#------------------------------------------------------------------------------
#$Date: 2025-12-03 01:20:40 +0100 (Wed 03 de Dec de 2025) $
#$Revision: 304011 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/99/7719963.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_7719963
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 Dy N6 O11 Re2'
_chemical_formula_weight         2424.44
_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
;
2025-11-17 deposited with the CCDC.	2025-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.833(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.4013(8)
_cell_length_b                   35.5993(10)
_cell_length_c                   15.7948(8)
_cell_measurement_reflns_used    1676
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.60
_cell_volume                     9464.5(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  0.0948
_diffrn_reflns_av_unetI/netI     0.0797
_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       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            86660
_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         2.789
_exptl_absorpt_coefficient_mu    7.615
_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    1.701
_exptl_crystal_description       block
_exptl_crystal_F_000             5234
_refine_diff_density_max         1.592
_refine_diff_density_min         -1.759
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1024
_refine_ls_number_reflns         17305
_refine_ls_number_restraints     1036
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0696
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0187P)²+176.7990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1361
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12508
_reflns_number_total             17305
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01890k2.cif
_cod_data_source_block           2407412
_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_sg_symbol_H-M      'P 21/c'
_cod_database_code               7719963
_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
Dy1 Dy 0.29002(3) 0.50573(2) 0.55781(4) 0.02211(13) Uani 1 1 d . . . . .
Re1 Re 0.51250(3) 0.30888(2) 0.67016(4) 0.03221(13) Uani 1 1 d . . . . .
Br1 Br 0.36753(6) 0.30604(3) 0.57509(8) 0.0301(3) Uani 1 1 d . . . . .
Br2 Br 0.48721(8) 0.34621(4) 0.78884(10) 0.0465(3) Uani 1 1 d . . . . .
Br3 Br 0.65921(8) 0.31553(5) 0.76142(13) 0.0684(5) Uani 1 1 d . . . . .
Br4 Br 0.53734(9) 0.27822(4) 0.54264(13) 0.0609(5) Uani 1 1 d . . . . .
Br5 Br 0.51051(8) 0.24935(4) 0.74913(13) 0.0622(5) Uani 1 1 d . . . . .
Re2 Re -0.02141(3) 0.66594(2) 0.63613(4) 0.03673(14) Uani 1 1 d . . . . .
Br6 Br -0.05585(9) 0.62377(5) 0.74088(10) 0.0591(4) Uani 1 1 d . . . . .
Br7 Br 0.12208(7) 0.66071(5) 0.74128(12) 0.0673(5) Uani 1 1 d . . . . .
Br8 Br 0.01258(9) 0.70326(4) 0.52278(13) 0.0602(5) Uani 1 1 d . . . . .
Br9 Br -0.16367(7) 0.66770(4) 0.52749(9) 0.0385(3) Uani 1 1 d . . . . .
Br10 Br -0.03360(8) 0.72289(5) 0.71889(12) 0.0683(5) Uani 1 1 d . . . . .
N1 N 0.5154(5) 0.3629(2) 0.6043(6) 0.023(2) Uani 1 1 d . U . . .
C1 C 0.4594(6) 0.3889(3) 0.5917(7) 0.024(2) Uani 1 1 d . U . . .
H1 H 0.415347 0.382598 0.603608 0.028 Uiso 1 1 calc R U . . .
C2 C 0.4652(6) 0.4247(3) 0.5614(8) 0.023(2) Uani 1 1 d . U . . .
C6 C 0.4038(6) 0.4532(3) 0.5561(8) 0.024(2) Uani 1 1 d . U . . .
O1 O 0.3348(4) 0.4428(2) 0.5424(5) 0.0296(18) Uani 1 1 d . U . . .
O2 O 0.4223(4) 0.4872(2) 0.5667(6) 0.0328(19) Uani 1 1 d . U . . .
C3 C 0.5291(6) 0.4339(3) 0.5394(8) 0.026(3) Uani 1 1 d . U . . .
H3 H 0.534805 0.457848 0.519480 0.032 Uiso 1 1 calc R U . . .
C4 C 0.5843(6) 0.4056(3) 0.5485(8) 0.025(2) Uani 1 1 d . U . . .
C7 C 0.6530(6) 0.4126(3) 0.5226(8) 0.028(3) Uani 1 1 d . U . . .
O3 O 0.6566(4) 0.4431(2) 0.4862(6) 0.0302(18) Uani 1 1 d . U . . .
O4 O 0.7041(5) 0.3864(2) 0.5428(7) 0.041(2) Uani 1 1 d . U . . .
C5 C 0.5763(6) 0.3715(3) 0.5815(7) 0.021(2) Uani 1 1 d . U . . .
H5 H 0.614541 0.353225 0.588808 0.026 Uiso 1 1 calc R U . . .
N2 N -0.0075(5) 0.6152(2) 0.5653(6) 0.026(2) Uani 1 1 d . U . . .
C8 C -0.0625(6) 0.5889(3) 0.5348(7) 0.022(2) Uani 1 1 d . U . . .
H8 H -0.108181 0.591434 0.545829 0.026 Uiso 1 1 calc R U . . .
C9 C -0.0548(6) 0.5577(3) 0.4870(7) 0.018(2) Uani 1 1 d . U . . .
C13 C -0.1222(6) 0.5298(3) 0.4478(7) 0.020(2) Uani 1 1 d . U . . .
O5 O -0.1772(4) 0.53161(19) 0.4746(5) 0.0221(16) Uani 1 1 d . U . . .
O6 O -0.1183(4) 0.5073(2) 0.3875(5) 0.0283(18) Uani 1 1 d . U . . .
C10 C 0.0148(6) 0.5531(3) 0.4736(7) 0.019(2) Uani 1 1 d . U . . .
H10 H 0.022139 0.532032 0.443154 0.023 Uiso 1 1 calc R U . . .
C11 C 0.0725(6) 0.5802(3) 0.5061(7) 0.022(2) Uani 1 1 d . U . . .
C14 C 0.1496(6) 0.5771(3) 0.4953(8) 0.025(2) Uani 1 1 d . U . . .
O7 O 0.1725(4) 0.54612(19) 0.4809(5) 0.0224(16) Uani 1 1 d . U . . .
O8 O 0.1865(5) 0.6082(2) 0.5025(7) 0.043(2) Uani 1 1 d . U . . .
C12 C 0.0589(6) 0.6117(3) 0.5488(8) 0.030(3) Uani 1 1 d . U . . .
H12 H 0.096246 0.630988 0.566555 0.036 Uiso 1 1 calc R U . . .
C15 C 0.2911(7) 0.5263(4) 0.7599(9) 0.041(3) Uani 1 1 d . U . . .
O9 O 0.2412(4) 0.5329(2) 0.6662(5) 0.0304(18) Uani 1 1 d . U . . .
O10 O 0.2617(6) 0.5403(3) 0.8214(7) 0.060(2) Uani 1 1 d D U . . .
C26 C 0.2298(15) 0.5761(6) 0.8041(15) 0.070(4) Uani 0.673(6) 1 d D U P A 1
H26A H 0.188034 0.578466 0.742498 0.084 Uiso 0.673(6) 1 calc R U P A 1
H26B H 0.269984 0.595181 0.813788 0.084 Uiso 0.673(6) 1 calc R U P A 1
C27 C 0.1928(19) 0.5765(9) 0.891(2) 0.112(8) Uani 0.673(6) 1 d D U P A 1
H27A H 0.144067 0.562463 0.870470 0.168 Uiso 0.673(6) 1 calc R U P A 1
H27B H 0.183023 0.601910 0.903740 0.168 Uiso 0.673(6) 1 calc R U P A 1
H27C H 0.231021 0.565238 0.946406 0.168 Uiso 0.673(6) 1 calc R U P A 1
C26A C 0.1815(15) 0.5454(16) 0.799(2) 0.072(5) Uani 0.327(6) 1 d D U P A 2
H26C H 0.149001 0.526882 0.755119 0.086 Uiso 0.327(6) 1 calc R U P A 2
H26D H 0.163834 0.570470 0.775969 0.086 Uiso 0.327(6) 1 calc R U P A 2
C27A C 0.183(3) 0.538(2) 0.910(3) 0.110(11) Uani 0.327(6) 1 d D U P A 2
H27D H 0.172927 0.512380 0.917941 0.166 Uiso 0.327(6) 1 calc R U P A 2
H27E H 0.142887 0.553609 0.917633 0.166 Uiso 0.327(6) 1 calc R U P A 2
H27F H 0.234244 0.545249 0.956449 0.166 Uiso 0.327(6) 1 calc R U P A 2
C16 C 0.3010(7) 0.4837(4) 0.7776(9) 0.040(3) Uani 1 1 d . . . . .
C17 C 0.3032(8) 0.4664(4) 0.8583(9) 0.048(4) Uani 1 1 d . . . . .
H17 H 0.297907 0.480448 0.905200 0.057 Uiso 1 1 calc R U . . .
C18 C 0.3132(8) 0.4284(4) 0.8659(9) 0.047(4) Uani 1 1 d . . . . .
