#------------------------------------------------------------------------------
#$Date: 2023-07-07 01:54:56 +0300 (Fri, 07 Jul 2023) $
#$Revision: 285073 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/34/7713411.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_7713411
loop_
_publ_author_name
'Kumar, Pawan'
'Kalita, Pankaj'
'Palacios, Maria A.'
'Kumar, Vierandra'
'Acharya, Joydev'
'Colacio, Enrique'
'Chandrasekhar, Vadapalli'
_publ_section_title
;
 Synthesis, Structures and Magnetic studies of Hexanuclear Lanthanide
 Complexes: SMM behavior in DyIII analogue and MCE properties in the GdIII
 analogue
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01489D
_journal_year                    2023
_chemical_formula_moiety
'C92 H96 F12 N16 O26 Tb6, 2(N O3), 2(C H4 O), 2(H2 O)'
_chemical_formula_sum            'C94 H108 F12 N18 O36 Tb6'
_chemical_formula_weight         3247.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-11
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-06-19 deposited with the CCDC.	2023-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.002(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.8617(3)
_cell_length_b                   20.3171(4)
_cell_length_c                   19.5374(4)
_cell_measurement_reflns_used    30897
_cell_measurement_temperature    219.99(10)
_cell_measurement_theta_max      28.6550
_cell_measurement_theta_min      2.7580
_cell_volume                     5841.8(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      219.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00 -16.00   0.50  101.11    --    7.10 -38.00 114.00   50
  2  ω     25.00  50.00   0.50  101.11    --    7.10  38.00 -90.00   50
  3  ω     16.00  41.00   0.50  101.11    --   -7.50  38.00 -90.00   50
  4  ω    -32.00  -7.00   0.50  101.11    --   -7.50 -38.00 114.00   50
  5  ω     65.00  95.00   0.50  101.11    --    7.10  77.00 150.00   60
  6  ω     51.00  83.00   0.50  101.11    --    7.10  77.00 -60.00   64
  7  ω     50.00  95.00   0.50  101.11    --    7.10  77.00  90.00   90
  8  ω    -33.00  90.00   0.50  101.11    --    7.10  38.00  90.00  246
  9  ω    -31.00  20.00   0.50  101.11    --   -7.50 -82.00   0.00  102
 10  ω    -46.00 -20.00   0.50  101.11    --   -7.50 -82.00-150.00   52
 11  ω     -8.00  33.00   0.50  101.11    --   -7.50 -82.00  90.00   82
 12  ω    -47.00 -22.00   0.50  101.11    --   -7.50 -82.00  90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0176495000
_diffrn_orient_matrix_UB_12      -0.0161394000
_diffrn_orient_matrix_UB_13      -0.0274576000
_diffrn_orient_matrix_UB_21      0.0425745000
_diffrn_orient_matrix_UB_22      -0.0034779000
_diffrn_orient_matrix_UB_23      0.0211086000
_diffrn_orient_matrix_UB_31      -0.0140706000
_diffrn_orient_matrix_UB_32      -0.0307677000
_diffrn_orient_matrix_UB_33      0.0120162000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            76499
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.922
_diffrn_reflns_theta_min         2.558
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.687
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_description       block
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.671
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     809
_refine_ls_number_reflns         13851
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0449P)²+28.3292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1089
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11016
_reflns_number_total             13851
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01489d2.cif
_cod_data_source_block           aj1920
_cod_database_code               7713411
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O F Tb '
_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   0.782
_shelx_estimated_absorpt_t_min   0.666
_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
 C1A-F3 \\sim C1A-F4 \\sim C1A-F5
 with sigma of 0.02
 C1C-F7 \\sim C1C-F8 \\sim C1C-F9
 with sigma of 0.02
 C1D-F10 \\sim C1D-F11 \\sim C1D-F12
 with sigma of 0.02
 C1B-F1 \\sim C1B-F2 \\sim C1B-F6
 with sigma of 0.02
 F10-F11 \\sim F11-F12 \\sim F12-F10
 with sigma of 0.03
 F3-F4 \\sim F4-F5 \\sim F5-F3
 with sigma of 0.03
 F1-F2 \\sim F2-F6 \\sim F6-F1
 with sigma of 0.03
 F7-F8 \\sim F8-F9 \\sim F9-F7
 with sigma of 0.03
3. Rigid body (RIGU) restrains
 C1D, F10, F11, F12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1, F2, F6, C1B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F3, F4, F5, C1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=Sof(F7)=Sof(F8)=Sof(F9)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F6)=Sof(H1CA)=Sof(H1CB)=Sof(H1CC)=FVAR(1)
 Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(F10)=Sof(F11)=Sof(F12)=1-FVAR(2)
 Sof(F3)=Sof(F4)=Sof(F5)=Sof(H1DA)=Sof(H1DB)=Sof(H1DC)=FVAR(2)
5.a Riding coordinates:
 C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC), C1C(H1CA,H1CB,H1CC), C1D(H1DA,H1DB,
 H1DC), O18(H18C,H18D)
5.b Rotating group:
 O13(H13A,H13B)
5.c Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,
 H18B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B),
 C36(H36A,H36B)
5.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3A), C4(H4), C5(H5), C7(H7A), C10(H10), C11(H11), C12(H12),
 C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C28(H28), C29(H29), C30(H30),
  C38(H38), C41(H41)
5.e Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C)
5.f Idealised tetrahedral OH refined as rotating group:
 O3(H3), O7(H7), O17(H17)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.502
_oxdiff_exptl_absorpt_empirical_full_min 0.709
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.48739(2) 0.58866(2) 0.53213(2) 0.03130(7) Uani 1 1 d . . . . .
Tb2 Tb 0.22542(2) 0.75061(2) 0.64068(2) 0.03292(7) Uani 1 1 d . . . . .
Tb3 Tb 0.29660(2) 0.61307(2) 0.76604(2) 0.03149(7) Uani 1 1 d . . . . .
F1 F 0.4107(13) 0.4878(8) 0.9745(7) 0.215(9) Uani 0.536(9) 1 d D . P A 1
F2 F 0.3902(11) 0.3965(7) 0.9382(6) 0.158(7) Uani 0.536(9) 1 d D . P A 1
F3 F 0.1065(7) 1.0058(4) 0.5517(5) 0.147(4) Uani 0.755(9) 1 d D . P B 1
F4 F 0.0263(6) 0.9268(6) 0.5486(9) 0.238(8) Uani 0.755(9) 1 d D . P B 1
F5 F 0.1013(9) 0.9429(6) 0.4721(4) 0.200(7) Uani 0.755(9) 1 d D . P B 1
F6 F 0.2946(10) 0.4415(11) 0.9819(6) 0.202(9) Uani 0.536(9) 1 d D . P A 1
O1 O 0.6040(3) 0.6641(2) 0.5515(2) 0.0489(11) Uani 1 1 d . . . . .
O2 O 0.3492(3) 0.62927(18) 0.47717(19) 0.0365(8) Uani 1 1 d . . . . .
