# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_Tb4NCS2
_audit_block_doi                 10.5517/ccdc.csd.cc1ly30n
_database_code_depnum_ccdc_archive 'CCDC 1487721'
_audit_update_record             
;
2016-06-27 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H72 N6 O23 S2 Tb4'
_chemical_formula_weight         1848.95

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'
S S 0.1246 0.1234 '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'

_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                   10.1491(6)
_cell_length_b                   12.5665(7)
_cell_length_c                   13.2970(8)
_cell_angle_alpha                87.4245(12)
_cell_angle_beta                 82.0759(12)
_cell_angle_gamma                68.9009(12)
_cell_volume                     1567.06(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    3283
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      26.05

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.959
_exptl_crystal_F_000             902
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    4.606
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.361
_exptl_absorpt_correction_T_max  0.380
_exptl_absorpt_process_details   (sadabs;bruker,2000)
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(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            9834
_diffrn_reflns_av_unetI/netI     0.0888
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.546
_diffrn_reflns_theta_max         26.085
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             6148
_reflns_number_gt                4396
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0733P)²] 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         6148
_refine_ls_number_parameters     408
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.1408
_refine_ls_wR_factor_gt          0.1270
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.002
_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
C1 C 0.7814(12) 0.3457(9) 0.5213(8) 0.032(3) Uani 1 1 d . . . . .
H1A H 0.7962 0.3939 0.5702 0.038 Uiso 1 1 calc R U . . .
H1B H 0.6864 0.3437 0.5394 0.038 Uiso 1 1 calc R U . . .
C2 C 0.9186(11) 0.4351(9) 0.3950(8) 0.035(3) Uani 1 1 d . . . . .
H2A H 0.9166 0.4737 0.3300 0.041 Uiso 1 1 calc R U . . .
H2B H 0.9138 0.4884 0.4471 0.041 Uiso 1 1 calc R U . . .
C3 C 0.7923(12) 0.3965(8) 0.4163(8) 0.031(2) Uani 1 1 d . . . . .
C4 C 0.6582(13) 0.5052(9) 0.4076(8) 0.039(3) Uani 1 1 d . . . . .
H4A H 0.6681 0.5397 0.3425 0.059 Uiso 1 1 calc R U . . .
H4B H 0.6486 0.5583 0.4602 0.059 Uiso 1 1 calc R U . . .
H4C H 0.5751 0.4845 0.4148 0.059 Uiso 1 1 calc R U . . .
C5 C 0.7297(10) 0.3085(9) 0.2812(8) 0.030(2) Uani 1 1 d . U . . .
H5 H 0.6484 0.3738 0.2820 0.036 Uiso 1 1 calc R U . . .
C6 C 0.7488(11) 0.2192(9) 0.2104(8) 0.028(2) Uani 1 1 d . . . . .
C7 C 0.6853(11) 0.2484(9) 0.1214(7) 0.029(2) Uani 1 1 d . . . . .
H7 H 0.6255 0.3232 0.1128 0.035 Uiso 1 1 calc R U . . .
C8 C 0.7080(11) 0.1710(9) 0.0473(8) 0.032(3) Uani 1 1 d . . . . .
H8 H 0.6659 0.1923 -0.0119 0.038 Uiso 1 1 calc R U . . .
C9 C 0.7950(10) 0.0603(9) 0.0616(7) 0.025(2) Uani 1 1 d . . . . .
H9 H 0.8136 0.0069 0.0103 0.030 Uiso 1 1 calc R U . . .
C10 C 0.8549(10) 0.0263(8) 0.1496(7) 0.023(2) Uani 1 1 d . . . . .
C11 C 0.8290(9) 0.1046(8) 0.2297(7) 0.020(2) Uani 1 1 d . . . . .
C12 C 0.9728(10) -0.1724(8) 0.0956(7) 0.022(2) Uani 1 1 d . . . . .
H12A H 1.0675 -0.2290 0.0965 0.027 Uiso 1 1 calc R U . . .
H12B H 0.9665 -0.1411 0.0277 0.027 Uiso 1 1 calc R U . . .
C13 C 0.8662(11) -0.2280(8) 0.1203(8) 0.028(2) Uani 1 1 d . . . . .
H13A H 0.8734 -0.2778 0.0645 0.034 Uiso 1 1 calc R U . . .
H13B H 0.7715 -0.1700 0.1273 0.034 Uiso 1 1 calc R U . . .
C14 C 0.8850(11) -0.2969(8) 0.2168(7) 0.023(2) Uani 1 1 d . . . . .
H14A H 0.8212 -0.3394 0.2245 0.027 Uiso 1 1 calc R U . . .
H14B H 0.9819 -0.3512 0.2126 0.027 Uiso 1 1 calc R U . . .
C15 C 0.7217(10) -0.1982(8) 0.3662(8) 0.023(2) Uani 1 1 d . . . . .
C16 C 0.6082(11) -0.2155(9) 0.3401(8) 0.030(2) Uani 1 1 d . . . . .
H16 H 0.6113 -0.2432 0.2758 0.035 Uiso 1 1 calc R U . . .
C17 C 0.4854(11) -0.1918(9) 0.4100(8) 0.028(2) Uani 1 1 d . . . . .
H17 H 0.4051 -0.2010 0.3915 0.033 Uiso 1 1 calc R U . . .
C18 C 0.4832(10) -0.1551(8) 0.5051(8) 0.027(2) Uani 1 1 d . . . . .
H18 H 0.4018 -0.1412 0.5520 0.032 Uiso 1 1 calc R U . . .
C19 C 0.6022(9) -0.1382(8) 0.5333(7) 0.022(2) Uani 1 1 d . . . . .
C20 C 0.7232(10) -0.1532(8) 0.4618(7) 0.020(2) Uani 1 1 d . . . . .
C21 C 0.5932(10) -0.1025(8) 0.6364(8) 0.025(2) Uani 1 1 d . . . . .
H21 H 0.5029 -0.0726 0.6732 0.029 Uiso 1 1 calc R U . . .
C22 C 0.6793(9) -0.0623(9) 0.7847(7) 0.024(2) Uani 1 1 d . . . . .
C23 C 0.7755(11) -0.1585(9) 0.8451(8) 0.031(2) Uani 1 1 d . . . . .
H23A H 0.7700 -0.1327 0.9137 0.038 Uiso 1 1 calc R U . . .
H23B H 0.7440 -0.2231 0.8488 0.038 Uiso 1 1 calc R U . . .
C24 C 0.7276(10) 0.0396(9) 0.7744(8) 0.027(2) Uani 1 1 d . . . . .
H24A H 0.6460 0.1081 0.7665 0.033 Uiso 1 1 calc R U . . .
H24B H 0.7637 0.0476 0.8364 0.033 Uiso 1 1 calc R U . . .
C25 C 0.5269(10) -0.0246(9) 0.8430(8) 0.030(2) Uani 1 1 d . U . . .
H25A H 0.4606 0.0238 0.8005 0.045 Uiso 1 1 calc R U . . .
H25B H 0.5228 0.0165 0.9032 0.045 Uiso 1 1 calc R U . . .
H25C H 0.5027 -0.0906 0.8615 0.045 Uiso 1 1 calc R U . . .
C26 C 1.3165(13) -0.3164(10) 0.2102(8) 0.038(3) Uani 1 1 d . . . . .
N1 N 0.8190(9) 0.3033(7) 0.3439(6) 0.028(2) Uani 1 1 d . . . . .
N2 N 0.6995(9) -0.1088(7) 0.6813(6) 0.0257(19) Uani 1 1 d . . . . .
N3 N 1.1991(10) -0.2749(8) 0.2476(6) 0.037(2) Uani 1 1 d . . . . .
O1 O 1.0000 0.0000 0.5000 0.034(3) Uani 1 2 d S . P . .
O2 O 0.8822(7) 0.2347(5) 0.5257(5) 0.0240(15) Uani 1 1 d . . . . .
O3 O 1.0494(7) 0.3373(6) 0.3933(6) 0.0345(18) Uani 1 1 d . . . . .
H3D H 1.1159 0.3541 0.3641 0.052 Uiso 1 1 calc R U . . .
O4 O 0.8806(7) 0.0687(5) 0.3162(5) 0.0222(15) Uani 1 1 d . . . . .
O5 O 0.9509(7) -0.0817(5) 0.1672(5) 0.0221(15) Uani 1 1 d . . . . .
O6 O 0.8551(7) -0.2227(6) 0.3047(5) 0.0256(15) Uani 1 1 d . . . . .
O7 O 0.8316(6) -0.1246(6) 0.4775(5) 0.0222(15) Uani 1 1 d . . . . .
O8 O 0.9206(8) -0.1926(6) 0.7958(5) 0.0348(18) Uani 1 1 d . . . . .
H8D H 0.9678 -0.2548 0.8175 0.052 Uiso 1 1 calc R U . . .
O9 O 0.8324(7) 0.0304(5) 0.6928(5) 0.0237(15) Uani 1 1 d . . . . .
O10 O 0.2008(15) 0.4976(12) 0.0194(11) 0.123(5) Uani 1 1 d . U . . .
O11 O 0.0502(14) 0.5883(11) 0.8896(10) 0.112(4) Uani 1 1 d . U . . .
H11E H 0.1170 0.5588 0.9260 0.168 Uiso 1 1 d R U . . .
H11D H 0.0308 0.5277 0.9025 0.168 Uiso 1 1 d R U . . .
O12 O 0.2157(19) 0.4279(13) 0.2704(11) 0.045(6) Uani 0.55(3) 1 d . U P A 1
O12' O 0.328(3) 0.405(2) 0.2739(18) 0.073(9) Uani 0.45(3) 1 d . U P A 2
S1 S 1.4827(3) -0.3776(3) 0.1567(2) 0.0488(8) Uani 1 1 d . . . . .
Tb1 Tb 1.01674(5) -0.12371(4) 0.34872(3) 0.01982(15) Uani 1 1 d . . . . .
Tb2 Tb 1.03933(5) 0.14741(4) 0.38318(3) 0.02064(15) 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
C1 O2 1.407(11) . ?
C1 C3 1.514(14) . ?
C2 O3 1.446(12) . ?
C2 C3 1.515(14) . ?
C3 N1 1.474(12) . ?
C3 C4 1.557(14) . ?
C5 N1 1.297(12) . ?
C5 C6 1.439(14) . ?
C6 C7 1.397(13) . ?
C6 C11 1.407(14) . ?
C7 C8 1.353(14) . ?
C8 C9 1.375(14) . ?
C9 C10 1.374(13) . ?
C10 O5 1.388(11) . ?
C10 C11 1.415(13) . ?
C11 O4 1.322(11) . ?
C12 O5 1.453(11) . ?
C12 C13 1.481(13) . ?
C13 C14 1.509(13) . ?
C14 O6 1.458(10) . ?
C15 C16 1.338(13) . ?
C15 C20 1.419(13) . ?
C15 O6 1.419(11) . ?
C16 C17 1.394(14) . ?
C17 C18 1.361(14) . ?
C18 C19 1.401(13) . ?
C19 C20 1.405(13) . ?
C19 C21 1.442(14) . ?
C20 O7 1.319(11) . ?
C21 N2 1.281(12) . ?
C22 N2 1.478(11) . ?
C22 C24 1.522(14) . ?
C22 C23 1.529(14) . ?
C22 C25 1.547(12) . ?
C23 O8 1.445(12) . ?
C24 O9 1.388(11) . ?
C26 N3 1.163(14) . ?
C26 S1 1.651(12) . ?
N1 Tb2 2.487(8) . ?
N2 Tb2 2.546(8) 2_756 ?
N3 Tb1 2.420(9) . ?
O1 Tb2 2.4711(5) 2_756 ?
O1 Tb2 2.4711(5) . ?
O1 Tb1 2.5473(5) 2_756 ?
O1 Tb1 2.5473(5) . ?
O2 Tb1 2.240(6) 2_756 ?
O2 Tb2 2.331(6) . ?
O3 Tb2 2.436(7) . ?
O4 Tb1 2.368(6) . ?
O4 Tb2 2.447(6) . ?
O5 Tb1 2.575(6) . ?
O6 Tb1 2.526(6) . ?
O7 Tb2 2.362(6) 2_756 ?
O7 Tb1 2.364(6) . ?
O8 Tb2 2.435(7) 2_756 ?
O9 Tb1 2.241(6) 2_756 ?
O9 Tb2 2.336(6) 2_756 ?
Tb1 O2 2.240(6) 2_756 ?
Tb1 O9 2.241(6) 2_756 ?
Tb1 Tb2 3.5480(7) 2_756 ?
Tb1 Tb2 3.5499(7) . ?
Tb2 O9 2.336(6) 2_756 ?
Tb2 O7 2.362(6) 2_756 ?
Tb2 O8 2.435(7) 2_756 ?
Tb2 N2 2.546(8) 2_756 ?
Tb2 Tb1 3.5480(7) 2_756 ?

