#------------------------------------------------------------------------------
#$Date: 2020-12-06 16:33:14 +0200 (Sun, 06 Dec 2020) $
#$Revision: 259617 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/00/7060076.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7060076
loop_
_publ_author_name
'Mironova, Olga A.'
'Ryadun, Aleksey A.'
'Sukhikh, Taisiya S.'
'Konchenko, Sergey N.'
'Pushkarevsky, Nikolay A.'
_publ_section_title
;
 Synthesis and luminescence studies of lanthanide complexes (Gd, Tb, Dy)
 with phenyl- and 2-pyridylthiolates supported by a bulky β-diketiminate
 ligand. Impact of the ligand environment on terbium(iii) emission
;
_journal_issue                   45
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19769
_journal_page_last               19779
_journal_paper_doi               10.1039/D0NJ04201C
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C37 H57 I2 N2 O2 Tb'
_chemical_formula_sum            'C37 H57 I2 N2 O2 Tb'
_chemical_formula_weight         974.56
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-07-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-24 deposited with the CCDC.	2020-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                102.7210(10)
_cell_angle_beta                 106.1380(10)
_cell_angle_gamma                97.7610(10)
_cell_formula_units_Z            8
_cell_length_a                   19.1978(6)
_cell_length_b                   19.5799(6)
_cell_length_c                   22.8398(8)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      2.27
_cell_volume                     7866.1(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            71164
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.450
_diffrn_reflns_theta_min         0.964
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.399
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0542 before and 0.0431 after correction. The Ratio of minimum to maximum transmission is 0.8881. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_description       block
_exptl_crystal_F_000             3840
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.671
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1663
_refine_ls_number_reflns         32268
_refine_ls_number_restraints     118
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.061
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0438P)²+13.9301P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1202
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19513
_reflns_number_total             32268
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj04201c2.cif
_cod_data_source_block           moa50
_cod_depositor_comments
'Adding full bibliography for 7060074--7060081.cif.'
_cod_database_code               7060076
_shelx_shelxl_version_number     2017/1
_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.
;
_shelx_estimated_absorpt_t_max   0.484
_shelx_estimated_absorpt_t_min   0.382
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-C334 \\sim C335-C334 \\sim C337-C336 \\sim C1-C337
 with sigma of 0.02
 C335-C336 \\sim C2-C1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C433) \\sim Ueq, Uanis(C432) \\sim Ueq, Uanis(C431) \\sim Ueq,
Uanis(C430) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C417) \\sim Ueq, Uanis(C415) \\sim Ueq, Uanis(C416) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C334, C337, C1, C2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C334, C337, C335, C336
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O401, C430, C431, C432, C433
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C415, C416, C417
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Tb41)=Sof(I42A)=1-FVAR(1)
 Sof(Tb1)=Sof(I42B)=FVAR(1)
 Sof(H33K)=Sof(H33L)=Sof(H33O)=Sof(H33P)=Sof(C335)=Sof(H33Q)=Sof(H33R)=
 Sof(C336)=Sof(H33S)=Sof(H33T)=1-FVAR(2)
 Sof(H33I)=Sof(H33J)=Sof(H33M)=Sof(H33N)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=
 Sof(H2A)=Sof(H2B)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C112(H112), C115(H115), C124(H124), C127(H127), C212(H212), C215(H215),
 C224(H224), C227(H227), C312(H312), C315(H315), C324(H324), C327(H327),
 C412(H412), C415(H415), C424(H424), C427(H427)
6.b Secondary CH2 refined with riding coordinates:
 C130(H13A,H13B), C131(H13C,H13D), C132(H13E,H13F), C133(H13G,H13H), C134(H13I,
 H13J), C135(H13K,H13L), C136(H13M,H13N), C137(H13O,H13P), C230(H23A,H23B),
 C231(H23C,H23D), C232(H23E,H23F), C233(H23G,H23H), C234(H23I,H23J), C235(H23K,
 H23L), C236(H23M,H23N), C237(H23O,H23P), C330(H33A,H33B), C331(H33C,H33D),
 C332(H33E,H33F), C333(H33G,H33H), C334(H33K,H33L), C334(H33I,H33J), C337(H33O,
 H33P), C337(H33M,H33N), C1(H1A,H1B), C2(H2A,H2B), C335(H33Q,H33R), C336(H33S,
 H33T), C430(H43A,H43B), C431(H43C,H43D), C432(H43E,H43F), C433(H43G,H43H),
 C434(H43I,H43J), C435(H43K,H43L), C436(H43M,H43N), C437(H43O,H43P)
6.c Aromatic/amide H refined with riding coordinates:
 C102(H102), C108(H108), C109(H109), C110(H110), C120(H120), C121(H121),
 C122(H122), C202(H202), C208(H208), C209(H209), C210(H210), C220(H220),
 C221(H221), C222(H222), C302(H302), C308(H308), C309(H309), C310(H310),
 C320(H320), C321(H321), C322(H322), C402(H402), C408(H408), C409(H409),
 C410(H410), C420(H420), C421(H421), C422(H422)
6.d Idealised Me refined as rotating group:
 C104(H10A,H10B,H10C), C105(H10D,H10E,H10F), C113(H11A,H11B,H11C), C114(H11D,
 H11E,H11F), C116(H11G,H11H,H11I), C117(H11J,H11K,H11L), C125(H12A,H12B,H12C),
 C126(H12D,H12E,H12F), C128(H12G,H12H,H12I), C129(H12J,H12K,H12L), C204(H20A,
 H20B,H20C), C205(H20D,H20E,H20F), C213(H21A,H21B,H21C), C214(H21D,H21E,H21F),
 C216(H21G,H21H,H21I), C217(H21J,H21K,H21L), C225(H22A,H22B,H22C), C226(H22D,
 H22E,H22F), C228(H22G,H22H,H22I), C229(H22J,H22K,H22L), C304(H30A,H30B,H30C),
 C305(H30D,H30E,H30F), C313(H31A,H31B,H31C), C314(H31D,H31E,H31F), C316(H31G,
 H31H,H31I), C317(H31J,H31K,H31L), C325(H32A,H32B,H32C), C326(H32D,H32E,H32F),
 C328(H32G,H32H,H32I), C329(H32J,H32K,H32L), C404(H40A,H40B,H40C), C405(H40D,
 H40E,H40F), C413(H41A,H41B,H41C), C414(H41D,H41E,H41F), C416(H41G,H41H,H41I),
 C417(H41J,H41K,H41L), C425(H42A,H42B,H42C), C426(H42D,H42E,H42F), C428(H42G,
 H42H,H42I), C429(H42J,H42K,H42L)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Tb11 Tb 0.19063(2) 0.82263(2) 0.33429(2) 0.02088(8) Uani 1 1 d . . . . .
I11 I 0.19909(3) 0.67072(3) 0.27623(3) 0.05313(15) Uani 1 1 d . . . . .
I12 I 0.18674(2) 0.97970(2) 0.35983(2) 0.03496(12) Uani 1 1 d . . . . .
O11 O 0.2831(2) 0.8528(2) 0.2822(2) 0.0303(10) Uani 1 1 d . . . . .
O12 O 0.3055(2) 0.8635(3) 0.4215(2) 0.0369(12) Uani 1 1 d . . . . .
N11 N 0.0666(3) 0.8049(3) 0.2762(2) 0.0244(12) Uani 1 1 d . . . . .
N12 N 0.1377(3) 0.7779(3) 0.4051(2) 0.0242(12) Uani 1 1 d . . . . .
C101 C 0.0221(3) 0.7431(4) 0.2717(3) 0.0330(16) Uani 1 1 d . . . . .
C102 C 0.0307(3) 0.7076(3) 0.3188(3) 0.0322(16) Uani 1 1 d . . . . .
H102 H -0.000252 0.661165 0.305501 0.039 Uiso 1 1 calc R . . . .
C103 C 0.0758(3) 0.7268(3) 0.3815(3) 0.0283(15) Uani 1 1 d . . . . .
C104 C -0.0431(4) 0.7090(4) 0.2120(4) 0.048(2) Uani 1 1 d . . . . .
H10A H -0.076538 0.742365 0.205786 0.073 Uiso 1 1 calc GR . . . .
H10B H -0.069965 0.664893 0.215939 0.073 Uiso 1 1 calc GR . . . .
H10C H -0.025100 0.697771 0.175544 0.073 Uiso 1 1 calc GR . . . .
C105 C 0.0495(4) 0.6858(4) 0.4227(4) 0.0449(19) Uani 1 1 d . . . . .
H10D H 0.052941 0.635609 0.409124 0.067 Uiso 1 1 calc GR . . . .
H10E H -0.002119 0.688430 0.418864 0.067 Uiso 1 1 calc GR . . . .
H10F H 0.080639 0.706647 0.466913 0.067 Uiso 1 1 calc GR . . . .
C106 C 0.0328(3) 0.8469(3) 0.2357(3) 0.0255(14) Uani 1 1 d . . . . .
C107 C 0.0458(4) 0.8455(4) 0.1781(3) 0.0346(16) Uani 1 1 d . . . . .
C108 C 0.0073(4) 0.8842(4) 0.1405(4) 0.048(2) Uani 1 1 d . . . . .
H108 H 0.015227 0.883608 0.101126 0.058 Uiso 1 1 calc R . . . .
C109 C -0.0411(4) 0.9227(4) 0.1577(4) 0.053(2) Uani 1 1 d . . . . .
H109 H -0.067235 0.947456 0.130351 0.064 Uiso 1 1 calc R . . . .
C110 C -0.0517(4) 0.9252(4) 0.2150(4) 0.0436(19) Uani 1 1 d . . . . .
H110 H -0.085086 0.952452 0.227262 0.052 Uiso 1 1 calc R . . . .
C111 C -0.0147(3) 0.8889(4) 0.2553(3) 0.0338(16) Uani 1 1 d . . . . .
