(13) Uani 1 1 d .
H26 H 0.6571 0.9527 0.5145 0.060 Uiso 1 1 calc R
C27 C 0.6780(5) 1.0738(5) 0.6358(4) 0.0515(13) Uani 1 1 d .
H27 H 0.7588 1.1464 0.6387 0.062 Uiso 1 1 calc R
C28 C 0.6187(4) 1.0818(4) 0.7084(4) 0.0432(11) Uani 1 1 d .
C29 C 0.4944(4) 0.9675(4) 0.6995(3) 0.0332(9) Uani 1 1 d .
C30 C 0.4322(4) 0.9714(4) 0.7740(3) 0.0331(9) Uani 1 1 d .
C31 C 0.4934(5) 1.0881(4) 0.8533(4) 0.0436(11) Uani 1 1 d .
C32 C 0.4292(5) 1.0859(5) 0.9244(4) 0.0534(13) Uani 1 1 d .
H32 H 0.4656 1.1611 0.9769 0.064 Uiso 1 1 calc R
C33 C 0.3132(5) 0.9735(5) 0.9167(4) 0.0494(12) Uani 1 1 d .
H33 H 0.2699 0.9709 0.9633 0.059 Uiso 1 1 calc R
C34 C 0.2615(5) 0.8624(4) 0.8367(3) 0.0398(10) Uani 1 1 d .
H34 H 0.1832 0.7861 0.8323 0.048 Uiso 1 1 calc R
C35 C 0.6760(5) 1.1979(5) 0.7897(5) 0.0589(15) Uani 1 1 d .
H35 H 0.7565 1.2729 0.7952 0.071 Uiso 1 1 calc R
C36 C 0.6170(5) 1.2010(4) 0.8576(5) 0.0601(15) Uani 1 1 d .
H36 H 0.6570 1.2783 0.9089 0.072 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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 Nd1 O1 75.24(9) . 2_566
O1 Nd1 O2 123.51(9) . 2_566
O1 Nd1 O3 76.85(9) . .
O1 Nd1 O5 75.03(9) . .
O1 Nd1 O6 77.31(9) . 2_566
O1 Nd1 O7 91.63(9) . 2_666
O1 Nd1 N1 146.42(10) . .
O1 Nd1 N2 149.06(10) . .
O1 Nd1 C1 99.89(9) . 2_566
O1 Nd1 C1 24.65(8) 2_566 2_566
O2 Nd1 O1 48.40(8) 2_566 2_566
O2 Nd1 N1 69.04(9) 2_566 .
O2 Nd1 N2 72.16(9) 2_566 .
O2 Nd1 C1 23.88(8) 2_566 2_566
O3 Nd1 O1 128.07(8) . 2_566
O3 Nd1 O2 137.91(9) . 2_566
O3 Nd1 N1 116.15(9) . .
O3 Nd1 N2 75.34(9) . .
O3 Nd1 C1 136.40(9) . 2_566
O5 Nd1 O1 71.35(9) . 2_566
O5 Nd1 O2 82.81(10) . 2_566
O5 Nd1 O3 139.12(10) . .
O5 Nd1 O6 132.08(9) . 2_566
O5 Nd1 O7 79.80(10) . 2_666
O5 Nd1 N1 76.30(10) . .
O5 Nd1 N2 135.83(10) . .
O5 Nd1 C1 77.79(10) . 2_566
O6 Nd1 O1 64.16(8) 2_566 2_566
O6 Nd1 O2 80.89(9) 2_566 2_566
O6 Nd1 O3 67.51(9) 2_566 .
O6 Nd1 O7 139.38(9) 2_566 2_666
O6 Nd1 N1 135.91(10) 2_566 .
O6 Nd1 N2 79.75(9) 2_566 .
O6 Nd1 C1 69.39(9) 2_566 2_566
O7 Nd1 O1 150.48(9) 2_666 2_566
O7 Nd1 O2 134.67(9) 2_666 2_566
O7 Nd1 O3 71.94(9) 2_666 .
O7 Nd1 N1 66.27(9) 2_666 .
O7 Nd1 N2 92.43(10) 2_666 .
O7 Nd1 C1 151.12(10) 2_666 2_566
N1 Nd1 O1 111.33(8) . 2_566
N1 Nd1 C1 90.73(9) . 2_566
N2 Nd1 O1 112.52(9) . 2_566
N2 Nd1 N1 61.06(10) . .