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
O2 C1 C3 111.7(8) . . ?
O3 C2 C3 109.6(8) . . ?
N1 C3 C1 106.2(8) . . ?
N1 C3 C2 106.3(9) . . ?
C1 C3 C2 112.4(9) . . ?
N1 C3 C4 116.5(9) . . ?
C1 C3 C4 109.7(9) . . ?
C2 C3 C4 105.8(8) . . ?
N1 C5 C6 123.9(9) . . ?
C7 C6 C11 120.2(9) . . ?
C7 C6 C5 118.5(9) . . ?
C11 C6 C5 121.3(9) . . ?
C8 C7 C6 122.0(10) . . ?
C7 C8 C9 118.4(10) . . ?
C10 C9 C8 121.7(10) . . ?
C9 C10 O5 125.2(9) . . ?
C9 C10 C11 121.0(9) . . ?
O5 C10 C11 113.7(8) . . ?
O4 C11 C6 123.8(9) . . ?
O4 C11 C10 120.0(8) . . ?
C6 C11 C10 116.2(9) . . ?
O5 C12 C13 111.8(8) . . ?
C12 C13 C14 113.0(8) . . ?
O6 C14 C13 110.7(8) . . ?
C16 C15 C20 123.3(9) . . ?
C16 C15 O6 125.7(9) . . ?
C20 C15 O6 111.0(8) . . ?
C15 C16 C17 119.5(10) . . ?
C18 C17 C16 120.0(9) . . ?
C17 C18 C19 120.7(10) . . ?
C18 C19 C20 120.3(9) . . ?
C18 C19 C21 117.4(9) . . ?
C20 C19 C21 122.3(9) . . ?
O7 C20 C19 124.2(9) . . ?
O7 C20 C15 119.8(8) . . ?
C19 C20 C15 115.9(9) . . ?
N2 C21 C19 125.2(9) . . ?
N2 C22 C24 106.5(8) . . ?
N2 C22 C23 105.4(8) . . ?
C24 C22 C23 111.5(8) . . ?
N2 C22 C25 116.9(8) . . ?
C24 C22 C25 109.0(8) . . ?
C23 C22 C25 107.6(8) . . ?
O8 C23 C22 109.4(8) . . ?
O9 C24 C22 113.4(8) . . ?
N3 C26 S1 178.9(12) . . ?
C5 N1 C3 121.6(9) . . ?
C5 N1 Tb2 131.7(7) . . ?
C3 N1 Tb2 106.5(6) . . ?
C21 N2 C22 121.4(8) . . ?
C21 N2 Tb2 132.5(7) . 2_756 ?
C22 N2 Tb2 104.5(5) . 2_756 ?
C26 N3 Tb1 149.7(9) . . ?
Tb2 O1 Tb2 180.0 2_756 . ?
Tb2 O1 Tb1 90.031(15) 2_756 2_756 ?
Tb2 O1 Tb1 89.970(15) . 2_756 ?
Tb2 O1 Tb1 89.970(16) 2_756 . ?
Tb2 O1 Tb1 90.029(15) . . ?
Tb1 O1 Tb1 180.0 2_756 . ?
C1 O2 Tb1 134.3(6) . 2_756 ?
C1 O2 Tb2 121.4(6) . . ?
Tb1 O2 Tb2 101.8(2) 2_756 . ?
C2 O3 Tb2 118.7(6) . . ?
C11 O4 Tb1 123.9(6) . . ?
C11 O4 Tb2 121.7(6) . . ?
Tb1 O4 Tb2 95.0(2) . . ?
C10 O5 C12 118.4(7) . . ?
C10 O5 Tb1 116.8(5) . . ?
C12 O5 Tb1 121.9(5) . . ?
C15 O6 C14 117.7(7) . . ?
C15 O6 Tb1 117.5(5) . . ?
C14 O6 Tb1 124.6(5) . . ?
C20 O7 Tb2 133.1(6) . 2_756 ?
C20 O7 Tb1 123.7(6) . . ?
Tb2 O7 Tb1 97.3(2) 2_756 . ?
C23 O8 Tb2 118.2(6) . 2_756 ?
C24 O9 Tb1 132.8(6) . 2_756 ?
C24 O9 Tb2 119.6(6) . 2_756 ?
Tb1 O9 Tb2 101.7(2) 2_756 2_756 ?
O2 Tb1 O9 100.6(2) 2_756 2_756 ?
O2 Tb1 O7 72.5(2) 2_756 . ?
O9 Tb1 O7 139.7(2) 2_756 . ?
O2 Tb1 O4 140.6(2) 2_756 . ?
O9 Tb1 O4 72.0(2) 2_756 . ?
O7 Tb1 O4 88.3(2) . . ?
O2 Tb1 N3 81.0(3) 2_756 . ?
O9 Tb1 N3 83.3(3) 2_756 . ?
O7 Tb1 N3 132.2(3) . . ?
O4 Tb1 N3 133.9(3) . . ?
O2 Tb1 O6 101.0(2) 2_756 . ?
O9 Tb1 O6 152.5(2) 2_756 . ?
O7 Tb1 O6 64.1(2) . . ?
O4 Tb1 O6 100.9(2) . . ?
N3 Tb1 O6 83.5(3) . . ?
O2 Tb1 O1 70.43(16) 2_756 . ?
O9 Tb1 O1 72.25(16) 2_756 . ?
O7 Tb1 O1 68.03(15) . . ?
O4 Tb1 O1 70.47(14) . . ?
N3 Tb1 O1 137.5(2) . . ?
O6 Tb1 O1 131.57(15) . . ?
O2 Tb1 O5 155.0(2) 2_756 . ?
O9 Tb1 O5 86.6(2) 2_756 . ?
O7 Tb1 O5 116.6(2) . . ?
O4 Tb1 O5 64.5(2) . . ?
N3 Tb1 O5 76.1(2) . . ?
O6 Tb1 O5 66.8(2) . . ?
O1 Tb1 O5 134.27(14) . . ?
O2 Tb1 Tb2 40.02(16) 2_756 2_756 ?
O9 Tb1 Tb2 109.11(16) 2_756 2_756 ?
O7 Tb1 Tb2 41.33(15) . 2_756 ?
O4 Tb1 Tb2 104.31(15) . 2_756 ?
N3 Tb1 Tb2 120.5(2) . 2_756 ?
O6 Tb1 Tb2 98.36(15) . 2_756 ?
O1 Tb1 Tb2 44.145(11) . 2_756 ?
O5 Tb1 Tb2 157.53(14) . 2_756 ?
O2 Tb1 Tb2 106.55(16) 2_756 . ?
O9 Tb1 Tb2 40.12(16) 2_756 . ?
O7 Tb1 Tb2 102.34(16) . . ?
O4 Tb1 Tb2 43.38(15) . . ?
N3 Tb1 Tb2 123.4(2) . . ?
O6 Tb1 Tb2 143.79(16) . . ?
O1 Tb1 Tb2 44.117(10) . . ?
O5 Tb1 Tb2 94.48(14) . . ?
Tb2 Tb1 Tb2 88.262(15) 2_756 . ?
O2 Tb2 O9 142.6(2) . 2_756 ?
O2 Tb2 O7 71.0(2) . 2_756 ?
O9 Tb2 O7 97.7(2) 2_756 2_756 ?
O2 Tb2 O8 136.9(2) . 2_756 ?
O9 Tb2 O8 76.4(2) 2_756 2_756 ?
O7 Tb2 O8 134.9(2) 2_756 2_756 ?
O2 Tb2 O3 73.8(2) . . ?
O9 Tb2 O3 140.9(2) 2_756 . ?
O7 Tb2 O3 79.4(2) 2_756 . ?
O8 Tb2 O3 78.6(3) 2_756 . ?
O2 Tb2 O4 96.3(2) . . ?
O9 Tb2 O4 69.0(2) 2_756 . ?
O7 Tb2 O4 139.9(2) 2_756 . ?
O8 Tb2 O4 80.4(2) 2_756 . ?
O3 Tb2 O4 134.9(2) . . ?
O2 Tb2 O1 70.45(16) . . ?
O9 Tb2 O1 72.18(16) 2_756 . ?
O7 Tb2 O1 69.36(15) 2_756 . ?
O8 Tb2 O1 143.03(18) 2_756 . ?
O3 Tb2 O1 138.30(18) . . ?
O4 Tb2 O1 70.53(14) . . ?
O2 Tb2 N1 65.7(2) . . ?
O9 Tb2 N1 131.7(2) 2_756 . ?
O7 Tb2 N1 130.3(2) 2_756 . ?
O8 Tb2 N1 73.1(3) 2_756 . ?
O3 Tb2 N1 66.3(3) . . ?
O4 Tb2 N1 69.6(2) . . ?
O1 Tb2 N1 115.10(19) . . ?
O2 Tb2 N2 135.9(2) . 2_756 ?
O9 Tb2 N2 63.8(2) 2_756 2_756 ?
O7 Tb2 N2 70.4(2) 2_756 2_756 ?
O8 Tb2 N2 67.0(3) 2_756 2_756 ?
O3 Tb2 N2 78.8(2) . 2_756 ?
O4 Tb2 N2 127.2(2) . 2_756 ?
O1 Tb2 N2 113.78(19) . 2_756 ?
N1 Tb2 N2 131.1(3) . 2_756 ?
O2 Tb2 Tb1 38.17(15) . 2_756 ?
O9 Tb2 Tb1 111.11(16) 2_756 2_756 ?
O7 Tb2 Tb1 41.37(14) 2_756 2_756 ?
O8 Tb2 Tb1 171.09(18) 2_756 2_756 ?
O3 Tb2 Tb1 92.45(18) . 2_756 ?
O4 Tb2 Tb1 106.45(14) . 2_756 ?
O1 Tb2 Tb1 45.885(11) . 2_756 ?
N1 Tb2 Tb1 103.57(18) . 2_756 ?
N2 Tb2 Tb1 111.43(18) 2_756 2_756 ?
O2 Tb2 Tb1 108.66(16) . . ?
O9 Tb2 Tb1 38.19(15) 2_756 . ?
O7 Tb2 Tb1 105.03(16) 2_756 . ?
O8 Tb2 Tb1 97.17(18) 2_756 . ?
O3 Tb2 Tb1 175.42(18) . . ?
O4 Tb2 Tb1 41.65(15) . . ?
O1 Tb2 Tb1 45.854(11) . . ?
N1 Tb2 Tb1 110.86(19) . . ?
N2 Tb2 Tb1 101.32(18) 2_756 . ?
Tb1 Tb2 Tb1 91.738(15) 2_756 . ?

_refine_diff_density_max         2.441
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.235

####################################################################### 
# 
# 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_Tb4Cl2
_audit_block_doi                 10.5517/ccdc.csd.cc1ly32q
_database_code_depnum_ccdc_archive 'CCDC 1487723'
_audit_update_record             
;
2016-06-27 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H78 Cl2 N6 O21 Tb4'
_chemical_formula_weight         1877.82

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'
Cl Cl 0.1484 0.1585 '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'

_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                   13.0232(9)
_cell_length_b                   17.6485(12)
_cell_length_c                   15.8686(11)
_cell_angle_alpha                90
_cell_angle_beta                 114.1920(10)
_cell_angle_gamma                90
_cell_volume                     3326.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9929
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      26.23

