#------------------------------------------------------------------------------
#$Date: 2025-12-03 01:20:40 +0100 (Wed 03 de Dec de 2025) $
#$Revision: 304011 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/99/7719962.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_7719962
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            'C20 H35 Br5 Dy N5 O9 Re'
_chemical_formula_weight         1237.78
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-10-28 deposited with the CCDC.	2025-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                111.967(2)
_cell_angle_beta                 95.813(2)
_cell_angle_gamma                104.973(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2713(4)
_cell_length_b                   14.8567(8)
_cell_length_c                   15.9073(11)
_cell_measurement_reflns_used    2185
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.60
_cell_volume                     1708.02(18)
_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      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            101943
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.773
_diffrn_reflns_theta_min         2.831
_exptl_absorpt_coefficient_mu    11.609
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.407
_exptl_crystal_description       block
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.155
_exptl_transmission_factor_max   0.6334
_exptl_transmission_factor_min   0.4618
_refine_diff_density_max         1.423
_refine_diff_density_min         -1.122
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       0.00133(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         11558
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0195P)²+2.0006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0502
_refine_ls_wR_factor_ref         0.0546
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9321
_reflns_number_total             11558
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01890k2.cif
_cod_data_source_block           LS_CF_ReDy198_2_0m_a
_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        1708.02(17)
_cod_database_code               7719962
_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, -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
Re1 Re 0.86816(2) 1.05525(2) 0.74808(2) 0.02713(4) Uani 1 1 d . . . . .
Br1 Br 0.81342(6) 1.21618(3) 0.84155(3) 0.05151(10) Uani 1 1 d . . . . .
Br2 Br 0.82713(5) 0.98864(3) 0.87047(3) 0.04605(9) Uani 1 1 d . . . . .
Br3 Br 1.18223(5) 1.13835(3) 0.82133(3) 0.04862(10) Uani 1 1 d . . . . .
Br4 Br 0.91419(6) 1.10216(3) 0.61537(3) 0.04821(10) Uani 1 1 d . . . . .
Br5 Br 0.55671(4) 0.97039(3) 0.67099(3) 0.04653(9) Uani 1 1 d . . . . .
N1 N 0.9159(3) 0.91271(17) 0.66698(17) 0.0244(5) Uani 1 1 d . . . . .
C1 C 0.8047(3) 0.8208(2) 0.6505(2) 0.0237(6) Uani 1 1 d . . . . .
H1 H 0.704992 0.819432 0.672922 0.028 Uiso 1 1 calc R U . . .
C2 C 0.8298(3) 0.72802(19) 0.60209(19) 0.0201(5) Uani 1 1 d . . . . .
C3 C 0.9840(3) 0.72879(19) 0.57259(19) 0.0203(5) Uani 1 1 d . . . . .
C4 C 1.0970(4) 0.8244(2) 0.5882(2) 0.0265(6) Uani 1 1 d . . . . .
H4 H 1.198959 0.828112 0.567771 0.032 Uiso 1 1 calc R U . . .
C5 C 1.0599(4) 0.9131(2) 0.6334(2) 0.0278(6) Uani 1 1 d . . . . .
H5 H 1.136194 0.975242 0.641068 0.033 Uiso 1 1 calc R U . . .
C6 C 0.6840(3) 0.6307(2) 0.58111(18) 0.0200(5) Uani 1 1 d . . . . .
O1 O 0.7055(3) 0.54602(14) 0.53836(14) 0.0238(4) Uani 1 1 d . . . . .
O2 O 0.5513(2) 0.64383(15) 0.60838(15) 0.0281(5) Uani 1 1 d . . . . .
C7 C 1.0411(3) 0.63539(19) 0.52615(19) 0.0198(5) Uani 1 1 d . . . . .
O3 O 0.9708(2) 0.57583(15) 0.44323(14) 0.0253(4) Uani 1 1 d . . . . .
O4 O 1.1651(3) 0.63157(15) 0.57431(14) 0.0277(4) Uani 1 1 d . . . . .
