#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:28:43 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281495 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/20/7062066.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_7062066
loop_
_publ_author_name
'Yan, Han'
'Che, Zi-Wei'
'Sun, Wen-Bin'
_publ_section_title
;
 Multifunctional LnIII complexes with SMM, luminescence and MCE properties
 constructed using selected phosphine oxide and diketonate
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              140
_journal_page_last               146
_journal_paper_doi               10.1039/D2NJ03544H
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C56 H70 O16 P2 Tb2'
_chemical_formula_sum            'C56 H70 O16 P2 Tb2'
_chemical_formula_weight         1378.90
_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     iterative
_audit_creation_date             2022-04-17
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-06-22 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                116.775(4)
_cell_angle_beta                 94.703(3)
_cell_angle_gamma                90.557(3)
_cell_formula_units_Z            1
_cell_length_a                   11.0522(5)
_cell_length_b                   12.2463(4)
_cell_length_c                   12.2833(5)
_cell_measurement_reflns_used    7245
_cell_measurement_temperature    298
_cell_measurement_theta_max      29.0270
_cell_measurement_theta_min      3.6970
_cell_volume                     1477.24(12)
_computing_cell_refinement       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00  33.00   1.00    3.75    --   16.76 -57.00 120.00   76
  2  ω      0.00  83.00   1.00    3.75    --   16.76  38.00  60.00   83
  3  ω    -10.00  17.00   1.00    3.75    --   16.76  77.00-120.00   27
  4  ω     -8.00  39.00   1.00    3.75    --   16.76  77.00   0.00   47
  5  ω     -5.00  27.00   1.00    3.75    --   16.76  77.00 120.00   32
  6  ω    -46.00 -12.00   1.00    3.75    --   16.76 -57.00  90.00   34
  7  ω     45.00  72.00   1.00    3.75    --   16.76 178.00 -60.00   27
  8  ω     11.00  78.00   1.00    3.75    --   16.76  57.00 -90.00   67
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0067478000
_diffrn_orient_matrix_UB_12      -0.0142678000
_diffrn_orient_matrix_UB_13      -0.0629829000
_diffrn_orient_matrix_UB_21      0.0627329000
_diffrn_orient_matrix_UB_22      -0.0112629000
_diffrn_orient_matrix_UB_23      -0.0036189000
_diffrn_orient_matrix_UB_31      -0.0133065000
_diffrn_orient_matrix_UB_32      -0.0623698000
_diffrn_orient_matrix_UB_33      -0.0155894000
_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  0.0300
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.838
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12831
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.838
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.238
_diffrn_reflns_theta_min         3.181
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.493
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_description       block
_exptl_crystal_F_000             694
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         6723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0326
_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)+(0.0218P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0591
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5575
_reflns_number_total             6723
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj03544h2.cif
_cod_data_source_block           c-285_auto
_cod_depositor_comments
'Adding full bibliography for 7062065--7062070.cif.'
_cod_original_cell_volume        1477.24(11)
_cod_database_code               7062066
_shelx_shelxl_version_number     2018/3
_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   0.789
_shelx_estimated_absorpt_t_min   0.522
_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,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C5(H5), C4(H4), C3(H3), C16(H16), C13(H13), C12(H12),
 C22(H22), C26(H26), C11(H11), C9(H9), C10(H10)
2.c Fitted hexagon refined as free rotating group:
 C2(C7,C6,C5,C4,C3)
2.d X=CH2 refined with riding coordinates:
 O2(H2A,H2B)
2.e Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C20(H20A,H20B,
 H20C), C28(H28A,H28B,H28C), C18(H18A,H18B,H18C)
;
_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 1.879
_oxdiff_exptl_absorpt_empirical_full_min 0.700
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 0.82280(2) 0.44677(2) 0.28679(2) 0.02350(5) Uani 1 1 d . . . . .
P1 P 0.56163(8) 0.63570(7) 0.44224(8) 0.02451(19) Uani 1 1 d . . . . .
O3 O 0.9519(2) 0.62763(19) 0.4063(2) 0.0339(6) Uani 1 1 d . . . . .
O2 O 0.85815(19) 0.46043(18) 0.49099(18) 0.0283(5) Uani 1 1 d . . . . .
H2A H 0.873411 0.536466 0.558861 0.042 Uiso 1 1 calc R U . . .
H2B H 0.856380 0.389621 0.501100 0.042 Uiso 1 1 calc R U . . .
O8 O 0.7906(2) 0.25321(19) 0.2801(2) 0.0363(6) Uani 1 1 d . . . . .
