#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:28:08 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229101 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/04/7230464.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_7230464
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 H26 Fe3 O13 Tb2, 0.3(C2 H6 O)'
_chemical_formula_sum            'C36.6 H27.8 Fe3 O13.3 Tb2'
_chemical_formula_weight         1165.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-03-24
_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                90
_cell_angle_beta                 90.7520(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3873(12)
_cell_length_b                   10.9087(9)
_cell_length_c                   21.6106(17)
_cell_measurement_reflns_used    4307
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.659
_cell_measurement_theta_min      2.343
_cell_volume                     3391.4(5)
_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 0.995
_diffrn_measured_fraction_theta_max 0.969
_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  0.0959
_diffrn_reflns_av_unetI/netI     0.1214
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20548
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.298
_diffrn_reflns_theta_min         2.343
_exptl_absorpt_coefficient_mu    5.442
_exptl_absorpt_correction_T_max  0.4956
_exptl_absorpt_correction_T_min  0.2747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2247
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.714
_refine_diff_density_min         -2.256
_refine_diff_density_rms         0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         8174
_refine_ls_number_restraints     960
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0609
_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)+(0.0461P)²+16.5478P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1549
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5146
_reflns_number_total             8174
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce00233a2.cif
_cod_data_source_block           150904d
_cod_depositor_comments
'Adding full bibliography for 7230440--7230465.cif.'
_cod_original_formula_sum        'C36.60 H27.80 Fe3 O13.30 Tb2'
_cod_database_code               7230464
_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   0.496
_shelx_estimated_absorpt_t_min   0.275
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C37-C38
 1.52 with sigma of 0.02
 C37-O14
 1.42 with sigma of 0.02
 O14-C38
 2.42 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C37 \\sim C38 \\sim O14: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.01
Uanis(C38) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(C37) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Fe3A)=Sof(C26A)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28A)=Sof(C29A)=
 Sof(H29A)=Sof(C30A)=Sof(H30A)=Sof(C32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=
 Sof(H34A)=Sof(C35A)=Sof(H35A)=Sof(C36A)=Sof(H36A)=1-FVAR(1)
 Sof(Fe3)=Sof(C26)=Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29)=
 Sof(C30)=Sof(H30)=Sof(C32)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34)=Sof(C35)=
 Sof(H35)=Sof(C36)=Sof(H36)=FVAR(1)
 Sof(O14)=Sof(H14)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C38)=Sof(H38A)=Sof(H38B)=
 Sof(H38C)=FVAR(2)
6.a Rotating group:
 O13(H13A,H13B)
6.b Ternary CH refined with riding coordinates:
 C34(H34)
6.c Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B)
6.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), 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),
  C27(H27), C27A(H27A), C28(H28), C28A(H28A), C29(H29), C29A(H29A), C30(H30),
 C30A(H30A), C33(H33), C33A(H33A), C34A(H34A), C35(H35), C35A(H35A), C36(H36),
 C36A(H36A)
6.e Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C)
6.f Idealised tetrahedral OH refined as rotating group:
 O14(H14)
;
_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.88380(3) 0.41684(5) 0.51607(2) 0.02027(13) Uani 1 1 d . U . . .
Tb2 Tb 0.36543(3) 0.64434(5) 0.51637(2) 0.02753(15) Uani 1 1 d . U . . .
Fe1 Fe 0.89168(10) 0.37135(15) 0.27540(6) 0.0278(4) Uani 1 1 d . U . . .
Fe2 Fe 0.81418(10) 0.89330(14) 0.49187(6) 0.0238(3) Uani 1 1 d . U . . .
Fe3 Fe 0.6042(5) 0.4813(8) 0.7107(3) 0.0282(14) Uani 0.53(2) 1 d . U P A 1
Fe3A Fe 0.6094(7) 0.5311(14) 0.7100(4) 0.046(2) Uani 0.47(2) 1 d . U P A 2
O1 O 0.9571(5) 0.3391(6) 0.4320(3) 0.0252(15) Uani 1 1 d . U . . .
O2 O 1.0715(5) 0.4605(7) 0.3992(3) 0.0256(15) Uani 1 1 d . U . . .
O3 O 0.7692(5) 0.4407(7) 0.4308(3) 0.0263(15) Uani 1 1 d . U . . .
O4 O 0.6944(5) 0.2885(7) 0.3857(3) 0.0330(18) Uani 1 1 d . U . . .
O5 O 0.9281(5) 0.5945(6) 0.4696(3) 0.0261(15) Uani 1 1 d . U . . .
O6 O 1.0234(5) 0.7281(7) 0.4293(3) 0.0272(16) Uani 1 1 d . U . . .
O7 O 0.6557(5) 1.1522(8) 0.5215(4) 0.042(2) Uani 1 1 d . U . . .
O8 O 0.7893(5) 1.2417(7) 0.5105(3) 0.0342(17) Uani 1 1 d . U . . .
O9 O 0.7375(5) 0.4539(8) 0.5606(3) 0.0392(19) Uani 1 1 d . U . . .
O10 O 0.6387(6) 0.6008(10) 0.5474(4) 0.061(3) Uani 1 1 d . U . . .
O11 O 0.5395(5) 0.3542(8) 0.5666(4) 0.0397(19) Uani 1 1 d . U . . .
O12 O 0.4376(5) 0.5052(8) 0.5754(3) 0.0387(19) Uani 1 1 d . U . . .
O13 O 0.4962(5) 0.7573(8) 0.5565(4) 0.049(2) Uani 1 1 d . U . . .
H13A H 0.4524 0.7757 0.5876 0.073 Uiso 1 1 d GR . . . .
H13B H 0.5141 0.6774 0.5666 0.073 Uiso 1 1 d GR . . . .
O14 O 0.514(2) 1.017(3) 0.5776(9) 0.042(7) Uani 0.300(11) 1 d D U P B -1
H14 H 0.5372 1.0847 0.5835 0.062 Uiso 0.300(11) 1 calc GR . P B -1
C0AA C 0.8640(7) 0.7760(10) 0.4271(4) 0.0263(19) Uani 1 1 d . U . . .
C1 C 1.0111(7) 0.3810(10) 0.3911(4) 0.0234(19) Uani 1 1 d . U . . .
C2 C 1.0004(7) 0.3239(10) 0.3307(4) 0.0261(19) Uani 1 1 d . U . . .
C3 C 1.0333(7) 0.3684(11) 0.2724(5) 0.032(2) Uani 1 1 d . U . . .
H3 H 1.0725 0.4350 0.2665 0.039 Uiso 1 1 calc R . . . .
C4 C 0.9957(8) 0.2935(12) 0.2260(5) 0.039(2) Uani 1 1 d . U . . .
H4 H 1.0063 0.3026 0.1839 0.047 Uiso 1 1 calc R . . . .
