data_exp_141_auto
_audit_creation_date               2026-05-26
_audit_creation_method
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety          
 'C56 H40 O8 Pt2 S8 Tb, C8 H20 N, 2(C3 H7 N O)'
_chemical_formula_sum              'C70 H74 N3 O10 Pt2 S8 Tb'
_chemical_formula_weight           1922.90
_chemical_absolute_configuration   ?
_chemical_melting_point            ?
_chemical_oxdiff_formula           C70H74N3O10S8Pt2Tb
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Pt' 'Pt' -1.7033 8.3905
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S' 'S' 0.1246 0.1234 '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'

_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.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             9
_space_group_name_H-M_alt          'C 1 c 1'
_space_group_name_Hall             'C -2yc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 'x, -y, z+1/2'
 'x+1/2, y+1/2, z'
 'x+1/2, -y+1/2, z+1/2'

_cell_length_a                     24.0670(6)
_cell_length_b                     15.1007(3)
_cell_length_c                     19.9591(4)
_cell_angle_alpha                  90
_cell_angle_beta                   97.693(2)
_cell_angle_gamma                  90
_cell_volume                       7188.4(3)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      28670
_cell_measurement_temperature      100.00(10)
_cell_measurement_theta_max        30.5970
_cell_measurement_theta_min        2.4870
_shelx_estimated_absorpt_T_max     0.904
_shelx_estimated_absorpt_T_min     0.627
_exptl_absorpt_coefficient_mu      5.147
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.74615
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.139a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              yellow
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      1.777
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               3776
_exptl_crystal_size_max            0.1
_exptl_crystal_size_mid            0.07
_exptl_crystal_size_min            0.02
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0574
_diffrn_reflns_av_unetI/netI       0.0675
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.865
_diffrn_reflns_limit_h_max         28
_diffrn_reflns_limit_h_min         -33
_diffrn_reflns_limit_k_max         20
_diffrn_reflns_limit_k_min         -20
_diffrn_reflns_limit_l_max         27
_diffrn_reflns_limit_l_min         -26
_diffrn_reflns_number              56060
_diffrn_reflns_point_group_measured_fraction_full  0.910
_diffrn_reflns_point_group_measured_fraction_max  0.728
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           30.479
_diffrn_reflns_theta_min           2.493
_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  0.999
_diffrn_measured_fraction_theta_max  0.865
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     -4.00  86.00   0.50    1.15    --    9.30  43.00  52.00  180
  2  ω     -6.00  31.00   0.50    1.15    --    9.30 -77.00 120.00   74
  3  ω    -15.00  27.00   0.50    1.15    --    9.30 -77.00  30.00   84
  4  ω    -51.00 -25.00   0.50    1.15    --    9.30 -19.00 -60.00   52
  5  ω    -67.00  23.00   0.50    1.15    --    9.30 -43.00 -99.00  180
  6  ω    -12.00  23.00   0.50    1.15    --    9.30 -77.00-180.00   70
  7  ω    -60.00 -35.00   0.50    1.15    --    9.30 -19.00-180.00   50
  8  ω     28.00  70.00   0.50    1.15    --  -10.24  19.00 -60.00   84
  9  ω     34.00  60.00   0.50    1.15    --  -10.24  19.00 -90.00   52
 10  ω     -5.00  20.00   0.50    1.15    --  -10.24  57.00-180.00   50
 11  ω    -54.00   5.00   0.50    1.15    --  -10.24 -57.00   0.00  118
 12  ω    -54.00   1.00   0.50    1.15    --  -10.24 -57.00  90.00  110
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0014368000
_diffrn_orient_matrix_UB_12        0.0231608000
_diffrn_orient_matrix_UB_13        -0.0306390000
_diffrn_orient_matrix_UB_21        0.0289548000
_diffrn_orient_matrix_UB_22        -0.0101587000
_diffrn_orient_matrix_UB_23        0.0022263000
_diffrn_orient_matrix_UB_31        -0.0065927000
_diffrn_orient_matrix_UB_32        -0.0395855000
_diffrn_orient_matrix_UB_33        -0.0185101000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Mo K\a'
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'Rotating-anode X-ray tube'
_diffrn_source_type                'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage           0.683
_reflns_Friedel_fraction_full      0.821
_reflns_Friedel_fraction_max       0.591
_reflns_number_gt                  11770
_reflns_number_total               15950
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.43.139a (Rigaku OD, 2024)'
_computing_data_collection         'CrysAlisPro 1.171.43.139a (Rigaku OD, 2024)'
_computing_data_reduction          'CrysAlisPro 1.171.43.139a (Rigaku OD, 2024)'
_computing_molecular_graphics      'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           2.946
_refine_diff_density_min           -1.338
_refine_diff_density_rms           0.157
_refine_ls_abs_structure_details
;
 Flack x determined using 4077 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     0.024(6)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.033
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       831
_refine_ls_number_reflns           15950
_refine_ls_number_restraints       2
_refine_ls_R_factor_all            0.0636
_refine_ls_R_factor_gt             0.0372
_refine_ls_restrained_S_all        1.033
_refine_ls_shift/su_max            0.003
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0198P)²+6.7871P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0735
_refine_ls_wR_factor_ref           0.0819
_refine_special_details            ?
