# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_1_Dy
_database_code_depnum_ccdc_archive 'CCDC 2351771'
loop_
_audit_author_name
_audit_author_address
'Lei Chen'
;Jiangsu University of Science and Technology
China
;
_audit_update_record             
;
2024-11-08 deposited with the CCDC.	2024-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H92 B Cl4 Dy N6 O2'
_chemical_formula_weight         1484.70

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'
B B 0.0013 0.0007 '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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.9295(4)
_cell_length_b                   14.2983(7)
_cell_length_c                   27.6118(13)
_cell_angle_alpha                78.0990(10)
_cell_angle_beta                 84.6250(10)
_cell_angle_gamma                86.4100(10)
_cell_volume                     3815.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    20911
_cell_measurement_theta_min      2.455
_cell_measurement_theta_max      27.597

_exptl_crystal_description       Block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_F_000             1538
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.168
_shelx_estimated_absorpt_T_min   0.844
_shelx_estimated_absorpt_T_max   0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27296
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.877
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             13288
_reflns_number_gt                11449
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_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)+(0.0417P)²+16.0489P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13288
_refine_ls_number_parameters     889
_refine_ls_number_restraints     1855
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1258
_refine_ls_wR_factor_gt          0.1214
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.003
_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 0.500000 0.000000 0.500000 0.01999(9) Uani 1 2 d S . P . .
Dy2 Dy 0.500000 0.500000 0.000000 0.02141(9) Uani 1 2 d S . P . .
N1 N 0.3834(4) 0.1369(3) 0.43945(16) 0.0356(9) Uani 1 1 d . U . . .
N2 N 0.4787(4) -0.0310(3) 0.41121(13) 0.0229(7) Uani 1 1 d . U . . .
N3 N 0.7236(4) -0.0524(3) 0.45386(15) 0.0269(9) Uani 1 1 d . . . . .
N4 N 0.6008(4) 0.6331(3) 0.03329(15) 0.0269(9) Uani 1 1 d . . . . .
N5 N 0.6932(4) 0.4220(3) 0.05451(15) 0.0279(9) Uani 1 1 d . . . . .
N6 N 0.4398(4) 0.3475(3) 0.06625(14) 0.0223(8) Uani 1 1 d . . . . .
O1 O 0.6312(3) 0.1208(2) 0.49102(12) 0.0300(8) Uani 1 1 d . . . . .
O2 O 0.3414(3) 0.5428(2) 0.05291(12) 0.0260(7) Uani 1 1 d . . . . .
B1 B 0.5487(6) 0.9533(5) 0.2095(2) 0.0354(13) Uani 1 1 d . . . . .
C1 C 0.6901(5) 0.1810(3) 0.51216(18) 0.0285(10) Uani 1 1 d . U . . .
C2 C 0.6633(7) 0.1775(5) 0.5623(2) 0.0564(16) Uani 1 1 d . U . . .
C3 C 0.7253(7) 0.2349(5) 0.5876(2) 0.0555(15) Uani 1 1 d . U . . .
H3 H 0.708092 0.226293 0.622628 0.067 Uiso 1 1 calc R U . . .
C4 C 0.8102(6) 0.3031(4) 0.5633(2) 0.0455(13) Uani 1 1 d . U . . .
C5 C 0.8321(7) 0.3103(4) 0.5122(2) 0.0504(14) Uani 1 1 d . U . . .
H5 H 0.890523 0.358082 0.494451 0.060 Uiso 1 1 calc R U . . .
C6 C 0.7751(5) 0.2532(4) 0.4850(2) 0.0364(12) Uani 1 1 d . U . . .
C7 C 0.8092(7) 0.2654(5) 0.4283(2) 0.0546(16) Uani 1 1 d . U . . .
C8 C 0.8970(9) 0.3522(5) 0.4080(3) 0.074(2) Uani 1 1 d . U . . .
H8A H 0.914131 0.359761 0.371928 0.112 Uiso 1 1 calc R U . . .
H8B H 0.983272 0.342073 0.423312 0.112 Uiso 1 1 calc R U . . .
H8C H 0.849369 0.410036 0.415911 0.112 Uiso 1 1 calc R U . . .
C9 C 0.6796(8) 0.2832(6) 0.4015(3) 0.079(2) Uani 1 1 d . U . . .
H9A H 0.625205 0.226372 0.410864 0.118 Uiso 1 1 calc R U . . .
H9B H 0.702806 0.296395 0.365548 0.118 Uiso 1 1 calc R U . . .
H9C H 0.627579 0.338162 0.410914 0.118 Uiso 1 1 calc R U . . .
C10 C 0.8866(8) 0.1769(5) 0.4164(3) 0.0687(18) Uani 1 1 d . U . . .
H10A H 0.831681 0.120914 0.428561 0.103 Uiso 1 1 calc R U . . .
H10B H 0.971589 0.167564 0.432506 0.103 Uiso 1 1 calc R U . . .
H10C H 0.906409 0.185092 0.380351 0.103 Uiso 1 1 calc R U . . .
C11 C 0.8767(9) 0.3700(5) 0.5896(3) 0.073(2) Uani 1 1 d . U . . .
C12 C 0.8489(10) 0.4697(6) 0.5685(4) 0.089(2) Uani 1 1 d . U . . .
H12A H 0.753569 0.486802 0.576629 0.133 Uiso 1 1 calc R U . . .
H12B H 0.867696 0.480718 0.532310 0.133 Uiso 1 1 calc R U . . .
H12C H 0.906630 0.509273 0.582148 0.133 Uiso 1 1 calc R U . . .
C13 C 1.0399(10) 0.3596(7) 0.5772(4) 0.101(3) Uani 1 1 d . U . . .
H13A H 1.084346 0.405115 0.591869 0.151 Uiso 1 1 calc R U . . .
H13B H 1.061265 0.373076 0.541156 0.151 Uiso 1 1 calc R U . . .
H13C H 1.072196 0.294313 0.591210 0.151 Uiso 1 1 calc R U . . .
C14 C 0.8731(12) 0.3381(7) 0.6426(4) 0.106(3) Uani 1 1 d . U . . .
H14A H 0.935818 0.374602 0.655997 0.159 Uiso 1 1 calc R U . . .
H14B H 0.900074 0.269900 0.650480 0.159 Uiso 1 1 calc R U . . .
H14C H 0.781113 0.348045 0.657420 0.159 Uiso 1 1 calc R U . . .
C15 C 0.8418(6) -0.0682(6) 0.4725(2) 0.0584(16) Uani 1 1 d . U . . .
H15 H 0.844381 -0.066847 0.506676 0.070 Uiso 1 1 calc R U . . .
C16 C 0.9621(6) -0.0864(6) 0.4465(3) 0.0636(19) Uani 1 1 d . U . . .
H16 H 1.044420 -0.096577 0.462174 0.076 Uiso 1 1 calc R U . . .
C17 C 0.9603(6) -0.0896(5) 0.3987(3) 0.0539(16) Uani 1 1 d . U . . .
H17 H 1.040617 -0.106122 0.380221 0.065 Uiso 1 1 calc R U . . .
C18 C 0.8417(7) -0.0688(7) 0.3765(3) 0.0733(19) Uani 1 1 d . U . . .
H18 H 0.839441 -0.065509 0.341876 0.088 Uiso 1 1 calc R U . . .
C19 C 0.7232(6) -0.0525(6) 0.4062(2) 0.0596(15) Uani 1 1 d D U . . .
C20 C 0.5964(8) 0.0028(6) 0.3807(3) 0.0226(13) Uani 0.5 1 d D U P . .
H20A H 0.601871 0.072568 0.377979 0.027 Uiso 1 1 calc R U . . .
H20B H 0.593621 -0.010157 0.346937 0.027 Uiso 1 1 calc R U . . .
C21 C 0.4745(8) -0.1392(6) 0.4135(3) 0.0298(16) Uani 0.6 1 d . U P . .
H21A H 0.548075 -0.173070 0.433055 0.036 Uiso 1 1 calc R U . . .
H21B H 0.489678 -0.152158 0.379517 0.036 Uiso 1 1 calc R U . . .
C22 C 0.3518(9) 0.0152(6) 0.3916(3) 0.0227(14) Uani 0.5 1 d . U P . .
H22A H 0.272383 -0.016885 0.410738 0.027 Uiso 1 1 calc R U . . .
H22B H 0.349771 0.010979 0.356310 0.027 Uiso 1 1 calc R U . . .
C23 C 0.3485(8) 0.1198(5) 0.3965(3) 0.0607(13) Uani 1 1 d . U . . .
C24 C 0.3099(9) 0.1964(7) 0.3590(4) 0.087(2) Uani 1 1 d . U . . .
H24 H 0.296517 0.186106 0.326920 0.105 Uiso 1 1 calc R U . . .
C25 C 0.2914(8) 0.2891(5) 0.3697(3) 0.072(2) Uani 1 1 d . U . . .
H25 H 0.270614 0.343087 0.344635 0.087 Uiso 1 1 calc R U . . .
C26 C 0.3038(8) 0.2978(5) 0.4154(3) 0.0676(19) Uani 1 1 d . U . . .
H26 H 0.280616 0.357045 0.425208 0.081 Uiso 1 1 calc R U . . .
C27 C 0.3506(8) 0.2208(4) 0.4491(3) 0.0574(16) Uani 1 1 d . U . . .
H27 H 0.359556 0.229649 0.481757 0.069 Uiso 1 1 calc R U . . .
C28 C 0.2631(4) 0.5198(3) 0.09495(16) 0.0222(9) Uani 1 1 d . U . . .
C29 C 0.1617(5) 0.5842(3) 0.11095(17) 0.0269(10) Uani 1 1 d . U . . .
C30 C 0.0848(5) 0.5504(3) 0.15586(18) 0.0290(10) Uani 1 1 d . U . . .