Dy1 Dy 0.68952(2) 0.46539(2) 0.37604(2) 0.01848(3) Uani 1 1 d . . . . .
O1A O 0.4391(3) 0.43402(18) 0.26045(17) 0.0385(5) Uani 1 1 d . . . . .
C1A C 0.3531(4) 0.3563(3) 0.1906(2) 0.0374(7) Uani 1 1 d . . . . .
H1A H 0.411599 0.316132 0.154839 0.045 Uiso 1 1 calc R U . . .
N1A N 0.1855(4) 0.3262(2) 0.1631(2) 0.0423(7) Uani 1 1 d . . . . .
C2A C 0.0862(6) 0.3826(5) 0.2165(4) 0.0769(16) Uani 1 1 d . . . . .
H2AA H 0.161496 0.441323 0.269432 0.115 Uiso 1 1 calc R U . . .
H2AB H 0.007914 0.339544 0.237039 0.115 Uiso 1 1 calc R U . . .
H2AC H 0.022674 0.404825 0.178562 0.115 Uiso 1 1 calc R U . . .
C3A C 0.0940(6) 0.2324(4) 0.0790(4) 0.0722(15) Uani 1 1 d . . . . .
H3AA H 0.025689 0.248394 0.037535 0.108 Uiso 1 1 calc R U . . .
H3AB H 0.020933 0.183150 0.095742 0.108 Uiso 1 1 calc R U . . .
H3AC H 0.175601 0.204396 0.048719 0.108 Uiso 1 1 calc R U . . .
O1B O 0.6605(3) 0.31387(16) 0.24320(15) 0.0313(5) Uani 1 1 d . . . . .
C1B C 0.6754(4) 0.2284(2) 0.2308(2) 0.0327(7) Uani 1 1 d . . . . .
H1B H 0.697360 0.215225 0.282753 0.039 Uiso 1 1 calc R U . . .
N1B N 0.6618(4) 0.1559(2) 0.1486(2) 0.0378(7) Uani 1 1 d . . . . .
C2B C 0.6776(6) 0.0579(3) 0.1394(3) 0.0606(12) Uani 1 1 d . . . . .
H2BA H 0.567405 0.005872 0.111904 0.091 Uiso 1 1 calc R U . . .
H2BB H 0.719419 0.061875 0.199685 0.091 Uiso 1 1 calc R U . . .
H2BC H 0.756543 0.040929 0.100565 0.091 Uiso 1 1 calc R U . . .
C3B C 0.6171(6) 0.1692(4) 0.0642(3) 0.0591(12) Uani 1 1 d . . . . .
H3BA H 0.669943 0.132672 0.017614 0.089 Uiso 1 1 calc R U . . .
H3BB H 0.657242 0.240784 0.077194 0.089 Uiso 1 1 calc R U . . .
H3BC H 0.494787 0.143082 0.041968 0.089 Uiso 1 1 calc R U . . .