C112 C 0.1006(4) 0.8070(4) 0.1568(3) 0.0407(18) Uani 1 1 d . . . . .
H112 H 0.124415 0.784693 0.190466 0.049 Uiso 1 1 calc R . . . .
C113 C 0.0637(5) 0.7475(5) 0.0955(4) 0.069(3) Uani 1 1 d . . . . .
H11A H 0.025543 0.713499 0.101381 0.103 Uiso 1 1 calc GR . . . .
H11B H 0.101073 0.722527 0.084315 0.103 Uiso 1 1 calc GR . . . .
H11C H 0.040809 0.768206 0.061415 0.103 Uiso 1 1 calc GR . . . .
C114 C 0.1617(4) 0.8600(5) 0.1488(4) 0.053(2) Uani 1 1 d . . . . .
H11D H 0.139555 0.883179 0.116356 0.079 Uiso 1 1 calc GR . . . .
H11E H 0.197627 0.834203 0.135818 0.079 Uiso 1 1 calc GR . . . .
H11F H 0.186912 0.896417 0.189098 0.079 Uiso 1 1 calc GR . . . .
C115 C -0.0278(4) 0.8943(4) 0.3188(4) 0.0430(19) Uani 1 1 d . . . . .
H115 H 0.013599 0.877903 0.345893 0.052 Uiso 1 1 calc R . . . .
C116 C -0.0999(4) 0.8458(5) 0.3127(5) 0.069(3) Uani 1 1 d . . . . .
H11G H -0.141950 0.861187 0.287304 0.103 Uiso 1 1 calc GR . . . .
H11H H -0.104265 0.848586 0.354872 0.103 Uiso 1 1 calc GR . . . .
H11I H -0.100060 0.796277 0.291921 0.103 Uiso 1 1 calc GR . . . .
C117 C -0.0257(4) 0.9715(4) 0.3537(4) 0.056(2) Uani 1 1 d . . . . .
H11J H 0.016405 1.003738 0.351166 0.084 Uiso 1 1 calc GR . . . .
H11K H -0.020287 0.974590 0.398249 0.084 Uiso 1 1 calc GR . . . .
H11L H -0.071897 0.985422 0.334080 0.084 Uiso 1 1 calc GR . . . .
C118 C 0.1745(3) 0.7984(4) 0.4730(3) 0.0340(16) Uani 1 1 d . . . . .
C119 C 0.1602(4) 0.8580(4) 0.5104(3) 0.0455(19) Uani 1 1 d . . . . .
C120 C 0.2004(6) 0.8788(5) 0.5755(4) 0.075(3) Uani 1 1 d . . . . .
H120 H 0.191480 0.919213 0.601913 0.090 Uiso 1 1 calc R . . . .
C121 C 0.2515(6) 0.8434(7) 0.6021(5) 0.095(4) Uani 1 1 d . . . . .
H121 H 0.278133 0.859372 0.646075 0.114 Uiso 1 1 calc R . . . .
C122 C 0.2641(5) 0.7841(6) 0.5643(5) 0.078(3) Uani 1 1 d . . . . .
H122 H 0.300209 0.759904 0.583200 0.093 Uiso 1 1 calc R . . . .
C123 C 0.2259(4) 0.7577(5) 0.4990(4) 0.048(2) Uani 1 1 d . . . . .
C124 C 0.1028(4) 0.8980(4) 0.4833(4) 0.0441(19) Uani 1 1 d . . . . .
H124 H 0.095955 0.888930 0.437059 0.053 Uiso 1 1 calc R . . . .
C125 C 0.0282(5) 0.8712(5) 0.4903(4) 0.067(3) Uani 1 1 d . . . . .
H12A H 0.008107 0.821654 0.464281 0.101 Uiso 1 1 calc GR . . . .
H12B H -0.006252 0.901436 0.476325 0.101 Uiso 1 1 calc GR . . . .
H12C H 0.034530 0.873223 0.534779 0.101 Uiso 1 1 calc GR . . . .
C126 C 0.1267(5) 0.9790(4) 0.5130(4) 0.060(2) Uani 1 1 d . . . . .
H12D H 0.131123 0.989679 0.558034 0.089 Uiso 1 1 calc GR . . . .
H12E H 0.089654 1.002731 0.491512 0.089 Uiso 1 1 calc GR . . . .
H12F H 0.174781 0.996341 0.508515 0.089 Uiso 1 1 calc GR . . . .
C127 C 0.2388(5) 0.6893(6) 0.4617(4) 0.067(3) Uani 1 1 d . . . . .
H127 H 0.208241 0.680418 0.416458 0.080 Uiso 1 1 calc R . . . .
C128 C 0.2129(5) 0.6256(6) 0.4849(6) 0.103(4) Uani 1 1 d . . . . .
H12G H 0.249279 0.626911 0.525094 0.154 Uiso 1 1 calc GR . . . .
H12H H 0.208242 0.580863 0.453304 0.154 Uiso 1 1 calc GR . . . .
H12I H 0.164763 0.628434 0.490981 0.154 Uiso 1 1 calc GR . . . .
C129 C 0.3184(5) 0.6892(6) 0.4638(8) 0.150(7) Uani 1 1 d . . . . .
H12J H 0.331047 0.716434 0.435637 0.224 Uiso 1 1 calc GR . . . .
H12K H 0.324028 0.639831 0.449967 0.224 Uiso 1 1 calc GR . . . .
H12L H 0.351472 0.711391 0.507211 0.224 Uiso 1 1 calc GR . . . .
C130 C 0.3097(4) 0.8027(4) 0.2388(3) 0.0390(18) Uani 1 1 d . . . . .
H13A H 0.267785 0.774178 0.201214 0.047 Uiso 1 1 calc R . . . .
H13B H 0.334092 0.769619 0.260521 0.047 Uiso 1 1 calc R . . . .
C131 C 0.3638(4) 0.8484(4) 0.2198(4) 0.049(2) Uani 1 1 d . . . . .
H13C H 0.338502 0.862584 0.181616 0.058 Uiso 1 1 calc R . . . .
H13D H 0.402678 0.823034 0.211219 0.058 Uiso 1 1 calc R . . . .
C132 C 0.3966(4) 0.9132(4) 0.2771(4) 0.046(2) Uani 1 1 d . . . . .
H13E H 0.434750 0.902833 0.311270 0.056 Uiso 1 1 calc R . . . .
H13F H 0.418399 0.955220 0.265682 0.056 Uiso 1 1 calc R . . . .
C133 C 0.3289(4) 0.9246(4) 0.2956(3) 0.0367(17) Uani 1 1 d . . . . .
H13G H 0.343058 0.949819 0.341143 0.044 Uiso 1 1 calc R . . . .
H13H H 0.301215 0.953412 0.270668 0.044 Uiso 1 1 calc R . . . .
C134 C 0.3210(4) 0.9179(4) 0.4814(3) 0.048(2) Uani 1 1 d . . . . .
H13I H 0.325565 0.895613 0.516896 0.058 Uiso 1 1 calc R . . . .
H13J H 0.281217 0.945456 0.479472 0.058 Uiso 1 1 calc R . . . .
C135 C 0.3920(5) 0.9644(5) 0.4893(4) 0.076(3) Uani 1 1 d . . . . .
H13K H 0.420059 0.986324 0.534675 0.092 Uiso 1 1 calc R . . . .
H13L H 0.383639 1.002911 0.468050 0.092 Uiso 1 1 calc R . . . .
C136 C 0.4324(4) 0.9146(6) 0.4585(5) 0.090(4) Uani 1 1 d . . . . .
H13M H 0.454321 0.936444 0.430762 0.107 Uiso 1 1 calc R . . . .
H13N H 0.472802 0.904476 0.491076 0.107 Uiso 1 1 calc R . . . .
C137 C 0.3773(3) 0.8474(4) 0.4206(4) 0.052(2) Uani 1 1 d . . . . .
H13O H 0.378958 0.833914 0.376664 0.063 Uiso 1 1 calc R . . . .
H13P H 0.387193 0.807543 0.439775 0.063 Uiso 1 1 calc R . . . .
Tb21 Tb 0.68608(2) 0.82392(2) 0.83084(2) 0.02095(8) Uani 1 1 d . . . . .
I21 I 0.69754(3) 0.67215(3) 0.77571(3) 0.05543(16) Uani 1 1 d . . . . .
I22 I 0.67550(2) 0.97911(2) 0.85071(2) 0.03241(11) Uani 1 1 d . . . . .
O21 O 0.7748(2) 0.8538(2) 0.7754(2) 0.0327(11) Uani 1 1 d . . . . .
O22 O 0.8025(2) 0.8698(3) 0.9156(2) 0.0369(12) Uani 1 1 d . . . . .
N21 N 0.5608(2) 0.7995(3) 0.7746(2) 0.0245(12) Uani 1 1 d . . . . .
N22 N 0.6374(3) 0.7798(3) 0.9041(2) 0.0244(12) Uani 1 1 d . . . . .
C201 C 0.5191(3) 0.7376(3) 0.7723(3) 0.0313(16) Uani 1 1 d . . . . .
C202 C 0.5304(3) 0.7040(4) 0.8207(3) 0.0351(17) Uani 1 1 d . . . . .
H202 H 0.501035 0.657163 0.809390 0.042 Uiso 1 1 calc R . . . .
C203 C 0.5777(4) 0.7274(4) 0.8830(3) 0.0324(16) Uani 1 1 d . . . . .
C204 C 0.4544(4) 0.6991(4) 0.7128(4) 0.052(2) Uani 1 1 d . . . . .
H20A H 0.421250 0.731781 0.702674 0.078 Uiso 1 1 calc GR . . . .
H20B H 0.427002 0.657368 0.719882 0.078 Uiso 1 1 calc GR . . . .
H20C H 0.473237 0.683384 0.677434 0.078 Uiso 1 1 calc GR . . . .