O3 O 0.1602(3) 0.8103(2) 0.7284(3) 0.0515(11) Uani 1 1 d . . . . .
H3 H 0.174437 0.849638 0.733811 0.077 Uiso 1 1 calc R U . . .
O4 O 0.1916(2) 0.64572(18) 0.67411(19) 0.0345(8) Uani 1 1 d . . . . .
O5 O 0.4062(2) 0.49442(17) 0.48481(18) 0.0322(8) Uani 1 1 d . . . . .
O6 O 0.5419(3) 0.5742(2) 0.6500(2) 0.0387(9) Uani 1 1 d . . . . .
O7 O 0.1683(3) 0.6320(2) 0.8286(2) 0.0493(11) Uani 1 1 d . . . . .
H7 H 0.117146 0.614803 0.822023 0.074 Uiso 1 1 calc R U . . .
O8 O 0.3245(2) 0.71904(18) 0.73544(18) 0.0331(8) Uani 1 1 d . . . . .
O9 O 0.3272(3) 0.84030(19) 0.6506(2) 0.0447(10) Uani 1 1 d . . . . .
O10 O 0.1581(3) 0.8407(2) 0.5742(2) 0.0542(11) Uani 1 1 d . . . . .
O11 O 0.3370(3) 0.5364(2) 0.8585(2) 0.0491(10) Uani 1 1 d . . . . .
O12 O 0.2150(3) 0.51545(19) 0.7406(2) 0.0398(9) Uani 1 1 d . . . . .
O13 O 0.5141(4) 0.6168(3) 0.4165(3) 0.0642(14) Uani 1 1 d . . . . .
H13A H 0.559886 0.639264 0.404231 0.096 Uiso 1 1 d R U . . .
H13B H 0.480127 0.606983 0.377200 0.096 Uiso 1 1 d R U . . .
N1 N 0.4285(3) 0.6925(2) 0.5807(2) 0.0327(9) Uani 1 1 d . . . . .
N2 N 0.3341(3) 0.7021(2) 0.5658(2) 0.0321(9) Uani 1 1 d . . . . .
N3 N 0.1518(3) 0.7010(2) 0.5281(2) 0.0383(10) Uani 1 1 d . . . . .
N4 N 0.0492(3) 0.7362(3) 0.6303(3) 0.0440(12) Uani 1 1 d . . . . .
N5 N 0.3756(3) 0.5523(2) 0.6117(2) 0.0304(9) Uani 1 1 d . . . . .
N6 N 0.3990(3) 0.5727(2) 0.6813(2) 0.0307(9) Uani 1 1 d . . . . .
N7 N 0.4649(3) 0.6233(2) 0.8058(2) 0.0360(10) Uani 1 1 d . . . . .
N8 N 0.3380(4) 0.6827(2) 0.8776(2) 0.0404(11) Uani 1 1 d . . . . .
C1 C 0.6309(4) 0.6989(3) 0.6079(4) 0.0483(15) Uani 1 1 d . . . . .
C1A C 0.1012(7) 0.9443(4) 0.5354(5) 0.083(2) Uani 1 1 d D . . . .
H1AA H 0.042962 0.923497 0.537859 0.125 Uiso 0.245(9) 1 d R U P B 2
H1AB H 0.109942 0.949287 0.487459 0.125 Uiso 0.245(9) 1 d R U P B 2
H1AC H 0.102432 0.987247 0.557229 0.125 Uiso 0.245(9) 1 d R U P B 2
C1B C 0.3538(7) 0.4525(4) 0.9414(4) 0.086(3) Uani 1 1 d D . . . .
H1BA H 0.306382 0.439047 0.967860 0.128 Uiso 0.464(9) 1 d R U P A 2
H1BB H 0.391342 0.485947 0.966830 0.128 Uiso 0.464(9) 1 d R U P A 2
H1BC H 0.391062 0.414817 0.933580 0.128 Uiso 0.464(9) 1 d R U P A 2
C1C C 0.1389(6) 0.4152(4) 0.7255(5) 0.076(3) Uani 1 1 d D . . . .
H1CA H 0.138887 0.372689 0.748046 0.114 Uiso 0.536(9) 1 d R U P A 1
H1CB H 0.157677 0.409899 0.680226 0.114 Uiso 0.536(9) 1 d R U P A 1
H1CC H 0.078267 0.433809 0.720536 0.114 Uiso 0.536(9) 1 d R U P A 1
C1D C 0.4155(7) 0.9365(4) 0.6505(6) 0.090(3) Uani 1 1 d D . . . .
H1DA H 0.412354 0.983694 0.642917 0.135 Uiso 0.755(9) 1 d R U P B 1
H1DB H 0.471764 0.919684 0.637397 0.135 Uiso 0.755(9) 1 d R U P B 1
H1DC H 0.413464 0.927244 0.698927 0.135 Uiso 0.755(9) 1 d R U P B 1
C2 C 0.7237(5) 0.7029(4) 0.6352(5) 0.065(2) Uani 1 1 d . . . . .
H2 H 0.767008 0.680958 0.612835 0.078 Uiso 1 1 calc R U . . .
C3 C 0.7519(5) 0.7390(4) 0.6949(5) 0.074(2) Uani 1 1 d . . . . .
H3A H 0.813758 0.738757 0.713505 0.088 Uiso 1 1 calc R U . . .
C4 C 0.6921(5) 0.7749(4) 0.7275(5) 0.071(2) Uani 1 1 d . . . . .
H4 H 0.712483 0.800227 0.766931 0.085 Uiso 1 1 calc R U . . .
C5 C 0.6025(5) 0.7729(3) 0.7010(4) 0.0564(17) Uani 1 1 d . . . . .
H5 H 0.561345 0.798242 0.722338 0.068 Uiso 1 1 calc R U . . .
C6 C 0.5683(4) 0.7342(3) 0.6428(4) 0.0452(14) Uani 1 1 d . . . . .
C7 C 0.4723(4) 0.7343(3) 0.6215(3) 0.0413(13) Uani 1 1 d . . . . .
H7A H 0.438488 0.768017 0.638888 0.050 Uiso 1 1 calc R U . . .
C8 C 0.3024(4) 0.6655(3) 0.5115(3) 0.0328(11) Uani 1 1 d . . . . .
C9 C 0.2026(4) 0.6668(3) 0.4888(3) 0.0359(12) Uani 1 1 d . . . . .
C10 C 0.1655(5) 0.6324(3) 0.4308(3) 0.0464(14) Uani 1 1 d . . . . .
H10 H 0.202932 0.610056 0.403422 0.056 Uiso 1 1 calc R U . . .
C11 C 0.0727(5) 0.6316(4) 0.4139(3) 0.0546(17) Uani 1 1 d . . . . .
H11 H 0.045624 0.607818 0.375171 0.066 Uiso 1 1 calc R U . . .