C5 C 0.9414(8) 0.2053(12) 0.2513(5) 0.040(2) Uani 1 1 d . U . . .
H5 H 0.9092 0.1448 0.2295 0.048 Uiso 1 1 calc R . . . .
C6 C 0.9418(8) 0.2210(11) 0.3176(5) 0.036(2) Uani 1 1 d . U . . .
H6 H 0.9102 0.1735 0.3462 0.043 Uiso 1 1 calc R . . . .
C7 C 0.7470(7) 0.3789(10) 0.3815(4) 0.026(2) Uani 1 1 d . U . . .
C8 C 0.7768(7) 0.4239(11) 0.3206(5) 0.029(2) Uani 1 1 d . U . . .
C9 C 0.8319(8) 0.5264(11) 0.3076(5) 0.034(2) Uani 1 1 d . U . . .
H9 H 0.8585 0.5785 0.3369 0.041 Uiso 1 1 calc R . . . .
C10 C 0.8406(8) 0.5379(12) 0.2424(5) 0.042(2) Uani 1 1 d . U . . .
H10 H 0.8721 0.5992 0.2214 0.051 Uiso 1 1 calc R . . . .
C11 C 0.7928(8) 0.4398(12) 0.2161(5) 0.041(2) Uani 1 1 d . U . . .
H11 H 0.7879 0.4242 0.1739 0.049 Uiso 1 1 calc R . . . .
C12 C 0.7527(8) 0.3667(12) 0.2630(5) 0.036(2) Uani 1 1 d . U . . .
H12 H 0.7176 0.2958 0.2574 0.044 Uiso 1 1 calc R . . . .
C13 C 0.9429(7) 0.6951(9) 0.4420(4) 0.0210(18) Uani 1 1 d . U . . .
C37 C 0.5004(15) 0.9997(16) 0.5162(9) 0.047(7) Uani 0.300(11) 1 d D U P B -1
H37A H 0.4425 1.0452 0.5157 0.056 Uiso 0.300(11) 1 calc R . P B -1
H37B H 0.4801 0.9156 0.5215 0.056 Uiso 0.300(11) 1 calc R . P B -1
C38 C 0.502(2) 0.9894(19) 0.4492(10) 0.047(8) Uani 0.300(11) 1 d D U P B -1
H38A H 0.5627 1.0109 0.4347 0.070 Uiso 0.300(11) 1 calc GR . P B -1
H38B H 0.4567 1.0438 0.4313 0.070 Uiso 0.300(11) 1 calc GR . P B -1
H38C H 0.4879 0.9066 0.4373 0.070 Uiso 0.300(11) 1 calc GR . P B -1
C15 C 0.8677(8) 0.8982(10) 0.4062(5) 0.034(2) Uani 1 1 d . U . . .
H15 H 0.9212 0.9402 0.3952 0.041 Uiso 1 1 calc R . . . .
C16 C 0.7767(8) 0.9461(12) 0.4047(5) 0.039(2) Uani 1 1 d . U . . .
H16 H 0.7595 1.0245 0.3921 0.047 Uiso 1 1 calc R . . . .
C17 C 0.7682(7) 0.7477(11) 0.4408(5) 0.033(2) Uani 1 1 d . U . . .
H17 H 0.7453 0.6744 0.4564 0.040 Uiso 1 1 calc R . . . .
C18 C 0.7168(8) 0.8536(12) 0.4257(5) 0.042(2) Uani 1 1 d . U . . .
H18 H 0.6527 0.8612 0.4291 0.050 Uiso 1 1 calc R . . . .
C19 C 0.7430(7) 1.1480(10) 0.5261(5) 0.027(2) Uani 1 1 d . U . . .
C20 C 0.7890(7) 1.0379(10) 0.5476(4) 0.0250(19) Uani 1 1 d . U . . .
C21 C 0.7474(7) 0.9283(10) 0.5709(5) 0.030(2) Uani 1 1 d . U . . .
H21 H 0.6842 0.9157 0.5769 0.036 Uiso 1 1 calc R . . . .
C22 C 0.8187(7) 0.8430(11) 0.5831(4) 0.031(2) Uani 1 1 d . U . . .
H22 H 0.8107 0.7650 0.5995 0.037 Uiso 1 1 calc R . . . .
C23 C 0.9038(8) 0.8951(10) 0.5664(4) 0.030(2) Uani 1 1 d . U . . .
H23 H 0.9614 0.8569 0.5690 0.036 Uiso 1 1 calc R . . . .
C24 C 0.8869(7) 1.0173(10) 0.5448(5) 0.029(2) Uani 1 1 d . U . . .
H24 H 0.9314 1.0728 0.5314 0.035 Uiso 1 1 calc R . . . .
C25 C 0.6921(6) 0.5469(11) 0.5824(5) 0.029(2) Uani 1 1 d . U . . .
C26 C 0.7001(18) 0.545(2) 0.6514(12) 0.031(4) Uani 0.53(2) 1 d . U P A 1
C26A C 0.695(2) 0.591(3) 0.6448(15) 0.044(4) Uani 0.47(2) 1 d . U P A 2
C27 C 0.7408(14) 0.458(3) 0.6894(9) 0.032(4) Uani 0.53(2) 1 d . U P A 1
H27 H 0.7690 0.3863 0.6758 0.038 Uiso 0.53(2) 1 calc R . P A 1
C27A C 0.747(2) 0.538(4) 0.6924(12) 0.050(5) Uani 0.47(2) 1 d . U P A 2
H27A H 0.7874 0.4727 0.6877 0.060 Uiso 0.47(2) 1 calc R . P A 2
C28 C 0.7332(15) 0.493(3) 0.7500(10) 0.041(4) Uani 0.53(2) 1 d . U P A 1
H28 H 0.7529 0.4490 0.7846 0.049 Uiso 0.53(2) 1 calc R . P A 1
C28A C 0.729(2) 0.597(4) 0.7483(14) 0.054(5) Uani 0.47(2) 1 d . U P A 2
H28A H 0.7521 0.5771 0.7875 0.065 Uiso 0.47(2) 1 calc R . P A 2
C29 C 0.6876(18) 0.615(3) 0.7499(12) 0.045(4) Uani 0.53(2) 1 d . U P A 1
H29 H 0.6757 0.6618 0.7847 0.054 Uiso 0.53(2) 1 calc R . P A 1
C29A C 0.668(2) 0.695(4) 0.7307(14) 0.055(5) Uani 0.47(2) 1 d . U P A 2
H29A H 0.6465 0.7551 0.7578 0.067 Uiso 0.47(2) 1 calc R . P A 2
C30 C 0.6659(17) 0.646(3) 0.6907(11) 0.040(4) Uani 0.53(2) 1 d . U P A 1
H30 H 0.6357 0.7171 0.6775 0.048 Uiso 0.53(2) 1 calc R . P A 1
C30A C 0.644(2) 0.690(3) 0.6689(13) 0.046(4) Uani 0.47(2) 1 d . U P A 2
H30A H 0.6032 0.7416 0.6474 0.055 Uiso 0.47(2) 1 calc R . P A 2
C31 C 0.4900(6) 0.4266(11) 0.5978(5) 0.029(2) Uani 1 1 d . U . . .
