#------------------------------------------------------------------------------
#$Date: 2025-12-03 01:20:40 +0100 (Wed 03 de Dec de 2025) $
#$Revision: 304011 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/99/7719961.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_7719961
loop_
_publ_author_name
'Ferrari-Argachá, Carolina'
'Valiero, Santiago'
'Rojas-Dotti, Carlos'
'Loaces, Aparicio'
'Chiozzone, Raúl'
'Moliner, Fernando Nicolás'
'Suescun, Leopoldo'
'Cano, Joan'
'Lloret, Francesc'
'Martínez-Lillo, José'
'González, Ricardo'
_publ_section_title
;
 Self-assembly of lanthanide-based Single-Ion Magnets (SIMs) into 1D
 networks via Re(IV)-based metalloligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT01890K
_journal_year                    2025
_chemical_formula_sum            'C61 H97 Br10 N6 O11 Re2 Tb'
_chemical_formula_weight         2420.86
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-11-04 deposited with the CCDC.	2025-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.926(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.4143(7)
_cell_length_b                   35.6069(10)
_cell_length_c                   15.8737(8)
_cell_measurement_reflns_used    1387
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.60
_cell_volume                     9513.6(8)
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'APEX3 (Bruker, 2016)'
_computing_molecular_graphics    'SHELXLE 2011 (Sheldrick, 2008)'
_computing_publication_material  'SHELXLE 2011 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1078
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            144734
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.785
_exptl_absorpt_coefficient_mu    7.533
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_description       block
_exptl_crystal_F_000             5230
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.644
_refine_diff_density_min         -1.886
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     986
_refine_ls_number_reflns         17395
_refine_ls_number_restraints     1170
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0664
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0159P)²+142.4526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1220
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13532
_reflns_number_total             17395
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01890k2.cif
_cod_data_source_block           2407411
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        9513.7(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7719961
_shelx_shelxl_version_number     2018/3
_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.
;
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
Re1 Re 0.48843(2) 0.69140(2) 0.33188(3) 0.03318(12) Uani 1 1 d . . . . .
Re2 Re 0.97971(2) 0.66633(2) 0.63698(3) 0.03821(13) Uani 1 1 d . . . . .
Tb1 Tb 0.71037(3) 0.49412(2) 0.44288(3) 0.02269(11) Uani 1 1 d . . . . .
Br1 Br 0.34170(7) 0.68536(4) 0.24092(11) 0.0696(5) Uani 1 1 d . . . . .
Br2 Br 0.51282(7) 0.65409(3) 0.21327(9) 0.0469(3) Uani 1 1 d . . . . .
Br3 Br 0.63351(6) 0.69375(3) 0.42677(8) 0.0323(2) Uani 1 1 d . . . . .
Br4 Br 0.46404(8) 0.72206(3) 0.45889(12) 0.0616(4) Uani 1 1 d . . . . .
Br5 Br 0.49147(7) 0.75099(3) 0.25412(12) 0.0624(4) Uani 1 1 d . . . . .
Br6 Br 0.83718(6) 0.66782(3) 0.52926(8) 0.0409(3) Uani 1 1 d . . . . .
Br7 Br 0.94669(8) 0.62417(4) 0.74187(9) 0.0634(4) Uani 1 1 d . . . . .
Br8 Br 1.12337(7) 0.66155(4) 0.74088(11) 0.0703(5) Uani 1 1 d . . . . .
Br9 Br 1.01249(8) 0.70368(3) 0.52337(12) 0.0620(4) Uani 1 1 d . . . . .
Br10 Br 0.96721(7) 0.72320(4) 0.71887(11) 0.0726(5) Uani 1 1 d . . . . .
O1 O 0.5772(4) 0.51277(18) 0.4340(6) 0.0384(19) Uani 1 1 d . . . . .
O2 O 0.6655(4) 0.55723(18) 0.4597(5) 0.0313(17) Uani 1 1 d . . . . .
O3 O 1.1730(3) 0.54667(17) 0.4806(5) 0.0253(15) Uani 1 1 d . . . . .
O4 O 1.1862(4) 0.60886(18) 0.5024(6) 0.044(2) Uani 1 1 d . . . . .
O5 O 0.3438(4) 0.55771(18) 0.5145(6) 0.0391(19) Uani 1 1 d . . . . .
O6 O 0.2966(4) 0.61374(19) 0.4583(6) 0.0400(19) Uani 1 1 d . . . . .
O7 O 0.8234(3) 0.53177(17) 0.4767(4) 0.0244(15) Uani 1 1 d . . . . .
O8 O 0.8825(4) 0.50769(18) 0.3888(5) 0.0305(16) Uani 1 1 d . . . . .
O9 O 0.7596(4) 0.46779(18) 0.3339(4) 0.0281(15) Uani 1 1 d . . . . .
N1 N 0.4850(4) 0.6374(2) 0.3970(6) 0.0249(18) Uani 1 1 d . . . . .
N2 N 0.9935(4) 0.6162(2) 0.5662(6) 0.0275(19) Uani 1 1 d . . . . .
N3 N 0.6080(5) 0.4626(2) 0.2958(6) 0.033(2) Uani 1 1 d . . . . .
N4 N 0.6915(5) 0.5358(2) 0.2939(6) 0.034(2) Uani 1 1 d . . . . .
C1 C 0.4242(5) 0.6289(3) 0.4190(7) 0.027(2) Uani 1 1 d . . . . .
H1 H 0.385682 0.647133 0.410858 0.033 Uiso 1 1 calc R U . . .
C2 C 0.4164(5) 0.5948(3) 0.4530(6) 0.023(2) Uani 1 1 d . . . . .
C3 C 0.4711(5) 0.5667(3) 0.4620(7) 0.028(2) Uani 1 1 d . . . . .
H3 H 0.465357 0.542769 0.482250 0.034 Uiso 1 1 calc R U . . .
C4 C 0.5347(5) 0.5754(3) 0.4399(7) 0.024(2) Uani 1 1 d . . . . .
C5 C 0.5409(6) 0.6113(3) 0.4086(7) 0.030(2) Uani 1 1 d . . . . .
H5 H 0.584445 0.617348 0.395496 0.036 Uiso 1 1 calc R U . . .
C6 C 0.5967(6) 0.5465(3) 0.4456(7) 0.026(2) Uani 1 1 d . . . . .
C7 C 1.0601(5) 0.6118(3) 0.5491(7) 0.026(2) Uani 1 1 d . . . . .
H7 H 1.098397 0.630679 0.567729 0.031 Uiso 1 1 calc R U . . .
C8 C 1.0727(5) 0.5808(2) 0.5058(6) 0.0176(19) Uani 1 1 d . . . . .
C9 C 1.0150(5) 0.5534(2) 0.4753(7) 0.023(2) Uani 1 1 d . . . . .
H9 H 1.022509 0.532001 0.446242 0.028 Uiso 1 1 calc R U . . .
C10 C 0.9461(5) 0.5581(2) 0.4882(6) 0.0175(19) Uani 1 1 d . . . . .
C11 C 0.9387(5) 0.5894(2) 0.5365(6) 0.021(2) Uani 1 1 d . . . . .
H11 H 0.893499 0.591662 0.548475 0.025 Uiso 1 1 calc R U . . .
C12 C 0.8793(5) 0.5300(2) 0.4491(7) 0.023(2) Uani 1 1 d . . . . .
C13 C 1.1499(5) 0.5779(3) 0.4950(7) 0.023(2) Uani 1 1 d . . . . .
C14 C 0.3471(5) 0.5876(3) 0.4785(7) 0.025(2) Uani 1 1 d . . . . .