O1C O 0.6518(19) 0.6257(8) 0.4054(19) 0.0268(18) Uani 0.560(5) 1 d D . P A 1
C1C C 0.5076(7) 0.6491(4) 0.4039(4) 0.0276(12) Uani 0.560(5) 1 d D . P A 1
H1C H 0.404737 0.601768 0.399505 0.033 Uiso 0.560(5) 1 calc R U P A 1
N1C N 0.511(3) 0.7387(15) 0.409(2) 0.0306(18) Uani 0.560(5) 1 d D . P A 1
C2C C 0.6736(9) 0.8122(5) 0.4111(6) 0.054(2) Uani 0.560(5) 1 d D . P A 1
H2CA H 0.691686 0.877979 0.460533 0.081 Uiso 0.560(5) 1 calc R U P A 1
H2CB H 0.666743 0.818328 0.352913 0.081 Uiso 0.560(5) 1 calc R U P A 1
H2CC H 0.767541 0.788030 0.421297 0.081 Uiso 0.560(5) 1 calc R U P A 1
C3C C 0.3603(9) 0.7706(6) 0.4049(6) 0.0495(19) Uani 0.560(5) 1 d D . P A 1
H3CA H 0.381917 0.836124 0.455448 0.074 Uiso 0.560(5) 1 calc R U P A 1
H3CB H 0.265086 0.721097 0.409648 0.074 Uiso 0.560(5) 1 calc R U P A 1
H3CC H 0.333778 0.775773 0.347001 0.074 Uiso 0.560(5) 1 calc R U P A 1
O2C O 0.619(3) 0.6112(11) 0.396(3) 0.0268(18) Uani 0.440(5) 1 d D . P A 2
C4C C 0.6523(9) 0.7014(5) 0.3918(5) 0.0329(17) Uani 0.440(5) 1 d D . P A 2
H4C H 0.758009 0.731948 0.382381 0.039 Uiso 0.440(5) 1 calc R U P A 2
N2C N 0.537(4) 0.747(2) 0.401(3) 0.0306(18) Uani 0.440(5) 1 d D . P A 2
C5C C 0.3801(12) 0.7024(9) 0.4283(10) 0.072(3) Uani 0.440(5) 1 d D . P A 2
H5CA H 0.396924 0.733451 0.494699 0.108 Uiso 0.440(5) 1 calc R U P A 2
H5CB H 0.357419 0.629864 0.407214 0.108 Uiso 0.440(5) 1 calc R U P A 2
H5CC H 0.284511 0.715081 0.400681 0.108 Uiso 0.440(5) 1 calc R U P A 2
C6C C 0.5568(16) 0.8441(7) 0.3948(9) 0.067(3) Uani 0.440(5) 1 d D . P A 2
H6CA H 0.560375 0.895158 0.454494 0.081 Uiso 0.440(5) 1 calc R U P A 2
H6CB H 0.461813 0.836936 0.350090 0.081 Uiso 0.440(5) 1 calc R U P A 2
H6CC H 0.661769 0.864630 0.375879 0.081 Uiso 0.440(5) 1 calc R U P A 2
O1D O 0.8058(3) 0.50938(18) 0.25754(16) 0.0367(5) Uani 1 1 d . . . . .
H1D H 0.756749 0.470730 0.203523 0.055 Uiso 1 1 calc R U . . .
C4D C 0.9068(6) 0.6050(3) 0.2614(3) 0.0565(11) Uani 1 1 d . . . . .
H4DA H 1.001505 0.595953 0.232708 0.085 Uiso 1 1 calc R U . . .
H4DB H 0.949426 0.653697 0.325103 0.085 Uiso 1 1 calc R U . . .
H4DC H 0.837408 0.629817 0.229030 0.085 Uiso 1 1 calc R U . . .
