#------------------------------------------------------------------------------
#$Date: 2017-03-04 15:13:39 +0200 (Sat, 04 Mar 2017) $
#$Revision: 193431 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/50/4345069.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_4345069
loop_
_publ_author_name
'Botezat, Olga'
'van Leusen, Jan'
'Kravtsov, Victor Ch'
'Kögerler, Paul'
'Baca, Svetlana G.'
_publ_section_title
;
 Ultralarge 3d/4f Coordination Wheels: From Carboxylate/Amino
 Alcohol-Supported {Fe4Ln2} to {Fe18Ln6} Rings.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1814
_journal_page_last               1822
_journal_paper_doi               10.1021/acs.inorgchem.6b02100
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C54 H106 Fe4 N16 O24 Tb2'
_chemical_formula_weight         1904.78
_chemical_name_systematic
;
 ?
;
_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   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                115.683(10)
_cell_angle_beta                 101.128(9)
_cell_angle_gamma                99.194(8)
_cell_formula_units_Z            1
_cell_length_a                   12.4023(13)
_cell_length_b                   13.4737(13)
_cell_length_c                   13.6951(15)
_cell_measurement_reflns_used    3279
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.8080
_cell_measurement_theta_min      3.0490
_cell_volume                     1945.5(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4623
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0963
_diffrn_reflns_av_unetI/netI     0.1294
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21615
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.064
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.598
_exptl_absorpt_correction_T_max  0.8531
_exptl_absorpt_correction_T_min  0.7008
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_description       plate
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.063
_refine_diff_density_max         1.755
_refine_diff_density_min         -1.233
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         6831
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1256
_refine_ls_R_factor_gt           0.0710
_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)+(0.0507P)²+4.8697P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1491
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4376
_reflns_number_total             6831
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b02100_si_005.cif
_cod_data_source_block           SB502
_cod_depositor_comments
'Adding full bibliography for 4345065--4345072.cif.'
_cod_database_code               4345069
_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.
;
_shelxl_version_number           2013-2
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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.50495(5) 0.17636(4) 0.27217(4) 0.03615(19) Uani 1 1 d . . . . .
Fe1 Fe 0.31673(13) -0.08503(11) 0.10550(11) 0.0331(4) Uani 1 1 d . . . . .
Fe2 Fe 0.68803(13) 0.25677(11) 0.14867(11) 0.0333(4) Uani 1 1 d . . . . .
C1 C 0.1636(10) -0.0425(9) 0.2594(9) 0.045(3) Uani 1 1 d . . . . .
C2 C 0.0400(10) -0.0937(9) 0.2507(9) 0.046(3) Uani 1 1 d . . . . .
C3 C 0.0245(11) -0.0518(11) 0.3680(9) 0.072(4) Uani 1 1 d . . . . .
H3A H 0.0770 -0.0746 0.4124 0.109 Uiso 1 1 calc R U . . .
H3B H -0.0544 -0.0856 0.3612 0.109 Uiso 1 1 calc R U . . .
H3C H 0.0410 0.0319 0.4062 0.109 Uiso 1 1 calc R U . . .
C4 C 0.0142(11) -0.2232(9) 0.1893(11) 0.072(4) Uani 1 1 d . . . . .
H4A H 0.0273 -0.2485 0.1150 0.108 Uiso 1 1 calc R U . . .
H4B H -0.0658 -0.2573 0.1793 0.108 Uiso 1 1 calc R U . . .
H4C H 0.0643 -0.2474 0.2341 0.108 Uiso 1 1 calc R U . . .
C5 C -0.0389(13) -0.0585(14) 0.1798(13) 0.099(5) Uani 1 1 d . . . . .
H5A H -0.0286 0.0242 0.2216 0.149 Uiso 1 1 calc R U . . .
H5B H -0.1184 -0.0992 0.1638 0.149 Uiso 1 1 calc R U . . .
H5C H -0.0207 -0.0779 0.1083 0.149 Uiso 1 1 calc R U . . .
C6 C 0.6955(9) 0.3346(9) -0.0275(9) 0.043(3) Uani 1 1 d . . . . .
C7 C 0.7096(13) 0.4337(10) -0.0539(9) 0.071(4) Uani 1 1 d D . . . .