C15 C 0.5341(6) 0.4505(3) 0.2834(9) 0.045(3) Uani 1 1 d . . . . .
H15 H 0.517829 0.452573 0.331523 0.054 Uiso 1 1 calc R U . . .
C16 C 0.4835(7) 0.4352(3) 0.2015(10) 0.059(4) Uani 1 1 d . . . . .
H16 H 0.434058 0.426661 0.196033 0.071 Uiso 1 1 calc R U . . .
C17 C 0.5029(8) 0.4321(3) 0.1273(9) 0.057(4) Uani 1 1 d . . . . .
H17 H 0.467423 0.422237 0.071520 0.069 Uiso 1 1 calc R U . . .
C18 C 0.5788(7) 0.4445(3) 0.1389(9) 0.051(3) Uani 1 1 d . . . . .
H18 H 0.595332 0.443216 0.090841 0.061 Uiso 1 1 calc R U . . .
C19 C 0.6283(6) 0.4587(3) 0.2243(8) 0.036(3) Uani 1 1 d . . . . .
C20 C 0.7114(6) 0.4751(3) 0.2418(8) 0.039(3) Uani 1 1 d . . . . .
O10 O 0.7406(15) 0.4587(16) 0.172(3) 0.061(3) Uani 0.310(16) 1 d D U P A 1
C26 C 0.8216(14) 0.4535(13) 0.2046(16) 0.067(4) Uani 0.310(16) 1 d D U P A 1
H26A H 0.838286 0.432634 0.247639 0.080 Uiso 0.310(16) 1 calc R U P A 1
H26B H 0.849830 0.475907 0.235267 0.080 Uiso 0.310(16) 1 calc R U P A 1
C27 C 0.838(2) 0.4445(15) 0.1144(17) 0.090(9) Uani 0.310(16) 1 d D U P A 1
H27A H 0.889441 0.453318 0.123371 0.135 Uiso 0.310(16) 1 calc R U P A 1
H27B H 0.798265 0.456983 0.062075 0.135 Uiso 0.310(16) 1 calc R U P A 1
H27C H 0.834390 0.417913 0.103676 0.135 Uiso 0.310(16) 1 calc R U P A 1
O10A O 0.7390(9) 0.4618(6) 0.1833(12) 0.061(3) Uani 0.690(16) 1 d D U P A 2
C26A C 0.7689(11) 0.4258(5) 0.1947(11) 0.066(4) Uani 0.690(16) 1 d D U P A 2
H26C H 0.729538 0.407775 0.195187 0.079 Uiso 0.690(16) 1 calc R U P A 2
H26D H 0.815879 0.423550 0.251770 0.079 Uiso 0.690(16) 1 calc R U P A 2
C27A C 0.7903(15) 0.4192(8) 0.1073(13) 0.108(7) Uani 0.690(16) 1 d D U P A 2
H27D H 0.844744 0.425943 0.123085 0.162 Uiso 0.690(16) 1 calc R U P A 2
H27E H 0.756369 0.434391 0.056753 0.162 Uiso 0.690(16) 1 calc R U P A 2
H27F H 0.782677 0.393169 0.089746 0.162 Uiso 0.690(16) 1 calc R U P A 2
C21 C 0.7007(6) 0.5169(3) 0.2251(7) 0.032(2) Uani 1 1 d . . . . .
C22 C 0.6963(6) 0.5349(4) 0.1453(8) 0.048(3) Uani 1 1 d . . . . .
H22 H 0.700518 0.521020 0.097773 0.057 Uiso 1 1 calc R U . . .
C23 C 0.6859(7) 0.5730(4) 0.1369(10) 0.055(4) Uani 1 1 d . . . . .
H23 H 0.683771 0.585642 0.084655 0.066 Uiso 1 1 calc R U . . .
C24 C 0.6788(7) 0.5920(3) 0.2090(10) 0.055(4) Uani 1 1 d . . . . .
H24 H 0.671923 0.617897 0.205754 0.066 Uiso 1 1 calc R U . . .
C25 C 0.6817(6) 0.5730(3) 0.2851(8) 0.037(3) Uani 1 1 d . . . . .
H25 H 0.676677 0.586453 0.332634 0.045 Uiso 1 1 calc R U . . .
N5 N 0.2633(4) 0.24354(17) 0.2709(4) 0.0434(15) Uani 1 1 d D U . . .
C28 C 0.1911(6) 0.2225(2) 0.2691(8) 0.0427(19) Uani 1 1 d D U . . .
H28A H 0.193704 0.221787 0.331305 0.051 Uiso 1 1 calc R U . . .
H28B H 0.144069 0.236654 0.231701 0.051 Uiso 1 1 calc R U . . .
C29 C 0.1809(6) 0.1828(2) 0.2328(9) 0.050(2) Uani 1 1 d D U . . .
H29A H 0.176918 0.183161 0.169924 0.060 Uiso 1 1 calc R U . . .
H29B H 0.227800 0.168316 0.269527 0.060 Uiso 1 1 calc R U . . .
C30 C 0.1097(7) 0.1638(3) 0.2344(10) 0.063(3) Uani 1 1 d D U . . .
H30A H 0.114472 0.163391 0.297480 0.075 Uiso 1 1 calc R U . . .
H30B H 0.063403 0.178740 0.198737 0.075 Uiso 1 1 calc R U . . .
C31 C 0.0955(9) 0.1248(3) 0.1984(10) 0.076(4) Uani 1 1 d D U . . .
H31A H 0.052198 0.114104 0.209095 0.114 Uiso 1 1 calc R U . . .
H31B H 0.142523 0.110073 0.229265 0.114 Uiso 1 1 calc R U . . .
H31C H 0.082622 0.125094 0.133381 0.114 Uiso 1 1 calc R U . . .
C32 C 0.2568(6) 0.2482(3) 0.1729(6) 0.052(2) Uani 1 1 d D U . . .
H32A H 0.305821 0.259090 0.175276 0.062 Uiso 1 1 calc R U . . .
H32B H 0.251352 0.223529 0.145105 0.062 Uiso 1 1 calc R U . . .
C33 C 0.1886(8) 0.2723(4) 0.1120(7) 0.068(2) Uani 1 1 d D U . . .
H33A H 0.139610 0.260908 0.108682 0.081 Uiso 1 1 calc R U . . .
H33B H 0.193244 0.296599 0.141221 0.081 Uiso 1 1 calc R U . . .
C34 C 0.1818(9) 0.2783(4) 0.0171(7) 0.085(3) Uani 1 1 d D U . . .
H34A H 0.179173 0.253918 -0.011350 0.102 Uiso 1 1 calc R U . . .
H34B H 0.229902 0.290534 0.020370 0.102 Uiso 1 1 calc R U . . .
C35 C 0.1128(11) 0.3008(5) -0.0436(10) 0.121(5) Uani 1 1 d D U . . .
H35A H 0.102166 0.295657 -0.106892 0.182 Uiso 1 1 calc R U . . .
H35B H 0.124420 0.327066 -0.031363 0.182 Uiso 1 1 calc R U . . .
H35C H 0.067049 0.294436 -0.031985 0.182 Uiso 1 1 calc R U . . .
C36 C 0.2654(6) 0.2818(2) 0.3145(8) 0.045(2) Uani 1 1 d D U . . .
H36A H 0.215403 0.294478 0.280077 0.054 Uiso 1 1 calc R U . . .
H36B H 0.269387 0.278036 0.376753 0.054 Uiso 1 1 calc R U . . .
C37 C 0.3322(7) 0.3070(2) 0.3183(9) 0.056(2) Uani 1 1 d D U . . .