_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
2. Uiso/Uaniso restraints and constraints
Uanis(C66) = Uanis(C67) = Uanis(N2) = Uanis(C65) = Uanis(O9)
3.a Secondary CH2 refined with riding coordinates:
 C58(H58A,H58B), C59(H59A,H59B), C62(H62A,H62B), C63(H63A,H63B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C45(H45),
  C46(H46), C47(H47), C48(H48), C49(H49), C52(H52), C53(H53), C54(H54),
 C55(H55), C56(H56), C66(H66), C69(H69)
3.c Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C64(H64A,H64B,
 H64C), C65(H65A,H65B,H65C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C70(H70A,
 H70B,H70C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
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
 Pt1 Pt 0.45229(2) 0.24878(3) 0.42420(2) 0.01564(11) Uani 1 1 d . . . . .
 Tb1 Tb 0.57594(5) 0.25065(2) 0.54830(6) 0.01243(7) Uani 1 1 d . . . . .
 S1 S 0.47847(12) 0.38288(15) 0.38236(14) 0.0209(6) Uani 1 1 d . . . . .
 O1 O 0.5381(3) 0.3858(3) 0.5024(3) 0.0183(13) Uani 1 1 d . . . . .
 C1 C 0.5242(4) 0.4234(5) 0.4472(5) 0.019(2) Uani 1 1 d . . . . .
 Pt2 Pt 0.70019(2) 0.24576(2) 0.67275(2) 0.01524(11) Uani 1 1 d . . . . .
 S2 S 0.50109(12) 0.17595(15) 0.34865(13) 0.0205(6) Uani 1 1 d . . . . .
 O2 O 0.5849(2) 0.2414(3) 0.4313(3) 0.0174(12) Uani 1 1 d . . . . .
 C2 C 0.5502(4) 0.5127(5) 0.4380(5) 0.021(2) Uani 1 1 d . . . . .
 S3 S 0.42662(12) 0.11245(15) 0.46419(14) 0.0199(6) Uani 1 1 d . . . . .
 O3 O 0.5335(2) 0.1139(3) 0.5119(3) 0.0164(13) Uani 1 1 d . . . . .
 C3 C 0.5547(4) 0.5464(6) 0.3733(5) 0.026(2) Uani 1 1 d . . . . .
 H3 H 0.538335 0.515693 0.333996 0.031 Uiso 1 1 calc R U . . .
 S4 S 0.40280(12) 0.32282(15) 0.49880(13) 0.0210(6) Uani 1 1 d . . . . .
 O4 O 0.4859(2) 0.2608(3) 0.5842(3) 0.0185(12) Uani 1 1 d . . . . .
 C4 C 0.5834(5) 0.6257(7) 0.3676(6) 0.039(3) Uani 1 1 d . . . . .
 H4 H 0.590657 0.645856 0.324527 0.046 Uiso 1 1 calc R U . . .
 S5 S 0.75437(12) 0.29272(16) 0.59241(13) 0.0206(5) Uani 1 1 d . . . . .
 O5 O 0.6546(3) 0.3385(3) 0.5331(3) 0.0179(13) Uani 1 1 d . . . . .
 C5 C 0.6013(5) 0.6746(6) 0.4244(6) 0.038(3) Uani 1 1 d . . . . .
 H5 H 0.617810 0.731045 0.419689 0.045 Uiso 1 1 calc R U . . .
