# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 2293113'
loop_
_audit_author_name
_audit_author_address
'Yoji Horii'
;Nara Womens University
Japan
;
_audit_update_record             
;
2023-09-06 deposited with the CCDC.	2023-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C82 H60 Cl4 N16 O8 Tb'
_chemical_formula_weight         1698.18

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'
Cl Cl 0.1484 0.1585 '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/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   13.9287(4)
_cell_length_b                   18.9066(4)
_cell_length_c                   30.4607(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.075(3)
_cell_angle_gamma                90
_cell_volume                     8016.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    153

_cell_measurement_reflns_used    24250

_cell_measurement_theta_min      1.9090

_cell_measurement_theta_max      31.8730


_exptl_crystal_description       block

_exptl_crystal_colour            black

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_F_000             3444
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10

_exptl_crystal_size_mid          0.05

_exptl_crystal_size_min          0.01

_exptl_absorpt_coefficient_mu    1.081
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.84981

_exptl_absorpt_correction_T_max  1.00000

_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'

_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            87916
_diffrn_reflns_av_unetI/netI     0.0935
_diffrn_reflns_av_R_equivalents  0.1116
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.718
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             18421
_reflns_number_gt                11330
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 Structure factors included contributions from the .fab file.

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

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    ?

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'

_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;

_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)+(0.0567P)²+6.8786P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    ?

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18421
_refine_ls_number_parameters     1008
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.1332
_refine_ls_wR_factor_gt          0.1148
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_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
Tb1 Tb 0.77206(2) 0.24787(2) 0.59796(2) 0.01331(6) Uani 1 1 d . . . . .
N1 N 0.9368(3) 0.2934(2) 0.59354(13) 0.0163(9) Uani 1 1 d . . . . .
N2 N 0.7649(3) 0.3445(2) 0.54514(13) 0.0167(9) Uani 1 1 d . . . . .
N3 N 0.7044(3) 0.1990(2) 0.52934(13) 0.0179(9) Uani 1 1 d . . . . .
N4 N 0.8746(3) 0.1485(2) 0.57990(13) 0.0164(9) Uani 1 1 d . . . . .
C1 C 1.0140(3) 0.2607(2) 0.61367(15) 0.0150(10) Uani 1 1 d . . . . .
C2 C 1.0818(4) 0.3130(3) 0.63027(17) 0.0249(12) Uani 1 1 d . . . . .
H2 H 1.139674 0.303885 0.646760 0.030 Uiso 1 1 calc R U . . .
C3 C 0.9047(4) 0.4710(2) 0.72215(16) 0.0201(11) Uani 1 1 d . . . . .
H3 H 0.958942 0.450227 0.736944 0.024 Uiso 1 1 calc R U . . .
C4 C 0.8821(4) 0.5427(3) 0.72744(18) 0.0238(12) Uani 1 1 d . . . . .
C5 C 0.7997(4) 0.5722(2) 0.70574(17) 0.0210(11) Uani 1 1 d . . . . .
C6 C 0.7395(3) 0.5320(2) 0.67894(16) 0.0187(11) Uani 1 1 d . . . . .
H6 H 0.683872 0.551773 0.664720 0.022 Uiso 1 1 calc R U . . .
C7 C 0.4233(4) 0.4325(3) 0.59648(16) 0.0192(11) Uani 1 1 d . . . . .
H7 H 0.446857 0.476042 0.608093 0.023 Uiso 1 1 calc R U . . .
C8 C 0.3286(3) 0.4256(2) 0.58085(16) 0.0183(11) Uani 1 1 d . . . . .
C9 C 0.2972(3) 0.3616(3) 0.55981(17) 0.0196(11) Uani 1 1 d . . . . .
C10 C 0.3549(3) 0.3016(3) 0.56034(16) 0.0177(10) Uani 1 1 d . . . . .
H10 H 0.332141 0.257895 0.548603 0.021 Uiso 1 1 calc R U . . .
C11 C 0.4603(4) 0.0324(3) 0.60536(16) 0.0207(11) Uani 1 1 d . . . . .
H11 H 0.407925 0.053875 0.589539 0.025 Uiso 1 1 calc R U . . .
C12 C 0.4542(4) -0.0362(3) 0.62082(18) 0.0226(11) Uani 1 1 d . . . . .
C13 C 0.5341(4) -0.0690(3) 0.64249(18) 0.0262(12) Uani 1 1 d . . . . .
C14 C 0.6179(4) -0.0312(3) 0.65166(18) 0.0251(12) Uani 1 1 d . . . . .
H14 H 0.670620 -0.052172 0.667521 0.030 Uiso 1 1 calc R U . . .
C15 C 0.9351(3) 0.0660(3) 0.74138(16) 0.0186(11) Uani 1 1 d . . . . .
H15 H 0.904711 0.021426 0.737111 0.022 Uiso 1 1 calc R U . . .
C16 C 1.0137(3) 0.0739(3) 0.77060(16) 0.0206(11) Uani 1 1 d . . . . .
C17 C 1.0585(4) 0.1411(3) 0.77716(17) 0.0232(11) Uani 1 1 d . . . . .
C18 C 1.0234(4) 0.2005(3) 0.75515(16) 0.0212(11) Uani 1 1 d . . . . .
H18 H 1.052059 0.245573 0.759821 0.025 Uiso 1 1 calc R U . . .
O1 O 0.9330(3) 0.58897(18) 0.75221(14) 0.0361(10) Uani 1 1 d . . . . .
C19 C 1.0259(4) 0.5669(3) 0.7688(2) 0.0403(16) Uani 1 1 d . . . . .
H19 H 1.018849 0.525612 0.787939 0.060 Uiso 1 1 calc R U . . .
H19A H 1.056214 0.605526 0.785669 0.060 Uiso 1 1 calc R U . . .
H19B H 1.066053 0.554303 0.744249 0.060 Uiso 1 1 calc R U . . .
O2 O 0.7887(3) 0.64253(17) 0.71322(13) 0.0301(9) Uani 1 1 d . . . . .
C20 C 0.7178(4) 0.6782(3) 0.68742(19) 0.0314(14) Uani 1 1 d . . . . .
H20 H 0.728461 0.669720 0.656235 0.047 Uiso 1 1 calc R U . . .
H20A H 0.721594 0.729106 0.693426 0.047 Uiso 1 1 calc R U . . .
H20B H 0.654079 0.660699 0.694670 0.047 Uiso 1 1 calc R U . . .
O3 O 0.2608(2) 0.47658(18) 0.58409(12) 0.0235(8) Uani 1 1 d . . . . .
C21 C 0.2839(4) 0.5350(3) 0.61204(19) 0.0333(15) Uani 1 1 d . . . . .
H21 H 0.306477 0.517548 0.640898 0.050 Uiso 1 1 calc R U . . .
H21A H 0.226531 0.564260 0.615390 0.050 Uiso 1 1 calc R U . . .
H21B H 0.334458 0.563372 0.599080 0.050 Uiso 1 1 calc R U . . .
O4 O 0.2083(2) 0.36627(18) 0.54050(12) 0.0252(8) Uani 1 1 d . . . . .
C22 C 0.1736(4) 0.3067(3) 0.5159(2) 0.0356(15) Uani 1 1 d . . . . .
H22 H 0.219950 0.294214 0.493705 0.053 Uiso 1 1 calc R U . . .
H22A H 0.111775 0.318560 0.501309 0.053 Uiso 1 1 calc R U . . .
H22B H 0.165205 0.266548 0.535688 0.053 Uiso 1 1 calc R U . . .
O5 O 0.3747(3) -0.07789(18) 0.61753(13) 0.0311(9) Uani 1 1 d . . . . .
C23 C 0.2870(4) -0.0452(3) 0.6035(2) 0.0339(15) Uani 1 1 d . . . . .
H23 H 0.278428 -0.001362 0.620129 0.051 Uiso 1 1 calc R U . . .
H23A H 0.233432 -0.077326 0.608694 0.051 Uiso 1 1 calc R U . . .
H23B H 0.288793 -0.034250 0.572123 0.051 Uiso 1 1 calc R U . . .
O6 O 0.5186(3) -0.13664(19) 0.65490(14) 0.0387(11) Uani 1 1 d . . . . .
C24 C 0.5965(4) -0.1711(3) 0.6780(2) 0.0366(15) Uani 1 1 d . . . . .
H24 H 0.653088 -0.171005 0.659851 0.055 Uiso 1 1 calc R U . . .
H24A H 0.578386 -0.219936 0.684546 0.055 Uiso 1 1 calc R U . . .
H24B H 0.611328 -0.145841 0.705550 0.055 Uiso 1 1 calc R U . . .
O7 O 1.0560(3) 0.02108(18) 0.79438(12) 0.0302(9) Uani 1 1 d . . . . .
C25 C 1.0178(4) -0.0492(3) 0.78710(19) 0.0314(14) Uani 1 1 d . . . . .
H25 H 0.950722 -0.050655 0.795669 0.047 Uiso 1 1 calc R U . . .
H25A H 1.055563 -0.083311 0.804760 0.047 Uiso 1 1 calc R U . . .
H25B H 1.021342 -0.061385 0.755919 0.047 Uiso 1 1 calc R U . . .
O8 O 1.1363(3) 0.14044(19) 0.80540(12) 0.0308(9) Uani 1 1 d . . . . .
C26 C 1.1887(4) 0.2054(3) 0.8104(2) 0.0465(18) Uani 1 1 d . . . . .
H26 H 1.210415 0.220872 0.781752 0.070 Uiso 1 1 calc R U . . .
H26A H 1.244501 0.197923 0.830427 0.070 Uiso 1 1 calc R U . . .
H26B H 1.147007 0.241649 0.822587 0.070 Uiso 1 1 calc R U . . .
C27 C 1.0979(5) 0.7744(3) 0.5295(2) 0.0447(17) Uani 1 1 d . . . . .
H27 H 1.133121 0.771965 0.501923 0.054 Uiso 1 1 calc R U . . .
H27A H 1.057270 0.731651 0.531226 0.054 Uiso 1 1 calc R U . . .
Cl1 Cl 1.02451(18) 0.84943(13) 0.52838(8) 0.0888(8) Uani 1 1 d . . . . .
Cl2 Cl 1.18061(14) 0.77522(12) 0.57416(7) 0.0689(6) Uani 1 1 d . . . . .
C28 C 0.8910(4) 0.7520(3) 0.78238(18) 0.0334(12) Uani 1 1 d . . . . .
H28 H 0.855959 0.750907 0.810061 0.040 Uiso 1 1 calc R U . . .
H28A H 0.880072 0.706332 0.767137 0.040 Uiso 1 1 calc R U . . .
Cl3 Cl 0.84540(12) 0.82150(8) 0.74878(5) 0.0410(4) Uani 1 1 d . . . . .
Cl4 Cl 1.01483(11) 0.76243(8) 0.79469(6) 0.0511(5) Uani 1 1 d . . . . .
C29 C 1.0478(4) 0.3769(3) 0.61808(17) 0.0239(12) Uani 1 1 d . . . . .
H29 H 1.077543 0.421290 0.623833 0.029 Uiso 1 1 calc R U . . .
C30 C 0.9572(4) 0.3650(3) 0.59450(17) 0.0186(11) Uani 1 1 d . . . . .
C31 C 0.9016(4) 0.4178(3) 0.57394(16) 0.0190(11) Uani 1 1 d . . . . .
C32 C 0.8146(4) 0.4076(3) 0.54906(16) 0.0195(11) Uani 1 1 d . . . . .
C33 C 0.7679(4) 0.4612(3) 0.52179(17) 0.0226(12) Uani 1 1 d . . . . .
H33 H 0.787438 0.509003 0.518815 0.027 Uiso 1 1 calc R U . . .
C34 C 0.6918(4) 0.4303(3) 0.50159(16) 0.0208(11) Uani 1 1 d . . . . .
H34 H 0.646746 0.452488 0.481873 0.025 Uiso 1 1 calc R U . . .
C35 C 0.6907(4) 0.3565(3) 0.51538(16) 0.0172(11) Uani 1 1 d . . . . .
C36 C 0.6284(3) 0.3056(3) 0.49667(15) 0.0173(11) Uani 1 1 d . . . . .
C37 C 0.6367(3) 0.2314(2) 0.50273(16) 0.0169(11) Uani 1 1 d . . . . .
C38 C 0.5813(4) 0.1798(3) 0.47879(17) 0.0228(12) Uani 1 1 d . . . . .
H38 H 0.529460 0.188905 0.458472 0.027 Uiso 1 1 calc R U . . .
C39 C 0.6165(4) 0.1157(3) 0.49044(16) 0.0227(11) Uani 1 1 d . . . . .
H39 H 0.592964 0.071247 0.480309 0.027 Uiso 1 1 calc R U . . .
C40 C 0.6958(3) 0.1270(3) 0.52083(16) 0.0178(11) Uani 1 1 d . . . . .
C41 C 0.7587(3) 0.0739(3) 0.53684(16) 0.0181(11) Uani 1 1 d . . . . .
C42 C 0.8420(4) 0.0845(2) 0.56375(16) 0.0184(11) Uani 1 1 d . . . . .
C43 C 0.9105(4) 0.0295(3) 0.57557(17) 0.0230(12) Uani 1 1 d . . . . .
H43 H 0.903930 -0.019462 0.569257 0.028 Uiso 1 1 calc R U . . .
C44 C 0.9845(4) 0.0602(3) 0.59689(17) 0.0241(12) Uani 1 1 d . . . . .
H44 H 1.040641 0.037117 0.608336 0.029 Uiso 1 1 calc R U . . .
C45 C 0.9638(4) 0.1354(3) 0.59944(17) 0.0195(12) Uani 1 1 d . . . . .
C46 C 1.0276(3) 0.1865(3) 0.61674(16) 0.0173(10) Uani 1 1 d . . . . .
C47 C 0.9389(4) 0.4923(3) 0.57450(16) 0.0219(12) Uani 1 1 d . . . . .
C48 C 0.8841(4) 0.5469(3) 0.59089(18) 0.0307(13) Uani 1 1 d . . . . .
H48 H 0.823990 0.536843 0.603253 0.037 Uiso 1 1 calc R U . . .
N5 N 1.0005(4) 0.6336(2) 0.57248(17) 0.0388(13) Uani 1 1 d . . . . .
C49 C 0.5547(4) 0.3311(3) 0.46387(17) 0.0196(11) Uani 1 1 d . . . . .
N6 N 0.4208(4) 0.3830(3) 0.40000(16) 0.0371(13) Uani 1 1 d . . . . .
C50 C 0.7455(4) 0.0009(3) 0.51873(17) 0.0222(12) Uani 1 1 d . . . . .
N7 N 0.7247(3) -0.1348(2) 0.48153(17) 0.0359(12) Uani 1 1 d . . . . .
C51 C 0.9168(5) 0.6161(3) 0.5893(2) 0.0379(15) Uani 1 1 d . . . . .
H51 H 0.877828 0.652497 0.600695 0.046 Uiso 1 1 calc R U . . .
C52 C 1.0529(4) 0.5815(3) 0.55763(19) 0.0327(14) Uani 1 1 d . . . . .
H52 H 1.113030 0.593319 0.545782 0.039 Uiso 1 1 calc R U . . .
C53 C 1.0267(4) 0.5104(3) 0.55802(17) 0.0244(12) Uani 1 1 d . . . . .
H53 H 1.068333 0.475116 0.547210 0.029 Uiso 1 1 calc R U . . .
C54 C 0.4840(4) 0.3801(3) 0.47422(18) 0.0266(12) Uani 1 1 d . . . . .
H54 H 0.479428 0.396636 0.503512 0.032 Uiso 1 1 calc R U . . .
C55 C 0.4206(4) 0.4043(3) 0.4416(2) 0.0373(15) Uani 1 1 d . . . . .
H55 H 0.373973 0.438291 0.449403 0.045 Uiso 1 1 calc R U . . .
C56 C 0.4887(4) 0.3363(3) 0.39023(19) 0.0331(14) Uani 1 1 d . . . . .
H56 H 0.491015 0.320507 0.360690 0.040 Uiso 1 1 calc R U . . .
C57 C 0.5553(4) 0.3098(3) 0.42017(17) 0.0272(12) Uani 1 1 d . . . . .
H57 H 0.601910 0.276843 0.411018 0.033 Uiso 1 1 calc R U . . .
C58 C 0.6646(4) -0.0394(3) 0.52542(19) 0.0296(13) Uani 1 1 d . . . . .
H58 H 0.614854 -0.022146 0.543083 0.036 Uiso 1 1 calc R U . . .
C59 C 0.6574(4) -0.1061(3) 0.5056(2) 0.0372(15) Uani 1 1 d . . . . .
H59 H 0.600540 -0.132664 0.509742 0.045 Uiso 1 1 calc R U . . .
C60 C 0.8033(4) -0.0958(3) 0.47553(18) 0.0281(13) Uani 1 1 d . . . . .
H60 H 0.853092 -0.115267 0.458766 0.034 Uiso 1 1 calc R U . . .
C61 C 0.8154(4) -0.0278(3) 0.49282(17) 0.0234(12) Uani 1 1 d . . . . .
H61 H 0.871434 -0.001366 0.486829 0.028 Uiso 1 1 calc R U . . .
C62 C 1.1192(3) 0.1603(3) 0.63801(16) 0.0205(11) Uani 1 1 d . . . . .
C63 C 1.1188(4) 0.1118(3) 0.67218(16) 0.0242(12) Uani 1 1 d . . . . .
H63 H 1.059634 0.093924 0.682070 0.029 Uiso 1 1 calc R U . . .
C64 C 1.2049(4) 0.0893(3) 0.69191(19) 0.0389(16) Uani 1 1 d . . . . .
H64 H 1.202386 0.056937 0.715681 0.047 Uiso 1 1 calc R U . . .
N8 N 1.2906(4) 0.1106(3) 0.67944(18) 0.0452(14) Uani 1 1 d . . . . .
C65 C 1.2909(4) 0.1560(3) 0.6461(2) 0.0411(17) Uani 1 1 d . . . . .
H65 H 1.351250 0.171881 0.636317 0.049 Uiso 1 1 calc R U . . .
C66 C 1.2092(4) 0.1815(3) 0.62477(18) 0.0281(13) Uani 1 1 d . . . . .
H66 H 1.214382 0.213678 0.601005 0.034 Uiso 1 1 calc R U . . .
N9 N 0.7689(3) 0.3433(2) 0.65294(13) 0.0159(9) Uani 1 1 d . . . . .
N10 N 0.6069(3) 0.29223(19) 0.60520(13) 0.0158(9) Uani 1 1 d . . . . .
N11 N 0.6630(3) 0.1553(2) 0.62442(13) 0.0154(9) Uani 1 1 d . . . . .
N12 N 0.8234(3) 0.2064(2) 0.67214(12) 0.0146(8) Uani 1 1 d . . . . .
C67 C 0.8434(4) 0.3568(3) 0.68205(16) 0.0165(11) Uani 1 1 d . . . . .
C68 C 0.8445(3) 0.4319(2) 0.69444(16) 0.0175(10) Uani 1 1 d . . . . .
C69 C 0.7636(3) 0.4614(2) 0.67362(15) 0.0152(10) Uani 1 1 d . . . . .
N13 N 0.6327(3) 0.4142(2) 0.62740(13) 0.0158(9) Uani 1 1 d . . . . .
C70 C 0.5817(3) 0.3617(2) 0.60988(16) 0.0154(11) Uani 1 1 d . . . . .
C71 C 0.4821(3) 0.3735(2) 0.59449(15) 0.0159(10) Uani 1 1 d . . . . .
C72 C 0.4488(3) 0.3082(2) 0.57904(15) 0.0159(10) Uani 1 1 d . . . . .
C73 C 0.5256(3) 0.2575(3) 0.58935(14) 0.0158(10) Uani 1 1 d . . . . .
N14 N 0.5115(3) 0.1881(2) 0.58773(13) 0.0172(9) Uani 1 1 d . . . . .
C74 C 0.5733(3) 0.1425(3) 0.60645(16) 0.0156(11) Uani 1 1 d . . . . .
C75 C 0.5456(3) 0.0689(2) 0.61377(16) 0.0164(10) Uani 1 1 d . . . . .
C76 C 0.6222(4) 0.0382(2) 0.63688(17) 0.0201(11) Uani 1 1 d . . . . .
C77 C 0.6944(3) 0.0937(2) 0.64464(16) 0.0156(11) Uani 1 1 d . . . . .
N15 N 0.7703(3) 0.0840(2) 0.67101(13) 0.0178(9) Uani 1 1 d . . . . .
C78 C 0.8267(3) 0.1364(2) 0.68465(16) 0.0152(11) Uani 1 1 d . . . . .
C79 C 0.9030(3) 0.1256(3) 0.71875(16) 0.0167(10) Uani 1 1 d . . . . .
C80 C 0.9452(3) 0.1920(2) 0.72613(15) 0.0154(10) Uani 1 1 d . . . . .
C81 C 0.8904(3) 0.2418(3) 0.69811(15) 0.0177(10) Uani 1 1 d . . . . .
N16 N 0.9036(3) 0.3114(2) 0.70172(13) 0.0161(9) Uani 1 1 d . . . . .
C82 C 0.7180(4) 0.4044(2) 0.64826(16) 0.0178(11) 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
Tb1 N2 2.434(4) . ?
Tb1 N4 2.436(4) . ?
Tb1 N3 2.443(4) . ?
Tb1 N1 2.460(4) . ?
Tb1 N9 2.463(4) . ?
Tb1 N10 2.465(4) . ?
Tb1 N11 2.471(4) . ?
Tb1 N12 2.473(4) . ?
N1 C1 1.367(6) . ?
N1 C30 1.382(6) . ?
N2 C35 1.370(6) . ?
N2 C32 1.382(6) . ?
N3 C37 1.366(6) . ?
N3 C40 1.391(6) . ?
N4 C42 1.378(6) . ?
N4 C45 1.380(6) . ?
C1 C46 1.418(6) . ?
C1 C2 1.445(6) . ?
C2 C29 1.345(7) . ?
C3 C68 1.382(6) . ?
C3 C4 1.403(7) . ?
C4 O1 1.341(6) . ?
C4 C5 1.417(7) . ?
C5 O2 1.359(6) . ?
C5 C6 1.377(6) . ?
C6 C69 1.388(6) . ?
C7 C71 1.387(6) . ?
C7 C8 1.392(6) . ?
C8 O3 1.355(5) . ?
C8 C9 1.431(7) . ?
C9 O4 1.355(5) . ?
C9 C10 1.389(6) . ?
C10 C72 1.414(6) . ?
C11 C12 1.384(7) . ?
C11 C75 1.390(6) . ?
C12 O5 1.361(6) . ?
C12 C13 1.416(7) . ?
C13 O6 1.353(6) . ?
C13 C14 1.388(7) . ?
C14 C76 1.389(6) . ?
C15 C79 1.388(6) . ?
C15 C16 1.393(7) . ?
C16 O7 1.356(6) . ?
C16 C17 1.427(7) . ?
C17 O8 1.359(6) . ?
C17 C18 1.387(7) . ?
C18 C80 1.387(6) . ?
O1 C19 1.434(6) . ?
O2 C20 1.412(6) . ?
O3 C21 1.424(6) . ?
O4 C22 1.427(6) . ?
O5 C23 1.420(6) . ?
O6 C24 1.429(6) . ?
O7 C25 1.446(6) . ?
O8 C26 1.434(7) . ?
C27 Cl1 1.748(7) . ?
C27 Cl2 1.749(7) . ?
C28 Cl4 1.762(6) . ?
C28 Cl3 1.769(6) . ?
C29 C30 1.447(7) . ?
C30 C31 1.399(7) . ?
C31 C32 1.419(7) . ?
C31 C47 1.501(7) . ?
C32 C33 1.449(7) . ?
C33 C34 1.340(7) . ?
C34 C35 1.457(6) . ?
C35 C36 1.404(7) . ?
C36 C37 1.418(7) . ?
C36 C49 1.487(7) . ?
C37 C38 1.427(6) . ?
C38 C39 1.350(7) . ?
C39 C40 1.431(7) . ?
C40 C41 1.407(7) . ?
C41 C42 1.410(7) . ?
C41 C50 1.495(7) . ?
C42 C43 1.447(7) . ?
C43 C44 1.331(7) . ?
C44 C45 1.454(7) . ?
C45 C46 1.403(7) . ?
C46 C62 1.495(7) . ?
C47 C53 1.383(7) . ?
C47 C48 1.387(7) . ?
C48 C51 1.386(7) . ?
N5 C52 1.315(7) . ?
N5 C51 1.332(7) . ?
C49 C57 1.391(7) . ?
C49 C54 1.396(7) . ?
N6 C55 1.330(7) . ?
N6 C56 1.334(7) . ?
C50 C58 1.382(7) . ?
C50 C61 1.386(7) . ?
N7 C59 1.327(7) . ?
N7 C60 1.337(7) . ?
C52 C53 1.394(7) . ?
C54 C55 1.383(7) . ?
C56 C57 1.372(7) . ?
C58 C59 1.401(7) . ?
C60 C61 1.397(7) . ?
C62 C63 1.387(7) . ?
C62 C66 1.390(7) . ?
C63 C64 1.388(7) . ?
C64 N8 1.328(8) . ?
N8 C65 1.332(8) . ?
C65 C66 1.375(7) . ?
N9 C82 1.361(6) . ?
N9 C67 1.364(6) . ?
N10 C70 1.368(6) . ?
N10 C73 1.381(6) . ?
N11 C74 1.368(6) . ?
N11 C77 1.382(6) . ?
N12 C78 1.376(6) . ?
N12 C81 1.376(6) . ?
C67 N16 1.327(6) . ?
C67 C68 1.470(6) . ?
C68 C69 1.390(6) . ?
C69 C82 1.458(6) . ?
N13 C70 1.323(6) . ?
N13 C82 1.340(6) . ?
C70 C71 1.465(6) . ?
C71 C72 1.394(6) . ?
C72 C73 1.462(6) . ?
C73 N14 1.327(6) . ?
N14 C74 1.332(6) . ?
C74 C75 1.462(6) . ?
C75 C76 1.385(6) . ?
C76 C77 1.466(6) . ?
C77 N15 1.317(6) . ?
N15 C78 1.323(6) . ?
C78 C79 1.473(6) . ?
C79 C80 1.401(6) . ?
C80 C81 1.466(6) . ?
C81 N16 1.332(6) . ?

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
N2 Tb1 N4 116.10(13) . . ?
N2 Tb1 N3 73.31(13) . . ?
N4 Tb1 N3 74.12(13) . . ?
N2 Tb1 N1 73.55(13) . . ?
N4 Tb1 N1 72.65(13) . . ?
N3 Tb1 N1 114.68(13) . . ?
N2 Tb1 N9 84.18(13) . . ?
N4 Tb1 N9 138.05(12) . . ?
N3 Tb1 N9 147.44(13) . . ?
N1 Tb1 N9 79.65(13) . . ?
N2 Tb1 N10 77.75(13) . . ?
N4 Tb1 N10 147.08(12) . . ?
N3 Tb1 N10 82.69(13) . . ?
N1 Tb1 N10 139.55(12) . . ?
N9 Tb1 N10 69.53(12) . . ?
N2 Tb1 N11 137.40(13) . . ?
N4 Tb1 N11 84.26(13) . . ?
N3 Tb1 N11 77.79(13) . . ?
N1 Tb1 N11 148.39(12) . . ?
N9 Tb1 N11 105.69(13) . . ?
N10 Tb1 N11 67.99(12) . . ?
N2 Tb1 N12 147.76(13) . . ?
N4 Tb1 N12 78.99(13) . . ?
N3 Tb1 N12 138.73(13) . . ?
N1 Tb1 N12 85.52(13) . . ?
N9 Tb1 N12 67.84(12) . . ?
N10 Tb1 N12 105.42(13) . . ?
N11 Tb1 N12 68.78(12) . . ?
C1 N1 C30 106.0(4) . . ?
C1 N1 Tb1 122.5(3) . . ?
C30 N1 Tb1 122.2(3) . . ?
C35 N2 C32 106.1(4) . . ?
C35 N2 Tb1 125.1(3) . . ?
C32 N2 Tb1 125.6(3) . . ?
C37 N3 C40 106.0(4) . . ?
C37 N3 Tb1 125.1(3) . . ?
C40 N3 Tb1 123.9(3) . . ?
C42 N4 C45 106.0(4) . . ?
C42 N4 Tb1 124.7(3) . . ?
C45 N4 Tb1 124.5(3) . . ?
N1 C1 C46 125.3(4) . . ?
N1 C1 C2 109.9(4) . . ?
C46 C1 C2 124.7(4) . . ?
C29 C2 C1 107.4(4) . . ?
C68 C3 C4 116.9(4) . . ?
O1 C4 C3 125.3(4) . . ?
O1 C4 C5 114.2(4) . . ?
C3 C4 C5 120.5(4) . . ?
O2 C5 C6 124.7(4) . . ?
O2 C5 C4 113.6(4) . . ?
C6 C5 C4 121.7(4) . . ?
C5 C6 C69 117.0(4) . . ?
C71 C7 C8 117.6(4) . . ?
O3 C8 C7 124.3(4) . . ?
O3 C8 C9 115.6(4) . . ?
C7 C8 C9 120.1(4) . . ?
O4 C9 C10 125.3(4) . . ?
O4 C9 C8 113.5(4) . . ?
C10 C9 C8 121.2(4) . . ?
C9 C10 C72 117.3(4) . . ?
C12 C11 C75 117.7(4) . . ?
O5 C12 C11 125.3(5) . . ?
O5 C12 C13 113.8(4) . . ?
C11 C12 C13 120.9(4) . . ?
O6 C13 C14 124.9(5) . . ?
O6 C13 C12 114.4(5) . . ?
C14 C13 C12 120.6(4) . . ?
C13 C14 C76 117.8(5) . . ?
C79 C15 C16 117.5(5) . . ?
O7 C16 C15 125.4(4) . . ?
O7 C16 C17 113.7(4) . . ?
C15 C16 C17 121.0(4) . . ?
O8 C17 C18 124.9(5) . . ?
O8 C17 C16 114.5(4) . . ?
C18 C17 C16 120.6(5) . . ?
C80 C18 C17 118.0(5) . . ?
C4 O1 C19 117.4(4) . . ?
C5 O2 C20 117.1(4) . . ?
C8 O3 C21 116.9(4) . . ?
C9 O4 C22 117.6(4) . . ?
C12 O5 C23 117.3(4) . . ?
C13 O6 C24 116.2(4) . . ?
C16 O7 C25 116.4(4) . . ?
C17 O8 C26 116.8(4) . . ?
Cl1 C27 Cl2 112.2(4) . . ?
Cl4 C28 Cl3 111.6(3) . . ?
C2 C29 C30 106.8(4) . . ?
N1 C30 C31 125.4(5) . . ?
N1 C30 C29 109.7(4) . . ?
C31 C30 C29 124.8(4) . . ?
C30 C31 C32 126.2(5) . . ?
C30 C31 C47 118.7(4) . . ?
C32 C31 C47 115.0(4) . . ?
N2 C32 C31 125.4(4) . . ?
N2 C32 C33 109.9(4) . . ?
C31 C32 C33 124.6(4) . . ?
C34 C33 C32 106.9(4) . . ?
C33 C34 C35 107.5(4) . . ?
N2 C35 C36 126.5(4) . . ?
N2 C35 C34 109.5(4) . . ?
C36 C35 C34 123.6(4) . . ?
C35 C36 C37 125.4(4) . . ?
C35 C36 C49 116.8(4) . . ?
C37 C36 C49 117.4(4) . . ?
N3 C37 C36 124.9(4) . . ?
N3 C37 C38 110.2(4) . . ?
C36 C37 C38 124.7(4) . . ?
C39 C38 C37 107.2(4) . . ?
C38 C39 C40 107.5(4) . . ?
N3 C40 C41 125.8(4) . . ?
N3 C40 C39 109.0(4) . . ?
C41 C40 C39 125.0(4) . . ?
C40 C41 C42 126.1(4) . . ?
C40 C41 C50 117.6(4) . . ?
C42 C41 C50 115.6(4) . . ?
N4 C42 C41 125.9(4) . . ?
N4 C42 C43 109.6(4) . . ?
C41 C42 C43 124.4(4) . . ?
C44 C43 C42 107.6(4) . . ?
C43 C44 C45 107.4(4) . . ?
N4 C45 C46 125.9(4) . . ?
N4 C45 C44 109.3(4) . . ?
C46 C45 C44 124.7(5) . . ?
C45 C46 C1 125.2(4) . . ?
C45 C46 C62 117.0(4) . . ?
C1 C46 C62 117.8(4) . . ?
C53 C47 C48 116.9(5) . . ?
C53 C47 C31 122.5(5) . . ?
C48 C47 C31 120.5(5) . . ?
C51 C48 C47 120.3(6) . . ?
C52 N5 C51 116.8(5) . . ?
C57 C49 C54 115.9(5) . . ?
C57 C49 C36 121.4(5) . . ?
C54 C49 C36 122.6(5) . . ?
C55 N6 C56 116.0(5) . . ?
C58 C50 C61 117.5(5) . . ?
C58 C50 C41 123.0(5) . . ?
C61 C50 C41 119.5(5) . . ?
C59 N7 C60 116.7(5) . . ?
N5 C51 C48 122.7(6) . . ?
N5 C52 C53 124.7(5) . . ?
C47 C53 C52 118.5(5) . . ?
C55 C54 C49 119.7(5) . . ?
N6 C55 C54 124.1(6) . . ?
N6 C56 C57 124.1(5) . . ?
C56 C57 C49 120.2(5) . . ?
C50 C58 C59 118.6(5) . . ?
N7 C59 C58 124.4(5) . . ?
N7 C60 C61 122.9(5) . . ?
C50 C61 C60 119.8(5) . . ?
C63 C62 C66 115.9(5) . . ?
C63 C62 C46 121.2(5) . . ?
C66 C62 C46 122.9(5) . . ?
C62 C63 C64 120.0(5) . . ?
N8 C64 C63 123.7(6) . . ?
C64 N8 C65 116.2(5) . . ?
N8 C65 C66 124.1(6) . . ?
C65 C66 C62 120.1(6) . . ?
C82 N9 C67 106.9(4) . . ?
C82 N9 Tb1 125.0(3) . . ?
C67 N9 Tb1 123.2(3) . . ?
C70 N10 C73 106.4(4) . . ?
C70 N10 Tb1 125.5(3) . . ?
C73 N10 Tb1 124.2(3) . . ?
C74 N11 C77 107.4(4) . . ?
C74 N11 Tb1 124.0(3) . . ?
C77 N11 Tb1 123.7(3) . . ?
C78 N12 C81 107.1(4) . . ?
C78 N12 Tb1 124.3(3) . . ?
C81 N12 Tb1 122.6(3) . . ?
N16 C67 N9 128.7(4) . . ?
N16 C67 C68 120.5(4) . . ?
N9 C67 C68 110.4(4) . . ?
C3 C68 C69 121.9(4) . . ?
C3 C68 C67 132.4(4) . . ?
C69 C68 C67 105.6(4) . . ?
C6 C69 C68 121.9(4) . . ?
C6 C69 C82 132.1(4) . . ?
C68 C69 C82 106.0(4) . . ?
C70 N13 C82 122.8(4) . . ?
N13 C70 N10 128.8(4) . . ?
N13 C70 C71 120.2(4) . . ?
N10 C70 C71 110.9(4) . . ?
C7 C71 C72 122.5(4) . . ?
C7 C71 C70 131.4(4) . . ?
C72 C71 C70 105.8(4) . . ?
C71 C72 C10 120.4(4) . . ?
C71 C72 C73 106.1(4) . . ?
C10 C72 C73 133.4(4) . . ?
N14 C73 N10 127.0(4) . . ?
N14 C73 C72 122.3(4) . . ?
N10 C73 C72 110.3(4) . . ?
C73 N14 C74 122.1(4) . . ?
N14 C74 N11 128.6(4) . . ?
N14 C74 C75 120.7(4) . . ?
N11 C74 C75 110.5(4) . . ?
C76 C75 C11 121.6(4) . . ?
C76 C75 C74 105.9(4) . . ?
C11 C75 C74 132.2(4) . . ?
C75 C76 C14 121.3(5) . . ?
C75 C76 C77 107.0(4) . . ?
C14 C76 C77 131.4(5) . . ?
N15 C77 N11 128.6(4) . . ?
N15 C77 C76 121.9(4) . . ?
N11 C77 C76 109.1(4) . . ?
C77 N15 C78 122.8(4) . . ?
N15 C78 N12 128.3(4) . . ?
N15 C78 C79 121.5(4) . . ?
N12 C78 C79 110.2(4) . . ?
C15 C79 C80 121.5(4) . . ?
C15 C79 C78 132.4(4) . . ?
C80 C79 C78 106.1(4) . . ?
C18 C80 C79 121.4(4) . . ?
C18 C80 C81 132.6(4) . . ?
C79 C80 C81 106.0(4) . . ?
N16 C81 N12 128.1(4) . . ?
N16 C81 C80 121.3(4) . . ?
N12 C81 C80 110.5(4) . . ?
C67 N16 C81 121.2(4) . . ?
N13 C82 N9 128.1(4) . . ?
N13 C82 C69 120.7(4) . . ?
N9 C82 C69 110.9(4) . . ?

