#------------------------------------------------------------------------------
#$Date: 2021-09-15 01:56:42 +0300 (Wed, 15 Sep 2021) $
#$Revision: 269139 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/82/7708292.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_7708292
loop_
_publ_author_name
'Koroteev, Pavel Sergeevich'
'Dobrohotova, Zhanna'
'Ilyukhin, Andrey'
'Belova, Ekaterina V.'
'Yaprynsev, Alexey D.'
'Rouzières, Mathieu'
'Clerac, Rodolphe'
'Efimov, N. N.'
_publ_section_title
;
 Tetranuclear Cr-Ln ferrocenecarboxylate complexes with defect-dicubane
 structure: synthesis, magnetism, and thermolysis
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02562G
_journal_year                    2021
_chemical_formula_moiety
'C56 H64 Cr2 Fe4 N4 O22 Tb2, 2(C7 H8), 2(C4 H8 O)'
_chemical_formula_sum            'C78 H96 Cr2 Fe4 N4 O24 Tb2'
_chemical_formula_weight         2118.82
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2017-05-17T22:53:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2021-03-28 deposited with the CCDC.	2021-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                105.437(6)
_cell_angle_beta                 96.248(6)
_cell_angle_gamma                95.977(6)
_cell_formula_units_Z            1
_cell_length_a                   10.0901(18)
_cell_length_b                   12.780(3)
_cell_length_c                   16.698(3)
_cell_measurement_reflns_used    1220
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      16.74
_cell_measurement_theta_min      2.26
_cell_volume                     2043.2(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1715
_diffrn_reflns_av_unetI/netI     0.2107
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26431
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.371
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.728
_exptl_absorpt_correction_T_max  0.0439
_exptl_absorpt_correction_T_min  0.0223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_description       block
_exptl_crystal_F_000             1066
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.601
_refine_diff_density_min         -1.928
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.1693
_refine_ls_R_factor_gt           0.0691
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0600P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.129
_refine_ls_wR_factor_ref         0.1655
_reflns_Friedel_coverage         0
_reflns_number_gt                3774
_reflns_number_total             7475
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02562g2.cif
_cod_data_source_block           1a
_cod_database_code               7708292
loop_
_symmetry_equiv_pos_as_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 0.55504(6) 0.27475(5) 0.00354(4) 0.0289(2) Uani 1 1 d . . . . .
Fe1 Fe 0.30201(18) 0.30094(16) 0.30370(12) 0.0393(5) Uani 1 1 d . . . . .
Fe2 Fe 0.41511(18) 0.86716(15) 0.34186(11) 0.0366(5) Uani 1 1 d . . . . .
Cr1 Cr 0.46328(18) 0.52263(14) 0.09131(11) 0.0264(5) Uani 1 1 d . . . . .
O1 O 0.3335(7) 0.4417(6) 0.1394(5) 0.031(2) Uani 1 1 d . . . . .
O2 O 0.3721(7) 0.2678(6) 0.0832(5) 0.030(2) Uani 1 1 d . . . . .
O3 O 0.5309(8) 0.6358(6) 0.1964(5) 0.034(2) Uani 1 1 d . . . . .
O4 O 0.5482(7) 0.7806(6) 0.1424(5) 0.0274(19) Uani 1 1 d . . . . .
O5 O 0.6684(7) 0.3851(6) -0.0639(5) 0.031(2) Uani 1 1 d . . . . .
O6 O 0.5990(7) 0.4315(6) 0.1106(4) 0.0276(19) Uani 1 1 d . . . . .
O7 O 0.6301(7) 0.1908(6) 0.1117(5) 0.034(2) Uani 1 1 d . . . . .
H1 H 0.569965 0.140668 0.122165 0.041 Uiso 1 1 d R U . . .
O8 O 0.4219(7) 0.4102(6) -0.0207(5) 0.031(2) Uani 1 1 d . . . . .
H2 H 0.340835 0.370946 -0.043301 0.037 Uiso 1 1 d R U . . .
O9 O 0.4577(8) 0.0732(6) -0.0495(5) 0.038(2) Uani 1 1 d . . . . .
O10 O 0.6581(8) 0.1191(6) -0.0775(5) 0.034(2) Uani 1 1 d . . . . .
O11 O 0.5475(9) -0.0422(6) -0.1429(6) 0.048(3) Uani 1 1 d . . . . .
N1 N 0.8122(9) 0.3229(8) 0.0644(5) 0.026(2) Uani 1 1 d . . . . .
N2 N 0.5527(10) 0.0510(8) -0.0916(6) 0.029(2) Uani 1 1 d . . . . .
C1 C 0.3170(11) 0.3367(11) 0.1312(7) 0.033(3) Uani 1 1 d . . . . .
C2 C 0.2284(11) 0.3025(9) 0.1866(8) 0.030(3) Uani 1 1 d . . . . .
C3 C 0.1623(12) 0.3720(11) 0.2466(8) 0.038(3) Uani 1 1 d . . . . .
H3A H 0.161597 0.448448 0.254993 0.045 Uiso 1 1 calc R U . . .
C4 C 0.0971(14) 0.3059(12) 0.2919(9) 0.050(4) Uani 1 1 d . . . . .
H4A H 0.044927 0.330006 0.335587 0.06 Uiso 1 1 calc R U . . .
C5 C 0.1251(13) 0.1987(11) 0.2592(8) 0.043(4) Uani 1 1 d . . . . .
H5A H 0.09475 0.137903 0.278321 0.052 Uiso 1 1 calc R U . . .
C6 C 0.2046(12) 0.1935(10) 0.1939(8) 0.037(3) Uani 1 1 d . . . . .
