#------------------------------------------------------------------------------
#$Date: 2019-11-23 23:48:53 +0200 (Sat, 23 Nov 2019) $
#$Revision: 235651 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/21/7702150.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_7702150
loop_
_publ_author_name
'Escobedo-Cruz, Francisco V'
'Hughbanks, Timothy'
_publ_section_title
;
 New coordination networks containing trinuclear lanthanide complexes and
 hexacyanometallates.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6831
_journal_page_last               6841
_journal_paper_doi               10.1039/c7dt02541f
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         '0.5(C60 H108 Fe2 N24 O18 Tb6)'
_chemical_formula_sum            'C30 H54 Fe N12 O9 Tb3'
_chemical_formula_weight         1259.46
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-02-15
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3461 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-02-16 deposited with the CCDC.
2018-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.359(3)
_cell_length_b                   18.917(3)
_cell_length_c                   14.106(2)
_cell_measurement_reflns_used    6546
_cell_measurement_temperature    150
_cell_measurement_theta_max      24.78
_cell_measurement_theta_min      2.19
_cell_volume                     4365.3(12)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       'Bruker-Axs ApexII'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.822
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.822
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            37251
_diffrn_reflns_point_group_measured_fraction_full 0.822
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.558
_diffrn_reflns_theta_min         2.153
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.186
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0929 before and 0.0670 after correction.
The Ratio of minimum to maximum transmission is 0.7996.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             2444
_exptl_crystal_size_max          0.127
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.042
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3353
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0259
_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)+(0.0187P)²+11.9238P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0558
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2864
_reflns_number_total             3353
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt02541f1.cif
_cod_data_source_block           C30H54N12O9Tb3Fe
_cod_original_cell_volume        4365.1(13)
_cod_database_code               7702150
_shelxl_version_number           2014-1
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: H1a(0.5) H1b(0.5) H2a(0.5) H2b(0.5) H3a(0.5) H3b(0.5)
3.a Rotating group:
 O1(H1a,H1b), O2(H2a,H2b), O3(H3a,H3b)
3.b Ternary CH refined with riding coordinates:
 C8AA(H8AA), C12(H12), C0AA(H0AA), C1AA(H1AA), C9AA(H9AA), C4AA(H4AA)
3.c Idealised Me refined as rotating group:
 C2AA(H2Aa,H2Ab,H2Ac), C3AA(H3Aa,H3Ab,H3Ac), C14(H14a,H14b,H14c), C5AA(H5Aa,
 H5Ab,H5Ac), C13(H13a,H13b,H13c), C6AA(H6Aa,H6Ab,H6Ac)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, 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
Tb3 Tb 0.83602(2) 0.7500 0.50862(2) 0.01314(10) Uani 1 2 d S T P
Tb2 Tb 0.67311(2) 0.7500 0.32480(2) 0.01730(11) Uani 1 2 d S T P
Tb1 Tb 0.61881(2) 0.7500 0.57899(2) 0.01740(10) Uani 1 2 d S T P
O4 O 0.73774(19) 0.81636(17) 0.5835(2) 0.0156(8) Uani 1 1 d . . .
O6 O 0.78218(19) 0.81663(17) 0.3828(2) 0.0153(8) Uani 1 1 d . . .
O5 O 0.6096(2) 0.81733(19) 0.4414(2) 0.0199(8) Uani 1 1 d . . .
N8 N 0.5925(3) 0.8869(2) 0.6180(3) 0.0244(11) Uani 1 1 d . . .
C8AA C 0.6235(3) 0.8918(3) 0.4458(4) 0.0231(13) Uani 1 1 d . . .
H8AA H 0.5706 0.9159 0.4309 0.028 Uiso 1 1 calc R . .
C12 C 0.7970(3) 0.9142(3) 0.4943(3) 0.0186(12) Uani 1 1 d . . .
H12 H 0.8012 0.9669 0.4956 0.022 Uiso 1 1 calc R . .
C0AA C 0.7366(3) 0.8909(3) 0.5698(4) 0.0192(12) Uani 1 1 d . . .