C205 C 0.5557(4) 0.6875(4) 0.9270(4) 0.048(2) Uani 1 1 d . . . . .
H20D H 0.564866 0.638943 0.916895 0.072 Uiso 1 1 calc GR . . . .
H20E H 0.502925 0.685052 0.921793 0.072 Uiso 1 1 calc GR . . . .
H20F H 0.585134 0.712796 0.970941 0.072 Uiso 1 1 calc GR . . . .
C206 C 0.5243(3) 0.8396(4) 0.7331(3) 0.0318(16) Uani 1 1 d . . . . .
C207 C 0.5362(4) 0.8400(4) 0.6755(3) 0.0410(18) Uani 1 1 d . . . . .
C208 C 0.4954(4) 0.8773(5) 0.6374(4) 0.057(2) Uani 1 1 d . . . . .
H208 H 0.501522 0.876522 0.597414 0.068 Uiso 1 1 calc R . . . .
C209 C 0.4472(5) 0.9147(5) 0.6566(4) 0.062(2) Uani 1 1 d . . . . .
H209 H 0.419829 0.939382 0.629846 0.074 Uiso 1 1 calc R . . . .
C210 C 0.4381(4) 0.9169(4) 0.7145(4) 0.049(2) Uani 1 1 d . . . . .
H210 H 0.404656 0.943897 0.727154 0.058 Uiso 1 1 calc R . . . .
C211 C 0.4758(3) 0.8813(4) 0.7552(3) 0.0361(17) Uani 1 1 d . . . . .
C212 C 0.5912(4) 0.8020(5) 0.6530(4) 0.053(2) Uani 1 1 d . . . . .
H212 H 0.617521 0.781561 0.687251 0.063 Uiso 1 1 calc R . . . .
C213 C 0.5542(6) 0.7402(5) 0.5927(4) 0.087(3) Uani 1 1 d . . . . .
H21A H 0.518758 0.705272 0.600598 0.131 Uiso 1 1 calc GR . . . .
H21B H 0.592097 0.717000 0.580575 0.131 Uiso 1 1 calc GR . . . .
H21C H 0.527952 0.759023 0.558360 0.131 Uiso 1 1 calc GR . . . .
C214 C 0.6492(4) 0.8557(5) 0.6423(4) 0.065(3) Uani 1 1 d . . . . .
H21D H 0.624540 0.877271 0.609487 0.097 Uiso 1 1 calc GR . . . .
H21E H 0.685315 0.830759 0.628662 0.097 Uiso 1 1 calc GR . . . .
H21F H 0.674713 0.893211 0.681810 0.097 Uiso 1 1 calc GR . . . .
C215 C 0.4653(4) 0.8861(4) 0.8181(4) 0.0412(19) Uani 1 1 d . . . . .
H215 H 0.508639 0.872006 0.845009 0.049 Uiso 1 1 calc R . . . .
C216 C 0.3953(4) 0.8350(5) 0.8138(5) 0.067(3) Uani 1 1 d . . . . .
H21G H 0.351441 0.849811 0.790618 0.101 Uiso 1 1 calc GR . . . .
H21H H 0.393883 0.836074 0.856578 0.101 Uiso 1 1 calc GR . . . .
H21I H 0.395766 0.786248 0.791535 0.101 Uiso 1 1 calc GR . . . .
C217 C 0.4640(4) 0.9627(4) 0.8520(4) 0.053(2) Uani 1 1 d . . . . .
H21J H 0.507810 0.995726 0.853141 0.080 Uiso 1 1 calc GR . . . .
H21K H 0.464268 0.964895 0.895359 0.080 Uiso 1 1 calc GR . . . .
H21L H 0.419077 0.976325 0.829160 0.080 Uiso 1 1 calc GR . . . .
C218 C 0.6778(4) 0.8028(4) 0.9709(3) 0.0360(17) Uani 1 1 d . . . . .
C219 C 0.7307(4) 0.7659(4) 0.9978(4) 0.045(2) Uani 1 1 d . . . . .
C220 C 0.7730(5) 0.7949(6) 1.0618(5) 0.074(3) Uani 1 1 d . . . . .
H220 H 0.809817 0.771366 1.080607 0.089 Uiso 1 1 calc R . . . .
C221 C 0.7625(5) 0.8574(7) 1.0986(5) 0.080(3) Uani 1 1 d . . . . .
H221 H 0.792917 0.877094 1.141443 0.096 Uiso 1 1 calc R . . . .
C222 C 0.7080(5) 0.8896(5) 1.0723(4) 0.059(2) Uani 1 1 d . . . . .
H222 H 0.698906 0.930393 1.098120 0.071 Uiso 1 1 calc R . . . .
C223 C 0.6648(4) 0.8647(4) 1.0082(3) 0.0408(18) Uani 1 1 d . . . . .
C224 C 0.7387(4) 0.6940(5) 0.9631(5) 0.063(3) Uani 1 1 d . . . . .
H224 H 0.702341 0.680072 0.919395 0.076 Uiso 1 1 calc R . . . .
C225 C 0.8171(5) 0.6931(6) 0.9576(6) 0.095(4) Uani 1 1 d . . . . .
H22A H 0.826160 0.722155 0.929545 0.143 Uiso 1 1 calc GR . . . .
H22B H 0.820586 0.643769 0.940207 0.143 Uiso 1 1 calc GR . . . .
H22C H 0.854175 0.712933 0.999658 0.143 Uiso 1 1 calc GR . . . .
C226 C 0.7206(6) 0.6365(6) 0.9970(5) 0.094(4) Uani 1 1 d . . . . .
H22D H 0.754861 0.650016 1.040357 0.141 Uiso 1 1 calc GR . . . .
H22E H 0.725933 0.590016 0.973925 0.141 Uiso 1 1 calc GR . . . .
H22F H 0.669558 0.633239 0.997932 0.141 Uiso 1 1 calc GR . . . .
C227 C 0.6042(4) 0.9021(4) 0.9806(4) 0.0434(19) Uani 1 1 d . . . . .
H227 H 0.595288 0.891250 0.933956 0.052 Uiso 1 1 calc R . . . .
C228 C 0.6261(5) 0.9845(4) 1.0082(4) 0.061(2) Uani 1 1 d . . . . .
H22G H 0.635073 0.996560 1.054008 0.092 Uiso 1 1 calc GR . . . .
H22H H 0.585809 1.006043 0.988322 0.092 Uiso 1 1 calc GR . . . .
H22I H 0.671279 1.002894 0.999696 0.092 Uiso 1 1 calc GR . . . .
C229 C 0.5326(4) 0.8723(5) 0.9908(4) 0.064(3) Uani 1 1 d . . . . .
H22J H 0.518833 0.820375 0.971832 0.096 Uiso 1 1 calc GR . . . .
H22K H 0.493124 0.894651 0.970870 0.096 Uiso 1 1 calc GR . . . .
H22L H 0.539770 0.882544 1.036305 0.096 Uiso 1 1 calc GR . . . .
C230 C 0.8011(4) 0.8035(4) 0.7330(4) 0.048(2) Uani 1 1 d . . . . .
H23A H 0.758978 0.773041 0.696556 0.057 Uiso 1 1 calc R . . . .
H23B H 0.827478 0.772262 0.755840 0.057 Uiso 1 1 calc R . . . .
C231 C 0.8531(5) 0.8487(4) 0.7107(4) 0.059(2) Uani 1 1 d . . . . .
H23C H 0.892170 0.823727 0.701893 0.071 Uiso 1 1 calc R . . . .
H23D H 0.825956 0.861110 0.672154 0.071 Uiso 1 1 calc R . . . .
C232 C 0.8854(4) 0.9140(4) 0.7660(4) 0.053(2) Uani 1 1 d . . . . .
H23E H 0.905483 0.955472 0.753006 0.064 Uiso 1 1 calc R . . . .
H23F H 0.925070 0.905141 0.800019 0.064 Uiso 1 1 calc R . . . .
C233 C 0.8186(4) 0.9255(4) 0.7865(4) 0.0405(18) Uani 1 1 d . . . . .
H23G H 0.834162 0.951795 0.831900 0.049 Uiso 1 1 calc R . . . .
H23H H 0.789379 0.953268 0.761416 0.049 Uiso 1 1 calc R . . . .
C234 C 0.8189(4) 0.9267(4) 0.9740(4) 0.048(2) Uani 1 1 d . . . . .
H23I H 0.781418 0.956966 0.969726 0.058 Uiso 1 1 calc R . . . .
H23J H 0.819515 0.906288 1.010070 0.058 Uiso 1 1 calc R . . . .
C235 C 0.8919(5) 0.9682(6) 0.9832(4) 0.092(4) Uani 1 1 d . . . . .
H23K H 0.919039 0.990405 1.028758 0.110 Uiso 1 1 calc R . . . .
H23L H 0.888088 1.006202 0.960874 0.110 Uiso 1 1 calc R . . . .
C236 C 0.9291(5) 0.9136(8) 0.9553(6) 0.143(7) Uani 1 1 d . . . . .
H23M H 0.958408 0.933856 0.931321 0.172 Uiso 1 1 calc R . . . .
H23N H 0.963071 0.898844 0.989254 0.172 Uiso 1 1 calc R . . . .
C237 C 0.8730(4) 0.8532(4) 0.9139(4) 0.050(2) Uani 1 1 d . . . . .
H23O H 0.879811 0.809752 0.928359 0.060 Uiso 1 1 calc R . . . .
H23P H 0.875565 0.844536 0.870255 0.060 Uiso 1 1 calc R . . . .
Tb31 Tb 0.43146(2) 0.36766(2) 0.71297(2) 0.02664(8) Uani 1 1 d . . . . .
I31 I 0.40333(3) 0.50385(2) 0.78218(2) 0.03977(12) Uani 1 1 d . . . . .
I32 I 0.49748(3) 0.24983(3) 0.65394(3) 0.05143(15) Uani 1 1 d . . . . .