C12 C 0.0199(5) 0.6657(4) 0.4536(3) 0.0559(18) Uani 1 1 d . . . . .
H12 H -0.043720 0.665709 0.442339 0.067 Uiso 1 1 calc R U . . .
C13 C 0.0613(4) 0.7002(3) 0.5110(3) 0.0459(14) Uani 1 1 d . . . . .
C14 C 0.0077(4) 0.7388(4) 0.5570(4) 0.0517(16) Uani 1 1 d . . . . .
H14A H 0.003841 0.784782 0.541682 0.062 Uiso 1 1 calc R U . . .
H14B H -0.054194 0.721204 0.552744 0.062 Uiso 1 1 calc R U . . .
C15 C 0.0102(4) 0.7903(4) 0.6675(4) 0.0532(17) Uani 1 1 d . . . . .
H15A H -0.052090 0.779057 0.674133 0.064 Uiso 1 1 calc R U . . .
H15B H 0.008225 0.830614 0.639817 0.064 Uiso 1 1 calc R U . . .
C16 C 0.0669(5) 0.8019(4) 0.7371(4) 0.0576(18) Uani 1 1 d . . . . .
H16A H 0.045184 0.841347 0.758646 0.069 Uiso 1 1 calc R U . . .
H16B H 0.060914 0.764357 0.767618 0.069 Uiso 1 1 calc R U . . .
C17 C 0.0327(4) 0.6712(3) 0.6624(4) 0.0508(16) Uani 1 1 d . . . . .
H17A H -0.027087 0.654604 0.642207 0.061 Uiso 1 1 calc R U . . .
H17B H 0.031949 0.677293 0.712021 0.061 Uiso 1 1 calc R U . . .
C18 C 0.1042(4) 0.6207(3) 0.6517(3) 0.0412(13) Uani 1 1 d . . . . .
H18A H 0.094509 0.580664 0.677657 0.049 Uiso 1 1 calc R U . . .
H18B H 0.098986 0.609207 0.602605 0.049 Uiso 1 1 calc R U . . .
C19 C 0.3155(4) 0.4860(3) 0.4761(3) 0.0343(11) Uani 1 1 d . . . . .
C20 C 0.2701(4) 0.4631(3) 0.4133(3) 0.0421(13) Uani 1 1 d . . . . .
H20 H 0.303158 0.454885 0.376536 0.051 Uiso 1 1 calc R U . . .
C21 C 0.1773(4) 0.4521(3) 0.4042(3) 0.0473(15) Uani 1 1 d . . . . .
H21 H 0.148336 0.437555 0.360990 0.057 Uiso 1 1 calc R U . . .
C22 C 0.1265(4) 0.4620(3) 0.4569(3) 0.0473(15) Uani 1 1 d . . . . .
H22 H 0.063561 0.454015 0.450386 0.057 Uiso 1 1 calc R U . . .
C23 C 0.1695(4) 0.4838(3) 0.5188(3) 0.0415(13) Uani 1 1 d . . . . .
H23 H 0.135422 0.489522 0.555446 0.050 Uiso 1 1 calc R U . . .
C24 C 0.2638(4) 0.4981(3) 0.5302(3) 0.0334(11) Uani 1 1 d . . . . .
C25 C 0.2987(4) 0.5233(3) 0.5977(3) 0.0329(11) Uani 1 1 d . . . . .
H25 H 0.262982 0.518129 0.633419 0.039 Uiso 1 1 calc R U . . .
C26 C 0.4876(4) 0.5833(3) 0.6932(3) 0.0327(11) Uani 1 1 d . . . . .
C27 C 0.5252(4) 0.6077(3) 0.7630(3) 0.0351(12) Uani 1 1 d . . . . .
C28 C 0.6171(4) 0.6158(3) 0.7811(3) 0.0495(15) Uani 1 1 d . . . . .
H28 H 0.657529 0.603937 0.750178 0.059 Uiso 1 1 calc R U . . .
C29 C 0.6495(5) 0.6416(4) 0.8452(4) 0.064(2) Uani 1 1 d . . . . .
H29 H 0.712192 0.647154 0.859058 0.077 Uiso 1 1 calc R U . . .
C30 C 0.5880(5) 0.6590(4) 0.8882(4) 0.0610(19) Uani 1 1 d . . . . .
H30 H 0.608331 0.677789 0.931543 0.073 Uiso 1 1 calc R U . . .
C31 C 0.4959(4) 0.6488(3) 0.8679(3) 0.0450(14) Uani 1 1 d . . . . .
C32 C 0.4261(5) 0.6641(4) 0.9148(3) 0.0506(16) Uani 1 1 d . . . . .
H32A H 0.418449 0.625364 0.943282 0.061 Uiso 1 1 calc R U . . .
H32B H 0.448816 0.700098 0.945822 0.061 Uiso 1 1 calc R U . . .
C33 C 0.2692(5) 0.6716(3) 0.9243(3) 0.0477(15) Uani 1 1 d . . . . .
H33A H 0.276696 0.704762 0.961054 0.057 Uiso 1 1 calc R U . . .
H33B H 0.279056 0.628189 0.945993 0.057 Uiso 1 1 calc R U . . .
C34 C 0.1740(5) 0.6751(3) 0.8867(3) 0.0516(16) Uani 1 1 d . . . . .
H34A H 0.130498 0.661681 0.917385 0.062 Uiso 1 1 calc R U . . .
H34B H 0.159770 0.720292 0.871260 0.062 Uiso 1 1 calc R U . . .
C35 C 0.3373(5) 0.7528(3) 0.8543(3) 0.0464(15) Uani 1 1 d . . . . .
H35A H 0.374782 0.779113 0.889433 0.056 Uiso 1 1 calc R U . . .
H35B H 0.275061 0.769756 0.849927 0.056 Uiso 1 1 calc R U . . .
C36 C 0.3728(4) 0.7605(3) 0.7860(3) 0.0394(13) Uani 1 1 d . . . . .
H36A H 0.366162 0.806458 0.770724 0.047 Uiso 1 1 calc R U . . .
H36B H 0.437577 0.749359 0.791591 0.047 Uiso 1 1 calc R U . . .
C37 C 0.3295(5) 0.8998(3) 0.6339(4) 0.0550(17) Uani 1 1 d . . . . .
C38 C 0.2539(6) 0.9329(3) 0.5980(4) 0.064(2) Uani 1 1 d . . . . .
H38 H 0.257969 0.978514 0.591206 0.077 Uiso 1 1 calc R U . . .
C39 C 0.1759(6) 0.9017(4) 0.5729(4) 0.0592(19) Uani 1 1 d . . . . .
C40 C 0.3116(6) 0.4809(3) 0.8732(3) 0.0555(17) Uani 1 1 d . . . . .
C41 C 0.2496(6) 0.4418(4) 0.8332(4) 0.070(2) Uani 1 1 d . . . . .
H41 H 0.236566 0.399992 0.850027 0.084 Uiso 1 1 calc R U . . .
