#------------------------------------------------------------------------------
#$Date: 2024-12-06 17:35:35 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296329 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/39/7133965.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_7133965
loop_
_publ_author_name
'Meng, Yanheng'
'Wang, Shiqing'
'Lv, Xiaoli'
'Huang, Xianfeng'
'Zhang, Weibin'
'Wu, Xiaojun'
'Schipper, Desmond'
'Yang, Xiaoping'
_publ_section_title
;
 Rapid and sensitive detection of vanillylmandelic acid based on a
 luminescent fourteen-metal Tb(III) planar nanocluster.
;
_journal_issue                   96
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              14240
_journal_page_last               14243
_journal_paper_doi               10.1039/d4cc03667k
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C114 H146 N4 O82 Tb14, 4(H2 O)'
_chemical_formula_sum            'C114 H154 N4 O86 Tb14'
_chemical_formula_weight         5181.28
_chemical_name_systematic        cluster-1
_chemical_properties_physical    Heat-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-10-09
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6427)
;
_audit_update_record
;
2024-10-11 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.3630(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.4177(5)
_cell_length_b                   14.6058(3)
_cell_length_c                   43.1667(6)
_cell_measurement_reflns_used    83879
_cell_measurement_temperature    190.00
_cell_measurement_theta_max      30.0981
_cell_measurement_theta_min      1.2376
_cell_volume                     21063.4(6)
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      190.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0931
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            86704
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.798
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.707
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'DENZO and Scalepack (Otwinoski and Minor, 1997)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             9856
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.267
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         18485
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0532P)²+37.5237P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1149
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14036
_reflns_number_total             18485
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc03667k2.cif
_cod_data_source_block           d
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7133965.cif.
;
_cod_database_code               7133965
_shelx_shelxl_version_number     2014/7
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C35-C34
 1.55 with sigma of 0.002
 H43A-H41B_$1
 2.1 with sigma of 0.002
3. Others
 Fixed Y: O42(-0.28065)
4.a Riding coordinates:
 C45(H45A,H45B,H45C), O42(H42D,H42E), O43(H43A,H43B)
4.b Rotating group:
 O41(H41A,H41B)
4.c Ternary CH refined with riding coordinates:
 O14(H14), C33(H33)
4.d Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C34(H34A,H34B)
4.e Me refined with riding coordinates:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C9(H9A,
 H9B,H9C), C11(H11A,H11B,H11C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C),
 C35(H35A,H35B,H35C), C42(H42A,H42B,H42C), C47(H47A,H47B,H47C), C48(H48A,H48B,
 H48C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C56(H56A,H56B,H56C), C57(H57A,
 H57B,H57C)
4.f Aromatic/amide H refined with riding coordinates:
 C14(H14A), C18(H18), C17(H17), C16(H16), C26(H26), C25(H25), C24(H24),
 C30(H30), C36(H36), C39(H39), C38(H38), C40(H40)
4.g Fitted hexagon refined as free rotating group:
 C15(C20,C19,C18,C17,C16), C28(C27,C26,C25,C24,C29), C39(C38,C37,C43,C41,C40)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.37503(2) -0.02424(3) 0.44558(2) 0.05152(11) Uani 1 1 d . . . . .
Tb2 Tb 0.37488(2) 0.11240(3) 0.52872(2) 0.04667(10) Uani 1 1 d . . . . .
Tb3 Tb 0.28623(2) 0.29858(2) 0.53230(2) 0.04066(10) Uani 1 1 d . . . . .
Tb4 Tb 0.31377(2) 0.12769(2) 0.60032(2) 0.04679(10) Uani 1 1 d . . . . .
Tb5 Tb 0.24547(2) 0.51013(2) 0.57535(2) 0.04499(10) Uani 1 1 d . . . . .
Tb6 Tb 0.30832(2) 0.25636(3) 0.67679(2) 0.04919(11) Uani 1 1 d . . . . .
Tb7 Tb 0.27261(2) 0.51495(3) 0.66835(2) 0.05118(11) Uani 1 1 d . . . . .
O1 O 0.3923(2) -0.1705(5) 0.42128(16) 0.103(2) Uani 1 1 d . . . . .
O2 O 0.39346(18) -0.0509(6) 0.39132(12) 0.092(2) Uani 1 1 d . . . . .
O3 O 0.31093(14) -0.1033(3) 0.44576(11) 0.0560(12) Uani 1 1 d . . . . .
O4 O 0.25205(15) -0.1625(3) 0.45102(12) 0.0651(14) Uani 1 1 d . . . . .
O5 O 0.44725(14) 0.0081(4) 0.44743(13) 0.0738(17) Uani 1 1 d . . . . .
O6 O 0.41533(12) 0.0815(3) 0.48307(9) 0.0506(12) Uani 1 1 d . . . . .
O7 O 0.38845(14) -0.1201(3) 0.48866(11) 0.0596(13) Uani 1 1 d . . . . .
O8 O 0.39080(14) -0.0431(4) 0.53254(10) 0.0576(13) Uani 1 1 d . . . . .
O9 O 0.33486(11) 0.0548(3) 0.48211(8) 0.0402(10) Uani 1 1 d . . . . .
O10 O 0.27871(12) 0.1216(3) 0.46401(9) 0.0425(11) Uani 1 1 d . . . . .
O11 O 0.31755(11) 0.1869(3) 0.50098(9) 0.0388(10) Uani 1 1 d . . . . .
O12 O 0.31306(12) 0.0485(3) 0.54858(9) 0.0452(11) Uani 1 1 d . . . . .
O13 O 0.27912(16) -0.0193(3) 0.58461(12) 0.0655(14) Uani 1 1 d . . . . .
O14 O 0.33852(11) 0.2266(3) 0.56101(8) 0.0387(10) Uani 1 1 d . . . . .
H14 H 0.3575 0.2730 0.5701 0.058 Uiso 1 1 calc R U . . .
O15 O 0.44466(14) 0.1201(4) 0.54934(11) 0.0643(14) Uani 1 1 d . . . . .
O16 O 0.37895(13) 0.0830(3) 0.58445(9) 0.0528(12) Uani 1 1 d . . . . .
O17 O 0.34733(16) -0.0167(4) 0.62748(11) 0.0662(14) Uani 1 1 d . . . . .
O18 O 0.24611(12) 0.3227(3) 0.43105(8) 0.0423(10) Uani 1 1 d . . . . .
O19 O 0.26492(11) 0.3255(3) 0.47967(8) 0.0380(10) Uani 1 1 d . . . . .
O20 O 0.28362(12) 0.2767(3) 0.62322(9) 0.0398(10) Uani 1 1 d . . . . .
O21 O 0.28005(14) 0.1044(3) 0.64674(10) 0.0585(13) Uani 1 1 d . . . . .
O22 O 0.24366(15) 0.1748(4) 0.68028(11) 0.0651(14) Uani 1 1 d . . . . .
O23 O 0.34390(13) 0.3997(3) 0.52179(10) 0.0531(12) Uani 1 1 d . . . . .
O24 O 0.28911(13) 0.4745(3) 0.53065(9) 0.0442(11) Uani 1 1 d . . . . .
O25 O 0.27915(12) 0.3640(3) 0.58120(8) 0.0439(11) Uani 1 1 d . . . . .
O26 O 0.25988(12) 0.4200(3) 0.62442(8) 0.0423(11) Uani 1 1 d . . . . .
O27 O 0.26495(13) 0.3708(3) 0.69400(9) 0.0503(12) Uani 1 1 d . . . . .
O28 O 0.20000(14) 0.4562(3) 0.67758(10) 0.0562(12) Uani 1 1 d . . . . .
O29 O 0.25700(17) 0.5537(4) 0.72183(11) 0.0652(14) Uani 1 1 d . . . . .
O30 O 0.31921(16) 0.5601(4) 0.70902(11) 0.0740(16) Uani 1 1 d . . . . .
O31 O 0.23235(14) 0.5960(3) 0.62108(10) 0.0570(13) Uani 1 1 d . . . . .
O32 O 0.23918(17) 0.6656(4) 0.66541(11) 0.0713(15) Uani 1 1 d . . . . .
O33 O 0.30922(13) 0.5641(3) 0.59008(10) 0.0537(12) Uani 1 1 d . . . . .
O34 O 0.31819(14) 0.6062(3) 0.63920(10) 0.0568(13) Uani 1 1 d . . . . .
O35 O 0.33100(13) 0.4136(3) 0.66224(10) 0.0525(12) Uani 1 1 d . . . . .
O36 O 0.36924(15) 0.3354(4) 0.69484(11) 0.0676(15) Uani 1 1 d . . . . .
O37 O 0.35373(12) 0.2076(3) 0.63760(9) 0.0451(11) Uani 1 1 d . . . . .
O38 O 0.40067(14) 0.3031(4) 0.60120(11) 0.0734(16) Uani 1 1 d . . . . .