O31 O 0.4708(3) 0.4239(3) 0.6392(2) 0.0452(13) Uani 1 1 d . . . . .
O32 O 0.5641(2) 0.4235(3) 0.7783(2) 0.0377(11) Uani 1 1 d . . . . .
N31 N 0.3053(3) 0.3372(3) 0.6496(2) 0.0279(12) Uani 1 1 d . . . . .
N32 N 0.3811(3) 0.2986(3) 0.7693(3) 0.0333(13) Uani 1 1 d . . . . .
C301 C 0.2501(3) 0.3320(3) 0.6745(3) 0.0329(16) Uani 1 1 d . . . . .
C302 C 0.2586(4) 0.3233(3) 0.7348(3) 0.0341(16) Uani 1 1 d . . . . .
H302 H 0.220285 0.335480 0.751294 0.041 Uiso 1 1 calc R . . . .
C303 C 0.3134(4) 0.2999(4) 0.7753(3) 0.0340(16) Uani 1 1 d . . . . .
C304 C 0.1723(3) 0.3341(4) 0.6383(4) 0.045(2) Uani 1 1 d . . . . .
H30A H 0.158300 0.376692 0.659661 0.068 Uiso 1 1 calc GR . . . .
H30B H 0.138180 0.291062 0.636460 0.068 Uiso 1 1 calc GR . . . .
H30C H 0.169760 0.335880 0.595246 0.068 Uiso 1 1 calc GR . . . .
C305 C 0.2909(4) 0.2741(5) 0.8257(4) 0.052(2) Uani 1 1 d . . . . .
H30D H 0.252845 0.229925 0.806184 0.078 Uiso 1 1 calc GR . . . .
H30E H 0.271021 0.310795 0.848861 0.078 Uiso 1 1 calc GR . . . .
H30F H 0.334217 0.264747 0.855141 0.078 Uiso 1 1 calc GR . . . .
C306 C 0.2869(3) 0.3350(4) 0.5832(3) 0.0348(17) Uani 1 1 d . . . . .
C307 C 0.2746(4) 0.3952(4) 0.5626(3) 0.0445(19) Uani 1 1 d . . . . .
C308 C 0.2626(5) 0.3908(5) 0.4984(4) 0.063(3) Uani 1 1 d . . . . .
H308 H 0.257344 0.432278 0.483881 0.076 Uiso 1 1 calc R . . . .
C309 C 0.2585(5) 0.3272(6) 0.4561(4) 0.071(3) Uani 1 1 d . . . . .
H309 H 0.250554 0.324790 0.412671 0.085 Uiso 1 1 calc R . . . .
C310 C 0.2659(5) 0.2669(5) 0.4770(4) 0.060(2) Uani 1 1 d . . . . .
H310 H 0.260441 0.222700 0.447092 0.071 Uiso 1 1 calc R . . . .
C311 C 0.2810(4) 0.2687(4) 0.5401(3) 0.0399(18) Uani 1 1 d . . . . .
C312 C 0.2732(5) 0.4664(4) 0.6057(4) 0.059(2) Uani 1 1 d . . . . .
H312 H 0.281242 0.460574 0.649323 0.071 Uiso 1 1 calc R . . . .
C313 C 0.1986(5) 0.4883(5) 0.5844(4) 0.077(3) Uani 1 1 d . . . . .
H31A H 0.194260 0.504221 0.546026 0.115 Uiso 1 1 calc GR . . . .
H31B H 0.195559 0.527495 0.618089 0.115 Uiso 1 1 calc GR . . . .
H31C H 0.158246 0.447262 0.575598 0.115 Uiso 1 1 calc GR . . . .
C314 C 0.3343(5) 0.5260(5) 0.6087(5) 0.076(3) Uani 1 1 d . . . . .
H31D H 0.382620 0.515537 0.628006 0.113 Uiso 1 1 calc GR . . . .
H31E H 0.329702 0.571384 0.634376 0.113 Uiso 1 1 calc GR . . . .
H31F H 0.330135 0.529722 0.565863 0.113 Uiso 1 1 calc GR . . . .
C315 C 0.2865(4) 0.2012(4) 0.5612(4) 0.0424(19) Uani 1 1 d . . . . .
H315 H 0.321854 0.215436 0.605312 0.051 Uiso 1 1 calc R . . . .
C316 C 0.3159(5) 0.1466(4) 0.5209(4) 0.056(2) Uani 1 1 d . . . . .
H31G H 0.281232 0.129891 0.477592 0.084 Uiso 1 1 calc GR . . . .
H31H H 0.320890 0.105816 0.538958 0.084 Uiso 1 1 calc GR . . . .
H31I H 0.364413 0.168944 0.520240 0.084 Uiso 1 1 calc GR . . . .
C317 C 0.2114(5) 0.1662(4) 0.5635(5) 0.075(3) Uani 1 1 d . . . . .
H31J H 0.195577 0.199643 0.593515 0.112 Uiso 1 1 calc GR . . . .
H31K H 0.215959 0.122578 0.577295 0.112 Uiso 1 1 calc GR . . . .
H31L H 0.174560 0.154100 0.521341 0.112 Uiso 1 1 calc GR . . . .
C318 C 0.4255(4) 0.2578(4) 0.8052(4) 0.0418(19) Uani 1 1 d . . . . .
C319 C 0.4115(5) 0.1825(5) 0.7821(5) 0.059(3) Uani 1 1 d . . . . .
C320 C 0.4565(6) 0.1468(6) 0.8180(6) 0.078(3) Uani 1 1 d . . . . .
H320 H 0.447510 0.096062 0.804148 0.094 Uiso 1 1 calc R . . . .
C321 C 0.5129(6) 0.1813(7) 0.8722(5) 0.081(4) Uani 1 1 d . . . . .
H321 H 0.543356 0.155011 0.894711 0.097 Uiso 1 1 calc R . . . .
C322 C 0.5254(5) 0.2534(7) 0.8938(5) 0.073(3) Uani 1 1 d . . . . .
H322 H 0.564700 0.276784 0.931904 0.088 Uiso 1 1 calc R . . . .
C323 C 0.4828(4) 0.2948(5) 0.8622(4) 0.053(2) Uani 1 1 d . . . . .
C324 C 0.3481(5) 0.1392(5) 0.7247(5) 0.066(3) Uani 1 1 d . . . . .
H324 H 0.322553 0.173125 0.704100 0.080 Uiso 1 1 calc R . . . .
C325 C 0.3742(6) 0.0903(5) 0.6754(5) 0.083(3) Uani 1 1 d . . . . .
H32A H 0.409657 0.119579 0.662491 0.124 Uiso 1 1 calc GR . . . .
H32B H 0.331281 0.064781 0.638273 0.124 Uiso 1 1 calc GR . . . .
H32C H 0.398010 0.055572 0.694237 0.124 Uiso 1 1 calc GR . . . .
C326 C 0.2912(5) 0.0916(5) 0.7425(5) 0.084(3) Uani 1 1 d . . . . .
H32D H 0.313459 0.054063 0.757818 0.125 Uiso 1 1 calc GR . . . .
H32E H 0.247512 0.069552 0.705116 0.125 Uiso 1 1 calc GR . . . .
H32F H 0.276441 0.120859 0.775808 0.125 Uiso 1 1 calc GR . . . .
C327 C 0.4953(4) 0.3748(5) 0.8903(4) 0.055(2) Uani 1 1 d . . . . .
H327 H 0.488477 0.396924 0.854117 0.067 Uiso 1 1 calc R . . . .
C328 C 0.4421(5) 0.3990(6) 0.9243(5) 0.085(3) Uani 1 1 d . . . . .
H32G H 0.391227 0.383076 0.894981 0.128 Uiso 1 1 calc GR . . . .
H32H H 0.453923 0.451357 0.939764 0.128 Uiso 1 1 calc GR . . . .
H32I H 0.446506 0.378250 0.960141 0.128 Uiso 1 1 calc GR . . . .
C329 C 0.5729(5) 0.4105(7) 0.9368(5) 0.109(4) Uani 1 1 d . . . . .
H32J H 0.577432 0.400166 0.977576 0.163 Uiso 1 1 calc GR . . . .
H32K H 0.580778 0.462447 0.942694 0.163 Uiso 1 1 calc GR . . . .
H32L H 0.610235 0.391858 0.919776 0.163 Uiso 1 1 calc GR . . . .
C330 C 0.5273(5) 0.4891(5) 0.6586(4) 0.069(3) Uani 1 1 d . . . . .
H33A H 0.573598 0.483277 0.687977 0.082 Uiso 1 1 calc R . . . .
H33B H 0.510350 0.529617 0.680880 0.082 Uiso 1 1 calc R . . . .
C331 C 0.5414(8) 0.5037(7) 0.6016(6) 0.137(6) Uani 1 1 d . . . . .
H33C H 0.594370 0.524129 0.609837 0.164 Uiso 1 1 calc R . . . .
H33D H 0.510567 0.535903 0.584595 0.164 Uiso 1 1 calc R . . . .
C332 C 0.5180(9) 0.4287(8) 0.5583(7) 0.154(7) Uani 1 1 d . . . . .
H33E H 0.500388 0.430130 0.513604 0.185 Uiso 1 1 calc R . . . .
H33F H 0.560538 0.404589 0.563987 0.185 Uiso 1 1 calc R . . . .
C333 C 0.4619(5) 0.3919(5) 0.5730(4) 0.066(3) Uani 1 1 d . . . . .
H33G H 0.464632 0.340715 0.566146 0.079 Uiso 1 1 calc R . . . .
H33H H 0.413031 0.395137 0.545739 0.079 Uiso 1 1 calc R . . . .
C334 C 0.6250(4) 0.3854(5) 0.7816(5) 0.091(4) Uani 1 1 d D U . . .