H6A H 0.235869 0.130283 0.16145 0.045 Uiso 1 1 calc R U . . .
C7 C 0.4767(15) 0.4016(14) 0.3415(9) 0.061(5) Uani 1 1 d . . . . .
H7A H 0.502086 0.459559 0.318102 0.073 Uiso 1 1 calc R U . . .
C8 C 0.5028(14) 0.2925(14) 0.3118(9) 0.059(5) Uani 1 1 d . . . . .
H8A H 0.551686 0.263778 0.267279 0.071 Uiso 1 1 calc R U . . .
C9 C 0.4430(15) 0.2375(13) 0.3605(10) 0.057(5) Uani 1 1 d . . . . .
H9A H 0.44248 0.161215 0.353426 0.069 Uiso 1 1 calc R U . . .
C10 C 0.3831(16) 0.3038(19) 0.4212(11) 0.079(6) Uani 1 1 d . . . . .
H10A H 0.33541 0.283088 0.461824 0.094 Uiso 1 1 calc R U . . .
C11 C 0.4084(17) 0.4107(15) 0.4099(11) 0.072(5) Uani 1 1 d . . . . .
H11A H 0.382981 0.476099 0.443249 0.086 Uiso 1 1 calc R U . . .
C12 C 0.5515(11) 0.7413(10) 0.2027(8) 0.028(3) Uani 1 1 d . . . . .
C13 C 0.5747(11) 0.8116(9) 0.2894(7) 0.032(3) Uani 1 1 d . . . . .
C14 C 0.5902(11) 0.9291(10) 0.3128(8) 0.035(3) Uani 1 1 d . . . . .
H14A H 0.597964 0.974355 0.276193 0.042 Uiso 1 1 calc R U . . .
C15 C 0.5917(12) 0.9644(11) 0.4000(8) 0.042(4) Uani 1 1 d . . . . .
H15A H 0.604849 1.0388 0.432804 0.05 Uiso 1 1 calc R U . . .
C16 C 0.5710(13) 0.8739(11) 0.4313(8) 0.043(4) Uani 1 1 d . . . . .
H16A H 0.562712 0.875379 0.487742 0.052 Uiso 1 1 calc R U . . .
C17 C 0.5648(13) 0.7799(12) 0.3630(8) 0.047(4) Uani 1 1 d . . . . .
H17A H 0.555371 0.706448 0.366341 0.057 Uiso 1 1 calc R U . . .
C18 C 0.2682(12) 0.9143(11) 0.2757(8) 0.047(4) Uani 1 1 d . . . . .
H18A H 0.283364 0.961109 0.240997 0.057 Uiso 1 1 calc R U . . .
C19 C 0.2584(12) 0.8011(11) 0.2487(8) 0.041(3) Uani 1 1 d . . . . .
H19A H 0.263232 0.75797 0.19343 0.049 Uiso 1 1 calc R U . . .
C20 C 0.2405(13) 0.7633(13) 0.3161(9) 0.056(4) Uani 1 1 d . . . . .
H20A H 0.231886 0.688573 0.316199 0.067 Uiso 1 1 calc R U . . .
C21 C 0.2531(11) 0.9506(12) 0.3595(9) 0.042(4) Uani 1 1 d . . . . .
H21A H 0.253454 1.024097 0.391696 0.051 Uiso 1 1 calc R U . . .
C22 C 0.2370(13) 0.8551(13) 0.3871(9) 0.051(4) Uani 1 1 d . . . . .
H22A H 0.22585 0.852303 0.442323 0.062 Uiso 1 1 calc R U . . .
C23 C 0.8080(11) 0.4234(10) -0.0434(8) 0.034(3) Uani 1 1 d . . . . .
H23A H 0.823041 0.49718 -0.002817 0.041 Uiso 1 1 calc R U . . .
H23B H 0.846121 0.428759 -0.094617 0.041 Uiso 1 1 calc R U . . .
C24 C 0.8770(12) 0.3444(11) -0.0056(8) 0.039(3) Uani 1 1 d . . . . .
H24A H 0.874391 0.274388 -0.049552 0.047 Uiso 1 1 calc R U . . .
H24B H 0.972557 0.375262 0.01485 0.047 Uiso 1 1 calc R U . . .
C25 C 0.7078(11) 0.4437(10) 0.1749(8) 0.037(3) Uani 1 1 d . . . . .
H25A H 0.688149 0.39074 0.207303 0.045 Uiso 1 1 calc R U . . .
H25B H 0.718966 0.518541 0.213798 0.045 Uiso 1 1 calc R U . . .
C26 C 0.8342(11) 0.4247(10) 0.1388(7) 0.037(3) Uani 1 1 d . . . . .
H26A H 0.903634 0.416231 0.182453 0.044 Uiso 1 1 calc R U . . .
H26B H 0.867502 0.489104 0.120644 0.044 Uiso 1 1 calc R U . . .
C27 C 0.7676(13) 0.1914(12) 0.1450(8) 0.047(4) Uani 1 1 d . . . . .
H27A H 0.781975 0.117265 0.148756 0.056 Uiso 1 1 calc R U . . .
H27B H 0.789432 0.243022 0.202023 0.056 Uiso 1 1 calc R U . . .
C28 C 0.8573(11) 0.2265(10) 0.0868(7) 0.031(3) Uani 1 1 d . . . . .
H28A H 0.951723 0.2452 0.114868 0.038 Uiso 1 1 calc R U . . .
H28B H 0.853385 0.16542 0.035248 0.038 Uiso 1 1 calc R U . . .