C42 C 0.2049(5) 0.4614(3) 0.7683(4) 0.0499(15) Uani 1 1 d . . . . .
F7 F 0.0670(7) 0.4497(5) 0.7061(7) 0.111(5) Uani 0.464(9) 1 d D . P A 2
F8 F 0.1246(8) 0.3646(5) 0.7583(7) 0.103(5) Uani 0.464(9) 1 d D . P A 2
F9 F 0.1760(10) 0.3990(5) 0.6706(6) 0.102(5) Uani 0.464(9) 1 d D . P A 2
F10 F 0.4126(19) 0.9901(9) 0.6244(13) 0.131(10) Uani 0.245(9) 1 d D . P B 2
F11 F 0.4720(19) 0.9058(12) 0.630(2) 0.197(15) Uani 0.245(9) 1 d D . P B 2
F12 F 0.425(3) 0.9416(15) 0.7096(12) 0.178(14) Uani 0.245(9) 1 d D . P B 2
O14 O 0.7847(4) 0.4251(3) 0.7282(3) 0.0791(17) Uani 1 1 d . . . . .
O15 O 0.7957(5) 0.5277(4) 0.7600(4) 0.097(2) Uani 1 1 d . . . . .
O16 O 0.9136(5) 0.4657(4) 0.7737(6) 0.127(3) Uani 1 1 d . . . . .
N9 N 0.8322(6) 0.4733(4) 0.7543(4) 0.077(2) Uani 1 1 d . . . . .
O17 O 0.9963(5) 0.5909(4) 0.8112(4) 0.097(2) Uani 1 1 d . . . . .
H17 H 0.975691 0.552901 0.811048 0.145 Uiso 1 1 calc R U . . .
C43 C 0.9335(9) 0.6356(7) 0.8362(7) 0.123(4) Uani 1 1 d . . . . .
H43A H 0.873916 0.630182 0.809430 0.185 Uiso 1 1 calc R U . . .
H43B H 0.954206 0.680436 0.831508 0.185 Uiso 1 1 calc R U . . .
H43C H 0.930043 0.626354 0.884438 0.185 Uiso 1 1 calc R U . . .
O18 O 0.4000(6) 0.5584(4) 0.3153(4) 0.118(3) Uani 1 1 d . . . . .
H18C H 0.346722 0.574301 0.316834 0.177 Uiso 1 1 d R U . . .
H18D H 0.395872 0.517821 0.326894 0.177 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'
F F 0.0171 0.0103 '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 115.75(15) . . ?
O1 Tb1 O5 158.03(13) . . ?
O1 Tb1 O5 89.72(14) . 3_666 ?
O1 Tb1 O6 76.92(15) . . ?
O1 Tb1 O13 77.22(18) . . ?
O1 Tb1 N1 71.01(15) . . ?
O1 Tb1 N5 129.35(15) . . ?
O2 Tb1 O5 74.89(13) . . ?
O2 Tb1 O5 138.64(13) . 3_666 ?
O2 Tb1 O6 131.06(13) . . ?
O2 Tb1 O13 74.61(16) . . ?
O2 Tb1 N1 63.06(14) . . ?
O2 Tb1 N5 77.02(13) . . ?
O5 Tb1 O5 71.62(14) 3_666 . ?
O5 Tb1 O13 88.12(16) . . ?
O5 Tb1 O13 80.67(15) 3_666 . ?
O5 Tb1 N1 129.46(13) . . ?
O5 Tb1 N1 157.45(14) 3_666 . ?
O5 Tb1 N5 70.40(13) . . ?
O5 Tb1 N5 112.66(13) 3_666 . ?
O6 Tb1 O5 111.51(13) . . ?
O6 Tb1 O5 84.35(13) . 3_666 ?
O6 Tb1 O13 150.05(17) . . ?
O6 Tb1 N1 80.03(14) . . ?
O6 Tb1 N5 61.91(14) . . ?
O13 Tb1 N1 105.38(16) . . ?
O13 Tb1 N5 148.04(17) . . ?
N1 Tb1 N5 73.81(14) . . ?
O3 Tb2 N2 163.99(15) . . ?
O3 Tb2 N3 130.66(16) . . ?
O3 Tb2 N4 67.29(16) . . ?
O4 Tb2 O3 97.96(15) . . ?
O4 Tb2 O9 148.63(14) . . ?
O4 Tb2 O10 140.62(15) . . ?
O4 Tb2 N2 89.18(13) . . ?
O4 Tb2 N3 78.02(14) . . ?
O4 Tb2 N4 70.28(15) . . ?
O8 Tb2 O3 80.98(14) . . ?
O8 Tb2 O4 69.71(13) . . ?
O8 Tb2 O9 79.48(14) . . ?
O8 Tb2 O10 146.06(15) . . ?
O8 Tb2 N2 88.17(13) . . ?
O8 Tb2 N3 138.03(14) . . ?
O8 Tb2 N4 123.73(15) . . ?
O9 Tb2 O3 82.53(15) . . ?
O9 Tb2 O10 70.56(16) . . ?
O9 Tb2 N2 83.95(14) . . ?
O9 Tb2 N3 125.08(15) . . ?
O9 Tb2 N4 135.79(15) . . ?
O10 Tb2 O3 79.68(17) . . ?
O10 Tb2 N2 103.78(15) . . ?
O10 Tb2 N3 74.58(16) . . ?
O10 Tb2 N4 72.76(17) . . ?
N2 Tb2 N3 64.79(15) . . ?
N2 Tb2 N4 128.72(15) . . ?
N3 Tb2 N4 65.17(16) . . ?
O4 Tb3 O7 81.55(15) . . ?
O4 Tb3 O11 147.64(14) . . ?
O4 Tb3 O12 78.70(13) . . ?
O4 Tb3 N6 89.26(13) . . ?
O4 Tb3 N7 138.62(14) . . ?
O4 Tb3 N8 123.50(15) . . ?
O7 Tb3 N6 164.15(14) . . ?
O7 Tb3 N7 130.16(15) . . ?
O7 Tb3 N8 66.63(15) . . ?
O8 Tb3 O4 69.73(13) . . ?
O8 Tb3 O7 99.54(15) . . ?
O8 Tb3 O11 140.63(14) . . ?
O8 Tb3 O12 148.10(13) . . ?
O8 Tb3 N6 89.23(13) . . ?
O8 Tb3 N7 78.15(14) . . ?
O8 Tb3 N8 71.16(14) . . ?
O11 Tb3 O7 81.72(17) . . ?
O11 Tb3 N6 99.88(15) . . ?
O11 Tb3 N7 71.84(15) . . ?
O11 Tb3 N8 73.53(15) . . ?
O12 Tb3 O7 79.73(14) . . ?
O12 Tb3 O11 71.18(14) . . ?
O12 Tb3 N6 85.84(14) . . ?
O12 Tb3 N7 126.68(14) . . ?
O12 Tb3 N8 133.93(14) . . ?