H33K H 0.634468 0.375583 0.740396 0.109 Uiso 0.55(2) 1 calc R . P A 2
H33L H 0.611078 0.338999 0.790278 0.109 Uiso 0.55(2) 1 calc R . P A 2
H33I H 0.620999 0.354352 0.739738 0.109 Uiso 0.45(2) 1 calc R . P A 1
H33J H 0.628831 0.356821 0.812674 0.109 Uiso 0.45(2) 1 calc R . P A 1
C337 C 0.5969(4) 0.4962(4) 0.8171(4) 0.056(2) Uani 1 1 d D U . . .
H33O H 0.593809 0.503457 0.860503 0.067 Uiso 0.55(2) 1 calc R . P A 2
H33P H 0.574808 0.532013 0.797617 0.067 Uiso 0.55(2) 1 calc R . P A 2
H33M H 0.567697 0.510271 0.845626 0.067 Uiso 0.45(2) 1 calc R . P A 1
H33N H 0.593908 0.528764 0.789263 0.067 Uiso 0.45(2) 1 calc R . P A 1
C1 C 0.6778(7) 0.5059(9) 0.8569(9) 0.048(5) Uani 0.45(2) 1 d D U P A 1
H1A H 0.707062 0.555031 0.866821 0.057 Uiso 0.45(2) 1 calc R . P A 1
H1B H 0.683685 0.489891 0.895903 0.057 Uiso 0.45(2) 1 calc R . P A 1
C2 C 0.6919(10) 0.4536(10) 0.8050(11) 0.079(9) Uani 0.45(2) 1 d D U P A 1
H2A H 0.739876 0.439705 0.820969 0.095 Uiso 0.45(2) 1 calc R . P A 1
H2B H 0.693205 0.474922 0.769728 0.095 Uiso 0.45(2) 1 calc R . P A 1
C335 C 0.6956(8) 0.4303(8) 0.8340(8) 0.064(5) Uani 0.55(2) 1 d D U P A 2
H33Q H 0.694587 0.430971 0.877261 0.077 Uiso 0.55(2) 1 calc R . P A 2
H33R H 0.741808 0.417482 0.828017 0.077 Uiso 0.55(2) 1 calc R . P A 2
C336 C 0.6799(7) 0.4968(10) 0.8154(10) 0.058(5) Uani 0.55(2) 1 d D U P A 2
H33S H 0.682856 0.494738 0.772505 0.070 Uiso 0.55(2) 1 calc R . P A 2
H33T H 0.714850 0.540041 0.845942 0.070 Uiso 0.55(2) 1 calc R . P A 2
Tb1 Tb 0.06661(16) 0.62438(18) 0.81179(16) 0.0146(5) Uani 0.239(4) 1 d . . P B
1
Tb41 Tb 0.06508(6) 0.63203(6) 0.79153(7) 0.0280(2) Uani 0.761(4) 1 d . . P B 2
I41 I 0.08793(3) 0.49278(3) 0.72457(3) 0.04961(14) Uani 1 1 d . . . . .
I42B I 0.02103(17) 0.74328(14) 0.8903(2) 0.0369(10) Uani 0.239(4) 1 d . . P B 1
I42A I 0.00092(5) 0.75206(4) 0.85015(10) 0.0558(5) Uani 0.761(4) 1 d . . P B 2
O401 O -0.0665(3) 0.5856(3) 0.7296(3) 0.0552(15) Uani 1 1 d . U . . .
O402 O 0.0209(3) 0.5711(4) 0.8668(3) 0.074(2) Uani 1 1 d . . . . .
N401 N 0.1174(3) 0.6951(3) 0.7387(3) 0.0487(17) Uani 1 1 d . . . . .
N402 N 0.1913(3) 0.6574(3) 0.8590(3) 0.0401(15) Uani 1 1 d . . . . .
C401 C 0.1855(4) 0.6910(4) 0.7327(4) 0.048(2) Uani 1 1 d . . . . .
C402 C 0.2400(4) 0.6687(4) 0.7744(4) 0.044(2) Uani 1 1 d . . . . .
H402 H 0.279306 0.656937 0.759099 0.053 Uiso 1 1 calc R . . . .
C403 C 0.2463(4) 0.6607(4) 0.8341(4) 0.047(2) Uani 1 1 d . . . . .
C404 C 0.2074(4) 0.7131(5) 0.6808(4) 0.068(3) Uani 1 1 d . . . . .
H40A H 0.165211 0.725972 0.653020 0.103 Uiso 1 1 calc GR . . . .
H40B H 0.222354 0.673417 0.656211 0.103 Uiso 1 1 calc GR . . . .
H40C H 0.248960 0.754579 0.699019 0.103 Uiso 1 1 calc GR . . . .
C405 C 0.3244(4) 0.6586(4) 0.8723(4) 0.055(2) Uani 1 1 d . . . . .
H40D H 0.326522 0.660703 0.916090 0.083 Uiso 1 1 calc GR . . . .
H40E H 0.359612 0.699584 0.871980 0.083 Uiso 1 1 calc GR . . . .
H40F H 0.337467 0.614042 0.853585 0.083 Uiso 1 1 calc GR . . . .
C406 C 0.0736(4) 0.7343(6) 0.7008(4) 0.059(2) Uani 1 1 d . . . . .
C407 C 0.0840(6) 0.8085(6) 0.7245(5) 0.081(3) Uani 1 1 d . . . . .
C408 C 0.0381(7) 0.8441(8) 0.6876(6) 0.108(5) Uani 1 1 d . . . . .
H408 H 0.043786 0.894514 0.702410 0.129 Uiso 1 1 calc R . . . .
C409 C -0.0141(8) 0.8083(10) 0.6313(7) 0.118(6) Uani 1 1 d . . . . .
H409 H -0.044677 0.833939 0.607973 0.141 Uiso 1 1 calc R . . . .
C410 C -0.0232(6) 0.7372(9) 0.6080(6) 0.100(5) Uani 1 1 d . . . . .
H410 H -0.060280 0.713456 0.568592 0.120 Uiso 1 1 calc R . . . .
C411 C 0.0216(5) 0.6966(7) 0.6410(4) 0.072(3) Uani 1 1 d . . . . .
C412 C 0.1447(8) 0.8532(6) 0.7832(6) 0.107(5) Uani 1 1 d . . . . .
H412 H 0.166393 0.820140 0.807388 0.129 Uiso 1 1 calc R . . . .
C413 C 0.1164(7) 0.9068(5) 0.8271(5) 0.110(4) Uani 1 1 d . . . . .
H41A H 0.102556 0.944664 0.807231 0.166 Uiso 1 1 calc GR . . . .
H41B H 0.155726 0.928107 0.867770 0.166 Uiso 1 1 calc GR . . . .
H41C H 0.073047 0.881657 0.834176 0.166 Uiso 1 1 calc GR . . . .
C414 C 0.2065(7) 0.8959(8) 0.7686(7) 0.154(7) Uani 1 1 d . . . . .
H41D H 0.223300 0.864026 0.738300 0.230 Uiso 1 1 calc GR . . . .
H41E H 0.248039 0.917839 0.807736 0.230 Uiso 1 1 calc GR . . . .
H41F H 0.188287 0.933461 0.750387 0.230 Uiso 1 1 calc GR . . . .
C415 C 0.0150(7) 0.6187(7) 0.6121(5) 0.099(4) Uani 1 1 d . U . . .
H415 H 0.035375 0.596806 0.647117 0.118 Uiso 1 1 calc R . . . .
C416 C 0.0542(6) 0.6023(6) 0.5659(6) 0.111(4) Uani 1 1 d . U . . .
H41G H 0.044876 0.632823 0.537006 0.167 Uiso 1 1 calc GR . . . .
H41H H 0.036504 0.551922 0.541655 0.167 Uiso 1 1 calc GR . . . .
H41I H 0.107581 0.611267 0.588070 0.167 Uiso 1 1 calc GR . . . .
C417 C -0.0630(8) 0.5787(9) 0.5768(7) 0.206(8) Uani 1 1 d . U . . .
H41J H -0.097352 0.603887 0.593021 0.308 Uiso 1 1 calc GR . . . .
H41K H -0.068978 0.530324 0.582568 0.308 Uiso 1 1 calc GR . . . .
H41L H -0.073669 0.575509 0.531628 0.308 Uiso 1 1 calc GR . . . .
C418 C 0.2101(4) 0.6614(4) 0.9260(4) 0.046(2) Uani 1 1 d . . . . .
C419 C 0.2229(4) 0.7282(4) 0.9687(4) 0.046(2) Uani 1 1 d . . . . .
C420 C 0.2392(5) 0.7310(5) 1.0321(5) 0.067(3) Uani 1 1 d . . . . .
H420 H 0.248109 0.776136 1.061933 0.080 Uiso 1 1 calc R . . . .
C421 C 0.2430(5) 0.6706(6) 1.0537(5) 0.072(3) Uani 1 1 d . . . . .
H421 H 0.254052 0.673775 1.097581 0.086 Uiso 1 1 calc R . . . .
C422 C 0.2304(5) 0.6061(6) 1.0102(6) 0.083(3) Uani 1 1 d . . . . .
H422 H 0.232389 0.564271 1.024629 0.100 Uiso 1 1 calc R . . . .
C423 C 0.2149(5) 0.5993(5) 0.9465(5) 0.070(3) Uani 1 1 d . . . . .
C424 C 0.2217(5) 0.7959(4) 0.9470(4) 0.064(3) Uani 1 1 d . . . . .
H424 H 0.187548 0.782245 0.902414 0.077 Uiso 1 1 calc R . . . .
C425 C 0.1929(5) 0.8527(4) 0.9861(4) 0.066(3) Uani 1 1 d . . . . .
H42A H 0.145279 0.830923 0.989003 0.099 Uiso 1 1 calc GR . . . .
H42B H 0.186117 0.891443 0.965696 0.099 Uiso 1 1 calc GR . . . .
H42C H 0.228761 0.871984 1.028770 0.099 Uiso 1 1 calc GR . . . .