O1E O 0.726(3) 0.4162(19) 0.0753(13) 0.077(3) Uani 0.35(3) 1 d D . P B 1
C1E C 0.644(5) 0.387(2) -0.0032(17) 0.056(4) Uani 0.35(3) 1 d D . P B 1
H1E H 0.563339 0.322112 -0.029356 0.068 Uiso 0.35(3) 1 calc R U P B 1
N1E N 0.657(9) 0.439(4) -0.054(3) 0.0542(11) Uani 0.35(3) 1 d D . P B 1
C2E C 0.800(8) 0.534(3) -0.024(3) 0.087(6) Uani 0.35(3) 1 d D . P B 1
H2EA H 0.893196 0.520146 -0.052281 0.131 Uiso 0.35(3) 1 calc R U P B 1
H2EB H 0.838146 0.563677 0.042430 0.131 Uiso 0.35(3) 1 calc R U P B 1
H2EC H 0.763396 0.582017 -0.042106 0.131 Uiso 0.35(3) 1 calc R U P B 1
C3E C 0.543(4) 0.400(3) -0.1455(16) 0.064(3) Uani 0.35(3) 1 d D . P B 1
H3EA H 0.609663 0.391730 -0.192291 0.096 Uiso 0.35(3) 1 calc R U P B 1
H3EB H 0.482904 0.446687 -0.145970 0.096 Uiso 0.35(3) 1 calc R U P B 1
H3EC H 0.462087 0.334327 -0.158071 0.096 Uiso 0.35(3) 1 calc R U P B 1
O2E O 0.648(2) 0.4067(9) 0.0702(6) 0.077(3) Uani 0.65(3) 1 d D . P B 2
C4E C 0.597(3) 0.3805(12) -0.0127(9) 0.056(4) Uani 0.65(3) 1 d D . P B 2
H4E H 0.515289 0.316187 -0.045676 0.068 Uiso 0.65(3) 1 calc R U P B 2
N2E N 0.647(5) 0.435(2) -0.0595(15) 0.0542(11) Uani 0.65(3) 1 d D . P B 2
C5E C 0.771(4) 0.5380(18) -0.0105(15) 0.087(6) Uani 0.65(3) 1 d D . P B 2
H5EA H 0.857147 0.546984 -0.045311 0.131 Uiso 0.65(3) 1 calc R U P B 2
H5EB H 0.823503 0.546918 0.049899 0.131 Uiso 0.65(3) 1 calc R U P B 2
H5EC H 0.712781 0.587685 -0.004028 0.131 Uiso 0.65(3) 1 calc R U P B 2
C6E C 0.583(2) 0.3948(16) -0.1597(8) 0.064(3) Uani 0.65(3) 1 d D . P B 2
H6EA H 0.676719 0.392606 -0.190243 0.096 Uiso 0.65(3) 1 calc R U P B 2
H6EB H 0.526407 0.438647 -0.172873 0.096 Uiso 0.65(3) 1 calc R U P B 2
H6EC H 0.502295 0.326964 -0.181953 0.096 Uiso 0.65(3) 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 0.0000 0.0000 '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'
Dy Dy -0.1892 4.4098 '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'
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 Br1 179.31(7) . . ?
N1 Re1 Br4 86.50(7) . . ?
Br1 Re1 Br4 94.190(15) . . ?
N1 Re1 Br5 89.10(6) . . ?
Br1 Re1 Br5 90.902(15) . . ?
Br4 Re1 Br5 88.734(16) . . ?
N1 Re1 Br3 89.84(6) . . ?
Br1 Re1 Br3 90.172(15) . . ?
Br4 Re1 Br3 90.164(16) . . ?
Br5 Re1 Br3 178.514(15) . . ?
N1 Re1 Br2 86.79(7) . . ?
Br1 Re1 Br2 92.520(15) . . ?
Br4 Re1 Br2 173.286(13) . . ?
Br5 Re1 Br2 90.956(15) . . ?
Br3 Re1 Br2 90.022(16) . . ?
C1 N1 C5 117.1(2) . . ?
C1 N1 Re1 121.19(18) . . ?
C5 N1 Re1 121.66(18) . . ?
N1 C1 C2 124.0(2) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C1 C2 C3 118.7(2) . . ?
C1 C2 C6 117.4(2) . . ?
C3 C2 C6 123.8(2) . . ?
C4 C3 C2 116.7(2) . . ?
C4 C3 C7 117.1(2) . . ?
C2 C3 C7 126.2(2) . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
N1 C5 C4 122.1(3) . . ?
N1 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
O2 C6 O1 126.2(2) . . ?
O2 C6 C2 115.5(2) . . ?
O1 C6 C2 118.2(2) . . ?
C6 O1 Dy1 126.33(18) . . ?
C6 O2 Dy1 132.74(18) . 2_666 ?
O4 C7 O3 126.4(2) . . ?
O4 C7 C3 114.7(2) . . ?
O3 C7 C3 118.7(2) . . ?
C7 O3 Dy1 130.48(17) . . ?
C7 O4 Dy1 150.14(18) . 2_766 ?