H0AA H 0.7527 0.9137 0.6310 0.023 Uiso 1 1 calc R . .
C1AA C 0.6858(3) 0.9152(3) 0.3720(3) 0.0210(12) Uani 1 1 d . . .
H1AA H 0.6852 0.9680 0.3685 0.025 Uiso 1 1 calc R . .
N7 N 0.8797(2) 0.8833(2) 0.5162(3) 0.0187(10) Uani 1 1 d . . .
N6 N 0.6619(3) 0.8864(2) 0.2770(3) 0.0225(10) Uani 1 1 d . . .
C2AA C 0.5796(3) 0.9112(3) 0.2500(4) 0.0320(14) Uani 1 1 d . . .
H2AA H 0.5672 0.8956 0.1853 0.048 Uiso 1 1 calc GR . .
H2AB H 0.5779 0.9630 0.2529 0.048 Uiso 1 1 calc GR . .
H2AC H 0.5391 0.8916 0.2939 0.048 Uiso 1 1 calc GR . .
C3AA C 0.9101(3) 0.9095(3) 0.6084(4) 0.0277(14) Uani 1 1 d . . .
H3AA H 0.8719 0.8958 0.6587 0.041 Uiso 1 1 calc GR . .
H3AB H 0.9146 0.9611 0.6063 0.041 Uiso 1 1 calc GR . .
H3AC H 0.9640 0.8890 0.6213 0.041 Uiso 1 1 calc GR . .
C14 C 0.9395(3) 0.9066(3) 0.4436(4) 0.0263(13) Uani 1 1 d . . .
H14A H 0.9947 0.8930 0.4634 0.039 Uiso 1 1 calc GR . .
H14B H 0.9366 0.9581 0.4367 0.039 Uiso 1 1 calc GR . .
H14C H 0.9266 0.8841 0.3828 0.039 Uiso 1 1 calc GR . .
C5AA C 0.7195(3) 0.9125(3) 0.2033(3) 0.0257(13) Uani 1 1 d . . .
H5AA H 0.7729 0.8897 0.2117 0.039 Uiso 1 1 calc GR . .
H5AB H 0.7257 0.9638 0.2093 0.039 Uiso 1 1 calc GR . .
H5AC H 0.6980 0.9010 0.1403 0.039 Uiso 1 1 calc GR . .
C9AA C 0.6502(3) 0.9156(3) 0.5449(3) 0.0213(13) Uani 1 1 d . . .
H9AA H 0.6486 0.9684 0.5475 0.026 Uiso 1 1 calc R . .
C4AA C 0.7730(3) 0.8910(3) 0.3946(3) 0.0174(12) Uani 1 1 d . . .
H4AA H 0.8107 0.9149 0.3489 0.021 Uiso 1 1 calc R . .
C13 C 0.5090(3) 0.9141(4) 0.6013(4) 0.0401(17) Uani 1 1 d . . .
H13A H 0.4892 0.8972 0.5398 0.060 Uiso 1 1 calc GR . .
H13B H 0.5099 0.9659 0.6015 0.060 Uiso 1 1 calc GR . .
H13C H 0.4726 0.8972 0.6516 0.060 Uiso 1 1 calc GR . .
C6AA C 0.6172(4) 0.9101(3) 0.7142(4) 0.0316(14) Uani 1 1 d . . .
H6AA H 0.5743 0.8975 0.7597 0.047 Uiso 1 1 calc GR . .
H6AB H 0.6250 0.9615 0.7145 0.047 Uiso 1 1 calc GR . .
H6AC H 0.6684 0.8868 0.7319 0.047 Uiso 1 1 calc GR . .
Fe1 Fe 0.65939(6) 0.7500 0.94661(7) 0.0177(2) Uani 1 2 d S T P
O1 O 0.4712(3) 0.7500 0.5613(4) 0.0449(18) Uani 1 2 d S T P
H1A H 0.4584 0.7593 0.5024 0.067 Uiso 0.5 1 d GR . .
