# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2060327'
loop_
_audit_author_name
_audit_author_address
'Ana M. Garcia-Deibe'
;Universidade de Santiago de Compostela
Spain
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-10-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H32 Br3 Cl3 Dy N5 O3'
_chemical_formula_sum            'C32 H32 Br3 Cl3 Dy N5 O3'
_chemical_formula_weight         1043.20

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   11.824(2)
_cell_length_b                   21.450(4)
_cell_length_c                   13.054(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3310.6(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9999
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      30.42

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.093
_exptl_crystal_F_000             2020
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    6.164
_shelx_estimated_absorpt_T_min   0.387
_shelx_estimated_absorpt_T_max   0.607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5213
_exptl_absorpt_correction_T_max  0.6478
_exptl_absorpt_process_details   'SADABS-2016/2 (Krause, 2015)'
_exptl_absorpt_special_details   
;
 Additional spherical absorption correction applied with mu*r =  0.3000
 3lambda correction factor = 0.00150
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III-14'
_diffrn_measurement_method       'omega and phi'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65964
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.511
_diffrn_reflns_theta_max         32.625
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10782
_reflns_number_gt                9875
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.925
_reflns_Friedel_fraction_max     0.890
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER APEX3'
_computing_cell_refinement       'BRUKER APEX3'
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'WinGx 2018.3 (Farrugia, 2012)'
_computing_publication_material  'WinGx 2018.3 (Farrugia, 2012)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0213P)²+2.8241P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4374 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10782
_refine_ls_number_parameters     424
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_ref         0.0504
_refine_ls_wR_factor_gt          0.0482
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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 0.56038(2) 0.58297(2) 0.49708(2) 0.01458(4) Uani 1 1 d . . . . .
N11 N 0.6033(3) 0.65333(17) 0.3482(3) 0.0200(7) Uani 1 1 d . . . . .
N12 N 0.7542(3) 0.63586(17) 0.5104(3) 0.0225(7) Uani 1 1 d . . . . .
H12A H 0.731452 0.668246 0.543488 0.034 Uiso 1 1 d R U . . .
N13 N 0.6894(3) 0.53421(18) 0.6294(3) 0.0211(7) Uani 1 1 d . . . . .
H13A H 0.718828 0.510023 0.586357 0.032 Uiso 1 1 d R U . . .
N14 N 0.4562(3) 0.56636(16) 0.6565(3) 0.0163(6) Uani 1 1 d . . . . .
H14A H 0.411440 0.529464 0.649222 0.025 Uiso 1 1 d R U . . .
N1 N 0.4834(3) 0.46704(16) 0.5068(3) 0.0223(7) Uani 1 1 d . . . . .
O11 O 0.3898(2) 0.59610(14) 0.4289(2) 0.0199(6) Uani 1 1 d . . . . .
O12 O 0.6547(2) 0.52167(14) 0.3966(2) 0.0213(6) Uani 1 1 d . . . . .
O13 O 0.5356(3) 0.67658(14) 0.5608(2) 0.0219(6) Uani 1 1 d . . . . .
C100 C 0.3404(4) 0.6235(2) 0.3568(3) 0.0187(8) Uani 1 1 d . . . . .
C101 C 0.2287(4) 0.6099(2) 0.3282(3) 0.0215(8) Uani 1 1 d . . . . .
C102 C 0.1789(4) 0.6346(2) 0.2471(3) 0.0275(10) Uani 1 1 d . . . . .
H102 H 0.103520 0.624109 0.228737 0.033 Uiso 1 1 calc R U . . .
C103 C 0.2401(4) 0.6755(2) 0.1921(3) 0.0272(10) Uani 1 1 d . . . . .
C104 C 0.3476(4) 0.6942(2) 0.2181(3) 0.0261(10) Uani 1 1 d . . . . .
H104 H 0.386426 0.724126 0.177564 0.031 Uiso 1 1 calc R U . . .
C105 C 0.3969(4) 0.6697(2) 0.3015(3) 0.0204(9) Uani 1 1 d . . . . .
C106 C 0.5067(4) 0.6974(2) 0.3361(4) 0.0227(9) Uani 1 1 d . . . . .
H10A H 0.529023 0.729875 0.286155 0.027 Uiso 1 1 calc R U . . .
H10B H 0.493881 0.718350 0.402602 0.027 Uiso 1 1 calc R U . . .
C107 C 0.6140(4) 0.6161(2) 0.2590(3) 0.0227(9) Uani 1 1 d . . . . .
H10C H 0.617157 0.644242 0.198947 0.027 Uiso 1 1 calc R U . . .
H10D H 0.544646 0.590586 0.252258 0.027 Uiso 1 1 calc R U . . .
C108 C 0.7144(4) 0.5732(2) 0.2545(3) 0.0227(9) Uani 1 1 d . . . . .
C109 C 0.7939(4) 0.5792(2) 0.1814(3) 0.0244(9) Uani 1 1 d . . . . .
H109 H 0.788808 0.612288 0.133294 0.029 Uiso 1 1 calc R U . . .
C110 C 0.8830(4) 0.5375(2) 0.1757(3) 0.0267(10) Uani 1 1 d . . . . .
C111 C 0.8967(4) 0.4903(2) 0.2410(3) 0.0260(9) Uani 1 1 d . . . . .
H111 H 0.957913 0.461818 0.235354 0.031 Uiso 1 1 calc R U . . .
C112 C 0.8185(4) 0.4855(2) 0.3151(3) 0.0216(8) Uani 1 1 d . . . . .
C113 C 0.7260(4) 0.5263(2) 0.3248(3) 0.0208(8) Uani 1 1 d . . . . .
C114 C 0.7065(4) 0.6926(2) 0.3647(3) 0.0281(10) Uani 1 1 d . . . . .
H11A H 0.735239 0.706411 0.297137 0.034 Uiso 1 1 calc R U . . .
H11B H 0.684520 0.730357 0.403553 0.034 Uiso 1 1 calc R U . . .
C115 C 0.7993(4) 0.6606(2) 0.4204(4) 0.0270(9) Uani 1 1 d . . . . .
H11C H 0.831388 0.626920 0.377526 0.032 Uiso 1 1 calc R U . . .
H11D H 0.860315 0.690610 0.436735 0.032 Uiso 1 1 calc R U . . .
C116 C 0.8391(4) 0.6015(2) 0.5661(4) 0.0291(10) Uani 1 1 d . . . . .
H11E H 0.901971 0.629344 0.586551 0.035 Uiso 1 1 calc R U . . .
H11F H 0.870066 0.567413 0.523316 0.035 Uiso 1 1 calc R U . . .
C117 C 0.7830(4) 0.5765(2) 0.6554(4) 0.0284(10) Uani 1 1 d . . . . .
H11G H 0.753189 0.611401 0.697088 0.034 Uiso 1 1 calc R U . . .
H11H H 0.838880 0.553680 0.697649 0.034 Uiso 1 1 calc R U . . .
C118 C 0.6250(4) 0.5117(2) 0.7130(3) 0.0229(9) Uani 1 1 d . . . . .
H11I H 0.674742 0.505419 0.773067 0.028 Uiso 1 1 calc R U . . .
H11J H 0.590816 0.470985 0.694884 0.028 Uiso 1 1 calc R U . . .
C126 C 0.4992(4) 0.7049(2) 0.6382(3) 0.0194(9) Uani 1 1 d . . . . .
C119 C 0.5330(4) 0.5576(2) 0.7392(3) 0.0210(8) Uani 1 1 d . . . . .
H11K H 0.490988 0.542476 0.799904 0.025 Uiso 1 1 calc R U . . .
H11L H 0.567795 0.598182 0.757206 0.025 Uiso 1 1 calc R U . . .
C120 C 0.3689(4) 0.6152(2) 0.6743(3) 0.0208(8) Uani 1 1 d . . . . .
H12B H 0.321759 0.619403 0.612049 0.025 Uiso 1 1 calc R U . . .
H12C H 0.319046 0.601867 0.731147 0.025 Uiso 1 1 calc R U . . .
C121 C 0.4188(4) 0.6770(2) 0.6998(3) 0.0208(9) Uani 1 1 d . . . . .
C122 C 0.3870(4) 0.7078(2) 0.7838(4) 0.0279(10) Uani 1 1 d . . . . .
H122 H 0.331644 0.690098 0.827781 0.034 Uiso 1 1 calc R U . . .
C123 C 0.4335(4) 0.7651(2) 0.8077(4) 0.0297(10) Uani 1 1 d . . . . .
C124 C 0.5086(4) 0.7945(2) 0.7470(4) 0.0296(10) Uani 1 1 d . . . . .
H124 H 0.538137 0.834430 0.763494 0.036 Uiso 1 1 calc R U . . .
C125 C 0.5383(4) 0.7644(2) 0.6637(3) 0.0245(9) Uani 1 1 d . . . . .
C5 C 0.3753(4) 0.4586(2) 0.4826(3) 0.0232(9) Uani 1 1 d . . . . .
H5 H 0.326603 0.493865 0.482346 0.028 Uiso 1 1 calc R U . . .
C4 C 0.3300(5) 0.4006(2) 0.4576(3) 0.0298(10) Uani 1 1 d . . . . .
H4 H 0.252926 0.396790 0.437886 0.036 Uiso 1 1 calc R U . . .
C3 C 0.3988(5) 0.3492(2) 0.4619(4) 0.0345(12) Uani 1 1 d . . . . .
H3 H 0.370188 0.309065 0.445078 0.041 Uiso 1 1 calc R U . . .
C2 C 0.5102(4) 0.3565(2) 0.4910(4) 0.0321(10) Uani 1 1 d . . . . .
H2 H 0.558906 0.321432 0.497159 0.039 Uiso 1 1 calc R U . . .
C1 C 0.5493(4) 0.4157(2) 0.5109(4) 0.0268(10) Uani 1 1 d . . . . .
H1 H 0.626702 0.420731 0.528525 0.032 Uiso 1 1 calc R U . . .
Br1 Br 0.14119(4) 0.55383(2) 0.40363(4) 0.02759(9) Uani 1 1 d . . . . .
Br2 Br 0.83662(4) 0.42074(2) 0.40647(3) 0.02592(9) Uani 1 1 d . . . . .
Br3 Br 0.63776(4) 0.80526(2) 0.57758(4) 0.03559(11) Uani 1 1 d . . . . .
Cl1 Cl 0.17808(13) 0.70720(7) 0.08849(10) 0.0450(3) Uani 1 1 d . . . . .
Cl2 Cl 0.98057(10) 0.54587(6) 0.08178(9) 0.0337(3) Uani 1 1 d . . . . .
Cl3 Cl 0.39886(13) 0.80022(6) 0.91704(11) 0.0422(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O12 2.166(3) . ?
Dy1 O13 2.193(3) . ?
Dy1 O11 2.223(3) . ?
Dy1 N14 2.445(3) . ?
Dy1 N11 2.512(3) . ?
Dy1 N13 2.531(4) . ?
Dy1 N12 2.563(3) . ?
Dy1 N1 2.651(3) . ?
N11 C107 1.417(5) . ?
N11 C106 1.491(6) . ?
N11 C114 1.498(6) . ?
N12 C115 1.395(6) . ?
N12 C116 1.442(6) . ?
N12 H12A 0.8611 . ?
N13 C118 1.416(5) . ?
N13 C117 1.470(6) . ?
N13 H13A 0.8397 . ?
N14 C119 1.423(5) . ?
N14 C120 1.489(5) . ?
N14 H14A 0.9567 . ?
N1 C5 1.329(5) . ?
N1 C1 1.350(5) . ?
O11 C100 1.254(5) . ?
O12 C113 1.265(5) . ?
O13 C126 1.256(5) . ?
C100 C105 1.396(6) . ?
C100 C101 1.403(6) . ?
C101 C102 1.322(6) . ?
C101 Br1 1.868(5) . ?
C102 C103 1.344(7) . ?
C102 H102 0.9500 . ?
C103 C104 1.376(7) . ?
C103 Cl1 1.682(4) . ?
C104 C105 1.342(6) . ?
C104 H104 0.9500 . ?
C105 C106 1.497(7) . ?
C106 H10A 0.9900 . ?
C106 H10B 0.9900 . ?
C107 C108 1.504(6) . ?
C107 H10C 0.9900 . ?
C107 H10D 0.9900 . ?
C108 C109 1.345(6) . ?
C108 C113 1.369(6) . ?
C109 C110 1.383(7) . ?
C109 H109 0.9500 . ?
C110 C111 1.334(7) . ?
C110 Cl2 1.693(4) . ?
C111 C112 1.342(6) . ?
C111 H111 0.9500 . ?
C112 C113 1.406(6) . ?
C112 Br2 1.843(5) . ?
C114 C115 1.485(7) . ?
C114 H11A 0.9900 . ?
C114 H11B 0.9900 . ?
C115 H11C 0.9900 . ?
C115 H11D 0.9900 . ?
C116 C117 1.445(7) . ?
C116 H11E 0.9900 . ?
C116 H11F 0.9900 . ?
C117 H11G 0.9900 . ?
C117 H11H 0.9900 . ?
C118 C119 1.507(6) . ?
C118 H11I 0.9900 . ?
C118 H11J 0.9900 . ?
C126 C121 1.381(7) . ?
C126 C125 1.398(6) . ?
C119 H11K 0.9900 . ?
C119 H11L 0.9900 . ?
C120 C121 1.489(6) . ?
C120 H12B 0.9900 . ?
C120 H12C 0.9900 . ?
C121 C122 1.334(6) . ?
C122 C123 1.382(7) . ?
C122 H122 0.9500 . ?
C123 C124 1.346(7) . ?
C123 Cl3 1.666(5) . ?
C124 C125 1.313(7) . ?
C124 H124 0.9500 . ?
C125 Br3 1.847(5) . ?
C5 C4 1.394(6) . ?
C5 H5 0.9500 . ?
C4 C3 1.373(8) . ?
C4 H4 0.9500 . ?
C3 C2 1.380(8) . ?
C3 H3 0.9500 . ?
C2 C1 1.377(6) . ?
C2 H2 0.9500 . ?
C1 H1 0.9500 . ?

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
O12 Dy1 O13 148.65(11) . . ?
O12 Dy1 O11 107.53(11) . . ?
O13 Dy1 O11 85.12(11) . . ?
O12 Dy1 N14 133.36(11) . . ?
O13 Dy1 N14 75.13(11) . . ?
O11 Dy1 N14 84.39(11) . . ?
O12 Dy1 N11 77.99(12) . . ?
O13 Dy1 N11 76.72(12) . . ?
O11 Dy1 N11 78.31(11) . . ?
N14 Dy1 N11 147.99(12) . . ?
O12 Dy1 N13 81.50(11) . . ?
O13 Dy1 N13 101.54(12) . . ?
O11 Dy1 N13 150.80(11) . . ?
N14 Dy1 N13 70.28(12) . . ?
N11 Dy1 N13 130.86(12) . . ?
O12 Dy1 N12 81.35(12) . . ?
O13 Dy1 N12 71.83(11) . . ?
O11 Dy1 N12 141.48(11) . . ?
N14 Dy1 N12 117.22(12) . . ?
N11 Dy1 N12 66.78(12) . . ?
N13 Dy1 N12 66.27(12) . . ?
O12 Dy1 N1 68.69(11) . . ?
O13 Dy1 N1 142.64(11) . . ?
O11 Dy1 N1 80.01(11) . . ?
N14 Dy1 N1 69.47(12) . . ?
N11 Dy1 N1 132.06(12) . . ?
N13 Dy1 N1 77.68(12) . . ?
N12 Dy1 N1 135.97(11) . . ?
C107 N11 C106 109.7(3) . . ?
C107 N11 C114 111.2(4) . . ?
C106 N11 C114 106.4(3) . . ?
C107 N11 Dy1 108.4(3) . . ?
C106 N11 Dy1 107.9(3) . . ?
C114 N11 Dy1 113.1(2) . . ?
C115 N12 C116 110.7(4) . . ?
C115 N12 Dy1 116.9(3) . . ?
C116 N12 Dy1 115.5(3) . . ?
C115 N12 H12A 103.6 . . ?
C116 N12 H12A 112.1 . . ?
Dy1 N12 H12A 96.4 . . ?
C118 N13 C117 115.9(4) . . ?
C118 N13 Dy1 110.0(3) . . ?
C117 N13 Dy1 110.9(3) . . ?
C118 N13 H13A 121.8 . . ?
C117 N13 H13A 103.0 . . ?
Dy1 N13 H13A 92.8 . . ?
C119 N14 C120 114.6(3) . . ?
C119 N14 Dy1 110.1(2) . . ?
C120 N14 Dy1 112.3(2) . . ?
C119 N14 H14A 108.7 . . ?
C120 N14 H14A 102.4 . . ?
Dy1 N14 H14A 108.3 . . ?
C5 N1 C1 117.0(4) . . ?
C5 N1 Dy1 116.5(3) . . ?
C1 N1 Dy1 124.7(3) . . ?
C100 O11 Dy1 141.5(3) . . ?
C113 O12 Dy1 138.1(3) . . ?
C126 O13 Dy1 142.6(3) . . ?
O11 C100 C105 119.8(4) . . ?
O11 C100 C101 122.7(4) . . ?
C105 C100 C101 117.4(4) . . ?
C102 C101 C100 123.3(4) . . ?
C102 C101 Br1 115.7(4) . . ?
C100 C101 Br1 121.0(3) . . ?
C101 C102 C103 116.7(4) . . ?
C101 C102 H102 121.7 . . ?
C103 C102 H102 121.7 . . ?
C102 C103 C104 123.8(4) . . ?
C102 C103 Cl1 117.3(4) . . ?
C104 C103 Cl1 118.9(4) . . ?
C105 C104 C103 119.1(5) . . ?
C105 C104 H104 120.4 . . ?
C103 C104 H104 120.4 . . ?
C104 C105 C100 119.3(4) . . ?
C104 C105 C106 117.8(4) . . ?
C100 C105 C106 122.7(4) . . ?
N11 C106 C105 116.4(4) . . ?
N11 C106 H10A 108.2 . . ?
C105 C106 H10A 108.2 . . ?
N11 C106 H10B 108.2 . . ?
C105 C106 H10B 108.2 . . ?
H10A C106 H10B 107.3 . . ?
N11 C107 C108 116.6(4) . . ?
N11 C107 H10C 108.1 . . ?
C108 C107 H10C 108.1 . . ?
N11 C107 H10D 108.1 . . ?
C108 C107 H10D 108.1 . . ?
H10C C107 H10D 107.3 . . ?
C109 C108 C113 118.4(4) . . ?
C109 C108 C107 121.4(4) . . ?
C113 C108 C107 120.2(4) . . ?
C108 C109 C110 120.6(4) . . ?
C108 C109 H109 119.7 . . ?
C110 C109 H109 119.7 . . ?
C111 C110 C109 123.3(4) . . ?
C111 C110 Cl2 117.4(4) . . ?
C109 C110 Cl2 119.3(4) . . ?
C110 C111 C112 115.8(4) . . ?
C110 C111 H111 122.1 . . ?
C112 C111 H111 122.1 . . ?
C111 C112 C113 123.6(4) . . ?
C111 C112 Br2 116.4(4) . . ?
C113 C112 Br2 120.0(3) . . ?
O12 C113 C108 119.1(4) . . ?
O12 C113 C112 122.5(4) . . ?
C108 C113 C112 118.4(4) . . ?
C115 C114 N11 114.3(4) . . ?
C115 C114 H11A 108.7 . . ?
N11 C114 H11A 108.7 . . ?
C115 C114 H11B 108.7 . . ?
N11 C114 H11B 108.7 . . ?
H11A C114 H11B 107.6 . . ?
N12 C115 C114 107.8(4) . . ?
N12 C115 H11C 110.1 . . ?
C114 C115 H11C 110.1 . . ?
N12 C115 H11D 110.1 . . ?
C114 C115 H11D 110.1 . . ?
H11C C115 H11D 108.5 . . ?
N12 C116 C117 106.1(4) . . ?
N12 C116 H11E 110.5 . . ?
C117 C116 H11E 110.5 . . ?
N12 C116 H11F 110.5 . . ?
C117 C116 H11F 110.5 . . ?
H11E C116 H11F 108.7 . . ?
C116 C117 N13 112.8(4) . . ?
C116 C117 H11G 109.0 . . ?
N13 C117 H11G 109.0 . . ?
C116 C117 H11H 109.0 . . ?
N13 C117 H11H 109.0 . . ?
H11G C117 H11H 107.8 . . ?
N13 C118 C119 109.9(4) . . ?
N13 C118 H11I 109.7 . . ?
C119 C118 H11I 109.7 . . ?
N13 C118 H11J 109.7 . . ?
C119 C118 H11J 109.7 . . ?
H11I C118 H11J 108.2 . . ?
O13 C126 C121 119.7(4) . . ?
O13 C126 C125 121.3(4) . . ?
C121 C126 C125 119.0(4) . . ?
N14 C119 C118 111.9(3) . . ?
N14 C119 H11K 109.2 . . ?
C118 C119 H11K 109.2 . . ?
N14 C119 H11L 109.2 . . ?
C118 C119 H11L 109.2 . . ?
H11K C119 H11L 107.9 . . ?
C121 C120 N14 112.8(4) . . ?
C121 C120 H12B 109.0 . . ?
N14 C120 H12B 109.0 . . ?
C121 C120 H12C 109.0 . . ?
N14 C120 H12C 109.0 . . ?
H12B C120 H12C 107.8 . . ?
C122 C121 C126 117.3(4) . . ?
C122 C121 C120 120.8(4) . . ?
C126 C121 C120 121.9(4) . . ?
C121 C122 C123 120.9(5) . . ?
C121 C122 H122 119.6 . . ?
C123 C122 H122 119.6 . . ?
C124 C123 C122 123.1(4) . . ?
C124 C123 Cl3 117.0(4) . . ?
C122 C123 Cl3 119.8(4) . . ?
C125 C124 C123 115.7(4) . . ?
C125 C124 H124 122.1 . . ?
C123 C124 H124 122.1 . . ?
C124 C125 C126 123.8(5) . . ?
C124 C125 Br3 116.2(4) . . ?
C126 C125 Br3 120.0(4) . . ?
N1 C5 C4 123.1(4) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C3 C4 C5 118.7(5) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C4 C3 C2 119.1(4) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C1 C2 C3 118.5(4) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
N1 C1 C2 123.5(5) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?

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
Dy1 O11 C100 C105 -12.6(7) . . . . ?
Dy1 O11 C100 C101 167.5(3) . . . . ?
O11 C100 C101 C102 -174.2(4) . . . . ?
C105 C100 C101 C102 5.9(6) . . . . ?
O11 C100 C101 Br1 5.1(6) . . . . ?
C105 C100 C101 Br1 -174.8(3) . . . . ?
C100 C101 C102 C103 -1.1(7) . . . . ?
Br1 C101 C102 C103 179.6(3) . . . . ?
C101 C102 C103 C104 -2.9(7) . . . . ?
C101 C102 C103 Cl1 179.8(3) . . . . ?
C102 C103 C104 C105 1.8(7) . . . . ?
Cl1 C103 C104 C105 179.1(4) . . . . ?
C103 C104 C105 C100 3.2(7) . . . . ?
C103 C104 C105 C106 -171.6(4) . . . . ?
O11 C100 C105 C104 173.3(4) . . . . ?
C101 C100 C105 C104 -6.8(6) . . . . ?
O11 C100 C105 C106 -12.1(6) . . . . ?
C101 C100 C105 C106 167.8(4) . . . . ?
C107 N11 C106 C105 49.8(5) . . . . ?
C114 N11 C106 C105 170.2(4) . . . . ?
Dy1 N11 C106 C105 -68.1(4) . . . . ?
C104 C105 C106 N11 -125.5(4) . . . . ?
C100 C105 C106 N11 59.8(6) . . . . ?
C106 N11 C107 C108 174.4(4) . . . . ?
C114 N11 C107 C108 56.9(5) . . . . ?
Dy1 N11 C107 C108 -68.0(4) . . . . ?
N11 C107 C108 C109 -118.0(5) . . . . ?
N11 C107 C108 C113 62.8(6) . . . . ?
C113 C108 C109 C110 2.1(7) . . . . ?
C107 C108 C109 C110 -177.1(4) . . . . ?
C108 C109 C110 C111 -0.7(7) . . . . ?
C108 C109 C110 Cl2 179.2(4) . . . . ?
C109 C110 C111 C112 -0.8(7) . . . . ?
Cl2 C110 C111 C112 179.3(3) . . . . ?
C110 C111 C112 C113 0.9(7) . . . . ?
C110 C111 C112 Br2 -179.6(3) . . . . ?
Dy1 O12 C113 C108 -38.8(6) . . . . ?
Dy1 O12 C113 C112 140.2(4) . . . . ?
C109 C108 C113 O12 177.0(4) . . . . ?
C107 C108 C113 O12 -3.8(6) . . . . ?
C109 C108 C113 C112 -2.0(6) . . . . ?
C107 C108 C113 C112 177.2(4) . . . . ?
C111 C112 C113 O12 -178.5(4) . . . . ?
Br2 C112 C113 O12 2.0(6) . . . . ?
C111 C112 C113 C108 0.5(7) . . . . ?
Br2 C112 C113 C108 -179.0(3) . . . . ?
C107 N11 C114 C115 -85.1(5) . . . . ?
C106 N11 C114 C115 155.4(4) . . . . ?
Dy1 N11 C114 C115 37.1(5) . . . . ?
C116 N12 C115 C114 177.3(4) . . . . ?
Dy1 N12 C115 C114 42.3(5) . . . . ?
N11 C114 C115 N12 -52.3(5) . . . . ?
C115 N12 C116 C117 -178.3(4) . . . . ?
Dy1 N12 C116 C117 -42.5(5) . . . . ?
N12 C116 C117 N13 60.8(5) . . . . ?
C118 N13 C117 C116 -175.3(4) . . . . ?
Dy1 N13 C117 C116 -49.0(5) . . . . ?
C117 N13 C118 C119 85.8(5) . . . . ?
Dy1 N13 C118 C119 -41.0(4) . . . . ?
Dy1 O13 C126 C121 -25.3(7) . . . . ?
Dy1 O13 C126 C125 154.7(4) . . . . ?
C120 N14 C119 C118 -175.1(4) . . . . ?
Dy1 N14 C119 C118 -47.4(4) . . . . ?
N13 C118 C119 N14 61.8(5) . . . . ?
C119 N14 C120 C121 56.2(5) . . . . ?
Dy1 N14 C120 C121 -70.4(4) . . . . ?
O13 C126 C121 C122 176.8(4) . . . . ?
C125 C126 C121 C122 -3.2(7) . . . . ?
O13 C126 C121 C120 -3.3(7) . . . . ?
C125 C126 C121 C120 176.7(4) . . . . ?
N14 C120 C121 C122 -126.8(5) . . . . ?
N14 C120 C121 C126 53.4(6) . . . . ?
C126 C121 C122 C123 -0.3(7) . . . . ?
C120 C121 C122 C123 179.8(4) . . . . ?
C121 C122 C123 C124 3.0(8) . . . . ?
C121 C122 C123 Cl3 -175.8(4) . . . . ?
C122 C123 C124 C125 -1.9(7) . . . . ?
Cl3 C123 C124 C125 176.9(4) . . . . ?
C123 C124 C125 C126 -1.8(7) . . . . ?
C123 C124 C125 Br3 178.1(3) . . . . ?
O13 C126 C125 C124 -175.5(5) . . . . ?
C121 C126 C125 C124 4.5(7) . . . . ?
O13 C126 C125 Br3 4.6(6) . . . . ?
C121 C126 C125 Br3 -175.5(3) . . . . ?
C1 N1 C5 C4 -2.9(6) . . . . ?
Dy1 N1 C5 C4 162.4(3) . . . . ?
N1 C5 C4 C3 2.6(7) . . . . ?
C5 C4 C3 C2 0.1(7) . . . . ?
C4 C3 C2 C1 -2.4(8) . . . . ?
C5 N1 C1 C2 0.4(7) . . . . ?
Dy1 N1 C1 C2 -163.6(4) . . . . ?
C3 C2 C1 N1 2.3(8) . . . . ?