O39 O 0.18070(12) 0.4490(3) 0.58821(9) 0.0454(11) Uani 1 1 d . . . . .
O40 O 0.12767(15) 0.3682(4) 0.57763(11) 0.0649(14) Uani 1 1 d . . . . .
O41 O 0.40093(14) 0.2642(3) 0.51231(11) 0.0663(14) Uani 1 1 d . . . . .
H41A H 0.4277 0.2619 0.5082 0.099 Uiso 1 1 d R U . . .
H41B H 0.3904 0.2828 0.4935 0.099 Uiso 1 1 d R U . . .
N1 N 0.30225(19) 0.2460(4) 0.73612(12) 0.0578(16) Uani 1 1 d . . . . .
N2 N 0.34894(18) 0.1211(4) 0.69590(12) 0.0574(16) Uani 1 1 d . . . . .
C1 C 0.4103(4) -0.1951(10) 0.3686(2) 0.154(6) Uani 1 1 d . . . . .
H1A H 0.4132 -0.1561 0.3504 0.230 Uiso 1 1 calc R U . . .
H1B H 0.4359 -0.2250 0.3736 0.230 Uiso 1 1 calc R U . . .
H1C H 0.3898 -0.2418 0.3643 0.230 Uiso 1 1 calc R U . . .
C2 C 0.3974(3) -0.1353(10) 0.3967(3) 0.091(4) Uani 1 1 d . . . . .
C3 C 0.4850(2) 0.1126(7) 0.4792(2) 0.090(3) Uani 1 1 d . . . . .
H3A H 0.4793 0.1533 0.4966 0.135 Uiso 1 1 calc R U . . .
H3B H 0.5053 0.0677 0.4856 0.135 Uiso 1 1 calc R U . . .
H3C H 0.4948 0.1488 0.4618 0.135 Uiso 1 1 calc R U . . .
C4 C 0.4468(2) 0.0629(6) 0.46905(17) 0.061(2) Uani 1 1 d . . . . .
C5 C 0.3080(2) -0.2532(5) 0.4687(2) 0.074(2) Uani 1 1 d . . . . .
H5A H 0.3372 -0.2457 0.4698 0.111 Uiso 1 1 calc R U . . .
H5B H 0.2980 -0.2624 0.4896 0.111 Uiso 1 1 calc R U . . .
H5C H 0.3012 -0.3065 0.4558 0.111 Uiso 1 1 calc R U . . .
C6 C 0.2893(2) -0.1691(5) 0.45477(15) 0.0528(18) Uani 1 1 d . . . . .
C7 C 0.4067(3) -0.1988(6) 0.53428(19) 0.079(3) Uani 1 1 d . . . . .
H7A H 0.4086 -0.2493 0.5194 0.119 Uiso 1 1 calc R U . . .
H7B H 0.4327 -0.1895 0.5447 0.119 Uiso 1 1 calc R U . . .
H7C H 0.3866 -0.2136 0.5497 0.119 Uiso 1 1 calc R U . . .
C8 C 0.39475(18) -0.1140(5) 0.51762(16) 0.0486(18) Uani 1 1 d . . . . .
C9 C 0.2879(3) -0.0970(7) 0.5369(2) 0.101(3) Uani 1 1 d . . . . .
H9A H 0.3017 -0.0844 0.5175 0.152 Uiso 1 1 calc R U . . .
H9B H 0.2988 -0.1529 0.5463 0.152 Uiso 1 1 calc R U . . .
H9C H 0.2592 -0.1051 0.5324 0.152 Uiso 1 1 calc R U . . .
C10 C 0.2938(2) -0.0202(6) 0.55819(17) 0.0556(19) Uani 1 1 d . . . . .
C11 C 0.3012(2) 0.4193(6) 0.44512(17) 0.074(2) Uani 1 1 d . . . . .
H11A H 0.3159 0.4351 0.4643 0.111 Uiso 1 1 calc R U . . .
H11B H 0.3196 0.3919 0.4304 0.111 Uiso 1 1 calc R U . . .
H11C H 0.2893 0.4748 0.4360 0.111 Uiso 1 1 calc R U . . .
C12 C 0.26874(18) 0.3525(5) 0.45216(14) 0.0404(16) Uani 1 1 d . . . . .
C13 C 0.3097(2) 0.1203(5) 0.48213(14) 0.0443(17) Uani 1 1 d . . . . .
C14 C 0.4620(2) 0.0740(6) 0.56899(19) 0.073(3) Uani 1 1 d . . . . .
H14A H 0.4904 0.0757 0.5693 0.087 Uiso 1 1 calc R U . . .
C15 C 0.44316(14) 0.0164(4) 0.59219(11) 0.070(2) Uani 1 1 d G . . . .
C20 C 0.40283(13) 0.0237(3) 0.59897(10) 0.056(2) Uani 1 1 d G . . . .
C19 C 0.38651(12) -0.0324(4) 0.62142(12) 0.068(2) Uani 1 1 d G . . . .
C18 C 0.41052(18) -0.0958(4) 0.63707(12) 0.092(3) Uani 1 1 d G . . . .
H18 H 0.3994 -0.1342 0.6524 0.111 Uiso 1 1 calc R U . . .
C17 C 0.45085(18) -0.1031(4) 0.63029(14) 0.113(4) Uani 1 1 d G . . . .
H17 H 0.4673 -0.1464 0.6410 0.135 Uiso 1 1 calc R U . . .
C16 C 0.46717(12) -0.0470(5) 0.60785(14) 0.105(4) Uani 1 1 d G . . . .
H16 H 0.4947 -0.0520 0.6032 0.126 Uiso 1 1 calc R U . . .
C21 C 0.3272(3) -0.0815(6) 0.6451(2) 0.086(3) Uani 1 1 d . . . . .
H21A H 0.2994 -0.0618 0.6477 0.130 Uiso 1 1 calc R U . . .
H21B H 0.3275 -0.1408 0.6345 0.130 Uiso 1 1 calc R U . . .
H21C H 0.3405 -0.0873 0.6655 0.130 Uiso 1 1 calc R U . . .
C22 C 0.4241(4) 0.3655(9) 0.5848(3) 0.144(5) Uani 1 1 d . . . . .
H22A H 0.4072 0.3983 0.5696 0.216 Uiso 1 1 calc R U . . .
H22B H 0.4364 0.4095 0.5993 0.216 Uiso 1 1 calc R U . . .
H22C H 0.4452 0.3323 0.5740 0.216 Uiso 1 1 calc R U . . .
C28 C 0.39323(10) 0.2014(4) 0.64295(11) 0.057(2) Uani 1 1 d G . . . .
C27 C 0.40935(15) 0.1460(4) 0.66628(11) 0.073(2) Uani 1 1 d G . . . .
C26 C 0.45062(16) 0.1391(5) 0.67035(13) 0.109(4) Uani 1 1 d G . . . .
H26 H 0.4616 0.1013 0.6863 0.131 Uiso 1 1 calc R U . . .
C25 C 0.47578(11) 0.1876(5) 0.65108(16) 0.137(5) Uani 1 1 d G . . . .
H25 H 0.5040 0.1828 0.6539 0.165 Uiso 1 1 calc R U . . .
C24 C 0.45966(14) 0.2429(5) 0.62774(14) 0.111(4) Uani 1 1 d G . . . .
H24 H 0.4769 0.2760 0.6146 0.133 Uiso 1 1 calc R U . . .
C29 C 0.41838(15) 0.2498(4) 0.62367(11) 0.067(2) Uani 1 1 d G . . . .
C30 C 0.3843(3) 0.0998(6) 0.68832(17) 0.075(3) Uani 1 1 d . . . . .
H30 H 0.3956 0.0474 0.6983 0.091 Uiso 1 1 calc R U . . .
C31 C 0.3300(3) 0.0655(6) 0.71933(16) 0.067(2) Uani 1 1 d . . . . .
H31A H 0.3410 0.0026 0.7187 0.081 Uiso 1 1 calc R U . . .
H31B H 0.3009 0.0620 0.7148 0.081 Uiso 1 1 calc R U . . .
C32 C 0.3372(2) 0.1062(6) 0.75166(17) 0.071(2) Uani 1 1 d . . . . .
H32A H 0.3161 0.0831 0.7654 0.085 Uiso 1 1 calc R U . . .
H32B H 0.3632 0.0832 0.7599 0.085 Uiso 1 1 calc R U . . .
C33 C 0.3376(3) 0.2086(6) 0.75350(16) 0.069(2) Uani 1 1 d . . . . .
H33 H 0.3617 0.2292 0.7421 0.082 Uiso 1 1 calc R U . . .
C34 C 0.3437(3) 0.2397(7) 0.7863(2) 0.105(3) Uani 1 1 d D . . . .
