#------------------------------------------------------------------------------
#$Date: 2023-06-05 07:13:50 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/90/1569015.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_1569015
loop_
_publ_author_name
'Benner, Florian'
'La Droitte, Léo'
'Cador, Olivier'
'Le Guennic, Boris'
'Demir, Selvan'
_publ_section_title
;
 Magnetic hysteresis and large coercivity in bisbenzimidazole
 radical-bridged dilanthanide complexes.
;
_journal_issue                   21
_journal_name_full               'Chemical science'
_journal_page_first              5577
_journal_page_last               5592
_journal_paper_doi               10.1039/d3sc01562a
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C54 H68 N4 Tb2, 2(C7 H8)'
_chemical_formula_sum            'C68 H84 N4 Tb2'
_chemical_formula_weight         1275.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-05-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-05-14 deposited with the CCDC.	2023-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 149.942(18)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   27.9083(18)
_cell_length_b                   13.6251(2)
_cell_length_c                   15.5343(10)
_cell_measurement_reflns_used    8374
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.8150
_cell_measurement_theta_min      3.1630
_cell_volume                     2958.7(16)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     49.00  74.00   0.50    0.95    --   47.70  74.00  32.00   50
  2  ω     86.00 178.00   0.50    3.81    --  107.11  74.00  32.00  184
  3  ω    140.00 177.00   0.50    3.81    --  107.11  57.00  90.00   74
  4  ω    117.00 174.00   0.50    3.81    --  107.11  37.00 -30.00  114
  5  ω    143.00 178.00   0.50    3.81    --  107.11  77.00 -90.00   70
  6  ω     47.00  80.00   0.50    3.81    --  107.11 -74.00 -95.00   66
  7  ω     37.00  65.00   0.50    3.81    --  107.11 -57.00 -30.00   56
  8  ω     39.00  65.00   0.50    3.81    --  107.11 -57.00  30.00   52
  9  ω     35.00  61.00   0.50    3.81    --  107.11 -57.00  60.00   52
 10  ω     40.00  76.00   0.50    3.81    --  107.11-125.00 120.00   72
 11  ω     77.00 102.00   0.50    3.81    --  107.11-125.00 120.00   50
 12  ω     35.00  65.00   0.50    3.81    --  107.11 -57.00 150.00   60
 13  ω     42.00 104.00   0.50    3.81    --  107.11 -99.00 -30.00  124
 14  ω     52.00 102.00   0.50    3.81    --  107.11-125.00 -90.00  100
 15  ω     37.00  65.00   0.50    3.81    --  107.11 -57.00-180.00   56
 16  ω      1.00  26.00   0.50    0.95    --   47.70 -74.00 -95.00   50
 17  ω    -25.00  25.00   0.50    0.95    --   47.70 -19.00 -90.00  100
 18  ω    -26.00  15.00   0.50    0.95    --   47.70 -19.00-150.00   82
 19  ω     38.00  63.00   0.50    3.81    --  107.11 -57.00 -60.00   50
 20  ω    -69.00  19.00   0.50    0.95    --  -47.70  74.00  32.00  176
 21  ω    -39.00 -14.00   0.50    3.81    --  -86.25  37.00-120.00   50
 22  ω    -78.00 -24.00   0.50    3.81    --  -86.25  74.00  32.00  108
 23  ω   -113.00 -27.00   0.50    0.95    --  -47.70 -74.00 -95.00  172
 24  ω   -136.00-111.00   0.50    3.81    --  -86.25 -74.00 -95.00   50
 25  ω   -159.00-133.00   0.50    3.81    --  -86.25 -57.00   0.00   52
 26  ω   -158.00-132.00   0.50    3.81    --  -86.25 -77.00 -30.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0313275000
_diffrn_orient_matrix_UB_12      0.0792548000
_diffrn_orient_matrix_UB_13      0.0162052000
_diffrn_orient_matrix_UB_21      -0.0995509000
_diffrn_orient_matrix_UB_22      -0.0480146000
_diffrn_orient_matrix_UB_23      -0.1485413000
_diffrn_orient_matrix_UB_31      0.0355013000
_diffrn_orient_matrix_UB_32      -0.0647440000
_diffrn_orient_matrix_UB_33      0.1299069000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11155
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.208
_diffrn_reflns_theta_min         3.174
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.915
_exptl_absorpt_correction_T_max  0.764
_exptl_absorpt_correction_T_min  0.411
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       block
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.113
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0251
_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)+(0.0196P)²+10.2906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0620
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3052
_reflns_number_total             3155
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01562a2.cif
_cod_data_source_block           fb315_tbbbim_5_cell_check
_cod_depositor_comments
'Adding full bibliography for 1569012--1569017.cif.'