O12 O 0.1630(8) 0.2851(7) -0.0921(6) 0.046(2) Uani 1 1 d . . . . .
C29 C 0.1132(14) 0.2684(11) -0.1785(9) 0.053(4) Uani 1 1 d . . . . .
H29A H 0.179636 0.304147 -0.205787 0.063 Uiso 1 1 calc R U . . .
H29B H 0.028072 0.299672 -0.184122 0.063 Uiso 1 1 calc R U . . .
C30 C 0.0891(14) 0.1433(12) -0.2192(10) 0.065(5) Uani 1 1 d . . . . .
H30A H 0.171886 0.115354 -0.237788 0.078 Uiso 1 1 calc R U . . .
H30B H 0.015655 0.121866 -0.267288 0.078 Uiso 1 1 calc R U . . .
C31 C 0.0488(15) 0.1037(11) -0.1439(10) 0.064(5) Uani 1 1 d . . . . .
H31A H -0.046178 0.111565 -0.13707 0.076 Uiso 1 1 calc R U . . .
H31B H 0.061885 0.026183 -0.151088 0.076 Uiso 1 1 calc R U . . .
C32 C 0.1451(14) 0.1801(12) -0.0692(9) 0.053(4) Uiso 1 1 d . . . . .
H32A H 0.105271 0.189488 -0.016563 0.064 Uiso 1 1 calc R U . . .
H32B H 0.232 0.15175 -0.06247 0.064 Uiso 1 1 calc R U . . .
C33 C 0.018(2) 0.3186(19) 0.5397(14) 0.08(3) Uiso 0.61 1 d G . P A 1
C34 C 0.0307(19) 0.2123(18) 0.4950(14) 0.063(8) Uiso 0.61 1 d G . P A 1
H34A H 0.103635 0.177813 0.511736 0.076 Uiso 0.61 1 calc R U P A 1
C35 C -0.064(2) 0.1566(13) 0.4258(13) 0.063(7) Uiso 0.61 1 d G . P A 1
H35A H -0.055436 0.083941 0.395259 0.076 Uiso 0.61 1 calc R U P A 1
C36 C -0.1705(19) 0.2071(17) 0.4014(12) 0.069(8) Uiso 0.61 1 d G . P A 1
H36A H -0.235094 0.168944 0.354078 0.083 Uiso 0.61 1 calc R U P A 1
C37 C -0.183(2) 0.3133(17) 0.4461(14) 0.067(8) Uiso 0.61 1 d G . P A 1
H37A H -0.255681 0.34782 0.429375 0.08 Uiso 0.61 1 calc R U P A 1
C38 C -0.088(3) 0.3691(14) 0.5153(16) 0.134(18) Uiso 0.61 1 d G . P A 1
H38A H -0.09661 0.441695 0.545853 0.161 Uiso 0.61 1 calc R U P A 1
C39 C 0.130(4) 0.374(3) 0.610(2) 0.098(13) Uiso 0.61 1 d . . P A 1
H39A H 0.111744 0.447981 0.637342 0.147 Uiso 0.61 1 calc R U P A 1
H39B H 0.13513 0.331629 0.651018 0.147 Uiso 0.61 1 calc R U P A 1
H39C H 0.215364 0.378545 0.587572 0.147 Uiso 0.61 1 calc R U P A 1
C33B C 0.027(4) 0.313(3) 0.544(2) 0.10(5) Uiso 0.39 1 d G . P B 2
C34B C -0.082(3) 0.340(2) 0.4995(19) 0.032(9) Uiso 0.39 1 d G . P B 2
H34B H -0.106567 0.411138 0.516848 0.038 Uiso 0.39 1 calc R U P B 2
C35B C -0.154(3) 0.262(2) 0.4293(19) 0.087(15) Uiso 0.39 1 d G . P B 2
H35B H -0.229005 0.281083 0.398733 0.104 Uiso 0.39 1 calc R U P B 2
C36B C -0.118(3) 0.158(2) 0.4040(18) 0.073(13) Uiso 0.39 1 d G . P B 2
H36B H -0.167684 0.105216 0.356002 0.088 Uiso 0.39 1 calc R U P B 2
C37B C -0.009(3) 0.131(2) 0.449(2) 0.048(10) Uiso 0.39 1 d G . P B 2
H37B H 0.016074 0.059401 0.431386 0.057 Uiso 0.39 1 calc R U P B 2
C38B C 0.064(3) 0.208(3) 0.519(2) 0.14(3) Uiso 0.39 1 d G . P B 2
H38B H 0.138513 0.189454 0.549501 0.167 Uiso 0.39 1 calc R U P B 2
C39B C 0.074(7) 0.403(5) 0.622(4) 0.12(2) Uiso 0.39 1 d . . P B 2
H39D H 0.150671 0.385018 0.653746 0.175 Uiso 0.39 1 calc R U P B 2
H39E H 0.100537 0.470569 0.606503 0.175 Uiso 0.39 1 calc R U P B 2
H39F H 0.000264 0.413912 0.65552 0.175 Uiso 0.39 1 calc R U P B 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 0 '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 0.006 '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'
Cr Cr 0.3209 0.6236 '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
_geom_angle_publ_flag
O6 Tb1 O5 81.5(3) . . ?
O6 Tb1 O8 68.1(3) . . ?
O5 Tb1 O8 69.8(3) . . ?
O6 Tb1 O2 75.1(3) . . ?
O5 Tb1 O2 142.0(3) . . ?
O8 Tb1 O2 73.8(3) . . ?
O6 Tb1 O7 83.5(3) . . ?
O5 Tb1 O7 132.5(3) . . ?