H30 H 0.017224 0.592823 0.167100 0.035 Uiso 1 1 calc R U . . .
C31 C 0.1003(5) 0.4592(3) 0.18504(18) 0.0294(10) Uani 1 1 d . U . . .
C32 C 0.2000(5) 0.4000(4) 0.16891(18) 0.0315(10) Uani 1 1 d . U . . .
H32 H 0.212629 0.336927 0.187634 0.038 Uiso 1 1 calc R U . . .
C33 C 0.2841(5) 0.4297(3) 0.12555(18) 0.0292(10) Uani 1 1 d . U . . .
C34 C 0.0140(6) 0.4318(4) 0.2343(2) 0.0408(13) Uani 1 1 d . U . . .
C35 C 0.0331(7) 0.3246(4) 0.2574(2) 0.0561(16) Uani 1 1 d . U . . .
H35A H -0.024243 0.309576 0.288653 0.084 Uiso 1 1 calc R U . . .
H35B H 0.128169 0.309624 0.263984 0.084 Uiso 1 1 calc R U . . .
H35C H 0.007505 0.286407 0.234344 0.084 Uiso 1 1 calc R U . . .
C36 C -0.1367(6) 0.4528(5) 0.2271(2) 0.0545(16) Uani 1 1 d . U . . .
H36A H -0.152490 0.521123 0.213603 0.082 Uiso 1 1 calc R U . . .
H36B H -0.189718 0.435120 0.259124 0.082 Uiso 1 1 calc R U . . .
H36C H -0.164271 0.415482 0.203926 0.082 Uiso 1 1 calc R U . . .
C37 C 0.0574(7) 0.4895(4) 0.2709(2) 0.0518(15) Uani 1 1 d . U . . .
H37A H 0.040904 0.557891 0.257749 0.078 Uiso 1 1 calc R U . . .
H37B H 0.154090 0.476320 0.275198 0.078 Uiso 1 1 calc R U . . .
H37C H 0.005061 0.471019 0.302971 0.078 Uiso 1 1 calc R U . . .
C38 C 0.1353(5) 0.6863(3) 0.08155(19) 0.0318(11) Uani 1 1 d . U . . .
C39 C 0.0274(6) 0.7426(4) 0.1083(2) 0.0406(12) Uani 1 1 d . U . . .
H39A H -0.057292 0.708805 0.114022 0.061 Uiso 1 1 calc R U . . .
H39B H 0.012394 0.806377 0.087738 0.061 Uiso 1 1 calc R U . . .
H39C H 0.057840 0.748783 0.140159 0.061 Uiso 1 1 calc R U . . .
C40 C 0.2656(6) 0.7414(4) 0.0739(2) 0.0460(14) Uani 1 1 d . U . . .
H40A H 0.297872 0.742407 0.106280 0.069 Uiso 1 1 calc R U . . .
H40B H 0.247371 0.807173 0.056254 0.069 Uiso 1 1 calc R U . . .
H40C H 0.334975 0.709976 0.054344 0.069 Uiso 1 1 calc R U . . .
C41 C 0.0854(6) 0.6811(4) 0.0315(2) 0.0471(14) Uani 1 1 d . U . . .
H41A H 0.151195 0.643207 0.013925 0.071 Uiso 1 1 calc R U . . .
H41B H 0.075156 0.745915 0.011482 0.071 Uiso 1 1 calc R U . . .
H41C H -0.002194 0.650990 0.036887 0.071 Uiso 1 1 calc R U . . .
C42 C 0.4087(5) 0.3674(4) 0.11704(18) 0.0316(11) Uani 1 1 d . U . . .
H42A H 0.487595 0.397959 0.125586 0.038 Uiso 1 1 calc R U . . .
H42B H 0.399474 0.305365 0.140611 0.038 Uiso 1 1 calc R U . . .
C43 C 0.3242(5) 0.3009(4) 0.05259(19) 0.0324(11) Uani 1 1 d . U . . .
H43A H 0.239599 0.339057 0.058104 0.039 Uiso 1 1 calc R U . . .
H43B H 0.315531 0.236531 0.074023 0.039 Uiso 1 1 calc R U . . .
C44 C 0.5595(5) 0.2808(4) 0.0684(2) 0.0325(11) Uani 1 1 d . U . . .
H44A H 0.575512 0.257895 0.036796 0.039 Uiso 1 1 calc R U . . .
H44B H 0.542532 0.224606 0.095563 0.039 Uiso 1 1 calc R U . . .
C45 C 0.6832(5) 0.3291(4) 0.07724(19) 0.0328(11) Uani 1 1 d . U . . .
C46 C 0.7825(6) 0.2799(4) 0.1056(2) 0.0468(14) Uani 1 1 d . U . . .
H46 H 0.771079 0.215485 0.122435 0.056 Uiso 1 1 calc R U . . .
C47 C 0.8981(6) 0.3255(5) 0.1092(2) 0.0511(15) Uani 1 1 d . U . . .
H47 H 0.967230 0.293153 0.128670 0.061 Uiso 1 1 calc R U . . .
C48 C 0.9124(6) 0.4178(4) 0.0844(2) 0.0465(14) Uani 1 1 d . U . . .
H48 H 0.992459 0.450127 0.085550 0.056 Uiso 1 1 calc R U . . .
C49 C 0.8083(5) 0.4632(4) 0.0575(2) 0.0361(11) Uani 1 1 d . U . . .
H49 H 0.818930 0.527316 0.040244 0.043 Uiso 1 1 calc R U . . .
C50 C 0.5881(5) 0.6360(4) 0.0811(2) 0.0352(11) Uani 1 1 d . U . . .
H50 H 0.548763 0.583330 0.103517 0.042 Uiso 1 1 calc R U . . .
C51 C 0.6281(5) 0.7100(4) 0.1005(2) 0.0373(12) Uani 1 1 d . U . . .
H51 H 0.619528 0.707583 0.135324 0.045 Uiso 1 1 calc R U . . .
C52 C 0.6810(6) 0.7878(4) 0.0677(2) 0.0403(12) Uani 1 1 d . U . . .
H52 H 0.706206 0.841610 0.079412 0.048 Uiso 1 1 calc R U . . .
C53 C 0.6969(6) 0.7866(4) 0.0176(2) 0.0408(13) Uani 1 1 d . U . . .
H53 H 0.735556 0.838780 -0.005352 0.049 Uiso 1 1 calc R U . . .
C54 C 0.6559(5) 0.7081(3) 0.00124(19) 0.0295(10) Uani 1 1 d . U . . .
C55 C 0.3912(6) 0.9246(5) 0.2262(2) 0.0480(14) Uani 1 1 d . U . . .
C56 C 0.3420(8) 0.8446(5) 0.2129(3) 0.0647(17) Uani 1 1 d . U . . .
H56 H 0.399435 0.809944 0.192689 0.078 Uiso 1 1 calc R U . . .
C57 C 0.2102(10) 0.8137(7) 0.2286(3) 0.088(2) Uani 1 1 d . U . . .
H57 H 0.180615 0.757926 0.219826 0.105 Uiso 1 1 calc R U . . .
C58 C 0.1255(10) 0.8646(9) 0.2564(4) 0.102(3) Uani 1 1 d . U . . .
H58 H 0.036178 0.844208 0.266483 0.123 Uiso 1 1 calc R U . . .
C59 C 0.1661(9) 0.9438(8) 0.2699(3) 0.094(3) Uani 1 1 d . U . . .
H59 H 0.105427 0.980000 0.288306 0.112 Uiso 1 1 calc R U . . .
C60 C 0.2995(7) 0.9706(6) 0.2559(2) 0.0657(17) Uani 1 1 d . U . . .
H60 H 0.329361 1.023425 0.267391 0.079 Uiso 1 1 calc R U . . .
C61 C 0.5905(6) 1.0471(4) 0.2298(2) 0.0410(12) Uani 1 1 d . U . . .
C62 C 0.5148(8) 1.1330(5) 0.2213(2) 0.0557(15) Uani 1 1 d . U . . .
H62 H 0.434553 1.136029 0.204673 0.067 Uiso 1 1 calc R U . . .
C63 C 0.5506(10) 1.2142(5) 0.2357(3) 0.075(2) Uani 1 1 d . U . . .
H63 H 0.494487 1.271040 0.229653 0.090 Uiso 1 1 calc R U . . .
C64 C 0.6681(10) 1.2128(6) 0.2590(3) 0.078(2) Uani 1 1 d . U . . .
H64 H 0.693066 1.268230 0.269286 0.094 Uiso 1 1 calc R U . . .
C65 C 0.7454(9) 1.1333(7) 0.2667(3) 0.077(2) Uani 1 1 d . U . . .
H65 H 0.827875 1.132571 0.281692 0.092 Uiso 1 1 calc R U . . .
C66 C 0.7074(7) 1.0499(6) 0.2530(3) 0.0599(16) Uani 1 1 d . U . . .
H66 H 0.764015 0.993535 0.259909 0.072 Uiso 1 1 calc R U . . .
C67 C 0.6413(6) 0.8584(4) 0.2342(2) 0.0424(12) Uani 1 1 d . U . . .
C68 C 0.6131(8) 0.8187(6) 0.2842(2) 0.0666(17) Uani 1 1 d . U . . .
H68 H 0.539993 0.846248 0.302023 0.080 Uiso 1 1 calc R U . . .
C69 C 0.6866(9) 0.7404(6) 0.3094(3) 0.077(2) Uani 1 1 d . U . . .
H69 H 0.664800 0.716508 0.343830 0.092 Uiso 1 1 calc R U . . .
C70 C 0.7905(8) 0.6984(5) 0.2841(3) 0.0613(17) Uani 1 1 d . U . . .
H70 H 0.842420 0.645541 0.300869 0.074 Uiso 1 1 calc R U . . .
C71 C 0.8186(7) 0.7333(5) 0.2347(2) 0.0521(15) Uani 1 1 d . U . . .