C8 C 0.6720(12) 0.5312(9) 0.0192(11) 0.069(4) Uani 1 1 d . . . . .
H8A H 0.7337 0.5811 0.0899 0.104 Uiso 1 1 calc R U . . .
H8B H 0.6044 0.5024 0.0365 0.104 Uiso 1 1 calc DR U . . .
H8C H 0.6530 0.5747 -0.0202 0.104 Uiso 1 1 calc R U . . .
C9 C 0.8423(14) 0.4830(16) -0.014(2) 0.093(6) Uani 0.68(2) 1 d D U P A 1
H9A H 0.8625 0.5437 -0.0339 0.140 Uiso 0.68(2) 1 calc R U P A 1
H9B H 0.8769 0.4217 -0.0512 0.140 Uiso 0.68(2) 1 calc R U P A 1
H9C H 0.8707 0.5146 0.0685 0.140 Uiso 0.68(2) 1 calc R U P A 1
C9' C 0.792(5) 0.435(4) -0.124(5) 0.089(6) Uani 0.32(2) 1 d D U P A 2
H9'1 H 0.7840 0.4920 -0.1491 0.134 Uiso 0.32(2) 1 calc R U P A 2
H9'2 H 0.7732 0.3592 -0.1897 0.134 Uiso 0.32(2) 1 calc R U P A 2
H9'3 H 0.8703 0.4551 -0.0768 0.134 Uiso 0.32(2) 1 calc R U P A 2
C10 C 0.703(4) 0.393(2) -0.1783(14) 0.088(6) Uani 0.49(2) 1 d D U P A 1
H10A H 0.6230 0.3615 -0.2246 0.132 Uiso 0.49(2) 1 calc R U P A 1
H10B H 0.7431 0.3331 -0.2031 0.132 Uiso 0.49(2) 1 calc R U P A 1
H10C H 0.7395 0.4573 -0.1870 0.132 Uiso 0.49(2) 1 calc R U P A 1
C10' C 0.6035(19) 0.3850(18) -0.1602(18) 0.090(6) Uani 0.51(2) 1 d D U P A 2
H10D H 0.5342 0.3898 -0.1363 0.135 Uiso 0.51(2) 1 calc DR U P A 2
H10E H 0.5975 0.3048 -0.2112 0.135 Uiso 0.51(2) 1 calc R U P A 2
H10F H 0.6124 0.4299 -0.2000 0.135 Uiso 0.51(2) 1 calc R U P A 2
C11 C 0.8293(10) 0.4646(10) 0.3644(11) 0.060(3) Uani 1 1 d . . . . .
C12 C 0.9129(12) 0.5751(11) 0.3840(11) 0.067(4) Uani 1 1 d . . . . .
C13 C 0.8398(12) 0.6301(11) 0.3271(11) 0.080(4) Uani 1 1 d . . . . .
H13A H 0.8096 0.5782 0.2453 0.121 Uiso 1 1 calc R U . . .
H13B H 0.8875 0.7030 0.3410 0.121 Uiso 1 1 calc R U . . .
H13C H 0.7761 0.6437 0.3593 0.121 Uiso 1 1 calc R U . . .
C14 C 1.0047(12) 0.5364(11) 0.3210(12) 0.084(5) Uani 1 1 d . . . . .
H14A H 1.0655 0.5260 0.3702 0.126 Uiso 1 1 calc R U . . .
H14B H 1.0375 0.5951 0.3029 0.126 Uiso 1 1 calc R U . . .
H14C H 0.9681 0.4638 0.2508 0.126 Uiso 1 1 calc R U . . .
C15 C 0.9607(11) 0.6611(9) 0.5096(10) 0.068(4) Uani 1 1 d . . . . .
H15A H 0.8978 0.6718 0.5433 0.102 Uiso 1 1 calc R U . . .
H15B H 1.0023 0.7344 0.5191 0.102 Uiso 1 1 calc R U . . .
H15C H 1.0129 0.6323 0.5474 0.102 Uiso 1 1 calc R U . . .
C16 C 0.5743(9) 0.0463(8) 0.4243(8) 0.042(3) Uani 1 1 d . . . . .
H16A H 0.5349 0.0903 0.4776 0.051 Uiso 1 1 calc R U . . .
