# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_S-1
_database_code_depnum_ccdc_archive 'CCDC 2465233'
loop_
_audit_author_name
_audit_author_address
'Xi-Li Li'
;zhengzhou University of Light Industry
China
;
_audit_update_record             
;
2025-06-18 deposited with the CCDC.	2025-10-02 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         'C73 H63 N4 O6 Tb, 0.4(H10 O5)'
_chemical_formula_sum            'C73 H67 N4 O8 Tb'
_chemical_formula_weight         1287.22

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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   17.0372(3)
_cell_length_b                   17.9771(4)
_cell_length_c                   21.5515(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6600.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    8951
_cell_measurement_theta_min      2.9452
_cell_measurement_theta_max      26.3141

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_F_000             2648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.128
_shelx_estimated_absorpt_T_min   0.743
_shelx_estimated_absorpt_T_max   0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_T_max  0.798
_exptl_absorpt_process_details   'SADABS, Bruker-2018'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20541
_diffrn_reflns_av_unetI/netI     0.1107
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.951
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             12985
_reflns_number_gt                9032
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.753
_reflns_Friedel_fraction_max     0.909
_reflns_Friedel_fraction_full    0.927

_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       'APEX2 (Bruker, 2013)'
_computing_cell_refinement       APEX2
_computing_data_reduction        APEX2
_computing_structure_solution    'SHELXS (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0351P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3143 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.018(8)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         12985
_refine_ls_number_parameters     806
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.0922
_refine_ls_wR_factor_gt          0.0897
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9800(4) 0.7678(5) -0.0786(4) 0.024(2) Uani 1 1 d . . . . .
C2 C 1.0168(4) 0.7553(5) -0.1406(4) 0.025(2) Uani 1 1 d . . . . .
C3 C 1.0919(4) 0.7813(5) -0.1553(4) 0.030(2) Uani 1 1 d . . . . .
H3 H 1.1198 0.8092 -0.1264 0.036 Uiso 1 1 calc R U . . .
C4 C 1.1251(5) 0.7657(5) -0.2127(4) 0.036(2) Uani 1 1 d . . . . .
H4 H 1.1755 0.7825 -0.2216 0.043 Uiso 1 1 calc R U . . .
C5 C 1.0843(5) 0.7259(6) -0.2563(4) 0.048(3) Uani 1 1 d . . . . .
H5 H 1.1068 0.7152 -0.2946 0.058 Uiso 1 1 calc R U . . .
C6 C 1.0091(5) 0.7021(7) -0.2424(4) 0.055(3) Uani 1 1 d . . . . .
H6 H 0.9804 0.6760 -0.2719 0.066 Uiso 1 1 calc R U . . .
C7 C 0.9762(5) 0.7166(5) -0.1850(4) 0.040(3) Uani 1 1 d . . . . .
H7 H 0.9257 0.6999 -0.1763 0.048 Uiso 1 1 calc R U . . .
C8 C 1.0071(4) 0.8256(5) -0.0408(4) 0.028(2) Uani 1 1 d . . . . .
H8 H 1.0509 0.8522 -0.0538 0.034 Uiso 1 1 calc R U . . .
C9 C 0.9718(4) 0.8459(4) 0.0159(5) 0.0281(19) Uani 1 1 d . . . . .
C10 C 0.9976(5) 0.9144(5) 0.0479(4) 0.030(2) Uani 1 1 d . . . . .
C11 C 1.0710(5) 0.9451(6) 0.0389(4) 0.046(3) Uani 1 1 d . . . . .
H11 H 1.1067 0.9220 0.0126 0.055 Uiso 1 1 calc R U . . .
C12 C 1.0915(6) 1.0097(7) 0.0687(5) 0.055(3) Uani 1 1 d . . . . .
H12 H 1.1417 1.0288 0.0632 0.066 Uiso 1 1 calc R U . . .
C13 C 1.0389(6) 1.0474(6) 0.1070(5) 0.055(3) Uani 1 1 d . . . . .
H13 H 1.0525 1.0924 0.1254 0.065 Uiso 1 1 calc R U . . .
C14 C 0.9665(5) 1.0161(6) 0.1168(5) 0.045(3) Uani 1 1 d . . . . .
H14 H 0.9302 1.0399 0.1422 0.054 Uiso 1 1 calc R U . . .
C15 C 0.9471(5) 0.9482(5) 0.0883(4) 0.036(2) Uani 1 1 d . . . . .
H15 H 0.8992 0.9259 0.0971 0.043 Uiso 1 1 calc R U . . .
C16 C 0.9568(4) 0.5894(5) 0.1095(4) 0.029(2) Uani 1 1 d . . . . .
C17 C 1.0078(5) 0.5204(5) 0.1042(5) 0.032(2) Uani 1 1 d . . . . .
C18 C 1.0333(5) 0.4825(6) 0.1561(5) 0.044(3) Uani 1 1 d . . . . .
H18 H 1.0220 0.5005 0.1955 0.053 Uiso 1 1 calc R U . . .
C19 C 1.0761(5) 0.4172(6) 0.1490(5) 0.047(3) Uani 1 1 d . . . . .
H19 H 1.0936 0.3913 0.1837 0.056 Uiso 1 1 calc R U . . .
C20 C 1.0924(6) 0.3914(6) 0.0910(6) 0.056(3) Uani 1 1 d . . . . .
H20 H 1.1209 0.3476 0.0864 0.067 Uiso 1 1 calc R U . . .
C21 C 1.0670(5) 0.4297(6) 0.0381(5) 0.050(3) Uani 1 1 d . . . . .
H21 H 1.0785 0.4118 -0.0013 0.060 Uiso 1 1 calc R U . . .
C22 C 1.0247(5) 0.4946(5) 0.0456(5) 0.040(3) Uani 1 1 d . . . . .
H22 H 1.0075 0.5209 0.0110 0.048 Uiso 1 1 calc R U . . .
C23 C 0.9195(4) 0.6067(5) 0.1654(4) 0.028(2) Uani 1 1 d . . . . .
H23 H 0.9260 0.5747 0.1989 0.033 Uiso 1 1 calc R U . . .
C24 C 0.8725(4) 0.6707(4) 0.1731(4) 0.023(2) Uani 1 1 d . . . . .
C25 C 0.8437(4) 0.6895(5) 0.2363(3) 0.0250(17) Uani 1 1 d . . . . .
C26 C 0.8271(4) 0.6355(6) 0.2810(4) 0.034(2) Uani 1 1 d . . . . .
H26 H 0.8404 0.5861 0.2735 0.041 Uiso 1 1 calc R U . . .
C27 C 0.7913(6) 0.6544(7) 0.3358(5) 0.046(3) Uani 1 1 d . . . . .
H27 H 0.7772 0.6176 0.3640 0.056 Uiso 1 1 calc R U . . .
C28 C 0.7762(5) 0.7286(6) 0.3492(4) 0.039(3) Uani 1 1 d . . . . .
H28 H 0.7546 0.7416 0.3873 0.047 Uiso 1 1 calc R U . . .
C29 C 0.7932(5) 0.7834(6) 0.3056(4) 0.041(3) Uani 1 1 d . . . . .
H29 H 0.7821 0.8330 0.3141 0.049 Uiso 1 1 calc R U . . .
C30 C 0.8264(4) 0.7636(5) 0.2503(4) 0.030(2) Uani 1 1 d . . . . .
H30 H 0.8378 0.8004 0.2213 0.036 Uiso 1 1 calc R U . . .
C31 C 0.8366(4) 0.5219(4) -0.0249(4) 0.0262(17) Uani 1 1 d . . . . .
C32 C 0.8775(4) 0.4650(5) -0.0636(4) 0.029(2) Uani 1 1 d . . . . .
C33 C 0.8642(5) 0.3894(5) -0.0585(5) 0.045(3) Uani 1 1 d . . . . .
H33 H 0.8251 0.3726 -0.0319 0.054 Uiso 1 1 calc R U . . .
C34 C 0.9075(5) 0.3379(6) -0.0920(5) 0.057(3) Uani 1 1 d . . . . .
H34 H 0.8981 0.2872 -0.0876 0.069 Uiso 1 1 calc R U . . .
C35 C 0.9639(6) 0.3629(6) -0.1313(5) 0.053(3) Uani 1 1 d . . . . .
H35 H 0.9940 0.3290 -0.1536 0.063 Uiso 1 1 calc R U . . .
C36 C 0.9769(6) 0.4371(7) -0.1383(5) 0.061(3) Uani 1 1 d . . . . .
H36 H 1.0146 0.4535 -0.1664 0.074 Uiso 1 1 calc R U . . .
C37 C 0.9346(5) 0.4884(6) -0.1041(5) 0.047(3) Uani 1 1 d . . . . .
H37 H 0.9448 0.5389 -0.1085 0.057 Uiso 1 1 calc R U . . .
C38 C 0.7891(4) 0.4994(5) 0.0263(5) 0.033(2) Uani 1 1 d . . . . .
H38 H 0.7842 0.4486 0.0336 0.039 Uiso 1 1 calc R U . . .
C39 C 0.7500(4) 0.5468(5) 0.0658(4) 0.028(2) Uani 1 1 d . . . . .
C40 C 0.7054(4) 0.5144(5) 0.1170(5) 0.029(2) Uani 1 1 d . . . . .
C41 C 0.6700(6) 0.4470(6) 0.1133(6) 0.069(4) Uani 1 1 d . . . . .
H41 H 0.6724 0.4194 0.0769 0.082 Uiso 1 1 calc R U . . .
C42 C 0.6292(7) 0.4193(7) 0.1661(7) 0.086(5) Uani 1 1 d . . . . .
H42 H 0.6048 0.3732 0.1631 0.104 Uiso 1 1 calc R U . . .
C43 C 0.6242(5) 0.4571(6) 0.2207(5) 0.052(3) Uani 1 1 d . . . . .
H43 H 0.5984 0.4366 0.2546 0.062 Uiso 1 1 calc R U . . .
C44 C 0.6582(5) 0.5261(6) 0.2243(4) 0.044(2) Uani 1 1 d . . . . .
H44 H 0.6552 0.5538 0.2607 0.053 Uiso 1 1 calc R U . . .
C45 C 0.6972(4) 0.5541(6) 0.1725(5) 0.037(2) Uani 1 1 d . . . . .
H45 H 0.7189 0.6014 0.1749 0.045 Uiso 1 1 calc R U . . .
C46 C 0.6757(3) 0.8020(5) 0.0117(3) 0.0193(16) Uani 1 1 d . . . . .
C47 C 0.6172(4) 0.8497(4) 0.0308(4) 0.025(2) Uani 1 1 d . . . . .
H47 H 0.5715 0.8525 0.0073 0.030 Uiso 1 1 calc R U . . .
C48 C 0.6906(4) 0.8867(5) 0.1138(4) 0.022(2) Uani 1 1 d . . . . .
C49 C 0.7478(4) 0.8377(5) 0.0949(4) 0.0219(19) Uani 1 1 d . . . . .
H49 H 0.7934 0.8342 0.1185 0.026 Uiso 1 1 calc R U . . .
C50 C 0.6722(4) 0.7598(5) -0.0467(4) 0.0226(19) Uani 1 1 d . . . . .
C51 C 0.6074(4) 0.7612(5) -0.0860(4) 0.027(2) Uani 1 1 d . . . . .
H51 H 0.5626 0.7876 -0.0749 0.032 Uiso 1 1 calc R U . . .
C52 C 0.6101(5) 0.7230(6) -0.1420(4) 0.038(3) Uani 1 1 d . . . . .
C53 C 0.6786(4) 0.6855(6) -0.1578(4) 0.034(2) Uani 1 1 d . . . . .
C54 C 0.7401(4) 0.6846(5) -0.1161(4) 0.033(2) Uani 1 1 d . . . . .
H54 H 0.7853 0.6584 -0.1264 0.039 Uiso 1 1 calc R U . . .
C55 C 0.6779(5) 0.6444(6) -0.2187(4) 0.046(3) Uani 1 1 d . . . . .
H55 H 0.7249 0.6155 -0.2288 0.056 Uiso 1 1 calc R U . . .
C56 C 0.6000(5) 0.6039(7) -0.2233(5) 0.050(3) Uani 1 1 d . . . . .
H56A H 0.5991 0.5646 -0.2541 0.060 Uiso 1 1 calc R U . . .
H56B H 0.5797 0.5867 -0.1838 0.060 Uiso 1 1 calc R U . . .
C57 C 0.5649(6) 0.6754(7) -0.2450(5) 0.055(3) Uani 1 1 d . . . . .
H57 H 0.5233 0.6703 -0.2760 0.066 Uiso 1 1 calc R U . . .
C58 C 0.5432(5) 0.7223(6) -0.1878(4) 0.045(3) Uani 1 1 d . . . . .
H58A H 0.5313 0.7728 -0.2006 0.053 Uiso 1 1 calc R U . . .
H58B H 0.4967 0.7017 -0.1682 0.053 Uiso 1 1 calc R U . . .
C59 C 0.6454(6) 0.6968(8) -0.2709(4) 0.059(3) Uani 1 1 d . . . . .
C60 C 0.6568(7) 0.6637(8) -0.3354(4) 0.088(4) Uani 1 1 d . . . . .
H60A H 0.6413 0.6994 -0.3661 0.132 Uiso 1 1 calc R U . . .
H60B H 0.6253 0.6197 -0.3394 0.132 Uiso 1 1 calc R U . . .
H60C H 0.7111 0.6511 -0.3411 0.132 Uiso 1 1 calc R U . . .
C61 C 0.6709(6) 0.7766(7) -0.2705(5) 0.069(4) Uani 1 1 d . . . . .
H61A H 0.6441 0.8031 -0.3029 0.103 Uiso 1 1 calc R U . . .
H61B H 0.7265 0.7794 -0.2772 0.103 Uiso 1 1 calc R U . . .
H61C H 0.6583 0.7986 -0.2311 0.103 Uiso 1 1 calc R U . . .
C62 C 0.6997(4) 0.9330(5) 0.1704(4) 0.029(2) Uani 1 1 d . . . . .
C63 C 0.6369(5) 0.9544(6) 0.2046(4) 0.048(3) Uani 1 1 d . . . . .
H63 H 0.5866 0.9423 0.1912 0.057 Uiso 1 1 calc R U . . .
C64 C 0.6465(6) 0.9942(6) 0.2593(4) 0.049(3) Uani 1 1 d . . . . .
C65 C 0.7236(5) 1.0132(6) 0.2768(5) 0.044(3) Uani 1 1 d . . . . .
C66 C 0.7843(5) 0.9875(6) 0.2404(5) 0.046(3) Uani 1 1 d . . . . .
H66 H 0.8356 0.9990 0.2518 0.055 Uiso 1 1 calc R U . . .
C67 C 0.5811(5) 1.0172(7) 0.3025(5) 0.062(4) Uani 1 1 d . . . . .
H67A H 0.5541 0.9732 0.3175 0.074 Uiso 1 1 calc R U . . .
H67B H 0.5435 1.0473 0.2799 0.074 Uiso 1 1 calc R U . . .
C68 C 0.6130(6) 1.0615(7) 0.3576(6) 0.069(4) Uani 1 1 d . . . . .
H68 H 0.5730 1.0798 0.3865 0.082 Uiso 1 1 calc R U . . .
C69 C 0.6689(7) 1.1198(7) 0.3338(6) 0.074(4) Uani 1 1 d . . . . .
H69A H 0.6780 1.1606 0.3624 0.088 Uiso 1 1 calc R U . . .
H69B H 0.6568 1.1378 0.2925 0.088 Uiso 1 1 calc R U . . .
C70 C 0.7332(6) 1.0572(7) 0.3358(6) 0.059(3) Uani 1 1 d . . . . .
H70 H 0.7866 1.0723 0.3471 0.071 Uiso 1 1 calc R U . . .
C71 C 0.6816(6) 1.0240(7) 0.3873(5) 0.054(3) Uani 1 1 d . . . . .
C72 C 0.7040(7) 1.0558(8) 0.4501(5) 0.081(4) Uani 1 1 d . . . . .
H72A H 0.7034 1.1092 0.4481 0.121 Uiso 1 1 calc R U . . .
H72B H 0.7557 1.0391 0.4612 0.121 Uiso 1 1 calc R U . . .