_cod_original_cell_volume        2958.7(8)
_cod_database_code               1569015
_shelxl_version_number           2013-3
_chemical_oxdiff_formula         C68H84N4Tb2
_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   0.560
_shelx_estimated_absorpt_t_min   0.346
_diffrn_oxdiff_digest_frames
;
01b582c51b2d0432e1f422e9b0bbe32c4d02122c543
;
_diffrn_oxdiff_digest_hkl
;
01743b24eef3a4245fb088edba31b018278de1
;
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C15(0.5) H15A(0.5) H15B(0.5) H15C(0.5) H23A(0.5) H23B(0.5)
 H23C(0.5) C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5) C16(0.5) H16A(0.5) H16B(0.5)
 H16C(0.5) C14(0.5) H14A(0.5) H14B(0.5) H14C(0.5) C20(0.5) H20A(0.5) H20B(0.5)
 H20C(0.5) C19(0.5) H19A(0.5) H19B(0.5) H19C(0.5) C18(0.5) H18A(0.5) H18B(0.5)
 H18C(0.5) C22(0.5) H22A(0.5) H22B(0.5) H22C(0.5) C13(0.5) H13A(0.5) H13B(0.5)
 H13C(0.5) C21(0.5) H21A(0.5) H21B(0.5) H21C(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C4(H4), C27(H27), C5(H5), C25(H25), C26(H26)
3.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C23(H23A,H23B,H23C), C17(H17A,H17B,H17C), C16(H16A,H16B,
 H16C), C14(H14A,H14B,H14C), C20(H20A,H20B,H20C), C19(H19A,H19B,H19C), C18(H18A,
 H18B,H18C), C22(H22A,H22B,H22C), C13(H13A,H13B,H13C), C21(H21A,H21B,H21C)
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.198
_oxdiff_exptl_absorpt_empirical_full_min 0.810
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Tb01 Tb 0.43135(2) 0.5000 0.58352(2) 0.01582(7) Uani 1 2 d S T P A .
N1 N 0.6231(2) 0.5000 0.6500(4) 0.0163(5) Uani 1 2 d S T P . .
N2 N 0.5717(2) 0.5000 0.7105(4) 0.0187(6) Uani 1 2 d S T P . .
C2 C 0.7025(2) 0.5000 0.8273(4) 0.0174(7) Uani 1 2 d S T P . .
C3 C 0.8003(3) 0.5000 0.9596(5) 0.0220(7) Uani 1 2 d S T P . .
H3 H 0.8219 0.5000 0.9352 0.026 Uiso 1 2 calc RS T P . .
C7 C 0.6708(2) 0.5000 0.8639(4) 0.0199(7) Uani 1 2 d S T P . .
C1 C 0.5491(2) 0.5000 0.5909(4) 0.0151(6) Uani 1 2 d S T P . .
C6 C 0.7360(3) 0.5000 1.0338(5) 0.0312(9) Uani 1 2 d S T P . .
H6 H 0.7149 0.5000 1.0591 0.037 Uiso 1 2 calc RS T P . .
C4 C 0.8643(3) 0.5000 1.1270(5) 0.0276(8) Uani 1 2 d S T P . .
