#------------------------------------------------------------------------------
#$Date: 2025-08-05 23:55:15 +0300 (Tue, 05 Aug 2025) $
#$Revision: 301505 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/47/7134728.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_7134728
loop_
_publ_author_name
'Zhang, Jinli'
'Xi, Xiao-Juan'
'Xu, Lin'
'Lang, Feifan'
'Yang, Yan'
'Pang, Jiandong'
_publ_section_title
;
 Rare-earth-pentacene-octacarboxylate frameworks for highly efficient
 urinary 1-HP fluorescence sensing.
;
_journal_issue                   60
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11195
_journal_page_last               11198
_journal_paper_doi               10.1039/d5cc02537k
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C105.1 H75.9 N2 O19.6 Tb2'
_chemical_formula_sum            'C105.1 H75.9 N2 O19.6 Tb2'
_chemical_formula_weight         1998.21
_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             2025-02-14
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-05-03 deposited with the CCDC.	2025-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                91.859(3)
_cell_angle_beta                 94.475(3)
_cell_angle_gamma                103.284(4)
_cell_formula_units_Z            1
_cell_length_a                   11.7036(5)
_cell_length_b                   15.2043(7)
_cell_length_c                   19.7918(7)
_cell_measurement_reflns_used    10645
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.3240
_cell_measurement_theta_min      2.9900
_cell_volume                     3412.6(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  68.00   0.50    0.21    --   47.66 -71.00 113.00  184
  2  ω     73.00  99.00   0.50    0.83    --  106.53 -77.00 -90.00   52
  3  ω     36.00  72.00   0.50    0.83    --  106.53 -77.00 -90.00   72
  4  ω     35.00  74.00   0.50    0.83    --  106.53 -61.00 -90.00   78
  5  ω     21.00  46.00   0.50    0.21    --   47.66 -38.00 -90.00   50
  6  ω     28.00 119.00   0.50    0.21    --   47.66  71.00-115.00  182
  7  ω    132.00 159.00   0.50    0.83    --  106.53  71.00-115.00   54
  8  ω    150.00 177.00   0.50    0.83    --  106.53  15.00-180.00   54
  9  ω     94.00 127.00   0.50    0.83    --  106.53  15.00-180.00   66
 10  ω     47.00  88.00   0.50    0.83    --  106.53 -95.00  30.00   82
 11  ω      0.00  27.00   0.50    0.21    --  -47.66  19.00-120.00   54
 12  ω    -68.00  25.00   0.50    0.21    --  -47.66  71.00-115.00  186
 13  ω    -21.00  20.00   0.50    0.21    --  -47.66  19.00  60.00   82
 14  ω    -66.00 -41.00   0.50    0.83    -- -104.50  61.00  30.00   50
 15  ω    -80.00 -43.00   0.50    0.83    -- -104.50  71.00-115.00   74
 16  ω    -58.00 -33.00   0.50    0.83    -- -104.50  61.00-120.00   50
 17  ω   -174.00 -87.00   0.50    0.83    -- -104.50 -71.00 113.00  174
 18  ω   -123.00 -98.00   0.50    0.83    -- -104.50 -15.00 150.00   50
 19  ω   -173.00-140.00   0.50    0.83    -- -104.50 -15.00 150.00   66
 20  ω     73.00 100.00   0.50    0.86    --  106.53 -77.00 -90.00   54
 21  ω     43.00  72.00   0.50    0.86    --  106.53 -77.00 -90.00   58
 22  ω     34.00  73.00   0.50    0.86    --  106.53 -61.00 -90.00   78
 23  ω    -12.00  16.00   0.50    0.22    --   47.66 -71.00 113.00   56
 24  ω     39.00  64.00   0.50    0.86    --  106.53 -71.00 113.00   50
 25  ω      1.00  26.00   0.50    0.22    --   47.66 -38.00 -90.00   50
 26  ω     55.00 119.00   0.50    0.22    --   47.66  71.00-115.00  128
 27  ω     88.00 171.00   0.50    0.86    --  106.53  71.00-115.00  166
 28  ω    153.00 178.00   0.50    0.86    --  106.53  15.00-180.00   50
 29  ω     96.00 122.00   0.50    0.86    --  106.53  15.00-180.00   52
 30  ω     50.00  84.00   0.50    0.86    --  106.53 -95.00  30.00   68
 31  ω    -20.00  21.00   0.50    0.22    --  -47.66  19.00  60.00   82
 32  ω    -34.00   8.00   0.50    0.22    --  -47.66  71.00-115.00   84
 33  ω     -2.00  23.00   0.50    0.22    --  -47.66  19.00-120.00   50
 34  ω    -69.00 -38.00   0.50    0.86    -- -104.50  71.00-115.00   62
 35  ω    -67.00 -32.00   0.50    0.86    -- -104.50  61.00-120.00   70
 36  ω    -65.00 -40.00   0.50    0.86    -- -104.50  61.00  30.00   50
 37  ω   -116.00 -91.00   0.50    0.86    -- -104.50 -15.00 150.00   50
 38  ω   -173.00-131.00   0.50    0.86    -- -104.50 -15.00 150.00   84
 39  ω   -169.00-142.00   0.50    0.86    -- -104.50 -71.00 113.00   54
 40  ω    -61.00 -32.00   0.50    0.87    -- -104.50  61.00  60.00   58
 41  ω    -65.00 -39.00   0.50    0.87    -- -104.50  61.00  30.00   52
 42  ω    -58.00 -32.00   0.50    0.87    -- -104.50  61.00   0.00   52
 43  ω    -22.00  28.00   0.50    0.22    --  -47.66  17.00  94.00  100
 44  ω    -68.00 -36.00   0.50    0.87    -- -104.50  61.00 -60.00   64
 45  ω    -67.00 -41.00   0.50    0.87    -- -104.50  61.00 -90.00   52
 46  ω   -119.00 -91.00   0.50    0.87    -- -104.50 -17.00 -73.00   56
 47  ω   -122.00 -34.00   0.50    0.22    --  -47.66 -17.00 -73.00  176
 48  ω     55.00 102.00   0.50    0.22    --   47.66  17.00  94.00   94
 49  ω     95.00 178.00   0.50    0.87    --  106.53  17.00  94.00  166
 50  ω     35.00 106.00   0.50    0.87    --  106.53 -77.00 -30.00  142
 51  ω     34.00  59.00   0.50    0.87    --  106.53 -61.00 -30.00   50
 52  ω    -26.00  29.00   0.50    0.22    --   47.66 -17.00 -73.00  110
 53  ω     58.00 101.00   0.50    0.87    --  106.53 -77.00-180.00   86
 54  ω     39.00  95.00   0.50    0.87    --  106.53-125.00-180.00  112