H16B H 0.6232 0.0138 0.4617 0.051 Uiso 1 1 calc R U . . .
C17 C 0.4862(9) -0.0505(8) 0.3171(8) 0.040(3) Uani 1 1 d . . . . .
H17A H 0.5220 -0.1109 0.2776 0.048 Uiso 1 1 calc R U . . .
H17B H 0.4231 -0.0848 0.3372 0.048 Uiso 1 1 calc R U . . .
C18 C 0.7173(10) 0.0649(8) 0.3278(9) 0.044(3) Uani 1 1 d . . . . .
H18A H 0.6718 -0.0145 0.2716 0.053 Uiso 1 1 calc R U . . .
H18B H 0.7844 0.0611 0.3772 0.053 Uiso 1 1 calc R U . . .
C19 C 0.7573(9) 0.1272(8) 0.2667(8) 0.038(3) Uani 1 1 d . . . . .
H19A H 0.8187 0.1981 0.3213 0.046 Uiso 1 1 calc R U . . .
H19B H 0.7889 0.0781 0.2081 0.046 Uiso 1 1 calc R U . . .
C20 C 0.7185(9) 0.2281(8) 0.5027(8) 0.041(3) Uani 1 1 d . . . . .
H20A H 0.7905 0.2571 0.4907 0.049 Uiso 1 1 calc R U . . .
H20B H 0.7383 0.2076 0.5638 0.049 Uiso 1 1 calc R U . . .
C21 C 0.6594(10) 0.3213(9) 0.5396(9) 0.052(3) Uani 1 1 d . . . . .
H21A H 0.5959 0.2986 0.5664 0.062 Uiso 1 1 calc R U . . .
H21B H 0.7140 0.3924 0.6035 0.062 Uiso 1 1 calc R U . . .
C22 C 0.2931(9) 0.2380(8) 0.1357(8) 0.044(3) Uani 1 1 d . . . . .
H22A H 0.3386 0.2544 0.0899 0.052 Uiso 1 1 calc R U . . .
H22B H 0.2264 0.2691 0.1302 0.052 Uiso 1 1 calc R U . . .
C23 C 0.2521(10) 0.1095(8) 0.0898(9) 0.046(3) Uani 1 1 d . . . . .
H23A H 0.1907 0.0918 0.1213 0.056 Uiso 1 1 calc R U . . .
H23B H 0.2205 0.0710 0.0063 0.056 Uiso 1 1 calc R U . . .
C24 C 0.4361(10) 0.4083(8) 0.2911(10) 0.052(3) Uani 1 1 d . . . . .
H24A H 0.4769 0.4459 0.3731 0.063 Uiso 1 1 calc R U . . .
H24B H 0.3870 0.4554 0.2787 0.063 Uiso 1 1 calc R U . . .
C25 C 0.5237(10) 0.4026(8) 0.2246(9) 0.046(3) Uani 1 1 d . . . . .
H25A H 0.4864 0.3914 0.1485 0.055 Uiso 1 1 calc R U . . .
H25B H 0.5859 0.4750 0.2651 0.055 Uiso 1 1 calc R U . . .
C26 C 0.2903(10) 0.3015(9) 0.3327(9) 0.050(3) Uani 1 1 d . . . . .
H26A H 0.2685 0.3742 0.3570 0.060 Uiso 1 1 calc R U . . .
H26B H 0.2194 0.2375 0.2905 0.060 Uiso 1 1 calc R U . . .
C27 C 0.3502(10) 0.2961(8) 0.4334(9) 0.049(3) Uani 1 1 d . . . . .
H27A H 0.4122 0.3679 0.4833 0.059 Uiso 1 1 calc R U . . .
H27B H 0.2959 0.2902 0.4763 0.059 Uiso 1 1 calc R U . . .
N1 N 0.6470(7) 0.1241(6) 0.3970(6) 0.036(2) Uani 1 1 d . . . . .
N2 N 0.3641(8) 0.2942(7) 0.2562(7) 0.044(2) Uani 1 1 d . . . . .
N3 N 0.2086(8) -0.1711(6) -0.0595(6) 0.032(2) Uani 1 1 d . . . . .
N4 N 0.1022(12) -0.2003(9) -0.0901(8) 0.067(3) Uani 1 1 d . . . . .