C32 C 0.495(2) 0.414(4) 0.6626(15) 0.029(3) Uani 0.53(2) 1 d . U P A 1
C32A C 0.504(3) 0.432(5) 0.6702(18) 0.042(4) Uani 0.47(2) 1 d . U P A 2
C33 C 0.5385(17) 0.320(3) 0.6950(11) 0.032(4) Uani 0.53(2) 1 d . U P A 1
H33 H 0.5626 0.2481 0.6781 0.039 Uiso 0.53(2) 1 calc R . P A 1
C33A C 0.567(2) 0.349(4) 0.7035(14) 0.049(5) Uani 0.47(2) 1 d . U P A 2
H33A H 0.5981 0.2812 0.6885 0.059 Uiso 0.47(2) 1 calc R . P A 2
C34 C 0.5387(16) 0.352(3) 0.7592(10) 0.034(4) Uani 0.53(2) 1 d . U P A 1
H34 H 0.5681 0.3035 0.7921 0.041 Uiso 0.53(2) 1 calc R . P A 1
C34A C 0.567(2) 0.402(4) 0.7692(14) 0.056(5) Uani 0.47(2) 1 d . U P A 2
H34A H 0.6025 0.3749 0.8028 0.067 Uiso 0.47(2) 1 calc R . P A 2
C35 C 0.493(2) 0.454(3) 0.7686(13) 0.039(4) Uani 0.53(2) 1 d . U P A 1
H35 H 0.4828 0.4933 0.8061 0.047 Uiso 0.53(2) 1 calc R . P A 1
C35A C 0.500(3) 0.502(4) 0.7680(16) 0.051(5) Uani 0.47(2) 1 d . U P A 2
H35A H 0.4798 0.5418 0.8033 0.061 Uiso 0.47(2) 1 calc R . P A 2
C36 C 0.4613(19) 0.494(3) 0.7050(14) 0.031(4) Uani 0.53(2) 1 d . U P A 1
H36 H 0.4244 0.5617 0.6962 0.037 Uiso 0.53(2) 1 calc R . P A 1
C36A C 0.472(3) 0.530(4) 0.7106(17) 0.046(5) Uani 0.47(2) 1 d . U P A 2
H36A H 0.4381 0.5982 0.6987 0.055 Uiso 0.47(2) 1 calc R . P A 2
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'
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
Tb2 Tb1 Tb1 152.33(2) 3_666 3_766
O1 Tb1 Tb1 67.76(18) . 3_766
O1 Tb1 Tb2 103.84(17) . 3_666
O1 Tb1 O2 135.2(2) . 3_766
O1 Tb1 O3 75.8(2) . .
O1 Tb1 O5 66.7(2) . 3_766
O1 Tb1 O5 80.2(2) . .
O1 Tb1 O6 83.4(2) . 3_766
O1 Tb1 O8 86.0(3) . 1_545
O1 Tb1 O9 144.5(3) . .
O1 Tb1 C13 71.8(2) . 3_766
O2 Tb1 Tb1 69.23(16) 3_766 3_766
O2 Tb1 Tb2 120.26(16) 3_766 3_666
O2 Tb1 O3 134.0(2) 3_766 .
O2 Tb1 O5 71.1(2) 3_766 3_766
O2 Tb1 O6 81.1(2) 3_766 3_766
O2 Tb1 O9 79.7(3) 3_766 .
O2 Tb1 C13 76.8(2) 3_766 3_766
O3 Tb1 Tb1 112.72(16) . 3_766
O3 Tb1 Tb2 40.79(15) . 3_666
O3 Tb1 O5 137.9(2) . 3_766
O3 Tb1 C13 146.8(2) . 3_766
O5 Tb1 Tb1 43.54(17) . 3_766
O5 Tb1 Tb1 35.19(14) 3_766 3_766
O5 Tb1 Tb2 166.26(15) 3_766 3_666
O5 Tb1 Tb2 110.24(17) . 3_666
O5 Tb1 O2 77.5(2) . 3_766
O5 Tb1 O3 76.7(2) . .
O5 Tb1 O5 78.7(2) . 3_766
O5 Tb1 O6 128.8(2) . 3_766
O5 Tb1 O8 146.6(2) . 1_545
O5 Tb1 O9 106.9(3) . .
O5 Tb1 C13 25.7(2) 3_766 3_766
O5 Tb1 C13 104.5(3) . 3_766
O6 Tb1 Tb1 85.39(16) 3_766 3_766
O6 Tb1 Tb2 120.73(17) 3_766 3_666
O6 Tb1 O3 143.8(2) 3_766 .
O6 Tb1 O5 50.3(2) 3_766 3_766
O6 Tb1 C13 24.7(2) 3_766 3_766
O8 Tb1 Tb1 150.76(18) 1_545 3_766
O8 Tb1 Tb2 44.35(18) 1_545 3_666
O8 Tb1 O2 131.0(2) 1_545 3_766
O8 Tb1 O3 70.5(2) 1_545 .
O8 Tb1 O5 122.9(2) 1_545 3_766
O8 Tb1 O6 78.8(2) 1_545 3_766
O8 Tb1 O9 69.0(3) 1_545 .
O8 Tb1 C13 99.7(3) 1_545 3_766
O9 Tb1 Tb1 140.2(2) . 3_766
O9 Tb1 Tb2 40.75(19) . 3_666
O9 Tb1 O3 72.3(2) . .
O9 Tb1 O5 148.4(2) . 3_766
O9 Tb1 O6 114.2(3) . 3_766
O9 Tb1 C13 135.2(3) . 3_766
C13 Tb1 Tb1 60.9(2) 3_766 3_766
C13 Tb1 Tb2 143.8(2) 3_766 3_666
Tb1 Tb2 H13A 135.5 3_666 .
Tb1 Tb2 H13B 164.1 3_666 .
O3 Tb2 Tb1 41.31(16) 3_666 3_666
O3 Tb2 O8 66.7(2) 3_666 3_676
O3 Tb2 O9 71.1(2) 3_666 3_666
O3 Tb2 H13A 109.4 3_666 .
O3 Tb2 H13B 123.4 3_666 .