 S6 S 0.71712(12) 0.09951(15) 0.64486(14) 0.0205(6) Uani 1 1 d . . . . .
 O6 O 0.6490(2) 0.1496(3) 0.5380(3) 0.0162(13) Uani 1 1 d . . . . .
 C6 C 0.5958(4) 0.6434(6) 0.4884(6) 0.035(3) Uani 1 1 d . . . . .
 H6 H 0.609085 0.677092 0.527449 0.041 Uiso 1 1 calc R U . . .
 S7 S 0.64696(12) 0.20093(16) 0.75436(13) 0.0207(6) Uani 1 1 d . . . . .
 O7 O 0.5776(2) 0.1587(3) 0.6454(3) 0.0160(12) Uani 1 1 d . . . . .
 C7 C 0.5702(4) 0.5610(5) 0.4943(5) 0.024(2) Uani 1 1 d . . . . .
 H7 H 0.566752 0.538148 0.537899 0.028 Uiso 1 1 calc R U . . .
 S8 S 0.68575(12) 0.39160(15) 0.70107(14) 0.0218(6) Uani 1 1 d . . . . .
 O8 O 0.5846(2) 0.3515(3) 0.6400(3) 0.0178(13) Uani 1 1 d . . . . .
 C8 C 0.5695(4) 0.1976(5) 0.3791(4) 0.016(2) Uani 1 1 d . . . . .
 C9 C 0.6130(4) 0.1628(6) 0.3391(5) 0.019(2) Uani 1 1 d . . . . .
 C10 C 0.6015(4) 0.1022(6) 0.2879(5) 0.026(2) Uani 1 1 d . . . . .
 H10 H 0.564087 0.082190 0.275408 0.031 Uiso 1 1 calc R U . . .
 C11 C 0.6444(5) 0.0696(6) 0.2540(5) 0.030(3) Uani 1 1 d . . . . .
 H11 H 0.636020 0.027271 0.218814 0.036 Uiso 1 1 calc R U . . .
 C12 C 0.6976(5) 0.0978(6) 0.2709(5) 0.036(3) Uani 1 1 d . . . . .
 H12 H 0.726570 0.075034 0.247791 0.044 Uiso 1 1 calc R U . . .
 C13 C 0.7103(5) 0.1601(6) 0.3219(5) 0.034(3) Uani 1 1 d . . . . .
 H13 H 0.747717 0.180514 0.333052 0.040 Uiso 1 1 calc R U . . .
 C14 C 0.6683(4) 0.1926(6) 0.3564(5) 0.030(2) Uani 1 1 d . . . . .
 H14 H 0.676895 0.234679 0.391629 0.036 Uiso 1 1 calc R U . . .
 C15 C 0.4895(4) 0.0712(5) 0.5028(4) 0.0199(19) Uani 1 1 d . . . . .
 C16 C 0.4910(4) -0.0227(5) 0.5276(4) 0.0183(18) Uani 1 1 d . . . . .
 C17 C 0.4461(4) -0.0808(5) 0.5111(5) 0.028(2) Uani 1 1 d . . . . .
 H17 H 0.413648 -0.061659 0.482481 0.034 Uiso 1 1 calc R U . . .
 C18 C 0.4489(5) -0.1668(6) 0.5365(5) 0.039(3) Uani 1 1 d . . . . .
 H18 H 0.417845 -0.205641 0.526400 0.047 Uiso 1 1 calc R U . . .
 C19 C 0.4963(5) -0.1951(6) 0.5762(6) 0.044(3) Uani 1 1 d . . . . .
 H19 H 0.498492 -0.254134 0.592816 0.052 Uiso 1 1 calc R U . . .
 C20 C 0.5410(5) -0.1383(6) 0.5920(6) 0.039(3) Uani 1 1 d . . . . .
 H20 H 0.573509 -0.158009 0.620410 0.046 Uiso 1 1 calc R U . . .
 C21 C 0.5389(4) -0.0536(6) 0.5669(5) 0.030(2) Uani 1 1 d . . . . .
 H21 H 0.570522 -0.015768 0.576663 0.036 Uiso 1 1 calc R U . . .
 C22 C 0.4423(4) 0.3051(6) 0.5761(5) 0.021(2) Uani 1 1 d . . . . .
 C23 C 0.4224(4) 0.3469(6) 0.6371(5) 0.021(2) Uani 1 1 d . . . . .