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
C30 N1 C1 C46 -174.3(5) . . . . ?
Tb1 N1 C1 C46 38.5(6) . . . . ?
C30 N1 C1 C2 3.8(5) . . . . ?
Tb1 N1 C1 C2 -143.4(3) . . . . ?
N1 C1 C2 C29 -3.2(6) . . . . ?
C46 C1 C2 C29 175.0(5) . . . . ?
C68 C3 C4 O1 -178.6(5) . . . . ?
C68 C3 C4 C5 1.3(8) . . . . ?
O1 C4 C5 O2 1.5(7) . . . . ?
C3 C4 C5 O2 -178.5(5) . . . . ?
O1 C4 C5 C6 179.9(5) . . . . ?
C3 C4 C5 C6 -0.1(8) . . . . ?
O2 C5 C6 C69 177.5(5) . . . . ?
C4 C5 C6 C69 -0.8(8) . . . . ?
C71 C7 C8 O3 174.1(5) . . . . ?
C71 C7 C8 C9 -5.8(7) . . . . ?
O3 C8 C9 O4 9.6(6) . . . . ?
C7 C8 C9 O4 -170.6(4) . . . . ?
O3 C8 C9 C10 -170.0(5) . . . . ?
C7 C8 C9 C10 9.9(8) . . . . ?
O4 C9 C10 C72 175.0(5) . . . . ?
C8 C9 C10 C72 -5.5(7) . . . . ?
C75 C11 C12 O5 176.3(5) . . . . ?
C75 C11 C12 C13 -3.1(8) . . . . ?
O5 C12 C13 O6 1.9(7) . . . . ?
C11 C12 C13 O6 -178.5(5) . . . . ?
O5 C12 C13 C14 -174.6(5) . . . . ?
C11 C12 C13 C14 5.0(8) . . . . ?
O6 C13 C14 C76 -179.4(5) . . . . ?
C12 C13 C14 C76 -3.3(8) . . . . ?
C79 C15 C16 O7 -178.0(5) . . . . ?
C79 C15 C16 C17 0.6(7) . . . . ?
O7 C16 C17 O8 1.0(7) . . . . ?
C15 C16 C17 O8 -177.8(5) . . . . ?
O7 C16 C17 C18 -179.9(5) . . . . ?
C15 C16 C17 C18 1.3(8) . . . . ?
O8 C17 C18 C80 177.7(5) . . . . ?
C16 C17 C18 C80 -1.3(8) . . . . ?
C3 C4 O1 C19 10.8(8) . . . . ?
C5 C4 O1 C19 -169.1(5) . . . . ?
C6 C5 O2 C20 -8.3(8) . . . . ?
C4 C5 O2 C20 170.0(5) . . . . ?
C7 C8 O3 C21 -11.7(7) . . . . ?
C9 C8 O3 C21 168.1(5) . . . . ?
C10 C9 O4 C22 -5.0(8) . . . . ?
C8 C9 O4 C22 175.5(5) . . . . ?
C11 C12 O5 C23 -10.6(8) . . . . ?
C13 C12 O5 C23 168.9(5) . . . . ?
C14 C13 O6 C24 -1.9(8) . . . . ?
C12 C13 O6 C24 -178.2(5) . . . . ?
C15 C16 O7 C25 2.5(8) . . . . ?
C17 C16 O7 C25 -176.2(5) . . . . ?
C18 C17 O8 C26 -4.0(8) . . . . ?
C16 C17 O8 C26 175.1(5) . . . . ?
C1 C2 C29 C30 1.2(6) . . . . ?
C1 N1 C30 C31 173.8(5) . . . . ?
Tb1 N1 C30 C31 -38.8(7) . . . . ?
C1 N1 C30 C29 -3.1(6) . . . . ?
Tb1 N1 C30 C29 144.2(3) . . . . ?
C2 C29 C30 N1 1.1(6) . . . . ?
C2 C29 C30 C31 -175.8(5) . . . . ?
N1 C30 C31 C32 0.7(8) . . . . ?
C29 C30 C31 C32 177.2(5) . . . . ?
N1 C30 C31 C47 -174.1(5) . . . . ?
C29 C30 C31 C47 2.4(8) . . . . ?
C35 N2 C32 C31 -174.8(5) . . . . ?
Tb1 N2 C32 C31 24.8(7) . . . . ?
C35 N2 C32 C33 1.8(6) . . . . ?
Tb1 N2 C32 C33 -158.6(3) . . . . ?
C30 C31 C32 N2 7.6(8) . . . . ?
C47 C31 C32 N2 -177.4(5) . . . . ?
C30 C31 C32 C33 -168.4(5) . . . . ?
C47 C31 C32 C33 6.6(7) . . . . ?
N2 C32 C33 C34 -0.5(6) . . . . ?
C31 C32 C33 C34 176.1(5) . . . . ?
C32 C33 C34 C35 -0.9(6) . . . . ?
C32 N2 C35 C36 171.1(5) . . . . ?
Tb1 N2 C35 C36 -28.3(7) . . . . ?
C32 N2 C35 C34 -2.3(5) . . . . ?
Tb1 N2 C35 C34 158.2(3) . . . . ?
C33 C34 C35 N2 2.1(6) . . . . ?
C33 C34 C35 C36 -171.6(5) . . . . ?
N2 C35 C36 C37 -5.6(8) . . . . ?
C34 C35 C36 C37 167.0(5) . . . . ?
N2 C35 C36 C49 -178.1(5) . . . . ?
C34 C35 C36 C49 -5.5(7) . . . . ?
C40 N3 C37 C36 -171.6(5) . . . . ?
Tb1 N3 C37 C36 32.8(7) . . . . ?
C40 N3 C37 C38 3.0(6) . . . . ?
Tb1 N3 C37 C38 -152.6(3) . . . . ?
C35 C36 C37 N3 3.1(8) . . . . ?
C49 C36 C37 N3 175.6(4) . . . . ?
C35 C36 C37 C38 -170.7(5) . . . . ?
C49 C36 C37 C38 1.8(7) . . . . ?
N3 C37 C38 C39 -0.9(6) . . . . ?
C36 C37 C38 C39 173.7(5) . . . . ?
C37 C38 C39 C40 -1.6(6) . . . . ?
C37 N3 C40 C41 171.8(5) . . . . ?
Tb1 N3 C40 C41 -32.2(7) . . . . ?
C37 N3 C40 C39 -4.0(5) . . . . ?
Tb1 N3 C40 C39 152.0(3) . . . . ?
C38 C39 C40 N3 3.5(6) . . . . ?
C38 C39 C40 C41 -172.3(5) . . . . ?
N3 C40 C41 C42 -1.0(8) . . . . ?
C39 C40 C41 C42 174.2(5) . . . . ?
N3 C40 C41 C50 -171.2(5) . . . . ?
C39 C40 C41 C50 3.9(8) . . . . ?
C45 N4 C42 C41 -172.3(5) . . . . ?
Tb1 N4 C42 C41 31.1(7) . . . . ?
C45 N4 C42 C43 3.0(5) . . . . ?
Tb1 N4 C42 C43 -153.6(3) . . . . ?
C40 C41 C42 N4 1.8(8) . . . . ?
C50 C41 C42 N4 172.2(5) . . . . ?
C40 C41 C42 C43 -172.9(5) . . . . ?
C50 C41 C42 C43 -2.4(7) . . . . ?
N4 C42 C43 C44 -2.3(6) . . . . ?
C41 C42 C43 C44 173.1(5) . . . . ?
C42 C43 C44 C45 0.6(6) . . . . ?
C42 N4 C45 C46 173.7(5) . . . . ?
Tb1 N4 C45 C46 -29.6(7) . . . . ?
C42 N4 C45 C44 -2.6(6) . . . . ?
Tb1 N4 C45 C44 154.0(3) . . . . ?
C43 C44 C45 N4 1.2(6) . . . . ?
C43 C44 C45 C46 -175.2(5) . . . . ?
N4 C45 C46 C1 -5.5(8) . . . . ?
C44 C45 C46 C1 170.3(5) . . . . ?
N4 C45 C46 C62 177.8(5) . . . . ?
C44 C45 C46 C62 -6.4(8) . . . . ?
N1 C1 C46 C45 0.2(8) . . . . ?
C2 C1 C46 C45 -177.7(5) . . . . ?
N1 C1 C46 C62 176.9(4) . . . . ?
C2 C1 C46 C62 -1.1(7) . . . . ?
C30 C31 C47 C53 57.0(7) . . . . ?
C32 C31 C47 C53 -118.3(6) . . . . ?
C30 C31 C47 C48 -124.6(6) . . . . ?
C32 C31 C47 C48 60.0(7) . . . . ?
C53 C47 C48 C51 1.7(8) . . . . ?
C31 C47 C48 C51 -176.7(5) . . . . ?
C35 C36 C49 C57 115.4(5) . . . . ?
C37 C36 C49 C57 -57.7(6) . . . . ?
C35 C36 C49 C54 -61.5(7) . . . . ?
C37 C36 C49 C54 125.4(5) . . . . ?
C40 C41 C50 C58 -65.4(7) . . . . ?
C42 C41 C50 C58 123.3(6) . . . . ?
C40 C41 C50 C61 112.5(5) . . . . ?
C42 C41 C50 C61 -58.8(6) . . . . ?
C52 N5 C51 C48 -1.0(9) . . . . ?
C47 C48 C51 N5 -0.1(9) . . . . ?
C51 N5 C52 C53 0.5(9) . . . . ?
C48 C47 C53 C52 -2.0(8) . . . . ?
C31 C47 C53 C52 176.3(5) . . . . ?
N5 C52 C53 C47 1.0(9) . . . . ?
C57 C49 C54 C55 -0.3(7) . . . . ?
C36 C49 C54 C55 176.8(5) . . . . ?
C56 N6 C55 C54 -1.4(9) . . . . ?
C49 C54 C55 N6 1.2(9) . . . . ?
C55 N6 C56 C57 0.6(9) . . . . ?
N6 C56 C57 C49 0.2(9) . . . . ?
C54 C49 C57 C56 -0.4(7) . . . . ?
C36 C49 C57 C56 -177.5(5) . . . . ?
C61 C50 C58 C59 -0.4(8) . . . . ?
C41 C50 C58 C59 177.5(5) . . . . ?
C60 N7 C59 C58 -1.2(9) . . . . ?
C50 C58 C59 N7 1.9(9) . . . . ?
C59 N7 C60 C61 -0.9(8) . . . . ?
C58 C50 C61 C60 -1.5(8) . . . . ?
C41 C50 C61 C60 -179.6(5) . . . . ?
N7 C60 C61 C50 2.3(8) . . . . ?
C45 C46 C62 C63 -55.8(7) . . . . ?
C1 C46 C62 C63 127.2(5) . . . . ?
C45 C46 C62 C66 123.2(5) . . . . ?
C1 C46 C62 C66 -53.8(7) . . . . ?
C66 C62 C63 C64 2.2(7) . . . . ?
C46 C62 C63 C64 -178.7(5) . . . . ?
C62 C63 C64 N8 -1.5(9) . . . . ?
C63 C64 N8 C65 0.1(9) . . . . ?
C64 N8 C65 C66 0.4(9) . . . . ?
N8 C65 C66 C62 0.4(9) . . . . ?
C63 C62 C66 C65 -1.7(7) . . . . ?
C46 C62 C66 C65 179.2(5) . . . . ?
C82 N9 C67 N16 169.1(5) . . . . ?
Tb1 N9 C67 N16 -34.9(7) . . . . ?
C82 N9 C67 C68 -4.2(6) . . . . ?
Tb1 N9 C67 C68 151.8(3) . . . . ?
C4 C3 C68 C69 -1.8(8) . . . . ?
C4 C3 C68 C67 -177.9(5) . . . . ?
N16 C67 C68 C3 6.5(9) . . . . ?
N9 C67 C68 C3 -179.6(5) . . . . ?
N16 C67 C68 C69 -170.0(5) . . . . ?
N9 C67 C68 C69 3.9(6) . . . . ?
C5 C6 C69 C68 0.3(7) . . . . ?
C5 C6 C69 C82 -179.8(5) . . . . ?
C3 C68 C69 C6 1.0(8) . . . . ?
C67 C68 C69 C6 178.0(5) . . . . ?
C3 C68 C69 C82 -178.9(5) . . . . ?
C67 C68 C69 C82 -1.9(5) . . . . ?
C82 N13 C70 N10 -7.4(8) . . . . ?
C82 N13 C70 C71 169.1(5) . . . . ?
C73 N10 C70 N13 173.8(5) . . . . ?
Tb1 N10 C70 N13 -27.9(7) . . . . ?
C73 N10 C70 C71 -3.0(5) . . . . ?
Tb1 N10 C70 C71 155.4(3) . . . . ?
C8 C7 C71 C72 -2.3(7) . . . . ?
C8 C7 C71 C70 -176.4(5) . . . . ?
N13 C70 C71 C7 -3.9(8) . . . . ?
N10 C70 C71 C7 173.2(5) . . . . ?
N13 C70 C71 C72 -178.7(4) . . . . ?
N10 C70 C71 C72 -1.7(6) . . . . ?
C7 C71 C72 C10 6.6(7) . . . . ?
C70 C71 C72 C10 -178.0(4) . . . . ?
C7 C71 C72 C73 -170.1(5) . . . . ?
C70 C71 C72 C73 5.3(5) . . . . ?
C9 C10 C72 C71 -2.5(7) . . . . ?
C9 C10 C72 C73 173.1(5) . . . . ?
C70 N10 C73 N14 -166.2(5) . . . . ?
Tb1 N10 C73 N14 35.1(6) . . . . ?
C70 N10 C73 C72 6.4(5) . . . . ?
Tb1 N10 C73 C72 -152.2(3) . . . . ?
C71 C72 C73 N14 165.6(4) . . . . ?
C10 C72 C73 N14 -10.5(8) . . . . ?
C71 C72 C73 N10 -7.5(5) . . . . ?
C10 C72 C73 N10 176.4(5) . . . . ?
N10 C73 N14 C74 7.7(8) . . . . ?
C72 C73 N14 C74 -164.2(4) . . . . ?
C73 N14 C74 N11 -9.3(8) . . . . ?
C73 N14 C74 C75 164.7(4) . . . . ?
C77 N11 C74 N14 172.5(5) . . . . ?
Tb1 N11 C74 N14 -31.8(7) . . . . ?
C77 N11 C74 C75 -2.0(5) . . . . ?
Tb1 N11 C74 C75 153.6(3) . . . . ?
C12 C11 C75 C76 -0.1(8) . . . . ?
C12 C11 C75 C74 -173.0(5) . . . . ?
N14 C74 C75 C76 -175.0(5) . . . . ?
N11 C74 C75 C76 0.1(6) . . . . ?
N14 C74 C75 C11 -1.3(8) . . . . ?
N11 C74 C75 C11 173.8(5) . . . . ?
C11 C75 C76 C14 1.7(8) . . . . ?
C74 C75 C76 C14 176.2(5) . . . . ?
C11 C75 C76 C77 -172.7(5) . . . . ?
C74 C75 C76 C77 1.8(5) . . . . ?
C13 C14 C76 C75 0.0(8) . . . . ?
C13 C14 C76 C77 173.0(5) . . . . ?
C74 N11 C77 N15 -169.9(5) . . . . ?
Tb1 N11 C77 N15 34.4(7) . . . . ?
C74 N11 C77 C76 3.1(5) . . . . ?
Tb1 N11 C77 C76 -152.6(3) . . . . ?
C75 C76 C77 N15 170.5(5) . . . . ?
C14 C76 C77 N15 -3.2(9) . . . . ?
C75 C76 C77 N11 -3.1(6) . . . . ?
C14 C76 C77 N11 -176.8(5) . . . . ?
N11 C77 N15 C78 4.7(8) . . . . ?
C76 C77 N15 C78 -167.6(5) . . . . ?
C77 N15 C78 N12 -5.8(8) . . . . ?
C77 N15 C78 C79 171.5(5) . . . . ?
C81 N12 C78 N15 174.5(5) . . . . ?
Tb1 N12 C78 N15 -32.5(7) . . . . ?
C81 N12 C78 C79 -3.0(5) . . . . ?
Tb1 N12 C78 C79 150.0(3) . . . . ?
C16 C15 C79 C80 -2.5(7) . . . . ?
C16 C15 C79 C78 176.8(5) . . . . ?
N15 C78 C79 C15 2.9(8) . . . . ?
N12 C78 C79 C15 -179.4(5) . . . . ?
N15 C78 C79 C80 -177.7(5) . . . . ?
N12 C78 C79 C80 0.0(5) . . . . ?
C17 C18 C80 C79 -0.6(7) . . . . ?
C17 C18 C80 C81 179.7(5) . . . . ?
C15 C79 C80 C18 2.5(8) . . . . ?
C78 C79 C80 C18 -176.9(4) . . . . ?
C15 C79 C80 C81 -177.7(4) . . . . ?
C78 C79 C80 C81 2.9(5) . . . . ?
C78 N12 C81 N16 -170.3(5) . . . . ?
Tb1 N12 C81 N16 36.1(6) . . . . ?
C78 N12 C81 C80 4.9(5) . . . . ?
Tb1 N12 C81 C80 -148.7(3) . . . . ?
C18 C80 C81 N16 -9.6(8) . . . . ?
C79 C80 C81 N16 170.6(4) . . . . ?
C18 C80 C81 N12 174.8(5) . . . . ?
C79 C80 C81 N12 -4.9(5) . . . . ?
N9 C67 N16 C81 -7.4(8) . . . . ?
C68 C67 N16 C81 165.3(5) . . . . ?
N12 C81 N16 C67 6.5(8) . . . . ?
C80 C81 N16 C67 -168.3(4) . . . . ?
C70 N13 C82 N9 4.3(8) . . . . ?
C70 N13 C82 C69 -169.1(5) . . . . ?
C67 N9 C82 N13 -170.9(5) . . . . ?
Tb1 N9 C82 N13 33.6(7) . . . . ?
C67 N9 C82 C69 3.0(6) . . . . ?
Tb1 N9 C82 C69 -152.5(3) . . . . ?
C6 C69 C82 N13 -6.0(9) . . . . ?
C68 C69 C82 N13 173.9(4) . . . . ?
C6 C69 C82 N9 179.5(5) . . . . ?
C68 C69 C82 N9 -0.6(6) . . . . ?

_refine_diff_density_max         0.824
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.118




_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   ?
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  graphite
_chemical_absolute_configuration ?
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2293114'
loop_
_audit_author_name
_audit_author_address
'Yoji Horii'
;Nara Womens University
Japan
;
_audit_update_record             
;
2023-09-06 deposited with the CCDC.	2023-11-24 downloaded from the CCDC.
;

_vrf_PLAT201_4                   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 4 Report
RESPONSE: Heavy thermal motions on the solvent molecule (hexane) prevent analysing anisotropically.
;
_vrf_PLAT220_4                   
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range       6.2 Ratio
RESPONSE: This alert stems from thermal motion on alkyl chains.
;
_vrf_PLAT360_4                   
;
PROBLEM: Short  C(sp3)-C(sp3) Bond  C77     - C78     .       1.30 Ang.
RESPONSE: This alert stems from thermal motion on the alkyl chain.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C100.79 H98.79 Cl3.58 N16 O8 Tb'
_chemical_formula_weight         1947.87

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.68090(10)
_cell_length_b                   17.4595(2)
_cell_length_c                   24.1597(2)
_cell_angle_alpha                69.7820(10)
_cell_angle_beta                 75.3100(10)
_cell_angle_gamma                70.6080(10)
_cell_volume                     4676.06(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    153

_cell_measurement_reflns_used    49670

_cell_measurement_theta_min      1.8170

_cell_measurement_theta_max      32.0620


_exptl_crystal_description       plate

_exptl_crystal_colour            black

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_F_000             2011
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.153

_exptl_crystal_size_mid          0.147

_exptl_crystal_size_min          0.074

_exptl_absorpt_coefficient_mu    0.925
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.91318

_exptl_absorpt_correction_T_max  1.00000

_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'

_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            51201
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.855
_diffrn_reflns_theta_max         27.499
_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             21343
_reflns_number_gt                19628
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    ?

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'

_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;

_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)+(0.0685P)²+9.2332P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    ?