O2C Dy1 O3 85.7(5) . . ?
O2 Dy1 O3 147.15(8) 2_666 . ?
O2 Dy1 O1C 109.9(5) 2_666 . ?
O3 Dy1 O1C 78.9(3) . . ?
O2C Dy1 O1B 133.2(9) . . ?
O2 Dy1 O1B 81.11(7) 2_666 . ?
O3 Dy1 O1B 114.85(7) . . ?
O1C Dy1 O1B 136.8(7) . . ?
O2C Dy1 O1 75.6(10) . . ?
O2 Dy1 O1 78.73(7) 2_666 . ?
O3 Dy1 O1 73.59(7) . . ?
O1C Dy1 O1 73.4(7) . . ?
O1B Dy1 O1 148.53(7) . . ?
O2 Dy1 O4 83.34(8) 2_666 2_766 ?
O3 Dy1 O4 75.37(7) . 2_766 ?
O1C Dy1 O4 148.0(5) . 2_766 ?
O1B Dy1 O4 72.58(7) . 2_766 ?
O1 Dy1 O4 81.27(7) . 2_766 ?
O2C Dy1 O1D 78.4(10) . . ?
O2 Dy1 O1D 140.05(8) 2_666 . ?
O3 Dy1 O1D 72.20(7) . . ?
O1C Dy1 O1D 76.9(7) . . ?
O1B Dy1 O1D 69.99(8) . . ?
O1 Dy1 O1D 138.14(7) . . ?
O4 Dy1 O1D 112.10(8) 2_766 . ?
O2C Dy1 O1A 66.9(6) . . ?
O2 Dy1 O1A 70.16(8) 2_666 . ?
O3 Dy1 O1A 140.67(8) . . ?
O1C Dy1 O1A 73.1(4) . . ?
O1B Dy1 O1A 72.03(8) . . ?
O1 Dy1 O1A 122.01(8) . . ?
O4 Dy1 O1A 138.35(7) 2_766 . ?
O1D Dy1 O1A 74.94(8) . . ?
C1A O1A Dy1 131.3(2) . . ?
O1A C1A N1A 124.9(3) . . ?
O1A C1A H1A 117.5 . . ?
N1A C1A H1A 117.5 . . ?
C1A N1A C2A 120.6(3) . . ?
C1A N1A C3A 121.1(4) . . ?
C2A N1A C3A 118.2(4) . . ?
N1A C2A H2AA 109.5 . . ?
N1A C2A H2AB 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
N1A C2A H2AC 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
N1A C3A H3AA 109.5 . . ?
N1A C3A H3AB 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
N1A C3A H3AC 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C1B O1B Dy1 134.7(2) . . ?
O1B C1B N1B 124.1(3) . . ?
O1B C1B H1B 118.0 . . ?
N1B C1B H1B 118.0 . . ?
C1B N1B C2B 121.0(3) . . ?
C1B N1B C3B 120.7(3) . . ?
C2B N1B C3B 118.1(3) . . ?
N1B C2B H2BA 109.5 . . ?
N1B C2B H2BB 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
N1B C2B H2BC 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
N1B C3B H3BA 109.5 . . ?
N1B C3B H3BB 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
N1B C3B H3BC 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
C1C O1C Dy1 129.0(9) . . ?
N1C C1C O1C 119.3(11) . . ?
N1C C1C H1C 120.3 . . ?
O1C C1C H1C 120.3 . . ?
C1C N1C C3C 123.5(15) . . ?
C1C N1C C2C 120.3(9) . . ?
C3C N1C C2C 116.0(7) . . ?
N1C C2C H2CA 109.5 . . ?
N1C C2C H2CB 109.5 . . ?
H2CA C2C H2CB 109.5 . . ?
N1C C2C H2CC 109.5 . . ?
H2CA C2C H2CC 109.5 . . ?
H2CB C2C H2CC 109.5 . . ?
N1C C3C H3CA 109.5 . . ?
N1C C3C H3CB 109.5 . . ?