 C24 C 0.3821(4) 0.4130(6) 0.6319(5) 0.028(2) Uani 1 1 d . . . . .
 H24 H 0.364831 0.431542 0.588557 0.033 Uiso 1 1 calc R U . . .
 C25 C 0.3666(5) 0.4526(7) 0.6900(6) 0.039(3) Uani 1 1 d . . . . .
 H25 H 0.339604 0.498774 0.686540 0.047 Uiso 1 1 calc R U . . .
 C26 C 0.3914(5) 0.4234(7) 0.7525(5) 0.038(3) Uani 1 1 d . . . . .
 H26 H 0.380885 0.449895 0.792155 0.046 Uiso 1 1 calc R U . . .
 C27 C 0.4311(5) 0.3564(6) 0.7590(5) 0.035(3) Uani 1 1 d . . . . .
 H27 H 0.447148 0.336344 0.802404 0.042 Uiso 1 1 calc R U . . .
 C28 C 0.4469(4) 0.3194(6) 0.7009(5) 0.027(2) Uani 1 1 d . . . . .
 H28 H 0.474779 0.274508 0.704605 0.032 Uiso 1 1 calc R U . . .
 C29 C 0.7058(5) 0.3383(5) 0.5310(5) 0.022(2) Uani 1 1 d . . . . .
 C30 C 0.7276(4) 0.3818(6) 0.4726(5) 0.021(2) Uani 1 1 d . . . . .
 C31 C 0.6917(4) 0.4359(6) 0.4305(5) 0.029(2) Uani 1 1 d . . . . .
 H31 H 0.653994 0.442015 0.438973 0.035 Uiso 1 1 calc R U . . .
 C32 C 0.7088(5) 0.4811(6) 0.3771(5) 0.036(3) Uani 1 1 d . . . . .
 H32 H 0.683666 0.519370 0.350250 0.044 Uiso 1 1 calc R U . . .
 C33 C 0.7627(6) 0.4703(8) 0.3631(6) 0.048(3) Uani 1 1 d . . . . .
 H33 H 0.774765 0.499880 0.325562 0.057 Uiso 1 1 calc R U . . .
 C34 C 0.7994(5) 0.4159(7) 0.4038(5) 0.038(3) Uani 1 1 d . . . . .
 H34 H 0.836640 0.408458 0.393809 0.045 Uiso 1 1 calc R U . . .
 C35 C 0.7826(4) 0.3722(7) 0.4589(5) 0.029(2) Uani 1 1 d . . . . .
 H35 H 0.808354 0.336187 0.487072 0.035 Uiso 1 1 calc R U . . .
 C36 C 0.6824(4) 0.0923(5) 0.5646(4) 0.0188(19) Uani 1 1 d . . . . .
 C37 C 0.6930(4) 0.0150(5) 0.5208(4) 0.0194(19) Uani 1 1 d . . . . .
 C38 C 0.6573(4) 0.0020(6) 0.4625(5) 0.027(2) Uani 1 1 d . . . . .
 H38 H 0.625257 0.038748 0.452359 0.032 Uiso 1 1 calc R U . . .
 C39 C 0.6677(5) -0.0654(6) 0.4174(5) 0.031(2) Uani 1 1 d . . . . .
 H39 H 0.642288 -0.074931 0.377413 0.037 Uiso 1 1 calc R U . . .
 C40 C 0.7140(5) -0.1170(7) 0.4309(5) 0.040(3) Uani 1 1 d . . . . .
 H40 H 0.720875 -0.162876 0.400490 0.048 Uiso 1 1 calc R U . . .
 C41 C 0.7506(5) -0.1029(7) 0.4880(6) 0.041(3) Uani 1 1 d . . . . .
 H41 H 0.783757 -0.137524 0.495994 0.049 Uiso 1 1 calc R U . . .
 C42 C 0.7405(4) -0.0385(6) 0.5353(5) 0.033(2) Uani 1 1 d . . . . .
 H42 H 0.765186 -0.031382 0.576209 0.039 Uiso 1 1 calc R U . . .
 C43 C 0.5867(4) 0.1608(5) 0.7083(5) 0.018(2) Uani 1 1 d . . . . .
 C44 C 0.5422(4) 0.1253(5) 0.7479(4) 0.017(2) Uani 1 1 d . . . . .