H71 H 0.888827 0.703235 0.216720 0.063 Uiso 1 1 calc R U . . .
C72 C 0.7457(6) 0.8124(4) 0.2101(2) 0.0426(12) Uani 1 1 d . U . . .
H72 H 0.768394 0.835686 0.175733 0.051 Uiso 1 1 calc R U . . .
C73 C 0.5784(5) 0.9833(4) 0.14869(19) 0.0348(11) Uani 1 1 d . U . . .
C74 C 0.4822(6) 0.9865(4) 0.1148(2) 0.0419(12) Uani 1 1 d . U . . .
H74 H 0.394028 0.965695 0.126929 0.050 Uiso 1 1 calc R U . . .
C75 C 0.5096(7) 1.0188(4) 0.0640(2) 0.0478(14) Uani 1 1 d . U . . .
H75 H 0.439781 1.021302 0.042441 0.057 Uiso 1 1 calc R U . . .
C76 C 0.6349(7) 1.0469(4) 0.0448(2) 0.0468(14) Uani 1 1 d . U . . .
H76 H 0.653740 1.067732 0.010045 0.056 Uiso 1 1 calc R U . . .
C77 C 0.7338(7) 1.0445(4) 0.0766(2) 0.0483(14) Uani 1 1 d . U . . .
H77 H 0.821997 1.064096 0.063809 0.058 Uiso 1 1 calc R U . . .
C78 C 0.7054(6) 1.0137(4) 0.1275(2) 0.0442(13) Uani 1 1 d . U . . .
H78 H 0.775452 1.013327 0.148703 0.053 Uiso 1 1 calc R U . . .
C79 C 0.4988(10) 0.5870(7) 0.2575(3) 0.090(3) Uani 1 1 d . U . . .
H79A H 0.444887 0.641675 0.267366 0.108 Uiso 1 1 calc R U . . .
H79B H 0.590378 0.609311 0.244950 0.108 Uiso 1 1 calc R U . . .
C80 C 0.0963(13) 0.0434(17) 0.1485(6) 0.209(10) Uani 1 1 d . . . . .
H80A H 0.008517 0.015700 0.162213 0.250 Uiso 1 1 calc R U . . .
H80B H 0.166975 -0.001913 0.164037 0.250 Uiso 1 1 calc R U . . .
Cl1 Cl 0.5132(4) 0.4971(3) 0.30977(14) 0.1681(18) Uani 1 1 d . . . . .
Cl2 Cl 0.4259(4) 0.5546(3) 0.21050(11) 0.1352(13) Uani 1 1 d . . . . .
Cl3 Cl 0.1114(4) 0.0359(4) 0.0868(2) 0.201(3) Uani 1 1 d . . . . .
Cl4 Cl 0.1024(9) 0.1307(4) 0.1696(3) 0.318(5) Uani 1 1 d . . . . .
C22' C 0.3479(12) -0.0534(9) 0.4020(4) 0.041(2) Uani 0.5 1 d . U P . .
C21' C 0.5873(13) -0.0982(10) 0.3968(5) 0.035(2) Uani 0.4 1 d . U P . .
C20' C 0.5094(13) 0.0676(9) 0.3747(5) 0.048(2) Uani 0.5 1 d . U P . .


_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 O1 2.188(3) 2_656 ?
Dy1 O1 2.188(3) . ?
Dy1 N1 2.588(4) . ?
Dy1 N1 2.588(4) 2_656 ?
Dy1 N3 2.602(4) . ?
Dy1 N3 2.602(4) 2_656 ?
Dy1 N2 2.609(4) . ?
Dy1 N2 2.609(4) 2_656 ?
Dy2 O2 2.192(3) . ?
Dy2 O2 2.192(3) 2_665 ?
Dy2 N4 2.569(4) 2_665 ?
Dy2 N4 2.569(4) . ?
Dy2 N5 2.602(4) . ?
Dy2 N5 2.602(4) 2_665 ?
Dy2 N6 2.602(4) . ?
Dy2 N6 2.602(4) 2_665 ?
N1 C27 1.297(7) . ?
N1 C23 1.340(8) . ?
N2 C22' 1.414(12) . ?
N2 C20 1.424(9) . ?
N2 C21' 1.482(13) . ?
N2 C22 1.481(9) . ?
N2 C21 1.539(8) . ?
N2 C20' 1.583(13) . ?
N3 C15 1.314(7) . ?
N3 C19 1.317(7) . ?
N4 C50 1.323(6) . ?
N4 C54 1.351(6) . ?
N5 C49 1.335(6) . ?
N5 C45 1.352(6) . ?
N6 C44 1.474(6) . ?
N6 C43 1.478(6) . ?
N6 C42 1.488(6) . ?
O1 C1 1.326(5) . ?
O2 C28 1.329(5) . ?
B1 C55 1.641(8) . ?
B1 C61 1.646(8) . ?
B1 C73 1.649(8) . ?
B1 C67 1.653(8) . ?
C1 C2 1.377(8) . ?
C1 C6 1.418(7) . ?
C2 C3 1.385(8) . ?
C2 C21 1.546(9) 2_656 ?
C2 C22' 1.847(14) 2_656 ?
C3 C4 1.356(8) . ?
C4 C5 1.389(9) . ?
C4 C11 1.527(7) . ?
C5 C6 1.394(7) . ?
C6 C7 1.546(8) . ?
C7 C10 1.518(10) . ?
C7 C9 1.526(9) . ?
C7 C8 1.540(8) . ?
C11 C14 1.439(12) . ?
C11 C12 1.444(11) . ?
C11 C13 1.629(13) . ?
C15 C16 1.374(8) . ?
C16 C17 1.331(9) . ?
C17 C18 1.366(10) . ?
C18 C19 1.405(9) . ?
C19 C20 1.587(10) . ?
C22 C23 1.526(11) . ?
C23 C24 1.404(11) . ?
C24 C25 1.413(11) . ?
C25 C26 1.313(11) . ?
C26 C27 1.373(9) . ?
C28 C33 1.402(6) . ?
C28 C29 1.423(6) . ?
C29 C30 1.406(7) . ?
C29 C38 1.537(7) . ?
C30 C31 1.391(7) . ?
C31 C32 1.365(7) . ?
C31 C34 1.531(7) . ?
C32 C33 1.399(7) . ?
C33 C42 1.508(7) . ?
C34 C36 1.531(9) . ?
C34 C37 1.533(8) . ?
C34 C35 1.541(8) . ?
C38 C39 1.526(7) . ?
C38 C41 1.529(8) . ?
C38 C40 1.532(7) . ?
C43 C54 1.512(7) 2_665 ?
C44 C45 1.509(7) . ?
C45 C46 1.382(7) . ?
C46 C47 1.377(8) . ?
C47 C48 1.365(9) . ?
C48 C49 1.379(8) . ?
C50 C51 1.375(7) . ?
C51 C52 1.380(8) . ?
C52 C53 1.380(8) . ?
C53 C54 1.390(7) . ?
C55 C60 1.395(10) . ?
C55 C56 1.399(9) . ?
C56 C57 1.407(11) . ?
C57 C58 1.363(14) . ?
C58 C59 1.357(14) . ?
C59 C60 1.399(10) . ?
C61 C66 1.383(9) . ?
C61 C62 1.389(9) . ?
C62 C63 1.379(9) . ?
C63 C64 1.381(12) . ?
C64 C65 1.322(12) . ?
C65 C66 1.405(10) . ?
C67 C72 1.384(8) . ?
C67 C68 1.388(9) . ?
C68 C69 1.394(10) . ?
C69 C70 1.369(10) . ?
C70 C71 1.363(9) . ?
C71 C72 1.391(9) . ?
C73 C74 1.390(7) . ?
C73 C78 1.395(8) . ?
C74 C75 1.391(8) . ?
C75 C76 1.356(9) . ?
C76 C77 1.371(9) . ?
C77 C78 1.390(8) . ?
C79 Cl2 1.700(9) . ?
C79 Cl1 1.733(9) . ?
C80 Cl4 1.489(18) . ?
C80 Cl3 1.721(13) . ?

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
O1 Dy1 O1 180.0 2_656 . ?
O1 Dy1 N1 104.82(14) 2_656 . ?
O1 Dy1 N1 75.18(14) . . ?
O1 Dy1 N1 75.18(14) 2_656 2_656 ?
O1 Dy1 N1 104.82(14) . 2_656 ?
N1 Dy1 N1 180.00(16) . 2_656 ?
O1 Dy1 N3 104.99(12) 2_656 . ?
O1 Dy1 N3 75.01(12) . . ?
N1 Dy1 N3 107.69(13) . . ?
N1 Dy1 N3 72.31(13) 2_656 . ?
O1 Dy1 N3 75.01(12) 2_656 2_656 ?
O1 Dy1 N3 104.99(12) . 2_656 ?
N1 Dy1 N3 72.31(13) . 2_656 ?
N1 Dy1 N3 107.69(13) 2_656 2_656 ?
N3 Dy1 N3 180.00(16) . 2_656 ?
O1 Dy1 N2 73.34(12) 2_656 . ?
O1 Dy1 N2 106.66(12) . . ?
N1 Dy1 N2 64.13(13) . . ?
N1 Dy1 N2 115.87(13) 2_656 . ?
N3 Dy1 N2 64.32(12) . . ?
N3 Dy1 N2 115.68(12) 2_656 . ?
O1 Dy1 N2 106.66(12) 2_656 2_656 ?
O1 Dy1 N2 73.34(12) . 2_656 ?
N1 Dy1 N2 115.87(13) . 2_656 ?
N1 Dy1 N2 64.13(13) 2_656 2_656 ?
N3 Dy1 N2 115.68(12) . 2_656 ?
N3 Dy1 N2 64.32(12) 2_656 2_656 ?