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
N12 H12A O13 0.86 2.33 2.806(5) 114.8 . yes
N13 H13A O12 0.84 2.60 3.079(5) 117.2 . yes
C102 H102 Cl2 0.95 2.93 3.712(5) 140.0 1_455 yes
C106 H10B O13 0.99 2.30 2.987(6) 125.2 . yes
C114 H11B Br3 0.99 2.84 3.771(5) 157.6 . yes
C116 H11E Br3 0.99 3.12 4.061(5) 158.6 3_565 yes
C118 H11I Br1 0.99 3.04 3.977(4) 157.8 2_665 yes
C119 H11K O12 0.99 2.54 3.469(5) 156.3 2_665 yes
C120 H12B O11 0.99 2.57 3.240(5) 124.7 . yes
C120 H12B Br3 0.99 2.75 3.461(4) 129.3 3_465 yes
C120 H12C Br2 0.99 2.98 3.960(4) 172.6 2_665 yes
C124 H124 Br2 0.95 3.02 3.875(5) 150.9 4_655 yes
C5 H5 O11 0.95 2.42 3.036(5) 122.3 . yes
C5 H5 Br1 0.95 2.74 3.591(5) 149.2 . yes
C4 H4 Cl3 0.95 2.75 3.498(5) 135.8 4_544 yes
C2 H2 Cl3 0.95 2.86 3.658(5) 143.0 2_664 yes
C1 H1 Br2 0.95 2.95 3.663(5) 132.9 . yes


_refine_diff_density_max         0.948
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.092



_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3M
_database_code_depnum_ccdc_archive 'CCDC 2060328'
loop_
_audit_author_name
_audit_author_address
'Ana M. Garcia-Deibe'
;Universidade de Santiago de Compostela
Spain
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-10-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H31 Br3 Cl3 N4 O4 Y, C7 H8'
_chemical_formula_sum            'C35 H39 Br3 Cl3 N4 O4 Y'
_chemical_formula_weight         1014.69

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'
Cl Cl 0.1484 0.1585 '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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   12.5375(4)
_cell_length_b                   23.5583(8)
_cell_length_c                   26.0114(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7682.8(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9872
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      26.59

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_F_000             4032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    4.891
_shelx_estimated_absorpt_T_min   0.640
_shelx_estimated_absorpt_T_max   0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6599
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III-14'
_diffrn_measurement_method       'omega and phi'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            108840
_diffrn_reflns_av_unetI/netI     0.0797
_diffrn_reflns_av_R_equivalents  0.1003
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.256
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             19076
_reflns_number_gt                14524
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.839
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER APEX3'
_computing_cell_refinement       'BRUKER APEX3'
_computing_data_reduction        'BRUKER APEX3'
_computing_structure_solution    'SHELXT-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'WinGX 2020.1 (Farrugia 2003)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0385P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5245 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.020(3)
_chemical_absolute_configuration rac
_refine_ls_number_reflns         19076
_refine_ls_number_parameters     909
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.0934
_refine_ls_wR_factor_gt          0.0835
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Y1 Y 0.75224(5) 0.46662(3) 0.92946(3) 0.01675(14) Uani 1 1 d . . . . .
N11 N 0.7291(4) 0.4971(2) 0.8342(2) 0.0182(12) Uani 1 1 d . . . . .
N12 N 0.7706(5) 0.3822(2) 0.8705(2) 0.0226(14) Uani 1 1 d . . . . .
H12M H 0.841213 0.372610 0.869791 0.027 Uiso 1 1 d R U . . .
N13 N 0.7415(5) 0.3734(3) 0.9785(2) 0.0246(14) Uani 1 1 d . . . . .
H13A H 0.665075 0.365531 0.992976 0.030 Uiso 1 1 d R U . . .
N14 N 0.8663(4) 0.4711(3) 1.0102(2) 0.0230(15) Uani 1 1 d . . . . .
H14A H 0.833169 0.489325 1.029927 0.028 Uiso 1 1 d R U . . .
O11 O 0.7701(4) 0.5580(2) 0.93186(18) 0.0223(11) Uani 1 1 d . . . . .
O12 O 0.5787(4) 0.4528(2) 0.91233(19) 0.0219(11) Uani 1 1 d . . . . .
O13 O 0.9205(4) 0.4569(2) 0.9065(2) 0.0262(13) Uani 1 1 d . . . . .
O1S O 0.6284(5) 0.4824(2) 1.0035(2) 0.0241(13) Uani 1 1 d . . . . .
C1S C 0.6095(6) 0.5329(3) 1.0330(3) 0.0292(19) Uani 1 1 d . . . . .
H1S1 H 0.676236 0.545242 1.049092 0.044 Uiso 1 1 calc R U . . .
H1S2 H 0.556478 0.524904 1.059765 0.044 Uiso 1 1 calc R U . . .
H1S3 H 0.582759 0.562923 1.010378 0.044 Uiso 1 1 calc R U . . .
C100 C 0.7758(5) 0.6033(3) 0.9033(3) 0.0189(15) Uani 1 1 d . . . . .
C101 C 0.7753(5) 0.6587(3) 0.9251(3) 0.0224(16) Uani 1 1 d . . . . .
Br11 Br 0.77438(6) 0.66468(3) 0.99762(3) 0.02485(17) Uani 1 1 d . . . . .
C102 C 0.7790(5) 0.7077(3) 0.8960(3) 0.0228(17) Uani 1 1 d . . . . .
H102 H 0.778211 0.743923 0.912072 0.027 Uiso 1 1 calc R U . . .
C103 C 0.7840(5) 0.7034(3) 0.8434(3) 0.0252(18) Uani 1 1 d . . . . .
Cl11 Cl 0.78691(14) 0.76464(8) 0.80583(8) 0.0310(5) Uani 1 1 d . . . . .
C104 C 0.7866(5) 0.6499(3) 0.8199(3) 0.0212(16) Uani 1 1 d . . . . .
H104 H 0.789710 0.647312 0.783513 0.025 Uiso 1 1 calc R U . . .
C105 C 0.7848(5) 0.6007(3) 0.8490(3) 0.0181(15) Uani 1 1 d . . . . .
C106 C 0.8047(5) 0.5444(3) 0.8232(3) 0.0210(16) Uani 1 1 d . . . . .
H10A H 0.805004 0.550824 0.785575 0.025 Uiso 1 1 calc R U . . .
H10B H 0.877115 0.531615 0.832917 0.025 Uiso 1 1 calc R U . . .
C107 C 0.6185(5) 0.5181(3) 0.8237(3) 0.0206(16) Uani 1 1 d . . . . .
H10C H 0.601519 0.548392 0.848764 0.025 Uiso 1 1 calc R U . . .
H10D H 0.617034 0.535275 0.788999 0.025 Uiso 1 1 calc R U . . .
C108 C 0.5331(5) 0.4738(3) 0.8265(3) 0.0186(16) Uani 1 1 d . . . . .
C109 C 0.4679(5) 0.4633(3) 0.7845(3) 0.0214(16) Uani 1 1 d . . . . .
H109 H 0.478692 0.483592 0.753350 0.026 Uiso 1 1 calc R U . . .
C110 C 0.3869(5) 0.4233(3) 0.7877(3) 0.0233(17) Uani 1 1 d . . . . .
Cl12 Cl 0.30622(14) 0.41057(9) 0.73365(7) 0.0293(5) Uani 1 1 d . . . . .
C111 C 0.3697(5) 0.3928(3) 0.8321(3) 0.0223(16) Uani 1 1 d . . . . .
H111 H 0.314219 0.365419 0.834146 0.027 Uiso 1 1 calc R U . . .
C112 C 0.4359(5) 0.4031(3) 0.8736(3) 0.0210(16) Uani 1 1 d . . . . .
Br12 Br 0.41509(6) 0.36169(4) 0.93501(3) 0.0313(2) Uani 1 1 d . . . . .
C113 C 0.5174(5) 0.4436(3) 0.8730(3) 0.0186(15) Uani 1 1 d . . . . .
C114 C 0.7575(6) 0.4495(3) 0.7989(3) 0.0226(16) Uani 1 1 d . . . . .
H11A H 0.835358 0.450566 0.792659 0.027 Uiso 1 1 calc R U . . .
H11B H 0.721604 0.455895 0.765502 0.027 Uiso 1 1 calc R U . . .
C115 C 0.7282(6) 0.3906(3) 0.8179(3) 0.0233(16) Uani 1 1 d . . . . .
H11C H 0.649671 0.386263 0.818158 0.028 Uiso 1 1 calc R U . . .
H11D H 0.758415 0.361625 0.794553 0.028 Uiso 1 1 calc R U . . .
C116 C 0.7356(6) 0.3283(3) 0.8941(3) 0.0274(17) Uani 1 1 d . . . . .
H11E H 0.762395 0.295823 0.873774 0.033 Uiso 1 1 calc R U . . .
H11F H 0.656763 0.326505 0.894846 0.033 Uiso 1 1 calc R U . . .
C117 C 0.7790(7) 0.3254(3) 0.9482(3) 0.033(2) Uani 1 1 d . . . . .
H11G H 0.755786 0.289539 0.964547 0.040 Uiso 1 1 calc R U . . .
H11H H 0.857941 0.325610 0.947097 0.040 Uiso 1 1 calc R U . . .
C118 C 0.7960(6) 0.3770(3) 1.0298(3) 0.0304(19) Uani 1 1 d . . . . .
H11I H 0.815143 0.338425 1.041794 0.036 Uiso 1 1 calc R U . . .
H11J H 0.747214 0.394161 1.055347 0.036 Uiso 1 1 calc R U . . .
C119 C 0.8969(6) 0.4133(3) 1.0249(3) 0.0308(19) Uani 1 1 d . . . . .
H11K H 0.935639 0.413925 1.058030 0.037 Uiso 1 1 calc R U . . .
H11L H 0.944723 0.396907 0.998442 0.037 Uiso 1 1 calc R U . . .
C120 C 0.9573(5) 0.5117(4) 1.0070(3) 0.0280(19) Uani 1 1 d . . . . .
H12A H 0.991490 0.514144 1.041190 0.034 Uiso 1 1 calc R U . . .
H12B H 0.928800 0.549743 0.998569 0.034 Uiso 1 1 calc R U . . .
C121 C 1.0422(6) 0.4965(3) 0.9675(3) 0.0239(18) Uani 1 1 d . . . . .
C122 C 1.1464(6) 0.5122(3) 0.9794(3) 0.0248(18) Uani 1 1 d . . . . .
H122 H 1.162644 0.527384 1.012257 0.030 Uiso 1 1 calc R U . . .
C123 C 1.2274(6) 0.5055(3) 0.9426(4) 0.033(2) Uani 1 1 d . . . . .
Cl13 Cl 1.35642(16) 0.52851(10) 0.95478(12) 0.0532(8) Uani 1 1 d . . . . .
C124 C 1.2054(6) 0.4815(3) 0.8953(4) 0.031(2) Uani 1 1 d . . . . .
H124 H 1.260385 0.476221 0.870630 0.037 Uiso 1 1 calc R U . . .
C125 C 1.1016(5) 0.4654(3) 0.8847(3) 0.0229(17) Uani 1 1 d . . . . .
Br13 Br 1.07216(6) 0.43441(4) 0.81901(3) 0.0305(2) Uani 1 1 d . . . . .
C126 C 1.0175(6) 0.4725(3) 0.9191(3) 0.0230(17) Uani 1 1 d . . . . .
Y2 Y 0.23702(5) 0.73133(3) 0.83579(3) 0.01480(14) Uani 1 1 d . . . . .
N21 N 0.4094(4) 0.7894(2) 0.8346(2) 0.0146(12) Uani 1 1 d . . . . .
N22 N 0.3948(4) 0.6659(2) 0.8355(2) 0.0193(13) Uani 1 1 d . . . . .
H22M H 0.379943 0.656586 0.869813 0.023 Uiso 1 1 d R U . . .
N23 N 0.1850(4) 0.6326(2) 0.8062(2) 0.0179(13) Uani 1 1 d . . . . .
H23A H 0.174014 0.631739 0.769722 0.021 Uiso 1 1 d R U . . .
N24 N 0.0797(4) 0.6933(2) 0.8875(2) 0.0170(13) Uani 1 1 d . . . . .
H24a H 0.014614 0.708005 0.869736 0.020 Uiso 1 1 d R U . . .
O21 O 0.1771(4) 0.8167(2) 0.8542(2) 0.0224(12) Uani 1 1 d . . . . .
O22 O 0.2746(3) 0.7410(2) 0.75251(18) 0.0210(11) Uani 1 1 d . . . . .
O23 O 0.2935(3) 0.7187(2) 0.91638(18) 0.0187(11) Uani 1 1 d . . . . .
O2S O 0.0622(4) 0.7501(2) 0.79040(18) 0.0212(12) Uani 1 1 d . . . . .
H2S H 0.056628 0.788320 0.803599 0.025 Uiso 1 1 d R U . . .
C2S C 0.0370(6) 0.7518(4) 0.7371(3) 0.031(2) Uani 1 1 d . . . . .
H2S1 H 0.082045 0.780091 0.719975 0.046 Uiso 1 1 calc R U . . .
H2S2 H -0.038207 0.762152 0.732693 0.046 Uiso 1 1 calc R U . . .
H2S3 H 0.049722 0.714405 0.721787 0.046 Uiso 1 1 calc R U . . .
C200 C 0.2125(5) 0.8685(3) 0.8514(3) 0.0177(15) Uani 1 1 d . . . . .
C201 C 0.1437(6) 0.9141(3) 0.8385(3) 0.0230(17) Uani 1 1 d . . . . .
Cl21 Cl 0.33354(18) 1.05062(8) 0.83770(9) 0.0371(5) Uani 1 1 d . . . . .
C202 C 0.1795(6) 0.9695(3) 0.8354(3) 0.0244(17) Uani 1 1 d . . . . .
H202 H 0.131363 0.999344 0.827397 0.029 Uiso 1 1 calc R U . . .
C203 C 0.2851(7) 0.9808(3) 0.8439(3) 0.0273(18) Uani 1 1 d . . . . .
Br21 Br -0.00087(6) 0.89658(3) 0.82484(3) 0.0328(2) Uani 1 1 d . . . . .
C204 C 0.3565(6) 0.9375(3) 0.8561(3) 0.0223(17) Uani 1 1 d . . . . .
H204 H 0.429566 0.946188 0.861750 0.027 Uiso 1 1 calc R U . . .
C205 C 0.3213(6) 0.8816(3) 0.8600(3) 0.0204(16) Uani 1 1 d . . . . .
C206 C 0.3986(5) 0.8355(3) 0.8741(3) 0.0170(15) Uani 1 1 d . . . . .
H20A H 0.375529 0.818193 0.906926 0.020 Uiso 1 1 calc R U . . .
H20B H 0.469585 0.852776 0.879797 0.020 Uiso 1 1 calc R U . . .
C207 C 0.4352(6) 0.8162(3) 0.7840(3) 0.0178(16) Uani 1 1 d . . . . .
H20C H 0.376414 0.842266 0.774562 0.021 Uiso 1 1 calc R U . . .
H20D H 0.500640 0.839266 0.787959 0.021 Uiso 1 1 calc R U . . .
C208 C 0.4515(5) 0.7755(3) 0.7413(3) 0.0180(15) Uani 1 1 d . . . . .
C209 C 0.5486(5) 0.7713(3) 0.7163(3) 0.0207(16) Uani 1 1 d . . . . .
H209 H 0.606336 0.794845 0.726537 0.025 Uiso 1 1 calc R U . . .
C210 C 0.5621(6) 0.7335(3) 0.6767(3) 0.0267(17) Uani 1 1 d . . . . .
Cl22 Cl 0.68758(15) 0.72793(10) 0.64679(8) 0.0367(5) Uani 1 1 d . . . . .
C211 C 0.4806(6) 0.6983(3) 0.6606(3) 0.0288(18) Uani 1 1 d . . . . .
H211 H 0.490675 0.672118 0.633323 0.035 Uiso 1 1 calc R U . . .
C212 C 0.3836(6) 0.7026(3) 0.6857(3) 0.0254(18) Uani 1 1 d . . . . .
Br22 Br 0.26934(7) 0.65382(4) 0.66600(3) 0.0363(2) Uani 1 1 d . . . . .
C213 C 0.3648(5) 0.7402(3) 0.7271(3) 0.0186(16) Uani 1 1 d . . . . .
C214 C 0.5000(5) 0.7525(3) 0.8519(3) 0.0175(15) Uani 1 1 d . . . . .
H21A H 0.496917 0.748983 0.889802 0.021 Uiso 1 1 calc R U . . .
H21B H 0.567896 0.771557 0.843087 0.021 Uiso 1 1 calc R U . . .
C215 C 0.5009(5) 0.6932(3) 0.8287(3) 0.0207(16) Uani 1 1 d . . . . .
H21C H 0.518189 0.695543 0.791654 0.025 Uiso 1 1 calc R U . . .
H21D H 0.556417 0.669946 0.845720 0.025 Uiso 1 1 calc R U . . .
C216 C 0.3802(5) 0.6152(3) 0.8039(3) 0.0226(17) Uani 1 1 d . . . . .
H21E H 0.436450 0.586996 0.811785 0.027 Uiso 1 1 calc R U . . .
H21F H 0.385169 0.625219 0.767032 0.027 Uiso 1 1 calc R U . . .
C217 C 0.2705(5) 0.5904(3) 0.8158(3) 0.0261(17) Uani 1 1 d . . . . .
H21G H 0.258332 0.556589 0.793996 0.031 Uiso 1 1 calc R U . . .
H21H H 0.268111 0.578261 0.852179 0.031 Uiso 1 1 calc R U . . .
C218 C 0.0814(5) 0.6140(3) 0.8278(3) 0.0216(16) Uani 1 1 d . . . . .
H21I H 0.075164 0.572191 0.824911 0.026 Uiso 1 1 calc R U . . .
H21J H 0.022437 0.631265 0.807940 0.026 Uiso 1 1 calc R U . . .
C219 C 0.0721(6) 0.6312(3) 0.8838(3) 0.0220(16) Uani 1 1 d . . . . .
H21K H 0.002865 0.618246 0.897923 0.026 Uiso 1 1 calc R U . . .
H21L H 0.129912 0.613371 0.904070 0.026 Uiso 1 1 calc R U . . .
C220 C 0.0730(5) 0.7151(3) 0.9405(3) 0.0193(16) Uani 1 1 d . . . . .
H22A H 0.001787 0.706046 0.954749 0.023 Uiso 1 1 calc R U . . .
H22B H 0.080469 0.756934 0.939846 0.023 Uiso 1 1 calc R U . . .
C221 C 0.1579(5) 0.6903(3) 0.9752(3) 0.0166(15) Uani 1 1 d . . . . .
C222 C 0.1309(5) 0.6637(3) 1.0209(3) 0.0190(15) Uani 1 1 d . . . . .
H222 H 0.057997 0.660539 1.030473 0.023 Uiso 1 1 calc R U . . .
C223 C 0.2085(6) 0.6418(3) 1.0526(3) 0.0203(16) Uani 1 1 d . . . . .
Cl23 Cl 0.17444(15) 0.60689(10) 1.10940(8) 0.0326(5) Uani 1 1 d . . . . .
C224 C 0.3155(5) 0.6449(3) 1.0391(3) 0.0184(16) Uani 1 1 d . . . . .
H224 H 0.369298 0.629619 1.060848 0.022 Uiso 1 1 calc R U . . .
C225 C 0.3411(5) 0.6708(3) 0.9932(3) 0.0149(14) Uani 1 1 d . . . . .
Br23 Br 0.48774(5) 0.67193(3) 0.97380(3) 0.02160(16) Uani 1 1 d . . . . .
C226 C 0.2661(5) 0.6945(3) 0.9592(3) 0.0161(14) Uani 1 1 d . . . . .
C10 C 0.3304(11) 0.4695(6) 1.0803(7) 0.153(10) Uani 1 1 d . . . . .
H10E H 0.258285 0.472834 1.094506 0.230 Uiso 1 1 calc R U . . .
H10F H 0.329289 0.443781 1.050670 0.230 Uiso 1 1 calc R U . . .
H10G H 0.355566 0.506964 1.069384 0.230 Uiso 1 1 calc R U . . .
C11 C 0.4033(8) 0.4465(4) 1.1202(4) 0.046(3) Uani 1 1 d . . . . .
C12 C 0.4854(9) 0.4090(4) 1.1060(4) 0.056(3) Uani 1 1 d . . . . .
H12 H 0.496013 0.398696 1.071048 0.068 Uiso 1 1 calc R U . . .
C13 C 0.5553(8) 0.3858(4) 1.1474(6) 0.064(4) Uani 1 1 d . . . . .
H13 H 0.613192 0.360732 1.141078 0.077 Uiso 1 1 calc R U . . .
C14 C 0.5262(9) 0.4050(5) 1.1973(5) 0.057(3) Uani 1 1 d . . . . .
H14 H 0.563853 0.391242 1.226460 0.069 Uiso 1 1 calc R U . . .
C15 C 0.4457(10) 0.4426(5) 1.2038(6) 0.069(4) Uani 1 1 d . . . . .
H15 H 0.430796 0.455057 1.237804 0.083 Uiso 1 1 calc R U . . .
C16 C 0.3889(11) 0.4622(6) 1.1678(5) 0.078(4) Uani 1 1 d . . . . .
H16 H 0.334578 0.489041 1.175568 0.093 Uiso 1 1 calc R U . . .
C20 C 1.1660(7) 0.3419(4) 1.0197(4) 0.051(3) Uani 1 1 d . . . . .
H20E H 1.238912 0.327539 1.023650 0.077 Uiso 1 1 calc R U . . .
H20F H 1.128616 0.339304 1.052726 0.077 Uiso 1 1 calc R U . . .
H20G H 1.168323 0.381636 1.008579 0.077 Uiso 1 1 calc R U . . .
C21 C 1.1097(7) 0.3081(4) 0.9814(4) 0.043(2) Uani 1 1 d . . . . .
C22 C 1.1135(7) 0.3238(4) 0.9312(4) 0.038(2) Uani 1 1 d . . . . .
H22 H 1.154080 0.356018 0.921250 0.046 Uiso 1 1 calc R U . . .
C23 C 1.0555(7) 0.2913(4) 0.8923(4) 0.044(2) Uani 1 1 d . . . . .
H23 H 1.057640 0.302684 0.857262 0.053 Uiso 1 1 calc R U . . .
C24 C 1.0000(8) 0.2463(4) 0.9061(4) 0.053(3) Uani 1 1 d . . . . .
H24 H 0.963340 0.224516 0.880895 0.064 Uiso 1 1 calc R U . . .
C25 C 0.9954(9) 0.2303(5) 0.9588(4) 0.055(3) Uani 1 1 d . . . . .
H25 H 0.956313 0.197536 0.968664 0.066 Uiso 1 1 calc R U . . .
C26 C 1.0457(7) 0.2612(4) 0.9946(4) 0.042(2) Uani 1 1 d . . . . .
H26 H 1.038045 0.251174 1.029812 0.050 Uiso 1 1 calc R U . . .
H1S H 0.586(6) 0.477(4) 0.988(3) 0.02(3) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Y1 O11 2.165(5) . ?
Y1 O13 2.205(5) . ?
Y1 O12 2.245(5) . ?
Y1 O1S 2.501(6) . ?
Y1 N12 2.522(6) . ?
Y1 N14 2.544(6) . ?
Y1 N13 2.544(6) . ?
Y1 N11 2.597(6) . ?
N11 C106 1.490(9) . ?
N11 C114 1.492(8) . ?
N11 C107 1.498(8) . ?
N12 C116 1.478(9) . ?
N12 C115 1.479(9) . ?
N12 H12M 0.9144 . ?
N13 C117 1.456(9) . ?
N13 C118 1.501(9) . ?
N13 H13A 1.0461 . ?
N14 C119 1.465(10) . ?
N14 C120 1.492(9) . ?
N14 H14A 0.7872 . ?
O11 C100 1.302(8) . ?
O12 C113 1.299(8) . ?
O13 C126 1.311(9) . ?
O1S C1S 1.436(9) . ?
O1S H1S 0.67(8) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C100 C105 1.420(10) . ?
C100 C101 1.423(10) . ?
C101 C102 1.382(10) . ?
C101 Br11 1.892(7) . ?
C102 C103 1.372(11) . ?
C102 H102 0.9500 . ?
C103 C104 1.401(10) . ?
C103 Cl11 1.743(8) . ?
C104 C105 1.383(9) . ?
C104 H104 0.9500 . ?
C105 C106 1.506(10) . ?
C106 H10A 0.9900 . ?
C106 H10B 0.9900 . ?
C107 C108 1.496(10) . ?
C107 H10C 0.9900 . ?
C107 H10D 0.9900 . ?
C108 C109 1.388(10) . ?
C108 C113 1.416(10) . ?
C109 C110 1.387(10) . ?
C109 H109 0.9500 . ?
C110 C111 1.378(11) . ?
C110 Cl12 1.758(7) . ?
C111 C112 1.384(10) . ?
C111 H111 0.9500 . ?
C112 C113 1.396(10) . ?
C112 Br12 1.890(8) . ?
C114 C115 1.517(10) . ?
C114 H11A 0.9900 . ?
C114 H11B 0.9900 . ?
C115 H11C 0.9900 . ?
C115 H11D 0.9900 . ?
C116 C117 1.508(11) . ?
C116 H11E 0.9900 . ?
C116 H11F 0.9900 . ?
C117 H11G 0.9900 . ?
C117 H11H 0.9900 . ?
C118 C119 1.532(11) . ?
C118 H11I 0.9900 . ?
C118 H11J 0.9900 . ?
C119 H11K 0.9900 . ?
C119 H11L 0.9900 . ?
C120 C121 1.520(10) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C121 C122 1.392(10) . ?
C121 C126 1.416(10) . ?
C122 C123 1.403(11) . ?
C122 H122 0.9500 . ?
C123 C124 1.382(12) . ?
C123 Cl13 1.736(8) . ?
C124 C125 1.384(10) . ?
C124 H124 0.9500 . ?
C125 C126 1.392(10) . ?
C125 Br13 1.895(8) . ?
Y2 O21 2.201(5) . ?
Y2 O22 2.229(5) . ?
Y2 O23 2.233(5) . ?
Y2 N22 2.508(5) . ?
Y2 O2S 2.529(5) . ?
Y2 N23 2.535(6) . ?
Y2 N24 2.550(5) . ?
Y2 N21 2.558(5) . ?
N21 C207 1.495(8) . ?
N21 C214 1.500(8) . ?
N21 C206 1.501(9) . ?
N22 C216 1.461(9) . ?
N22 C215 1.488(8) . ?
N22 H22M 0.9365 . ?
N23 C218 1.482(8) . ?
N23 C217 1.482(9) . ?
N23 H23A 0.9598 . ?
N24 C219 1.468(9) . ?
N24 C220 1.473(9) . ?
N24 H24a 1.0000 . ?
O21 C200 1.301(8) . ?
O22 C213 1.310(8) . ?
O23 C226 1.298(8) . ?
O2S C2S 1.423(9) . ?
O2S H2S 0.9660 . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
C200 C201 1.417(9) . ?
C200 C205 1.417(10) . ?
C201 C202 1.382(10) . ?
C201 Br21 1.893(7) . ?
Cl21 C203 1.760(8) . ?
C202 C203 1.369(11) . ?
C202 H202 0.9500 . ?
C203 C204 1.394(10) . ?
C204 C205 1.394(10) . ?
C204 H204 0.9500 . ?
C205 C206 1.500(9) . ?
C206 H20A 0.9900 . ?
C206 H20B 0.9900 . ?
C207 C208 1.481(9) . ?
C207 H20C 0.9900 . ?
C207 H20D 0.9900 . ?
C208 C209 1.385(9) . ?
C208 C213 1.418(10) . ?
C209 C210 1.373(10) . ?
C209 H209 0.9500 . ?
C210 C211 1.379(10) . ?
C210 Cl22 1.760(7) . ?
C211 C212 1.384(10) . ?
C211 H211 0.9500 . ?
C212 C213 1.413(10) . ?
C212 Br22 1.906(7) . ?
C214 C215 1.521(9) . ?
C214 H21A 0.9900 . ?
C214 H21B 0.9900 . ?
C215 H21C 0.9900 . ?
C215 H21D 0.9900 . ?
C216 C217 1.525(10) . ?
C216 H21E 0.9900 . ?
C216 H21F 0.9900 . ?
C217 H21G 0.9900 . ?
C217 H21H 0.9900 . ?
C218 C219 1.517(10) . ?
C218 H21I 0.9900 . ?
C218 H21J 0.9900 . ?
C219 H21K 0.9900 . ?
C219 H21L 0.9900 . ?
C220 C221 1.514(9) . ?
C220 H22A 0.9900 . ?
C220 H22B 0.9900 . ?
C221 C222 1.386(10) . ?
C221 C226 1.422(9) . ?
C222 C223 1.375(9) . ?
C222 H222 0.9500 . ?
C223 C224 1.388(9) . ?
C223 Cl23 1.744(7) . ?
C224 C225 1.381(9) . ?
C224 H224 0.9500 . ?
C225 C226 1.405(9) . ?
C225 Br23 1.906(6) . ?
C10 C11 1.486(16) . ?
C10 H10E 0.9800 . ?
C10 H10F 0.9800 . ?
C10 H10G 0.9800 . ?
C11 C16 1.305(15) . ?
C11 C12 1.406(14) . ?
C12 C13 1.492(16) . ?
C12 H12 0.9500 . ?
C13 C14 1.422(15) . ?
C13 H13 0.9500 . ?
C14 C15 1.354(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.264(16) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C20 C21 1.459(13) . ?
C20 H20E 0.9800 . ?
C20 H20F 0.9800 . ?
C20 H20G 0.9800 . ?
C21 C22 1.358(13) . ?
C21 C26 1.409(12) . ?
C22 C23 1.461(13) . ?
C22 H22 0.9500 . ?
C23 C24 1.319(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.423(14) . ?
C24 H24 0.9500 . ?
C25 C26 1.340(13) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?