 C45 C 0.5012(4) 0.0704(6) 0.7152(5) 0.025(2) Uani 1 1 d . . . . .
 H45 H 0.500543 0.058339 0.668338 0.030 Uiso 1 1 calc R U . . .
 C46 C 0.4614(4) 0.0332(6) 0.7498(5) 0.030(2) Uani 1 1 d . . . . .
 H46 H 0.434202 -0.006125 0.727402 0.036 Uiso 1 1 calc R U . . .
 C47 C 0.4611(4) 0.0534(6) 0.8182(5) 0.031(3) Uani 1 1 d . . . . .
 H47 H 0.433463 0.028453 0.842352 0.037 Uiso 1 1 calc R U . . .
 C48 C 0.5009(5) 0.1094(7) 0.8499(5) 0.037(3) Uani 1 1 d . . . . .
 H48 H 0.500782 0.123576 0.896287 0.045 Uiso 1 1 calc R U . . .
 C49 C 0.5410(4) 0.1451(6) 0.8152(5) 0.025(2) Uani 1 1 d . . . . .
 H49 H 0.568352 0.184029 0.837797 0.030 Uiso 1 1 calc R U . . .
 C50 C 0.6157(4) 0.4078(6) 0.6724(4) 0.019(2) Uani 1 1 d . . . . .
 C51 C 0.5900(4) 0.4941(5) 0.6888(4) 0.020(2) Uani 1 1 d . . . . .
 C52 C 0.5339(4) 0.5081(5) 0.6682(5) 0.025(2) Uani 1 1 d . . . . .
 H52 H 0.512537 0.463408 0.643060 0.030 Uiso 1 1 calc R U . . .
 C53 C 0.5078(5) 0.5856(6) 0.6832(5) 0.033(2) Uani 1 1 d . . . . .
 H53 H 0.468916 0.593583 0.668868 0.040 Uiso 1 1 calc R U . . .
 C54 C 0.5385(5) 0.6514(6) 0.7191(5) 0.037(3) Uani 1 1 d . . . . .
 H54 H 0.520703 0.704782 0.729795 0.044 Uiso 1 1 calc R U . . .
 C55 C 0.5934(6) 0.6395(6) 0.7389(6) 0.043(3) Uani 1 1 d . . . . .
 H55 H 0.614286 0.684994 0.763636 0.052 Uiso 1 1 calc R U . . .
 C56 C 0.6209(5) 0.5610(7) 0.7237(6) 0.040(3) Uani 1 1 d . . . . .
 H56 H 0.660043 0.554121 0.737282 0.048 Uiso 1 1 calc R U . . .
 N1 N 0.2873(4) 0.1333(6) 0.6224(5) 0.039(2) Uani 1 1 d . . . . .
 C57 C 0.2595(7) 0.1411(9) 0.4961(7) 0.055(4) Uani 1 1 d . . . . .
 H57A H 0.268258 0.172291 0.455760 0.082 Uiso 1 1 calc R U . . .
 H57B H 0.220416 0.152661 0.502260 0.082 Uiso 1 1 calc R U . . .
 H57C H 0.264932 0.077359 0.490644 0.082 Uiso 1 1 calc R U . . .
 C58 C 0.2974(5) 0.1733(7) 0.5567(6) 0.040(3) Uani 1 1 d . . . . .
 H58A H 0.336681 0.161035 0.549850 0.048 Uiso 1 1 calc R U . . .
 H58B H 0.293289 0.238373 0.559841 0.048 Uiso 1 1 calc R U . . .
 C59 C 0.3304(5) 0.1755(7) 0.6767(6) 0.044(3) Uani 1 1 d . . . . .
 H59A H 0.368367 0.158077 0.667502 0.053 Uiso 1 1 calc R U . . .
 H59B H 0.327626 0.240619 0.671878 0.053 Uiso 1 1 calc R U . . .
 C60 C 0.3251(6) 0.1520(8) 0.7485(6) 0.059(4) Uani 1 1 d . . . . .
 H60A H 0.324673 0.087483 0.753438 0.088 Uiso 1 1 calc R U . . .
 H60B H 0.290181 0.176786 0.760722 0.088 Uiso 1 1 calc R U . . .
 H60C H 0.357028 0.176564 0.778454 0.088 Uiso 1 1 calc R U . . .
 C61 C 0.2117(6) 0.2435(7) 0.6399(7) 0.057(3) Uani 1 1 d . . . . .