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21343
_refine_ls_number_parameters     1185
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1256
_refine_ls_wR_factor_gt          0.1229
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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
Tb1 Tb 0.37786(2) 0.43955(2) 0.76170(2) 0.01872(5) Uani 1 1 d . . . . .
N1 N 0.2014(2) 0.45174(17) 0.73188(12) 0.0245(5) Uani 1 1 d . . . . .
N2 N 0.2366(2) 0.56034(16) 0.79011(12) 0.0237(5) Uani 1 1 d . . . . .
N3 N 0.3708(2) 0.41313(16) 0.86908(12) 0.0235(5) Uani 1 1 d . . . . .
N4 N 0.3342(2) 0.30362(16) 0.81264(12) 0.0234(5) Uani 1 1 d . . . . .
C1 C 0.1808(3) 0.3886(2) 0.71777(15) 0.0257(6) Uani 1 1 d . . . . .
C2 C 0.0944(3) 0.4256(2) 0.67958(18) 0.0354(8) Uani 1 1 d . . . . .
H2 H 0.066818 0.396219 0.662248 0.043 Uiso 1 1 calc R U . . .
C3 C 0.0608(3) 0.5091(2) 0.67334(18) 0.0366(8) Uani 1 1 d . . . . .
H3 H 0.004372 0.549851 0.651008 0.044 Uiso 1 1 calc R U . . .
C4 C 0.1264(3) 0.5258(2) 0.70688(15) 0.0266(6) Uani 1 1 d . . . . .
C5 C 0.1600(3) 0.6200(2) 0.75495(15) 0.0263(6) Uani 1 1 d . . . . .
C6 C 0.1335(3) 0.7006(2) 0.76700(18) 0.0340(8) Uani 1 1 d . . . . .
H6 H 0.085625 0.752669 0.747302 0.041 Uiso 1 1 calc R U . . .
C7 C 0.1894(3) 0.6880(2) 0.81141(18) 0.0336(8) Uani 1 1 d . . . . .
H7 H 0.187679 0.729232 0.829236 0.040 Uiso 1 1 calc R U . . .
C8 C 0.2521(3) 0.6000(2) 0.82655(15) 0.0254(6) Uani 1 1 d . . . . .
C9 C 0.3656(3) 0.4734(2) 0.89514(14) 0.0266(6) Uani 1 1 d . . . . .
C10 C 0.4152(4) 0.4337(2) 0.94874(17) 0.0382(8) Uani 1 1 d . . . . .
H10 H 0.424889 0.461699 0.973778 0.046 Uiso 1 1 calc R U . . .
C11 C 0.4457(4) 0.3492(2) 0.95710(17) 0.0393(9) Uani 1 1 d . . . . .
H11 H 0.479777 0.306491 0.989287 0.047 Uiso 1 1 calc R U . . .
C12 C 0.4164(3) 0.3362(2) 0.90747(14) 0.0269(7) Uani 1 1 d . . . . .
C13 C 0.3854(3) 0.24178(19) 0.85880(15) 0.0253(6) Uani 1 1 d . . . . .
C14 C 0.3870(3) 0.1592(2) 0.85758(16) 0.0308(7) Uani 1 1 d . . . . .
H14 H 0.420143 0.106124 0.883535 0.037 Uiso 1 1 calc R U . . .
C15 C 0.3326(3) 0.1719(2) 0.81260(17) 0.0331(7) Uani 1 1 d . . . . .
H15 H 0.319934 0.129359 0.800981 0.040 Uiso 1 1 calc R U . . .
C16 C 0.2974(3) 0.2621(2) 0.78548(15) 0.0252(6) Uani 1 1 d . . . . .
C17 C 0.1079(3) 0.6042(2) 0.71677(16) 0.0277(7) Uani 1 1 d . . . . .
C18 C 0.0164(3) 0.6774(2) 0.68864(18) 0.0315(7) Uani 1 1 d . . . . .
C19 C -0.0810(3) 0.7134(3) 0.7235(2) 0.0428(9) Uani 1 1 d . . . . .
H19 H -0.093056 0.689363 0.765575 0.051 Uiso 1 1 calc R U . . .
C20 C -0.1597(4) 0.7844(3) 0.6962(3) 0.0584(13) Uani 1 1 d . . . . .
H20 H -0.224762 0.808604 0.720611 0.070 Uiso 0.214(4) 1 calc R U P . .
N5 N -0.1490(4) 0.8204(3) 0.6375(3) 0.0721(14) Uani 1 1 d . . . . .
C21 C -0.0575(5) 0.7850(3) 0.6045(3) 0.0661(15) Uani 1 1 d . . . . .
H21 H -0.048714 0.809503 0.562474 0.079 Uiso 1 1 calc R U . . .
C22 C 0.0262(4) 0.7141(3) 0.6280(2) 0.0478(10) Uani 1 1 d . . . . .
H22 H 0.089886 0.691079 0.602232 0.057 Uiso 1 1 calc R U . . .
C23 C 0.3113(3) 0.5601(2) 0.87531(15) 0.0257(6) Uani 1 1 d . . . . .
C24 C 0.3029(3) 0.6128(2) 0.91487(16) 0.0308(7) Uani 1 1 d . . . . .
N6 N 0.2840(4) 0.7108(3) 0.98967(18) 0.0591(11) Uani 1 1 d . . . . .
C25 C 0.2372(5) 0.6015(3) 0.9709(2) 0.0646(15) Uani 1 1 d . . . . .
H25 H 0.197302 0.559246 0.985320 0.077 Uiso 1 1 calc R U . . .
C26 C 0.2299(7) 0.6515(4) 1.0056(3) 0.085(2) Uani 1 1 d . . . . .
H26 H 0.182976 0.643052 1.043482 0.102 Uiso 1 1 calc R U . . .
C27 C 0.3480(4) 0.7198(3) 0.93825(19) 0.0446(10) Uani 1 1 d . . . . .
H27 H 0.388408 0.761528 0.925923 0.054 Uiso 1 1 calc R U . . .
C28 C 0.3617(4) 0.6724(3) 0.89954(18) 0.0401(9) Uani 1 1 d . . . . .
H28 H 0.411675 0.681330 0.862664 0.048 Uiso 1 1 calc R U . . .
C29 C 0.4236(3) 0.2567(2) 0.90277(14) 0.0272(7) Uani 1 1 d . . . . .
C30 C 0.4632(4) 0.1819(2) 0.95426(16) 0.0346(8) Uani 1 1 d . . . . .
C31 C 0.3882(5) 0.1360(3) 0.99188(19) 0.0535(12) Uani 1 1 d . . . . .
H31 H 0.313539 0.148872 0.984099 0.064 Uiso 1 1 calc R U . . .
C32 C 0.4260(6) 0.0704(3) 1.0415(2) 0.0738(18) Uani 1 1 d . . . . .
H32 H 0.374767 0.038693 1.066563 0.089 Uiso 1 1 calc R U . . .
N7 N 0.5276(6) 0.0492(3) 1.0559(2) 0.0746(16) Uani 1 1 d . . . . .
C33 C 0.5953(6) 0.0938(3) 1.0201(3) 0.0760(19) Uani 1 1 d . . . . .
H33 H 0.668829 0.079900 1.029701 0.091 Uiso 1 1 calc R U . . .
C34 C 0.5696(5) 0.1601(3) 0.9688(2) 0.0585(13) Uani 1 1 d . . . . .
H34 H 0.624002 0.189355 0.944566 0.070 Uiso 1 1 calc R U . . .
C35 C 0.1861(3) 0.2427(2) 0.72336(16) 0.0306(7) Uani 1 1 d . . . . .
C36 C 0.0749(5) 0.2355(4) 0.7456(3) 0.0353(14) Uiso 0.653(9) 1 d . . P A 1
H36 H 0.024364 0.269958 0.769543 0.042 Uiso 0.653(9) 1 calc R U P A 1
C37 C 0.0400(6) 0.1780(5) 0.7322(3) 0.0478(18) Uiso 0.653(9) 1 d . . P A 1
H37 H -0.034859 0.172739 0.747590 0.057 Uiso 0.653(9) 1 calc R U P A 1
N8 N 0.1140(4) 0.1259(3) 0.6958(2) 0.0661(12) Uani 1 1 d . . . . .
C38 C 0.2080(6) 0.1363(5) 0.6773(4) 0.0460(17) Uiso 0.653(9) 1 d . . P A 1
H38 H 0.257517 0.102531 0.652712 0.055 Uiso 0.653(9) 1 calc R U P A 1
C39 C 0.2514(6) 0.1925(5) 0.6883(3) 0.0388(15) Uiso 0.653(9) 1 d . . P A 1
H39 H 0.326621 0.195634 0.671233 0.047 Uiso 0.653(9) 1 calc R U P A 1
C40 C 0.1220(13) 0.1925(10) 0.7620(7) 0.054(4) Uiso 0.347(9) 1 d . . P A 2
H40 H 0.094258 0.198009 0.801243 0.065 Uiso 0.347(9) 1 calc R U P A 2
C41 C 0.0957(15) 0.1324(11) 0.7454(8) 0.064(4) Uiso 0.347(9) 1 d . . P A 2
H41 H 0.060264 0.093350 0.776126 0.077 Uiso 0.347(9) 1 calc R U P A 2
C42 C 0.2039(10) 0.1661(9) 0.6531(7) 0.040(3) Uiso 0.347(9) 1 d . . P A 2
H42 H 0.240235 0.150175 0.617665 0.048 Uiso 0.347(9) 1 calc R U P A 2
C43 C 0.2317(10) 0.2262(9) 0.6670(6) 0.038(3) Uiso 0.347(9) 1 d . . P A 2
H43 H 0.281473 0.256939 0.638937 0.046 Uiso 0.347(9) 1 calc R U P A 2
N9 N 0.5710(2) 0.34865(16) 0.77244(12) 0.0214(5) Uani 1 1 d . . . . .
N10 N 0.4595(2) 0.37336(16) 0.67930(12) 0.0221(5) Uani 1 1 d . . . . .
N11 N 0.3943(2) 0.54710(16) 0.66341(11) 0.0214(5) Uani 1 1 d . . . . .
N12 N 0.5057(2) 0.52256(16) 0.75606(12) 0.0223(5) Uani 1 1 d . . . . .
N13 N 0.5792(2) 0.23886(16) 0.72983(12) 0.0231(5) Uani 1 1 d . . . . .
N14 N 0.3712(2) 0.48011(17) 0.59610(12) 0.0251(5) Uani 1 1 d . . . . .
N15 N 0.4155(2) 0.65984(16) 0.69312(12) 0.0245(5) Uani 1 1 d . . . . .
N16 N 0.6400(2) 0.42040(17) 0.82019(12) 0.0242(5) Uani 1 1 d . . . . .
C44 C 0.6364(3) 0.3525(2) 0.80794(14) 0.0232(6) Uani 1 1 d . . . . .
C45 C 0.7141(3) 0.2690(2) 0.82934(15) 0.0264(7) Uani 1 1 d . . . . .
C46 C 0.6943(3) 0.2155(2) 0.80424(15) 0.0263(6) Uani 1 1 d . . . . .
C47 C 0.6070(3) 0.26785(19) 0.76686(14) 0.0224(6) Uani 1 1 d . . . . .
C48 C 0.5152(3) 0.28889(19) 0.68803(14) 0.0221(6) Uani 1 1 d . . . . .
C49 C 0.5042(3) 0.2600(2) 0.64006(14) 0.0245(6) Uani 1 1 d . . . . .
C50 C 0.4449(3) 0.3307(2) 0.60108(14) 0.0244(6) Uani 1 1 d . . . . .
C51 C 0.4202(3) 0.4011(2) 0.62610(14) 0.0234(6) Uani 1 1 d . . . . .
C52 C 0.3630(3) 0.5473(2) 0.61308(14) 0.0231(6) Uani 1 1 d . . . . .
C53 C 0.3220(3) 0.6339(2) 0.57651(15) 0.0276(7) Uani 1 1 d . . . . .
C54 C 0.3307(3) 0.6860(2) 0.60621(15) 0.0272(7) Uani 1 1 d . . . . .
C55 C 0.3816(3) 0.62991(19) 0.65900(14) 0.0236(6) Uani 1 1 d . . . . .
C56 C 0.4775(3) 0.60912(19) 0.73563(14) 0.0232(6) Uani 1 1 d . . . . .
C57 C 0.5319(3) 0.6434(2) 0.76421(15) 0.0254(6) Uani 1 1 d . . . . .
C58 C 0.5979(3) 0.5739(2) 0.80157(15) 0.0262(6) Uani 1 1 d . . . . .
C59 C 0.5819(3) 0.4988(2) 0.79453(14) 0.0233(6) Uani 1 1 d . . . . .
C60 C 0.7968(3) 0.2410(2) 0.86564(17) 0.0340(8) Uani 1 1 d . . . . .
H60 H 0.811136 0.278368 0.881824 0.041 Uiso 1 1 calc R U . . .
C61 C 0.8573(3) 0.1564(2) 0.87721(18) 0.0402(9) Uani 1 1 d . . . . .
C62 C 0.8372(3) 0.1015(2) 0.85161(18) 0.0378(9) Uani 1 1 d . . . . .
C63 C 0.7555(3) 0.1308(2) 0.81479(16) 0.0320(7) Uani 1 1 d . . . . .
H63 H 0.742025 0.094364 0.797455 0.038 Uiso 1 1 calc R U . . .
C64 C 0.5415(3) 0.1811(2) 0.62915(15) 0.0275(7) Uani 1 1 d . . . . .
H64 H 0.583604 0.132802 0.655397 0.033 Uiso 1 1 calc R U . . .
C65 C 0.5147(3) 0.1758(2) 0.57840(15) 0.0271(7) Uani 1 1 d . . . . .
C66 C 0.4539(3) 0.2492(2) 0.53828(15) 0.0269(7) Uani 1 1 d . . . . .
C67 C 0.4207(3) 0.3274(2) 0.54911(15) 0.0265(6) Uani 1 1 d . . . . .
H67 H 0.382828 0.377048 0.521959 0.032 Uiso 1 1 calc R U . . .
C68 C 0.2787(3) 0.6675(2) 0.52260(16) 0.0326(7) Uani 1 1 d . . . . .
H68 H 0.276947 0.631995 0.500846 0.039 Uiso 1 1 calc R U . . .
C69 C 0.2387(3) 0.7546(2) 0.50247(17) 0.0359(8) Uani 1 1 d . . . . .
C70 C 0.2452(3) 0.8079(2) 0.53385(18) 0.0371(8) Uani 1 1 d . . . . .
C71 C 0.2944(3) 0.7739(2) 0.58542(17) 0.0333(7) Uani 1 1 d . . . . .
H71 H 0.302856 0.809061 0.605553 0.040 Uiso 1 1 calc R U . . .
C72 C 0.5272(3) 0.7263(2) 0.75903(16) 0.0289(7) Uani 1 1 d . . . . .
H72 H 0.483574 0.773196 0.732552 0.035 Uiso 1 1 calc R U . . .
C73 C 0.5887(3) 0.7375(2) 0.79403(17) 0.0323(7) Uani 1 1 d . . . . .
C74 C 0.6593(3) 0.6672(2) 0.83084(17) 0.0353(8) Uani 1 1 d . . . . .
C75 C 0.6651(3) 0.5843(2) 0.83475(16) 0.0302(7) Uani 1 1 d . . . . .
H75 H 0.712666 0.537006 0.858956 0.036 Uiso 1 1 calc R U . . .
O1 O 0.9387(3) 0.11802(19) 0.91280(16) 0.0580(10) Uani 1 1 d . . . . .
C76 C 0.9637(5) 0.1701(3) 0.9392(3) 0.0669(16) Uani 1 1 d . . . . .
H76 H 0.893578 0.200147 0.960710 0.080 Uiso 1 1 calc R U . . .
H76A H 0.998821 0.212672 0.908141 0.080 Uiso 1 1 calc R U . . .
C77 C 1.0452(6) 0.1119(4) 0.9825(4) 0.089(2) Uani 1 1 d . . . . .
H77 H 1.062029 0.147362 1.001702 0.107 Uiso 1 1 calc R U . . .
H77A H 1.005064 0.073052 1.014289 0.107 Uiso 1 1 calc R U . . .
C78 C 1.1409(8) 0.0662(7) 0.9620(5) 0.138(4) Uani 1 1 d . . . . .
H78 H 1.126800 0.028485 0.944271 0.207 Uiso 1 1 calc R U . . .
H78A H 1.184388 0.032166 0.994739 0.207 Uiso 1 1 calc R U . . .
H78B H 1.184003 0.103216 0.931535 0.207 Uiso 1 1 calc R U . . .
O2 O 0.9049(3) 0.02070(18) 0.86568(15) 0.0534(9) Uani 1 1 d . . . . .
C79 C 0.9129(5) -0.0318(3) 0.8304(2) 0.0576(13) Uani 1 1 d . . . . .
H79 H 0.921285 0.000038 0.787507 0.069 Uiso 1 1 calc R U . . .
H79A H 0.843877 -0.051671 0.840895 0.069 Uiso 1 1 calc R U . . .
C80 C 1.0164(5) -0.1068(3) 0.8433(3) 0.0741(18) Uani 1 1 d . . . . .
H80 H 1.004854 -0.138750 0.886107 0.089 Uiso 1 1 calc R U . . .
H80A H 1.023303 -0.145054 0.819699 0.089 Uiso 1 1 calc R U . . .
C81 C 1.1258(7) -0.0819(5) 0.8291(5) 0.125(4) Uani 1 1 d . . . . .
H81 H 1.147201 -0.062195 0.785648 0.188 Uiso 1 1 calc R U . . .
H81A H 1.185630 -0.131009 0.845882 0.188 Uiso 1 1 calc R U . . .
H81B H 1.115385 -0.036250 0.846413 0.188 Uiso 1 1 calc R U . . .
O3 O 0.5397(2) 0.10317(15) 0.56317(11) 0.0339(6) Uani 1 1 d . . . . .
C82 C 0.5906(3) 0.0255(2) 0.60428(18) 0.0357(8) Uani 1 1 d . . . . .
H82 H 0.547874 0.021839 0.645148 0.043 Uiso 1 1 calc R U . . .
H82A H 0.669581 0.022928 0.604616 0.043 Uiso 1 1 calc R U . . .
C83 C 0.5881(4) -0.0465(2) 0.5842(2) 0.0427(10) Uani 1 1 d . . . . .
H83 H 0.629265 -0.100619 0.609783 0.051 Uiso 1 1 calc R U . . .
H83A H 0.628480 -0.040353 0.542677 0.051 Uiso 1 1 calc R U . . .
C84 C 0.4697(5) -0.0503(3) 0.5867(3) 0.0594(13) Uani 1 1 d . . . . .
H84 H 0.431900 -0.062516 0.628249 0.089 Uiso 1 1 calc R U . . .
H84A H 0.473352 -0.095061 0.569968 0.089 Uiso 1 1 calc R U . . .
H84B H 0.426891 0.004330 0.563349 0.089 Uiso 1 1 calc R U . . .
O4 O 0.4321(2) 0.23409(15) 0.49134(11) 0.0320(5) Uani 1 1 d . . . . .
C85 C 0.3690(3) 0.3057(2) 0.45047(15) 0.0301(7) Uani 1 1 d . . . . .
H85 H 0.413661 0.347491 0.429926 0.036 Uiso 1 1 calc R U . . .
H85A H 0.297654 0.333603 0.472471 0.036 Uiso 1 1 calc R U . . .
C86 C 0.3432(3) 0.2754(2) 0.40539(17) 0.0364(8) Uani 1 1 d . . . . .
H86 H 0.303512 0.230555 0.426453 0.044 Uiso 1 1 calc R U . . .
H86A H 0.414853 0.250548 0.382012 0.044 Uiso 1 1 calc R U . . .
C87 C 0.2696(4) 0.3480(3) 0.36329(19) 0.0460(10) Uani 1 1 d . . . . .
H87 H 0.197291 0.370984 0.386240 0.069 Uiso 1 1 calc R U . . .
H87A H 0.255602 0.327120 0.333750 0.069 Uiso 1 1 calc R U . . .
H87B H 0.308448 0.392639 0.342783 0.069 Uiso 1 1 calc R U . . .
O5 O 0.1874(3) 0.79723(18) 0.45323(13) 0.0479(7) Uani 1 1 d . . . . .
C88 C 0.1930(4) 0.7517(3) 0.41414(19) 0.0496(11) Uani 1 1 d . . . . .
H88 H 0.158422 0.704097 0.435621 0.059 Uiso 1 1 calc R U . . .
H88A H 0.272947 0.728107 0.398136 0.059 Uiso 1 1 calc R U . . .
C89 C 0.1301(5) 0.8113(4) 0.3641(2) 0.0722(17) Uani 1 1 d . . . . .
H89 H 0.047967 0.824936 0.379608 0.087 Uiso 1 1 calc R U . . .
H89A H 0.143202 0.782712 0.333085 0.087 Uiso 1 1 calc R U . . .
C90 C 0.1670(6) 0.8972(4) 0.3345(3) 0.086(2) Uani 1 1 d . . . . .
H90 H 0.156313 0.925135 0.365138 0.129 Uiso 1 1 calc R U . . .
H90A H 0.120612 0.934765 0.303608 0.129 Uiso 1 1 calc R U . . .
H90B H 0.246963 0.884590 0.316350 0.129 Uiso 1 1 calc R U . . .
O6 O 0.1982(3) 0.89193(17) 0.51040(14) 0.0494(7) Uani 1 1 d . . . . .
C91 C 0.1965(5) 0.9467(3) 0.5432(3) 0.0593(13) Uani 1 1 d . . . . .
H91 H 0.275035 0.944235 0.544482 0.071 Uiso 1 1 calc R U . . .
H91A H 0.158461 0.927796 0.584713 0.071 Uiso 1 1 calc R U . . .
C92 C 0.1356(7) 1.0346(4) 0.5143(3) 0.0778(18) Uani 1 1 d . . . . .
H92 H 0.054146 1.038828 0.519063 0.093 Uiso 1 1 calc R U . . .
H92A H 0.165374 1.049832 0.471028 0.093 Uiso 1 1 calc R U . . .
C93 C 0.1499(8) 1.0965(4) 0.5421(3) 0.099(3) Uani 1 1 d . . . . .
H93 H 0.134057 1.075320 0.585691 0.149 Uiso 1 1 calc R U . . .
H93A H 0.097089 1.152161 0.528447 0.149 Uiso 1 1 calc R U . . .
H93B H 0.227692 1.101525 0.529847 0.149 Uiso 1 1 calc R U . . .
O7 O 0.5850(3) 0.81404(17) 0.79853(15) 0.0464(7) Uani 1 1 d . . . . .
C94 C 0.5098(4) 0.8861(3) 0.7665(2) 0.0464(10) Uani 1 1 d . . . . .
H94 H 0.433202 0.877499 0.775675 0.056 Uiso 1 1 calc R U . . .
H94A H 0.536171 0.896046 0.723039 0.056 Uiso 1 1 calc R U . . .
C95 C 0.5066(5) 0.9619(3) 0.7853(2) 0.0537(12) Uani 1 1 d . . . . .
H95 H 0.454546 1.013070 0.763078 0.064 Uiso 1 1 calc R U . . .
H95A H 0.475558 0.952193 0.828373 0.064 Uiso 1 1 calc R U . . .
C96 C 0.6196(6) 0.9780(3) 0.7747(3) 0.0704(16) Uani 1 1 d . . . . .
H96 H 0.669260 0.930348 0.800102 0.106 Uiso 1 1 calc R U . . .
H96A H 0.610533 1.030186 0.784337 0.106 Uiso 1 1 calc R U . . .
H96B H 0.653301 0.984114 0.732658 0.106 Uiso 1 1 calc R U . . .
O8 O 0.7176(3) 0.68823(18) 0.86078(15) 0.0525(8) Uani 1 1 d . . . . .
C97 C 0.7893(6) 0.6204(3) 0.8997(3) 0.078(2) Uani 1 1 d . . . . .
H97 H 0.861399 0.595644 0.876562 0.094 Uiso 0.536(15) 1 calc R U P B 3
H97A H 0.751322 0.575113 0.922935 0.094 Uiso 0.536(15) 1 calc R U P B 3
H97B H 0.826330 0.572342 0.882372 0.094 Uiso 0.464(15) 1 calc R U P B 4
H97C H 0.745066 0.599945 0.939251 0.094 Uiso 0.464(15) 1 calc R U P B 4
C98 C 0.8106(10) 0.6617(7) 0.9413(5) 0.060(3) Uani 0.536(15) 1 d . . P B 3
H98 H 0.738763 0.697687 0.957128 0.072 Uiso 0.536(15) 1 calc R U P B 3
H98A H 0.845579 0.617928 0.975234 0.072 Uiso 0.536(15) 1 calc R U P B 3
C99 C 0.8893(13) 0.7141(12) 0.9031(6) 0.087(5) Uani 0.536(15) 1 d . . P B 3
H99 H 0.906490 0.742499 0.927013 0.131 Uiso 0.536(15) 1 calc R U P B 3
H99A H 0.959516 0.677468 0.887644 0.131 Uiso 0.536(15) 1 calc R U P B 3
H99B H 0.853343 0.756747 0.869647 0.131 Uiso 0.536(15) 1 calc R U P B 3
C100 C 0.8848(9) 0.6617(8) 0.9058(5) 0.047(3) Uani 0.464(15) 1 d . . P B 4
H100 H 0.944223 0.617353 0.927756 0.056 Uiso 0.464(15) 1 calc R U P B 4
H101 H 0.920924 0.690042 0.865911 0.056 Uiso 0.464(15) 1 calc R U P B 4
C101 C 0.8192(13) 0.7244(9) 0.9398(7) 0.068(4) Uani 0.464(15) 1 d . . P B 4
H102 H 0.870321 0.751835 0.945215 0.103 Uiso 0.464(15) 1 calc R U P B 4
H103 H 0.760483 0.767395 0.917435 0.103 Uiso 0.464(15) 1 calc R U P B 4
H104 H 0.783631 0.695179 0.978878 0.103 Uiso 0.464(15) 1 calc R U P B 4
Cl1 Cl -0.04149(13) 0.41702(11) 0.84046(8) 0.0798(4) Uani 1 1 d . . . . .
C102 C 0.0750(5) 0.4166(4) 0.8679(3) 0.082(2) Uani 1 1 d . . . . .
H105 H 0.133278 0.362033 0.868983 0.099 Uiso 0.912(7) 1 calc R U P C 5
H106 H 0.108343 0.462337 0.839860 0.099 Uiso 0.912(7) 1 calc R U P C 5
H107 H 0.064102 0.473012 0.872578 0.099 Uiso 0.088(7) 1 calc R U P C 6
H108 H 0.145145 0.404240 0.839271 0.099 Uiso 0.088(7) 1 calc R U P C 6
Cl2 Cl 0.0413(2) 0.4305(4) 0.93790(10) 0.196(3) Uani 0.912(7) 1 d . . P C 5
Cl3 Cl 0.087(2) 0.3377(15) 0.9384(10) 0.085(8) Uiso 0.088(7) 1 d . . P C 6
Cl4 Cl 0.70992(16) 0.47264(9) 0.56876(6) 0.0600(5) Uani 0.786(4) 1 d . . P . .
C103 C 0.6959(5) 0.4340(4) 0.6467(2) 0.0470(13) Uani 0.786(4) 1 d . . P . .
H109 H 0.637241 0.477062 0.663997 0.056 Uiso 0.786(4) 1 calc R U P . .
H110 H 0.668537 0.382609 0.659700 0.056 Uiso 0.786(4) 1 calc R U P . .
Cl5 Cl 0.81818(14) 0.40913(14) 0.67561(8) 0.0729(6) Uani 0.786(4) 1 d . . P . .
C104 C 0.9185(12) 0.6709(9) 0.4494(7) 0.186(6) Uiso 1 1 d . . . . .
H111 H 0.910377 0.725574 0.455145 0.279 Uiso 1 1 calc R U . . .
H112 H 0.963725 0.668167 0.410359 0.279 Uiso 1 1 calc R U . . .
H113 H 0.843454 0.664817 0.451267 0.279 Uiso 1 1 calc R U . . .
C105 C 0.9782(16) 0.5985(11) 0.4991(8) 0.222(7) Uiso 1 1 d . . . . .
H114 H 1.056497 0.599075 0.497961 0.266 Uiso 1 1 calc R U . . .
H115 H 0.934114 0.595667 0.539586 0.266 Uiso 1 1 calc R U . . .
C106 C 0.9729(15) 0.5357(9) 0.4754(7) 0.201(6) Uiso 1 1 d . . . . .
H116 H 1.018747 0.537618 0.435404 0.241 Uiso 1 1 calc R U . . .
H117 H 0.894468 0.536617 0.475254 0.241 Uiso 1 1 calc R U . . .
C107 C 0.2266(3) 0.3013(2) 0.74114(15) 0.0264(6) 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
Tb1 N4 2.442(3) . ?
Tb1 N1 2.443(3) . ?
Tb1 N2 2.448(3) . ?
Tb1 N3 2.456(3) . ?
Tb1 N9 2.458(2) . ?
Tb1 N12 2.462(3) . ?
Tb1 N10 2.474(3) . ?
Tb1 N11 2.477(3) . ?
N1 C4 1.370(4) . ?
N1 C1 1.377(4) . ?
N2 C5 1.373(4) . ?
N2 C8 1.376(4) . ?
N3 C12 1.376(4) . ?
N3 C9 1.378(4) . ?
N4 C16 1.372(4) . ?
N4 C13 1.379(4) . ?
C1 C107 1.401(5) . ?
C1 C2 1.449(4) . ?
C2 C3 1.341(5) . ?
C3 C4 1.449(5) . ?
C4 C17 1.404(5) . ?
C5 C17 1.404(5) . ?
C5 C6 1.448(4) . ?
C6 C7 1.349(5) . ?
C7 C8 1.441(4) . ?
C8 C23 1.403(5) . ?
C9 C23 1.403(5) . ?
C9 C10 1.434(5) . ?
C10 C11 1.350(5) . ?
C11 C12 1.448(5) . ?
C12 C29 1.402(5) . ?
C13 C29 1.402(5) . ?
C13 C14 1.445(4) . ?
C14 C15 1.348(5) . ?
C15 C16 1.442(5) . ?
C16 C107 1.412(4) . ?
C17 C18 1.502(4) . ?
C18 C22 1.373(6) . ?
C18 C19 1.397(5) . ?
C19 C20 1.384(6) . ?
C20 N5 1.328(8) . ?
N5 C21 1.326(8) . ?
C21 C22 1.388(6) . ?
C23 C24 1.504(4) . ?
C24 C28 1.373(5) . ?
C24 C25 1.385(6) . ?
N6 C27 1.290(6) . ?
N6 C26 1.323(7) . ?
C25 C26 1.374(6) . ?
C27 C28 1.395(5) . ?
C29 C30 1.505(4) . ?
C30 C34 1.377(6) . ?
C30 C31 1.392(6) . ?
C31 C32 1.398(7) . ?
C32 N7 1.320(9) . ?
N7 C33 1.302(9) . ?
C33 C34 1.394(7) . ?
C35 C40 1.350(15) . ?
C35 C39 1.360(7) . ?
C35 C36 1.408(7) . ?
C35 C43 1.425(13) . ?
C35 C107 1.502(4) . ?
C36 C37 1.379(9) . ?
C37 N8 1.432(9) . ?
N8 C41 1.199(17) . ?
N8 C38 1.214(8) . ?
N8 C42 1.514(14) . ?
C38 C39 1.395(10) . ?
C40 C41 1.40(2) . ?
C42 C43 1.374(17) . ?
N9 C44 1.365(4) . ?
N9 C47 1.374(4) . ?
N10 C51 1.367(4) . ?
N10 C48 1.374(4) . ?
N11 C55 1.369(4) . ?
N11 C52 1.370(4) . ?
N12 C56 1.368(4) . ?
N12 C59 1.375(4) . ?
N13 C47 1.331(4) . ?
N13 C48 1.332(4) . ?
N14 C51 1.335(4) . ?
N14 C52 1.337(4) . ?
N15 C55 1.328(4) . ?
N15 C56 1.332(4) . ?
N16 C59 1.333(4) . ?
N16 C44 1.335(4) . ?
C44 C45 1.465(4) . ?
C45 C46 1.389(4) . ?
C45 C60 1.392(4) . ?
C46 C63 1.390(4) . ?
C46 C47 1.463(4) . ?
C48 C49 1.466(4) . ?
C49 C50 1.384(4) . ?
C49 C64 1.394(4) . ?
C50 C67 1.390(4) . ?
C50 C51 1.461(4) . ?
C52 C53 1.458(4) . ?
C53 C54 1.382(5) . ?
C53 C68 1.401(5) . ?
C54 C71 1.390(5) . ?
C54 C55 1.462(4) . ?
C56 C57 1.454(4) . ?
C57 C72 1.390(4) . ?
C57 C58 1.394(5) . ?
C58 C75 1.397(4) . ?
C58 C59 1.463(4) . ?
C60 C61 1.386(5) . ?
C61 O1 1.359(4) . ?
C61 C62 1.420(5) . ?
C62 O2 1.362(4) . ?
C62 C63 1.388(5) . ?
C64 C65 1.393(4) . ?
C65 O3 1.356(4) . ?
C65 C66 1.429(5) . ?
C66 O4 1.358(4) . ?
C66 C67 1.385(4) . ?
C68 C69 1.381(5) . ?
C69 O5 1.361(4) . ?
C69 C70 1.420(6) . ?
C70 O6 1.359(4) . ?
C70 C71 1.390(5) . ?
C72 C73 1.383(5) . ?
C73 O7 1.362(4) . ?
C73 C74 1.421(5) . ?
C74 O8 1.356(4) . ?
C74 C75 1.395(5) . ?
O1 C76 1.425(5) . ?
C76 C77 1.519(7) . ?
C77 C78 1.297(11) . ?
O2 C79 1.418(5) . ?
C79 C80 1.523(6) . ?
C80 C81 1.512(11) . ?
O3 C82 1.433(4) . ?
C82 C83 1.508(5) . ?
C83 C84 1.511(6) . ?
O4 C85 1.436(4) . ?
C85 C86 1.507(5) . ?
C86 C87 1.523(5) . ?
O5 C88 1.406(5) . ?
C88 C89 1.500(6) . ?
C89 C90 1.593(10) . ?
O6 C91 1.429(6) . ?
C91 C92 1.479(7) . ?
C92 C93 1.531(9) . ?
O7 C94 1.413(5) . ?
C94 C95 1.526(6) . ?
C95 C96 1.494(8) . ?
O8 C97 1.437(6) . ?
C97 C98 1.539(10) . ?
C97 C100 1.660(12) . ?
C98 C99 1.497(17) . ?
C100 C101 1.495(18) . ?
Cl1 C102 1.763(7) . ?
C102 Cl2 1.717(7) . ?
C102 Cl3 1.79(2) . ?
Cl4 C103 1.751(6) . ?
C103 Cl5 1.724(6) . ?
C104 C105 1.545(19) . ?
C105 C106 1.43(2) . ?
C106 C106 1.50(3) 2_766 ?

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
N4 Tb1 N1 73.88(9) . . ?
N4 Tb1 N2 114.36(9) . . ?
N1 Tb1 N2 73.18(9) . . ?
N4 Tb1 N3 72.77(9) . . ?
N1 Tb1 N3 115.47(9) . . ?
N2 Tb1 N3 72.91(9) . . ?
N4 Tb1 N9 81.07(9) . . ?
N1 Tb1 N9 143.61(8) . . ?
N2 Tb1 N9 142.51(8) . . ?
N3 Tb1 N9 80.47(9) . . ?
N4 Tb1 N12 142.93(9) . . ?
N1 Tb1 N12 142.55(9) . . ?
N2 Tb1 N12 81.20(9) . . ?
N3 Tb1 N12 81.12(9) . . ?
N9 Tb1 N12 68.82(8) . . ?
N4 Tb1 N10 81.82(9) . . ?
N1 Tb1 N10 81.58(9) . . ?
N2 Tb1 N10 143.78(9) . . ?
N3 Tb1 N10 142.80(8) . . ?
N9 Tb1 N10 68.91(8) . . ?
N12 Tb1 N10 105.68(9) . . ?
N4 Tb1 N11 143.46(8) . . ?
N1 Tb1 N11 81.16(9) . . ?
N2 Tb1 N11 82.28(9) . . ?
N3 Tb1 N11 143.33(8) . . ?
N9 Tb1 N11 105.81(9) . . ?
N12 Tb1 N11 68.52(9) . . ?
N10 Tb1 N11 68.29(8) . . ?
C4 N1 C1 106.5(3) . . ?
C4 N1 Tb1 125.9(2) . . ?
C1 N1 Tb1 124.1(2) . . ?
C5 N2 C8 105.9(3) . . ?
C5 N2 Tb1 124.4(2) . . ?
C8 N2 Tb1 123.9(2) . . ?
C12 N3 C9 105.8(3) . . ?
C12 N3 Tb1 124.9(2) . . ?
C9 N3 Tb1 124.5(2) . . ?
C16 N4 C13 105.8(3) . . ?
C16 N4 Tb1 123.5(2) . . ?
C13 N4 Tb1 125.1(2) . . ?
N1 C1 C107 126.0(3) . . ?
N1 C1 C2 109.5(3) . . ?
C107 C1 C2 124.2(3) . . ?
C3 C2 C1 107.0(3) . . ?
C2 C3 C4 107.5(3) . . ?
N1 C4 C17 125.5(3) . . ?
N1 C4 C3 109.4(3) . . ?
C17 C4 C3 124.9(3) . . ?
N2 C5 C17 125.4(3) . . ?
N2 C5 C6 109.6(3) . . ?
C17 C5 C6 124.7(3) . . ?
C7 C6 C5 107.3(3) . . ?
C6 C7 C8 106.7(3) . . ?
N2 C8 C23 125.6(3) . . ?
N2 C8 C7 110.3(3) . . ?
C23 C8 C7 123.8(3) . . ?
N3 C9 C23 125.3(3) . . ?
N3 C9 C10 110.0(3) . . ?
C23 C9 C10 124.5(3) . . ?
C11 C10 C9 107.5(3) . . ?
C10 C11 C12 106.7(3) . . ?
N3 C12 C29 125.4(3) . . ?
N3 C12 C11 109.9(3) . . ?
C29 C12 C11 124.4(3) . . ?
N4 C13 C29 125.3(3) . . ?
N4 C13 C14 109.8(3) . . ?
C29 C13 C14 124.8(3) . . ?
C15 C14 C13 107.0(3) . . ?
C14 C15 C16 107.1(3) . . ?
N4 C16 C107 125.5(3) . . ?
N4 C16 C15 110.1(3) . . ?
C107 C16 C15 124.1(3) . . ?
C5 C17 C4 126.3(3) . . ?
C5 C17 C18 115.6(3) . . ?
C4 C17 C18 117.9(3) . . ?
C22 C18 C19 116.9(3) . . ?
C22 C18 C17 121.8(3) . . ?
C19 C18 C17 121.2(4) . . ?
C20 C19 C18 119.4(5) . . ?
N5 C20 C19 123.4(5) . . ?
C21 N5 C20 116.9(4) . . ?
N5 C21 C22 123.8(5) . . ?
C18 C22 C21 119.5(5) . . ?
C9 C23 C8 126.2(3) . . ?
C9 C23 C24 116.4(3) . . ?
C8 C23 C24 116.8(3) . . ?
C28 C24 C25 115.5(3) . . ?
C28 C24 C23 123.2(3) . . ?
C25 C24 C23 121.2(3) . . ?
C27 N6 C26 116.1(4) . . ?
C26 C25 C24 119.8(5) . . ?
N6 C26 C25 124.3(5) . . ?
N6 C27 C28 124.3(4) . . ?
C24 C28 C27 119.8(4) . . ?
C13 C29 C12 126.2(3) . . ?
C13 C29 C30 117.7(3) . . ?
C12 C29 C30 115.7(3) . . ?
C34 C30 C31 117.6(4) . . ?
C34 C30 C29 122.5(4) . . ?
C31 C30 C29 119.8(4) . . ?
C30 C31 C32 118.1(5) . . ?
N7 C32 C31 124.8(6) . . ?
C33 N7 C32 115.5(4) . . ?
N7 C33 C34 125.8(6) . . ?
C30 C34 C33 118.2(6) . . ?
C39 C35 C36 116.3(4) . . ?
C40 C35 C43 115.9(8) . . ?
C40 C35 C107 123.0(7) . . ?
C39 C35 C107 124.4(4) . . ?
C36 C35 C107 119.3(4) . . ?
C43 C35 C107 120.1(6) . . ?
C37 C36 C35 119.2(5) . . ?
C36 C37 N8 121.5(6) . . ?
C38 N8 C37 115.8(5) . . ?
C41 N8 C42 115.2(10) . . ?
N8 C38 C39 127.1(7) . . ?
C35 C39 C38 120.1(6) . . ?
C35 C40 C41 121.3(13) . . ?
N8 C41 C40 125.8(16) . . ?
C43 C42 N8 118.2(10) . . ?
C42 C43 C35 120.3(11) . . ?
C44 N9 C47 107.4(2) . . ?
C44 N9 Tb1 124.21(19) . . ?
C47 N9 Tb1 122.76(19) . . ?
C51 N10 C48 106.9(2) . . ?
C51 N10 Tb1 124.88(19) . . ?
C48 N10 Tb1 123.3(2) . . ?
C55 N11 C52 106.7(3) . . ?
C55 N11 Tb1 121.4(2) . . ?
C52 N11 Tb1 125.0(2) . . ?
C56 N12 C59 106.9(3) . . ?
C56 N12 Tb1 122.5(2) . . ?
C59 N12 Tb1 124.4(2) . . ?
C47 N13 C48 122.8(3) . . ?
C51 N14 C52 122.2(3) . . ?
C55 N15 C56 122.1(3) . . ?
C59 N16 C44 122.6(3) . . ?
N16 C44 N9 128.3(3) . . ?
N16 C44 C45 121.4(3) . . ?
N9 C44 C45 110.1(3) . . ?
C46 C45 C60 121.9(3) . . ?
C46 C45 C44 106.2(3) . . ?
C60 C45 C44 131.8(3) . . ?
C45 C46 C63 121.4(3) . . ?
C45 C46 C47 106.2(3) . . ?
C63 C46 C47 132.3(3) . . ?
N13 C47 N9 128.1(3) . . ?
N13 C47 C46 121.7(3) . . ?
N9 C47 C46 109.9(3) . . ?
N13 C48 N10 127.7(3) . . ?
N13 C48 C49 122.1(3) . . ?
N10 C48 C49 110.0(3) . . ?
C50 C49 C64 121.1(3) . . ?
C50 C49 C48 106.2(3) . . ?
C64 C49 C48 132.7(3) . . ?
C49 C50 C67 122.2(3) . . ?
C49 C50 C51 106.3(3) . . ?
C67 C50 C51 131.5(3) . . ?
N14 C51 N10 128.8(3) . . ?
N14 C51 C50 120.7(3) . . ?
N10 C51 C50 110.4(3) . . ?
N14 C52 N11 127.3(3) . . ?
N14 C52 C53 122.1(3) . . ?
N11 C52 C53 110.5(3) . . ?
C54 C53 C68 121.3(3) . . ?
C54 C53 C52 106.1(3) . . ?
C68 C53 C52 132.6(3) . . ?
C53 C54 C71 122.2(3) . . ?
C53 C54 C55 106.3(3) . . ?
C71 C54 C55 131.5(3) . . ?
N15 C55 N11 128.2(3) . . ?
N15 C55 C54 121.5(3) . . ?
N11 C55 C54 110.2(3) . . ?
N15 C56 N12 128.4(3) . . ?
N15 C56 C57 120.8(3) . . ?
N12 C56 C57 110.7(3) . . ?
C72 C57 C58 122.1(3) . . ?
C72 C57 C56 131.7(3) . . ?
C58 C57 C56 106.1(3) . . ?
C57 C58 C75 121.2(3) . . ?
C57 C58 C59 106.1(3) . . ?
C75 C58 C59 132.7(3) . . ?
N16 C59 N12 127.4(3) . . ?
N16 C59 C58 122.4(3) . . ?
N12 C59 C58 110.0(3) . . ?
C61 C60 C45 117.2(3) . . ?
O1 C61 C60 125.0(3) . . ?
O1 C61 C62 114.0(3) . . ?
C60 C61 C62 121.0(3) . . ?
O2 C62 C63 124.6(3) . . ?
O2 C62 C61 114.5(3) . . ?
C63 C62 C61 121.0(3) . . ?
C62 C63 C46 117.5(3) . . ?
C65 C64 C49 117.6(3) . . ?
O3 C65 C64 124.8(3) . . ?
O3 C65 C66 114.3(3) . . ?
C64 C65 C66 120.8(3) . . ?
O4 C66 C67 125.3(3) . . ?
O4 C66 C65 114.3(3) . . ?
C67 C66 C65 120.5(3) . . ?
C66 C67 C50 117.7(3) . . ?
C69 C68 C53 117.1(3) . . ?
O5 C69 C68 124.7(4) . . ?
O5 C69 C70 113.9(3) . . ?
C68 C69 C70 121.4(3) . . ?
O6 C70 C71 124.0(4) . . ?
O6 C70 C69 115.1(3) . . ?
C71 C70 C69 120.8(3) . . ?
C70 C71 C54 117.0(3) . . ?
C73 C72 C57 117.2(3) . . ?
O7 C73 C72 124.6(3) . . ?
O7 C73 C74 114.1(3) . . ?
C72 C73 C74 121.2(3) . . ?
O8 C74 C75 124.6(3) . . ?
O8 C74 C73 114.5(3) . . ?
C75 C74 C73 121.0(3) . . ?
C74 C75 C58 117.2(3) . . ?
C61 O1 C76 116.6(3) . . ?
O1 C76 C77 107.0(4) . . ?
C78 C77 C76 118.6(8) . . ?
C62 O2 C79 118.2(3) . . ?
O2 C79 C80 107.1(4) . . ?
C81 C80 C79 113.8(5) . . ?
C65 O3 C82 117.6(3) . . ?
O3 C82 C83 107.7(3) . . ?
C82 C83 C84 113.2(4) . . ?
C66 O4 C85 116.3(3) . . ?
O4 C85 C86 108.7(3) . . ?
C85 C86 C87 110.9(3) . . ?
C69 O5 C88 117.8(3) . . ?
O5 C88 C89 108.0(4) . . ?
C88 C89 C90 113.1(5) . . ?
C70 O6 C91 116.5(3) . . ?
O6 C91 C92 109.7(4) . . ?
C91 C92 C93 110.6(5) . . ?
C73 O7 C94 116.9(3) . . ?
O7 C94 C95 107.8(4) . . ?
C96 C95 C94 113.8(4) . . ?
C74 O8 C97 117.6(3) . . ?
O8 C97 C98 104.8(5) . . ?
O8 C97 C100 105.1(5) . . ?
C99 C98 C97 105.2(9) . . ?
C101 C100 C97 104.6(9) . . ?
Cl2 C102 Cl1 113.8(3) . . ?
Cl1 C102 Cl3 109.3(8) . . ?
Cl5 C103 Cl4 114.9(3) . . ?
C106 C105 C104 91.7(13) . . ?
C105 C106 C106 92.6(16) . 2_766 ?
C1 C107 C16 126.2(3) . . ?
C1 C107 C35 117.5(3) . . ?
C16 C107 C35 115.8(3) . . ?