H34A H 0.3679 0.2093 0.7951 0.126 Uiso 1 1 calc R U . . .
H34B H 0.3206 0.2189 0.7985 0.126 Uiso 1 1 calc R U . . .
C35 C 0.3483(4) 0.3444(7) 0.7906(3) 0.150(5) Uani 1 1 d D . . . .
H35A H 0.3521 0.3585 0.8127 0.225 Uiso 1 1 calc R U . . .
H35B H 0.3716 0.3658 0.7793 0.225 Uiso 1 1 calc R U . . .
H35C H 0.3242 0.3753 0.7826 0.225 Uiso 1 1 calc R U . . .
C36 C 0.2706(3) 0.2633(5) 0.75106(15) 0.065(2) Uani 1 1 d . . . . .
H36 H 0.2708 0.2460 0.7723 0.078 Uiso 1 1 calc R U . . .
C39 C 0.16426(13) 0.3354(4) 0.74675(11) 0.077(2) Uani 1 1 d G . . . .
H39 H 0.1409 0.3275 0.7586 0.092 Uiso 1 1 calc R U . . .
C38 C 0.20012(16) 0.2950(3) 0.75632(9) 0.076(3) Uani 1 1 d G . . . .
H38 H 0.2013 0.2594 0.7747 0.091 Uiso 1 1 calc R U . . .
C37 C 0.23424(13) 0.3067(3) 0.73896(10) 0.0553(19) Uani 1 1 d G . . . .
C43 C 0.23250(11) 0.3588(3) 0.71202(9) 0.0482(17) Uani 1 1 d G . . . .
C41 C 0.19664(13) 0.3993(3) 0.70245(8) 0.0510(18) Uani 1 1 d G . . . .
C40 C 0.16252(11) 0.3876(4) 0.71982(11) 0.062(2) Uani 1 1 d G . . . .
H40 H 0.1380 0.4152 0.7133 0.074 Uiso 1 1 calc R U . . .
C42 C 0.1638(2) 0.4935(6) 0.66491(17) 0.066(2) Uani 1 1 d . . . . .
H42A H 0.1698 0.5331 0.6473 0.099 Uiso 1 1 calc R U . . .
H42B H 0.1461 0.4437 0.6579 0.099 Uiso 1 1 calc R U . . .
H42C H 0.1504 0.5295 0.6808 0.099 Uiso 1 1 calc R U . . .
C44 C 0.2928(3) 0.5596(5) 0.72937(16) 0.063(2) Uani 1 1 d . . . . .
C45 C 0.3046(3) 0.5613(8) 0.76297(17) 0.105(4) Uani 1 1 d . . . . .
H45A H 0.2816 0.5771 0.7749 0.157 Uiso 1 1 d R U . . .
H45B H 0.3253 0.6057 0.7666 0.157 Uiso 1 1 d R U . . .
H45C H 0.3141 0.5018 0.7690 0.157 Uiso 1 1 d R U . . .
C46 C 0.2292(2) 0.6684(6) 0.63770(19) 0.064(2) Uani 1 1 d . . . . .
C47 C 0.2153(4) 0.7539(6) 0.6229(2) 0.105(4) Uani 1 1 d . . . . .
H47A H 0.2088 0.7423 0.6010 0.158 Uiso 1 1 calc R U . . .
H47B H 0.1914 0.7760 0.6332 0.158 Uiso 1 1 calc R U . . .
H47C H 0.2364 0.8002 0.6246 0.158 Uiso 1 1 calc R U . . .
C48 C 0.3646(4) 0.6560(9) 0.6027(2) 0.137(5) Uani 1 1 d . . . . .
H48A H 0.3685 0.6498 0.5804 0.206 Uiso 1 1 calc R U . . .
H48B H 0.3618 0.7209 0.6080 0.206 Uiso 1 1 calc R U . . .
H48C H 0.3878 0.6303 0.6140 0.206 Uiso 1 1 calc R U . . .
C49 C 0.3274(2) 0.6051(5) 0.61160(17) 0.060(2) Uani 1 1 d . . . . .
C50 C 0.1608(2) 0.3756(5) 0.59138(14) 0.0497(18) Uani 1 1 d . . . . .
C51 C 0.1763(2) 0.2992(5) 0.61076(16) 0.062(2) Uani 1 1 d . . . . .
H51A H 0.2025 0.3161 0.6198 0.093 Uiso 1 1 calc R U . . .
H51B H 0.1576 0.2865 0.6274 0.093 Uiso 1 1 calc R U . . .
H51C H 0.1792 0.2444 0.5979 0.093 Uiso 1 1 calc R U . . .
C52 C 0.2120(3) 0.0572(7) 0.6504(2) 0.092(3) Uani 1 1 d . . . . .
H52A H 0.2201 0.0141 0.6344 0.138 Uiso 1 1 calc R U . . .
H52B H 0.2024 0.0231 0.6684 0.138 Uiso 1 1 calc R U . . .
H52C H 0.1904 0.0965 0.6422 0.138 Uiso 1 1 calc R U . . .
C53 C 0.2468(2) 0.1148(5) 0.66004(15) 0.056(2) Uani 1 1 d . . . . .
C54 C 0.27457(17) 0.3516(5) 0.61047(13) 0.0392(15) Uani 1 1 d . . . . .
C55 C 0.3636(2) 0.4035(6) 0.67806(18) 0.060(2) Uani 1 1 d . . . . .
C56 C 0.3964(3) 0.4730(7) 0.6743(3) 0.112(4) Uani 1 1 d . . . . .
H56A H 0.3870 0.5219 0.6604 0.168 Uiso 1 1 calc R U . . .
H56B H 0.4038 0.4990 0.6945 0.168 Uiso 1 1 calc R U . . .
H56C H 0.4198 0.4432 0.6654 0.168 Uiso 1 1 calc R U . . .
C57 C 0.3475(2) 0.5616(6) 0.52017(19) 0.073(2) Uani 1 1 d . . . . .
H57A H 0.3289 0.6126 0.5233 0.110 Uiso 1 1 calc R U . . .
H57B H 0.3699 0.5662 0.5352 0.110 Uiso 1 1 calc R U . . .
H57C H 0.3577 0.5643 0.4991 0.110 Uiso 1 1 calc R U . . .
C58 C 0.3263(2) 0.4738(5) 0.52460(13) 0.0443(17) Uani 1 1 d . . . . .
O42 O 0.3658(4) -0.2807 0.6838(3) 0.224(5) Uani 1 1 d . . . . .
H42D H 0.3899 -0.2638 0.6866 0.337 Uiso 1 1 d R U . . .
H42E H 0.3627 -0.3237 0.6967 0.337 Uiso 1 1 d R U . . .
O43 O 0.0898(3) 0.2142(6) 0.55198(18) 0.165(4) Uani 1 1 d . . . . .
H43A H 0.1016 0.1629 0.5510 0.248 Uiso 1 1 d DR U . . .
H43B H 0.0721 0.2066 0.5655 0.248 Uiso 1 1 d R U . . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 O2 52.5(2) . . ?
O1 Tb1 O5 86.6(2) . . ?
O1 Tb1 O6 131.4(2) . . ?
O1 Tb1 O39 107.6(2) . 7_556 ?
O1 Tb1 O40 129.1(2) . 7_556 ?
O2 Tb1 O6 123.3(2) . . ?
O2 Tb1 O39 73.96(17) . 7_556 ?
O2 Tb1 O40 76.7(2) . 7_556 ?
O3 Tb1 O1 78.7(2) . . ?
O3 Tb1 O2 99.7(2) . . ?
O3 Tb1 O5 162.64(18) . . ?
O3 Tb1 O6 136.50(14) . . ?
O3 Tb1 O39 65.22(15) . 7_556 ?
O3 Tb1 O40 114.33(16) . 7_556 ?
O5 Tb1 O2 78.1(2) . . ?
O5 Tb1 O6 50.95(15) . . ?
O5 Tb1 O39 129.08(18) . 7_556 ?
O5 Tb1 O40 82.14(18) . 7_556 ?
O7 Tb1 O1 77.2(2) . . ?
O7 Tb1 O2 127.4(2) . . ?
O7 Tb1 O3 82.35(16) . . ?
O7 Tb1 O5 85.45(18) . . ?
O7 Tb1 O6 77.05(15) . . ?
O7 Tb1 O9 82.33(15) . . ?
O7 Tb1 O39 144.82(16) . 7_556 ?
O7 Tb1 O40 149.74(16) . 7_556 ?
O9 Tb1 O1 147.5(2) . . ?
O9 Tb1 O2 149.16(19) . . ?
O9 Tb1 O3 73.70(15) . . ?
O9 Tb1 O5 116.85(16) . . ?
O9 Tb1 O6 65.93(13) . . ?
O9 Tb1 O39 76.03(13) . 7_556 ?