 55  ω     56.00 107.00   0.50    0.87    --  106.53-125.00-150.00  102
 56  ω     20.00  90.00   0.50    0.22    --   47.66-125.00-180.00  140
 57  ω    -68.00 -43.00   0.50    1.04    -- -104.50  61.00-120.00   50
 58  ω    -66.00 -38.00   0.50    1.04    -- -104.50  61.00 -90.00   56
 59  ω    -67.00 -37.00   0.50    1.04    -- -104.50  61.00 -60.00   60
 60  ω    -58.00 -32.00   0.50    1.04    -- -104.50  61.00   0.00   52
 61  ω    -22.00  28.00   0.50    0.26    --  -47.66  17.00  95.00  100
 62  ω    -64.00 -38.00   0.50    1.04    -- -104.50  61.00  30.00   52
 63  ω   -173.00 -96.00   0.50    1.04    -- -104.50 -17.00 -73.00  154
 64  ω   -122.00 -34.00   0.50    0.26    --  -47.66 -17.00 -73.00  176
 65  ω     20.00  89.00   0.50    0.26    --   47.66-125.00-180.00  138
 66  ω     37.00  63.00   0.50    1.04    --  106.53-125.00-180.00   52
 67  ω     84.00 111.00   0.50    1.04    --  106.53-125.00-180.00   54
 68  ω     80.00 105.00   0.50    1.04    --  106.53 -95.00-150.00   50
 69  ω     34.00  61.00   0.50    1.04    --  106.53 -95.00-150.00   54
 70  ω    -27.00  29.00   0.50    0.26    --   47.66 -17.00 -73.00  112
 71  ω     38.00  64.00   0.50    1.04    --  106.53 -61.00 -30.00   52
 72  ω     34.00  66.00   0.50    1.04    --  106.53 -77.00 120.00   64
 73  ω     68.00  94.00   0.50    1.04    --  106.53 -77.00 120.00   52
 74  ω    111.00 136.00   0.50    1.04    --  106.53  17.00  95.00   50
 75  ω    150.00 176.00   0.50    1.04    --  106.53 125.00 -90.00   52
 76  ω     80.00 106.00   0.50    1.04    --  106.53 125.00 -90.00   52
 77  ω     35.00 118.00   0.50    0.26    --   47.66  17.00  95.00  166
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0701350000
_diffrn_orient_matrix_UB_12      0.0452855000
_diffrn_orient_matrix_UB_13      -0.0573660000
_diffrn_orient_matrix_UB_21      0.0736755000
_diffrn_orient_matrix_UB_22      -0.0719575000
_diffrn_orient_matrix_UB_23      0.0025020000
_diffrn_orient_matrix_UB_31      -0.0899324000
_diffrn_orient_matrix_UB_32      -0.0603278000
_diffrn_orient_matrix_UB_33      -0.0530595000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            65840
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.080
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         2.242
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.427
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    0.972
_exptl_crystal_description       needle
_exptl_crystal_F_000             1007
_refine_diff_density_max         2.295
_refine_diff_density_min         -4.810
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         11720
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0976
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1576P)²+38.7992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2644
_refine_ls_wR_factor_ref         0.2694
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10923
_reflns_number_total             11720
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc02537k2.cif
_cod_data_source_block           NKM-567-Tb
_cod_depositor_comments
'Adding full bibliography for 7134726--7134728.cif.'
_cod_original_formula_sum        'C105.10 H75.90 N2 O19.60 Tb2'
_cod_database_code               7134728
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C H O 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.
;
_olex2_refinement_description
;
1. Restrained distances
 O10-C50
 1.26 with sigma of 0.02
 C50-N1
 1.33 with sigma of 0.02
 N1-C51
 1.48 with sigma of 0.02
 N1-C53
 1.48 with sigma of 0.02
 C51-C52
 1.5 with sigma of 0.02
 C53-C54
 1.5 with sigma of 0.02
 C52-N1
 2.5 with sigma of 0.02
 N1-C54
 2.5 with sigma of 0.02
 C24-O5
 1.37 with sigma of 0.02
 C25-O5
 1.44 with sigma of 0.02
 C25-C26
 1.5 with sigma of 0.02
 C26-C27
 1.5 with sigma of 0.02
 C27-C28
 1.5 with sigma of 0.02
 C24-C25
 2.4 with sigma of 0.02
 O5-C26
 2.4 with sigma of 0.02
 C25-C27
 2.5 with sigma of 0.02
 C26-C28
 2.5 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C28) = Uanis(C27) = Uanis(C26) = Uanis(C25) = Uanis(O5) = Uanis(C24) =
Uanis(C23) = Uanis(C22)
Uanis(O7) = Uanis(C40) = Uanis(O6) = Uanis(C39)
Uanis(O4) = Uanis(C14) = Uanis(O3) = Uanis(C13)
Uanis(C52) = Uanis(C51) = Uanis(N1) = Uanis(C53) = Uanis(C54) = Uanis(C50) =
Uanis(O10)
3. Others
 Fixed Sof: O7(0.8) C26(0.7) H26A(0.7) H26B(0.7) C54(0.6) H54C(0.6) H54A(0.6)
 H54B(0.6) C52(0.25) H52A(0.25) H52B(0.25) H52C(0.25)
4.a Ternary CH refined with riding coordinates:
 C21(H21), C29(H29)
4.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C51(H51A,H51B), C53(H53B,H53A), C26(H26A,H26B), C27(H27A,H27B)
4.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C3(H3), C17(H17), C35(H35), C4(H4), C32(H32), C7(H7), C49(H49),
 C6(H6), C11(H11), C44(H44), C42(H42), C48(H48), C45(H45), C37(H37), C12(H12),
 C16(H16), C15(H15), C38(H38), C41(H41), C50(H50)
4.d Idealised Me refined as rotating group:
 C54(H54C,H54A,H54B), C52(H52A,H52B,H52C), C28(H28A,H28B,H28C)
;
_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 1.419
_oxdiff_exptl_absorpt_empirical_full_min 0.245
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
Tb1 Tb 1.05062(4) 0.88660(3) 0.97916(2) 0.02017(18) Uani 1 1 d . . . . .
O5 O 0.2545(6) 0.4635(5) 0.4882(3) 0.0468(9) Uani 1 1 d D . . . .
O8 O 0.8388(5) 0.9842(4) 0.0691(3) 0.0284(12) Uani 1 1 d . . . . .
O2 O 0.7935(5) 1.0545(4) 0.9324(3) 0.0290(12) Uani 1 1 d . . . . .
O9 O 0.9285(5) 0.8708(4) 0.0704(3) 0.0308(13) Uani 1 1 d . . . . .
O1 O 0.9114(5) 0.9604(4) 0.9349(3) 0.0258(12) Uani 1 1 d . . . . .