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
O11 Y1 O13 90.71(19) . . ?
O11 Y1 O12 104.50(18) . . ?
O13 Y1 O12 149.15(18) . . ?
O11 Y1 O1S 83.94(18) . . ?
O13 Y1 O1S 144.9(2) . . ?
O12 Y1 O1S 64.70(19) . . ?
O11 Y1 N12 142.36(19) . . ?
O13 Y1 N12 70.5(2) . . ?
O12 Y1 N12 81.56(19) . . ?
O1S Y1 N12 129.9(2) . . ?
O11 Y1 N14 82.94(19) . . ?
O13 Y1 N14 71.97(19) . . ?
O12 Y1 N14 135.63(19) . . ?
O1S Y1 N14 72.96(19) . . ?
N12 Y1 N14 118.94(19) . . ?
O11 Y1 N13 148.16(19) . . ?
O13 Y1 N13 95.5(2) . . ?
O12 Y1 N13 85.59(19) . . ?
O1S Y1 N13 73.10(19) . . ?
N12 Y1 N13 68.24(19) . . ?
N14 Y1 N13 69.6(2) . . ?
O11 Y1 N11 76.37(17) . . ?
O13 Y1 N11 82.92(18) . . ?
O12 Y1 N11 75.08(18) . . ?
O1S Y1 N11 128.65(18) . . ?
N12 Y1 N11 69.34(18) . . ?
N14 Y1 N11 147.13(19) . . ?
N13 Y1 N11 135.36(19) . . ?
C106 N11 C114 107.1(5) . . ?
C106 N11 C107 107.9(5) . . ?
C114 N11 C107 110.9(5) . . ?
C106 N11 Y1 108.6(4) . . ?
C114 N11 Y1 110.6(4) . . ?
C107 N11 Y1 111.6(4) . . ?
C116 N12 C115 113.2(6) . . ?
C116 N12 Y1 113.4(4) . . ?
C115 N12 Y1 115.1(4) . . ?
C116 N12 H12M 94.7 . . ?
C115 N12 H12M 111.3 . . ?
Y1 N12 H12M 107.2 . . ?
C117 N13 C118 112.3(6) . . ?
C117 N13 Y1 112.4(4) . . ?
C118 N13 Y1 111.9(4) . . ?
C117 N13 H13A 110.7 . . ?
C118 N13 H13A 96.2 . . ?
Y1 N13 H13A 112.4 . . ?
C119 N14 C120 114.2(6) . . ?
C119 N14 Y1 108.9(5) . . ?
C120 N14 Y1 114.1(4) . . ?
C119 N14 H14A 118.5 . . ?
C120 N14 H14A 95.2 . . ?
Y1 N14 H14A 105.3 . . ?
C100 O11 Y1 143.6(5) . . ?
C113 O12 Y1 139.0(4) . . ?
C126 O13 Y1 142.2(5) . . ?
C1S O1S Y1 129.6(5) . . ?
C1S O1S H1S 110(7) . . ?
Y1 O1S H1S 91(8) . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
O11 C100 C105 122.4(7) . . ?
O11 C100 C101 121.7(7) . . ?
C105 C100 C101 115.9(7) . . ?
C102 C101 C100 123.2(7) . . ?
C102 C101 Br11 119.0(6) . . ?
C100 C101 Br11 117.7(5) . . ?
C103 C102 C101 119.0(7) . . ?
C103 C102 H102 120.5 . . ?
C101 C102 H102 120.5 . . ?
C102 C103 C104 120.2(7) . . ?
C102 C103 Cl11 119.8(6) . . ?
C104 C103 Cl11 120.0(6) . . ?
C105 C104 C103 121.0(7) . . ?
C105 C104 H104 119.5 . . ?
C103 C104 H104 119.5 . . ?
C104 C105 C100 120.6(7) . . ?
C104 C105 C106 119.4(6) . . ?
C100 C105 C106 119.7(6) . . ?
N11 C106 C105 117.9(6) . . ?
N11 C106 H10A 107.8 . . ?
C105 C106 H10A 107.8 . . ?
N11 C106 H10B 107.8 . . ?
C105 C106 H10B 107.8 . . ?
H10A C106 H10B 107.2 . . ?
C108 C107 N11 115.1(6) . . ?
C108 C107 H10C 108.5 . . ?
N11 C107 H10C 108.5 . . ?
C108 C107 H10D 108.5 . . ?
N11 C107 H10D 108.5 . . ?
H10C C107 H10D 107.5 . . ?
C109 C108 C113 120.0(7) . . ?
C109 C108 C107 120.5(7) . . ?
C113 C108 C107 119.5(6) . . ?
C110 C109 C108 120.3(7) . . ?
C110 C109 H109 119.9 . . ?
C108 C109 H109 119.9 . . ?
C111 C110 C109 121.3(7) . . ?
C111 C110 Cl12 119.4(6) . . ?
C109 C110 Cl12 119.2(6) . . ?
C110 C111 C112 117.9(7) . . ?
C110 C111 H111 121.0 . . ?
C112 C111 H111 121.0 . . ?
C111 C112 C113 123.3(7) . . ?
C111 C112 Br12 119.0(6) . . ?
C113 C112 Br12 117.7(5) . . ?
O12 C113 C112 122.5(7) . . ?
O12 C113 C108 120.4(6) . . ?
C112 C113 C108 117.1(6) . . ?
N11 C114 C115 115.4(6) . . ?
N11 C114 H11A 108.4 . . ?
C115 C114 H11A 108.4 . . ?
N11 C114 H11B 108.4 . . ?
C115 C114 H11B 108.4 . . ?
H11A C114 H11B 107.5 . . ?
N12 C115 C114 109.7(6) . . ?
N12 C115 H11C 109.7 . . ?
C114 C115 H11C 109.7 . . ?
N12 C115 H11D 109.7 . . ?
C114 C115 H11D 109.7 . . ?
H11C C115 H11D 108.2 . . ?
N12 C116 C117 108.7(6) . . ?
N12 C116 H11E 109.9 . . ?
C117 C116 H11E 109.9 . . ?
N12 C116 H11F 109.9 . . ?
C117 C116 H11F 109.9 . . ?
H11E C116 H11F 108.3 . . ?
N13 C117 C116 110.7(6) . . ?
N13 C117 H11G 109.5 . . ?
C116 C117 H11G 109.5 . . ?
N13 C117 H11H 109.5 . . ?
C116 C117 H11H 109.5 . . ?
H11G C117 H11H 108.1 . . ?
N13 C118 C119 109.5(6) . . ?
N13 C118 H11I 109.8 . . ?
C119 C118 H11I 109.8 . . ?
N13 C118 H11J 109.8 . . ?
C119 C118 H11J 109.8 . . ?
H11I C118 H11J 108.2 . . ?
N14 C119 C118 108.9(6) . . ?
N14 C119 H11K 109.9 . . ?
C118 C119 H11K 109.9 . . ?
N14 C119 H11L 109.9 . . ?
C118 C119 H11L 109.9 . . ?
H11K C119 H11L 108.3 . . ?
N14 C120 C121 115.1(7) . . ?
N14 C120 H12A 108.5 . . ?
C121 C120 H12A 108.5 . . ?
N14 C120 H12B 108.5 . . ?
C121 C120 H12B 108.5 . . ?
H12A C120 H12B 107.5 . . ?
C122 C121 C126 120.5(7) . . ?
C122 C121 C120 116.5(7) . . ?
C126 C121 C120 122.7(6) . . ?
C121 C122 C123 119.9(8) . . ?
C121 C122 H122 120.0 . . ?
C123 C122 H122 120.0 . . ?
C124 C123 C122 120.6(7) . . ?
C124 C123 Cl13 118.4(6) . . ?
C122 C123 Cl13 121.0(7) . . ?
C123 C124 C125 118.5(7) . . ?
C123 C124 H124 120.8 . . ?
C125 C124 H124 120.8 . . ?
C124 C125 C126 123.5(7) . . ?
C124 C125 Br13 117.9(6) . . ?
C126 C125 Br13 118.5(5) . . ?
O13 C126 C125 120.5(7) . . ?
O13 C126 C121 122.5(7) . . ?
C125 C126 C121 117.0(7) . . ?
O21 Y2 O22 100.93(19) . . ?
O21 Y2 O23 91.50(18) . . ?
O22 Y2 O23 149.24(16) . . ?
O21 Y2 N22 146.29(18) . . ?
O22 Y2 N22 83.92(19) . . ?
O23 Y2 N22 70.72(18) . . ?
O21 Y2 O2S 69.26(17) . . ?
O22 Y2 O2S 73.22(16) . . ?
O23 Y2 O2S 137.46(16) . . ?
N22 Y2 O2S 142.19(18) . . ?
O21 Y2 N23 144.81(17) . . ?
O22 Y2 N23 81.59(18) . . ?
O23 Y2 N23 104.11(18) . . ?
N22 Y2 N23 68.78(17) . . ?
O2S Y2 N23 78.23(17) . . ?
O21 Y2 N24 86.73(18) . . ?
O22 Y2 N24 135.41(18) . . ?
O23 Y2 N24 72.74(17) . . ?
N22 Y2 N24 113.28(19) . . ?
O2S Y2 N24 68.73(17) . . ?
N23 Y2 N24 68.80(18) . . ?
O21 Y2 N21 78.58(18) . . ?
O22 Y2 N21 75.79(17) . . ?
O23 Y2 N21 79.34(17) . . ?
N22 Y2 N21 70.26(17) . . ?
O2S Y2 N21 129.28(17) . . ?
N23 Y2 N21 134.76(17) . . ?
N24 Y2 N21 148.01(18) . . ?
C207 N21 C214 110.2(5) . . ?
C207 N21 C206 108.4(5) . . ?
C214 N21 C206 106.4(5) . . ?
C207 N21 Y2 114.8(4) . . ?
C214 N21 Y2 109.0(4) . . ?
C206 N21 Y2 107.6(4) . . ?
C216 N22 C215 113.4(5) . . ?
C216 N22 Y2 113.9(4) . . ?
C215 N22 Y2 116.1(4) . . ?
C216 N22 H22M 108.7 . . ?
C215 N22 H22M 113.1 . . ?
Y2 N22 H22M 89.1 . . ?
C218 N23 C217 111.9(6) . . ?
C218 N23 Y2 112.5(4) . . ?
C217 N23 Y2 112.2(4) . . ?
C218 N23 H23A 104.1 . . ?
C217 N23 H23A 104.8 . . ?
Y2 N23 H23A 110.9 . . ?
C219 N24 C220 113.9(6) . . ?
C219 N24 Y2 111.5(4) . . ?
C220 N24 Y2 114.5(4) . . ?
C219 N24 H24a 105.2 . . ?
C220 N24 H24a 105.3 . . ?
Y2 N24 H24a 105.4 . . ?
C200 O21 Y2 136.8(4) . . ?
C213 O22 Y2 132.1(4) . . ?
C226 O23 Y2 141.3(4) . . ?
C2S O2S Y2 130.7(4) . . ?
C2S O2S H2S 107.7 . . ?
Y2 O2S H2S 93.4 . . ?
O2S C2S H2S1 109.5 . . ?
O2S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
O2S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
O21 C200 C201 121.1(6) . . ?
O21 C200 C205 121.5(6) . . ?
C201 C200 C205 117.4(7) . . ?
C202 C201 C200 122.1(7) . . ?
C202 C201 Br21 120.4(5) . . ?
C200 C201 Br21 117.5(5) . . ?
C203 C202 C201 119.3(7) . . ?
C203 C202 H202 120.4 . . ?
C201 C202 H202 120.4 . . ?
C202 C203 C204 121.0(7) . . ?
C202 C203 Cl21 120.1(6) . . ?
C204 C203 Cl21 118.9(6) . . ?
C205 C204 C203 120.4(7) . . ?
C205 C204 H204 119.8 . . ?
C203 C204 H204 119.8 . . ?
C204 C205 C200 119.8(7) . . ?
C204 C205 C206 119.9(7) . . ?
C200 C205 C206 120.3(6) . . ?
C205 C206 N21 114.5(5) . . ?
C205 C206 H20A 108.6 . . ?
N21 C206 H20A 108.6 . . ?
C205 C206 H20B 108.6 . . ?
N21 C206 H20B 108.6 . . ?
H20A C206 H20B 107.6 . . ?
C208 C207 N21 114.5(6) . . ?
C208 C207 H20C 108.6 . . ?
N21 C207 H20C 108.6 . . ?
C208 C207 H20D 108.6 . . ?
N21 C207 H20D 108.6 . . ?
H20C C207 H20D 107.6 . . ?
C209 C208 C213 120.7(7) . . ?
C209 C208 C207 121.3(6) . . ?
C213 C208 C207 118.0(6) . . ?
C210 C209 C208 120.5(7) . . ?
C210 C209 H209 119.8 . . ?
C208 C209 H209 119.8 . . ?
C209 C210 C211 121.7(7) . . ?
C209 C210 Cl22 119.3(6) . . ?
C211 C210 Cl22 119.0(6) . . ?
C210 C211 C212 117.7(7) . . ?
C210 C211 H211 121.1 . . ?
C212 C211 H211 121.1 . . ?
C211 C212 C213 123.4(7) . . ?
C211 C212 Br22 119.3(6) . . ?
C213 C212 Br22 117.2(5) . . ?
O22 C213 C212 122.6(6) . . ?
O22 C213 C208 121.4(7) . . ?
C212 C213 C208 116.0(6) . . ?
N21 C214 C215 114.8(6) . . ?
N21 C214 H21A 108.6 . . ?
C215 C214 H21A 108.6 . . ?
N21 C214 H21B 108.6 . . ?
C215 C214 H21B 108.6 . . ?
H21A C214 H21B 107.6 . . ?
N22 C215 C214 110.1(5) . . ?
N22 C215 H21C 109.6 . . ?
C214 C215 H21C 109.6 . . ?
N22 C215 H21D 109.6 . . ?
C214 C215 H21D 109.6 . . ?
H21C C215 H21D 108.2 . . ?
N22 C216 C217 108.1(6) . . ?
N22 C216 H21E 110.1 . . ?
C217 C216 H21E 110.1 . . ?
N22 C216 H21F 110.1 . . ?
C217 C216 H21F 110.1 . . ?
H21E C216 H21F 108.4 . . ?
N23 C217 C216 111.2(6) . . ?
N23 C217 H21G 109.4 . . ?
C216 C217 H21G 109.4 . . ?
N23 C217 H21H 109.4 . . ?
C216 C217 H21H 109.4 . . ?
H21G C217 H21H 108.0 . . ?
N23 C218 C219 110.6(6) . . ?
N23 C218 H21I 109.5 . . ?
C219 C218 H21I 109.5 . . ?
N23 C218 H21J 109.5 . . ?
C219 C218 H21J 109.5 . . ?
H21I C218 H21J 108.1 . . ?
N24 C219 C218 108.9(6) . . ?
N24 C219 H21K 109.9 . . ?
C218 C219 H21K 109.9 . . ?
N24 C219 H21L 109.9 . . ?
C218 C219 H21L 109.9 . . ?
H21K C219 H21L 108.3 . . ?
N24 C220 C221 112.5(6) . . ?
N24 C220 H22A 109.1 . . ?
C221 C220 H22A 109.1 . . ?
N24 C220 H22B 109.1 . . ?
C221 C220 H22B 109.1 . . ?
H22A C220 H22B 107.8 . . ?
C222 C221 C226 121.0(6) . . ?
C222 C221 C220 121.0(6) . . ?
C226 C221 C220 118.0(6) . . ?
C223 C222 C221 120.7(6) . . ?
C223 C222 H222 119.7 . . ?
C221 C222 H222 119.7 . . ?
C222 C223 C224 120.9(7) . . ?
C222 C223 Cl23 120.7(6) . . ?
C224 C223 Cl23 118.3(5) . . ?
C225 C224 C223 117.8(6) . . ?
C225 C224 H224 121.1 . . ?
C223 C224 H224 121.1 . . ?
C224 C225 C226 124.3(6) . . ?
C224 C225 Br23 117.3(5) . . ?
C226 C225 Br23 118.3(5) . . ?
O23 C226 C225 122.5(6) . . ?
O23 C226 C221 122.3(6) . . ?
C225 C226 C221 115.3(6) . . ?
C11 C10 H10E 109.5 . . ?
C11 C10 H10F 109.5 . . ?
H10E C10 H10F 109.5 . . ?
C11 C10 H10G 109.5 . . ?
H10E C10 H10G 109.5 . . ?
H10F C10 H10G 109.5 . . ?
C16 C11 C12 122.1(12) . . ?
C16 C11 C10 118.3(14) . . ?
C12 C11 C10 119.7(13) . . ?
C11 C12 C13 118.0(10) . . ?
C11 C12 H12 121.0 . . ?
C13 C12 H12 121.0 . . ?
C14 C13 C12 113.1(9) . . ?
C14 C13 H13 123.5 . . ?
C12 C13 H13 123.5 . . ?
C15 C14 C13 120.9(11) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C14 124.5(15) . . ?
C16 C15 H15 117.7 . . ?
C14 C15 H15 117.7 . . ?
C15 C16 C11 121.3(16) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
C21 C20 H20E 109.5 . . ?
C21 C20 H20F 109.5 . . ?
H20E C20 H20F 109.5 . . ?
C21 C20 H20G 109.5 . . ?
H20E C20 H20G 109.5 . . ?
H20F C20 H20G 109.5 . . ?
C22 C21 C26 117.9(9) . . ?
C22 C21 C20 119.5(9) . . ?
C26 C21 C20 122.4(10) . . ?
C21 C22 C23 120.4(9) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 119.7(9) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 119.7(10) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 120.5(10) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C21 121.6(10) . . ?
C25 C26 H26 119.2 . . ?
C21 C26 H26 119.2 . . ?

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
Y1 O11 C100 C105 -9.2(12) . . . . ?
Y1 O11 C100 C101 172.0(5) . . . . ?
O11 C100 C101 C102 -178.7(6) . . . . ?
C105 C100 C101 C102 2.4(10) . . . . ?
O11 C100 C101 Br11 3.6(9) . . . . ?
C105 C100 C101 Br11 -175.3(5) . . . . ?
C100 C101 C102 C103 -0.3(10) . . . . ?
Br11 C101 C102 C103 177.4(5) . . . . ?
C101 C102 C103 C104 -0.9(10) . . . . ?
C101 C102 C103 Cl11 179.1(5) . . . . ?
C102 C103 C104 C105 -0.3(10) . . . . ?
Cl11 C103 C104 C105 179.7(5) . . . . ?
C103 C104 C105 C100 2.5(10) . . . . ?
C103 C104 C105 C106 -170.6(6) . . . . ?
O11 C100 C105 C104 177.6(6) . . . . ?
C101 C100 C105 C104 -3.5(9) . . . . ?
O11 C100 C105 C106 -9.2(10) . . . . ?
C101 C100 C105 C106 169.7(6) . . . . ?
C114 N11 C106 C105 172.4(6) . . . . ?
C107 N11 C106 C105 53.0(8) . . . . ?
Y1 N11 C106 C105 -68.1(6) . . . . ?
C104 C105 C106 N11 -131.7(6) . . . . ?
C100 C105 C106 N11 55.1(9) . . . . ?
C106 N11 C107 C108 172.8(6) . . . . ?
C114 N11 C107 C108 55.9(8) . . . . ?
Y1 N11 C107 C108 -68.0(7) . . . . ?
N11 C107 C108 C109 -122.1(7) . . . . ?
N11 C107 C108 C113 59.5(9) . . . . ?
C113 C108 C109 C110 0.1(10) . . . . ?
C107 C108 C109 C110 -178.2(6) . . . . ?
C108 C109 C110 C111 -0.7(11) . . . . ?
C108 C109 C110 Cl12 -179.5(5) . . . . ?
C109 C110 C111 C112 0.0(10) . . . . ?
Cl12 C110 C111 C112 178.9(5) . . . . ?
C110 C111 C112 C113 1.2(11) . . . . ?
C110 C111 C112 Br12 -179.7(5) . . . . ?
Y1 O12 C113 C112 136.3(6) . . . . ?
Y1 O12 C113 C108 -42.0(10) . . . . ?
C111 C112 C113 O12 179.9(6) . . . . ?
Br12 C112 C113 O12 0.8(9) . . . . ?
C111 C112 C113 C108 -1.7(10) . . . . ?
Br12 C112 C113 C108 179.2(5) . . . . ?
C109 C108 C113 O12 179.4(6) . . . . ?
C107 C108 C113 O12 -2.2(10) . . . . ?
C109 C108 C113 C112 1.0(10) . . . . ?
C107 C108 C113 C112 179.4(6) . . . . ?
C106 N11 C114 C115 153.7(6) . . . . ?
C107 N11 C114 C115 -88.9(7) . . . . ?
Y1 N11 C114 C115 35.5(7) . . . . ?
C116 N12 C115 C114 173.7(6) . . . . ?
Y1 N12 C115 C114 41.1(7) . . . . ?
N11 C114 C115 N12 -51.8(8) . . . . ?
C115 N12 C116 C117 -177.4(6) . . . . ?
Y1 N12 C116 C117 -44.0(7) . . . . ?
C118 N13 C117 C116 -171.2(6) . . . . ?
Y1 N13 C117 C116 -44.0(8) . . . . ?
N12 C116 C117 N13 58.9(8) . . . . ?
C117 N13 C118 C119 89.7(8) . . . . ?
Y1 N13 C118 C119 -37.8(7) . . . . ?
C120 N14 C119 C118 176.8(6) . . . . ?
Y1 N14 C119 C118 -54.3(7) . . . . ?
N13 C118 C119 N14 63.0(8) . . . . ?
C119 N14 C120 C121 61.0(9) . . . . ?
Y1 N14 C120 C121 -65.2(7) . . . . ?
N14 C120 C121 C122 -147.9(7) . . . . ?
N14 C120 C121 C126 37.8(10) . . . . ?
C126 C121 C122 C123 1.5(11) . . . . ?
C120 C121 C122 C123 -172.9(7) . . . . ?
C121 C122 C123 C124 -2.3(12) . . . . ?
C121 C122 C123 Cl13 176.1(6) . . . . ?
C122 C123 C124 C125 1.3(11) . . . . ?
Cl13 C123 C124 C125 -177.2(6) . . . . ?
C123 C124 C125 C126 0.5(12) . . . . ?
C123 C124 C125 Br13 178.4(6) . . . . ?
Y1 O13 C126 C125 -164.9(6) . . . . ?
Y1 O13 C126 C121 15.7(12) . . . . ?
C124 C125 C126 O13 179.3(7) . . . . ?
Br13 C125 C126 O13 1.4(10) . . . . ?
C124 C125 C126 C121 -1.3(11) . . . . ?
Br13 C125 C126 C121 -179.2(5) . . . . ?
C122 C121 C126 O13 179.7(7) . . . . ?
C120 C121 C126 O13 -6.3(12) . . . . ?
C122 C121 C126 C125 0.2(11) . . . . ?
C120 C121 C126 C125 174.3(7) . . . . ?
Y2 O21 C200 C201 143.7(6) . . . . ?
Y2 O21 C200 C205 -35.1(11) . . . . ?
O21 C200 C201 C202 179.9(7) . . . . ?
C205 C200 C201 C202 -1.3(11) . . . . ?
O21 C200 C201 Br21 -0.8(10) . . . . ?
C205 C200 C201 Br21 178.1(5) . . . . ?
C200 C201 C202 C203 1.3(12) . . . . ?
Br21 C201 C202 C203 -178.0(6) . . . . ?
C201 C202 C203 C204 -0.5(12) . . . . ?
C201 C202 C203 Cl21 177.5(6) . . . . ?
C202 C203 C204 C205 -0.3(12) . . . . ?
Cl21 C203 C204 C205 -178.4(6) . . . . ?
C203 C204 C205 C200 0.3(11) . . . . ?
C203 C204 C205 C206 -178.9(7) . . . . ?
O21 C200 C205 C204 179.3(7) . . . . ?
C201 C200 C205 C204 0.4(10) . . . . ?
O21 C200 C205 C206 -1.5(10) . . . . ?
C201 C200 C205 C206 179.7(6) . . . . ?
C204 C205 C206 N21 -120.4(7) . . . . ?
C200 C205 C206 N21 60.4(9) . . . . ?
C207 N21 C206 C205 53.6(7) . . . . ?
C214 N21 C206 C205 172.2(6) . . . . ?
Y2 N21 C206 C205 -71.1(6) . . . . ?
C214 N21 C207 C208 62.1(7) . . . . ?
C206 N21 C207 C208 178.2(5) . . . . ?
Y2 N21 C207 C208 -61.4(6) . . . . ?
N21 C207 C208 C209 -117.5(7) . . . . ?
N21 C207 C208 C213 61.9(8) . . . . ?
C213 C208 C209 C210 0.9(11) . . . . ?
C207 C208 C209 C210 -179.7(7) . . . . ?
C208 C209 C210 C211 -0.3(12) . . . . ?
C208 C209 C210 Cl22 -178.3(6) . . . . ?
C209 C210 C211 C212 0.3(12) . . . . ?
Cl22 C210 C211 C212 178.3(6) . . . . ?
C210 C211 C212 C213 -1.0(13) . . . . ?
C210 C211 C212 Br22 -178.7(6) . . . . ?
Y2 O22 C213 C212 124.0(7) . . . . ?
Y2 O22 C213 C208 -53.0(9) . . . . ?
C211 C212 C213 O22 -175.6(7) . . . . ?
Br22 C212 C213 O22 2.1(10) . . . . ?
C211 C212 C213 C208 1.6(12) . . . . ?
Br22 C212 C213 C208 179.3(5) . . . . ?
C209 C208 C213 O22 175.7(7) . . . . ?
C207 C208 C213 O22 -3.7(10) . . . . ?
C209 C208 C213 C212 -1.5(10) . . . . ?
C207 C208 C213 C212 179.1(6) . . . . ?
C207 N21 C214 C215 -82.7(7) . . . . ?
C206 N21 C214 C215 159.9(6) . . . . ?
Y2 N21 C214 C215 44.1(6) . . . . ?
C216 N22 C215 C214 165.9(6) . . . . ?
Y2 N22 C215 C214 31.2(7) . . . . ?
N21 C214 C215 N22 -51.3(8) . . . . ?
C215 N22 C216 C217 178.2(6) . . . . ?
Y2 N22 C216 C217 -46.1(7) . . . . ?
C218 N23 C217 C216 -167.8(6) . . . . ?
Y2 N23 C217 C216 -40.3(7) . . . . ?
N22 C216 C217 N23 57.5(8) . . . . ?
C217 N23 C218 C219 86.3(7) . . . . ?
Y2 N23 C218 C219 -41.1(7) . . . . ?
C220 N24 C219 C218 -179.3(5) . . . . ?
Y2 N24 C219 C218 -47.9(6) . . . . ?
N23 C218 C219 N24 60.1(7) . . . . ?
C219 N24 C220 C221 57.4(8) . . . . ?
Y2 N24 C220 C221 -72.5(6) . . . . ?
N24 C220 C221 C222 -125.6(7) . . . . ?
N24 C220 C221 C226 53.6(9) . . . . ?
C226 C221 C222 C223 1.6(11) . . . . ?
C220 C221 C222 C223 -179.3(7) . . . . ?
C221 C222 C223 C224 -1.2(11) . . . . ?
C221 C222 C223 Cl23 -178.5(6) . . . . ?
C222 C223 C224 C225 0.3(11) . . . . ?
Cl23 C223 C224 C225 177.7(5) . . . . ?
C223 C224 C225 C226 0.3(11) . . . . ?
C223 C224 C225 Br23 -177.5(6) . . . . ?
Y2 O23 C226 C225 145.8(6) . . . . ?
Y2 O23 C226 C221 -34.5(11) . . . . ?
C224 C225 C226 O23 179.8(6) . . . . ?
Br23 C225 C226 O23 -2.5(9) . . . . ?
C224 C225 C226 C221 0.1(10) . . . . ?
Br23 C225 C226 C221 177.8(5) . . . . ?
C222 C221 C226 O23 179.3(6) . . . . ?
C220 C221 C226 O23 0.1(10) . . . . ?
C222 C221 C226 C225 -1.0(10) . . . . ?
C220 C221 C226 C225 179.8(6) . . . . ?
C16 C11 C12 C13 1.7(14) . . . . ?
C10 C11 C12 C13 -178.6(9) . . . . ?
C11 C12 C13 C14 1.1(12) . . . . ?
C12 C13 C14 C15 -2.8(13) . . . . ?
C13 C14 C15 C16 2.0(16) . . . . ?
C14 C15 C16 C11 1.1(18) . . . . ?
C12 C11 C16 C15 -3.0(17) . . . . ?
C10 C11 C16 C15 177.4(11) . . . . ?
C26 C21 C22 C23 -2.1(12) . . . . ?
C20 C21 C22 C23 -178.4(8) . . . . ?
C21 C22 C23 C24 -0.7(13) . . . . ?
C22 C23 C24 C25 1.3(14) . . . . ?
C23 C24 C25 C26 0.9(15) . . . . ?
C24 C25 C26 C21 -3.8(15) . . . . ?
C22 C21 C26 C25 4.4(13) . . . . ?
C20 C21 C26 C25 -179.4(9) . . . . ?