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
C4 N1 C1 C107 -170.3(3) . . . . ?
Tb1 N1 C1 C107 29.8(5) . . . . ?
C4 N1 C1 C2 3.5(4) . . . . ?
Tb1 N1 C1 C2 -156.3(2) . . . . ?
N1 C1 C2 C3 -2.6(4) . . . . ?
C107 C1 C2 C3 171.4(4) . . . . ?
C1 C2 C3 C4 0.6(5) . . . . ?
C1 N1 C4 C17 171.2(3) . . . . ?
Tb1 N1 C4 C17 -29.5(5) . . . . ?
C1 N1 C4 C3 -3.1(4) . . . . ?
Tb1 N1 C4 C3 156.2(2) . . . . ?
C2 C3 C4 N1 1.5(5) . . . . ?
C2 C3 C4 C17 -172.8(4) . . . . ?
C8 N2 C5 C17 -170.9(3) . . . . ?
Tb1 N2 C5 C17 35.2(5) . . . . ?
C8 N2 C5 C6 4.2(4) . . . . ?
Tb1 N2 C5 C6 -149.7(2) . . . . ?
N2 C5 C6 C7 -3.2(4) . . . . ?
C17 C5 C6 C7 171.9(3) . . . . ?
C5 C6 C7 C8 0.8(4) . . . . ?
C5 N2 C8 C23 170.7(3) . . . . ?
Tb1 N2 C8 C23 -35.3(5) . . . . ?
C5 N2 C8 C7 -3.7(4) . . . . ?
Tb1 N2 C8 C7 150.4(2) . . . . ?
C6 C7 C8 N2 1.8(4) . . . . ?
C6 C7 C8 C23 -172.7(3) . . . . ?
C12 N3 C9 C23 -171.3(3) . . . . ?
Tb1 N3 C9 C23 32.5(5) . . . . ?
C12 N3 C9 C10 3.7(4) . . . . ?
Tb1 N3 C9 C10 -152.5(3) . . . . ?
N3 C9 C10 C11 -2.9(5) . . . . ?
C23 C9 C10 C11 172.1(4) . . . . ?
C9 C10 C11 C12 1.0(5) . . . . ?
C9 N3 C12 C29 171.2(3) . . . . ?
Tb1 N3 C12 C29 -32.7(5) . . . . ?
C9 N3 C12 C11 -3.1(4) . . . . ?
Tb1 N3 C12 C11 153.0(3) . . . . ?
C10 C11 C12 N3 1.3(5) . . . . ?
C10 C11 C12 C29 -173.0(4) . . . . ?
C16 N4 C13 C29 -172.1(3) . . . . ?
Tb1 N4 C13 C29 33.7(5) . . . . ?
C16 N4 C13 C14 4.0(4) . . . . ?
Tb1 N4 C13 C14 -150.2(2) . . . . ?
N4 C13 C14 C15 -2.7(4) . . . . ?
C29 C13 C14 C15 173.5(3) . . . . ?
C13 C14 C15 C16 0.2(4) . . . . ?
C13 N4 C16 C107 170.8(3) . . . . ?
Tb1 N4 C16 C107 -34.5(4) . . . . ?
C13 N4 C16 C15 -3.8(4) . . . . ?
Tb1 N4 C16 C15 150.8(2) . . . . ?
C14 C15 C16 N4 2.3(4) . . . . ?
C14 C15 C16 C107 -172.5(3) . . . . ?
N2 C5 C17 C4 -1.5(6) . . . . ?
C6 C5 C17 C4 -175.8(4) . . . . ?
N2 C5 C17 C18 172.7(3) . . . . ?
C6 C5 C17 C18 -1.6(5) . . . . ?
N1 C4 C17 C5 -1.9(6) . . . . ?
C3 C4 C17 C5 171.5(4) . . . . ?
N1 C4 C17 C18 -176.0(3) . . . . ?
C3 C4 C17 C18 -2.5(5) . . . . ?
C5 C17 C18 C22 116.3(4) . . . . ?
C4 C17 C18 C22 -69.0(5) . . . . ?
C5 C17 C18 C19 -61.2(5) . . . . ?
C4 C17 C18 C19 113.5(4) . . . . ?
C22 C18 C19 C20 -2.0(6) . . . . ?
C17 C18 C19 C20 175.6(4) . . . . ?
C18 C19 C20 N5 1.1(7) . . . . ?
C19 C20 N5 C21 0.2(8) . . . . ?
C20 N5 C21 C22 -0.6(9) . . . . ?
C19 C18 C22 C21 1.6(6) . . . . ?
C17 C18 C22 C21 -175.9(4) . . . . ?
N5 C21 C22 C18 -0.4(8) . . . . ?
N3 C9 C23 C8 0.9(6) . . . . ?
C10 C9 C23 C8 -173.3(4) . . . . ?
N3 C9 C23 C24 172.3(3) . . . . ?
C10 C9 C23 C24 -1.9(5) . . . . ?
N2 C8 C23 C9 0.6(6) . . . . ?
C7 C8 C23 C9 174.2(3) . . . . ?
N2 C8 C23 C24 -170.8(3) . . . . ?
C7 C8 C23 C24 2.8(5) . . . . ?
C9 C23 C24 C28 110.9(4) . . . . ?
C8 C23 C24 C28 -76.9(5) . . . . ?
C9 C23 C24 C25 -66.6(5) . . . . ?
C8 C23 C24 C25 105.6(5) . . . . ?
C28 C24 C25 C26 3.3(8) . . . . ?
C23 C24 C25 C26 -179.0(6) . . . . ?
C27 N6 C26 C25 -0.8(11) . . . . ?
C24 C25 C26 N6 -1.3(12) . . . . ?
C26 N6 C27 C28 0.6(8) . . . . ?
C25 C24 C28 C27 -3.4(7) . . . . ?
C23 C24 C28 C27 178.9(4) . . . . ?
N6 C27 C28 C24 1.6(7) . . . . ?
N4 C13 C29 C12 0.0(6) . . . . ?
C14 C13 C29 C12 -175.5(3) . . . . ?
N4 C13 C29 C30 172.0(3) . . . . ?
C14 C13 C29 C30 -3.5(5) . . . . ?
N3 C12 C29 C13 -0.4(6) . . . . ?
C11 C12 C29 C13 173.0(4) . . . . ?
N3 C12 C29 C30 -172.5(3) . . . . ?
C11 C12 C29 C30 1.0(5) . . . . ?
C13 C29 C30 C34 123.7(4) . . . . ?
C12 C29 C30 C34 -63.5(5) . . . . ?
C13 C29 C30 C31 -61.3(5) . . . . ?
C12 C29 C30 C31 111.5(4) . . . . ?
C34 C30 C31 C32 -0.7(7) . . . . ?
C29 C30 C31 C32 -175.9(4) . . . . ?
C30 C31 C32 N7 1.0(8) . . . . ?
C31 C32 N7 C33 -0.5(9) . . . . ?
C32 N7 C33 C34 -0.4(9) . . . . ?
C31 C30 C34 C33 -0.1(7) . . . . ?
C29 C30 C34 C33 175.1(4) . . . . ?
N7 C33 C34 C30 0.7(9) . . . . ?
C39 C35 C36 C37 1.6(8) . . . . ?
C107 C35 C36 C37 -176.0(5) . . . . ?
C35 C36 C37 N8 -0.6(10) . . . . ?
C36 C37 N8 C38 -0.5(10) . . . . ?
C37 N8 C38 C39 0.7(12) . . . . ?
C36 C35 C39 C38 -1.5(9) . . . . ?
C107 C35 C39 C38 176.0(5) . . . . ?
N8 C38 C39 C35 0.4(13) . . . . ?
C43 C35 C40 C41 -4.6(18) . . . . ?
C107 C35 C40 C41 -173.3(11) . . . . ?
C42 N8 C41 C40 20(2) . . . . ?
C35 C40 C41 N8 -9(3) . . . . ?
C41 N8 C42 C43 -19.3(17) . . . . ?
N8 C42 C43 C35 7.1(17) . . . . ?
C40 C35 C43 C42 4.1(16) . . . . ?
C107 C35 C43 C42 173.1(9) . . . . ?
C59 N16 C44 N9 -4.7(5) . . . . ?
C59 N16 C44 C45 170.2(3) . . . . ?
C47 N9 C44 N16 172.0(3) . . . . ?
Tb1 N9 C44 N16 -34.1(5) . . . . ?
C47 N9 C44 C45 -3.4(4) . . . . ?
Tb1 N9 C44 C45 150.5(2) . . . . ?
N16 C44 C45 C46 -174.6(3) . . . . ?
N9 C44 C45 C46 1.2(4) . . . . ?
N16 C44 C45 C60 3.5(6) . . . . ?
N9 C44 C45 C60 179.3(4) . . . . ?
C60 C45 C46 C63 0.7(6) . . . . ?
C44 C45 C46 C63 179.1(3) . . . . ?
C60 C45 C46 C47 -177.0(3) . . . . ?
C44 C45 C46 C47 1.4(4) . . . . ?
C48 N13 C47 N9 5.2(5) . . . . ?
C48 N13 C47 C46 -167.9(3) . . . . ?
C44 N9 C47 N13 -169.4(3) . . . . ?
Tb1 N9 C47 N13 36.2(4) . . . . ?
C44 N9 C47 C46 4.3(4) . . . . ?
Tb1 N9 C47 C46 -150.0(2) . . . . ?
C45 C46 C47 N13 170.6(3) . . . . ?
C63 C46 C47 N13 -6.7(6) . . . . ?
C45 C46 C47 N9 -3.6(4) . . . . ?
C63 C46 C47 N9 179.1(4) . . . . ?
C47 N13 C48 N10 -6.7(5) . . . . ?
C47 N13 C48 C49 167.3(3) . . . . ?
C51 N10 C48 N13 170.5(3) . . . . ?
Tb1 N10 C48 N13 -33.2(5) . . . . ?
C51 N10 C48 C49 -4.1(4) . . . . ?
Tb1 N10 C48 C49 152.2(2) . . . . ?
N13 C48 C49 C50 -172.2(3) . . . . ?
N10 C48 C49 C50 2.8(4) . . . . ?
N13 C48 C49 C64 7.2(6) . . . . ?
N10 C48 C49 C64 -177.9(4) . . . . ?
C64 C49 C50 C67 -0.8(5) . . . . ?
C48 C49 C50 C67 178.6(3) . . . . ?
C64 C49 C50 C51 -179.8(3) . . . . ?
C48 C49 C50 C51 -0.4(4) . . . . ?
C52 N14 C51 N10 6.5(5) . . . . ?
C52 N14 C51 C50 -169.6(3) . . . . ?
C48 N10 C51 N14 -172.6(3) . . . . ?
Tb1 N10 C51 N14 31.6(5) . . . . ?
C48 N10 C51 C50 3.8(4) . . . . ?
Tb1 N10 C51 C50 -152.0(2) . . . . ?
C49 C50 C51 N14 174.6(3) . . . . ?
C67 C50 C51 N14 -4.2(6) . . . . ?
C49 C50 C51 N10 -2.1(4) . . . . ?
C67 C50 C51 N10 179.0(4) . . . . ?
C51 N14 C52 N11 -4.7(5) . . . . ?
C51 N14 C52 C53 172.4(3) . . . . ?
C55 N11 C52 N14 173.8(3) . . . . ?
Tb1 N11 C52 N14 -35.1(4) . . . . ?
C55 N11 C52 C53 -3.6(4) . . . . ?
Tb1 N11 C52 C53 147.5(2) . . . . ?
N14 C52 C53 C54 -176.9(3) . . . . ?
N11 C52 C53 C54 0.6(4) . . . . ?
N14 C52 C53 C68 4.1(6) . . . . ?
N11 C52 C53 C68 -178.4(4) . . . . ?
C68 C53 C54 C71 1.9(6) . . . . ?
C52 C53 C54 C71 -177.2(3) . . . . ?
C68 C53 C54 C55 -178.5(3) . . . . ?
C52 C53 C54 C55 2.4(4) . . . . ?
C56 N15 C55 N11 5.5(5) . . . . ?
C56 N15 C55 C54 -169.4(3) . . . . ?
C52 N11 C55 N15 -170.2(3) . . . . ?
Tb1 N11 C55 N15 37.5(4) . . . . ?
C52 N11 C55 C54 5.1(4) . . . . ?
Tb1 N11 C55 C54 -147.2(2) . . . . ?
C53 C54 C55 N15 170.9(3) . . . . ?
C71 C54 C55 N15 -9.5(6) . . . . ?
C53 C54 C55 N11 -4.8(4) . . . . ?
C71 C54 C55 N11 174.8(4) . . . . ?
C55 N15 C56 N12 -7.7(5) . . . . ?
C55 N15 C56 C57 167.8(3) . . . . ?
C59 N12 C56 N15 172.6(3) . . . . ?
Tb1 N12 C56 N15 -34.0(4) . . . . ?
C59 N12 C56 C57 -3.4(4) . . . . ?
Tb1 N12 C56 C57 150.0(2) . . . . ?
N15 C56 C57 C72 5.2(6) . . . . ?
N12 C56 C57 C72 -178.5(3) . . . . ?
N15 C56 C57 C58 -174.3(3) . . . . ?
N12 C56 C57 C58 2.0(4) . . . . ?
C72 C57 C58 C75 -1.5(5) . . . . ?
C56 C57 C58 C75 178.0(3) . . . . ?
C72 C57 C58 C59 -179.4(3) . . . . ?
C56 C57 C58 C59 0.1(4) . . . . ?
C44 N16 C59 N12 4.6(5) . . . . ?
C44 N16 C59 C58 -171.3(3) . . . . ?
C56 N12 C59 N16 -172.9(3) . . . . ?
Tb1 N12 C59 N16 34.3(4) . . . . ?
C56 N12 C59 C58 3.4(4) . . . . ?
Tb1 N12 C59 C58 -149.4(2) . . . . ?
C57 C58 C59 N16 174.4(3) . . . . ?
C75 C58 C59 N16 -3.2(6) . . . . ?
C57 C58 C59 N12 -2.2(4) . . . . ?
C75 C58 C59 N12 -179.7(4) . . . . ?
C46 C45 C60 C61 -1.6(6) . . . . ?
C44 C45 C60 C61 -179.5(4) . . . . ?
C45 C60 C61 O1 -178.2(4) . . . . ?
C45 C60 C61 C62 1.6(6) . . . . ?
O1 C61 C62 O2 -1.8(6) . . . . ?
C60 C61 C62 O2 178.4(4) . . . . ?
O1 C61 C62 C63 179.1(4) . . . . ?
C60 C61 C62 C63 -0.7(7) . . . . ?
O2 C62 C63 C46 -179.2(4) . . . . ?
C61 C62 C63 C46 -0.2(6) . . . . ?
C45 C46 C63 C62 0.2(6) . . . . ?
C47 C46 C63 C62 177.2(4) . . . . ?
C50 C49 C64 C65 -1.4(5) . . . . ?
C48 C49 C64 C65 179.3(4) . . . . ?
C49 C64 C65 O3 -176.6(3) . . . . ?
C49 C64 C65 C66 1.7(5) . . . . ?
O3 C65 C66 O4 -0.5(5) . . . . ?
C64 C65 C66 O4 -178.9(3) . . . . ?
O3 C65 C66 C67 178.7(3) . . . . ?
C64 C65 C66 C67 0.2(5) . . . . ?
O4 C66 C67 C50 176.7(3) . . . . ?
C65 C66 C67 C50 -2.4(5) . . . . ?
C49 C50 C67 C66 2.8(5) . . . . ?
C51 C50 C67 C66 -178.5(3) . . . . ?
C54 C53 C68 C69 -4.0(5) . . . . ?
C52 C53 C68 C69 174.9(4) . . . . ?
C53 C68 C69 O5 -175.6(4) . . . . ?
C53 C68 C69 C70 2.4(6) . . . . ?
O5 C69 C70 O6 0.9(5) . . . . ?
C68 C69 C70 O6 -177.3(4) . . . . ?
O5 C69 C70 C71 179.5(4) . . . . ?
C68 C69 C70 C71 1.3(6) . . . . ?
O6 C70 C71 C54 175.0(4) . . . . ?
C69 C70 C71 C54 -3.4(6) . . . . ?
C53 C54 C71 C70 1.9(6) . . . . ?
C55 C54 C71 C70 -177.7(4) . . . . ?
C58 C57 C72 C73 -1.8(5) . . . . ?
C56 C57 C72 C73 178.8(4) . . . . ?
C57 C72 C73 O7 -173.6(4) . . . . ?
C57 C72 C73 C74 3.9(6) . . . . ?
O7 C73 C74 O8 -4.7(5) . . . . ?
C72 C73 C74 O8 177.6(4) . . . . ?
O7 C73 C74 C75 175.0(4) . . . . ?
C72 C73 C74 C75 -2.8(6) . . . . ?
O8 C74 C75 C58 179.0(4) . . . . ?
C73 C74 C75 C58 -0.6(6) . . . . ?
C57 C58 C75 C74 2.7(5) . . . . ?
C59 C58 C75 C74 180.0(4) . . . . ?
C60 C61 O1 C76 -0.9(7) . . . . ?
C62 C61 O1 C76 179.3(5) . . . . ?
C61 O1 C76 C77 173.1(5) . . . . ?
O1 C76 C77 C78 58.6(10) . . . . ?
C63 C62 O2 C79 15.7(7) . . . . ?
C61 C62 O2 C79 -163.4(5) . . . . ?
C62 O2 C79 C80 164.0(5) . . . . ?
O2 C79 C80 C81 -59.4(8) . . . . ?
C64 C65 O3 C82 4.5(5) . . . . ?
C66 C65 O3 C82 -173.9(3) . . . . ?
C65 O3 C82 C83 168.6(3) . . . . ?
O3 C82 C83 C84 -63.8(5) . . . . ?
C67 C66 O4 C85 -0.5(5) . . . . ?
C65 C66 O4 C85 178.7(3) . . . . ?
C66 O4 C85 C86 -174.3(3) . . . . ?
O4 C85 C86 C87 176.3(3) . . . . ?
C68 C69 O5 C88 -11.9(6) . . . . ?
C70 C69 O5 C88 170.0(4) . . . . ?
C69 O5 C88 C89 179.4(4) . . . . ?
O5 C88 C89 C90 50.0(6) . . . . ?
C71 C70 O6 C91 -2.6(6) . . . . ?
C69 C70 O6 C91 175.9(4) . . . . ?
C70 O6 C91 C92 -175.9(5) . . . . ?
O6 C91 C92 C93 -170.4(6) . . . . ?
C72 C73 O7 C94 2.3(6) . . . . ?
C74 C73 O7 C94 -175.4(4) . . . . ?
C73 O7 C94 C95 171.6(4) . . . . ?
O7 C94 C95 C96 58.2(6) . . . . ?
C75 C74 O8 C97 -0.7(7) . . . . ?
C73 C74 O8 C97 178.9(5) . . . . ?
C74 O8 C97 C98 -161.8(6) . . . . ?
C74 O8 C97 C100 156.7(6) . . . . ?
O8 C97 C98 C99 -72.5(11) . . . . ?
O8 C97 C100 C101 67.9(10) . . . . ?
C104 C105 C106 C106 -178.1(16) . . . 2_766 ?
N1 C1 C107 C16 3.4(6) . . . . ?
C2 C1 C107 C16 -169.6(4) . . . . ?
N1 C1 C107 C35 175.4(3) . . . . ?
C2 C1 C107 C35 2.4(5) . . . . ?
N4 C16 C107 C1 -0.8(6) . . . . ?
C15 C16 C107 C1 173.1(3) . . . . ?
N4 C16 C107 C35 -172.9(3) . . . . ?
C15 C16 C107 C35 1.1(5) . . . . ?
C40 C35 C107 C1 -111.6(9) . . . . ?
C39 C35 C107 C1 112.1(5) . . . . ?
C36 C35 C107 C1 -70.5(5) . . . . ?
C43 C35 C107 C1 80.2(8) . . . . ?
C40 C35 C107 C16 61.2(9) . . . . ?
C39 C35 C107 C16 -75.1(6) . . . . ?
C36 C35 C107 C16 102.3(5) . . . . ?
C43 C35 C107 C16 -107.0(7) . . . . ?

_refine_diff_density_max         2.263
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.106



_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  graphite
_chemical_absolute_configuration ?
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2293115'
loop_
_audit_author_name
_audit_author_address
'Yoji Horii'
;Nara Womens University
Japan
;
_audit_update_record             
;
2023-09-06 deposited with the CCDC.	2023-11-24 downloaded from the CCDC.
;

_vrf_PLAT213_5                   
;
PROBLEM: Atom C104            has ADP max/min Ratio .....        5.0 prolat
RESPONSE: This alert stems from thermal motion on alkyl chains.
;
_vrf_PLAT220_5                   
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range       10.0 Ratio
RESPONSE: This alert stems from thermal motion on alkyl chains.
;
_vrf_PLAT230_5                   
;
PROBLEM: Hirshfeld Test Diff for    C109     --C110     .        7.3 s.u.
RESPONSE: This alert stems from thermal motion on alkyl chains.
;
_vrf_PLAT360_5                   
;
PROBLEM: Short  C(sp3)-C(sp3) Bond  C109     - C110     .       1.32 Ang.
RESPONSE: This alert stems from thermal motion on alkyl chains.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C105.46 H106.91 Cl2.91 N16 O8 Tb'
_chemical_formula_weight         1988.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   13.14280(10)
_cell_length_b                   17.69370(10)
_cell_length_c                   21.7886(2)
_cell_angle_alpha                106.1290(10)
_cell_angle_beta                 103.3890(10)
_cell_angle_gamma                94.4290(10)
_cell_volume                     4680.46(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    153

_cell_measurement_reflns_used    67232

_cell_measurement_theta_min      2.0980

_cell_measurement_theta_max      34.4940


_exptl_crystal_description       block

_exptl_crystal_colour            black

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_F_000             2060
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.533

_exptl_crystal_size_mid          0.160

_exptl_crystal_size_min          0.146

_exptl_absorpt_coefficient_mu    0.907
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.78914

_exptl_absorpt_correction_T_max  1.00000

_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'

_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            52084
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_av_R_equivalents  0.0145
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.093
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             21328
_reflns_number_gt                20621
_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       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    ?

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'

_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;

_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)+(0.0531P)²+5.6162P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    ?