H72C H 0.6671 1.0393 0.4808 0.121 Uiso 1 1 calc R U . . .
C73 C 0.6805(6) 0.9388(7) 0.3931(5) 0.065(3) Uani 1 1 d . . . . .
H73A H 0.6661 0.9173 0.3540 0.098 Uiso 1 1 calc R U . . .
H73B H 0.6430 0.9244 0.4241 0.098 Uiso 1 1 calc R U . . .
H73C H 0.7317 0.9215 0.4049 0.098 Uiso 1 1 calc R U . . .
N1 N 0.7414(3) 0.7960(5) 0.0457(3) 0.0210(15) Uani 1 1 d . . . . .
N2 N 0.6230(3) 0.8924(4) 0.0819(3) 0.0239(17) Uani 1 1 d . . . . .
N3 N 0.7724(4) 0.9462(5) 0.1889(4) 0.037(2) Uani 1 1 d . . . . .
N4 N 0.7370(3) 0.7202(4) -0.0610(3) 0.0259(18) Uani 1 1 d . . . . .
O1 O 0.9220(3) 0.7257(3) -0.0654(2) 0.0249(14) Uani 1 1 d . . . . .
O2 O 0.9155(2) 0.8094(3) 0.0400(2) 0.0253(13) Uani 1 1 d . . . . .
O3 O 0.9487(3) 0.6269(3) 0.0586(3) 0.0242(14) Uani 1 1 d . . . . .
O4 O 0.8540(3) 0.7138(3) 0.1296(2) 0.0275(13) Uani 1 1 d . . . . .
O5 O 0.8470(3) 0.5886(3) -0.0394(2) 0.0299(13) Uani 1 1 d . . . . .
O6 O 0.7532(3) 0.6182(3) 0.0627(3) 0.0272(15) Uani 1 1 d . . . . .
O1W O 0.5680(9) 0.2942(12) 0.0186(10) 0.081(5) Uani 0.4 1 d . U P . .
H1X H 0.5492 0.3070 0.0531 0.121 Uiso 0.4 1 d R U P . .
H1Y H 0.5873 0.2496 0.0210 0.121 Uiso 0.4 1 d R U P . .
O2W O 0.7356(11) 0.1709(11) 0.0589(10) 0.087(6) Uani 0.4 1 d . U P . .
H2X H 0.7703 0.1826 0.0851 0.130 Uiso 0.4 1 d R U P . .
H2Y H 0.7569 0.1658 0.0240 0.130 Uiso 0.4 1 d R U P . .
O3W O 0.6638(6) 0.2031(7) 0.0540(5) 0.018(2) Uani 0.4 1 d . U P . .
H3X H 0.6256 0.2062 0.0787 0.027 Uiso 0.4 1 d R U P . .
H3Y H 0.7066 0.2025 0.0739 0.027 Uiso 0.4 1 d R U P . .
O4W O 0.6534(11) 0.2612(10) 0.0277(8) 0.066(5) Uani 0.4 1 d . U P . .
H4X H 0.6045 0.2632 0.0210 0.099 Uiso 0.4 1 d R U P . .
H4Y H 0.6660 0.2955 0.0533 0.099 Uiso 0.4 1 d R U P . .
O5W O 0.7032(7) 0.2960(8) 0.0051(5) 0.026(3) Uani 0.4 1 d . U P . .
H5X H 0.7431 0.3229 -0.0034 0.039 Uiso 0.4 1 d R U P . .
H5Y H 0.6635 0.3249 0.0092 0.039 Uiso 0.4 1 d R U P . .
Tb1 Tb 0.84704(2) 0.69849(2) 0.02055(2) 0.02097(10) 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 O1 1.276(8) . ?
C1 C8 1.399(11) . ?
C1 C2 1.493(11) . ?
C2 C7 1.369(11) . ?
C2 C3 1.398(10) . ?
C3 C4 1.389(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.371(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(12) . ?
C5 H5 0.9300 . ?
C6 C7 1.383(12) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.409(11) . ?
C8 H8 0.9300 . ?
C9 O2 1.273(8) . ?
C9 C10 1.477(11) . ?
C10 C15 1.367(12) . ?
C10 C11 1.381(11) . ?
C11 C12 1.371(14) . ?
C11 H11 0.9300 . ?
C12 C13 1.394(14) . ?
C12 H12 0.9300 . ?
C13 C14 1.372(12) . ?
C13 H13 0.9300 . ?
C14 C15 1.406(12) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 O3 1.294(9) . ?
C16 C23 1.396(11) . ?
C16 C17 1.519(12) . ?
C17 C22 1.377(13) . ?
C17 C18 1.379(12) . ?
C18 C19 1.391(13) . ?
C18 H18 0.9300 . ?
C19 C20 1.362(15) . ?
C19 H19 0.9300 . ?
C20 C21 1.400(14) . ?
C20 H20 0.9300 . ?
C21 C22 1.381(13) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.412(11) . ?
C23 H23 0.9300 . ?
C24 O4 1.257(8) . ?
C24 C25 1.487(10) . ?
C25 C26 1.397(11) . ?
C25 C30 1.397(11) . ?
C26 C27 1.373(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.387(13) . ?
C27 H27 0.9300 . ?
C28 C29 1.392(13) . ?
C28 H28 0.9300 . ?
C29 C30 1.366(11) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 O5 1.251(7) . ?
C31 C38 1.428(12) . ?
C31 C32 1.494(11) . ?
C32 C37 1.372(12) . ?
C32 C33 1.381(12) . ?
C33 C34 1.386(13) . ?
C33 H33 0.9300 . ?
C34 C35 1.357(14) . ?
C34 H34 0.9300 . ?
C35 C36 1.361(14) . ?
C35 H35 0.9300 . ?
C36 C37 1.383(13) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.376(11) . ?
C38 H38 0.9300 . ?
C39 O6 1.287(9) . ?
C39 C40 1.461(12) . ?
C40 C41 1.355(13) . ?
C40 C45 1.399(13) . ?
C41 C42 1.423(15) . ?
C41 H41 0.9300 . ?
C42 C43 1.361(15) . ?
C42 H42 0.9300 . ?
C43 C44 1.372(14) . ?
C43 H43 0.9300 . ?
C44 C45 1.393(12) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 N1 1.342(8) . ?
C46 C47 1.378(10) . ?
C46 C50 1.470(10) . ?
C47 N2 1.344(10) . ?
C47 H47 0.9300 . ?
C48 N2 1.346(9) . ?
C48 C49 1.375(11) . ?
C48 C62 1.485(12) . ?
C49 N1 1.304(10) . ?
C49 H49 0.9300 . ?
C50 N4 1.349(9) . ?
C50 C51 1.392(10) . ?
C51 C52 1.390(11) . ?
C51 H51 0.9300 . ?
C52 C53 1.390(12) . ?
C52 C58 1.509(11) . ?
C53 C54 1.379(10) . ?
C53 C55 1.505(12) . ?
C54 N4 1.351(10) . ?
C54 H54 0.9300 . ?
C55 C56 1.517(13) . ?
C55 C59 1.567(14) . ?
C55 H55 0.9800 . ?
C56 C57 1.492(15) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C59 1.530(14) . ?
C57 C58 1.538(13) . ?
C57 H57 0.9800 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C61 1.500(16) . ?
C59 C60 1.524(12) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 N3 1.323(10) . ?
C62 C63 1.355(11) . ?
C63 C64 1.390(12) . ?
C63 H63 0.9300 . ?
C64 C65 1.409(13) . ?
C64 C67 1.508(13) . ?
C65 C66 1.379(13) . ?
C65 C70 1.505(14) . ?
C66 N3 1.351(12) . ?
C66 H66 0.9300 . ?
C67 C68 1.530(13) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 C71 1.495(15) . ?
C68 C69 1.506(16) . ?
C68 H68 0.9800 . ?
C69 C70 1.571(15) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 C71 1.537(15) . ?
C70 H70 0.9800 . ?
C71 C72 1.518(14) . ?
C71 C73 1.537(15) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
N1 Tb1 2.570(7) . ?
N4 Tb1 2.600(6) . ?
O1 Tb1 2.303(5) . ?
O2 Tb1 2.347(6) . ?
O3 Tb1 2.309(5) . ?
O4 Tb1 2.369(5) . ?
O5 Tb1 2.361(5) . ?
O6 Tb1 2.336(5) . ?
O1W H1X 0.8411 . ?
O1W H1Y 0.8690 . ?
O1W H4X 0.8368 . ?
O2W H2X 0.8444 . ?
O2W H2Y 0.8395 . ?
O2W H3Y 0.8193 . ?
O3W H3X 0.8435 . ?
O3W H3Y 0.8449 . ?
O4W H1Y 1.1547 . ?
O4W H4X 0.8475 . ?
O4W H4Y 0.8557 . ?
O4W H5Y 1.2246 . ?
O5W H4Y 1.2167 . ?
O5W H5X 0.8550 . ?
O5W H5Y 0.8566 . ?

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 C1 C8 124.4(7) . . ?
O1 C1 C2 115.8(7) . . ?
C8 C1 C2 119.7(7) . . ?
C7 C2 C3 118.3(8) . . ?
C7 C2 C1 119.3(7) . . ?
C3 C2 C1 122.4(8) . . ?
C4 C3 C2 120.4(8) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 120.7(8) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 118.8(9) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C5 C6 C7 120.7(9) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C2 C7 C6 121.0(8) . . ?
C2 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C1 C8 C9 123.9(7) . . ?
C1 C8 H8 118.1 . . ?
C9 C8 H8 118.1 . . ?
O2 C9 C8 122.7(7) . . ?
O2 C9 C10 117.7(7) . . ?
C8 C9 C10 119.5(7) . . ?
C15 C10 C11 118.7(8) . . ?
C15 C10 C9 118.8(7) . . ?
C11 C10 C9 122.5(8) . . ?
C12 C11 C10 120.2(9) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 121.7(9) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C14 C13 C12 118.0(10) . . ?
C14 C13 H13 121.0 . . ?
C12 C13 H13 121.0 . . ?
C13 C14 C15 120.0(10) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C10 C15 C14 121.2(8) . . ?
C10 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
O3 C16 C23 124.5(8) . . ?
O3 C16 C17 115.0(7) . . ?
C23 C16 C17 120.3(8) . . ?
C22 C17 C18 120.8(9) . . ?
C22 C17 C16 117.6(9) . . ?
C18 C17 C16 121.6(9) . . ?
C17 C18 C19 119.6(10) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 119.7(10) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 121.1(10) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C22 C21 C20 118.9(10) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C17 C22 C21 120.0(10) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C16 C23 C24 122.7(8) . . ?
C16 C23 H23 118.6 . . ?
C24 C23 H23 118.6 . . ?
O4 C24 C23 123.8(7) . . ?
O4 C24 C25 117.4(6) . . ?
C23 C24 C25 118.8(7) . . ?
C26 C25 C30 118.1(7) . . ?
C26 C25 C24 122.7(8) . . ?
C30 C25 C24 119.0(7) . . ?
C27 C26 C25 120.7(9) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 120.0(10) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C29 120.1(9) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 119.4(9) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C25 121.6(9) . . ?
C29 C30 H30 119.2 . . ?
C25 C30 H30 119.2 . . ?
O5 C31 C38 123.1(7) . . ?
O5 C31 C32 116.8(7) . . ?
C38 C31 C32 120.1(7) . . ?
C37 C32 C33 117.9(9) . . ?
C37 C32 C31 118.4(8) . . ?
C33 C32 C31 123.6(8) . . ?
C32 C33 C34 121.9(9) . . ?
C32 C33 H33 119.0 . . ?
C34 C33 H33 119.0 . . ?
C35 C34 C33 118.7(10) . . ?
C35 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
C36 C35 C34 120.6(10) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C37 120.6(11) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C32 C37 C36 120.2(10) . . ?
C32 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C39 C38 C31 125.2(8) . . ?
C39 C38 H38 117.4 . . ?
C31 C38 H38 117.4 . . ?
O6 C39 C38 124.4(7) . . ?
O6 C39 C40 117.3(7) . . ?
C38 C39 C40 118.1(8) . . ?
C41 C40 C45 117.5(9) . . ?
C41 C40 C39 122.9(10) . . ?
C45 C40 C39 119.6(8) . . ?
C40 C41 C42 118.8(11) . . ?
C40 C41 H41 120.6 . . ?
C42 C41 H41 120.6 . . ?
C43 C42 C41 123.2(10) . . ?
C43 C42 H42 118.4 . . ?
C41 C42 H42 118.4 . . ?
C42 C43 C44 118.2(10) . . ?
C42 C43 H43 120.9 . . ?
C44 C43 H43 120.9 . . ?
C43 C44 C45 118.8(10) . . ?
C43 C44 H44 120.6 . . ?
C45 C44 H44 120.6 . . ?
C44 C45 C40 123.3(9) . . ?
C44 C45 H45 118.3 . . ?
C40 C45 H45 118.3 . . ?
N1 C46 C47 119.4(7) . . ?
N1 C46 C50 117.3(6) . . ?
C47 C46 C50 123.2(6) . . ?
N2 C47 C46 123.1(7) . . ?
N2 C47 H47 118.4 . . ?
C46 C47 H47 118.4 . . ?
N2 C48 C49 120.3(8) . . ?
N2 C48 C62 117.8(7) . . ?
C49 C48 C62 121.9(7) . . ?
N1 C49 C48 123.4(7) . . ?
N1 C49 H49 118.3 . . ?
C48 C49 H49 118.3 . . ?
N4 C50 C51 121.2(7) . . ?
N4 C50 C46 115.8(6) . . ?
C51 C50 C46 123.0(7) . . ?
C52 C51 C50 119.6(8) . . ?
C52 C51 H51 120.2 . . ?
C50 C51 H51 120.2 . . ?
C53 C52 C51 118.7(8) . . ?
C53 C52 C58 118.1(8) . . ?
C51 C52 C58 123.2(8) . . ?
C54 C53 C52 118.9(8) . . ?
C54 C53 C55 124.6(8) . . ?
C52 C53 C55 116.4(7) . . ?
N4 C54 C53 122.5(8) . . ?
N4 C54 H54 118.8 . . ?
C53 C54 H54 118.8 . . ?
C53 C55 C56 107.5(7) . . ?
C53 C55 C59 109.5(9) . . ?
C56 C55 C59 86.1(8) . . ?
C53 C55 H55 116.6 . . ?
C56 C55 H55 116.6 . . ?
C59 C55 H55 116.6 . . ?
C57 C56 C55 87.6(8) . . ?
C57 C56 H56A 114.1 . . ?
C55 C56 H56A 114.1 . . ?
C57 C56 H56B 114.1 . . ?
C55 C56 H56B 114.1 . . ?
H56A C56 H56B 111.2 . . ?
C56 C57 C59 88.4(8) . . ?
C56 C57 C58 108.5(8) . . ?
C59 C57 C58 111.8(8) . . ?
C56 C57 H57 115.1 . . ?
C59 C57 H57 115.1 . . ?
C58 C57 H57 115.1 . . ?
C52 C58 C57 110.3(7) . . ?
C52 C58 H58A 109.6 . . ?
C57 C58 H58A 109.6 . . ?
C52 C58 H58B 109.6 . . ?
C57 C58 H58B 109.6 . . ?
H58A C58 H58B 108.1 . . ?
C61 C59 C60 109.9(10) . . ?
C61 C59 C57 119.8(10) . . ?
C60 C59 C57 110.4(9) . . ?
C61 C59 C55 117.9(8) . . ?
C60 C59 C55 112.1(10) . . ?
C57 C59 C55 84.5(8) . . ?
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 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N3 C62 C63 121.6(8) . . ?
N3 C62 C48 116.5(7) . . ?
C63 C62 C48 121.6(7) . . ?
C62 C63 C64 121.0(9) . . ?
C62 C63 H63 119.5 . . ?
C64 C63 H63 119.5 . . ?
C63 C64 C65 117.5(9) . . ?
C63 C64 C67 125.3(9) . . ?
C65 C64 C67 117.2(9) . . ?
C66 C65 C64 117.8(9) . . ?
C66 C65 C70 125.1(9) . . ?
C64 C65 C70 117.1(9) . . ?
N3 C66 C65 122.6(9) . . ?
N3 C66 H66 118.7 . . ?