N5 N 0.0057(12) -0.2214(14) -0.1179(11) 0.125(6) Uani 1 1 d . . . . .
N6 N 0.4289(8) -0.1272(7) 0.0051(7) 0.0439(18) Uani 1 1 d . . . . .
N7 N 0.5160(10) -0.1517(7) 0.0416(7) 0.0439(18) Uani 1 1 d . . . . .
N8 N 0.5996(10) -0.1750(9) 0.0802(8) 0.067(3) Uani 1 1 d . . . . .
O1 O 0.1828(6) -0.0767(5) 0.1640(5) 0.0423(18) Uani 1 1 d . . . . .
O2 O 0.2307(7) 0.0271(6) 0.3530(6) 0.058(2) Uani 1 1 d . . . . .
O3 O 0.6920(6) 0.3589(5) 0.0721(5) 0.0416(18) Uani 1 1 d . . . . .
O4 O 0.6923(6) 0.2369(5) -0.1040(5) 0.0396(18) Uani 1 1 d . . . . .
O5 O 0.8201(7) 0.3743(5) 0.2730(6) 0.050(2) Uani 1 1 d . . . . .
O6 O 0.7809(7) 0.4802(6) 0.4423(6) 0.056(2) Uani 1 1 d . . . . .
O7 O 0.4422(6) -0.0077(5) 0.2444(5) 0.0382(17) Uani 1 1 d . . . . .
O8 O 0.6657(6) 0.1547(5) 0.2157(5) 0.0352(17) Uani 1 1 d . . . . .
O9 O 0.6153(6) 0.3424(5) 0.4478(5) 0.0432(19) Uani 1 1 d . . . . .
H9 H 0.6623 0.3998 0.4464 0.052 Uiso 1 1 d R U . . .
O10 O 0.3445(6) 0.0685(5) 0.1202(5) 0.0317(16) Uani 1 1 d . . . . .
O11 O 0.5690(6) 0.3091(5) 0.2146(5) 0.0380(17) Uani 1 1 d . . . . .
O12 O 0.3979(6) 0.2008(5) 0.4045(5) 0.0415(18) Uani 1 1 d . . . . .
H12 H 0.3456 0.1366 0.3874 0.050 Uiso 1 1 d R U . . .
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'
Tb Tb -0.1723 4.1537 '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
O8 Tb1 O10 110.2(2) . .
O8 Tb1 O7 96.8(2) . .
O10 Tb1 O7 67.4(2) . .
O8 Tb1 O11 67.4(2) . .
O10 Tb1 O11 97.0(2) . .
O7 Tb1 O11 153.3(2) . .
O8 Tb1 O12 152.8(2) . .
O10 Tb1 O12 92.2(2) . .
O7 Tb1 O12 77.3(2) . .
O11 Tb1 O12 126.6(2) . .
O8 Tb1 O9 91.0(2) . .
O10 Tb1 O9 154.1(2) . .
O7 Tb1 O9 126.4(2) . .
O11 Tb1 O9 77.0(2) . .
O12 Tb1 O9 72.6(2) . .
O8 Tb1 N2 133.1(2) . .
O10 Tb1 N2 67.8(2) . .
O7 Tb1 N2 121.6(3) . .
O11 Tb1 N2 66.5(2) . .
O12 Tb1 N2 69.0(2) . .
O9 Tb1 N2 86.9(3) . .
O8 Tb1 N1 67.5(2) . .
O10 Tb1 N1 132.6(2) . .
O7 Tb1 N1 66.1(2) . .
O11 Tb1 N1 121.5(2) . .
O12 Tb1 N1 86.2(2) . .
O9 Tb1 N1 68.6(2) . .
N2 Tb1 N1 149.6(2) . .
O8 Tb1 Fe1 103.36(15) . .
O10 Tb1 Fe1 33.99(15) . .
O7 Tb1 Fe1 33.61(17) . .
O11 Tb1 Fe1 126.35(16) . .
O12 Tb1 Fe1 86.43(16) . .
O9 Tb1 Fe1 155.81(15) . .
N2 Tb1 Fe1 96.8(2) . .
N1 Tb1 Fe1 98.79(16) . .
O8 Tb1 Fe2 34.16(15) . .
O10 Tb1 Fe2 101.33(14) . .