C426 C 0.2971(7) 0.8290(5) 0.9468(6) 0.114(5) Uani 1 1 d . . . . .
H42D H 0.333760 0.835139 0.988153 0.171 Uiso 1 1 calc GR . . . .
H42E H 0.295897 0.875692 0.938067 0.171 Uiso 1 1 calc GR . . . .
H42F H 0.310763 0.797550 0.913869 0.171 Uiso 1 1 calc GR . . . .
C427 C 0.2105(8) 0.5269(5) 0.8999(6) 0.135(7) Uani 1 1 d . . . . .
H427 H 0.197263 0.532964 0.856061 0.161 Uiso 1 1 calc R . . . .
C428 C 0.1520(7) 0.4697(6) 0.9018(8) 0.166(8) Uani 1 1 d . . . . .
H42G H 0.156437 0.471475 0.945903 0.248 Uiso 1 1 calc GR . . . .
H42H H 0.158046 0.422747 0.880289 0.248 Uiso 1 1 calc GR . . . .
H42I H 0.102941 0.477210 0.880320 0.248 Uiso 1 1 calc GR . . . .
C429 C 0.2790(8) 0.5018(5) 0.9126(6) 0.129(6) Uani 1 1 d . . . . .
H42J H 0.320619 0.541901 0.922427 0.193 Uiso 1 1 calc GR . . . .
H42K H 0.277851 0.464972 0.875348 0.193 Uiso 1 1 calc GR . . . .
H42L H 0.284974 0.481375 0.948821 0.193 Uiso 1 1 calc GR . . . .
C430 C -0.1195(5) 0.6327(6) 0.7182(5) 0.086(3) Uani 1 1 d . U . . .
H43A H -0.102453 0.669435 0.698690 0.103 Uiso 1 1 calc R . . . .
H43B H -0.128120 0.656533 0.757716 0.103 Uiso 1 1 calc R . . . .
C431 C -0.1901(6) 0.5778(7) 0.6713(5) 0.098(3) Uani 1 1 d . U . . .
H43C H -0.235403 0.593020 0.677221 0.117 Uiso 1 1 calc R . . . .
H43D H -0.191750 0.574183 0.626997 0.117 Uiso 1 1 calc R . . . .
C432 C -0.1858(6) 0.5147(7) 0.6843(7) 0.122(4) Uani 1 1 d . U . . .
H43E H -0.219454 0.475030 0.648499 0.147 Uiso 1 1 calc R . . . .
H43F H -0.199503 0.513490 0.722763 0.147 Uiso 1 1 calc R . . . .
C433 C -0.1043(5) 0.5080(6) 0.6947(6) 0.109(4) Uani 1 1 d . U . . .
H43G H -0.089978 0.475099 0.721079 0.131 Uiso 1 1 calc R . . . .
H43H H -0.094141 0.492348 0.654212 0.131 Uiso 1 1 calc R . . . .
C434 C -0.0336(6) 0.5075(8) 0.8472(6) 0.136(6) Uani 1 1 d . . . . .
H43I H -0.011315 0.465981 0.835172 0.163 Uiso 1 1 calc R . . . .
H43J H -0.073807 0.508383 0.809403 0.163 Uiso 1 1 calc R . . . .
C435 C -0.0655(10) 0.4992(12) 0.8991(7) 0.194(10) Uani 1 1 d . . . . .
H43K H -0.048504 0.461359 0.918504 0.233 Uiso 1 1 calc R . . . .
H43L H -0.120313 0.490401 0.884746 0.233 Uiso 1 1 calc R . . . .
C436 C -0.0298(10) 0.5742(13) 0.9424(10) 0.214(11) Uani 1 1 d . . . . .
H43M H -0.067283 0.604336 0.936895 0.257 Uiso 1 1 calc R . . . .
H43N H -0.016401 0.571339 0.986765 0.257 Uiso 1 1 calc R . . . .
C437 C 0.0326(7) 0.6084(7) 0.9334(5) 0.108(4) Uani 1 1 d . . . . .
H43O H 0.078674 0.601268 0.962064 0.130 Uiso 1 1 calc R . . . .
H43P H 0.034286 0.660257 0.939410 0.130 Uiso 1 1 calc R . . . .
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'
I I -0.4742 1.8119 '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'
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
I12 Tb11 I11 164.816(18) . . ?
O11 Tb11 I11 82.99(10) . . ?
O11 Tb11 I12 84.82(10) . . ?
O12 Tb11 I11 102.10(11) . . ?
O12 Tb11 I12 83.86(11) . . ?
O12 Tb11 O11 76.99(14) . . ?
N11 Tb11 I11 92.69(12) . . ?
N11 Tb11 I12 84.90(12) . . ?
N11 Tb11 O11 117.34(16) . . ?
N11 Tb11 O12 160.85(16) . . ?
N11 Tb11 N12 81.58(17) . . ?
N12 Tb11 I11 87.93(12) . . ?
N12 Tb11 I12 106.48(12) . . ?
N12 Tb11 O11 159.25(15) . . ?
N12 Tb11 O12 86.80(16) . . ?
C130 O11 Tb11 127.6(4) . . ?
C133 O11 Tb11 124.9(3) . . ?
C133 O11 C130 107.1(4) . . ?
C134 O12 Tb11 127.9(4) . . ?
C137 O12 Tb11 126.2(4) . . ?
C137 O12 C134 105.2(5) . . ?
C101 N11 Tb11 117.0(4) . . ?
C101 N11 C106 114.9(5) . . ?
C106 N11 Tb11 127.4(4) . . ?
C103 N12 Tb11 119.4(4) . . ?
C103 N12 C118 117.9(5) . . ?
C118 N12 Tb11 122.3(4) . . ?
N11 C101 C102 124.7(6) . . ?
N11 C101 C104 119.2(6) . . ?
C102 C101 C104 116.1(6) . . ?
C103 C102 C101 132.4(6) . . ?
N12 C103 C102 123.9(6) . . ?
N12 C103 C105 121.3(6) . . ?
C102 C103 C105 114.8(6) . . ?
C107 C106 N11 121.6(5) . . ?
C107 C106 C111 120.3(6) . . ?
C111 C106 N11 118.1(6) . . ?
C106 C107 C112 123.2(6) . . ?
C108 C107 C106 117.6(6) . . ?
C108 C107 C112 119.2(7) . . ?
C109 C108 C107 122.7(7) . . ?
C108 C109 C110 119.1(7) . . ?
C109 C110 C111 121.5(7) . . ?
C106 C111 C115 121.9(6) . . ?
C110 C111 C106 118.7(7) . . ?
C110 C111 C115 119.3(6) . . ?
C107 C112 C113 112.3(6) . . ?
C107 C112 C114 110.5(6) . . ?
C113 C112 C114 110.2(6) . . ?
C111 C115 C116 112.5(7) . . ?
C111 C115 C117 112.5(6) . . ?
C116 C115 C117 109.9(6) . . ?
C119 C118 N12 118.9(6) . . ?
C119 C118 C123 122.3(7) . . ?
C123 C118 N12 118.7(7) . . ?
C118 C119 C120 117.2(8) . . ?
C118 C119 C124 122.1(6) . . ?
C120 C119 C124 120.7(8) . . ?
C121 C120 C119 122.6(10) . . ?
C120 C121 C122 119.2(9) . . ?
C121 C122 C123 122.9(9) . . ?
C118 C123 C127 124.5(7) . . ?
C122 C123 C118 115.7(9) . . ?
C122 C123 C127 119.7(8) . . ?
C119 C124 C125 111.6(7) . . ?
C119 C124 C126 112.6(7) . . ?
C125 C124 C126 109.4(6) . . ?
C123 C127 C128 110.7(7) . . ?
C123 C127 C129 115.6(9) . . ?
C129 C127 C128 107.0(7) . . ?
O11 C130 C131 106.0(6) . . ?
C130 C131 C132 103.4(6) . . ?
C133 C132 C131 101.0(6) . . ?
O11 C133 C132 106.2(5) . . ?
O12 C134 C135 104.5(6) . . ?
C134 C135 C136 104.0(8) . . ?
C137 C136 C135 107.2(7) . . ?
O12 C137 C136 105.1(7) . . ?
I22 Tb21 I21 164.255(18) . . ?
O21 Tb21 I21 83.06(10) . . ?
O21 Tb21 I22 84.77(10) . . ?
O22 Tb21 I21 102.37(11) . . ?
O22 Tb21 I22 84.45(11) . . ?
O22 Tb21 O21 76.74(15) . . ?
N21 Tb21 I21 91.45(12) . . ?
N21 Tb21 I22 85.38(13) . . ?
N21 Tb21 O21 117.65(16) . . ?
N21 Tb21 O22 161.48(16) . . ?
N21 Tb21 N22 80.77(17) . . ?
N22 Tb21 I21 87.37(12) . . ?
N22 Tb21 I22 107.26(12) . . ?
N22 Tb21 O21 159.32(15) . . ?
N22 Tb21 O22 87.53(16) . . ?
C230 O21 Tb21 127.1(4) . . ?
C233 O21 Tb21 125.0(3) . . ?
C233 O21 C230 107.4(5) . . ?
C234 O22 Tb21 128.0(4) . . ?
C237 O22 Tb21 125.7(4) . . ?
C237 O22 C234 105.7(5) . . ?
C201 N21 Tb21 118.0(4) . . ?
C201 N21 C206 115.4(5) . . ?
C206 N21 Tb21 125.9(4) . . ?
C203 N22 Tb21 119.9(4) . . ?
C203 N22 C218 119.1(5) . . ?
C218 N22 Tb21 120.5(4) . . ?
N21 C201 C202 124.9(6) . . ?
N21 C201 C204 119.4(6) . . ?
C202 C201 C204 115.7(6) . . ?
C201 C202 C203 130.9(6) . . ?
N22 C203 C202 124.9(6) . . ?
N22 C203 C205 120.8(6) . . ?