N6 Tb3 N8 129.07(15) . . ?
N7 Tb3 N6 64.42(14) . . ?
N7 Tb3 N8 65.69(15) . . ?
C1 O1 Tb1 128.6(4) . . ?
C8 O2 Tb1 118.3(3) . . ?
Tb2 O3 H3 117.1 . . ?
C16 O3 Tb2 121.2(4) . . ?
C16 O3 H3 109.5 . . ?
Tb2 O4 Tb3 109.62(15) . . ?
C18 O4 Tb2 118.3(3) . . ?
C18 O4 Tb3 129.3(3) . . ?
Tb1 O5 Tb1 108.37(14) 3_666 . ?
C19 O5 Tb1 124.6(3) . 3_666 ?
C19 O5 Tb1 126.6(3) . . ?
C26 O6 Tb1 118.1(3) . . ?
Tb3 O7 H7 128.3 . . ?
C34 O7 Tb3 122.1(4) . . ?
C34 O7 H7 109.5 . . ?
Tb3 O8 Tb2 110.81(14) . . ?
C36 O8 Tb2 127.1(3) . . ?
C36 O8 Tb3 118.1(3) . . ?
C37 O9 Tb2 139.8(5) . . ?
C39 O10 Tb2 133.6(5) . . ?
C40 O11 Tb3 135.7(5) . . ?
C42 O12 Tb3 138.3(4) . . ?
Tb1 O13 H13A 127.6 . . ?
Tb1 O13 H13B 127.8 . . ?
H13A O13 H13B 104.6 . . ?
N2 N1 Tb1 115.3(3) . . ?
C7 N1 Tb1 128.1(4) . . ?
C7 N1 N2 116.3(4) . . ?
N1 N2 Tb2 129.4(3) . . ?
C8 N2 Tb2 119.8(3) . . ?
C8 N2 N1 108.7(4) . . ?
C9 N3 Tb2 119.6(4) . . ?
C13 N3 Tb2 121.3(4) . . ?
C13 N3 C9 118.5(5) . . ?
C14 N4 Tb2 110.4(4) . . ?
C14 N4 C17 111.5(5) . . ?
C15 N4 Tb2 109.6(4) . . ?
C15 N4 C14 108.0(5) . . ?
C15 N4 C17 110.6(5) . . ?
C17 N4 Tb2 106.7(3) . . ?
N6 N5 Tb1 114.1(3) . . ?
C25 N5 Tb1 130.0(3) . . ?
C25 N5 N6 115.6(4) . . ?
N5 N6 Tb3 129.2(3) . . ?
C26 N6 Tb3 120.4(3) . . ?
C26 N6 N5 108.8(4) . . ?
C27 N7 Tb3 120.5(3) . . ?
C31 N7 Tb3 120.7(4) . . ?
C31 N7 C27 118.6(5) . . ?
C32 N8 Tb3 111.6(3) . . ?
C32 N8 C33 107.7(5) . . ?
C32 N8 C35 111.4(5) . . ?
C33 N8 Tb3 109.3(3) . . ?
C33 N8 C35 110.9(5) . . ?
C35 N8 Tb3 105.8(3) . . ?
O1 C1 C2 120.7(6) . . ?
O1 C1 C6 121.8(6) . . ?
C2 C1 C6 117.4(6) . . ?
F3 C1A C39 114.8(8) . . ?
F4 C1A F3 104.8(10) . . ?
F4 C1A F5 109.2(12) . . ?
F4 C1A C39 111.1(8) . . ?
F5 C1A F3 105.0(9) . . ?
F5 C1A C39 111.6(8) . . ?
H1AA C1A H1AB 109.4 . . ?
H1AA C1A H1AC 109.4 . . ?
H1AB C1A H1AC 109.5 . . ?
C39 C1A H1AA 109.1 . . ?
C39 C1A H1AB 109.8 . . ?
C39 C1A H1AC 109.5 . . ?
F1 C1B F2 106.5(12) . . ?
F1 C1B F6 105.0(12) . . ?
F1 C1B C40 114.6(9) . . ?
F2 C1B F6 102.0(11) . . ?
F2 C1B C40 115.4(8) . . ?
F6 C1B C40 112.1(10) . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C40 C1B H1BA 109.7 . . ?
C40 C1B H1BB 109.0 . . ?
C40 C1B H1BC 109.8 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.4 . . ?
H1CB C1C H1CC 109.5 . . ?
C42 C1C H1CA 109.9 . . ?
C42 C1C H1CB 109.0 . . ?
C42 C1C H1CC 109.5 . . ?
F7 C1C C42 105.7(8) . . ?
F7 C1C F9 108.7(11) . . ?
F8 C1C C42 111.7(9) . . ?
F8 C1C F7 113.9(10) . . ?
F8 C1C F9 109.5(10) . . ?
F9 C1C C42 107.0(8) . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.4 . . ?
H1DB C1D H1DC 109.5 . . ?
C37 C1D H1DA 116.4 . . ?
C37 C1D H1DB 121.1 . . ?
C37 C1D H1DC 88.4 . . ?
F10 C1D C37 112.7(16) . . ?
F11 C1D C37 107.4(17) . . ?
F11 C1D F10 109.1(17) . . ?
F12 C1D C37 104.4(19) . . ?
F12 C1D F10 109.7(17) . . ?
F12 C1D F11 113(2) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.8(7) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3A 119.0 . . ?
C4 C3 C2 122.0(7) . . ?
C4 C3 H3A 119.0 . . ?
C3 C4 H4 121.0 . . ?
C5 C4 C3 118.0(7) . . ?
C5 C4 H4 121.0 . . ?
C4 C5 H5 118.5 . . ?
C4 C5 C6 123.0(7) . . ?
C6 C5 H5 118.5 . . ?
C1 C6 C7 123.7(6) . . ?
C5 C6 C1 118.7(6) . . ?
C5 C6 C7 117.6(6) . . ?
N1 C7 C6 125.5(5) . . ?
N1 C7 H7A 117.3 . . ?
C6 C7 H7A 117.3 . . ?
O2 C8 N2 126.1(5) . . ?
O2 C8 C9 116.8(5) . . ?
N2 C8 C9 117.2(5) . . ?
N3 C9 C8 117.1(5) . . ?
N3 C9 C10 122.7(6) . . ?
C10 C9 C8 120.2(5) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 C9 118.4(6) . . ?
C11 C10 H10 120.8 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.7(6) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.2(6) . . ?
C13 C12 H12 120.4 . . ?
N3 C13 C12 121.5(6) . . ?
N3 C13 C14 116.3(6) . . ?
C12 C13 C14 122.2(6) . . ?
N4 C14 C13 112.1(5) . . ?
N4 C14 H14A 109.2 . . ?
N4 C14 H14B 109.2 . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
N4 C15 H15A 109.6 . . ?
N4 C15 H15B 109.6 . . ?
N4 C15 C16 110.5(5) . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
O3 C16 C15 109.8(5) . . ?