C65 C66 H66 118.7 . . ?
C64 C67 C68 111.0(8) . . ?
C64 C67 H67A 109.4 . . ?
C68 C67 H67A 109.4 . . ?
C64 C67 H67B 109.4 . . ?
C68 C67 H67B 109.4 . . ?
H67A C67 H67B 108.0 . . ?
C71 C68 C69 88.0(8) . . ?
C71 C68 C67 112.1(9) . . ?
C69 C68 C67 108.8(10) . . ?
C71 C68 H68 115.0 . . ?
C69 C68 H68 115.0 . . ?
C67 C68 H68 115.0 . . ?
C68 C69 C70 86.2(9) . . ?
C68 C69 H69A 114.3 . . ?
C70 C69 H69A 114.3 . . ?
C68 C69 H69B 114.3 . . ?
C70 C69 H69B 114.3 . . ?
H69A C69 H69B 111.4 . . ?
C65 C70 C71 110.0(9) . . ?
C65 C70 C69 106.1(9) . . ?
C71 C70 C69 84.2(8) . . ?
C65 C70 H70 117.2 . . ?
C71 C70 H70 117.2 . . ?
C69 C70 H70 117.2 . . ?
C68 C71 C72 114.1(10) . . ?
C68 C71 C73 118.3(9) . . ?
C72 C71 C73 107.8(11) . . ?
C68 C71 C70 87.8(9) . . ?
C72 C71 C70 110.7(9) . . ?
C73 C71 C70 117.0(9) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C49 N1 C46 117.9(7) . . ?
C49 N1 Tb1 120.4(5) . . ?
C46 N1 Tb1 121.6(6) . . ?
C47 N2 C48 116.0(7) . . ?
C62 N3 C66 119.3(8) . . ?
C54 N4 C50 118.9(7) . . ?
C54 N4 Tb1 119.7(5) . . ?
C50 N4 Tb1 121.0(5) . . ?
C1 O1 Tb1 137.3(4) . . ?
C9 O2 Tb1 137.7(4) . . ?
C16 O3 Tb1 132.1(4) . . ?
C24 O4 Tb1 132.9(4) . . ?
C31 O5 Tb1 131.7(4) . . ?
C39 O6 Tb1 131.7(3) . . ?
H1X O1W H1Y 110.1 . . ?
H1X O1W H4X 114.2 . . ?
H1Y O1W H4X 25.7 . . ?
H2X O2W H2Y 108.9 . . ?
H2X O2W H3Y 89.2 . . ?
H2Y O2W H3Y 133.7 . . ?
H3X O3W H3Y 110.1 . . ?
H1Y O4W H4X 13.1 . . ?
H1Y O4W H4Y 117.0 . . ?
H4X O4W H4Y 109.0 . . ?
H1Y O4W H5Y 105.4 . . ?
H4X O4W H5Y 92.5 . . ?
H4Y O4W H5Y 60.0 . . ?
H4Y O5W H5X 127.1 . . ?
H4Y O5W H5Y 60.4 . . ?
H5X O5W H5Y 107.9 . . ?
O1 Tb1 O3 89.32(19) . . ?
O1 Tb1 O6 145.4(2) . . ?
O3 Tb1 O6 91.76(17) . . ?
O1 Tb1 O2 71.79(17) . . ?
O3 Tb1 O2 92.1(2) . . ?
O6 Tb1 O2 142.65(18) . . ?
O1 Tb1 O5 74.81(18) . . ?
O3 Tb1 O5 74.22(19) . . ?
O6 Tb1 O5 72.27(19) . . ?
O2 Tb1 O5 143.97(17) . . ?
O1 Tb1 O4 138.22(18) . . ?
O3 Tb1 O4 71.03(18) . . ?
O6 Tb1 O4 73.76(19) . . ?
O2 Tb1 O4 72.53(17) . . ?
O5 Tb1 O4 129.79(17) . . ?
O1 Tb1 N1 114.39(19) . . ?
O3 Tb1 N1 146.18(19) . . ?
O6 Tb1 N1 81.98(19) . . ?
O2 Tb1 N1 74.39(19) . . ?
O5 Tb1 N1 133.3(2) . . ?
O4 Tb1 N1 75.33(18) . . ?
O1 Tb1 N4 79.88(19) . . ?
O3 Tb1 N4 149.9(2) . . ?
O6 Tb1 N4 82.08(19) . . ?
O2 Tb1 N4 110.57(19) . . ?
O5 Tb1 N4 75.8(2) . . ?
O4 Tb1 N4 133.57(18) . . ?
N1 Tb1 N4 62.28(19) . . ?

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
O1 C1 C2 C7 17.3(11) . . . . ?
C8 C1 C2 C7 -159.1(8) . . . . ?
O1 C1 C2 C3 -162.1(7) . . . . ?
C8 C1 C2 C3 21.4(11) . . . . ?
C7 C2 C3 C4 -2.2(13) . . . . ?
C1 C2 C3 C4 177.3(8) . . . . ?
C2 C3 C4 C5 1.2(14) . . . . ?
C3 C4 C5 C6 0.6(15) . . . . ?
C4 C5 C6 C7 -1.4(17) . . . . ?
C3 C2 C7 C6 1.4(14) . . . . ?
C1 C2 C7 C6 -178.1(9) . . . . ?
C5 C6 C7 C2 0.4(17) . . . . ?
O1 C1 C8 C9 -1.9(12) . . . . ?
C2 C1 C8 C9 174.2(8) . . . . ?
C1 C8 C9 O2 5.4(12) . . . . ?
C1 C8 C9 C10 -171.2(7) . . . . ?
O2 C9 C10 C15 -20.4(11) . . . . ?
C8 C9 C10 C15 156.3(8) . . . . ?
O2 C9 C10 C11 158.9(8) . . . . ?
C8 C9 C10 C11 -24.4(13) . . . . ?
C15 C10 C11 C12 -2.1(15) . . . . ?
C9 C10 C11 C12 178.6(9) . . . . ?
C10 C11 C12 C13 -2.0(17) . . . . ?
C11 C12 C13 C14 3.2(17) . . . . ?
C12 C13 C14 C15 -0.3(16) . . . . ?
C11 C10 C15 C14 5.0(14) . . . . ?
C9 C10 C15 C14 -175.7(9) . . . . ?
C13 C14 C15 C10 -3.8(15) . . . . ?
O3 C16 C17 C22 -14.9(11) . . . . ?
C23 C16 C17 C22 162.1(8) . . . . ?
O3 C16 C17 C18 168.2(8) . . . . ?
C23 C16 C17 C18 -14.9(12) . . . . ?
C22 C17 C18 C19 -0.5(14) . . . . ?
C16 C17 C18 C19 176.4(8) . . . . ?
C17 C18 C19 C20 0.0(15) . . . . ?
C18 C19 C20 C21 0.3(16) . . . . ?
C19 C20 C21 C22 -0.2(15) . . . . ?
C18 C17 C22 C21 0.6(14) . . . . ?
C16 C17 C22 C21 -176.4(8) . . . . ?
C20 C21 C22 C17 -0.3(14) . . . . ?
O3 C16 C23 C24 -4.3(12) . . . . ?
C17 C16 C23 C24 179.1(7) . . . . ?
C16 C23 C24 O4 6.8(11) . . . . ?
C16 C23 C24 C25 -172.2(7) . . . . ?
O4 C24 C25 C26 149.5(7) . . . . ?
C23 C24 C25 C26 -31.5(11) . . . . ?
O4 C24 C25 C30 -25.1(10) . . . . ?
C23 C24 C25 C30 153.9(7) . . . . ?
C30 C25 C26 C27 3.1(12) . . . . ?
C24 C25 C26 C27 -171.6(8) . . . . ?
C25 C26 C27 C28 -4.5(14) . . . . ?
C26 C27 C28 C29 3.6(15) . . . . ?
C27 C28 C29 C30 -1.4(14) . . . . ?
C28 C29 C30 C25 0.1(12) . . . . ?
C26 C25 C30 C29 -0.9(11) . . . . ?
C24 C25 C30 C29 174.0(7) . . . . ?
O5 C31 C32 C37 12.2(11) . . . . ?
C38 C31 C32 C37 -167.1(8) . . . . ?
O5 C31 C32 C33 -171.5(8) . . . . ?
C38 C31 C32 C33 9.3(12) . . . . ?
C37 C32 C33 C34 1.2(14) . . . . ?
C31 C32 C33 C34 -175.1(9) . . . . ?
C32 C33 C34 C35 -0.8(15) . . . . ?
C33 C34 C35 C36 -0.9(17) . . . . ?
C34 C35 C36 C37 2.1(18) . . . . ?
C33 C32 C37 C36 -0.1(14) . . . . ?
C31 C32 C37 C36 176.5(9) . . . . ?
C35 C36 C37 C32 -1.6(16) . . . . ?
O5 C31 C38 C39 -0.5(12) . . . . ?
C32 C31 C38 C39 178.6(7) . . . . ?
C31 C38 C39 O6 -2.2(13) . . . . ?
C31 C38 C39 C40 -178.5(7) . . . . ?
O6 C39 C40 C41 152.0(9) . . . . ?
C38 C39 C40 C41 -31.4(12) . . . . ?
O6 C39 C40 C45 -27.3(10) . . . . ?
C38 C39 C40 C45 149.3(8) . . . . ?
C45 C40 C41 C42 -2.1(15) . . . . ?
C39 C40 C41 C42 178.6(10) . . . . ?
C40 C41 C42 C43 -0.4(19) . . . . ?
C41 C42 C43 C44 2.0(19) . . . . ?
C42 C43 C44 C45 -0.9(15) . . . . ?
C43 C44 C45 C40 -1.7(14) . . . . ?
C41 C40 C45 C44 3.2(13) . . . . ?
C39 C40 C45 C44 -177.5(8) . . . . ?
N1 C46 C47 N2 1.5(12) . . . . ?
C50 C46 C47 N2 -175.0(7) . . . . ?
N2 C48 C49 N1 1.6(12) . . . . ?
C62 C48 C49 N1 179.6(8) . . . . ?
N1 C46 C50 N4 -1.6(11) . . . . ?
C47 C46 C50 N4 174.9(7) . . . . ?
N1 C46 C50 C51 179.9(8) . . . . ?
C47 C46 C50 C51 -3.6(12) . . . . ?
N4 C50 C51 C52 -1.9(13) . . . . ?
C46 C50 C51 C52 176.5(8) . . . . ?
C50 C51 C52 C53 -1.4(14) . . . . ?
C50 C51 C52 C58 -179.2(8) . . . . ?
C51 C52 C53 C54 3.1(14) . . . . ?
C58 C52 C53 C54 -179.0(9) . . . . ?
C51 C52 C53 C55 179.3(9) . . . . ?
C58 C52 C53 C55 -2.8(14) . . . . ?
C52 C53 C54 N4 -1.7(14) . . . . ?
C55 C53 C54 N4 -177.5(9) . . . . ?
C54 C53 C55 C56 132.4(10) . . . . ?
C52 C53 C55 C56 -43.5(13) . . . . ?
C54 C53 C55 C59 -135.5(10) . . . . ?
C52 C53 C55 C59 48.5(11) . . . . ?
C53 C55 C56 C57 81.9(9) . . . . ?
C59 C55 C56 C57 -27.3(7) . . . . ?
C55 C56 C57 C59 28.0(7) . . . . ?
C55 C56 C57 C58 -84.5(8) . . . . ?
C53 C52 C58 C57 1.9(13) . . . . ?
C51 C52 C58 C57 179.7(9) . . . . ?
C56 C57 C58 C52 46.7(11) . . . . ?
C59 C57 C58 C52 -49.2(12) . . . . ?
C56 C57 C59 C61 -146.3(9) . . . . ?
C58 C57 C59 C61 -37.0(12) . . . . ?
C56 C57 C59 C60 84.4(11) . . . . ?
C58 C57 C59 C60 -166.3(10) . . . . ?
C56 C57 C59 C55 -27.1(7) . . . . ?
C58 C57 C59 C55 82.2(10) . . . . ?
C53 C55 C59 C61 40.5(11) . . . . ?
C56 C55 C59 C61 147.7(9) . . . . ?
C53 C55 C59 C60 169.6(9) . . . . ?
C56 C55 C59 C60 -83.2(10) . . . . ?
C53 C55 C59 C57 -80.5(8) . . . . ?
C56 C55 C59 C57 26.7(7) . . . . ?
N2 C48 C62 N3 -158.1(8) . . . . ?
C49 C48 C62 N3 23.8(12) . . . . ?
N2 C48 C62 C63 28.2(13) . . . . ?
C49 C48 C62 C63 -149.9(9) . . . . ?
N3 C62 C63 C64 3.0(16) . . . . ?
C48 C62 C63 C64 176.4(9) . . . . ?
C62 C63 C64 C65 1.8(16) . . . . ?
C62 C63 C64 C67 -176.6(11) . . . . ?
C63 C64 C65 C66 -3.6(15) . . . . ?
C67 C64 C65 C66 175.0(11) . . . . ?
C63 C64 C65 C70 179.2(10) . . . . ?
C67 C64 C65 C70 -2.2(15) . . . . ?
C64 C65 C66 N3 0.9(15) . . . . ?
C70 C65 C66 N3 177.9(12) . . . . ?
C63 C64 C67 C68 -179.0(11) . . . . ?
C65 C64 C67 C68 2.6(15) . . . . ?
C64 C67 C68 C71 -48.6(14) . . . . ?
C64 C67 C68 C69 47.1(13) . . . . ?
C71 C68 C69 C70 27.7(8) . . . . ?
C67 C68 C69 C70 -85.0(10) . . . . ?
C66 C65 C70 C71 -131.8(11) . . . . ?
C64 C65 C70 C71 45.1(14) . . . . ?
C66 C65 C70 C69 138.6(11) . . . . ?
C64 C65 C70 C69 -44.5(14) . . . . ?
C68 C69 C70 C65 82.2(10) . . . . ?
C68 C69 C70 C71 -27.0(8) . . . . ?
C69 C68 C71 C72 83.5(11) . . . . ?
C67 C68 C71 C72 -167.0(10) . . . . ?
C69 C68 C71 C73 -148.0(10) . . . . ?
C67 C68 C71 C73 -38.5(14) . . . . ?
C69 C68 C71 C70 -28.3(8) . . . . ?
C67 C68 C71 C70 81.2(11) . . . . ?
C65 C70 C71 C68 -77.9(10) . . . . ?
C69 C70 C71 C68 27.2(8) . . . . ?
C65 C70 C71 C72 167.1(10) . . . . ?
C69 C70 C71 C72 -87.9(10) . . . . ?
C65 C70 C71 C73 43.0(13) . . . . ?
C69 C70 C71 C73 148.1(10) . . . . ?
C48 C49 N1 C46 0.6(12) . . . . ?
C48 C49 N1 Tb1 -174.7(6) . . . . ?
C47 C46 N1 C49 -2.0(12) . . . . ?
C50 C46 N1 C49 174.6(7) . . . . ?
C47 C46 N1 Tb1 173.2(5) . . . . ?
C50 C46 N1 Tb1 -10.2(9) . . . . ?
C46 C47 N2 C48 0.7(11) . . . . ?
C49 C48 N2 C47 -2.1(11) . . . . ?
C62 C48 N2 C47 179.8(7) . . . . ?
C63 C62 N3 C66 -5.8(14) . . . . ?
C48 C62 N3 C66 -179.4(8) . . . . ?
C65 C66 N3 C62 3.8(15) . . . . ?
C53 C54 N4 C50 -1.6(13) . . . . ?
C53 C54 N4 Tb1 170.9(7) . . . . ?
C51 C50 N4 C54 3.4(12) . . . . ?
C46 C50 N4 C54 -175.1(7) . . . . ?
C51 C50 N4 Tb1 -169.0(6) . . . . ?
C46 C50 N4 Tb1 12.5(9) . . . . ?
C8 C1 O1 Tb1 -13.9(10) . . . . ?
C2 C1 O1 Tb1 169.8(4) . . . . ?
C8 C9 O2 Tb1 6.1(11) . . . . ?
C10 C9 O2 Tb1 -177.3(4) . . . . ?
C23 C16 O3 Tb1 -28.1(11) . . . . ?
C17 C16 O3 Tb1 148.7(4) . . . . ?