O10 O 0.8893(7) 0.7608(5) 0.9461(4) 0.0528(11) Uani 1 1 d D . . . .
O6 O 0.0930(8) 0.7605(6) 0.0388(4) 0.0561(13) Uani 1 1 d . . . . .
O4 O 0.0629(7) 0.8489(6) 0.8562(4) 0.0563(12) Uani 1 1 d . . . . .
C24 C 0.3761(8) 0.4812(8) 0.4933(5) 0.0468(9) Uani 1 1 d D . . . .
C20 C 0.6341(7) 0.7836(5) 0.6050(4) 0.0236(16) Uani 1 1 d . . . . .
H20 H 0.717815 0.798283 0.608818 0.028 Uiso 1 1 calc R U . . .
C23 C 0.4424(9) 0.5683(8) 0.4896(5) 0.0468(9) Uani 1 1 d . . . . .
O3 O 0.2141(7) 0.8411(6) 0.9293(4) 0.0563(12) Uani 1 1 d . . . . .
C19 C 0.5706(7) 0.7339(5) 0.5481(4) 0.0230(16) Uani 1 1 d . . . . .
C8 C 0.5713(8) 0.8118(5) 0.6571(4) 0.0250(16) Uani 1 1 d . . . . .
C18 C 0.4485(7) 0.7155(5) 0.5402(4) 0.0223(16) Uani 1 1 d . . . . .
C22 C 0.5658(9) 0.5875(8) 0.4966(5) 0.0468(9) Uani 1 1 d . . . . .
C3 C 0.7911(7) 0.8669(5) 0.8126(4) 0.0262(16) Uani 1 1 d . . . . .
H3 H 0.851810 0.842960 0.834242 0.031 Uiso 1 1 calc R U . . .
C17 C 0.3868(8) 0.7444(5) 0.5903(4) 0.0267(17) Uani 1 1 d . . . . .
H17 H 0.303243 0.732948 0.584300 0.032 Uiso 1 1 calc R U . . .
C21 C 0.6229(7) 0.6874(5) 0.4922(4) 0.0222(15) Uani 1 1 d . . . . .
H21 H 0.710951 0.700769 0.497763 0.027 Uiso 1 1 calc R U . . .
C35 C 0.3924(7) 0.7066(5) 0.3554(4) 0.0249(16) Uani 1 1 d . . . . .
H35 H 0.308672 0.693084 0.350305 0.030 Uiso 1 1 calc R U . . .
C47 C 0.8578(7) 0.9124(5) 0.0913(4) 0.0231(16) Uani 1 1 d . . . . .
C43 C 0.6510(7) 0.7996(5) 0.2527(4) 0.0246(16) Uani 1 1 d . . . . .
C5 C 0.6402(8) 0.8603(5) 0.7194(4) 0.0272(17) Uani 1 1 d . . . . .
C9 C 0.4473(8) 0.7904(5) 0.6496(4) 0.0258(17) Uani 1 1 d . . . . .
C30 C 0.4508(7) 0.6935(5) 0.4169(4) 0.0234(16) Uani 1 1 d . . . . .
C4 C 0.7306(8) 0.8259(5) 0.7521(4) 0.0279(17) Uani 1 1 d . . . . .
H4 H 0.750652 0.774117 0.732645 0.033 Uiso 1 1 calc R U . . .
C46 C 0.7846(7) 0.8725(6) 0.1473(4) 0.0265(17) Uani 1 1 d . . . . .
C29 C 0.3942(7) 0.6526(5) 0.4786(4) 0.0240(16) Uani 1 1 d . . . . .
H29 H 0.306125 0.639354 0.473307 0.029 Uiso 1 1 calc R U . . .
C33 C 0.5805(8) 0.7618(5) 0.3086(4) 0.0251(16) Uani 1 1 d . . . . .
C2 C 0.7622(7) 0.9433(6) 0.8413(4) 0.0291(18) Uani 1 1 d . . . . .
C34 C 0.4560(8) 0.7394(5) 0.3013(4) 0.0258(17) Uani 1 1 d . . . . .
C32 C 0.6370(7) 0.7474(5) 0.3706(4) 0.0234(16) Uani 1 1 d . . . . .
H32 H 0.720639 0.761252 0.376093 0.028 Uiso 1 1 calc R U . . .
C7 C 0.6755(8) 0.9788(6) 0.8088(4) 0.0299(18) Uani 1 1 d . . . . .
H7 H 0.657183 1.031670 0.827609 0.036 Uiso 1 1 calc R U . . .
C10 C 0.3750(8) 0.8059(6) 0.7060(4) 0.0293(18) Uani 1 1 d . . . . .
C49 C 0.7338(8) 0.7575(6) 0.2275(4) 0.0322(19) Uani 1 1 d . . . . .
H49 H 0.746074 0.703627 0.246755 0.039 Uiso 1 1 calc R U . . .
C6 C 0.6143(8) 0.9369(6) 0.7480(4) 0.0280(17) Uani 1 1 d . . . . .
H6 H 0.554314 0.961485 0.726238 0.034 Uiso 1 1 calc R U . . .
C11 C 0.3969(9) 0.7742(6) 0.7698(4) 0.038(2) Uani 1 1 d . . . . .
H11 H 0.458840 0.743759 0.776989 0.045 Uiso 1 1 calc R U . . .
C44 C 0.6377(8) 0.8804(6) 0.2249(4) 0.0289(18) Uani 1 1 d . . . . .
H44 H 0.582636 0.910930 0.241720 0.035 Uiso 1 1 calc R U . . .
C42 C 0.4139(9) 0.6931(6) 0.1768(4) 0.037(2) Uani 1 1 d . . . . .
H42 H 0.478981 0.665436 0.180239 0.044 Uiso 1 1 calc R U . . .
C31 C 0.5749(7) 0.7138(5) 0.4239(4) 0.0229(16) Uani 1 1 d . . . . .
C36 C 0.3871(8) 0.7389(5) 0.2336(4) 0.0284(18) Uani 1 1 d . . . . .
C39 C 0.2509(12) 0.7276(9) 0.1101(5) 0.0561(13) Uani 1 1 d . . . . .
C48 C 0.7986(8) 0.7926(6) 0.1750(4) 0.0337(19) Uani 1 1 d . . . . .
H48 H 0.853098 0.761758 0.157818 0.040 Uiso 1 1 calc R U . . .
C45 C 0.7044(8) 0.9167(5) 0.1728(4) 0.0277(17) Uani 1 1 d . . . . .
H45 H 0.695042 0.971964 0.154594 0.033 Uiso 1 1 calc R U . . .
C37 C 0.2911(8) 0.7798(6) 0.2264(4) 0.0330(19) Uani 1 1 d . . . . .