O3 C16 H16A 109.7 . . ?
O3 C16 H16B 109.7 . . ?
C15 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
N4 C17 H17A 109.1 . . ?
N4 C17 H17B 109.1 . . ?
N4 C17 C18 112.4(5) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
O4 C18 C17 110.4(5) . . ?
O4 C18 H18A 109.6 . . ?
O4 C18 H18B 109.6 . . ?
C17 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
O5 C19 C20 120.5(5) . . ?
O5 C19 C24 121.5(5) . . ?
C20 C19 C24 118.0(5) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.2(5) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.4(6) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 120.8 . . ?
C23 C22 C21 118.3(6) . . ?
C23 C22 H22 120.8 . . ?
C22 C23 H23 118.7 . . ?
C22 C23 C24 122.5(6) . . ?
C24 C23 H23 118.7 . . ?
C19 C24 C23 118.4(5) . . ?
C19 C24 C25 125.6(5) . . ?
C23 C24 C25 115.9(5) . . ?
N5 C25 C24 123.8(5) . . ?
N5 C25 H25 118.1 . . ?
C24 C25 H25 118.1 . . ?
O6 C26 N6 125.0(5) . . ?
O6 C26 C27 118.0(5) . . ?
N6 C26 C27 117.0(5) . . ?
N7 C27 C26 116.8(5) . . ?
N7 C27 C28 122.5(5) . . ?
C28 C27 C26 120.6(5) . . ?
C27 C28 H28 120.4 . . ?
C27 C28 C29 119.1(6) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 120.8 . . ?
C30 C29 C28 118.4(7) . . ?
C30 C29 H29 120.8 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.2(6) . . ?
C31 C30 H30 119.9 . . ?
N7 C31 C30 121.2(6) . . ?
N7 C31 C32 116.8(5) . . ?
C30 C31 C32 122.0(6) . . ?
N8 C32 C31 113.5(5) . . ?
N8 C32 H32A 108.9 . . ?
N8 C32 H32B 108.9 . . ?
C31 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
N8 C33 H33A 109.2 . . ?
N8 C33 H33B 109.2 . . ?
N8 C33 C34 112.1(5) . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
O7 C34 C33 107.9(5) . . ?
O7 C34 H34A 110.1 . . ?
O7 C34 H34B 110.1 . . ?
C33 C34 H34A 110.1 . . ?
C33 C34 H34B 110.1 . . ?
H34A C34 H34B 108.4 . . ?
N8 C35 H35A 109.1 . . ?
N8 C35 H35B 109.1 . . ?
N8 C35 C36 112.4(5) . . ?
H35A C35 H35B 107.9 . . ?
C36 C35 H35A 109.1 . . ?
C36 C35 H35B 109.1 . . ?
O8 C36 C35 110.4(5) . . ?
O8 C36 H36A 109.6 . . ?
O8 C36 H36B 109.6 . . ?
C35 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
O9 C37 C1D 119.0(7) . . ?
O9 C37 C38 122.7(7) . . ?
C38 C37 C1D 118.3(7) . . ?
C37 C38 H38 118.6 . . ?
C39 C38 C37 122.8(7) . . ?
C39 C38 H38 118.6 . . ?
O10 C39 C1A 115.3(8) . . ?
O10 C39 C38 128.3(7) . . ?
C38 C39 C1A 116.3(7) . . ?
O11 C40 C1B 116.8(7) . . ?
O11 C40 C41 126.7(6) . . ?
C41 C40 C1B 116.5(7) . . ?
C40 C41 H41 118.5 . . ?
C40 C41 C42 123.0(7) . . ?
C42 C41 H41 118.5 . . ?
O12 C42 C1C 114.4(6) . . ?
O12 C42 C41 125.0(7) . . ?
C41 C42 C1C 120.6(6) . . ?
O15 N9 O14 119.8(8) . . ?
O16 N9 O14 119.6(8) . . ?
O16 N9 O15 120.6(9) . . ?
C43 O17 H17 109.5 . . ?
O17 C43 H43A 109.5 . . ?
O17 C43 H43B 109.5 . . ?
O17 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
H18C O18 H18D 104.5 . . ?
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 2.304(4) . ?
Tb1 O2 2.332(4) . ?
Tb1 O5 2.368(3) 3_666 ?
Tb1 O5 2.380(4) . ?
Tb1 O6 2.351(4) . ?
Tb1 O13 2.417(5) . ?
Tb1 N1 2.519(4) . ?
Tb1 N5 2.538(4) . ?
Tb2 O3 2.410(4) . ?
Tb2 O4 2.305(4) . ?
Tb2 O8 2.291(4) . ?
Tb2 O9 2.359(4) . ?
Tb2 O10 2.382(4) . ?
Tb2 N2 2.525(4) . ?
Tb2 N3 2.526(5) . ?
Tb2 N4 2.615(5) . ?
Tb3 O4 2.307(4) . ?
Tb3 O7 2.435(4) . ?
Tb3 O8 2.288(4) . ?
Tb3 O11 2.398(4) . ?
Tb3 O12 2.342(4) . ?
Tb3 N6 2.536(4) . ?
Tb3 N7 2.523(5) . ?
Tb3 N8 2.600(4) . ?
F1 C1B 1.223(12) . ?
F2 C1B 1.266(12) . ?
F3 C1A 1.288(10) . ?
F4 C1A 1.229(11) . ?
F5 C1A 1.239(10) . ?
F6 C1B 1.282(12) . ?
O1 C1 1.325(8) . ?
O2 C8 1.267(6) . ?
O3 H3 0.8300 . ?
O3 C16 1.430(8) . ?
O4 C18 1.406(7) . ?
O5 C19 1.345(7) . ?
O6 C26 1.260(6) . ?
O7 H7 0.8300 . ?
O7 C34 1.427(7) . ?
O8 C36 1.416(6) . ?
O9 C37 1.254(7) . ?
O10 C39 1.270(9) . ?
O11 C40 1.235(8) . ?
O12 C42 1.243(7) . ?
O13 H13A 0.8802 . ?
O13 H13B 0.8800 . ?
N1 N2 1.406(6) . ?
N1 C7 1.280(7) . ?
N2 C8 1.327(7) . ?
N3 C9 1.343(7) . ?
N3 C13 1.340(8) . ?
N4 C14 1.479(8) . ?
N4 C15 1.479(8) . ?
N4 C17 1.497(9) . ?
N5 N6 1.416(6) . ?
N5 C25 1.282(7) . ?
N6 C26 1.322(7) . ?
N7 C27 1.345(7) . ?
N7 C31 1.340(7) . ?
N8 C32 1.456(8) . ?
N8 C33 1.479(7) . ?
N8 C35 1.496(8) . ?
C1 C2 1.410(10) . ?
C1 C6 1.420(9) . ?
C1A H1AA 0.9704 . ?
C1A H1AB 0.9696 . ?
C1A H1AC 0.9699 . ?