H18 H 0.314077 0.415768 0.917808 0.057 Uiso 1 1 calc R U . . .
C19 C 0.3219(8) 0.4092(4) 0.7955(11) 0.053(4) Uani 1 1 d . . . . .
H19 H 0.329073 0.383295 0.799712 0.064 Uiso 1 1 calc R U . . .
C20 C 0.3203(7) 0.4275(3) 0.7199(10) 0.040(3) Uani 1 1 d . . . . .
H20 H 0.326607 0.413760 0.673316 0.048 Uiso 1 1 calc R U . . .
N3 N 0.3100(6) 0.4650(3) 0.7092(7) 0.034(2) Uani 1 1 d . . . . .
C21 C 0.3717(6) 0.5420(3) 0.7741(8) 0.029(3) Uani 1 1 d . . . . .
C22 C 0.4225(8) 0.5567(4) 0.8620(10) 0.054(4) Uani 1 1 d . . . . .
H22 H 0.406551 0.558523 0.910729 0.065 Uiso 1 1 calc R U . . .
C23 C 0.4975(8) 0.5683(4) 0.8705(9) 0.049(4) Uani 1 1 d . . . . .
H23 H 0.533005 0.578607 0.925828 0.059 Uiso 1 1 calc R U . . .
C24 C 0.5183(8) 0.5645(4) 0.7994(9) 0.049(4) Uani 1 1 d . . . . .
H24 H 0.568590 0.572117 0.805641 0.059 Uiso 1 1 calc R U . . .
C25 C 0.4662(7) 0.5493(4) 0.7164(10) 0.047(4) Uani 1 1 d . . . . .
H25 H 0.482065 0.547139 0.667678 0.057 Uiso 1 1 calc R U . . .
N4 N 0.3931(5) 0.5376(3) 0.7042(7) 0.032(2) Uani 1 1 d . . . . .
O11 O 0.2556(5) 0.4962(2) 0.3981(6) 0.047(2) Uani 0.606(17) 1 d D U P B 1
H11A H 0.281332 0.505648 0.371557 0.070 Uiso 0.606(17) 1 calc R U P B 1
C28A C 0.2113(15) 0.4612(7) 0.3439(18) 0.057(4) Uani 0.606(17) 1 d . U P B 1
H28I H 0.157343 0.464503 0.338721 0.068 Uiso 0.606(17) 1 calc R U P B 1
H28J H 0.208792 0.465078 0.282020 0.068 Uiso 0.606(17) 1 calc R U P B 1
C29 C 0.2259(15) 0.4207(6) 0.3598(19) 0.064(7) Uani 0.606(17) 1 d D U P B 1
H29F H 0.177785 0.408403 0.354691 0.096 Uiso 0.606(17) 1 calc R U P B 1
H29G H 0.266432 0.416580 0.420653 0.096 Uiso 0.606(17) 1 calc R U P B 1
H29H H 0.242885 0.410517 0.314518 0.096 Uiso 0.606(17) 1 calc R U P B 1
O11A O 0.2556(5) 0.4962(2) 0.3981(6) 0.047(2) Uani 0.394(17) 1 d D U P B 2
H11B H 0.288778 0.509983 0.391749 0.070 Uiso 0.394(17) 1 calc R U P B 2
C28 C 0.200(2) 0.4845(12) 0.3096(19) 0.063(4) Uani 0.394(17) 1 d D U P B 2
H28B H 0.219191 0.459939 0.302356 0.075 Uiso 0.394(17) 1 calc R U P B 2
H28C H 0.211769 0.500760 0.267599 0.075 Uiso 0.394(17) 1 calc R U P B 2
C29A C 0.1096(18) 0.4800(11) 0.261(2) 0.072(8) Uani 0.394(17) 1 d D U P B 2
H29A H 0.091768 0.487847 0.198066 0.108 Uiso 0.394(17) 1 calc R U P B 2
H29B H 0.084658 0.495199 0.292285 0.108 Uiso 0.394(17) 1 calc R U P B 2
H29C H 0.095777 0.454137 0.263673 0.108 Uiso 0.394(17) 1 calc R U P B 2
N5 N 0.2633(4) 0.24382(15) 0.2722(4) 0.0365(19) Uani 1 1 d D U . . .
C32 C 0.3397(6) 0.2222(4) 0.3255(7) 0.054(3) Uani 1 1 d D U . . .
H32A H 0.338455 0.198954 0.292850 0.065 Uiso 1 1 calc R U . . .
H32B H 0.384206 0.236885 0.325767 0.065 Uiso 1 1 calc R U . . .
C33 C 0.3543(8) 0.2128(4) 0.4241(7) 0.075(4) Uani 1 1 d D U . . .
H33A H 0.368590 0.235764 0.460315 0.090 Uiso 1 1 calc R U . C 1
H33B H 0.304999 0.203793 0.425294 0.090 Uiso 1 1 calc R U . C 1
C34 C 0.4166(12) 0.1847(5) 0.4689(10) 0.077(5) Uani 0.65(2) 1 d D U P D 1
H34A H 0.466741 0.194716 0.472432 0.092 Uiso 0.65(2) 1 calc R U P D 1
H34B H 0.404717 0.162590 0.429537 0.092 Uiso 0.65(2) 1 calc R U P D 1
C35 C 0.4271(16) 0.1725(6) 0.5645(10) 0.082(7) Uani 0.65(2) 1 d D U P D 1
H35A H 0.454117 0.191887 0.608187 0.124 Uiso 0.65(2) 1 calc R U P D 1
H35B H 0.457899 0.149825 0.580859 0.124 Uiso 0.65(2) 1 calc R U P D 1
H35C H 0.375974 0.168071 0.565477 0.124 Uiso 0.65(2) 1 calc R U P D 1
C34A C 0.356(3) 0.1731(4) 0.4505(13) 0.075(6) Uani 0.35(2) 1 d D U P D 2
H34C H 0.390177 0.159592 0.427439 0.090 Uiso 0.35(2) 1 calc R U P D 2
H34D H 0.302925 0.162901 0.419506 0.090 Uiso 0.35(2) 1 calc R U P D 2
C35A C 0.384(3) 0.1654(7) 0.5526(15) 0.074(8) Uani 0.35(2) 1 d D U P D 2
H35D H 0.399463 0.188566 0.586254 0.111 Uiso 0.35(2) 1 calc R U P D 2
H35E H 0.429504 0.148840 0.571949 0.111 Uiso 0.35(2) 1 calc R U P D 2
H35F H 0.342549 0.153788 0.564772 0.111 Uiso 0.35(2) 1 calc R U P D 2
C36 C 0.1917(5) 0.2223(2) 0.2713(8) 0.038(2) Uani 1 1 d D U . . .
H36A H 0.194381 0.221796 0.333924 0.045 Uiso 1 1 calc R U . . .
H36B H 0.144157 0.236101 0.233506 0.045 Uiso 1 1 calc R U . . .
C37 C 0.1831(7) 0.1825(3) 0.2360(10) 0.046(3) Uani 1 1 d D U . . .
H37A H 0.178187 0.182701 0.172456 0.055 Uiso 1 1 calc R U . . .
H37B H 0.230719 0.168488 0.272651 0.055 Uiso 1 1 calc R U . . .
C38 C 0.1129(8) 0.1632(3) 0.2400(12) 0.070(4) Uani 1 1 d D U . . .
H38A H 0.065744 0.177954 0.205983 0.084 Uiso 1 1 calc R U . . .
H38B H 0.119202 0.161968 0.303915 0.084 Uiso 1 1 calc R U . . .
C39 C 0.1006(9) 0.1239(3) 0.2006(12) 0.081(5) Uani 1 1 d D U . . .
H39A H 0.128137 0.121215 0.160660 0.121 Uiso 1 1 calc R U . . .
H39B H 0.044928 0.119528 0.165914 0.121 Uiso 1 1 calc R U . . .
H39C H 0.121053 0.106059 0.250208 0.121 Uiso 1 1 calc R U . . .
C40 C 0.2550(7) 0.2488(3) 0.1728(6) 0.046(3) Uani 1 1 d D U . . .
H40A H 0.303254 0.260221 0.174099 0.056 Uiso 1 1 calc R U . . .
H40B H 0.250369 0.224125 0.144920 0.056 Uiso 1 1 calc R U . . .
C41 C 0.1853(8) 0.2722(4) 0.1123(7) 0.067(3) Uani 1 1 d D U . . .
H41A H 0.136918 0.259986 0.108135 0.081 Uiso 1 1 calc R U . . .
H41B H 0.188283 0.296351 0.142086 0.081 Uiso 1 1 calc R U . . .
C42 C 0.1796(10) 0.2789(5) 0.0178(8) 0.091(4) Uani 1 1 d D U . . .
H42A H 0.177465 0.254729 -0.011484 0.110 Uiso 1 1 calc R U . . .
H42B H 0.227898 0.291341 0.022184 0.110 Uiso 1 1 calc R U . . .