H4 H 0.9310 0.5000 1.2193 0.033 Uiso 1 2 calc RS T P . .
C27 C -0.0047(3) 0.5000 0.1056(5) 0.0336(9) Uani 1 2 d S T P . .
H27 H -0.0510 0.5000 -0.0111 0.040 Uiso 1 2 calc RS T P . .
C5 C 0.8324(3) 0.5000 1.1633(5) 0.0370(10) Uani 1 2 d S T P . .
H5 H 0.8782 0.5000 1.2797 0.044 Uiso 1 2 calc RS T P . .
C11 C 0.3315(2) 0.3400(2) 0.4656(4) 0.0389(8) Uani 1 1 d . . . . .
C25 C 0.0949(2) 0.4131(3) 0.3580(4) 0.0475(9) Uani 1 1 d . . . . .
H25 H 0.1173 0.3523 0.4150 0.057 Uiso 1 1 calc R . . . .
C26 C 0.0286(2) 0.4136(2) 0.1898(4) 0.0427(8) Uani 1 1 d . . . . .
H26 H 0.0058 0.3532 0.1317 0.051 Uiso 1 1 calc R . . . .
C24 C 0.1295(3) 0.5000 0.4454(5) 0.0431(13) Uani 1 2 d S T P . .
C9 C 0.4725(3) 0.3523(3) 0.7533(4) 0.0528(11) Uani 1 1 d . . . . .
C15 C 0.3586(4) 0.3824(4) 0.6834(7) 0.0229(10) Uani 0.5 1 d . . . A 1
H15A H 0.2927 0.4042 0.5907 0.034 Uiso 0.5 1 calc GR . . A 1
H15B H 0.4032 0.4325 0.7737 0.034 Uiso 0.5 1 calc GR . . A 1
H15C H 0.3697 0.3207 0.7315 0.034 Uiso 0.5 1 calc GR . . A 1
C23 C 0.2033(4) 0.5000 0.6312(7) 0.108(4) Uani 1 2 d S T P . .
H23A H 0.1776 0.4661 0.6417 0.161 Uiso 0.5 1 calc GR . . B -1
H23B H 0.2193 0.5678 0.6713 0.161 Uiso 0.5 1 calc GR . . B -1
H23C H 0.2611 0.4661 0.7011 0.161 Uiso 0.5 1 calc GR . . B -1
C17 C 0.3505(5) 0.2671(4) 0.3553(8) 0.0282(12) Uani 0.5 1 d . . . A 1
H17A H 0.3414 0.1961 0.3471 0.042 Uiso 0.5 1 calc GR . . A 1
H17B H 0.3898 0.2807 0.3656 0.042 Uiso 0.5 1 calc GR . . A 1
H17C H 0.2881 0.2991 0.2519 0.042 Uiso 0.5 1 calc GR . . A 1
C16 C 0.2206(3) 0.3491(4) 0.3072(6) 0.0252(11) Uani 0.5 1 d . . . C 1
H16A H 0.1953 0.2864 0.2886 0.038 Uiso 0.5 1 calc GR . . C 1
H16B H 0.1898 0.3662 0.2046 0.038 Uiso 0.5 1 calc GR . . C 1
H16C H 0.2076 0.4005 0.3295 0.038 Uiso 0.5 1 calc GR . . C 1
C14 C 0.5722(4) 0.3510(4) 0.9562(6) 0.0264(11) Uani 0.5 1 d . . . C 1
H14A H 0.6204 0.3207 0.9940 0.040 Uiso 0.5 1 calc GR . . C 1
H14B H 0.5666 0.3132 1.0009 0.040 Uiso 0.5 1 calc GR . . C 1
H14C H 0.5915 0.4184 0.9998 0.040 Uiso 0.5 1 calc GR . . C 1
C20 C 0.2872(4) 0.3862(4) 0.5383(8) 0.0281(12) Uani 0.5 1 d . . . A 2
H20A H 0.3113 0.4143 0.6296 0.042 Uiso 0.5 1 calc GR . . A 2