C23 C24 O4 Tb1 22.4(9) . . . . ?
C25 C24 O4 Tb1 -158.7(4) . . . . ?
C38 C31 O5 Tb1 28.8(9) . . . . ?
C32 C31 O5 Tb1 -150.4(4) . . . . ?
C38 C39 O6 Tb1 -23.5(10) . . . . ?
C40 C39 O6 Tb1 152.8(4) . . . . ?

_refine_diff_density_max         1.222
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.094

####################################################################### 
# 
# 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_S-2
_database_code_depnum_ccdc_archive 'CCDC 2465234'
loop_
_audit_author_name
_audit_author_address
'Xi-Li Li'
;zhengzhou University of Light Industry
China
;
_audit_update_record             
;
2025-06-18 deposited with the CCDC.	2025-10-02 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         'C118 H96 N4 O12 Tb2, 4(H2 O)'
_chemical_formula_sum            'C118 H104 N4 O16 Tb2'
_chemical_formula_weight         2151.89

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'
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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   13.8331(12)
_cell_length_b                   20.3348(13)
_cell_length_c                   20.2449(12)
_cell_angle_alpha                90
_cell_angle_beta                 97.612(13)
_cell_angle_gamma                90
_cell_volume                     5644.6(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5719
_cell_measurement_theta_min      2.11
_cell_measurement_theta_max      24.28

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_F_000             2196
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    1.305
_shelx_estimated_absorpt_T_min   0.7
_shelx_estimated_absorpt_T_max   0.8
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_T_max  0.722
_exptl_absorpt_process_details   'SADABS, Bruker-2018'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24331
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.136
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_full        25.100
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_point_group_measured_fraction_full 0.889
_reflns_number_total             20125
_reflns_number_gt                15205
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.733
_reflns_Friedel_fraction_max     0.777
_reflns_Friedel_fraction_full    0.777

_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       'APEX2 (Bruker, 2013)'
_computing_cell_refinement       APEX2
_computing_data_reduction        APEX2
_computing_structure_solution    'SHELXS (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0635P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5455 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.008(7)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         20125
_refine_ls_number_parameters     1319
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1057
_refine_ls_wR_factor_gt          0.1033
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7846(6) 0.4936(4) 0.5045(5) 0.037(2) Uani 1 1 d . . . . .
H1 H 0.7558 0.4992 0.5431 0.045 Uiso 1 1 calc R U . . .
C2 C 0.8046(6) 0.5474(4) 0.4672(4) 0.0361(19) Uani 1 1 d . . . . .
H2 H 0.7899 0.5893 0.4813 0.043 Uiso 1 1 calc R U . . .
C3 C 0.8466(7) 0.5403(5) 0.4086(5) 0.047(2) Uani 1 1 d . . . . .
H3 H 0.8595 0.5768 0.3836 0.056 Uiso 1 1 calc R U . . .
C4 C 0.8686(6) 0.4772(5) 0.3884(4) 0.035(2) Uani 1 1 d . . . . .
H4 H 0.8969 0.4713 0.3496 0.043 Uiso 1 1 calc R U . . .
C5 C 0.8482(6) 0.4231(5) 0.4264(4) 0.0350(19) Uani 1 1 d . . . . .
H5 H 0.8624 0.3810 0.4125 0.042 Uiso 1 1 calc R U . . .
C6 C 0.8075(7) 0.4310(4) 0.4841(4) 0.039(2) Uani 1 1 d . . . . .
C7 C 0.8013(7) 0.3799(4) 0.5355(4) 0.042(2) Uani 1 1 d . . . . .
C8 C 0.8192(7) 0.3134(5) 0.5144(4) 0.038(2) Uani 1 1 d . . . . .
H8 H 0.8326 0.3039 0.4716 0.046 Uiso 1 1 calc R U . . .
C9 C 0.8150(6) 0.2627(4) 0.5642(4) 0.0291(17) Uani 1 1 d . . . . .
C10 C 0.8332(7) 0.1967(4) 0.5388(4) 0.0347(19) Uani 1 1 d . . . . .
C11 C 0.8653(6) 0.1797(4) 0.4772(4) 0.038(2) Uani 1 1 d . . . . .
H11 H 0.8797 0.2122 0.4477 0.045 Uiso 1 1 calc R U . . .
C12 C 0.8751(6) 0.1124(4) 0.4616(4) 0.0333(18) Uani 1 1 d . . . . .
H12 H 0.9009 0.0992 0.4236 0.040 Uiso 1 1 calc R U . . .
C13 C 0.8448(7) 0.0676(5) 0.5051(5) 0.042(2) Uani 1 1 d . . . . .
H13 H 0.8427 0.0234 0.4930 0.050 Uiso 1 1 calc R U . . .
C14 C 0.8179(6) 0.0842(4) 0.5646(5) 0.0359(19) Uani 1 1 d . . . . .
H14 H 0.8021 0.0513 0.5932 0.043 Uiso 1 1 calc R U . . .
C15 C 0.8134(6) 0.1489(4) 0.5839(4) 0.0357(19) Uani 1 1 d . . . . .
H15 H 0.7976 0.1602 0.6257 0.043 Uiso 1 1 calc R U . . .
C16 C 0.6391(6) 0.5874(5) 0.7065(5) 0.042(2) Uani 1 1 d . . . . .
H16 H 0.6850 0.5669 0.7374 0.051 Uiso 1 1 calc R U . . .
C17 C 0.6327(6) 0.6586(5) 0.7058(4) 0.0370(19) Uani 1 1 d . . . . .
H17 H 0.6740 0.6846 0.7350 0.044 Uiso 1 1 calc R U . . .
C18 C 0.5618(6) 0.6854(4) 0.6592(4) 0.0349(19) Uani 1 1 d . . . . .
H18 H 0.5546 0.7309 0.6575 0.042 Uiso 1 1 calc R U . . .
C19 C 0.5004(7) 0.6469(4) 0.6148(4) 0.0369(19) Uani 1 1 d . . . . .
H19 H 0.4537 0.6666 0.5838 0.044 Uiso 1 1 calc R U . . .
C20 C 0.5094(6) 0.5793(4) 0.6170(4) 0.0336(19) Uani 1 1 d . . . . .
H20 H 0.4681 0.5536 0.5875 0.040 Uiso 1 1 calc R U . . .
C21 C 0.5785(6) 0.5494(4) 0.6622(4) 0.0330(18) Uani 1 1 d . . . . .
C22 C 0.5947(6) 0.4756(4) 0.6666(4) 0.0320(18) Uani 1 1 d . . . . .
C23 C 0.5104(7) 0.4372(4) 0.6516(4) 0.0355(19) Uani 1 1 d . . . . .
H23 H 0.4493 0.4550 0.6372 0.043 Uiso 1 1 calc R U . . .
C24 C 0.5278(6) 0.3665(5) 0.6607(4) 0.042(2) Uani 1 1 d . . . . .
C25 C 0.4368(6) 0.3276(5) 0.6604(4) 0.037(2) Uani 1 1 d . . . . .
C26 C 0.3438(6) 0.3474(5) 0.6344(4) 0.042(2) Uani 1 1 d . . . . .
H26 H 0.3362 0.3872 0.6116 0.050 Uiso 1 1 calc R U . . .
C27 C 0.2626(6) 0.3107(4) 0.6410(4) 0.0318(17) Uani 1 1 d . . . . .
H27 H 0.2012 0.3257 0.6230 0.038 Uiso 1 1 calc R U . . .
C28 C 0.2723(6) 0.2504(4) 0.6750(4) 0.0356(19) Uani 1 1 d . . . . .
H28 H 0.2182 0.2250 0.6807 0.043 Uiso 1 1 calc R U . . .
C29 C 0.3665(6) 0.2304(4) 0.6996(5) 0.037(2) Uani 1 1 d . . . . .
H29 H 0.3738 0.1900 0.7212 0.044 Uiso 1 1 calc R U . . .
C30 C 0.4471(7) 0.2651(5) 0.6946(5) 0.043(2) Uani 1 1 d . . . . .
H30 H 0.5081 0.2495 0.7127 0.052 Uiso 1 1 calc R U . . .
C31 C 0.7962(7) 0.4336(4) 0.9237(4) 0.035(2) Uani 1 1 d . . . . .
H31 H 0.7918 0.4565 0.8837 0.043 Uiso 1 1 calc R U . . .
C32 C 0.8156(6) 0.4657(5) 0.9834(4) 0.0331(18) Uani 1 1 d . . . . .
H32 H 0.8207 0.5113 0.9830 0.040 Uiso 1 1 calc R U . . .
C33 C 0.8279(6) 0.4340(4) 1.0441(5) 0.0354(19) Uani 1 1 d . . . . .
H33 H 0.8434 0.4572 1.0837 0.042 Uiso 1 1 calc R U . . .
C34 C 0.8161(6) 0.3655(5) 1.0439(4) 0.0387(19) Uani 1 1 d . . . . .
H34 H 0.8221 0.3429 1.0842 0.046 Uiso 1 1 calc R U . . .
C35 C 0.7958(7) 0.3307(4) 0.9847(4) 0.0354(19) Uani 1 1 d . . . . .
H35 H 0.7906 0.2851 0.9850 0.042 Uiso 1 1 calc R U . . .
C36 C 0.7833(6) 0.3660(5) 0.9243(4) 0.041(2) Uani 1 1 d . . . . .
C37 C 0.7621(6) 0.3332(4) 0.8562(4) 0.0316(17) Uani 1 1 d . . . . .
C38 C 0.7485(7) 0.2656(5) 0.8571(5) 0.039(2) Uani 1 1 d . . . . .
H38 H 0.7486 0.2434 0.8973 0.047 Uiso 1 1 calc R U . . .
C39 C 0.7341(6) 0.2305(4) 0.7945(4) 0.0342(19) Uani 1 1 d . . . . .
C40 C 0.7225(6) 0.1594(5) 0.7920(4) 0.0353(18) Uani 1 1 d . . . . .
C41 C 0.7493(7) 0.1196(5) 0.8500(5) 0.044(2) Uani 1 1 d . . . . .
H41 H 0.7732 0.1389 0.8905 0.053 Uiso 1 1 calc R U . . .
C42 C 0.7390(7) 0.0519(5) 0.8449(5) 0.045(2) Uani 1 1 d . . . . .
H42 H 0.7555 0.0265 0.8830 0.054 Uiso 1 1 calc R U . . .
C43 C 0.7049(6) 0.0202(5) 0.7853(4) 0.0354(19) Uani 1 1 d . . . . .
H43 H 0.7001 -0.0254 0.7834 0.043 Uiso 1 1 calc R U . . .
C44 C 0.6786(5) 0.0578(4) 0.7294(4) 0.0311(17) Uani 1 1 d . . . . .
H44 H 0.6539 0.0375 0.6895 0.037 Uiso 1 1 calc R U . . .
C45 C 0.6884(7) 0.1254(4) 0.7317(5) 0.041(2) Uani 1 1 d . . . . .
H45 H 0.6723 0.1495 0.6927 0.049 Uiso 1 1 calc R U . . .
C46 C 1.3201(6) 0.8059(4) 0.6838(4) 0.0321(18) Uani 1 1 d . . . . .
H46 H 1.2565 0.7971 0.6648 0.039 Uiso 1 1 calc R U . . .
C47 C 1.3656(6) 0.8617(5) 0.6649(4) 0.0353(18) Uani 1 1 d . . . . .
H47 H 1.3340 0.8889 0.6320 0.042 Uiso 1 1 calc R U . . .
C48 C 1.4588(7) 0.8772(5) 0.6951(4) 0.041(2) Uani 1 1 d . . . . .
H48 H 1.4893 0.9155 0.6835 0.049 Uiso 1 1 calc R U . . .
C49 C 1.5059(7) 0.8352(4) 0.7428(4) 0.0384(19) Uani 1 1 d . . . . .
H49 H 1.5686 0.8454 0.7628 0.046 Uiso 1 1 calc R U . . .
C50 C 1.4614(6) 0.7784(4) 0.7611(4) 0.0361(19) Uani 1 1 d . . . . .
H50 H 1.4936 0.7508 0.7934 0.043 Uiso 1 1 calc R U . . .
C51 C 1.3668(6) 0.7627(5) 0.7304(5) 0.037(2) Uani 1 1 d . . . . .
C52 C 1.3154(7) 0.7005(4) 0.7503(4) 0.0375(19) Uani 1 1 d . . . . .
C53 C 1.3745(6) 0.6455(4) 0.7704(4) 0.0305(18) Uani 1 1 d . . . . .
H53 H 1.4419 0.6465 0.7714 0.037 Uiso 1 1 calc R U . . .
C54 C 1.3252(6) 0.5890(4) 0.7887(5) 0.039(2) Uani 1 1 d . . . . .
C55 C 1.3836(6) 0.5264(4) 0.8019(4) 0.0339(18) Uani 1 1 d . . . . .
C56 C 1.4835(6) 0.5279(4) 0.8148(4) 0.0318(18) Uani 1 1 d . U . . .
H56 H 1.5165 0.5677 0.8152 0.038 Uiso 1 1 calc R U . . .
C57 C 1.5339(6) 0.4710(4) 0.8268(4) 0.0308(18) Uani 1 1 d . . . . .
H57 H 1.6016 0.4718 0.8363 0.037 Uiso 1 1 calc R U . . .
C58 C 1.4834(6) 0.4110(4) 0.8250(4) 0.0351(19) Uani 1 1 d . . . . .
H58 H 1.5176 0.3717 0.8317 0.042 Uiso 1 1 calc R U . . .
C59 C 1.3844(6) 0.4106(4) 0.8133(4) 0.0305(17) Uani 1 1 d . . . . .
H59 H 1.3509 0.3710 0.8139 0.037 Uiso 1 1 calc R U . . .
C60 C 1.3323(7) 0.4693(4) 0.8003(4) 0.0353(18) Uani 1 1 d . . . . .
H60 H 1.2647 0.4692 0.7909 0.042 Uiso 1 1 calc R U . . .
C61 C 1.3932(7) 0.7712(5) 0.9346(5) 0.040(2) Uani 1 1 d . . . . .
H61 H 1.3512 0.7843 0.8972 0.048 Uiso 1 1 calc R U . . .
C62 C 1.4726(7) 0.8111(4) 0.9599(5) 0.041(2) Uani 1 1 d . . . . .
H62 H 1.4829 0.8513 0.9401 0.050 Uiso 1 1 calc R U . . .
C63 C 1.5351(6) 0.7897(4) 1.0147(4) 0.0322(18) Uani 1 1 d . . . . .
H63 H 1.5871 0.8165 1.0317 0.039 Uiso 1 1 calc R U . . .
C64 C 1.5228(7) 0.7285(5) 1.0457(4) 0.038(2) Uani 1 1 d . . . . .
H64 H 1.5672 0.7137 1.0811 0.045 Uiso 1 1 calc R U . . .
C65 C 1.4403(6) 0.6909(4) 1.0208(4) 0.0349(18) Uani 1 1 d . . . . .
H65 H 1.4275 0.6516 1.0415 0.042 Uiso 1 1 calc R U . . .
C66 C 1.3783(7) 0.7121(4) 0.9659(4) 0.0370(19) Uani 1 1 d . . . . .
C67 C 1.2884(6) 0.6742(4) 0.9396(4) 0.0352(19) Uani 1 1 d . . . . .
C68 C 1.2836(7) 0.6070(4) 0.9619(4) 0.0335(18) Uani 1 1 d . . . . .
H68 H 1.3362 0.5881 0.9886 0.040 Uiso 1 1 calc R U . . .
C69 C 1.1958(7) 0.5699(4) 0.9421(5) 0.038(2) Uani 1 1 d . . . . .
C70 C 1.1854(6) 0.5019(4) 0.9679(4) 0.0309(17) Uani 1 1 d . . . . .
C71 C 1.2624(7) 0.4600(4) 0.9870(4) 0.0364(19) Uani 1 1 d . . . . .
H71 H 1.3262 0.4749 0.9883 0.044 Uiso 1 1 calc R U . . .
C72 C 1.2443(6) 0.3954(4) 1.0043(4) 0.0363(19) Uani 1 1 d . . . . .
H72 H 1.2959 0.3665 1.0156 0.044 Uiso 1 1 calc R U . . .