H37 H 0.271938 0.811811 0.264339 0.040 Uiso 1 1 calc R U . . .
C12 C 0.3308(10) 0.7858(7) 0.8231(5) 0.041(2) Uani 1 1 d . . . . .
H12 H 0.350509 0.768063 0.867235 0.049 Uiso 1 1 calc R U . . .
C16 C 0.2789(8) 0.8446(6) 0.6935(4) 0.0332(19) Uani 1 1 d . . . . .
H16 H 0.261355 0.864749 0.649831 0.040 Uiso 1 1 calc R U . . .
C1 C 0.8255(7) 0.9879(6) 0.9071(4) 0.0262(17) Uani 1 1 d . . . . .
C13 C 0.2354(11) 0.8239(9) 0.8100(6) 0.0563(12) Uani 1 1 d . . . . .
C15 C 0.2095(9) 0.8534(7) 0.7457(5) 0.042(2) Uani 1 1 d . . . . .
H15 H 0.143772 0.879657 0.737719 0.050 Uiso 1 1 calc R U . . .
N1 N 0.7363(7) 0.6528(6) 0.9752(4) 0.0528(11) Uani 1 1 d D . . . .
C38 C 0.2246(9) 0.7742(6) 0.1658(5) 0.036(2) Uani 1 1 d . . . . .
H38 H 0.160086 0.802413 0.161904 0.043 Uiso 1 1 calc R U . . .
C14 C 0.1635(11) 0.8366(9) 0.8681(6) 0.0563(12) Uani 1 1 d . . . . .
C41 C 0.3470(11) 0.6879(8) 0.1160(5) 0.048(3) Uani 1 1 d . . . . .
H41 H 0.366447 0.656999 0.077580 0.057 Uiso 1 1 calc R U . . .
C50 C 0.8438(9) 0.7025(7) 0.9852(5) 0.0528(11) Uani 1 1 d D . . . .
H50 H 0.890391 0.693727 1.024745 0.063 Uiso 1 1 calc R U . . .
C40 C 0.1787(12) 0.7220(9) 0.0440(5) 0.0561(13) Uani 1 1 d . . . . .
C25 C 0.2007(8) 0.4438(8) 0.4200(4) 0.0468(9) Uani 1 1 d D . . . .
H25A H 0.222113 0.390019 0.399835 0.056 Uiso 1 1 calc R U . . .
H25B H 0.228081 0.495736 0.391675 0.056 Uiso 1 1 calc R U . . .
C51 C 0.6585(10) 0.6667(8) 0.9153(5) 0.0528(11) Uani 1 1 d D . . . .
H51A H 0.596367 0.610952 0.903394 0.063 Uiso 1 1 calc R U . . .
H51B H 0.705016 0.681304 0.875795 0.063 Uiso 1 1 calc R U . . .
O7 O 0.1998(10) 0.6657(7) -0.0030(4) 0.0561(13) Uani 0.8 1 d . . P . .
C53 C 0.6875(10) 0.5880(7) 1.0251(5) 0.0528(11) Uani 1 1 d D . . . .
H53B H 0.745499 0.596191 1.065297 0.063 Uiso 1 1 calc R U . . .
H53A H 0.615755 0.604133 1.039953 0.063 Uiso 1 1 calc R U . . .
C26 C 0.0697(9) 0.4263(10) 0.4230(7) 0.0468(9) Uani 0.7 1 d D . P . .
H26A H 0.051083 0.478339 0.447432 0.056 Uiso 0.7 1 calc R U P . .
H26B H 0.031671 0.422090 0.376159 0.056 Uiso 0.7 1 calc R U P . .
C54 C 0.6570(17) 0.4929(9) 1.0035(9) 0.0528(11) Uani 0.6 1 d D . P . .
H54C H 0.600889 0.483316 0.963011 0.079 Uiso 0.6 1 calc R U P . .
H54A H 0.621279 0.457199 1.039976 0.079 Uiso 0.6 1 calc R U P . .
H54B H 0.728390 0.473861 0.992762 0.079 Uiso 0.6 1 calc R U P . .
C52 C 0.602(3) 0.746(2) 0.9343(18) 0.0528(11) Uani 0.25 1 d D . P . .
H52A H 0.579785 0.774023 0.892839 0.079 Uiso 0.25 1 calc R U P . .
H52B H 0.659051 0.791322 0.963766 0.079 Uiso 0.25 1 calc R U P . .
H52C H 0.531840 0.723137 0.958116 0.079 Uiso 0.25 1 calc R U P . .
C27 C 0.0210(8) 0.3458(7) 0.4556(5) 0.0468(9) Uani 1 1 d D . . . .
H27A H 0.073922 0.347613 0.497393 0.056 Uiso 1 1 calc R U . . .
H27B H 0.033930 0.295996 0.425875 0.056 Uiso 1 1 calc R U . . .
C28 C -0.0958(8) 0.3139(8) 0.4761(5) 0.0468(9) Uani 1 1 d D . . . .
H28A H -0.135288 0.258502 0.449117 0.070 Uiso 1 1 calc R U . . .
H28B H -0.140632 0.360306 0.468824 0.070 Uiso 1 1 calc R U . . .
H28C H -0.091057 0.300948 0.524273 0.070 Uiso 1 1 calc 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 '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
O8 Tb1 Tb1 65.89(14) 2_776 2_777 ?
O8 Tb1 O2 77.5(2) 2_776 2_777 ?
O8 Tb1 O9 131.8(2) 2_776 1_556 ?
O8 Tb1 O1 67.99(18) 2_776 2_777 ?
O8 Tb1 O10 138.7(2) 2_776 . ?
O8 Tb1 O6 136.3(3) 2_776 1_656 ?
O8 Tb1 O4 71.5(2) 2_776 1_655 ?
O8 Tb1 O3 73.0(3) 2_776 1_655 ?
O8 Tb1 C1 73.0(2) 2_776 2_777 ?
O8 Tb1 C14 69.1(3) 2_776 1_655 ?
O2 Tb1 Tb1 84.06(13) 2_777 2_777 ?
O2 Tb1 O1 49.73(18) 2_777 2_777 ?
O2 Tb1 O4 129.8(2) 2_777 1_655 ?
O2 Tb1 O3 80.4(2) 2_777 1_655 ?
O2 Tb1 C1 24.5(2) 2_777 2_777 ?
O2 Tb1 C14 105.6(3) 2_777 1_655 ?
O9 Tb1 Tb1 68.33(15) 1_556 2_777 ?
O9 Tb1 O2 83.7(2) 1_556 2_777 ?
O9 Tb1 O1 66.01(18) 1_556 2_777 ?
O9 Tb1 O10 74.2(2) 1_556 . ?