O9 Tb1 O40 78.92(16) . 7_556 ?
O39 Tb1 O6 117.13(15) 7_556 . ?
O40 Tb1 O6 73.68(15) 7_556 . ?
O40 Tb1 O39 50.57(15) 7_556 7_556 ?
O6 Tb2 O9 65.94(13) . . ?
O6 Tb2 O11 97.26(13) . . ?
O6 Tb2 O14 148.33(15) . . ?
O6 Tb2 O15 76.44(14) . . ?
O6 Tb2 O41 74.50(16) . . ?
O8 Tb2 O6 75.51(16) . . ?
O8 Tb2 O9 81.29(15) . . ?
O8 Tb2 O11 129.10(15) . . ?
O8 Tb2 O12 78.26(16) . . ?
O8 Tb2 O14 136.05(14) . . ?
O8 Tb2 O15 78.93(18) . . ?
O8 Tb2 O16 75.69(15) . . ?
O8 Tb2 O41 143.55(16) . . ?
O11 Tb2 O9 51.41(13) . . ?
O11 Tb2 O14 66.32(12) . . ?
O11 Tb2 O41 75.17(15) . . ?
O12 Tb2 O6 134.23(15) . . ?
O12 Tb2 O9 73.55(13) . . ?
O12 Tb2 O11 71.80(14) . . ?
O12 Tb2 O14 68.53(14) . . ?
O12 Tb2 O15 133.46(15) . . ?
O12 Tb2 O16 67.36(14) . . ?
O12 Tb2 O41 138.14(15) . . ?
O14 Tb2 O9 114.14(12) . . ?
O15 Tb2 O9 140.78(14) . . ?
O15 Tb2 O11 149.43(16) . . ?
O15 Tb2 O14 103.56(14) . . ?
O15 Tb2 O41 74.32(17) . . ?
O16 Tb2 O6 137.57(14) . . ?
O16 Tb2 O9 137.69(15) . . ?
O16 Tb2 O11 125.11(13) . . ?
O16 Tb2 O14 65.53(13) . . ?
O16 Tb2 O15 67.95(15) . . ?
O16 Tb2 O41 115.11(16) . . ?
O41 Tb2 O9 104.55(15) . . ?
O41 Tb2 O14 75.11(15) . . ?
O10 Tb3 O18 84.55(14) 7_556 7_556 ?
O10 Tb3 O19 76.23(13) 7_556 7_556 ?
O10 Tb3 O23 114.72(15) 7_556 . ?
O10 Tb3 O24 64.15(14) 7_556 . ?
O11 Tb3 O10 139.40(13) . 7_556 ?
O11 Tb3 O18 94.17(14) . 7_556 ?
O11 Tb3 O19 72.45(13) . . ?
O11 Tb3 O19 72.38(13) . 7_556 ?
O11 Tb3 O23 87.14(15) . . ?
O11 Tb3 O24 130.72(14) . . ?
O14 Tb3 O10 144.57(12) . 7_556 ?
O14 Tb3 O11 70.33(13) . . ?
O14 Tb3 O18 72.17(13) . 7_556 ?
O14 Tb3 O19 140.26(13) . . ?
O14 Tb3 O19 105.98(13) . 7_556 ?
O14 Tb3 O23 78.03(15) . . ?
O14 Tb3 O24 115.52(14) . . ?
O19 Tb3 O10 75.06(13) . 7_556 ?
O19 Tb3 O18 124.38(13) . 7_556 ?
O19 Tb3 O18 49.86(12) 7_556 7_556 ?
O19 Tb3 O19 74.96(15) . 7_556 ?
O19 Tb3 O23 86.76(14) . . ?
O19 Tb3 O24 79.64(13) . . ?
O19 Tb3 O24 137.20(13) 7_556 . ?
O23 Tb3 O18 147.74(14) . 7_556 ?
O23 Tb3 O19 155.75(14) . 7_556 ?
O23 Tb3 O24 50.94(15) . . ?
O24 Tb3 O18 135.00(13) . 7_556 ?
O25 Tb3 O10 68.93(13) . 7_556 ?
O25 Tb3 O11 148.30(13) . . ?
O25 Tb3 O14 78.32(13) . . ?
O25 Tb3 O18 71.31(14) . 7_556 ?
O25 Tb3 O19 113.25(14) . 7_556 ?
O25 Tb3 O19 139.07(13) . . ?
O25 Tb3 O23 91.00(15) . . ?
O25 Tb3 O24 67.71(13) . . ?
O12 Tb4 O13 51.35(15) . . ?
O12 Tb4 O17 91.24(15) . . ?
O12 Tb4 O20 136.58(13) . . ?
O13 Tb4 O17 68.20(17) . . ?
O13 Tb4 O20 129.33(15) . . ?
O14 Tb4 O12 69.15(14) . . ?
O14 Tb4 O13 119.17(15) . . ?
O14 Tb4 O17 130.18(15) . . ?
O14 Tb4 O18 74.10(13) . 7_556 ?
O14 Tb4 O20 84.70(13) . . ?
O16 Tb4 O12 67.00(14) . . ?
O16 Tb4 O13 96.10(17) . . ?
O16 Tb4 O14 68.20(14) . . ?
O16 Tb4 O17 61.98(16) . . ?
O16 Tb4 O18 130.39(13) . 7_556 ?
O16 Tb4 O20 134.49(15) . . ?
O18 Tb4 O12 70.20(13) 7_556 . ?
O18 Tb4 O13 75.17(16) 7_556 . ?
O18 Tb4 O17 142.78(16) 7_556 . ?
O18 Tb4 O20 69.57(13) 7_556 . ?
O20 Tb4 O17 131.39(14) . . ?
O21 Tb4 O12 134.18(17) . . ?
O21 Tb4 O13 83.09(17) . . ?
O21 Tb4 O14 150.99(16) . . ?
O21 Tb4 O16 131.65(15) . . ?
O21 Tb4 O17 73.36(16) . . ?
O21 Tb4 O18 96.33(14) . 7_556 ?
O21 Tb4 O20 66.35(15) . . ?
O21 Tb4 O37 76.48(16) . . ?
O37 Tb4 O12 145.25(14) . . ?
O37 Tb4 O13 147.95(15) . . ?
O37 Tb4 O14 89.17(14) . . ?
O37 Tb4 O16 80.01(14) . . ?
O37 Tb4 O17 82.30(16) . . ?
O37 Tb4 O18 131.00(14) . 7_556 ?
O37 Tb4 O20 63.14(13) . . ?
O3 Tb5 O4 51.52(16) 7_556 7_556 ?
O3 Tb5 O10 86.90(14) 7_556 7_556 ?
O3 Tb5 O24 106.42(14) 7_556 . ?
O3 Tb5 O26 136.12(14) 7_556 . ?
O4 Tb5 O10 111.28(15) 7_556 7_556 ?
O4 Tb5 O24 78.93(16) 7_556 . ?
O4 Tb5 O26 146.72(15) 7_556 . ?
O24 Tb5 O10 62.20(13) . 7_556 ?
O24 Tb5 O26 115.76(13) . . ?
O25 Tb5 O3 150.28(15) . 7_556 ?
O25 Tb5 O4 144.14(15) . 7_556 ?
O25 Tb5 O10 64.27(13) . 7_556 ?
O25 Tb5 O24 67.60(13) . . ?
O25 Tb5 O26 51.38(13) . . ?
O26 Tb5 O10 101.87(13) . 7_556 ?
O31 Tb5 O3 82.11(16) . 7_556 ?
O31 Tb5 O4 85.28(17) . 7_556 ?
O31 Tb5 O10 147.45(15) . 7_556 ?
O31 Tb5 O24 150.35(16) . . ?
O31 Tb5 O25 118.06(14) . . ?
O31 Tb5 O26 67.44(15) . . ?
O31 Tb5 O39 79.69(15) . . ?
O33 Tb5 O3 126.32(17) . 7_556 ?
O33 Tb5 O4 77.55(16) . 7_556 ?
O33 Tb5 O10 132.21(14) . 7_556 ?
O33 Tb5 O24 74.73(15) . . ?
O33 Tb5 O25 81.45(16) . . ?
O33 Tb5 O26 78.15(15) . . ?
O33 Tb5 O31 77.46(16) . . ?
O33 Tb5 O39 150.96(14) . . ?
O39 Tb5 O3 67.07(16) . 7_556 ?
O39 Tb5 O4 118.17(16) . 7_556 ?
O39 Tb5 O10 67.81(13) . 7_556 ?
O39 Tb5 O24 129.92(14) . . ?
O39 Tb5 O25 93.86(15) . . ?
O39 Tb5 O26 76.67(14) . . ?
O20 Tb6 O21 62.97(14) . . ?
O20 Tb6 O22 80.86(15) . . ?
O20 Tb6 O35 75.50(15) . . ?