C73 C 1.1494(7) 0.3746(4) 1.0047(4) 0.040(2) Uani 1 1 d . . . . .
H73 H 1.1365 0.3315 1.0160 0.047 Uiso 1 1 calc R U . . .
C74 C 1.0738(6) 0.4182(4) 0.9881(4) 0.0302(17) Uani 1 1 d . . . . .
H74 H 1.0101 0.4044 0.9896 0.036 Uiso 1 1 calc R U . . .
C75 C 1.0906(6) 0.4819(4) 0.9693(4) 0.0322(18) Uani 1 1 d . . . . .
H75 H 1.0389 0.5108 0.9577 0.039 Uiso 1 1 calc R U . . .
C76 C 1.1215(7) 0.8937(5) 0.7926(4) 0.043(2) Uani 1 1 d . . . . .
H76 H 1.1656 0.8602 0.7873 0.052 Uiso 1 1 calc R U . . .
C77 C 1.1484(7) 0.9596(4) 0.7819(4) 0.0350(18) Uani 1 1 d . . . . .
H77 H 1.2107 0.9704 0.7730 0.042 Uiso 1 1 calc R U . . .
C78 C 1.0759(7) 1.0083(4) 0.7852(4) 0.039(2) Uani 1 1 d . . . . .
H78 H 1.0878 1.0518 0.7744 0.047 Uiso 1 1 calc R U . . .
C79 C 0.9870(6) 0.9906(4) 0.8048(4) 0.0344(19) Uani 1 1 d . . . . .
H79 H 0.9418 1.0233 0.8105 0.041 Uiso 1 1 calc R U . . .
C80 C 0.9645(6) 0.9274(4) 0.8158(4) 0.0330(18) Uani 1 1 d . . . . .
H80 H 0.9032 0.9172 0.8269 0.040 Uiso 1 1 calc R U . . .
C81 C 1.0312(6) 0.8775(4) 0.8107(4) 0.0361(19) Uani 1 1 d . . . . .
C82 C 1.0085(6) 0.8068(4) 0.8189(4) 0.0333(18) Uani 1 1 d . . . . .
C83 C 0.9203(6) 0.7880(4) 0.8439(4) 0.0334(18) Uani 1 1 d . . . . .
H83 H 0.8787 0.8188 0.8591 0.040 Uiso 1 1 calc R U . . .
C84 C 0.9012(6) 0.7220(4) 0.8440(4) 0.0327(18) Uani 1 1 d . . . . .
C85 C 0.8038(6) 0.7027(4) 0.8625(4) 0.0351(19) Uani 1 1 d . . . . .
C86 C 0.7300(6) 0.7476(5) 0.8725(4) 0.0359(19) Uani 1 1 d . . . . .
H86 H 0.7392 0.7917 0.8630 0.043 Uiso 1 1 calc R U . . .
C87 C 0.6455(7) 0.7296(5) 0.8954(4) 0.038(2) Uani 1 1 d . . . . .
H87 H 0.5987 0.7606 0.9031 0.045 Uiso 1 1 calc R U . . .
C88 C 0.6323(6) 0.6621(4) 0.9070(4) 0.0326(16) Uani 1 1 d . . . . .
H88 H 0.5747 0.6481 0.9215 0.039 Uiso 1 1 calc R U . . .
C89 C 0.7031(7) 0.6160(5) 0.8973(4) 0.041(2) Uani 1 1 d . . . . .
H89 H 0.6942 0.5716 0.9060 0.049 Uiso 1 1 calc R U . . .
C90 C 0.7878(7) 0.6379(4) 0.8743(4) 0.0344(19) Uani 1 1 d . . . . .
H90 H 0.8351 0.6073 0.8666 0.041 Uiso 1 1 calc R U . . .
C91 C 0.7970(6) 0.9167(4) 0.5740(4) 0.0259(16) Uani 1 1 d . . . . .
H91A H 0.8248 0.9239 0.5336 0.039 Uiso 1 1 calc R U . . .
H91B H 0.8309 0.9429 0.6091 0.039 Uiso 1 1 calc R U . . .
H91C H 0.7293 0.9288 0.5673 0.039 Uiso 1 1 calc R U . . .
C92 C 0.7660(6) 0.8385(4) 0.6609(4) 0.0345(19) Uani 1 1 d . . . . .
H92A H 0.7002 0.8223 0.6534 0.052 Uiso 1 1 calc R U . . .
H92B H 0.7670 0.8805 0.6824 0.052 Uiso 1 1 calc R U . . .
H92C H 0.8060 0.8081 0.6887 0.052 Uiso 1 1 calc R U . . .
C93 C 0.8062(6) 0.8457(4) 0.5927(4) 0.0295(17) Uani 1 1 d . . . . .
C94 C 0.7726(6) 0.8009(4) 0.5362(4) 0.0337(18) Uani 1 1 d . . . . .
H94 H 0.7202 0.8178 0.5033 0.040 Uiso 1 1 calc R U . . .
C95 C 0.8769(7) 0.8049(5) 0.5166(4) 0.038(2) Uani 1 1 d . . . . .
H95A H 0.8870 0.8413 0.4874 0.045 Uiso 1 1 calc R U . . .
H95B H 0.9006 0.7639 0.5002 0.045 Uiso 1 1 calc R U . . .
C96 C 0.9117(7) 0.8184(5) 0.5919(4) 0.037(2) Uani 1 1 d . . . . .
H96 H 0.9657 0.8495 0.6025 0.044 Uiso 1 1 calc R U . . .
C97 C 0.9225(6) 0.7514(4) 0.6256(4) 0.0321(18) Uani 1 1 d . . . . .
C98 C 0.8459(6) 0.7072(4) 0.6080(4) 0.0342(18) Uani 1 1 d . . . . .
C99 C 0.7575(7) 0.7329(5) 0.5621(4) 0.040(2) Uani 1 1 d . . . . .
H99A H 0.7433 0.7032 0.5246 0.048 Uiso 1 1 calc R U . . .
H99B H 0.7014 0.7333 0.5862 0.048 Uiso 1 1 calc R U . . .
C100 C 0.8424(6) 0.6464(4) 0.6385(4) 0.0316(17) Uani 1 1 d . . . . .
H100 H 0.7905 0.6173 0.6291 0.038 Uiso 1 1 calc R U . . .
C101 C 0.9283(7) 0.6325(4) 0.6868(4) 0.0347(18) Uani 1 1 d . . . . .
C102 C 1.0024(6) 0.7350(4) 0.6725(5) 0.0345(19) Uani 1 1 d . . . . .
H102 H 1.0529 0.7649 0.6828 0.041 Uiso 1 1 calc R U . . .
C103 C 0.9403(7) 0.5679(4) 0.7204(4) 0.038(2) Uani 1 1 d . . . . .
C104 C 0.8742(6) 0.5165(5) 0.7047(4) 0.0362(19) Uani 1 1 d . . . . .
H104 H 0.8155 0.5237 0.6775 0.043 Uiso 1 1 calc R U . . .
C105 C 0.9786(6) 0.4455(4) 0.7699(4) 0.0313(18) Uani 1 1 d . . . . .
C106 C 1.0387(6) 0.4966(4) 0.7887(4) 0.0321(17) Uani 1 1 d . . . . .
H106 H 1.0927 0.4896 0.8205 0.039 Uiso 1 1 calc R U . . .
C107 C 1.0030(8) 0.3767(5) 0.7873(5) 0.051(3) Uani 1 1 d . . . . .
C108 C 1.0793(6) 0.3635(6) 0.8317(4) 0.044(2) Uani 1 1 d . . . . .
H108 H 1.1199 0.3963 0.8517 0.052 Uiso 1 1 calc R U . . .
C109 C 1.0953(7) 0.2967(5) 0.8468(5) 0.045(2) Uani 1 1 d . . . . .
C110 C 1.0390(7) 0.2511(5) 0.8179(4) 0.0368(19) Uani 1 1 d . . . . .
C111 C 0.9579(8) 0.2700(4) 0.7724(4) 0.040(2) Uani 1 1 d . . . . .
H111 H 0.9149 0.2379 0.7537 0.048 Uiso 1 1 calc R U . . .
C112 C 1.1788(6) 0.2658(4) 0.8942(4) 0.0331(18) Uani 1 1 d . . . . .
H11A H 1.1853 0.2898 0.9359 0.040 Uiso 1 1 calc R U . . .
H11B H 1.2389 0.2717 0.8751 0.040 Uiso 1 1 calc R U . . .
C113 C 1.1677(6) 0.1916(4) 0.9097(5) 0.0361(19) Uani 1 1 d . . . . .
H113 H 1.2161 0.1716 0.9435 0.043 Uiso 1 1 calc R U . . .
C114 C 1.1592(6) 0.1649(5) 0.8391(4) 0.0355(17) Uani 1 1 d . . . . .
H11C H 1.1765 0.1189 0.8364 0.043 Uiso 1 1 calc R U . . .
H11D H 1.1914 0.1915 0.8088 0.043 Uiso 1 1 calc R U . . .
C115 C 1.0481(7) 0.1777(4) 0.8352(4) 0.0351(19) Uani 1 1 d . . . . .
H115 H 1.0027 0.1466 0.8105 0.042 Uiso 1 1 calc R U . . .
C116 C 1.0601(6) 0.1768(4) 0.9128(4) 0.036(2) Uani 1 1 d . . . . .
C117 C 1.0033(8) 0.2214(5) 0.9549(5) 0.045(2) Uani 1 1 d . . . . .
H11E H 0.9653 0.2522 0.9264 0.068 Uiso 1 1 calc R U . . .
H11F H 1.0481 0.2448 0.9867 0.068 Uiso 1 1 calc R U . . .
H11G H 0.9607 0.1951 0.9779 0.068 Uiso 1 1 calc R U . . .
C118 C 1.0529(6) 0.1049(4) 0.9348(4) 0.036(2) Uani 1 1 d . . . . .
H11H H 0.9856 0.0934 0.9350 0.054 Uiso 1 1 calc R U . . .
H11I H 1.0875 0.0995 0.9788 0.054 Uiso 1 1 calc R U . . .
H11J H 1.0810 0.0768 0.9043 0.054 Uiso 1 1 calc R U . . .
N1 N 1.0064(5) 0.6755(3) 0.7031(3) 0.0323(15) Uani 1 1 d . . . . .
N2 N 1.0223(5) 0.5600(4) 0.7618(3) 0.0332(15) Uani 1 1 d . . . . .
N3 N 0.8973(6) 0.4563(4) 0.7295(4) 0.0386(17) Uani 1 1 d . . . . .
N4 N 0.9416(6) 0.3312(3) 0.7559(4) 0.0356(16) Uani 1 1 d . . . . .
O1 O 0.7807(4) 0.4004(3) 0.5877(3) 0.0306(12) Uani 1 1 d . . . . .
O2 O 0.8004(4) 0.2746(3) 0.6217(3) 0.0301(12) Uani 1 1 d . . . . .
O3 O 0.6806(4) 0.4602(3) 0.6811(3) 0.0326(12) Uani 1 1 d . . . . .
O4 O 0.6078(4) 0.3356(3) 0.6556(3) 0.0318(12) Uani 1 1 d . . . . .
O5 O 0.7651(4) 0.3719(3) 0.8088(3) 0.0339(13) Uani 1 1 d . . . . .
O6 O 0.7344(5) 0.2577(3) 0.7365(3) 0.0389(14) Uani 1 1 d . . . . .
O7 O 1.2199(4) 0.7084(3) 0.7453(3) 0.0399(14) Uani 1 1 d . . . . .
O8 O 1.2304(4) 0.5807(3) 0.7900(3) 0.0345(13) Uani 1 1 d . . . . .
O9 O 1.2410(4) 0.6977(3) 0.8918(3) 0.0308(12) Uani 1 1 d . . . . .
O10 O 1.1231(4) 0.5892(3) 0.9013(3) 0.0304(12) Uani 1 1 d . . . . .
O11 O 1.0863(4) 0.7747(3) 0.8113(3) 0.0339(13) Uani 1 1 d . . . . .
O12 O 0.9665(4) 0.6734(3) 0.8448(3) 0.0345(13) Uani 1 1 d . . . . .
O1W O 0.9970(11) 0.4306(7) 0.6200(7) 0.035(3) Uani 0.4 1 d . U P . .
H1X H 0.9494 0.4448 0.5929 0.042 Uiso 0.4 1 d R U P . .
H1Y H 0.9779 0.3991 0.6426 0.042 Uiso 0.4 1 d R U P . .
O2W O 0.5025(10) 0.8276(6) 0.5005(6) 0.025(3) Uani 0.4 1 d . U P . .
H2X H 0.5143 0.8578 0.5295 0.030 Uiso 0.4 1 d R U P . .
H2Y H 0.4444 0.8139 0.5004 0.030 Uiso 0.4 1 d R U P . .
O3W O 0.5206(10) 0.4547(7) 0.1188(6) 0.033(3) Uani 0.4 1 d . . P . .
H3X H 0.5487 0.4585 0.1585 0.039 Uiso 0.4 1 d R U P . .
H3Y H 0.5633 0.4533 0.0922 0.039 Uiso 0.4 1 d R U P . .
O4W O 0.2482(10) 0.5206(6) 0.6498(9) 0.039(4) Uani 0.4 1 d . . P . .
H4X H 0.2820 0.5139 0.6184 0.046 Uiso 0.4 1 d R U P . .
H4Y H 0.2254 0.4842 0.6616 0.046 Uiso 0.4 1 d R U P . .
O5W O 0.4742(10) 0.1685(8) 0.5658(6) 0.038(4) Uani 0.4 1 d . . P . .
H5X H 0.4517 0.1571 0.5263 0.045 Uiso 0.4 1 d R U P . .
H5Y H 0.5360 0.1715 0.5690 0.045 Uiso 0.4 1 d R U P . .
O6W O 0.5814(11) 0.0890(8) 0.5619(7) 0.039(3) Uani 0.4 1 d . U P . .
H6X H 0.5520 0.0560 0.5428 0.047 Uiso 0.4 1 d R U P . .
H6Y H 0.6255 0.1019 0.5393 0.047 Uiso 0.4 1 d R U P . .
O7W O 0.5447(10) 0.4790(7) 0.9834(7) 0.034(3) Uani 0.4 1 d . U P . .
H7X H 0.5366 0.4484 1.0107 0.052 Uiso 0.4 1 d R U P . .
H7Y H 0.5969 0.4722 0.9666 0.052 Uiso 0.4 1 d R U P . .
O8W O 0.3833(10) 0.0694(9) 0.6874(7) 0.042(4) Uani 0.4 1 d . . P . .
H8X H 0.3655 0.0337 0.7039 0.050 Uiso 0.4 1 d R U P . .
H8Y H 0.3343 0.0881 0.6655 0.050 Uiso 0.4 1 d R U P . .
O9W O 0.0539(12) 0.1921(8) 0.6645(8) 0.047(4) Uani 0.4 1 d . . P . .
H9X H 0.0242 0.2257 0.6470 0.057 Uiso 0.4 1 d R U P . .
H9Y H 0.0150 0.1692 0.6842 0.057 Uiso 0.4 1 d R U P . .
O10W O 0.5725(11) 0.5781(7) 0.0931(6) 0.036(3) Uani 0.4 1 d . . P . .
H10X H 0.5557 0.5391 0.1016 0.043 Uiso 0.4 1 d R U P . .
H10Y H 0.5483 0.6049 0.1186 0.043 Uiso 0.4 1 d R U P . .
Tb1 Tb 0.76752(3) 0.35992(5) 0.69340(2) 0.02991(10) Uani 1 1 d . . . . .
Tb2 Tb 1.11906(3) 0.66117(5) 0.81237(2) 0.03194(10) 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 C2 1.379(12) . ?
C1 C6 1.387(12) . ?
C1 H1 0.9300 . ?
C2 C3 1.394(13) . ?
C2 H2 0.9300 . ?
C3 C4 1.392(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.394(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.373(12) . ?
C5 H5 0.9300 . ?
C6 C7 1.481(11) . ?
C7 O1 1.205(9) . ?
C7 C8 1.449(13) . ?
C8 C9 1.449(11) . ?
C8 H8 0.9300 . ?
C9 O2 1.233(7) . ?
C9 C10 1.469(12) . ?
C10 C15 1.385(12) . ?