C202 C203 C205 114.3(6) . . ?
C207 C206 N21 122.8(6) . . ?
C207 C206 C211 120.9(6) . . ?
C211 C206 N21 116.2(6) . . ?
C206 C207 C208 118.4(7) . . ?
C206 C207 C212 122.6(7) . . ?
C208 C207 C212 119.0(7) . . ?
C209 C208 C207 121.3(8) . . ?
C208 C209 C210 120.2(8) . . ?
C209 C210 C211 122.6(7) . . ?
C206 C211 C215 122.7(6) . . ?
C210 C211 C206 116.5(7) . . ?
C210 C211 C215 120.8(6) . . ?
C207 C212 C213 112.8(7) . . ?
C207 C212 C214 110.0(7) . . ?
C214 C212 C213 110.1(7) . . ?
C211 C215 C216 112.6(7) . . ?
C211 C215 C217 112.2(6) . . ?
C216 C215 C217 109.5(6) . . ?
C219 C218 N22 120.6(7) . . ?
C219 C218 C223 120.9(7) . . ?
C223 C218 N22 118.5(6) . . ?
C218 C219 C224 123.1(7) . . ?
C220 C219 C218 117.8(9) . . ?
C220 C219 C224 118.9(8) . . ?
C221 C220 C219 121.8(9) . . ?
C222 C221 C220 119.1(9) . . ?
C221 C222 C223 122.2(9) . . ?
C218 C223 C227 121.3(6) . . ?
C222 C223 C218 118.1(7) . . ?
C222 C223 C227 120.6(8) . . ?
C219 C224 C225 113.7(8) . . ?
C219 C224 C226 110.3(8) . . ?
C225 C224 C226 107.8(7) . . ?
C223 C227 C228 112.6(7) . . ?
C229 C227 C223 109.8(6) . . ?
C229 C227 C228 110.7(6) . . ?
O21 C230 C231 106.2(6) . . ?
C232 C231 C230 102.6(6) . . ?
C231 C232 C233 101.8(6) . . ?
O21 C233 C232 105.8(6) . . ?
C235 C234 O22 105.1(6) . . ?
C234 C235 C236 103.1(8) . . ?
C237 C236 C235 108.2(8) . . ?
C236 C237 O22 106.9(7) . . ?
I31 Tb31 I32 166.338(18) . . ?
O31 Tb31 I31 92.41(11) . . ?
O31 Tb31 I32 81.53(11) . . ?
O31 Tb31 O32 80.15(16) . . ?
O32 Tb31 I31 83.01(10) . . ?
O32 Tb31 I32 83.89(10) . . ?
N31 Tb31 I31 88.68(12) . . ?
N31 Tb31 I32 103.82(12) . . ?
N31 Tb31 O31 93.27(18) . . ?
N31 Tb31 O32 169.13(16) . . ?
N32 Tb31 I31 93.80(13) . . ?
N32 Tb31 I32 93.84(13) . . ?
N32 Tb31 O31 170.59(18) . . ?
N32 Tb31 O32 107.62(17) . . ?
N32 Tb31 N31 79.83(18) . . ?
C330 O31 Tb31 123.8(4) . . ?
C330 O31 C333 105.7(6) . . ?
C333 O31 Tb31 128.1(5) . . ?
C334 O32 Tb31 123.8(4) . . ?
C337 O32 Tb31 129.8(4) . . ?
C337 O32 C334 106.4(5) . . ?
C301 N31 Tb31 122.2(4) . . ?
C301 N31 C306 118.1(5) . . ?
C306 N31 Tb31 119.0(4) . . ?
C303 N32 Tb31 122.6(4) . . ?
C303 N32 C318 116.5(5) . . ?
C318 N32 Tb31 120.7(4) . . ?
N31 C301 C302 123.9(6) . . ?
N31 C301 C304 121.9(6) . . ?
C302 C301 C304 114.2(6) . . ?
C301 C302 C303 131.5(6) . . ?
N32 C303 C302 123.2(6) . . ?
N32 C303 C305 121.8(6) . . ?
C302 C303 C305 114.9(6) . . ?
C307 C306 N31 121.4(6) . . ?
C307 C306 C311 121.3(7) . . ?
C311 C306 N31 117.4(6) . . ?
C306 C307 C308 118.3(7) . . ?
C306 C307 C312 124.0(7) . . ?
C308 C307 C312 117.7(7) . . ?
C309 C308 C307 120.9(8) . . ?
C308 C309 C310 119.6(8) . . ?
C309 C310 C311 122.1(8) . . ?
C306 C311 C315 121.6(7) . . ?
C310 C311 C306 117.6(7) . . ?
C310 C311 C315 120.7(7) . . ?
C307 C312 C313 112.0(7) . . ?
C314 C312 C307 111.7(8) . . ?
C314 C312 C313 108.9(7) . . ?
C311 C315 C316 114.2(7) . . ?
C311 C315 C317 110.6(6) . . ?
C316 C315 C317 109.8(6) . . ?
C319 C318 N32 119.6(7) . . ?
C319 C318 C323 121.3(7) . . ?
C323 C318 N32 119.1(7) . . ?
C318 C319 C324 124.3(7) . . ?
C320 C319 C318 116.8(10) . . ?
C320 C319 C324 118.8(9) . . ?
C321 C320 C319 122.9(11) . . ?
C322 C321 C320 119.6(9) . . ?
C321 C322 C323 122.6(11) . . ?
C318 C323 C327 122.2(7) . . ?
C322 C323 C318 116.8(9) . . ?
C322 C323 C327 120.9(9) . . ?
C319 C324 C325 112.6(8) . . ?
C319 C324 C326 111.6(8) . . ?
C326 C324 C325 107.9(7) . . ?
C323 C327 C329 115.3(8) . . ?
C328 C327 C323 115.7(7) . . ?
C328 C327 C329 105.5(8) . . ?
O31 C330 C331 108.7(8) . . ?
C330 C331 C332 99.5(9) . . ?
C333 C332 C331 108.3(11) . . ?
C332 C333 O31 107.7(9) . . ?
O32 C334 C2 98.1(10) . . ?
O32 C334 C335 110.4(9) . . ?
O32 C337 C1 113.2(8) . . ?
O32 C337 C336 97.5(9) . . ?
C2 C1 C337 91.3(13) . . ?
C1 C2 C334 106.3(13) . . ?
C336 C335 C334 90.5(11) . . ?
C335 C336 C337 102.9(11) . . ?
I42B Tb1 I41 171.26(12) . . ?
O401 Tb1 I41 81.29(15) . . ?
O401 Tb1 I42B 90.76(17) . . ?
O401 Tb1 N401 91.8(2) . . ?
O402 Tb1 I41 97.2(2) . . ?
O402 Tb1 I42B 78.4(2) . . ?
O402 Tb1 O401 85.4(2) . . ?
O402 Tb1 N401 176.5(3) . . ?
O402 Tb1 N402 108.6(3) . . ?
N401 Tb1 I41 84.31(15) . . ?
N401 Tb1 I42B 99.65(16) . . ?
N402 Tb1 I41 89.48(17) . . ?
N402 Tb1 I42B 99.07(18) . . ?
N402 Tb1 O401 164.2(2) . . ?
N402 Tb1 N401 74.5(2) . . ?
I41 Tb41 I42A 165.05(5) . . ?
O401 Tb41 I41 85.29(14) . . ?
O401 Tb41 I42A 80.79(14) . . ?
O401 Tb41 O402 79.64(19) . . ?
O402 Tb41 I41 89.48(15) . . ?
O402 Tb41 I42A 82.71(14) . . ?
N401 Tb41 I41 94.49(15) . . ?
N401 Tb41 I42A 95.02(15) . . ?
N401 Tb41 O401 108.2(2) . . ?
N401 Tb41 O402 171.4(2) . . ?
N401 Tb41 N402 81.2(2) . . ?
N402 Tb41 I41 88.80(13) . . ?
N402 Tb41 I42A 104.04(14) . . ?
N402 Tb41 O401 169.16(19) . . ?
N402 Tb41 O402 91.2(2) . . ?
C430 O401 Tb1 125.4(6) . . ?
C430 O401 Tb41 122.5(5) . . ?
C430 O401 C433 110.3(7) . . ?
C433 O401 Tb1 123.6(5) . . ?
C433 O401 Tb41 127.1(5) . . ?
C434 O402 Tb1 129.0(6) . . ?
C434 O402 Tb41 124.4(6) . . ?
C434 O402 C437 110.4(8) . . ?
C437 O402 Tb1 119.3(7) . . ?
C437 O402 Tb41 122.9(7) . . ?
C401 N401 Tb1 119.7(5) . . ?
C401 N401 Tb41 123.2(6) . . ?
C401 N401 C406 117.0(7) . . ?
C406 N401 Tb1 123.1(4) . . ?
C406 N401 Tb41 119.2(4) . . ?
C403 N402 Tb1 130.7(6) . . ?
C403 N402 Tb41 120.0(5) . . ?
C403 N402 C418 117.8(6) . . ?
C418 N402 Tb1 110.2(4) . . ?
C418 N402 Tb41 121.8(4) . . ?
N401 C401 C402 123.8(8) . . ?
N401 C401 C404 120.9(7) . . ?
C402 C401 C404 115.2(6) . . ?
C403 C402 C401 130.8(7) . . ?
N402 C403 C402 125.1(7) . . ?
N402 C403 C405 120.9(8) . . ?
C402 C403 C405 114.0(7) . . ?
C407 C406 N401 118.9(8) . . ?
C407 C406 C411 121.7(10) . . ?
C411 C406 N401 119.3(9) . . ?
C406 C407 C408 117.2(11) . . ?
C406 C407 C412 124.6(9) . . ?
C408 C407 C412 118.0(11) . . ?
C409 C408 C407 121.7(13) . . ?
C410 C409 C408 121.1(13) . . ?