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_F_000             1836
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    4.355
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.382
_exptl_absorpt_correction_T_max  0.401
_exptl_absorpt_process_details   (sadabs;bruker,2000)
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(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            20774
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.714
_diffrn_reflns_theta_max         26.255
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6680
_reflns_number_gt                5738
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0619P)²+11.9880P] 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         6680
_refine_ls_number_parameters     407
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.1184
_refine_ls_wR_factor_gt          0.1136
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.047
_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
C1 C 0.7846(6) 0.8674(4) 0.1306(5) 0.0442(18) Uani 1 1 d . . . . .
H1A H 0.8428 0.8642 0.1075 0.053 Uiso 1 1 calc R U . . .
H1B H 0.7516 0.8174 0.1257 0.053 Uiso 1 1 calc R U . . .
C2 C 0.9242(7) 0.9536(5) 0.2498(5) 0.049(2) Uani 1 1 d . . . . .
H2A H 0.9572 0.9664 0.3149 0.058 Uiso 1 1 calc R U . . .
H2B H 0.9840 0.9357 0.2333 0.058 Uiso 1 1 calc R U . . .
C3 C 0.8381(6) 0.8912(4) 0.2326(5) 0.0430(18) Uani 1 1 d . . . . .
C4 C 0.8984(8) 0.8229(6) 0.2920(6) 0.063(3) Uani 1 1 d . . . . .
H4A H 0.9336 0.8380 0.3557 0.095 Uiso 1 1 calc R U . . .
H4B H 0.9546 0.8046 0.2725 0.095 Uiso 1 1 calc R U . . .
H4C H 0.8447 0.7835 0.2850 0.095 Uiso 1 1 calc R U . . .
C5 C 0.7096(6) 0.8906(4) 0.3042(5) 0.0405(17) Uani 1 1 d . . . . .
H5 H 0.7456 0.8462 0.3328 0.049 Uiso 1 1 calc R U . . .
C6 C 0.6151(6) 0.9164(4) 0.3225(5) 0.0361(16) Uani 1 1 d . . . . .
C7 C 0.6069(7) 0.8897(4) 0.4020(5) 0.0421(18) Uani 1 1 d . . . . .
H7 H 0.6585 0.8539 0.4383 0.051 Uiso 1 1 calc R U . . .
C8 C 0.5246(7) 0.9149(4) 0.4278(5) 0.0407(17) Uani 1 1 d . . . . .
H8 H 0.5194 0.8953 0.4803 0.049 Uiso 1 1 calc R U . . .
C9 C 0.4498(6) 0.9694(4) 0.3761(5) 0.0363(16) Uani 1 1 d . . . . .
H9 H 0.3957 0.9883 0.3947 0.044 Uiso 1 1 calc R U . . .
C10 C 0.4559(6) 0.9954(4) 0.2968(5) 0.0320(14) Uani 1 1 d . . . . .
C11 C 0.5341(6) 0.9677(3) 0.2655(4) 0.0283(14) Uani 1 1 d . . . . .
C12 C 0.3095(6) 1.0878(4) 0.2722(5) 0.0385(16) Uani 1 1 d . . . . .
H12A H 0.2981 1.1401 0.2518 0.046 Uiso 1 1 calc R U . . .
H12B H 0.3413 1.0874 0.3392 0.046 Uiso 1 1 calc R U . . .
C13 C 0.1979(6) 1.0466(5) 0.2349(5) 0.0403(17) Uani 1 1 d . . . . .
H13A H 0.2109 0.9931 0.2493 0.048 Uiso 1 1 calc R U . . .
H13B H 0.1520 1.0658 0.2653 0.048 Uiso 1 1 calc R U . . .
C14 C 0.1356(6) 1.0561(4) 0.1328(5) 0.0370(16) Uani 1 1 d . . . . .
H14A H 0.0595 1.0370 0.1136 0.044 Uiso 1 1 calc R U . . .
H14B H 0.1310 1.1095 0.1173 0.044 Uiso 1 1 calc R U . . .
C15 C 0.1588(5) 0.9415(4) 0.0582(5) 0.0315(15) Uani 1 1 d . . . . .
C16 C 0.0795(6) 0.9024(4) 0.0772(5) 0.0381(16) Uani 1 1 d . . . . .
H16 H 0.0455 0.9250 0.1123 0.046 Uiso 1 1 calc R U . . .
C17 C 0.0501(6) 0.8292(4) 0.0442(5) 0.0417(18) Uani 1 1 d . . . . .
H17 H -0.0023 0.8022 0.0581 0.050 Uiso 1 1 calc R U . . .
C18 C 0.0978(6) 0.7976(4) -0.0080(5) 0.0372(16) Uani 1 1 d . . . . .
H18 H 0.0769 0.7488 -0.0304 0.045 Uiso 1 1 calc R U . . .
C19 C 0.1783(5) 0.8361(4) -0.0298(5) 0.0313(14) Uani 1 1 d . . . . .
C20 C 0.2144(5) 0.9075(4) 0.0071(4) 0.0291(14) Uani 1 1 d . . . . .
C21 C 0.2185(6) 0.7987(4) -0.0924(5) 0.0371(16) Uani 1 1 d . . . . .
H21 H 0.2111 0.7463 -0.0984 0.044 Uiso 1 1 calc R U . . .
C22 C 0.3085(6) 0.7901(4) -0.1971(5) 0.0395(17) Uani 1 1 d . . . . .
C23 C 0.4354(6) 0.7993(4) -0.1474(6) 0.0412(17) Uani 1 1 d . . . . .
H23A H 0.4643 0.7629 -0.0974 0.049 Uiso 1 1 calc R U . . .
H23B H 0.4695 0.7885 -0.1902 0.049 Uiso 1 1 calc R U . . .
C24 C 0.2601(7) 0.8271(4) -0.2913(5) 0.0434(18) Uani 1 1 d . . . . .
H24A H 0.2975 0.8071 -0.3283 0.052 Uiso 1 1 calc R U . . .
H24B H 0.1806 0.8150 -0.3222 0.052 Uiso 1 1 calc R U . . .
C25 C 0.2793(7) 0.7064(4) -0.2104(6) 0.051(2) Uani 1 1 d . . . . .
H25A H 0.3110 0.6812 -0.1517 0.076 Uiso 1 1 calc R U . . .
H25B H 0.3095 0.6847 -0.2509 0.076 Uiso 1 1 calc R U . . .
H25C H 0.1990 0.7005 -0.2370 0.076 Uiso 1 1 calc R U . . .
C26 C 0.4660(8) 0.7355(5) 0.0968(7) 0.056(2) Uani 1 1 d . . . . .
C27 C 0.4932(10) 0.8097(6) 0.1121(8) 0.086(3) Uani 1 1 d . . . . .
H27A H 0.5469 0.8224 0.0873 0.130 Uiso 1 1 calc R U . . .
H27B H 0.5251 0.8194 0.1774 0.130 Uiso 1 1 calc R U . . .
H27C H 0.4267 0.8399 0.0825 0.130 Uiso 1 1 calc R U . . .
C28 C -0.0283(9) 0.9110(6) 0.5002(7) 0.008(3) Uiso 0.435(11) 1 d . . P A 1
O11 O 0.0649(8) 0.9632(5) 0.5273(6) 0.022(3) Uiso 0.435(11) 1 d . . P A 1
C28' C 0.2188(14) 0.9441(9) 0.4817(11) 0.055(4) Uiso 0.565(11) 1 d . . P A 2
O11' O 0.1611(12) 0.9458(7) 0.5419(9) 0.076(4) Uiso 0.565(11) 1 d . . P A 2
Cl1 Cl 0.28265(15) 1.19463(9) 0.08440(14) 0.0412(4) Uani 1 1 d . . . . .
N1 N 0.7462(5) 0.9241(4) 0.2521(4) 0.0392(14) Uani 1 1 d . . . . .
N2 N 0.2629(5) 0.8332(3) -0.1391(4) 0.0327(12) Uani 1 1 d . . . . .
N3 N 0.4402(10) 0.6736(6) 0.0809(8) 0.102(3) Uani 1 1 d . . . . .
O1 O 0.5000 1.0000 0.0000 0.0355(15) Uani 1 2 d S . P . .
O2 O 0.7021(4) 0.9176(3) 0.0760(3) 0.0323(10) Uani 1 1 d . . . . .
O3 O 0.8733(4) 1.0197(3) 0.1965(4) 0.0424(12) Uani 1 1 d . . . . .
H3D H 0.9171 1.0555 0.2147 0.064 Uiso 1 1 calc R U . . .
O4 O 0.5263(4) 0.9883(2) 0.1827(3) 0.0301(10) Uani 1 1 d . . . . .
O5 O 0.3868(4) 1.0519(3) 0.2405(3) 0.0350(11) Uani 1 1 d . . . . .
O6 O 0.1914(4) 1.0159(3) 0.0838(3) 0.0324(10) Uani 1 1 d . . . . .
O7 O 0.2980(4) 0.9451(2) -0.0001(3) 0.0281(10) Uani 1 1 d . . . . .
O8 O 0.2739(5) 0.9074(3) -0.2841(3) 0.0443(12) Uani 1 1 d . . . . .
H8D H 0.2424 0.9265 -0.3354 0.067 Uiso 1 1 calc R U . . .
O9 O 0.4665(4) 0.8733(2) -0.1112(3) 0.0304(10) Uani 1 1 d . . . . .
Tb2 Tb 0.33139(2) 0.96823(2) -0.13661(2) 0.02658(11) Uani 1 1 d . . . . .
Tb3 Tb 0.37568(2) 1.06107(2) 0.07609(2) 0.02602(11) Uani 1 1 d . . . . .
O10 O 0.9797(11) 0.8767(7) 0.6698(9) 0.154(4) Uani 1 1 d . U . . .
H10F H 0.9389 0.8515 0.6214 0.231 Uiso 1 1 d R U . . .
H10E H 1.0126 0.8430 0.7114 0.231 Uiso 1 1 d 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
C1 O2 1.388(8) . ?
C1 C3 1.536(11) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 O3 1.434(9) . ?
C2 C3 1.515(12) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N1 1.472(9) . ?
C3 C4 1.532(10) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 N1 1.259(9) . ?
C5 C6 1.450(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.390(10) . ?
C6 C11 1.404(9) . ?
C7 C8 1.370(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.374(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.373(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.392(9) . ?
C10 O5 1.394(8) . ?
C11 O4 1.326(8) . ?
C12 O5 1.443(8) . ?
C12 C13 1.512(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.495(10) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 O6 1.449(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.375(9) . ?
C15 O6 1.389(8) . ?
C15 C20 1.422(10) . ?
C16 C17 1.387(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.343(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.406(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.387(9) . ?
C19 C21 1.458(10) . ?
C20 O7 1.320(7) . ?
C21 N2 1.267(9) . ?
C21 H21 0.9300 . ?
C22 N2 1.491(9) . ?
C22 C24 1.512(11) . ?
C22 C25 1.518(10) . ?
C22 C23 1.521(10) . ?
C23 O9 1.417(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 O8 1.427(9) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 N3 1.140(12) . ?
C26 C27 1.353(14) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 O11 1.441(14) . ?
C28' O11' 1.44(2) . ?
Cl1 Tb3 2.6781(17) . ?
N1 Tb2 2.544(6) 3_675 ?
N2 Tb2 2.540(6) . ?
O1 Tb2 2.4360(3) 3_675 ?
O1 Tb2 2.4360(3) . ?
O1 Tb3 2.6160(3) . ?
O1 Tb3 2.6160(3) 3_675 ?
O2 Tb3 2.234(5) 3_675 ?
O2 Tb2 2.348(4) 3_675 ?
O3 Tb2 2.446(5) 3_675 ?
O3 H3D 0.8200 . ?
O4 Tb3 2.375(4) . ?
O4 Tb2 2.380(4) 3_675 ?
O5 Tb3 2.557(5) . ?
O6 Tb3 2.580(4) . ?
O7 Tb3 2.381(4) . ?
O7 Tb2 2.412(4) . ?
O8 Tb2 2.399(5) . ?
O8 H8D 0.8200 . ?
O9 Tb3 2.222(4) 3_675 ?
O9 Tb2 2.342(4) . ?
Tb2 O2 2.348(4) 3_675 ?
Tb2 O4 2.380(4) 3_675 ?
Tb2 O3 2.446(5) 3_675 ?
Tb2 N1 2.544(6) 3_675 ?
Tb2 Tb3 3.5694(5) 3_675 ?
Tb2 Tb3 3.5797(5) . ?
Tb3 O9 2.222(4) 3_675 ?
Tb3 O2 2.234(5) 3_675 ?
Tb3 Tb2 3.5694(5) 3_675 ?
O10 H10F 0.8576 . ?
O10 H10E 0.8601 . ?

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
O2 C1 C3 112.6(6) . . ?
O2 C1 H1A 109.1 . . ?
C3 C1 H1A 109.1 . . ?
O2 C1 H1B 109.1 . . ?
C3 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
O3 C2 C3 110.9(6) . . ?
O3 C2 H2A 109.5 . . ?
C3 C2 H2A 109.5 . . ?
O3 C2 H2B 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
N1 C3 C2 106.3(6) . . ?
N1 C3 C4 115.9(7) . . ?
C2 C3 C4 107.8(7) . . ?
N1 C3 C1 105.8(6) . . ?
C2 C3 C1 111.7(7) . . ?
C4 C3 C1 109.3(7) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C6 124.4(6) . . ?
N1 C5 H5 117.8 . . ?
C6 C5 H5 117.8 . . ?
C7 C6 C11 119.2(7) . . ?
C7 C6 C5 117.5(7) . . ?
C11 C6 C5 123.3(6) . . ?
C8 C7 C6 121.4(7) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C9 119.9(7) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 119.2(7) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 122.4(7) . . ?
C9 C10 O5 124.2(6) . . ?
C11 C10 O5 113.3(6) . . ?
O4 C11 C10 119.2(6) . . ?
O4 C11 C6 123.2(6) . . ?
C10 C11 C6 117.5(6) . . ?
O5 C12 C13 110.4(6) . . ?
O5 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 . . ?
O5 C12 H12B 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C12 112.2(6) . . ?
C14 C13 H13A 109.2 . . ?
C12 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
O6 C14 C13 111.0(6) . . ?
O6 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 . . ?
O6 C14 H14B 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 O6 125.2(6) . . ?
C16 C15 C20 121.2(6) . . ?
O6 C15 C20 113.6(5) . . ?
C15 C16 C17 119.9(7) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 119.6(6) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 122.1(7) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C20 C19 C18 119.5(6) . . ?
C20 C19 C21 123.0(6) . . ?
C18 C19 C21 117.4(6) . . ?
O7 C20 C19 124.7(6) . . ?
O7 C20 C15 117.9(6) . . ?
C19 C20 C15 117.4(6) . . ?
N2 C21 C19 123.9(6) . . ?
N2 C21 H21 118.0 . . ?
C19 C21 H21 118.0 . . ?
N2 C22 C24 106.3(6) . . ?
N2 C22 C25 116.2(6) . . ?
C24 C22 C25 107.6(6) . . ?
N2 C22 C23 104.4(6) . . ?
C24 C22 C23 113.0(7) . . ?
C25 C22 C23 109.4(6) . . ?
O9 C23 C22 112.2(6) . . ?
O9 C23 H23A 109.2 . . ?
C22 C23 H23A 109.2 . . ?
O9 C23 H23B 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
O8 C24 C22 111.2(6) . . ?
O8 C24 H24A 109.4 . . ?
C22 C24 H24A 109.4 . . ?
O8 C24 H24B 109.4 . . ?
C22 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C26 C27 177.6(14) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C5 N1 C3 120.7(6) . . ?
C5 N1 Tb2 132.8(5) . 3_675 ?
C3 N1 Tb2 105.1(4) . 3_675 ?
C21 N2 C22 120.6(6) . . ?
C21 N2 Tb2 133.1(5) . . ?
C22 N2 Tb2 105.2(4) . . ?
Tb2 O1 Tb2 179.999(14) 3_675 . ?
Tb2 O1 Tb3 89.833(11) 3_675 . ?
Tb2 O1 Tb3 90.166(11) . . ?
Tb2 O1 Tb3 90.167(11) 3_675 3_675 ?
Tb2 O1 Tb3 89.834(11) . 3_675 ?
Tb3 O1 Tb3 180.0 . 3_675 ?
C1 O2 Tb3 132.3(4) . 3_675 ?
C1 O2 Tb2 121.2(4) . 3_675 ?
Tb3 O2 Tb2 102.72(17) 3_675 3_675 ?
C2 O3 Tb2 117.8(5) . 3_675 ?
C2 O3 H3D 109.5 . . ?
Tb2 O3 H3D 124.0 3_675 . ?
C11 O4 Tb3 124.0(4) . . ?
C11 O4 Tb2 129.8(4) . 3_675 ?
Tb3 O4 Tb2 97.29(15) . 3_675 ?
C10 O5 C12 116.7(5) . . ?
C10 O5 Tb3 116.8(4) . . ?
C12 O5 Tb3 124.9(4) . . ?
C15 O6 C14 117.4(5) . . ?
C15 O6 Tb3 117.2(4) . . ?
C14 O6 Tb3 123.7(4) . . ?
C20 O7 Tb3 125.6(4) . . ?
C20 O7 Tb2 128.4(4) . . ?
Tb3 O7 Tb2 96.62(15) . . ?
C24 O8 Tb2 120.1(4) . . ?
C24 O8 H8D 109.5 . . ?
Tb2 O8 H8D 127.9 . . ?
C23 O9 Tb3 131.6(4) . 3_675 ?
C23 O9 Tb2 121.3(4) . . ?
Tb3 O9 Tb2 102.86(17) 3_675 . ?
O9 Tb2 O2 142.72(15) . 3_675 ?
O9 Tb2 O4 70.05(15) . 3_675 ?
O2 Tb2 O4 98.49(16) 3_675 3_675 ?
O9 Tb2 O8 76.08(16) . . ?
O2 Tb2 O8 138.37(17) 3_675 . ?
O4 Tb2 O8 79.39(18) 3_675 . ?
O9 Tb2 O7 97.11(15) . . ?
O2 Tb2 O7 69.24(15) 3_675 . ?
O4 Tb2 O7 141.22(15) 3_675 . ?
O8 Tb2 O7 134.52(17) . . ?
O9 Tb2 O1 70.85(10) . . ?
O2 Tb2 O1 71.89(11) 3_675 . ?
O4 Tb2 O1 70.60(11) 3_675 . ?
O8 Tb2 O1 141.10(13) . . ?
O7 Tb2 O1 70.62(10) . . ?
O9 Tb2 O3 138.75(16) . 3_675 ?
O2 Tb2 O3 74.25(17) 3_675 3_675 ?
O4 Tb2 O3 135.60(16) 3_675 3_675 ?
O8 Tb2 O3 78.77(18) . 3_675 ?
O7 Tb2 O3 78.16(16) . 3_675 ?
O1 Tb2 O3 140.12(13) . 3_675 ?
O9 Tb2 N2 64.24(16) . . ?
O2 Tb2 N2 133.51(17) 3_675 . ?
O4 Tb2 N2 127.61(17) 3_675 . ?
O8 Tb2 N2 66.26(19) . . ?
O7 Tb2 N2 70.35(16) . . ?
O1 Tb2 N2 114.35(12) . . ?
O3 Tb2 N2 75.87(18) 3_675 . ?
O9 Tb2 N1 134.98(17) . 3_675 ?
O2 Tb2 N1 64.46(18) 3_675 3_675 ?
O4 Tb2 N1 70.58(18) 3_675 3_675 ?
O8 Tb2 N1 76.04(19) . 3_675 ?
O7 Tb2 N1 127.50(17) . 3_675 ?
O1 Tb2 N1 114.60(15) . 3_675 ?
O3 Tb2 N1 66.86(19) 3_675 3_675 ?
N2 Tb2 N1 131.0(2) . 3_675 ?
O9 Tb2 Tb3 37.36(11) . 3_675 ?
O2 Tb2 Tb3 111.80(11) 3_675 3_675 ?
O4 Tb2 Tb3 41.29(10) 3_675 3_675 ?
O8 Tb2 Tb3 93.98(13) . 3_675 ?
O7 Tb2 Tb3 107.45(10) . 3_675 ?
O1 Tb2 Tb3 47.129(8) . 3_675 ?
O3 Tb2 Tb3 172.75(13) 3_675 3_675 ?
N2 Tb2 Tb3 101.41(12) . 3_675 ?
N1 Tb2 Tb3 111.55(14) 3_675 3_675 ?
O9 Tb2 Tb3 110.24(11) . . ?
O2 Tb2 Tb3 37.50(11) 3_675 . ?
O4 Tb2 Tb3 107.28(11) 3_675 . ?
O8 Tb2 Tb3 171.91(14) . . ?
O7 Tb2 Tb3 41.36(10) . . ?
O1 Tb2 Tb3 46.952(8) . . ?
O3 Tb2 Tb3 93.17(13) 3_675 . ?
N2 Tb2 Tb3 111.35(13) . . ?
N1 Tb2 Tb3 101.56(14) 3_675 . ?
Tb3 Tb2 Tb3 94.081(10) 3_675 . ?
O9 Tb3 O2 98.43(17) 3_675 3_675 ?
O9 Tb3 O4 72.19(16) 3_675 . ?
O2 Tb3 O4 137.47(15) 3_675 . ?
O9 Tb3 O7 137.07(15) 3_675 . ?
O2 Tb3 O7 71.69(16) 3_675 . ?
O4 Tb3 O7 87.23(15) . . ?
O9 Tb3 O5 96.73(16) 3_675 . ?
O2 Tb3 O5 157.50(16) 3_675 . ?
O4 Tb3 O5 63.53(15) . . ?
O7 Tb3 O5 107.33(16) . . ?
O9 Tb3 O6 158.79(15) 3_675 . ?
O2 Tb3 O6 94.87(16) 3_675 . ?
O4 Tb3 O6 108.18(15) . . ?
O7 Tb3 O6 63.16(14) . . ?
O5 Tb3 O6 66.22(15) . . ?
O9 Tb3 O1 69.33(11) 3_675 . ?
O2 Tb3 O1 70.29(11) 3_675 . ?
O4 Tb3 O1 67.60(10) . . ?
O7 Tb3 O1 68.03(10) . . ?
O5 Tb3 O1 131.10(10) . . ?
O6 Tb3 O1 131.18(10) . . ?
O9 Tb3 Cl1 85.37(11) 3_675 . ?
O2 Tb3 Cl1 83.76(12) 3_675 . ?
O4 Tb3 Cl1 134.38(11) . . ?
O7 Tb3 Cl1 132.44(11) . . ?
O5 Tb3 Cl1 81.00(12) . . ?
O6 Tb3 Cl1 79.71(11) . . ?
O1 Tb3 Cl1 139.77(4) . . ?
O9 Tb3 Tb2 39.77(11) 3_675 3_675 ?
O2 Tb3 Tb2 106.04(12) 3_675 3_675 ?
O4 Tb3 Tb2 41.41(11) . 3_675 ?
O7 Tb3 Tb2 101.35(10) . 3_675 ?
O5 Tb3 Tb2 96.24(10) . 3_675 ?
O6 Tb3 Tb2 148.77(10) . 3_675 ?
O1 Tb3 Tb2 43.037(7) . 3_675 ?
Cl1 Tb3 Tb2 124.71(4) . 3_675 ?
O9 Tb3 Tb2 104.50(11) 3_675 . ?
O2 Tb3 Tb2 39.79(11) 3_675 . ?
O4 Tb3 Tb2 101.00(10) . . ?
O7 Tb3 Tb2 42.02(10) . . ?
O5 Tb3 Tb2 148.47(11) . . ?
O6 Tb3 Tb2 96.30(10) . . ?
O1 Tb3 Tb2 42.883(7) . . ?
Cl1 Tb3 Tb2 123.23(4) . . ?
Tb2 Tb3 Tb2 85.920(10) 3_675 . ?
H10F O10 H10E 105.1 . . ?