N2 Nd1 C1 91.07(10) . 2_566
C2 Fe1 C3 41.09(14) . .
C2 Fe1 C4 68.48(15) . .
C2 Fe1 C5 68.40(15) . .
C2 Fe1 C6 41.29(14) . .
C2 Fe1 C9 125.28(16) . .
C2 Fe1 C10 163.10(17) . .
C2 Fe1 C11 154.73(16) . .
C2 Fe1 C12 119.30(15) . .
C3 Fe1 C4 40.41(15) . .
C3 Fe1 C5 67.93(16) . .
C3 Fe1 C9 107.64(17) . .
C3 Fe1 C10 126.28(17) . .
C3 Fe1 C11 163.06(16) . .
C4 Fe1 C10 109.08(17) . .
C5 Fe1 C4 40.09(16) . .
C5 Fe1 C10 121.28(17) . .
C6 Fe1 C3 68.88(16) . .
C6 Fe1 C4 68.10(16) . .
C6 Fe1 C5 40.30(15) . .
C6 Fe1 C9 163.03(16) . .
C6 Fe1 C10 154.80(16) . .
C6 Fe1 C11 119.96(16) . .
C8 Fe1 C2 106.51(16) . .
C8 Fe1 C3 119.46(16) . .
C8 Fe1 C4 154.62(17) . .
C8 Fe1 C5 163.26(16) . .
C8 Fe1 C6 125.51(16) . .
C8 Fe1 C9 40.53(16) . .
C8 Fe1 C10 68.11(17) . .
C8 Fe1 C11 68.82(16) . .
C8 Fe1 C12 40.97(15) . .
C9 Fe1 C4 120.76(17) . .
C9 Fe1 C5 155.31(17) . .
C9 Fe1 C10 40.41(16) . .
C11 Fe1 C4 126.36(16) . .
C11 Fe1 C5 108.56(16) . .
C11 Fe1 C9 68.19(17) . .
C11 Fe1 C10 40.10(16) . .
C12 Fe1 C3 154.52(15) . .
C12 Fe1 C4 163.46(16) . .
C12 Fe1 C5 126.34(16) . .
C12 Fe1 C6 107.28(15) . .
C12 Fe1 C9 68.28(16) . .
C12 Fe1 C10 67.90(16) . .
C12 Fe1 C11 40.90(15) . .
C14 Fe2 C15 40.66(15) . .
C14 Fe2 C16 68.38(16) . .
C14 Fe2 C17 69.01(16) . .
C14 Fe2 C18 41.34(15) . .
C14 Fe2 C20 158.83(16) . .
C14 Fe2 C21 157.84(16) . .
C14 Fe2 C22 121.69(17) . .
C14 Fe2 C23 106.23(18) . .
C14 Fe2 C24 121.56(17) . .
C15 Fe2 C16 40.36(16) . .
C15 Fe2 C17 68.10(17) . .
C15 Fe2 C18 68.44(16) . .
C15 Fe2 C21 123.33(18) . .
C15 Fe2 C22 109.14(18) . .
C15 Fe2 C23 123.96(18) . .
C17 Fe2 C16 40.14(17) . .
C18 Fe2 C16 67.98(17) . .
C18 Fe2 C17 40.73(16) . .
C18 Fe2 C21 160.11(16) . .
C18 Fe2 C22 156.97(19) . .
C18 Fe2 C23 120.7(2) . .
C20 Fe2 C15 158.96(16) . .
C20 Fe2 C16 122.94(17) . .
C20 Fe2 C17 107.16(17) . .
C20 Fe2 C18 122.26(16) . .
C20 Fe2 C21 41.20(16) . .
C20 Fe2 C22 68.46(17) . .
C20 Fe2 C23 68.63(18) . .
C20 Fe2 C24 41.32(17) . .
C21 Fe2 C16 109.47(18) . .
C21 Fe2 C17 124.55(18) . .
C22 Fe2 C16 126.0(2) . .
C22 Fe2 C17 161.5(2) . .
C22 Fe2 C21 40.43(18) . .
C23 Fe2 C16 161.1(2) . .
C23 Fe2 C17 156.7(2) . .