C409 C410 C411 121.5(13) . . ?
C406 C411 C410 116.7(11) . . ?
C406 C411 C415 122.5(10) . . ?
C410 C411 C415 120.7(11) . . ?
C407 C412 C413 112.9(10) . . ?
C407 C412 C414 112.7(12) . . ?
C414 C412 C413 107.3(10) . . ?
C411 C415 C417 114.0(12) . . ?
C416 C415 C411 115.5(9) . . ?
C416 C415 C417 103.7(10) . . ?
C419 C418 N402 118.2(7) . . ?
C419 C418 C423 121.4(8) . . ?
C423 C418 N402 120.5(7) . . ?
C418 C419 C424 121.6(8) . . ?
C420 C419 C418 117.6(8) . . ?
C420 C419 C424 120.8(7) . . ?
C419 C420 C421 122.3(8) . . ?
C422 C421 C420 118.1(10) . . ?
C421 C422 C423 122.8(10) . . ?
C418 C423 C427 121.0(9) . . ?
C422 C423 C418 117.7(9) . . ?
C422 C423 C427 121.0(9) . . ?
C419 C424 C425 113.9(7) . . ?
C426 C424 C419 111.6(8) . . ?
C426 C424 C425 108.8(7) . . ?
C428 C427 C423 111.0(14) . . ?
C429 C427 C423 113.5(9) . . ?
C429 C427 C428 107.3(9) . . ?
O401 C430 C431 101.2(8) . . ?
C432 C431 C430 106.6(10) . . ?
C431 C432 C433 105.9(11) . . ?
O401 C433 C432 99.0(9) . . ?
O402 C434 C435 111.1(12) . . ?
C434 C435 C436 96.1(13) . . ?
C437 C436 C435 116.3(17) . . ?
C436 C437 O402 100.7(13) . . ?
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
Tb11 I11 3.0240(6) . ?
Tb11 I12 3.0167(5) . ?
Tb11 O11 2.473(4) . ?
Tb11 O12 2.418(4) . ?
Tb11 N11 2.318(5) . ?
Tb11 N12 2.390(5) . ?
O11 C130 1.480(7) . ?
O11 C133 1.473(8) . ?
O12 C134 1.464(8) . ?
O12 C137 1.460(8) . ?
N11 C101 1.349(8) . ?
N11 C106 1.448(7) . ?
N12 C103 1.338(7) . ?
N12 C118 1.450(8) . ?
C101 C102 1.389(9) . ?
C101 C104 1.516(9) . ?
C102 C103 1.389(9) . ?
C103 C105 1.507(9) . ?
C106 C107 1.400(9) . ?
C106 C111 1.407(8) . ?
C107 C108 1.394(9) . ?
C107 C112 1.500(9) . ?
C108 C109 1.359(10) . ?
C109 C110 1.370(10) . ?
C110 C111 1.386(9) . ?
C111 C115 1.523(10) . ?
C112 C113 1.525(10) . ?
C112 C114 1.536(10) . ?
C115 C116 1.523(10) . ?
C115 C117 1.534(10) . ?
C118 C119 1.396(10) . ?
C118 C123 1.433(9) . ?
C119 C120 1.408(11) . ?
C119 C124 1.510(10) . ?
C120 C121 1.359(13) . ?
C121 C122 1.381(14) . ?
C122 C123 1.406(12) . ?
C123 C127 1.512(12) . ?
C124 C125 1.521(11) . ?
C124 C126 1.530(10) . ?
C127 C128 1.533(13) . ?
C127 C129 1.514(11) . ?
C130 C131 1.497(9) . ?
C131 C132 1.521(10) . ?
C132 C133 1.504(9) . ?
C134 C135 1.474(10) . ?
C135 C136 1.501(13) . ?
C136 C137 1.488(11) . ?
Tb21 I21 3.0244(6) . ?
Tb21 I22 3.0150(5) . ?
Tb21 O21 2.470(4) . ?
Tb21 O22 2.416(4) . ?
Tb21 N21 2.316(5) . ?
Tb21 N22 2.390(5) . ?
O21 C230 1.467(8) . ?
O21 C233 1.465(8) . ?
O22 C234 1.462(8) . ?
O22 C237 1.442(7) . ?
N21 C201 1.341(8) . ?
N21 C206 1.456(8) . ?
N22 C203 1.325(8) . ?
N22 C218 1.440(8) . ?
C201 C202 1.387(9) . ?
C201 C204 1.522(9) . ?
C202 C203 1.393(9) . ?
C203 C205 1.515(9) . ?
C206 C207 1.397(9) . ?
C206 C211 1.439(9) . ?
C207 C208 1.400(10) . ?
C207 C212 1.508(10) . ?
C208 C209 1.360(11) . ?
C209 C210 1.374(11) . ?
C210 C211 1.386(9) . ?
C211 C215 1.491(10) . ?
C212 C213 1.536(11) . ?
C212 C214 1.533(11) . ?
C215 C216 1.528(10) . ?
C215 C217 1.535(10) . ?
C218 C219 1.406(10) . ?
C218 C223 1.416(10) . ?
C219 C220 1.403(12) . ?
C219 C224 1.506(12) . ?
C220 C221 1.399(14) . ?
C221 C222 1.360(13) . ?
C222 C223 1.403(10) . ?
C223 C227 1.521(10) . ?
C224 C225 1.546(11) . ?
C224 C226 1.554(11) . ?
C227 C228 1.548(10) . ?
C227 C229 1.517(10) . ?
C230 C231 1.510(10) . ?
C231 C232 1.501(11) . ?
C232 C233 1.511(9) . ?
C234 C235 1.457(10) . ?
C235 C236 1.489(14) . ?
C236 C237 1.432(12) . ?
Tb31 I31 2.9847(6) . ?
Tb31 I32 3.0194(6) . ?
Tb31 O31 2.433(5) . ?
Tb31 O32 2.514(4) . ?
Tb31 N31 2.365(5) . ?
Tb31 N32 2.349(5) . ?
O31 C330 1.453(9) . ?
O31 C333 1.456(9) . ?
O32 C334 1.464(8) . ?
O32 C337 1.450(8) . ?
N31 C301 1.338(8) . ?
N31 C306 1.447(8) . ?
N32 C303 1.347(8) . ?
N32 C318 1.457(8) . ?
C301 C302 1.391(9) . ?
C301 C304 1.503(9) . ?
C302 C303 1.397(9) . ?
C303 C305 1.497(9) . ?
C306 C307 1.388(10) . ?
C306 C311 1.415(9) . ?
C307 C308 1.401(10) . ?
C307 C312 1.526(10) . ?
C308 C309 1.376(11) . ?
C309 C310 1.377(12) . ?
C310 C311 1.379(10) . ?
C311 C315 1.510(10) . ?
C312 C313 1.530(11) . ?
C312 C314 1.515(12) . ?
C315 C316 1.526(9) . ?
C315 C317 1.530(10) . ?
C318 C319 1.413(11) . ?
C318 C323 1.415(11) . ?
C319 C320 1.390(11) . ?
C319 C324 1.504(13) . ?
C320 C321 1.360(15) . ?
C321 C322 1.351(15) . ?
C322 C323 1.399(11) . ?
C323 C327 1.515(12) . ?
C324 C325 1.550(11) . ?
C324 C326 1.539(12) . ?
C327 C328 1.509(11) . ?
C327 C329 1.533(12) . ?
C330 C331 1.481(12) . ?
C331 C332 1.506(17) . ?
C332 C333 1.376(14) . ?
C334 C2 1.599(15) . ?
C334 C335 1.535(13) . ?
C337 C1 1.529(13) . ?
C337 C336 1.603(13) . ?
C1 C2 1.498(18) . ?
C335 C336 1.499(16) . ?
Tb1 I41 3.042(3) . ?
Tb1 I42B 2.997(4) . ?
Tb1 O401 2.610(6) . ?
Tb1 O402 2.092(7) . ?
Tb1 N401 2.687(8) . ?
Tb1 N402 2.270(6) . ?
Tb41 I41 2.9705(13) . ?
Tb41 I42A 3.0242(14) . ?
Tb41 O401 2.457(5) . ?
Tb41 O402 2.557(7) . ?
Tb41 N401 2.234(7) . ?
Tb41 N402 2.399(6) . ?
O401 C430 1.470(10) . ?
O401 C433 1.523(12) . ?
O402 C434 1.410(13) . ?
O402 C437 1.474(11) . ?
N401 C401 1.362(8) . ?
N401 C406 1.450(10) . ?
N402 C403 1.331(9) . ?
N402 C418 1.454(10) . ?
C401 C402 1.394(11) . ?
C401 C404 1.491(11) . ?
C402 C403 1.381(11) . ?
C403 C405 1.523(9) . ?
C406 C407 1.400(13) . ?
C406 C411 1.416(12) . ?
C407 C408 1.411(13) . ?
C407 C412 1.503(15) . ?
C408 C409 1.358(17) . ?
C409 C410 1.346(18) . ?
C410 C411 1.424(15) . ?
C411 C415 1.495(15) . ?
C412 C413 1.548(13) . ?
C412 C414 1.515(18) . ?
C415 C416 1.464(14) . ?
C415 C417 1.497(15) . ?
C418 C419 1.393(10) . ?
C418 C423 1.400(11) . ?
C419 C420 1.381(11) . ?
C419 C424 1.514(11) . ?
C420 C421 1.382(12) . ?
C421 C422 1.369(13) . ?
C422 C423 1.372(14) . ?
C423 C427 1.552(14) . ?
C424 C425 1.531(10) . ?
C424 C426 1.507(12) . ?
C427 C428 1.493(18) . ?
C427 C429 1.441(16) . ?
C430 C431 1.559(14) . ?
C431 C432 1.341(15) . ?
C432 C433 1.543(14) . ?
C434 C435 1.506(17) . ?
C435 C436 1.52(2) . ?
C436 C437 1.380(18) . ?