H3CA C3C H3CB 109.5 . . ?
N1C C3C H3CC 109.5 . . ?
H3CA C3C H3CC 109.5 . . ?
H3CB C3C H3CC 109.5 . . ?
C4C O2C Dy1 150(2) . . ?
N2C C4C O2C 119.5(15) . . ?
N2C C4C H4C 120.2 . . ?
O2C C4C H4C 120.2 . . ?
C4C N2C C6C 124.4(17) . . ?
C4C N2C C5C 118.1(10) . . ?
C6C N2C C5C 117.2(9) . . ?
N2C C5C H5CA 109.5 . . ?
N2C C5C H5CB 109.5 . . ?
H5CA C5C H5CB 109.5 . . ?
N2C C5C H5CC 109.5 . . ?
H5CA C5C H5CC 109.5 . . ?
H5CB C5C H5CC 109.5 . . ?
N2C C6C H6CA 109.5 . . ?
N2C C6C H6CB 109.5 . . ?
H6CA C6C H6CB 109.5 . . ?
N2C C6C H6CC 109.5 . . ?
H6CA C6C H6CC 109.5 . . ?
H6CB C6C H6CC 109.5 . . ?
C4D O1D Dy1 130.9(2) . . ?
C4D O1D H1D 109.5 . . ?
Dy1 O1D H1D 116.2 . . ?
O1D C4D H4DA 109.5 . . ?
O1D C4D H4DB 109.5 . . ?
H4DA C4D H4DB 109.5 . . ?
O1D C4D H4DC 109.5 . . ?
H4DA C4D H4DC 109.5 . . ?
H4DB C4D H4DC 109.5 . . ?
O1E C1E N1E 126.4(10) . . ?
O1E C1E H1E 116.8 . . ?
N1E C1E H1E 116.8 . . ?
C1E N1E C3E 121.7(7) . . ?
C1E N1E C2E 119.2(14) . . ?
C3E N1E C2E 118.8(7) . . ?
N1E C2E H2EA 109.5 . . ?
N1E C2E H2EB 109.5 . . ?
H2EA C2E H2EB 109.5 . . ?
N1E C2E H2EC 109.5 . . ?
H2EA C2E H2EC 109.5 . . ?
H2EB C2E H2EC 109.5 . . ?
N1E C3E H3EA 109.5 . . ?
N1E C3E H3EB 109.5 . . ?
H3EA C3E H3EB 109.5 . . ?
N1E C3E H3EC 109.5 . . ?
H3EA C3E H3EC 109.5 . . ?
H3EB C3E H3EC 109.5 . . ?
O2E C4E N2E 126.0(7) . . ?
O2E C4E H4E 117.0 . . ?
N2E C4E H4E 117.0 . . ?
C4E N2E C6E 121.8(7) . . ?
C4E N2E C5E 119.3(9) . . ?
C6E N2E C5E 118.9(6) . . ?
N2E C5E H5EA 109.5 . . ?
N2E C5E H5EB 109.5 . . ?
H5EA C5E H5EB 109.5 . . ?
N2E C5E H5EC 109.5 . . ?
H5EA C5E H5EC 109.5 . . ?
H5EB C5E H5EC 109.5 . . ?
N2E C6E H6EA 109.5 . . ?
N2E C6E H6EB 109.5 . . ?
H6EA C6E H6EB 109.5 . . ?
N2E C6E H6EC 109.5 . . ?
H6EA C6E H6EC 109.5 . . ?
H6EB C6E H6EC 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 2.190(2) . ?
Re1 Br1 2.4836(4) . ?
Re1 Br4 2.4926(4) . ?
Re1 Br5 2.5009(4) . ?
Re1 Br3 2.5067(4) . ?
Re1 Br2 2.5073(4) . ?
N1 C1 1.347(3) . ?
N1 C5 1.354(4) . ?
C1 C2 1.386(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.402(4) . ?
C2 C6 1.521(3) . ?