H37A H 0.381170 0.298283 0.366921 0.067 Uiso 1 1 calc R U . . .
H37B H 0.338203 0.304958 0.260514 0.067 Uiso 1 1 calc R U . . .
C38 C 0.3208(7) 0.3473(3) 0.3350(10) 0.070(3) Uani 1 1 d D U . . .
H38A H 0.315664 0.349380 0.393257 0.084 Uiso 1 1 calc R U . . .
H38B H 0.271433 0.355901 0.286940 0.084 Uiso 1 1 calc R U . . .
C39 C 0.3862(9) 0.3725(4) 0.3374(11) 0.092(4) Uani 1 1 d D U . . .
H39A H 0.394139 0.369490 0.281640 0.138 Uiso 1 1 calc R U . . .
H39B H 0.434229 0.366109 0.389320 0.138 Uiso 1 1 calc R U . . .
H39C H 0.372350 0.398089 0.342833 0.138 Uiso 1 1 calc R U . . .
C40 C 0.3387(6) 0.2215(3) 0.3245(7) 0.058(2) Uani 1 1 d D U . . .
H40A H 0.337882 0.198556 0.291254 0.069 Uiso 1 1 calc R U . . .
H40B H 0.384011 0.236203 0.327235 0.069 Uiso 1 1 calc R U . . .
C41 C 0.3501(8) 0.2115(4) 0.4212(7) 0.076(3) Uani 1 1 d D U . . .
H41A H 0.364304 0.234219 0.458120 0.091 Uiso 1 1 calc R U . . .
H41B H 0.299533 0.202991 0.419519 0.091 Uiso 1 1 calc R U . . .
C42 C 0.4102(9) 0.1827(4) 0.4684(9) 0.093(3) Uani 1 1 d D U . . .
H42A H 0.461913 0.192362 0.476687 0.112 Uiso 1 1 calc R U . . .
H42B H 0.399581 0.160879 0.428587 0.112 Uiso 1 1 calc R U . . .
C43 C 0.4141(11) 0.1704(4) 0.5595(9) 0.109(5) Uani 1 1 d D U . . .
H43A H 0.369705 0.154357 0.550803 0.163 Uiso 1 1 calc R U . . .
H43B H 0.412438 0.191986 0.594905 0.163 Uiso 1 1 calc R U . . .
H43C H 0.462650 0.156883 0.591725 0.163 Uiso 1 1 calc R U . . .
N6 N 0.7715(4) 0.25283(18) 0.5236(5) 0.0454(12) Uani 0.622(6) 1 d D U P B 1
C44 C 0.7600(9) 0.2748(4) 0.4377(9) 0.0465(18) Uani 0.622(6) 1 d D U P B 1
H44A H 0.745818 0.257167 0.386905 0.056 Uiso 0.622(6) 1 calc R U P B 1
H44B H 0.810731 0.285756 0.446263 0.056 Uiso 0.622(6) 1 calc R U P B 1
C45 C 0.6986(10) 0.3058(5) 0.4096(11) 0.049(2) Uani 0.622(6) 1 d D U P B 1
H45A H 0.647351 0.295342 0.400700 0.059 Uiso 0.622(6) 1 calc R U P B 1
H45B H 0.712924 0.324231 0.458625 0.059 Uiso 0.622(6) 1 calc R U P B 1
C46 C 0.6922(11) 0.3245(5) 0.3235(11) 0.055(2) Uani 0.622(6) 1 d D U P B 1
H46A H 0.745447 0.331363 0.331086 0.067 Uiso 0.622(6) 1 calc R U P B 1
H46B H 0.672956 0.306007 0.274520 0.067 Uiso 0.622(6) 1 calc R U P B 1
C47 C 0.6420(12) 0.3581(5) 0.2912(14) 0.061(3) Uani 0.622(6) 1 d D U P B 1
H47A H 0.599987 0.357222 0.312310 0.092 Uiso 0.622(6) 1 calc R U P B 1
H47B H 0.619630 0.358823 0.225081 0.092 Uiso 0.622(6) 1 calc R U P B 1
H47C H 0.673608 0.380168 0.315167 0.092 Uiso 0.622(6) 1 calc R U P B 1
C48 C 0.7795(8) 0.2796(4) 0.6020(9) 0.047(2) Uani 0.622(6) 1 d D U P B 1
H48A H 0.730300 0.293578 0.583781 0.056 Uiso 0.622(6) 1 calc R U P B 1
H48B H 0.784773 0.264526 0.655154 0.056 Uiso 0.622(6) 1 calc R U P B 1
C49 C 0.8471(9) 0.3074(4) 0.6323(12) 0.050(2) Uani 0.622(6) 1 d D U P B 1
H49A H 0.896831 0.293657 0.656029 0.060 Uiso 0.622(6) 1 calc R U P B 1
H49B H 0.844555 0.321440 0.578810 0.060 Uiso 0.622(6) 1 calc R U P B 1
C50 C 0.8472(10) 0.3342(5) 0.7035(12) 0.053(3) Uani 0.622(6) 1 d D U P B 1
H50A H 0.796588 0.347250 0.678627 0.064 Uiso 0.622(6) 1 calc R U P B 1
H50B H 0.848324 0.319537 0.755458 0.064 Uiso 0.622(6) 1 calc R U P B 1
C51 C 0.9096(11) 0.3630(5) 0.7401(14) 0.063(4) Uani 0.622(6) 1 d D U P B 1
H51A H 0.960467 0.351767 0.753391 0.095 Uiso 0.622(6) 1 calc R U P B 1
H51B H 0.908926 0.373413 0.795543 0.095 Uiso 0.622(6) 1 calc R U P B 1
H51C H 0.900059 0.382541 0.695217 0.095 Uiso 0.622(6) 1 calc R U P B 1
C52 C 0.6978(7) 0.2288(4) 0.5032(10) 0.0486(19) Uani 0.622(6) 1 d D U P B 1
H52A H 0.651738 0.245098 0.477791 0.058 Uiso 0.622(6) 1 calc R U P B 1
H52B H 0.694238 0.210956 0.455609 0.058 Uiso 0.622(6) 1 calc R U P B 1
C53 C 0.6923(10) 0.2073(4) 0.5821(10) 0.054(2) Uani 0.622(6) 1 d D U P B 1
H53A H 0.742829 0.195134 0.616657 0.064 Uiso 0.622(6) 1 calc R U P B 1
H53B H 0.682385 0.224793 0.623057 0.064 Uiso 0.622(6) 1 calc R U P B 1
C54 C 0.6286(9) 0.1784(4) 0.5515(14) 0.058(3) Uani 0.622(6) 1 d D U P B 1
H54A H 0.612730 0.173669 0.601786 0.069 Uiso 0.622(6) 1 calc R U P B 1
H54B H 0.582876 0.188756 0.500836 0.069 Uiso 0.622(6) 1 calc R U P B 1
C55 C 0.6491(12) 0.1421(5) 0.5214(16) 0.071(4) Uani 0.622(6) 1 d D U P B 1
H55A H 0.691384 0.145744 0.501587 0.106 Uiso 0.622(6) 1 calc R U P B 1
H55B H 0.603368 0.132230 0.471313 0.106 Uiso 0.622(6) 1 calc R U P B 1
H55C H 0.665861 0.124659 0.571944 0.106 Uiso 0.622(6) 1 calc R U P B 1
C56 C 0.8464(7) 0.2294(4) 0.5554(10) 0.0480(18) Uani 0.622(6) 1 d D U P B 1