O7 O 0.6277(2) 0.3667(2) 0.1884(2) 0.0397(6) Uani 1 1 d . . . . .
O6 O 1.0214(2) 0.37421(19) 0.2891(2) 0.0347(6) Uani 1 1 d . . . . .
O1 O 0.6812(2) 0.58789(19) 0.4000(2) 0.0331(6) Uani 1 1 d . . . . .
O5 O 0.8581(2) 0.3185(2) 0.0851(2) 0.0387(6) Uani 1 1 d . . . . .
O4 O 0.8114(2) 0.5666(2) 0.1851(2) 0.0390(6) Uani 1 1 d . . . . .
C1 C 0.5043(3) 0.5704(3) 0.5342(3) 0.0305(8) Uani 1 1 d . . . . .
H1A H 0.557576 0.596844 0.609309 0.037 Uiso 1 1 calc R U . . .
H1B H 0.424374 0.599906 0.556046 0.037 Uiso 1 1 calc R U . . .
C2 C 0.5773(2) 0.79881(15) 0.5345(2) 0.0290(8) Uani 1 1 d G . . . .
C7 C 0.6701(2) 0.8619(2) 0.5131(3) 0.0667(14) Uani 1 1 d G . . . .
H7 H 0.723106 0.819324 0.454868 0.080 Uiso 1 1 calc R U . . .
C6 C 0.6837(3) 0.9888(2) 0.5786(3) 0.0843(17) Uani 1 1 d G . . . .
H6 H 0.745811 1.031011 0.564214 0.101 Uiso 1 1 calc R U . . .
C5 C 0.6045(3) 1.05247(15) 0.6656(3) 0.0711(15) Uani 1 1 d G . . . .
H5 H 0.613613 1.137325 0.709394 0.085 Uiso 1 1 calc R U . . .
C4 C 0.5117(3) 0.9893(2) 0.6870(3) 0.111(2) Uani 1 1 d G . . . .
H4 H 0.458709 1.031953 0.745230 0.133 Uiso 1 1 calc R U . . .
C3 C 0.4981(3) 0.8625(2) 0.6215(3) 0.0853(19) Uani 1 1 d G . . . .
H3 H 0.436002 0.820266 0.635885 0.102 Uiso 1 1 calc R U . . .
C14 C 0.9667(3) 0.7295(3) 0.4036(3) 0.0368(9) Uani 1 1 d . . . . .
C16 C 0.9187(3) 0.7550(3) 0.3100(3) 0.0409(10) Uani 1 1 d . . . . .
H16 H 0.936032 0.832589 0.317289 0.049 Uiso 1 1 calc R U . . .
C13 C 0.4811(3) 0.6013(3) 0.2102(3) 0.0350(9) Uani 1 1 d . . . . .
H13 H 0.563027 0.600835 0.197998 0.042 Uiso 1 1 calc R U . . .
C19 C 1.0678(3) 0.2771(3) 0.2166(3) 0.0352(9) Uani 1 1 d . . . . .
C8 C 0.4465(3) 0.6104(3) 0.3193(3) 0.0262(7) Uani 1 1 d . . . . .
C17 C 0.8465(3) 0.6728(3) 0.2058(3) 0.0382(9) Uani 1 1 d . . . . .
C27 C 0.5816(3) 0.2602(3) 0.1278(3) 0.0399(9) Uani 1 1 d . . . . .
C24 C 0.7337(4) 0.1570(3) 0.2004(3) 0.0390(9) Uani 1 1 d . . . . .
C12 C 0.3940(4) 0.5927(3) 0.1196(3) 0.0453(10) Uani 1 1 d . . . . .
H12 H 0.418021 0.588474 0.046998 0.054 Uiso 1 1 calc R U . . .
C21 C 0.9214(4) 0.2269(3) 0.0366(3) 0.0391(9) Uani 1 1 d . . . . .
C22 C 1.0213(3) 0.2022(3) 0.0970(3) 0.0426(10) Uani 1 1 d . . . . .
H22 H 1.059687 0.129948 0.053813 0.051 Uiso 1 1 calc R U . . .
C26 C 0.6331(4) 0.1553(3) 0.1244(4) 0.0461(11) Uani 1 1 d . . . . .
H26 H 0.597671 0.079554 0.067667 0.055 Uiso 1 1 calc R U . . .
C11 C 0.2740(4) 0.5904(3) 0.1341(4) 0.0498(11) Uani 1 1 d . . . . .