C1A C39 1.513(11) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9704 . ?
C1B H1BC 0.9701 . ?
C1B C40 1.506(10) . ?
C1C H1CA 0.9699 . ?
C1C H1CB 0.9698 . ?
C1C H1CC 0.9699 . ?
C1C C42 1.520(11) . ?
C1C F7 1.290(11) . ?
C1C F8 1.246(10) . ?
C1C F9 1.315(12) . ?
C1D H1DA 0.9700 . ?
C1D H1DB 0.9700 . ?
C1D H1DC 0.9699 . ?
C1D C37 1.476(12) . ?
C1D F10 1.201(18) . ?
C1D F11 1.16(2) . ?
C1D F12 1.15(2) . ?
C2 H2 0.9400 . ?
C2 C3 1.392(11) . ?
C3 H3A 0.9400 . ?
C3 C4 1.373(12) . ?
C4 H4 0.9400 . ?
C4 C5 1.361(10) . ?
C5 H5 0.9400 . ?
C5 C6 1.418(9) . ?
C6 C7 1.430(9) . ?
C7 H7A 0.9400 . ?
C8 C9 1.488(8) . ?
C9 C10 1.379(8) . ?
C10 H10 0.9400 . ?
C10 C11 1.373(10) . ?
C11 H11 0.9400 . ?
C11 C12 1.366(10) . ?
C12 H12 0.9400 . ?
C12 C13 1.392(9) . ?
C13 C14 1.501(9) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 C16 1.516(10) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 C18 1.512(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C19 C20 1.394(8) . ?
C19 C24 1.413(7) . ?
C20 H20 0.9400 . ?
C20 C21 1.385(9) . ?
C21 H21 0.9400 . ?
C21 C22 1.374(9) . ?
C22 H22 0.9400 . ?
C22 C23 1.360(8) . ?
C23 H23 0.9400 . ?
C23 C24 1.418(8) . ?
C24 C25 1.442(7) . ?
C25 H25 0.9400 . ?
C26 C27 1.486(8) . ?
C27 C28 1.372(9) . ?
C28 H28 0.9400 . ?
C28 C29 1.382(10) . ?
C29 H29 0.9400 . ?
C29 C30 1.370(11) . ?
C30 H30 0.9400 . ?
C30 C31 1.387(10) . ?
C31 C32 1.509(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 C34 1.502(10) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 C36 1.511(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C37 C38 1.409(11) . ?
C38 H38 0.9400 . ?
C38 C39 1.352(12) . ?
C40 C41 1.375(11) . ?
C41 H41 0.9400 . ?
C41 C42 1.405(10) . ?
O14 N9 1.272(10) . ?
O15 N9 1.243(9) . ?
O16 N9 1.226(10) . ?
O17 H17 0.8300 . ?
O17 C43 1.435(14) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9700 . ?
O18 H18C 0.8598 . ?
O18 H18D 0.8599 . ?
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 C1 C2 132.7(6) . . . . ?
Tb1 O1 C1 C6 -48.2(9) . . . . ?
Tb1 O2 C8 N2 25.7(7) . . . . ?
Tb1 O2 C8 C9 -154.2(3) . . . . ?
Tb1 O5 C19 C20 -55.8(7) 3_666 . . . ?
Tb1 O5 C19 C20 132.2(5) . . . . ?
Tb1 O5 C19 C24 -49.6(7) . . . . ?
Tb1 O5 C19 C24 122.4(5) 3_666 . . . ?
Tb1 O6 C26 N6 30.7(7) . . . . ?
Tb1 O6 C26 C27 -149.4(4) . . . . ?
Tb1 N1 N2 Tb2 142.9(2) . . . . ?
Tb1 N1 N2 C8 -20.2(5) . . . . ?
Tb1 N1 C7 C6 7.0(9) . . . . ?
Tb1 N5 N6 Tb3 141.2(2) . . . . ?
Tb1 N5 N6 C26 -23.7(5) . . . . ?
Tb1 N5 C25 C24 7.3(8) . . . . ?
Tb2 O3 C16 C15 -34.5(8) . . . . ?
Tb2 O4 C18 C17 -46.5(6) . . . . ?
Tb2 O8 C36 C35 111.1(5) . . . . ?
Tb2 O9 C37 C1D -177.4(6) . . . . ?
Tb2 O9 C37 C38 0.6(12) . . . . ?
Tb2 O10 C39 C1A -164.8(5) . . . . ?
Tb2 O10 C39 C38 18.2(12) . . . . ?
Tb2 N2 C8 O2 -167.0(4) . . . . ?
Tb2 N2 C8 C9 12.9(6) . . . . ?
Tb2 N3 C9 C8 -5.4(6) . . . . ?
Tb2 N3 C9 C10 172.8(4) . . . . ?
Tb2 N3 C13 C12 -171.6(5) . . . . ?
Tb2 N3 C13 C14 8.6(7) . . . . ?
Tb2 N4 C14 C13 43.0(6) . . . . ?
Tb2 N4 C15 C16 -44.5(6) . . . . ?
Tb2 N4 C17 C18 -33.5(6) . . . . ?
Tb3 O4 C18 C17 112.7(5) . . . . ?
Tb3 O7 C34 C33 -33.0(7) . . . . ?
Tb3 O8 C36 C35 -44.3(6) . . . . ?
Tb3 O11 C40 C1B -175.9(5) . . . . ?
Tb3 O11 C40 C41 5.0(13) . . . . ?
Tb3 O12 C42 C1C 179.2(5) . . . . ?
Tb3 O12 C42 C41 -1.5(12) . . . . ?
Tb3 N6 C26 O6 -168.9(4) . . . . ?
Tb3 N6 C26 C27 11.3(6) . . . . ?
Tb3 N7 C27 C26 -1.2(6) . . . . ?
Tb3 N7 C27 C28 176.5(5) . . . . ?
Tb3 N7 C31 C30 -175.4(5) . . . . ?
Tb3 N7 C31 C32 6.0(8) . . . . ?
Tb3 N8 C32 C31 38.7(7) . . . . ?
Tb3 N8 C33 C34 -46.2(6) . . . . ?
Tb3 N8 C35 C36 -36.3(6) . . . . ?
F1 C1B C40 O11 -1.4(16) . . . . ?
F1 C1B C40 C41 177.7(14) . . . . ?
F2 C1B C40 O11 -125.7(12) . . . . ?
F2 C1B C40 C41 53.5(15) . . . . ?
F3 C1A C39 O10 159.5(9) . . . . ?
F3 C1A C39 C38 -23.1(12) . . . . ?
F4 C1A C39 O10 40.9(13) . . . . ?
F4 C1A C39 C38 -141.7(12) . . . . ?
F5 C1A C39 O10 -81.1(12) . . . . ?
F5 C1A C39 C38 96.2(12) . . . . ?
F6 C1B C40 O11 118.2(13) . . . . ?
F6 C1B C40 C41 -62.6(14) . . . . ?