O3 Tb2 C7 28.0(3) 3_666 3_666
O3 Tb2 C19 91.0(3) 3_666 3_676
O4 Tb2 Tb1 82.23(17) 3_666 3_666
O4 Tb2 O3 53.9(2) 3_666 3_666
O4 Tb2 O8 74.7(2) 3_666 3_676
O4 Tb2 O9 120.5(2) 3_666 3_666
O4 Tb2 H13A 56.8 3_666 .
O4 Tb2 H13B 83.4 3_666 .
O4 Tb2 C7 26.8(3) 3_666 3_666
O4 Tb2 C19 81.0(3) 3_666 3_676
O7 Tb2 Tb1 89.07(19) 3_676 3_666
O7 Tb2 O3 114.5(2) 3_676 3_666
O7 Tb2 O4 88.4(3) 3_676 3_666
O7 Tb2 O8 51.3(2) 3_676 3_676
O7 Tb2 O9 95.8(3) 3_676 3_666
O7 Tb2 O13 75.1(3) 3_676 .
O7 Tb2 H13A 74.4 3_676 .
O7 Tb2 H13B 97.1 3_676 .
O7 Tb2 C7 106.6(3) 3_676 3_666
O7 Tb2 C19 25.3(3) 3_676 3_676
O8 Tb2 Tb1 39.00(17) 3_676 3_666
O8 Tb2 H13A 106.9 3_676 .
O8 Tb2 H13B 141.1 3_676 .
O8 Tb2 C7 73.4(3) 3_676 3_666
O8 Tb2 C19 26.0(3) 3_676 3_676
O9 Tb2 Tb1 38.82(17) 3_666 3_666
O9 Tb2 O8 63.4(3) 3_666 3_676
O9 Tb2 H13A 169.6 3_666 .
O9 Tb2 H13B 153.1 3_666 .
O9 Tb2 C7 98.5(3) 3_666 3_666
O9 Tb2 C19 79.0(3) 3_666 3_676
O11 Tb2 Tb1 116.3(2) 3_666 3_666
O11 Tb2 O3 149.4(3) 3_666 3_666
O11 Tb2 O4 156.6(3) 3_666 3_666
O11 Tb2 O7 78.4(3) 3_666 3_676
O11 Tb2 O8 110.0(3) 3_666 3_676
O11 Tb2 O9 80.3(3) 3_666 3_666
O11 Tb2 O13 78.7(3) 3_666 .
O11 Tb2 H13A 100.7 3_666 .
O11 Tb2 H13B 79.3 3_666 .
O11 Tb2 C7 175.0(3) 3_666 3_666
O11 Tb2 C19 94.1(3) 3_666 3_676
O12 Tb2 Tb1 115.3(2) . 3_666
O12 Tb2 O3 80.8(3) . 3_666
O12 Tb2 O4 82.7(3) . 3_666
O12 Tb2 O7 152.4(3) . 3_676
O12 Tb2 O8 147.3(3) . 3_676
O12 Tb2 O9 111.2(3) . 3_666
O12 Tb2 O11 100.1(3) . 3_666
O12 Tb2 O13 77.7(3) . .
O12 Tb2 H13A 78.9 . .
O12 Tb2 H13B 56.0 . .
O12 Tb2 C7 75.8(3) . 3_666
O12 Tb2 C19 163.6(3) . 3_676
O13 Tb2 Tb1 155.8(2) . 3_666
O13 Tb2 O3 130.4(3) . 3_666
O13 Tb2 O4 79.3(3) . 3_666
O13 Tb2 O8 119.9(3) . 3_676
O13 Tb2 O9 158.4(3) . 3_666
O13 Tb2 H13A 22.6 . .
O13 Tb2 H13B 22.4 . .
O13 Tb2 C7 102.8(3) . 3_666
O13 Tb2 C19 97.4(3) . 3_676
H13A Tb2 H13B 35.2 . .
C7 Tb2 Tb1 63.9(2) 3_666 3_666
C7 Tb2 H13A 81.4 3_666 .
C7 Tb2 H13B 100.3 3_666 .
C7 Tb2 C19 90.4(3) 3_666 3_676
C19 Tb2 Tb1 64.2(2) 3_676 3_666
C19 Tb2 H13A 90.6 3_676 .
C19 Tb2 H13B 119.8 3_676 .
C2 Fe1 C3 41.4(4) . .
C2 Fe1 C4 68.6(4) . .
C2 Fe1 C9 109.8(4) . .
C2 Fe1 C10 133.8(5) . .
C2 Fe1 C11 172.0(5) . .
C3 Fe1 C10 110.5(5) . .
C3 Fe1 C11 132.3(4) . .
C4 Fe1 C3 40.1(4) . .
C4 Fe1 C10 116.3(5) . .
C4 Fe1 C11 109.5(5) . .
C5 Fe1 C2 69.4(4) . .
C5 Fe1 C3 67.7(5) . .
C5 Fe1 C4 39.2(5) . .
C5 Fe1 C9 172.7(5) . .
C5 Fe1 C10 145.0(5) . .
C5 Fe1 C11 114.3(5) . .
C6 Fe1 C2 41.6(4) . .
C6 Fe1 C3 69.4(5) . .
C6 Fe1 C4 68.6(5) . .
C6 Fe1 C5 42.0(5) . .
C6 Fe1 C8 107.7(5) . .
C6 Fe1 C9 132.7(4) . .
C6 Fe1 C10 172.9(5) . .
C6 Fe1 C11 145.8(5) . .
C6 Fe1 C12 113.0(5) . .
C8 Fe1 C2 114.8(4) . .
C8 Fe1 C3 147.8(4) . .
C8 Fe1 C4 170.7(5) . .
C8 Fe1 C5 132.6(5) . .
C8 Fe1 C9 40.6(4) . .
C8 Fe1 C10 68.3(5) . .
C8 Fe1 C11 68.4(4) . .
C8 Fe1 C12 41.6(4) . .
C9 Fe1 C3 117.0(5) . .
C9 Fe1 C4 147.9(5) . .
C9 Fe1 C10 40.5(4) . .
C9 Fe1 C11 67.4(5) . .
C11 Fe1 C10 39.3(5) . .
C12 Fe1 C2 146.2(4) . .
C12 Fe1 C3 170.2(4) . .
C12 Fe1 C4 130.9(5) . .
C12 Fe1 C5 107.3(5) . .
C12 Fe1 C9 69.0(5) . .
C12 Fe1 C10 68.3(5) . .
C12 Fe1 C11 40.9(4) . .
C0AA Fe2 C16 68.5(4) . .
C0AA Fe2 C17 41.6(4) . .
C0AA Fe2 C18 68.2(4) . .
C0AA Fe2 C22 119.2(4) . .
C0AA Fe2 C23 108.9(4) . .
C0AA Fe2 C24 128.1(4) . .
C15 Fe2 C0AA 40.7(4) . .
C15 Fe2 C16 40.7(4) . .