H20B H 0.2541 0.3244 0.4989 0.042 Uiso 0.5 1 calc GR . . A 2
H20C H 0.2426 0.4324 0.4419 0.042 Uiso 0.5 1 calc GR . . A 2
C19 C 0.5156(4) 0.3759(4) 0.9134(7) 0.0296(12) Uani 0.5 1 d . . . C 2
H19A H 0.5825 0.3963 1.0116 0.044 Uiso 0.5 1 calc GR . . C 2
H19B H 0.5120 0.3170 0.9439 0.044 Uiso 0.5 1 calc GR . . C 2
H19C H 0.4786 0.4288 0.8827 0.044 Uiso 0.5 1 calc GR . . C 2
C18 C 0.5989(4) 0.2923(5) 0.8651(8) 0.0343(13) Uani 0.5 1 d . . . A 2
H18A H 0.6237 0.3073 0.8462 0.051 Uiso 0.5 1 calc GR . . A 2
H18B H 0.6089 0.2225 0.8932 0.051 Uiso 0.5 1 calc GR . . A 2
H18C H 0.6326 0.3321 0.9603 0.051 Uiso 0.5 1 calc GR . . A 2
C22 C 0.4267(5) 0.2639(5) 0.4691(9) 0.0353(13) Uani 0.5 1 d . . . A 2
H22A H 0.3705 0.2684 0.3442 0.053 Uiso 0.5 1 calc GR . . A 2
H22B H 0.4447 0.1948 0.5042 0.053 Uiso 0.5 1 calc GR . . A 2
H22C H 0.4800 0.3000 0.5259 0.053 Uiso 0.5 1 calc GR . . A 2
C13 C 0.5679(4) 0.2640(5) 0.7586(8) 0.0323(13) Uani 0.5 1 d . . . A 1
H13A H 0.6281 0.3009 0.8544 0.048 Uiso 0.5 1 calc GR . . A 1
H13B H 0.5439 0.2631 0.6620 0.048 Uiso 0.5 1 calc GR . . A 1
H13C H 0.5790 0.1966 0.7955 0.048 Uiso 0.5 1 calc GR . . A 1
C21 C 0.2327(4) 0.3266(5) 0.2663(7) 0.0299(12) Uani 0.5 1 d . . . C 2
H21A H 0.1905 0.3813 0.2158 0.045 Uiso 0.5 1 calc GR . . C 2
H21B H 0.2037 0.2646 0.2395 0.045 Uiso 0.5 1 calc GR . . C 2
H21C H 0.2422 0.3255 0.2185 0.045 Uiso 0.5 1 calc GR . . C 2
C10 C 0.3749(3) 0.3660(2) 0.6108(6) 0.0447(8) Uani 1 1 d . . . . .
C8 C 0.4903(2) 0.3158(3) 0.6995(5) 0.0515(10) Uani 1 1 d . . . . .
C12 C 0.4031(3) 0.3087(2) 0.5213(5) 0.0432(8) Uani 1 1 d . . . . .
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'
Tb Tb -9.1472 9.1891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 2 2 0.0266
4 1 -1 0.0520
3 2 -3 0.0230
-5 0 1 0.0554
-7 -2 3 0.0458
6 2 -3 0.0322
5 0 -3 0.0294
-1 -1 2 0.0347
-3 -2 3 0.0324
4 3 -1 0.0355
5 3 -3 0.0229
1 -1 -1 0.0386
-1 -1 -1 0.0497
-5 4 4 0.0286
3 -2 -2 0.0284
1 -3 -1 0.0413
-5 3 1 0.0465
-1 2 0 0.0296
1 3 -1 0.0257
-1 -4 1 0.0402
1 3 1 0.0322
7 1 -4 0.0284
-4 0 3 0.0367
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
N1 Tb01 C11 92.47(9) 5_666 . ?