O9 Tb1 O6 75.2(2) 1_556 1_656 ?
O9 Tb1 O4 145.8(2) 1_556 1_655 ?
O9 Tb1 O3 146.2(3) 1_556 1_655 ?
O9 Tb1 C1 71.8(2) 1_556 2_777 ?
O9 Tb1 C14 159.1(3) 1_556 1_655 ?
O1 Tb1 Tb1 42.74(14) . 2_777 ?
O1 Tb1 Tb1 34.62(12) 2_777 2_777 ?
O1 Tb1 O8 75.3(2) . 2_776 ?
O1 Tb1 O2 126.46(19) . 2_777 ?
O1 Tb1 O9 81.5(2) . 1_556 ?
O1 Tb1 O1 77.4(2) . 2_777 ?
O1 Tb1 O10 79.2(2) . . ?
O1 Tb1 O6 148.4(3) . 1_656 ?
O1 Tb1 O4 82.3(2) . 1_655 ?
O1 Tb1 O3 131.6(2) . 1_655 ?
O1 Tb1 C1 102.6(2) . 2_777 ?
O1 Tb1 C1 25.3(2) 2_777 2_777 ?
O1 Tb1 C14 106.3(3) . 1_655 ?
O1 Tb1 C14 134.2(3) 2_777 1_655 ?
O10 Tb1 Tb1 113.1(2) . 2_777 ?
O10 Tb1 O2 143.3(2) . 2_777 ?
O10 Tb1 O1 136.1(2) . 2_777 ?
O10 Tb1 O6 74.1(3) . 1_656 ?
O10 Tb1 O4 73.3(3) . 1_655 ?
O10 Tb1 O3 102.1(3) . 1_655 ?
O10 Tb1 C1 145.2(2) . 2_777 ?
O10 Tb1 C14 88.0(3) . 1_655 ?
O6 Tb1 Tb1 138.17(18) 1_656 2_777 ?
O6 Tb1 O2 72.1(2) 1_656 2_777 ?
O6 Tb1 O1 111.0(2) 1_656 2_777 ?
O6 Tb1 O4 105.6(3) 1_656 1_655 ?
O6 Tb1 O3 71.6(3) 1_656 1_655 ?
O6 Tb1 C1 90.1(2) 1_656 2_777 ?
O6 Tb1 C14 89.6(3) 1_656 1_655 ?
O4 Tb1 Tb1 116.0(2) 1_655 2_777 ?
O4 Tb1 O1 138.0(2) 1_655 2_777 ?
O4 Tb1 C1 141.4(2) 1_655 2_777 ?
O4 Tb1 C14 26.1(3) 1_655 1_655 ?
O3 Tb1 Tb1 138.3(2) 1_655 2_777 ?
O3 Tb1 O1 121.1(2) 1_655 2_777 ?
O3 Tb1 O4 53.4(3) 1_655 1_655 ?
O3 Tb1 C1 101.9(3) 1_655 2_777 ?
O3 Tb1 C14 27.4(3) 1_655 1_655 ?
C1 Tb1 Tb1 59.90(17) 2_777 2_777 ?
C14 Tb1 Tb1 130.4(3) 1_655 2_777 ?
C14 Tb1 C1 123.4(3) 1_655 2_777 ?
C24 O5 C25 114.1(7) . . ?
C47 O8 Tb1 136.4(5) . 2_776 ?
C1 O2 Tb1 102.5(5) . 2_777 ?
C47 O9 Tb1 134.7(5) . 1_554 ?
Tb1 O1 Tb1 102.64(19) . 2_777 ?
C1 O1 Tb1 170.6(5) . . ?
C1 O1 Tb1 85.8(5) . 2_777 ?
C50 O10 Tb1 124.5(7) . . ?
C40 O6 Tb1 135.5(8) . 1_454 ?
C14 O4 Tb1 91.4(7) . 1_455 ?
C23 C24 O5 120.6(10) . . ?
C23 C24 C22 118.5(9) . 2_666 ?
C22 C24 O5 120.9(10) 2_666 . ?
C19 C20 H20 120.6 . . ?
C19 C20 C8 118.9(8) . . ?
C8 C20 H20 120.6 . . ?
C24 C23 C22 121.2(11) . . ?
C24 C23 C29 126.0(9) . . ?
C22 C23 C29 112.8(10) . . ?
C14 O3 Tb1 92.7(6) . 1_455 ?
C20 C19 C21 125.6(7) . . ?
C18 C19 C20 121.3(7) . . ?
C18 C19 C21 112.9(7) . . ?
C20 C8 C5 118.3(7) . . ?
C9 C8 C20 119.4(7) . . ?
C9 C8 C5 122.3(7) . . ?
C19 C18 C17 120.0(7) . . ?
C19 C18 C29 113.7(7) . . ?
C17 C18 C29 125.7(7) . . ?
C24 C22 C23 120.3(10) 2_666 . ?
C24 C22 C21 126.3(9) 2_666 . ?
C23 C22 C21 113.4(10) . . ?
C4 C3 H3 120.1 . . ?
C4 C3 C2 119.8(8) . . ?
C2 C3 H3 120.1 . . ?
C18 C17 H17 119.9 . . ?
C18 C17 C9 120.2(8) . . ?
C9 C17 H17 119.9 . . ?
C19 C21 H21 113.0 . . ?
C22 C21 C19 103.8(6) . . ?
C22 C21 H21 113.0 . . ?
C22 C21 C31 105.5(7) . . ?
C31 C21 C19 108.0(6) . . ?
C31 C21 H21 113.0 . . ?
C30 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C30 120.3(8) . . ?
O8 C47 C46 116.2(7) . . ?
O9 C47 O8 125.9(7) . . ?
O9 C47 C46 117.9(7) . . ?
C49 C43 C33 121.5(7) . . ?
C49 C43 C44 118.0(7) . . ?
C44 C43 C33 120.5(7) . . ?
C4 C5 C8 119.9(7) . . ?
C6 C5 C8 121.6(7) . . ?
C6 C5 C4 118.5(7) . . ?
C8 C9 C10 122.5(7) . . ?
C17 C9 C8 120.1(7) . . ?
C17 C9 C10 117.1(8) . . ?
C35 C30 C29 126.4(7) . . ?
C35 C30 C31 119.4(7) . . ?
C31 C30 C29 114.0(7) . . ?
C3 C4 C5 120.8(7) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C48 C46 C47 120.6(7) . . ?
C48 C46 C45 119.2(7) . . ?
C45 C46 C47 120.2(7) . . ?
C23 C29 H29 113.3 . . ?
C18 C29 C23 103.9(7) . . ?
C18 C29 H29 113.3 . . ?
C30 C29 C23 104.6(7) . . ?