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21328
_refine_ls_number_parameters     1253
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0909
_refine_ls_wR_factor_gt          0.0901
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.041
_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
Tb1 Tb 0.35157(2) 0.39795(2) 0.22414(2) 0.01588(4) Uani 1 1 d . . . . .
O1 O -0.07063(12) 0.70240(9) 0.13991(8) 0.0248(3) Uani 1 1 d . . . . .
O2 O 0.10249(13) 0.79187(10) 0.16128(9) 0.0298(4) Uani 1 1 d . . . . .
O3 O -0.27391(13) 0.21014(10) 0.15113(9) 0.0290(3) Uani 1 1 d . . . . .
O4 O 0.72850(14) 0.82207(10) 0.43866(10) 0.0370(4) Uani 1 1 d . . . . .
O5 O 0.80944(14) 0.73656(11) 0.50731(9) 0.0328(4) Uani 1 1 d . . . . .
O6 O 0.61000(15) 0.24342(11) 0.53632(8) 0.0342(4) Uani 1 1 d . . . . .
O7 O -0.18553(14) 0.12343(10) 0.21799(10) 0.0342(4) Uani 1 1 d . . . . .
N1 N 0.43336(14) 0.51694(10) 0.31824(8) 0.0197(3) Uani 1 1 d . . . . .
N2 N 0.45094(14) 0.47185(10) 0.17233(8) 0.0184(3) Uani 1 1 d . . . . .
N3 N 0.06465(14) 0.43361(10) 0.18241(9) 0.0194(3) Uani 1 1 d . . . . .
N4 N 0.17811(14) 0.35948(10) 0.23934(8) 0.0189(3) Uani 1 1 d . . . . .
O8 O 0.44796(17) 0.13445(11) 0.47589(10) 0.0394(4) Uani 1 1 d . . . . .
N5 N 0.32916(14) 0.25377(10) 0.17878(8) 0.0189(3) Uani 1 1 d . . . . .
N6 N 0.52808(15) 0.46062(11) 0.40006(9) 0.0230(4) Uani 1 1 d . . . . .
N7 N 0.22180(15) 0.26702(11) 0.30176(9) 0.0220(3) Uani 1 1 d . . . . .
N8 N 0.37861(14) 0.62088(10) 0.27088(9) 0.0201(3) Uani 1 1 d . . . . .
N9 N 0.25044(14) 0.36443(10) 0.10927(8) 0.0184(3) Uani 1 1 d . . . . .
N10 N 0.36964(14) 0.37140(11) 0.33061(9) 0.0207(3) Uani 1 1 d . . . . .
N11 N 0.52913(14) 0.36202(10) 0.24279(8) 0.0188(3) Uani 1 1 d . . . . .
N12 N 0.24363(14) 0.50485(10) 0.22577(8) 0.0186(3) Uani 1 1 d . . . . .
N13 N -0.0962(2) 0.05042(13) -0.03631(14) 0.0463(6) Uani 1 1 d . . . . .
N14 N 0.21917(17) 0.59228(13) -0.07245(10) 0.0309(4) Uani 1 1 d . . . . .
N15 N 0.94499(16) 0.61959(13) 0.32188(11) 0.0345(5) Uani 1 1 d . . . . .
C1 C 0.27829(16) 0.52703(12) 0.03197(10) 0.0202(4) Uani 1 1 d . . . . .
C2 C 0.30624(16) 0.48498(12) 0.08278(10) 0.0194(4) Uani 1 1 d . . . . .
C3 C 0.63149(16) 0.48490(12) 0.24342(10) 0.0198(4) Uani 1 1 d . . . . .
C4 C 0.23705(17) 0.20740(12) 0.13831(10) 0.0206(4) Uani 1 1 d . . . . .
C5 C 0.16227(16) 0.22954(12) 0.09204(10) 0.0203(4) Uani 1 1 d . . . . .
C6 C 0.44264(16) 0.59188(12) 0.31239(10) 0.0198(4) Uani 1 1 d . . . . .
C7 C 0.38538(17) 0.20510(12) 0.20775(10) 0.0206(4) Uani 1 1 d . . . . .
C8 C 0.23229(18) 0.12821(13) 0.14446(12) 0.0267(4) Uani 1 1 d . . . . .
H1 H 0.176143 0.085151 0.122159 0.032 Uiso 1 1 calc R U . . .
C9 C 0.19048(19) 0.56575(14) 0.02483(11) 0.0264(4) Uani 1 1 d . . . . .
H2 H 0.148855 0.571303 0.055675 0.032 Uiso 1 1 calc R U . . .
C10 C 0.07264(17) 0.16716(12) 0.04790(11) 0.0232(4) Uani 1 1 d . . . . .
C11 C 0.57736(18) 0.72077(13) 0.37491(11) 0.0257(4) Uani 1 1 d . . . . .
H79 H 0.544459 0.753321 0.350545 0.031 Uiso 1 1 calc R U . . .
C12 C 0.40681(16) 0.50912(12) 0.12777(10) 0.0194(4) Uani 1 1 d . . . . .
C13 C 0.53908(17) 0.15934(13) 0.26691(11) 0.0234(4) Uani 1 1 d . . . . .
C14 C 0.57796(17) 0.59588(13) 0.39999(10) 0.0227(4) Uani 1 1 d . . . . .
C15 C 0.11220(16) 0.56780(12) 0.17957(10) 0.0191(4) Uani 1 1 d . . . . .
C16 C 0.66914(18) 0.62477(14) 0.45144(11) 0.0255(4) Uani 1 1 d . . . . .
H80 H 0.697803 0.593270 0.478157 0.031 Uiso 1 1 calc R U . . .
C17 C 0.71646(18) 0.70135(14) 0.46215(11) 0.0270(5) Uani 1 1 d . . . . .
C18 C 0.53354(17) 0.64243(13) 0.36271(10) 0.0221(4) Uani 1 1 d . . . . .
C19 C 0.47159(18) 0.33482(13) 0.41674(11) 0.0242(4) Uani 1 1 d . . . . .
C20 C 0.55653(17) 0.29719(12) 0.26193(10) 0.0203(4) Uani 1 1 d . . . . .
C21 C 0.13886(16) 0.49518(12) 0.19460(10) 0.0183(4) Uani 1 1 d . . . . .
C22 C 0.15665(17) 0.29646(12) 0.26104(10) 0.0204(4) Uani 1 1 d . . . . .
C23 C 0.48129(18) 0.57556(13) 0.13154(11) 0.0240(4) Uani 1 1 d . . . . .
H3 H 0.469441 0.612069 0.106797 0.029 Uiso 1 1 calc R U . . .
C24 C 0.08345(16) 0.37275(12) 0.20541(10) 0.0190(4) Uani 1 1 d . . . . .
C25 C 0.51144(17) 0.51800(13) 0.37221(10) 0.0212(4) Uani 1 1 d . . . . .
C26 C 0.33618(18) 0.52311(14) -0.01427(11) 0.0246(4) Uani 1 1 d . . . . .
H4 H 0.397356 0.497604 -0.011390 0.030 Uiso 1 1 calc R U . . .
C27 C 0.38324(18) 0.27751(13) 0.38658(11) 0.0241(4) Uani 1 1 d . . . . .
C28 C 0.73932(16) 0.53296(12) 0.26746(10) 0.0207(4) Uani 1 1 d . . . . .
C29 C 0.23454(16) 0.41779(12) 0.07430(10) 0.0195(4) Uani 1 1 d . . . . .
C30 C -0.11054(17) 0.29796(13) 0.17225(11) 0.0227(4) Uani 1 1 d . . . . .
H81 H -0.143412 0.331230 0.148641 0.027 Uiso 1 1 calc R U . . .
C31 C 0.54944(19) 0.32811(14) 0.46934(11) 0.0271(4) Uani 1 1 d . . . . .
H82 H 0.608575 0.368772 0.491666 0.032 Uiso 1 1 calc R U . . .
C32 C 0.67106(19) 0.74937(13) 0.42410(12) 0.0279(5) Uani 1 1 d . . . . .
C33 C 0.30444(19) 0.55649(15) -0.06458(12) 0.0294(5) Uani 1 1 d . . . . .
H5 H 0.345929 0.553686 -0.095290 0.035 Uiso 1 1 calc R U . . .
C34 C 0.57089(18) 0.57606(13) 0.17681(11) 0.0242(4) Uani 1 1 d . . . . .
H6 H 0.634233 0.612937 0.189997 0.029 Uiso 1 1 calc R U . . .
C35 C -0.0093(2) 0.14145(14) 0.07069(14) 0.0321(5) Uani 1 1 d . . . . .
H7 H -0.009607 0.162938 0.115736 0.039 Uiso 1 1 calc R U . . .
C36 C 0.17033(16) 0.30215(12) 0.07805(10) 0.0196(4) Uani 1 1 d . . . . .
C37 C -0.01217(18) 0.20049(13) 0.24454(12) 0.0252(4) Uani 1 1 d . . . . .
H83 H 0.021474 0.168413 0.269125 0.030 Uiso 1 1 calc R U . . .
C38 C 0.01658(17) 0.66845(12) 0.15487(10) 0.0212(4) Uani 1 1 d . . . . .
C39 C 0.11372(17) 0.71984(12) 0.17022(11) 0.0223(4) Uani 1 1 d . . . . .
C40 C 0.55243(16) 0.51015(12) 0.20139(10) 0.0194(4) Uani 1 1 d . . . . .
C41 C 0.01550(16) 0.59078(12) 0.15666(10) 0.0203(4) Uani 1 1 d . . . . .
H84 H -0.048720 0.554711 0.142791 0.024 Uiso 1 1 calc R U . . .
C42 C 0.20522(16) 0.62023(12) 0.20101(10) 0.0197(4) Uani 1 1 d . . . . .
C43 C 0.3685(2) 0.21006(14) 0.40558(11) 0.0271(5) Uani 1 1 d . . . . .
H85 H 0.306204 0.171939 0.385172 0.033 Uiso 1 1 calc R U . . .
C44 C 0.49029(17) 0.22489(12) 0.24649(10) 0.0206(4) Uani 1 1 d . . . . .
C45 C 0.32307(18) 0.12732(13) 0.18803(12) 0.0268(4) Uani 1 1 d . . . . .
H8 H 0.342524 0.083612 0.203021 0.032 Uiso 1 1 calc R U . . .
C46 C 0.04490(17) 0.26456(13) 0.23687(11) 0.0219(4) Uani 1 1 d . . . . .
C47 C 0.13769(17) 0.38990(13) 0.02188(10) 0.0228(4) Uani 1 1 d . . . . .
H9 H 0.107668 0.416780 -0.008479 0.027 Uiso 1 1 calc R U . . .
C48 C -0.16885(17) 0.23304(13) 0.17865(12) 0.0245(4) Uani 1 1 d . . . . .
C49 C 0.1643(2) 0.59625(15) -0.02798(12) 0.0302(5) Uani 1 1 d . . . . .
H10 H 0.103060 0.621628 -0.032580 0.036 Uiso 1 1 calc R U . . .
C50 C 0.28516(16) 0.58084(12) 0.23339(10) 0.0189(4) Uani 1 1 d . . . . .
C51 C -0.00228(17) 0.31241(12) 0.20170(11) 0.0212(4) Uani 1 1 d . . . . .
C52 C 0.09792(17) 0.31850(13) 0.02418(11) 0.0231(4) Uani 1 1 d . . . . .
H11 H 0.034593 0.285408 -0.004143 0.028 Uiso 1 1 calc R U . . .
C53 C -0.11962(18) 0.18462(13) 0.21532(12) 0.0260(4) Uani 1 1 d . . . . .
C54 C 0.20871(17) 0.69648(12) 0.19533(11) 0.0228(4) Uani 1 1 d . . . . .
H86 H 0.273797 0.731361 0.208174 0.027 Uiso 1 1 calc R U . . .
C55 C 0.46015(17) 0.39406(13) 0.38126(10) 0.0219(4) Uani 1 1 d . . . . .
C56 C 0.66764(18) 0.31124(14) 0.29550(11) 0.0260(4) Uani 1 1 d . . . . .
H12 H 0.706087 0.275668 0.313633 0.031 Uiso 1 1 calc R U . . .
C57 C 0.70666(18) 0.38416(14) 0.29632(11) 0.0264(4) Uani 1 1 d . . . . .
H13 H 0.777306 0.410569 0.316240 0.032 Uiso 1 1 calc R U . . .
N16 N 0.6232(2) 0.03235(15) 0.30330(15) 0.0447(6) Uani 1 1 d . . . . .
C58 C 0.62020(16) 0.41460(12) 0.26098(10) 0.0204(4) Uani 1 1 d . . . . .
C59 C -0.16943(17) 0.66057(13) 0.13793(12) 0.0255(4) Uani 1 1 d . . . . .
H25 H -0.162224 0.641036 0.176896 0.031 Uiso 1 1 calc R U . . .
H26 H -0.193601 0.614417 0.097276 0.031 Uiso 1 1 calc R U . . .
C60 C 0.4482(2) 0.20027(15) 0.45556(12) 0.0298(5) Uani 1 1 d . . . . .
C61 C -0.32815(18) 0.26039(14) 0.11800(12) 0.0276(5) Uani 1 1 d . . . . .
H27 H -0.294685 0.267502 0.083274 0.033 Uiso 1 1 calc R U . . .
H28 H -0.324287 0.313370 0.149967 0.033 Uiso 1 1 calc R U . . .
C62 C 0.5492(2) 0.09143(14) 0.22017(13) 0.0319(5) Uani 1 1 d . . . . .
H14 H 0.527668 0.086563 0.174333 0.038 Uiso 1 1 calc R U . . .
C63 C 0.8608(2) 0.64979(15) 0.33595(13) 0.0332(5) Uani 1 1 d . . . . .
H15 H 0.871631 0.702368 0.365370 0.040 Uiso 1 1 calc R U . . .
C64 C 0.5378(2) 0.25988(15) 0.48814(11) 0.0289(5) Uani 1 1 d . . . . .
C65 C -0.0908(2) 0.08407(16) 0.02696(17) 0.0429(7) Uani 1 1 d . . . . .
H16 H -0.146777 0.067616 0.043439 0.051 Uiso 1 1 calc R U . . .
C66 C 0.31853(17) 0.30402(13) 0.33471(10) 0.0215(4) Uani 1 1 d . . . . .
C67 C 0.6983(2) 0.30464(16) 0.57346(12) 0.0336(5) Uani 1 1 d . . . . .
H29 H 0.672779 0.354333 0.593856 0.040 Uiso 1 1 calc R U . . .
H30 H 0.740310 0.315554 0.543752 0.040 Uiso 1 1 calc R U . . .
C68 C 0.75861(18) 0.60971(14) 0.31058(11) 0.0267(4) Uani 1 1 d . . . . .
H17 H 0.701645 0.634673 0.322655 0.032 Uiso 1 1 calc R U . . .
C69 C 0.82615(18) 0.50252(14) 0.24969(11) 0.0258(4) Uani 1 1 d . . . . .
H18 H 0.817300 0.451464 0.218224 0.031 Uiso 1 1 calc R U . . .
C70 C 0.8659(2) 0.68831(18) 0.54154(13) 0.0393(6) Uani 1 1 d . . . . .
H31 H 0.872283 0.637802 0.509747 0.047 Uiso 1 1 calc R U . . .
H32 H 0.828508 0.675697 0.572854 0.047 Uiso 1 1 calc R U . . .
C71 C 0.0681(2) 0.13242(15) -0.01790(12) 0.0329(5) Uani 1 1 d . . . . .
H19 H 0.122483 0.147785 -0.036042 0.040 Uiso 1 1 calc R U . . .
C72 C -0.0172(2) 0.07470(16) -0.05720(14) 0.0430(7) Uani 1 1 d . . . . .
H20 H -0.018515 0.051098 -0.102287 0.052 Uiso 1 1 calc R U . . .
C73 C 0.92535(19) 0.54705(15) 0.27812(13) 0.0310(5) Uani 1 1 d . . . . .
H21 H 0.983657 0.524527 0.265701 0.037 Uiso 1 1 calc R U . . .
C74 C -0.44133(19) 0.22258(16) 0.08736(13) 0.0332(5) Uani 1 1 d . . . . .
H33 H -0.472127 0.210509 0.121581 0.040 Uiso 1 1 calc R U . . .
H34 H -0.444917 0.171848 0.052633 0.040 Uiso 1 1 calc R U . . .
C75 C 0.5743(2) 0.16285(16) 0.33252(13) 0.0327(5) Uani 1 1 d . . . . .
H22 H 0.570991 0.208798 0.366746 0.039 Uiso 1 1 calc R U . . .
C76 C 0.1940(2) 0.83895(16) 0.15928(18) 0.0446(7) Uani 1 1 d . . . . .
H35 H 0.253539 0.840583 0.197230 0.053 Uiso 1 1 calc R U . . .
H36 H 0.179755 0.894115 0.163944 0.053 Uiso 1 1 calc R U . . .
C77 C -0.24695(19) 0.71885(15) 0.13848(14) 0.0324(5) Uani 1 1 d . . . . .
H37 H -0.319624 0.689194 0.124695 0.039 Uiso 1 1 calc R U . . .
H38 H -0.240686 0.746719 0.105603 0.039 Uiso 1 1 calc R U . . .
C78 C 0.6146(2) 0.09823(19) 0.34768(16) 0.0431(7) Uani 1 1 d . . . . .
H23 H 0.637710 0.101432 0.393120 0.052 Uiso 1 1 calc R U . . .
C79 C 0.7661(2) 0.27701(18) 0.62672(13) 0.0379(6) Uani 1 1 d . . . . .
H39 H 0.817168 0.323057 0.658444 0.045 Uiso 1 1 calc R U . . .
H40 H 0.720179 0.258041 0.651253 0.045 Uiso 1 1 calc R U . . .
C80 C 0.5909(2) 0.03070(16) 0.24087(16) 0.0403(6) Uani 1 1 d . . . . .
H24 H 0.596815 -0.015557 0.207820 0.048 Uiso 1 1 calc R U . . .
C81 C 0.9741(2) 0.7356(2) 0.57856(15) 0.0492(8) Uani 1 1 d . . . . .
H41 H 0.965480 0.787009 0.608092 0.059 Uiso 1 1 calc R U . . .
H42 H 1.012603 0.706126 0.606804 0.059 Uiso 1 1 calc R U . . .
C82 C -0.0878(3) 0.01066(18) 0.2031(2) 0.0511(8) Uani 1 1 d . . . . .
H43 H -0.045049 0.040618 0.183186 0.061 Uiso 1 1 calc R U . . .
H44 H -0.144546 -0.026646 0.166671 0.061 Uiso 1 1 calc R U . . .
C83 C -0.5056(2) 0.2780(2) 0.05681(15) 0.0486(7) Uani 1 1 d . . . . .
H45 H -0.510393 0.325244 0.092580 0.058 Uiso 1 1 calc R U . . .
H46 H -0.468425 0.296474 0.027757 0.058 Uiso 1 1 calc R U . . .
C84 C -0.2302(2) 0.78035(17) 0.20584(16) 0.0428(6) Uani 1 1 d . . . . .
H47 H -0.239117 0.752656 0.238405 0.051 Uiso 1 1 calc R U . . .
H48 H -0.156744 0.808749 0.220385 0.051 Uiso 1 1 calc R U . . .
C85 C 0.6897(3) 0.87027(17) 0.39849(19) 0.0556(10) Uani 1 1 d . . . . .
H49 H 0.621210 0.885128 0.405391 0.067 Uiso 1 1 calc R U . . .
H50 H 0.678756 0.840620 0.351109 0.067 Uiso 1 1 calc R U . . .
C86 C -0.1375(2) 0.06829(16) 0.24830(16) 0.0373(6) Uani 1 1 d . . . . .
H51 H -0.191769 0.038057 0.260766 0.045 Uiso 1 1 calc R U . . .
H52 H -0.082524 0.098134 0.289346 0.045 Uiso 1 1 calc R U . . .
C87 C 0.7706(3) 0.94415(18) 0.4180(2) 0.0690(13) Uani 1 1 d . . . . .
H53 H 0.740935 0.980695 0.393791 0.083 Uiso 1 1 calc R U . . .
H54 H 0.782540 0.971433 0.465869 0.083 Uiso 1 1 calc R U . . .
C88 C 1.0388(3) 0.7514(2) 0.53502(17) 0.0552(8) Uani 1 1 d . . . . .
H55 H 1.006819 0.788655 0.512500 0.066 Uiso 1 1 calc R U . . .
H56 H 1.037385 0.700950 0.500491 0.066 Uiso 1 1 calc R U . . .
C89 C 0.8265(3) 0.2115(2) 0.60103(16) 0.0501(8) Uani 1 1 d . . . . .
H57 H 0.871783 0.229442 0.575707 0.060 Uiso 1 1 calc R U . . .
H58 H 0.776031 0.164256 0.570656 0.060 Uiso 1 1 calc R U . . .
C90 C 0.8749(3) 0.9293(2) 0.4045(2) 0.0661(11) Uani 1 1 d . . . . .
H59 H 0.863104 0.897291 0.357566 0.079 Uiso 1 1 calc R U . . .
H60 H 0.909114 0.898019 0.432514 0.079 Uiso 1 1 calc R U . . .
C91 C 0.8955(3) 0.1887(2) 0.65801(19) 0.0581(9) Uani 1 1 d . . . . .
H87 H 0.943312 0.235926 0.689120 0.087 Uiso 1 1 calc R U . . .
H88 H 0.937049 0.148357 0.640373 0.087 Uiso 1 1 calc R U . . .
H89 H 0.850230 0.167120 0.681049 0.087 Uiso 1 1 calc R U . . .
C92 C -0.0179(3) -0.0367(2) 0.2388(3) 0.0697(12) Uani 1 1 d . . . . .
H61 H -0.054524 -0.055119 0.268091 0.084 Uiso 1 1 calc R U . . .
H62 H -0.006862 -0.084278 0.205726 0.084 Uiso 1 1 calc R U . . .
C93 C -0.6155(3) 0.2373(4) 0.01705(19) 0.0845(16) Uani 1 1 d . . . . .
H90 H -0.611198 0.193266 -0.020777 0.127 Uiso 1 1 calc R U . . .
H91 H -0.655570 0.275564 0.001005 0.127 Uiso 1 1 calc R U . . .
H92 H -0.651308 0.216446 0.045067 0.127 Uiso 1 1 calc R U . . .
C94 C 0.3604(4) 0.0717(2) 0.4419(2) 0.0757(13) Uani 1 1 d . . . . .
H63 H 0.335635 0.070526 0.395067 0.091 Uiso 0.485(10) 1 calc R U P A 1
H64 H 0.301168 0.081639 0.462600 0.091 Uiso 0.485(10) 1 calc R U P A 1
H65 H 0.351922 0.043474 0.474180 0.091 Uiso 0.515(10) 1 calc R U P A 2
H66 H 0.297074 0.098194 0.434029 0.091 Uiso 0.515(10) 1 calc R U P A 2
C95 C 0.2253(4) 0.8074(3) 0.0966(3) 0.0829(16) Uani 1 1 d . . . . .
H67 H 0.241420 0.752809 0.093008 0.099 Uiso 1 1 calc R U . . .
H68 H 0.164160 0.803487 0.058859 0.099 Uiso 1 1 calc R U . . .
C96 C 0.9486(4) 1.0064(3) 0.4182(2) 0.0937(19) Uani 1 1 d . . . . .
H93 H 0.932685 1.025484 0.379422 0.141 Uiso 1 1 calc R U . . .
H94 H 1.022163 0.996702 0.427576 0.141 Uiso 1 1 calc R U . . .
H95 H 0.938214 1.046657 0.456578 0.141 Uiso 1 1 calc R U . . .
C97 C -0.3056(3) 0.8402(2) 0.2054(2) 0.0659(10) Uani 1 1 d . . . . .
H96 H -0.301022 0.865062 0.170979 0.099 Uiso 1 1 calc R U . . .
H97 H -0.286809 0.881192 0.248704 0.099 Uiso 1 1 calc R U . . .
H98 H -0.377945 0.813361 0.196342 0.099 Uiso 1 1 calc R U . . .
C98 C 1.1533(3) 0.7864(3) 0.5719(2) 0.0747(12) Uani 1 1 d . . . . .
H99 H 1.155280 0.833915 0.608673 0.112 Uiso 1 1 calc R U . . .
H100 H 1.189921 0.801033 0.541553 0.112 Uiso 1 1 calc R U . . .
H101 H 1.188330 0.746961 0.589351 0.112 Uiso 1 1 calc R U . . .
C99 C 0.0882(3) 0.0109(3) 0.2796(3) 0.0938(19) Uani 1 1 d . . . . .
H102 H 0.123080 0.031983 0.251381 0.141 Uiso 1 1 calc R U . . .
H103 H 0.132191 -0.023518 0.298626 0.141 Uiso 1 1 calc R U . . .
H104 H 0.078163 0.055062 0.315368 0.141 Uiso 1 1 calc R U . . .
C100 C 0.4100(4) -0.0938(3) 0.3251(3) 0.0878(17) Uani 1 1 d . . . . .
H105 H 0.346264 -0.133473 0.311256 0.132 Uiso 1 1 calc R U . . .
H106 H 0.471042 -0.120768 0.319096 0.132 Uiso 1 1 calc R U . . .
H107 H 0.400806 -0.057532 0.298122 0.132 Uiso 1 1 calc R U . . .
C102 C 0.3527(8) 0.0158(4) 0.3859(4) 0.067(3) Uani 0.515(10) 1 d . . P A 2
H69 H 0.371014 0.040859 0.353656 0.080 Uiso 0.515(10) 1 calc R U P A 2
H70 H 0.278536 -0.011106 0.367366 0.080 Uiso 0.515(10) 1 calc R U P A 2
C103 C 0.4279(7) -0.0486(5) 0.3948(4) 0.145(3) Uani 1 1 d . . . . .
H71 H 0.459123 -0.087954 0.415101 0.174 Uiso 0.485(10) 1 calc R U P A 1
H72 H 0.489789 -0.009826 0.399381 0.174 Uiso 0.485(10) 1 calc R U P A 1
H73 H 0.502764 -0.024016 0.415622 0.174 Uiso 0.515(10) 1 calc R U P A 2
H74 H 0.405065 -0.081509 0.420670 0.174 Uiso 0.515(10) 1 calc R U P A 2
C104 C 0.3929(17) -0.0069(5) 0.4449(4) 0.169(10) Uani 0.485(10) 1 d . U P A 1
H75 H 0.449275 0.002744 0.486401 0.203 Uiso 0.485(10) 1 calc R U P A 1
H76 H 0.331533 -0.040393 0.447943 0.203 Uiso 0.485(10) 1 calc R U P A 1
Cl1 Cl 0.16822(13) 0.48572(8) 0.37903(7) 0.0719(4) Uani 0.771(2) 1 d . . P B 3
Cl2 Cl 0.16079(14) 0.55410(9) 0.51479(6) 0.0774(4) Uani 0.771(2) 1 d . . P B 3
Cl4 Cl 0.0313(4) 0.4344(3) 0.3678(2) 0.0706(14) Uani 0.229(2) 1 d . . P B 4
C106 C 0.0911(5) 0.5284(4) 0.4302(2) 0.0950(17) Uani 0.771(2) 1 d . . P B 3
H117 H 0.026333 0.490451 0.421723 0.114 Uiso 0.771(2) 1 calc R U P B 3
H118 H 0.069394 0.576744 0.419844 0.114 Uiso 0.771(2) 1 calc R U P B 3
Cl5 Cl 0.4879(5) 0.0002(2) 0.03767(18) 0.153(2) Uani 0.454(4) 1 d . . P C -1
Cl6 Cl 0.3314(4) 0.0098(3) -0.06960(19) 0.148(2) Uani 0.454(4) 1 d . . P C -1
C107 C 0.3476(4) 0.0330(3) 0.0227(3) 0.0357(13) Uani 0.454(4) 1 d . . P C -1
H115 H 0.294772 -0.000390 0.033719 0.043 Uiso 0.454(4) 1 calc R U P C -1
H116 H 0.348798 0.090095 0.045323 0.043 Uiso 0.454(4) 1 calc R U P C -1
C109 C 0.3176(5) 0.8553(6) 0.0903(6) 0.191(5) Uani 1 1 d D . . . .
H77 H 0.300433 0.859669 0.044810 0.229 Uiso 1 1 calc R U . . .
H78 H 0.325073 0.909725 0.120976 0.229 Uiso 1 1 calc R U . . .
C110 C 0.4108(6) 0.8315(7) 0.1015(7) 0.293(10) Uani 1 1 d D U . . .
H108 H 0.463394 0.869173 0.095404 0.439 Uiso 1 1 calc R U . . .
H109 H 0.431513 0.828949 0.146976 0.439 Uiso 1 1 calc R U . . .
H110 H 0.406739 0.778623 0.070398 0.439 Uiso 1 1 calc R U . . .
Cl3 Cl 0.2472(4) 0.4985(2) 0.4432(2) 0.0648(12) Uani 0.229(2) 1 d . . P B 4
C108 C 0.0911(5) 0.5284(4) 0.4302(2) 0.0950(17) Uani 0.229(2) 1 d . . P B 4
H119 H 0.065974 0.536752 0.470741 0.114 Uiso 0.229(2) 1 calc R U P B 4
H120 H 0.083109 0.574602 0.413240 0.114 Uiso 0.229(2) 1 calc R U P B 4


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 N9 2.4282(17) . ?
Tb1 N5 2.4330(17) . ?
Tb1 N2 2.4350(17) . ?
Tb1 N11 2.4390(17) . ?
Tb1 N12 2.4479(17) . ?
Tb1 N4 2.4506(18) . ?
Tb1 N1 2.4542(17) . ?
Tb1 N10 2.4549(17) . ?
O1 C38 1.350(2) . ?
O1 C59 1.430(3) . ?
O2 C39 1.356(2) . ?
O2 C76 1.426(3) . ?
O3 C48 1.351(3) . ?
O3 C61 1.427(3) . ?
O4 C32 1.356(3) . ?
O4 C85 1.424(3) . ?
O5 C17 1.354(3) . ?
O5 C70 1.425(3) . ?
O6 C64 1.356(3) . ?
O6 C67 1.435(3) . ?
O7 C53 1.356(3) . ?
O7 C86 1.431(3) . ?
N1 C25 1.365(3) . ?
N1 C6 1.366(3) . ?
N2 C12 1.367(3) . ?
N2 C40 1.367(3) . ?
N3 C24 1.325(3) . ?
N3 C21 1.328(3) . ?
N4 C22 1.361(3) . ?
N4 C24 1.366(3) . ?
O8 C60 1.356(3) . ?
O8 C94 1.434(5) . ?
N5 C4 1.366(3) . ?
N5 C7 1.368(3) . ?
N6 C55 1.324(3) . ?
N6 C25 1.327(3) . ?
N7 C66 1.322(3) . ?
N7 C22 1.329(3) . ?
N8 C50 1.326(3) . ?
N8 C6 1.327(3) . ?
N9 C36 1.363(3) . ?
N9 C29 1.368(3) . ?
N10 C66 1.358(3) . ?
N10 C55 1.366(3) . ?
N11 C58 1.363(3) . ?
N11 C20 1.371(3) . ?
N12 C21 1.361(3) . ?
N12 C50 1.361(3) . ?
N13 C72 1.316(5) . ?
N13 C65 1.324(4) . ?
N14 C49 1.326(3) . ?
N14 C33 1.329(3) . ?
N15 C63 1.327(3) . ?
N15 C73 1.333(3) . ?
C1 C26 1.387(3) . ?
C1 C9 1.387(3) . ?
C1 C2 1.492(3) . ?
C2 C29 1.400(3) . ?
C2 C12 1.404(3) . ?
C3 C40 1.406(3) . ?
C3 C58 1.406(3) . ?
C3 C28 1.493(3) . ?
C4 C5 1.399(3) . ?
C4 C8 1.442(3) . ?
C5 C36 1.402(3) . ?
C5 C10 1.489(3) . ?
C6 C18 1.453(3) . ?
C7 C44 1.399(3) . ?
C7 C45 1.444(3) . ?
C8 C45 1.346(3) . ?
C8 H1 0.9500 . ?
C9 C49 1.387(3) . ?
C9 H2 0.9500 . ?
C10 C71 1.379(3) . ?
C10 C35 1.383(3) . ?
C11 C32 1.383(3) . ?
C11 C18 1.387(3) . ?
C11 H79 0.9500 . ?
C12 C23 1.442(3) . ?
C13 C75 1.379(3) . ?
C13 C62 1.381(3) . ?
C13 C44 1.491(3) . ?
C14 C18 1.380(3) . ?
C14 C16 1.385(3) . ?
C14 C25 1.461(3) . ?
C15 C42 1.376(3) . ?
C15 C41 1.389(3) . ?
C15 C21 1.460(3) . ?
C16 C17 1.380(3) . ?
C16 H80 0.9500 . ?
C17 C32 1.416(3) . ?
C19 C27 1.379(3) . ?
C19 C31 1.388(3) . ?
C19 C55 1.463(3) . ?
C20 C44 1.400(3) . ?
C20 C56 1.441(3) . ?
C22 C46 1.450(3) . ?
C23 C34 1.347(3) . ?
C23 H3 0.9500 . ?
C24 C51 1.463(3) . ?
C26 C33 1.382(3) . ?
C26 H4 0.9500 . ?
C27 C43 1.382(3) . ?
C27 C66 1.460(3) . ?
C28 C68 1.385(3) . ?
C28 C69 1.388(3) . ?
C29 C47 1.444(3) . ?
C30 C48 1.389(3) . ?
C30 C51 1.390(3) . ?
C30 H81 0.9500 . ?
C31 C64 1.387(3) . ?
C31 H82 0.9500 . ?
C33 H5 0.9500 . ?
C34 C40 1.438(3) . ?
C34 H6 0.9500 . ?
C35 C65 1.381(4) . ?
C35 H7 0.9500 . ?
C36 C52 1.442(3) . ?
C37 C53 1.379(3) . ?
C37 C46 1.381(3) . ?
C37 H83 0.9500 . ?
C38 C41 1.385(3) . ?
C38 C39 1.422(3) . ?
C39 C54 1.385(3) . ?
C41 H84 0.9500 . ?
C42 C54 1.387(3) . ?
C42 C50 1.460(3) . ?
C43 C60 1.385(3) . ?
C43 H85 0.9500 . ?
C45 H8 0.9500 . ?
C46 C51 1.382(3) . ?
C47 C52 1.348(3) . ?
C47 H9 0.9500 . ?
C48 C53 1.420(3) . ?
C49 H10 0.9500 . ?
C52 H11 0.9500 . ?
C54 H86 0.9500 . ?
C56 C57 1.345(3) . ?
C56 H12 0.9500 . ?
C57 C58 1.447(3) . ?
C57 H13 0.9500 . ?
N16 C80 1.319(4) . ?
N16 C78 1.323(4) . ?
C59 C77 1.504(3) . ?
C59 H25 0.9900 . ?
C59 H26 0.9900 . ?
C60 C64 1.417(4) . ?
C61 C74 1.498(3) . ?
C61 H27 0.9900 . ?
C61 H28 0.9900 . ?
C62 C80 1.380(3) . ?
C62 H14 0.9500 . ?
C63 C68 1.380(3) . ?
C63 H15 0.9500 . ?
C65 H16 0.9500 . ?
C67 C79 1.511(3) . ?
C67 H29 0.9900 . ?
C67 H30 0.9900 . ?
C68 H17 0.9500 . ?
C69 C73 1.379(3) . ?
C69 H18 0.9500 . ?
C70 C81 1.511(4) . ?
C70 H31 0.9900 . ?
C70 H32 0.9900 . ?
C71 C72 1.387(4) . ?
C71 H19 0.9500 . ?
C72 H20 0.9500 . ?
C73 H21 0.9500 . ?
C74 C83 1.532(4) . ?
C74 H33 0.9900 . ?
C74 H34 0.9900 . ?
C75 C78 1.386(3) . ?
C75 H22 0.9500 . ?
C76 C95 1.490(6) . ?
C76 H35 0.9900 . ?
C76 H36 0.9900 . ?
C77 C84 1.521(4) . ?
C77 H37 0.9900 . ?
C77 H38 0.9900 . ?
C78 H23 0.9500 . ?
C79 C89 1.508(4) . ?
C79 H39 0.9900 . ?
C79 H40 0.9900 . ?
C80 H24 0.9500 . ?
C81 C88 1.478(5) . ?
C81 H41 0.9900 . ?
C81 H42 0.9900 . ?
C82 C86 1.509(4) . ?
C82 C92 1.516(5) . ?
C82 H43 0.9900 . ?
C82 H44 0.9900 . ?
C83 C93 1.507(5) . ?
C83 H45 0.9900 . ?
C83 H46 0.9900 . ?
C84 C97 1.505(4) . ?
C84 H47 0.9900 . ?
C84 H48 0.9900 . ?
C85 C87 1.512(4) . ?
C85 H49 0.9900 . ?
C85 H50 0.9900 . ?
C86 H51 0.9900 . ?
C86 H52 0.9900 . ?
C87 C90 1.495(7) . ?
C87 H53 0.9900 . ?
C87 H54 0.9900 . ?
C88 C98 1.521(5) . ?
C88 H55 0.9900 . ?
C88 H56 0.9900 . ?
C89 C91 1.530(4) . ?
C89 H57 0.9900 . ?
C89 H58 0.9900 . ?
C90 C96 1.525(5) . ?
C90 H59 0.9900 . ?
C90 H60 0.9900 . ?
C91 H87 0.9800 . ?
C91 H88 0.9800 . ?
C91 H89 0.9800 . ?
C92 C99 1.507(7) . ?
C92 H61 0.9900 . ?
C92 H62 0.9900 . ?
C93 H90 0.9800 . ?
C93 H91 0.9800 . ?
C93 H92 0.9800 . ?
C94 C102 1.317(8) . ?
C94 C104 1.500(9) . ?
C94 H63 0.9900 . ?
C94 H64 0.9900 . ?
C94 H65 0.9900 . ?
C94 H66 0.9900 . ?
C95 C109 1.481(6) . ?
C95 H67 0.9900 . ?
C95 H68 0.9900 . ?
C96 H93 0.9800 . ?
C96 H94 0.9800 . ?
C96 H95 0.9800 . ?
C97 H96 0.9800 . ?
C97 H97 0.9800 . ?
C97 H98 0.9800 . ?
C98 H99 0.9800 . ?
C98 H100 0.9800 . ?
C98 H101 0.9800 . ?
C99 H102 0.9800 . ?
C99 H103 0.9800 . ?
C99 H104 0.9800 . ?
C100 C103 1.461(9) . ?
C100 H105 0.9800 . ?
C100 H106 0.9800 . ?
C100 H107 0.9800 . ?
C102 C103 1.588(10) . ?
C102 H69 0.9900 . ?
C102 H70 0.9900 . ?
C103 C104 1.335(14) . ?
C103 H71 0.9900 . ?
C103 H72 0.9900 . ?
C103 H73 0.9900 . ?
C103 H74 0.9900 . ?
C104 H75 0.9900 . ?
C104 H76 0.9900 . ?
Cl1 C106 1.737(5) . ?
Cl2 C106 1.769(5) . ?
Cl4 C108 1.810(7) . ?
C106 H117 0.9900 . ?
C106 H118 0.9900 . ?
Cl5 C107 1.959(9) . ?
Cl6 C107 1.895(7) . ?
C107 H115 0.9900 . ?
C107 H116 0.9900 . ?
C109 C110 1.317(10) . ?
C109 H77 0.9900 . ?
C109 H78 0.9900 . ?
C110 H108 0.9800 . ?
C110 H109 0.9800 . ?
C110 H110 0.9800 . ?
Cl3 C108 2.132(7) . ?
C108 H119 0.9900 . ?
C108 H120 0.9900 . ?