C15 Fe2 C17 69.4(5) . .
C15 Fe2 C18 68.1(5) . .
C15 Fe2 C20 126.9(4) . .
C15 Fe2 C22 152.2(4) . .
C15 Fe2 C23 118.6(5) . .
C15 Fe2 C24 107.3(5) . .
C16 Fe2 C17 68.9(5) . .
C16 Fe2 C22 166.4(5) . .
C16 Fe2 C23 151.7(5) . .
C16 Fe2 C24 117.2(5) . .
C17 Fe2 C22 108.6(5) . .
C17 Fe2 C23 129.0(4) . .
C17 Fe2 C24 167.3(4) . .
C18 Fe2 C16 40.4(5) . .
C18 Fe2 C17 40.4(4) . .
C18 Fe2 C22 129.3(5) . .
C18 Fe2 C23 166.9(5) . .
C18 Fe2 C24 150.9(5) . .
C20 Fe2 C0AA 165.7(4) . .
C20 Fe2 C16 106.5(4) . .
C20 Fe2 C17 150.6(4) . .
C20 Fe2 C18 117.2(4) . .
C20 Fe2 C22 68.8(4) . .
C20 Fe2 C23 68.9(4) . .
C20 Fe2 C24 41.1(4) . .
C21 Fe2 C0AA 151.9(4) . .
C21 Fe2 C15 165.8(4) . .
C21 Fe2 C16 127.5(4) . .
C21 Fe2 C17 117.0(5) . .
C21 Fe2 C18 107.8(5) . .
C21 Fe2 C20 41.6(4) . .
C21 Fe2 C22 40.6(4) . .
C21 Fe2 C23 68.4(4) . .
C21 Fe2 C24 69.3(4) . .
C22 Fe2 C23 40.0(4) . .
C22 Fe2 C24 68.3(4) . .
C24 Fe2 C23 40.9(4) . .
C26 Fe3 C27 39.8(9) . .
C26 Fe3 C28 67.5(10) . .
C26 Fe3 C29 67.5(11) . .
C26 Fe3 C30 42.5(10) . .
C26 Fe3 C33 121.0(11) . .
C26 Fe3 C35 167.1(11) . .
C26 Fe3 C36 128.8(11) . .
C27 Fe3 C29 67.9(10) . .
C27 Fe3 C30 69.0(10) . .
C27 Fe3 C35 151.0(10) . .
C27 Fe3 C36 163.1(10) . .
C28 Fe3 C27 39.3(8) . .
C28 Fe3 C29 42.3(11) . .
C28 Fe3 C30 68.8(11) . .
C28 Fe3 C35 117.7(11) . .
C28 Fe3 C36 157.5(10) . .
C29 Fe3 C35 107.7(11) . .
C29 Fe3 C36 123.5(11) . .
C30 Fe3 C29 38.5(10) . .
C30 Fe3 C35 126.4(11) . .
C30 Fe3 C36 111.2(11) . .
C32 Fe3 C26 109.4(13) . .
C32 Fe3 C27 125.7(13) . .
C32 Fe3 C28 160.1(14) . .
C32 Fe3 C29 156.5(15) . .
C32 Fe3 C30 123.1(14) . .
C32 Fe3 C33 40.2(13) . .
C32 Fe3 C35 70.0(13) . .
C32 Fe3 C36 39.0(13) . .
C33 Fe3 C27 107.6(11) . .
C33 Fe3 C28 123.1(11) . .
C33 Fe3 C29 161.9(12) . .
C33 Fe3 C30 158.1(10) . .
C33 Fe3 C35 67.3(11) . .
C33 Fe3 C36 65.5(11) . .
C34 Fe3 C26 155.1(10) . .
C34 Fe3 C27 119.6(10) . .
C34 Fe3 C28 105.0(10) . .
C34 Fe3 C29 123.9(11) . .
C34 Fe3 C30 159.2(10) . .
C34 Fe3 C32 69.2(13) . .
C34 Fe3 C33 41.7(9) . .
C34 Fe3 C35 37.5(10) . .
C34 Fe3 C36 66.5(11) . .
C35 Fe3 C36 42.9(11) . .
C26A Fe3A C27A 40.4(12) . .
C26A Fe3A C28A 69.2(14) . .
C26A Fe3A C29A 67.1(13) . .
C26A Fe3A C30A 41.3(12) . .
C26A Fe3A C32A 109.6(17) . .
C26A Fe3A C33A 116.6(14) . .
C26A Fe3A C34A 151.2(14) . .
C26A Fe3A C35A 166.1(14) . .
C27A Fe3A C28A 40.2(12) . .
C27A Fe3A C29A 66.7(14) . .
C27A Fe3A C32A 131.5(17) . .
C27A Fe3A C33A 108.2(14) . .
C27A Fe3A C35A 151.8(14) . .
C28A Fe3A C32A 168.0(19) . .
C28A Fe3A C33A 127.7(15) . .
C28A Fe3A C35A 117.3(14) . .
C29A Fe3A C28A 41.6(14) . .
C29A Fe3A C32A 149.8(19) . .
C29A Fe3A C33A 168.3(14) . .
C29A Fe3A C35A 108.8(13) . .
C30A Fe3A C27A 68.7(13) . .
C30A Fe3A C28A 70.3(14) . .
C30A Fe3A C29A 39.8(12) . .
C30A Fe3A C32A 117.2(17) . .
C30A Fe3A C33A 150.0(12) . .
C30A Fe3A C35A 127.0(13) . .
C32A Fe3A C33A 41.4(17) . .
C32A Fe3A C35A 66.8(16) . .
C34A Fe3A C27A 116.9(14) . .
C34A Fe3A C28A 104.6(15) . .
C34A Fe3A C29A 127.6(13) . .
C34A Fe3A C30A 165.1(13) . .
C34A Fe3A C32A 70.5(17) . .
C34A Fe3A C33A 43.9(12) . .
C34A Fe3A C35A 42.0(14) . .
C35A Fe3A C33A 70.3(14) . .
C36A Fe3A C26A 129.4(15) . .
C36A Fe3A C27A 169.4(14) . .
C36A Fe3A C28A 147.5(14) . .
C36A Fe3A C29A 114.7(14) . .
C36A Fe3A C30A 105.3(15) . .
C36A Fe3A C32A 42.5(16) . .
C36A Fe3A C33A 72.4(15) . .
C36A Fe3A C34A 71.2(16) . .
C36A Fe3A C35A 38.8(14) . .
C1 O1 Tb1 135.7(7) . .
C1 O2 Tb1 133.9(6) . 3_766
Tb2 O3 Tb1 97.9(2) 3_666 .
C7 O3 Tb1 135.5(6) . .