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
O3 C2 C3 N1 -54.8(8) . . . . ?
O3 C2 C3 C4 -179.7(6) . . . . ?
O3 C2 C3 C1 60.2(8) . . . . ?
O2 C1 C3 N1 36.6(9) . . . . ?
O2 C1 C3 C2 -78.7(8) . . . . ?
O2 C1 C3 C4 162.0(7) . . . . ?
N1 C5 C6 C7 -159.3(8) . . . . ?
N1 C5 C6 C11 19.3(12) . . . . ?
C11 C6 C7 C8 -3.0(11) . . . . ?
C5 C6 C7 C8 175.7(7) . . . . ?
C6 C7 C8 C9 -1.8(11) . . . . ?
C7 C8 C9 C10 2.7(11) . . . . ?
C8 C9 C10 C11 1.2(11) . . . . ?
C8 C9 C10 O5 -178.1(6) . . . . ?
C9 C10 C11 O4 171.6(6) . . . . ?
O5 C10 C11 O4 -9.1(9) . . . . ?
C9 C10 C11 C6 -5.8(10) . . . . ?
O5 C10 C11 C6 173.5(6) . . . . ?
C7 C6 C11 O4 -170.7(6) . . . . ?
C5 C6 C11 O4 10.7(11) . . . . ?
C7 C6 C11 C10 6.6(10) . . . . ?
C5 C6 C11 C10 -172.0(7) . . . . ?
O5 C12 C13 C14 -68.7(8) . . . . ?
C12 C13 C14 O6 69.5(8) . . . . ?
O6 C15 C16 C17 177.0(6) . . . . ?
C20 C15 C16 C17 -1.9(10) . . . . ?
C15 C16 C17 C18 -1.4(11) . . . . ?
C16 C17 C18 C19 0.8(11) . . . . ?
C17 C18 C19 C20 3.3(10) . . . . ?
C17 C18 C19 C21 -175.7(7) . . . . ?
C18 C19 C20 O7 172.1(6) . . . . ?
C21 C19 C20 O7 -9.0(10) . . . . ?
C18 C19 C20 C15 -6.3(9) . . . . ?
C21 C19 C20 C15 172.6(6) . . . . ?
C16 C15 C20 O7 -172.8(6) . . . . ?
O6 C15 C20 O7 8.2(8) . . . . ?
C16 C15 C20 C19 5.7(10) . . . . ?
O6 C15 C20 C19 -173.3(5) . . . . ?
C20 C19 C21 N2 -20.7(11) . . . . ?
C18 C19 C21 N2 158.2(7) . . . . ?
N2 C22 C23 O9 -39.4(8) . . . . ?
C24 C22 C23 O9 75.8(8) . . . . ?
C25 C22 C23 O9 -164.4(6) . . . . ?
N2 C22 C24 O8 49.0(8) . . . . ?
C25 C22 C24 O8 174.1(6) . . . . ?
C23 C22 C24 O8 -65.0(8) . . . . ?
C6 C5 N1 C3 -176.0(7) . . . . ?
C6 C5 N1 Tb2 -11.6(12) . . . 3_675 ?
C2 C3 N1 C5 -130.2(8) . . . . ?
C4 C3 N1 C5 -10.4(11) . . . . ?
C1 C3 N1 C5 110.9(8) . . . . ?
C2 C3 N1 Tb2 61.6(6) . . . 3_675 ?
C4 C3 N1 Tb2 -178.6(6) . . . 3_675 ?
C1 C3 N1 Tb2 -57.3(6) . . . 3_675 ?
C19 C21 N2 C22 176.2(6) . . . . ?
C19 C21 N2 Tb2 10.3(11) . . . . ?
C24 C22 N2 C21 130.6(7) . . . . ?
C25 C22 N2 C21 10.8(10) . . . . ?
C23 C22 N2 C21 -109.7(7) . . . . ?
C24 C22 N2 Tb2 -60.1(6) . . . . ?
C25 C22 N2 Tb2 -179.8(6) . . . . ?
C23 C22 N2 Tb2 59.6(6) . . . . ?
C3 C1 O2 Tb3 160.6(5) . . . 3_675 ?
C3 C1 O2 Tb2 6.3(8) . . . 3_675 ?
C3 C2 O3 Tb2 18.8(8) . . . 3_675 ?
C10 C11 O4 Tb3 -6.1(8) . . . . ?
C6 C11 O4 Tb3 171.1(5) . . . . ?
C10 C11 O4 Tb2 133.3(5) . . . 3_675 ?
C6 C11 O4 Tb2 -49.5(8) . . . 3_675 ?
C9 C10 O5 C12 4.1(9) . . . . ?
C11 C10 O5 C12 -175.2(6) . . . . ?
C9 C10 O5 Tb3 -162.2(5) . . . . ?
C11 C10 O5 Tb3 18.5(7) . . . . ?
C13 C12 O5 C10 -91.1(7) . . . . ?
C13 C12 O5 Tb3 74.0(7) . . . . ?
C16 C15 O6 C14 -1.5(9) . . . . ?
C20 C15 O6 C14 177.5(5) . . . . ?
C16 C15 O6 Tb3 164.3(5) . . . . ?
C20 C15 O6 Tb3 -16.7(7) . . . . ?
C13 C14 O6 C15 90.9(7) . . . . ?
C13 C14 O6 Tb3 -74.0(7) . . . . ?
C19 C20 O7 Tb3 -172.7(5) . . . . ?
C15 C20 O7 Tb3 5.7(8) . . . . ?
C19 C20 O7 Tb2 48.8(8) . . . . ?
C15 C20 O7 Tb2 -132.8(5) . . . . ?
C22 C24 O8 Tb2 -11.8(8) . . . . ?
C22 C23 O9 Tb3 -155.9(5) . . . 3_675 ?
C22 C23 O9 Tb2 -3.3(8) . . . . ?

_refine_diff_density_max         2.321
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.174

####################################################################### 
# 
# 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_Tb4Lin
_audit_block_doi                 10.5517/ccdc.csd.cc1ly31p
_database_code_depnum_ccdc_archive 'CCDC 1487722'
_audit_update_record             
;
2016-06-27 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H92 N8 O22 S3 Tb4'
_chemical_formula_weight         1985.25

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'
S S 0.1246 0.1234 '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'

_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                   10.3655(4)
_cell_length_b                   13.8257(5)
_cell_length_c                   27.5944(11)
_cell_angle_alpha                83.4140(10)
_cell_angle_beta                 81.6150(10)
_cell_angle_gamma                68.5730(10)
_cell_volume                     3633.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9486
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      26.05