N1 Tb01 C11 92.47(9) 5_666 6_565 ?
N1 Tb01 C9 130.87(8) 5_666 6_565 ?
N1 Tb01 C9 130.87(8) 5_666 . ?
N1 Tb01 C10 122.85(9) 5_666 . ?
N1 Tb01 C10 122.85(9) 5_666 6_565 ?
N1 Tb01 C8 103.36(11) 5_666 . ?
N1 Tb01 C8 103.36(11) 5_666 6_565 ?
N1 Tb01 C12 81.47(6) 5_666 . ?
N1 Tb01 C12 81.47(6) 5_666 6_565 ?
N2 Tb01 N1 72.37(10) . 5_666 ?
N2 Tb01 C11 123.68(8) . 6_565 ?
N2 Tb01 C11 123.68(8) . . ?
N2 Tb01 C9 100.77(12) . 6_565 ?
N2 Tb01 C9 100.77(12) . . ?
N2 Tb01 C10 129.09(9) . 6_565 ?
N2 Tb01 C10 129.09(9) . . ?
N2 Tb01 C8 80.37(7) . . ?
N2 Tb01 C8 80.37(7) . 6_565 ?
N2 Tb01 C12 93.34(8) . . ?
N2 Tb01 C12 93.34(8) . 6_565 ?
C11 Tb01 C11 110.52(14) . 6_565 ?
C11 Tb01 C9 126.86(14) 6_565 . ?
C11 Tb01 C9 126.86(14) . 6_565 ?
C11 Tb01 C9 50.00(10) 6_565 6_565 ?
C11 Tb01 C9 50.00(10) . . ?
C11 Tb01 C10 30.39(11) . . ?
C11 Tb01 C10 105.05(11) . 6_565 ?
C11 Tb01 C10 30.39(11) 6_565 6_565 ?
C11 Tb01 C10 105.06(11) 6_565 . ?
C11 Tb01 C8 154.74(11) 6_565 . ?
C11 Tb01 C8 50.10(10) . . ?
C11 Tb01 C8 154.74(11) . 6_565 ?
C11 Tb01 C8 50.10(10) 6_565 6_565 ?
C9 Tb01 C9 98.25(17) . 6_565 ?
C9 Tb01 C10 30.06(13) 6_565 6_565 ?
C9 Tb01 C10 99.63(12) 6_565 . ?
C9 Tb01 C10 30.06(13) . . ?
C9 Tb01 C10 99.63(12) . 6_565 ?
C9 Tb01 C8 30.08(13) 6_565 6_565 ?
C9 Tb01 C8 123.85(13) . 6_565 ?
C9 Tb01 C8 123.85(13) 6_565 . ?
C9 Tb01 C8 30.08(13) . . ?
C10 Tb01 C10 86.14(13) . 6_565 ?
C8 Tb01 C10 49.77(10) 6_565 6_565 ?
C8 Tb01 C10 129.70(12) 6_565 . ?
C8 Tb01 C10 129.70(12) . 6_565 ?
C8 Tb01 C10 49.77(10) . . ?
C8 Tb01 C8 140.29(19) 6_565 . ?
C12 Tb01 C11 138.82(12) . 6_565 ?
C12 Tb01 C11 30.36(11) 6_565 6_565 ?
C12 Tb01 C11 30.36(11) . . ?
C12 Tb01 C11 138.82(12) 6_565 . ?
C12 Tb01 C9 147.31(11) . 6_565 ?
C12 Tb01 C9 49.84(10) 6_565 6_565 ?
C12 Tb01 C9 49.84(10) . . ?
C12 Tb01 C9 147.31(11) 6_565 . ?
C12 Tb01 C10 134.33(10) . 6_565 ?
C12 Tb01 C10 134.33(10) 6_565 . ?
C12 Tb01 C10 49.93(9) . . ?
C12 Tb01 C10 49.93(9) 6_565 6_565 ?
C12 Tb01 C8 30.30(12) . . ?