C43 C 0.1098(13) 0.3020(6) -0.0443(10) 0.138(8) Uani 1 1 d D U . . .
H43A H 0.063124 0.294546 -0.035503 0.207 Uiso 1 1 calc R U . . .
H43B H 0.101372 0.297962 -0.107667 0.207 Uiso 1 1 calc R U . . .
H43C H 0.120278 0.328089 -0.029236 0.207 Uiso 1 1 calc R U . . .
C44 C 0.2653(7) 0.2819(2) 0.3169(8) 0.040(3) Uani 1 1 d D U . . .
H44A H 0.214697 0.294225 0.283955 0.047 Uiso 1 1 calc R U . . .
H44B H 0.271007 0.277800 0.380013 0.047 Uiso 1 1 calc R U . . .
C45 C 0.3306(7) 0.3079(2) 0.3189(10) 0.049(3) Uani 1 1 d D U . . .
H45A H 0.380485 0.299924 0.367311 0.059 Uiso 1 1 calc R U . . .
H45B H 0.335877 0.306234 0.260341 0.059 Uiso 1 1 calc R U . . .
C46 C 0.3153(8) 0.3478(3) 0.3356(11) 0.061(4) Uani 1 1 d D U . . .
H46A H 0.310651 0.349551 0.394469 0.074 Uiso 1 1 calc R U . . .
H46B H 0.265168 0.355730 0.287559 0.074 Uiso 1 1 calc R U . . .
C47 C 0.3803(10) 0.3740(4) 0.3365(13) 0.093(6) Uani 1 1 d D U . . .
H47A H 0.416866 0.360400 0.318500 0.140 Uiso 1 1 calc R U . . .
H47B H 0.408025 0.383909 0.397732 0.140 Uiso 1 1 calc R U . . .
H47C H 0.357321 0.394226 0.293922 0.140 Uiso 1 1 calc R U . . .
N6 N 0.2273(4) 0.74727(14) 0.4749(5) 0.0432(13) Uani 0.673(6) 1 d D U P A 1
C48 C 0.2192(7) 0.7210(3) 0.3955(8) 0.0440(19) Uani 0.673(6) 1 d D U P A 1
H48A H 0.212857 0.736280 0.342122 0.053 Uiso 0.673(6) 1 calc R U P A 1
H48B H 0.268690 0.707289 0.412794 0.053 Uiso 0.673(6) 1 calc R U P A 1
C49 C 0.1524(8) 0.6929(4) 0.3664(10) 0.047(2) Uani 0.673(6) 1 d D U P A 1
H49A H 0.155797 0.678806 0.420385 0.057 Uiso 0.673(6) 1 calc R U P A 1
H49B H 0.102312 0.706427 0.343256 0.057 Uiso 0.673(6) 1 calc R U P A 1
C50 C 0.1518(9) 0.6663(4) 0.2947(10) 0.052(3) Uani 0.673(6) 1 d D U P A 1
H50A H 0.203283 0.654029 0.316869 0.062 Uiso 0.673(6) 1 calc R U P A 1
H50B H 0.146006 0.680549 0.240074 0.062 Uiso 0.673(6) 1 calc R U P A 1
C51 C 0.0889(10) 0.6362(4) 0.2660(13) 0.064(4) Uani 0.673(6) 1 d D U P A 1
H51A H 0.093150 0.621880 0.319297 0.097 Uiso 0.673(6) 1 calc R U P A 1
H51B H 0.096084 0.619920 0.221574 0.097 Uiso 0.673(6) 1 calc R U P A 1
H51C H 0.037356 0.647680 0.238863 0.097 Uiso 0.673(6) 1 calc R U P A 1
C52 C 0.2394(8) 0.7255(3) 0.5620(7) 0.0435(19) Uani 0.673(6) 1 d D U P A 1
H52A H 0.254458 0.743165 0.613023 0.052 Uiso 0.673(6) 1 calc R U P A 1
H52B H 0.188884 0.714611 0.554451 0.052 Uiso 0.673(6) 1 calc R U P A 1
C53 C 0.3006(9) 0.6946(4) 0.5884(8) 0.045(2) Uani 0.673(6) 1 d D U P A 1
H53A H 0.282927 0.675032 0.541661 0.054 Uiso 0.673(6) 1 calc R U P A 1
H53B H 0.350307 0.704543 0.590378 0.054 Uiso 0.673(6) 1 calc R U P A 1
C54 C 0.3139(9) 0.6781(4) 0.6803(8) 0.047(3) Uani 0.673(6) 1 d D U P A 1
H54A H 0.263671 0.668886 0.678567 0.056 Uiso 0.673(6) 1 calc R U P A 1
H54B H 0.332602 0.697623 0.726983 0.056 Uiso 0.673(6) 1 calc R U P A 1
C55 C 0.3732(10) 0.6463(4) 0.7078(11) 0.056(4) Uani 0.673(6) 1 d D U P A 1
H55A H 0.349185 0.624378 0.672147 0.084 Uiso 0.673(6) 1 calc R U P A 1
H55B H 0.389396 0.640952 0.772436 0.084 Uiso 0.673(6) 1 calc R U P A 1
H55C H 0.418716 0.653430 0.696328 0.084 Uiso 0.673(6) 1 calc R U P A 1
C56 C 0.3012(6) 0.7712(4) 0.4958(8) 0.0452(19) Uani 0.673(6) 1 d D U P A 1
H56A H 0.305117 0.788828 0.544196 0.054 Uiso 0.673(6) 1 calc R U P A 1
H56B H 0.347167 0.754803 0.520520 0.054 Uiso 0.673(6) 1 calc R U P A 1
C57 C 0.3062(8) 0.7930(4) 0.4166(8) 0.050(2) Uani 0.673(6) 1 d D U P A 1
H57A H 0.313892 0.775520 0.373962 0.060 Uiso 0.673(6) 1 calc R U P A 1
H57B H 0.255864 0.805687 0.383746 0.060 Uiso 0.673(6) 1 calc R U P A 1
C58 C 0.3703(8) 0.8212(3) 0.4445(12) 0.054(3) Uani 0.673(6) 1 d D U P A 1
H58A H 0.383145 0.826096 0.391747 0.064 Uiso 0.673(6) 1 calc R U P A 1
H58B H 0.417078 0.810176 0.492495 0.064 Uiso 0.673(6) 1 calc R U P A 1
C59 C 0.3544(12) 0.8582(4) 0.4796(15) 0.067(4) Uani 0.673(6) 1 d D U P A 1
H59A H 0.321906 0.873554 0.428223 0.100 Uiso 0.673(6) 1 calc R U P A 1
H59B H 0.403817 0.870827 0.513618 0.100 Uiso 0.673(6) 1 calc R U P A 1
H59C H 0.327264 0.853991 0.519483 0.100 Uiso 0.673(6) 1 calc R U P A 1
C60 C 0.1530(6) 0.7712(3) 0.4423(8) 0.0462(19) Uani 0.673(6) 1 d D U P A 1
H60A H 0.142811 0.780338 0.380638 0.055 Uiso 0.673(6) 1 calc R U P A 1
H60B H 0.108709 0.755236 0.437179 0.055 Uiso 0.673(6) 1 calc R U P A 1
C61 C 0.1543(7) 0.8045(4) 0.5020(11) 0.051(2) Uani 0.673(6) 1 d D U P A 1
H61A H 0.169689 0.796148 0.565394 0.061 Uiso 0.673(6) 1 calc R U P A 1
H61B H 0.193682 0.822394 0.501082 0.061 Uiso 0.673(6) 1 calc R U P A 1
C62 C 0.0751(7) 0.8232(4) 0.4692(13) 0.054(3) Uani 0.673(6) 1 d D U P A 1
H62A H 0.038073 0.806626 0.480359 0.065 Uiso 0.673(6) 1 calc R U P A 1
H62B H 0.055629 0.827264 0.402998 0.065 Uiso 0.673(6) 1 calc R U P A 1
C63 C 0.0775(11) 0.8603(4) 0.5163(14) 0.068(4) Uani 0.673(6) 1 d D U P A 1
H63A H 0.131467 0.866391 0.555698 0.102 Uiso 0.673(6) 1 calc R U P A 1
H63B H 0.046653 0.858555 0.552781 0.102 Uiso 0.673(6) 1 calc R U P A 1
H63C H 0.055802 0.879568 0.470410 0.102 Uiso 0.673(6) 1 calc R U P A 1
N6A N 0.2273(4) 0.74727(14) 0.4749(5) 0.0432(13) Uani 0.327(6) 1 d D U P A 2
C48A C 0.1652(7) 0.7212(5) 0.4074(11) 0.045(2) Uani 0.327(6) 1 d D U P A 2
H48C H 0.140859 0.706879 0.441354 0.054 Uiso 0.327(6) 1 calc R U P A 2