H56A H 0.889928 0.245546 0.558812 0.058 Uiso 0.622(6) 1 calc R U P B 1
H56B H 0.857967 0.220587 0.617381 0.058 Uiso 0.622(6) 1 calc R U P B 1
C57 C 0.8443(8) 0.1959(4) 0.4963(12) 0.051(2) Uani 0.622(6) 1 d D U P B 1
H57A H 0.803719 0.178538 0.496216 0.061 Uiso 0.622(6) 1 calc R U P B 1
H57B H 0.830252 0.204158 0.433390 0.061 Uiso 0.622(6) 1 calc R U P B 1
C58 C 0.9221(8) 0.1762(4) 0.5299(13) 0.054(3) Uani 0.622(6) 1 d D U P B 1
H58A H 0.960288 0.192941 0.521842 0.065 Uiso 0.622(6) 1 calc R U P B 1
H58B H 0.939396 0.172043 0.595594 0.065 Uiso 0.622(6) 1 calc R U P B 1
C59 C 0.9257(12) 0.1400(5) 0.4871(15) 0.067(4) Uani 0.622(6) 1 d D U P B 1
H59A H 0.878661 0.136871 0.431414 0.100 Uiso 0.622(6) 1 calc R U P B 1
H59B H 0.929084 0.119940 0.528975 0.100 Uiso 0.622(6) 1 calc R U P B 1
H59C H 0.971607 0.139496 0.472851 0.100 Uiso 0.622(6) 1 calc R U P B 1
N6A N 0.7715(4) 0.25283(18) 0.5236(5) 0.0454(12) Uani 0.378(6) 1 d D U P B 2
C44A C 0.7057(8) 0.2769(5) 0.4547(13) 0.0469(19) Uani 0.378(6) 1 d D U P B 2
H44C H 0.667673 0.260437 0.409544 0.056 Uiso 0.378(6) 1 calc R U P B 2
H44D H 0.678228 0.289662 0.487207 0.056 Uiso 0.378(6) 1 calc R U P B 2
C45A C 0.7324(12) 0.3059(7) 0.4042(17) 0.051(2) Uani 0.378(6) 1 d D U P B 2
H45C H 0.751484 0.327843 0.443335 0.061 Uiso 0.378(6) 1 calc R U P B 2
H45D H 0.776667 0.295826 0.393043 0.061 Uiso 0.378(6) 1 calc R U P B 2
C46A C 0.6696(16) 0.3178(7) 0.3151(13) 0.055(2) Uani 0.378(6) 1 d D U P B 2
H46C H 0.695252 0.326277 0.275845 0.067 Uiso 0.378(6) 1 calc R U P B 2
H46D H 0.638273 0.295881 0.286115 0.067 Uiso 0.378(6) 1 calc R U P B 2
C47A C 0.6146(17) 0.3475(9) 0.317(2) 0.061(3) Uani 0.378(6) 1 d D U P B 2
H47D H 0.601957 0.344039 0.369288 0.092 Uiso 0.378(6) 1 calc R U P B 2
H47E H 0.566839 0.346348 0.261443 0.092 Uiso 0.378(6) 1 calc R U P B 2
H47F H 0.639257 0.371631 0.320819 0.092 Uiso 0.378(6) 1 calc R U P B 2
C48A C 0.8336(9) 0.2778(5) 0.5934(13) 0.0479(19) Uani 0.378(6) 1 d D U P B 2
H48C H 0.873170 0.262086 0.639061 0.057 Uiso 0.378(6) 1 calc R U P B 2
H48D H 0.860211 0.292131 0.562224 0.057 Uiso 0.378(6) 1 calc R U P B 2
C49A C 0.8003(11) 0.3048(7) 0.6422(16) 0.051(2) Uani 0.378(6) 1 d D U P B 2
H49C H 0.779235 0.326626 0.603394 0.061 Uiso 0.378(6) 1 calc R U P B 2
H49D H 0.756561 0.292722 0.650865 0.061 Uiso 0.378(6) 1 calc R U P B 2
C50A C 0.8597(15) 0.3173(8) 0.7331(13) 0.055(3) Uani 0.378(6) 1 d D U P B 2
H50C H 0.832352 0.331680 0.763349 0.065 Uiso 0.378(6) 1 calc R U P B 2
H50D H 0.882028 0.295287 0.770502 0.065 Uiso 0.378(6) 1 calc R U P B 2
C51A C 0.9257(15) 0.3404(10) 0.731(2) 0.065(4) Uani 0.378(6) 1 d D U P B 2
H51D H 0.961431 0.324756 0.716596 0.098 Uiso 0.378(6) 1 calc R U P B 2
H51E H 0.953686 0.351720 0.790590 0.098 Uiso 0.378(6) 1 calc R U P B 2
H51F H 0.904862 0.359674 0.685433 0.098 Uiso 0.378(6) 1 calc R U P B 2
C52A C 0.7358(12) 0.2264(5) 0.5707(12) 0.048(2) Uani 0.378(6) 1 d D U P B 2
H52C H 0.701860 0.241021 0.591761 0.058 Uiso 0.378(6) 1 calc R U P B 2
H52D H 0.778620 0.216405 0.624943 0.058 Uiso 0.378(6) 1 calc R U P B 2
C53A C 0.6878(17) 0.1938(6) 0.5148(15) 0.053(2) Uani 0.378(6) 1 d D U P B 2
H53C H 0.643527 0.203318 0.461206 0.064 Uiso 0.378(6) 1 calc R U P B 2
H53D H 0.720847 0.178790 0.493313 0.064 Uiso 0.378(6) 1 calc R U P B 2
C54A C 0.6571(18) 0.1698(7) 0.5694(17) 0.057(3) Uani 0.378(6) 1 d D U P B 2
H54C H 0.702323 0.161188 0.623283 0.068 Uiso 0.378(6) 1 calc R U P B 2
H54D H 0.625404 0.185555 0.591285 0.068 Uiso 0.378(6) 1 calc R U P B 2
C55A C 0.609(2) 0.1366(7) 0.525(2) 0.066(5) Uani 0.378(6) 1 d D U P B 2
H55D H 0.595086 0.123307 0.569141 0.099 Uiso 0.378(6) 1 calc R U P B 2
H55E H 0.639013 0.120332 0.502978 0.099 Uiso 0.378(6) 1 calc R U P B 2
H55F H 0.561431 0.144437 0.474356 0.099 Uiso 0.378(6) 1 calc R U P B 2
C56A C 0.8110(11) 0.2320(5) 0.4697(11) 0.0471(19) Uani 0.378(6) 1 d D U P B 2
H56C H 0.770230 0.218111 0.420576 0.057 Uiso 0.378(6) 1 calc R U P B 2
H56D H 0.832216 0.250511 0.440881 0.057 Uiso 0.378(6) 1 calc R U P B 2
C57A C 0.8768(15) 0.2050(8) 0.5224(14) 0.051(2) Uani 0.378(6) 1 d D U P B 2
H57C H 0.920769 0.218985 0.567215 0.061 Uiso 0.378(6) 1 calc R U P B 2
H57D H 0.857839 0.187569 0.555800 0.061 Uiso 0.378(6) 1 calc R U P B 2
C58A C 0.9059(16) 0.1835(8) 0.4620(16) 0.053(3) Uani 0.378(6) 1 d D U P B 2
H58C H 0.862253 0.168409 0.420304 0.064 Uiso 0.378(6) 1 calc R U P B 2