C3 C4 1.399(4) . ?
C3 C7 1.528(4) . ?
C4 C5 1.375(4) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 O2 1.254(3) . ?
C6 O1 1.256(3) . ?
O1 Dy1 2.3781(19) . ?
O2 Dy1 2.3224(19) 2_666 ?
C7 O4 1.243(3) . ?
C7 O3 1.252(3) . ?
O3 Dy1 2.3365(18) . ?
O4 Dy1 2.387(2) 2_766 ?
Dy1 O2C 2.304(9) . ?
Dy1 O1C 2.360(7) . ?
Dy1 O1B 2.377(2) . ?
Dy1 O1D 2.423(2) . ?
Dy1 O1A 2.445(2) . ?
O1A C1A 1.237(4) . ?
C1A N1A 1.313(4) . ?
C1A H1A 0.9300 . ?
N1A C2A 1.436(6) . ?
N1A C3A 1.470(5) . ?
C2A H2AA 0.9600 . ?
C2A H2AB 0.9600 . ?
C2A H2AC 0.9600 . ?
C3A H3AA 0.9600 . ?
C3A H3AB 0.9600 . ?
C3A H3AC 0.9600 . ?
O1B C1B 1.250(4) . ?
C1B N1B 1.317(4) . ?
C1B H1B 0.9300 . ?
N1B C2B 1.451(5) . ?
N1B C3B 1.455(5) . ?
C2B H2BA 0.9600 . ?
C2B H2BB 0.9600 . ?
C2B H2BC 0.9600 . ?
C3B H3BA 0.9600 . ?
C3B H3BB 0.9600 . ?
C3B H3BC 0.9600 . ?
O1C C1C 1.326(14) . ?
C1C N1C 1.296(10) . ?
C1C H1C 0.9300 . ?
N1C C3C 1.451(12) . ?
N1C C2C 1.482(19) . ?
C2C H2CA 0.9600 . ?
C2C H2CB 0.9600 . ?
C2C H2CC 0.9600 . ?
C3C H3CA 0.9600 . ?
C3C H3CB 0.9600 . ?
C3C H3CC 0.9600 . ?
O2C C4C 1.327(15) . ?
C4C N2C 1.297(11) . ?
C4C H4C 0.9300 . ?
N2C C6C 1.452(13) . ?
N2C C5C 1.48(2) . ?
C5C H5CA 0.9600 . ?
C5C H5CB 0.9600 . ?
C5C H5CC 0.9600 . ?
C6C H6CA 0.9600 . ?
C6C H6CB 0.9600 . ?
C6C H6CC 0.9600 . ?
O1D C4D 1.425(4) . ?
O1D H1D 0.8200 . ?
C4D H4DA 0.9600 . ?
C4D H4DB 0.9600 . ?
C4D H4DC 0.9600 . ?
O1E C1E 1.219(8) . ?
C1E N1E 1.307(10) . ?
C1E H1E 0.9300 . ?
N1E C3E 1.461(12) . ?
N1E C2E 1.465(12) . ?
C2E H2EA 0.9600 . ?
C2E H2EB 0.9600 . ?
C2E H2EC 0.9600 . ?
C3E H3EA 0.9600 . ?
C3E H3EB 0.9600 . ?
C3E H3EC 0.9600 . ?
O2E C4E 1.220(8) . ?
C4E N2E 1.307(9) . ?
C4E H4E 0.9300 . ?
N2E C6E 1.460(12) . ?
N2E C5E 1.464(11) . ?
C5E H5EA 0.9600 . ?
C5E H5EB 0.9600 . ?
C5E H5EC 0.9600 . ?
C6E H6EA 0.9600 . ?
C6E H6EB 0.9600 . ?