H48D H 0.123882 0.736422 0.362309 0.054 Uiso 0.327(6) 1 calc R U P A 2
C49A C 0.1958(10) 0.6941(5) 0.3563(12) 0.048(2) Uani 0.327(6) 1 d D U P A 2
H49C H 0.242626 0.704887 0.351958 0.058 Uiso 0.327(6) 1 calc R U P A 2
H49D H 0.212073 0.671147 0.392162 0.058 Uiso 0.327(6) 1 calc R U P A 2
C50A C 0.1381(13) 0.6845(6) 0.2624(10) 0.052(3) Uani 0.327(6) 1 d D U P A 2
H50C H 0.167502 0.675826 0.227110 0.063 Uiso 0.327(6) 1 calc R U P A 2
H50D H 0.110747 0.707365 0.233121 0.063 Uiso 0.327(6) 1 calc R U P A 2
C51A C 0.0765(14) 0.6554(8) 0.255(2) 0.060(5) Uani 0.327(6) 1 d D U P A 2
H51D H 0.099672 0.630795 0.261516 0.090 Uiso 0.327(6) 1 calc R U P A 2
H51E H 0.032957 0.657311 0.195115 0.090 Uiso 0.327(6) 1 calc R U P A 2
H51F H 0.057554 0.659420 0.302304 0.090 Uiso 0.327(6) 1 calc R U P A 2
C52A C 0.2951(7) 0.7251(5) 0.5456(13) 0.044(2) Uani 0.327(6) 1 d D U P A 2
H52C H 0.326199 0.714363 0.514555 0.053 Uiso 0.327(6) 1 calc R U P A 2
H52D H 0.329193 0.742511 0.591773 0.053 Uiso 0.327(6) 1 calc R U P A 2
C53A C 0.2731(9) 0.6938(6) 0.5953(16) 0.046(2) Uani 0.327(6) 1 d D U P A 2
H53C H 0.242751 0.704026 0.627783 0.055 Uiso 0.327(6) 1 calc R U P A 2
H53D H 0.239863 0.675740 0.550296 0.055 Uiso 0.327(6) 1 calc R U P A 2
C54A C 0.3450(11) 0.6743(6) 0.6627(16) 0.048(3) Uani 0.327(6) 1 d D U P A 2
H54C H 0.370721 0.690491 0.716022 0.058 Uiso 0.327(6) 1 calc R U P A 2
H54D H 0.382141 0.670242 0.634138 0.058 Uiso 0.327(6) 1 calc R U P A 2
C55A C 0.3263(16) 0.6371(5) 0.695(2) 0.053(5) Uani 0.327(6) 1 d D U P A 2
H55D H 0.304524 0.641381 0.740088 0.079 Uiso 0.327(6) 1 calc R U P A 2
H55E H 0.374104 0.622570 0.722294 0.079 Uiso 0.327(6) 1 calc R U P A 2
H55F H 0.288415 0.623775 0.643164 0.079 Uiso 0.327(6) 1 calc R U P A 2
C56A C 0.260(2) 0.7724(11) 0.427(3) 0.045(2) Uani 0.327(6) 1 d . U P A 2
H56C H 0.216445 0.782871 0.373683 0.055 Uiso 0.327(6) 1 calc R U P A 2
H56D H 0.292473 0.757726 0.403422 0.055 Uiso 0.327(6) 1 calc R U P A 2
C57A C 0.313(2) 0.8062(12) 0.488(3) 0.049(2) Uani 0.327(6) 1 d . U P A 2
H57C H 0.282274 0.819024 0.517066 0.059 Uiso 0.327(6) 1 calc R U P A 2
H57D H 0.359502 0.795719 0.536708 0.059 Uiso 0.327(6) 1 calc R U P A 2
C58A C 0.338(3) 0.8338(13) 0.437(3) 0.053(3) Uani 0.327(6) 1 d . U P A 2
H58C H 0.332229 0.819585 0.382430 0.063 Uiso 0.327(6) 1 calc R U P A 2
H58D H 0.293040 0.850885 0.416063 0.063 Uiso 0.327(6) 1 calc R U P A 2
C59A C 0.394(3) 0.8558(14) 0.444(3) 0.063(5) Uani 0.327(6) 1 d . U P A 2
H59D H 0.413474 0.867932 0.503757 0.094 Uiso 0.327(6) 1 calc R U P A 2
H59E H 0.375184 0.874455 0.396459 0.094 Uiso 0.327(6) 1 calc R U P A 2
H59F H 0.436406 0.841793 0.438507 0.094 Uiso 0.327(6) 1 calc R U P A 2
C60A C 0.189(2) 0.7672(12) 0.534(3) 0.045(2) Uani 0.327(6) 1 d . U P A 2
H60C H 0.229597 0.780538 0.584361 0.054 Uiso 0.327(6) 1 calc R U P A 2
H60D H 0.165821 0.748508 0.560266 0.054 Uiso 0.327(6) 1 calc R U P A 2
C61A C 0.122(3) 0.7960(13) 0.474(3) 0.050(2) Uani 0.327(6) 1 d . U P A 2
H61C H 0.078016 0.782862 0.426718 0.060 Uiso 0.327(6) 1 calc R U P A 2
H61D H 0.143125 0.814203 0.444310 0.060 Uiso 0.327(6) 1 calc R U P A 2
C62A C 0.093(3) 0.8163(13) 0.547(3) 0.054(3) Uani 0.327(6) 1 d . U P A 2
H62C H 0.137631 0.828987 0.594900 0.065 Uiso 0.327(6) 1 calc R U P A 2
H62D H 0.071487 0.798088 0.575903 0.065 Uiso 0.327(6) 1 calc R U P A 2
C63A C 0.025(3) 0.8470(13) 0.486(3) 0.061(5) Uani 0.327(6) 1 d . U P A 2
H63D H 0.043866 0.861535 0.447915 0.092 Uiso 0.327(6) 1 calc R U P A 2
H63E H 0.012900 0.863358 0.526853 0.092 Uiso 0.327(6) 1 calc R U P A 2
H63F H -0.022666 0.833827 0.446989 0.092 Uiso 0.327(6) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Dy Dy -0.1892 4.4098 '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
O3 Dy1 O5 146.2(3) 3_666 3_566 ?
O3 Dy1 O11A 75.8(3) 3_666 . ?
O5 Dy1 O11A 81.6(3) 3_566 . ?
O3 Dy1 O11 75.8(3) 3_666 . ?
O5 Dy1 O11 81.6(3) 3_566 . ?
O3 Dy1 O1 119.6(2) 3_666 . ?
O5 Dy1 O1 76.2(2) 3_566 . ?
O11A Dy1 O1 73.5(3) . . ?
O11 Dy1 O1 73.5(3) . . ?
O3 Dy1 O9 102.8(3) 3_666 . ?
O5 Dy1 O9 80.4(2) 3_566 . ?
O11A Dy1 O9 142.4(3) . . ?
O11 Dy1 O9 142.4(3) . . ?
O1 Dy1 O9 132.3(3) . . ?
O3 Dy1 O7 77.7(2) 3_666 . ?
O5 Dy1 O7 72.6(2) 3_566 . ?
O11A Dy1 O7 75.8(3) . . ?
O11 Dy1 O7 75.8(3) . . ?
O1 Dy1 O7 138.7(2) . . ?
O9 Dy1 O7 67.4(2) . . ?
O3 Dy1 O2 72.4(2) 3_666 . ?
O5 Dy1 O2 128.8(2) 3_566 . ?
O11A Dy1 O2 81.6(3) . . ?
O11 Dy1 O2 81.6(3) . . ?
O1 Dy1 O2 52.7(2) . . ?
O9 Dy1 O2 134.6(3) . . ?
O7 Dy1 O2 146.1(2) . . ?
O3 Dy1 N4 71.1(3) 3_666 . ?
O5 Dy1 N4 135.2(3) 3_566 . ?
O11A Dy1 N4 143.2(3) . . ?
O11 Dy1 N4 143.2(3) . . ?
O1 Dy1 N4 109.7(3) . . ?
O9 Dy1 N4 62.7(3) . . ?
O7 Dy1 N4 111.4(3) . . ?
O2 Dy1 N4 73.5(3) . . ?
O3 Dy1 N3 140.5(3) 3_666 . ?
O5 Dy1 N3 71.3(3) 3_566 . ?
O11A Dy1 N3 138.7(3) . . ?
O11 Dy1 N3 138.7(3) . . ?
O1 Dy1 N3 70.2(3) . . ?
O9 Dy1 N3 63.0(3) . . ?
O7 Dy1 N3 121.9(3) . . ?
O2 Dy1 N3 91.6(3) . . ?
N4 Dy1 N3 69.8(3) . . ?
O3 Dy1 C6 96.5(3) 3_666 . ?
O5 Dy1 C6 102.6(3) 3_566 . ?
O11A Dy1 C6 76.9(3) . . ?
O11 Dy1 C6 76.9(3) . . ?
O1 Dy1 C6 26.4(3) . . ?
O9 Dy1 C6 139.3(3) . . ?
O7 Dy1 C6 152.7(3) . . ?
O2 Dy1 C6 26.3(3) . . ?
N4 Dy1 C6 91.2(3) . . ?