O7 Tb1 Fe2 125.06(15) . .
O11 Tb1 Fe2 33.87(15) . .
O12 Tb1 Fe2 157.02(15) . .
O9 Tb1 Fe2 87.74(14) . .
N2 Tb1 Fe2 98.93(17) . .
N1 Tb1 Fe2 97.80(16) . .
Fe1 Tb1 Fe2 115.05(3) . .
O7 Fe1 O10 82.1(3) . .
O7 Fe1 O1 101.8(3) . .
O10 Fe1 O1 95.2(3) . .
O7 Fe1 O4 91.1(3) . 2_655
O10 Fe1 O4 172.9(3) . 2_655
O1 Fe1 O4 88.3(3) . 2_655
O7 Fe1 N3 168.2(3) . .
O10 Fe1 N3 96.8(3) . .
O1 Fe1 N3 90.0(3) . .
O4 Fe1 N3 89.4(3) 2_655 .
O7 Fe1 N6 92.0(3) . .
O10 Fe1 N6 91.1(3) . .
O1 Fe1 N6 165.5(3) . .
O4 Fe1 N6 86.9(3) 2_655 .
N3 Fe1 N6 76.3(3) . .
O7 Fe1 Tb1 41.42(17) . .
O10 Fe1 Tb1 40.98(19) . .
O1 Fe1 Tb1 104.95(19) . .
O4 Fe1 Tb1 132.0(2) 2_655 .
N3 Fe1 Tb1 135.2(2) . .
N6 Fe1 Tb1 88.4(2) . .
O11 Fe2 O5 97.8(3) . .
O11 Fe2 O8 81.9(3) . .
O5 Fe2 O8 96.7(3) . .
O11 Fe2 O3 93.6(3) . .
O5 Fe2 O3 88.3(3) . .
O8 Fe2 O3 173.7(3) . .
O11 Fe2 N3 169.0(3) . 2_655
O5 Fe2 N3 92.5(3) . 2_655
O8 Fe2 N3 93.1(3) . 2_655
O3 Fe2 N3 90.6(3) . 2_655
O11 Fe2 N6 93.7(3) . 2_655
O5 Fe2 N6 167.7(3) . 2_655
O8 Fe2 N6 89.2(3) . 2_655
O3 Fe2 N6 86.6(3) . 2_655
N3 Fe2 N6 76.5(3) 2_655 2_655
O11 Fe2 Tb1 42.00(17) . .
O5 Fe2 Tb1 106.1(2) . .
O8 Fe2 Tb1 40.7(2) . .
O3 Fe2 Tb1 134.0(2) . .
N3 Fe2 Tb1 130.8(2) 2_655 .
N6 Fe2 Tb1 85.3(2) 2_655 .
O2 C1 O1 127.3(11) . .
O2 C1 C2 119.3(9) . .
O1 C1 C2 113.4(10) . .
C4 C2 C5 108.4(11) . .
C4 C2 C3 110.6(9) . .
C5 C2 C3 111.0(10) . .
C4 C2 C1 108.4(9) . .
C5 C2 C1 108.0(9) . .
C3 C2 C1 110.3(10) . .
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 . .
O4 C6 O3 125.7(9) . .
O4 C6 C7 118.1(8) . .
O3 C6 C7 116.1(9) . .
C8 C7 C6 114.6(9) . .
C8 C7 C9' 127.2(18) . .
C6 C7 C9' 115.2(18) . .
C8 C7 C10 126.7(15) . .
C6 C7 C10 111.4(12) . .
C8 C7 C9 102.8(12) . .
C6 C7 C9 102.0(11) . .
C10 C7 C9 92.5(19) . .
C8 C7 C10' 96.0(14) . .
C6 C7 C10' 100.1(12) . .
C9' C7 C10' 92(3) . .
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 C9' H9'1 109.5 . .
C7 C9' H9'2 109.5 . .
H9'1 C9' H9'2 109.5 . .
C7 C9' H9'3 109.5 . .
H9'1 C9' H9'3 109.5 . .
H9'2 C9' H9'3 109.5 . .
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 . .
C7 C10' H10D 109.5 . .
C7 C10' H10E 109.5 . .
H10D C10' H10E 109.5 . .
C7 C10' H10F 109.5 . .