O8 Tb1 O7 141.6(3) . . ?
O2 Tb1 O7 74.3(3) . . ?
O6 Tb1 O4 137.0(3) . 2_665 ?
O5 Tb1 O4 72.7(2) . 2_665 ?
O8 Tb1 O4 70.9(3) . 2_665 ?
O2 Tb1 O4 105.4(3) . 2_665 ?
O7 Tb1 O4 138.9(3) . 2_665 ?
O6 Tb1 O10 143.6(3) . . ?
O5 Tb1 O10 88.0(3) . . ?
O8 Tb1 O10 139.4(3) . . ?
O2 Tb1 O10 128.0(3) . . ?
O7 Tb1 O10 78.2(3) . . ?
O4 Tb1 O10 70.1(3) 2_665 . ?
O6 Tb1 O9 148.7(3) . . ?
O5 Tb1 O9 129.7(3) . . ?
O8 Tb1 O9 119.7(3) . . ?
O2 Tb1 O9 78.5(3) . . ?
O7 Tb1 O9 73.4(3) . . ?
O4 Tb1 O9 66.6(3) 2_665 . ?
O10 Tb1 O9 51.4(2) . . ?
O6 Tb1 N1 67.9(3) . . ?
O5 Tb1 N1 68.5(3) . . ?
O8 Tb1 N1 122.3(3) . . ?
O2 Tb1 N1 126.1(3) . . ?
O7 Tb1 N1 64.1(3) . . ?
O4 Tb1 N1 128.4(3) 2_665 . ?
O10 Tb1 N1 75.8(3) . . ?
O9 Tb1 N1 117.4(3) . . ?
O6 Tb1 N2 160.8(3) . . ?
O5 Tb1 N2 107.4(3) . . ?
O8 Tb1 N2 130.7(3) . . ?
O2 Tb1 N2 104.4(3) . . ?
O7 Tb1 N2 77.9(3) . . ?
O4 Tb1 N2 62.1(3) 2_665 . ?
O10 Tb1 N2 25.9(2) . . ?
O9 Tb1 N2 26.0(2) . . ?
N1 Tb1 N2 99.0(3) . . ?
O6 Tb1 Cr1 75.5(2) . 2_665 ?
O5 Tb1 Cr1 34.10(19) . 2_665 ?
O8 Tb1 Cr1 36.09(18) . 2_665 ?
O2 Tb1 Cr1 109.76(19) . 2_665 ?
O7 Tb1 Cr1 156.45(18) . 2_665 ?
O4 Tb1 Cr1 63.72(19) 2_665 2_665 ?
O10 Tb1 Cr1 112.90(19) . 2_665 ?
O9 Tb1 Cr1 130.0(2) . 2_665 ?
N1 Tb1 Cr1 97.5(2) . 2_665 ?
N2 Tb1 Cr1 121.4(2) . 2_665 ?
O6 Tb1 Cr1 33.27(19) . . ?
O5 Tb1 Cr1 78.05(19) . . ?
O8 Tb1 Cr1 35.53(18) . . ?
O2 Tb1 Cr1 65.87(18) . . ?
O7 Tb1 Cr1 110.27(19) . . ?
O4 Tb1 Cr1 106.38(19) 2_665 . ?
O10 Tb1 Cr1 166.03(19) . . ?
O9 Tb1 Cr1 140.64(19) . . ?
N1 Tb1 Cr1 97.5(2) . . ?
N2 Tb1 Cr1 163.5(2) . . ?
Cr1 Tb1 Cr1 55.13(6) 2_665 . ?
C9 Fe1 C7 67.0(6) . . ?
C9 Fe1 C2 139.3(6) . . ?
C7 Fe1 C2 109.2(6) . . ?
C9 Fe1 C10 40.0(6) . . ?
C7 Fe1 C10 68.4(7) . . ?
C2 Fe1 C10 177.5(6) . . ?
C9 Fe1 C8 39.5(6) . . ?
C7 Fe1 C8 41.0(6) . . ?
C2 Fe1 C8 109.9(5) . . ?
C10 Fe1 C8 68.2(7) . . ?
C9 Fe1 C5 114.4(6) . . ?
C7 Fe1 C5 177.1(6) . . ?
C2 Fe1 C5 68.1(5) . . ?
C10 Fe1 C5 114.4(6) . . ?
C8 Fe1 C5 138.5(6) . . ?
C9 Fe1 C3 177.7(5) . . ?
C7 Fe1 C3 110.7(6) . . ?
C2 Fe1 C3 41.1(4) . . ?
C10 Fe1 C3 139.4(7) . . ?
C8 Fe1 C3 138.8(6) . . ?
C5 Fe1 C3 67.9(5) . . ?
C9 Fe1 C6 112.7(6) . . ?
C7 Fe1 C6 136.8(6) . . ?
C2 Fe1 C6 41.1(4) . . ?
C10 Fe1 C6 140.7(8) . . ?
C8 Fe1 C6 109.6(6) . . ?
C5 Fe1 C6 40.5(4) . . ?
C3 Fe1 C6 69.1(5) . . ?
C9 Fe1 C11 66.9(7) . . ?
C7 Fe1 C11 39.8(6) . . ?
C2 Fe1 C11 137.1(7) . . ?
C10 Fe1 C11 41.0(7) . . ?
C8 Fe1 C11 67.8(6) . . ?
C5 Fe1 C11 142.9(7) . . ?
C3 Fe1 C11 111.2(6) . . ?
C6 Fe1 C11 176.6(7) . . ?
C9 Fe1 C4 140.9(6) . . ?