H1B H 0.4501 0.7850 0.5935 0.067 Uiso 0.5 1 d GR . .
O2 O 0.5466(3) 0.7500 0.2359(4) 0.0330(14) Uani 1 2 d S T P
H2A H 0.5091 0.7231 0.2646 0.049 Uiso 0.5 1 d GR . .
H2B H 0.5534 0.7289 0.1798 0.049 Uiso 0.5 1 d GR . .
N1 N 0.5810(4) 0.7500 0.7482(4) 0.0217(14) Uani 1 2 d S T P
C1 C 0.6113(4) 0.7500 0.8216(5) 0.0183(17) Uani 1 2 d S T P
C5 C 0.6596(4) 0.8522(4) 0.9475(4) 0.0426(18) Uani 1 1 d . . .
N5 N 0.6599(6) 0.9131(4) 0.9500(5) 0.105(3) Uani 1 1 d . . .
N2 N 0.7176(4) 0.7500 0.1548(4) 0.0245(15) Uani 1 2 d S T P
C2 C 0.7003(5) 0.7500 0.0745(6) 0.0236(18) Uani 1 2 d S T P
O3 O 0.8996(3) 0.7500 0.6654(3) 0.0256(13) Uani 1 2 d S T P
H3A H 0.9468 0.7251 0.6653 0.038 Uiso 0.5 1 d GR . .
H3B H 0.8686 0.7263 0.7080 0.038 Uiso 0.5 1 d GR . .
C4 C 0.7641(6) 0.7500 0.8848(6) 0.061(4) Uani 1 2 d S T P
N4 N 0.8249(5) 0.7500 0.8452(6) 0.133(7) Uani 1 2 d S T P
N3 N 0.9847(4) 0.7500 0.4725(4) 0.0195(14) Uani 1 2 d S T P
C3 C 1.0512(5) 0.7500 0.5009(5) 0.0174(16) Uani 1 2 d S T P
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'
O O 0.0106 0.0060 '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
Tb1 Tb3 Tb2 59.821(14) . .
O4 Tb3 Tb2 79.58(8) . .
O4 Tb3 Tb2 79.58(8) 8_575 .
O4 Tb3 Tb1 37.08(8) 8_575 .
O4 Tb3 Tb1 37.08(8) . .
O4 Tb3 O4 66.24(16) . 8_575
O4 Tb3 O6 112.24(11) . 8_575
O4 Tb3 O6 77.99(11) 8_575 8_575
O4 Tb3 O6 77.99(11) . .
O4 Tb3 O6 112.24(11) 8_575 .
O4 Tb3 N7 134.19(12) . 8_575
O4 Tb3 N7 69.30(12) . .
O4 Tb3 N7 134.19(12) 8_575 .
O4 Tb3 N7 69.30(12) 8_575 8_575
O4 Tb3 O3 83.20(13) . .
O4 Tb3 O3 83.20(13) 8_575 .
O4 Tb3 N3 141.20(10) 8_575 .
O4 Tb3 N3 141.20(10) . .
O6 Tb3 Tb2 37.26(8) 8_575 .
O6 Tb3 Tb2 37.26(8) . .
O6 Tb3 Tb1 80.91(8) . .
O6 Tb3 Tb1 80.91(8) 8_575 .
O6 Tb3 O6 64.93(16) 8_575 .
O6 Tb3 N7 67.48(12) . .
O6 Tb3 N7 130.47(12) 8_575 .
O6 Tb3 N7 67.48(12) 8_575 8_575
O6 Tb3 N7 130.47(12) . 8_575
O6 Tb3 O3 147.52(8) 8_575 .
O6 Tb3 O3 147.52(8) . .
O6 Tb3 N3 102.24(14) . .
O6 Tb3 N3 102.24(14) 8_575 .
N7 Tb3 Tb2 102.92(9) . .
N7 Tb3 Tb2 102.92(9) 8_575 .
N7 Tb3 Tb1 104.55(9) . .
N7 Tb3 Tb1 104.55(9) 8_575 .
N7 Tb3 N7 148.03(18) 8_575 .