C6E H6EC 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 Br5 0.93 2.83 3.347(3) 116.4 . yes
C4 H4 Br5 0.93 3.02 3.672(3) 128.7 1_655 yes
C5 H5 Br3 0.93 2.89 3.364(3) 113.1 . yes
C1A H1A O1B 0.93 2.39 2.891(4) 113.8 . yes
C1B H1B O4 0.93 2.43 2.934(4) 113.9 2_766 yes
C3B H3BB O1E^a 0.96 2.53 3.47(3) 167.3 . yes
C3B H3BB O2E^b 0.96 2.53 3.435(13) 157.3 . yes
C2C^a H2CC^a Br4 0.96 2.96 3.445(7) 112.9 2_776 yes
C4C^b H4C^b Br4 0.93 3.14 4.039(7) 161.8 2_776 yes
C6C^b H6CB^b Br5 0.96 3.04 3.587(9) 117.3 2_676 yes
O1D H1D O1E^a 0.82 1.85 2.63(2) 156.5 . yes
O1D H1D O2E^b 0.82 1.97 2.773(11) 167.1 . yes
C4D H4DB O3 0.96 2.56 3.095(5) 115.2 . yes
C3E^a H3EC^a Br3 0.96 3.10 4.05(4) 172.9 1_444 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 0.3(5) . . . . ?
Re1 N1 C1 C2 -178.0(2) . . . . ?
N1 C1 C2 C3 3.8(5) . . . . ?
N1 C1 C2 C6 -174.1(3) . . . . ?
C1 C2 C3 C4 -4.8(4) . . . . ?
C6 C2 C3 C4 172.8(3) . . . . ?
C1 C2 C3 C7 174.4(3) . . . . ?
C6 C2 C3 C7 -8.0(4) . . . . ?
C2 C3 C4 C5 2.2(5) . . . . ?
C7 C3 C4 C5 -177.0(3) . . . . ?
C1 N1 C5 C4 -3.1(5) . . . . ?
Re1 N1 C5 C4 175.2(2) . . . . ?
C3 C4 C5 N1 1.9(5) . . . . ?
C1 C2 C6 O2 1.4(4) . . . . ?
C3 C2 C6 O2 -176.3(3) . . . . ?
C1 C2 C6 O1 -179.1(3) . . . . ?
C3 C2 C6 O1 3.2(4) . . . . ?
O2 C6 O1 Dy1 101.8(3) . . . . ?
C2 C6 O1 Dy1 -77.6(3) . . . . ?
O1 C6 O2 Dy1 13.9(5) . . . 2_666 ?
C2 C6 O2 Dy1 -166.67(18) . . . 2_666 ?
C4 C3 C7 O4 67.6(3) . . . . ?
C2 C3 C7 O4 -111.6(3) . . . . ?
C4 C3 C7 O3 -106.9(3) . . . . ?
C2 C3 C7 O3 73.9(4) . . . . ?
O4 C7 O3 Dy1 118.7(3) . . . . ?
C3 C7 O3 Dy1 -67.6(3) . . . . ?
O3 C7 O4 Dy1 -42.2(5) . . . 2_766 ?
C3 C7 O4 Dy1 143.8(3) . . . 2_766 ?
Dy1 O1A C1A N1A 140.7(3) . . . . ?
O1A C1A N1A C2A -1.9(6) . . . . ?
O1A C1A N1A C3A -180.0(4) . . . . ?
Dy1 O1B C1B N1B -176.2(2) . . . . ?
O1B C1B N1B C2B -178.9(3) . . . . ?
O1B C1B N1B C3B -3.8(5) . . . . ?
Dy1 O1C C1C N1C -170(2) . . . . ?
O1C C1C N1C C3C 178(2) . . . . ?
O1C C1C N1C C2C 3(3) . . . . ?
Dy1 O2C C4C N2C 169(4) . . . . ?
O2C C4C N2C C6C -178(3) . . . . ?
O2C C4C N2C C5C 8(4) . . . . ?
O1E C1E N1E C3E -176(6) . . . . ?
O1E C1E N1E C2E 10(12) . . . . ?
O2E C4E N2E C6E 178(3) . . . . ?
O2E C4E N2E C5E -2(6) . . . . ?