C7 Fe1 C4 140.3(6) . . ?
C2 Fe1 C4 68.8(5) . . ?
C10 Fe1 C4 113.1(6) . . ?
C8 Fe1 C4 178.2(6) . . ?
C5 Fe1 C4 40.0(5) . . ?
C3 Fe1 C4 40.8(5) . . ?
C6 Fe1 C4 68.6(5) . . ?
C11 Fe1 C4 114.0(6) . . ?
C18 Fe2 C13 121.0(5) . . ?
C18 Fe2 C14 106.6(6) . . ?
C13 Fe2 C14 41.6(4) . . ?
C18 Fe2 C20 66.8(6) . . ?
C13 Fe2 C20 117.8(5) . . ?
C14 Fe2 C20 153.4(5) . . ?
C18 Fe2 C17 157.2(5) . . ?
C13 Fe2 C17 40.7(5) . . ?
C14 Fe2 C17 68.7(6) . . ?
C20 Fe2 C17 106.9(6) . . ?
C18 Fe2 C16 160.4(5) . . ?
C13 Fe2 C16 69.2(5) . . ?
C14 Fe2 C16 69.0(5) . . ?
C20 Fe2 C16 125.8(6) . . ?
C17 Fe2 C16 40.7(5) . . ?
C18 Fe2 C19 40.3(5) . . ?
C13 Fe2 C19 103.1(5) . . ?
C14 Fe2 C19 119.0(5) . . ?
C20 Fe2 C19 39.2(5) . . ?
C17 Fe2 C19 121.0(5) . . ?
C16 Fe2 C19 158.9(6) . . ?
C18 Fe2 C22 67.2(6) . . ?
C13 Fe2 C22 156.1(6) . . ?
C14 Fe2 C22 162.2(6) . . ?
C20 Fe2 C22 41.5(5) . . ?
C17 Fe2 C22 123.6(6) . . ?
C16 Fe2 C22 110.8(6) . . ?
C19 Fe2 C22 68.0(5) . . ?
C18 Fe2 C15 124.5(6) . . ?
C13 Fe2 C15 68.2(5) . . ?
C14 Fe2 C15 40.4(5) . . ?
C20 Fe2 C15 164.0(6) . . ?
C17 Fe2 C15 67.2(6) . . ?
C16 Fe2 C15 40.1(5) . . ?
C19 Fe2 C15 156.7(6) . . ?
C22 Fe2 C15 128.2(5) . . ?
C18 Fe2 C21 40.0(5) . . ?
C13 Fe2 C21 158.5(6) . . ?
C14 Fe2 C21 124.0(5) . . ?
C20 Fe2 C21 68.6(6) . . ?
C17 Fe2 C21 160.6(6) . . ?
C16 Fe2 C21 125.6(5) . . ?
C19 Fe2 C21 68.2(5) . . ?
C22 Fe2 C21 40.6(5) . . ?
C15 Fe2 C21 111.7(5) . . ?
O6 Cr1 O1 91.2(3) . . ?
O6 Cr1 O3 92.6(3) . . ?
O1 Cr1 O3 95.2(3) . . ?
O6 Cr1 O5 175.6(3) . 2_665 ?
O1 Cr1 O5 92.4(3) . 2_665 ?
O3 Cr1 O5 89.6(3) . 2_665 ?
O6 Cr1 O8 82.7(3) . . ?
O1 Cr1 O8 92.2(3) . . ?
O3 Cr1 O8 171.4(3) . . ?
O5 Cr1 O8 94.5(3) 2_665 . ?
O6 Cr1 O8 91.2(3) . 2_665 ?
O1 Cr1 O8 169.3(3) . 2_665 ?
O3 Cr1 O8 95.1(3) . 2_665 ?
O5 Cr1 O8 84.9(3) 2_665 2_665 ?
O8 Cr1 O8 77.8(3) . 2_665 ?
O6 Cr1 Tb1 134.9(2) . 2_665 ?
O1 Cr1 Tb1 133.7(2) . 2_665 ?
O3 Cr1 Tb1 88.0(2) . 2_665 ?
O5 Cr1 Tb1 41.4(2) 2_665 2_665 ?
O8 Cr1 Tb1 90.2(2) . 2_665 ?
O8 Cr1 Tb1 44.0(2) 2_665 2_665 ?
O6 Cr1 Tb1 39.8(2) . . ?
O1 Cr1 Tb1 85.3(2) . . ?
O3 Cr1 Tb1 132.4(3) . . ?
O5 Cr1 Tb1 138.0(2) 2_665 . ?
O8 Cr1 Tb1 43.8(2) . . ?
O8 Cr1 Tb1 89.8(2) 2_665 . ?
Tb1 Cr1 Tb1 124.87(6) 2_665 . ?
C1 O1 Cr1 127.2(7) . . ?
C1 O2 Tb1 135.4(7) . . ?
C12 O3 Cr1 123.8(8) . . ?
C12 O4 Tb1 137.0(7) . 2_665 ?
C23 O5 Cr1 122.4(7) . 2_665 ?
C23 O5 Tb1 123.3(7) . . ?
Cr1 O5 Tb1 104.5(3) 2_665 . ?
C25 O6 Cr1 133.7(7) . . ?
C25 O6 Tb1 119.3(7) . . ?
Cr1 O6 Tb1 106.9(3) . . ?
C27 O7 Tb1 125.8(7) . . ?
C27 O7 H1 115.3 . . ?
Tb1 O7 H1 116.9 . . ?
Cr1 O8 Cr1 102.2(3) . 2_665 ?
Cr1 O8 Tb1 100.6(3) . . ?