H58D H 0.919866 0.201299 0.424719 0.064 Uiso 0.378(6) 1 calc R U P B 2
C59A C 0.9747(17) 0.1585(9) 0.508(2) 0.067(4) Uani 0.378(6) 1 d D . P B 2
H59D H 1.003993 0.166942 0.570472 0.100 Uiso 0.378(6) 1 calc R U P B 2
H59E H 1.008543 0.158945 0.475616 0.100 Uiso 0.378(6) 1 calc R U P B 2
H59F H 0.956321 0.133316 0.509201 0.100 Uiso 0.378(6) 1 calc R U P B 2
O11 O 0.7436(5) 0.5026(2) 0.6025(6) 0.0525(19) Uani 0.348(13) 1 d . U P C 1
H11A H 0.712466 0.485572 0.598693 0.079 Uiso 0.348(13) 1 calc R U P C 1
C60 C 0.8058(14) 0.5127(13) 0.726(3) 0.076(3) Uani 0.348(13) 1 d D U P C 1
H60A H 0.785519 0.534070 0.747814 0.091 Uiso 0.348(13) 1 calc R U P C 1
H60B H 0.808610 0.491102 0.764648 0.091 Uiso 0.348(13) 1 calc R U P C 1
C61 C 0.8867(14) 0.5213(12) 0.725(3) 0.074(5) Uani 0.348(13) 1 d D U P C 1
H61A H 0.879409 0.535449 0.670694 0.112 Uiso 0.348(13) 1 calc R U P C 1
H61B H 0.913672 0.498239 0.725112 0.112 Uiso 0.348(13) 1 calc R U P C 1
H61C H 0.917984 0.535727 0.778730 0.112 Uiso 0.348(13) 1 calc R U P C 1
O11A O 0.7436(5) 0.5026(2) 0.6025(6) 0.0525(19) Uani 0.652(13) 1 d . . P C 2
H11B H 0.714687 0.494072 0.625817 0.079 Uiso 0.652(13) 1 calc R U P C 2
C60A C 0.7871(14) 0.5386(4) 0.6571(16) 0.076(3) Uani 0.652(13) 1 d D U P C 2
H60C H 0.785332 0.535565 0.716911 0.091 Uiso 0.652(13) 1 calc R U P C 2
H60D H 0.842202 0.534520 0.667517 0.091 Uiso 0.652(13) 1 calc R U P C 2
C61A C 0.7757(11) 0.5809(4) 0.6392(14) 0.060(4) Uani 0.652(13) 1 d D U P C 2
H61D H 0.825486 0.592098 0.647295 0.090 Uiso 0.652(13) 1 calc R U P C 2
H61E H 0.756838 0.591877 0.681739 0.090 Uiso 0.652(13) 1 calc R U P C 2
H61F H 0.737604 0.585096 0.577265 0.090 Uiso 0.652(13) 1 calc R U P C 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'
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'
Br Br -0.2901 2.4595 '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'
Re Re -1.0185 7.2310 '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
N1 Re1 Br5 178.2(2) . . ?
N1 Re1 Br3 88.4(2) . . ?
Br5 Re1 Br3 92.14(4) . . ?
N1 Re1 Br4 87.4(2) . . ?
Br5 Re1 Br4 94.37(5) . . ?
Br3 Re1 Br4 89.83(5) . . ?
N1 Re1 Br2 86.4(2) . . ?
Br5 Re1 Br2 91.88(5) . . ?
Br3 Re1 Br2 89.83(4) . . ?
Br4 Re1 Br2 173.74(4) . . ?
N1 Re1 Br1 88.1(2) . . ?
Br5 Re1 Br1 91.35(4) . . ?
Br3 Re1 Br1 176.51(4) . . ?
Br4 Re1 Br1 89.87(6) . . ?
Br2 Re1 Br1 90.08(5) . . ?
N2 Re2 Br10 178.79(19) . . ?
N2 Re2 Br6 88.51(19) . . ?
Br10 Re2 Br6 92.68(4) . . ?
N2 Re2 Br8 88.34(19) . . ?
Br10 Re2 Br8 90.47(4) . . ?
Br6 Re2 Br8 176.84(4) . . ?
N2 Re2 Br7 87.8(2) . . ?
Br10 Re2 Br7 92.42(6) . . ?
Br6 Re2 Br7 89.82(5) . . ?
Br8 Re2 Br7 89.88(6) . . ?
N2 Re2 Br9 87.2(2) . . ?
Br10 Re2 Br9 92.56(6) . . ?
Br6 Re2 Br9 89.36(5) . . ?
Br8 Re2 Br9 90.67(6) . . ?
Br7 Re2 Br9 174.98(5) . . ?
O5 Tb1 O7 146.3(2) 3_666 . ?
O5 Tb1 O9 103.2(2) 3_666 . ?
O7 Tb1 O9 80.3(2) . . ?
O5 Tb1 O2 119.6(2) 3_666 . ?
O7 Tb1 O2 76.0(2) . . ?
O9 Tb1 O2 132.0(2) . . ?
O5 Tb1 O3 77.3(2) 3_666 3_766 ?
O7 Tb1 O3 73.1(2) . 3_766 ?
O9 Tb1 O3 67.9(2) . 3_766 ?
O2 Tb1 O3 138.8(2) . 3_766 ?
O5 Tb1 O1 72.5(2) 3_666 . ?
O7 Tb1 O1 128.5(2) . . ?
O9 Tb1 O1 134.6(2) . . ?
O2 Tb1 O1 52.6(2) . . ?
O3 Tb1 O1 145.7(2) 3_766 . ?
O5 Tb1 N3 71.2(3) 3_666 . ?
O7 Tb1 N3 135.1(2) . . ?
O9 Tb1 N3 62.5(2) . . ?
O2 Tb1 N3 110.0(2) . . ?
O3 Tb1 N3 111.0(2) 3_766 . ?
O1 Tb1 N3 74.0(3) . . ?
O5 Tb1 N4 140.8(3) 3_666 . ?
O7 Tb1 N4 70.9(2) . . ?
O9 Tb1 N4 62.7(2) . . ?
O2 Tb1 N4 70.2(2) . . ?
O3 Tb1 N4 122.2(2) 3_766 . ?
O1 Tb1 N4 91.7(2) . . ?
N3 Tb1 N4 70.0(3) . . ?
O5 Tb1 C6 96.4(2) 3_666 . ?
O7 Tb1 C6 102.3(2) . . ?
O9 Tb1 C6 139.2(3) . . ?
O2 Tb1 C6 26.4(2) . . ?
O3 Tb1 C6 152.4(3) 3_766 . ?
O1 Tb1 C6 26.2(2) . . ?
N3 Tb1 C6 91.6(3) . . ?
N4 Tb1 C6 79.4(3) . . ?
C6 O1 Tb1 91.8(5) . . ?
C6 O2 Tb1 93.6(5) . . ?
C13 O3 Tb1 136.8(6) . 3_766 ?
C14 O5 Tb1 159.5(6) . 3_666 ?
C12 O7 Tb1 131.1(6) . . ?
C20 O9 Tb1 114.2(6) . . ?
C1 N1 C5 119.2(8) . . ?
C1 N1 Re1 120.5(6) . . ?
C5 N1 Re1 120.2(6) . . ?
C11 N2 C7 117.5(8) . . ?
C11 N2 Re2 122.8(6) . . ?
C7 N2 Re2 119.7(6) . . ?
C19 N3 C15 116.8(10) . . ?
C19 N3 Tb1 117.3(6) . . ?
C15 N3 Tb1 125.9(8) . . ?
C25 N4 C21 117.6(9) . . ?
C25 N4 Tb1 127.0(7) . . ?
C21 N4 Tb1 115.1(6) . . ?
N1 C1 C2 122.6(8) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 119.8(8) . . ?
C1 C2 C14 119.6(8) . . ?
C3 C2 C14 120.5(8) . . ?
C2 C3 C4 117.7(9) . . ?
C2 C3 H3 121.2 . . ?