N3 Dy1 C6 79.4(3) . . ?
N1 Re1 Br5 178.1(2) . . ?
N1 Re1 Br1 88.6(2) . . ?
Br5 Re1 Br1 92.24(5) . . ?
N1 Re1 Br4 87.3(2) . . ?
Br5 Re1 Br4 94.44(6) . . ?
Br1 Re1 Br4 89.80(5) . . ?
N1 Re1 Br2 86.4(2) . . ?
Br5 Re1 Br2 91.85(6) . . ?
Br1 Re1 Br2 89.71(5) . . ?
Br4 Re1 Br2 173.70(5) . . ?
N1 Re1 Br3 87.9(2) . . ?
Br5 Re1 Br3 91.32(5) . . ?
Br1 Re1 Br3 176.44(5) . . ?
Br4 Re1 Br3 89.97(6) . . ?
Br2 Re1 Br3 90.12(6) . . ?
N2 Re2 Br10 178.5(2) . . ?
N2 Re2 Br9 88.6(2) . . ?
Br10 Re2 Br9 92.81(4) . . ?
N2 Re2 Br7 88.2(2) . . ?
Br10 Re2 Br7 90.40(5) . . ?
Br9 Re2 Br7 176.77(5) . . ?
N2 Re2 Br6 87.5(2) . . ?
Br10 Re2 Br6 92.36(6) . . ?
Br9 Re2 Br6 89.67(5) . . ?
Br7 Re2 Br6 89.87(6) . . ?
N2 Re2 Br8 87.6(2) . . ?
Br10 Re2 Br8 92.59(6) . . ?
Br9 Re2 Br8 89.47(5) . . ?
Br7 Re2 Br8 90.72(6) . . ?
Br6 Re2 Br8 175.01(5) . . ?
C1 N1 C5 118.6(9) . . ?
C1 N1 Re1 120.6(7) . . ?
C5 N1 Re1 120.6(7) . . ?
N1 C1 C2 121.8(9) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C1 C2 C3 119.5(9) . . ?
C1 C2 C6 118.9(9) . . ?
C3 C2 C6 121.5(9) . . ?
O2 C6 O1 120.7(9) . . ?
O2 C6 C2 119.4(10) . . ?
O1 C6 C2 119.9(9) . . ?
O2 C6 Dy1 61.2(5) . . ?
O1 C6 Dy1 59.6(5) . . ?
C2 C6 Dy1 176.4(8) . . ?
C6 O1 Dy1 94.0(6) . . ?
C6 O2 Dy1 92.4(6) . . ?
C2 C3 C4 117.3(10) . . ?
C2 C3 H3 121.4 . . ?
C4 C3 H3 121.4 . . ?
C5 C4 C3 120.0(10) . . ?
C5 C4 C7 119.4(9) . . ?
C3 C4 C7 120.6(10) . . ?
O3 C7 O4 125.9(10) . . ?
O3 C7 C4 118.7(10) . . ?
O4 C7 C4 115.4(10) . . ?
C7 O3 Dy1 159.8(7) . 3_666 ?
N1 C5 C4 122.7(9) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C8 N2 C12 118.9(9) . . ?
C8 N2 Re2 122.7(7) . . ?
C12 N2 Re2 118.3(7) . . ?
N2 C8 C9 122.6(9) . . ?
N2 C8 H8 118.7 . . ?
C9 C8 H8 118.7 . . ?
C8 C9 C10 118.7(9) . . ?
C8 C9 C13 120.3(9) . . ?
C10 C9 C13 121.0(9) . . ?
O5 C13 O6 126.0(10) . . ?
O5 C13 C9 118.1(9) . . ?
O6 C13 C9 115.9(9) . . ?
C13 O5 Dy1 131.8(7) . 3_566 ?
C11 C10 C9 118.8(10) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C10 C11 C12 119.2(10) . . ?
C10 C11 C14 122.0(9) . . ?
C12 C11 C14 118.8(9) . . ?
O7 C14 O8 125.5(10) . . ?
O7 C14 C11 119.8(9) . . ?
O8 C14 C11 114.7(9) . . ?
C14 O7 Dy1 136.6(7) . . ?
N2 C12 C11 121.6(10) . . ?
N2 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
O10 C15 O9 113.8(10) . . ?
O10 C15 C21 113.7(11) . . ?
O9 C15 C21 106.1(10) . . ?
O10 C15 C16 106.1(11) . . ?
O9 C15 C16 109.5(10) . . ?
C21 C15 C16 107.4(9) . . ?
C15 O9 Dy1 113.8(6) . . ?
C15 O10 C26 116.5(14) . . ?
C15 O10 C26A 123.3(18) . . ?
O10 C26 C27 96.9(17) . . ?
O10 C26 H26A 112.4 . . ?
C27 C26 H26A 112.4 . . ?
O10 C26 H26B 112.4 . . ?
C27 C26 H26B 112.4 . . ?
H26A C26 H26B 109.9 . . ?
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 . . ?
O10 C26A C27A 98(2) . . ?
O10 C26A H26C 112.1 . . ?
C27A C26A H26C 112.1 . . ?
O10 C26A H26D 112.1 . . ?
C27A C26A H26D 112.1 . . ?
H26C C26A H26D 109.8 . . ?
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 . . ?
N3 C16 C17 123.4(13) . . ?
N3 C16 C15 112.9(11) . . ?
C17 C16 C15 123.6(12) . . ?
C18 C17 C16 117.8(13) . . ?
C18 C17 H17 121.1 . . ?
C16 C17 H17 121.1 . . ?
C17 C18 C19 118.7(12) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C20 C19 C18 120.6(13) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
N3 C20 C19 122.8(13) . . ?
N3 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
C16 N3 C20 116.7(11) . . ?
C16 N3 Dy1 115.7(8) . . ?
C20 N3 Dy1 127.4(8) . . ?
N4 C21 C22 123.9(11) . . ?
N4 C21 C15 115.9(10) . . ?
C22 C21 C15 119.9(12) . . ?
C23 C22 C21 115.9(13) . . ?
C23 C22 H22 122.0 . . ?
C21 C22 H22 122.0 . . ?
C24 C23 C22 120.0(12) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.8(13) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
N4 C25 C24 121.8(13) . . ?
N4 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C21 N4 C25 117.5(11) . . ?
C21 N4 Dy1 116.1(7) . . ?
C25 N4 Dy1 126.4(9) . . ?
C28A O11 Dy1 124.1(11) . . ?
C28A O11 H11A 109.5 . . ?
Dy1 O11 H11A 121.7 . . ?
C29 C28A O11 133(2) . . ?
C29 C28A H28I 104.1 . . ?
O11 C28A H28I 104.1 . . ?
C29 C28A H28J 104.1 . . ?
O11 C28A H28J 104.1 . . ?
H28I C28A H28J 105.5 . . ?
C28A C29 H29F 109.5 . . ?
C28A C29 H29G 109.5 . . ?
H29F C29 H29G 109.5 . . ?
C28A C29 H29H 109.5 . . ?
H29F C29 H29H 109.5 . . ?
H29G C29 H29H 109.5 . . ?
C28 O11A Dy1 150.0(18) . . ?
C28 O11A H11B 109.5 . . ?
Dy1 O11A H11B 98.8 . . ?
O11A C28 C29A 137(3) . . ?
O11A C28 H28B 102.9 . . ?
C29A C28 H28B 102.9 . . ?
O11A C28 H28C 102.9 . . ?
C29A C28 H28C 102.9 . . ?
H28B C28 H28C 105.1 . . ?
C28 C29A H29A 109.5 . . ?
C28 C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C28 C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C36 N5 C44 108.2(6) . . ?
C36 N5 C40 108.9(7) . . ?
C44 N5 C40 110.4(5) . . ?
C36 N5 C32 110.7(5) . . ?
C44 N5 C32 110.4(8) . . ?
C40 N5 C32 108.2(7) . . ?
C33 C32 N5 114.9(6) . . ?
C33 C32 H32A 108.5 . . ?
N5 C32 H32A 108.5 . . ?
C33 C32 H32B 108.5 . . ?
N5 C32 H32B 108.5 . . ?
H32A C32 H32B 107.5 . . ?
C34A C33 C32 118.6(13) . . ?
C34 C33 C32 115.2(7) . . ?
C34 C33 H33A 108.5 . . ?
C32 C33 H33A 108.5 . . ?
C34 C33 H33B 108.5 . . ?
C32 C33 H33B 108.5 . . ?
H33A C33 H33B 107.5 . . ?
C33 C34 C35 115.9(8) . . ?
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 . . ?
C33 C34A C35A 115.9(8) . . ?
C33 C34A H34C 108.3 . . ?
C35A C34A H34C 108.3 . . ?
C33 C34A H34D 108.3 . . ?
C35A C34A H34D 108.3 . . ?
H34C C34A H34D 107.4 . . ?
C34A C35A H35D 109.5 . . ?
C34A C35A H35E 109.5 . . ?
H35D C35A H35E 109.5 . . ?
C34A C35A H35F 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C37 C36 N5 116.0(6) . . ?