H10D C10' H10F 109.5 . .
H10E C10' H10F 109.5 . .
O6 C11 O5 131.3(10) . .
O6 C11 C12 114.1(10) . .
O5 C11 C12 114.7(11) . .
C15 C12 C11 111.0(10) . .
C15 C12 C13 107.0(11) . .
C11 C12 C13 105.9(11) . .
C15 C12 C14 115.5(11) . .
C11 C12 C14 107.0(10) . .
C13 C12 C14 109.9(10) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C12 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N1 C16 C17 110.7(7) . .
N1 C16 H16A 109.5 . .
C17 C16 H16A 109.5 . .
N1 C16 H16B 109.5 . .
C17 C16 H16B 109.5 . .
H16A C16 H16B 108.1 . .
O7 C17 C16 109.8(7) . .
O7 C17 H17A 109.7 . .
C16 C17 H17A 109.7 . .
O7 C17 H17B 109.7 . .
C16 C17 H17B 109.7 . .
H17A C17 H17B 108.2 . .
N1 C18 C19 110.8(8) . .
N1 C18 H18A 109.5 . .
C19 C18 H18A 109.5 . .
N1 C18 H18B 109.5 . .
C19 C18 H18B 109.5 . .
H18A C18 H18B 108.1 . .
O8 C19 C18 110.0(8) . .
O8 C19 H19A 109.7 . .
C18 C19 H19A 109.7 . .
O8 C19 H19B 109.7 . .
C18 C19 H19B 109.7 . .
H19A C19 H19B 108.2 . .
N1 C20 C21 112.5(9) . .
N1 C20 H20A 109.1 . .
C21 C20 H20A 109.1 . .
N1 C20 H20B 109.1 . .
C21 C20 H20B 109.1 . .
H20A C20 H20B 107.8 . .
O9 C21 C20 110.7(8) . .
O9 C21 H21A 109.5 . .
C20 C21 H21A 109.5 . .
O9 C21 H21B 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 108.1 . .
N2 C22 C23 110.2(8) . .
N2 C22 H22A 109.6 . .
C23 C22 H22A 109.6 . .
N2 C22 H22B 109.6 . .
C23 C22 H22B 109.6 . .
H22A C22 H22B 108.1 . .
O10 C23 C22 109.8(9) . .
O10 C23 H23A 109.7 . .
C22 C23 H23A 109.7 . .
O10 C23 H23B 109.7 . .
C22 C23 H23B 109.7 . .
H23A C23 H23B 108.2 . .
N2 C24 C25 111.9(8) . .
N2 C24 H24A 109.2 . .
C25 C24 H24A 109.2 . .
N2 C24 H24B 109.2 . .
C25 C24 H24B 109.2 . .
H24A C24 H24B 107.9 . .
O11 C25 C24 108.2(8) . .
O11 C25 H25A 110.1 . .
C24 C25 H25A 110.1 . .
O11 C25 H25B 110.1 . .
C24 C25 H25B 110.1 . .
H25A C25 H25B 108.4 . .
C27 C26 N2 111.3(9) . .
C27 C26 H26A 109.4 . .
N2 C26 H26A 109.4 . .
C27 C26 H26B 109.4 . .
N2 C26 H26B 109.4 . .
H26A C26 H26B 108.0 . .
O12 C27 C26 112.3(8) . .
O12 C27 H27A 109.1 . .
C26 C27 H27A 109.1 . .
O12 C27 H27B 109.1 . .
C26 C27 H27B 109.1 . .
H27A C27 H27B 107.9 . .
C18 N1 C20 111.6(8) . .
C18 N1 C16 111.4(7) . .
C20 N1 C16 110.1(7) . .
C18 N1 Tb1 107.1(6) . .
C20 N1 Tb1 110.8(6) . .
C16 N1 Tb1 105.6(6) . .
C24 N2 C22 111.3(8) . .
C24 N2 C26 110.5(7) . .
C22 N2 C26 110.8(8) . .
C24 N2 Tb1 105.3(6) . .
C22 N2 Tb1 107.9(5) . .
C26 N2 Tb1 111.0(6) . .
N4 N3 Fe1 127.2(6) . .