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
N12 H12M O13 0.91 2.42 2.739(8) 100.8 . yes
C1S H1S3 Br23 0.98 2.99 3.929(8) 161.6 . yes
C106 H10B O13 0.99 2.66 3.325(9) 125.0 . yes
C114 H11A Br13 0.99 3.07 3.995(7) 156.0 . yes
C120 H12B O11 0.99 2.65 3.243(9) 118.8 . yes
N22 H22M O23 0.94 2.19 2.753(7) 118.0 . yes
N22 H22M Br23 0.94 3.05 3.783(6) 136.8 . yes
N23 H23A Br22 0.96 3.00 3.830(6) 146.1 . yes
N24 H24 O2S 1.00 2.37 2.867(7) 110.1 . yes
O2S H2S O21 0.97 2.11 2.701(7) 117.7 . yes
O2S H2S Br21 0.97 2.71 3.652(5) 165.8 . yes
C2S H2S2 Cl11 0.98 2.90 3.622(8) 130.9 1_455 yes
C206 H20B Cl23 0.99 2.75 3.740(7) 174.9 3_567 yes
C206 H20A Br11 0.99 2.82 3.683(7) 146.5 3_467 yes
C206 H20A O23 0.99 2.57 3.244(9) 125.1 . yes
C214 H21A Br23 0.99 2.84 3.698(7) 145.1 . yes
C214 H21B Cl11 0.99 2.92 3.803(7) 149.5 . yes
C216 H21F Br22 0.99 3.08 3.954(8) 148.3 . yes
C220 H22B Br23 0.99 3.03 3.633(7) 120.1 3_467 yes
O1S H1S O12 0.67(8) 2.06(8) 2.549(8) 130(9) . yes

_refine_diff_density_max         0.976
_refine_diff_density_min         -1.052
_refine_diff_density_rms         0.123



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1w
_database_code_depnum_ccdc_archive 'CCDC 2060330'
loop_
_audit_author_name
_audit_author_address
'Ana M. Garcia-Deibe'
;Universidade de Santiago de Compostela
Spain
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-10-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H29 Br3 Cl3 Dy N4 O4, 0.25(C H4 O)'
_chemical_formula_sum            'C27.25 H30 Br3 Cl3 Dy N4 O4.25'
_chemical_formula_weight         990.13

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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'

_cell_length_a                   21.7630(9)
_cell_length_b                   13.3167(5)
_cell_length_c                   23.8177(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.015(2)
_cell_angle_gamma                90
_cell_volume                     6893.1(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9901
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      23.395

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_F_000             3820
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.178
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.022
_exptl_absorpt_coefficient_mu    5.917
_shelx_estimated_absorpt_T_min   0.419
_shelx_estimated_absorpt_T_max   0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.523649
_exptl_absorpt_correction_T_max  0.646160
_exptl_absorpt_process_details   'TWINABS v.2012/1 (Bruker, 2012)'
_exptl_absorpt_special_details   
;
Single reflections that also occur in composites not omitted
Additional spherical absorption correction applied with mu*r =  0.3000
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III-14'
_diffrn_measurement_method       'omega and phi'
__diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30844
_diffrn_reflns_av_unetI/netI     0.1186
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.296
_diffrn_reflns_theta_max         25.405
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             30844
_reflns_number_gt                19085
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER APEX3'
_computing_cell_refinement       'BRUKER APEX3'
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT-2016/1 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'WinGX 2018.3 (Farrugia, 2012)'
_computing_publication_material  'WinGX 2018.3 (Farrugia, 2012)'
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0774P)²+82.3090P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         30844
_refine_ls_number_parameters     786
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1550
_refine_ls_R_factor_gt           0.0855
_refine_ls_wR_factor_ref         0.2138
_refine_ls_wR_factor_gt          0.1781
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.19384(3) 0.41615(5) 0.86024(3) 0.02808(18) Uani 1 1 d . . . . .
N11 N 0.1754(5) 0.3232(8) 0.9519(5) 0.027(3) Uani 1 1 d . . . . .
N12 N 0.2604(6) 0.2625(8) 0.8672(5) 0.031(3) Uani 1 1 d . . . . .
H12 H 0.288167 0.302037 0.883747 0.046 Uiso 1 1 d R U . D .
N13 N 0.2336(6) 0.3720(10) 0.7652(5) 0.039(3) Uani 1 1 d . . . . .
H13 H 0.205935 0.342532 0.731069 0.058 Uiso 1 1 d R U . E .
N14 N 0.2365(5) 0.5711(9) 0.8144(4) 0.031(3) Uani 1 1 d . . . . .
H14 H 0.210290 0.604680 0.794348 0.046 Uiso 1 1 d . U . . .
O11 O 0.1377(5) 0.5227(7) 0.9080(4) 0.039(3) Uani 1 1 d . . . . .
O12 O 0.1235(5) 0.3019(9) 0.8353(4) 0.047(3) Uani 1 1 d . . . . .
O13 O 0.2818(4) 0.4573(7) 0.9084(4) 0.029(2) Uani 1 1 d . . . . .
O1W O 0.1091(6) 0.5013(11) 0.7962(5) 0.070(4) Uani 1 1 d . . . A 1
H1WA H 0.129358 0.555082 0.778945 0.084 Uiso 1 1 d R U . A 1
H1WB H 0.064149 0.486078 0.783303 0.084 Uiso 1 1 d R U . A 1
C100 C 0.1137(6) 0.5336(10) 0.9563(6) 0.029(3) Uani 1 1 d . . . B 1
C101 C 0.0667(7) 0.6032(11) 0.9649(7) 0.041(4) Uani 1 1 d . . . B 1
C102 C 0.0430(7) 0.6199(13) 1.0162(8) 0.051(5) Uani 1 1 d . . . B 1
H102 H 0.013131 0.670750 1.020824 0.061 Uiso 1 1 calc R U . B 1
C103 C 0.0637(8) 0.5609(13) 1.0611(7) 0.045(4) Uani 1 1 d . . . B 1
C104 C 0.1068(7) 0.4880(12) 1.0545(6) 0.040(4) Uani 1 1 d . . . B 1
H104 H 0.119182 0.446752 1.085566 0.048 Uiso 1 1 calc R U . B 1
C105 C 0.1328(7) 0.4731(11) 1.0032(6) 0.035(4) Uani 1 1 d . . . B 1
C106 C 0.1847(7) 0.3969(10) 0.9995(6) 0.033(3) Uani 1 1 d . . . B 1
H10A H 0.223725 0.433468 0.994963 0.040 Uiso 1 1 calc R U . B 1
H10B H 0.188825 0.359213 1.035300 0.040 Uiso 1 1 calc R U . B 1
C107 C 0.1122(7) 0.2819(11) 0.9521(6) 0.033(3) Uani 1 1 d . . . C 1
H10C H 0.083042 0.338362 0.945868 0.040 Uiso 1 1 calc R U . C 1
H10D H 0.106146 0.255276 0.990222 0.040 Uiso 1 1 calc R U . C 1
C108 C 0.0944(7) 0.2013(11) 0.9108(7) 0.040(4) Uani 1 1 d . . . C 1
C109 C 0.0685(8) 0.1124(11) 0.9309(9) 0.051(5) Uani 1 1 d . . . C 1
H109 H 0.065532 0.100918 0.970071 0.062 Uiso 1 1 calc R U . C 1
C110 C 0.0476(10) 0.0419(14) 0.8913(11) 0.072(6) Uani 1 1 d . . . C 1
C111 C 0.0523(10) 0.0554(17) 0.8344(12) 0.084(8) Uani 1 1 d . . . C 1
H111 H 0.038193 0.005383 0.808313 0.100 Uiso 1 1 calc R U . C 1
C112 C 0.0782(9) 0.1431(17) 0.8162(8) 0.067(6) Uani 1 1 d . . . C 1
C113 C 0.1008(8) 0.2184(14) 0.8530(8) 0.052(5) Uani 1 1 d . . . C 1
C114 C 0.2224(7) 0.2427(11) 0.9613(7) 0.039(4) Uani 1 1 d . . . D 1
H11A H 0.206168 0.192152 0.987185 0.047 Uiso 1 1 calc R U . D 1
H11B H 0.259618 0.272692 0.980341 0.047 Uiso 1 1 calc R U . D 1
C115 C 0.2412(7) 0.1895(10) 0.9088(7) 0.041(4) Uani 1 1 d . . . D 1
H11C H 0.275562 0.142839 0.918426 0.049 Uiso 1 1 calc R U . D 1
H11D H 0.206142 0.149704 0.892672 0.049 Uiso 1 1 calc R U . D 1
C116 C 0.2728(8) 0.2200(12) 0.8121(7) 0.046(4) Uani 1 1 d . . . E 1
H11E H 0.236509 0.181529 0.797301 0.055 Uiso 1 1 calc R U . E 1
H11F H 0.308284 0.173634 0.815883 0.055 Uiso 1 1 calc R U . E 1
C117 C 0.2866(7) 0.3043(12) 0.7719(6) 0.040(4) Uani 1 1 d . . . E 1
H11G H 0.323064 0.342310 0.786668 0.049 Uiso 1 1 calc R U . E 1
H11H H 0.295986 0.275925 0.734927 0.049 Uiso 1 1 calc R U . E 1
C118 C 0.2486(9) 0.4631(12) 0.7322(6) 0.046(4) Uani 1 1 d . . . F 1
H11I H 0.210467 0.490192 0.713335 0.055 Uiso 1 1 calc R U . F 1
H11J H 0.277047 0.444703 0.702771 0.055 Uiso 1 1 calc R U . F 1
C119 C 0.2781(7) 0.5430(12) 0.7701(6) 0.038(4) Uani 1 1 d . . . F 1
H11K H 0.317290 0.517192 0.787510 0.046 Uiso 1 1 calc R U . F 1
H11L H 0.287457 0.602972 0.747484 0.046 Uiso 1 1 calc R U . F 1
C120 C 0.2628(7) 0.6472(10) 0.8542(6) 0.033(3) Uani 1 1 d . . . G 1
H12A H 0.268690 0.710821 0.833653 0.040 Uiso 1 1 calc R U . G 1
H12B H 0.233205 0.660034 0.883475 0.040 Uiso 1 1 calc R U . G 1
C121 C 0.3224(7) 0.6161(10) 0.8816(6) 0.031(3) Uani 1 1 d . . . G 1
C122 C 0.3280(6) 0.5212(10) 0.9080(6) 0.027(3) Uani 1 1 d . . . G 1
C123 C 0.3868(7) 0.4957(10) 0.9322(6) 0.032(3) Uani 1 1 d . . . G 1
C124 C 0.4357(7) 0.5604(11) 0.9328(6) 0.034(3) Uani 1 1 d . . . G 1
H124 H 0.474259 0.541803 0.950316 0.040 Uiso 1 1 calc R U . G 1
C125 C 0.4278(7) 0.6537(11) 0.9074(6) 0.035(4) Uani 1 1 d . . . G 1
C126 C 0.3725(7) 0.6809(11) 0.8823(6) 0.033(3) Uani 1 1 d . . . G 1
H126 H 0.368174 0.745002 0.864967 0.039 Uiso 1 1 calc R U . G 1
Cl11 Cl 0.0321(3) 0.5805(5) 1.1263(2) 0.0805(17) Uani 1 1 d . . . B 1
Cl12 Cl 0.0130(3) -0.0676(4) 0.9152(4) 0.104(2) Uani 1 1 d . . . C 1
Cl13 Cl 0.4901(2) 0.7376(3) 0.90958(18) 0.0519(11) Uani 1 1 d . . . G 1
Br11 Br 0.08386(15) 0.1696(3) 0.73703(11) 0.1220(13) Uani 1 1 d . . . C 1
Br12 Br 0.03800(9) 0.67922(14) 0.90173(10) 0.0646(6) Uani 1 1 d . . . B 1
Br13 Br 0.39671(8) 0.36692(12) 0.96631(8) 0.0495(5) Uani 1 1 d . . . G 1
Dy2 Dy 0.29916(4) 0.60054(6) 0.57044(3) 0.0359(2) Uani 1 1 d . . . H 1
N21 N 0.3861(6) 0.4678(9) 0.5845(5) 0.033(3) Uani 1 1 d . . . H 1
N22 N 0.4022(6) 0.6724(9) 0.5445(5) 0.036(3) Uani 1 1 d . . . H 1
H22 H 0.389827 0.681177 0.507991 0.054 Uiso 1 1 d R U . H 1
N23 N 0.3003(7) 0.7944(10) 0.5701(6) 0.047(4) Uani 1 1 d . . . H 1
H23 H 0.303537 0.816145 0.610301 0.070 Uiso 1 1 d R U . H 1
N24 N 0.2054(6) 0.6708(10) 0.5173(5) 0.041(3) Uani 1 1 d . . . H 1
H24 H 0.177867 0.669732 0.548875 0.062 Uiso 1 1 d R U . H 1
O21 O 0.2473(5) 0.4585(8) 0.5797(4) 0.041(3) Uani 1 1 d . . . H 1
O22 O 0.3400(6) 0.6261(8) 0.6565(4) 0.044(3) Uani 1 1 d . . . H 1
O23 O 0.3091(5) 0.5653(8) 0.4795(4) 0.041(3) Uani 1 1 d . . . H 1
O2W O 0.2276(13) 0.671(2) 0.6414(8) 0.059(9) Uani 0.68(5) 1 d . . P I 3
H2WA H 0.248643 0.698786 0.667738 0.070 Uiso 0.68(5) 1 d R U P I 3
H2WB H 0.186588 0.688116 0.650554 0.070 Uiso 0.68(5) 1 d R U P I 3
O2W' O 0.198(2) 0.613(3) 0.6259(16) 0.038(14) Uani 0.32(5) 1 d . . P I 4
H2WC H 0.187343 0.561510 0.630206 0.046 Uiso 0.32(5) 1 d R U P I 4
H2WD H 0.176043 0.676813 0.640006 0.046 Uiso 0.32(5) 1 d R U P I 4
C200 C 0.2566(7) 0.3662(12) 0.5954(6) 0.036(4) Uani 1 1 d . . . . .
C201 C 0.2114(7) 0.3053(12) 0.6202(6) 0.034(4) Uani 1 1 d . . . . .
C202 C 0.2203(8) 0.2081(12) 0.6368(6) 0.038(4) Uani 1 1 d . . . . .
H202 H 0.188143 0.171023 0.652606 0.045 Uiso 1 1 calc R U . . .
C203 C 0.2770(8) 0.1650(11) 0.6301(6) 0.037(4) Uani 1 1 d . . . . .
C204 C 0.3236(7) 0.2169(11) 0.6058(5) 0.034(3) Uani 1 1 d . . . . .
H204 H 0.362344 0.185798 0.601229 0.041 Uiso 1 1 calc R U . . .
C205 C 0.3131(7) 0.3164(11) 0.5878(6) 0.032(3) Uani 1 1 d . . . . .
C206 C 0.3630(7) 0.3718(11) 0.5568(6) 0.035(4) Uani 1 1 d . . . . .
H20A H 0.398309 0.325918 0.553113 0.042 Uiso 1 1 calc R U . H 1
H20B H 0.346364 0.388035 0.518328 0.042 Uiso 1 1 calc R U . H 1
C207 C 0.4057(8) 0.4420(11) 0.6445(6) 0.036(4) Uani 1 1 d . . . . .
H20C H 0.370000 0.413295 0.663011 0.044 Uiso 1 1 calc R U . H 1
H20D H 0.437884 0.389454 0.644277 0.044 Uiso 1 1 calc R U . H 1
C208 C 0.4302(8) 0.5290(11) 0.6790(6) 0.036(4) Uani 1 1 d . . . . .
C209 C 0.4855(8) 0.5201(12) 0.7089(6) 0.041(4) Uani 1 1 d . . . . .
H209 H 0.508730 0.460032 0.706115 0.049 Uiso 1 1 calc R U . . .
C210 C 0.5089(9) 0.5996(13) 0.7441(7) 0.052(5) Uani 1 1 d . . . . .
C211 C 0.4738(10) 0.6844(13) 0.7497(8) 0.057(5) Uani 1 1 d . . . . .
H211 H 0.488538 0.737709 0.773233 0.068 Uiso 1 1 calc R U . . .
C212 C 0.4172(9) 0.6925(12) 0.7213(7) 0.046(4) Uani 1 1 d . . . . .
C213 C 0.3938(9) 0.6185(12) 0.6845(6) 0.043(4) Uani 1 1 d . . . . .
C214 C 0.4393(7) 0.5003(12) 0.5519(6) 0.036(4) Uani 1 1 d . . . . .
H21A H 0.429151 0.488270 0.511474 0.044 Uiso 1 1 calc R U . H 1
H21B H 0.475329 0.458032 0.563082 0.044 Uiso 1 1 calc R U . H 1
C215 C 0.4568(7) 0.6087(11) 0.5599(6) 0.035(3) Uani 1 1 d . . . . .
H21C H 0.470759 0.620951 0.599526 0.042 Uiso 1 1 calc R U . H 1
H21D H 0.491002 0.625823 0.535741 0.042 Uiso 1 1 calc R U . H 1
C216 C 0.4118(8) 0.7783(11) 0.5603(7) 0.044(4) Uani 1 1 d . . . . .
H21E H 0.447481 0.805665 0.541208 0.053 Uiso 1 1 calc R U . H 1
H21F H 0.420459 0.783747 0.601405 0.053 Uiso 1 1 calc R U . H 1
C217 C 0.3540(8) 0.8379(12) 0.5430(7) 0.046(4) Uani 1 1 d . . . . .
H21G H 0.359468 0.908865 0.554600 0.055 Uiso 1 1 calc R U . H 1
H21H H 0.346977 0.835912 0.501645 0.055 Uiso 1 1 calc R U . H 1
C218 C 0.2417(8) 0.8361(13) 0.5455(7) 0.049(4) Uani 1 1 d . . . . .
H21I H 0.248368 0.905758 0.532642 0.059 Uiso 1 1 calc R U . H 1
H21J H 0.210732 0.837767 0.574519 0.059 Uiso 1 1 calc R U . H 1
C219 C 0.2184(8) 0.7726(12) 0.4968(6) 0.043(4) Uani 1 1 d . . . . .
H21K H 0.180440 0.802480 0.479192 0.052 Uiso 1 1 calc R U . H 1
H21L H 0.249674 0.769396 0.468114 0.052 Uiso 1 1 calc R U . H 1
C220 C 0.1779(8) 0.6047(14) 0.4736(7) 0.051(5) Uani 1 1 d . . . . .
H22A H 0.137339 0.632132 0.460667 0.062 Uiso 1 1 calc R U . H 1
H22B H 0.171029 0.537732 0.490125 0.062 Uiso 1 1 calc R U . H 1
C221 C 0.2172(7) 0.5925(12) 0.4230(7) 0.039(4) Uani 1 1 d . . . . .
C222 C 0.2799(7) 0.5687(11) 0.4304(6) 0.035(3) Uani 1 1 d . . . . .
C223 C 0.3105(7) 0.5471(11) 0.3804(6) 0.034(3) Uani 1 1 d . . . . .
C224 C 0.2827(8) 0.5516(11) 0.3274(6) 0.039(4) Uani 1 1 d . . . . .
H224 H 0.304821 0.536584 0.295119 0.047 Uiso 1 1 calc R U . . .
C225 C 0.2224(10) 0.5784(15) 0.3227(7) 0.061(5) Uani 1 1 d . . . . .
C226 C 0.1887(8) 0.5971(13) 0.3695(7) 0.051(4) Uani 1 1 d . . . . .
H226 H 0.146206 0.613017 0.364924 0.061 Uiso 1 1 calc R U . . .
Cl21 Cl 0.2884(2) 0.0386(3) 0.64945(19) 0.0534(11) Uani 1 1 d . . . . .
Cl22 Cl 0.5792(3) 0.5884(4) 0.7798(2) 0.0712(15) Uani 1 1 d . . . . .
Cl23 Cl 0.1835(3) 0.5820(7) 0.2557(2) 0.113(3) Uani 1 1 d . . . . .
Br21 Br 0.13204(8) 0.36360(14) 0.62410(7) 0.0494(4) Uani 1 1 d . . . . .
Br22 Br 0.36892(12) 0.81031(14) 0.72837(8) 0.0696(7) Uani 1 1 d . . . . .
Br23 Br 0.39391(8) 0.50786(14) 0.38769(7) 0.0455(4) Uani 1 1 d . . . . .
O1OS O 0.159(2) 0.696(4) 0.7202(19) 0.052(12) Uiso 0.25 1 d . . P J 1
H1OS H 0.173784 0.753304 0.726977 0.078 Uiso 0.25 1 d R U P J 1
C1OS C 0.099(3) 0.700(5) 0.712(3) 0.052(18) Uiso 0.25 1 d . . P J 1
H1O1 H 0.080896 0.732732 0.743836 0.078 Uiso 0.25 1 calc R U P J 1
H1O2 H 0.082480 0.631159 0.708032 0.078 Uiso 0.25 1 calc R U P J 1
H1O3 H 0.088274 0.737432 0.677389 0.078 Uiso 0.25 1 calc R U P J 1
O11S O 0.121(3) 0.744(5) 0.635(3) 0.10(2) Uiso 0.25 1 d . . P K 2
H11S H 0.100987 0.797762 0.636516 0.150 Uiso 0.25 1 d R U P K 2
C11S C 0.084(4) 0.668(6) 0.603(3) 0.056(19) Uiso 0.25 1 d . . P K 2
H11M H 0.048106 0.649358 0.624061 0.084 Uiso 0.25 1 calc R U P K 2
H11N H 0.109069 0.608609 0.596970 0.084 Uiso 0.25 1 calc R U P K 2
H11O H 0.069706 0.696356 0.566485 0.084 Uiso 0.25 1 calc R U P K 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O12 2.217(11) . ?
Dy1 O11 2.224(10) . ?
Dy1 O13 2.248(10) . ?
Dy1 N12 2.508(11) . ?
Dy1 N14 2.534(11) . ?
Dy1 N13 2.534(11) . ?
Dy1 N11 2.559(11) . ?
Dy1 O1W 2.592(12) . ?
N11 C107 1.481(18) . ?
N11 C114 1.493(17) . ?
N11 C106 1.505(17) . ?
N12 C115 1.464(19) . ?
N12 C116 1.465(18) . ?
N13 C117 1.47(2) . ?
N13 C118 1.49(2) . ?
N14 C119 1.474(18) . ?
N14 C120 1.482(18) . ?
O11 C100 1.297(16) . ?
O12 C113 1.30(2) . ?
O13 C122 1.318(16) . ?
C100 C101 1.40(2) . ?
C100 C105 1.42(2) . ?
C101 C102 1.37(2) . ?
C101 Br12 1.892(16) . ?
C102 C103 1.38(3) . ?
C103 C104 1.36(2) . ?
C103 Cl11 1.753(15) . ?
C104 C105 1.39(2) . ?
C105 C106 1.52(2) . ?
C107 C108 1.49(2) . ?
C108 C109 1.41(2) . ?
C108 C113 1.41(2) . ?
C109 C110 1.39(3) . ?
C110 C111 1.38(3) . ?
C110 Cl12 1.75(2) . ?
C111 C112 1.38(3) . ?
C112 C113 1.40(2) . ?
C112 Br11 1.93(2) . ?
C114 C115 1.51(2) . ?
C116 C117 1.52(2) . ?
C118 C119 1.52(2) . ?
C120 C121 1.48(2) . ?
C121 C126 1.39(2) . ?
C121 C122 1.413(19) . ?
C122 C123 1.42(2) . ?
C123 C124 1.37(2) . ?
C123 Br13 1.905(14) . ?
C124 C125 1.39(2) . ?
C125 C126 1.37(2) . ?
C125 Cl13 1.756(14) . ?
Dy2 O22 2.218(11) . ?
Dy2 O21 2.219(12) . ?
Dy2 O23 2.237(10) . ?
Dy2 N24 2.524(13) . ?
Dy2 N22 2.544(13) . ?
Dy2 N23 2.582(13) . ?
Dy2 N21 2.599(12) . ?
N21 C214 1.492(18) . ?
N21 C207 1.510(17) . ?
N21 C206 1.51(2) . ?
N22 C216 1.472(19) . ?
N22 C215 1.489(18) . ?
N23 C218 1.48(2) . ?
N23 C217 1.48(2) . ?
N24 C220 1.47(2) . ?
N24 C219 1.47(2) . ?
O21 C200 1.297(18) . ?
O22 C213 1.32(2) . ?
O23 C222 1.303(17) . ?
C200 C205 1.42(2) . ?
C200 C201 1.43(2) . ?
C201 C202 1.36(2) . ?
C201 Br21 1.900(14) . ?
C202 C203 1.38(2) . ?
C203 C204 1.38(2) . ?
C203 Cl21 1.761(16) . ?
C204 C205 1.41(2) . ?
C205 C206 1.53(2) . ?
C207 C208 1.50(2) . ?
C208 C209 1.37(2) . ?
C208 C213 1.44(2) . ?
C209 C210 1.43(2) . ?
C210 C211 1.37(2) . ?
C210 Cl22 1.72(2) . ?
C211 C212 1.38(3) . ?
C212 C213 1.40(2) . ?
C212 Br22 1.901(16) . ?
C214 C215 1.50(2) . ?
C216 C217 1.52(2) . ?
C218 C219 1.50(2) . ?
C220 C221 1.52(2) . ?
C221 C226 1.39(2) . ?
C221 C222 1.40(2) . ?
C222 C223 1.42(2) . ?
C223 C224 1.37(2) . ?
C223 Br23 1.888(15) . ?
C224 C225 1.36(3) . ?
C225 C226 1.39(3) . ?
C225 Cl23 1.770(18) . ?
O1OS C1OS 1.32(8) . ?
O11S C11S 1.47(9) . ?