O3 Tb3 Tb2 159.41(12) . .
O3 Tb3 Tb1 99.59(12) . .
O3 Tb3 N7 81.21(9) . 8_575
O3 Tb3 N7 81.21(9) . .
O3 Tb3 N3 76.65(18) . .
N3 Tb3 Tb2 123.95(14) . .
N3 Tb3 Tb1 176.23(14) . .
N3 Tb3 N7 75.04(9) . 8_575
N3 Tb3 N7 75.04(9) . .
Tb1 Tb2 Tb3 59.700(13) . .
O6 Tb2 Tb3 37.55(8) 8_575 .
O6 Tb2 Tb3 37.55(8) . .
O6 Tb2 Tb1 80.99(8) 8_575 .
O6 Tb2 Tb1 80.99(8) . .
O6 Tb2 O6 65.41(15) . 8_575
O6 Tb2 N6 131.49(12) . 8_575
O6 Tb2 N6 131.49(12) 8_575 .
O6 Tb2 N6 67.63(12) 8_575 8_575
O6 Tb2 N6 67.63(12) . .
O6 Tb2 O2 146.71(8) 8_575 .
O6 Tb2 O2 146.71(8) . .
O6 Tb2 N2 96.53(14) . .
O6 Tb2 N2 96.53(14) 8_575 .
O5 Tb2 Tb3 80.04(8) . .
O5 Tb2 Tb3 80.04(8) 8_575 .
O5 Tb2 Tb1 37.44(8) . .
O5 Tb2 Tb1 37.44(8) 8_575 .
O5 Tb2 O6 78.33(11) . .
O5 Tb2 O6 78.33(11) 8_575 8_575
O5 Tb2 O6 112.94(11) 8_575 .
O5 Tb2 O6 112.94(11) . 8_575
O5 Tb2 O5 66.43(17) 8_575 .
O5 Tb2 N6 67.61(12) . .
O5 Tb2 N6 132.58(12) 8_575 .
O5 Tb2 N6 67.61(12) 8_575 8_575
O5 Tb2 N6 132.58(12) . 8_575
O5 Tb2 O2 89.09(14) . .
O5 Tb2 O2 89.09(14) 8_575 .
O5 Tb2 N2 143.76(10) 8_575 .
O5 Tb2 N2 143.76(10) . .
N6 Tb2 Tb3 103.01(9) 8_575 .
N6 Tb2 Tb3 103.01(9) . .
N6 Tb2 Tb1 103.21(9) . .
N6 Tb2 Tb1 103.21(9) 8_575 .
N6 Tb2 N6 149.67(18) . 8_575
O2 Tb2 Tb3 166.99(13) . .
O2 Tb2 Tb1 107.29(13) . .
O2 Tb2 N6 79.08(9) . 8_575
O2 Tb2 N6 79.08(9) . .
O2 Tb2 N2 75.67(19) . .
N2 Tb2 Tb3 117.34(14) . .
N2 Tb2 Tb1 177.04(14) . .
N2 Tb2 N6 77.19(9) . .
N2 Tb2 N6 77.19(9) . 8_575
Tb3 Tb1 Tb2 60.479(9) . .
O4 Tb1 Tb3 36.72(8) . .
O4 Tb1 Tb3 36.73(8) 8_575 .
O4 Tb1 Tb2 79.92(8) . .
O4 Tb1 Tb2 79.92(8) 8_575 .
O4 Tb1 O4 65.63(15) . 8_575
O4 Tb1 O5 77.34(11) 8_575 8_575
O4 Tb1 O5 111.98(11) 8_575 .
O4 Tb1 O5 111.98(11) . 8_575
O4 Tb1 O5 77.34(11) . .
O4 Tb1 N8 66.78(12) . .
O4 Tb1 N8 130.71(12) 8_575 .
O4 Tb1 N8 66.78(12) 8_575 8_575
O4 Tb1 N8 130.71(12) . 8_575
O4 Tb1 O1 146.97(8) . .
O4 Tb1 O1 146.97(8) 8_575 .