C7 O3 Tb2 89.9(6) . 3_666
C7 O4 Tb2 92.8(6) . 3_666
Tb1 O5 Tb1 101.3(2) . 3_766
C13 O5 Tb1 173.3(7) . .
C13 O5 Tb1 85.4(6) . 3_766
C13 O6 Tb1 102.5(6) . 3_766
C19 O7 Tb2 100.6(7) . 3_676
Tb1 O8 Tb2 96.6(3) 1_565 3_676
C19 O8 Tb1 161.5(7) . 1_565
C19 O8 Tb2 89.7(6) . 3_676
Tb1 O9 Tb2 100.4(3) . 3_666
C25 O9 Tb1 137.5(7) . .
C25 O9 Tb2 106.6(6) . 3_666
C31 O11 Tb2 140.1(7) . 3_666
C31 O12 Tb2 166.7(7) . .
Tb2 O13 H13A 80.9 . .
Tb2 O13 H13B 79.5 . .
H13A O13 H13B 102.5 . .
C37 O14 H14 109.5 . .
C13 C0AA Fe2 120.3(6) . .
C15 C0AA Fe2 69.0(6) . .
C15 C0AA C13 127.4(10) . .
C15 C0AA C17 107.9(10) . .
C17 C0AA Fe2 69.4(6) . .
C17 C0AA C13 124.1(10) . .
O1 C1 C2 114.4(9) . .
O2 C1 O1 126.0(9) . .
O2 C1 C2 119.6(9) . .
C1 C2 Fe1 119.5(7) . .
C3 C2 Fe1 69.9(6) . .
C3 C2 C1 127.7(10) . .
C6 C2 Fe1 68.6(6) . .
C6 C2 C1 124.7(10) . .
C6 C2 C3 107.0(9) . .
Fe1 C3 H3 126.9 . .
C2 C3 Fe1 68.7(6) . .
C2 C3 H3 126.2 . .
C4 C3 Fe1 69.8(7) . .
C4 C3 C2 107.7(10) . .
C4 C3 H3 126.2 . .
Fe1 C4 H4 126.9 . .
C3 C4 Fe1 70.1(6) . .
C3 C4 H4 124.9 . .
C5 C4 Fe1 69.7(7) . .
C5 C4 C3 110.1(10) . .
C5 C4 H4 124.9 . .
Fe1 C5 H5 126.3 . .
C4 C5 Fe1 71.1(7) . .
C4 C5 H5 125.7 . .
C4 C5 C6 108.7(11) . .
C6 C5 Fe1 68.5(7) . .
C6 C5 H5 125.7 . .
Fe1 C6 H6 125.5 . .
C2 C6 Fe1 69.9(7) . .
C2 C6 C5 106.5(10) . .
C2 C6 H6 126.7 . .
C5 C6 Fe1 69.4(7) . .
C5 C6 H6 126.7 . .
O3 C7 Tb2 62.1(5) . 3_666
O3 C7 C8 119.3(10) . .
O4 C7 Tb2 60.5(5) . 3_666
O4 C7 O3 119.6(9) . .
O4 C7 C8 120.9(10) . .
C8 C7 Tb2 157.5(7) . 3_666
C7 C8 Fe1 126.1(8) . .
C9 C8 Fe1 70.1(6) . .
C9 C8 C7 128.1(10) . .
C9 C8 C12 107.7(10) . .
C12 C8 Fe1 69.2(6) . .
C12 C8 C7 124.1(10) . .
Fe1 C9 H9 124.9 . .
C8 C9 Fe1 69.3(6) . .
C8 C9 H9 125.5 . .
C8 C9 C10 109.1(11) . .
C10 C9 Fe1 71.9(7) . .
C10 C9 H9 125.5 . .
Fe1 C10 H10 128.5 . .
C9 C10 Fe1 67.6(7) . .
C9 C10 H10 126.7 . .
C11 C10 Fe1 68.8(7) . .
C11 C10 C9 106.7(11) . .
C11 C10 H10 126.7 . .
Fe1 C11 H11 126.3 . .
C10 C11 Fe1 71.9(7) . .
C10 C11 H11 124.9 . .
C10 C11 C12 110.2(10) . .
C12 C11 Fe1 68.5(6) . .
C12 C11 H11 124.9 . .
Fe1 C12 H12 125.0 . .
C8 C12 Fe1 69.1(6) . .
C8 C12 H12 126.9 . .
C11 C12 Fe1 70.6(7) . .
C11 C12 C8 106.3(11) . .
C11 C12 H12 126.9 . .
O5 C13 Tb1 68.8(5) . 3_766
O5 C13 C0AA 119.3(9) . .
O6 C13 Tb1 52.8(5) . 3_766
O6 C13 O5 121.0(9) . .
O6 C13 C0AA 119.6(9) . .
C0AA C13 Tb1 167.4(7) . 3_766
O14 C37 H37A 93.1 . .
O14 C37 H37B 93.1 . .
O14 C37 C38 170(2) . .
H37A C37 H37B 103.0 . .
C38 C37 H37A 93.1 . .
C38 C37 H37B 93.1 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38B 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
Fe2 C15 H15 125.2 . .
C0AA C15 Fe2 70.3(6) . .
C0AA C15 H15 125.7 . .
C0AA C15 C16 108.7(11) . .
C16 C15 Fe2 70.4(6) . .
C16 C15 H15 125.7 . .
Fe2 C16 H16 126.6 . .
C15 C16 Fe2 68.9(6) . .
C15 C16 H16 126.3 . .
C18 C16 Fe2 69.8(6) . .
C18 C16 C15 107.4(11) . .
C18 C16 H16 126.3 . .
Fe2 C17 H17 126.0 . .
C0AA C17 Fe2 69.0(6) . .
C0AA C17 H17 127.0 . .
C18 C17 Fe2 69.6(7) . .
C18 C17 C0AA 106.0(11) . .
C18 C17 H17 127.0 . .
Fe2 C18 H18 126.8 . .
C16 C18 Fe2 69.8(7) . .
C16 C18 C17 109.9(11) . .
C16 C18 H18 125.0 . .
C17 C18 Fe2 70.0(7) . .
C17 C18 H18 125.0 . .
O7 C19 Tb2 54.1(5) . 3_676
O7 C19 O8 118.4(10) . .
O7 C19 C20 120.5(10) . .
O8 C19 Tb2 64.3(6) . 3_676
O8 C19 C20 121.0(10) . .
C20 C19 Tb2 174.6(8) . 3_676
C19 C20 Fe2 122.8(7) . .
C21 C20 Fe2 68.7(6) . .
C21 C20 C19 128.0(9) . .
C24 C20 Fe2 70.5(6) . .
C24 C20 C19 124.4(10) . .
C24 C20 C21 107.5(9) . .
Fe2 C21 H21 124.8 . .