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
N9 Tb1 N5 73.36(6) . . ?
N9 Tb1 N2 73.89(6) . . ?
N5 Tb1 N2 115.35(6) . . ?
N9 Tb1 N11 116.01(6) . . ?
N5 Tb1 N11 73.83(6) . . ?
N2 Tb1 N11 73.10(6) . . ?
N9 Tb1 N12 77.23(6) . . ?
N5 Tb1 N12 138.44(6) . . ?
N2 Tb1 N12 82.95(6) . . ?
N11 Tb1 N12 146.91(6) . . ?
N9 Tb1 N4 82.35(6) . . ?
N5 Tb1 N4 78.74(6) . . ?
N2 Tb1 N4 146.43(6) . . ?
N11 Tb1 N4 139.90(6) . . ?
N12 Tb1 N4 68.72(6) . . ?
N9 Tb1 N1 138.86(6) . . ?
N5 Tb1 N1 147.53(6) . . ?
N2 Tb1 N1 79.41(6) . . ?
N11 Tb1 N1 84.33(6) . . ?
N12 Tb1 N1 68.82(6) . . ?
N4 Tb1 N1 105.26(6) . . ?
N9 Tb1 N10 146.56(6) . . ?
N5 Tb1 N10 84.24(6) . . ?
N2 Tb1 N10 139.26(6) . . ?
N11 Tb1 N10 79.63(6) . . ?
N12 Tb1 N10 106.27(6) . . ?
N4 Tb1 N10 68.91(6) . . ?
N1 Tb1 N10 68.14(6) . . ?
C38 O1 C59 117.22(16) . . ?
C39 O2 C76 117.65(18) . . ?
C48 O3 C61 116.71(17) . . ?
C32 O4 C85 116.57(19) . . ?
C17 O5 C70 117.1(2) . . ?
C64 O6 C67 116.6(2) . . ?
C53 O7 C86 116.76(19) . . ?
C25 N1 C6 106.86(17) . . ?
C25 N1 Tb1 124.71(13) . . ?
C6 N1 Tb1 122.98(13) . . ?
C12 N2 C40 106.39(17) . . ?
C12 N2 Tb1 124.70(13) . . ?
C40 N2 Tb1 123.75(13) . . ?
C24 N3 C21 122.26(18) . . ?
C22 N4 C24 106.71(17) . . ?
C22 N4 Tb1 122.88(13) . . ?
C24 N4 Tb1 125.67(13) . . ?
C60 O8 C94 116.9(2) . . ?
C4 N5 C7 106.08(17) . . ?
C4 N5 Tb1 124.38(13) . . ?
C7 N5 Tb1 124.91(13) . . ?
C55 N6 C25 121.99(19) . . ?
C66 N7 C22 122.01(19) . . ?
C50 N8 C6 122.05(18) . . ?
C36 N9 C29 106.09(16) . . ?
C36 N9 Tb1 124.95(13) . . ?
C29 N9 Tb1 124.62(13) . . ?
C66 N10 C55 107.11(17) . . ?
C66 N10 Tb1 121.48(14) . . ?
C55 N10 Tb1 124.01(14) . . ?
C58 N11 C20 106.18(17) . . ?
C58 N11 Tb1 124.68(13) . . ?
C20 N11 Tb1 124.77(14) . . ?
C21 N12 C50 107.07(16) . . ?
C21 N12 Tb1 125.50(13) . . ?
C50 N12 Tb1 122.53(13) . . ?
C72 N13 C65 115.9(2) . . ?
C49 N14 C33 116.4(2) . . ?
C63 N15 C73 115.7(2) . . ?
C26 C1 C9 116.83(19) . . ?
C26 C1 C2 120.02(19) . . ?
C9 C1 C2 122.95(19) . . ?
C29 C2 C12 126.38(19) . . ?
C29 C2 C1 115.47(18) . . ?
C12 C2 C1 117.47(18) . . ?
C40 C3 C58 125.56(19) . . ?
C40 C3 C28 117.69(18) . . ?
C58 C3 C28 116.56(18) . . ?
N5 C4 C5 125.68(19) . . ?
N5 C4 C8 110.33(18) . . ?
C5 C4 C8 123.67(19) . . ?
C4 C5 C36 125.88(19) . . ?
C4 C5 C10 117.11(18) . . ?
C36 C5 C10 116.56(18) . . ?
N8 C6 N1 128.41(19) . . ?
N8 C6 C18 121.05(19) . . ?
N1 C6 C18 110.44(18) . . ?
N5 C7 C44 125.68(19) . . ?
N5 C7 C45 109.67(18) . . ?
C44 C7 C45 124.47(19) . . ?
C45 C8 C4 106.47(19) . . ?
C45 C8 H1 126.8 . . ?
C4 C8 H1 126.8 . . ?
C1 C9 C49 119.1(2) . . ?
C1 C9 H2 120.5 . . ?
C49 C9 H2 120.5 . . ?
C71 C10 C35 117.1(2) . . ?
C71 C10 C5 121.1(2) . . ?
C35 C10 C5 121.9(2) . . ?
C32 C11 C18 117.0(2) . . ?
C32 C11 H79 121.5 . . ?
C18 C11 H79 121.5 . . ?
N2 C12 C2 125.74(19) . . ?
N2 C12 C23 109.68(18) . . ?
C2 C12 C23 124.53(19) . . ?
C75 C13 C62 117.1(2) . . ?
C75 C13 C44 122.1(2) . . ?
C62 C13 C44 120.8(2) . . ?
C18 C14 C16 121.8(2) . . ?
C18 C14 C25 106.06(18) . . ?
C16 C14 C25 132.2(2) . . ?
C42 C15 C41 121.65(19) . . ?
C42 C15 C21 106.26(18) . . ?
C41 C15 C21 131.62(19) . . ?
C17 C16 C14 117.0(2) . . ?
C17 C16 H80 121.5 . . ?
C14 C16 H80 121.5 . . ?
O5 C17 C16 124.5(2) . . ?
O5 C17 C32 114.2(2) . . ?
C16 C17 C32 121.4(2) . . ?
C14 C18 C11 121.9(2) . . ?
C14 C18 C6 106.31(19) . . ?
C11 C18 C6 131.8(2) . . ?
C27 C19 C31 121.0(2) . . ?
C27 C19 C55 105.97(19) . . ?
C31 C19 C55 133.0(2) . . ?
N11 C20 C44 125.88(19) . . ?
N11 C20 C56 109.83(18) . . ?
C44 C20 C56 124.06(19) . . ?
N3 C21 N12 128.48(18) . . ?
N3 C21 C15 121.17(18) . . ?
N12 C21 C15 110.15(17) . . ?
N7 C22 N4 128.6(2) . . ?
N7 C22 C46 120.69(19) . . ?
N4 C22 C46 110.58(18) . . ?
C34 C23 C12 107.02(18) . . ?
C34 C23 H3 126.5 . . ?
C12 C23 H3 126.5 . . ?
N3 C24 N4 127.67(19) . . ?
N3 C24 C51 121.65(19) . . ?
N4 C24 C51 110.47(17) . . ?
N6 C25 N1 128.3(2) . . ?
N6 C25 C14 121.39(19) . . ?
N1 C25 C14 110.22(18) . . ?
C33 C26 C1 119.7(2) . . ?
C33 C26 H4 120.2 . . ?
C1 C26 H4 120.2 . . ?
C19 C27 C43 122.4(2) . . ?
C19 C27 C66 106.26(19) . . ?
C43 C27 C66 131.3(2) . . ?
C68 C28 C69 116.4(2) . . ?
C68 C28 C3 121.56(19) . . ?
C69 C28 C3 122.03(19) . . ?
N9 C29 C2 125.55(18) . . ?
N9 C29 C47 109.84(18) . . ?
C2 C29 C47 124.27(18) . . ?
C48 C30 C51 117.5(2) . . ?
C48 C30 H81 121.3 . . ?
C51 C30 H81 121.3 . . ?
C64 C31 C19 117.6(2) . . ?
C64 C31 H82 121.2 . . ?
C19 C31 H82 121.2 . . ?
O4 C32 C11 124.6(2) . . ?
O4 C32 C17 114.6(2) . . ?
C11 C32 C17 120.8(2) . . ?
N14 C33 C26 123.8(2) . . ?
N14 C33 H5 118.1 . . ?
C26 C33 H5 118.1 . . ?
C23 C34 C40 106.98(19) . . ?
C23 C34 H6 126.5 . . ?
C40 C34 H6 126.5 . . ?
C65 C35 C10 119.0(3) . . ?
C65 C35 H7 120.5 . . ?
C10 C35 H7 120.5 . . ?
N9 C36 C5 125.67(18) . . ?
N9 C36 C52 110.33(18) . . ?
C5 C36 C52 123.82(19) . . ?
C53 C37 C46 117.8(2) . . ?
C53 C37 H83 121.1 . . ?
C46 C37 H83 121.1 . . ?
O1 C38 C41 124.72(19) . . ?
O1 C38 C39 114.40(18) . . ?
C41 C38 C39 120.88(19) . . ?
O2 C39 C54 125.3(2) . . ?
O2 C39 C38 114.18(18) . . ?
C54 C39 C38 120.38(19) . . ?
N2 C40 C3 125.84(19) . . ?
N2 C40 C34 109.84(18) . . ?
C3 C40 C34 123.98(19) . . ?
C38 C41 C15 117.23(19) . . ?
C38 C41 H84 121.4 . . ?
C15 C41 H84 121.4 . . ?
C15 C42 C54 121.81(19) . . ?
C15 C42 C50 106.00(17) . . ?
C54 C42 C50 131.91(19) . . ?
C27 C43 C60 117.3(2) . . ?
C27 C43 H85 121.3 . . ?
C60 C43 H85 121.3 . . ?
C7 C44 C20 126.38(19) . . ?
C7 C44 C13 116.19(19) . . ?
C20 C44 C13 117.07(19) . . ?
C8 C45 C7 107.30(19) . . ?
C8 C45 H8 126.3 . . ?
C7 C45 H8 126.3 . . ?
C37 C46 C51 122.2(2) . . ?
C37 C46 C22 131.2(2) . . ?
C51 C46 C22 106.61(18) . . ?
C52 C47 C29 107.03(18) . . ?
C52 C47 H9 126.5 . . ?
C29 C47 H9 126.5 . . ?
O3 C48 C30 124.2(2) . . ?
O3 C48 C53 114.77(19) . . ?
C30 C48 C53 121.0(2) . . ?
N14 C49 C9 124.2(2) . . ?
N14 C49 H10 117.9 . . ?
C9 C49 H10 117.9 . . ?
N8 C50 N12 128.08(18) . . ?
N8 C50 C42 121.17(18) . . ?
N12 C50 C42 110.23(18) . . ?
C46 C51 C30 121.0(2) . . ?
C46 C51 C24 105.50(18) . . ?
C30 C51 C24 133.46(19) . . ?
C47 C52 C36 106.59(18) . . ?
C47 C52 H11 126.7 . . ?
C36 C52 H11 126.7 . . ?
O7 C53 C37 124.4(2) . . ?
O7 C53 C48 115.1(2) . . ?
C37 C53 C48 120.5(2) . . ?
C39 C54 C42 117.47(19) . . ?
C39 C54 H86 121.3 . . ?
C42 C54 H86 121.3 . . ?
N6 C55 N10 127.58(19) . . ?
N6 C55 C19 122.23(19) . . ?
N10 C55 C19 110.11(19) . . ?
C57 C56 C20 107.14(19) . . ?
C57 C56 H12 126.4 . . ?
C20 C56 H12 126.4 . . ?
C56 C57 C58 106.71(19) . . ?
C56 C57 H13 126.6 . . ?
C58 C57 H13 126.6 . . ?
C80 N16 C78 115.7(2) . . ?
N11 C58 C3 125.45(18) . . ?
N11 C58 C57 110.01(18) . . ?
C3 C58 C57 124.34(19) . . ?
O1 C59 C77 106.54(18) . . ?
O1 C59 H25 110.4 . . ?
C77 C59 H25 110.4 . . ?
O1 C59 H26 110.4 . . ?
C77 C59 H26 110.4 . . ?
H25 C59 H26 108.6 . . ?
O8 C60 C43 123.7(2) . . ?
O8 C60 C64 115.7(2) . . ?
C43 C60 C64 120.6(2) . . ?
O3 C61 C74 108.68(19) . . ?
O3 C61 H27 110.0 . . ?
C74 C61 H27 110.0 . . ?
O3 C61 H28 110.0 . . ?
C74 C61 H28 110.0 . . ?
H27 C61 H28 108.3 . . ?
C80 C62 C13 119.2(3) . . ?
C80 C62 H14 120.4 . . ?
C13 C62 H14 120.4 . . ?
N15 C63 C68 124.2(2) . . ?
N15 C63 H15 117.9 . . ?
C68 C63 H15 117.9 . . ?
O6 C64 C31 124.1(2) . . ?
O6 C64 C60 115.0(2) . . ?
C31 C64 C60 120.9(2) . . ?
N13 C65 C35 124.5(3) . . ?
N13 C65 H16 117.7 . . ?
C35 C65 H16 117.7 . . ?
N7 C66 N10 128.30(19) . . ?
N7 C66 C27 121.3(2) . . ?
N10 C66 C27 110.27(19) . . ?
O6 C67 C79 108.7(2) . . ?
O6 C67 H29 110.0 . . ?
C79 C67 H29 110.0 . . ?
O6 C67 H30 110.0 . . ?
C79 C67 H30 110.0 . . ?
H29 C67 H30 108.3 . . ?
C63 C68 C28 119.8(2) . . ?
C63 C68 H17 120.1 . . ?
C28 C68 H17 120.1 . . ?
C73 C69 C28 119.4(2) . . ?
C73 C69 H18 120.3 . . ?
C28 C69 H18 120.3 . . ?
O5 C70 C81 106.8(2) . . ?
O5 C70 H31 110.4 . . ?
C81 C70 H31 110.4 . . ?
O5 C70 H32 110.4 . . ?
C81 C70 H32 110.4 . . ?
H31 C70 H32 108.6 . . ?
C10 C71 C72 119.0(3) . . ?
C10 C71 H19 120.5 . . ?
C72 C71 H19 120.5 . . ?
N13 C72 C71 124.5(3) . . ?
N13 C72 H20 117.8 . . ?
C71 C72 H20 117.8 . . ?
N15 C73 C69 124.4(2) . . ?
N15 C73 H21 117.8 . . ?
C69 C73 H21 117.8 . . ?
C61 C74 C83 110.7(2) . . ?
C61 C74 H33 109.5 . . ?
C83 C74 H33 109.5 . . ?
C61 C74 H34 109.5 . . ?
C83 C74 H34 109.5 . . ?
H33 C74 H34 108.1 . . ?
C13 C75 C78 118.9(2) . . ?
C13 C75 H22 120.6 . . ?
C78 C75 H22 120.6 . . ?
O2 C76 C95 112.4(3) . . ?
O2 C76 H35 109.1 . . ?
C95 C76 H35 109.1 . . ?
O2 C76 H36 109.1 . . ?
C95 C76 H36 109.1 . . ?
H35 C76 H36 107.9 . . ?
C59 C77 C84 113.3(2) . . ?
C59 C77 H37 108.9 . . ?
C84 C77 H37 108.9 . . ?
C59 C77 H38 108.9 . . ?
C84 C77 H38 108.9 . . ?
H37 C77 H38 107.7 . . ?
N16 C78 C75 124.6(3) . . ?
N16 C78 H23 117.7 . . ?
C75 C78 H23 117.7 . . ?
C89 C79 C67 114.2(2) . . ?
C89 C79 H39 108.7 . . ?
C67 C79 H39 108.7 . . ?
C89 C79 H40 108.7 . . ?
C67 C79 H40 108.7 . . ?
H39 C79 H40 107.6 . . ?
N16 C80 C62 124.6(3) . . ?
N16 C80 H24 117.7 . . ?
C62 C80 H24 117.7 . . ?
C88 C81 C70 113.9(3) . . ?
C88 C81 H41 108.8 . . ?
C70 C81 H41 108.8 . . ?
C88 C81 H42 108.8 . . ?
C70 C81 H42 108.8 . . ?
H41 C81 H42 107.7 . . ?
C86 C82 C92 112.8(3) . . ?
C86 C82 H43 109.0 . . ?
C92 C82 H43 109.0 . . ?
C86 C82 H44 109.0 . . ?
C92 C82 H44 109.0 . . ?
H43 C82 H44 107.8 . . ?
C93 C83 C74 112.0(3) . . ?
C93 C83 H45 109.2 . . ?
C74 C83 H45 109.2 . . ?
C93 C83 H46 109.2 . . ?
C74 C83 H46 109.2 . . ?
H45 C83 H46 107.9 . . ?
C97 C84 C77 113.0(3) . . ?
C97 C84 H47 109.0 . . ?
C77 C84 H47 109.0 . . ?
C97 C84 H48 109.0 . . ?
C77 C84 H48 109.0 . . ?
H47 C84 H48 107.8 . . ?
O4 C85 C87 108.0(2) . . ?
O4 C85 H49 110.1 . . ?
C87 C85 H49 110.1 . . ?
O4 C85 H50 110.1 . . ?
C87 C85 H50 110.1 . . ?
H49 C85 H50 108.4 . . ?
O7 C86 C82 112.3(2) . . ?
O7 C86 H51 109.1 . . ?
C82 C86 H51 109.1 . . ?
O7 C86 H52 109.1 . . ?
C82 C86 H52 109.1 . . ?
H51 C86 H52 107.9 . . ?
C90 C87 C85 114.8(3) . . ?
C90 C87 H53 108.6 . . ?
C85 C87 H53 108.6 . . ?
C90 C87 H54 108.6 . . ?
C85 C87 H54 108.6 . . ?
H53 C87 H54 107.6 . . ?
C81 C88 C98 113.3(3) . . ?
C81 C88 H55 108.9 . . ?
C98 C88 H55 108.9 . . ?
C81 C88 H56 108.9 . . ?
C98 C88 H56 108.9 . . ?
H55 C88 H56 107.7 . . ?
C79 C89 C91 111.0(3) . . ?
C79 C89 H57 109.4 . . ?
C91 C89 H57 109.4 . . ?
C79 C89 H58 109.4 . . ?
C91 C89 H58 109.4 . . ?
H57 C89 H58 108.0 . . ?
C87 C90 C96 112.1(4) . . ?
C87 C90 H59 109.2 . . ?
C96 C90 H59 109.2 . . ?
C87 C90 H60 109.2 . . ?
C96 C90 H60 109.2 . . ?
H59 C90 H60 107.9 . . ?
C89 C91 H87 109.5 . . ?
C89 C91 H88 109.5 . . ?
H87 C91 H88 109.5 . . ?
C89 C91 H89 109.5 . . ?
H87 C91 H89 109.5 . . ?
H88 C91 H89 109.5 . . ?
C99 C92 C82 112.8(3) . . ?
C99 C92 H61 109.0 . . ?
C82 C92 H61 109.0 . . ?
C99 C92 H62 109.0 . . ?
C82 C92 H62 109.0 . . ?
H61 C92 H62 107.8 . . ?
C83 C93 H90 109.5 . . ?
C83 C93 H91 109.5 . . ?
H90 C93 H91 109.5 . . ?
C83 C93 H92 109.5 . . ?
H90 C93 H92 109.5 . . ?
H91 C93 H92 109.5 . . ?
C102 C94 O8 125.6(6) . . ?
O8 C94 C104 110.1(8) . . ?
O8 C94 H63 109.6 . . ?
C104 C94 H63 109.6 . . ?
O8 C94 H64 109.6 . . ?
C104 C94 H64 109.6 . . ?
H63 C94 H64 108.1 . . ?
C102 C94 H65 105.9 . . ?
O8 C94 H65 105.9 . . ?
C102 C94 H66 105.9 . . ?
O8 C94 H66 105.9 . . ?
H65 C94 H66 106.2 . . ?
C109 C95 C76 115.1(6) . . ?
C109 C95 H67 108.5 . . ?
C76 C95 H67 108.5 . . ?
C109 C95 H68 108.5 . . ?
C76 C95 H68 108.5 . . ?
H67 C95 H68 107.5 . . ?
C90 C96 H93 109.5 . . ?
C90 C96 H94 109.5 . . ?
H93 C96 H94 109.5 . . ?
C90 C96 H95 109.5 . . ?
H93 C96 H95 109.5 . . ?
H94 C96 H95 109.5 . . ?
C84 C97 H96 109.5 . . ?
C84 C97 H97 109.5 . . ?
H96 C97 H97 109.5 . . ?
C84 C97 H98 109.5 . . ?
H96 C97 H98 109.5 . . ?
H97 C97 H98 109.5 . . ?
C88 C98 H99 109.5 . . ?
C88 C98 H100 109.5 . . ?
H99 C98 H100 109.5 . . ?
C88 C98 H101 109.5 . . ?
H99 C98 H101 109.5 . . ?
H100 C98 H101 109.5 . . ?
C92 C99 H102 109.5 . . ?
C92 C99 H103 109.5 . . ?
H102 C99 H103 109.5 . . ?
C92 C99 H104 109.5 . . ?
H102 C99 H104 109.5 . . ?
H103 C99 H104 109.5 . . ?
C103 C100 H105 109.5 . . ?
C103 C100 H106 109.5 . . ?
H105 C100 H106 109.5 . . ?
C103 C100 H107 109.5 . . ?
H105 C100 H107 109.5 . . ?
H106 C100 H107 109.5 . . ?
C94 C102 C103 112.7(6) . . ?
C94 C102 H69 109.1 . . ?
C103 C102 H69 109.1 . . ?
C94 C102 H70 109.1 . . ?
C103 C102 H70 109.1 . . ?
H69 C102 H70 107.8 . . ?
C104 C103 C100 150.8(11) . . ?
C100 C103 C102 98.5(6) . . ?
C104 C103 H71 98.9 . . ?
C100 C103 H71 98.9 . . ?
C104 C103 H72 98.9 . . ?
C100 C103 H72 98.9 . . ?
H71 C103 H72 103.9 . . ?
C100 C103 H73 112.1 . . ?
C102 C103 H73 112.1 . . ?
C100 C103 H74 112.1 . . ?
C102 C103 H74 112.1 . . ?
H73 C103 H74 109.7 . . ?
C103 C104 C94 117.3(8) . . ?
C103 C104 H75 108.0 . . ?
C94 C104 H75 108.0 . . ?
C103 C104 H76 108.0 . . ?
C94 C104 H76 108.0 . . ?
H75 C104 H76 107.2 . . ?
Cl1 C106 Cl2 111.4(3) . . ?
Cl1 C106 H117 109.3 . . ?
Cl2 C106 H117 109.3 . . ?
Cl1 C106 H118 109.3 . . ?
Cl2 C106 H118 109.3 . . ?
H117 C106 H118 108.0 . . ?
Cl6 C107 Cl5 92.6(4) . . ?
Cl6 C107 H115 113.2 . . ?
Cl5 C107 H115 113.2 . . ?
Cl6 C107 H116 113.2 . . ?
Cl5 C107 H116 113.2 . . ?
H115 C107 H116 110.5 . . ?
C110 C109 C95 119.1(7) . . ?
C110 C109 H77 107.5 . . ?
C95 C109 H77 107.5 . . ?
C110 C109 H78 107.5 . . ?
C95 C109 H78 107.5 . . ?
H77 C109 H78 107.0 . . ?
C109 C110 H108 109.5 . . ?
C109 C110 H109 109.5 . . ?
H108 C110 H109 109.5 . . ?
C109 C110 H110 109.5 . . ?
H108 C110 H110 109.5 . . ?
H109 C110 H110 109.5 . . ?
Cl4 C108 Cl3 93.8(3) . . ?
Cl4 C108 H119 113.0 . . ?
Cl3 C108 H119 113.0 . . ?
Cl4 C108 H120 113.0 . . ?
Cl3 C108 H120 113.0 . . ?
H119 C108 H120 110.4 . . ?

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
C26 C1 C2 C29 -108.8(2) . . . . ?
C9 C1 C2 C29 65.9(3) . . . . ?
C26 C1 C2 C12 62.4(3) . . . . ?
C9 C1 C2 C12 -122.9(2) . . . . ?
C7 N5 C4 C5 -170.5(2) . . . . ?
Tb1 N5 C4 C5 32.7(3) . . . . ?
C7 N5 C4 C8 3.1(2) . . . . ?
Tb1 N5 C4 C8 -153.62(15) . . . . ?
N5 C4 C5 C36 1.8(4) . . . . ?
C8 C4 C5 C36 -171.1(2) . . . . ?
N5 C4 C5 C10 173.8(2) . . . . ?
C8 C4 C5 C10 0.9(3) . . . . ?
C50 N8 C6 N1 9.2(3) . . . . ?
C50 N8 C6 C18 -166.9(2) . . . . ?
C25 N1 C6 N8 -173.5(2) . . . . ?
Tb1 N1 C6 N8 31.5(3) . . . . ?
C25 N1 C6 C18 2.9(2) . . . . ?
Tb1 N1 C6 C18 -152.08(14) . . . . ?
C4 N5 C7 C44 171.4(2) . . . . ?
Tb1 N5 C7 C44 -32.0(3) . . . . ?
C4 N5 C7 C45 -4.0(2) . . . . ?
Tb1 N5 C7 C45 152.62(15) . . . . ?
N5 C4 C8 C45 -1.0(3) . . . . ?
C5 C4 C8 C45 172.8(2) . . . . ?
C26 C1 C9 C49 1.5(3) . . . . ?
C2 C1 C9 C49 -173.4(2) . . . . ?
C4 C5 C10 C71 -106.1(3) . . . . ?
C36 C5 C10 C71 66.6(3) . . . . ?
C4 C5 C10 C35 73.8(3) . . . . ?
C36 C5 C10 C35 -113.4(2) . . . . ?
C40 N2 C12 C2 174.2(2) . . . . ?
Tb1 N2 C12 C2 -30.5(3) . . . . ?
C40 N2 C12 C23 -3.1(2) . . . . ?
Tb1 N2 C12 C23 152.13(14) . . . . ?
C29 C2 C12 N2 -1.7(4) . . . . ?
C1 C2 C12 N2 -171.83(19) . . . . ?
C29 C2 C12 C23 175.3(2) . . . . ?
C1 C2 C12 C23 5.1(3) . . . . ?
C18 C14 C16 C17 -2.7(3) . . . . ?
C25 C14 C16 C17 175.9(2) . . . . ?
C70 O5 C17 C16 5.8(4) . . . . ?
C70 O5 C17 C32 -172.5(2) . . . . ?
C14 C16 C17 O5 -175.4(2) . . . . ?
C14 C16 C17 C32 2.8(3) . . . . ?
C16 C14 C18 C11 -0.4(3) . . . . ?
C25 C14 C18 C11 -179.3(2) . . . . ?
C16 C14 C18 C6 177.8(2) . . . . ?
C25 C14 C18 C6 -1.1(2) . . . . ?
C32 C11 C18 C14 3.2(3) . . . . ?
C32 C11 C18 C6 -174.4(2) . . . . ?
N8 C6 C18 C14 175.7(2) . . . . ?
N1 C6 C18 C14 -1.0(2) . . . . ?
N8 C6 C18 C11 -6.5(4) . . . . ?
N1 C6 C18 C11 176.9(2) . . . . ?
C58 N11 C20 C44 -172.3(2) . . . . ?
Tb1 N11 C20 C44 30.4(3) . . . . ?
C58 N11 C20 C56 2.3(2) . . . . ?
Tb1 N11 C20 C56 -155.02(15) . . . . ?
C24 N3 C21 N12 5.9(3) . . . . ?
C24 N3 C21 C15 -168.44(19) . . . . ?
C50 N12 C21 N3 -173.0(2) . . . . ?
Tb1 N12 C21 N3 31.5(3) . . . . ?
C50 N12 C21 C15 1.8(2) . . . . ?
Tb1 N12 C21 C15 -153.67(13) . . . . ?
C42 C15 C21 N3 177.09(19) . . . . ?
C41 C15 C21 N3 5.0(3) . . . . ?
C42 C15 C21 N12 1.8(2) . . . . ?
C41 C15 C21 N12 -170.3(2) . . . . ?
C66 N7 C22 N4 9.2(3) . . . . ?
C66 N7 C22 C46 -166.5(2) . . . . ?
C24 N4 C22 N7 -172.4(2) . . . . ?
Tb1 N4 C22 N7 30.8(3) . . . . ?
C24 N4 C22 C46 3.7(2) . . . . ?
Tb1 N4 C22 C46 -153.09(14) . . . . ?
N2 C12 C23 C34 2.0(3) . . . . ?
C2 C12 C23 C34 -175.4(2) . . . . ?
C21 N3 C24 N4 -5.2(3) . . . . ?
C21 N3 C24 C51 169.11(19) . . . . ?
C22 N4 C24 N3 171.3(2) . . . . ?
Tb1 N4 C24 N3 -32.8(3) . . . . ?
C22 N4 C24 C51 -3.6(2) . . . . ?
Tb1 N4 C24 C51 152.36(14) . . . . ?
C55 N6 C25 N1 -7.2(4) . . . . ?
C55 N6 C25 C14 170.3(2) . . . . ?
C6 N1 C25 N6 174.2(2) . . . . ?
Tb1 N1 C25 N6 -31.4(3) . . . . ?
C6 N1 C25 C14 -3.6(2) . . . . ?
Tb1 N1 C25 C14 150.82(14) . . . . ?
C18 C14 C25 N6 -175.0(2) . . . . ?
C16 C14 C25 N6 6.3(4) . . . . ?
C18 C14 C25 N1 3.0(2) . . . . ?
C16 C14 C25 N1 -175.8(2) . . . . ?
C9 C1 C26 C33 -0.5(3) . . . . ?
C2 C1 C26 C33 174.5(2) . . . . ?
C31 C19 C27 C43 -1.6(3) . . . . ?
C55 C19 C27 C43 177.6(2) . . . . ?
C31 C19 C27 C66 179.2(2) . . . . ?
C55 C19 C27 C66 -1.5(2) . . . . ?
C40 C3 C28 C68 67.4(3) . . . . ?
C58 C3 C28 C68 -117.3(2) . . . . ?
C40 C3 C28 C69 -114.8(2) . . . . ?
C58 C3 C28 C69 60.5(3) . . . . ?
C36 N9 C29 C2 -170.0(2) . . . . ?
Tb1 N9 C29 C2 32.6(3) . . . . ?
C36 N9 C29 C47 3.5(2) . . . . ?
Tb1 N9 C29 C47 -153.93(14) . . . . ?
C12 C2 C29 N9 0.7(4) . . . . ?
C1 C2 C29 N9 170.94(19) . . . . ?
C12 C2 C29 C47 -171.9(2) . . . . ?
C1 C2 C29 C47 -1.6(3) . . . . ?
C27 C19 C31 C64 3.2(3) . . . . ?
C55 C19 C31 C64 -175.8(2) . . . . ?
C85 O4 C32 C11 -2.0(4) . . . . ?
C85 O4 C32 C17 175.7(3) . . . . ?
C18 C11 C32 O4 174.5(2) . . . . ?
C18 C11 C32 C17 -3.1(4) . . . . ?
O5 C17 C32 O4 0.6(3) . . . . ?
C16 C17 C32 O4 -177.7(2) . . . . ?
O5 C17 C32 C11 178.4(2) . . . . ?
C16 C17 C32 C11 0.1(4) . . . . ?
C49 N14 C33 C26 1.1(4) . . . . ?
C1 C26 C33 N14 -0.9(4) . . . . ?
C12 C23 C34 C40 -0.1(3) . . . . ?
C71 C10 C35 C65 -0.8(3) . . . . ?
C5 C10 C35 C65 179.2(2) . . . . ?
C29 N9 C36 C5 171.7(2) . . . . ?
Tb1 N9 C36 C5 -30.9(3) . . . . ?
C29 N9 C36 C52 -3.6(2) . . . . ?
Tb1 N9 C36 C52 153.78(14) . . . . ?
C4 C5 C36 N9 -2.9(4) . . . . ?
C10 C5 C36 N9 -174.9(2) . . . . ?
C4 C5 C36 C52 171.8(2) . . . . ?
C10 C5 C36 C52 -0.2(3) . . . . ?
C59 O1 C38 C41 12.2(3) . . . . ?
C59 O1 C38 C39 -166.95(19) . . . . ?
C76 O2 C39 C54 18.8(4) . . . . ?
C76 O2 C39 C38 -164.7(2) . . . . ?
O1 C38 C39 O2 -5.8(3) . . . . ?
C41 C38 C39 O2 175.0(2) . . . . ?
O1 C38 C39 C54 171.0(2) . . . . ?
C41 C38 C39 C54 -8.2(3) . . . . ?
C12 N2 C40 C3 -170.5(2) . . . . ?
Tb1 N2 C40 C3 34.0(3) . . . . ?
C12 N2 C40 C34 3.1(2) . . . . ?
Tb1 N2 C40 C34 -152.48(14) . . . . ?
C58 C3 C40 N2 2.1(3) . . . . ?
C28 C3 C40 N2 176.91(19) . . . . ?
C58 C3 C40 C34 -170.6(2) . . . . ?
C28 C3 C40 C34 4.3(3) . . . . ?
C23 C34 C40 N2 -1.8(3) . . . . ?
C23 C34 C40 C3 171.8(2) . . . . ?
O1 C38 C41 C15 -173.5(2) . . . . ?
C39 C38 C41 C15 5.5(3) . . . . ?
C42 C15 C41 C38 1.4(3) . . . . ?
C21 C15 C41 C38 172.4(2) . . . . ?
C41 C15 C42 C54 -6.0(3) . . . . ?
C21 C15 C42 C54 -179.0(2) . . . . ?
C41 C15 C42 C50 168.68(19) . . . . ?
C21 C15 C42 C50 -4.4(2) . . . . ?
C19 C27 C43 C60 -1.9(3) . . . . ?
C66 C27 C43 C60 177.0(2) . . . . ?
N5 C7 C44 C20 -0.7(4) . . . . ?
C45 C7 C44 C20 174.0(2) . . . . ?
N5 C7 C44 C13 -173.6(2) . . . . ?
C45 C7 C44 C13 1.1(3) . . . . ?
N11 C20 C44 C7 1.5(4) . . . . ?
C56 C20 C44 C7 -172.4(2) . . . . ?
N11 C20 C44 C13 174.3(2) . . . . ?
C56 C20 C44 C13 0.5(3) . . . . ?
C75 C13 C44 C7 -118.3(3) . . . . ?
C62 C13 C44 C7 60.6(3) . . . . ?
C75 C13 C44 C20 68.1(3) . . . . ?
C62 C13 C44 C20 -112.9(2) . . . . ?
C4 C8 C45 C7 -1.4(3) . . . . ?
N5 C7 C45 C8 3.4(3) . . . . ?
C44 C7 C45 C8 -172.0(2) . . . . ?
C53 C37 C46 C51 0.4(3) . . . . ?
C53 C37 C46 C22 179.8(2) . . . . ?
N7 C22 C46 C37 -5.4(4) . . . . ?
N4 C22 C46 C37 178.1(2) . . . . ?
N7 C22 C46 C51 174.06(19) . . . . ?
N4 C22 C46 C51 -2.4(2) . . . . ?
N9 C29 C47 C52 -2.2(3) . . . . ?
C2 C29 C47 C52 171.4(2) . . . . ?
C61 O3 C48 C30 -5.1(3) . . . . ?
C61 O3 C48 C53 175.5(2) . . . . ?
C51 C30 C48 O3 -177.9(2) . . . . ?
C51 C30 C48 C53 1.5(3) . . . . ?
C33 N14 C49 C9 -0.1(4) . . . . ?
C1 C9 C49 N14 -1.3(4) . . . . ?
C6 N8 C50 N12 -6.5(3) . . . . ?
C6 N8 C50 C42 164.4(2) . . . . ?
C21 N12 C50 N8 167.0(2) . . . . ?
Tb1 N12 C50 N8 -36.6(3) . . . . ?
C21 N12 C50 C42 -4.6(2) . . . . ?
Tb1 N12 C50 C42 151.76(13) . . . . ?
C15 C42 C50 N8 -166.54(19) . . . . ?
C54 C42 C50 N8 7.3(4) . . . . ?
C15 C42 C50 N12 5.8(2) . . . . ?
C54 C42 C50 N12 179.6(2) . . . . ?
C37 C46 C51 C30 0.1(3) . . . . ?
C22 C46 C51 C30 -179.5(2) . . . . ?
C37 C46 C51 C24 179.7(2) . . . . ?
C22 C46 C51 C24 0.2(2) . . . . ?
C48 C30 C51 C46 -1.0(3) . . . . ?
C48 C30 C51 C24 179.5(2) . . . . ?
N3 C24 C51 C46 -173.11(19) . . . . ?
N4 C24 C51 C46 2.1(2) . . . . ?
N3 C24 C51 C30 6.4(4) . . . . ?
N4 C24 C51 C30 -178.3(2) . . . . ?
C29 C47 C52 C36 -0.1(2) . . . . ?
N9 C36 C52 C47 2.3(3) . . . . ?
C5 C36 C52 C47 -173.1(2) . . . . ?
C86 O7 C53 C37 -5.8(4) . . . . ?
C86 O7 C53 C48 173.5(2) . . . . ?
C46 C37 C53 O7 179.3(2) . . . . ?
C46 C37 C53 C48 0.1(3) . . . . ?
O3 C48 C53 O7 -0.9(3) . . . . ?
C30 C48 C53 O7 179.7(2) . . . . ?
O3 C48 C53 C37 178.4(2) . . . . ?
C30 C48 C53 C37 -1.0(4) . . . . ?
O2 C39 C54 C42 -180.0(2) . . . . ?
C38 C39 C54 C42 3.7(3) . . . . ?
C15 C42 C54 C39 3.3(3) . . . . ?
C50 C42 C54 C39 -169.8(2) . . . . ?
C25 N6 C55 N10 4.0(3) . . . . ?
C25 N6 C55 C19 -172.6(2) . . . . ?
C66 N10 C55 N6 -172.5(2) . . . . ?
Tb1 N10 C55 N6 37.4(3) . . . . ?
C66 N10 C55 C19 4.4(2) . . . . ?
Tb1 N10 C55 C19 -145.69(14) . . . . ?
C27 C19 C55 N6 175.4(2) . . . . ?
C31 C19 C55 N6 -5.4(4) . . . . ?
C27 C19 C55 N10 -1.7(2) . . . . ?
C31 C19 C55 N10 177.4(2) . . . . ?
N11 C20 C56 C57 -0.1(3) . . . . ?
C44 C20 C56 C57 174.6(2) . . . . ?
C20 C56 C57 C58 -2.0(3) . . . . ?
C20 N11 C58 C3 171.3(2) . . . . ?
Tb1 N11 C58 C3 -31.3(3) . . . . ?
C20 N11 C58 C57 -3.6(2) . . . . ?
Tb1 N11 C58 C57 153.78(15) . . . . ?
C40 C3 C58 N11 -3.7(3) . . . . ?
C28 C3 C58 N11 -178.57(19) . . . . ?
C40 C3 C58 C57 170.6(2) . . . . ?
C28 C3 C58 C57 -4.3(3) . . . . ?
C56 C57 C58 N11 3.6(3) . . . . ?
C56 C57 C58 C3 -171.4(2) . . . . ?
C38 O1 C59 C77 165.36(19) . . . . ?
C94 O8 C60 C43 1.4(4) . . . . ?
C94 O8 C60 C64 -177.5(3) . . . . ?
C27 C43 C60 O8 -175.1(2) . . . . ?
C27 C43 C60 C64 3.7(3) . . . . ?
C48 O3 C61 C74 176.4(2) . . . . ?
C75 C13 C62 C80 1.5(4) . . . . ?
C44 C13 C62 C80 -177.5(2) . . . . ?
C73 N15 C63 C68 2.9(4) . . . . ?
C67 O6 C64 C31 6.0(3) . . . . ?
C67 O6 C64 C60 -175.9(2) . . . . ?
C19 C31 C64 O6 176.6(2) . . . . ?
C19 C31 C64 C60 -1.4(3) . . . . ?
O8 C60 C64 O6 -1.4(3) . . . . ?
C43 C60 C64 O6 179.7(2) . . . . ?
O8 C60 C64 C31 176.8(2) . . . . ?
C43 C60 C64 C31 -2.1(4) . . . . ?
C72 N13 C65 C35 0.1(4) . . . . ?
C10 C35 C65 N13 0.7(4) . . . . ?
C22 N7 C66 N10 -4.6(3) . . . . ?
C22 N7 C66 C27 170.6(2) . . . . ?
C55 N10 C66 N7 170.2(2) . . . . ?
Tb1 N10 C66 N7 -38.8(3) . . . . ?
C55 N10 C66 C27 -5.4(2) . . . . ?
Tb1 N10 C66 C27 145.61(14) . . . . ?
C19 C27 C66 N7 -171.6(2) . . . . ?
C43 C27 C66 N7 9.3(4) . . . . ?
C19 C27 C66 N10 4.4(2) . . . . ?
C43 C27 C66 N10 -174.7(2) . . . . ?
C64 O6 C67 C79 177.0(2) . . . . ?
N15 C63 C68 C28 -0.1(4) . . . . ?
C69 C28 C68 C63 -3.3(3) . . . . ?
C3 C28 C68 C63 174.7(2) . . . . ?
C68 C28 C69 C73 3.8(3) . . . . ?
C3 C28 C69 C73 -174.2(2) . . . . ?
C17 O5 C70 C81 169.5(2) . . . . ?
C35 C10 C71 C72 0.2(4) . . . . ?
C5 C10 C71 C72 -179.8(2) . . . . ?
C65 N13 C72 C71 -0.8(4) . . . . ?
C10 C71 C72 N13 0.6(4) . . . . ?
C63 N15 C73 C69 -2.3(4) . . . . ?
C28 C69 C73 N15 -1.0(4) . . . . ?
O3 C61 C74 C83 174.6(2) . . . . ?
C62 C13 C75 C78 -1.7(4) . . . . ?
C44 C13 C75 C78 177.3(2) . . . . ?
C39 O2 C76 C95 73.0(3) . . . . ?
O1 C59 C77 C84 -74.3(3) . . . . ?
C80 N16 C78 C75 0.5(5) . . . . ?
C13 C75 C78 N16 0.8(5) . . . . ?
O6 C67 C79 C89 71.2(3) . . . . ?
C78 N16 C80 C62 -0.7(4) . . . . ?
C13 C62 C80 N16 -0.3(4) . . . . ?
O5 C70 C81 C88 -64.7(4) . . . . ?
C61 C74 C83 C93 171.7(3) . . . . ?
C59 C77 C84 C97 178.0(3) . . . . ?
C32 O4 C85 C87 -174.0(3) . . . . ?
C53 O7 C86 C82 -77.4(3) . . . . ?
C92 C82 C86 O7 168.3(2) . . . . ?
O4 C85 C87 C90 64.4(4) . . . . ?
C70 C81 C88 C98 -170.3(3) . . . . ?
C67 C79 C89 C91 178.3(3) . . . . ?
C85 C87 C90 C96 173.9(3) . . . . ?
C86 C82 C92 C99 -77.1(4) . . . . ?
C60 O8 C94 C102 84.2(5) . . . . ?
C60 O8 C94 C104 152.9(6) . . . . ?
O2 C76 C95 C109 177.8(3) . . . . ?
O8 C94 C102 C103 73.1(8) . . . . ?
C94 C102 C103 C100 -173.6(7) . . . . ?
C100 C103 C104 C94 -66(3) . . . . ?
O8 C94 C104 C103 -92.5(14) . . . . ?
C76 C95 C109 C110 101.5(12) . . . . ?