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
O12 Dy1 O11 100.7(4) . . ?
O12 Dy1 O13 149.5(4) . . ?
O11 Dy1 O13 93.4(4) . . ?
O12 Dy1 N12 81.1(4) . . ?
O11 Dy1 N12 144.9(4) . . ?
O13 Dy1 N12 72.0(4) . . ?
O12 Dy1 N14 135.0(4) . . ?
O11 Dy1 N14 85.7(4) . . ?
O13 Dy1 N14 72.5(3) . . ?
N12 Dy1 N14 118.0(4) . . ?
O12 Dy1 N13 82.2(4) . . ?
O11 Dy1 N13 145.8(4) . . ?
O13 Dy1 N13 101.0(4) . . ?
N12 Dy1 N13 69.3(4) . . ?
N14 Dy1 N13 69.7(4) . . ?
O12 Dy1 N11 76.1(4) . . ?
O11 Dy1 N11 76.0(4) . . ?
O13 Dy1 N11 81.4(3) . . ?
N12 Dy1 N11 70.5(4) . . ?
N14 Dy1 N11 147.1(4) . . ?
N13 Dy1 N11 136.6(4) . . ?
O12 Dy1 O1W 71.5(5) . . ?
O11 Dy1 O1W 68.2(4) . . ?
O13 Dy1 O1W 139.0(4) . . ?
N12 Dy1 O1W 141.9(4) . . ?
N14 Dy1 O1W 69.9(4) . . ?
N13 Dy1 O1W 80.9(4) . . ?
N11 Dy1 O1W 125.0(4) . . ?
C107 N11 C114 111.2(11) . . ?
C107 N11 C106 109.2(11) . . ?
C114 N11 C106 106.9(11) . . ?
C107 N11 Dy1 111.7(8) . . ?
C114 N11 Dy1 109.8(8) . . ?
C106 N11 Dy1 107.8(8) . . ?
C115 N12 C116 114.9(11) . . ?
C115 N12 Dy1 113.7(9) . . ?
C116 N12 Dy1 112.9(9) . . ?
C117 N13 C118 111.4(13) . . ?
C117 N13 Dy1 110.4(9) . . ?
C118 N13 Dy1 112.1(9) . . ?
C119 N14 C120 113.6(11) . . ?
C119 N14 Dy1 110.8(9) . . ?
C120 N14 Dy1 114.8(8) . . ?
C100 O11 Dy1 141.5(9) . . ?
C113 O12 Dy1 140.5(11) . . ?
C122 O13 Dy1 141.5(8) . . ?
O11 C100 C101 122.2(14) . . ?
O11 C100 C105 121.3(13) . . ?
C101 C100 C105 116.4(13) . . ?
C102 C101 C100 123.2(16) . . ?
C102 C101 Br12 119.9(13) . . ?
C100 C101 Br12 116.8(11) . . ?
C101 C102 C103 118.4(16) . . ?
C104 C103 C102 120.8(15) . . ?
C104 C103 Cl11 120.8(14) . . ?
C102 C103 Cl11 118.3(13) . . ?
C103 C104 C105 121.2(16) . . ?
C104 C105 C100 119.6(14) . . ?
C104 C105 C106 119.0(14) . . ?
C100 C105 C106 121.2(12) . . ?
N11 C106 C105 114.0(12) . . ?
N11 C107 C108 118.2(12) . . ?
C109 C108 C113 122.1(16) . . ?
C109 C108 C107 118.3(15) . . ?
C113 C108 C107 119.5(13) . . ?
C110 C109 C108 117.3(19) . . ?
C111 C110 C109 122.8(19) . . ?
C111 C110 Cl12 119.0(16) . . ?
C109 C110 Cl12 118.1(19) . . ?
C110 C111 C112 118.2(18) . . ?
C111 C112 C113 123(2) . . ?
C111 C112 Br11 120.7(16) . . ?
C113 C112 Br11 116.2(16) . . ?
O12 C113 C112 122.4(18) . . ?
O12 C113 C108 121.0(14) . . ?
C112 C113 C108 116.5(17) . . ?
N11 C114 C115 115.1(12) . . ?
N12 C115 C114 110.4(11) . . ?
N12 C116 C117 109.3(12) . . ?
N13 C117 C116 110.1(13) . . ?
N13 C118 C119 110.8(12) . . ?
N14 C119 C118 110.3(13) . . ?
C121 C120 N14 113.1(11) . . ?
C126 C121 C122 120.1(14) . . ?
C126 C121 C120 120.0(13) . . ?
C122 C121 C120 119.9(13) . . ?
O13 C122 C121 122.3(13) . . ?
O13 C122 C123 120.9(12) . . ?
C121 C122 C123 116.8(13) . . ?
C124 C123 C122 122.5(13) . . ?
C124 C123 Br13 119.4(11) . . ?
C122 C123 Br13 118.0(10) . . ?
C123 C124 C125 118.7(14) . . ?
C126 C125 C124 121.0(14) . . ?
C126 C125 Cl13 120.4(11) . . ?
C124 C125 Cl13 118.6(12) . . ?
C125 C126 C121 120.8(13) . . ?
O22 Dy2 O21 102.7(4) . . ?
O22 Dy2 O23 150.8(4) . . ?
O21 Dy2 O23 89.6(4) . . ?
O22 Dy2 N24 132.9(4) . . ?
O21 Dy2 N24 88.0(4) . . ?
O23 Dy2 N24 73.1(4) . . ?
O22 Dy2 N22 81.4(4) . . ?
O21 Dy2 N22 143.5(4) . . ?
O23 Dy2 N22 73.3(4) . . ?
N24 Dy2 N22 116.0(4) . . ?
O22 Dy2 N23 81.2(4) . . ?
O21 Dy2 N23 149.0(4) . . ?
O23 Dy2 N23 101.8(4) . . ?
N24 Dy2 N23 68.6(4) . . ?
N22 Dy2 N23 67.3(4) . . ?
O22 Dy2 N21 74.4(4) . . ?
O21 Dy2 N21 77.2(4) . . ?
O23 Dy2 N21 82.8(4) . . ?
N24 Dy2 N21 151.8(4) . . ?
N22 Dy2 N21 69.0(4) . . ?
N23 Dy2 N21 132.4(4) . . ?
C214 N21 C207 111.8(12) . . ?
C214 N21 C206 105.5(10) . . ?
C207 N21 C206 107.1(11) . . ?
C214 N21 Dy2 108.4(8) . . ?
C207 N21 Dy2 116.4(8) . . ?
C206 N21 Dy2 107.1(8) . . ?
C216 N22 C215 112.5(12) . . ?
C216 N22 Dy2 114.4(10) . . ?
C215 N22 Dy2 115.4(9) . . ?
C218 N23 C217 111.4(13) . . ?
C218 N23 Dy2 111.6(11) . . ?
C217 N23 Dy2 113.6(9) . . ?
C220 N24 C219 113.3(13) . . ?
C220 N24 Dy2 115.0(9) . . ?
C219 N24 Dy2 110.1(10) . . ?
C200 O21 Dy2 139.8(10) . . ?
C213 O22 Dy2 139.1(9) . . ?
C222 O23 Dy2 142.7(10) . . ?
O21 C200 C205 122.0(14) . . ?
O21 C200 C201 123.8(14) . . ?
C205 C200 C201 114.2(14) . . ?
C202 C201 C200 124.6(14) . . ?
C202 C201 Br21 119.3(12) . . ?
C200 C201 Br21 115.9(11) . . ?
C201 C202 C203 118.4(15) . . ?
C202 C203 C204 121.6(15) . . ?
C202 C203 Cl21 118.8(12) . . ?
C204 C203 Cl21 119.5(12) . . ?
C203 C204 C205 119.2(14) . . ?
C204 C205 C200 122.0(14) . . ?
C204 C205 C206 119.5(13) . . ?
C200 C205 C206 118.5(13) . . ?
N21 C206 C205 115.1(11) . . ?
C208 C207 N21 114.6(12) . . ?
C209 C208 C213 119.8(15) . . ?
C209 C208 C207 119.6(14) . . ?
C213 C208 C207 120.5(14) . . ?
C208 C209 C210 121.1(15) . . ?
C211 C210 C209 118.9(18) . . ?
C211 C210 Cl22 120.6(14) . . ?
C209 C210 Cl22 120.5(13) . . ?
C210 C211 C212 120.3(17) . . ?
C211 C212 C213 122.7(16) . . ?
C211 C212 Br22 120.3(13) . . ?
C213 C212 Br22 116.8(14) . . ?
O22 C213 C212 123.2(15) . . ?
O22 C213 C208 119.7(15) . . ?
C212 C213 C208 117.1(16) . . ?
N21 C214 C215 114.3(12) . . ?
N22 C215 C214 108.8(12) . . ?
N22 C216 C217 109.1(14) . . ?
N23 C217 C216 109.7(13) . . ?
N23 C218 C219 110.0(13) . . ?
N24 C219 C218 109.0(13) . . ?
N24 C220 C221 113.6(14) . . ?
C226 C221 C222 120.7(15) . . ?
C226 C221 C220 118.6(15) . . ?
C222 C221 C220 120.5(14) . . ?
O23 C222 C221 123.1(13) . . ?
O23 C222 C223 121.2(14) . . ?
C221 C222 C223 115.7(14) . . ?
C224 C223 C222 123.9(15) . . ?
C224 C223 Br23 118.2(12) . . ?
C222 C223 Br23 117.9(11) . . ?
C225 C224 C223 117.7(16) . . ?
C224 C225 C226 122.0(16) . . ?
C224 C225 Cl23 119.8(15) . . ?
C226 C225 Cl23 118.1(16) . . ?
C221 C226 C225 119.9(17) . . ?

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
Dy1 O11 C100 C101 -162.7(12) . . . . ?
Dy1 O11 C100 C105 16(2) . . . . ?
O11 C100 C101 C102 -176.3(14) . . . . ?
C105 C100 C101 C102 5(2) . . . . ?
O11 C100 C101 Br12 1.5(19) . . . . ?
C105 C100 C101 Br12 -176.8(11) . . . . ?
C100 C101 C102 C103 -4(2) . . . . ?
Br12 C101 C102 C103 178.1(12) . . . . ?
C101 C102 C103 C104 0(2) . . . . ?
C101 C102 C103 Cl11 -178.6(12) . . . . ?
C102 C103 C104 C105 2(2) . . . . ?
Cl11 C103 C104 C105 -178.9(12) . . . . ?
C103 C104 C105 C100 -1(2) . . . . ?
C103 C104 C105 C106 174.7(14) . . . . ?
O11 C100 C105 C104 179.0(13) . . . . ?
C101 C100 C105 C104 -3(2) . . . . ?
O11 C100 C105 C106 3(2) . . . . ?
C101 C100 C105 C106 -178.3(13) . . . . ?
C107 N11 C106 C105 -48.1(15) . . . . ?
C114 N11 C106 C105 -168.5(12) . . . . ?
Dy1 N11 C106 C105 73.5(12) . . . . ?
C104 C105 C106 N11 130.1(14) . . . . ?
C100 C105 C106 N11 -54.3(18) . . . . ?
C114 N11 C107 C108 -57.9(16) . . . . ?
C106 N11 C107 C108 -175.6(12) . . . . ?
Dy1 N11 C107 C108 65.2(14) . . . . ?
N11 C107 C108 C109 128.0(15) . . . . ?
N11 C107 C108 C113 -55(2) . . . . ?
C113 C108 C109 C110 -2(3) . . . . ?
C107 C108 C109 C110 174.7(16) . . . . ?
C108 C109 C110 C111 1(3) . . . . ?
C108 C109 C110 Cl12 -178.0(14) . . . . ?
C109 C110 C111 C112 -1(4) . . . . ?
Cl12 C110 C111 C112 178.3(17) . . . . ?
C110 C111 C112 C113 1(3) . . . . ?
C110 C111 C112 Br11 -177.8(17) . . . . ?
Dy1 O12 C113 C112 -148.5(15) . . . . ?
Dy1 O12 C113 C108 35(3) . . . . ?
C111 C112 C113 O12 -178.1(19) . . . . ?
Br11 C112 C113 O12 1(3) . . . . ?
C111 C112 C113 C108 -2(3) . . . . ?
Br11 C112 C113 C108 177.4(13) . . . . ?
C109 C108 C113 O12 178.4(16) . . . . ?
C107 C108 C113 O12 2(3) . . . . ?
C109 C108 C113 C112 2(3) . . . . ?
C107 C108 C113 C112 -174.5(16) . . . . ?
C107 N11 C114 C115 87.7(15) . . . . ?
C106 N11 C114 C115 -153.2(12) . . . . ?
Dy1 N11 C114 C115 -36.5(14) . . . . ?
C116 N12 C115 C114 -173.2(13) . . . . ?
Dy1 N12 C115 C114 -41.0(14) . . . . ?
N11 C114 C115 N12 53.2(17) . . . . ?
C115 N12 C116 C117 175.0(13) . . . . ?
Dy1 N12 C116 C117 42.5(15) . . . . ?
C118 N13 C117 C116 172.3(12) . . . . ?
Dy1 N13 C117 C116 47.0(14) . . . . ?
N12 C116 C117 N13 -60.7(17) . . . . ?
C117 N13 C118 C119 -85.4(16) . . . . ?
Dy1 N13 C118 C119 38.9(16) . . . . ?
C120 N14 C119 C118 178.5(12) . . . . ?
Dy1 N14 C119 C118 47.6(14) . . . . ?
N13 C118 C119 N14 -58.9(18) . . . . ?
C119 N14 C120 C121 -56.3(16) . . . . ?
Dy1 N14 C120 C121 72.6(13) . . . . ?
N14 C120 C121 C126 130.0(13) . . . . ?
N14 C120 C121 C122 -51.0(17) . . . . ?
Dy1 O13 C122 C121 25(2) . . . . ?
Dy1 O13 C122 C123 -152.5(11) . . . . ?
C126 C121 C122 O13 -180.0(13) . . . . ?
C120 C121 C122 O13 1(2) . . . . ?
C126 C121 C122 C123 -2.5(19) . . . . ?
C120 C121 C122 C123 178.5(13) . . . . ?
O13 C122 C123 C124 -179.6(13) . . . . ?
C121 C122 C123 C124 3(2) . . . . ?
O13 C122 C123 Br13 -0.9(18) . . . . ?
C121 C122 C123 Br13 -178.3(10) . . . . ?
C122 C123 C124 C125 -2(2) . . . . ?
Br13 C123 C124 C125 179.6(11) . . . . ?
C123 C124 C125 C126 0(2) . . . . ?
C123 C124 C125 Cl13 178.7(12) . . . . ?
C124 C125 C126 C121 0(2) . . . . ?
Cl13 C125 C126 C121 -178.3(11) . . . . ?
C122 C121 C126 C125 1(2) . . . . ?
C120 C121 C126 C125 179.9(13) . . . . ?
Dy2 O21 C200 C205 -31(2) . . . . ?
Dy2 O21 C200 C201 150.2(11) . . . . ?
O21 C200 C201 C202 179.9(14) . . . . ?
C205 C200 C201 C202 1(2) . . . . ?
O21 C200 C201 Br21 5.0(19) . . . . ?
C205 C200 C201 Br21 -173.6(10) . . . . ?
C200 C201 C202 C203 1(2) . . . . ?
Br21 C201 C202 C203 175.6(11) . . . . ?
C201 C202 C203 C204 -2(2) . . . . ?
C201 C202 C203 Cl21 -178.2(11) . . . . ?
C202 C203 C204 C205 0(2) . . . . ?
Cl21 C203 C204 C205 176.9(11) . . . . ?
C203 C204 C205 C200 2(2) . . . . ?
C203 C204 C205 C206 -175.4(13) . . . . ?
O21 C200 C205 C204 178.7(13) . . . . ?
C201 C200 C205 C204 -3(2) . . . . ?
O21 C200 C205 C206 -4(2) . . . . ?
C201 C200 C205 C206 174.7(12) . . . . ?
C214 N21 C206 C205 172.4(12) . . . . ?
C207 N21 C206 C205 53.2(15) . . . . ?
Dy2 N21 C206 C205 -72.3(12) . . . . ?
C204 C205 C206 N21 -121.2(14) . . . . ?
C200 C205 C206 N21 61.4(17) . . . . ?
C214 N21 C207 C208 65.0(16) . . . . ?
C206 N21 C207 C208 -179.9(13) . . . . ?
Dy2 N21 C207 C208 -60.2(16) . . . . ?
N21 C207 C208 C209 -129.4(15) . . . . ?
N21 C207 C208 C213 55.5(19) . . . . ?
C213 C208 C209 C210 -2(2) . . . . ?
C207 C208 C209 C210 -177.2(15) . . . . ?
C208 C209 C210 C211 3(3) . . . . ?
C208 C209 C210 Cl22 -178.4(13) . . . . ?
C209 C210 C211 C212 -1(3) . . . . ?
Cl22 C210 C211 C212 -179.4(14) . . . . ?
C210 C211 C212 C213 -2(3) . . . . ?
C210 C211 C212 Br22 -179.3(14) . . . . ?
Dy2 O22 C213 C212 135.4(14) . . . . ?
Dy2 O22 C213 C208 -47(2) . . . . ?
C211 C212 C213 O22 -179.1(16) . . . . ?
Br22 C212 C213 O22 -2(2) . . . . ?
C211 C212 C213 C208 3(2) . . . . ?
Br22 C212 C213 C208 -179.9(11) . . . . ?
C209 C208 C213 O22 -178.7(14) . . . . ?
C207 C208 C213 O22 -4(2) . . . . ?
C209 C208 C213 C212 -1(2) . . . . ?
C207 C208 C213 C212 174.3(14) . . . . ?
C207 N21 C214 C215 -82.5(15) . . . . ?
C206 N21 C214 C215 161.5(12) . . . . ?
Dy2 N21 C214 C215 47.1(14) . . . . ?
C216 N22 C215 C214 170.0(12) . . . . ?
Dy2 N22 C215 C214 36.3(14) . . . . ?
N21 C214 C215 N22 -56.9(16) . . . . ?
C215 N22 C216 C217 179.8(12) . . . . ?
Dy2 N22 C216 C217 -45.9(15) . . . . ?
C218 N23 C217 C216 -168.3(13) . . . . ?
Dy2 N23 C217 C216 -41.2(15) . . . . ?
N22 C216 C217 N23 57.5(17) . . . . ?
C217 N23 C218 C219 90.1(17) . . . . ?
Dy2 N23 C218 C219 -38.0(16) . . . . ?
C220 N24 C219 C218 175.6(13) . . . . ?
Dy2 N24 C219 C218 -54.1(14) . . . . ?
N23 C218 C219 N24 62.5(18) . . . . ?
C219 N24 C220 C221 57.8(18) . . . . ?
Dy2 N24 C220 C221 -70.0(15) . . . . ?
N24 C220 C221 C226 -136.0(16) . . . . ?
N24 C220 C221 C222 49(2) . . . . ?
Dy2 O23 C222 C221 -9(3) . . . . ?
Dy2 O23 C222 C223 171.8(11) . . . . ?
C226 C221 C222 O23 178.6(15) . . . . ?
C220 C221 C222 O23 -7(2) . . . . ?
C226 C221 C222 C223 -2(2) . . . . ?
C220 C221 C222 C223 172.7(14) . . . . ?
O23 C222 C223 C224 -178.4(14) . . . . ?
C221 C222 C223 C224 2(2) . . . . ?
O23 C222 C223 Br23 2.6(19) . . . . ?
C221 C222 C223 Br23 -176.9(11) . . . . ?
C222 C223 C224 C225 0(2) . . . . ?
Br23 C223 C224 C225 179.0(13) . . . . ?
C223 C224 C225 C226 -2(3) . . . . ?
C223 C224 C225 Cl23 -178.2(13) . . . . ?
C222 C221 C226 C225 0(3) . . . . ?
C220 C221 C226 C225 -174.9(17) . . . . ?
C224 C225 C226 C221 3(3) . . . . ?
Cl23 C225 C226 C221 178.4(14) . . . . ?

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
N12 H12 O13 0.88 2.16 2.805(14) 130.2 . yes
N12 H12 Br13 0.88 3.12 3.946(12) 158.4 . yes
N13 H13 Br21 1.06 2.95 3.926(12) 152.5 . yes
N14 H14 O1OS 0.85 2.37 3.20(5) 163.8 . yes
O1W H1WA N14 0.95 2.45 2.935(18) 111.9 . yes
O1W H1WA O1OS 0.95 2.45 3.38(5) 166.4 . yes
C106 H10A O13 0.99 2.49 3.210(17) 128.9 . yes
C119 H11L O22 0.99 2.52 3.276(17) 132.9 . yes
N22 H22 O23 0.91 2.41 2.865(17) 111.3 . yes
N23 H23 Br22 1.00 3.09 3.988(14) 150.7 . yes
O2W' H2WC Br21 0.74 2.90 3.63(5) 168.1 . yes
C202 H202 Br11 0.95 3.11 3.940(16) 146.8 . yes
C206 H20A Cl13 0.99 2.80 3.713(15) 153.7 2_646 yes
C206 H20B O23 0.99 2.65 3.342(18) 127.4 . yes
C207 H20D Cl13 0.99 2.90 3.810(15) 153.5 2_646 yes
C214 H21A Br23 0.99 3.02 3.985(15) 165.6 . yes
C214 H21B Br23 0.99 3.05 3.835(16) 136.7 3_666 yes
C220 H22A Cl12 0.99 2.99 3.813(19) 141.5 4_565 yes
C224 H224 Br22 0.95 2.98 3.596(16) 124.0 4_575 yes
O1OS H1OS Cl23 0.84 2.30 3.11(5) 162.2 4_576 yes
C1OS H1O3 Cl11 0.98 2.95 3.81(7) 147.4 4_575 yes

_refine_diff_density_max         4.015
_refine_diff_density_min         -3.499
_refine_diff_density_rms         0.247



_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2w2CH3C6H5
_database_code_depnum_ccdc_archive 'CCDC 2060329'
loop_
_audit_author_name
_audit_author_address
'Ana M. Garcia-Deibe'
;Universidade de Santiago de Compostela
Spain
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-10-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H29 Br3 Dy N7 O10, 2(C7 H8)'
_chemical_formula_sum            'C41 H45 Br3 Dy N7 O10'
_chemical_formula_weight         1198.07

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   27.713(4)
_cell_length_b                   19.006(3)
_cell_length_c                   33.722(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     17762(4)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1828
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      25.06