C4 C3 H3 121.2 . . ?
C3 C4 C5 119.7(8) . . ?
C3 C4 C6 121.9(8) . . ?
C5 C4 C6 118.4(8) . . ?
N1 C5 C4 120.9(8) . . ?
N1 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
O1 C6 O2 121.9(8) . . ?
O1 C6 C4 118.8(8) . . ?
O2 C6 C4 119.3(8) . . ?
O1 C6 Tb1 61.9(5) . . ?
O2 C6 Tb1 60.0(5) . . ?
C4 C6 Tb1 175.8(7) . . ?
N2 C7 C8 122.5(8) . . ?
N2 C7 H7 118.8 . . ?
C8 C7 H7 118.8 . . ?
C7 C8 C9 119.0(8) . . ?
C7 C8 C13 118.2(8) . . ?
C9 C8 C13 122.8(8) . . ?
C10 C9 C8 119.2(9) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 118.9(8) . . ?
C9 C10 C12 120.3(8) . . ?
C11 C10 C12 120.8(8) . . ?
N2 C11 C10 122.7(8) . . ?
N2 C11 H11 118.6 . . ?
C10 C11 H11 118.6 . . ?
O8 C12 O7 125.8(8) . . ?
O8 C12 C10 116.5(8) . . ?
O7 C12 C10 117.5(8) . . ?
O3 C13 O4 125.9(8) . . ?
O3 C13 C8 119.4(8) . . ?
O4 C13 C8 114.6(8) . . ?
O5 C14 O6 126.2(8) . . ?
O5 C14 C2 118.8(8) . . ?
O6 C14 C2 115.0(8) . . ?
N3 C15 C16 121.2(13) . . ?
N3 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C17 C16 C15 122.4(12) . . ?
C17 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C16 C17 C18 117.1(11) . . ?
C16 C17 H17 121.5 . . ?
C18 C17 H17 121.5 . . ?
C19 C18 C17 117.9(12) . . ?
C19 C18 H18 121.0 . . ?
C17 C18 H18 121.0 . . ?
N3 C19 C18 124.6(10) . . ?
N3 C19 C20 113.8(9) . . ?
C18 C19 C20 121.4(11) . . ?
O10A C20 O9 114.2(11) . . ?
O10A C20 C21 107.0(14) . . ?
O9 C20 C21 110.5(9) . . ?
O9 C20 O10 115.4(15) . . ?
C21 C20 O10 108(2) . . ?
O10A C20 C19 111.9(13) . . ?
O9 C20 C19 106.3(9) . . ?
C21 C20 C19 106.8(8) . . ?
O10 C20 C19 109.7(19) . . ?
C26 O10 C20 115(2) . . ?
O10 C26 C27 104.4(13) . . ?
O10 C26 H26A 110.9 . . ?
C27 C26 H26A 110.9 . . ?
O10 C26 H26B 110.9 . . ?
C27 C26 H26B 110.9 . . ?
H26A C26 H26B 108.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 O10A C26A 119.4(18) . . ?
O10A C26A C27A 104.4(13) . . ?
O10A C26A H26C 110.9 . . ?
C27A C26A H26C 110.9 . . ?
O10A C26A H26D 110.9 . . ?
C27A C26A H26D 110.9 . . ?
H26C C26A H26D 108.9 . . ?
C26A C27A H27D 109.5 . . ?
C26A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C26A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
N4 C21 C22 121.9(10) . . ?
N4 C21 C20 113.5(9) . . ?
C22 C21 C20 124.5(10) . . ?
C23 C22 C21 119.8(12) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 117.5(12) . . ?
C22 C23 H23 121.3 . . ?
C24 C23 H23 121.3 . . ?
C25 C24 C23 120.5(12) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
N4 C25 C24 122.6(11) . . ?
N4 C25 H25 118.7 . . ?
C24 C25 H25 118.7 . . ?
C28 N5 C32 109.2(7) . . ?
C28 N5 C40 110.5(7) . . ?
C32 N5 C40 107.8(6) . . ?
C28 N5 C36 108.1(6) . . ?
C32 N5 C36 110.2(7) . . ?
C40 N5 C36 111.0(7) . . ?
C29 C28 N5 116.3(6) . . ?
C29 C28 H28A 108.2 . . ?
N5 C28 H28A 108.2 . . ?
C29 C28 H28B 108.2 . . ?
N5 C28 H28B 108.2 . . ?
H28A C28 H28B 107.4 . . ?
C30 C29 C28 113.2(7) . . ?
C30 C29 H29A 108.9 . . ?
C28 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
C28 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C31 C30 C29 116.0(9) . . ?
C31 C30 H30A 108.3 . . ?
C29 C30 H30A 108.3 . . ?
C31 C30 H30B 108.3 . . ?
C29 C30 H30B 108.3 . . ?
H30A C30 H30B 107.4 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 N5 114.8(7) . . ?
C33 C32 H32A 108.6 . . ?
N5 C32 H32A 108.6 . . ?
C33 C32 H32B 108.6 . . ?
N5 C32 H32B 108.6 . . ?
H32A C32 H32B 107.5 . . ?
C34 C33 C32 116.2(8) . . ?
C34 C33 H33A 108.2 . . ?
C32 C33 H33A 108.2 . . ?
C34 C33 H33B 108.2 . . ?
C32 C33 H33B 108.2 . . ?
H33A C33 H33B 107.4 . . ?
C33 C34 C35 116.0(10) . . ?
C33 C34 H34A 108.3 . . ?
C35 C34 H34A 108.3 . . ?
C33 C34 H34B 108.3 . . ?
C35 C34 H34B 108.3 . . ?
H34A C34 H34B 107.4 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 N5 114.9(7) . . ?
C37 C36 H36A 108.5 . . ?
N5 C36 H36A 108.5 . . ?
C37 C36 H36B 108.5 . . ?
N5 C36 H36B 108.5 . . ?
H36A C36 H36B 107.5 . . ?
C38 C37 C36 114.2(8) . . ?
C38 C37 H37A 108.7 . . ?
C36 C37 H37A 108.7 . . ?
C38 C37 H37B 108.7 . . ?
C36 C37 H37B 108.7 . . ?
H37A C37 H37B 107.6 . . ?
C37 C38 C39 114.4(9) . . ?
C37 C38 H38A 108.6 . . ?
C39 C38 H38A 108.6 . . ?
C37 C38 H38B 108.6 . . ?
C39 C38 H38B 108.6 . . ?
H38A C38 H38B 107.6 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 N5 114.3(7) . . ?
C41 C40 H40A 108.7 . . ?
N5 C40 H40A 108.7 . . ?
C41 C40 H40B 108.7 . . ?
N5 C40 H40B 108.7 . . ?
H40A C40 H40B 107.6 . . ?
C42 C41 C40 116.7(9) . . ?
C42 C41 H41A 108.1 . . ?
C40 C41 H41A 108.1 . . ?
C42 C41 H41B 108.1 . . ?
C40 C41 H41B 108.1 . . ?
H41A C41 H41B 107.3 . . ?
C41 C42 C43 115.5(10) . . ?
C41 C42 H42A 108.4 . . ?
C43 C42 H42A 108.4 . . ?
C41 C42 H42B 108.4 . . ?
C43 C42 H42B 108.4 . . ?
H42A C42 H42B 107.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 N6 C56 111.2(8) . . ?
C44 N6 C52 108.2(8) . . ?
C56 N6 C52 112.0(8) . . ?
C44 N6 C48 110.2(8) . . ?
C56 N6 C48 107.3(8) . . ?
C52 N6 C48 107.8(8) . . ?
N6 C44 C45 117.3(8) . . ?