N2 Dy1 N2 180.0 . 2_656 ?
O2 Dy2 O2 180.0 . 2_665 ?
O2 Dy2 N4 105.16(12) . 2_665 ?
O2 Dy2 N4 74.84(12) 2_665 2_665 ?
O2 Dy2 N4 74.84(12) . . ?
O2 Dy2 N4 105.16(12) 2_665 . ?
N4 Dy2 N4 180.0 2_665 . ?
O2 Dy2 N5 104.48(12) . . ?
O2 Dy2 N5 75.52(12) 2_665 . ?
N4 Dy2 N5 107.63(12) 2_665 . ?
N4 Dy2 N5 72.37(12) . . ?
O2 Dy2 N5 75.52(12) . 2_665 ?
O2 Dy2 N5 104.48(12) 2_665 2_665 ?
N4 Dy2 N5 72.37(12) 2_665 2_665 ?
N4 Dy2 N5 107.63(12) . 2_665 ?
N5 Dy2 N5 180.0 . 2_665 ?
O2 Dy2 N6 72.71(11) . . ?
O2 Dy2 N6 107.29(11) 2_665 . ?
N4 Dy2 N6 64.78(12) 2_665 . ?
N4 Dy2 N6 115.22(12) . . ?
N5 Dy2 N6 64.02(12) . . ?
N5 Dy2 N6 115.98(12) 2_665 . ?
O2 Dy2 N6 107.29(11) . 2_665 ?
O2 Dy2 N6 72.71(11) 2_665 2_665 ?
N4 Dy2 N6 115.22(12) 2_665 2_665 ?
N4 Dy2 N6 64.78(12) . 2_665 ?
N5 Dy2 N6 115.98(12) . 2_665 ?
N5 Dy2 N6 64.02(12) 2_665 2_665 ?
N6 Dy2 N6 180.0 . 2_665 ?
C27 N1 C23 117.3(5) . . ?
C27 N1 Dy1 123.9(4) . . ?
C23 N1 Dy1 118.8(4) . . ?
C22' N2 C20 134.7(6) . . ?
C22' N2 C21' 113.5(7) . . ?
C20 N2 C21' 58.7(6) . . ?
C22' N2 C22 38.9(5) . . ?
C20 N2 C22 112.7(6) . . ?
C21' N2 C22 137.3(6) . . ?
C22' N2 C21 70.4(6) . . ?
C20 N2 C21 108.0(5) . . ?
C21' N2 C21 50.9(6) . . ?
C22 N2 C21 108.1(5) . . ?
C22' N2 C20' 105.7(7) . . ?
C20 N2 C20' 47.6(6) . . ?
C21' N2 C20' 104.2(8) . . ?
C22 N2 C20' 69.9(6) . . ?
C21 N2 C20' 143.0(6) . . ?
C22' N2 Dy1 115.1(5) . . ?
C20 N2 Dy1 108.0(4) . . ?
C21' N2 Dy1 111.9(5) . . ?
C22 N2 Dy1 110.4(4) . . ?
C21 N2 Dy1 109.6(3) . . ?
C20' N2 Dy1 105.3(5) . . ?
C15 N3 C19 116.3(5) . . ?
C15 N3 Dy1 125.4(4) . . ?
C19 N3 Dy1 117.8(3) . . ?
C50 N4 C54 117.9(4) . . ?
C50 N4 Dy2 121.8(3) . . ?
C54 N4 Dy2 119.9(3) . . ?
C49 N5 C45 117.1(4) . . ?
C49 N5 Dy2 125.0(3) . . ?
C45 N5 Dy2 117.5(3) . . ?
C44 N6 C43 109.1(4) . . ?
C44 N6 C42 106.8(4) . . ?
C43 N6 C42 109.3(4) . . ?
C44 N6 Dy2 107.7(3) . . ?
C43 N6 Dy2 110.9(3) . . ?
C42 N6 Dy2 112.9(3) . . ?
C1 O1 Dy1 148.0(3) . . ?
C28 O2 Dy2 148.8(3) . . ?
C55 B1 C61 113.3(5) . . ?
C55 B1 C73 112.1(4) . . ?
C61 B1 C73 104.4(4) . . ?
C55 B1 C67 105.0(5) . . ?
C61 B1 C67 109.5(4) . . ?
C73 B1 C67 112.7(4) . . ?
O1 C1 C2 119.4(4) . . ?
O1 C1 C6 123.0(4) . . ?
C2 C1 C6 117.6(5) . . ?
C1 C2 C3 122.9(5) . . ?
C1 C2 C21 117.1(5) . 2_656 ?
C3 C2 C21 115.9(6) . 2_656 ?
C1 C2 C22' 112.1(5) . 2_656 ?
C3 C2 C22' 111.8(6) . 2_656 ?
C21 C2 C22' 59.6(5) 2_656 2_656 ?
C4 C3 C2 121.3(6) . . ?
C3 C4 C5 116.0(5) . . ?
C3 C4 C11 122.8(6) . . ?
C5 C4 C11 121.2(6) . . ?
C4 C5 C6 125.3(5) . . ?
C5 C6 C1 116.8(5) . . ?
C5 C6 C7 121.1(5) . . ?
C1 C6 C7 122.0(4) . . ?
C10 C7 C9 109.9(6) . . ?
C10 C7 C8 108.2(6) . . ?
C9 C7 C8 107.0(6) . . ?
C10 C7 C6 110.2(5) . . ?
C9 C7 C6 110.2(6) . . ?
C8 C7 C6 111.2(5) . . ?
C14 C11 C12 120.0(8) . . ?
C14 C11 C4 113.9(6) . . ?
C12 C11 C4 112.5(6) . . ?
C14 C11 C13 97.9(7) . . ?
C12 C11 C13 101.6(7) . . ?
C4 C11 C13 108.0(7) . . ?
N3 C15 C16 125.1(6) . . ?
C17 C16 C15 118.3(6) . . ?
C16 C17 C18 119.3(6) . . ?
C17 C18 C19 118.3(6) . . ?
N3 C19 C18 122.5(6) . . ?
N3 C19 C20 114.7(6) . . ?
C18 C19 C20 119.4(7) . . ?
N2 C20 C19 107.1(6) . . ?
N2 C21 C2 110.9(6) . 2_656 ?
N2 C22 C23 107.3(6) . . ?
N1 C23 C24 119.8(7) . . ?
N1 C23 C22 116.7(6) . . ?
C24 C23 C22 123.5(7) . . ?
C23 C24 C25 119.1(8) . . ?
C26 C25 C24 117.5(7) . . ?
C25 C26 C27 119.7(7) . . ?
N1 C27 C26 124.8(6) . . ?
O2 C28 C33 118.7(4) . . ?
O2 C28 C29 122.5(4) . . ?
C33 C28 C29 118.7(4) . . ?
C30 C29 C28 116.7(4) . . ?
C30 C29 C38 120.4(4) . . ?
C28 C29 C38 122.9(4) . . ?
C31 C30 C29 124.8(4) . . ?
C32 C31 C30 116.8(4) . . ?
C32 C31 C34 123.1(5) . . ?
C30 C31 C34 120.0(4) . . ?
C31 C32 C33 121.8(5) . . ?
C32 C33 C28 121.0(4) . . ?
C32 C33 C42 117.2(4) . . ?
C28 C33 C42 121.2(4) . . ?
C31 C34 C36 110.9(5) . . ?
C31 C34 C37 108.6(4) . . ?
C36 C34 C37 109.7(5) . . ?
C31 C34 C35 111.8(4) . . ?
C36 C34 C35 107.6(5) . . ?
C37 C34 C35 108.2(5) . . ?
C39 C38 C41 107.6(4) . . ?
C39 C38 C40 107.4(4) . . ?
C41 C38 C40 110.4(5) . . ?
C39 C38 C29 112.5(4) . . ?
C41 C38 C29 109.1(4) . . ?
C40 C38 C29 109.8(4) . . ?
N6 C42 C33 117.3(4) . . ?
N6 C43 C54 110.6(4) . 2_665 ?
N6 C44 C45 110.7(4) . . ?
N5 C45 C46 122.2(5) . . ?
N5 C45 C44 116.2(4) . . ?
C46 C45 C44 121.6(5) . . ?
C47 C46 C45 119.0(6) . . ?
C48 C47 C46 119.4(5) . . ?
C47 C48 C49 118.5(5) . . ?
N5 C49 C48 123.7(5) . . ?
N4 C50 C51 124.5(5) . . ?
C50 C51 C52 117.6(5) . . ?
C53 C52 C51 119.3(5) . . ?
C52 C53 C54 119.3(5) . . ?
N4 C54 C53 121.3(5) . . ?
N4 C54 C43 116.1(4) . 2_665 ?
C53 C54 C43 122.5(5) . 2_665 ?
C60 C55 C56 114.6(6) . . ?
C60 C55 B1 125.4(6) . . ?
C56 C55 B1 119.9(6) . . ?
C55 C56 C57 122.3(8) . . ?
C58 C57 C56 119.3(9) . . ?
C59 C58 C57 121.4(9) . . ?
C58 C59 C60 118.3(10) . . ?
C55 C60 C59 124.0(8) . . ?
C66 C61 C62 114.6(6) . . ?
C66 C61 B1 123.6(6) . . ?
C62 C61 B1 121.6(5) . . ?
C63 C62 C61 123.1(7) . . ?
C62 C63 C64 119.9(8) . . ?
C65 C64 C63 119.2(7) . . ?
C64 C65 C66 120.9(8) . . ?
C61 C66 C65 122.3(8) . . ?
C72 C67 C68 115.2(6) . . ?
C72 C67 B1 126.7(5) . . ?
C68 C67 B1 118.1(5) . . ?
C67 C68 C69 123.3(6) . . ?
C70 C69 C68 119.3(7) . . ?
C71 C70 C69 119.2(6) . . ?