_exptl_crystal_description       club
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_F_000             1960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    4.006
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.425
_exptl_absorpt_correction_T_max  0.506
_exptl_absorpt_process_details   (sadabs;bruker,2000)
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(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            22758
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.586
_diffrn_reflns_theta_max         26.060
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             14242
_reflns_number_gt                11363
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0390P)²] 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         14242
_refine_ls_number_parameters     882
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.0976
_refine_ls_wR_factor_gt          0.0915
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.002
_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
C1 C 0.6684(11) 0.8221(7) 0.3794(3) 0.104(4) Uani 1 1 d . U . . .
H1A H 0.6495 0.8836 0.3963 0.155 Uiso 1 1 calc R U . . .
H1B H 0.5926 0.8316 0.3609 0.155 Uiso 1 1 calc R U . . .
H1C H 0.7531 0.8094 0.3576 0.155 Uiso 1 1 calc R U . . .
C2 C 0.7887(7) 0.7132(4) 0.4449(2) 0.0272(14) Uani 1 1 d . . . . .
C3 C 0.8948(7) 0.7542(5) 0.4368(2) 0.0332(15) Uani 1 1 d . . . . .
H3 H 0.9009 0.7990 0.4094 0.040 Uiso 1 1 calc R U . . .
C4 C 0.9912(7) 0.7268(5) 0.4705(2) 0.0396(17) Uani 1 1 d . . . . .
H4 H 1.0623 0.7540 0.4659 0.047 Uiso 1 1 calc R U . . .
C5 C 0.9831(7) 0.6598(5) 0.5104(2) 0.0326(15) Uani 1 1 d . . . . .
H5 H 1.0485 0.6426 0.5327 0.039 Uiso 1 1 calc R U . . .
C6 C 0.8786(6) 0.6173(4) 0.5183(2) 0.0248(13) Uani 1 1 d . . . . .
C7 C 0.7819(6) 0.6423(4) 0.4842(2) 0.0215(12) Uani 1 1 d . U . . .
C8 C 0.8705(6) 0.5418(5) 0.5608(2) 0.0305(14) Uani 1 1 d . . . . .
H8A H 0.8660 0.4797 0.5491 0.037 Uiso 1 1 calc R U . . .
H8B H 0.9534 0.5218 0.5775 0.037 Uiso 1 1 calc R U . . .
C9 C 0.7310(6) 0.5206(5) 0.6402(2) 0.0279(14) Uani 1 1 d . . . . .
C10 C 0.8593(7) 0.4829(5) 0.6688(2) 0.0365(16) Uani 1 1 d . . . . .
H10A H 0.9337 0.4293 0.6518 0.055 Uiso 1 1 calc R U . . .
H10B H 0.8355 0.4557 0.7011 0.055 Uiso 1 1 calc R U . . .
H10C H 0.8887 0.5402 0.6714 0.055 Uiso 1 1 calc R U . . .
C11 C 0.6094(7) 0.5868(5) 0.6732(2) 0.0300(14) Uani 1 1 d . . . . .
H11A H 0.5864 0.5435 0.7008 0.036 Uiso 1 1 calc R U . . .
H11B H 0.6350 0.6389 0.6860 0.036 Uiso 1 1 calc R U . . .
C12 C 0.7065(6) 0.4278(4) 0.6249(2) 0.0253(13) Uani 1 1 d . . . . .
H12A H 0.7944 0.3793 0.6109 0.030 Uiso 1 1 calc R U . . .
H12B H 0.6736 0.3927 0.6538 0.030 Uiso 1 1 calc R U . . .
C13 C 0.6474(11) 0.6527(6) 0.3005(3) 0.095(4) Uani 1 1 d . . . . .
H13A H 0.7243 0.6768 0.2927 0.143 Uiso 1 1 calc R U . . .
H13B H 0.5624 0.7111 0.3061 0.143 Uiso 1 1 calc R U . . .
H13C H 0.6417 0.6166 0.2736 0.143 Uiso 1 1 calc R U . . .
C14 C 0.7695(6) 0.4851(5) 0.3374(2) 0.0278(14) Uani 1 1 d . . . . .
C15 C 0.8630(7) 0.4583(5) 0.2963(2) 0.0296(14) Uani 1 1 d . . . . .
H15 H 0.8629 0.5074 0.2703 0.036 Uiso 1 1 calc R U . . .
C16 C 0.9582(7) 0.3568(5) 0.2939(2) 0.0366(16) Uani 1 1 d . . . . .
H16 H 1.0241 0.3382 0.2667 0.044 Uiso 1 1 calc R U . . .
C17 C 0.9543(6) 0.2833(5) 0.3326(2) 0.0311(14) Uani 1 1 d . . . . .
H17 H 1.0161 0.2150 0.3308 0.037 Uiso 1 1 calc R U . . .
C18 C 0.8571(6) 0.3123(5) 0.3743(2) 0.0262(13) Uani 1 1 d . . . . .
C19 C 0.7640(6) 0.4142(5) 0.37687(18) 0.0211(12) Uani 1 1 d . . . . .
C20 C 0.8481(6) 0.2332(5) 0.4160(2) 0.0282(14) Uani 1 1 d . . . . .
H20A H 0.9258 0.1684 0.4109 0.034 Uiso 1 1 calc R U . . .
H20B H 0.8543 0.2583 0.4466 0.034 Uiso 1 1 calc R U . . .
C21 C 0.7023(6) 0.1341(4) 0.4575(2) 0.0266(14) Uani 1 1 d . . . . .
C22 C 0.5722(6) 0.1139(4) 0.4503(2) 0.0291(14) Uani 1 1 d . . . . .
H22A H 0.5893 0.0768 0.4208 0.035 Uiso 1 1 calc R U . . .
H22B H 0.5497 0.0706 0.4780 0.035 Uiso 1 1 calc R U . . .
C23 C 0.8241(7) 0.0296(5) 0.4548(2) 0.0370(16) Uani 1 1 d . . . . .
H23A H 0.8483 0.0108 0.4214 0.056 Uiso 1 1 calc R U . . .
H23B H 0.7972 -0.0231 0.4747 0.056 Uiso 1 1 calc R U . . .
H23C H 0.9031 0.0358 0.4667 0.056 Uiso 1 1 calc R U . . .
C24 C 0.6882(6) 0.1775(4) 0.50788(19) 0.0236(13) Uani 1 1 d . . . . .
H24A H 0.6516 0.1363 0.5331 0.028 Uiso 1 1 calc R U . . .
H24B H 0.7797 0.1712 0.5153 0.028 Uiso 1 1 calc R U . . .
C25 C 0.5670(8) 1.3649(5) 0.8780(3) 0.056(2) Uani 1 1 d . . . . .
H25A H 0.5682 1.4217 0.8947 0.083 Uiso 1 1 calc R U . . .
H25B H 0.4748 1.3797 0.8695 0.083 Uiso 1 1 calc R U . . .
H25C H 0.6315 1.3558 0.8487 0.083 Uiso 1 1 calc R U . . .
C26 C 0.7256(6) 1.2519(4) 0.93236(19) 0.0207(12) Uani 1 1 d . . . . .
C27 C 0.8218(6) 1.2995(4) 0.9186(2) 0.0225(13) Uani 1 1 d . . . . .
H27 H 0.8100 1.3490 0.8921 0.027 Uiso 1 1 calc R U . . .
C28 C 0.9369(6) 1.2735(4) 0.9443(2) 0.0246(13) Uani 1 1 d . . . . .
H28 H 1.0024 1.3055 0.9352 0.030 Uiso 1 1 calc R U . . .
C29 C 0.9535(6) 1.2000(4) 0.98352(19) 0.0211(12) Uani 1 1 d . . . . .
H29 H 1.0305 1.1826 1.0007 0.025 Uiso 1 1 calc R U . . .
C30 C 0.8553(6) 1.1510(4) 0.99770(19) 0.0192(12) Uani 1 1 d . . . . .
C31 C 0.7421(6) 1.1743(4) 0.97091(18) 0.0186(12) Uani 1 1 d . . . . .
C32 C 0.8702(6) 1.0710(4) 1.03993(18) 0.0204(12) Uani 1 1 d . . . . .
H32A H 0.8690 1.0072 1.0289 0.025 Uiso 1 1 calc R U . . .
H32B H 0.9589 1.0556 1.0524 0.025 Uiso 1 1 calc R U . . .
C33 C 0.7686(6) 1.0383(4) 1.12474(19) 0.0206(12) Uani 1 1 d . . . . .
C34 C 0.9076(6) 1.0095(5) 1.1460(2) 0.0302(14) Uani 1 1 d . . . . .
H34A H 0.9813 0.9649 1.1246 0.045 Uiso 1 1 calc R U . . .
H34B H 0.9026 0.9738 1.1778 0.045 Uiso 1 1 calc R U . . .
H34C H 0.9259 1.0717 1.1489 0.045 Uiso 1 1 calc R U . . .
C35 C 0.7496(6) 0.9386(4) 1.11311(19) 0.0216(12) Uani 1 1 d . . . . .
H35A H 0.8367 0.8930 1.0970 0.026 Uiso 1 1 calc R U . . .
H35B H 0.7274 0.9024 1.1436 0.026 Uiso 1 1 calc R U . . .
C36 C 0.6539(6) 1.0970(5) 1.16293(19) 0.0252(13) Uani 1 1 d . . . . .
H36A H 0.6524 1.0519 1.1925 0.030 Uiso 1 1 calc R U . . .
H36B H 0.6723 1.1566 1.1713 0.030 Uiso 1 1 calc R U . . .
C37 C 0.5651(9) 1.1892(6) 0.7982(2) 0.065(3) Uani 1 1 d . . . . .
H37A H 0.6447 1.2063 0.7836 0.097 Uiso 1 1 calc R U . . .
H37B H 0.4913 1.2511 0.8090 0.097 Uiso 1 1 calc R U . . .
H37C H 0.5342 1.1596 0.7743 0.097 Uiso 1 1 calc R U . . .
C38 C 0.7104(6) 1.0216(5) 0.82858(19) 0.0262(14) Uani 1 1 d . . . . .
C39 C 0.7913(7) 1.0030(5) 0.7843(2) 0.0346(16) Uani 1 1 d . . . . .
H39 H 0.7787 1.0554 0.7591 0.041 Uiso 1 1 calc R U . . .
C40 C 0.8917(7) 0.9058(6) 0.7774(2) 0.0381(17) Uani 1 1 d . . . . .
H40 H 0.9468 0.8922 0.7475 0.046 Uiso 1 1 calc R U . . .
C41 C 0.9105(6) 0.8283(5) 0.8153(2) 0.0339(15) Uani 1 1 d . . . . .
H41 H 0.9779 0.7627 0.8104 0.041 Uiso 1 1 calc R U . . .
C42 C 0.8305(6) 0.8475(5) 0.8599(2) 0.0252(13) Uani 1 1 d . . . . .
C43 C 0.7271(6) 0.9447(4) 0.86741(19) 0.0205(12) Uani 1 1 d . . . . .
C44 C 0.8502(6) 0.7648(5) 0.9014(2) 0.0276(14) Uani 1 1 d . . . . .
H44A H 0.9351 0.7063 0.8935 0.033 Uiso 1 1 calc R U . . .
H44B H 0.8596 0.7924 0.9310 0.033 Uiso 1 1 calc R U . . .
C45 C 0.7419(6) 0.6444(4) 0.9494(2) 0.0257(13) Uani 1 1 d . . . . .
C46 C 0.8728(6) 0.5475(4) 0.9421(2) 0.0346(15) Uani 1 1 d . . . . .
H46A H 0.8841 0.5271 0.9092 0.052 Uiso 1 1 calc R U . . .
H46B H 0.8639 0.4919 0.9649 0.052 Uiso 1 1 calc R U . . .
H46C H 0.9527 0.5627 0.9474 0.052 Uiso 1 1 calc R U . . .
C47 C 0.7376(6) 0.6863(4) 0.9989(2) 0.0261(13) Uani 1 1 d . . . . .
H47A H 0.7186 0.6388 1.0252 0.031 Uiso 1 1 calc R U . . .
H47B H 0.8280 0.6896 1.0018 0.031 Uiso 1 1 calc R U . . .
C48 C 0.6179(6) 0.6099(4) 0.9482(2) 0.0286(14) Uani 1 1 d . . . . .
H48A H 0.6329 0.5718 0.9192 0.034 Uiso 1 1 calc R U . . .
H48B H 0.6108 0.5637 0.9769 0.034 Uiso 1 1 calc R U . . .
C49 C 0.2851(7) 0.8201(5) 0.3660(2) 0.0315(15) Uani 1 1 d . U . . .
C50 C 0.2373(7) 1.3314(5) 0.8647(2) 0.0289(14) Uani 1 1 d . . . . .
C51 C 0.3140(7) 0.3454(5) 0.2077(2) 0.0319(15) Uani 1 1 d . . . . .
C52 C 0.4466(9) 0.0209(6) 0.2868(3) 0.060(2) Uani 1 1 d . . . . .
H52A H 0.5317 -0.0280 0.2978 0.090 Uiso 1 1 calc R U . . .
H52B H 0.4501 0.0190 0.2520 0.090 Uiso 1 1 calc R U . . .
H52C H 0.3692 0.0030 0.3031 0.090 Uiso 1 1 calc R U . . .
C53 C 0.7695(10) 0.1242(8) 0.2901(3) 0.097(4) Uani 1 1 d . U . . .
H53A H 0.7550 0.1487 0.2566 0.146 Uiso 1 1 calc R U . . .
H53B H 0.7970 0.0497 0.2932 0.146 Uiso 1 1 calc R U . . .
H53C H 0.8414 0.1440 0.2995 0.146 Uiso 1 1 calc R U . . .
C54 C 0.2435(7) 0.0999(5) 0.4131(2) 0.0430(18) Uani 1 1 d . . . . .
H54A H 0.3202 0.0392 0.4223 0.065 Uiso 1 1 calc R U . . .
H54B H 0.1931 0.0815 0.3913 0.065 Uiso 1 1 calc R U . . .
H54C H 0.1824 0.1266 0.4420 0.065 Uiso 1 1 calc R U . . .
C55 C 0.7540(9) 0.4038(6) 0.0628(3) 0.066(2) Uani 1 1 d . . . . .
H55A H 0.6974 0.4762 0.0641 0.099 Uiso 1 1 calc R U . . .
H55B H 0.7615 0.3827 0.0302 0.099 Uiso 1 1 calc R U . . .