_refine_diff_density_max         2.095
_refine_diff_density_min         -1.205
_refine_diff_density_rms         0.083



_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  graphite
_chemical_absolute_configuration ?
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2293116'
loop_
_audit_author_name
_audit_author_address
'Yoji Horii'
;Nara Womens University
Japan
;
_audit_update_record             
;
2023-09-06 deposited with the CCDC.	2023-11-24 downloaded from the CCDC.
;

_vrf_PLAT971_3                   
;
PROBLEM: Check Calcd Resid. Dens. 2.13Ang From C03D 2.99 eA-3
RESPONSE: This alert stems from the disordered solvent molecule.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C94 H85 Cl6 N16 O8 Tb'
_chemical_formula_weight         1938.40

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4898(2)
_cell_length_b                   16.8197(3)
_cell_length_c                   23.7164(5)
_cell_angle_alpha                71.843(2)
_cell_angle_beta                 77.170(2)
_cell_angle_gamma                73.3800(10)
_cell_volume                     4487.75(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    153

_cell_measurement_reflns_used    50263

_cell_measurement_theta_min      2.1870

_cell_measurement_theta_max      32.0930


_exptl_crystal_description       block

_exptl_crystal_colour            black

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_F_000             1984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.273

_exptl_crystal_size_mid          0.207

_exptl_crystal_size_min          0.125

_exptl_absorpt_coefficient_mu    1.033
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.79216

_exptl_absorpt_correction_T_max  1.00000

_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'

_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            47456
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.785
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             20452
_reflns_number_gt                19575
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 Structure factors included contributions from the .fab file.

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

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    ?

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'

_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;

_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)+(0.0675P)²+8.7372P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    ?

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20452
_refine_ls_number_parameters     1171
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1175
_refine_ls_wR_factor_gt          0.1163
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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
Tb01 Tb 0.62458(2) 0.56173(2) 0.23739(2) 0.01649(5) Uani 1 1 d . . . . .
Cl1 Cl 1.04674(9) 0.59105(7) 0.16659(5) 0.0538(2) Uani 1 1 d . . . . .
Cl2 Cl 0.30114(12) 0.53135(7) 0.42787(5) 0.0593(3) Uani 1 1 d . . . . .
Cl3 Cl 0.94464(14) 0.62159(15) 0.06098(7) 0.0973(6) Uani 1 1 d . . . . .
Cl5 Cl 0.64389(17) 0.07055(12) 0.32272(9) 0.0933(5) Uani 1 1 d . . . . .
Cl4 Cl 0.19748(17) 0.5455(3) 0.32480(9) 0.0805(13) Uani 0.694(7) 1 d . . P A 1
O007 O 0.2389(2) 0.31875(17) 0.13365(12) 0.0407(6) Uani 1 1 d . . . . .
O008 O 0.3610(2) 0.18631(15) 0.19843(11) 0.0339(5) Uani 1 1 d . . . . .
Cl6 Cl 0.7565(2) 0.0846(2) 0.19892(13) 0.1417(10) Uani 1 1 d . . . . .
O00A O 0.5885(2) 0.76559(16) 0.51698(10) 0.0343(5) Uani 1 1 d . . . . .
O10 O 0.4855(3) 0.90020(16) 0.44549(12) 0.0436(6) Uani 1 1 d . . . . .
O11 O 0.7852(2) 0.19290(17) 0.54840(11) 0.0420(6) Uani 1 1 d . . . . .
N00D N 0.5752(2) 0.33721(15) 0.29910(11) 0.0226(5) Uani 1 1 d . . . . .
O12 O 0.1168(2) 0.99208(15) 0.13742(12) 0.0386(6) Uani 1 1 d . . . . .
N00F N 0.3580(2) 0.58380(15) 0.17441(11) 0.0211(5) Uani 1 1 d . . . . .
O13 O 0.0612(2) 0.89284(15) 0.09257(12) 0.0361(5) Uani 1 1 d . . . . .
N00H N 0.4917(2) 0.47821(15) 0.23761(10) 0.0199(4) Uani 1 1 d . . . . .
N00I N 0.60230(19) 0.45042(15) 0.33376(10) 0.0198(4) Uani 1 1 d . . . . .
N00J N 0.43421(19) 0.65467(15) 0.22604(10) 0.0198(4) Uani 1 1 d . . . . .
N00K N 0.4337(2) 0.76488(15) 0.27257(11) 0.0221(5) Uani 1 1 d . . . . .
N00L N 0.7988(2) 0.55318(15) 0.27145(10) 0.0205(4) Uani 1 1 d . . . . .
N00M N 0.7637(2) 0.43922(15) 0.20934(10) 0.0205(4) Uani 1 1 d . . . . .
N00N N 0.5446(2) 0.62627(15) 0.32250(10) 0.0204(4) Uani 1 1 d . . . . .
N00O N 0.6278(2) 0.51657(16) 0.40576(10) 0.0224(5) Uani 1 1 d . . . . .
N00P N 0.6725(2) 0.70136(15) 0.18949(10) 0.0206(4) Uani 1 1 d . . . . .
C00Q C 0.4510(2) 0.35695(18) 0.22744(12) 0.0212(5) Uani 1 1 d . . . . .
C00R C 0.5136(2) 0.39010(17) 0.25688(12) 0.0203(5) Uani 1 1 d . . . . .
O14 O 0.7846(3) 0.09823(17) 0.48264(15) 0.0618(10) Uani 1 1 d . . . . .
C40 C 0.3165(3) 0.4196(2) 0.15726(14) 0.0263(6) Uani 1 1 d . . . . .
H1 H 0.273490 0.468579 0.132244 0.032 Uiso 1 1 calc R U . . .
N00U N 0.6352(2) 0.58660(14) 0.12932(10) 0.0198(4) Uani 1 1 d . . . . .
C00V C 0.3089(3) 0.3372(2) 0.16176(14) 0.0284(6) Uani 1 1 d . . . . .
C00W C 0.3888(2) 0.42826(18) 0.19045(13) 0.0218(5) Uani 1 1 d . . . . .
C00X C 0.4446(2) 0.27353(18) 0.23283(13) 0.0233(5) Uani 1 1 d . . . . .
H2 H 0.486834 0.225277 0.258739 0.028 Uiso 1 1 calc R U . . .
C00Y C 0.3744(3) 0.26346(19) 0.19898(14) 0.0263(6) Uani 1 1 d . . . . .
C00Z C 0.5487(3) 0.82049(18) 0.04540(13) 0.0252(6) Uani 1 1 d . . . . .
C010 C 0.7796(2) 0.70657(19) 0.26362(13) 0.0230(5) Uani 1 1 d . . . . .
C011 C 0.8890(2) 0.39762(18) 0.28629(13) 0.0229(5) Uani 1 1 d . . . . .
C012 C 0.5865(2) 0.74609(18) 0.09699(12) 0.0223(5) Uani 1 1 d . . . . .
C013 C 0.2042(2) 0.76757(18) 0.13443(13) 0.0240(6) Uani 1 1 d . . . . .
H3 H 0.184956 0.730566 0.117135 0.029 Uiso 1 1 calc R U . . .
N4 N 0.4836(4) 0.9525(2) -0.05619(14) 0.0477(9) Uani 1 1 d . . . . .
C015 C 0.6906(2) 0.43647(18) 0.12153(12) 0.0212(5) Uani 1 1 d . . . . .
C016 C 0.4135(2) 0.50389(18) 0.19895(12) 0.0205(5) Uani 1 1 d . . . . .
C017 C 0.7107(2) 0.74493(18) 0.21823(13) 0.0217(5) Uani 1 1 d . . . . .
N5 N 0.7108(3) 0.2754(2) 0.00734(14) 0.0421(7) Uani 1 1 d . . . . .
C019 C 0.5091(2) 0.74114(19) 0.36474(13) 0.0237(5) Uani 1 1 d . . . . .
C01A C 0.6241(2) 0.76274(17) 0.14284(12) 0.0211(5) Uani 1 1 d . . . . .
C01B C 0.4030(2) 0.73618(17) 0.23370(12) 0.0204(5) Uani 1 1 d . . . . .
C01C C 0.8213(2) 0.61787(19) 0.28735(12) 0.0228(5) Uani 1 1 d . . . . .
C01D C 0.6249(3) 0.84780(18) 0.14461(14) 0.0266(6) Uani 1 1 d . . . . .
H4 H 0.593642 0.901029 0.118327 0.032 Uiso 1 1 calc R U . . .
C01E C 0.4949(2) 0.71250(18) 0.31506(12) 0.0216(5) Uani 1 1 d . . . . .
C01F C 0.8226(3) 0.7672(2) 0.28309(14) 0.0268(6) Uani 1 1 d . . . . .
C01G C 0.2903(2) 0.73746(18) 0.16986(12) 0.0220(5) Uani 1 1 d . . . . .
C01H C 0.8717(2) 0.47823(19) 0.29756(13) 0.0228(5) Uani 1 1 d . . . . .
C01I C 0.8387(2) 0.38001(18) 0.24549(13) 0.0221(5) Uani 1 1 d . . . . .
C01J C 0.5839(2) 0.59707(19) 0.37670(12) 0.0215(5) Uani 1 1 d . . . . .
C01K C 0.3653(2) 0.65228(18) 0.18928(12) 0.0203(5) Uani 1 1 d . . . . .
C01L C 0.3162(2) 0.79058(18) 0.19658(12) 0.0220(5) Uani 1 1 d . . . . .
C01M C 0.6786(3) 0.83664(19) 0.19091(14) 0.0272(6) Uani 1 1 d . . . . .
H5 H 0.692869 0.880736 0.203308 0.033 Uiso 1 1 calc R U . . .
C01N C 0.5934(2) 0.66381(18) 0.09085(12) 0.0225(5) Uani 1 1 d . . . . .
C01O C 0.6118(2) 0.36625(18) 0.33535(13) 0.0218(5) Uani 1 1 d . . . . .
C01P C 0.6597(3) 0.30818(19) 0.38862(13) 0.0256(6) Uani 1 1 d . . . . .
C01Q C 0.5650(2) 0.66831(19) 0.40350(13) 0.0234(5) Uani 1 1 d . . . . .
C01R C 0.4767(3) 0.8213(2) 0.37713(14) 0.0286(6) Uani 1 1 d . . . . .
H6 H 0.435822 0.870428 0.351267 0.034 Uiso 1 1 calc R U . . .
C01S C 0.9751(2) 0.3243(2) 0.31741(14) 0.0264(6) Uani 1 1 d . . . . .
C01T C 0.6681(2) 0.36038(19) 0.42166(13) 0.0244(6) Uani 1 1 d . . . . .
C01U C 0.2606(3) 0.87741(19) 0.18800(14) 0.0257(6) Uani 1 1 d . . . . .
H7 H 0.279074 0.913263 0.206600 0.031 Uiso 1 1 calc R U . . .
C01V C 0.6957(3) 0.38069(18) 0.08219(13) 0.0239(6) Uani 1 1 d . . . . .
C01W C 0.1771(3) 0.90912(19) 0.15120(15) 0.0279(6) Uani 1 1 d . . . . .
C01X C 0.6321(2) 0.44927(18) 0.38611(12) 0.0216(5) Uani 1 1 d . . . . .
C01Y C 0.7062(3) 0.3255(2) 0.47730(13) 0.0286(6) Uani 1 1 d . . . . .
H8 H 0.707607 0.361159 0.501152 0.034 Uiso 1 1 calc R U . . .
C01Z C 0.7490(2) 0.39768(18) 0.17124(13) 0.0214(5) Uani 1 1 d . . . . .
C020 C 0.9053(3) 0.5821(2) 0.32739(14) 0.0302(6) Uani 1 1 d . . . . .
H9 H 0.933372 0.613082 0.345912 0.036 Uiso 1 1 calc R U . . .
C021 C 0.5916(3) 0.6717(2) 0.45650(13) 0.0260(6) Uani 1 1 d . . . . .
H10 H 0.627543 0.621198 0.483487 0.031 Uiso 1 1 calc R U . . .
C022 C 0.6368(3) 0.3170(2) 0.09879(15) 0.0343(7) Uani 1 1 d . . . . .
H11 H 0.589033 0.307780 0.136293 0.041 Uiso 1 1 calc R U . . .
C023 C 0.5065(3) 0.8264(2) 0.42856(15) 0.0306(6) Uani 1 1 d . . . . .
C024 C 0.4397(3) 0.8448(2) 0.03258(16) 0.0378(8) Uani 1 1 d . . . . .
H12 H 0.383732 0.816788 0.058227 0.045 Uiso 1 1 calc R U . . .
C025 C 0.8659(3) 0.29760(19) 0.23186(15) 0.0297(6) Uani 1 1 d . . . . .
H13 H 0.912994 0.245655 0.251608 0.036 Uiso 1 1 calc R U . . .
C026 C 0.9365(3) 0.4963(2) 0.33353(14) 0.0305(6) Uani 1 1 d . . . . .
H14 H 0.990675 0.455663 0.357045 0.037 Uiso 1 1 calc R U . . .
C027 C 0.6399(2) 0.52429(18) 0.10180(13) 0.0224(5) Uani 1 1 d . . . . .
C028 C 0.6932(3) 0.2189(2) 0.40754(16) 0.0364(8) Uani 1 1 d . . . . .
H15 H 0.685382 0.183592 0.384985 0.044 Uiso 1 1 calc R U . . .
C029 C 0.8115(3) 0.30870(19) 0.18588(14) 0.0289(6) Uani 1 1 d . . . . .
H16 H 0.813810 0.266252 0.166698 0.035 Uiso 1 1 calc R U . . .
C02A C 0.7418(3) 0.2366(2) 0.49637(15) 0.0335(7) Uani 1 1 d . . . . .
C02B C 0.6255(3) 0.8655(2) 0.00621(16) 0.0397(8) Uani 1 1 d . . . . .
H17 H 0.701403 0.852134 0.013322 0.048 Uiso 1 1 calc R U . . .
C02C C 0.5639(3) 0.7513(2) 0.46861(13) 0.0270(6) Uani 1 1 d . . . . .
C02D C 0.6475(3) 0.2664(2) 0.06064(17) 0.0379(8) Uani 1 1 d . . . . .
H18 H 0.606850 0.222422 0.073582 0.045 Uiso 1 1 calc R U . . .
C02E C 0.1475(3) 0.8540(2) 0.12528(14) 0.0271(6) Uani 1 1 d . . . . .
C02F C 0.7387(3) 0.1835(2) 0.46094(17) 0.0401(8) Uani 1 1 d . . . . .
N6 N 1.1263(3) 0.1777(2) 0.37520(17) 0.0535(9) Uani 1 1 d . . . . .
C02H C 0.9566(3) 0.2891(2) 0.37871(16) 0.0389(8) Uani 1 1 d . . . . .
H19 H 0.891691 0.314262 0.402420 0.047 Uiso 1 1 calc R U . . .
C02I C 0.4331(3) 0.1110(2) 0.23130(17) 0.0358(7) Uani 1 1 d . . . . .
H33 H 0.417413 0.108799 0.274491 0.043 Uiso 1 1 calc R U . . .
H34 H 0.513277 0.112556 0.216640 0.043 Uiso 1 1 calc R U . . .
C02J C 0.6399(3) 0.6904(2) 0.55997(14) 0.0338(7) Uani 1 1 d . . . . .
H35 H 0.710885 0.659390 0.540278 0.041 Uiso 1 1 calc R U . . .
H36 H 0.588244 0.651070 0.577028 0.041 Uiso 1 1 calc R U . . .
N7 N 0.8994(4) 0.8864(3) 0.31566(19) 0.0588(10) Uani 1 1 d . . . . .
C02L C 0.5668(3) 0.6498(2) 0.03879(14) 0.0332(7) Uani 1 1 d . . . . .
H20 H 0.536094 0.692841 0.005875 0.040 Uiso 1 1 calc R U . . .
C02M C 0.7623(4) 0.3909(2) 0.02639(16) 0.0401(8) Uani 1 1 d . . . . .
H21 H 0.804499 0.433935 0.012463 0.048 Uiso 1 1 calc R U . . .
C02N C 0.7737(4) 0.7954(3) 0.3332(2) 0.0477(10) Uani 1 1 d . . . . .
H22 H 0.711566 0.774591 0.358467 0.057 Uiso 1 1 calc R U . . .
C02O C 0.4127(4) 0.9106(2) -0.01811(19) 0.0476(10) Uani 1 1 d . . . . .
H23 H 0.336886 0.926371 -0.025683 0.057 Uiso 1 1 calc R U . . .
C02P C 0.5940(3) 0.5639(2) 0.04598(14) 0.0320(7) Uani 1 1 d . . . . .
H24 H 0.584813 0.534912 0.019423 0.038 Uiso 1 1 calc R U . . .
C02Q C 0.8146(4) 0.8542(3) 0.3472(2) 0.0525(11) Uani 1 1 d . . . . .
H25 H 0.778318 0.872338 0.382288 0.063 Uiso 1 1 calc R U . . .
C02R C 0.0241(3) 0.8407(2) 0.06684(18) 0.0392(8) Uani 1 1 d . . . . .
H37 H 0.003126 0.790843 0.098409 0.047 Uiso 1 1 calc R U . . .
H38 H 0.085099 0.819006 0.036927 0.047 Uiso 1 1 calc R U . . .
C02S C 0.5896(4) 0.9306(3) -0.04361(17) 0.0499(10) Uani 1 1 d . . . . .
H26 H 0.642721 0.960951 -0.069983 0.060 Uiso 1 1 calc R U . . .
C02T C 0.1366(3) 1.0498(2) 0.16531(18) 0.0402(8) Uani 1 1 d . . . . .
H39 H 0.216975 1.052392 0.155570 0.048 Uiso 1 1 calc R U . . .
H40 H 0.117155 1.030271 0.209430 0.048 Uiso 1 1 calc R U . . .
C02U C 0.3092(4) 0.5480(4) 0.35146(19) 0.0580(12) Uani 1 1 d . . . . .
H80 H 0.326984 0.604854 0.331388 0.070 Uiso 0.694(7) 1 calc R U P A 1
H81 H 0.374203 0.504186 0.338851 0.070 Uiso 0.694(7) 1 calc R U P A 1
H82 H 0.318435 0.492408 0.342738 0.070 Uiso 0.306(7) 1 calc R U P A 2
H83 H 0.376379 0.570896 0.330421 0.070 Uiso 0.306(7) 1 calc R U P A 2
C02V C 0.6639(4) 0.7190(3) 0.60842(18) 0.0476(9) Uani 1 1 d . . . . .
H49 H 0.713816 0.758839 0.591000 0.071 Uiso 1 1 calc R U . . .
H50 H 0.700797 0.668812 0.637681 0.071 Uiso 1 1 calc R U . . .
H51 H 0.592956 0.748067 0.628451 0.071 Uiso 1 1 calc R U . . .
C02W C 0.1651(4) 0.3917(3) 0.0985(2) 0.0517(11) Uani 1 1 d . . . . .
H41 H 0.209877 0.421106 0.062057 0.062 Uiso 1 1 calc R U . . .
H42 H 0.125950 0.433463 0.122301 0.062 Uiso 1 1 calc R U . . .
C02Y C 1.0334(3) 0.2169(3) 0.40537(18) 0.0474(10) Uani 1 1 d . . . . .
H27 H 1.019026 0.193876 0.447575 0.057 Uiso 1 1 calc R U . . .
C02Z C 0.4098(4) 0.0330(3) 0.2222(2) 0.0531(11) Uani 1 1 d . . . . .
H52 H 0.331320 0.030359 0.238761 0.080 Uiso 1 1 calc R U . . .
H53 H 0.460719 -0.019083 0.242588 0.080 Uiso 1 1 calc R U . . .
H54 H 0.422251 0.037062 0.179169 0.080 Uiso 1 1 calc R U . . .
C030 C 0.7665(4) 0.3373(3) -0.00909(18) 0.0504(10) Uani 1 1 d . . . . .
H28 H 0.812036 0.345688 -0.047324 0.060 Uiso 1 1 calc R U . . .
C031 C 1.0734(3) 0.2855(3) 0.28610(17) 0.0449(9) Uani 1 1 d . . . . .
H29 H 1.091541 0.308048 0.244059 0.054 Uiso 1 1 calc R U . . .
C032 C 0.9262(4) 0.5930(3) 0.1391(2) 0.0541(11) Uani 1 1 d . . . . .
H86 H 0.909172 0.535426 0.154573 0.065 Uiso 1 1 calc R U . . .
H87 H 0.860933 0.634678 0.153942 0.065 Uiso 1 1 calc R U . . .
C033 C 0.4153(10) 0.9747(5) 0.4120(5) 0.043(2) Uani 0.73(3) 1 d . . P B 4
H88 H 0.340796 0.963692 0.413559 0.052 Uiso 0.73(3) 1 calc R U P B 4
H89 H 0.450531 0.989532 0.369518 0.052 Uiso 0.73(3) 1 calc R U P B 4
C034 C 0.7886(4) 0.2433(3) 0.58657(16) 0.0442(9) Uani 1 1 d . . . . .
H45 H 0.712324 0.278744 0.596277 0.053 Uiso 1 1 calc R U . . .
H46 H 0.840116 0.282142 0.566184 0.053 Uiso 1 1 calc R U . . .
C035 C -0.0773(4) 0.8966(3) 0.0371(3) 0.0606(13) Uani 1 1 d . . . . .
H55 H -0.139143 0.913993 0.067588 0.091 Uiso 1 1 calc R U . . .
H56 H -0.101417 0.864056 0.016327 0.091 Uiso 1 1 calc R U . . .
H57 H -0.056998 0.947887 0.008048 0.091 Uiso 1 1 calc R U . . .
C036 C 1.1453(4) 0.2128(3) 0.3174(2) 0.0564(12) Uani 1 1 d . . . . .
H30 H 1.212313 0.187107 0.295209 0.068 Uiso 1 1 calc R U . . .
C037 C 0.8302(5) 0.1823(4) 0.6429(2) 0.0761(18) Uani 1 1 d . . . . .
H58 H 0.782571 0.140871 0.660746 0.114 Uiso 1 1 calc R U . . .
H59 H 0.826666 0.214784 0.671376 0.114 Uiso 1 1 calc R U . . .
H60 H 0.908409 0.151532 0.633227 0.114 Uiso 1 1 calc R U . . .
C038 C 0.9774(5) 0.5409(4) 0.4800(2) 0.0765(17) Uani 1 1 d . . . . .
H73 H 0.901910 0.541082 0.473305 0.092 Uiso 1 1 calc R U . . .
H74 H 1.027042 0.547489 0.440826 0.092 Uiso 1 1 calc R U . . .
C039 C 0.9120(5) 0.8004(5) 0.2497(2) 0.084(2) Uani 1 1 d . . . . .
H31 H 0.949426 0.784075 0.214109 0.100 Uiso 1 1 calc R U . . .
C03A C 0.0814(5) 0.3596(4) 0.0814(3) 0.0784(17) Uani 1 1 d . . . . .
H61 H 0.120755 0.319272 0.057050 0.118 Uiso 1 1 calc R U . . .
H62 H 0.029951 0.408121 0.058083 0.118 Uiso 1 1 calc R U . . .
H63 H 0.038018 0.330046 0.117637 0.118 Uiso 1 1 calc R U . . .
C03B C 0.4012(13) 1.0471(6) 0.4391(5) 0.069(3) Uani 0.73(3) 1 d . . P B 4
H90 H 0.353115 1.099258 0.416825 0.104 Uiso 0.73(3) 1 calc R U P B 4
H91 H 0.366054 1.031893 0.481086 0.104 Uiso 0.73(3) 1 calc R U P B 4
H92 H 0.475378 1.057637 0.437210 0.104 Uiso 0.73(3) 1 calc R U P B 4
C03D C 0.0624(6) 1.1365(3) 0.1411(3) 0.0809(18) Uani 1 1 d . . . . .
H67 H 0.085085 1.156186 0.097694 0.121 Uiso 1 1 calc R U . . .
H68 H 0.070183 1.177690 0.160537 0.121 Uiso 1 1 calc R U . . .
H69 H -0.016470 1.132186 0.149191 0.121 Uiso 1 1 calc R U . . .
C03E C 0.8115(8) 0.0459(3) 0.4398(3) 0.082(3) Uani 0.862(11) 1 d . . P C 1
H98 H 0.852965 0.074278 0.401626 0.099 Uiso 0.862(11) 1 calc R U P C 1
H99 H 0.741114 0.038824 0.431277 0.099 Uiso 0.862(11) 1 calc R U P C 1
C03F C 0.9475(6) 0.8580(6) 0.2682(3) 0.106(3) Uani 1 1 d . . . . .
H32 H 1.011395 0.878384 0.244840 0.128 Uiso 1 1 calc R U . . .
C03G C 0.9667(5) 0.6195(5) 0.5045(3) 0.0842(19) Uani 1 1 d . . . . .
H75 H 0.917637 0.612682 0.543870 0.101 Uiso 1 1 calc R U . . .
H76 H 1.042364 0.619615 0.510905 0.101 Uiso 1 1 calc R U . . .
C03I C 0.8838(9) -0.0412(4) 0.4676(4) 0.101(4) Uani 0.862(11) 1 d . . P C 1
H100 H 0.902931 -0.077529 0.439846 0.151 Uiso 0.862(11) 1 calc R U P C 1
H101 H 0.953272 -0.033575 0.475718 0.151 Uiso 0.862(11) 1 calc R U P C 1
H102 H 0.841845 -0.068894 0.505256 0.151 Uiso 0.862(11) 1 calc R U P C 1
C03J C 0.9214(6) 0.7001(5) 0.4653(3) 0.098(2) Uani 1 1 d . . . . .
H77 H 0.959239 0.702090 0.424159 0.147 Uiso 1 1 calc R U . . .
H78 H 0.933429 0.746845 0.477744 0.147 Uiso 1 1 calc R U . . .
H79 H 0.840235 0.706756 0.467033 0.147 Uiso 1 1 calc R U . . .
C03K C 0.7480(8) 0.1057(6) 0.2641(4) 0.128(4) Uani 1 1 d . . . . .
H84 H 0.734837 0.168771 0.256582 0.154 Uiso 1 1 calc R U . . .
H85 H 0.822253 0.079548 0.278291 0.154 Uiso 1 1 calc R U . . .
Cl7 Cl 0.1856(3) 0.6219(6) 0.3238(2) 0.083(3) Uani 0.306(7) 1 d . . P A 2
C41 C 0.721(2) 0.0412(16) 0.4661(11) 0.030(6) Uiso 0.138(11) 1 d . . P C 2
H103 H 0.638487 0.057902 0.479183 0.037 Uiso 0.138(11) 1 calc R U P C 2
H104 H 0.734456 0.048026 0.422305 0.037 Uiso 0.138(11) 1 calc R U P C 2
C42 C 0.769(3) -0.050(2) 0.4991(15) 0.050(8) Uiso 0.138(11) 1 d . . P C 2
H105 H 0.732966 -0.088701 0.490696 0.075 Uiso 0.138(11) 1 calc R U P C 2
H106 H 0.850604 -0.064966 0.485709 0.075 Uiso 0.138(11) 1 calc R U P C 2
H107 H 0.755202 -0.055149 0.542251 0.075 Uiso 0.138(11) 1 calc R U P C 2
C43 C 0.468(4) 0.9829(11) 0.3914(13) 0.049(7) Uani 0.27(3) 1 d . . P B 5
H93 H 0.526276 0.975105 0.356483 0.059 Uiso 0.27(3) 1 calc R U P B 5
H94 H 0.392564 0.994736 0.379373 0.059 Uiso 0.27(3) 1 calc R U P B 5
C44 C 0.477(6) 1.0563(14) 0.4128(19) 0.095(17) Uani 0.27(3) 1 d . . P B 5
H95 H 0.466391 1.109613 0.380384 0.142 Uiso 0.27(3) 1 calc R U P B 5
H96 H 0.418680 1.063189 0.447366 0.142 Uiso 0.27(3) 1 calc R U P B 5
H97 H 0.551736 1.043654 0.424589 0.142 Uiso 0.27(3) 1 calc R U P B 5


_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
Tb01 N00L 2.436(2) . ?
Tb01 N00U 2.444(2) . ?
Tb01 N00M 2.449(2) . ?
Tb01 N00P 2.450(2) . ?
Tb01 N00H 2.460(2) . ?
Tb01 N00J 2.463(2) . ?
Tb01 N00N 2.470(2) . ?
Tb01 N00I 2.481(2) . ?
Cl1 C032 1.757(5) . ?
Cl2 C02U 1.730(4) . ?
Cl3 C032 1.742(5) . ?
Cl5 C03K 1.759(8) . ?
Cl4 C02U 1.671(5) . ?
O007 C00V 1.360(4) . ?
O007 C02W 1.452(5) . ?
O008 C00Y 1.359(4) . ?
O008 C02I 1.437(4) . ?
Cl6 C03K 1.666(10) . ?
O00A C02C 1.357(3) . ?
O00A C02J 1.439(4) . ?
O10 C023 1.359(4) . ?
O10 C033 1.425(8) . ?
O10 C43 1.57(2) . ?
O11 C02A 1.364(4) . ?
O11 C034 1.434(5) . ?
N00D C01O 1.323(4) . ?
N00D C00R 1.335(4) . ?
O12 C01W 1.359(4) . ?
O12 C02T 1.432(4) . ?
N00F C016 1.336(4) . ?
N00F C01K 1.337(4) . ?
O13 C02E 1.357(4) . ?
O13 C02R 1.431(4) . ?
N00H C00R 1.372(3) . ?
N00H C016 1.375(3) . ?
N00I C01X 1.366(4) . ?
N00I C01O 1.376(4) . ?
N00J C01K 1.371(3) . ?
N00J C01B 1.372(4) . ?
N00K C01B 1.331(4) . ?
N00K C01E 1.333(4) . ?
N00L C01C 1.372(4) . ?
N00L C01H 1.382(4) . ?
N00M C01Z 1.371(4) . ?
N00M C01I 1.377(3) . ?
N00N C01J 1.372(3) . ?
N00N C01E 1.376(4) . ?
N00O C01J 1.331(4) . ?
N00O C01X 1.336(4) . ?
N00P C01A 1.372(3) . ?
N00P C017 1.373(4) . ?
C00Q C00W 1.388(4) . ?
C00Q C00X 1.392(4) . ?
C00Q C00R 1.464(4) . ?
O14 C02F 1.360(4) . ?
O14 C03E 1.469(7) . ?
O14 C41 1.59(3) . ?
C40 C00W 1.385(4) . ?
C40 C00V 1.387(4) . ?
N00U C01N 1.370(3) . ?
N00U C027 1.379(4) . ?
C00V C00Y 1.429(4) . ?
C00W C016 1.472(4) . ?
C00X C00Y 1.388(4) . ?
C00Z C024 1.379(5) . ?
C00Z C02B 1.392(5) . ?
C00Z C012 1.500(4) . ?
C010 C01C 1.406(4) . ?
C010 C017 1.406(4) . ?
C010 C01F 1.503(4) . ?
C011 C01I 1.405(4) . ?
C011 C01H 1.410(4) . ?
C011 C01S 1.499(4) . ?
C012 C01A 1.405(4) . ?
C012 C01N 1.413(4) . ?
C013 C01G 1.394(4) . ?
C013 C02E 1.395(4) . ?
N4 C02O 1.304(6) . ?
N4 C02S 1.343(6) . ?
C015 C027 1.403(4) . ?
C015 C01Z 1.406(4) . ?
C015 C01V 1.496(4) . ?
C017 C01M 1.449(4) . ?
N5 C02D 1.323(5) . ?
N5 C030 1.327(5) . ?
C019 C01Q 1.388(4) . ?
C019 C01R 1.396(4) . ?
C019 C01E 1.466(4) . ?
C01A C01D 1.447(4) . ?
C01B C01L 1.464(4) . ?
C01C C020 1.446(4) . ?
C01D C01M 1.349(4) . ?
C01F C02N 1.369(5) . ?
C01F C039 1.369(5) . ?
C01G C01L 1.384(4) . ?
C01G C01K 1.468(4) . ?
C01H C026 1.444(4) . ?
C01I C025 1.450(4) . ?
C01J C01Q 1.464(4) . ?
C01L C01U 1.398(4) . ?
C01N C02L 1.448(4) . ?
C01O C01P 1.463(4) . ?
C01P C01T 1.383(4) . ?
C01P C028 1.392(4) . ?
C01Q C021 1.391(4) . ?
C01R C023 1.386(4) . ?
C01S C02H 1.382(5) . ?
C01S C031 1.387(5) . ?
C01T C01Y 1.396(4) . ?
C01T C01X 1.465(4) . ?
C01U C01W 1.389(4) . ?
C01V C022 1.380(4) . ?
C01V C02M 1.387(4) . ?
C01W C02E 1.424(4) . ?
C01Y C02A 1.387(5) . ?
C01Z C029 1.449(4) . ?
C020 C026 1.352(5) . ?
C021 C02C 1.388(4) . ?
C022 C02D 1.386(4) . ?
C023 C02C 1.431(4) . ?
C024 C02O 1.386(5) . ?
C025 C029 1.347(5) . ?
C027 C02P 1.447(4) . ?
C028 C02F 1.392(5) . ?
C02A C02F 1.418(5) . ?
C02B C02S 1.394(5) . ?
N6 C036 1.310(6) . ?
N6 C02Y 1.334(6) . ?
C02H C02Y 1.385(5) . ?
C02I C02Z 1.509(5) . ?
C02J C02V 1.490(5) . ?
N7 C02Q 1.302(6) . ?
N7 C03F 1.314(7) . ?
C02L C02P 1.351(4) . ?
C02M C030 1.396(5) . ?
C02N C02Q 1.385(5) . ?
C02R C035 1.512(5) . ?
C02T C03D 1.503(6) . ?
C02U Cl7 1.790(7) . ?
C02W C03A 1.483(6) . ?
C031 C036 1.398(5) . ?
C033 C03B 1.499(10) . ?
C034 C037 1.501(6) . ?
C038 C038 1.446(12) 2_766 ?
C038 C03G 1.563(10) . ?
C039 C03F 1.388(6) . ?
C03E C03I 1.518(7) . ?
C03G C03J 1.426(10) . ?
C41 C42 1.50(4) . ?
C43 C44 1.51(3) . ?