O20 Tb6 N1 155.54(17) . . ?
O20 Tb6 N2 124.65(16) . . ?
O22 Tb6 O21 49.03(15) . . ?
O22 Tb6 O35 136.63(16) . . ?
O22 Tb6 N1 79.76(18) . . ?
O22 Tb6 N2 93.83(19) . . ?
O27 Tb6 O20 90.91(14) . . ?
O27 Tb6 O21 121.41(15) . . ?
O27 Tb6 O22 77.12(17) . . ?
O27 Tb6 O35 67.58(15) . . ?
O27 Tb6 O36 94.50(17) . . ?
O27 Tb6 O37 146.97(14) . . ?
O27 Tb6 N1 70.31(17) . . ?
O27 Tb6 N2 141.81(16) . . ?
O35 Tb6 O21 136.93(13) . . ?
O35 Tb6 N1 109.53(17) . . ?
O35 Tb6 N2 129.51(18) . . ?
O36 Tb6 O20 120.04(16) . . ?
O36 Tb6 O21 144.06(17) . . ?
O36 Tb6 O22 157.97(16) . . ?
O36 Tb6 O35 52.68(16) . . ?
O36 Tb6 N1 78.23(18) . . ?
O36 Tb6 N2 80.1(2) . . ?
O37 Tb6 O20 64.99(13) . . ?
O37 Tb6 O21 69.03(14) . . ?
O37 Tb6 O22 117.78(16) . . ?
O37 Tb6 O35 83.99(15) . . ?
O37 Tb6 O36 80.20(16) . . ?
O37 Tb6 N1 138.29(17) . . ?
O37 Tb6 N2 69.81(16) . . ?
N1 Tb6 O21 112.97(16) . . ?
N2 Tb6 O21 72.31(17) . . ?
N2 Tb6 N1 71.58(19) . . ?
O26 Tb7 O27 80.62(14) . . ?
O26 Tb7 O28 77.36(14) . . ?
O26 Tb7 O29 148.11(17) . . ?
O26 Tb7 O30 147.13(17) . . ?
O26 Tb7 O31 64.88(14) . . ?
O26 Tb7 O32 113.98(15) . . ?
O26 Tb7 O34 90.55(15) . . ?
O26 Tb7 O35 72.06(14) . . ?
O27 Tb7 O28 62.04(15) . . ?
O27 Tb7 O29 74.88(16) . . ?
O27 Tb7 O30 88.73(17) . . ?
O27 Tb7 O31 132.84(15) . . ?
O27 Tb7 O32 138.90(16) . . ?
O27 Tb7 O34 143.69(16) . . ?
O27 Tb7 O35 67.39(15) . . ?
O28 Tb7 O31 79.09(14) . . ?
O29 Tb7 O28 73.27(17) . . ?
O29 Tb7 O31 120.01(17) . . ?
O29 Tb7 O32 74.70(17) . . ?
O29 Tb7 O35 115.25(17) . . ?
O30 Tb7 O28 124.38(16) . . ?
O30 Tb7 O29 52.97(18) . . ?
O30 Tb7 O31 137.27(18) . . ?
O30 Tb7 O32 94.44(19) . . ?
O30 Tb7 O35 75.13(17) . . ?
O32 Tb7 O28 83.09(17) . . ?
O32 Tb7 O31 49.60(14) . . ?
O34 Tb7 O28 149.85(15) . . ?
O34 Tb7 O29 121.23(17) . . ?
O34 Tb7 O30 79.81(17) . . ?
O34 Tb7 O31 70.78(15) . . ?
O34 Tb7 O32 76.74(18) . . ?
O34 Tb7 O35 76.36(16) . . ?
O35 Tb7 O28 123.95(16) . . ?
O35 Tb7 O31 124.39(14) . . ?
O35 Tb7 O32 152.47(17) . . ?
C2 O1 Tb1 92.5(7) . . ?
C2 O2 Tb1 90.3(6) . . ?
Tb1 O3 Tb5 113.5(2) . 7_556 ?
C6 O3 Tb1 150.3(5) . . ?
C6 O3 Tb5 95.4(4) . 7_556 ?
C6 O4 Tb5 94.8(4) . 7_556 ?
C4 O5 Tb1 96.9(4) . . ?
Tb2 O6 Tb1 108.81(16) . . ?
C4 O6 Tb1 89.9(4) . . ?
C4 O6 Tb2 155.4(4) . . ?
C8 O7 Tb1 139.4(5) . . ?
C8 O8 Tb2 144.0(4) . . ?
Tb1 O9 Tb2 112.95(15) . . ?
C13 O9 Tb1 138.1(4) . . ?
C13 O9 Tb2 94.9(4) . . ?
Tb3 O10 Tb5 97.33(13) 7_556 7_556 ?
C13 O10 Tb3 131.7(4) . 7_556 ?
C13 O10 Tb5 127.1(4) . 7_556 ?
Tb3 O11 Tb2 111.77(15) . . ?
C13 O11 Tb2 96.7(4) . . ?
C13 O11 Tb3 142.2(4) . . ?
Tb2 O12 Tb4 98.37(15) . . ?
C10 O12 Tb2 149.2(4) . . ?
C10 O12 Tb4 93.8(4) . . ?
C10 O13 Tb4 93.8(5) . . ?
Tb2 O14 H14 110.9 . . ?
Tb3 O14 Tb2 111.48(14) . . ?
Tb3 O14 Tb4 112.14(15) . . ?
Tb3 O14 H14 110.9 . . ?
Tb4 O14 Tb2 99.95(15) . . ?
Tb4 O14 H14 110.9 . . ?
C14 O15 Tb2 130.7(5) . . ?
Tb4 O16 Tb2 101.80(15) . . ?
C20 O16 Tb2 126.8(3) . . ?
C20 O16 Tb4 125.8(3) . . ?
C19 O17 Tb4 116.7(4) . . ?
C19 O17 C21 117.9(6) . . ?
C21 O17 Tb4 125.2(5) . . ?
Tb4 O18 Tb3 100.74(14) 7_556 7_556 ?
C12 O18 Tb3 92.6(3) . 7_556 ?
C12 O18 Tb4 139.4(4) . 7_556 ?
Tb3 O19 Tb3 105.04(15) . 7_556 ?
C12 O19 Tb3 96.5(4) . 7_556 ?
C12 O19 Tb3 155.5(4) . . ?
Tb6 O20 Tb4 97.60(14) . . ?
C54 O20 Tb4 130.7(4) . . ?
C54 O20 Tb6 126.1(4) . . ?
Tb4 O21 Tb6 96.91(16) . . ?
C53 O21 Tb4 144.1(4) . . ?
C53 O21 Tb6 89.1(4) . . ?
C53 O22 Tb6 102.1(4) . . ?
C58 O23 Tb3 97.4(4) . . ?
Tb5 O24 Tb3 99.42(15) . . ?
C58 O24 Tb3 92.0(4) . . ?
C58 O24 Tb5 138.4(4) . . ?
Tb3 O25 Tb5 108.87(14) . . ?
C54 O25 Tb3 147.7(4) . . ?
C54 O25 Tb5 99.2(4) . . ?
Tb7 O26 Tb5 112.97(18) . . ?
C54 O26 Tb5 94.6(3) . . ?
C54 O26 Tb7 140.5(4) . . ?
Tb6 O27 Tb7 113.98(16) . . ?
C43 O27 Tb6 126.6(3) . . ?
C43 O27 Tb7 118.2(3) . . ?
C41 O28 Tb7 114.5(3) . . ?
C41 O28 C42 116.7(5) . . ?
C42 O28 Tb7 126.8(4) . . ?
C44 O29 Tb7 92.2(4) . . ?
C44 O30 Tb7 93.2(5) . . ?
Tb5 O31 Tb7 107.31(18) . . ?
C46 O31 Tb5 156.0(5) . . ?
C46 O31 Tb7 89.1(4) . . ?
C46 O32 Tb7 101.0(5) . . ?
C49 O33 Tb5 141.6(5) . . ?
C49 O34 Tb7 132.3(5) . . ?
Tb7 O35 Tb6 106.18(16) . . ?
C55 O35 Tb6 91.2(5) . . ?
C55 O35 Tb7 132.5(4) . . ?
C55 O36 Tb6 94.5(4) . . ?
Tb4 O37 Tb6 105.54(15) . . ?
C28 O37 Tb4 128.4(3) . . ?
C28 O37 Tb6 122.3(3) . . ?
C29 O38 C22 119.3(6) . . ?
Tb5 O39 Tb1 110.54(18) . 7_556 ?
C50 O39 Tb1 92.7(4) . 7_556 ?
C50 O39 Tb5 144.1(4) . . ?
C50 O40 Tb1 97.8(5) . 7_556 ?
Tb2 O41 H41A 111.8 . . ?
Tb2 O41 H41B 112.6 . . ?