H55C H 0.8452 0.3928 0.0711 0.099 Uiso 1 1 calc R U . . .
N1 N 0.7455(5) 0.5896(4) 0.59526(15) 0.0230(11) Uani 1 1 d . . . . .
H1 H 0.7466 0.6553 0.6050 0.028 Uiso 1 1 calc R U . . .
N2 N 0.7148(5) 0.2143(3) 0.41904(16) 0.0204(10) Uani 1 1 d . . . . .
H2 H 0.7079 0.1922 0.3873 0.024 Uiso 1 1 calc R U . . .
N3 N 0.3907(6) 0.7670(4) 0.37982(18) 0.0345(13) Uani 1 1 d . . . . .
N4 N 0.7551(5) 1.1091(3) 1.07971(15) 0.0192(10) Uani 1 1 d . . . . .
H4A H 0.7509 1.1772 1.0881 0.023 Uiso 1 1 calc R U . . .
N5 N 0.7286(5) 0.7286(3) 0.91047(16) 0.0241(11) Uani 1 1 d . . . . .
H5A H 0.7163 0.7049 0.8799 0.029 Uiso 1 1 calc R U . . .
N6 N 0.3196(6) 1.2712(4) 0.88640(18) 0.0344(13) Uani 1 1 d . . . . .
N7 N 0.3666(7) 0.2573(5) 0.2194(2) 0.0516(16) Uani 1 1 d . . . . .
O1 O 0.5000 0.5000 0.5000 0.0409(17) Uani 1 2 d S . P . .
H1E H 0.5852 0.4835 0.4975 0.061 Uiso 0.5 1 d R U P . .
O2 O 0.6831(5) 0.7352(3) 0.41428(14) 0.0344(11) Uani 1 1 d . . . . .
O3 O 0.6814(4) 0.6012(3) 0.48924(13) 0.0216(9) Uani 1 1 d . . . . .
O4 O 0.4891(4) 0.6376(3) 0.64697(13) 0.0247(9) Uani 1 1 d . . . . .
H4E H 0.4369 0.6894 0.6609 0.037 Uiso 1 1 calc R U . . .
O5 O 0.6088(4) 0.4550(3) 0.59046(13) 0.0237(9) Uani 1 1 d . . . . .
O6 O 0.6675(5) 0.5847(3) 0.34296(13) 0.0305(10) Uani 1 1 d . . . . .
O7 O 0.6725(4) 0.4446(3) 0.41656(12) 0.0205(8) Uani 1 1 d . . . . .
O8 O 0.5998(4) 0.2824(3) 0.50901(13) 0.0248(9) Uani 1 1 d . . . . .
O9 O 0.4575(4) 0.2097(3) 0.44595(14) 0.0250(9) Uani 1 1 d . . . . .
H9E H 0.4095 0.2058 0.4256 0.038 Uiso 1 1 calc DR U . . .
O10 O 0.5000 1.0000 1.0000 0.0300(14) Uani 1 2 d S . P . .
H10E H 0.4144 1.0253 1.0037 0.045 Uiso 0.5 1 d R U P . .
O11 O 0.6064(4) 1.2716(3) 0.90949(13) 0.0257(9) Uani 1 1 d . . . . .
O12 O 0.6512(4) 1.1250(3) 0.98168(12) 0.0187(8) Uani 1 1 d . . . . .
O13 O 0.5209(4) 1.1315(3) 1.14419(13) 0.0250(9) Uani 1 1 d . . . . .
H13E H 0.4611 1.1690 1.1636 0.037 Uiso 1 1 calc R U . . .
O14 O 0.6431(4) 0.9589(3) 1.08272(12) 0.0176(8) Uani 1 1 d . . . . .
O15 O 0.6028(5) 1.1155(3) 0.83919(13) 0.0312(10) Uani 1 1 d . . . . .
O16 O 0.6458(4) 0.9645(3) 0.91002(12) 0.0187(8) Uani 1 1 d . . . . .
O17 O 0.6344(4) 0.7863(3) 1.00392(12) 0.0185(8) Uani 1 1 d . . . . .
O18 O 0.4903(4) 0.6984(3) 0.94740(15) 0.0258(9) Uani 1 1 d . . . . .
H18E H 0.4306 0.6816 0.9379 0.039 Uiso 1 1 calc R U . . .
O22 O 0.6926(5) 0.3451(4) 0.09596(17) 0.0444(12) Uani 1 1 d . . . . .
H22 H 0.6972 0.3565 0.1241 0.067 Uiso 1 1 calc R U . . .
O23 O 0.6461(5) 0.1679(4) 0.32043(17) 0.0444(12) Uani 1 1 d . . . . .
H23 H 0.5890 0.1426 0.3159 0.067 Uiso 1 1 calc R U . . .
O24 O 0.2949(5) 0.1769(3) 0.38909(15) 0.0360(11) Uani 1 1 d . . . . .
H24 H 0.3448 0.1548 0.3639 0.054 Uiso 1 1 calc DR U . . .
O25 O 0.4303(5) 0.1224(4) 0.29809(16) 0.0470(13) Uani 1 1 d . . . . .
H25 H 0.3687 0.1654 0.2832 0.071 Uiso 1 1 calc DR U . . .
S1 S 0.11933(19) 1.41788(15) 0.83338(6) 0.0472(5) Uani 1 1 d . . . . .
S2 S 0.1378(2) 0.89466(16) 0.34593(7) 0.0501(5) Uani 1 1 d . . . . .
S3 S 0.2413(2) 0.46563(16) 0.19121(7) 0.0604(6) Uani 1 1 d . . . . .
Tb1 Tb 0.49064(3) 1.13061(2) 0.92967(2) 0.01742(7) Uani 1 1 d . . . . .
Tb2 Tb 0.53371(3) 0.61960(2) 0.42952(2) 0.02120(8) Uani 1 1 d . . . . .
Tb3 Tb 0.50743(3) 1.12636(2) 1.05712(2) 0.01526(7) Uani 1 1 d . . . . .
Tb4 Tb 0.49067(3) 0.37602(2) 0.44158(2) 0.01735(7) Uani 1 1 d . . . . .
O26 O 0.7251(11) 0.4044(7) 0.1795(3) 0.128(3) Uani 1 1 d . U . . .
H26 H 0.7380 0.4599 0.1745 0.191 Uiso 1 1 calc R U . . .
C59 C 0.9046(12) 0.8056(7) 0.2442(3) 0.082(3) Uani 1 1 d . . . . .
N8 N 0.7954(11) 0.8532(7) 0.2586(3) 0.121(4) Uani 1 1 d . . . . .
C61 C 0.6340(12) 0.4082(10) 0.2193(4) 0.129(5) Uani 1 1 d . U . . .
H61A H 0.6768 0.3546 0.2434 0.194 Uiso 1 1 calc R U . . .
H61B H 0.5539 0.3977 0.2105 0.194 Uiso 1 1 calc R U . . .
H61C H 0.6055 0.4750 0.2326 0.194 Uiso 1 1 calc R U . . .
C60 C 1.0432(10) 0.7494(7) 0.2259(4) 0.104(4) Uani 1 1 d . . . . .
H60A H 1.1048 0.7480 0.2490 0.156 Uiso 1 1 calc R U . . .
H60B H 1.0670 0.7824 0.1952 0.156 Uiso 1 1 calc R U . . .
H60C H 1.0521 0.6794 0.2211 0.156 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
C1 O2 1.426(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C7 1.388(7) . ?
C2 C3 1.391(8) . ?
C2 O2 1.406(7) . ?
C3 C4 1.385(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.370(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.390(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.398(8) . ?
C6 C8 1.491(8) . ?
C7 O3 1.342(6) . ?
C8 N1 1.477(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N1 1.500(7) . ?
C9 C11 1.506(8) . ?
C9 C12 1.510(8) . ?
C9 C10 1.539(8) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 O4 1.441(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 O5 1.412(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 O6 1.406(7) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.370(8) . ?
C14 C19 1.388(7) . ?
C14 O6 1.405(7) . ?
C15 C16 1.392(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.393(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.406(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.390(8) . ?
C18 C20 1.509(8) . ?
C19 O7 1.337(6) . ?
C20 N2 1.487(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 N2 1.472(7) . ?
C21 C22 1.518(8) . ?
C21 C23 1.534(8) . ?
C21 C24 1.543(7) . ?
C22 O9 1.427(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 O8 1.405(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 O11 1.430(6) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.373(7) . ?
C26 O11 1.393(6) . ?
C26 C31 1.403(7) . ?
C27 C28 1.390(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.381(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.405(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.396(7) . ?
C30 C32 1.496(7) . ?
C31 O12 1.334(6) . ?
C32 N4 1.483(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 N4 1.481(6) . ?
C33 C36 1.519(8) . ?
C33 C34 1.534(7) . ?
C33 C35 1.537(7) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 O14 1.410(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 O13 1.438(6) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 O15 1.431(7) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.371(8) . ?
C38 O15 1.396(7) . ?
C38 C43 1.402(7) . ?
C39 C40 1.380(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.388(9) . ?
C40 H40 0.9300 . ?
C41 C42 1.376(8) . ?
C41 H41 0.9300 . ?
C42 C43 1.395(8) . ?
C42 C44 1.502(8) . ?
C43 O16 1.336(6) . ?
C44 N5 1.497(7) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 N5 1.473(7) . ?
C45 C46 1.526(8) . ?
C45 C47 1.531(8) . ?
C45 C48 1.531(8) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 O17 1.413(6) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 O18 1.438(7) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 N3 1.162(8) . ?
C49 S2 1.633(7) . ?
C50 N6 1.138(7) . ?
C50 S1 1.635(6) . ?
C51 N7 1.167(8) . ?
C51 S3 1.596(7) . ?
C52 O25 1.415(8) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 O23 1.394(9) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 O24 1.417(7) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 O22 1.393(8) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
N1 Tb4 2.649(5) 2_666 ?
N1 H1 0.9800 . ?
N2 Tb4 2.624(4) . ?
N2 H2 0.9800 . ?
N3 Tb2 2.445(5) . ?
N4 Tb3 2.650(4) . ?
N4 H4A 0.9800 . ?
N5 Tb3 2.644(5) 2_677 ?
N5 H5A 0.9800 . ?
N6 Tb1 2.432(5) . ?
O1 Tb2 2.4747(3) 2_666 ?
O1 Tb2 2.4748(3) . ?
O1 Tb4 2.5193(3) 2_666 ?
O1 Tb4 2.5193(3) . ?
O1 H1E 0.8215 . ?
O2 Tb2 2.568(4) . ?
O3 Tb2 2.340(4) . ?
O3 Tb4 2.379(4) 2_666 ?
O4 Tb4 2.445(3) 2_666 ?
O4 H4E 0.8200 . ?
O5 Tb2 2.243(4) 2_666 ?
O5 Tb4 2.310(3) 2_666 ?
O6 Tb2 2.583(4) . ?
O7 Tb2 2.357(4) . ?
O7 Tb4 2.388(4) . ?
O8 Tb2 2.259(4) 2_666 ?
O8 Tb4 2.326(4) . ?
O9 Tb4 2.434(4) . ?
O9 H9E 0.8200 . ?
O10 Tb1 2.4818(2) . ?
O10 Tb1 2.4818(2) 2_677 ?
O10 Tb3 2.5115(3) 2_677 ?
O10 Tb3 2.5115(2) . ?
O10 H10E 0.8220 . ?
O11 Tb1 2.611(4) . ?
O12 Tb1 2.326(3) . ?
O12 Tb3 2.375(3) . ?
O13 Tb3 2.437(3) . ?
O13 H13E 0.8200 . ?
O14 Tb1 2.250(3) 2_677 ?
O14 Tb3 2.318(3) . ?
O15 Tb1 2.593(4) . ?
O16 Tb1 2.342(4) . ?
O16 Tb3 2.388(3) 2_677 ?
O17 Tb1 2.249(4) 2_677 ?
O17 Tb3 2.327(3) 2_677 ?
O18 Tb3 2.420(4) 2_677 ?
O18 H18E 0.8200 . ?
O22 H22 0.8200 . ?
O23 H23 0.8200 . ?
O24 H24 0.8200 . ?
O25 H25 0.8200 . ?
Tb1 O17 2.249(4) 2_677 ?
Tb1 O14 2.250(3) 2_677 ?
Tb1 Tb3 3.5225(4) 2_677 ?
Tb1 Tb3 3.5392(4) . ?
Tb1 H10E 2.5703 . ?
Tb2 O5 2.243(4) 2_666 ?
Tb2 O8 2.259(4) 2_666 ?
Tb2 Tb4 3.5283(4) . ?
Tb2 Tb4 3.5347(4) 2_666 ?
Tb2 H1E 2.4678 . ?
Tb3 O17 2.327(3) 2_677 ?
Tb3 O16 2.388(3) 2_677 ?
Tb3 O18 2.420(4) 2_677 ?
Tb3 N5 2.644(5) 2_677 ?
Tb3 Tb1 3.5226(4) 2_677 ?
Tb4 O5 2.310(3) 2_666 ?
Tb4 O3 2.379(4) 2_666 ?
Tb4 O4 2.445(3) 2_666 ?
Tb4 N1 2.649(5) 2_666 ?
Tb4 Tb2 3.5347(4) 2_666 ?
O26 C61 1.331(11) . ?
O26 H26 0.8200 . ?
C59 N8 1.121(12) . ?
C59 C60 1.409(13) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?