C12 Tb01 C8 170.32(13) 6_565 . ?
C12 Tb01 C8 30.30(12) 6_565 6_565 ?
C12 Tb01 C8 170.32(13) . 6_565 ?
C12 Tb01 C12 158.84(16) . 6_565 ?
C2 N1 Tb01 145.3(2) . 5_666 ?
C1 N1 Tb01 111.8(2) . 5_666 ?
C1 N1 C2 102.9(3) . . ?
C7 N2 Tb01 144.5(2) . . ?
C1 N2 Tb01 112.3(2) . . ?
C1 N2 C7 103.2(3) . . ?
N1 C2 C3 130.2(3) . . ?
N1 C2 C7 108.7(3) . . ?
C3 C2 C7 121.1(3) . . ?
C4 C3 C2 117.5(3) . . ?
N2 C7 C2 108.8(3) . . ?
N2 C7 C6 130.2(3) . . ?
C6 C7 C2 121.0(3) . . ?
N1 C1 C1 121.7(4) . 5_666 ?
N2 C1 N1 116.5(3) . . ?
N2 C1 C1 121.8(4) . 5_666 ?
C5 C6 C7 117.4(4) . . ?
C3 C4 C5 121.3(3) . . ?
C26 C27 C26 119.6(4) . 6_565 ?
C6 C5 C4 121.7(4) . . ?
C16 C11 Tb01 119.0(3) . . ?
C21 C11 Tb01 117.4(3) . . ?
C10 C11 Tb01 75.62(17) . . ?
C10 C11 C16 106.8(4) . . ?
C10 C11 C21 143.8(4) . . ?
C12 C11 Tb01 74.76(18) . . ?
C12 C11 C16 145.2(4) . . ?
C12 C11 C21 108.5(4) . . ?
C12 C11 C10 107.6(3) . . ?
C26 C25 C24 120.7(3) . . ?
C27 C26 C25 120.5(3) . . ?
C25 C24 C25 118.0(4) . 6_565 ?
C25 C24 C23 121.0(2) . . ?
C25 C24 C23 121.0(2) 6_565 . ?
C14 C9 Tb01 119.3(3) . . ?
C19 C9 Tb01 119.2(3) . . ?
C10 C9 Tb01 75.46(19) . . ?
C10 C9 C14 145.3(4) . . ?
C10 C9 C19 104.5(4) . . ?
C8 C9 Tb01 75.26(18) . . ?
C8 C9 C14 105.6(4) . . ?
C8 C9 C19 146.4(4) . . ?
C8 C9 C10 108.7(3) . . ?
C11 C10 Tb01 73.99(18) . . ?
C11 C10 C15 144.9(4) . . ?
C11 C10 C20 104.2(4) . . ?
C9 C10 Tb01 74.48(18) . . ?
C9 C10 C11 107.8(3) . . ?
C9 C10 C15 105.4(4) . . ?
C9 C10 C20 147.4(4) . . ?
C15 C10 Tb01 126.8(3) . . ?
C20 C10 Tb01 121.5(3) . . ?
C9 C8 Tb01 74.7(2) . . ?
C9 C8 C18 106.3(4) . . ?
C9 C8 C13 145.4(4) . . ?
C9 C8 C12 107.6(3) . . ?
C18 C8 Tb01 119.4(3) . . ?
C13 C8 Tb01 122.4(3) . . ?
C12 C8 Tb01 74.16(18) . . ?
C12 C8 C18 145.9(5) . . ?
C12 C8 C13 106.2(4) . . ?
C11 C12 Tb01 74.88(17) . . ?
C11 C12 C17 106.6(4) . . ?
C11 C12 C22 146.2(4) . . ?
C11 C12 C8 108.3(3) . . ?
C17 C12 Tb01 120.2(3) . . ?
C22 C12 Tb01 116.9(3) . . ?
C8 C12 Tb01 75.54(19) . . ?
C8 C12 C17 144.5(4) . . ?