H41A O41 H41B 101.4 . . ?
C33 N1 Tb6 116.2(4) . . ?
C36 N1 Tb6 125.2(5) . . ?
C36 N1 C33 118.3(6) . . ?
C30 N2 Tb6 127.1(5) . . ?
C30 N2 C31 117.7(7) . . ?
C31 N2 Tb6 115.2(5) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
O1 C2 O2 124.7(9) . . ?
O1 C2 C1 119.7(12) . . ?
O2 C2 C1 115.6(12) . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
O5 C4 O6 122.2(7) . . ?
O5 C4 C3 120.2(6) . . ?
O6 C4 C3 117.6(7) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
O3 C6 Tb5 58.7(3) . 7_556 ?
O3 C6 C5 120.4(7) . . ?
O4 C6 Tb5 59.6(4) . 7_556 ?
O4 C6 O3 118.3(6) . . ?
O4 C6 C5 121.3(7) . . ?
C5 C6 Tb5 176.9(5) . 7_556 ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
O7 C8 C7 117.1(7) . . ?
O8 C8 O7 124.1(7) . . ?
O8 C8 C7 118.8(7) . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
O12 C10 C9 117.5(7) . . ?
O13 C10 O12 120.2(7) . . ?
O13 C10 C9 122.2(8) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
O18 C12 Tb3 62.4(3) . 7_556 ?
O18 C12 O19 120.4(6) . . ?
O18 C12 C11 120.5(6) . . ?
O19 C12 Tb3 58.4(3) . 7_556 ?
O19 C12 C11 119.1(6) . . ?
C11 C12 Tb3 171.9(5) . 7_556 ?
O9 C13 O10 122.3(6) . . ?
O9 C13 O11 116.3(6) . . ?
O10 C13 O11 121.5(6) . . ?
O15 C14 H14A 116.9 . . ?
O15 C14 C15 126.1(7) . . ?
C15 C14 H14A 116.9 . . ?
C20 C15 C14 122.4(4) . . ?
C20 C15 C16 120.0 . . ?
C16 C15 C14 117.6(4) . . ?
O16 C20 C15 121.8(4) . . ?
O16 C20 C19 118.2(4) . . ?
C19 C20 C15 120.0 . . ?
O17 C19 C20 115.4(4) . . ?
O17 C19 C18 124.5(4) . . ?
C18 C19 C20 120.0 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
O17 C21 H21A 109.5 . . ?
O17 C21 H21B 109.5 . . ?
O17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O38 C22 H22A 109.5 . . ?
O38 C22 H22B 109.5 . . ?
O38 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O37 C28 C27 121.9(4) . . ?
O37 C28 C29 118.1(4) . . ?
C27 C28 C29 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 C30 121.8(5) . . ?
C26 C27 C30 118.1(5) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C25 C24 C29 120.0 . . ?
C29 C24 H24 120.0 . . ?
O38 C29 C28 117.2(4) . . ?
O38 C29 C24 122.8(4) . . ?
C24 C29 C28 120.0 . . ?
N2 C30 C27 127.5(7) . . ?
N2 C30 H30 116.2 . . ?
C27 C30 H30 116.2 . . ?
N2 C31 H31A 109.5 . . ?
N2 C31 H31B 109.5 . . ?
N2 C31 C32 110.9(6) . . ?
H31A C31 H31B 108.1 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C31 C32 H32A 108.3 . . ?
C31 C32 H32B 108.3 . . ?
H32A C32 H32B 107.4 . . ?
C33 C32 C31 115.9(6) . . ?
C33 C32 H32A 108.3 . . ?
C33 C32 H32B 108.3 . . ?
N1 C33 C32 109.6(7) . . ?
N1 C33 H33 106.3 . . ?
N1 C33 C34 117.0(7) . . ?
C32 C33 H33 106.3 . . ?
C34 C33 C32 110.7(7) . . ?
C34 C33 H33 106.3 . . ?
C33 C34 H34A 108.5 . . ?
C33 C34 H34B 108.5 . . ?
C33 C34 C35 115.0(8) . . ?
H34A C34 H34B 107.5 . . ?
C35 C34 H34A 108.5 . . ?
C35 C34 H34B 108.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N1 C36 H36 116.6 . . ?
N1 C36 C37 126.8(6) . . ?
C37 C36 H36 116.6 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C38 H38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C37 C36 116.2(4) . . ?
C43 C37 C36 123.8(4) . . ?
C43 C37 C38 120.0 . . ?
O27 C43 C37 122.0(3) . . ?
O27 C43 C41 117.9(3) . . ?
C37 C43 C41 120.0 . . ?
O28 C41 C43 114.0(4) . . ?
O28 C41 C40 125.7(4) . . ?
C40 C41 C43 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40 120.0 . . ?
O28 C42 H42A 109.5 . . ?
O28 C42 H42B 109.5 . . ?
O28 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O29 C44 O30 120.4(6) . . ?
O29 C44 C45 119.1(8) . . ?
O30 C44 C45 120.4(9) . . ?
C44 C45 H45A 109.3 . . ?
C44 C45 H45B 110.0 . . ?
C44 C45 H45C 109.1 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O31 C46 C47 119.0(7) . . ?
O32 C46 O31 119.3(7) . . ?
O32 C46 C47 121.6(8) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
O33 C49 C48 115.9(7) . . ?
O34 C49 O33 126.5(7) . . ?
O34 C49 C48 117.7(7) . . ?
O39 C50 Tb1 61.6(4) . 7_556 ?
O39 C50 C51 121.2(7) . . ?
O40 C50 Tb1 57.3(4) . 7_556 ?
O40 C50 O39 118.9(7) . . ?
O40 C50 C51 120.0(7) . . ?
C51 C50 Tb1 176.5(5) . 7_556 ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
O21 C53 C52 119.5(7) . . ?
O22 C53 O21 119.3(7) . . ?
O22 C53 C52 121.1(7) . . ?
O20 C54 O25 121.2(6) . . ?
O20 C54 O26 124.6(5) . . ?
O26 C54 O25 114.2(6) . . ?
O35 C55 C56 118.5(8) . . ?
O36 C55 O35 121.1(7) . . ?
O36 C55 C56 120.2(8) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
O23 C58 O24 119.6(6) . . ?
O23 C58 C57 120.9(7) . . ?
O24 C58 C57 119.5(7) . . ?
H42D O42 H42E 104.6 . . ?
H43A O43 H43B 104.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O1 2.455(6) . ?
Tb1 O2 2.467(5) . ?
Tb1 O3 2.434(5) . ?
Tb1 O5 2.459(5) . ?
Tb1 O6 2.591(4) . ?
Tb1 O7 2.363(5) . ?
Tb1 O9 2.392(4) . ?
Tb1 O39 2.583(4) 7_556 ?
Tb1 O40 2.490(5) 7_556 ?
Tb2 O6 2.458(4) . ?
Tb2 O8 2.338(5) . ?
Tb2 O9 2.533(4) . ?
Tb2 O11 2.486(4) . ?
Tb2 O12 2.441(4) . ?
Tb2 O14 2.507(4) . ?
Tb2 O15 2.479(5) . ?
Tb2 O16 2.445(4) . ?
Tb2 O41 2.491(5) . ?
Tb3 O10 2.472(4) 7_556 ?
Tb3 O11 2.378(4) . ?
Tb3 O14 2.364(4) . ?
Tb3 O18 2.625(4) 7_556 ?
Tb3 O19 2.397(4) . ?
Tb3 O19 2.536(4) 7_556 ?
Tb3 O23 2.479(5) . ?
Tb3 O24 2.572(4) . ?
Tb3 O25 2.334(4) . ?
Tb4 O12 2.515(4) . ?
Tb4 O13 2.524(5) . ?
Tb4 O14 2.391(4) . ?
Tb4 O16 2.390(4) . ?
Tb4 O17 2.649(5) . ?
Tb4 O18 2.497(4) 7_556 ?
Tb4 O20 2.603(4) . ?
Tb4 O21 2.347(4) . ?
Tb4 O37 2.373(4) . ?
Tb5 O3 2.481(4) 7_556 ?
Tb5 O4 2.503(5) 7_556 ?
Tb5 O10 2.679(4) 7_556 ?
Tb5 O24 2.501(4) . ?
Tb5 O25 2.423(4) . ?
Tb5 O26 2.531(4) . ?
Tb5 O31 2.388(4) . ?
Tb5 O33 2.345(4) . ?
Tb5 O39 2.418(5) . ?
Tb6 O20 2.455(4) . ?
Tb6 O21 2.728(5) . ?
Tb6 O22 2.475(5) . ?
Tb6 O27 2.345(4) . ?
Tb6 O35 2.503(5) . ?
Tb6 O36 2.451(5) . ?
Tb6 O37 2.407(4) . ?