C10 C11 1.421(11) . ?
C11 C12 1.415(12) . ?
C11 H11 0.9300 . ?
C12 C13 1.371(13) . ?
C12 H12 0.9300 . ?
C13 C14 1.351(13) . ?
C13 H13 0.9300 . ?
C14 C15 1.376(12) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C21 1.379(13) . ?
C16 C17 1.451(13) . ?
C16 H16 0.9300 . ?
C17 C18 1.380(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.393(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.381(12) . ?
C19 H19 0.9300 . ?
C20 C21 1.375(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.518(12) . ?
C22 O3 1.226(9) . ?
C22 C23 1.402(12) . ?
C23 C24 1.466(13) . ?
C23 H23 0.9300 . ?
C24 O4 1.289(9) . ?
C24 C25 1.486(13) . ?
C25 C26 1.384(13) . ?
C25 C30 1.445(13) . ?
C26 C27 1.369(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.403(12) . ?
C27 H27 0.9300 . ?
C28 C29 1.394(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.333(13) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.369(12) . ?
C31 C36 1.386(13) . ?
C31 H31 0.9300 . ?
C32 C33 1.378(12) . ?
C32 H32 0.9300 . ?
C33 C34 1.402(13) . ?
C33 H33 0.9300 . ?
C34 C35 1.388(12) . ?
C34 H34 0.9300 . ?
C35 C36 1.409(13) . ?
C35 H35 0.9300 . ?
C36 C37 1.525(11) . ?
C37 O5 1.246(8) . ?
C37 C38 1.387(13) . ?
C38 C39 1.446(12) . ?
C38 H38 0.9300 . ?
C39 O6 1.299(8) . ?
C39 C40 1.454(13) . ?
C40 C45 1.428(13) . ?
C40 C41 1.435(13) . ?
C41 C42 1.386(13) . ?
C41 H41 0.9300 . ?
C42 C43 1.394(12) . ?
C42 H42 0.9300 . ?
C43 C44 1.375(12) . ?
C43 H43 0.9300 . ?
C44 C45 1.381(12) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C47 1.375(13) . ?
C46 C51 1.386(11) . ?
C46 H46 0.9300 . ?
C47 C48 1.388(12) . ?
C47 H47 0.9300 . ?
C48 C49 1.386(13) . ?
C48 H48 0.9300 . ?
C49 C50 1.383(13) . ?
C49 H49 0.9300 . ?
C50 C51 1.407(12) . ?
C50 H50 0.9300 . ?
C51 C52 1.531(13) . ?
C52 O7 1.321(9) . ?
C52 C53 1.413(11) . ?
C53 C54 1.411(12) . ?
C53 H53 0.9300 . ?
C54 O8 1.326(9) . ?
C54 C55 1.512(12) . ?
C55 C60 1.359(12) . ?
C55 C56 1.372(12) . ?
C56 C57 1.355(12) . ?
C56 H56 0.9300 . ?
C57 C58 1.404(12) . ?
C57 H57 0.9300 . ?
C58 C59 1.358(12) . ?
C58 H58 0.9300 . ?
C59 C60 1.402(12) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C61 C66 1.387(13) . ?
C61 C62 1.406(12) . ?
C61 H61 0.9300 . ?
C62 C63 1.383(12) . ?
C62 H62 0.9300 . ?
C63 C64 1.415(12) . ?
C63 H63 0.9300 . ?
C64 C65 1.411(12) . ?
C64 H64 0.9300 . ?
C65 C66 1.380(13) . ?
C65 H65 0.9300 . ?
C66 C67 1.500(12) . ?
C67 O9 1.193(9) . ?
C67 C68 1.444(12) . ?
C68 C69 1.442(13) . ?
C68 H68 0.9300 . ?
C69 O10 1.276(10) . ?
C69 C70 1.491(11) . ?
C70 C75 1.376(12) . ?
C70 C71 1.379(12) . ?
C71 C72 1.390(12) . ?
C71 H71 0.9300 . ?
C72 C73 1.381(13) . ?
C72 H72 0.9300 . ?
C73 C74 1.378(13) . ?
C73 H73 0.9300 . ?
C74 C75 1.379(12) . ?
C74 H74 0.9300 . ?
C75 H75 0.9300 . ?
C76 C81 1.387(9) . ?
C76 C77 1.415(13) . ?
C76 H76 0.9300 . ?
C77 C78 1.418(13) . ?
C77 H77 0.9300 . ?
C78 C79 1.389(12) . ?
C78 H78 0.9300 . ?
C79 C80 1.348(12) . ?
C79 H79 0.9300 . ?
C80 C81 1.385(9) . ?
C80 H80 0.9300 . ?
C81 C82 1.486(12) . ?
C82 O11 1.285(10) . ?
C82 C83 1.433(12) . ?
C83 C84 1.369(12) . ?
C83 H83 0.9300 . ?
C84 O12 1.336(10) . ?
C84 C85 1.497(12) . ?
C85 C90 1.362(12) . ?
C85 C86 1.405(12) . ?
C86 C87 1.363(12) . ?
C86 H86 0.9300 . ?
C87 C88 1.409(12) . ?
C87 H87 0.9300 . ?
C88 C89 1.389(12) . ?
C88 H88 0.9300 . ?
C89 C90 1.390(13) . ?
C89 H89 0.9300 . ?
C90 H90 0.9300 . ?
C91 C93 1.494(11) . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 C93 1.562(11) . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C93 C94 1.486(11) . ?
C93 C96 1.563(12) . ?
C94 C99 1.502(12) . ?
C94 C95 1.549(12) . ?
C94 H94 0.9800 . ?
C95 C96 1.561(11) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C96 C97 1.522(12) . ?
C96 H96 0.9800 . ?
C97 C98 1.399(12) . ?
C97 C102 1.399(12) . ?
C98 C100 1.384(12) . ?
C98 C99 1.527(12) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C100 C101 1.464(12) . ?
C100 H100 0.9300 . ?
C101 N1 1.394(11) . ?
C101 C103 1.479(12) . ?
C102 N1 1.357(10) . ?
C102 H102 0.9300 . ?
C103 N2 1.328(12) . ?
C103 C104 1.397(12) . ?
C104 N3 1.344(12) . ?
C104 H104 0.9300 . ?
C105 N3 1.318(11) . ?
C105 C106 1.354(12) . ?
C105 C107 1.471(12) . ?
C106 N2 1.406(11) . ?
C106 H106 0.9300 . ?
C107 C108 1.321(13) . ?
C107 N4 1.357(12) . ?
C108 C109 1.403(14) . ?
C108 H108 0.9300 . ?
C109 C110 1.298(14) . ?
C109 C112 1.535(12) . ?
C110 C111 1.407(13) . ?
C110 C115 1.536(12) . ?
C111 N4 1.300(11) . ?
C111 H111 0.9300 . ?
C112 C113 1.552(11) . ?
C112 H11A 0.9700 . ?
C112 H11B 0.9700 . ?
C113 C114 1.519(12) . ?
C113 C116 1.528(12) . ?
C113 H113 0.9800 . ?
C114 C115 1.550(12) . ?
C114 H11C 0.9700 . ?
C114 H11D 0.9700 . ?
C115 C116 1.558(11) . ?
C115 H115 0.9800 . ?
C116 C117 1.531(12) . ?
C116 C118 1.535(12) . ?
C117 H11E 0.9600 . ?
C117 H11F 0.9600 . ?
C117 H11G 0.9600 . ?
C118 H11H 0.9600 . ?
C118 H11I 0.9600 . ?
C118 H11J 0.9600 . ?
N1 Tb2 2.549(7) . ?
N2 Tb2 2.590(7) . ?
N3 Tb1 2.693(8) . ?
N4 Tb1 2.633(7) . ?
O1 Tb1 2.323(5) . ?
O2 Tb1 2.344(5) . ?
O3 Tb1 2.364(5) . ?
O4 Tb1 2.294(6) . ?
O5 Tb1 2.354(5) . ?
O6 Tb1 2.323(5) . ?
O7 Tb2 2.284(6) . ?
O8 Tb2 2.332(6) . ?
O9 Tb2 2.295(6) . ?
O10 Tb2 2.315(5) . ?
O11 Tb2 2.353(6) . ?
O12 Tb2 2.305(5) . ?
O1W H1X 0.8500 . ?
O1W H1Y 0.8500 . ?
O2W H2X 0.8498 . ?
O2W H2Y 0.8499 . ?
O3W H3X 0.8502 . ?
O3W H3Y 0.8498 . ?
O4W H4X 0.8500 . ?
O4W H4Y 0.8502 . ?
O5W H5X 0.8500 . ?
O5W H5Y 0.8500 . ?
O6W H6X 0.8501 . ?
O6W H6Y 0.8501 . ?
O7W H7X 0.8499 . ?
O7W H7Y 0.8501 . ?
O8W H8X 0.8498 . ?
O8W H8Y 0.8499 . ?
O9W H9X 0.8500 . ?
O9W H9Y 0.8499 . ?
O10W H10X 0.8500 . ?
O10W H10Y 0.8500 . ?

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
C2 C1 C6 119.7(8) . . ?
C2 C1 H1 120.1 . . ?
C6 C1 H1 120.1 . . ?
C1 C2 C3 121.3(8) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C4 C3 C2 118.6(8) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 119.8(8) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 120.9(9) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 119.8(8) . . ?
C5 C6 C7 125.7(8) . . ?
C1 C6 C7 113.5(8) . . ?
O1 C7 C8 130.6(7) . . ?
O1 C7 C6 114.5(7) . . ?
C8 C7 C6 114.8(8) . . ?
C7 C8 C9 115.8(7) . . ?
C7 C8 H8 122.1 . . ?
C9 C8 H8 122.1 . . ?
O2 C9 C8 122.9(8) . . ?
O2 C9 C10 124.6(7) . . ?
C8 C9 C10 112.5(7) . . ?
C15 C10 C11 121.2(8) . . ?
C15 C10 C9 110.6(7) . . ?
C11 C10 C9 128.1(8) . . ?
C12 C11 C10 118.8(8) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C13 C12 C11 117.0(8) . . ?
C13 C12 H12 121.5 . . ?
C11 C12 H12 121.5 . . ?
C14 C13 C12 123.4(9) . . ?
C14 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
C13 C14 C15 121.4(9) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C14 C15 C10 117.7(8) . . ?
C14 C15 H15 121.2 . . ?
C10 C15 H15 121.2 . . ?
C21 C16 C17 121.5(8) . . ?
C21 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C18 C17 C16 115.9(8) . . ?
C18 C17 H17 122.0 . . ?
C16 C17 H17 122.0 . . ?
C17 C18 C19 122.5(8) . . ?
C17 C18 H18 118.8 . . ?
C19 C18 H18 118.8 . . ?
C20 C19 C18 119.6(8) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C19 120.9(9) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C16 119.5(8) . . ?
C20 C21 C22 124.1(8) . . ?
C16 C21 C22 116.4(8) . . ?
O3 C22 C23 131.5(7) . . ?
O3 C22 C21 113.3(7) . . ?
C23 C22 C21 115.2(7) . . ?
C22 C23 C24 113.6(8) . . ?
C22 C23 H23 123.2 . . ?
C24 C23 H23 123.2 . . ?
O4 C24 C23 126.6(8) . . ?
O4 C24 C25 118.4(8) . . ?
C23 C24 C25 113.4(8) . . ?
C26 C25 C30 117.7(9) . . ?
C26 C25 C24 126.2(9) . . ?
C30 C25 C24 116.0(8) . . ?
C27 C26 C25 122.5(9) . . ?
C27 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
C26 C27 C28 119.9(8) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C29 C28 C27 117.0(9) . . ?
C29 C28 H28 121.5 . . ?
C27 C28 H28 121.5 . . ?
C30 C29 C28 124.7(9) . . ?
C30 C29 H29 117.6 . . ?
C28 C29 H29 117.6 . . ?
C29 C30 C25 118.1(9) . . ?
C29 C30 H30 120.9 . . ?
C25 C30 H30 120.9 . . ?
C32 C31 C36 118.4(9) . . ?
C32 C31 H31 120.8 . . ?
C36 C31 H31 120.8 . . ?
C31 C32 C33 123.4(9) . . ?
C31 C32 H32 118.3 . . ?
C33 C32 H32 118.3 . . ?
C32 C33 C34 117.5(8) . . ?
C32 C33 H33 121.2 . . ?
C34 C33 H33 121.2 . . ?
C35 C34 C33 121.2(8) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C34 C35 C36 118.6(8) . . ?
C34 C35 H35 120.7 . . ?
C36 C35 H35 120.7 . . ?
C31 C36 C35 120.7(8) . . ?
C31 C36 C37 115.8(8) . . ?
C35 C36 C37 123.3(9) . . ?
O5 C37 C38 130.9(8) . . ?
O5 C37 C36 113.4(7) . . ?
C38 C37 C36 115.6(8) . . ?
C37 C38 C39 118.8(8) . . ?
C37 C38 H38 120.6 . . ?
C39 C38 H38 120.6 . . ?
O6 C39 C38 124.4(8) . . ?
O6 C39 C40 113.9(7) . . ?
C38 C39 C40 121.6(8) . . ?
C45 C40 C41 116.5(9) . . ?
C45 C40 C39 122.2(8) . . ?
C41 C40 C39 121.1(8) . . ?
C42 C41 C40 119.1(9) . . ?
C42 C41 H41 120.4 . . ?
C40 C41 H41 120.4 . . ?
C41 C42 C43 122.9(9) . . ?
C41 C42 H42 118.6 . . ?
C43 C42 H42 118.6 . . ?
C44 C43 C42 118.5(9) . . ?
C44 C43 H43 120.7 . . ?
C42 C43 H43 120.7 . . ?
C43 C44 C45 120.8(8) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C44 C45 C40 122.0(8) . . ?
C44 C45 H45 119.0 . . ?
C40 C45 H45 119.0 . . ?
C47 C46 C51 121.5(8) . . ?
C47 C46 H46 119.3 . . ?
C51 C46 H46 119.3 . . ?
C46 C47 C48 119.9(8) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C49 C48 C47 119.3(9) . . ?
C49 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
C50 C49 C48 121.1(8) . . ?
C50 C49 H49 119.5 . . ?
C48 C49 H49 119.5 . . ?
C49 C50 C51 119.5(8) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 H50 120.2 . . ?
C46 C51 C50 118.6(8) . . ?
C46 C51 C52 120.8(8) . . ?
C50 C51 C52 120.6(8) . . ?
O7 C52 C53 130.7(8) . . ?
O7 C52 C51 112.0(7) . . ?
C53 C52 C51 117.3(8) . . ?
C54 C53 C52 116.0(8) . . ?
C54 C53 H53 122.0 . . ?
C52 C53 H53 122.0 . . ?
O8 C54 C53 128.6(7) . . ?
O8 C54 C55 113.3(7) . . ?
C53 C54 C55 117.7(7) . . ?
C60 C55 C56 122.1(8) . . ?
C60 C55 C54 116.7(8) . . ?
C56 C55 C54 121.2(8) . . ?
C57 C56 C55 119.8(8) . . ?
C57 C56 H56 120.1 . . ?
C55 C56 H56 120.1 . . ?
C56 C57 C58 119.6(8) . . ?
C56 C57 H57 120.2 . . ?
C58 C57 H57 120.2 . . ?
C59 C58 C57 119.8(8) . . ?
C59 C58 H58 120.1 . . ?
C57 C58 H58 120.1 . . ?
C58 C59 C60 120.5(8) . . ?
C58 C59 H59 119.7 . . ?
C60 C59 H59 119.7 . . ?
C55 C60 C59 118.1(8) . . ?
C55 C60 H60 121.0 . . ?
C59 C60 H60 121.0 . . ?
C66 C61 C62 119.3(9) . . ?
C66 C61 H61 120.4 . . ?
C62 C61 H61 120.4 . . ?
C63 C62 C61 119.2(8) . . ?
C63 C62 H62 120.4 . . ?
C61 C62 H62 120.4 . . ?
C62 C63 C64 122.2(8) . . ?
C62 C63 H63 118.9 . . ?
C64 C63 H63 118.9 . . ?
C63 C64 C65 117.3(8) . . ?
C63 C64 H64 121.4 . . ?
C65 C64 H64 121.4 . . ?
C66 C65 C64 120.3(8) . . ?