C8 C12 C22 105.3(4) . . ?
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
Tb01 N1 2.434(3) 5_666 ?
Tb01 N2 2.422(3) . ?
Tb01 C11 2.653(3) 6_565 ?
Tb01 C11 2.653(3) . ?
Tb01 C9 2.661(3) . ?
Tb01 C9 2.661(3) 6_565 ?
Tb01 C10 2.674(3) 6_565 ?
Tb01 C10 2.674(3) . ?
Tb01 C8 2.669(3) . ?
Tb01 C8 2.669(3) 6_565 ?
Tb01 C12 2.651(3) 6_565 ?
Tb01 C12 2.651(3) . ?
N1 Tb01 2.434(3) 5_666 ?
N1 C2 1.390(4) . ?
N1 C1 1.352(4) . ?
N2 C7 1.385(4) . ?
N2 C1 1.349(4) . ?
C2 C3 1.402(5) . ?
C2 C7 1.405(5) . ?
C3 C4 1.383(5) . ?
C7 C6 1.401(5) . ?
C1 C1 1.446(6) 5_666 ?
C6 C5 1.383(6) . ?
C4 C5 1.406(6) . ?
C27 C26 1.363(4) 6_565 ?
C27 C26 1.363(4) . ?
C11 C16 1.570(6) . ?
C11 C21 1.564(6) . ?
C11 C10 1.396(5) . ?
C11 C12 1.389(5) . ?
C25 C26 1.371(5) . ?
C25 C24 1.382(5) . ?
C24 C25 1.382(5) 6_565 ?
C24 C23 1.510(7) . ?
C9 C14 1.580(6) . ?
C9 C19 1.599(6) . ?
C9 C10 1.384(6) . ?
C9 C8 1.383(6) . ?
C15 C10 1.555(6) . ?
C17 C12 1.603(6) . ?
C20 C10 1.602(6) . ?
C18 C8 1.552(6) . ?
C22 C12 1.547(6) . ?
C13 C8 1.609(7) . ?
C8 C12 1.391(6) . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.9979 1.9987 1.9983 0.2847 -0.0944 0.0238
3.9981 1.0001 -0.9993 -0.0622 -0.2976 -0.0526
2.9998 1.9987 -2.9986 0.0158 0.0508 -0.4124
-4.9970 -0.0010 0.9990 0.1727 0.3491 -0.0476
-6.9971 -1.9998 2.9982 0.1093 0.3472 0.2705
5.9978 1.9995 -2.9983 -0.0780 -0.2477 -0.3060
4.9977 0.0004 -2.9980 -0.2051 -0.0522 -0.2121
-1.0004 -0.9991 1.9991 -0.0154 -0.1494 0.2889
-2.9998 -1.9987 2.9986 -0.0158 -0.0508 0.4124
3.9989 2.9990 -0.9997 0.0962 -0.3936 -0.1821
4.9989 2.9987 -2.9986 0.0325 -0.1962 -0.4062
0.9993 -0.9995 -0.9992 -0.1267 0.0969 -0.0296
-0.9994 -1.0000 -0.9994 -0.0641 0.2960 -0.1006
-4.9964 3.9976 3.9967 0.5381 -0.2882 0.0830
2.9979 -1.9987 -1.9983 -0.2847 0.0944 -0.0238
0.9985 -2.9983 -0.9988 -0.2851 0.1929 0.0998
-4.9958 2.9973 0.9984 0.4102 0.2051 -0.2417
-0.9985 1.9986 -0.0005 0.1897 0.0035 -0.1649
1.0009 2.9982 -1.0000 0.1901 -0.0951 -0.2885
-1.0013 -3.9977 1.0002 -0.2693 0.1431 0.3532
1.0002 2.9988 0.9990 0.2225 -0.3920 -0.0289
6.9971 1.0000 -3.9975 -0.2047 -0.1508 -0.3356
-3.9983 -0.0001 2.9981 0.1738 -0.0473 0.2475