C37 C36 H36A 108.3 . . ?
N5 C36 H36A 108.3 . . ?
C37 C36 H36B 108.3 . . ?
N5 C36 H36B 108.3 . . ?
H36A C36 H36B 107.4 . . ?
C38 C37 C36 112.4(7) . . ?
C38 C37 H37A 109.1 . . ?
C36 C37 H37A 109.1 . . ?
C38 C37 H37B 109.1 . . ?
C36 C37 H37B 109.1 . . ?
H37A C37 H37B 107.9 . . ?
C37 C38 C39 113.5(8) . . ?
C37 C38 H38A 108.9 . . ?
C39 C38 H38A 108.9 . . ?
C37 C38 H38B 108.9 . . ?
C39 C38 H38B 108.9 . . ?
H38A C38 H38B 107.7 . . ?
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 115.1(6) . . ?
C41 C40 H40A 108.5 . . ?
N5 C40 H40A 108.5 . . ?
C41 C40 H40B 108.5 . . ?
N5 C40 H40B 108.5 . . ?
H40A C40 H40B 107.5 . . ?
C42 C41 C40 115.3(8) . . ?
C42 C41 H41A 108.5 . . ?
C40 C41 H41A 108.5 . . ?
C42 C41 H41B 108.5 . . ?
C40 C41 H41B 108.5 . . ?
H41A C41 H41B 107.5 . . ?
C41 C42 C43 116.1(9) . . ?
C41 C42 H42A 108.3 . . ?
C43 C42 H42A 108.3 . . ?
C41 C42 H42B 108.3 . . ?
C43 C42 H42B 108.3 . . ?
H42A C42 H42B 107.4 . . ?
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 . . ?
C45 C44 N5 115.3(6) . . ?
C45 C44 H44A 108.4 . . ?
N5 C44 H44A 108.4 . . ?
C45 C44 H44B 108.4 . . ?
N5 C44 H44B 108.4 . . ?
H44A C44 H44B 107.5 . . ?
C46 C45 C44 112.6(7) . . ?
C46 C45 H45A 109.1 . . ?
C44 C45 H45A 109.1 . . ?
C46 C45 H45B 109.1 . . ?
C44 C45 H45B 109.1 . . ?
H45A C45 H45B 107.8 . . ?
C45 C46 C47 112.5(8) . . ?
C45 C46 H46A 109.1 . . ?
C47 C46 H46A 109.1 . . ?
C45 C46 H46B 109.1 . . ?
C47 C46 H46B 109.1 . . ?
H46A C46 H46B 107.8 . . ?
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 . . ?
C60 N6 C52 112.2(7) . . ?
C60 N6 C56 111.4(5) . . ?
C52 N6 C56 107.4(8) . . ?
C60 N6 C48 106.9(7) . . ?
C52 N6 C48 111.3(5) . . ?
C56 N6 C48 107.7(6) . . ?
C49 C48 N6 117.1(6) . . ?
C49 C48 H48A 108.0 . . ?
N6 C48 H48A 108.0 . . ?
C49 C48 H48B 108.0 . . ?
N6 C48 H48B 108.0 . . ?
H48A C48 H48B 107.3 . . ?
C50 C49 C48 114.4(7) . . ?
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 . . ?
C49 C50 C51 117.0(8) . . ?
C49 C50 H50A 108.0 . . ?
C51 C50 H50A 108.0 . . ?
C49 C50 H50B 108.0 . . ?
C51 C50 H50B 108.0 . . ?
H50A C50 H50B 107.3 . . ?
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 116.4(6) . . ?
C53 C52 H52A 108.2 . . ?
N6 C52 H52A 108.2 . . ?
C53 C52 H52B 108.2 . . ?
N6 C52 H52B 108.2 . . ?
H52A C52 H52B 107.3 . . ?
C54 C53 C52 111.6(6) . . ?
C54 C53 H53A 109.3 . . ?
C52 C53 H53A 109.3 . . ?
C54 C53 H53B 109.3 . . ?
C52 C53 H53B 109.3 . . ?
H53A C53 H53B 108.0 . . ?
C53 C54 C55 113.0(7) . . ?
C53 C54 H54A 109.0 . . ?
C55 C54 H54A 109.0 . . ?
C53 C54 H54B 109.0 . . ?
C55 C54 H54B 109.0 . . ?
H54A C54 H54B 107.8 . . ?
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 117.2(6) . . ?
C57 C56 H56A 108.0 . . ?
N6 C56 H56A 108.0 . . ?
C57 C56 H56B 108.0 . . ?
N6 C56 H56B 108.0 . . ?
H56A C56 H56B 107.2 . . ?
C58 C57 C56 114.4(7) . . ?
C58 C57 H57A 108.7 . . ?
C56 C57 H57A 108.7 . . ?
C58 C57 H57B 108.7 . . ?
C56 C57 H57B 108.7 . . ?
H57A C57 H57B 107.6 . . ?
C57 C58 C59 117.0(8) . . ?
C57 C58 H58A 108.0 . . ?
C59 C58 H58A 108.0 . . ?
C57 C58 H58B 108.0 . . ?
C59 C58 H58B 108.0 . . ?
H58A C58 H58B 107.3 . . ?
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 . . ?
C61 C60 N6 116.4(6) . . ?
C61 C60 H60A 108.2 . . ?
N6 C60 H60A 108.2 . . ?
C61 C60 H60B 108.2 . . ?
N6 C60 H60B 108.2 . . ?
H60A C60 H60B 107.3 . . ?
C62 C61 C60 111.5(6) . . ?
C62 C61 H61A 109.3 . . ?
C60 C61 H61A 109.3 . . ?
C62 C61 H61B 109.3 . . ?
C60 C61 H61B 109.3 . . ?
H61A C61 H61B 108.0 . . ?
C61 C62 C63 113.0(7) . . ?
C61 C62 H62A 109.0 . . ?
C63 C62 H62A 109.0 . . ?
C61 C62 H62B 109.0 . . ?
C63 C62 H62B 109.0 . . ?
H62A C62 H62B 107.8 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C56A N6A C52A 108.4(17) . . ?
C56A N6A C48A 111.1(19) . . ?
C52A N6A C48A 111.0(5) . . ?
C56A N6A C60A 115(2) . . ?
C52A N6A C60A 103.6(18) . . ?
C48A N6A C60A 107.6(17) . . ?
C49A C48A N6A 115.3(8) . . ?
C49A C48A H48C 108.5 . . ?
N6A C48A H48C 108.5 . . ?
C49A C48A H48D 108.5 . . ?
N6A C48A H48D 108.5 . . ?
H48C C48A H48D 107.5 . . ?
C50A C49A C48A 114.5(7) . . ?
C50A C49A H49C 108.6 . . ?
C48A C49A H49C 108.6 . . ?
C50A C49A H49D 108.6 . . ?
C48A C49A H49D 108.6 . . ?
H49C C49A H49D 107.6 . . ?
C49A C50A C51A 117.0(8) . . ?
C49A C50A H50C 108.0 . . ?
C51A C50A H50C 108.0 . . ?
C49A C50A H50D 108.0 . . ?
C51A C50A H50D 108.0 . . ?
H50C C50A H50D 107.3 . . ?
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 . . ?
C53A C52A N6A 117.0(8) . . ?
C53A C52A H52C 108.0 . . ?
N6A C52A H52C 108.0 . . ?
C53A C52A H52D 108.0 . . ?
N6A C52A H52D 108.0 . . ?
H52C C52A H52D 107.3 . . ?
C54A C53A C52A 111.6(6) . . ?
C54A C53A H53C 109.3 . . ?
C52A C53A H53C 109.3 . . ?
C54A C53A H53D 109.3 . . ?
C52A C53A H53D 109.3 . . ?
H53C C53A H53D 108.0 . . ?
C53A C54A C55A 113.0(7) . . ?
C53A C54A H54C 109.0 . . ?
C55A C54A H54C 109.0 . . ?
C53A C54A H54D 109.0 . . ?
C55A C54A H54D 109.0 . . ?
H54C C54A H54D 107.8 . . ?
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 . . ?
N6A C56A C57A 115(3) . . ?
N6A C56A H56C 108.5 . . ?
C57A C56A H56C 108.5 . . ?
N6A C56A H56D 108.5 . . ?
C57A C56A H56D 108.5 . . ?
H56C C56A H56D 107.5 . . ?
C58A C57A C56A 115(4) . . ?
C58A C57A H57C 108.5 . . ?
C56A C57A H57C 108.5 . . ?
C58A C57A H57D 108.5 . . ?
C56A C57A H57D 108.5 . . ?
H57C C57A H57D 107.5 . . ?
C59A C58A C57A 143(5) . . ?
C59A C58A H58C 101.2 . . ?
C57A C58A H58C 101.2 . . ?
C59A C58A H58D 101.2 . . ?
C57A C58A H58D 101.2 . . ?
H58C C58A H58D 104.5 . . ?
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 . . ?
N6A C60A C61A 112(3) . . ?