Cr1 O8 Tb1 99.9(3) 2_665 . ?
Cr1 O8 H2 125.5 . . ?
Cr1 O8 H2 120.6 2_665 . ?
Tb1 O8 H2 103.2 . . ?
N2 O9 Tb1 91.9(6) . . ?
N2 O10 Tb1 94.6(6) . . ?
C24 N1 C28 111.1(9) . . ?
C24 N1 C26 110.7(9) . . ?
C28 N1 C26 112.6(9) . . ?
C24 N1 Tb1 104.0(6) . . ?
C28 N1 Tb1 108.4(6) . . ?
C26 N1 Tb1 109.7(6) . . ?
O10 N2 O11 119.6(9) . . ?
O10 N2 O9 119.7(9) . . ?
O11 N2 O9 120.4(9) . . ?
O10 N2 Tb1 59.5(5) . . ?
O11 N2 Tb1 171.4(8) . . ?
O9 N2 Tb1 62.0(5) . . ?
O2 C1 O1 125.3(11) . . ?
O2 C1 C2 120.2(11) . . ?
O1 C1 C2 114.5(11) . . ?
C3 C2 C6 108.7(11) . . ?
C3 C2 C1 126.6(11) . . ?
C6 C2 C1 124.5(11) . . ?
C3 C2 Fe1 70.1(7) . . ?
C6 C2 Fe1 70.5(7) . . ?
C1 C2 Fe1 121.1(8) . . ?
C2 C3 C4 107.7(11) . . ?
C2 C3 Fe1 68.7(7) . . ?
C4 C3 Fe1 70.6(8) . . ?
C2 C3 H3A 126.1 . . ?
C4 C3 H3A 126.1 . . ?
Fe1 C3 H3A 126.1 . . ?
C5 C4 C3 106.8(12) . . ?
C5 C4 Fe1 69.0(8) . . ?
C3 C4 Fe1 68.6(7) . . ?
C5 C4 H4A 126.6 . . ?
C3 C4 H4A 126.6 . . ?
Fe1 C4 H4A 127.3 . . ?
C4 C5 C6 110.7(12) . . ?
C4 C5 Fe1 71.0(8) . . ?
C6 C5 Fe1 70.2(7) . . ?
C4 C5 H5A 124.6 . . ?
C6 C5 H5A 124.6 . . ?
Fe1 C5 H5A 125.8 . . ?
C5 C6 C2 106.1(11) . . ?
C5 C6 Fe1 69.4(7) . . ?
C2 C6 Fe1 68.4(7) . . ?
C5 C6 H6A 126.9 . . ?
C2 C6 H6A 126.9 . . ?
Fe1 C6 H6A 126.9 . . ?
C11 C7 C8 109.3(16) . . ?
C11 C7 Fe1 72.0(9) . . ?
C8 C7 Fe1 70.6(8) . . ?
C11 C7 H7A 125.4 . . ?
C8 C7 H7A 125.4 . . ?
Fe1 C7 H7A 123.6 . . ?
C9 C8 C7 105.2(14) . . ?
C9 C8 Fe1 68.3(9) . . ?
C7 C8 Fe1 68.4(9) . . ?
C9 C8 H8A 127.4 . . ?
C7 C8 H8A 127.4 . . ?
Fe1 C8 H8A 127.3 . . ?
C8 C9 C10 113.0(17) . . ?
C8 C9 Fe1 72.2(10) . . ?
C10 C9 Fe1 71.8(10) . . ?
C8 C9 H9A 123.5 . . ?
C10 C9 H9A 123.5 . . ?
Fe1 C9 H9A 124 . . ?
C9 C10 C11 105.0(16) . . ?
C9 C10 Fe1 68.1(9) . . ?
C11 C10 Fe1 70.3(9) . . ?
C9 C10 H10A 127.5 . . ?
C11 C10 H10A 127.5 . . ?
Fe1 C10 H10A 125.7 . . ?
C7 C11 C10 107.5(16) . . ?
C7 C11 Fe1 68.2(9) . . ?
C10 C11 Fe1 68.7(9) . . ?
C7 C11 H11A 126.3 . . ?
C10 C11 H11A 126.3 . . ?
Fe1 C11 H11A 128.4 . . ?
O4 C12 O3 124.7(10) . . ?
O4 C12 C13 121.4(11) . . ?
O3 C12 C13 113.8(11) . . ?
C17 C13 C14 107.0(11) . . ?
C17 C13 C12 127.7(12) . . ?
C14 C13 C12 124.6(12) . . ?
C17 C13 Fe2 69.8(7) . . ?
C14 C13 Fe2 69.3(7) . . ?
C12 C13 Fe2 118.4(8) . . ?
C15 C14 C13 106.9(12) . . ?
C15 C14 Fe2 70.7(7) . . ?
C13 C14 Fe2 69.2(7) . . ?
C15 C14 H14A 126.5 . . ?
C13 C14 H14A 126.5 . . ?
Fe2 C14 H14A 125.1 . . ?
C16 C15 C14 109.9(11) . . ?
C16 C15 Fe2 69.2(8) . . ?
C14 C15 Fe2 68.9(7) . . ?
C16 C15 H15A 125.1 . . ?
C14 C15 H15A 125.1 . . ?
Fe2 C15 H15A 128.5 . . ?
C15 C16 C17 106.7(12) . . ?
C15 C16 Fe2 70.6(8) . . ?
C17 C16 Fe2 69.5(7) . . ?
C15 C16 H16A 126.6 . . ?
C17 C16 H16A 126.6 . . ?
Fe2 C16 H16A 124.8 . . ?