O4 Tb1 N1 100.59(14) . .
O4 Tb1 N1 100.59(14) 8_575 .
O5 Tb1 Tb3 80.68(8) 8_575 .
O5 Tb1 Tb3 80.68(8) . .
O5 Tb1 Tb2 37.42(8) 8_575 .
O5 Tb1 Tb2 37.42(8) . .
O5 Tb1 O5 66.39(17) 8_575 .
O5 Tb1 N8 68.41(12) 8_575 8_575
O5 Tb1 N8 68.41(12) . .
O5 Tb1 N8 133.57(13) . 8_575
O5 Tb1 N8 133.57(13) 8_575 .
O5 Tb1 O1 81.35(14) 8_575 .
O5 Tb1 O1 81.35(14) . .
O5 Tb1 N1 142.31(11) 8_575 .
O5 Tb1 N1 142.31(11) . .
N8 Tb1 Tb3 102.10(9) . .
N8 Tb1 Tb3 102.10(9) 8_575 .
N8 Tb1 Tb2 103.74(9) 8_575 .
N8 Tb1 Tb2 103.74(9) . .
N8 Tb1 N8 149.83(18) 8_575 .
O1 Tb1 Tb3 158.48(13) . .
O1 Tb1 Tb2 98.00(13) . .
O1 Tb1 N8 82.05(10) . .
O1 Tb1 N8 82.05(10) . 8_575
O1 Tb1 N1 81.4(2) . .
N1 Tb1 Tb3 120.13(14) . .
N1 Tb1 Tb2 179.39(14) . .
N1 Tb1 N8 76.19(9) . .
N1 Tb1 N8 76.19(9) . 8_575
Tb3 O4 Tb1 106.20(13) . .
C0AA O4 Tb3 119.2(3) . .
C0AA O4 Tb1 121.5(3) . .
Tb2 O6 Tb3 105.19(12) . .
C4AA O6 Tb3 118.8(3) . .
C4AA O6 Tb2 119.6(3) . .
Tb2 O5 Tb1 105.14(14) . .
C8AA O5 Tb2 120.0(3) . .
C8AA O5 Tb1 119.6(3) . .
C9AA N8 Tb1 96.2(3) . .
C13 N8 Tb1 116.8(4) . .
C13 N8 C9AA 110.3(4) . .
C13 N8 C6AA 107.1(4) . .
C6AA N8 Tb1 115.5(3) . .
C6AA N8 C9AA 110.6(4) . .
O5 C8AA C1AA 111.4(4) . .
O5 C8AA C9AA 112.0(4) . .
C1AA C8AA C9AA 110.3(4) . .
C0AA C12 C4AA 113.3(4) . .
N7 C12 C0AA 109.1(4) . .
N7 C12 C4AA 108.0(4) . .
O4 C0AA C12 112.0(4) . .
O4 C0AA C9AA 110.3(4) . .
C12 C0AA C9AA 110.5(4) . .
C8AA C1AA C4AA 113.2(4) . .
N6 C1AA C8AA 109.3(4) . .
N6 C1AA C4AA 108.7(4) . .
C12 N7 Tb3 96.9(3) . .
C3AA N7 Tb3 116.8(3) . .
C3AA N7 C12 110.7(4) . .
C3AA N7 C14 106.6(4) . .
C14 N7 Tb3 115.9(3) . .
C14 N7 C12 109.6(4) . .
C1AA N6 Tb2 96.2(3) . .
C2AA N6 Tb2 115.8(3) . .
C2AA N6 C1AA 110.7(4) . .
C2AA N6 C5AA 107.0(4) . .
C5AA N6 Tb2 116.9(3) . .
C5AA N6 C1AA 109.8(4) . .
N8 C9AA C8AA 110.0(4) . .
N8 C9AA C0AA 108.2(4) . .
C0AA C9AA C8AA 112.5(4) . .
O6 C4AA C12 111.4(4) . .
O6 C4AA C1AA 111.7(4) . .
C12 C4AA C1AA 110.3(4) . .
C1 Fe1 C5 90.37(17) . .