Tb6 N1 2.578(5) . ?
Tb6 N2 2.525(6) . ?
Tb7 O26 2.380(4) . ?
Tb7 O27 2.395(4) . ?
Tb7 O28 2.613(5) . ?
Tb7 O29 2.445(4) . ?
Tb7 O30 2.411(5) . ?
Tb7 O31 2.691(5) . ?
Tb7 O32 2.469(5) . ?
Tb7 O34 2.402(5) . ?
Tb7 O35 2.469(5) . ?
O1 C2 1.194(13) . ?
O2 C2 1.262(12) . ?
O3 Tb5 2.481(4) 7_556 ?
O3 C6 1.270(8) . ?
O4 Tb5 2.503(5) 7_556 ?
O4 C6 1.253(8) . ?
O5 C4 1.229(9) . ?
O6 C4 1.256(8) . ?
O7 C8 1.266(8) . ?
O8 C8 1.228(8) . ?
O9 C13 1.273(7) . ?
O10 Tb3 2.472(4) 7_556 ?
O10 Tb5 2.679(4) 7_556 ?
O10 C13 1.283(7) . ?
O11 C13 1.291(7) . ?
O12 C10 1.267(8) . ?
O13 C10 1.252(8) . ?
O14 H14 1.0000 . ?
O15 C14 1.218(8) . ?
O16 C20 1.326(5) . ?
O17 C19 1.361(6) . ?
O17 C21 1.397(9) . ?
O18 Tb3 2.625(4) 7_556 ?
O18 Tb4 2.497(4) 7_556 ?
O18 C12 1.248(7) . ?
O19 Tb3 2.536(4) 7_556 ?
O19 C12 1.260(7) . ?
O20 C54 1.259(7) . ?
O21 C53 1.273(8) . ?
O22 C53 1.243(8) . ?
O23 C58 1.240(8) . ?
O24 C58 1.276(8) . ?
O25 C54 1.289(7) . ?
O26 C54 1.271(7) . ?
O27 C43 1.361(5) . ?
O28 C41 1.365(6) . ?
O28 C42 1.426(8) . ?
O29 C44 1.236(9) . ?
O30 C44 1.259(9) . ?
O31 C46 1.284(8) . ?
O32 C46 1.234(8) . ?
O33 C49 1.250(8) . ?
O34 C49 1.237(8) . ?
O35 C55 1.281(8) . ?
O36 C55 1.243(9) . ?
O37 C28 1.338(5) . ?
O38 C22 1.405(11) . ?
O38 C29 1.367(6) . ?
O39 Tb1 2.583(4) 7_556 ?
O39 C50 1.272(8) . ?
O40 Tb1 2.490(5) 7_556 ?
O40 C50 1.247(8) . ?
O41 H41A 0.9151 . ?
O41 H41B 0.9184 . ?
N1 C33 1.488(9) . ?
N1 C36 1.276(9) . ?
N2 C30 1.272(10) . ?
N2 C31 1.453(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.564(12) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C4 1.522(10) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C6 1.499(10) . ?
C6 Tb5 2.891(7) 7_556 ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C8 1.482(10) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C10 1.462(10) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C12 1.495(10) . ?
C12 Tb3 2.958(7) 7_556 ?
C14 H14A 0.9500 . ?
C14 C15 1.462(10) . ?
C15 C20 1.3900 . ?
C15 C16 1.3900 . ?
C20 C19 1.3900 . ?
C19 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C16 1.3900 . ?
C16 H16 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C28 C27 1.3900 . ?
C28 C29 1.3900 . ?
C27 C26 1.3900 . ?
C27 C30 1.450(10) . ?
C26 H26 0.9500 . ?
C26 C25 1.3900 . ?
C25 H25 0.9500 . ?
C25 C24 1.3900 . ?
C24 H24 0.9500 . ?
C24 C29 1.3900 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.531(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.497(11) . ?
C33 H33 1.0000 . ?
C33 C34 1.498(11) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.549(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C37 1.457(9) . ?
C39 H39 0.9500 . ?
C39 C38 1.3900 . ?
C39 C40 1.3900 . ?
C38 H38 0.9500 . ?
C38 C37 1.3900 . ?
C37 C43 1.3900 . ?
C43 C41 1.3900 . ?
C41 C40 1.3900 . ?
C40 H40 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C44 C45 1.493(10) . ?
C45 H45A 0.9602 . ?
C45 H45B 0.9599 . ?
C45 H45C 0.9599 . ?
C46 C47 1.474(11) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 C49 1.507(11) . ?
C50 Tb1 2.932(7) 7_556 ?
C50 C51 1.482(10) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C53 1.486(11) . ?
C55 C56 1.505(11) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57 C58 1.479(10) . ?
O42 H42D 0.8483 . ?
O42 H42E 0.8496 . ?
O43 H43A 0.8495 . ?
O43 H43B 0.8476 . ?
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
Tb1 O1 C2 O2 0.2(11) . . . . ?
Tb1 O1 C2 C1 179.6(8) . . . . ?
Tb1 O2 C2 O1 -0.2(11) . . . . ?
Tb1 O2 C2 C1 -179.6(8) . . . . ?
Tb1 O3 C6 Tb5 167.1(10) . . . 7_556 ?
Tb1 O3 C6 O4 165.2(6) . . . . ?
Tb1 O3 C6 C5 -16.4(13) . . . . ?
Tb1 O5 C4 O6 2.9(8) . . . . ?
Tb1 O5 C4 C3 -175.5(7) . . . . ?
Tb1 O6 C4 O5 -2.7(8) . . . . ?
Tb1 O6 C4 C3 175.7(7) . . . . ?
Tb1 O7 C8 O8 8.6(11) . . . . ?
Tb1 O7 C8 C7 -173.0(5) . . . . ?
Tb1 O9 C13 O10 53.7(9) . . . . ?
Tb1 O9 C13 O11 -124.7(5) . . . . ?
Tb1 O39 C50 O40 3.0(6) 7_556 . . . ?
Tb1 O39 C50 C51 -177.6(5) 7_556 . . . ?
Tb1 O40 C50 O39 -3.2(6) 7_556 . . . ?
Tb1 O40 C50 C51 177.4(5) 7_556 . . . ?
Tb2 O6 C4 O5 137.7(9) . . . . ?
Tb2 O6 C4 C3 -43.9(17) . . . . ?
Tb2 O8 C8 O7 -2.1(12) . . . . ?
Tb2 O8 C8 C7 179.5(6) . . . . ?
Tb2 O9 C13 O10 -173.3(5) . . . . ?
Tb2 O9 C13 O11 8.3(5) . . . . ?
Tb2 O11 C13 O9 -8.5(6) . . . . ?
Tb2 O11 C13 O10 173.1(5) . . . . ?
Tb2 O12 C10 O13 122.3(8) . . . . ?
Tb2 O12 C10 C9 -60.6(11) . . . . ?
Tb2 O15 C14 C15 -18.1(11) . . . . ?
Tb2 O16 C20 C15 45.5(6) . . . . ?
Tb2 O16 C20 C19 -134.3(3) . . . . ?
Tb3 O10 C13 O9 156.7(4) 7_556 . . . ?
Tb3 O10 C13 O11 -25.0(9) 7_556 . . . ?
Tb3 O11 C13 O9 -147.9(5) . . . . ?
Tb3 O11 C13 O10 33.7(10) . . . . ?
Tb3 O18 C12 O19 -7.6(6) 7_556 . . . ?
Tb3 O18 C12 C11 171.4(6) 7_556 . . . ?
Tb3 O19 C12 Tb3 151.7(10) . . . 7_556 ?
Tb3 O19 C12 O18 159.6(6) . . . . ?
Tb3 O19 C12 O18 7.9(6) 7_556 . . . ?
Tb3 O19 C12 C11 -171.1(6) 7_556 . . . ?
Tb3 O19 C12 C11 -19.4(13) . . . . ?
Tb3 O23 C58 O24 -1.0(6) . . . . ?
Tb3 O23 C58 C57 -179.3(5) . . . . ?
Tb3 O24 C58 O23 1.0(6) . . . . ?
Tb3 O24 C58 C57 179.3(5) . . . . ?
Tb3 O25 C54 O20 20.7(11) . . . . ?
Tb3 O25 C54 O26 -158.2(5) . . . . ?
Tb4 O12 C10 O13 8.8(7) . . . . ?
Tb4 O12 C10 C9 -174.1(7) . . . . ?
Tb4 O13 C10 O12 -8.8(7) . . . . ?
Tb4 O13 C10 C9 174.2(7) . . . . ?
Tb4 O16 C20 C15 -165.8(3) . . . . ?
Tb4 O16 C20 C19 14.5(6) . . . . ?
Tb4 O17 C19 C20 -6.8(5) . . . . ?
Tb4 O17 C19 C18 169.7(3) . . . . ?