H11 H 0.216236 0.584929 0.072115 0.060 Uiso 1 1 calc R U . . .
C15 C 1.0421(4) 0.8288(3) 0.5115(4) 0.0682(14) Uani 1 1 d . . . . .
H15A H 1.006280 0.844842 0.585490 0.102 Uiso 1 1 calc R U . . .
H15B H 1.044860 0.902076 0.501432 0.102 Uiso 1 1 calc R U . . .
H15C H 1.123106 0.802582 0.516096 0.102 Uiso 1 1 calc R U . . .
C9 C 0.3250(3) 0.6067(4) 0.3333(3) 0.0480(11) Uani 1 1 d . . . . .
H9 H 0.300477 0.611421 0.405833 0.058 Uiso 1 1 calc R U . . .
C23 C 0.8833(4) 0.1408(4) -0.0959(3) 0.0642(14) Uani 1 1 d . . . . .
H23A H 0.801017 0.110361 -0.104096 0.096 Uiso 1 1 calc R U . . .
H23B H 0.935886 0.073519 -0.123730 0.096 Uiso 1 1 calc R U . . .
H23C H 0.888854 0.183762 -0.144371 0.096 Uiso 1 1 calc R U . . .
C25 C 0.7797(4) 0.0377(3) 0.1903(4) 0.0640(14) Uani 1 1 d . . . . .
H25A H 0.863860 0.033335 0.175527 0.096 Uiso 1 1 calc R U . . .
H25B H 0.733486 -0.029281 0.123748 0.096 Uiso 1 1 calc R U . . .
H25C H 0.770981 0.033158 0.265306 0.096 Uiso 1 1 calc R U . . .
C20 C 1.1849(4) 0.2461(4) 0.2657(4) 0.0679(15) Uani 1 1 d . . . . .
H20A H 1.247056 0.308139 0.281435 0.102 Uiso 1 1 calc R U . . .
H20B H 1.209216 0.168294 0.206572 0.102 Uiso 1 1 calc R U . . .
H20C H 1.173102 0.242226 0.340484 0.102 Uiso 1 1 calc R U . . .
C10 C 0.2384(4) 0.5961(4) 0.2403(4) 0.0584(12) Uani 1 1 d . . . . .
H10 H 0.156142 0.592790 0.250300 0.070 Uiso 1 1 calc R U . . .
C28 C 0.4616(4) 0.2463(4) 0.0542(4) 0.0663(14) Uani 1 1 d . . . . .
H28A H 0.416515 0.317828 0.095122 0.099 Uiso 1 1 calc R U . . .
H28B H 0.416193 0.175426 0.046184 0.099 Uiso 1 1 calc R U . . .
H28C H 0.475656 0.236789 -0.025635 0.099 Uiso 1 1 calc R U . . .
C18 C 0.8060(5) 0.7109(4) 0.1100(4) 0.0818(18) Uani 1 1 d . . . . .
H18A H 0.817947 0.646287 0.030664 0.123 Uiso 1 1 calc R U . . .
H18B H 0.852516 0.783340 0.123797 0.123 Uiso 1 1 calc R U . . .
H18C H 0.721343 0.727659 0.113748 0.123 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 0.0033 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
O3 Tb1 O2 73.66(8) . . ?
O8 Tb1 O3 136.98(8) . . ?
O8 Tb1 O2 69.30(7) . . ?
O8 Tb1 O6 75.73(8) . . ?
O8 Tb1 O1 112.13(8) . . ?
O7 Tb1 O3 146.46(8) . . ?
O7 Tb1 O2 114.18(8) . . ?
O7 Tb1 O8 71.46(8) . . ?
O7 Tb1 O6 137.74(7) . . ?
O7 Tb1 O1 72.60(8) . . ?
O6 Tb1 O3 75.17(7) . . ?
O6 Tb1 O2 76.75(8) . . ?
O1 Tb1 O3 78.42(8) . . ?
O1 Tb1 O2 76.15(7) . . ?
O1 Tb1 O6 146.39(7) . . ?
O5 Tb1 O3 119.96(9) . . ?
O5 Tb1 O2 140.23(7) . . ?
O5 Tb1 O8 79.33(8) . . ?
O5 Tb1 O7 76.13(8) . . ?
O5 Tb1 O6 72.20(8) . . ?
O5 Tb1 O1 140.39(8) . . ?
O4 Tb1 O3 72.66(8) . . ?
O4 Tb1 O2 141.97(7) . . ?