C1 Fe1 C5 90.38(17) . 8_575
C5 Fe1 C5 179.2(3) . 8_575
C2 Fe1 C1 176.3(3) 1_556 .
C2 Fe1 C5 89.62(17) 1_556 8_575
C2 Fe1 C5 89.62(17) 1_556 .
C4 Fe1 C1 87.1(3) . .
C4 Fe1 C5 90.1(2) . 8_575
C4 Fe1 C5 90.1(2) . .
C4 Fe1 C2 96.6(3) . 1_556
C3 Fe1 C1 88.6(3) 6_557 .
C3 Fe1 C5 89.9(2) 6_557 .
C3 Fe1 C5 89.9(2) 6_557 8_575
C3 Fe1 C2 87.7(3) 6_557 1_556
C3 Fe1 C4 175.7(3) 6_557 .
C1 N1 Tb1 139.9(6) . .
N1 C1 Fe1 178.5(6) . .
N5 C5 Fe1 178.6(6) . .
C2 N2 Tb2 149.1(6) . .
N2 C2 Fe1 173.7(7) . 1_554
N4 C4 Fe1 177.6(8) . .
C3 N3 Tb3 147.9(5) . .
N3 C3 Fe1 177.6(6) . 6_657
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb3 Tb2 3.7183(6) .
Tb3 Tb1 3.6893(7) .
Tb3 O4 2.297(3) .
Tb3 O4 2.297(3) 8_575
Tb3 O6 2.348(3) 8_575
Tb3 O6 2.348(3) .
Tb3 N7 2.623(4) .
Tb3 N7 2.623(4) 8_575
Tb3 O3 2.445(5) .
Tb3 N3 2.485(6) .
Tb2 Tb1 3.6939(8) .
Tb2 O6 2.333(3) .
Tb2 O6 2.333(3) 8_575
Tb2 O5 2.325(3) .
Tb2 O5 2.325(3) 8_575
Tb2 N6 2.673(4) .
Tb2 N6 2.673(4) 8_575
Tb2 O2 2.420(5) .
Tb2 N2 2.507(6) .
Tb1 O4 2.316(3) .
Tb1 O4 2.316(3) 8_575
Tb1 O5 2.326(3) 8_575
Tb1 O5 2.326(3) .
Tb1 N8 2.683(5) .
Tb1 N8 2.683(5) 8_575
Tb1 O1 2.428(5) .
Tb1 N1 2.465(6) .
O4 C0AA 1.423(6) .
O6 C4AA 1.425(6) .
O5 C8AA 1.428(6) .
N8 C9AA 1.499(6) .
N8 C13 1.479(7) .
N8 C6AA 1.482(7) .
C8AA C1AA 1.523(7) .
C8AA C9AA 1.533(7) .
C12 C0AA 1.519(7) .
C12 N7 1.505(6) .
C12 C4AA 1.524(7) .
C0AA C9AA 1.531(7) .
C1AA N6 1.499(6) .
C1AA C4AA 1.531(7) .
N7 C3AA 1.478(6) .
N7 C14 1.483(6) .
N6 C2AA 1.476(6) .
N6 C5AA 1.487(6) .
Fe1 C1 1.930(8) .
Fe1 C5 1.934(7) .
Fe1 C5 1.934(7) 8_575
Fe1 C2 1.924(8) 1_556
Fe1 C4 1.922(10) .
Fe1 C3 1.919(8) 6_557
N1 C1 1.149(9) .
C5 N5 1.152(9) .
N2 C2 1.167(9) .
C2 Fe1 1.924(8) 1_554
C4 N4 1.142(12) .
N3 C3 1.159(9) .
C3 Fe1 1.919(8) 6_657
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
O3 H3B N4 0.90 2.11 2.814(10) 133.9
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.134 0.250 0.950 133.7 31.1 3H2O
2 -0.134 0.750 0.050 133.7 30.5 3H2O
3 0.366 0.750 0.450 133.7 31.0 3H2O
4 0.634 0.250 0.550 133.7 30.7 3H2O