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
N00L Tb01 N00U 115.69(8) . . ?
N00L Tb01 N00M 73.58(8) . . ?
N00U Tb01 N00M 72.97(8) . . ?
N00L Tb01 N00P 73.62(8) . . ?
N00U Tb01 N00P 73.15(8) . . ?
N00M Tb01 N00P 114.76(8) . . ?
N00L Tb01 N00H 144.16(8) . . ?
N00U Tb01 N00H 80.48(8) . . ?
N00M Tb01 N00H 82.15(8) . . ?
N00P Tb01 N00H 141.73(8) . . ?
N00L Tb01 N00J 141.49(8) . . ?
N00U Tb01 N00J 81.74(8) . . ?
N00M Tb01 N00J 144.30(8) . . ?
N00P Tb01 N00J 80.09(8) . . ?
N00H Tb01 N00J 68.93(8) . . ?
N00L Tb01 N00N 80.46(8) . . ?
N00U Tb01 N00N 144.36(8) . . ?
N00M Tb01 N00N 142.21(8) . . ?
N00P Tb01 N00N 82.53(8) . . ?
N00H Tb01 N00N 105.25(8) . . ?
N00J Tb01 N00N 68.50(8) . . ?
N00L Tb01 N00I 82.04(8) . . ?
N00U Tb01 N00I 141.77(8) . . ?
N00M Tb01 N00I 81.19(8) . . ?
N00P Tb01 N00I 144.65(8) . . ?
N00H Tb01 N00I 68.28(7) . . ?
N00J Tb01 N00I 105.67(8) . . ?
N00N Tb01 N00I 68.24(8) . . ?
C00V O007 C02W 116.5(3) . . ?
C00Y O008 C02I 116.4(2) . . ?
C02C O00A C02J 115.9(3) . . ?
C023 O10 C033 117.0(3) . . ?
C023 O10 C43 112.6(8) . . ?
C02A O11 C034 116.7(3) . . ?
C01O N00D C00R 121.8(2) . . ?
C01W O12 C02T 117.6(3) . . ?
C016 N00F C01K 122.5(2) . . ?
C02E O13 C02R 117.5(3) . . ?
C00R N00H C016 106.9(2) . . ?
C00R N00H Tb01 123.33(18) . . ?
C016 N00H Tb01 124.89(18) . . ?
C01X N00I C01O 106.9(2) . . ?
C01X N00I Tb01 125.04(18) . . ?
C01O N00I Tb01 121.45(18) . . ?
C01K N00J C01B 106.9(2) . . ?
C01K N00J Tb01 125.33(18) . . ?
C01B N00J Tb01 122.48(18) . . ?
C01B N00K C01E 122.2(2) . . ?
C01C N00L C01H 106.0(2) . . ?
C01C N00L Tb01 124.94(18) . . ?
C01H N00L Tb01 125.56(18) . . ?
C01Z N00M C01I 105.8(2) . . ?
C01Z N00M Tb01 124.17(18) . . ?
C01I N00M Tb01 124.52(18) . . ?
C01J N00N C01E 106.7(2) . . ?
C01J N00N Tb01 124.62(18) . . ?
C01E N00N Tb01 122.86(18) . . ?
C01J N00O C01X 122.2(2) . . ?
C01A N00P C017 105.8(2) . . ?
C01A N00P Tb01 124.85(18) . . ?
C017 N00P Tb01 124.14(18) . . ?
C00W C00Q C00X 122.0(3) . . ?
C00W C00Q C00R 106.3(2) . . ?
C00X C00Q C00R 131.7(3) . . ?
N00D C00R N00H 128.5(3) . . ?
N00D C00R C00Q 120.8(2) . . ?
N00H C00R C00Q 110.5(2) . . ?
C02F O14 C03E 115.9(3) . . ?
C02F O14 C41 110.8(9) . . ?
C00W C40 C00V 117.8(3) . . ?
C01N N00U C027 106.0(2) . . ?
C01N N00U Tb01 124.84(18) . . ?
C027 N00U Tb01 124.49(18) . . ?
O007 C00V C40 124.5(3) . . ?
O007 C00V C00Y 114.4(3) . . ?
C40 C00V C00Y 121.1(3) . . ?
C40 C00W C00Q 121.3(3) . . ?
C40 C00W C016 132.6(3) . . ?
C00Q C00W C016 106.1(2) . . ?
C00Y C00X C00Q 117.6(3) . . ?
O008 C00Y C00X 124.5(3) . . ?
O008 C00Y C00V 115.3(3) . . ?
C00X C00Y C00V 120.2(3) . . ?
C024 C00Z C02B 116.9(3) . . ?
C024 C00Z C012 122.5(3) . . ?
C02B C00Z C012 120.5(3) . . ?
C01C C010 C017 126.3(3) . . ?
C01C C010 C01F 117.5(3) . . ?
C017 C010 C01F 115.8(3) . . ?
C01I C011 C01H 126.3(3) . . ?
C01I C011 C01S 116.0(3) . . ?
C01H C011 C01S 117.5(3) . . ?
C01A C012 C01N 125.8(3) . . ?
C01A C012 C00Z 118.2(2) . . ?
C01N C012 C00Z 115.5(2) . . ?
C01G C013 C02E 117.6(3) . . ?
C02O N4 C02S 116.4(3) . . ?
C027 C015 C01Z 125.8(3) . . ?
C027 C015 C01V 117.2(2) . . ?
C01Z C015 C01V 116.5(2) . . ?
N00F C016 N00H 128.2(3) . . ?
N00F C016 C00W 121.5(2) . . ?
N00H C016 C00W 110.1(2) . . ?
N00P C017 C010 125.4(3) . . ?
N00P C017 C01M 109.8(2) . . ?
C010 C017 C01M 124.5(3) . . ?
C02D N5 C030 116.2(3) . . ?
C01Q C019 C01R 121.6(3) . . ?
C01Q C019 C01E 105.9(2) . . ?
C01R C019 C01E 132.5(3) . . ?
N00P C01A C012 125.3(2) . . ?
N00P C01A C01D 110.4(2) . . ?
C012 C01A C01D 124.1(3) . . ?
N00K C01B N00J 128.4(2) . . ?
N00K C01B C01L 121.0(2) . . ?
N00J C01B C01L 110.3(2) . . ?
N00L C01C C010 125.8(3) . . ?
N00L C01C C020 109.9(3) . . ?
C010 C01C C020 123.9(3) . . ?
C01M C01D C01A 106.5(3) . . ?
N00K C01E N00N 127.7(3) . . ?
N00K C01E C019 121.7(3) . . ?
N00N C01E C019 110.4(2) . . ?
C02N C01F C039 115.7(3) . . ?
C02N C01F C010 123.2(3) . . ?
C039 C01F C010 121.1(3) . . ?
C01L C01G C013 121.3(3) . . ?
C01L C01G C01K 106.2(2) . . ?
C013 C01G C01K 132.4(3) . . ?
N00L C01H C011 125.4(3) . . ?
N00L C01H C026 109.8(3) . . ?
C011 C01H C026 124.5(3) . . ?
N00M C01I C011 125.5(3) . . ?
N00M C01I C025 109.9(3) . . ?
C011 C01I C025 124.4(3) . . ?
N00O C01J N00N 128.5(3) . . ?
N00O C01J C01Q 121.0(3) . . ?
N00N C01J C01Q 110.4(2) . . ?
N00F C01K N00J 127.7(2) . . ?
N00F C01K C01G 122.0(2) . . ?
N00J C01K C01G 110.2(2) . . ?
C01G C01L C01U 122.1(3) . . ?
C01G C01L C01B 106.2(2) . . ?
C01U C01L C01B 131.7(3) . . ?
C01D C01M C017 107.3(3) . . ?
N00U C01N C012 125.9(3) . . ?
N00U C01N C02L 110.2(2) . . ?
C012 C01N C02L 123.6(3) . . ?
N00D C01O N00I 128.0(3) . . ?
N00D C01O C01P 121.5(3) . . ?
N00I C01O C01P 110.2(2) . . ?
C01T C01P C028 122.1(3) . . ?
C01T C01P C01O 106.0(3) . . ?
C028 C01P C01O 131.9(3) . . ?
C019 C01Q C021 121.6(3) . . ?
C019 C01Q C01J 106.4(2) . . ?
C021 C01Q C01J 131.9(3) . . ?
C023 C01R C019 117.5(3) . . ?
C02H C01S C031 116.8(3) . . ?
C02H C01S C011 121.1(3) . . ?
C031 C01S C011 122.0(3) . . ?
C01P C01T C01Y 121.2(3) . . ?
C01P C01T C01X 106.4(2) . . ?
C01Y C01T C01X 132.3(3) . . ?
C01W C01U C01L 117.3(3) . . ?
C022 C01V C02M 116.6(3) . . ?
C022 C01V C015 123.0(3) . . ?
C02M C01V C015 120.5(3) . . ?
O12 C01W C01U 124.6(3) . . ?
O12 C01W C02E 114.6(3) . . ?
C01U C01W C02E 120.8(3) . . ?
N00O C01X N00I 127.7(3) . . ?
N00O C01X C01T 122.0(3) . . ?
N00I C01X C01T 110.2(2) . . ?
C02A C01Y C01T 117.3(3) . . ?
N00M C01Z C015 125.6(3) . . ?
N00M C01Z C029 110.2(2) . . ?
C015 C01Z C029 124.0(3) . . ?
C026 C020 C01C 107.1(3) . . ?
C02C C021 C01Q 117.7(3) . . ?
C01V C022 C02D 119.9(3) . . ?
O10 C023 C01R 124.6(3) . . ?
O10 C023 C02C 114.6(3) . . ?
C01R C023 C02C 120.8(3) . . ?
C00Z C024 C02O 119.3(4) . . ?
C029 C025 C01I 107.0(3) . . ?
C020 C026 C01H 107.0(3) . . ?
N00U C027 C015 125.6(3) . . ?
N00U C027 C02P 109.9(2) . . ?
C015 C027 C02P 124.2(3) . . ?
C01P C028 C02F 117.2(3) . . ?
C025 C029 C01Z 106.9(3) . . ?
O11 C02A C01Y 124.5(3) . . ?
O11 C02A C02F 114.2(3) . . ?
C01Y C02A C02F 121.3(3) . . ?
C00Z C02B C02S 119.1(4) . . ?
O00A C02C C021 124.7(3) . . ?
O00A C02C C023 114.7(3) . . ?
C021 C02C C023 120.7(3) . . ?
N5 C02D C022 124.1(3) . . ?
O13 C02E C013 124.8(3) . . ?
O13 C02E C01W 114.3(3) . . ?
C013 C02E C01W 120.9(3) . . ?
O14 C02F C028 124.2(3) . . ?
O14 C02F C02A 115.1(3) . . ?
C028 C02F C02A 120.6(3) . . ?
C036 N6 C02Y 116.4(3) . . ?
C01S C02H C02Y 119.6(4) . . ?
O008 C02I C02Z 108.1(3) . . ?
O00A C02J C02V 108.2(3) . . ?
C02Q N7 C03F 115.1(4) . . ?
C02P C02L C01N 106.9(3) . . ?
C01V C02M C030 119.3(3) . . ?
C01F C02N C02Q 120.2(4) . . ?
N4 C02O C024 124.9(4) . . ?
C02L C02P C027 107.0(3) . . ?
N7 C02Q C02N 124.6(4) . . ?
O13 C02R C035 107.4(3) . . ?
N4 C02S C02B 123.3(4) . . ?
O12 C02T C03D 106.5(3) . . ?
Cl4 C02U Cl2 118.9(3) . . ?
Cl2 C02U Cl7 111.7(3) . . ?
O007 C02W C03A 108.3(4) . . ?
N6 C02Y C02H 123.8(4) . . ?
N5 C030 C02M 124.0(3) . . ?
C01S C031 C036 119.0(4) . . ?
Cl3 C032 Cl1 111.9(2) . . ?
O10 C033 C03B 107.9(6) . . ?
O11 C034 C037 107.7(4) . . ?
N6 C036 C031 124.3(4) . . ?
C038 C038 C03G 113.3(6) 2_766 . ?
C01F C039 C03F 119.6(4) . . ?
O14 C03E C03I 107.8(5) . . ?
N7 C03F C039 124.8(4) . . ?
C03J C03G C038 113.2(6) . . ?
Cl6 C03K Cl5 117.5(4) . . ?
C42 C41 O14 105(2) . . ?
C44 C43 O10 106.5(15) . . ?

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
C01O N00D C00R N00H 10.2(5) . . . . ?
C01O N00D C00R C00Q -164.9(3) . . . . ?
C016 N00H C00R N00D -172.8(3) . . . . ?
Tb01 N00H C00R N00D 31.0(4) . . . . ?
C016 N00H C00R C00Q 2.7(3) . . . . ?
Tb01 N00H C00R C00Q -153.53(18) . . . . ?
C00W C00Q C00R N00D 174.8(3) . . . . ?
C00X C00Q C00R N00D -3.1(5) . . . . ?
C00W C00Q C00R N00H -1.1(3) . . . . ?
C00X C00Q C00R N00H -179.0(3) . . . . ?
C02W O007 C00V C40 -2.2(5) . . . . ?
C02W O007 C00V C00Y 176.1(3) . . . . ?
C00W C40 C00V O007 177.6(3) . . . . ?
C00W C40 C00V C00Y -0.6(5) . . . . ?
C00V C40 C00W C00Q -0.6(5) . . . . ?
C00V C40 C00W C016 -176.5(3) . . . . ?
C00X C00Q C00W C40 0.4(4) . . . . ?
C00R C00Q C00W C40 -177.8(3) . . . . ?
C00X C00Q C00W C016 177.3(3) . . . . ?
C00R C00Q C00W C016 -0.9(3) . . . . ?
C00W C00Q C00X C00Y 0.9(4) . . . . ?
C00R C00Q C00X C00Y 178.6(3) . . . . ?
C02I O008 C00Y C00X -5.8(5) . . . . ?
C02I O008 C00Y C00V 174.7(3) . . . . ?
C00Q C00X C00Y O008 178.6(3) . . . . ?
C00Q C00X C00Y C00V -2.0(4) . . . . ?
O007 C00V C00Y O008 3.1(4) . . . . ?
C40 C00V C00Y O008 -178.6(3) . . . . ?
O007 C00V C00Y C00X -176.4(3) . . . . ?
C40 C00V C00Y C00X 1.9(5) . . . . ?
C024 C00Z C012 C01A -117.6(3) . . . . ?
C02B C00Z C012 C01A 65.8(4) . . . . ?
C024 C00Z C012 C01N 69.8(4) . . . . ?
C02B C00Z C012 C01N -106.9(4) . . . . ?
C01K N00F C016 N00H -6.0(5) . . . . ?
C01K N00F C016 C00W 168.7(3) . . . . ?
C00R N00H C016 N00F 171.9(3) . . . . ?
Tb01 N00H C016 N00F -32.3(4) . . . . ?
C00R N00H C016 C00W -3.3(3) . . . . ?
Tb01 N00H C016 C00W 152.48(18) . . . . ?
C40 C00W C016 N00F 3.4(5) . . . . ?
C00Q C00W C016 N00F -172.9(3) . . . . ?
C40 C00W C016 N00H 179.0(3) . . . . ?
C00Q C00W C016 N00H 2.6(3) . . . . ?
C01A N00P C017 C010 -170.7(3) . . . . ?
Tb01 N00P C017 C010 33.8(4) . . . . ?
C01A N00P C017 C01M 3.7(3) . . . . ?
Tb01 N00P C017 C01M -151.7(2) . . . . ?
C01C C010 C017 N00P 0.0(5) . . . . ?
C01F C010 C017 N00P 172.7(3) . . . . ?
C01C C010 C017 C01M -173.6(3) . . . . ?
C01F C010 C017 C01M -1.0(4) . . . . ?
C017 N00P C01A C012 171.6(3) . . . . ?
Tb01 N00P C01A C012 -33.2(4) . . . . ?
C017 N00P C01A C01D -4.0(3) . . . . ?
Tb01 N00P C01A C01D 151.2(2) . . . . ?
C01N C012 C01A N00P -0.8(5) . . . . ?
C00Z C012 C01A N00P -172.6(3) . . . . ?
C01N C012 C01A C01D 174.2(3) . . . . ?
C00Z C012 C01A C01D 2.4(4) . . . . ?
C01E N00K C01B N00J -6.4(5) . . . . ?
C01E N00K C01B C01L 166.3(3) . . . . ?
C01K N00J C01B N00K 168.7(3) . . . . ?
Tb01 N00J C01B N00K -35.9(4) . . . . ?
C01K N00J C01B C01L -4.6(3) . . . . ?
Tb01 N00J C01B C01L 150.82(18) . . . . ?
C01H N00L C01C C010 169.7(3) . . . . ?
Tb01 N00L C01C C010 -30.4(4) . . . . ?
C01H N00L C01C C020 -3.6(3) . . . . ?
Tb01 N00L C01C C020 156.3(2) . . . . ?
C017 C010 C01C N00L -2.1(5) . . . . ?
C01F C010 C01C N00L -174.7(3) . . . . ?
C017 C010 C01C C020 170.3(3) . . . . ?
C01F C010 C01C C020 -2.3(4) . . . . ?
N00P C01A C01D C01M 2.8(4) . . . . ?
C012 C01A C01D C01M -172.9(3) . . . . ?
C01B N00K C01E N00N 7.0(5) . . . . ?
C01B N00K C01E C019 -167.5(3) . . . . ?
C01J N00N C01E N00K -171.3(3) . . . . ?
Tb01 N00N C01E N00K 34.6(4) . . . . ?
C01J N00N C01E C019 3.8(3) . . . . ?
Tb01 N00N C01E C019 -150.32(19) . . . . ?
C01Q C019 C01E N00K 173.0(3) . . . . ?
C01R C019 C01E N00K -6.0(5) . . . . ?
C01Q C019 C01E N00N -2.4(3) . . . . ?
C01R C019 C01E N00N 178.5(3) . . . . ?
C01C C010 C01F C02N -87.9(4) . . . . ?
C017 C010 C01F C02N 98.8(4) . . . . ?
C01C C010 C01F C039 94.6(5) . . . . ?
C017 C010 C01F C039 -78.7(5) . . . . ?
C02E C013 C01G C01L 2.0(4) . . . . ?
C02E C013 C01G C01K 179.1(3) . . . . ?
C01C N00L C01H C011 -170.6(3) . . . . ?
Tb01 N00L C01H C011 29.7(4) . . . . ?
C01C N00L C01H C026 3.5(3) . . . . ?
Tb01 N00L C01H C026 -156.3(2) . . . . ?
C01I C011 C01H N00L 2.3(5) . . . . ?
C01S C011 C01H N00L 177.8(3) . . . . ?
C01I C011 C01H C026 -171.0(3) . . . . ?
C01S C011 C01H C026 4.6(4) . . . . ?
C01Z N00M C01I C011 171.6(3) . . . . ?
Tb01 N00M C01I C011 -33.7(4) . . . . ?
C01Z N00M C01I C025 -3.7(3) . . . . ?
Tb01 N00M C01I C025 151.0(2) . . . . ?
C01H C011 C01I N00M 0.2(5) . . . . ?
C01S C011 C01I N00M -175.4(3) . . . . ?
C01H C011 C01I C025 174.8(3) . . . . ?
C01S C011 C01I C025 -0.7(4) . . . . ?
C01X N00O C01J N00N -5.0(5) . . . . ?
C01X N00O C01J C01Q 170.9(3) . . . . ?
C01E N00N C01J N00O 172.6(3) . . . . ?
Tb01 N00N C01J N00O -33.8(4) . . . . ?
C01E N00N C01J C01Q -3.7(3) . . . . ?
Tb01 N00N C01J C01Q 149.83(19) . . . . ?
C016 N00F C01K N00J 6.0(5) . . . . ?
C016 N00F C01K C01G -169.7(3) . . . . ?
C01B N00J C01K N00F -173.0(3) . . . . ?
Tb01 N00J C01K N00F 32.5(4) . . . . ?
C01B N00J C01K C01G 3.1(3) . . . . ?
Tb01 N00J C01K C01G -151.41(18) . . . . ?
C01L C01G C01K N00F 176.0(3) . . . . ?
C013 C01G C01K N00F -1.5(5) . . . . ?
C01L C01G C01K N00J -0.4(3) . . . . ?
C013 C01G C01K N00J -177.8(3) . . . . ?
C013 C01G C01L C01U -2.1(5) . . . . ?
C01K C01G C01L C01U -179.9(3) . . . . ?
C013 C01G C01L C01B 175.5(3) . . . . ?
C01K C01G C01L C01B -2.3(3) . . . . ?
N00K C01B C01L C01G -169.5(3) . . . . ?
N00J C01B C01L C01G 4.4(3) . . . . ?
N00K C01B C01L C01U 7.8(5) . . . . ?
N00J C01B C01L C01U -178.3(3) . . . . ?
C01A C01D C01M C017 -0.4(3) . . . . ?
N00P C017 C01M C01D -2.1(4) . . . . ?
C010 C017 C01M C01D 172.4(3) . . . . ?
C027 N00U C01N C012 -172.0(3) . . . . ?
Tb01 N00U C01N C012 31.6(4) . . . . ?
C027 N00U C01N C02L 2.3(3) . . . . ?
Tb01 N00U C01N C02L -154.2(2) . . . . ?
C01A C012 C01N N00U 1.7(5) . . . . ?
C00Z C012 C01N N00U 173.7(3) . . . . ?
C01A C012 C01N C02L -171.8(3) . . . . ?
C00Z C012 C01N C02L 0.2(4) . . . . ?
C00R N00D C01O N00I -5.4(5) . . . . ?
C00R N00D C01O C01P 167.9(3) . . . . ?
C01X N00I C01O N00D 168.5(3) . . . . ?
Tb01 N00I C01O N00D -38.8(4) . . . . ?
C01X N00I C01O C01P -5.4(3) . . . . ?
Tb01 N00I C01O C01P 147.30(19) . . . . ?
N00D C01O C01P C01T -168.6(3) . . . . ?
N00I C01O C01P C01T 5.7(3) . . . . ?
N00D C01O C01P C028 11.3(5) . . . . ?
N00I C01O C01P C028 -174.3(3) . . . . ?
C01R C019 C01Q C021 -0.1(5) . . . . ?
C01E C019 C01Q C021 -179.3(3) . . . . ?
C01R C019 C01Q C01J 179.3(3) . . . . ?
C01E C019 C01Q C01J 0.1(3) . . . . ?
N00O C01J C01Q C019 -174.4(3) . . . . ?
N00N C01J C01Q C019 2.2(3) . . . . ?
N00O C01J C01Q C021 4.9(5) . . . . ?
N00N C01J C01Q C021 -178.5(3) . . . . ?
C01Q C019 C01R C023 2.6(5) . . . . ?
C01E C019 C01R C023 -178.5(3) . . . . ?
C01I C011 C01S C02H -114.9(4) . . . . ?
C01H C011 C01S C02H 69.1(4) . . . . ?
C01I C011 C01S C031 61.3(4) . . . . ?
C01H C011 C01S C031 -114.7(4) . . . . ?
C028 C01P C01T C01Y -2.9(5) . . . . ?
C01O C01P C01T C01Y 177.0(3) . . . . ?
C028 C01P C01T C01X 176.5(3) . . . . ?
C01O C01P C01T C01X -3.6(3) . . . . ?
C01G C01L C01U C01W 0.0(5) . . . . ?
C01B C01L C01U C01W -177.0(3) . . . . ?
C027 C015 C01V C022 -113.6(4) . . . . ?
C01Z C015 C01V C022 73.7(4) . . . . ?
C027 C015 C01V C02M 66.9(4) . . . . ?
C01Z C015 C01V C02M -105.8(4) . . . . ?
C02T O12 C01W C01U -3.4(5) . . . . ?
C02T O12 C01W C02E 175.7(3) . . . . ?
C01L C01U C01W O12 -178.7(3) . . . . ?
C01L C01U C01W C02E 2.2(5) . . . . ?
C01J N00O C01X N00I 5.1(5) . . . . ?
C01J N00O C01X C01T -172.6(3) . . . . ?
C01O N00I C01X N00O -174.9(3) . . . . ?
Tb01 N00I C01X N00O 33.7(4) . . . . ?
C01O N00I C01X C01T 3.1(3) . . . . ?
Tb01 N00I C01X C01T -148.37(19) . . . . ?
C01P C01T C01X N00O 178.6(3) . . . . ?
C01Y C01T C01X N00O -2.1(5) . . . . ?
C01P C01T C01X N00I 0.5(3) . . . . ?
C01Y C01T C01X N00I 179.8(3) . . . . ?
C01P C01T C01Y C02A 3.9(5) . . . . ?
C01X C01T C01Y C02A -175.3(3) . . . . ?
C01I N00M C01Z C015 -171.4(3) . . . . ?
Tb01 N00M C01Z C015 33.8(4) . . . . ?
C01I N00M C01Z C029 3.2(3) . . . . ?
Tb01 N00M C01Z C029 -151.6(2) . . . . ?
C027 C015 C01Z N00M 1.5(5) . . . . ?
C01V C015 C01Z N00M 173.5(3) . . . . ?
C027 C015 C01Z C029 -172.3(3) . . . . ?
C01V C015 C01Z C029 -0.3(4) . . . . ?
N00L C01C C020 C026 2.4(4) . . . . ?
C010 C01C C020 C026 -171.0(3) . . . . ?
C019 C01Q C021 C02C -2.2(5) . . . . ?
C01J C01Q C021 C02C 178.6(3) . . . . ?
C02M C01V C022 C02D 1.0(5) . . . . ?
C015 C01V C022 C02D -178.5(3) . . . . ?
C033 O10 C023 C01R 8.6(8) . . . . ?
C43 O10 C023 C01R -22.3(18) . . . . ?
C033 O10 C023 C02C -171.6(7) . . . . ?
C43 O10 C023 C02C 157.6(18) . . . . ?
C019 C01R C023 O10 177.1(3) . . . . ?
C019 C01R C023 C02C -2.7(5) . . . . ?
C02B C00Z C024 C02O 1.0(5) . . . . ?
C012 C00Z C024 C02O -175.8(3) . . . . ?
N00M C01I C025 C029 2.9(4) . . . . ?
C011 C01I C025 C029 -172.5(3) . . . . ?
C01C C020 C026 C01H -0.2(4) . . . . ?
N00L C01H C026 C020 -2.0(4) . . . . ?
C011 C01H C026 C020 172.1(3) . . . . ?
C01N N00U C027 C015 171.5(3) . . . . ?
Tb01 N00U C027 C015 -31.9(4) . . . . ?
C01N N00U C027 C02P -3.0(3) . . . . ?
Tb01 N00U C027 C02P 153.6(2) . . . . ?
C01Z C015 C027 N00U -2.6(5) . . . . ?
C01V C015 C027 N00U -174.6(3) . . . . ?
C01Z C015 C027 C02P 171.1(3) . . . . ?
C01V C015 C027 C02P -0.8(4) . . . . ?
C01T C01P C028 C02F -1.5(5) . . . . ?
C01O C01P C028 C02F 178.5(3) . . . . ?
C01I C025 C029 C01Z -0.8(4) . . . . ?
N00M C01Z C029 C025 -1.4(4) . . . . ?
C015 C01Z C029 C025 173.2(3) . . . . ?
C034 O11 C02A C01Y 3.0(5) . . . . ?
C034 O11 C02A C02F -179.0(3) . . . . ?
C01T C01Y C02A O11 177.4(3) . . . . ?
C01T C01Y C02A C02F -0.5(5) . . . . ?
C024 C00Z C02B C02S -1.1(5) . . . . ?
C012 C00Z C02B C02S 175.7(3) . . . . ?
C02J O00A C02C C021 -4.6(5) . . . . ?
C02J O00A C02C C023 176.3(3) . . . . ?
C01Q C021 C02C O00A -177.1(3) . . . . ?
C01Q C021 C02C C023 2.0(5) . . . . ?
O10 C023 C02C O00A -0.2(4) . . . . ?
C01R C023 C02C O00A 179.7(3) . . . . ?
O10 C023 C02C C021 -179.4(3) . . . . ?
C01R C023 C02C C021 0.5(5) . . . . ?
C030 N5 C02D C022 0.2(6) . . . . ?
C01V C022 C02D N5 -1.0(6) . . . . ?
C02R O13 C02E C013 1.6(5) . . . . ?
C02R O13 C02E C01W -177.9(3) . . . . ?
C01G C013 C02E O13 -179.3(3) . . . . ?
C01G C013 C02E C01W 0.2(5) . . . . ?
O12 C01W C02E O13 -2.0(4) . . . . ?
C01U C01W C02E O13 177.2(3) . . . . ?
O12 C01W C02E C013 178.5(3) . . . . ?
C01U C01W C02E C013 -2.4(5) . . . . ?
C03E O14 C02F C028 15.3(7) . . . . ?
C41 O14 C02F C028 -33.8(11) . . . . ?
C03E O14 C02F C02A -163.5(5) . . . . ?
C41 O14 C02F C02A 147.5(10) . . . . ?
C01P C028 C02F O14 -173.8(4) . . . . ?
C01P C028 C02F C02A 4.9(6) . . . . ?
O11 C02A C02F O14 -3.3(5) . . . . ?
C01Y C02A C02F O14 174.9(4) . . . . ?
O11 C02A C02F C028 177.9(4) . . . . ?
C01Y C02A C02F C028 -4.0(6) . . . . ?
C031 C01S C02H C02Y -1.8(6) . . . . ?
C011 C01S C02H C02Y 174.6(4) . . . . ?
C00Y O008 C02I C02Z -176.8(3) . . . . ?
C02C O00A C02J C02V 178.2(3) . . . . ?
N00U C01N C02L C02P -0.6(4) . . . . ?
C012 C01N C02L C02P 173.8(3) . . . . ?
C022 C01V C02M C030 -0.3(6) . . . . ?
C015 C01V C02M C030 179.2(4) . . . . ?
C039 C01F C02N C02Q 0.4(7) . . . . ?
C010 C01F C02N C02Q -177.2(4) . . . . ?
C02S N4 C02O C024 -1.8(6) . . . . ?
C00Z C024 C02O N4 0.5(6) . . . . ?
C01N C02L C02P C027 -1.2(4) . . . . ?
N00U C027 C02P C02L 2.7(4) . . . . ?
C015 C027 C02P C02L -171.9(3) . . . . ?
C03F N7 C02Q C02N -1.1(9) . . . . ?
C01F C02N C02Q N7 -0.2(8) . . . . ?
C02E O13 C02R C035 175.7(4) . . . . ?
C02O N4 C02S C02B 1.6(6) . . . . ?
C00Z C02B C02S N4 -0.1(6) . . . . ?
C01W O12 C02T C03D 178.3(4) . . . . ?
C00V O007 C02W C03A -169.3(4) . . . . ?
C036 N6 C02Y C02H 2.1(7) . . . . ?
C01S C02H C02Y N6 -0.2(7) . . . . ?
C02D N5 C030 C02M 0.6(7) . . . . ?
C01V C02M C030 N5 -0.6(7) . . . . ?
C02H C01S C031 C036 1.9(6) . . . . ?
C011 C01S C031 C036 -174.5(4) . . . . ?
C023 O10 C033 C03B 178.6(6) . . . . ?
C02A O11 C034 C037 175.5(4) . . . . ?
C02Y N6 C036 C031 -2.1(8) . . . . ?
C01S C031 C036 N6 0.1(8) . . . . ?
C02N C01F C039 C03F 0.6(10) . . . . ?
C010 C01F C039 C03F 178.3(6) . . . . ?
C02F O14 C03E C03I 167.9(6) . . . . ?
C02Q N7 C03F C039 2.2(12) . . . . ?
C01F C039 C03F N7 -2.1(14) . . . . ?
C038 C038 C03G C03J -179.5(6) 2_766 . . . ?
C02F O14 C41 C42 -172.9(16) . . . . ?
C023 O10 C43 C44 -165(2) . . . . ?

_refine_diff_density_max         3.021
_refine_diff_density_min         -1.862
_refine_diff_density_rms         0.105




_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  graphite
_chemical_absolute_configuration ?