C66 C65 H65 119.8 . . ?
C64 C65 H65 119.8 . . ?
C65 C66 C61 121.7(9) . . ?
C65 C66 C67 121.5(8) . . ?
C61 C66 C67 116.7(8) . . ?
O9 C67 C68 126.2(8) . . ?
O9 C67 C66 115.0(7) . . ?
C68 C67 C66 116.4(7) . . ?
C69 C68 C67 118.7(8) . . ?
C69 C68 H68 120.7 . . ?
C67 C68 H68 120.7 . . ?
O10 C69 C68 125.6(7) . . ?
O10 C69 C70 114.1(7) . . ?
C68 C69 C70 120.3(8) . . ?
C75 C70 C71 120.9(8) . . ?
C75 C70 C69 114.7(8) . . ?
C71 C70 C69 124.4(8) . . ?
C70 C71 C72 119.8(8) . . ?
C70 C71 H71 120.1 . . ?
C72 C71 H71 120.1 . . ?
C73 C72 C71 119.6(8) . . ?
C73 C72 H72 120.2 . . ?
C71 C72 H72 120.2 . . ?
C74 C73 C72 119.5(8) . . ?
C74 C73 H73 120.2 . . ?
C72 C73 H73 120.2 . . ?
C73 C74 C75 121.5(8) . . ?
C73 C74 H74 119.3 . . ?
C75 C74 H74 119.3 . . ?
C70 C75 C74 118.6(8) . . ?
C70 C75 H75 120.7 . . ?
C74 C75 H75 120.7 . . ?
C81 C76 C77 121.9(9) . . ?
C81 C76 H76 119.0 . . ?
C77 C76 H76 119.0 . . ?
C76 C77 C78 116.9(8) . . ?
C76 C77 H77 121.5 . . ?
C78 C77 H77 121.5 . . ?
C79 C78 C77 119.4(8) . . ?
C79 C78 H78 120.3 . . ?
C77 C78 H78 120.3 . . ?
C80 C79 C78 121.8(9) . . ?
C80 C79 H79 119.1 . . ?
C78 C79 H79 119.1 . . ?
C79 C80 C81 121.0(8) . . ?
C79 C80 H80 119.5 . . ?
C81 C80 H80 119.5 . . ?
C80 C81 C76 118.6(6) . . ?
C80 C81 C82 123.2(7) . . ?
C76 C81 C82 118.0(7) . . ?
O11 C82 C83 132.2(8) . . ?
O11 C82 C81 106.6(7) . . ?
C83 C82 C81 120.0(8) . . ?
C84 C83 C82 115.8(8) . . ?
C84 C83 H83 122.1 . . ?
C82 C83 H83 122.1 . . ?
O12 C84 C83 126.4(8) . . ?
O12 C84 C85 115.7(7) . . ?
C83 C84 C85 116.0(8) . . ?
C90 C85 C86 117.7(8) . . ?
C90 C85 C84 118.0(8) . . ?
C86 C85 C84 124.1(8) . . ?
C87 C86 C85 123.2(8) . . ?
C87 C86 H86 118.4 . . ?
C85 C86 H86 118.4 . . ?
C86 C87 C88 117.0(9) . . ?
C86 C87 H87 121.5 . . ?
C88 C87 H87 121.5 . . ?
C89 C88 C87 121.7(8) . . ?
C89 C88 H88 119.2 . . ?
C87 C88 H88 119.2 . . ?
C90 C89 C88 118.1(8) . . ?
C90 C89 H89 120.9 . . ?
C88 C89 H89 120.9 . . ?
C85 C90 C89 122.2(9) . . ?
C85 C90 H90 118.9 . . ?
C89 C90 H90 118.9 . . ?
C93 C91 H91A 109.5 . . ?
C93 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C93 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C93 C92 H92A 109.5 . . ?
C93 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C93 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C94 C93 C91 113.0(7) . . ?
C94 C93 C96 88.5(6) . . ?
C91 C93 C96 112.9(7) . . ?
C94 C93 C92 120.7(7) . . ?
C91 C93 C92 106.6(7) . . ?
C96 C93 C92 114.7(7) . . ?
C93 C94 C99 109.8(7) . . ?
C93 C94 C95 87.6(6) . . ?
C99 C94 C95 108.4(7) . . ?
C93 C94 H94 115.9 . . ?
C99 C94 H94 115.9 . . ?
C95 C94 H94 115.9 . . ?
C94 C95 C96 86.3(6) . . ?
C94 C95 H95A 114.3 . . ?
C96 C95 H95A 114.3 . . ?
C94 C95 H95B 114.3 . . ?
C96 C95 H95B 114.3 . . ?
H95A C95 H95B 111.4 . . ?
C97 C96 C95 106.2(7) . . ?
C97 C96 C93 110.4(7) . . ?
C95 C96 C93 84.5(6) . . ?
C97 C96 H96 117.0 . . ?
C95 C96 H96 117.0 . . ?
C93 C96 H96 117.0 . . ?
C98 C97 C102 121.5(8) . . ?
C98 C97 C96 115.8(8) . . ?
C102 C97 C96 122.7(8) . . ?
C100 C98 C97 122.0(8) . . ?
C100 C98 C99 120.3(8) . . ?
C97 C98 C99 116.9(8) . . ?
C94 C99 C98 113.0(7) . . ?
C94 C99 H99A 109.0 . . ?
C98 C99 H99A 109.0 . . ?
C94 C99 H99B 109.0 . . ?
C98 C99 H99B 109.0 . . ?
H99A C99 H99B 107.8 . . ?
C98 C100 C101 113.4(7) . . ?
C98 C100 H100 123.3 . . ?
C101 C100 H100 123.3 . . ?
N1 C101 C100 124.9(7) . . ?
N1 C101 C103 114.3(8) . . ?
C100 C101 C103 120.7(8) . . ?
N1 C102 C97 120.2(8) . . ?
N1 C102 H102 119.9 . . ?
C97 C102 H102 119.9 . . ?
N2 C103 C104 122.2(8) . . ?
N2 C103 C101 115.5(8) . . ?
C104 C103 C101 122.0(9) . . ?
N3 C104 C103 118.6(8) . . ?
N3 C104 H104 120.7 . . ?
C103 C104 H104 120.7 . . ?
N3 C105 C106 119.2(8) . . ?
N3 C105 C107 117.2(8) . . ?
C106 C105 C107 123.4(8) . . ?
C105 C106 N2 122.2(8) . . ?
C105 C106 H106 118.9 . . ?
N2 C106 H106 118.9 . . ?
C108 C107 N4 125.0(9) . . ?
C108 C107 C105 119.6(10) . . ?
N4 C107 C105 115.3(8) . . ?
C107 C108 C109 115.7(10) . . ?
C107 C108 H108 122.1 . . ?
C109 C108 H108 122.1 . . ?
C110 C109 C108 121.7(9) . . ?
C110 C109 C112 110.2(8) . . ?
C108 C109 C112 128.1(9) . . ?
C109 C110 C111 118.6(9) . . ?
C109 C110 C115 124.4(8) . . ?
C111 C110 C115 116.7(8) . . ?
N4 C111 C110 121.7(9) . . ?
N4 C111 H111 119.1 . . ?
C110 C111 H111 119.1 . . ?
C109 C112 C113 116.0(8) . . ?
C109 C112 H11A 108.3 . . ?
C113 C112 H11A 108.3 . . ?
C109 C112 H11B 108.3 . . ?
C113 C112 H11B 108.3 . . ?
H11A C112 H11B 107.4 . . ?
C114 C113 C116 90.7(7) . . ?
C114 C113 C112 98.9(7) . . ?
C116 C113 C112 108.8(6) . . ?
C114 C113 H113 118.0 . . ?
C116 C113 H113 118.0 . . ?
C112 C113 H113 118.0 . . ?
C113 C114 C115 86.7(6) . . ?
C113 C114 H11C 114.2 . . ?
C115 C114 H11C 114.2 . . ?
C113 C114 H11D 114.2 . . ?
C115 C114 H11D 114.2 . . ?
H11C C114 H11D 111.4 . . ?
C110 C115 C114 103.0(7) . . ?
C110 C115 C116 103.6(6) . . ?
C114 C115 C116 88.5(6) . . ?
C110 C115 H115 118.9 . . ?
C114 C115 H115 118.9 . . ?
C116 C115 H115 118.9 . . ?
C113 C116 C117 118.7(8) . . ?
C113 C116 C118 107.5(6) . . ?
C117 C116 C118 110.2(7) . . ?
C113 C116 C115 86.1(6) . . ?
C117 C116 C115 124.0(7) . . ?
C118 C116 C115 107.5(7) . . ?
C116 C117 H11E 109.5 . . ?
C116 C117 H11F 109.5 . . ?
H11E C117 H11F 109.5 . . ?
C116 C117 H11G 109.5 . . ?
H11E C117 H11G 109.5 . . ?
H11F C117 H11G 109.5 . . ?
C116 C118 H11H 109.5 . . ?
C116 C118 H11I 109.5 . . ?
H11H C118 H11I 109.5 . . ?
C116 C118 H11J 109.5 . . ?
H11H C118 H11J 109.5 . . ?
H11I C118 H11J 109.5 . . ?
C102 N1 C101 117.9(7) . . ?
C102 N1 Tb2 118.7(6) . . ?
C101 N1 Tb2 119.9(5) . . ?
C103 N2 C106 115.8(7) . . ?
C103 N2 Tb2 120.5(6) . . ?
C106 N2 Tb2 121.8(5) . . ?
C105 N3 C104 121.6(8) . . ?
C105 N3 Tb1 122.0(6) . . ?
C104 N3 Tb1 116.4(6) . . ?
C111 N4 C107 117.1(8) . . ?
C111 N4 Tb1 116.9(6) . . ?
C107 N4 Tb1 123.4(6) . . ?
C7 O1 Tb1 137.9(4) . . ?
C9 O2 Tb1 143.2(4) . . ?
C22 O3 Tb1 135.1(4) . . ?
C24 O4 Tb1 131.9(5) . . ?
C37 O5 Tb1 134.8(4) . . ?
C39 O6 Tb1 138.2(4) . . ?
C52 O7 Tb2 125.9(4) . . ?
C54 O8 Tb2 126.5(4) . . ?
C67 O9 Tb2 135.4(4) . . ?
C69 O10 Tb2 129.4(4) . . ?
C82 O11 Tb2 131.4(5) . . ?
C84 O12 Tb2 136.0(5) . . ?
H1X O1W H1Y 109.5 . . ?
H2X O2W H2Y 109.5 . . ?
H3X O3W H3Y 109.5 . . ?
H4X O4W H4Y 109.5 . . ?
H5X O5W H5Y 109.5 . . ?
H6X O6W H6Y 109.5 . . ?
H7X O7W H7Y 109.5 . . ?
H8X O8W H8Y 109.5 . . ?
H9X O9W H9Y 109.5 . . ?
H10X O10W H10Y 109.5 . . ?
O4 Tb1 O6 72.7(2) . . ?
O4 Tb1 O1 87.64(19) . . ?
O6 Tb1 O1 135.0(2) . . ?
O4 Tb1 O2 83.75(19) . . ?
O6 Tb1 O2 68.58(19) . . ?
O1 Tb1 O2 69.28(19) . . ?
O4 Tb1 O5 102.32(19) . . ?
O6 Tb1 O5 72.0(2) . . ?
O1 Tb1 O5 153.0(2) . . ?
O2 Tb1 O5 136.1(2) . . ?
O4 Tb1 O3 72.4(2) . . ?
O6 Tb1 O3 133.5(2) . . ?
O1 Tb1 O3 72.5(2) . . ?
O2 Tb1 O3 135.3(2) . . ?
O5 Tb1 O3 86.6(2) . . ?
O4 Tb1 N4 153.0(2) . . ?
O6 Tb1 N4 80.5(2) . . ?
O1 Tb1 N4 110.1(2) . . ?
O2 Tb1 N4 83.9(2) . . ?
O5 Tb1 N4 71.2(2) . . ?
O3 Tb1 N4 131.4(2) . . ?
O4 Tb1 N3 145.6(2) . . ?
O6 Tb1 N3 135.0(2) . . ?
O1 Tb1 N3 82.0(2) . . ?
O2 Tb1 N3 122.0(2) . . ?
O5 Tb1 N3 75.6(2) . . ?
O3 Tb1 N3 73.3(2) . . ?
N4 Tb1 N3 59.8(2) . . ?
O7 Tb2 O9 80.2(2) . . ?
O7 Tb2 O12 141.1(2) . . ?
O9 Tb2 O12 112.4(2) . . ?
O7 Tb2 O10 140.8(2) . . ?
O9 Tb2 O10 73.72(19) . . ?
O12 Tb2 O10 77.03(19) . . ?
O7 Tb2 O8 73.1(2) . . ?
O9 Tb2 O8 85.4(2) . . ?
O12 Tb2 O8 141.6(2) . . ?
O10 Tb2 O8 76.1(2) . . ?
O7 Tb2 O11 73.4(2) . . ?
O9 Tb2 O11 79.2(2) . . ?
O12 Tb2 O11 73.38(19) . . ?
O10 Tb2 O11 127.75(19) . . ?
O8 Tb2 O11 144.91(19) . . ?
O7 Tb2 N1 77.7(2) . . ?
O9 Tb2 N1 151.6(2) . . ?
O12 Tb2 N1 75.9(2) . . ?
O10 Tb2 N1 134.1(2) . . ?
O8 Tb2 N1 104.8(2) . . ?
O11 Tb2 N1 77.6(2) . . ?
O7 Tb2 N2 115.0(2) . . ?
O9 Tb2 N2 145.9(2) . . ?
O12 Tb2 N2 75.8(2) . . ?
O10 Tb2 N2 76.3(2) . . ?
O8 Tb2 N2 71.7(2) . . ?
O11 Tb2 N2 133.4(2) . . ?
N1 Tb2 N2 61.5(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.8(14) . . . . ?
C1 C2 C3 C4 -0.4(13) . . . . ?
C2 C3 C4 C5 0.3(13) . . . . ?
C3 C4 C5 C6 -0.7(13) . . . . ?
C4 C5 C6 C1 1.2(14) . . . . ?
C4 C5 C6 C7 -166.6(9) . . . . ?
C2 C1 C6 C5 -1.3(14) . . . . ?
C2 C1 C6 C7 167.9(9) . . . . ?
C5 C6 C7 O1 166.0(9) . . . . ?
C1 C6 C7 O1 -2.4(13) . . . . ?
C5 C6 C7 C8 -15.0(15) . . . . ?
C1 C6 C7 C8 176.5(9) . . . . ?
O1 C7 C8 C9 -2.2(16) . . . . ?
C6 C7 C8 C9 179.1(8) . . . . ?
C7 C8 C9 O2 -2.3(13) . . . . ?
C7 C8 C9 C10 179.6(8) . . . . ?
O2 C9 C10 C15 11.4(12) . . . . ?
C8 C9 C10 C15 -170.5(8) . . . . ?
O2 C9 C10 C11 -169.4(8) . . . . ?
C8 C9 C10 C11 8.7(13) . . . . ?
C15 C10 C11 C12 1.3(14) . . . . ?
C9 C10 C11 C12 -177.9(9) . . . . ?
C10 C11 C12 C13 5.3(13) . . . . ?
C11 C12 C13 C14 -8.1(14) . . . . ?
C12 C13 C14 C15 4.1(15) . . . . ?
C13 C14 C15 C10 2.8(13) . . . . ?
C11 C10 C15 C14 -5.4(13) . . . . ?
C9 C10 C15 C14 173.9(7) . . . . ?
C21 C16 C17 C18 1.0(13) . . . . ?
C16 C17 C18 C19 -0.8(12) . . . . ?
C17 C18 C19 C20 0.5(13) . . . . ?
C18 C19 C20 C21 -0.5(13) . . . . ?
C19 C20 C21 C16 0.8(13) . . . . ?
C19 C20 C21 C22 -178.4(8) . . . . ?
C17 C16 C21 C20 -1.1(14) . . . . ?
C17 C16 C21 C22 178.1(8) . . . . ?
C20 C21 C22 O3 144.2(8) . . . . ?
C16 C21 C22 O3 -34.9(10) . . . . ?
C20 C21 C22 C23 -33.9(11) . . . . ?