C13 C17 C16 109.4(13) . . ?
C13 C17 Fe2 69.5(8) . . ?
C16 C17 Fe2 69.7(8) . . ?
C13 C17 H17A 125.3 . . ?
C16 C17 H17A 125.3 . . ?
Fe2 C17 H17A 127.1 . . ?
C21 C18 C19 111.5(14) . . ?
C21 C18 Fe2 72.2(8) . . ?
C19 C18 Fe2 71.4(9) . . ?
C21 C18 H18A 124.2 . . ?
C19 C18 H18A 124.2 . . ?
Fe2 C18 H18A 123.7 . . ?
C20 C19 C18 107.2(13) . . ?
C20 C19 Fe2 70.1(8) . . ?
C18 C19 Fe2 68.3(8) . . ?
C20 C19 H19A 126.4 . . ?
C18 C19 H19A 126.4 . . ?
Fe2 C19 H19A 126.6 . . ?
C19 C20 C22 108.6(14) . . ?
C19 C20 Fe2 70.7(8) . . ?
C22 C20 Fe2 69.6(8) . . ?
C19 C20 H20A 125.7 . . ?
C22 C20 H20A 125.7 . . ?
Fe2 C20 H20A 125.7 . . ?
C18 C21 C22 105.5(13) . . ?
C18 C21 Fe2 67.8(8) . . ?
C22 C21 Fe2 69.1(8) . . ?
C18 C21 H21A 127.2 . . ?
C22 C21 H21A 127.2 . . ?
Fe2 C21 H21A 127.4 . . ?
C21 C22 C20 107.1(13) . . ?
C21 C22 Fe2 70.4(7) . . ?
C20 C22 Fe2 69.0(7) . . ?
C21 C22 H22A 126.4 . . ?
C20 C22 H22A 126.4 . . ?
Fe2 C22 H22A 125.8 . . ?
O5 C23 C24 109.1(9) . . ?
O5 C23 H23A 109.9 . . ?
C24 C23 H23A 109.9 . . ?
O5 C23 H23B 109.9 . . ?
C24 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
N1 C24 C23 111.8(10) . . ?
N1 C24 H24A 109.3 . . ?
C23 C24 H24A 109.3 . . ?
N1 C24 H24B 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
O6 C25 C26 110.6(10) . . ?
O6 C25 H25A 109.5 . . ?
C26 C25 H25A 109.5 . . ?
O6 C25 H25B 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C25 C26 N1 111.3(9) . . ?
C25 C26 H26A 109.4 . . ?
N1 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
N1 C26 H26B 109.4 . . ?
H26A C26 H26B 108 . . ?
O7 C27 C28 108.2(10) . . ?
O7 C27 H27A 110.1 . . ?
C28 C27 H27A 110.1 . . ?
O7 C27 H27B 110.1 . . ?
C28 C27 H27B 110.1 . . ?
H27A C27 H27B 108.4 . . ?
N1 C28 C27 109.8(9) . . ?
N1 C28 H28A 109.7 . . ?
C27 C28 H28A 109.7 . . ?
N1 C28 H28B 109.7 . . ?
C27 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C29 O12 C32 110.7(9) . . ?
O12 C29 C30 106.6(12) . . ?
O12 C29 H29A 110.4 . . ?
C30 C29 H29A 110.4 . . ?
O12 C29 H29B 110.4 . . ?
C30 C29 H29B 110.4 . . ?
H29A C29 H29B 108.6 . . ?
C29 C30 C31 100.1(11) . . ?
C29 C30 H30A 111.8 . . ?
C31 C30 H30A 111.8 . . ?
C29 C30 H30B 111.8 . . ?
C31 C30 H30B 111.8 . . ?
H30A C30 H30B 109.5 . . ?
C32 C31 C30 103.0(12) . . ?
C32 C31 H31A 111.2 . . ?
C30 C31 H31A 111.2 . . ?
C32 C31 H31B 111.2 . . ?
C30 C31 H31B 111.2 . . ?
H31A C31 H31B 109.1 . . ?
O12 C32 C31 103.3(11) . . ?
O12 C32 H32A 111.1 . . ?
C31 C32 H32A 111.1 . . ?
O12 C32 H32B 111.1 . . ?
C31 C32 H32B 111.1 . . ?
H32A C32 H32B 109.1 . . ?
C34 C33 C38 120 . . ?
C34 C33 C39 116(2) . . ?
C38 C33 C39 124(2) . . ?
C33 C34 C35 120 . . ?
C33 C34 H34A 120 . . ?
C35 C34 H34A 120 . . ?
C36 C35 C34 120 . . ?
C36 C35 H35A 120 . . ?
C34 C35 H35A 120 . . ?
C37 C36 C35 120 . . ?
C37 C36 H36A 120 . . ?
C35 C36 H36A 120 . . ?
C38 C37 C36 120 . . ?
C38 C37 H37A 120 . . ?
C36 C37 H37A 120 . . ?
C37 C38 C33 120 . . ?
C37 C38 H38A 120 . . ?
C33 C38 H38A 120 . . ?
C33 C39 H39A 109.5 . . ?
C33 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C33 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C34B C33B C38B 120 . . ?
C34B C33B C39B 109(3) . . ?
C38B C33B C39B 131(3) . . ?
C35B C34B C33B 120 . . ?
C35B C34B H34B 120 . . ?
C33B C34B H34B 120 . . ?
C34B C35B C36B 120 . . ?
C34B C35B H35B 120 . . ?
C36B C35B H35B 120 . . ?
C37B C36B C35B 120 . . ?