C20 C21 Fe2 69.7(6) . .
C20 C21 H21 126.0 . .
C22 C21 Fe2 71.2(6) . .
C22 C21 C20 108.1(9) . .
C22 C21 H21 126.0 . .
Fe2 C22 H22 127.6 . .
C21 C22 Fe2 68.2(6) . .
C21 C22 H22 125.6 . .
C23 C22 Fe2 70.2(6) . .
C23 C22 C21 108.7(10) . .
C23 C22 H22 125.6 . .
Fe2 C23 H23 126.4 . .
C22 C23 Fe2 69.9(6) . .
C22 C23 H23 125.8 . .
C22 C23 C24 108.5(10) . .
C24 C23 Fe2 69.5(6) . .
C24 C23 H23 125.8 . .
Fe2 C24 H24 127.2 . .
C20 C24 Fe2 68.4(6) . .
C20 C24 C23 107.2(10) . .
C20 C24 H24 126.4 . .
C23 C24 Fe2 69.6(6) . .
C23 C24 H24 126.4 . .
O9 C25 C26 108.7(13) . .
O9 C25 C26A 126.5(16) . .
O10 C25 O9 117.8(10) . .
O10 C25 C26 131.5(13) . .
O10 C25 C26A 115.6(16) . .
C25 C26 Fe3 126.4(17) . .
C27 C26 Fe3 70.9(13) . .
C27 C26 C25 129(2) . .
C27 C26 C30 108(2) . .
C30 C26 Fe3 70.0(14) . .
C30 C26 C25 123(2) . .
C25 C26A Fe3A 123(2) . .
C27A C26A Fe3A 70.9(17) . .
C27A C26A C25 125(3) . .
C27A C26A C30A 109(3) . .
C30A C26A Fe3A 70.3(18) . .
C30A C26A C25 126(3) . .
Fe3 C27 H27 127.0 . .
C26 C27 Fe3 69.3(13) . .
C26 C27 H27 125.2 . .
C28 C27 Fe3 70.1(12) . .
C28 C27 C26 110(2) . .
C28 C27 H27 125.2 . .
Fe3A C27A H27A 127.7 . .
C26A C27A Fe3A 68.7(18) . .
C26A C27A H27A 124.6 . .
C26A C27A C28A 111(3) . .
C28A C27A Fe3A 70.6(17) . .
C28A C27A H27A 124.6 . .
Fe3 C28 H28 124.7 . .
C27 C28 Fe3 70.5(13) . .
C27 C28 H28 126.6 . .
C27 C28 C29 107(2) . .
C29 C28 Fe3 69.7(14) . .
C29 C28 H28 126.6 . .
Fe3A C28A H28A 125.2 . .
C27A C28A Fe3A 69.3(18) . .
C27A C28A H28A 128.3 . .
C27A C28A C29A 103(3) . .
C29A C28A Fe3A 68.9(19) . .
C29A C28A H28A 128.3 . .
Fe3 C29 H29 127.7 . .
C28 C29 Fe3 67.9(15) . .
C28 C29 H29 125.5 . .
C30 C29 Fe3 70.5(17) . .
C30 C29 C28 109(2) . .
C30 C29 H29 125.5 . .
Fe3A C29A H29A 128.3 . .
C28A C29A Fe3A 70(2) . .
C28A C29A H29A 124.2 . .
C30A C29A Fe3A 70(2) . .
C30A C29A C28A 112(3) . .
C30A C29A H29A 124.2 . .
Fe3 C30 H30 126.2 . .
C26 C30 Fe3 67.5(14) . .
C26 C30 H30 126.9 . .
C29 C30 Fe3 71.0(17) . .
C29 C30 C26 106(2) . .
C29 C30 H30 126.9 . .
Fe3A C30A H30A 125.4 . .
C26A C30A Fe3A 68.3(19) . .
C26A C30A H30A 127.3 . .
C29A C30A Fe3A 71(2) . .
C29A C30A C26A 105(3) . .
C29A C30A H30A 127.3 . .
O11 C31 C32 116.5(18) . .
O11 C31 C32A 119(2) . .
O12 C31 O11 124.7(10) . .
O12 C31 C32 118.9(19) . .
O12 C31 C32A 116(2) . .
C31 C32 Fe3 121(2) . .
C33 C32 Fe3 70.7(16) . .
C33 C32 C31 126(3) . .
C36 C32 Fe3 72.7(17) . .
C36 C32 C31 126(3) . .
C36 C32 C33 107(3) . .
C31 C32A Fe3A 122(3) . .
C33A C32A Fe3A 71(2) . .
C33A C32A C31 123(4) . .
C36A C32A Fe3A 67(2) . .
C36A C32A C31 126(4) . .
C36A C32A C33A 111(3) . .
Fe3 C33 H33 128.2 . .
C32 C33 Fe3 69.0(17) . .
C32 C33 H33 126.3 . .
C32 C33 C34 107(2) . .
C34 C33 Fe3 68.0(14) . .
C34 C33 H33 126.3 . .
Fe3A C33A H33A 129.7 . .
C32A C33A Fe3A 68(2) . .
C32A C33A H33A 128.7 . .
C32A C33A C34A 103(3) . .
C34A C33A Fe3A 65(2) . .
C34A C33A H33A 128.7 . .
Fe3 C34 H34 124.2 . .
C33 C34 Fe3 70.3(14) . .
C33 C34 H34 124.2 . .
C35 C34 Fe3 74.0(17) . .
C35 C34 C33 112(2) . .
C35 C34 H34 124.2 . .
Fe3A C34A H34A 123.4 . .
C33A C34A Fe3A 70.7(18) . .
C33A C34A H34A 127.1 . .
C35A C34A Fe3A 70(2) . .
C35A C34A C33A 106(3) . .
C35A C34A H34A 127.1 . .
Fe3 C35 H35 126.7 . .
C34 C35 Fe3 68.5(16) . .
C34 C35 H35 127.8 . .
C34 C35 C36 104(2) . .
C36 C35 Fe3 68.6(15) . .
C36 C35 H35 127.8 . .
Fe3A C35A H35A 133.1 . .
C34A C35A Fe3A 67.5(19) . .
C34A C35A H35A 123.9 . .
C36A C35A Fe3A 68(2) . .
C36A C35A C34A 112(3) . .
C36A C35A H35A 123.9 . .
Fe3 C36 H36 129.2 . .
C32 C36 Fe3 68.3(18) . .
C32 C36 C35 109(3) . .
C32 C36 H36 125.6 . .
C35 C36 Fe3 68.6(15) . .
C35 C36 H36 125.6 . .
Fe3A C36A H36A 120.9 . .
C32A C36A Fe3A 71(2) . .
C32A C36A H36A 126.4 . .
C35A C36A Fe3A 73(2) . .