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
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C2 C3 121.7(6) . . ?
C7 C2 O2 113.8(5) . . ?
C3 C2 O2 124.5(5) . . ?
C4 C3 C2 118.4(6) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C5 C4 C3 120.7(6) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 121.2(6) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C7 119.1(6) . . ?
C5 C6 C8 122.0(5) . . ?
C7 C6 C8 118.9(5) . . ?
O3 C7 C2 119.5(5) . . ?
O3 C7 C6 121.6(5) . . ?
C2 C7 C6 118.9(5) . . ?
N1 C8 C6 109.9(5) . . ?
N1 C8 H8A 109.7 . . ?
C6 C8 H8A 109.7 . . ?
N1 C8 H8B 109.7 . . ?
C6 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
N1 C9 C11 105.8(5) . . ?
N1 C9 C12 108.7(4) . . ?
C11 C9 C12 112.4(5) . . ?
N1 C9 C10 113.1(5) . . ?
C11 C9 C10 107.3(5) . . ?
C12 C9 C10 109.5(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O4 C11 C9 111.1(4) . . ?
O4 C11 H11A 109.4 . . ?
C9 C11 H11A 109.4 . . ?
O4 C11 H11B 109.4 . . ?
C9 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
O5 C12 C9 113.1(5) . . ?
O5 C12 H12A 109.0 . . ?
C9 C12 H12A 109.0 . . ?
O5 C12 H12B 109.0 . . ?
C9 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
O6 C13 H13A 109.5 . . ?
O6 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O6 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 122.5(6) . . ?
C15 C14 O6 123.6(5) . . ?
C19 C14 O6 113.8(5) . . ?
C14 C15 C16 119.3(6) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C15 C16 C17 119.7(6) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 120.1(6) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 119.9(5) . . ?
C19 C18 C20 119.1(5) . . ?
C17 C18 C20 121.0(6) . . ?
O7 C19 C14 120.2(5) . . ?
O7 C19 C18 121.3(5) . . ?
C14 C19 C18 118.5(5) . . ?
N2 C20 C18 110.8(5) . . ?
N2 C20 H20A 109.5 . . ?
C18 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
N2 C21 C22 106.1(4) . . ?
N2 C21 C23 114.8(5) . . ?
C22 C21 C23 107.2(5) . . ?
N2 C21 C24 108.2(4) . . ?
C22 C21 C24 111.5(5) . . ?
C23 C21 C24 109.2(5) . . ?
O9 C22 C21 110.4(4) . . ?
O9 C22 H22A 109.6 . . ?
C21 C22 H22A 109.6 . . ?
O9 C22 H22B 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O8 C24 C21 112.1(4) . . ?
O8 C24 H24A 109.2 . . ?
C21 C24 H24A 109.2 . . ?
O8 C24 H24B 109.2 . . ?
C21 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
O11 C25 H25A 109.5 . . ?
O11 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O11 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 O11 124.8(5) . . ?
C27 C26 C31 121.9(5) . . ?
O11 C26 C31 113.2(5) . . ?
C26 C27 C28 119.7(5) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C29 C28 C27 119.7(5) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 120.7(5) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C31 C30 C29 119.7(5) . . ?
C31 C30 C32 118.2(5) . . ?
C29 C30 C32 122.1(5) . . ?
O12 C31 C30 121.3(5) . . ?
O12 C31 C26 120.6(5) . . ?
C30 C31 C26 118.1(5) . . ?
N4 C32 C30 110.5(4) . . ?
N4 C32 H32A 109.6 . . ?
C30 C32 H32A 109.6 . . ?
N4 C32 H32B 109.6 . . ?
C30 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
N4 C33 C36 106.0(4) . . ?
N4 C33 C34 114.3(4) . . ?
C36 C33 C34 107.3(5) . . ?
N4 C33 C35 108.5(4) . . ?
C36 C33 C35 111.4(5) . . ?
C34 C33 C35 109.4(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O14 C35 C33 112.6(4) . . ?
O14 C35 H35A 109.1 . . ?
C33 C35 H35A 109.1 . . ?
O14 C35 H35B 109.1 . . ?
C33 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
O13 C36 C33 110.2(4) . . ?
O13 C36 H36A 109.6 . . ?
C33 C36 H36A 109.6 . . ?
O13 C36 H36B 109.6 . . ?
C33 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
O15 C37 H37A 109.5 . . ?
O15 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O15 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 O15 124.3(5) . . ?
C39 C38 C43 121.9(6) . . ?
O15 C38 C43 113.7(5) . . ?
C38 C39 C40 119.2(6) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 H39 120.4 . . ?
C39 C40 C41 120.0(6) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 120.6(6) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C43 120.3(6) . . ?
C41 C42 C44 121.4(6) . . ?
C43 C42 C44 118.3(5) . . ?
O16 C43 C42 121.5(5) . . ?
O16 C43 C38 120.7(5) . . ?
C42 C43 C38 117.9(5) . . ?
N5 C44 C42 110.5(4) . . ?
N5 C44 H44A 109.6 . . ?
C42 C44 H44A 109.6 . . ?
N5 C44 H44B 109.6 . . ?
C42 C44 H44B 109.6 . . ?
H44A C44 H44B 108.1 . . ?
N5 C45 C46 115.1(5) . . ?
N5 C45 C47 109.3(4) . . ?
C46 C45 C47 108.9(5) . . ?
N5 C45 C48 105.6(4) . . ?
C46 C45 C48 106.3(5) . . ?
C47 C45 C48 111.6(5) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O17 C47 C45 111.7(4) . . ?
O17 C47 H47A 109.3 . . ?
C45 C47 H47A 109.3 . . ?
O17 C47 H47B 109.3 . . ?
C45 C47 H47B 109.3 . . ?
H47A C47 H47B 107.9 . . ?
O18 C48 C45 110.8(5) . . ?
O18 C48 H48A 109.5 . . ?
C45 C48 H48A 109.5 . . ?
O18 C48 H48B 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 108.1 . . ?
N3 C49 S2 179.3(6) . . ?
N6 C50 S1 179.8(7) . . ?
N7 C51 S3 179.3(7) . . ?
O25 C52 H52A 109.5 . . ?
O25 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O25 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O23 C53 H53A 109.5 . . ?
O23 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
O23 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O24 C54 H54A 109.5 . . ?
O24 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O24 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O22 C55 H55A 109.5 . . ?
O22 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
O22 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C8 N1 C9 113.8(4) . . ?
C8 N1 Tb4 113.0(3) . 2_666 ?
C9 N1 Tb4 101.0(3) . 2_666 ?
C8 N1 H1 109.6 . . ?
C9 N1 H1 109.6 . . ?
Tb4 N1 H1 109.6 2_666 . ?
C21 N2 C20 113.5(4) . . ?
C21 N2 Tb4 102.9(3) . . ?
C20 N2 Tb4 114.5(3) . . ?
C21 N2 H2 108.6 . . ?
C20 N2 H2 108.6 . . ?
Tb4 N2 H2 108.6 . . ?
C49 N3 Tb2 152.7(5) . . ?
C33 N4 C32 114.0(4) . . ?
C33 N4 Tb3 101.9(3) . . ?
C32 N4 Tb3 114.0(3) . . ?
C33 N4 H4A 108.9 . . ?
C32 N4 H4A 108.9 . . ?
Tb3 N4 H4A 108.9 . . ?
C45 N5 C44 114.0(4) . . ?
C45 N5 Tb3 102.0(3) . 2_677 ?
C44 N5 Tb3 113.5(3) . 2_677 ?
C45 N5 H5A 109.0 . . ?
C44 N5 H5A 109.0 . . ?
Tb3 N5 H5A 109.0 2_677 . ?
C50 N6 Tb1 174.8(5) . . ?
Tb2 O1 Tb2 180.0 2_666 . ?
Tb2 O1 Tb4 89.897(9) 2_666 2_666 ?
Tb2 O1 Tb4 90.104(9) . 2_666 ?
Tb2 O1 Tb4 90.105(9) 2_666 . ?
Tb2 O1 Tb4 89.895(9) . . ?
Tb4 O1 Tb4 180.0 2_666 . ?
Tb2 O1 H1E 100.0 2_666 . ?
Tb2 O1 H1E 80.0 . . ?
Tb4 O1 H1E 82.3 2_666 . ?
Tb4 O1 H1E 97.7 . . ?
C2 O2 C1 115.8(5) . . ?
C2 O2 Tb2 116.6(3) . . ?
C1 O2 Tb2 127.6(4) . . ?
C7 O3 Tb2 124.4(3) . . ?
C7 O3 Tb4 123.2(3) . 2_666 ?
Tb2 O3 Tb4 97.01(14) . 2_666 ?
C11 O4 Tb4 119.9(3) . 2_666 ?
C11 O4 H4E 109.5 . . ?
Tb4 O4 H4E 123.2 2_666 . ?
C12 O5 Tb2 133.7(3) . 2_666 ?
C12 O5 Tb4 122.2(3) . 2_666 ?
Tb2 O5 Tb4 101.58(14) 2_666 2_666 ?
C14 O6 C13 116.3(5) . . ?
C14 O6 Tb2 116.1(3) . . ?
C13 O6 Tb2 127.6(4) . . ?
C19 O7 Tb2 123.9(3) . . ?
C19 O7 Tb4 122.2(3) . . ?
Tb2 O7 Tb4 96.07(13) . . ?
C24 O8 Tb2 132.7(3) . 2_666 ?
C24 O8 Tb4 122.6(3) . . ?
Tb2 O8 Tb4 100.88(15) 2_666 . ?
C22 O9 Tb4 120.9(3) . . ?
C22 O9 H9E 109.5 . . ?
Tb4 O9 H9E 114.3 . . ?
Tb1 O10 Tb1 180.0 . 2_677 ?
Tb1 O10 Tb3 89.729(9) . 2_677 ?
Tb1 O10 Tb3 90.270(8) 2_677 2_677 ?
Tb1 O10 Tb3 90.270(9) . . ?
Tb1 O10 Tb3 89.730(8) 2_677 . ?
Tb3 O10 Tb3 180.0 2_677 . ?
Tb1 O10 H10E 86.8 . . ?
Tb1 O10 H10E 93.2 2_677 . ?
Tb3 O10 H10E 90.7 2_677 . ?
Tb3 O10 H10E 89.3 . . ?
C26 O11 C25 115.4(4) . . ?
C26 O11 Tb1 114.8(3) . . ?
C25 O11 Tb1 129.7(3) . . ?
C31 O12 Tb1 123.6(3) . . ?
C31 O12 Tb3 126.0(3) . . ?
Tb1 O12 Tb3 97.67(13) . . ?
C36 O13 Tb3 120.5(3) . . ?
C36 O13 H13E 109.5 . . ?
Tb3 O13 H13E 126.5 . . ?
C35 O14 Tb1 132.8(3) . 2_677 ?
C35 O14 Tb3 122.5(3) . . ?
Tb1 O14 Tb3 100.92(13) 2_677 . ?
C38 O15 C37 115.5(5) . . ?
C38 O15 Tb1 116.0(3) . . ?
C37 O15 Tb1 128.5(4) . . ?
C43 O16 Tb1 123.8(3) . . ?
C43 O16 Tb3 123.5(3) . 2_677 ?
Tb1 O16 Tb3 96.27(13) . 2_677 ?
C47 O17 Tb1 131.9(3) . 2_677 ?
C47 O17 Tb3 122.8(3) . 2_677 ?
Tb1 O17 Tb3 101.31(14) 2_677 2_677 ?
C48 O18 Tb3 120.7(3) . 2_677 ?
C48 O18 H18E 109.5 . . ?
Tb3 O18 H18E 125.5 2_677 . ?
C55 O22 H22 109.5 . . ?
C53 O23 H23 109.5 . . ?
C54 O24 H24 109.5 . . ?
C52 O25 H25 109.5 . . ?
O17 Tb1 O14 99.77(13) 2_677 2_677 ?
O17 Tb1 O12 73.73(13) 2_677 . ?
O14 Tb1 O12 139.68(12) 2_677 . ?
O17 Tb1 O16 138.99(12) 2_677 . ?
O14 Tb1 O16 74.25(13) 2_677 . ?
O12 Tb1 O16 85.10(12) . . ?
O17 Tb1 N6 82.85(15) 2_677 . ?
O14 Tb1 N6 82.65(14) 2_677 . ?
O12 Tb1 N6 133.74(15) . . ?
O16 Tb1 N6 134.38(15) . . ?
O17 Tb1 O10 71.32(8) 2_677 . ?
O14 Tb1 O10 72.21(8) 2_677 . ?
O12 Tb1 O10 68.01(8) . . ?
O16 Tb1 O10 68.23(8) . . ?
N6 Tb1 O10 139.65(13) . . ?
O17 Tb1 O15 155.93(12) 2_677 . ?
O14 Tb1 O15 91.08(13) 2_677 . ?
O12 Tb1 O15 111.04(13) . . ?
O16 Tb1 O15 64.66(12) . . ?
N6 Tb1 O15 77.27(16) . . ?
O10 Tb1 O15 132.71(9) . . ?
O17 Tb1 O11 89.93(13) 2_677 . ?
O14 Tb1 O11 155.89(11) 2_677 . ?
O12 Tb1 O11 64.23(11) . . ?
O16 Tb1 O11 112.15(13) . . ?
N6 Tb1 O11 76.69(15) . . ?
O10 Tb1 O11 131.89(8) . . ?
O15 Tb1 O11 72.48(12) . . ?
O17 Tb1 Tb3 108.47(9) 2_677 2_677 ?
O14 Tb1 Tb3 40.25(8) 2_677 2_677 ?
O12 Tb1 Tb3 102.88(8) . 2_677 ?
O16 Tb1 Tb3 42.36(9) . 2_677 ?
N6 Tb1 Tb3 122.42(12) . 2_677 ?
O10 Tb1 Tb3 45.479(6) . 2_677 ?
O15 Tb1 Tb3 93.71(9) . 2_677 ?
O11 Tb1 Tb3 154.17(9) . 2_677 ?
O17 Tb1 Tb3 40.14(9) 2_677 . ?
O14 Tb1 Tb3 109.35(8) 2_677 . ?
O12 Tb1 Tb3 41.68(9) . . ?
O16 Tb1 Tb3 102.43(8) . . ?
N6 Tb1 Tb3 122.37(13) . . ?
O10 Tb1 Tb3 45.205(6) . . ?
O15 Tb1 Tb3 152.47(10) . . ?
O11 Tb1 Tb3 92.32(8) . . ?
Tb3 Tb1 Tb3 90.684(8) 2_677 . ?
O17 Tb1 H10E 60.8 2_677 . ?
O14 Tb1 H10E 62.3 2_677 . ?
O12 Tb1 H10E 81.0 . . ?
O16 Tb1 H10E 81.7 . . ?
N6 Tb1 H10E 121.0 . . ?
O10 Tb1 H10E 18.6 . . ?
O15 Tb1 H10E 142.3 . . ?
O11 Tb1 H10E 140.2 . . ?
Tb3 Tb1 H10E 48.6 2_677 . ?
Tb3 Tb1 H10E 47.9 . . ?
O5 Tb2 O8 101.83(14) 2_666 2_666 ?
O5 Tb2 O3 139.69(12) 2_666 . ?
O8 Tb2 O3 73.85(13) 2_666 . ?
O5 Tb2 O7 73.67(13) 2_666 . ?
O8 Tb2 O7 139.36(12) 2_666 . ?
O3 Tb2 O7 84.16(12) . . ?
O5 Tb2 N3 82.11(15) 2_666 . ?
O8 Tb2 N3 81.50(15) 2_666 . ?
O3 Tb2 N3 134.48(15) . . ?
O7 Tb2 N3 135.41(14) . . ?
O5 Tb2 O1 72.63(9) 2_666 . ?
O8 Tb2 O1 72.23(9) 2_666 . ?
O3 Tb2 O1 67.89(8) . . ?
O7 Tb2 O1 67.88(8) . . ?
N3 Tb2 O1 138.33(13) . . ?
O5 Tb2 O2 155.36(12) 2_666 . ?
O8 Tb2 O2 90.17(13) 2_666 . ?
O3 Tb2 O2 64.24(12) . . ?
O7 Tb2 O2 110.66(14) . . ?
N3 Tb2 O2 78.45(16) . . ?