O4 Tb1 O8 148.36(8) . . ?
O4 Tb1 O7 85.96(9) . . ?
O4 Tb1 O6 110.63(9) . . ?
O4 Tb1 O1 80.27(8) . . ?
O4 Tb1 O5 73.81(8) . . ?
O1 P1 C1 111.63(15) . . ?
O1 P1 C2 109.76(13) . . ?
O1 P1 C8 113.76(14) . . ?
C1 P1 C8 108.17(16) . . ?
C2 P1 C1 107.63(13) . . ?
C2 P1 C8 105.56(13) . . ?
C14 O3 Tb1 134.0(2) . . ?
Tb1 O2 H2A 120.0 . . ?
Tb1 O2 H2B 120.0 . . ?
H2A O2 H2B 120.0 . . ?
C24 O8 Tb1 131.2(2) . . ?
C27 O7 Tb1 133.4(2) . . ?
C19 O6 Tb1 131.7(2) . . ?
P1 O1 Tb1 158.51(14) . . ?
C21 O5 Tb1 133.4(2) . . ?
C17 O4 Tb1 137.4(2) . . ?
P1 C1 H1A 109.3 . . ?
P1 C1 H1B 109.3 . . ?
C1 C1 P1 111.6(3) 2_666 . ?
C1 C1 H1A 109.3 2_666 . ?
C1 C1 H1B 109.3 2_666 . ?
H1A C1 H1B 108.0 . . ?
C7 C2 P1 117.50(15) . . ?
C7 C2 C3 120.0 . . ?
C3 C2 P1 122.46(15) . . ?
C2 C7 H7 120.0 . . ?
C2 C7 C6 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
O3 C14 C16 124.9(3) . . ?
O3 C14 C15 116.5(3) . . ?
C16 C14 C15 118.6(3) . . ?
C14 C16 H16 117.6 . . ?
C14 C16 C17 124.8(3) . . ?
C17 C16 H16 117.6 . . ?
C8 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C8 119.9(4) . . ?
O6 C19 C22 124.9(3) . . ?
O6 C19 C20 115.9(3) . . ?
C22 C19 C20 119.1(3) . . ?
C13 C8 P1 119.3(3) . . ?
C9 C8 P1 121.8(3) . . ?
C9 C8 C13 118.8(3) . . ?
O4 C17 C16 125.1(3) . . ?
O4 C17 C18 116.0(3) . . ?
C16 C17 C18 118.9(3) . . ?
O7 C27 C26 124.8(3) . . ?
O7 C27 C28 116.7(3) . . ?
C26 C27 C28 118.5(3) . . ?
O8 C24 C26 124.3(3) . . ?
O8 C24 C25 116.3(3) . . ?
C26 C24 C25 119.3(3) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 C13 121.2(4) . . ?
C11 C12 H12 119.4 . . ?
O5 C21 C22 124.4(3) . . ?
O5 C21 C23 115.9(3) . . ?
C22 C21 C23 119.7(3) . . ?
C19 C22 C21 124.8(3) . . ?
C19 C22 H22 117.6 . . ?
C21 C22 H22 117.6 . . ?
C27 C26 H26 118.0 . . ?
C24 C26 C27 124.0(3) . . ?
C24 C26 H26 118.0 . . ?
C12 C11 H11 120.2 . . ?
C12 C11 C10 119.5(4) . . ?
C10 C11 H11 120.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.6(4) . . ?
C10 C9 H9 119.7 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C11 C10 C9 119.9(4) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
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 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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 O3 2.400(2) . ?
Tb1 O2 2.436(2) . ?
Tb1 O8 2.357(2) . ?
Tb1 O7 2.353(2) . ?
Tb1 O6 2.379(2) . ?
Tb1 O1 2.369(2) . ?
Tb1 O5 2.328(2) . ?
Tb1 O4 2.315(2) . ?
P1 O1 1.488(2) . ?
P1 C1 1.800(3) . ?
P1 C2 1.7961(18) . ?
P1 C8 1.803(3) . ?
O3 C14 1.272(4) . ?
O2 H2A 0.9300 . ?
O2 H2B 0.9300 . ?
O8 C24 1.260(4) . ?
O7 C27 1.251(4) . ?
O6 C19 1.266(4) . ?
O5 C21 1.259(4) . ?
O4 C17 1.258(4) . ?
C1 C1 1.537(6) 2_666 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C7 1.3900 . ?
C2 C3 1.3900 . ?
C7 H7 0.9300 . ?
C7 C6 1.3900 . ?