C30 C29 C18 107.6(6) . . ?
C30 C29 H29 113.3 . . ?
C34 C33 C43 121.9(7) . . ?
C32 C33 C43 120.0(7) . . ?
C32 C33 C34 118.1(7) . . ?
C3 C2 C1 120.7(8) . . ?
C7 C2 C3 119.9(8) . . ?
C7 C2 C1 119.5(8) . . ?
C35 C34 C33 120.5(7) . . ?
C35 C34 C36 117.1(8) . . ?
C33 C34 C36 122.0(7) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 C33 121.8(8) . . ?
C31 C32 H32 119.1 . . ?
C2 C7 H7 120.0 . . ?
C2 C7 C6 120.1(8) . . ?
C6 C7 H7 120.0 . . ?
C11 C10 C9 119.9(8) . . ?
C11 C10 C16 119.5(8) . . ?
C16 C10 C9 120.4(8) . . ?
C43 C49 H49 119.3 . . ?
C48 C49 C43 121.3(8) . . ?
C48 C49 H49 119.3 . . ?
C5 C6 C7 120.9(8) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.8(9) . . ?
C12 C11 H11 119.1 . . ?
C43 C44 H44 119.6 . . ?
C45 C44 C43 120.7(8) . . ?
C45 C44 H44 119.6 . . ?
C36 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C36 120.5(8) . . ?
C30 C31 C21 112.0(6) . . ?
C32 C31 C21 128.0(7) . . ?
C32 C31 C30 119.8(7) . . ?
C42 C36 C34 120.3(8) . . ?
C42 C36 C37 118.2(8) . . ?
C37 C36 C34 121.4(7) . . ?
C38 C39 C41 119.5(10) . . ?
C38 C39 C40 120.2(10) . . ?
C41 C39 C40 120.3(10) . . ?
C46 C48 H48 119.8 . . ?
C49 C48 C46 120.4(8) . . ?
C49 C48 H48 119.8 . . ?
C46 C45 C44 120.3(8) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C36 C37 H37 119.5 . . ?
C38 C37 C36 121.0(8) . . ?
C38 C37 H37 119.5 . . ?
C11 C12 H12 121.0 . . ?
C13 C12 C11 118.0(9) . . ?
C13 C12 H12 121.0 . . ?
C10 C16 H16 120.4 . . ?
C15 C16 C10 119.1(9) . . ?
C15 C16 H16 120.4 . . ?
O2 C1 Tb1 53.0(4) . 2_777 ?
O2 C1 O1 121.3(7) . . ?
O2 C1 C2 118.4(7) . . ?
O1 C1 Tb1 68.9(4) . 2_777 ?
O1 C1 C2 120.2(7) . . ?
C2 C1 Tb1 167.1(6) . 2_777 ?
C12 C13 C15 120.9(9) . . ?
C12 C13 C14 118.0(11) . . ?
C15 C13 C14 121.0(11) . . ?
C16 C15 C13 120.5(10) . . ?
C16 C15 H15 119.8 . . ?
C13 C15 H15 119.8 . . ?
C50 N1 C51 119.8(8) . . ?
C50 N1 C53 121.0(9) . . ?
C53 N1 C51 119.1(8) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 C39 120.3(9) . . ?
C37 C38 H38 119.9 . . ?
O4 C14 Tb1 62.6(5) . 1_455 ?
O4 C14 O3 122.4(9) . . ?
O4 C14 C13 119.8(11) . . ?
O3 C14 Tb1 59.9(5) . 1_455 ?
O3 C14 C13 117.6(11) . . ?
C13 C14 Tb1 171.5(9) . 1_455 ?
C42 C41 C39 120.5(9) . . ?
C42 C41 H41 119.8 . . ?
C39 C41 H41 119.8 . . ?
O10 C50 N1 124.3(10) . . ?
O10 C50 H50 117.9 . . ?
N1 C50 H50 117.9 . . ?
O6 C40 C39 119.8(10) . . ?
O6 C40 O7 124.0(10) . . ?
O7 C40 C39 115.5(10) . . ?
O5 C25 H25A 110.2 . . ?
O5 C25 H25B 110.2 . . ?
O5 C25 C26 107.6(8) . . ?
H25A C25 H25B 108.5 . . ?
C26 C25 H25A 110.2 . . ?
C26 C25 H25B 110.2 . . ?
N1 C51 H51A 110.1 . . ?
N1 C51 H51B 110.1 . . ?
N1 C51 C52 107.8(13) . . ?
H51A C51 H51B 108.5 . . ?
C52 C51 H51A 110.1 . . ?
C52 C51 H51B 110.1 . . ?
N1 C53 H53B 108.0 . . ?
N1 C53 H53A 108.0 . . ?
H53B C53 H53A 107.2 . . ?
C54 C53 N1 117.2(11) . . ?
C54 C53 H53B 108.0 . . ?
C54 C53 H53A 108.0 . . ?
C25 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 C25 113.8(10) . . ?
C27 C26 H26A 108.8 . . ?
C27 C26 H26B 108.8 . . ?
C53 C54 H54C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54C C54 H54A 109.5 . . ?
H54C C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C26 C27 H27A 104.9 . . ?
C26 C27 H27B 104.9 . . ?
C26 C27 C28 129.5(10) . . ?
H27A C27 H27B 105.8 . . ?
C28 C27 H27A 104.9 . . ?
C28 C27 H27B 104.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
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 Tb1 3.9775(9) 2_777 ?
Tb1 O8 2.365(5) 2_776 ?
Tb1 O2 2.418(6) 2_777 ?
Tb1 O9 2.374(5) 1_556 ?
Tb1 O1 2.766(5) 2_777 ?
Tb1 O1 2.316(6) . ?
Tb1 O10 2.391(7) . ?
Tb1 O6 2.410(7) 1_656 ?
Tb1 O4 2.505(7) 1_655 ?
Tb1 O3 2.444(7) 1_655 ?
Tb1 C1 2.957(8) 2_777 ?
Tb1 C14 2.821(10) 1_655 ?
O5 C24 1.381(10) . ?
O5 C25 1.435(10) . ?
O8 C47 1.249(10) . ?
O2 C1 1.258(10) . ?
O9 C47 1.238(10) . ?
O1 C1 1.269(10) . ?
O10 C50 1.248(11) . ?
O6 C40 1.272(14) . ?
O4 C14 1.240(15) . ?
C24 C23 1.380(16) . ?
C24 C22 1.383(16) 2_666 ?
C20 H20 0.9500 . ?
C20 C19 1.395(11) . ?
C20 C8 1.422(11) . ?
C23 C22 1.401(15) . ?
C23 C29 1.530(14) . ?
O3 C14 1.298(15) . ?
C19 C18 1.387(12) . ?