N6A C60A H60C 109.3 . . ?
C61A C60A H60C 109.3 . . ?
N6A C60A H60D 109.3 . . ?
C61A C60A H60D 109.3 . . ?
H60C C60A H60D 107.9 . . ?
C60A C61A C62A 105(3) . . ?
C60A C61A H61C 110.7 . . ?
C62A C61A H61C 110.7 . . ?
C60A C61A H61D 110.7 . . ?
C62A C61A H61D 110.7 . . ?
H61C C61A H61D 108.8 . . ?
C61A C62A C63A 106(3) . . ?
C61A C62A H62C 110.6 . . ?
C63A C62A H62C 110.6 . . ?
C61A C62A H62D 110.6 . . ?
C63A C62A H62D 110.6 . . ?
H62C C62A H62D 108.7 . . ?
C62A C63A H63D 109.5 . . ?
C62A C63A H63E 109.5 . . ?
H63D C63A H63E 109.5 . . ?
C62A C63A H63F 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 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
Dy1 O3 2.306(7) 3_666 ?
Dy1 O5 2.341(6) 3_566 ?
Dy1 O11A 2.365(9) . ?
Dy1 O11 2.365(9) . ?
Dy1 O1 2.433(7) . ?
Dy1 O9 2.433(7) . ?
Dy1 O7 2.469(7) . ?
Dy1 O2 2.470(7) . ?
Dy1 N4 2.586(10) . ?
Dy1 N3 2.692(10) . ?
Dy1 C6 2.815(10) . ?
Re1 N1 2.197(8) . ?
Re1 Br5 2.4670(13) . ?
Re1 Br1 2.4788(12) . ?
Re1 Br4 2.4902(16) . ?
Re1 Br2 2.4902(15) . ?
Re1 Br3 2.5054(15) . ?
Re2 N2 2.194(9) . ?
Re2 Br10 2.4711(14) . ?
Re2 Br9 2.4841(12) . ?
Re2 Br7 2.4941(14) . ?
Re2 Br6 2.4980(18) . ?
Re2 Br8 2.5034(17) . ?
N1 C1 1.339(13) . ?
N1 C5 1.342(12) . ?
C1 C2 1.383(14) . ?
C1 H1 0.9300 . ?
C2 C3 1.393(14) . ?
C2 C6 1.494(14) . ?
C6 O2 1.250(12) . ?
C6 O1 1.255(12) . ?
C3 C4 1.396(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.352(14) . ?
C4 C7 1.500(14) . ?
C7 O3 1.243(13) . ?
C7 O4 1.272(13) . ?
C5 H5 0.9300 . ?
N2 C8 1.319(13) . ?
N2 C12 1.354(13) . ?
C8 C9 1.381(14) . ?
C8 H8 0.9300 . ?
C9 C10 1.390(14) . ?
C9 C13 1.511(14) . ?
C13 O5 1.246(12) . ?
C13 O6 1.270(12) . ?
C10 C11 1.373(14) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(14) . ?
C11 C14 1.499(14) . ?
C14 O7 1.235(12) . ?
C14 O8 1.281(13) . ?
C12 H12 0.9300 . ?
C15 O10 1.382(15) . ?
C15 O9 1.410(14) . ?
C15 C21 1.514(16) . ?
C15 C16 1.542(18) . ?
O10 C26 1.38(2) . ?
O10 C26A 1.38(2) . ?
C26 C27 1.76(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C26A C27A 1.76(3) . ?
C26A H26C 0.9700 . ?
C26A H26D 0.9700 . ?
C27A H27D 0.9600 . ?
C27A H27E 0.9600 . ?
C27A H27F 0.9600 . ?
C16 N3 1.335(15) . ?
C16 C17 1.401(18) . ?
C17 C18 1.366(19) . ?
C17 H17 0.9300 . ?
C18 C19 1.37(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.350(18) . ?
C19 H19 0.9300 . ?
C20 N3 1.346(15) . ?
C20 H20 0.9300 . ?
C21 N4 1.323(15) . ?
C21 C22 1.423(17) . ?
C22 C23 1.394(19) . ?
C22 H22 0.9300 . ?
C23 C24 1.332(19) . ?
C23 H23 0.9300 . ?
C24 C25 1.384(18) . ?
C24 H24 0.9300 . ?
C25 N4 1.346(14) . ?
C25 H25 0.9300 . ?
O11 C28A 1.54(3) . ?
O11 H11A 0.8200 . ?
C28A C29 1.47(3) . ?
C28A H28I 0.9700 . ?
C28A H28J 0.9700 . ?
C29 H29F 0.9600 . ?
C29 H29G 0.9600 . ?
C29 H29H 0.9600 . ?
O11A C28 1.422(19) . ?
O11A H11B 0.8200 . ?
C28 C29A 1.53(4) . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29A H29A 0.9600 . ?
C29A H29B 0.9600 . ?
C29A H29C 0.9600 . ?
N5 C36 1.518(6) . ?
N5 C44 1.521(7) . ?
N5 C40 1.525(7) . ?
N5 C32 1.525(6) . ?
C32 C33 1.506(8) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34A 1.472(9) . ?
C33 C34 1.472(9) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.507(9) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C34A C35A 1.507(9) . ?
C34A H34C 0.9700 . ?
C34A H34D 0.9700 . ?
C35A H35D 0.9600 . ?
C35A H35E 0.9600 . ?
C35A H35F 0.9600 . ?
C36 C37 1.509(8) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.488(8) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.508(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 1.507(10) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C45 1.509(8) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.490(9) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.512(9) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
N6 C60 1.514(7) . ?
N6 C52 1.514(7) . ?
N6 C56 1.522(7) . ?
N6 C48 1.522(7) . ?
C48 C49 1.506(9) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.474(9) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.505(10) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C53 1.508(8) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.492(9) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.508(9) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 C57 1.506(9) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.474(9) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.505(10) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 C61 1.508(8) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 C62 1.492(9) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.508(9) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
N6A C56A 1.45(4) . ?
N6A C52A 1.517(7) . ?
N6A C48A 1.524(7) . ?
N6A C60A 1.55(4) . ?
C48A C49A 1.506(9) . ?
C48A H48C 0.9700 . ?
C48A H48D 0.9700 . ?
C49A C50A 1.474(9) . ?
C49A H49C 0.9700 . ?
C49A H49D 0.9700 . ?
C50A C51A 1.505(10) . ?
C50A H50C 0.9700 . ?
C50A H50D 0.9700 . ?
C51A H51D 0.9600 . ?
C51A H51E 0.9600 . ?
C51A H51F 0.9600 . ?
C52A C53A 1.508(8) . ?
C52A H52C 0.9700 . ?
C52A H52D 0.9700 . ?
C53A C54A 1.492(9) . ?
C53A H53C 0.9700 . ?
C53A H53D 0.9700 . ?
C54A C55A 1.508(9) . ?
C54A H54C 0.9700 . ?
C54A H54D 0.9700 . ?
C55A H55D 0.9600 . ?
C55A H55E 0.9600 . ?
C55A H55F 0.9600 . ?
C56A C57A 1.60(6) . ?
C56A H56C 0.9700 . ?
C56A H56D 0.9700 . ?
C57A C58A 1.46(6) . ?
C57A H57C 0.9700 . ?
C57A H57D 0.9700 . ?
C58A C59A 1.27(6) . ?
C58A H58C 0.9700 . ?
C58A H58D 0.9700 . ?
C59A H59D 0.9600 . ?
C59A H59E 0.9600 . ?
C59A H59F 0.9600 . ?
C60A C61A 1.59(5) . ?
C60A H60C 0.9700 . ?
C60A H60D 0.9700 . ?
C61A C62A 1.62(6) . ?
C61A H61C 0.9700 . ?
C61A H61D 0.9700 . ?
C62A C63A 1.65(6) . ?
C62A H62C 0.9700 . ?
C62A H62D 0.9700 . ?
C63A H63D 0.9600 . ?
C63A H63E 0.9600 . ?
C63A H63F 0.9600 . ?
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 -4.0(16) . . . . ?
Re1 N1 C1 C2 171.6(8) . . . . ?
N1 C1 C2 C3 2.8(17) . . . . ?
N1 C1 C2 C6 -175.2(10) . . . . ?
C1 C2 C6 O2 150.8(11) . . . . ?
C3 C2 C6 O2 -27.2(17) . . . . ?
C1 C2 C6 O1 -28.2(16) . . . . ?
C3 C2 C6 O1 153.8(11) . . . . ?
O2 C6 O1 Dy1 -3.1(11) . . . . ?
C2 C6 O1 Dy1 175.8(9) . . . . ?
O1 C6 O2 Dy1 3.1(11) . . . . ?
C2 C6 O2 Dy1 -175.9(9) . . . . ?
C1 C2 C3 C4 0.7(17) . . . . ?
C6 C2 C3 C4 178.6(10) . . . . ?
C2 C3 C4 C5 -2.9(17) . . . . ?
C2 C3 C4 C7 177.5(10) . . . . ?