N6 C44 H44A 108.0 . . ?
C45 C44 H44A 108.0 . . ?
N6 C44 H44B 108.0 . . ?
C45 C44 H44B 108.0 . . ?
H44A C44 H44B 107.2 . . ?
C46 C45 C44 111.8(9) . . ?
C46 C45 H45A 109.2 . . ?
C44 C45 H45A 109.2 . . ?
C46 C45 H45B 109.2 . . ?
C44 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
C47 C46 C45 119.4(11) . . ?
C47 C46 H46A 107.5 . . ?
C45 C46 H46A 107.5 . . ?
C47 C46 H46B 107.5 . . ?
C45 C46 H46B 107.5 . . ?
H46A C46 H46B 107.0 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 N6 117.6(8) . . ?
C49 C48 H48A 107.9 . . ?
N6 C48 H48A 107.9 . . ?
C49 C48 H48B 107.9 . . ?
N6 C48 H48B 107.9 . . ?
H48A C48 H48B 107.2 . . ?
C50 C49 C48 114.4(10) . . ?
C50 C49 H49A 108.7 . . ?
C48 C49 H49A 108.7 . . ?
C50 C49 H49B 108.7 . . ?
C48 C49 H49B 108.7 . . ?
H49A C49 H49B 107.6 . . ?
C51 C50 C49 120.7(11) . . ?
C51 C50 H50A 107.2 . . ?
C49 C50 H50A 107.2 . . ?
C51 C50 H50B 107.2 . . ?
C49 C50 H50B 107.2 . . ?
H50A C50 H50B 106.8 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 N6 117.7(9) . . ?
C53 C52 H52A 107.9 . . ?
N6 C52 H52A 107.9 . . ?
C53 C52 H52B 107.9 . . ?
N6 C52 H52B 107.9 . . ?
H52A C52 H52B 107.2 . . ?
C54 C53 C52 113.1(10) . . ?
C54 C53 H53A 109.0 . . ?
C52 C53 H53A 109.0 . . ?
C54 C53 H53B 109.0 . . ?
C52 C53 H53B 109.0 . . ?
H53A C53 H53B 107.8 . . ?
C55 C54 C53 116.1(11) . . ?
C55 C54 H54A 108.3 . . ?
C53 C54 H54A 108.3 . . ?
C55 C54 H54B 108.3 . . ?
C53 C54 H54B 108.3 . . ?
H54A C54 H54B 107.4 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 N6 116.0(8) . . ?
C57 C56 H56A 108.3 . . ?
N6 C56 H56A 108.3 . . ?
C57 C56 H56B 108.3 . . ?
N6 C56 H56B 108.3 . . ?
H56A C56 H56B 107.4 . . ?
C58 C57 C56 111.9(9) . . ?
C58 C57 H57A 109.2 . . ?
C56 C57 H57A 109.2 . . ?
C58 C57 H57B 109.2 . . ?
C56 C57 H57B 109.2 . . ?
H57A C57 H57B 107.9 . . ?
C59 C58 C57 117.7(11) . . ?
C59 C58 H58A 107.9 . . ?
C57 C58 H58A 107.9 . . ?
C59 C58 H58B 107.9 . . ?
C57 C58 H58B 107.9 . . ?
H58A C58 H58B 107.2 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C52A N6A C48A 110.8(10) . . ?
C52A N6A C56A 112.3(10) . . ?
C48A N6A C56A 107.8(9) . . ?
C52A N6A C44A 109.1(10) . . ?
C48A N6A C44A 109.8(10) . . ?
C56A N6A C44A 107.0(9) . . ?
C45A C44A N6A 115.6(10) . . ?
C45A C44A H44C 108.4 . . ?
N6A C44A H44C 108.4 . . ?
C45A C44A H44D 108.4 . . ?
N6A C44A H44D 108.4 . . ?
H44C C44A H44D 107.5 . . ?
C46A C45A C44A 114.0(12) . . ?
C46A C45A H45C 108.8 . . ?
C44A C45A H45C 108.8 . . ?
C46A C45A H45D 108.8 . . ?
C44A C45A H45D 108.8 . . ?
H45C C45A H45D 107.6 . . ?
C47A C46A C45A 117.7(13) . . ?
C47A C46A H46C 107.9 . . ?
C45A C46A H46C 107.9 . . ?
C47A C46A H46D 107.9 . . ?
C45A C46A H46D 107.9 . . ?
H46C C46A H46D 107.2 . . ?
C46A C47A H47D 109.5 . . ?
C46A C47A H47E 109.5 . . ?
H47D C47A H47E 109.5 . . ?
C46A C47A H47F 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C49A C48A N6A 113.8(10) . . ?
C49A C48A H48C 108.8 . . ?
N6A C48A H48C 108.8 . . ?
C49A C48A H48D 108.8 . . ?
N6A C48A H48D 108.8 . . ?
H48C C48A H48D 107.7 . . ?
C50A C49A C48A 113.4(11) . . ?
C50A C49A H49C 108.9 . . ?
C48A C49A H49C 108.9 . . ?
C50A C49A H49D 108.9 . . ?
C48A C49A H49D 108.9 . . ?
H49C C49A H49D 107.7 . . ?
C51A C50A C49A 115.9(13) . . ?
C51A C50A H50C 108.3 . . ?
C49A C50A H50C 108.3 . . ?
C51A C50A H50D 108.3 . . ?
C49A C50A H50D 108.3 . . ?
H50C C50A H50D 107.4 . . ?
C50A C51A H51D 109.5 . . ?
C50A C51A H51E 109.5 . . ?
H51D C51A H51E 109.5 . . ?
C50A C51A H51F 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
N6A C52A C53A 117.2(10) . . ?
N6A C52A H52C 108.0 . . ?
C53A C52A H52C 108.0 . . ?
N6A C52A H52D 108.0 . . ?
C53A C52A H52D 108.0 . . ?
H52C C52A H52D 107.2 . . ?
C54A C53A C52A 111.8(11) . . ?
C54A C53A H53C 109.3 . . ?
C52A C53A H53C 109.3 . . ?
C54A C53A H53D 109.3 . . ?
C52A C53A H53D 109.3 . . ?
H53C C53A H53D 107.9 . . ?
C55A C54A C53A 118.8(13) . . ?
C55A C54A H54C 107.6 . . ?
C53A C54A H54C 107.6 . . ?
C55A C54A H54D 107.6 . . ?
C53A C54A H54D 107.6 . . ?
H54C C54A H54D 107.0 . . ?
C54A C55A H55D 109.5 . . ?
C54A C55A H55E 109.5 . . ?
H55D C55A H55E 109.5 . . ?
C54A C55A H55F 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
C57A C56A N6A 117.3(10) . . ?
C57A C56A H56C 108.0 . . ?
N6A C56A H56C 108.0 . . ?
C57A C56A H56D 108.0 . . ?
N6A C56A H56D 108.0 . . ?
H56C C56A H56D 107.2 . . ?
C58A C57A C56A 112.9(11) . . ?
C58A C57A H57C 109.0 . . ?
C56A C57A H57C 109.0 . . ?
C58A C57A H57D 109.0 . . ?
C56A C57A H57D 109.0 . . ?
H57C C57A H57D 107.8 . . ?
C59A C58A C57A 116.7(12) . . ?
C59A C58A H58C 108.1 . . ?
C57A C58A H58C 108.1 . . ?
C59A C58A H58D 108.1 . . ?
C57A C58A H58D 108.1 . . ?
H58C C58A H58D 107.3 . . ?
C58A C59A H59D 109.5 . . ?
C58A C59A H59E 109.5 . . ?