C6 H6 0.9300 . ?
C6 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C3 1.3900 . ?
C3 H3 0.9300 . ?
C14 C16 1.388(5) . ?
C14 C15 1.508(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.395(5) . ?
C13 H13 0.9300 . ?
C13 C8 1.379(5) . ?
C13 C12 1.377(5) . ?
C19 C22 1.384(5) . ?
C19 C20 1.507(5) . ?
C8 C9 1.371(5) . ?
C17 C18 1.488(5) . ?
C27 C26 1.394(5) . ?
C27 C28 1.505(5) . ?
C24 C26 1.385(5) . ?
C24 C25 1.507(5) . ?
C12 H12 0.9300 . ?
C12 C11 1.354(5) . ?
C21 C22 1.391(5) . ?
C21 C23 1.507(5) . ?
C22 H22 0.9300 . ?
C26 H26 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.366(6) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C9 H9 0.9300 . ?
C9 C10 1.386(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C10 H10 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
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 O3 C14 C16 -10.9(6) . . . . ?
Tb1 O3 C14 C15 169.0(3) . . . . ?
Tb1 O8 C24 C26 -30.7(6) . . . . ?
Tb1 O8 C24 C25 150.0(3) . . . . ?
Tb1 O7 C27 C26 14.7(6) . . . . ?
Tb1 O7 C27 C28 -165.6(3) . . . . ?
Tb1 O6 C19 C22 19.0(6) . . . . ?
Tb1 O6 C19 C20 -163.4(3) . . . . ?
Tb1 O5 C21 C22 -23.4(6) . . . . ?
Tb1 O5 C21 C23 156.8(3) . . . . ?
Tb1 O4 C17 C16 4.6(6) . . . . ?
Tb1 O4 C17 C18 -175.3(3) . . . . ?
P1 C2 C7 C6 177.6(2) . . . . ?
P1 C2 C3 C4 -177.5(2) . . . . ?
P1 C8 C9 C10 175.3(3) . . . . ?
O3 C14 C16 C17 0.5(6) . . . . ?
O8 C24 C26 C27 -0.6(7) . . . . ?
O7 C27 C26 C24 8.9(7) . . . . ?
O6 C19 C22 C21 4.4(7) . . . . ?
O1 P1 C1 C1 -55.7(4) . . . 2_666 ?
O1 P1 C2 C7 26.7(2) . . . . ?
O1 P1 C2 C3 -155.74(19) . . . . ?
O1 P1 C8 C13 -27.3(3) . . . . ?
O1 P1 C8 C9 156.3(3) . . . . ?
O5 C21 C22 C19 -2.8(7) . . . . ?
C1 P1 O1 Tb1 72.1(4) . . . . ?
C1 P1 C2 C7 148.4(2) . . . . ?
C1 P1 C2 C3 -34.1(2) . . . . ?
C1 P1 C8 C13 -151.9(3) . . . . ?
C1 P1 C8 C9 31.7(3) . . . . ?
C2 P1 O1 Tb1 -168.6(4) . . . . ?
C2 P1 C1 C1 -176.2(3) . . . 2_666 ?
C2 P1 C8 C13 93.1(3) . . . . ?
C2 P1 C8 C9 -83.3(3) . . . . ?
C2 C7 C6 C5 0.0 . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C7 C6 C5 C4 0.0 . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C14 C16 C17 O4 2.9(7) . . . . ?
C14 C16 C17 C18 -177.3(4) . . . . ?
C13 C8 C9 C10 -1.1(6) . . . . ?
C13 C12 C11 C10 -0.3(6) . . . . ?
C8 P1 O1 Tb1 -50.6(4) . . . . ?
C8 P1 C1 C1 70.2(4) . . . 2_666 ?
C8 P1 C2 C7 -96.3(2) . . . . ?
C8 P1 C2 C3 81.3(2) . . . . ?
C8 C13 C12 C11 -1.5(6) . . . . ?
C8 C9 C10 C11 -0.6(7) . . . . ?
C12 C13 C8 P1 -174.3(3) . . . . ?
C12 C13 C8 C9 2.1(5) . . . . ?
C12 C11 C10 C9 1.3(7) . . . . ?
C15 C14 C16 C17 -179.3(4) . . . . ?
C23 C21 C22 C19 177.0(4) . . . . ?
C25 C24 C26 C27 178.6(4) . . . . ?
C20 C19 C22 C21 -173.1(4) . . . . ?
C28 C27 C26 C24 -170.7(4) . . . . ?