C5 C4 C7 O3 175.0(10) . . . . ?
C3 C4 C7 O3 -5.4(17) . . . . ?
C5 C4 C7 O4 -6.8(16) . . . . ?
C3 C4 C7 O4 172.8(11) . . . . ?
O4 C7 O3 Dy1 -24(3) . . . 3_666 ?
C4 C7 O3 Dy1 154.0(17) . . . 3_666 ?
C1 N1 C5 C4 1.6(16) . . . . ?
Re1 N1 C5 C4 -174.0(8) . . . . ?
C3 C4 C5 N1 1.9(17) . . . . ?
C7 C4 C5 N1 -178.5(10) . . . . ?
C12 N2 C8 C9 0.4(16) . . . . ?
Re2 N2 C8 C9 177.4(7) . . . . ?
N2 C8 C9 C10 2.5(16) . . . . ?
N2 C8 C9 C13 -175.6(9) . . . . ?
C8 C9 C13 O5 -13.8(14) . . . . ?
C10 C9 C13 O5 168.1(9) . . . . ?
C8 C9 C13 O6 164.0(9) . . . . ?
C10 C9 C13 O6 -14.1(14) . . . . ?
O6 C13 O5 Dy1 5.9(16) . . . 3_566 ?
C9 C13 O5 Dy1 -176.6(6) . . . 3_566 ?
C8 C9 C10 C11 -1.7(15) . . . . ?
C13 C9 C10 C11 176.4(9) . . . . ?
C9 C10 C11 C12 -1.8(15) . . . . ?
C9 C10 C11 C14 179.3(9) . . . . ?
C10 C11 C14 O7 -20.4(16) . . . . ?
C12 C11 C14 O7 160.7(10) . . . . ?
C10 C11 C14 O8 159.9(10) . . . . ?
C12 C11 C14 O8 -19.1(15) . . . . ?
O8 C14 O7 Dy1 58.8(16) . . . . ?
C11 C14 O7 Dy1 -120.9(10) . . . . ?
C8 N2 C12 C11 -4.2(17) . . . . ?
Re2 N2 C12 C11 178.7(8) . . . . ?
C10 C11 C12 N2 4.8(17) . . . . ?
C14 C11 C12 N2 -176.2(10) . . . . ?
O10 C15 O9 Dy1 -177.2(8) . . . . ?
C21 C15 O9 Dy1 57.0(10) . . . . ?
C16 C15 O9 Dy1 -58.6(10) . . . . ?
O9 C15 O10 C26 -44.2(19) . . . . ?
C21 C15 O10 C26 77.4(17) . . . . ?
C16 C15 O10 C26 -164.8(15) . . . . ?
O9 C15 O10 C26A 26(3) . . . . ?
C21 C15 O10 C26A 148(3) . . . . ?
C16 C15 O10 C26A -94(3) . . . . ?
C15 O10 C26 C27 173.3(14) . . . . ?
C15 O10 C26A C27A 150(3) . . . . ?
O10 C15 C16 N3 164.3(10) . . . . ?
O9 C15 C16 N3 41.0(13) . . . . ?
C21 C15 C16 N3 -73.8(13) . . . . ?
O10 C15 C16 C17 -17.7(16) . . . . ?
O9 C15 C16 C17 -141.0(12) . . . . ?
C21 C15 C16 C17 104.2(13) . . . . ?
N3 C16 C17 C18 -1.5(19) . . . . ?
C15 C16 C17 C18 -179.3(12) . . . . ?
C16 C17 C18 C19 1(2) . . . . ?
C17 C18 C19 C20 0(2) . . . . ?
C18 C19 C20 N3 0(2) . . . . ?
C17 C16 N3 C20 0.9(18) . . . . ?
C15 C16 N3 C20 179.0(10) . . . . ?
C17 C16 N3 Dy1 174.9(9) . . . . ?
C15 C16 N3 Dy1 -7.1(12) . . . . ?
C19 C20 N3 C16 -0.1(18) . . . . ?
C19 C20 N3 Dy1 -173.2(9) . . . . ?
O10 C15 C21 N4 -163.0(11) . . . . ?
O9 C15 C21 N4 -37.2(13) . . . . ?
C16 C15 C21 N4 79.9(13) . . . . ?
O10 C15 C21 C22 23.4(16) . . . . ?
O9 C15 C21 C22 149.2(11) . . . . ?
C16 C15 C21 C22 -93.7(13) . . . . ?
N4 C21 C22 C23 2.8(19) . . . . ?
C15 C21 C22 C23 175.9(12) . . . . ?
C21 C22 C23 C24 -1(2) . . . . ?
C22 C23 C24 C25 0(2) . . . . ?
C23 C24 C25 N4 0(2) . . . . ?
C22 C21 N4 C25 -3.0(17) . . . . ?
C15 C21 N4 C25 -176.4(11) . . . . ?
C22 C21 N4 Dy1 175.8(9) . . . . ?
C15 C21 N4 Dy1 2.5(12) . . . . ?
C24 C25 N4 C21 1.8(18) . . . . ?
C24 C25 N4 Dy1 -176.9(9) . . . . ?
Dy1 O11 C28A C29 -52(3) . . . . ?
Dy1 O11A C28 C29A 23(8) . . . . ?
C36 N5 C32 C33 -57.2(13) . . . . ?
C44 N5 C32 C33 62.6(11) . . . . ?
C40 N5 C32 C33 -176.4(11) . . . . ?
N5 C32 C33 C34A 116(3) . . . . ?
N5 C32 C33 C34 166.0(14) . . . . ?
C32 C33 C34 C35 -174.9(17) . . . . ?
C32 C33 C34A C35A 170(3) . . . . ?
C44 N5 C36 C37 -175.5(10) . . . . ?
C40 N5 C36 C37 64.5(11) . . . . ?
C32 N5 C36 C37 -54.4(12) . . . . ?
N5 C36 C37 C38 178.4(11) . . . . ?
C36 C37 C38 C39 177.2(13) . . . . ?
C36 N5 C40 C41 64.0(12) . . . . ?
C44 N5 C40 C41 -54.6(13) . . . . ?
C32 N5 C40 C41 -175.6(12) . . . . ?
N5 C40 C41 C42 176.7(13) . . . . ?
C40 C41 C42 C43 179.3(17) . . . . ?
C36 N5 C44 C45 -176.8(10) . . . . ?
C40 N5 C44 C45 -57.8(12) . . . . ?
C32 N5 C44 C45 61.9(11) . . . . ?
N5 C44 C45 C46 162.2(10) . . . . ?
C44 C45 C46 C47 -179.4(13) . . . . ?
C60 N6 C48 C49 -63.7(13) . . . . ?
C52 N6 C48 C49 59.1(15) . . . . ?
C56 N6 C48 C49 176.5(12) . . . . ?
N6 C48 C49 C50 -175.1(12) . . . . ?
C48 C49 C50 C51 177.0(15) . . . . ?
C60 N6 C52 C53 166.8(11) . . . . ?
C56 N6 C52 C53 -70.5(13) . . . . ?
C48 N6 C52 C53 47.1(15) . . . . ?
N6 C52 C53 C54 173.6(13) . . . . ?
C52 C53 C54 C55 178.5(15) . . . . ?
C60 N6 C56 C57 -61.9(16) . . . . ?
C52 N6 C56 C57 174.9(12) . . . . ?
C48 N6 C56 C57 55.0(13) . . . . ?
N6 C56 C57 C58 168.3(10) . . . . ?
C56 C57 C58 C59 -81.0(19) . . . . ?
C52 N6 C60 C61 69.2(14) . . . . ?
C56 N6 C60 C61 -51.1(16) . . . . ?
C48 N6 C60 C61 -168.5(13) . . . . ?
N6 C60 C61 C62 -173.4(14) . . . . ?
C60 C61 C62 C63 -169.9(17) . . . . ?
C56A N6A C48A C49A 64(2) . . . . ?
C52A N6A C48A C49A -56(2) . . . . ?
C60A N6A C48A C49A -169(2) . . . . ?
N6A C48A C49A C50A -148.3(17) . . . . ?
C48A C49A C50A C51A -80(3) . . . . ?
C56A N6A C52A C53A -173(3) . . . . ?
C48A N6A C52A C53A -50(2) . . . . ?
C60A N6A C52A C53A 65(3) . . . . ?
N6A C52A C53A C54A -180(2) . . . . ?
C52A C53A C54A C55A -165(3) . . . . ?
C52A N6A C56A C57A -69(3) . . . . ?
C48A N6A C56A C57A 168(2) . . . . ?
C60A N6A C56A C57A 46(4) . . . . ?
N6A C56A C57A C58A -173(3) . . . . ?
C56A C57A C58A C59A -146(8) . . . . ?
C56A N6A C60A C61A 55(4) . . . . ?
C52A N6A C60A C61A 173(3) . . . . ?
C48A N6A C60A C61A -69(3) . . . . ?
N6A C60A C61A C62A -176(3) . . . . ?
C60A C61A C62A C63A 179(4) . . . . ?