H59D C59A H59E 109.5 . . ?
C58A C59A H59F 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
C60 O11 H11A 109.5 . . ?
C61 C60 O11 102(2) . . ?
C61 C60 H60A 111.3 . . ?
O11 C60 H60A 111.3 . . ?
C61 C60 H60B 111.3 . . ?
O11 C60 H60B 111.3 . . ?
H60A C60 H60B 109.2 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60A O11A H11B 109.5 . . ?
C61A C60A O11A 134.3(17) . . ?
C61A C60A H60C 103.6 . . ?
O11A C60A H60C 103.6 . . ?
C61A C60A H60D 103.6 . . ?
O11A C60A H60D 103.6 . . ?
H60C C60A H60D 105.3 . . ?
C60A C61A H61D 109.5 . . ?
C60A C61A H61E 109.5 . . ?
H61D C61A H61E 109.5 . . ?
C60A C61A H61F 109.5 . . ?
H61D C61A H61F 109.5 . . ?
H61E C61A H61F 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
Re1 N1 2.197(7) . ?
Re1 Br5 2.4667(12) . ?
Re1 Br3 2.4797(11) . ?
Re1 Br4 2.4886(14) . ?
Re1 Br2 2.4894(14) . ?
Re1 Br1 2.5034(13) . ?
Re2 N2 2.180(8) . ?
Re2 Br10 2.4671(12) . ?
Re2 Br6 2.4850(11) . ?
Re2 Br8 2.4916(12) . ?
Re2 Br7 2.4933(16) . ?
Re2 Br9 2.5036(16) . ?
Tb1 O5 2.325(6) 3_666 ?
Tb1 O7 2.348(6) . ?
Tb1 O9 2.443(6) . ?
Tb1 O2 2.446(6) . ?
Tb1 O3 2.467(6) 3_766 ?
Tb1 O1 2.488(6) . ?
Tb1 N3 2.588(9) . ?
Tb1 N4 2.691(9) . ?
Tb1 C6 2.818(9) . ?
O1 C6 1.247(11) . ?
O2 C6 1.253(11) . ?
O3 C13 1.245(10) . ?
O4 C13 1.269(11) . ?
O5 C14 1.221(11) . ?
O6 C14 1.262(11) . ?
O7 C12 1.273(10) . ?
O8 C12 1.263(11) . ?
O9 C20 1.393(12) . ?
N1 C1 1.336(11) . ?
N1 C5 1.341(11) . ?
N2 C11 1.328(11) . ?
N2 C7 1.368(11) . ?
N3 C19 1.338(14) . ?
N3 C15 1.364(13) . ?
N4 C25 1.337(13) . ?
N4 C21 1.350(13) . ?
C1 C2 1.361(13) . ?
C1 H1 0.9300 . ?
C2 C3 1.386(13) . ?
C2 C14 1.509(12) . ?
C3 C4 1.387(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.396(13) . ?
C4 C6 1.510(12) . ?
C5 H5 0.9300 . ?
C7 C8 1.370(12) . ?
C7 H7 0.9300 . ?
C8 C9 1.378(12) . ?
C8 C13 1.503(12) . ?
C9 C10 1.374(12) . ?
C9 H9 0.9300 . ?
C10 C11 1.390(12) . ?
C10 C12 1.512(12) . ?
C11 H11 0.9300 . ?
C15 C16 1.368(17) . ?
C15 H15 0.9300 . ?
C16 C17 1.367(19) . ?
C16 H16 0.9300 . ?
C17 C18 1.404(17) . ?
C17 H17 0.9300 . ?
C18 C19 1.386(15) . ?
C18 H18 0.9300 . ?
C19 C20 1.553(14) . ?
C20 O10A 1.314(17) . ?
C20 C21 1.512(15) . ?
C20 O10 1.54(3) . ?
O10 C26 1.38(2) . ?
C26 C27 1.61(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
O10A C26A 1.38(2) . ?
C26A C27A 1.61(2) . ?
C26A H26C 0.9700 . ?
C26A H26D 0.9700 . ?
C27A H27D 0.9600 . ?
C27A H27E 0.9600 . ?
C27A H27F 0.9600 . ?
C21 C22 1.392(15) . ?
C22 C23 1.371(17) . ?
C22 H22 0.9300 . ?
C23 C24 1.380(18) . ?
C23 H23 0.9300 . ?
C24 C25 1.367(16) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
N5 C28 1.517(7) . ?
N5 C32 1.519(7) . ?
N5 C40 1.520(7) . ?
N5 C36 1.521(7) . ?
C28 C29 1.509(8) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.485(9) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.482(9) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.504(9) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.475(9) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.483(10) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.506(8) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.487(9) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.489(9) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.505(9) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.472(9) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.485(10) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
N6 C44 1.509(8) . ?
N6 C56 1.512(7) . ?
N6 C52 1.522(8) . ?
N6 C48 1.526(8) . ?
C44 C45 1.513(9) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.481(9) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.470(10) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 C49 1.508(9) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.479(9) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.472(10) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C53 1.506(9) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.485(9) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.481(10) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 C57 1.510(9) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.486(9) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.472(10) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
N6A C52A 1.507(8) . ?
N6A C48A 1.517(8) . ?
N6A C56A 1.523(8) . ?
N6A C44A 1.524(8) . ?
C44A C45A 1.508(9) . ?
C44A H44C 0.9700 . ?
C44A H44D 0.9700 . ?
C45A C46A 1.480(10) . ?
C45A H45C 0.9700 . ?
C45A H45D 0.9700 . ?
C46A C47A 1.472(10) . ?
C46A H46C 0.9700 . ?
C46A H46D 0.9700 . ?
C47A H47D 0.9600 . ?
C47A H47E 0.9600 . ?
C47A H47F 0.9600 . ?
C48A C49A 1.512(9) . ?
C48A H48C 0.9700 . ?
C48A H48D 0.9700 . ?
C49A C50A 1.482(10) . ?
C49A H49C 0.9700 . ?
C49A H49D 0.9700 . ?
C50A C51A 1.476(10) . ?
C50A H50C 0.9700 . ?
C50A H50D 0.9700 . ?
C51A H51D 0.9600 . ?
C51A H51E 0.9600 . ?
C51A H51F 0.9600 . ?
C52A C53A 1.511(9) . ?
C52A H52C 0.9700 . ?
C52A H52D 0.9700 . ?
C53A C54A 1.483(10) . ?
C53A H53C 0.9700 . ?
C53A H53D 0.9700 . ?
C54A C55A 1.474(10) . ?
C54A H54C 0.9700 . ?
C54A H54D 0.9700 . ?
C55A H55D 0.9600 . ?
C55A H55E 0.9600 . ?
C55A H55F 0.9600 . ?
C56A C57A 1.505(9) . ?
C56A H56C 0.9700 . ?
C56A H56D 0.9700 . ?
C57A C58A 1.486(10) . ?
C57A H57C 0.9700 . ?
C57A H57D 0.9700 . ?
C58A C59A 1.479(10) . ?
C58A H58C 0.9700 . ?
C58A H58D 0.9700 . ?
C59A H59D 0.9600 . ?
C59A H59E 0.9600 . ?
C59A H59F 0.9600 . ?
O11 C60 1.86(4) . ?
O11 H11A 0.8200 . ?
C60 C61 1.529(7) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
O11A C60A 1.57(2) . ?
O11A H11B 0.8199 . ?
C60A C61A 1.529(7) . ?
C60A H60C 0.9700 . ?
C60A H60D 0.9700 . ?
C61A H61D 0.9600 . ?
C61A H61E 0.9600 . ?
C61A H61F 0.9600 . ?