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_F_000             9456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    4.447
_shelx_estimated_absorpt_T_min   0.717
_shelx_estimated_absorpt_T_max   0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6840
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS-2016/2  (Bruker, 2016)'
_exptl_absorpt_special_details   
;
 Additional spherical absorption correction applied with mu*r =  0.2000
 3lambda correction factor = 0.00150
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III-14'
_diffrn_measurement_method       'omega and phi'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            278418
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_av_R_equivalents  0.1632
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         1.902
_diffrn_reflns_theta_max         26.389
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             18171
_reflns_number_gt                11480
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER APEX3'
_computing_cell_refinement       'BRUKER APEX3'
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'WinGX 2020.1 (Farrugia, 2012)'
_computing_publication_material  'WinGX 2020.1 (Farrugia, 2012)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0158P)²+109.8132P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18171
_refine_ls_number_parameters     1203
_refine_ls_number_restraints     701
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.0931
_refine_ls_wR_factor_gt          0.0759
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.32756(2) 0.50603(2) 0.28216(2) 0.01558(7) Uani 1 1 d . . . . .
Br11 Br 0.52054(3) 0.21887(4) 0.34153(2) 0.03596(19) Uani 1 1 d . . . . .
Br12 Br 0.51876(3) 0.75022(4) 0.38678(2) 0.0363(2) Uani 1 1 d . . . . .
Br13 Br 0.23242(3) 0.77893(4) 0.12251(2) 0.03504(19) Uani 1 1 d . . . . .
N11 N 0.42145(17) 0.5076(3) 0.27972(15) 0.0173(11) Uani 1 1 d . . . . .
N12 N 0.35865(17) 0.4278(3) 0.22683(15) 0.0192(12) Uani 1 1 d . . . . .
H12 H 0.355823 0.457285 0.202378 0.029 Uiso 1 1 d R U . . .
N13 N 0.26281(19) 0.4216(3) 0.25651(15) 0.0210(13) Uani 1 1 d . . . . .
H13A H 0.261434 0.381741 0.275818 0.031 Uiso 1 1 d R U . . .
N14 N 0.24894(18) 0.5686(3) 0.27076(16) 0.0221(14) Uani 1 1 d . . . . .
H14 H 0.235205 0.562167 0.294073 0.033 Uiso 1 1 d R U . . .
N15 N 0.33526(19) 0.6870(3) 0.38652(16) 0.0221(12) Uani 1 1 d . . . . .
N16 N 0.3350(2) 0.2641(4) 0.32620(17) 0.0324(15) Uani 1 1 d . . . . .
N17 N 0.36991(19) 0.5948(3) 0.14805(15) 0.0216(12) Uani 1 1 d . . . . .
O1W O 0.27404(16) 0.4840(3) 0.33903(13) 0.0315(12) Uani 1 1 d . . . . .
H1W1 H 0.292713 0.453342 0.357907 0.047 Uiso 1 1 d R U . . .
H1W2 H 0.263109 0.518829 0.356567 0.047 Uiso 1 1 d R U . . .
O11 O 0.34804(15) 0.5981(2) 0.31801(13) 0.0235(11) Uani 1 1 d . . . . .
O12 O 0.35191(15) 0.4145(3) 0.31918(13) 0.0255(11) Uani 1 1 d . . . . .
O13 O 0.33678(15) 0.5726(2) 0.22742(12) 0.0210(10) Uani 1 1 d . . . . .
O14 O 0.33595(17) 0.7083(3) 0.42144(13) 0.0323(12) Uani 1 1 d . . . . .
O15 O 0.29703(16) 0.6778(3) 0.36835(13) 0.0279(11) Uani 1 1 d . . . . .
O16 O 0.3326(2) 0.2000(3) 0.32482(19) 0.0537(17) Uani 1 1 d . . . . .
O17 O 0.29849(19) 0.3015(3) 0.3272(2) 0.067(2) Uani 1 1 d . . . . .
O18 O 0.39446(17) 0.6259(3) 0.12298(15) 0.0338(12) Uani 1 1 d . . . . .
O19 O 0.37835(15) 0.5334(2) 0.15815(13) 0.0234(10) Uani 1 1 d . . . . .
C100 C 0.3849(2) 0.6309(3) 0.33338(17) 0.0179(14) Uani 1 1 d . . . . .
C101 C 0.3810(2) 0.6742(3) 0.36729(18) 0.0200(14) Uani 1 1 d . . . . .
C102 C 0.4208(2) 0.7075(3) 0.38381(18) 0.0209(14) Uani 1 1 d . . . . .
H102 H 0.417081 0.735880 0.406816 0.025 Uiso 1 1 calc R U . . .
C103 C 0.4647(2) 0.6997(4) 0.36725(18) 0.0211(15) Uani 1 1 d . . . . .
C104 C 0.4704(2) 0.6571(4) 0.33334(18) 0.0238(16) Uani 1 1 d . . . . .
H104 H 0.501501 0.651475 0.321884 0.029 Uiso 1 1 calc R U . . .
C105 C 0.4315(2) 0.6239(3) 0.31682(18) 0.0167(14) Uani 1 1 d . . . . .
C106 C 0.4376(2) 0.5825(3) 0.27888(19) 0.0232(15) Uani 1 1 d . . . . .
H10A H 0.419570 0.607023 0.257626 0.028 Uiso 1 1 calc R U . . .
H10B H 0.472155 0.583437 0.271511 0.028 Uiso 1 1 calc R U . . .
C107 C 0.4443(2) 0.4741(3) 0.31521(18) 0.0202(14) Uani 1 1 d . . . . .
H10C H 0.431885 0.498009 0.339206 0.024 Uiso 1 1 calc R U . . .
H10D H 0.479469 0.482934 0.313995 0.024 Uiso 1 1 calc R U . . .
C108 C 0.4366(2) 0.3959(4) 0.32020(18) 0.0194(14) Uani 1 1 d . . . . .
C109 C 0.4744(2) 0.3507(4) 0.32527(18) 0.0255(16) Uani 1 1 d . . . . .
H109 H 0.506406 0.368513 0.324441 0.031 Uiso 1 1 calc R U . . .
C110 C 0.4670(2) 0.2788(4) 0.33166(18) 0.0244(16) Uani 1 1 d . . . . .
C111 C 0.4216(2) 0.2514(4) 0.33193(19) 0.0260(16) Uani 1 1 d . . . . .
H111 H 0.416757 0.202286 0.335327 0.031 Uiso 1 1 calc R U . . .
C112 C 0.3818(2) 0.2968(4) 0.32710(18) 0.0240(15) Uani 1 1 d . . . . .
C113 C 0.3877(2) 0.3706(3) 0.32227(17) 0.0188(14) Uani 1 1 d . . . . .
C114 C 0.4389(2) 0.4750(4) 0.24221(18) 0.0217(15) Uani 1 1 d . . . . .
H11A H 0.473124 0.461459 0.245605 0.026 Uiso 1 1 calc R U . . .
H11B H 0.437345 0.510590 0.220819 0.026 Uiso 1 1 calc R U . . .
C115 C 0.4101(2) 0.4098(4) 0.22919(18) 0.0215(15) Uani 1 1 d . . . . .
H11C H 0.421697 0.393518 0.202979 0.026 Uiso 1 1 calc R U . . .
H11D H 0.414929 0.371233 0.248531 0.026 Uiso 1 1 calc R U . . .
C116 C 0.3278(2) 0.3666(3) 0.21908(19) 0.0219(14) Uani 1 1 d . . . . .
H11E H 0.332105 0.331061 0.240237 0.026 Uiso 1 1 calc R U . . .
H11F H 0.336612 0.344877 0.193418 0.026 Uiso 1 1 calc R U . . .
C117 C 0.2760(2) 0.3907(4) 0.21798(19) 0.0228(15) Uani 1 1 d . . . . .
H11G H 0.271765 0.426140 0.196738 0.027 Uiso 1 1 calc R U . . .
H11H H 0.254659 0.350269 0.212110 0.027 Uiso 1 1 calc R U . . .
C118 C 0.2138(2) 0.4536(3) 0.25603(19) 0.0203(15) Uani 1 1 d . . . . .
H11I H 0.199308 0.450557 0.282820 0.024 Uiso 1 1 calc R U . . .
H11J H 0.192833 0.427344 0.237421 0.024 Uiso 1 1 calc R U . . .
C119 C 0.2167(2) 0.5290(4) 0.24350(18) 0.0228(15) Uani 1 1 d . . . . .
H11K H 0.229342 0.531961 0.216093 0.027 Uiso 1 1 calc R U . . .
H11L H 0.184064 0.550215 0.243854 0.027 Uiso 1 1 calc R U . . .
C120 C 0.2545(2) 0.6434(4) 0.2596(2) 0.0242(16) Uani 1 1 d . . . . .
H12A H 0.277594 0.665990 0.278058 0.029 Uiso 1 1 calc R U . . .
H12B H 0.223011 0.667411 0.262692 0.029 Uiso 1 1 calc R U . . .
C121 C 0.2721(2) 0.6536(4) 0.21769(19) 0.0219(14) Uani 1 1 d . . . . .
C122 C 0.2489(2) 0.6989(4) 0.1930(2) 0.0263(17) Uani 1 1 d . . . . .
H122 H 0.220311 0.721494 0.201920 0.032 Uiso 1 1 calc R U . . .
C123 C 0.2658(3) 0.7130(4) 0.15467(19) 0.0267(16) Uani 1 1 d . . . . .
C124 C 0.3061(2) 0.6804(4) 0.14057(19) 0.0242(15) Uani 1 1 d . . . . .
H124 H 0.318251 0.690615 0.114856 0.029 Uiso 1 1 calc R U . . .
C125 C 0.3291(2) 0.6314(3) 0.16509(18) 0.0209(14) Uani 1 1 d . . . . .
C126 C 0.3142(2) 0.6165(3) 0.20459(18) 0.0199(14) Uani 1 1 d . . . . .
Dy2 Dy 0.32429(2) 0.24161(2) 0.46813(2) 0.01472(7) Uani 1 1 d . . . . .
O2W O 0.27073(16) 0.2649(3) 0.41160(13) 0.0304(12) Uani 1 1 d . . . . .
H2W1 H 0.261296 0.307659 0.395937 0.046 Uiso 1 1 d R U . . .
H2W2 H 0.263797 0.221209 0.398190 0.046 Uiso 1 1 d R U . . .
N21 N 0.41811(17) 0.2395(3) 0.47007(15) 0.0148(11) Uani 1 1 d . . . . .
N22 N 0.35632(17) 0.3177(3) 0.52407(15) 0.0180(12) Uani 1 1 d . . . . .
H22 H 0.343838 0.280237 0.543030 0.027 Uiso 1 1 d R U . . .
N23 N 0.26031(19) 0.3280(3) 0.49439(15) 0.0184(12) Uani 1 1 d . . . . .
H23 H 0.268789 0.360574 0.474024 0.028 Uiso 1 1 d R U . . .
N24 N 0.24469(17) 0.1814(3) 0.48010(15) 0.0153(12) Uani 1 1 d . . . . .
H24 H 0.239183 0.189536 0.455795 0.023 Uiso 1 1 d R U . . .
O21 O 0.34405(15) 0.1504(2) 0.43161(13) 0.0242(11) Uani 1 1 d . . . . .
O22 O 0.34866(15) 0.3344(2) 0.43205(13) 0.0227(11) Uani 1 1 d . . . . .
O23 O 0.33408(15) 0.1718(2) 0.52189(12) 0.0210(10) Uani 1 1 d . . . . .
C200 C 0.3844(2) 0.3779(3) 0.42975(18) 0.0184(14) Uani 1 1 d . . . . .
C201 C 0.3792(2) 0.4518(4) 0.42500(18) 0.0205(14) Uani 1 1 d . . . . .
C202 C 0.4184(2) 0.4973(4) 0.42144(18) 0.0236(15) Uani 1 1 d . . . . .
H202 H 0.413620 0.546443 0.418256 0.028 Uiso 1 1 calc R U . . .
C203 C 0.4641(2) 0.4697(4) 0.4226(2) 0.0261(16) Uani 1 1 d . . . . .
C204 C 0.4717(2) 0.3978(4) 0.42800(19) 0.0242(16) Uani 1 1 d . . . . .
H204 H 0.503702 0.379848 0.429306 0.029 Uiso 1 1 calc R U . . .
C205 C 0.4329(2) 0.3525(4) 0.43143(17) 0.0182(14) Uani 1 1 d . . . . .
C206 C 0.4403(2) 0.2740(3) 0.43500(17) 0.0172(13) Uani 1 1 d . . . . .
H20A H 0.427132 0.251474 0.410838 0.021 Uiso 1 1 calc R U . . .
H20B H 0.475397 0.264587 0.435533 0.021 Uiso 1 1 calc R U . . .
C207 C 0.4345(2) 0.1641(3) 0.47024(17) 0.0175(14) Uani 1 1 d . . . . .
H20C H 0.417091 0.139130 0.491681 0.021 Uiso 1 1 calc R U . . .
H20D H 0.469262 0.163099 0.476927 0.021 Uiso 1 1 calc R U . . .
C208 C 0.4273(2) 0.1238(3) 0.43224(17) 0.0157(14) Uani 1 1 d . . . . .
C209 C 0.4656(2) 0.0888(3) 0.41510(18) 0.0216(15) Uani 1 1 d . . . . .
H209 H 0.496998 0.094141 0.425958 0.026 Uiso 1 1 calc R U . . .
C210 C 0.4590(2) 0.0455(4) 0.38205(19) 0.0236(15) Uani 1 1 d . . . . .
C211 C 0.4145(2) 0.0394(3) 0.36511(18) 0.0213(15) Uani 1 1 d . . . . .
H211 H 0.410133 0.011459 0.342030 0.026 Uiso 1 1 calc R U . . .
C212 C 0.3758(2) 0.0743(3) 0.38194(18) 0.0188(14) Uani 1 1 d . . . . .
C213 C 0.3795(2) 0.1171(3) 0.41592(18) 0.0162(14) Uani 1 1 d . . . . .
C214 C 0.4362(2) 0.2701(4) 0.50817(17) 0.0199(14) Uani 1 1 d . . . . .
H21A H 0.470506 0.283197 0.504884 0.024 Uiso 1 1 calc R U . . .
H21B H 0.434357 0.233662 0.529083 0.024 Uiso 1 1 calc R U . . .
C215 C 0.4083(2) 0.3342(4) 0.52169(18) 0.0204(15) Uani 1 1 d . . . . .
H21C H 0.420123 0.349300 0.548048 0.024 Uiso 1 1 calc R U . . .
H21D H 0.413503 0.373271 0.502788 0.024 Uiso 1 1 calc R U . . .
C216 C 0.3266(2) 0.3801(3) 0.53221(19) 0.0246(15) Uani 1 1 d . . . . .
H21E H 0.332139 0.416068 0.511453 0.029 Uiso 1 1 calc R U . . .
H21F H 0.335807 0.400615 0.558116 0.029 Uiso 1 1 calc R U . . .
C217 C 0.2738(2) 0.3596(4) 0.53285(19) 0.0223(15) Uani 1 1 d . . . . .
H21G H 0.267972 0.325468 0.554482 0.027 Uiso 1 1 calc R U . . .
H21H H 0.253738 0.401786 0.537888 0.027 Uiso 1 1 calc R U . . .
C218 C 0.2112(2) 0.2962(4) 0.49512(19) 0.0232(15) Uani 1 1 d . . . . .
H21I H 0.196768 0.298744 0.468311 0.028 Uiso 1 1 calc R U . . .
H21J H 0.190366 0.323042 0.513528 0.028 Uiso 1 1 calc R U . . .
C219 C 0.2139(2) 0.2204(4) 0.50832(18) 0.0206(15) Uani 1 1 d . . . . .
H21K H 0.227667 0.217508 0.535345 0.025 Uiso 1 1 calc R U . . .
H21L H 0.181117 0.199565 0.508863 0.025 Uiso 1 1 calc R U . . .
C220 C 0.2489(2) 0.1064(3) 0.48994(19) 0.0188(15) Uani 1 1 d . . . . .
H22A H 0.270301 0.083554 0.470318 0.023 Uiso 1 1 calc R U . . .
H22B H 0.216617 0.084380 0.487659 0.023 Uiso 1 1 calc R U . . .
C221 C 0.2684(2) 0.0928(3) 0.53098(17) 0.0157(13) Uani 1 1 d . . . . .
C222 C 0.2433(2) 0.0489(3) 0.55599(19) 0.0194(15) Uani 1 1 d . . . . .
H222 H 0.213161 0.030420 0.547581 0.023 Uiso 1 1 calc R U . . .
C223 C 0.2609(2) 0.0307(3) 0.59332(18) 0.0211(15) Uani 1 1 d . . . . .
C224 C 0.3047(2) 0.0566(3) 0.60562(18) 0.0169(13) Uani 1 1 d . . . . .
H224 H 0.317600 0.043510 0.630666 0.020 Uiso 1 1 calc R U . . .
C225 C 0.3298(2) 0.1018(3) 0.58098(17) 0.0195(14) Uani 1 1 d . . . . .
C226 C 0.3126(2) 0.1247(3) 0.54325(17) 0.0167(14) Uani 1 1 d . . . . .
N25 N 0.3317(2) 0.4848(3) 0.42472(17) 0.0308(14) Uani 1 1 d . . . . .
N26 N 0.3297(2) 0.0638(3) 0.36272(15) 0.0226(12) Uani 1 1 d . . . . .
N28 N 0.3757(2) 0.1279(4) 0.59627(18) 0.0374(17) Uani 1 1 d . . . . .
O24 O 0.32933(19) 0.5479(3) 0.41980(17) 0.0446(14) Uani 1 1 d . . . . .
O25 O 0.2952(2) 0.4489(3) 0.4288(2) 0.072(2) Uani 1 1 d . . . . .
O26 O 0.29194(16) 0.0754(3) 0.38021(14) 0.0331(12) Uani 1 1 d . . . . .
O27 O 0.33063(18) 0.0429(3) 0.32778(14) 0.0360(13) Uani 1 1 d . . . . .
O28 O 0.4092(2) 0.1363(4) 0.5714(2) 0.031(2) Uani 0.696(12) 1 d . . P A 1
O28' O 0.3843(6) 0.2002(9) 0.5852(4) 0.033(6) Uani 0.304(12) 1 d . . P A 2
O29 O 0.38490(18) 0.1244(3) 0.63071(14) 0.0362(13) Uani 1 1 d . . . . .
Br21 Br 0.51758(3) 0.53099(4) 0.41610(3) 0.0505(2) Uani 1 1 d . . . . .
Br22 Br 0.51207(3) -0.00688(5) 0.36267(2) 0.0405(2) Uani 1 1 d . . . . .
Br23 Br 0.22399(3) -0.02764(4) 0.62738(2) 0.02713(16) Uani 1 1 d . . . . .
C1SA C 0.3896(5) 0.8418(5) 0.0778(2) 0.029(3) Uani 0.630(13) 1 d DG U P B 3
C2SA C 0.4048(5) 0.7788(4) 0.0610(3) 0.032(4) Uani 0.630(13) 1 d DG U P B 3
H2SA H 0.404656 0.736878 0.076361 0.038 Uiso 0.630(13) 1 calc R U P B 3
C3SA C 0.4203(4) 0.7771(5) 0.0218(3) 0.044(4) Uani 0.630(13) 1 d DG U P B 3
H3SA H 0.430670 0.733997 0.010366 0.053 Uiso 0.630(13) 1 calc R U P B 3
C4SA C 0.4205(5) 0.8384(6) -0.0006(2) 0.049(6) Uani 0.630(13) 1 d DG U P B 3
H4SA H 0.431098 0.837244 -0.027433 0.059 Uiso 0.630(13) 1 calc R U P B 3
C5SA C 0.4053(5) 0.9015(5) 0.0161(2) 0.048(4) Uani 0.630(13) 1 d DG U P B 3
H5SA H 0.405510 0.943373 0.000763 0.057 Uiso 0.630(13) 1 calc R U P B 3
C6SA C 0.3899(3) 0.9032(4) 0.0553(2) 0.034(3) Uani 0.630(13) 1 d DG U P B 3
H6SA H 0.379496 0.946256 0.066758 0.041 Uiso 0.630(13) 1 calc R U P B 3
C7SA C 0.3731(5) 0.8441(8) 0.1202(3) 0.048(4) Uani 0.630(13) 1 d D U P B 3
H7S1 H 0.363724 0.892318 0.127100 0.072 Uiso 0.630(13) 1 calc R U P B 3
H7S2 H 0.345329 0.812743 0.123616 0.072 Uiso 0.630(13) 1 calc R U P B 3
H7S3 H 0.399410 0.828785 0.137581 0.072 Uiso 0.630(13) 1 calc R U P B 3
C1SB C 0.3950(9) 0.8433(8) 0.0647(4) 0.045(7) Uani 0.370(13) 1 d DG U P B 4
C2SB C 0.4008(9) 0.7710(9) 0.0684(4) 0.040(7) Uani 0.370(13) 1 d DG U P B 4
H2SB H 0.394331 0.748566 0.093004 0.048 Uiso 0.370(13) 1 calc R U P B 4
C3SB C 0.4160(7) 0.7314(7) 0.0360(4) 0.040(6) Uiso 0.370(13) 1 d DG . P B 4
H3SB H 0.419893 0.681956 0.038558 0.048 Uiso 0.370(13) 1 calc R U P B 4
C4SB C 0.4254(7) 0.7642(9) 0.0000(4) 0.041(7) Uani 0.370(13) 1 d DG U P B 4
H4SB H 0.435752 0.737155 -0.022083 0.050 Uiso 0.370(13) 1 calc R U P B 4
C5SB C 0.4196(9) 0.8366(9) -0.0037(4) 0.039(11) Uiso 0.370(13) 1 d DG . P B 4
H5SB H 0.426051 0.858963 -0.028279 0.047 Uiso 0.370(13) 1 calc R U P B 4
C6SB C 0.4044(8) 0.8761(7) 0.0287(5) 0.042(7) Uani 0.370(13) 1 d DG U P B 4
H6SB H 0.400489 0.925574 0.026167 0.051 Uiso 0.370(13) 1 calc R U P B 4
C7SB C 0.3790(11) 0.8842(15) 0.1003(7) 0.084(11) Uani 0.370(13) 1 d D U P B 4
H7S4 H 0.376465 0.934161 0.093411 0.126 Uiso 0.370(13) 1 calc R U P B 4
H7S5 H 0.347410 0.866921 0.109090 0.126 Uiso 0.370(13) 1 calc R U P B 4
H7S6 H 0.402526 0.878277 0.121720 0.126 Uiso 0.370(13) 1 calc R U P B 4
C8SA C 0.4088(3) 0.1261(3) 0.2215(2) 0.043(3) Uani 0.748(11) 1 d DG U P C 5
C9SA C 0.3983(3) 0.0963(4) 0.18489(19) 0.049(3) Uani 0.748(11) 1 d DG U P C 5
H9SA H 0.390729 0.125628 0.162949 0.059 Uiso 0.748(11) 1 calc R U P C 5
C10A C 0.3989(3) 0.0236(4) 0.18035(19) 0.043(3) Uani 0.748(11) 1 d DG U P C 5
H10E H 0.391760 0.003268 0.155302 0.051 Uiso 0.748(11) 1 calc R U P C 5
C11A C 0.4101(3) -0.0193(3) 0.2124(3) 0.044(3) Uani 0.748(11) 1 d DG U P C 5
H11P H 0.410489 -0.068969 0.209345 0.053 Uiso 0.748(11) 1 calc R U P C 5
C12A C 0.4206(3) 0.0105(4) 0.2491(2) 0.043(4) Uani 0.748(11) 1 d DG U P C 5
H12E H 0.428186 -0.018847 0.271034 0.051 Uiso 0.748(11) 1 calc R U P C 5
C13A C 0.4200(3) 0.0832(5) 0.25364(18) 0.042(3) Uani 0.748(11) 1 d DG U P C 5
H13E H 0.427154 0.103513 0.278681 0.050 Uiso 0.748(11) 1 calc R U P C 5
C8SB C 0.4073(12) 0.0692(6) 0.2215(6) 0.089(16) Uiso 0.252(11) 1 d DG . P C 6
C9SB C 0.3926(11) 0.0727(8) 0.1822(6) 0.029(10) Uiso 0.252(11) 1 d DG . P C 6
H9SB H 0.387510 0.030625 0.167519 0.035 Uiso 0.252(11) 1 calc R U P C 6
C10B C 0.3853(9) 0.1377(11) 0.1643(4) 0.047(10) Uiso 0.252(11) 1 d DG . P C 6
H10F H 0.375173 0.140065 0.137392 0.056 Uiso 0.252(11) 1 calc R U P C 6
C11B C 0.3927(7) 0.1992(8) 0.1857(4) 0.081(17) Uani 0.252(11) 1 d DG U P C 6
H11M H 0.387677 0.243608 0.173500 0.098 Uiso 0.252(11) 1 calc R U P C 6
C14A C 0.4074(4) 0.1957(6) 0.2251(3) 0.085(3) Uani 1 1 d DG U . . .
H14A H 0.417490 0.212966 0.253141 0.127 Uiso 0.748(11) 1 d R U P C 5
H14B H 0.432231 0.220994 0.207483 0.127 Uiso 0.748(11) 1 d R U P C 5
H14C H 0.376515 0.217607 0.219806 0.127 Uiso 0.748(11) 1 d R U P C 5
H12F H 0.410860 0.236616 0.240066 0.102 Uiso 0.252(11) 1 d R U P C 6
C13B C 0.4148(9) 0.1307(7) 0.2430(4) 0.073(17) Uani 0.252(11) 1 d DG U P C 6
H13F H 0.424854 0.128272 0.269865 0.087 Uiso 0.252(11) 1 calc R U P C 6
C14B C 0.420(2) -0.0009(13) 0.2389(13) 0.09(2) Uani 0.252(11) 1 d D U P C 6
H144 H 0.429327 0.005164 0.266690 0.134 Uiso 0.252(11) 1 calc R U P C 6
H145 H 0.391378 -0.031781 0.237605 0.134 Uiso 0.252(11) 1 calc R U P C 6
H146 H 0.446281 -0.021958 0.223977 0.134 Uiso 0.252(11) 1 calc R U P C 6
C15A C 0.3767(3) 0.9464(6) 0.4675(3) 0.052(4) Uani 0.513(12) 1 d DG U P D 7
C16A C 0.4122(4) 0.9136(6) 0.4450(3) 0.050(6) Uani 0.513(12) 1 d DG U P D 7
H16A H 0.403810 0.889780 0.421238 0.060 Uiso 0.513(12) 1 calc R U P D 7
C17A C 0.4601(4) 0.9156(6) 0.4574(4) 0.059(5) Uani 0.513(12) 1 d DG U P D 7
H17A H 0.484349 0.893172 0.441988 0.071 Uiso 0.513(12) 1 calc R U P D 7
C18A C 0.4724(4) 0.9504(7) 0.4922(4) 0.070(5) Uani 0.513(12) 1 d DG U P D 7
H18A H 0.505097 0.951772 0.500584 0.084 Uiso 0.513(12) 1 calc R U P D 7
C19A C 0.4369(5) 0.9832(7) 0.5146(3) 0.091(8) Uani 0.513(12) 1 d DG U P D 7
H19A H 0.445306 1.006982 0.538430 0.110 Uiso 0.513(12) 1 calc R U P D 7
C20A C 0.3890(4) 0.9812(6) 0.5023(3) 0.063(5) Uani 0.513(12) 1 d DG U P D 7
H20F H 0.364767 1.003592 0.517681 0.075 Uiso 0.513(12) 1 calc R U P D 7
C21A C 0.3261(4) 0.9517(8) 0.4507(4) 0.031(4) Uiso 0.513(12) 1 d D . P D 7
H21M H 0.305204 0.975895 0.469787 0.046 Uiso 0.513(12) 1 calc R U P D 7
H21N H 0.326889 0.978179 0.425822 0.046 Uiso 0.513(12) 1 calc R U P D 7
H21O H 0.313482 0.904303 0.445750 0.046 Uiso 0.513(12) 1 calc R U P D 7
C15B C 0.3591(6) 0.9249(11) 0.4416(5) 0.107(11) Uiso 0.487(12) 1 d DG . P D 8
C16B C 0.4073(6) 0.9048(12) 0.4419(6) 0.089(11) Uiso 0.487(12) 1 d DG . P D 8
H16B H 0.421469 0.884811 0.418915 0.106 Uiso 0.487(12) 1 calc R U P D 8
C17B C 0.4348(5) 0.9141(12) 0.4760(7) 0.118(11) Uiso 0.487(12) 1 d DG . P D 8
H17B H 0.467734 0.900346 0.476297 0.142 Uiso 0.487(12) 1 calc R U P D 8
C18B C 0.4140(7) 0.9434(13) 0.5097(6) 0.148(16) Uiso 0.487(12) 1 d DG . P D 8
H18B H 0.432810 0.949673 0.533028 0.178 Uiso 0.487(12) 1 calc R U P D 8
C19B C 0.3658(8) 0.9634(11) 0.5093(5) 0.129(14) Uiso 0.487(12) 1 d DG . P D 8
H19B H 0.351621 0.983466 0.532377 0.154 Uiso 0.487(12) 1 calc R U P D 8
C20B C 0.3383(5) 0.9542(9) 0.4753(5) 0.067(6) Uiso 0.487(12) 1 d DG . P D 8
H20G H 0.305355 0.967931 0.474995 0.080 Uiso 0.487(12) 1 calc R U P D 8
C21B C 0.3282(12) 0.9034(15) 0.4078(7) 0.27(3) Uani 0.487(12) 1 d D U P D 8
H21P H 0.295438 0.921411 0.411782 0.401 Uiso 0.487(12) 1 calc R U P D 8
H21Q H 0.341465 0.922660 0.383132 0.401 Uiso 0.487(12) 1 calc R U P D 8
H21R H 0.327350 0.851952 0.406141 0.401 Uiso 0.487(12) 1 calc R U P D 8
C22A C 0.4226(4) 0.8181(8) 0.2835(4) 0.039(4) Uani 0.498(14) 1 d DG U P E 9
C23A C 0.3959(5) 0.8367(8) 0.3168(3) 0.039(5) Uiso 0.498(14) 1 d DG . P E 9
H23A H 0.411432 0.857924 0.338837 0.047 Uiso 0.498(14) 1 calc R U P E 9
C24A C 0.3465(5) 0.8241(9) 0.3177(4) 0.072(7) Uiso 0.498(14) 1 d DG . P E 9
H24A H 0.328268 0.836836 0.340469 0.086 Uiso 0.498(14) 1 calc R U P E 9
C25A C 0.3238(4) 0.7930(8) 0.2854(6) 0.103(11) Uani 0.498(14) 1 d DG U P E 9
H25A H 0.290068 0.784478 0.286075 0.124 Uiso 0.498(14) 1 calc R U P E 9
C26A C 0.3505(5) 0.7745(9) 0.2521(5) 0.100(9) Uani 0.498(14) 1 d DG U P E 9
H26A H 0.335033 0.753208 0.230048 0.120 Uiso 0.498(14) 1 calc R U P E 9
C27A C 0.3999(5) 0.7870(9) 0.2512(4) 0.054(7) Uani 0.498(14) 1 d DG U P E 9
H27A H 0.418197 0.774296 0.228416 0.064 Uiso 0.498(14) 1 calc R U P E 9
C28A C 0.4766(5) 0.8236(9) 0.2834(5) 0.040(5) Uani 0.498(14) 1 d D U P E 9
H28A H 0.489138 0.808397 0.257660 0.060 Uiso 0.498(14) 1 calc R U P E 9
H28B H 0.486068 0.872563 0.288285 0.060 Uiso 0.498(14) 1 calc R U P E 9
H28C H 0.489892 0.793541 0.304368 0.060 Uiso 0.498(14) 1 calc R U P E 9
C22B C 0.3667(4) 0.8313(7) 0.3133(3) 0.048(5) Uiso 0.502(14) 1 d DG . P E 10
C23B C 0.3533(5) 0.7952(8) 0.2792(4) 0.063(6) Uani 0.502(14) 1 d DG U P E 10
H23B H 0.320405 0.783112 0.274947 0.075 Uiso 0.502(14) 1 calc R U P E 10
C24B C 0.3879(7) 0.7768(8) 0.2513(4) 0.084(10) Uani 0.502(14) 1 d DG U P E 10
H24B H 0.378782 0.752082 0.227961 0.101 Uiso 0.502(14) 1 calc R U P E 10
C25B C 0.4360(6) 0.7945(8) 0.2575(4) 0.073(6) Uani 0.502(14) 1 d DG U P E 10
H25B H 0.459721 0.781865 0.238391 0.088 Uiso 0.502(14) 1 calc R U P E 10
C26B C 0.4494(4) 0.8306(7) 0.2916(4) 0.056(6) Uani 0.502(14) 1 d DG U P E 10
H26B H 0.482284 0.842677 0.295806 0.068 Uiso 0.502(14) 1 calc R U P E 10
C27B C 0.4147(4) 0.8490(7) 0.3195(3) 0.038(4) Uani 0.502(14) 1 d DG U P E 10
H27B H 0.423908 0.873707 0.342792 0.046 Uiso 0.502(14) 1 calc R U P E 10
C28B C 0.3294(6) 0.8502(9) 0.3432(5) 0.062(6) Uani 0.502(14) 1 d D U P E 10
H28D H 0.344614 0.875312 0.365286 0.094 Uiso 0.502(14) 1 calc R U P E 10
H28E H 0.304987 0.880486 0.330890 0.094 Uiso 0.502(14) 1 calc R U P E 10
H28F H 0.313975 0.807273 0.353137 0.094 Uiso 0.502(14) 1 calc R U P E 10