N4 N3 Fe2 125.8(7) . 2_655
Fe1 N3 Fe2 101.6(4) . 2_655
N5 N4 N3 176.3(16) . .
N7 N6 Fe2 116.2(6) . 2_655
N7 N6 Fe1 118.2(6) . .
Fe2 N6 Fe1 99.7(4) 2_655 .
N8 N7 N6 177.8(9) . .
C1 O1 Fe1 137.6(8) . .
C6 O3 Fe2 129.4(6) . .
C6 O4 Fe1 132.1(6) . 2_655
C11 O5 Fe2 132.8(8) . .
C17 O7 Fe1 128.8(5) . .
C17 O7 Tb1 126.2(5) . .
Fe1 O7 Tb1 105.0(3) . .
C19 O8 Fe2 122.1(5) . .
C19 O8 Tb1 125.6(5) . .
Fe2 O8 Tb1 105.1(3) . .
C21 O9 Tb1 115.8(5) . .
C21 O9 H9 114.2 . .
Tb1 O9 H9 119.2 . .
C23 O10 Fe1 120.6(6) . .
C23 O10 Tb1 125.1(5) . .
Fe1 O10 Tb1 105.0(3) . .
C25 O11 Fe2 130.6(6) . .
C25 O11 Tb1 125.2(5) . .
Fe2 O11 Tb1 104.1(3) . .
C27 O12 Tb1 115.5(5) . .
C27 O12 H12 111.2 . .
Tb1 O12 H12 114.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O8 2.290(6) .
Tb1 O10 2.294(6) .
Tb1 O7 2.313(6) .
Tb1 O11 2.337(6) .
Tb1 O12 2.389(6) .
Tb1 O9 2.398(6) .
Tb1 N2 2.580(9) .
Tb1 N1 2.608(8) .
Tb1 Fe1 3.3780(15) .
Tb1 Fe2 3.3874(13) .
Fe1 O7 1.936(7) .
Fe1 O10 1.955(6) .
Fe1 O1 1.977(6) .
Fe1 O4 2.023(6) 2_655
Fe1 N3 2.076(8) .
Fe1 N6 2.112(8) .
Fe2 O11 1.947(6) .
Fe2 O5 1.961(7) .
Fe2 O8 1.970(6) .
Fe2 O3 2.061(6) .
Fe2 N3 2.079(8) 2_655
Fe2 N6 2.100(9) 2_655
C1 O2 1.230(12) .
C1 O1 1.269(11) .
C1 C2 1.536(15) .
C2 C4 1.516(14) .
C2 C5 1.518(17) .
C2 C3 1.518(13) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 O4 1.266(11) .
C6 O3 1.269(11) .
C6 C7 1.520(14) .
C7 C8 1.476(15) .
C7 C9' 1.527(10) .
C7 C10 1.528(10) .
C7 C9 1.561(10) .
C7 C10' 1.562(10) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C9' H9'1 0.9800 .
C9' H9'2 0.9800 .
C9' H9'3 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C10' H10D 0.9800 .
C10' H10E 0.9800 .
C10' H10F 0.9800 .
C11 O6 1.279(13) .
C11 O5 1.282(13) .
C11 C12 1.555(15) .
C12 C15 1.520(16) .
C12 C13 1.556(17) .
C12 C14 1.578(16) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 N1 1.489(11) .
C16 C17 1.522(13) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 O7 1.418(11) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 N1 1.477(11) .
C18 C19 1.511(12) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 O8 1.404(11) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 N1 1.481(12) .
C20 C21 1.503(13) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 O9 1.434(12) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 N2 1.488(13) .
C22 C23 1.517(13) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 O10 1.417(12) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 N2 1.466(12) .
C24 C25 1.537(13) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 O11 1.423(11) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.471(15) .
C26 N2 1.502(11) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 O12 1.432(12) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
N3 N4 1.245(14) .
N3 Fe2 2.079(8) 2_655
N4 N5 1.131(15) .
N6 N7 1.255(13) .
N6 Fe2 2.100(9) 2_655
N7 N8 1.221(12) .
O4 Fe1 2.023(6) 2_655
O9 H9 0.9001 .
O12 H12 0.9001 .
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
O9 H9 O6 0.90 1.71 2.575(9) 160.9
O12 H12 O2 0.90 1.70 2.593(9) 170.7