C23 Fe2 C21 68.3(2) . .
C23 Fe2 C22 40.2(2) . .
C24 Fe2 C15 158.92(17) . .
C24 Fe2 C16 157.93(18) . .
C24 Fe2 C17 121.30(19) . .
C24 Fe2 C18 105.50(19) . .
C24 Fe2 C21 69.08(19) . .
C24 Fe2 C22 68.1(2) . .
C24 Fe2 C23 40.43(18) . .
Nd1 O1 Nd1 104.76(9) . 2_566
C1 O1 Nd1 167.7(2) . .
C1 O1 Nd1 87.5(2) . 2_566
C1 O2 Nd1 102.3(2) . 2_566
C7 O3 Nd1 143.1(3) . .
C7 O4 H4 109.5 . .
C13 O5 Nd1 135.6(2) . .
C13 O6 Nd1 140.3(2) . 2_566
C19 O7 Nd1 129.8(3) . 2_666
C25 N1 Nd1 121.8(3) . .
C25 N1 C29 118.1(3) . .
C29 N1 Nd1 120.0(3) . .
C30 N2 Nd1 122.3(3) . .
C34 N2 Nd1 120.2(3) . .
C34 N2 C30 117.4(4) . .
O1 C1 Nd1 67.8(2) . 2_566
O1 C1 C2 119.2(3) . .
O2 C1 Nd1 53.78(18) . 2_566
O2 C1 O1 121.1(3) . .
O2 C1 C2 119.7(3) . .
C2 C1 Nd1 168.5(2) . 2_566
C1 C2 Fe1 124.9(3) . .
C3 C2 Fe1 69.7(2) . .
C3 C2 C1 126.4(3) . .
C3 C2 C6 107.2(3) . .
C6 C2 Fe1 69.4(2) . .
C6 C2 C1 126.4(3) . .
Fe1 C3 H3 125.8 . .
C2 C3 Fe1 69.2(2) . .
C2 C3 H3 125.9 . .
C4 C3 Fe1 70.6(2) . .
C4 C3 C2 108.1(3) . .
C4 C3 H3 125.9 . .
Fe1 C4 H4A 126.7 . .
C3 C4 Fe1 69.0(2) . .
C3 C4 H4A 125.9 . .
C5 C4 Fe1 69.9(2) . .
C5 C4 C3 108.1(3) . .
C5 C4 H4A 125.9 . .
Fe1 C5 H5 127.0 . .
C4 C5 Fe1 70.0(2) . .
C4 C5 H5 125.7 . .
C6 C5 Fe1 68.9(2) . .
C6 C5 C4 108.6(3) . .
C6 C5 H5 125.7 . .
Fe1 C6 H6 125.5 . .
C2 C6 Fe1 69.3(2) . .
C2 C6 H6 126.1 . .
C5 C6 Fe1 70.8(2) . .
C5 C6 C2 107.9(3) . .
C5 C6 H6 126.1 . .
O3 C7 O4 123.5(4) . .
O3 C7 C12 121.2(3) . .
O4 C7 C12 115.2(3) . .
Fe1 C8 H8 125.2 . .
C9 C8 Fe1 70.7(2) . .
C9 C8 H8 126.0 . .
C9 C8 C12 108.0(4) . .
C12 C8 Fe1 69.8(2) . .
C12 C8 H8 126.0 . .
Fe1 C9 H9 126.6 . .
C8 C9 Fe1 68.8(2) . .
C8 C9 H9 126.1 . .
C8 C9 C10 107.8(4) . .
C10 C9 Fe1 70.1(2) . .
C10 C9 H9 126.1 . .
Fe1 C10 H10 127.1 . .
C9 C10 Fe1 69.5(2) . .
C9 C10 H10 125.7 . .
C11 C10 Fe1 69.3(2) . .
C11 C10 C9 108.6(4) . .
C11 C10 H10 125.7 . .
Fe1 C11 H11 125.6 . .
C10 C11 Fe1 70.6(2) . .
C10 C11 H11 126.1 . .
C10 C11 C12 107.7(3) . .
C12 C11 Fe1 69.2(2) . .
C12 C11 H11 126.1 . .
C7 C12 Fe1 121.4(3) . .
C8 C12 Fe1 69.3(2) . .
C8 C12 C7 125.3(3) . .