C16 C21 C22 C23 147.0(8) . . . . ?
O3 C22 C23 C24 6.2(13) . . . . ?
C21 C22 C23 C24 -176.1(7) . . . . ?
C22 C23 C24 O4 -28.0(12) . . . . ?
C22 C23 C24 C25 166.4(7) . . . . ?
O4 C24 C25 C26 -147.1(8) . . . . ?
C23 C24 C25 C26 19.8(12) . . . . ?
O4 C24 C25 C30 37.3(11) . . . . ?
C23 C24 C25 C30 -155.9(8) . . . . ?
C30 C25 C26 C27 1.1(13) . . . . ?
C24 C25 C26 C27 -174.5(8) . . . . ?
C25 C26 C27 C28 -0.3(13) . . . . ?
C26 C27 C28 C29 -1.1(12) . . . . ?
C27 C28 C29 C30 1.7(13) . . . . ?
C28 C29 C30 C25 -0.9(14) . . . . ?
C26 C25 C30 C29 -0.5(13) . . . . ?
C24 C25 C30 C29 175.5(8) . . . . ?
C36 C31 C32 C33 3.5(13) . . . . ?
C31 C32 C33 C34 -2.4(13) . . . . ?
C32 C33 C34 C35 1.9(13) . . . . ?
C33 C34 C35 C36 -2.5(13) . . . . ?
C32 C31 C36 C35 -3.9(13) . . . . ?
C32 C31 C36 C37 -179.9(8) . . . . ?
C34 C35 C36 C31 3.5(13) . . . . ?
C34 C35 C36 C37 179.2(8) . . . . ?
C31 C36 C37 O5 4.0(11) . . . . ?
C35 C36 C37 O5 -171.8(8) . . . . ?
C31 C36 C37 C38 -179.5(8) . . . . ?
C35 C36 C37 C38 4.6(12) . . . . ?
O5 C37 C38 C39 -0.5(14) . . . . ?
C36 C37 C38 C39 -176.2(8) . . . . ?
C37 C38 C39 O6 1.1(13) . . . . ?
C37 C38 C39 C40 178.0(8) . . . . ?
O6 C39 C40 C45 -16.1(12) . . . . ?
C38 C39 C40 C45 166.7(9) . . . . ?
O6 C39 C40 C41 161.1(7) . . . . ?
C38 C39 C40 C41 -16.1(13) . . . . ?
C45 C40 C41 C42 -1.3(13) . . . . ?
C39 C40 C41 C42 -178.6(9) . . . . ?
C40 C41 C42 C43 1.0(16) . . . . ?
C41 C42 C43 C44 -1.3(15) . . . . ?
C42 C43 C44 C45 1.9(13) . . . . ?
C43 C44 C45 C40 -2.3(14) . . . . ?
C41 C40 C45 C44 2.0(13) . . . . ?
C39 C40 C45 C44 179.3(8) . . . . ?
C51 C46 C47 C48 -3.1(13) . . . . ?
C46 C47 C48 C49 1.8(14) . . . . ?
C47 C48 C49 C50 -0.5(14) . . . . ?
C48 C49 C50 C51 0.5(14) . . . . ?
C47 C46 C51 C50 3.0(14) . . . . ?
C47 C46 C51 C52 -179.3(8) . . . . ?
C49 C50 C51 C46 -1.7(14) . . . . ?
C49 C50 C51 C52 -179.4(8) . . . . ?
C46 C51 C52 O7 -29.7(11) . . . . ?
C50 C51 C52 O7 147.9(8) . . . . ?
C46 C51 C52 C53 150.3(8) . . . . ?
C50 C51 C52 C53 -32.0(12) . . . . ?
O7 C52 C53 C54 -0.4(13) . . . . ?
C51 C52 C53 C54 179.6(8) . . . . ?
C52 C53 C54 O8 -0.4(13) . . . . ?
C52 C53 C54 C55 172.2(8) . . . . ?
O8 C54 C55 C60 12.2(11) . . . . ?
C53 C54 C55 C60 -161.5(8) . . . . ?
O8 C54 C55 C56 -167.7(7) . . . . ?
C53 C54 C55 C56 18.6(13) . . . . ?
C60 C55 C56 C57 -0.4(13) . . . . ?
C54 C55 C56 C57 179.5(8) . . . . ?
C55 C56 C57 C58 1.0(12) . . . . ?
C56 C57 C58 C59 -2.2(12) . . . . ?
C57 C58 C59 C60 2.7(13) . . . . ?
C56 C55 C60 C59 0.8(13) . . . . ?
C54 C55 C60 C59 -179.1(8) . . . . ?
C58 C59 C60 C55 -2.0(13) . . . . ?
C66 C61 C62 C63 1.4(14) . . . . ?
C61 C62 C63 C64 0.8(14) . . . . ?
C62 C63 C64 C65 -3.3(13) . . . . ?
C63 C64 C65 C66 3.7(12) . . . . ?
C64 C65 C66 C61 -1.6(13) . . . . ?
C64 C65 C66 C67 -178.1(8) . . . . ?
C62 C61 C66 C65 -1.0(14) . . . . ?
C62 C61 C66 C67 175.7(8) . . . . ?
C65 C66 C67 O9 -179.9(7) . . . . ?
C61 C66 C67 O9 3.5(11) . . . . ?
C65 C66 C67 C68 -16.4(12) . . . . ?
C61 C66 C67 C68 166.9(8) . . . . ?
O9 C67 C68 C69 -23.2(13) . . . . ?
C66 C67 C68 C69 175.5(7) . . . . ?
C67 C68 C69 O10 6.2(13) . . . . ?
C67 C68 C69 C70 -175.8(8) . . . . ?
O10 C69 C70 C75 -27.3(10) . . . . ?
C68 C69 C70 C75 154.6(8) . . . . ?
O10 C69 C70 C71 150.3(8) . . . . ?
C68 C69 C70 C71 -27.8(13) . . . . ?
C75 C70 C71 C72 3.6(13) . . . . ?
C69 C70 C71 C72 -173.8(8) . . . . ?
C70 C71 C72 C73 -2.4(13) . . . . ?
C71 C72 C73 C74 -0.2(13) . . . . ?
C72 C73 C74 C75 1.8(12) . . . . ?
C71 C70 C75 C74 -2.1(13) . . . . ?
C69 C70 C75 C74 175.6(7) . . . . ?
C73 C74 C75 C70 -0.7(12) . . . . ?
C81 C76 C77 C78 -5.0(12) . . . . ?
C76 C77 C78 C79 6.2(13) . . . . ?
C77 C78 C79 C80 -5.3(13) . . . . ?
C78 C79 C80 C81 2.8(13) . . . . ?
C79 C80 C81 C76 -1.4(10) . . . . ?
C79 C80 C81 C82 -176.7(6) . . . . ?
C77 C76 C81 C80 2.6(10) . . . . ?
C77 C76 C81 C82 178.2(6) . . . . ?
C80 C81 C82 O11 -179.8(7) . . . . ?
C76 C81 C82 O11 4.8(10) . . . . ?
C80 C81 C82 C83 -10.8(12) . . . . ?
C76 C81 C82 C83 173.8(7) . . . . ?
O11 C82 C83 C84 -20.0(14) . . . . ?
C81 C82 C83 C84 174.3(7) . . . . ?
C82 C83 C84 O12 23.6(12) . . . . ?
C82 C83 C84 C85 -173.1(7) . . . . ?
O12 C84 C85 C90 -4.0(11) . . . . ?
C83 C84 C85 C90 -169.1(8) . . . . ?
O12 C84 C85 C86 171.9(8) . . . . ?
C83 C84 C85 C86 6.8(12) . . . . ?
C90 C85 C86 C87 2.4(13) . . . . ?
C84 C85 C86 C87 -173.6(8) . . . . ?
C85 C86 C87 C88 -2.3(13) . . . . ?
C86 C87 C88 C89 1.8(12) . . . . ?
C87 C88 C89 C90 -1.4(12) . . . . ?
C86 C85 C90 C89 -1.9(13) . . . . ?
C84 C85 C90 C89 174.3(7) . . . . ?
C88 C89 C90 C85 1.5(13) . . . . ?
C91 C93 C94 C99 -164.3(7) . . . . ?
C96 C93 C94 C99 81.4(7) . . . . ?
C92 C93 C94 C99 -36.6(10) . . . . ?
C91 C93 C94 C95 87.0(8) . . . . ?
C96 C93 C94 C95 -27.2(6) . . . . ?
C92 C93 C94 C95 -145.3(8) . . . . ?
C93 C94 C95 C96 27.3(6) . . . . ?
C99 C94 C95 C96 -82.8(7) . . . . ?
C94 C95 C96 C97 83.7(7) . . . . ?
C94 C95 C96 C93 -26.0(6) . . . . ?
C94 C93 C96 C97 -78.1(7) . . . . ?
C91 C93 C96 C97 167.5(7) . . . . ?
C92 C93 C96 C97 45.2(9) . . . . ?
C94 C93 C96 C95 27.1(6) . . . . ?
C91 C93 C96 C95 -87.2(7) . . . . ?
C92 C93 C96 C95 150.4(7) . . . . ?
C95 C96 C97 C98 -45.3(10) . . . . ?
C93 C96 C97 C98 44.8(10) . . . . ?
C95 C96 C97 C102 136.3(8) . . . . ?
C93 C96 C97 C102 -133.6(8) . . . . ?
C102 C97 C98 C100 3.5(13) . . . . ?
C96 C97 C98 C100 -175.0(8) . . . . ?
C102 C97 C98 C99 173.5(8) . . . . ?
C96 C97 C98 C99 -4.9(11) . . . . ?
C93 C94 C99 C98 -51.9(10) . . . . ?
C95 C94 C99 C98 42.2(10) . . . . ?
C100 C98 C99 C94 177.1(8) . . . . ?
C97 C98 C99 C94 6.9(11) . . . . ?
C97 C98 C100 C101 -3.4(12) . . . . ?
C99 C98 C100 C101 -173.1(7) . . . . ?
C98 C100 C101 N1 1.3(12) . . . . ?
C98 C100 C101 C103 -175.5(8) . . . . ?
C98 C97 C102 N1 -1.1(13) . . . . ?
C96 C97 C102 N1 177.3(8) . . . . ?
N1 C101 C103 N2 0.9(11) . . . . ?
C100 C101 C103 N2 178.0(7) . . . . ?
N1 C101 C103 C104 -173.0(8) . . . . ?
C100 C101 C103 C104 4.1(13) . . . . ?
N2 C103 C104 N3 -3.6(13) . . . . ?
C101 C103 C104 N3 169.9(8) . . . . ?
N3 C105 C106 N2 -6.2(13) . . . . ?
C107 C105 C106 N2 168.2(9) . . . . ?
N3 C105 C107 C108 -174.5(9) . . . . ?
C106 C105 C107 C108 11.0(15) . . . . ?
N3 C105 C107 N4 4.2(13) . . . . ?
C106 C105 C107 N4 -170.3(9) . . . . ?
N4 C107 C108 C109 -0.6(16) . . . . ?
C105 C107 C108 C109 178.0(9) . . . . ?
C107 C108 C109 C110 1.0(14) . . . . ?
C107 C108 C109 C112 177.9(9) . . . . ?
C108 C109 C110 C111 -2.7(14) . . . . ?
C112 C109 C110 C111 180.0(8) . . . . ?
C108 C109 C110 C115 -175.9(8) . . . . ?
C112 C109 C110 C115 6.8(12) . . . . ?
C109 C110 C111 N4 4.1(14) . . . . ?
C115 C110 C111 N4 177.9(8) . . . . ?
C110 C109 C112 C113 -12.6(11) . . . . ?
C108 C109 C112 C113 170.3(9) . . . . ?
C109 C112 C113 C114 58.2(9) . . . . ?
C109 C112 C113 C116 -35.6(10) . . . . ?
C116 C113 C114 C115 21.5(6) . . . . ?
C112 C113 C114 C115 -87.6(6) . . . . ?
C109 C110 C115 C114 -45.6(11) . . . . ?
C111 C110 C115 C114 141.0(8) . . . . ?
C109 C110 C115 C116 46.0(11) . . . . ?
C111 C110 C115 C116 -127.4(8) . . . . ?
C113 C114 C115 C110 82.5(7) . . . . ?
C113 C114 C115 C116 -21.1(6) . . . . ?
C114 C113 C116 C117 -148.4(7) . . . . ?
C112 C113 C116 C117 -48.8(10) . . . . ?
C114 C113 C116 C118 85.7(8) . . . . ?
C112 C113 C116 C118 -174.7(7) . . . . ?
C114 C113 C116 C115 -21.4(6) . . . . ?
C112 C113 C116 C115 78.2(7) . . . . ?
C110 C115 C116 C113 -82.0(7) . . . . ?
C114 C115 C116 C113 21.0(6) . . . . ?
C110 C115 C116 C117 40.3(12) . . . . ?
C114 C115 C116 C117 143.3(9) . . . . ?
C110 C115 C116 C118 170.8(7) . . . . ?
C114 C115 C116 C118 -86.2(7) . . . . ?
C97 C102 N1 C101 -1.0(12) . . . . ?
C97 C102 N1 Tb2 -160.0(6) . . . . ?
C100 C101 N1 C102 0.8(12) . . . . ?
C103 C101 N1 C102 177.8(7) . . . . ?
C100 C101 N1 Tb2 159.6(6) . . . . ?
C103 C101 N1 Tb2 -23.4(9) . . . . ?
C104 C103 N2 C106 0.1(12) . . . . ?
C101 C103 N2 C106 -173.8(7) . . . . ?
C104 C103 N2 Tb2 -164.4(6) . . . . ?
C101 C103 N2 Tb2 21.7(10) . . . . ?
C105 C106 N2 C103 4.9(12) . . . . ?
C105 C106 N2 Tb2 169.1(6) . . . . ?
C106 C105 N3 C104 2.4(13) . . . . ?
C107 C105 N3 C104 -172.3(8) . . . . ?
C106 C105 N3 Tb1 -176.8(6) . . . . ?
C107 C105 N3 Tb1 8.4(11) . . . . ?
C103 C104 N3 C105 2.4(13) . . . . ?
C103 C104 N3 Tb1 -178.4(6) . . . . ?
C110 C111 N4 C107 -3.7(14) . . . . ?
C110 C111 N4 Tb1 -166.0(7) . . . . ?
C108 C107 N4 C111 2.0(16) . . . . ?
C105 C107 N4 C111 -176.7(8) . . . . ?
C108 C107 N4 Tb1 163.1(8) . . . . ?
C105 C107 N4 Tb1 -15.6(12) . . . . ?
C8 C7 O1 Tb1 7.2(16) . . . . ?
C6 C7 O1 Tb1 -174.1(4) . . . . ?
C8 C9 O2 Tb1 2.6(12) . . . . ?
C10 C9 O2 Tb1 -179.5(5) . . . . ?
C23 C22 O3 Tb1 0.8(12) . . . . ?
C21 C22 O3 Tb1 -176.9(4) . . . . ?
C23 C24 O4 Tb1 43.4(11) . . . . ?
C25 C24 O4 Tb1 -151.6(5) . . . . ?
C38 C37 O5 Tb1 -7.9(13) . . . . ?
C36 C37 O5 Tb1 167.9(4) . . . . ?
C38 C39 O6 Tb1 7.2(12) . . . . ?
C40 C39 O6 Tb1 -169.9(4) . . . . ?
C53 C52 O7 Tb2 33.5(11) . . . . ?
C51 C52 O7 Tb2 -146.5(5) . . . . ?
C53 C54 O8 Tb2 -31.6(12) . . . . ?
C55 C54 O8 Tb2 155.6(5) . . . . ?
C68 C67 O9 Tb2 2.7(12) . . . . ?
C66 C67 O9 Tb2 164.3(4) . . . . ?
C68 C69 O10 Tb2 28.9(10) . . . . ?
C70 C69 O10 Tb2 -149.1(5) . . . . ?
C83 C82 O11 Tb2 14.9(14) . . . . ?
C81 C82 O11 Tb2 -178.1(5) . . . . ?
C83 C84 O12 Tb2 -25.1(12) . . . . ?
C85 C84 O12 Tb2 171.6(5) . . . . ?

_refine_diff_density_max         0.912
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.090