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O11 2.201(4) . ?
Dy1 O12 2.245(4) . ?
Dy1 O13 2.252(4) . ?
Dy1 O1W 2.460(4) . ?
Dy1 N14 2.511(5) . ?
Dy1 N12 2.537(5) . ?
Dy1 N13 2.558(5) . ?
Dy1 N11 2.603(5) . ?
Br11 C110 1.899(7) . ?
Br12 C103 1.899(6) . ?
Br13 C123 1.897(7) . ?
N11 C114 1.489(8) . ?
N11 C106 1.493(8) . ?
N11 C107 1.496(7) . ?
N12 C116 1.468(8) . ?
N12 C115 1.469(7) . ?
N12 H12 1.0000 . ?
N13 C117 1.472(8) . ?
N13 C118 1.489(8) . ?
N13 H13A 1.0000 . ?
N14 C120 1.480(9) . ?
N14 C119 1.486(8) . ?
N14 H14 0.8818 . ?
N15 O15 1.236(6) . ?
N15 O14 1.245(6) . ?
N15 C101 1.445(8) . ?
N16 O16 1.221(8) . ?
N16 O17 1.236(8) . ?
N16 C112 1.439(8) . ?
N17 O18 1.236(7) . ?
N17 O19 1.238(7) . ?
N17 C125 1.447(8) . ?
O1W H1W1 1.0059 . ?
O1W H1W2 0.9383 . ?
O11 C100 1.305(7) . ?
O12 C113 1.299(7) . ?
O13 C126 1.297(7) . ?
C100 C105 1.413(8) . ?
C100 C101 1.413(9) . ?
C101 C102 1.388(8) . ?
C102 C103 1.346(9) . ?
C102 H102 0.9500 . ?
C103 C104 1.410(9) . ?
C104 C105 1.369(9) . ?
C104 H104 0.9500 . ?
C105 C106 1.511(9) . ?
C106 H10A 0.9900 . ?
C106 H10B 0.9900 . ?
C107 C108 1.511(9) . ?
C107 H10C 0.9900 . ?
C107 H10D 0.9900 . ?
C108 C109 1.366(9) . ?
C108 C113 1.439(9) . ?
C109 C110 1.398(10) . ?
C109 H109 0.9500 . ?
C110 C111 1.364(9) . ?
C111 C112 1.408(9) . ?
C111 H111 0.9500 . ?
C112 C113 1.423(9) . ?
C114 C115 1.537(9) . ?
C114 H11A 0.9900 . ?
C114 H11B 0.9900 . ?
C115 H11C 0.9900 . ?
C115 H11D 0.9900 . ?
C116 C117 1.506(8) . ?
C116 H11E 0.9900 . ?
C116 H11F 0.9900 . ?
C117 H11G 0.9900 . ?
C117 H11H 0.9900 . ?
C118 C119 1.497(9) . ?
C118 H11I 0.9900 . ?
C118 H11J 0.9900 . ?
C119 H11K 0.9900 . ?
C119 H11L 0.9900 . ?
C120 C121 1.508(9) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C121 C122 1.360(9) . ?
C121 C126 1.434(8) . ?
C122 C123 1.400(9) . ?
C122 H122 0.9500 . ?
C123 C124 1.364(9) . ?
C124 C125 1.399(9) . ?
C124 H124 0.9500 . ?
C125 C126 1.422(8) . ?
Dy2 O21 2.196(4) . ?
Dy2 O22 2.247(4) . ?
Dy2 O23 2.263(4) . ?
Dy2 O2W 2.456(4) . ?
Dy2 N24 2.517(5) . ?
Dy2 N22 2.538(5) . ?
Dy2 N23 2.573(5) . ?
Dy2 N21 2.601(5) . ?
O2W H2W1 1.0038 . ?
O2W H2W2 0.9648 . ?
N21 C206 1.485(7) . ?
N21 C214 1.496(7) . ?
N21 C207 1.504(7) . ?
N22 C216 1.470(8) . ?
N22 C215 1.476(7) . ?
N22 H22 1.0179 . ?
N23 C217 1.478(8) . ?
N23 C218 1.488(8) . ?
N23 H23 0.9546 . ?
N24 C220 1.468(8) . ?
N24 C219 1.478(7) . ?
N24 H24 0.8478 . ?
O21 C213 1.282(7) . ?
O22 C200 1.293(7) . ?
O23 C226 1.294(7) . ?
C200 C201 1.421(9) . ?
C200 C205 1.430(9) . ?
C201 C202 1.394(9) . ?
C201 N25 1.457(8) . ?
C202 C203 1.371(9) . ?
C202 H202 0.9500 . ?
C203 C204 1.395(9) . ?
C203 Br21 1.898(7) . ?
C204 C205 1.382(9) . ?
C204 H204 0.9500 . ?
C205 C206 1.511(9) . ?
C206 H20A 0.9900 . ?
C206 H20B 0.9900 . ?
C207 C208 1.506(8) . ?
C207 H20C 0.9900 . ?
C207 H20D 0.9900 . ?
C208 C209 1.380(9) . ?
C208 C213 1.440(8) . ?
C209 C210 1.397(9) . ?
C209 H209 0.9500 . ?
C210 C211 1.363(9) . ?
C210 Br22 1.893(6) . ?
C211 C212 1.384(9) . ?
C211 H211 0.9500 . ?
C212 C213 1.409(8) . ?
C212 N26 1.445(8) . ?
C214 C215 1.512(9) . ?
C214 H21A 0.9900 . ?
C214 H21B 0.9900 . ?
C215 H21C 0.9900 . ?
C215 H21D 0.9900 . ?
C216 C217 1.514(9) . ?
C216 H21E 0.9900 . ?
C216 H21F 0.9900 . ?
C217 H21G 0.9900 . ?
C217 H21H 0.9900 . ?
C218 C219 1.510(9) . ?
C218 H21I 0.9900 . ?
C218 H21J 0.9900 . ?
C219 H21K 0.9900 . ?
C219 H21L 0.9900 . ?
C220 C221 1.508(8) . ?
C220 H22A 0.9900 . ?
C220 H22B 0.9900 . ?
C221 C222 1.375(9) . ?
C221 C226 1.427(8) . ?
C222 C223 1.393(9) . ?
C222 H222 0.9500 . ?
C223 C224 1.374(9) . ?
C223 Br23 1.897(6) . ?
C224 C225 1.383(9) . ?
C224 H224 0.9500 . ?
C225 C226 1.427(8) . ?
C225 N28 1.459(8) . ?
N25 O24 1.212(7) . ?
N25 O25 1.228(7) . ?
N26 O26 1.223(7) . ?
N26 O27 1.244(6) . ?
N28 O29 1.191(7) . ?
N28 O28 1.262(8) . ?
N28 O28' 1.445(17) . ?
C1SA C2SA 1.3900 . ?
C1SA C6SA 1.3900 . ?
C1SA C7SA 1.504(11) . ?
C2SA C3SA 1.3900 . ?
C2SA H2SA 0.9500 . ?
C3SA C4SA 1.3900 . ?
C3SA H3SA 0.9500 . ?
C4SA C5SA 1.3900 . ?
C4SA H4SA 0.9500 . ?
C5SA C6SA 1.3900 . ?
C5SA H5SA 0.9500 . ?
C6SA H6SA 0.9500 . ?
C7SA H7S1 0.9800 . ?
C7SA H7S2 0.9800 . ?
C7SA H7S3 0.9800 . ?
C1SB C2SB 1.3900 . ?
C1SB C6SB 1.3900 . ?
C1SB C7SB 1.497(14) . ?
C2SB C3SB 1.3900 . ?
C2SB H2SB 0.9500 . ?
C3SB C4SB 1.3900 . ?
C3SB H3SB 0.9500 . ?
C4SB C5SB 1.3900 . ?
C4SB H4SB 0.9500 . ?
C5SB C6SB 1.3900 . ?
C5SB H5SB 0.9500 . ?
C6SB H6SB 0.9500 . ?
C7SB H7S4 0.9800 . ?
C7SB H7S5 0.9800 . ?
C7SB H7S6 0.9800 . ?
C8SA C14A 1.329(12) . ?
C8SA C9SA 1.3900 . ?
C8SA C13A 1.3900 . ?
C9SA C10A 1.3900 . ?
C9SA H9SA 0.9500 . ?
C10A C11A 1.3900 . ?
C10A H10E 0.9500 . ?
C11A C12A 1.3900 . ?
C11A H11P 0.9500 . ?
C12A C13A 1.3900 . ?
C12A H12E 0.9500 . ?
C13A H13E 0.9500 . ?
C8SB C9SB 1.3900 . ?
C8SB C13B 1.3900 . ?
C8SB C14B 1.494(15) . ?
C9SB C10B 1.3900 . ?
C9SB H9SB 0.9500 . ?
C10B C11B 1.3900 . ?
C10B H10F 0.9500 . ?
C11B C14A 1.3900 . ?
C11B H11M 0.9500 . ?
C14A C13B 1.3900 . ?
C14A H14A 1.0398 . ?
C14A H14B 1.0274 . ?
C14A H14C 0.9695 . ?
C14A H12F 0.9327 . ?
C13B H13F 0.9500 . ?
C14B H144 0.9800 . ?
C14B H145 0.9800 . ?
C14B H146 0.9800 . ?
C15A C16A 1.3900 . ?
C15A C20A 1.3900 . ?
C15A C21A 1.516(12) . ?
C16A C17A 1.3900 . ?
C16A H16A 0.9500 . ?
C17A C18A 1.3900 . ?
C17A H17A 0.9500 . ?
C18A C19A 1.3900 . ?
C18A H18A 0.9500 . ?
C19A C20A 1.3900 . ?
C19A H19A 0.9500 . ?
C20A H20F 0.9500 . ?
C21A H21M 0.9800 . ?
C21A H21N 0.9800 . ?
C21A H21O 0.9800 . ?
C15B C16B 1.3900 . ?
C15B C20B 1.3900 . ?
C15B C21B 1.481(15) . ?
C16B C17B 1.3900 . ?
C16B H16B 0.9500 . ?
C17B C18B 1.3900 . ?
C17B H17B 0.9500 . ?
C18B C19B 1.3900 . ?
C18B H18B 0.9500 . ?
C19B C20B 1.3900 . ?
C19B H19B 0.9500 . ?
C20B H20G 0.9500 . ?
C21B H21P 0.9800 . ?
C21B H21Q 0.9800 . ?
C21B H21R 0.9800 . ?
C22A C23A 1.3900 . ?
C22A C27A 1.3900 . ?
C22A C28A 1.499(12) . ?
C23A C24A 1.3900 . ?
C23A H23A 0.9500 . ?
C24A C25A 1.3900 . ?
C24A H24A 0.9500 . ?
C25A C26A 1.3900 . ?
C25A H25A 0.9500 . ?
C26A C27A 1.3900 . ?
C26A H26A 0.9500 . ?
C27A H27A 0.9500 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C22B C23B 1.3900 . ?
C22B C27B 1.3900 . ?
C22B C28B 1.488(13) . ?
C23B C24B 1.3900 . ?
C23B H23B 0.9500 . ?
C24B C25B 1.3900 . ?
C24B H24B 0.9500 . ?
C25B C26B 1.3900 . ?
C25B H25B 0.9500 . ?
C26B C27B 1.3900 . ?
C26B H26B 0.9500 . ?
C27B H27B 0.9500 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?

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
O11 Dy1 O12 103.46(17) . . ?
O11 Dy1 O13 88.55(16) . . ?
O12 Dy1 O13 148.96(15) . . ?
O11 Dy1 O1W 82.11(16) . . ?
O12 Dy1 O1W 67.40(15) . . ?
O13 Dy1 O1W 143.42(15) . . ?
O11 Dy1 N14 86.08(17) . . ?
O12 Dy1 N14 135.44(17) . . ?
O13 Dy1 N14 72.98(16) . . ?
O1W Dy1 N14 71.15(16) . . ?
O11 Dy1 N12 141.47(16) . . ?
O12 Dy1 N12 81.54(17) . . ?
O13 Dy1 N12 71.79(17) . . ?
O1W Dy1 N12 132.71(17) . . ?
N14 Dy1 N12 117.35(17) . . ?
O11 Dy1 N13 149.91(16) . . ?
O12 Dy1 N13 85.01(18) . . ?
O13 Dy1 N13 98.89(17) . . ?
O1W Dy1 N13 74.56(16) . . ?
N14 Dy1 N13 68.68(19) . . ?
N12 Dy1 N13 67.79(16) . . ?
O11 Dy1 N11 75.56(16) . . ?
O12 Dy1 N11 74.09(16) . . ?
O13 Dy1 N11 81.63(15) . . ?
O1W Dy1 N11 128.98(15) . . ?
N14 Dy1 N11 148.97(17) . . ?
N12 Dy1 N11 69.13(16) . . ?
N13 Dy1 N11 134.23(16) . . ?
C114 N11 C106 106.5(5) . . ?
C114 N11 C107 111.4(5) . . ?
C106 N11 C107 107.1(5) . . ?
C114 N11 Dy1 110.3(4) . . ?
C106 N11 Dy1 108.1(4) . . ?
C107 N11 Dy1 113.1(4) . . ?
C116 N12 C115 113.1(5) . . ?
C116 N12 Dy1 113.4(4) . . ?
C115 N12 Dy1 115.2(4) . . ?
C116 N12 H12 104.6 . . ?
C115 N12 H12 104.6 . . ?
Dy1 N12 H12 104.6 . . ?
C117 N13 C118 112.3(5) . . ?
C117 N13 Dy1 112.0(4) . . ?
C118 N13 Dy1 112.8(4) . . ?
C117 N13 H13A 106.4 . . ?
C118 N13 H13A 106.4 . . ?
Dy1 N13 H13A 106.4 . . ?
C120 N14 C119 113.1(5) . . ?
C120 N14 Dy1 113.8(4) . . ?
C119 N14 Dy1 112.2(4) . . ?
C120 N14 H14 113.8 . . ?
C119 N14 H14 102.9 . . ?
Dy1 N14 H14 100.0 . . ?
O15 N15 O14 121.9(5) . . ?
O15 N15 C101 120.4(5) . . ?
O14 N15 C101 117.7(5) . . ?
O16 N16 O17 122.0(6) . . ?
O16 N16 C112 118.7(6) . . ?
O17 N16 C112 119.3(7) . . ?
O18 N17 O19 122.4(6) . . ?
O18 N17 C125 118.1(5) . . ?
O19 N17 C125 119.4(5) . . ?
Dy1 O1W H1W1 106.4 . . ?
Dy1 O1W H1W2 124.4 . . ?
H1W1 O1W H1W2 100.1 . . ?
C100 O11 Dy1 143.2(4) . . ?
C113 O12 Dy1 140.5(4) . . ?
C126 O13 Dy1 142.5(4) . . ?
O11 C100 C105 120.9(6) . . ?
O11 C100 C101 122.7(6) . . ?
C105 C100 C101 116.4(6) . . ?
C102 C101 C100 122.0(6) . . ?
C102 C101 N15 116.1(6) . . ?
C100 C101 N15 121.8(6) . . ?
C103 C102 C101 120.0(6) . . ?
C103 C102 H102 120.0 . . ?
C101 C102 H102 120.0 . . ?
C102 C103 C104 120.2(6) . . ?
C102 C103 Br12 120.9(5) . . ?
C104 C103 Br12 118.8(5) . . ?
C105 C104 C103 120.4(6) . . ?
C105 C104 H104 119.8 . . ?
C103 C104 H104 119.8 . . ?
C104 C105 C100 121.1(6) . . ?
C104 C105 C106 119.8(6) . . ?
C100 C105 C106 119.1(5) . . ?
N11 C106 C105 116.6(5) . . ?
N11 C106 H10A 108.2 . . ?
C105 C106 H10A 108.2 . . ?
N11 C106 H10B 108.2 . . ?
C105 C106 H10B 108.2 . . ?
H10A C106 H10B 107.3 . . ?
N11 C107 C108 116.6(5) . . ?
N11 C107 H10C 108.1 . . ?
C108 C107 H10C 108.1 . . ?
N11 C107 H10D 108.1 . . ?
C108 C107 H10D 108.1 . . ?
H10C C107 H10D 107.3 . . ?
C109 C108 C113 120.5(6) . . ?
C109 C108 C107 121.6(6) . . ?
C113 C108 C107 117.8(6) . . ?
C108 C109 C110 121.5(6) . . ?
C108 C109 H109 119.3 . . ?
C110 C109 H109 119.3 . . ?
C111 C110 C109 120.6(6) . . ?
C111 C110 Br11 119.4(5) . . ?
C109 C110 Br11 120.0(5) . . ?
C110 C111 C112 119.3(7) . . ?
C110 C111 H111 120.4 . . ?
C112 C111 H111 120.4 . . ?
C111 C112 C113 121.9(6) . . ?
C111 C112 N16 116.4(6) . . ?
C113 C112 N16 121.7(6) . . ?
O12 C113 C112 123.8(6) . . ?
O12 C113 C108 120.0(6) . . ?
C112 C113 C108 116.2(6) . . ?
N11 C114 C115 114.2(5) . . ?
N11 C114 H11A 108.7 . . ?
C115 C114 H11A 108.7 . . ?
N11 C114 H11B 108.7 . . ?
C115 C114 H11B 108.7 . . ?
H11A C114 H11B 107.6 . . ?
N12 C115 C114 109.3(5) . . ?
N12 C115 H11C 109.8 . . ?
C114 C115 H11C 109.8 . . ?
N12 C115 H11D 109.8 . . ?
C114 C115 H11D 109.8 . . ?
H11C C115 H11D 108.3 . . ?
N12 C116 C117 108.6(5) . . ?
N12 C116 H11E 110.0 . . ?
C117 C116 H11E 110.0 . . ?
N12 C116 H11F 110.0 . . ?
C117 C116 H11F 110.0 . . ?
H11E C116 H11F 108.3 . . ?
N13 C117 C116 109.6(5) . . ?
N13 C117 H11G 109.7 . . ?
C116 C117 H11G 109.7 . . ?
N13 C117 H11H 109.7 . . ?
C116 C117 H11H 109.7 . . ?
H11G C117 H11H 108.2 . . ?
N13 C118 C119 110.2(5) . . ?
N13 C118 H11I 109.6 . . ?
C119 C118 H11I 109.6 . . ?
N13 C118 H11J 109.6 . . ?
C119 C118 H11J 109.6 . . ?
H11I C118 H11J 108.1 . . ?
N14 C119 C118 110.0(5) . . ?
N14 C119 H11K 109.7 . . ?
C118 C119 H11K 109.7 . . ?
N14 C119 H11L 109.7 . . ?
C118 C119 H11L 109.7 . . ?
H11K C119 H11L 108.2 . . ?
N14 C120 C121 113.3(6) . . ?
N14 C120 H12A 108.9 . . ?
C121 C120 H12A 108.9 . . ?
N14 C120 H12B 108.9 . . ?
C121 C120 H12B 108.9 . . ?
H12A C120 H12B 107.7 . . ?
C122 C121 C126 120.5(6) . . ?
C122 C121 C120 120.2(6) . . ?
C126 C121 C120 119.3(6) . . ?
C121 C122 C123 121.9(6) . . ?
C121 C122 H122 119.0 . . ?
C123 C122 H122 119.0 . . ?
C124 C123 C122 120.6(6) . . ?
C124 C123 Br13 120.0(5) . . ?
C122 C123 Br13 119.4(5) . . ?
C123 C124 C125 118.0(6) . . ?
C123 C124 H124 121.0 . . ?
C125 C124 H124 121.0 . . ?
C124 C125 C126 123.6(6) . . ?
C124 C125 N17 116.2(5) . . ?
C126 C125 N17 120.2(6) . . ?
O13 C126 C125 123.0(6) . . ?
O13 C126 C121 121.8(6) . . ?
C125 C126 C121 115.3(6) . . ?
O21 Dy2 O22 103.96(17) . . ?
O21 Dy2 O23 87.49(17) . . ?
O22 Dy2 O23 149.11(15) . . ?
O21 Dy2 O2W 81.82(17) . . ?
O22 Dy2 O2W 67.66(16) . . ?
O23 Dy2 O2W 143.12(15) . . ?
O21 Dy2 N24 87.11(17) . . ?
O22 Dy2 N24 134.99(16) . . ?
O23 Dy2 N24 73.15(16) . . ?
O2W Dy2 N24 71.15(16) . . ?
O21 Dy2 N22 141.24(16) . . ?
O22 Dy2 N22 81.36(17) . . ?
O23 Dy2 N22 72.35(16) . . ?
O2W Dy2 N22 133.28(17) . . ?
N24 Dy2 N22 116.51(16) . . ?
O21 Dy2 N23 150.27(16) . . ?
O22 Dy2 N23 83.84(17) . . ?
O23 Dy2 N23 100.42(16) . . ?
O2W Dy2 N23 74.68(16) . . ?
N24 Dy2 N23 68.34(17) . . ?
N22 Dy2 N23 67.76(16) . . ?
O21 Dy2 N21 75.69(16) . . ?
O22 Dy2 N21 74.05(15) . . ?
O23 Dy2 N21 81.43(15) . . ?
O2W Dy2 N21 128.78(15) . . ?
N24 Dy2 N21 149.87(16) . . ?
N22 Dy2 N21 68.92(15) . . ?
N23 Dy2 N21 133.62(16) . . ?
Dy2 O2W H2W1 135.4 . . ?
Dy2 O2W H2W2 109.2 . . ?
H2W1 O2W H2W2 113.5 . . ?
C206 N21 C214 112.0(5) . . ?
C206 N21 C207 107.4(5) . . ?
C214 N21 C207 105.4(5) . . ?
C206 N21 Dy2 112.7(3) . . ?
C214 N21 Dy2 110.5(3) . . ?
C207 N21 Dy2 108.4(3) . . ?
C216 N22 C215 112.7(5) . . ?
C216 N22 Dy2 113.8(4) . . ?
C215 N22 Dy2 114.9(4) . . ?
C216 N22 H22 104.9 . . ?
C215 N22 H22 120.9 . . ?
Dy2 N22 H22 87.1 . . ?
C217 N23 C218 112.5(5) . . ?
C217 N23 Dy2 112.8(4) . . ?
C218 N23 Dy2 112.1(4) . . ?
C217 N23 H23 107.7 . . ?
C218 N23 H23 120.0 . . ?
Dy2 N23 H23 89.8 . . ?
C220 N24 C219 112.7(5) . . ?
C220 N24 Dy2 114.1(4) . . ?
C219 N24 Dy2 112.5(4) . . ?
C220 N24 H24 114.2 . . ?
C219 N24 H24 115.3 . . ?
Dy2 N24 H24 85.4 . . ?
C213 O21 Dy2 144.3(4) . . ?
C200 O22 Dy2 139.9(4) . . ?
C226 O23 Dy2 142.7(4) . . ?
O22 C200 C201 124.1(6) . . ?
O22 C200 C205 120.2(6) . . ?
C201 C200 C205 115.7(6) . . ?
C202 C201 C200 122.9(6) . . ?
C202 C201 N25 115.9(6) . . ?
C200 C201 N25 121.2(6) . . ?
C203 C202 C201 118.7(6) . . ?
C203 C202 H202 120.6 . . ?
C201 C202 H202 120.6 . . ?
C202 C203 C204 121.2(6) . . ?
C202 C203 Br21 118.9(5) . . ?
C204 C203 Br21 119.9(5) . . ?
C205 C204 C203 120.2(6) . . ?
C205 C204 H204 119.9 . . ?
C203 C204 H204 119.9 . . ?
C204 C205 C200 121.2(6) . . ?
C204 C205 C206 121.1(6) . . ?
C200 C205 C206 117.6(5) . . ?
N21 C206 C205 116.4(5) . . ?
N21 C206 H20A 108.2 . . ?
C205 C206 H20A 108.2 . . ?
N21 C206 H20B 108.2 . . ?
C205 C206 H20B 108.2 . . ?
H20A C206 H20B 107.4 . . ?
N21 C207 C208 116.2(5) . . ?
N21 C207 H20C 108.2 . . ?
C208 C207 H20C 108.2 . . ?
N21 C207 H20D 108.2 . . ?
C208 C207 H20D 108.2 . . ?
H20C C207 H20D 107.4 . . ?
C209 C208 C213 120.3(6) . . ?
C209 C208 C207 120.0(5) . . ?
C213 C208 C207 119.5(5) . . ?
C208 C209 C210 121.1(6) . . ?
C208 C209 H209 119.4 . . ?
C210 C209 H209 119.4 . . ?
C211 C210 C209 120.2(6) . . ?
C211 C210 Br22 120.9(5) . . ?
C209 C210 Br22 118.9(5) . . ?
C210 C211 C212 119.2(6) . . ?
C210 C211 H211 120.4 . . ?
C212 C211 H211 120.4 . . ?
C211 C212 C213 123.7(6) . . ?
C211 C212 N26 115.7(5) . . ?
C213 C212 N26 120.6(6) . . ?
O21 C213 C212 124.4(6) . . ?
O21 C213 C208 120.2(6) . . ?
C212 C213 C208 115.4(5) . . ?
N21 C214 C215 113.7(5) . . ?
N21 C214 H21A 108.8 . . ?
C215 C214 H21A 108.8 . . ?
N21 C214 H21B 108.8 . . ?
C215 C214 H21B 108.8 . . ?
H21A C214 H21B 107.7 . . ?
N22 C215 C214 110.2(5) . . ?
N22 C215 H21C 109.6 . . ?
C214 C215 H21C 109.6 . . ?
N22 C215 H21D 109.6 . . ?
C214 C215 H21D 109.6 . . ?
H21C C215 H21D 108.1 . . ?
N22 C216 C217 109.7(5) . . ?
N22 C216 H21E 109.7 . . ?
C217 C216 H21E 109.7 . . ?
N22 C216 H21F 109.7 . . ?
C217 C216 H21F 109.7 . . ?
H21E C216 H21F 108.2 . . ?
N23 C217 C216 109.7(5) . . ?
N23 C217 H21G 109.7 . . ?
C216 C217 H21G 109.7 . . ?
N23 C217 H21H 109.7 . . ?
C216 C217 H21H 109.7 . . ?
H21G C217 H21H 108.2 . . ?
N23 C218 C219 110.4(5) . . ?
N23 C218 H21I 109.6 . . ?
C219 C218 H21I 109.6 . . ?
N23 C218 H21J 109.6 . . ?
C219 C218 H21J 109.6 . . ?
H21I C218 H21J 108.1 . . ?
N24 C219 C218 108.4(5) . . ?
N24 C219 H21K 110.0 . . ?
C218 C219 H21K 110.0 . . ?
N24 C219 H21L 110.0 . . ?
C218 C219 H21L 110.0 . . ?
H21K C219 H21L 108.4 . . ?
N24 C220 C221 113.7(5) . . ?
N24 C220 H22A 108.8 . . ?
C221 C220 H22A 108.8 . . ?
N24 C220 H22B 108.8 . . ?
C221 C220 H22B 108.8 . . ?
H22A C220 H22B 107.7 . . ?
C222 C221 C226 120.9(5) . . ?
C222 C221 C220 119.1(5) . . ?
C226 C221 C220 120.0(5) . . ?
C221 C222 C223 121.9(6) . . ?
C221 C222 H222 119.1 . . ?
C223 C222 H222 119.1 . . ?
C224 C223 C222 119.6(6) . . ?
C224 C223 Br23 120.2(5) . . ?
C222 C223 Br23 120.2(5) . . ?
C223 C224 C225 119.0(6) . . ?
C223 C224 H224 120.5 . . ?
C225 C224 H224 120.5 . . ?
C224 C225 C226 123.8(6) . . ?
C224 C225 N28 115.9(5) . . ?
C226 C225 N28 120.2(6) . . ?
O23 C226 C221 121.9(5) . . ?
O23 C226 C225 123.6(6) . . ?
C221 C226 C225 114.6(5) . . ?
O24 N25 O25 121.3(6) . . ?
O24 N25 C201 118.5(6) . . ?
O25 N25 C201 120.3(6) . . ?
O26 N26 O27 122.1(5) . . ?
O26 N26 C212 121.0(5) . . ?
O27 N26 C212 116.9(5) . . ?
O29 N28 O28 119.8(6) . . ?
O29 N28 O28' 105.6(8) . . ?
O29 N28 C225 120.8(6) . . ?
O28 N28 C225 116.8(6) . . ?
O28' N28 C225 112.1(8) . . ?
C2SA C1SA C6SA 120.0 . . ?
C2SA C1SA C7SA 120.3(8) . . ?
C6SA C1SA C7SA 119.7(8) . . ?
C3SA C2SA C1SA 120.0 . . ?
C3SA C2SA H2SA 120.0 . . ?
C1SA C2SA H2SA 120.0 . . ?
C2SA C3SA C4SA 120.0 . . ?
C2SA C3SA H3SA 120.0 . . ?
C4SA C3SA H3SA 120.0 . . ?
C3SA C4SA C5SA 120.0 . . ?
C3SA C4SA H4SA 120.0 . . ?
C5SA C4SA H4SA 120.0 . . ?
C6SA C5SA C4SA 120.0 . . ?
C6SA C5SA H5SA 120.0 . . ?
C4SA C5SA H5SA 120.0 . . ?
C5SA C6SA C1SA 120.0 . . ?
C5SA C6SA H6SA 120.0 . . ?
C1SA C6SA H6SA 120.0 . . ?
C1SA C7SA H7S1 109.5 . . ?
C1SA C7SA H7S2 109.5 . . ?
H7S1 C7SA H7S2 109.5 . . ?
C1SA C7SA H7S3 109.5 . . ?
H7S1 C7SA H7S3 109.5 . . ?
H7S2 C7SA H7S3 109.5 . . ?
C2SB C1SB C6SB 120.0 . . ?
C2SB C1SB C7SB 118.4(13) . . ?
C6SB C1SB C7SB 121.6(13) . . ?
C1SB C2SB C3SB 120.0 . . ?
C1SB C2SB H2SB 120.0 . . ?
C3SB C2SB H2SB 120.0 . . ?
C4SB C3SB C2SB 120.0 . . ?
C4SB C3SB H3SB 120.0 . . ?
C2SB C3SB H3SB 120.0 . . ?
C3SB C4SB C5SB 120.0 . . ?
C3SB C4SB H4SB 120.0 . . ?
C5SB C4SB H4SB 120.0 . . ?
C6SB C5SB C4SB 120.0 . . ?
C6SB C5SB H5SB 120.0 . . ?
C4SB C5SB H5SB 120.0 . . ?
C5SB C6SB C1SB 120.0 . . ?
C5SB C6SB H6SB 120.0 . . ?
C1SB C6SB H6SB 120.0 . . ?
C1SB C7SB H7S4 109.5 . . ?
C1SB C7SB H7S5 109.5 . . ?
H7S4 C7SB H7S5 109.5 . . ?
C1SB C7SB H7S6 109.5 . . ?
H7S4 C7SB H7S6 109.5 . . ?
H7S5 C7SB H7S6 109.5 . . ?
C14A C8SA C9SA 118.6(8) . . ?
C14A C8SA C13A 121.4(8) . . ?
C9SA C8SA C13A 120.0 . . ?
C10A C9SA C8SA 120.0 . . ?
C10A C9SA H9SA 120.0 . . ?
C8SA C9SA H9SA 120.0 . . ?
C9SA C10A C11A 120.0 . . ?
C9SA C10A H10E 120.0 . . ?
C11A C10A H10E 120.0 . . ?
C12A C11A C10A 120.0 . . ?
C12A C11A H11P 120.0 . . ?
C10A C11A H11P 120.0 . . ?
C11A C12A C13A 120.0 . . ?
C11A C12A H12E 120.0 . . ?
C13A C12A H12E 120.0 . . ?
C12A C13A C8SA 120.0 . . ?
C12A C13A H13E 120.0 . . ?
C8SA C13A H13E 120.0 . . ?
C9SB C8SB C13B 120.0 . . ?
C9SB C8SB C14B 119.0(15) . . ?
C13B C8SB C14B 120.7(15) . . ?
C8SB C9SB C10B 120.0 . . ?
C8SB C9SB H9SB 120.0 . . ?
C10B C9SB H9SB 120.0 . . ?
C11B C10B C9SB 120.0 . . ?
C11B C10B H10F 120.0 . . ?
C9SB C10B H10F 120.0 . . ?
C10B C11B C14A 120.0 . . ?
C10B C11B H11M 120.0 . . ?
C14A C11B H11M 120.0 . . ?
C11B C14A C13B 120.0 . . ?
C8SA C14A H14A 112.9 . . ?
C8SA C14A H14B 113.3 . . ?
H14A C14A H14B 101.4 . . ?
C8SA C14A H14C 115.9 . . ?
H14A C14A H14C 105.5 . . ?
H14B C14A H14C 106.5 . . ?
C11B C14A H12F 120.5 . . ?
C13B C14A H12F 119.4 . . ?
C14A C13B C8SB 120.0 . . ?
C14A C13B H13F 120.0 . . ?
C8SB C13B H13F 120.0 . . ?
C8SB C14B H144 109.5 . . ?
C8SB C14B H145 109.5 . . ?
H144 C14B H145 109.5 . . ?
C8SB C14B H146 109.5 . . ?
H144 C14B H146 109.5 . . ?
H145 C14B H146 109.5 . . ?
C16A C15A C20A 120.0 . . ?
C16A C15A C21A 118.8(9) . . ?
C20A C15A C21A 120.7(9) . . ?
C15A C16A C17A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C18A C17A C16A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C17A C18A C19A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C20A C19A C18A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C19A C20A C15A 120.0 . . ?
C19A C20A H20F 120.0 . . ?
C15A C20A H20F 120.0 . . ?
C15A C21A H21M 109.5 . . ?
C15A C21A H21N 109.5 . . ?
H21M C21A H21N 109.5 . . ?
C15A C21A H21O 109.5 . . ?
H21M C21A H21O 109.5 . . ?
H21N C21A H21O 109.5 . . ?
C16B C15B C20B 120.0 . . ?
C16B C15B C21B 119.1(14) . . ?
C20B C15B C21B 120.0(14) . . ?
C15B C16B C17B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C17B C16B H16B 120.0 . . ?
C18B C17B C16B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C17B C18B C19B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C19B C18B H18B 120.0 . . ?
C20B C19B C18B 120.0 . . ?
C20B C19B H19B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C19B C20B C15B 120.0 . . ?
C19B C20B H20G 120.0 . . ?
C15B C20B H20G 120.0 . . ?
C15B C21B H21P 109.5 . . ?
C15B C21B H21Q 109.5 . . ?
H21P C21B H21Q 109.5 . . ?
C15B C21B H21R 109.5 . . ?
H21P C21B H21R 109.5 . . ?
H21Q C21B H21R 109.5 . . ?
C23A C22A C27A 120.0 . . ?
C23A C22A C28A 120.9(10) . . ?
C27A C22A C28A 118.7(9) . . ?
C24A C23A C22A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C24A C25A C26A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C27A C26A C25A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C26A C27A C22A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C22A C27A H27A 120.0 . . ?
C22A C28A H28A 109.5 . . ?
C22A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C22A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C23B C22B C27B 120.0 . . ?
C23B C22B C28B 119.6(10) . . ?
C27B C22B C28B 120.4(10) . . ?
C24B C23B C22B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C23B C24B C25B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
C26B C25B C24B 120.0 . . ?
C26B C25B H25B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C25B C26B C27B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
C27B C26B H26B 120.0 . . ?
C26B C27B C22B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C22B C27B H27B 120.0 . . ?
C22B C28B H28D 109.5 . . ?
C22B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C22B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?