C37B C36B H36B 120 . . ?
C35B C36B H36B 120 . . ?
C36B C37B C38B 120 . . ?
C36B C37B H37B 120 . . ?
C38B C37B H37B 120 . . ?
C37B C38B C33B 120 . . ?
C37B C38B H38B 120 . . ?
C33B C38B H38B 120 . . ?
C33B C39B H39D 109.5 . . ?
C33B C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C33B C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O6 2.268(7) . ?
Tb1 O5 2.314(8) . ?
Tb1 O8 2.388(8) . ?
Tb1 O2 2.398(7) . ?
Tb1 O7 2.427(8) . ?
Tb1 O4 2.429(7) 2_665 ?
Tb1 O10 2.485(7) . ?
Tb1 O9 2.540(7) . ?
Tb1 N1 2.627(8) . ?
Tb1 N2 2.874(9) . ?
Tb1 Cr1 3.386(2) 2_665 ?
Tb1 Cr1 3.388(2) . ?
Fe1 C9 1.984(16) . ?
Fe1 C7 2.003(15) . ?
Fe1 C2 2.021(13) . ?
Fe1 C10 2.032(16) . ?
Fe1 C8 2.032(14) . ?
Fe1 C5 2.039(13) . ?
Fe1 C3 2.039(13) . ?
Fe1 C6 2.049(12) . ?
Fe1 C11 2.052(14) . ?
Fe1 C4 2.065(14) . ?
Fe2 C18 1.991(15) . ?
Fe2 C13 2.020(12) . ?
Fe2 C14 2.021(12) . ?
Fe2 C20 2.023(14) . ?
Fe2 C17 2.024(14) . ?
Fe2 C16 2.026(13) . ?
Fe2 C19 2.030(13) . ?
Fe2 C22 2.031(13) . ?
Fe2 C15 2.045(12) . ?
Fe2 C21 2.048(13) . ?
Cr1 O6 1.942(8) . ?
Cr1 O1 1.954(8) . ?
Cr1 O3 1.954(7) . ?
Cr1 O5 1.961(8) 2_665 ?
Cr1 O8 2.003(7) . ?
Cr1 O8 2.025(8) 2_665 ?
O1 C1 1.303(14) . ?
O2 C1 1.244(13) . ?
O3 C12 1.318(14) . ?
O4 C12 1.237(14) . ?
O5 C23 1.416(12) . ?
O6 C25 1.414(13) . ?
O7 C27 1.436(14) . ?
O7 H1 0.9 . ?
O8 H2 0.9 . ?
O9 N2 1.262(11) . ?
O10 N2 1.259(11) . ?
O11 N2 1.260(11) . ?
N1 C24 1.473(14) . ?
N1 C28 1.479(14) . ?
N1 C26 1.518(13) . ?
C1 C2 1.470(16) . ?
C2 C3 1.426(16) . ?
C2 C6 1.428(16) . ?
C3 C4 1.432(18) . ?
C3 H3A 0.95 . ?
C4 C5 1.405(18) . ?
C4 H4A 0.95 . ?
C5 C6 1.414(16) . ?
C5 H5A 0.95 . ?
C6 H6A 0.95 . ?
C7 C11 1.38(2) . ?
C7 C8 1.41(2) . ?
C7 H7A 0.95 . ?
C8 C9 1.36(2) . ?
C8 H8A 0.95 . ?
C9 C10 1.38(2) . ?
C9 H9A 0.95 . ?
C10 C11 1.43(2) . ?
C10 H10A 0.95 . ?
C11 H11A 0.95 . ?
C12 C13 1.465(15) . ?
C13 C17 1.405(17) . ?
C13 C14 1.434(15) . ?
C14 C15 1.403(16) . ?
C14 H14A 0.95 . ?
C15 C16 1.398(18) . ?
C15 H15A 0.95 . ?
C16 C17 1.410(16) . ?
C16 H16A 0.95 . ?
C17 H17A 0.95 . ?
C18 C21 1.382(17) . ?
C18 C19 1.385(17) . ?
C18 H18A 0.95 . ?
C19 C20 1.360(18) . ?
C19 H19A 0.95 . ?
C20 C22 1.436(18) . ?
C20 H20A 0.95 . ?
C21 C22 1.415(19) . ?
C21 H21A 0.95 . ?
C22 H22A 0.95 . ?
C23 C24 1.514(16) . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C25 C26 1.484(15) . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C27 C28 1.519(17) . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
O12 C29 1.426(16) . ?
O12 C32 1.488(16) . ?
C29 C30 1.544(18) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C30 C31 1.55(2) . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C31 C32 1.531(17) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C33 C34 1.39 . ?
C33 C38 1.39 . ?
C33 C39 1.50(4) . ?
C34 C35 1.39 . ?
C34 H34A 0.95 . ?
C35 C36 1.39 . ?
C35 H35A 0.95 . ?
C36 C37 1.39 . ?
C36 H36A 0.95 . ?
C37 C38 1.39 . ?
C37 H37A 0.95 . ?
C38 H38A 0.95 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C33B C34B 1.39 . ?
C33B C38B 1.39 . ?
C33B C39B 1.48(6) . ?
C34B C35B 1.39 . ?
C34B H34B 0.95 . ?
C35B C36B 1.39 . ?
C35B H35B 0.95 . ?
C36B C37B 1.39 . ?
C36B H36B 0.95 . ?
C37B C38B 1.39 . ?
C37B H37B 0.95 . ?
C38B H38B 0.95 . ?
C39B H39D 0.98 . ?
C39B H39E 0.98 . ?
C39B H39F 0.98 . ?