C35A C36A C32A 107(4) . .
C35A C36A H36A 126.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 Tb1 3.8751(10) 3_766
Tb1 Tb2 3.7052(8) 3_666
Tb1 O1 2.276(6) .
Tb1 O2 2.351(7) 3_766
Tb1 O3 2.469(7) .
Tb1 O5 2.277(7) .
Tb1 O5 2.722(7) 3_766
Tb1 O6 2.374(7) 3_766
Tb1 O8 2.347(8) 1_545
Tb1 O9 2.362(7) .
Tb1 C13 2.910(10) 3_766
Tb2 Tb1 3.7051(8) 3_666
Tb2 O3 2.444(7) 3_666
Tb2 O4 2.409(7) 3_666
Tb2 O7 2.383(8) 3_676
Tb2 O8 2.608(7) 3_676
Tb2 O9 2.459(8) 3_666
Tb2 O11 2.270(7) 3_666
Tb2 O12 2.230(7) .
Tb2 O13 2.401(8) .
Tb2 H13A 2.4375 .
Tb2 H13B 2.4133 .
Tb2 C7 2.765(10) 3_666
Tb2 C19 2.893(11) 3_676
Fe1 C2 2.023(10) .
Fe1 C3 2.039(11) .
Fe1 C4 2.036(11) .
Fe1 C5 2.019(12) .
Fe1 C6 2.006(12) .
Fe1 C8 2.014(10) .
Fe1 C9 2.025(11) .
Fe1 C10 2.083(13) .
Fe1 C11 2.042(11) .
Fe1 C12 2.015(11) .
Fe2 C0AA 2.033(10) .
Fe2 C15 2.015(11) .
Fe2 C16 2.036(11) .
Fe2 C17 2.040(12) .
Fe2 C18 2.035(12) .
Fe2 C20 2.021(10) .
Fe2 C21 2.007(10) .
Fe2 C22 2.047(10) .
Fe2 C23 2.050(10) .
Fe2 C24 2.049(11) .
Fe3 C26 2.02(2) .
Fe3 C27 2.04(2) .
Fe3 C28 2.03(2) .
Fe3 C29 2.06(3) .
Fe3 C30 2.05(3) .
Fe3 C32 2.01(3) .
Fe3 C33 2.03(3) .
Fe3 C34 2.00(2) .
Fe3 C35 2.06(3) .
Fe3 C36 2.06(3) .
Fe3A C26A 1.99(3) .
Fe3A C27A 2.02(3) .
Fe3A C28A 2.03(3) .
Fe3A C29A 2.03(4) .
Fe3A C30A 2.02(3) .
Fe3A C32A 2.04(4) .
Fe3A C33A 2.08(4) .
Fe3A C34A 2.01(3) .
Fe3A C35A 2.05(3) .
Fe3A C36A 1.98(4) .
O1 C1 1.271(11) .
O2 Tb1 2.351(7) 3_766
O2 C1 1.239(12) .
O3 Tb2 2.444(7) 3_666
O3 C7 1.298(12) .
O4 Tb2 2.409(7) 3_666
O4 C7 1.247(12) .
O5 Tb1 2.722(7) 3_766
O5 C13 1.268(11) .
O6 Tb1 2.374(7) 3_766
O6 C13 1.247(11) .
O7 Tb2 2.383(8) 3_676
O7 C19 1.259(12) .
O8 Tb1 2.347(8) 1_565
O8 Tb2 2.608(7) 3_676
O8 C19 1.268(13) .
O9 Tb2 2.459(8) 3_666
O9 C25 1.297(13) .
O10 C25 1.222(13) .
O11 Tb2 2.270(7) 3_666
O11 C31 1.264(12) .
O12 C31 1.237(12) .
O13 H13A 0.9487 .
O13 H13B 0.9344 .
O14 H14 0.8200 .
O14 C37 1.353(17) .
C0AA C13 1.470(14) .
C0AA C15 1.408(15) .
C0AA C17 1.447(15) .
C1 C2 1.453(14) .
C2 C3 1.436(14) .
C2 C6 1.430(15) .
C3 H3 0.9300 .
C3 C4 1.396(15) .
C4 H4 0.9300 .
C4 C5 1.359(16) .
C5 H5 0.9300 .
C5 C6 1.443(16) .
C6 H6 0.9300 .
C7 Tb2 2.765(10) 3_666
C7 C8 1.473(14) .
C8 C9 1.401(15) .
C8 C12 1.432(15) .
C9 H9 0.9300 .
C9 C10 1.423(15) .
C10 H10 0.9300 .
C10 C11 1.389(18) .
C11 H11 0.9300 .
C11 C12 1.417(16) .
C12 H12 0.9300 .
C13 Tb1 2.910(10) 3_766
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C37 C38 1.452(18) .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C15 H15 0.9300 .
C15 C16 1.409(16) .
C16 H16 0.9300 .
C16 C18 1.406(17) .
C17 H17 0.9300 .
C17 C18 1.408(16) .
C18 H18 0.9300 .
C19 Tb2 2.893(11) 3_676
C19 C20 1.445(14) .
C20 C21 1.432(14) .
C20 C24 1.429(14) .
C21 H21 0.9300 .
C21 C22 1.408(15) .
C22 H22 0.9300 .
C22 C23 1.400(15) .
C23 H23 0.9300 .
C23 C24 1.432(15) .
C24 H24 0.9300 .
C25 C26 1.49(3) .
C25 C26A 1.43(3) .
C26 C27 1.38(3) .
C26 C30 1.48(3) .
C26A C27A 1.39(4) .
C26A C30A 1.41(4) .
C27 H27 0.9300 .
C27 C28 1.37(3) .
C27A H27A 0.9300 .
C27A C28A 1.39(4) .
C28 H28 0.9300 .
C28 C29 1.48(4) .
C28A H28A 0.9300 .
C28A C29A 1.44(5) .
C29 H29 0.9300 .
C29 C30 1.36(4) .
C29A H29A 0.9300 .
C29A C30A 1.38(4) .
C30 H30 0.9300 .
C30A H30A 0.9300 .
C31 C32 1.41(3) .
C31 C32A 1.58(4) .
C32 C33 1.39(5) .
C32 C36 1.36(4) .
C32A C33A 1.45(6) .
C32A C36A 1.45(5) .
C33 H33 0.9300 .
C33 C34 1.43(3) .
C33A H33A 0.9300 .
C33A C34A 1.53(4) .
C34 H34 0.9800 .
C34 C35 1.31(4) .
C34A H34A 0.9300 .
C34A C35A 1.45(5) .
C35 H35 0.9300 .
C35 C36 1.51(4) .
C35A H35A 0.9300 .
C35A C36A 1.34(5) .
C36 H36 0.9300 .
C36A H36A 0.9300 .