C70 C71 C72 120.8(6) . . ?
C67 C72 C71 122.1(6) . . ?
C74 C73 C78 114.6(5) . . ?
C74 C73 B1 124.8(5) . . ?
C78 C73 B1 120.5(5) . . ?
C75 C74 C73 122.7(6) . . ?
C76 C75 C74 120.8(6) . . ?
C75 C76 C77 118.8(6) . . ?
C76 C77 C78 120.2(6) . . ?
C77 C78 C73 122.8(5) . . ?
Cl2 C79 Cl1 114.8(6) . . ?
Cl4 C80 Cl3 127.5(16) . . ?
N2 C22' C2 101.5(7) . 2_656 ?

_refine_diff_density_max         2.260
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.095




####################################################################### 
# 
# 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_2_Tb
_database_code_depnum_ccdc_archive 'CCDC 2351772'
loop_
_audit_author_name
_audit_author_address
'Lei Chen'
;Jiangsu University of Science and Technology
China
;
_audit_update_record             
;
2024-04-29 deposited with the CCDC.	2024-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H92 B Cl4 N6 O2 Tb'
_chemical_formula_weight         1481.12

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'
B B 0.0013 0.0007 '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'
Tb Tb -0.1723 4.1537 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.9470(8)
_cell_length_b                   14.3125(13)
_cell_length_c                   27.621(2)
_cell_angle_alpha                78.066(3)
_cell_angle_beta                 84.619(3)
_cell_angle_gamma                86.448(3)
_cell_volume                     3826.7(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    36047
_cell_measurement_theta_min      2.251
_cell_measurement_theta_max      26.382

_exptl_crystal_description       Block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_F_000             1536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.112
_shelx_estimated_absorpt_T_min   0.792
_shelx_estimated_absorpt_T_max   0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57433
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.456
_diffrn_reflns_theta_max         24.748
_diffrn_reflns_theta_full        24.748
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             12942
_reflns_number_gt                10827
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_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)+(0.0612P)²+13.7805P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12942
_refine_ls_number_parameters     862
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1381
_refine_ls_wR_factor_gt          0.1304
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.006
_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
Tb1 Tb 1.000000 1.000000 0.000000 0.02399(10) Uani 1 2 d S . P . .
Tb2 Tb 0.000000 0.500000 0.500000 0.02472(10) Uani 1 2 d S . P . .
O1 O 0.8689(4) 0.8781(2) 0.00914(12) 0.0382(8) Uani 1 1 d . . . . .
O2 O 0.1596(3) 0.4572(2) 0.44678(12) 0.0334(8) Uani 1 1 d . . . . .
N1 N 0.7766(4) 1.0523(3) 0.04655(15) 0.0348(9) Uani 1 1 d . . . . .
N2 N 1.0210(4) 1.0319(3) 0.08858(14) 0.0346(8) Uani 1 1 d . U . . .
N3 N 1.1182(4) 0.8642(3) 0.06117(16) 0.0375(10) Uani 1 1 d . . . . .
N4 N 0.0619(4) 0.6530(3) 0.43367(14) 0.0273(8) Uani 1 1 d . . . . .
N5 N -0.1931(4) 0.5792(3) 0.44499(15) 0.0324(9) Uani 1 1 d . . . . .
N6 N -0.1019(4) 0.3667(3) 0.46700(15) 0.0330(9) Uani 1 1 d . . . . .
B1 B 0.9526(6) 0.0467(5) 0.2908(2) 0.0416(14) Uani 1 1 d . . . . .
Cl1 Cl 0.0755(4) 0.4454(3) 0.28950(11) 0.1429(13) Uani 1 1 d . . . . .
Cl2 Cl -0.0119(4) 0.5035(3) 0.19022(14) 0.1725(18) Uani 1 1 d . . . . .
Cl3 Cl 0.3978(9) 0.8709(5) 0.3323(3) 0.339(5) Uani 1 1 d . . . . .
Cl4 Cl 0.3904(4) 0.9627(4) 0.4131(2) 0.240(3) Uani 1 1 d . . . . .
C1 C 1.1513(8) 0.7793(4) 0.0518(3) 0.0643(19) Uani 1 1 d . . . . .
H1 H 1.144246 0.769661 0.019086 0.077 Uiso 1 1 calc R U . . .
C2 C 1.1952(9) 0.7040(5) 0.0863(3) 0.080(2) Uani 1 1 d . . . . .
H2 H 1.216253 0.643984 0.077163 0.096 Uiso 1 1 calc R U . . .
C3 C 1.2091(9) 0.7126(6) 0.1317(3) 0.085(3) Uani 1 1 d . . . . .
H3 H 1.234613 0.659517 0.156432 0.102 Uiso 1 1 calc R U . . .
C4 C 1.1845(12) 0.8033(8) 0.1420(4) 0.116(3) Uani 1 1 d . U . . .
H4 H 1.201089 0.815412 0.173440 0.139 Uiso 1 1 calc R U . . .
C5 C 1.1355(13) 0.8759(7) 0.1057(3) 0.120(5) Uani 1 1 d . . . . .
C6 C 1.1482(8) 1.0014(8) 0.1061(3) 0.094(3) Uani 1 1 d . U . . .
H6A H 1.155741 1.013006 0.139878 0.113 Uiso 1 1 calc R U . . .
H6B H 1.223745 1.030623 0.083215 0.113 Uiso 1 1 calc R U . . .
C7 C 1.0230(7) 1.1400(5) 0.0862(3) 0.0601(14) Uani 1 1 d . U . . .
H7A H 1.008078 1.152717 0.120225 0.072 Uiso 1 1 calc R U . . .
H7B H 0.948383 1.172792 0.066992 0.072 Uiso 1 1 calc R U . . .
C8 C 0.9047(7) 0.9973(6) 0.1189(3) 0.078(2) Uani 1 1 d D U . . .
H8A H 0.908017 1.009141 0.152807 0.093 Uiso 1 1 calc R U . . .
H8B H 0.900072 0.927586 0.121121 0.093 Uiso 1 1 calc R U . . .
C9 C 0.7781(6) 1.0514(7) 0.0946(2) 0.081(3) Uani 1 1 d D U . . .
C10 C 0.6582(7) 1.0694(8) 0.1232(3) 0.099(3) Uani 1 1 d . . . . .
H10 H 0.660516 1.067828 0.157628 0.119 Uiso 1 1 calc R U . . .
C11 C 0.5405(6) 1.0890(5) 0.1021(3) 0.0599(17) Uani 1 1 d . . . . .
H11 H 0.460485 1.104472 0.121005 0.072 Uiso 1 1 calc R U . . .
C12 C 0.5383(7) 1.0860(6) 0.0538(3) 0.068(2) Uani 1 1 d . . . . .
H12 H 0.455927 1.095994 0.038276 0.082 Uiso 1 1 calc R U . . .
C13 C 0.6575(6) 1.0685(6) 0.0276(2) 0.0636(19) Uani 1 1 d . . . . .
H13 H 0.654842 1.067731 -0.006613 0.076 Uiso 1 1 calc R U . . .
C14 C 0.8103(5) 0.8175(4) -0.01202(19) 0.0359(11) Uani 1 1 d . U . . .
C15 C 0.8401(7) 0.8188(5) -0.0614(3) 0.0624(16) Uani 1 1 d . U . . .
C16 C 0.7753(7) 0.7630(5) -0.0872(2) 0.0558(15) Uani 1 1 d . U . . .
H16 H 0.792040 0.772188 -0.122233 0.067 Uiso 1 1 calc R U . . .
C17 C 0.6895(6) 0.6965(4) -0.0632(2) 0.0474(14) Uani 1 1 d . . . . .
C18 C 0.6673(6) 0.6892(4) -0.0123(2) 0.0511(16) Uani 1 1 d . . . . .
H18 H 0.608893 0.641561 0.005521 0.061 Uiso 1 1 calc R U . . .
C19 C 0.7244(5) 0.7468(3) 0.0147(2) 0.0387(12) Uani 1 1 d . . . . .
C20 C 0.6906(7) 0.7343(5) 0.0715(2) 0.0605(19) Uani 1 1 d . . . . .
C21 C 0.6135(9) 0.8224(6) 0.0834(3) 0.085(3) Uani 1 1 d . . . . .
H21A H 0.590804 0.813283 0.119297 0.128 Uiso 1 1 calc R U . . .
H21B H 0.530243 0.832963 0.066273 0.128 Uiso 1 1 calc R U . . .
H21C H 0.669565 0.877998 0.072258 0.128 Uiso 1 1 calc R U . . .
C22 C 0.8210(9) 0.7152(7) 0.0980(3) 0.102(4) Uani 1 1 d . . . . .
H22A H 0.870845 0.659339 0.088882 0.153 Uiso 1 1 calc R U . . .
H22B H 0.798543 0.702972 0.134038 0.153 Uiso 1 1 calc R U . . .
H22C H 0.876898 0.771093 0.088173 0.153 Uiso 1 1 calc R U . . .
C23 C 0.6026(9) 0.6475(6) 0.0924(3) 0.089(3) Uani 1 1 d . . . . .
H23A H 0.651019 0.589216 0.085609 0.133 Uiso 1 1 calc R U . . .
H23B H 0.517381 0.656502 0.076563 0.133 Uiso 1 1 calc R U . . .
H23C H 0.583715 0.641633 0.128358 0.133 Uiso 1 1 calc R U . . .
C24 C 0.6224(9) 0.6297(5) -0.0901(3) 0.081(3) Uani 1 1 d . U . . .
C25 C 0.6338(15) 0.6610(9) -0.1434(4) 0.146(5) Uani 1 1 d . U . . .
H25A H 0.729029 0.657021 -0.155958 0.219 Uiso 1 1 calc R U . . .
H25B H 0.598596 0.727226 -0.152103 0.219 Uiso 1 1 calc R U . . .