O1 C1 C2 C3 -179.4(7) . . . . ?
O1 C1 C6 C5 -177.1(6) . . . . ?
O1 C1 C6 C7 1.3(10) . . . . ?
O2 C8 C9 N3 175.0(5) . . . . ?
O2 C8 C9 C10 -3.2(8) . . . . ?
O5 C19 C20 C21 177.9(6) . . . . ?
O5 C19 C24 C23 -175.6(5) . . . . ?
O5 C19 C24 C25 3.4(8) . . . . ?
O6 C26 C27 N7 173.6(5) . . . . ?
O6 C26 C27 C28 -4.2(8) . . . . ?
O9 C37 C38 C39 -6.5(12) . . . . ?
O11 C40 C41 C42 -0.8(14) . . . . ?
N1 N2 C8 O2 -2.0(7) . . . . ?
N1 N2 C8 C9 177.9(4) . . . . ?
N2 N1 C7 C6 -179.3(6) . . . . ?
N2 C8 C9 N3 -4.9(7) . . . . ?
N2 C8 C9 C10 176.8(5) . . . . ?
N3 C9 C10 C11 -2.0(9) . . . . ?
N3 C13 C14 N4 -35.6(8) . . . . ?
N4 C15 C16 O3 52.1(8) . . . . ?
N4 C17 C18 O4 53.1(7) . . . . ?
N5 N6 C26 O6 -2.5(7) . . . . ?
N5 N6 C26 C27 177.7(4) . . . . ?
N6 N5 C25 C24 -179.0(5) . . . . ?
N6 C26 C27 N7 -6.6(7) . . . . ?
N6 C26 C27 C28 175.6(5) . . . . ?
N7 C27 C28 C29 -0.8(10) . . . . ?
N7 C31 C32 N8 -30.9(8) . . . . ?
N8 C33 C34 O7 52.0(7) . . . . ?
N8 C35 C36 O8 54.2(7) . . . . ?
C1 C2 C3 C4 -3.7(14) . . . . ?
C1 C6 C7 N1 17.6(11) . . . . ?
C1B C40 C41 C42 -179.9(8) . . . . ?
C1D C37 C38 C39 171.5(8) . . . . ?
C2 C1 C6 C5 2.1(10) . . . . ?
C2 C1 C6 C7 -179.5(7) . . . . ?
C2 C3 C4 C5 2.1(14) . . . . ?
C3 C4 C5 C6 1.6(13) . . . . ?
C4 C5 C6 C1 -3.7(12) . . . . ?
C4 C5 C6 C7 177.7(7) . . . . ?
C5 C6 C7 N1 -164.0(6) . . . . ?
C6 C1 C2 C3 1.4(11) . . . . ?
C7 N1 N2 Tb2 -31.6(6) . . . . ?
C7 N1 N2 C8 165.3(5) . . . . ?
C8 C9 C10 C11 176.1(6) . . . . ?
C9 N3 C13 C12 -0.7(9) . . . . ?
C9 N3 C13 C14 179.5(5) . . . . ?
C9 C10 C11 C12 1.4(10) . . . . ?
C10 C11 C12 C13 -0.5(11) . . . . ?
C11 C12 C13 N3 0.1(10) . . . . ?
C11 C12 C13 C14 179.9(7) . . . . ?
C12 C13 C14 N4 144.6(6) . . . . ?
C13 N3 C9 C8 -176.6(5) . . . . ?
C13 N3 C9 C10 1.7(8) . . . . ?
C14 N4 C15 C16 -164.8(6) . . . . ?
C14 N4 C17 C18 87.2(6) . . . . ?
C15 N4 C14 C13 162.8(6) . . . . ?
C15 N4 C17 C18 -152.6(5) . . . . ?
C17 N4 C14 C13 -75.4(7) . . . . ?
C17 N4 C15 C16 72.9(7) . . . . ?
C19 C20 C21 C22 -1.4(10) . . . . ?
C19 C24 C25 N5 17.4(9) . . . . ?
C20 C19 C24 C23 2.6(8) . . . . ?
C20 C19 C24 C25 -178.4(5) . . . . ?
C20 C21 C22 C23 0.7(10) . . . . ?
C21 C22 C23 C24 1.7(10) . . . . ?
C22 C23 C24 C19 -3.4(9) . . . . ?
C22 C23 C24 C25 177.5(6) . . . . ?
C23 C24 C25 N5 -163.6(5) . . . . ?
C24 C19 C20 C21 -0.3(9) . . . . ?
C25 N5 N6 Tb3 -33.6(6) . . . . ?
C25 N5 N6 C26 161.6(5) . . . . ?
C26 C27 C28 C29 176.9(6) . . . . ?
C27 N7 C31 C30 0.0(9) . . . . ?
C27 N7 C31 C32 -178.7(5) . . . . ?
C27 C28 C29 C30 -0.8(12) . . . . ?
C28 C29 C30 C31 1.8(13) . . . . ?
C29 C30 C31 N7 -1.5(12) . . . . ?
C29 C30 C31 C32 177.1(7) . . . . ?
C30 C31 C32 N8 150.5(7) . . . . ?
C31 N7 C27 C26 -176.6(5) . . . . ?
C31 N7 C27 C28 1.2(9) . . . . ?
C32 N8 C33 C34 -167.7(5) . . . . ?
C32 N8 C35 C36 85.2(6) . . . . ?
C33 N8 C32 C31 158.7(5) . . . . ?
C33 N8 C35 C36 -154.8(5) . . . . ?
C35 N8 C32 C31 -79.3(6) . . . . ?
C35 N8 C33 C34 70.1(6) . . . . ?
C37 C38 C39 O10 -2.9(13) . . . . ?
C37 C38 C39 C1A -179.9(7) . . . . ?
C40 C41 C42 O12 -1.0(14) . . . . ?
C40 C41 C42 C1C 178.3(8) . . . . ?
F7 C1C C42 O12 -49.1(11) . . . . ?
F7 C1C C42 C41 131.6(10) . . . . ?
F8 C1C C42 O12 -173.5(9) . . . . ?
F8 C1C C42 C41 7.2(13) . . . . ?
F9 C1C C42 O12 66.7(10) . . . . ?
F9 C1C C42 C41 -112.6(10) . . . . ?
F10 C1D C37 O9 171.0(16) . . . . ?
F10 C1D C37 C38 -7.1(18) . . . . ?
F11 C1D C37 O9 51(2) . . . . ?
F11 C1D C37 C38 -127(2) . . . . ?
F12 C1D C37 O9 -70(2) . . . . ?
F12 C1D C37 C38 112(2) . . . . ?
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 0.239 0.272 0.568 125.5 19.8 '2 H2O'
2 0.239 0.228 0.068 125.5 19.6 '2 H2O'
3 0.761 0.728 0.432 125.5 16.0 '2 H2O'
4 0.761 0.772 0.932 125.5 16.1 '2 H2O'