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
Dy1 O11 C100 C105 24.7(10) . . . . ?
Dy1 O11 C100 C101 -154.5(5) . . . . ?
O11 C100 C101 C102 178.5(6) . . . . ?
C105 C100 C101 C102 -0.8(9) . . . . ?
O11 C100 C101 N15 -2.2(10) . . . . ?
C105 C100 C101 N15 178.6(6) . . . . ?
O15 N15 C101 C102 158.7(6) . . . . ?
O14 N15 C101 C102 -20.3(8) . . . . ?
O15 N15 C101 C100 -20.7(9) . . . . ?
O14 N15 C101 C100 160.3(6) . . . . ?
C100 C101 C102 C103 0.8(10) . . . . ?
N15 C101 C102 C103 -178.6(6) . . . . ?
C101 C102 C103 C104 -0.6(10) . . . . ?
C101 C102 C103 Br12 175.2(5) . . . . ?
C102 C103 C104 C105 0.5(10) . . . . ?
Br12 C103 C104 C105 -175.4(5) . . . . ?
C103 C104 C105 C100 -0.5(10) . . . . ?
C103 C104 C105 C106 175.8(6) . . . . ?
O11 C100 C105 C104 -178.7(6) . . . . ?
C101 C100 C105 C104 0.6(9) . . . . ?
O11 C100 C105 C106 5.0(9) . . . . ?
C101 C100 C105 C106 -175.7(6) . . . . ?
C114 N11 C106 C105 -170.2(5) . . . . ?
C107 N11 C106 C105 -50.8(7) . . . . ?
Dy1 N11 C106 C105 71.4(6) . . . . ?
C104 C105 C106 N11 125.1(6) . . . . ?
C100 C105 C106 N11 -58.5(8) . . . . ?
C114 N11 C107 C108 -58.7(7) . . . . ?
C106 N11 C107 C108 -174.8(5) . . . . ?
Dy1 N11 C107 C108 66.2(6) . . . . ?
N11 C107 C108 C109 127.0(6) . . . . ?
N11 C107 C108 C113 -57.3(8) . . . . ?
C113 C108 C109 C110 1.5(10) . . . . ?
C107 C108 C109 C110 177.1(6) . . . . ?
C108 C109 C110 C111 1.8(10) . . . . ?
C108 C109 C110 Br11 -176.4(5) . . . . ?
C109 C110 C111 C112 -2.3(10) . . . . ?
Br11 C110 C111 C112 176.0(5) . . . . ?
C110 C111 C112 C113 -0.5(10) . . . . ?
C110 C111 C112 N16 177.8(6) . . . . ?
O16 N16 C112 C111 -8.7(9) . . . . ?
O17 N16 C112 C111 170.8(7) . . . . ?
O16 N16 C112 C113 169.7(6) . . . . ?
O17 N16 C112 C113 -10.9(10) . . . . ?
Dy1 O12 C113 C112 -133.7(6) . . . . ?
Dy1 O12 C113 C108 45.3(9) . . . . ?
C111 C112 C113 O12 -177.4(6) . . . . ?
N16 C112 C113 O12 4.4(10) . . . . ?
C111 C112 C113 C108 3.6(9) . . . . ?
N16 C112 C113 C108 -174.6(6) . . . . ?
C109 C108 C113 O12 176.9(6) . . . . ?
C107 C108 C113 O12 1.2(8) . . . . ?
C109 C108 C113 C112 -4.1(9) . . . . ?
C107 C108 C113 C112 -179.8(5) . . . . ?
C106 N11 C114 C115 -156.6(5) . . . . ?
C107 N11 C114 C115 87.0(6) . . . . ?
Dy1 N11 C114 C115 -39.5(6) . . . . ?
C116 N12 C115 C114 -173.3(5) . . . . ?
Dy1 N12 C115 C114 -40.6(6) . . . . ?
N11 C114 C115 N12 54.4(7) . . . . ?
C115 N12 C116 C117 179.0(5) . . . . ?
Dy1 N12 C116 C117 45.4(6) . . . . ?
C118 N13 C117 C116 173.7(5) . . . . ?
Dy1 N13 C117 C116 45.5(6) . . . . ?
N12 C116 C117 N13 -60.8(7) . . . . ?
C117 N13 C118 C119 -89.2(6) . . . . ?
Dy1 N13 C118 C119 38.5(6) . . . . ?
C120 N14 C119 C118 178.6(5) . . . . ?
Dy1 N14 C119 C118 48.3(6) . . . . ?
N13 C118 C119 N14 -58.0(6) . . . . ?
C119 N14 C120 C121 -55.8(7) . . . . ?
Dy1 N14 C120 C121 73.7(6) . . . . ?
N14 C120 C121 C122 130.5(7) . . . . ?
N14 C120 C121 C126 -51.1(8) . . . . ?
C126 C121 C122 C123 -2.4(11) . . . . ?
C120 C121 C122 C123 176.0(7) . . . . ?
C121 C122 C123 C124 1.3(11) . . . . ?
C121 C122 C123 Br13 -178.1(6) . . . . ?
C122 C123 C124 C125 1.5(11) . . . . ?
Br13 C123 C124 C125 -179.0(5) . . . . ?
C123 C124 C125 C126 -3.5(10) . . . . ?
C123 C124 C125 N17 176.2(6) . . . . ?
O18 N17 C125 C124 30.7(8) . . . . ?
O19 N17 C125 C124 -147.5(6) . . . . ?
O18 N17 C125 C126 -149.6(6) . . . . ?
O19 N17 C125 C126 32.2(9) . . . . ?
Dy1 O13 C126 C125 -160.1(5) . . . . ?
Dy1 O13 C126 C121 19.7(11) . . . . ?
C124 C125 C126 O13 -177.8(6) . . . . ?
N17 C125 C126 O13 2.5(10) . . . . ?
C124 C125 C126 C121 2.4(10) . . . . ?
N17 C125 C126 C121 -177.3(6) . . . . ?
C122 C121 C126 O13 -179.3(6) . . . . ?
C120 C121 C126 O13 2.3(10) . . . . ?
C122 C121 C126 C125 0.6(10) . . . . ?
C120 C121 C126 C125 -177.9(6) . . . . ?
Dy2 O22 C200 C201 -135.1(6) . . . . ?
Dy2 O22 C200 C205 45.8(9) . . . . ?
O22 C200 C201 C202 -178.1(6) . . . . ?
C205 C200 C201 C202 1.1(9) . . . . ?
O22 C200 C201 N25 3.7(9) . . . . ?
C205 C200 C201 N25 -177.1(5) . . . . ?
C200 C201 C202 C203 -0.1(10) . . . . ?
N25 C201 C202 C203 178.2(6) . . . . ?
C201 C202 C203 C204 -1.2(10) . . . . ?
C201 C202 C203 Br21 178.0(5) . . . . ?
C202 C203 C204 C205 1.4(10) . . . . ?
Br21 C203 C204 C205 -177.8(5) . . . . ?
C203 C204 C205 C200 -0.3(9) . . . . ?
C203 C204 C205 C206 176.6(6) . . . . ?
O22 C200 C205 C204 178.3(6) . . . . ?
C201 C200 C205 C204 -0.9(9) . . . . ?
O22 C200 C205 C206 1.3(8) . . . . ?
C201 C200 C205 C206 -177.9(5) . . . . ?
C214 N21 C206 C205 -58.3(7) . . . . ?
C207 N21 C206 C205 -173.6(5) . . . . ?
Dy2 N21 C206 C205 67.0(6) . . . . ?
C204 C205 C206 N21 124.4(6) . . . . ?
C200 C205 C206 N21 -58.6(7) . . . . ?
C206 N21 C207 C208 -51.7(6) . . . . ?
C214 N21 C207 C208 -171.3(5) . . . . ?
Dy2 N21 C207 C208 70.4(5) . . . . ?
N21 C207 C208 C209 127.2(6) . . . . ?
N21 C207 C208 C213 -58.2(8) . . . . ?
C213 C208 C209 C210 -0.8(10) . . . . ?
C207 C208 C209 C210 173.7(6) . . . . ?
C208 C209 C210 C211 2.6(10) . . . . ?
C208 C209 C210 Br22 -175.0(5) . . . . ?
C209 C210 C211 C212 -2.4(10) . . . . ?
Br22 C210 C211 C212 175.1(5) . . . . ?
C210 C211 C212 C213 0.5(10) . . . . ?
C210 C211 C212 N26 -178.6(6) . . . . ?
Dy2 O21 C213 C212 -154.6(5) . . . . ?
Dy2 O21 C213 C208 23.4(10) . . . . ?
C211 C212 C213 O21 179.3(6) . . . . ?
N26 C212 C213 O21 -1.6(10) . . . . ?
C211 C212 C213 C208 1.2(9) . . . . ?
N26 C212 C213 C208 -179.7(5) . . . . ?
C209 C208 C213 O21 -179.2(6) . . . . ?
C207 C208 C213 O21 6.2(9) . . . . ?
C209 C208 C213 C212 -1.0(9) . . . . ?
C207 C208 C213 C212 -175.6(5) . . . . ?
C206 N21 C214 C215 86.4(6) . . . . ?
C207 N21 C214 C215 -157.1(5) . . . . ?
Dy2 N21 C214 C215 -40.2(6) . . . . ?
C216 N22 C215 C214 -172.8(5) . . . . ?
Dy2 N22 C215 C214 -40.2(6) . . . . ?
N21 C214 C215 N22 54.4(7) . . . . ?
C215 N22 C216 C217 178.1(5) . . . . ?
Dy2 N22 C216 C217 45.0(6) . . . . ?
C218 N23 C217 C216 170.8(5) . . . . ?
Dy2 N23 C217 C216 42.8(6) . . . . ?
N22 C216 C217 N23 -58.4(7) . . . . ?
C217 N23 C218 C219 -89.0(6) . . . . ?
Dy2 N23 C218 C219 39.4(6) . . . . ?
C220 N24 C219 C218 -178.9(5) . . . . ?
Dy2 N24 C219 C218 50.3(5) . . . . ?
N23 C218 C219 N24 -59.9(6) . . . . ?
C219 N24 C220 C221 -57.6(7) . . . . ?
Dy2 N24 C220 C221 72.3(6) . . . . ?
N24 C220 C221 C222 128.0(6) . . . . ?
N24 C220 C221 C226 -52.6(8) . . . . ?
C226 C221 C222 C223 -3.4(10) . . . . ?
C220 C221 C222 C223 176.0(6) . . . . ?
C221 C222 C223 C224 -0.7(10) . . . . ?
C221 C222 C223 Br23 178.0(5) . . . . ?
C222 C223 C224 C225 1.9(9) . . . . ?
Br23 C223 C224 C225 -176.8(5) . . . . ?
C223 C224 C225 C226 1.0(10) . . . . ?
C223 C224 C225 N28 179.1(6) . . . . ?
Dy2 O23 C226 C221 10.4(10) . . . . ?
Dy2 O23 C226 C225 -167.9(5) . . . . ?
C222 C221 C226 O23 -172.7(6) . . . . ?
C220 C221 C226 O23 8.0(9) . . . . ?
C222 C221 C226 C225 5.8(9) . . . . ?
C220 C221 C226 C225 -173.5(6) . . . . ?
C224 C225 C226 O23 173.7(6) . . . . ?
N28 C225 C226 O23 -4.4(10) . . . . ?
C224 C225 C226 C221 -4.7(9) . . . . ?
N28 C225 C226 C221 177.2(6) . . . . ?
C202 C201 N25 O24 3.1(9) . . . . ?
C200 C201 N25 O24 -178.6(6) . . . . ?
C202 C201 N25 O25 -178.1(7) . . . . ?
C200 C201 N25 O25 0.2(10) . . . . ?
C211 C212 N26 O26 160.1(6) . . . . ?
C213 C212 N26 O26 -19.1(9) . . . . ?
C211 C212 N26 O27 -20.4(8) . . . . ?
C213 C212 N26 O27 160.4(6) . . . . ?
C224 C225 N28 O29 -17.5(10) . . . . ?
C226 C225 N28 O29 160.6(7) . . . . ?
C224 C225 N28 O28 144.2(7) . . . . ?
C226 C225 N28 O28 -37.6(10) . . . . ?
C224 C225 N28 O28' -143.0(9) . . . . ?
C226 C225 N28 O28' 35.2(11) . . . . ?
C6SA C1SA C2SA C3SA 0.0 . . . . ?
C7SA C1SA C2SA C3SA -179.7(13) . . . . ?
C1SA C2SA C3SA C4SA 0.0 . . . . ?
C2SA C3SA C4SA C5SA 0.0 . . . . ?
C3SA C4SA C5SA C6SA 0.0 . . . . ?
C4SA C5SA C6SA C1SA 0.0 . . . . ?
C2SA C1SA C6SA C5SA 0.0 . . . . ?
C7SA C1SA C6SA C5SA 179.7(13) . . . . ?
C6SB C1SB C2SB C3SB 0.0 . . . . ?
C7SB C1SB C2SB C3SB -180(2) . . . . ?
C1SB C2SB C3SB C4SB 0.0 . . . . ?
C2SB C3SB C4SB C5SB 0.0 . . . . ?
C3SB C4SB C5SB C6SB 0.0 . . . . ?
C4SB C5SB C6SB C1SB 0.0 . . . . ?
C2SB C1SB C6SB C5SB 0.0 . . . . ?
C7SB C1SB C6SB C5SB 180(2) . . . . ?
C14A C8SA C9SA C10A -179.3(9) . . . . ?
C13A C8SA C9SA C10A 0.0 . . . . ?
C8SA C9SA C10A C11A 0.0 . . . . ?
C9SA C10A C11A C12A 0.0 . . . . ?
C10A C11A C12A C13A 0.0 . . . . ?
C11A C12A C13A C8SA 0.0 . . . . ?
C14A C8SA C13A C12A 179.2(9) . . . . ?
C9SA C8SA C13A C12A 0.0 . . . . ?
C13B C8SB C9SB C10B 0.0 . . . . ?
C14B C8SB C9SB C10B -174(4) . . . . ?
C8SB C9SB C10B C11B 0.0 . . . . ?
C9SB C10B C11B C14A 0.0 . . . . ?
C10B C11B C14A C13B 0.0 . . . . ?
C11B C14A C13B C8SB 0.0 . . . . ?
C9SB C8SB C13B C14A 0.0 . . . . ?
C14B C8SB C13B C14A 174(4) . . . . ?
C20A C15A C16A C17A 0.0 . . . . ?
C21A C15A C16A C17A 172.0(11) . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
C18A C19A C20A C15A 0.0 . . . . ?
C16A C15A C20A C19A 0.0 . . . . ?
C21A C15A C20A C19A -171.9(11) . . . . ?
C20B C15B C16B C17B 0.0 . . . . ?
C21B C15B C16B C17B -169(2) . . . . ?
C15B C16B C17B C18B 0.0 . . . . ?
C16B C17B C18B C19B 0.0 . . . . ?
C17B C18B C19B C20B 0.0 . . . . ?
C18B C19B C20B C15B 0.0 . . . . ?
C16B C15B C20B C19B 0.0 . . . . ?
C21B C15B C20B C19B 169(2) . . . . ?
C27A C22A C23A C24A 0.0 . . . . ?
C28A C22A C23A C24A -173.1(16) . . . . ?
C22A C23A C24A C25A 0.0 . . . . ?
C23A C24A C25A C26A 0.0 . . . . ?
C24A C25A C26A C27A 0.0 . . . . ?
C25A C26A C27A C22A 0.0 . . . . ?
C23A C22A C27A C26A 0.0 . . . . ?
C28A C22A C27A C26A 173.3(15) . . . . ?
C27B C22B C23B C24B 0.0 . . . . ?
C28B C22B C23B C24B -179.4(13) . . . . ?
C22B C23B C24B C25B 0.0 . . . . ?
C23B C24B C25B C26B 0.0 . . . . ?
C24B C25B C26B C27B 0.0 . . . . ?
C25B C26B C27B C22B 0.0 . . . . ?
C23B C22B C27B C26B 0.0 . . . . ?
C28B C22B C27B C26B 179.4(13) . . . . ?

_refine_diff_density_max         1.715
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.160



_exptl_crystal_preparation       'Magnetic properties'