H25C H 0.581702 0.619892 -0.158208 0.219 Uiso 1 1 calc R U . . .
C26 C 0.6537(12) 0.5302(5) -0.0687(5) 0.124(4) Uani 1 1 d . . . . .
H26A H 0.596613 0.489345 -0.081693 0.185 Uiso 1 1 calc R U . . .
H26B H 0.636686 0.519516 -0.032452 0.185 Uiso 1 1 calc R U . . .
H26C H 0.749026 0.514478 -0.077385 0.185 Uiso 1 1 calc R U . . .
C27 C 0.4611(11) 0.6411(8) -0.0780(5) 0.134(5) Uani 1 1 d . . . . .
H27A H 0.430201 0.707071 -0.091192 0.201 Uiso 1 1 calc R U . . .
H27B H 0.439080 0.625801 -0.042033 0.201 Uiso 1 1 calc R U . . .
H27C H 0.415925 0.597408 -0.093620 0.201 Uiso 1 1 calc R U . . .
C28 C -0.3078(5) 0.5384(4) 0.4416(2) 0.0422(12) Uani 1 1 d . . . . .
H28 H -0.318482 0.474176 0.458665 0.051 Uiso 1 1 calc R U . . .
C29 C -0.4113(6) 0.5833(5) 0.4150(2) 0.0541(16) Uani 1 1 d . . . . .
H29 H -0.491019 0.550892 0.413806 0.065 Uiso 1 1 calc R U . . .
C30 C -0.3974(7) 0.6758(5) 0.3902(3) 0.0601(17) Uani 1 1 d . . . . .
H30 H -0.466684 0.708193 0.370888 0.072 Uiso 1 1 calc R U . . .
C31 C -0.2809(6) 0.7219(4) 0.3937(2) 0.0523(15) Uani 1 1 d . . . . .
H31 H -0.269137 0.786125 0.376820 0.063 Uiso 1 1 calc R U . . .
C32 C -0.1818(5) 0.6718(4) 0.42239(19) 0.0366(11) Uani 1 1 d . . . . .
C33 C -0.0589(5) 0.7193(4) 0.43131(19) 0.0368(11) Uani 1 1 d . . . . .
H33A H -0.041975 0.775532 0.404220 0.044 Uiso 1 1 calc R U . . .
H33B H -0.075364 0.742139 0.462910 0.044 Uiso 1 1 calc R U . . .
C34 C 0.1770(5) 0.6982(4) 0.44757(19) 0.0373(11) Uani 1 1 d . . . . .
H34A H 0.187071 0.762309 0.426029 0.045 Uiso 1 1 calc R U . . .
H34B H 0.260791 0.659312 0.442265 0.045 Uiso 1 1 calc R U . . .
C35 C 0.0930(5) 0.6328(4) 0.38284(18) 0.0372(11) Uani 1 1 d . . . . .
H35A H 0.102373 0.694718 0.359214 0.045 Uiso 1 1 calc R U . . .
H35B H 0.014033 0.602394 0.374367 0.045 Uiso 1 1 calc R U . . .
C36 C 0.2174(5) 0.5702(3) 0.37409(18) 0.0338(11) Uani 1 1 d . . . . .
C37 C 0.3011(5) 0.6004(4) 0.33103(18) 0.0362(11) Uani 1 1 d . . . . .
H37 H 0.288388 0.663496 0.312427 0.043 Uiso 1 1 calc R U . . .
C38 C 0.4014(5) 0.5412(4) 0.31480(17) 0.0352(11) Uani 1 1 d . . . . .
C39 C 0.4176(5) 0.4497(4) 0.34411(17) 0.0337(11) Uani 1 1 d . . . . .
H39 H 0.485716 0.407468 0.333109 0.040 Uiso 1 1 calc R U . . .
C40 C 0.3399(5) 0.4161(4) 0.38866(17) 0.0307(10) Uani 1 1 d . . . . .
C41 C 0.2386(5) 0.4799(3) 0.40482(17) 0.0289(10) Uani 1 1 d . . . . .
C42 C 0.4883(6) 0.5686(4) 0.2656(2) 0.0471(14) Uani 1 1 d . . . . .
C43 C 0.4676(8) 0.6755(4) 0.2423(2) 0.065(2) Uani 1 1 d . . . . .
H43A H 0.491215 0.714070 0.265552 0.098 Uiso 1 1 calc R U . . .
H43B H 0.372880 0.689486 0.235369 0.098 Uiso 1 1 calc R U . . .
H43C H 0.525727 0.691068 0.211349 0.098 Uiso 1 1 calc R U . . .
C44 C 0.6378(7) 0.5473(5) 0.2730(2) 0.0627(18) Uani 1 1 d . . . . .
H44A H 0.664817 0.583247 0.296829 0.094 Uiso 1 1 calc R U . . .
H44B H 0.691318 0.566280 0.241184 0.094 Uiso 1 1 calc R U . . .
H44C H 0.653507 0.478717 0.285754 0.094 Uiso 1 1 calc R U . . .
C45 C 0.4446(8) 0.5111(5) 0.2293(2) 0.0601(18) Uani 1 1 d . . . . .
H45A H 0.495652 0.530182 0.196945 0.090 Uiso 1 1 calc R U . . .
H45B H 0.347774 0.523434 0.225428 0.090 Uiso 1 1 calc R U . . .
H45C H 0.462376 0.442748 0.242130 0.090 Uiso 1 1 calc R U . . .
C46 C 0.3663(5) 0.3141(4) 0.41832(18) 0.0364(11) Uani 1 1 d . . . . .
C47 C 0.4737(6) 0.2570(4) 0.3915(2) 0.0474(14) Uani 1 1 d . . . . .
H47A H 0.487396 0.193008 0.411957 0.071 Uiso 1 1 calc R U . . .
H47B H 0.558957 0.289969 0.386034 0.071 Uiso 1 1 calc R U . . .
H47C H 0.443508 0.251502 0.359519 0.071 Uiso 1 1 calc R U . . .
C48 C 0.4156(7) 0.3192(5) 0.4686(2) 0.0567(16) Uani 1 1 d . . . . .
H48A H 0.347712 0.354608 0.486659 0.085 Uiso 1 1 calc R U . . .
H48B H 0.500936 0.352053 0.463225 0.085 Uiso 1 1 calc R U . . .
H48C H 0.429600 0.254399 0.487974 0.085 Uiso 1 1 calc R U . . .
C49 C 0.2366(6) 0.2586(4) 0.4259(3) 0.0543(16) Uani 1 1 d . . . . .
H49A H 0.165504 0.291857 0.443774 0.082 Uiso 1 1 calc R U . . .
H49B H 0.253758 0.194103 0.445213 0.082 Uiso 1 1 calc R U . . .
H49C H 0.207461 0.254396 0.393504 0.082 Uiso 1 1 calc R U . . .
C50 C -0.0874(6) 0.3635(4) 0.41880(19) 0.0395(12) Uani 1 1 d . . . . .
H50 H -0.047383 0.415724 0.396254 0.047 Uiso 1 1 calc R U . . .
C51 C -0.1274(6) 0.2886(4) 0.4000(2) 0.0440(13) Uani 1 1 d . . . . .
H51 H -0.118326 0.290260 0.365291 0.053 Uiso 1 1 calc R U . . .
C52 C -0.1807(6) 0.2113(4) 0.4328(2) 0.0493(14) Uani 1 1 d . . . . .
H52 H -0.205696 0.157250 0.421320 0.059 Uiso 1 1 calc R U . . .
C53 C -0.1972(6) 0.2135(4) 0.4825(2) 0.0460(13) Uani 1 1 d . . . . .
H53 H -0.235621 0.161441 0.505597 0.055 Uiso 1 1 calc R U . . .
C54 C -0.1576(5) 0.2922(4) 0.49872(19) 0.0351(11) Uani 1 1 d . . . . .
C55 C 0.8605(6) 0.1417(4) 0.2662(2) 0.0457(13) Uani 1 1 d . . . . .
C56 C 0.7559(6) 0.1879(4) 0.2898(2) 0.0476(14) Uani 1 1 d . . . . .
H56 H 0.733341 0.165254 0.324298 0.057 Uiso 1 1 calc R U . . .
C57 C 0.6823(7) 0.2666(5) 0.2650(2) 0.0562(16) Uani 1 1 d . . . . .
H57 H 0.611221 0.296163 0.282676 0.067 Uiso 1 1 calc R U . . .
C58 C 0.7113(8) 0.3016(5) 0.2155(3) 0.0656(19) Uani 1 1 d . . . . .
H58 H 0.660314 0.354563 0.198458 0.079 Uiso 1 1 calc R U . . .
C59 C 0.8155(10) 0.2587(6) 0.1910(2) 0.091(3) Uani 1 1 d . . . . .
H59 H 0.838024 0.282365 0.156646 0.109 Uiso 1 1 calc R U . . .
C60 C 0.8875(9) 0.1818(6) 0.2157(2) 0.080(3) Uani 1 1 d . . . . .
H60 H 0.959710 0.154045 0.197594 0.096 Uiso 1 1 calc R U . . .
C61 C 1.1097(6) 0.0751(5) 0.2739(2) 0.0523(15) Uani 1 1 d . . . . .
C62 C 1.1591(8) 0.1559(5) 0.2874(3) 0.073(2) Uani 1 1 d . . . . .
H62 H 1.101270 0.190594 0.307484 0.087 Uiso 1 1 calc R U . . .
C63 C 1.2899(12) 0.1862(8) 0.2724(4) 0.111(4) Uani 1 1 d . . . . .
H63 H 1.319036 0.241474 0.281704 0.133 Uiso 1 1 calc R U . . .
C64 C 1.3771(12) 0.1361(12) 0.2440(4) 0.140(6) Uani 1 1 d . . . . .