Tb4 O18 C12 Tb3 109.9(5) 7_556 . . 7_556 ?
Tb4 O18 C12 O19 102.3(7) 7_556 . . . ?
Tb4 O18 C12 C11 -78.7(8) 7_556 . . . ?
Tb4 O20 C54 O25 1.2(8) . . . . ?
Tb4 O20 C54 O26 -180.0(4) . . . . ?
Tb4 O21 C53 O22 -107.2(8) . . . . ?
Tb4 O21 C53 C52 70.8(11) . . . . ?
Tb4 O37 C28 C27 -96.9(4) . . . . ?
Tb4 O37 C28 C29 80.9(5) . . . . ?
Tb5 O3 C6 O4 -1.9(7) 7_556 . . . ?
Tb5 O3 C6 C5 176.5(6) 7_556 . . . ?
Tb5 O4 C6 O3 1.8(7) 7_556 . . . ?
Tb5 O4 C6 C5 -176.5(6) 7_556 . . . ?
Tb5 O10 C13 O9 4.2(8) 7_556 . . . ?
Tb5 O10 C13 O11 -177.5(4) 7_556 . . . ?
Tb5 O24 C58 O23 107.7(7) . . . . ?
Tb5 O24 C58 C57 -74.0(8) . . . . ?
Tb5 O25 C54 O20 171.2(5) . . . . ?
Tb5 O25 C54 O26 -7.6(6) . . . . ?
Tb5 O26 C54 O20 -171.6(5) . . . . ?
Tb5 O26 C54 O25 7.2(5) . . . . ?
Tb5 O31 C46 O32 -143.5(9) . . . . ?
Tb5 O31 C46 C47 34.1(17) . . . . ?
Tb5 O33 C49 O34 26.8(14) . . . . ?
Tb5 O33 C49 C48 -154.8(8) . . . . ?
Tb5 O39 C50 Tb1 -131.6(6) . . . 7_556 ?
Tb5 O39 C50 O40 -128.6(6) . . . . ?
Tb5 O39 C50 C51 50.8(10) . . . . ?
Tb6 O20 C54 O25 148.6(4) . . . . ?
Tb6 O20 C54 O26 -32.6(8) . . . . ?
Tb6 O21 C53 O22 -6.5(6) . . . . ?
Tb6 O21 C53 C52 171.4(7) . . . . ?
Tb6 O22 C53 O21 7.4(7) . . . . ?
Tb6 O22 C53 C52 -170.6(6) . . . . ?
Tb6 O27 C43 C37 47.9(5) . . . . ?
Tb6 O27 C43 C41 -130.9(3) . . . . ?
Tb6 O35 C55 O36 -7.0(7) . . . . ?
Tb6 O35 C55 C56 168.7(7) . . . . ?
Tb6 O36 C55 O35 7.2(7) . . . . ?
Tb6 O36 C55 C56 -168.5(7) . . . . ?
Tb6 O37 C28 C27 58.0(5) . . . . ?
Tb6 O37 C28 C29 -124.2(3) . . . . ?
Tb6 N1 C33 C32 -80.4(7) . . . . ?
Tb6 N1 C33 C34 152.6(6) . . . . ?
Tb6 N1 C36 C37 -11.4(11) . . . . ?
Tb6 N2 C30 C27 -2.0(12) . . . . ?
Tb6 N2 C31 C32 -84.2(7) . . . . ?
Tb7 O26 C54 O20 52.9(10) . . . . ?
Tb7 O26 C54 O25 -128.3(5) . . . . ?
Tb7 O27 C43 C37 -145.4(3) . . . . ?
Tb7 O27 C43 C41 35.8(4) . . . . ?
Tb7 O28 C41 C43 -20.2(4) . . . . ?
Tb7 O28 C41 C40 152.8(3) . . . . ?
Tb7 O29 C44 O30 11.3(8) . . . . ?
Tb7 O29 C44 C45 -165.6(7) . . . . ?
Tb7 O30 C44 O29 -11.4(8) . . . . ?
Tb7 O30 C44 C45 165.4(7) . . . . ?
Tb7 O31 C46 O32 -9.3(7) . . . . ?
Tb7 O31 C46 C47 168.3(8) . . . . ?
Tb7 O32 C46 O31 10.3(8) . . . . ?
Tb7 O32 C46 C47 -167.2(8) . . . . ?
Tb7 O34 C49 O33 13.6(13) . . . . ?
Tb7 O34 C49 C48 -164.7(7) . . . . ?
Tb7 O35 C55 O36 106.4(8) . . . . ?
Tb7 O35 C55 C56 -77.9(9) . . . . ?
O15 C14 C15 C20 -15.1(11) . . . . ?
O15 C14 C15 C16 165.4(7) . . . . ?
O16 C20 C19 O17 -3.5(5) . . . . ?
O16 C20 C19 C18 179.8(5) . . . . ?
O17 C19 C18 C17 -176.4(6) . . . . ?
O27 C43 C41 O28 -7.7(5) . . . . ?
O27 C43 C41 C40 178.9(5) . . . . ?
O28 C41 C40 C39 -172.7(5) . . . . ?
O37 C28 C27 C26 177.8(5) . . . . ?
O37 C28 C27 C30 -6.9(7) . . . . ?
O37 C28 C29 O38 2.2(6) . . . . ?
O37 C28 C29 C24 -177.9(5) . . . . ?
N1 C33 C34 C35 -58.8(13) . . . . ?
N1 C36 C37 C38 162.1(7) . . . . ?
N1 C36 C37 C43 -19.1(10) . . . . ?
N2 C31 C32 C33 36.0(10) . . . . ?
C14 C15 C20 O16 0.7(7) . . . . ?
C14 C15 C20 C19 -179.5(6) . . . . ?
C14 C15 C16 C17 179.6(6) . . . . ?
C15 C20 C19 O17 176.7(5) . . . . ?
C15 C20 C19 C18 0.0 . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C20 C19 C18 C17 0.0 . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C18 C17 C16 C15 0.0 . . . . ?
C16 C15 C20 O16 -179.7(5) . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C21 O17 C19 C20 167.7(6) . . . . ?
C21 O17 C19 C18 -15.7(8) . . . . ?
C22 O38 C29 C28 168.8(8) . . . . ?
C22 O38 C29 C24 -11.1(10) . . . . ?
C28 C27 C26 C25 0.0 . . . . ?
C28 C27 C30 N2 -22.4(11) . . . . ?
C27 C28 C29 O38 -179.9(6) . . . . ?
C27 C28 C29 C24 0.0 . . . . ?
C27 C26 C25 C24 0.0 . . . . ?
C26 C27 C30 N2 153.0(7) . . . . ?
C26 C25 C24 C29 0.0 . . . . ?
C25 C24 C29 O38 179.9(6) . . . . ?
C25 C24 C29 C28 0.0 . . . . ?
C29 C28 C27 C26 0.0 . . . . ?
C29 C28 C27 C30 175.4(6) . . . . ?
C30 N2 C31 C32 92.6(9) . . . . ?
C30 C27 C26 C25 -175.5(6) . . . . ?
C31 N2 C30 C27 -178.3(7) . . . . ?
C31 C32 C33 N1 47.9(9) . . . . ?
C31 C32 C33 C34 178.3(8) . . . . ?
C32 C33 C34 C35 174.8(9) . . . . ?
C33 N1 C36 C37 174.7(7) . . . . ?
C36 N1 C33 C32 94.1(8) . . . . ?
C36 N1 C33 C34 -32.9(11) . . . . ?
C36 C37 C43 O27 2.4(6) . . . . ?
C36 C37 C43 C41 -178.8(6) . . . . ?
C39 C38 C37 C36 178.8(5) . . . . ?
C39 C38 C37 C43 0.0 . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C38 C37 C43 O27 -178.8(5) . . . . ?
C38 C37 C43 C41 0.0 . . . . ?
C37 C43 C41 O28 173.5(4) . . . . ?
C37 C43 C41 C40 0.0 . . . . ?
C43 C41 C40 C39 0.0 . . . . ?
C40 C39 C38 C37 0.0 . . . . ?
C42 O28 C41 C43 174.6(4) . . . . ?
C42 O28 C41 C40 -12.4(7) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.088 -0.716 3411.3 1155.6 ?
2 0.250 0.107 0.190 26.3 0.0 ?
3 0.250 0.393 0.810 26.3 0.0 ?
4 0.250 0.607 0.310 26.3 0.0 ?
5 0.250 0.893 0.690 26.3 0.0 ?
6 0.500 -0.030 -0.549 3411.3 1155.6 ?
7 0.750 0.107 0.310 26.3 0.0 ?
8 0.750 0.393 0.690 26.3 0.0 ?
9 0.750 0.607 0.190 26.3 0.0 ?
10 0.750 0.893 0.810 26.3 0.0 ?