C19 C21 1.534(10) . ?
C8 C5 1.492(11) . ?
C8 C9 1.407(12) . ?
C18 C17 1.388(11) . ?
C18 C29 1.526(10) . ?
C22 C21 1.521(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(11) . ?
C3 C2 1.398(12) . ?
C17 H17 0.9500 . ?
C17 C9 1.399(11) . ?
C21 H21 1.0000 . ?
C21 C31 1.524(10) . ?
C35 H35 0.9500 . ?
C35 C30 1.392(11) . ?
C35 C34 1.391(11) . ?
C47 C46 1.511(11) . ?
C43 C33 1.484(11) . ?
C43 C49 1.392(12) . ?
C43 C44 1.398(11) . ?
C5 C4 1.407(12) . ?
C5 C6 1.384(12) . ?
C9 C10 1.497(11) . ?
C30 C29 1.518(10) . ?
C30 C31 1.408(12) . ?
C4 H4 0.9500 . ?
C46 C48 1.387(12) . ?
C46 C45 1.389(12) . ?
C29 H29 1.0000 . ?
C33 C34 1.413(12) . ?
C33 C32 1.395(11) . ?
C2 C7 1.381(12) . ?
C2 C1 1.507(11) . ?
C34 C36 1.509(11) . ?
C32 H32 0.9500 . ?
C32 C31 1.373(11) . ?
C7 H7 0.9500 . ?
C7 C6 1.404(11) . ?
C10 C11 1.393(13) . ?
C10 C16 1.393(13) . ?
C49 H49 0.9500 . ?
C49 C48 1.383(12) . ?
C6 H6 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.385(12) . ?
C44 H44 0.9500 . ?
C44 C45 1.394(11) . ?
C42 H42 0.9500 . ?
C42 C36 1.397(12) . ?
C42 C41 1.374(13) . ?
C36 C37 1.404(13) . ?
C39 C38 1.383(15) . ?
C39 C41 1.392(15) . ?
C39 C40 1.490(15) . ?
C48 H48 0.9500 . ?
C45 H45 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.367(13) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(16) . ?
C16 H16 0.9500 . ?
C16 C15 1.384(13) . ?
C13 C15 1.398(16) . ?
C13 C14 1.509(14) . ?
C15 H15 0.9500 . ?
N1 C50 1.307(11) . ?
N1 C51 1.487(11) . ?
N1 C53 1.472(11) . ?
C38 H38 0.9500 . ?
C41 H41 0.9500 . ?
C50 H50 0.9500 . ?
C40 O7 1.320(15) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.500(12) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.553(18) . ?
C53 H53B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 C54 1.449(14) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.423(13) . ?
C54 H54C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.436(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
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 O8 C47 O9 -31.7(13) 2_776 . . . ?
Tb1 O8 C47 C46 150.1(6) 2_776 . . . ?
Tb1 O2 C1 O1 9.1(8) 2_777 . . . ?
Tb1 O2 C1 C2 -168.7(6) 2_777 . . . ?
Tb1 O9 C47 O8 -6.0(13) 1_554 . . . ?
Tb1 O9 C47 C46 172.2(5) 1_554 . . . ?
Tb1 O1 C1 O2 -7.8(7) 2_777 . . . ?
Tb1 O1 C1 C2 169.9(7) 2_777 . . . ?
Tb1 O10 C50 N1 156.5(10) . . . . ?
Tb1 O6 C40 C39 112.6(12) 1_454 . . . ?
Tb1 O6 C40 O7 -77.2(18) 1_454 . . . ?
Tb1 O4 C14 O3 3.9(13) 1_455 . . . ?
Tb1 O4 C14 C13 -170.7(11) 1_455 . . . ?
Tb1 O3 C14 O4 -4.0(13) 1_455 . . . ?
Tb1 O3 C14 C13 170.7(10) 1_455 . . . ?
O5 C24 C23 C22 178.2(9) . . . . ?
O5 C24 C23 C29 -1.2(15) . . . . ?
O5 C25 C26 C27 -67.3(13) . . . . ?
O8 C47 C46 C48 179.6(8) . . . . ?
O8 C47 C46 C45 -2.0(11) . . . . ?
O9 C47 C46 C48 1.2(12) . . . . ?
O9 C47 C46 C45 179.6(8) . . . . ?
C24 O5 C25 C26 180.0(10) . . . . ?
C24 C23 C22 C24 0.7(17) . . . 2_666 ?
C24 C23 C22 C21 -179.0(9) . . . . ?
C24 C23 C29 C18 122.5(10) . . . . ?
C24 C23 C29 C30 -124.8(10) . . . . ?
C24 C22 C21 C19 -123.1(10) 2_666 . . . ?
C24 C22 C21 C31 123.5(10) 2_666 . . . ?
C20 C19 C18 C17 -1.9(11) . . . . ?
C20 C19 C18 C29 -174.2(7) . . . . ?
C20 C19 C21 C22 117.3(8) . . . . ?
C20 C19 C21 C31 -131.0(8) . . . . ?
C20 C8 C5 C4 -47.2(11) . . . . ?
C20 C8 C5 C6 135.5(8) . . . . ?
C20 C8 C9 C17 -2.0(11) . . . . ?
C20 C8 C9 C10 171.1(7) . . . . ?
C23 C22 C21 C19 56.7(10) . . . . ?
C23 C22 C21 C31 -56.8(10) . . . . ?
C19 C20 C8 C5 176.6(7) . . . . ?
C19 C20 C8 C9 -1.2(11) . . . . ?
C19 C18 C17 C9 -1.4(11) . . . . ?
C19 C18 C29 C23 56.3(8) . . . . ?
C19 C18 C29 C30 -54.3(8) . . . . ?
C19 C21 C31 C30 -55.1(8) . . . . ?
C19 C21 C31 C32 129.5(8) . . . . ?
C8 C20 C19 C18 3.1(11) . . . . ?
C8 C20 C19 C21 -171.2(7) . . . . ?
C8 C5 C4 C3 -176.0(8) . . . . ?
C8 C5 C6 C7 176.3(8) . . . . ?
C8 C9 C10 C11 -50.3(12) . . . . ?
C8 C9 C10 C16 135.4(9) . . . . ?
C18 C19 C21 C22 -57.5(8) . . . . ?
C18 C19 C21 C31 54.2(8) . . . . ?
C18 C17 C9 C8 3.3(12) . . . . ?
C18 C17 C9 C10 -170.1(7) . . . . ?
C22 C24 C23 C22 -0.7(16) 2_666 . . . ?
C22 C24 C23 C29 179.9(9) 2_666 . . . ?
C22 C23 C29 C18 -56.9(10) . . . . ?
C22 C23 C29 C30 55.8(10) . . . . ?