H64 H 1.466646 0.155991 0.234224 0.168 Uiso 1 1 calc R U . . .
C65 C 1.3335(9) 0.0583(11) 0.2303(3) 0.124(5) Uani 1 1 d . . . . .
H65 H 1.393106 0.023369 0.210937 0.149 Uiso 1 1 calc R U . . .
C66 C 1.2015(7) 0.0291(7) 0.2444(2) 0.077(2) Uani 1 1 d . . . . .
H66 H 1.173239 -0.024569 0.233349 0.092 Uiso 1 1 calc R U . . .
C67 C 0.9110(6) -0.0467(4) 0.27017(19) 0.0453(13) Uani 1 1 d . . . . .
C68 C 0.9855(8) -0.1330(4) 0.2792(2) 0.0610(17) Uani 1 1 d . . . . .
H68 H 1.064622 -0.136036 0.296311 0.073 Uiso 1 1 calc R U . . .
C69 C 0.9520(12) -0.2137(5) 0.2649(3) 0.090(3) Uani 1 1 d . . . . .
H69 H 1.008917 -0.269907 0.271306 0.107 Uiso 1 1 calc R U . . .
C70 C 0.8366(13) -0.2145(7) 0.2412(3) 0.098(4) Uani 1 1 d . . . . .
H70 H 0.813419 -0.269957 0.230598 0.118 Uiso 1 1 calc R U . . .
C71 C 0.7565(9) -0.1327(8) 0.2336(3) 0.091(3) Uani 1 1 d . . . . .
H71 H 0.674056 -0.132448 0.218767 0.110 Uiso 1 1 calc R U . . .
C72 C 0.7927(7) -0.0491(6) 0.2471(3) 0.070(2) Uani 1 1 d . . . . .
H72 H 0.735570 0.006939 0.240423 0.084 Uiso 1 1 calc R U . . .
C73 C 0.9227(6) 0.0166(4) 0.35150(19) 0.0402(12) Uani 1 1 d . . . . .
C74 C 1.0186(6) 0.0130(4) 0.3852(2) 0.0489(14) Uani 1 1 d . . . . .
H74 H 1.106983 0.032786 0.373090 0.059 Uiso 1 1 calc R U . . .
C75 C 0.9909(7) -0.0182(5) 0.4359(2) 0.0565(16) Uani 1 1 d . . . . .
H75 H 1.060151 -0.019415 0.457471 0.068 Uiso 1 1 calc R U . . .
C76 C 0.8658(8) -0.0470(4) 0.4551(2) 0.0556(16) Uani 1 1 d . . . . .
H76 H 0.847198 -0.068809 0.489837 0.067 Uiso 1 1 calc R U . . .
C77 C 0.7674(7) -0.0441(4) 0.4234(2) 0.0542(15) Uani 1 1 d . . . . .
H77 H 0.679138 -0.063198 0.436116 0.065 Uiso 1 1 calc R U . . .
C78 C 0.7958(6) -0.0133(4) 0.3726(2) 0.0476(14) Uani 1 1 d . . . . .
H78 H 0.725822 -0.012648 0.351390 0.057 Uiso 1 1 calc R U . . .
C79 C 0.4031(13) 0.9802(11) 0.3519(7) 0.227(11) Uani 1 1 d . . . . .
H79A H 0.489162 1.010700 0.338533 0.272 Uiso 1 1 calc R U . . .
H79B H 0.327925 1.023841 0.338760 0.272 Uiso 1 1 calc R U . . .
C80 C 0.0037(11) 0.4119(7) 0.2424(3) 0.100(3) Uani 1 1 d . . . . .
H80A H -0.087127 0.388368 0.254860 0.120 Uiso 1 1 calc R U . . .
H80B H 0.059063 0.358122 0.232269 0.120 Uiso 1 1 calc R U . . .


_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
Tb1 O1 2.201(3) 2_775 ?
Tb1 O1 2.201(3) . ?
Tb1 N3 2.597(4) . ?
Tb1 N3 2.597(4) 2_775 ?
Tb1 N2 2.609(4) . ?
Tb1 N2 2.609(4) 2_775 ?
Tb1 N1 2.609(4) . ?
Tb1 N1 2.609(4) 2_775 ?
Tb2 O2 2.207(3) . ?
Tb2 O2 2.207(3) 2_566 ?
Tb2 N6 2.575(4) . ?
Tb2 N6 2.575(4) 2_566 ?
Tb2 N4 2.613(4) 2_566 ?
Tb2 N4 2.613(4) . ?
Tb2 N5 2.617(4) . ?
Tb2 N5 2.617(4) 2_566 ?
O1 C14 1.331(6) . ?
O2 C41 1.331(6) . ?
N1 C9 1.326(7) . ?
N1 C13 1.328(7) . ?
N2 C8 1.415(8) . ?
N2 C6 1.409(9) . ?
N2 C7 1.536(8) . ?
N3 C5 1.304(8) . ?
N3 C1 1.311(7) . ?
N4 C34 1.467(6) . ?
N4 C33 1.482(6) . ?
N4 C35 1.492(6) . ?
N5 C28 1.333(7) . ?
N5 C32 1.350(7) . ?
N6 C50 1.335(6) . ?
N6 C54 1.344(7) . ?
B1 C61 1.640(9) . ?
B1 C67 1.646(8) . ?
B1 C73 1.647(8) . ?
B1 C55 1.651(9) . ?
Cl1 C80 1.706(10) . ?
Cl2 C80 1.748(9) . ?
Cl3 C79 1.76(2) . ?
Cl4 C79 1.65(2) . ?
C1 C2 1.362(10) . ?
C2 C3 1.306(11) . ?
C3 C4 1.388(13) . ?
C4 C5 1.386(11) . ?
C5 C6 1.812(14) . ?
C7 C15 1.558(10) 2_775 ?
C8 C9 1.568(8) . ?
C9 C10 1.407(9) . ?
C10 C11 1.343(10) . ?
C11 C12 1.347(10) . ?
C12 C13 1.367(9) . ?
C14 C15 1.365(8) . ?
C14 C19 1.406(7) . ?
C15 C16 1.394(9) . ?
C16 C17 1.345(9) . ?
C17 C18 1.385(8) . ?
C17 C24 1.541(7) . ?
C18 C19 1.395(7) . ?
C19 C20 1.549(8) . ?
C20 C21 1.513(11) . ?
C20 C22 1.531(10) . ?
C20 C23 1.544(8) . ?
C24 C25 1.443(13) . ?
C24 C26 1.452(11) . ?
C24 C27 1.613(14) . ?
C28 C29 1.370(8) . ?
C29 C30 1.368(9) . ?
C30 C31 1.388(9) . ?
C31 C32 1.393(8) . ?
C32 C33 1.498(7) . ?
C34 C54 1.511(7) 2_566 ?
C35 C36 1.512(7) . ?
C36 C37 1.393(7) . ?
C36 C41 1.408(7) . ?
C37 C38 1.372(7) . ?
C38 C39 1.399(7) . ?
C38 C42 1.533(7) . ?
C39 C40 1.402(7) . ?
C40 C41 1.420(7) . ?
C40 C46 1.540(7) . ?
C42 C44 1.524(9) . ?
C42 C45 1.529(8) . ?
C42 C43 1.542(8) . ?
C46 C48 1.532(8) . ?
C46 C49 1.532(8) . ?
C46 C47 1.533(7) . ?
C50 C51 1.378(7) . ?
C51 C52 1.377(8) . ?
C52 C53 1.372(8) . ?
C53 C54 1.386(7) . ?
C55 C56 1.382(8) . ?
C55 C60 1.403(9) . ?
C56 C57 1.396(9) . ?
C57 C58 1.364(9) . ?
C58 C59 1.368(10) . ?
C59 C60 1.368(10) . ?
C61 C66 1.392(10) . ?
C61 C62 1.415(9) . ?
C62 C63 1.396(13) . ?
C63 C64 1.382(18) . ?
C64 C65 1.355(18) . ?
C65 C66 1.398(11) . ?
C67 C72 1.396(9) . ?
C67 C68 1.390(9) . ?
C68 C69 1.365(10) . ?
C69 C70 1.374(14) . ?
C70 C71 1.365(14) . ?
C71 C72 1.400(11) . ?
C73 C74 1.386(8) . ?
C73 C78 1.394(8) . ?
C74 C75 1.384(8) . ?
C75 C76 1.360(10) . ?
C76 C77 1.367(9) . ?
C77 C78 1.386(8) . ?

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
O1 Tb1 O1 180.0 2_775 . ?
O1 Tb1 N3 104.43(14) 2_775 . ?
O1 Tb1 N3 75.57(14) . . ?
O1 Tb1 N3 75.57(14) 2_775 2_775 ?
O1 Tb1 N3 104.43(14) . 2_775 ?
N3 Tb1 N3 180.00(16) . 2_775 ?
O1 Tb1 N2 73.16(12) 2_775 . ?
O1 Tb1 N2 106.84(12) . . ?
N3 Tb1 N2 63.92(14) . . ?
N3 Tb1 N2 116.08(14) 2_775 . ?
O1 Tb1 N2 106.84(12) 2_775 2_775 ?
O1 Tb1 N2 73.16(12) . 2_775 ?
N3 Tb1 N2 116.08(14) . 2_775 ?
N3 Tb1 N2 63.92(14) 2_775 2_775 ?
N2 Tb1 N2 180.0 . 2_775 ?
O1 Tb1 N1 104.74(13) 2_775 . ?
O1 Tb1 N1 75.26(13) . . ?
N3 Tb1 N1 107.51(13) . . ?
N3 Tb1 N1 72.49(13) 2_775 . ?
N2 Tb1 N1 63.99(13) . . ?
N2 Tb1 N1 116.01(13) 2_775 . ?
O1 Tb1 N1 75.26(13) 2_775 2_775 ?
O1 Tb1 N1 104.74(13) . 2_775 ?