O1 Tb2 O2 131.91(9) . . ?
O5 Tb2 O6 87.83(13) 2_666 . ?
O8 Tb2 O6 156.11(12) 2_666 . ?
O3 Tb2 O6 112.48(13) . . ?
O7 Tb2 O6 64.23(12) . . ?
N3 Tb2 O6 78.23(15) . . ?
O1 Tb2 O6 131.65(9) . . ?
O2 Tb2 O6 73.55(13) . . ?
O5 Tb2 Tb4 39.90(9) 2_666 . ?
O8 Tb2 Tb4 109.67(9) 2_666 . ?
O3 Tb2 Tb4 102.57(8) . . ?
O7 Tb2 Tb4 42.31(9) . . ?
N3 Tb2 Tb4 121.76(12) . . ?
O1 Tb2 Tb4 45.564(6) . . ?
O2 Tb2 Tb4 152.74(10) . . ?
O6 Tb2 Tb4 91.82(9) . . ?
O5 Tb2 Tb4 110.36(9) 2_666 2_666 ?
O8 Tb2 Tb4 40.25(9) 2_666 2_666 ?
O3 Tb2 Tb4 41.91(9) . 2_666 ?
O7 Tb2 Tb4 102.18(8) . 2_666 ?
N3 Tb2 Tb4 121.37(12) . 2_666 ?
O1 Tb2 Tb4 45.457(6) . 2_666 ?
O2 Tb2 Tb4 92.75(9) . 2_666 ?
O6 Tb2 Tb4 154.02(9) . 2_666 ?
Tb4 Tb2 Tb4 91.021(8) . 2_666 ?
O5 Tb2 H1E 86.0 2_666 . ?
O8 Tb2 H1E 81.9 2_666 . ?
O3 Tb2 H1E 53.7 . . ?
O7 Tb2 H1E 57.7 . . ?
N3 Tb2 H1E 157.1 . . ?
O1 Tb2 H1E 19.1 . . ?
O2 Tb2 H1E 117.2 . . ?
O6 Tb2 H1E 120.9 . . ?
Tb4 Tb2 H1E 51.0 . . ?
Tb4 Tb2 H1E 46.0 2_666 . ?
O14 Tb3 O17 140.15(12) . 2_677 ?
O14 Tb3 O12 93.38(12) . . ?
O17 Tb3 O12 71.46(12) 2_677 . ?
O14 Tb3 O16 72.18(12) . 2_677 ?
O17 Tb3 O16 91.77(12) 2_677 2_677 ?
O12 Tb3 O16 133.84(12) . 2_677 ?
O14 Tb3 O18 138.99(12) . 2_677 ?
O17 Tb3 O18 76.17(12) 2_677 2_677 ?
O12 Tb3 O18 80.42(13) . 2_677 ?
O16 Tb3 O18 138.23(13) 2_677 2_677 ?
O14 Tb3 O13 74.37(12) . . ?
O17 Tb3 O13 140.44(13) 2_677 . ?
O12 Tb3 O13 137.98(13) . . ?
O16 Tb3 O13 81.25(12) 2_677 . ?
O18 Tb3 O13 83.46(13) 2_677 . ?
O14 Tb3 O10 70.58(8) . . ?
O17 Tb3 O10 69.58(8) 2_677 . ?
O12 Tb3 O10 66.80(8) . . ?
O16 Tb3 O10 67.05(8) 2_677 . ?
O18 Tb3 O10 138.29(9) 2_677 . ?
O13 Tb3 O10 138.24(10) . . ?
O14 Tb3 N5 137.17(13) . 2_677 ?
O17 Tb3 N5 66.02(13) 2_677 2_677 ?
O12 Tb3 N5 129.32(13) . 2_677 ?
O16 Tb3 N5 74.52(13) 2_677 2_677 ?
O18 Tb3 N5 63.97(14) 2_677 2_677 ?
O13 Tb3 N5 74.62(13) . 2_677 ?
O10 Tb3 N5 118.89(10) . 2_677 ?
O14 Tb3 N4 65.81(13) . . ?
O17 Tb3 N4 136.64(13) 2_677 . ?
O12 Tb3 N4 73.41(12) . . ?
O16 Tb3 N4 131.26(12) 2_677 . ?
O18 Tb3 N4 73.64(13) 2_677 . ?
O13 Tb3 N4 64.85(13) . . ?
O10 Tb3 N4 117.52(10) . . ?
N5 Tb3 N4 123.58(14) 2_677 . ?
O14 Tb3 Tb1 38.83(8) . 2_677 ?
O17 Tb3 Tb1 106.75(8) 2_677 2_677 ?
O12 Tb3 Tb1 101.57(8) . 2_677 ?
O16 Tb3 Tb1 41.37(9) 2_677 2_677 ?
O18 Tb3 Tb1 176.84(9) 2_677 2_677 ?
O13 Tb3 Tb1 93.45(10) . 2_677 ?
O10 Tb3 Tb1 44.792(6) . 2_677 ?
N5 Tb3 Tb1 115.87(10) 2_677 2_677 ?
N4 Tb3 Tb1 104.48(9) . 2_677 ?
O14 Tb3 Tb1 107.66(8) . . ?
O17 Tb3 Tb1 38.55(9) 2_677 . ?
O12 Tb3 Tb1 40.65(8) . . ?
O16 Tb3 Tb1 101.16(8) 2_677 . ?
O18 Tb3 Tb1 93.77(9) 2_677 . ?
O13 Tb3 Tb1 177.20(10) . . ?
O10 Tb3 Tb1 44.525(6) . . ?
N5 Tb3 Tb1 104.55(9) 2_677 . ?
N4 Tb3 Tb1 114.00(9) . . ?
Tb1 Tb3 Tb1 89.317(8) 2_677 . ?
O5 Tb4 O8 141.06(12) 2_666 . ?
O5 Tb4 O3 93.44(13) 2_666 2_666 ?
O8 Tb4 O3 71.94(13) . 2_666 ?
O5 Tb4 O7 71.90(13) 2_666 . ?
O8 Tb4 O7 91.84(13) . . ?
O3 Tb4 O7 133.26(12) 2_666 . ?
O5 Tb4 O9 139.28(13) 2_666 . ?
O8 Tb4 O9 75.22(12) . . ?
O3 Tb4 O9 80.55(13) 2_666 . ?
O7 Tb4 O9 138.48(13) . . ?
O5 Tb4 O4 75.02(13) 2_666 2_666 ?
O8 Tb4 O4 138.63(13) . 2_666 ?
O3 Tb4 O4 138.96(13) 2_666 2_666 ?
O7 Tb4 O4 81.10(12) . 2_666 ?
O9 Tb4 O4 83.43(13) . 2_666 ?
O5 Tb4 O1 70.73(9) 2_666 . ?
O8 Tb4 O1 70.35(9) . . ?
O3 Tb4 O1 66.58(8) 2_666 . ?
O7 Tb4 O1 66.68(8) . . ?
O9 Tb4 O1 138.02(9) . . ?
O4 Tb4 O1 138.55(9) 2_666 . ?
O5 Tb4 N2 136.42(13) 2_666 . ?
O8 Tb4 N2 65.97(13) . . ?
O3 Tb4 N2 130.03(13) 2_666 . ?
O7 Tb4 N2 74.68(13) . . ?
O9 Tb4 N2 63.97(14) . . ?
O4 Tb4 N2 72.88(13) 2_666 . ?
O1 Tb4 N2 119.29(10) . . ?
O5 Tb4 N1 66.78(14) 2_666 2_666 ?
O8 Tb4 N1 136.93(14) . 2_666 ?
O3 Tb4 N1 74.98(13) 2_666 2_666 ?
O7 Tb4 N1 131.15(13) . 2_666 ?
O9 Tb4 N1 72.80(13) . 2_666 ?
O4 Tb4 N1 64.21(13) 2_666 2_666 ?
O1 Tb4 N1 119.44(10) . 2_666 ?
N2 Tb4 N1 121.27(14) . 2_666 ?
O5 Tb4 Tb2 38.52(9) 2_666 . ?
O8 Tb4 Tb2 107.45(9) . . ?
O3 Tb4 Tb2 100.82(8) 2_666 . ?
O7 Tb4 Tb2 41.62(9) . . ?
O9 Tb4 Tb2 177.25(9) . . ?
O4 Tb4 Tb2 94.02(9) 2_666 . ?
O1 Tb4 Tb2 44.541(6) . . ?
N2 Tb4 Tb2 116.30(10) . . ?
N1 Tb4 Tb2 105.18(10) 2_666 . ?
O5 Tb4 Tb2 108.09(9) 2_666 2_666 ?
O8 Tb4 Tb2 38.87(9) . 2_666 ?
O3 Tb4 Tb2 41.08(9) 2_666 2_666 ?
O7 Tb4 Tb2 100.48(8) . 2_666 ?
O9 Tb4 Tb2 93.59(9) . 2_666 ?
O4 Tb4 Tb2 176.80(9) 2_666 2_666 ?
O1 Tb4 Tb2 44.437(6) . 2_666 ?
N2 Tb4 Tb2 104.78(9) . 2_666 ?
N1 Tb4 Tb2 116.05(9) 2_666 2_666 ?
Tb2 Tb4 Tb2 88.979(8) . 2_666 ?
C61 O26 H26 109.5 . . ?
N8 C59 C60 177.7(13) . . ?
O26 C61 H61A 109.5 . . ?
O26 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
O26 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 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
C7 C2 C3 C4 -3.2(9) . . . . ?
O2 C2 C3 C4 179.2(5) . . . . ?
C2 C3 C4 C5 0.8(9) . . . . ?
C3 C4 C5 C6 0.3(10) . . . . ?
C4 C5 C6 C7 1.0(9) . . . . ?
C4 C5 C6 C8 178.1(6) . . . . ?
C3 C2 C7 O3 -176.9(5) . . . . ?
O2 C2 C7 O3 1.0(7) . . . . ?
C3 C2 C7 C6 4.5(8) . . . . ?
O2 C2 C7 C6 -177.6(5) . . . . ?
C5 C6 C7 O3 178.1(5) . . . . ?
C8 C6 C7 O3 0.9(8) . . . . ?
C5 C6 C7 C2 -3.4(8) . . . . ?
C8 C6 C7 C2 179.5(5) . . . . ?
C5 C6 C8 N1 112.6(6) . . . . ?
C7 C6 C8 N1 -70.4(7) . . . . ?
N1 C9 C11 O4 50.8(6) . . . . ?
C12 C9 C11 O4 -67.7(6) . . . . ?
C10 C9 C11 O4 171.8(5) . . . . ?
N1 C9 C12 O5 -44.2(6) . . . . ?
C11 C9 C12 O5 72.6(6) . . . . ?
C10 C9 C12 O5 -168.2(5) . . . . ?
C19 C14 C15 C16 -1.1(9) . . . . ?
O6 C14 C15 C16 -178.7(5) . . . . ?
C14 C15 C16 C17 2.0(9) . . . . ?
C15 C16 C17 C18 -1.7(9) . . . . ?
C16 C17 C18 C19 0.5(9) . . . . ?
C16 C17 C18 C20 178.2(5) . . . . ?
C15 C14 C19 O7 178.7(5) . . . . ?
O6 C14 C19 O7 -3.5(7) . . . . ?
C15 C14 C19 C18 -0.1(8) . . . . ?
O6 C14 C19 C18 177.7(5) . . . . ?
C17 C18 C19 O7 -178.4(5) . . . . ?
C20 C18 C19 O7 3.9(8) . . . . ?
C17 C18 C19 C14 0.4(8) . . . . ?
C20 C18 C19 C14 -177.3(5) . . . . ?
C19 C18 C20 N2 65.8(7) . . . . ?
C17 C18 C20 N2 -111.9(6) . . . . ?
N2 C21 C22 O9 -49.4(6) . . . . ?
C23 C21 C22 O9 -172.5(5) . . . . ?
C24 C21 C22 O9 68.1(6) . . . . ?
N2 C21 C24 O8 41.4(6) . . . . ?
C22 C21 C24 O8 -74.8(6) . . . . ?
C23 C21 C24 O8 167.0(5) . . . . ?
O11 C26 C27 C28 179.9(5) . . . . ?
C31 C26 C27 C28 -2.3(8) . . . . ?
C26 C27 C28 C29 0.0(8) . . . . ?
C27 C28 C29 C30 0.0(8) . . . . ?
C28 C29 C30 C31 2.2(8) . . . . ?
C28 C29 C30 C32 179.9(5) . . . . ?
C29 C30 C31 O12 176.2(5) . . . . ?
C32 C30 C31 O12 -1.6(7) . . . . ?
C29 C30 C31 C26 -4.3(8) . . . . ?
C32 C30 C31 C26 177.9(5) . . . . ?
C27 C26 C31 O12 -176.1(5) . . . . ?
O11 C26 C31 O12 2.0(7) . . . . ?
C27 C26 C31 C30 4.4(8) . . . . ?
O11 C26 C31 C30 -177.5(5) . . . . ?
C31 C30 C32 N4 -66.9(6) . . . . ?
C29 C30 C32 N4 115.3(5) . . . . ?
N4 C33 C35 O14 -40.1(6) . . . . ?
C36 C33 C35 O14 76.2(6) . . . . ?
C34 C33 C35 O14 -165.4(4) . . . . ?
N4 C33 C36 O13 54.3(6) . . . . ?
C34 C33 C36 O13 176.8(4) . . . . ?
C35 C33 C36 O13 -63.5(6) . . . . ?
O15 C38 C39 C40 -177.8(5) . . . . ?
C43 C38 C39 C40 0.3(9) . . . . ?
C38 C39 C40 C41 -0.4(9) . . . . ?
C39 C40 C41 C42 -0.4(9) . . . . ?
C40 C41 C42 C43 1.4(9) . . . . ?
C40 C41 C42 C44 -179.5(5) . . . . ?
C41 C42 C43 O16 178.4(5) . . . . ?
C44 C42 C43 O16 -0.7(8) . . . . ?
C41 C42 C43 C38 -1.4(8) . . . . ?
C44 C42 C43 C38 179.4(5) . . . . ?
C39 C38 C43 O16 -179.3(5) . . . . ?
O15 C38 C43 O16 -1.0(7) . . . . ?
C39 C38 C43 C42 0.6(8) . . . . ?
O15 C38 C43 C42 178.9(5) . . . . ?
C41 C42 C44 N5 -109.7(6) . . . . ?
C43 C42 C44 N5 69.4(7) . . . . ?
N5 C45 C47 O17 42.2(6) . . . . ?
C46 C45 C47 O17 168.7(5) . . . . ?
C48 C45 C47 O17 -74.2(6) . . . . ?
N5 C45 C48 O18 -48.6(6) . . . . ?
C46 C45 C48 O18 -171.3(5) . . . . ?
C47 C45 C48 O18 70.1(6) . . . . ?
C6 C8 N1 C9 -178.0(5) . . . . ?
C6 C8 N1 Tb4 67.5(5) . . . 2_666 ?
C11 C9 N1 C8 173.2(5) . . . . ?
C12 C9 N1 C8 -65.9(6) . . . . ?
C10 C9 N1 C8 56.0(6) . . . . ?
C11 C9 N1 Tb4 -65.3(4) . . . 2_666 ?
C12 C9 N1 Tb4 55.6(5) . . . 2_666 ?
C10 C9 N1 Tb4 177.4(4) . . . 2_666 ?
C22 C21 N2 C20 -171.7(5) . . . . ?
C23 C21 N2 C20 -53.6(6) . . . . ?
C24 C21 N2 C20 68.6(6) . . . . ?
C22 C21 N2 Tb4 64.0(4) . . . . ?
C23 C21 N2 Tb4 -177.9(4) . . . . ?
C24 C21 N2 Tb4 -55.7(4) . . . . ?
C18 C20 N2 C21 177.3(5) . . . . ?
C18 C20 N2 Tb4 -65.0(5) . . . . ?
C36 C33 N4 C32 172.4(4) . . . . ?
C34 C33 N4 C32 54.4(6) . . . . ?
C35 C33 N4 C32 -67.9(6) . . . . ?
C36 C33 N4 Tb3 -64.4(4) . . . . ?
C34 C33 N4 Tb3 177.7(4) . . . . ?
C35 C33 N4 Tb3 55.4(4) . . . . ?
C30 C32 N4 C33 -175.0(4) . . . . ?
C30 C32 N4 Tb3 68.6(5) . . . . ?
C46 C45 N5 C44 -56.0(6) . . . . ?
C47 C45 N5 C44 67.0(6) . . . . ?
C48 C45 N5 C44 -172.9(5) . . . . ?
C46 C45 N5 Tb3 -178.8(4) . . . 2_677 ?
C47 C45 N5 Tb3 -55.9(5) . . . 2_677 ?
C48 C45 N5 Tb3 64.3(4) . . . 2_677 ?
C42 C44 N5 C45 177.7(5) . . . . ?
C42 C44 N5 Tb3 -66.0(5) . . . 2_677 ?
C7 C2 O2 C1 168.0(7) . . . . ?
C3 C2 O2 C1 -14.3(9) . . . . ?
C7 C2 O2 Tb2 -9.8(6) . . . . ?
C3 C2 O2 Tb2 167.9(5) . . . . ?
C2 C7 O3 Tb2 10.1(7) . . . . ?
C6 C7 O3 Tb2 -171.4(4) . . . . ?
C2 C7 O3 Tb4 -118.6(5) . . . 2_666 ?
C6 C7 O3 Tb4 59.9(6) . . . 2_666 ?
C9 C11 O4 Tb4 -6.3(6) . . . 2_666 ?
C9 C12 O5 Tb2 -155.1(4) . . . 2_666 ?
C9 C12 O5 Tb4 3.3(6) . . . 2_666 ?
C15 C14 O6 C13 11.4(9) . . . . ?
C19 C14 O6 C13 -166.4(7) . . . . ?
C15 C14 O6 Tb2 -170.4(4) . . . . ?
C19 C14 O6 Tb2 11.9(6) . . . . ?
C14 C19 O7 Tb2 -8.2(7) . . . . ?
C18 C19 O7 Tb2 170.6(4) . . . . ?
C14 C19 O7 Tb4 116.8(5) . . . . ?
C18 C19 O7 Tb4 -64.4(6) . . . . ?
C21 C24 O8 Tb2 153.6(4) . . . 2_666 ?
C21 C24 O8 Tb4 -0.2(6) . . . . ?
C21 C22 O9 Tb4 6.7(6) . . . . ?
C27 C26 O11 C25 -15.8(8) . . . . ?
C31 C26 O11 C25 166.2(5) . . . . ?
C27 C26 O11 Tb1 163.3(4) . . . . ?
C31 C26 O11 Tb1 -14.7(6) . . . . ?
C30 C31 O12 Tb1 -165.8(4) . . . . ?
C26 C31 O12 Tb1 14.7(7) . . . . ?
C30 C31 O12 Tb3 61.3(6) . . . . ?
C26 C31 O12 Tb3 -118.1(4) . . . . ?
C33 C36 O13 Tb3 -12.9(6) . . . . ?
C33 C35 O14 Tb1 -156.7(3) . . . 2_677 ?
C33 C35 O14 Tb3 -2.7(6) . . . . ?
C39 C38 O15 C37 9.3(9) . . . . ?
C43 C38 O15 C37 -168.9(6) . . . . ?
C39 C38 O15 Tb1 -173.1(5) . . . . ?
C43 C38 O15 Tb1 8.6(6) . . . . ?
C42 C43 O16 Tb1 171.5(4) . . . . ?
C38 C43 O16 Tb1 -8.7(7) . . . . ?
C42 C43 O16 Tb3 -61.6(6) . . . 2_677 ?
C38 C43 O16 Tb3 118.3(5) . . . 2_677 ?
C45 C47 O17 Tb1 152.4(4) . . . 2_677 ?
C45 C47 O17 Tb3 -0.5(6) . . . 2_677 ?
C45 C48 O18 Tb3 3.9(6) . . . 2_677 ?

_refine_diff_density_max         1.853
_refine_diff_density_min         -1.268
_refine_diff_density_rms         0.157