C8 C12 C11 107.9(3) . .
C11 C12 Fe1 69.9(2) . .
C11 C12 C7 126.5(3) . .
O5 C13 C14 117.5(3) . .
O6 C13 O5 126.4(3) . .
O6 C13 C14 116.1(3) . .
C13 C14 Fe2 121.0(3) . .
C15 C14 Fe2 70.3(2) . .
C15 C14 C13 125.5(3) . .
C15 C14 C18 107.5(3) . .
C18 C14 Fe2 70.0(2) . .
C18 C14 C13 126.9(3) . .
Fe2 C15 H15 126.3 . .
C14 C15 Fe2 69.0(2) . .
C14 C15 H15 125.7 . .
C14 C15 C16 108.5(4) . .
C16 C15 Fe2 70.5(2) . .
C16 C15 H15 125.7 . .
Fe2 C16 H16 127.0 . .
C15 C16 Fe2 69.1(2) . .
C15 C16 H16 125.8 . .
C17 C16 Fe2 69.7(2) . .
C17 C16 C15 108.4(4) . .
C17 C16 H16 125.8 . .
Fe2 C17 H17 126.1 . .
C16 C17 Fe2 70.2(2) . .
C16 C17 H17 126.1 . .
C16 C17 C18 107.9(4) . .
C18 C17 Fe2 69.2(2) . .
C18 C17 H17 126.1 . .
Fe2 C18 H18 126.7 . .
C14 C18 Fe2 68.7(2) . .
C14 C18 H18 126.2 . .
C17 C18 Fe2 70.1(2) . .
C17 C18 C14 107.7(4) . .
C17 C18 H18 126.2 . .
O7 C19 O8 124.8(4) . .
O7 C19 C20 119.5(4) . .
O8 C19 C20 115.7(4) . .
C19 C20 Fe2 122.1(3) . .
C21 C20 Fe2 70.1(2) . .
C21 C20 C19 125.0(4) . .
C24 C20 Fe2 69.3(2) . .
C24 C20 C19 127.3(4) . .
C24 C20 C21 107.5(4) . .
Fe2 C21 H21 126.8 . .
C20 C21 Fe2 68.7(2) . .
C20 C21 H21 126.5 . .
C22 C21 Fe2 69.6(3) . .
C22 C21 C20 107.1(4) . .
C22 C21 H21 126.5 . .
Fe2 C22 H22 126.3 . .
C21 C22 Fe2 70.0(2) . .
C21 C22 H22 125.4 . .
C23 C22 Fe2 69.9(3) . .
C23 C22 C21 109.1(4) . .
C23 C22 H22 125.4 . .
Fe2 C23 H23 126.6 . .
C22 C23 Fe2 69.9(3) . .
C22 C23 H23 125.8 . .
C22 C23 C24 108.4(4) . .
C24 C23 Fe2 69.2(3) . .
C24 C23 H23 125.8 . .
Fe2 C24 H24 125.9 . .
C20 C24 Fe2 69.3(2) . .
C20 C24 H24 126.0 . .
C23 C24 Fe2 70.3(3) . .
C23 C24 C20 107.9(4) . .
C23 C24 H24 126.0 . .
N1 C25 H25 118.3 . .
N1 C25 C26 123.4(5) . .
C26 C25 H25 118.3 . .
C25 C26 H26 120.6 . .
C27 C26 C25 118.8(5) . .
C27 C26 H26 120.6 . .
C26 C27 H27 120.0 . .
C26 C27 C28 119.9(4) . .
C28 C27 H27 120.0 . .
C27 C28 C29 117.4(4) . .
C27 C28 C35 123.8(4) . .
C29 C28 C35 118.8(5) . .
N1 C29 C28 122.3(4) . .
N1 C29 C30 118.8(3) . .
C28 C29 C30 119.0(4) . .
N2 C30 C29 117.7(4) . .
N2 C30 C31 122.3(4) . .
C31 C30 C29 120.0(4) . .
C30 C31 C36 118.9(5) . .
C32 C31 C30 117.5(4) . .
C32 C31 C36 123.7(5) . .
C31 C32 H32 119.9 . .
C33 C32 C31 120.2(4) . .
C33 C32 H32 119.9 . .
C32 C33 H33 120.9 . .