N3 Tb1 N1 72.49(13) . 2_775 ?
N3 Tb1 N1 107.51(13) 2_775 2_775 ?
N2 Tb1 N1 116.01(13) . 2_775 ?
N2 Tb1 N1 63.99(13) 2_775 2_775 ?
N1 Tb1 N1 180.0 . 2_775 ?
O2 Tb2 O2 180.0 . 2_566 ?
O2 Tb2 N6 75.22(13) . . ?
O2 Tb2 N6 104.79(13) 2_566 . ?
O2 Tb2 N6 104.78(13) . 2_566 ?
O2 Tb2 N6 75.21(13) 2_566 2_566 ?
N6 Tb2 N6 180.0 . 2_566 ?
O2 Tb2 N4 107.45(11) . 2_566 ?
O2 Tb2 N4 72.55(12) 2_566 2_566 ?
N6 Tb2 N4 64.37(12) . 2_566 ?
N6 Tb2 N4 115.63(12) 2_566 2_566 ?
O2 Tb2 N4 72.55(12) . . ?
O2 Tb2 N4 107.45(11) 2_566 . ?
N6 Tb2 N4 115.63(12) . . ?
N6 Tb2 N4 64.37(12) 2_566 . ?
N4 Tb2 N4 180.0 2_566 . ?
O2 Tb2 N5 104.43(12) . . ?
O2 Tb2 N5 75.57(12) 2_566 . ?
N6 Tb2 N5 72.54(13) . . ?
N6 Tb2 N5 107.46(13) 2_566 . ?
N4 Tb2 N5 115.93(12) 2_566 . ?
N4 Tb2 N5 64.07(12) . . ?
O2 Tb2 N5 75.57(12) . 2_566 ?
O2 Tb2 N5 104.43(12) 2_566 2_566 ?
N6 Tb2 N5 107.46(13) . 2_566 ?
N6 Tb2 N5 72.54(13) 2_566 2_566 ?
N4 Tb2 N5 64.07(12) 2_566 2_566 ?
N4 Tb2 N5 115.93(12) . 2_566 ?
N5 Tb2 N5 180.00(11) . 2_566 ?
C14 O1 Tb1 148.0(3) . . ?
C41 O2 Tb2 149.1(3) . . ?
C9 N1 C13 116.9(5) . . ?
C9 N1 Tb1 117.4(4) . . ?
C13 N1 Tb1 125.1(4) . . ?
C8 N2 C6 117.7(6) . . ?
C8 N2 C7 108.0(5) . . ?
C6 N2 C7 100.8(6) . . ?
C8 N2 Tb1 107.7(4) . . ?
C6 N2 Tb1 112.5(4) . . ?
C7 N2 Tb1 109.7(3) . . ?
C5 N3 C1 116.4(6) . . ?
C5 N3 Tb1 119.6(4) . . ?
C1 N3 Tb1 123.6(4) . . ?
C34 N4 C33 110.2(4) . . ?
C34 N4 C35 109.5(4) . . ?
C33 N4 C35 106.6(4) . . ?
C34 N4 Tb2 110.7(3) . . ?
C33 N4 Tb2 107.2(3) . . ?
C35 N4 Tb2 112.6(3) . . ?
C28 N5 C32 117.3(4) . . ?
C28 N5 Tb2 125.1(3) . . ?
C32 N5 Tb2 117.2(3) . . ?
C50 N6 C54 117.9(4) . . ?
C50 N6 Tb2 121.3(3) . . ?
C54 N6 Tb2 120.3(3) . . ?
C61 B1 C67 112.8(5) . . ?
C61 B1 C73 112.4(4) . . ?
C67 B1 C73 104.6(5) . . ?
C61 B1 C55 105.0(5) . . ?
C67 B1 C55 109.6(5) . . ?
C73 B1 C55 112.6(5) . . ?
N3 C1 C2 123.6(7) . . ?
C3 C2 C1 121.4(7) . . ?
C2 C3 C4 116.6(7) . . ?
C3 C4 C5 118.9(9) . . ?
N3 C5 C4 122.8(8) . . ?
N3 C5 C6 110.5(6) . . ?
C4 C5 C6 123.0(9) . . ?
N2 C6 C5 96.6(6) . . ?
N2 C7 C15 111.5(5) . 2_775 ?
N2 C8 C9 107.6(6) . . ?
N1 C9 C10 120.6(6) . . ?
N1 C9 C8 114.4(5) . . ?
C10 C9 C8 122.0(7) . . ?
C11 C10 C9 120.6(7) . . ?
C12 C11 C10 118.6(6) . . ?
C11 C12 C13 118.5(6) . . ?
N1 C13 C12 124.7(6) . . ?
O1 C14 C15 119.4(5) . . ?
O1 C14 C19 123.2(5) . . ?
C15 C14 C19 117.3(5) . . ?
C14 C15 C16 122.9(6) . . ?
C14 C15 C7 118.0(6) . 2_775 ?
C16 C15 C7 116.7(6) . 2_775 ?
C17 C16 C15 121.1(6) . . ?
C16 C17 C18 116.1(5) . . ?
C16 C17 C24 122.4(6) . . ?
C18 C17 C24 121.4(6) . . ?
C17 C18 C19 124.9(5) . . ?
C18 C19 C14 117.2(5) . . ?
C18 C19 C20 120.8(5) . . ?
C14 C19 C20 121.9(5) . . ?
C21 C20 C22 110.8(7) . . ?
C21 C20 C23 107.9(7) . . ?
C22 C20 C23 106.4(6) . . ?
C21 C20 C19 110.0(5) . . ?
C22 C20 C19 109.9(6) . . ?
C23 C20 C19 111.8(5) . . ?
C25 C24 C26 119.2(9) . . ?
C25 C24 C17 113.0(6) . . ?
C26 C24 C17 110.9(6) . . ?
C25 C24 C27 100.8(9) . . ?
C26 C24 C27 103.6(8) . . ?
C17 C24 C27 107.8(7) . . ?
N5 C28 C29 124.1(6) . . ?
C30 C29 C28 118.6(6) . . ?
C29 C30 C31 119.3(6) . . ?
C30 C31 C32 118.6(6) . . ?
N5 C32 C31 122.0(5) . . ?
N5 C32 C33 116.5(4) . . ?
C31 C32 C33 121.5(5) . . ?
N4 C33 C32 111.5(4) . . ?
N4 C34 C54 111.2(4) . 2_566 ?
N4 C35 C36 117.6(4) . . ?
C37 C36 C41 121.2(5) . . ?
C37 C36 C35 117.1(4) . . ?
C41 C36 C35 121.3(4) . . ?
C38 C37 C36 121.6(5) . . ?
C37 C38 C39 116.8(4) . . ?
C37 C38 C42 123.4(5) . . ?
C39 C38 C42 119.7(5) . . ?
C38 C39 C40 124.3(5) . . ?
C39 C40 C41 117.4(4) . . ?
C39 C40 C46 120.2(4) . . ?
C41 C40 C46 122.4(4) . . ?
O2 C41 C36 118.4(4) . . ?
O2 C41 C40 123.2(4) . . ?
C36 C41 C40 118.4(4) . . ?
C44 C42 C45 109.8(5) . . ?
C44 C42 C38 111.0(5) . . ?
C45 C42 C38 108.3(5) . . ?
C44 C42 C43 108.5(5) . . ?
C45 C42 C43 107.8(5) . . ?
C38 C42 C43 111.4(5) . . ?
C48 C46 C49 110.3(5) . . ?
C48 C46 C47 108.0(5) . . ?
C49 C46 C47 106.7(5) . . ?
C48 C46 C40 109.3(4) . . ?
C49 C46 C40 109.9(4) . . ?
C47 C46 C40 112.6(4) . . ?
N6 C50 C51 123.6(5) . . ?
C50 C51 C52 118.2(5) . . ?
C53 C52 C51 119.0(5) . . ?
C52 C53 C54 119.7(5) . . ?
N6 C54 C53 121.6(5) . . ?
N6 C54 C34 115.4(4) . 2_566 ?
C53 C54 C34 122.9(5) . 2_566 ?
C56 C55 C60 114.3(6) . . ?
C56 C55 B1 127.3(5) . . ?
C60 C55 B1 118.4(5) . . ?
C55 C56 C57 122.4(6) . . ?
C58 C57 C56 120.8(6) . . ?
C59 C58 C57 118.4(7) . . ?
C58 C59 C60 120.4(7) . . ?
C59 C60 C55 123.6(7) . . ?
C66 C61 C62 114.7(7) . . ?
C66 C61 B1 125.8(6) . . ?
C62 C61 B1 119.4(6) . . ?
C63 C62 C61 122.2(10) . . ?
C64 C63 C62 120.2(10) . . ?
C65 C64 C63 119.3(10) . . ?
C64 C65 C66 120.6(12) . . ?
C61 C66 C65 123.0(9) . . ?
C72 C67 C68 114.6(6) . . ?
C72 C67 B1 123.3(6) . . ?
C68 C67 B1 121.7(5) . . ?
C69 C68 C67 124.0(8) . . ?
C68 C69 C70 120.6(9) . . ?
C69 C70 C71 117.7(7) . . ?
C70 C71 C72 121.7(9) . . ?
C67 C72 C71 121.3(8) . . ?
C74 C73 C78 114.7(5) . . ?
C74 C73 B1 124.8(5) . . ?
C78 C73 B1 120.5(5) . . ?
C75 C74 C73 122.8(6) . . ?
C76 C75 C74 120.9(6) . . ?
C75 C76 C77 118.6(6) . . ?
C76 C77 C78 120.4(6) . . ?
C77 C78 C73 122.8(6) . . ?
Cl4 C79 Cl3 110.6(8) . . ?
Cl1 C80 Cl2 113.9(6) . . ?

_refine_diff_density_max         2.506
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.101