C22 C21 C31 C30 55.5(8) . . . . ?
C22 C21 C31 C32 -119.9(9) . . . . ?
C3 C2 C7 C6 1.7(13) . . . . ?
C3 C2 C1 Tb1 138(2) . . . 2_777 ?
C3 C2 C1 O2 -177.3(7) . . . . ?
C3 C2 C1 O1 4.9(11) . . . . ?
C17 C18 C29 C23 -115.5(8) . . . . ?
C17 C18 C29 C30 133.9(8) . . . . ?
C17 C9 C10 C11 123.0(9) . . . . ?
C17 C9 C10 C16 -51.3(11) . . . . ?
C21 C19 C18 C17 173.2(7) . . . . ?
C21 C19 C18 C29 0.8(9) . . . . ?
C35 C30 C29 C23 118.9(9) . . . . ?
C35 C30 C29 C18 -131.0(8) . . . . ?
C35 C30 C31 C21 -174.9(7) . . . . ?
C35 C30 C31 C32 0.9(11) . . . . ?
C35 C34 C36 C42 -122.9(9) . . . . ?
C35 C34 C36 C37 53.7(11) . . . . ?
C47 C46 C48 C49 178.2(8) . . . . ?
C47 C46 C45 C44 -179.4(8) . . . . ?
C43 C33 C34 C35 -178.1(7) . . . . ?
C43 C33 C34 C36 9.6(11) . . . . ?
C43 C33 C32 C31 179.0(7) . . . . ?
C43 C49 C48 C46 1.7(14) . . . . ?
C43 C44 C45 C46 0.5(13) . . . . ?
C5 C8 C9 C17 -179.7(7) . . . . ?
C5 C8 C9 C10 -6.6(12) . . . . ?
C9 C8 C5 C4 130.5(9) . . . . ?
C9 C8 C5 C6 -46.8(11) . . . . ?
C9 C10 C11 C12 -179.0(9) . . . . ?
C9 C10 C16 C15 176.3(8) . . . . ?
C30 C35 C34 C33 -1.4(11) . . . . ?
C30 C35 C34 C36 171.3(7) . . . . ?
C4 C3 C2 C7 -1.3(12) . . . . ?
C4 C3 C2 C1 179.2(7) . . . . ?
C4 C5 C6 C7 -1.0(12) . . . . ?
C29 C23 C22 C24 -179.8(8) . . . 2_666 ?
C29 C23 C22 C21 0.4(11) . . . . ?
C29 C18 C17 C9 169.9(7) . . . . ?
C29 C30 C31 C21 1.3(9) . . . . ?
C29 C30 C31 C32 177.1(7) . . . . ?
C33 C43 C49 C48 179.4(8) . . . . ?
C33 C43 C44 C45 179.4(8) . . . . ?
C33 C34 C36 C42 49.7(12) . . . . ?
C33 C34 C36 C37 -133.7(8) . . . . ?
C33 C32 C31 C21 174.6(7) . . . . ?
C33 C32 C31 C30 -0.5(11) . . . . ?
C2 C3 C4 C5 -0.2(13) . . . . ?
C2 C7 C6 C5 -0.5(13) . . . . ?
C34 C35 C30 C29 -175.7(7) . . . . ?
C34 C35 C30 C31 0.1(11) . . . . ?
C34 C33 C32 C31 -0.9(11) . . . . ?
C34 C36 C37 C38 -175.9(8) . . . . ?
C32 C33 C34 C35 1.8(11) . . . . ?
C32 C33 C34 C36 -170.5(7) . . . . ?
C7 C2 C1 Tb1 -42(3) . . . 2_777 ?
C7 C2 C1 O2 3.2(11) . . . . ?
C7 C2 C1 O1 -174.6(7) . . . . ?
C10 C11 C12 C13 4.9(16) . . . . ?
C10 C16 C15 C13 0.1(15) . . . . ?
C49 C43 C33 C34 -122.9(9) . . . . ?
C49 C43 C33 C32 57.2(11) . . . . ?
C49 C43 C44 C45 1.0(13) . . . . ?
C6 C5 C4 C3 1.3(13) . . . . ?
C11 C10 C16 C15 2.1(13) . . . . ?
C11 C12 C13 C15 -2.7(17) . . . . ?
C11 C12 C13 C14 -180.0(10) . . . . ?
C44 C43 C33 C34 58.7(11) . . . . ?
C44 C43 C33 C32 -121.2(9) . . . . ?
C44 C43 C49 C48 -2.1(13) . . . . ?
C42 C36 C37 C38 0.7(13) . . . . ?
C31 C30 C29 C23 -57.0(9) . . . . ?
C31 C30 C29 C18 53.0(9) . . . . ?
C36 C42 C41 C39 -0.5(18) . . . . ?
C36 C37 C38 C39 0.2(15) . . . . ?
C48 C46 C45 C44 -1.0(13) . . . . ?
C45 C46 C48 C49 -0.2(13) . . . . ?
C12 C13 C15 C16 0.3(17) . . . . ?
C12 C13 C14 O4 -162.1(12) . . . . ?
C12 C13 C14 O3 23.1(18) . . . . ?
C16 C10 C11 C12 -4.7(14) . . . . ?
C1 C2 C7 C6 -178.8(7) . . . . ?
C15 C13 C14 O4 20.6(19) . . . . ?
C15 C13 C14 O3 -154.2(12) . . . . ?
C38 C39 C41 C42 1.4(19) . . . . ?
C38 C39 C40 O6 0(2) . . . . ?
C38 C39 C40 O7 -170.7(12) . . . . ?
C14 C13 C15 C16 177.4(10) . . . . ?
C41 C42 C36 C34 176.1(9) . . . . ?
C41 C42 C36 C37 -0.6(14) . . . . ?
C41 C39 C38 C37 -1.3(18) . . . . ?
C41 C39 C40 O6 -178.1(12) . . . . ?
C41 C39 C40 O7 10.9(19) . . . . ?
C50 N1 C51 C52 -84(2) . . . . ?
C50 N1 C53 C54 -116.0(15) . . . . ?
C40 C39 C38 C37 -179.7(11) . . . . ?
C40 C39 C41 C42 179.8(12) . . . . ?
C25 O5 C24 C23 89.7(12) . . . . ?
C25 O5 C24 C22 -91.4(11) . . . 2_666 ?
C25 C26 C27 C28 170.4(11) . . . . ?
C51 N1 C50 O10 -2(2) . . . . ?
C51 N1 C53 C54 68.9(16) . . . . ?
C53 N1 C50 O10 -177.5(12) . . . . ?
C53 N1 C51 C52 92(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 -0.026 -0.200 0.949 1455.5 242.3 ?
2 0.500 0.000 0.000 127.1 34.5 ?