C32 C33 C34 118.2(5) . .
C34 C33 H33 120.9 . .
N2 C34 C33 124.4(4) . .
N2 C34 H34 117.8 . .
C33 C34 H34 117.8 . .
C28 C35 H35 119.1 . .
C36 C35 C28 121.8(4) . .
C36 C35 H35 119.1 . .
C31 C36 H36 119.2 . .
C35 C36 C31 121.6(5) . .
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
Nd1 O1 2.389(3) .
Nd1 O1 2.827(3) 2_566
Nd1 O2 2.518(3) 2_566
Nd1 O3 2.517(3) .
Nd1 O5 2.408(3) .
Nd1 O6 2.429(3) 2_566
Nd1 O7 2.497(3) 2_666
Nd1 N1 2.720(3) .
Nd1 N2 2.656(3) .
Nd1 C1 3.049(4) 2_566
Fe1 C2 2.039(4) .
Fe1 C3 2.047(4) .
Fe1 C4 2.068(4) .
Fe1 C5 2.067(4) .
Fe1 C6 2.042(4) .
Fe1 C8 2.035(4) .
Fe1 C9 2.060(4) .
Fe1 C10 2.068(4) .
Fe1 C11 2.050(4) .
Fe1 C12 2.041(4) .
Fe2 C14 2.027(4) .
Fe2 C15 2.044(4) .
Fe2 C16 2.063(4) .
Fe2 C17 2.056(4) .
Fe2 C18 2.044(4) .
Fe2 C20 2.035(4) .
Fe2 C21 2.055(4) .
Fe2 C22 2.050(4) .
Fe2 C23 2.050(4) .
Fe2 C24 2.036(4) .
O1 Nd1 2.827(3) 2_566
O1 C1 1.273(4) .
O2 Nd1 2.518(3) 2_566
O2 C1 1.263(4) .
O3 C7 1.232(5) .
O4 H4 0.8200 .
O4 C7 1.292(4) .
O5 C13 1.278(4) .
O6 Nd1 2.429(3) 2_566
O6 C13 1.261(4) .
O7 Nd1 2.497(3) 2_666
O7 C19 1.267(5) .
O8 C19 1.279(5) .
N1 C25 1.327(5) .
N1 C29 1.353(5) .
N2 C30 1.369(5) .
N2 C34 1.327(5) .
C1 Nd1 3.049(4) 2_566
C1 C2 1.479(5) .
C2 C3 1.434(5) .
C2 C6 1.439(5) .
C3 H3 0.9300 .
C3 C4 1.421(6) .
C4 H4A 0.9300 .
C4 C5 1.417(6) .
C5 H5 0.9300 .
C5 C6 1.416(5) .
C6 H6 0.9300 .
C7 C12 1.483(5) .
C8 H8 0.9300 .
C8 C9 1.419(6) .
C8 C12 1.427(5) .
C9 H9 0.9300 .
C9 C10 1.426(6) .
C10 H10 0.9300 .
C10 C11 1.412(6) .
C11 H11 0.9300 .
C11 C12 1.430(5) .
C13 C14 1.495(5) .
C14 C15 1.414(5) .
C14 C18 1.437(5) .
C15 H15 0.9300 .
C15 C16 1.417(6) .
C16 H16 0.9300 .
C16 C17 1.413(6) .
C17 H17 0.9300 .
C17 C18 1.427(6) .
C18 H18 0.9300 .
C19 C20 1.476(5) .
C20 C21 1.439(6) .
C20 C24 1.436(6) .
C21 H21 0.9300 .
C21 C22 1.419(6) .
C22 H22 0.9300 .
C22 C23 1.409(7) .
C23 H23 0.9300 .
C23 C24 1.412(6) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C25 C26 1.409(6) .
C26 H26 0.9300 .
C26 C27 1.359(7) .
C27 H27 0.9300 .
C27 C28 1.405(7) .
C28 C29 1.425(5) .
C28 C35 1.435(7) .
C29 C30 1.444(6) .
C30 C31 1.415(6) .
C31 C32 1.407(7) .
C31 C36 1.433(7) .
C32 H32 0.9300 .
C32 C33 1.368(7) .
C33 H33 0.9300 .
C33 C34 1.399(6) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C35 C36 1.334(8) .
C36 H36 0.9300 .