 H61A H 0.213930 0.270690 0.595793 0.086 Uiso 1 1 calc R U . . .
 H61B H 0.236377 0.275367 0.674894 0.086 Uiso 1 1 calc R U . . .
 H61C H 0.172956 0.246677 0.650019 0.086 Uiso 1 1 calc R U . . .
 C62 C 0.2295(5) 0.1488(8) 0.6386(7) 0.052(3) Uani 1 1 d . . . . .
 H62A H 0.226581 0.122302 0.683362 0.062 Uiso 1 1 calc R U . . .
 H62B H 0.202868 0.116967 0.604865 0.062 Uiso 1 1 calc R U . . .
 C63 C 0.2958(5) 0.0327(7) 0.6223(5) 0.036(3) Uani 1 1 d . . . . .
 H63A H 0.294469 0.010344 0.668727 0.043 Uiso 1 1 calc R U . . .
 H63B H 0.263997 0.005670 0.592674 0.043 Uiso 1 1 calc R U . . .
 C64 C 0.3488(5) 0.0022(7) 0.5996(6) 0.043(3) Uani 1 1 d . . . . .
 H64A H 0.349698 0.020776 0.552721 0.065 Uiso 1 1 calc R U . . .
 H64B H 0.350961 -0.062531 0.602464 0.065 Uiso 1 1 calc R U . . .
 H64C H 0.380699 0.028183 0.628613 0.065 Uiso 1 1 calc R U . . .
 N2 N 0.3380(5) 0.2303(8) 0.2795(6) 0.0652(16) Uani 1 1 d . . . . .
 O9 O 0.3435(4) 0.0808(6) 0.2576(5) 0.0652(16) Uani 1 1 d . . . . .
 C65 C 0.3470(6) 0.3223(8) 0.2637(7) 0.0652(16) Uani 1 1 d . . . . .
 H65A H 0.354259 0.327310 0.216740 0.098 Uiso 1 1 calc R U . . .
 H65B H 0.379206 0.345131 0.293969 0.098 Uiso 1 1 calc R U . . .
 H65C H 0.313474 0.356671 0.269825 0.098 Uiso 1 1 calc R U . . .
 C66 C 0.3508(6) 0.1624(9) 0.2473(7) 0.0652(16) Uani 1 1 d . . . . .
 H66 H 0.368831 0.175041 0.208926 0.078 Uiso 1 1 calc R U . . .
 C67 C 0.3075(6) 0.2208(9) 0.3353(7) 0.0652(16) Uani 1 1 d . . . . .
 H67A H 0.314879 0.271842 0.365531 0.098 Uiso 1 1 calc R U . . .
 H67B H 0.319402 0.166427 0.360028 0.098 Uiso 1 1 calc R U . . .
 H67C H 0.267348 0.217500 0.318965 0.098 Uiso 1 1 calc R U . . .
 N3 N 0.3680(5) -0.3976(6) 0.4896(6) 0.048(3) Uani 1 1 d . . . . .
 O10 O 0.3829(5) -0.3494(7) 0.5984(6) 0.067(3) Uani 1 1 d . . . . .
 C68 C 0.3301(7) -0.4204(13) 0.4325(9) 0.098(6) Uani 1 1 d . . . . .
 H68A H 0.332953 -0.483995 0.423640 0.147 Uiso 1 1 calc R U . . .
 H68B H 0.339020 -0.386917 0.393284 0.147 Uiso 1 1 calc R U . . .
 H68C H 0.291844 -0.406344 0.440759 0.147 Uiso 1 1 calc R U . . .
 C69 C 0.3512(6) -0.3684(7) 0.5472(8) 0.046(3) Uani 1 1 d . . . . .
 H69 H 0.312028 -0.361937 0.548244 0.055 Uiso 1 1 calc R U . . .
 C70 C 0.4272(5) -0.4141(8) 0.4866(8) 0.061(4) Uani 1 1 d . . . . .
 H70A H 0.431813 -0.472563 0.466809 0.091 Uiso 1 1 calc R U . . .
 H70B H 0.447825 -0.412163 0.532438 0.091 Uiso 1 1 calc R U . . .
 H70C H 0.441954 -0.368592 0.458737 0.091 Uiso 1 1 calc R U . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
 Pt1 Tb1 3.6080(12) . ?
 Pt1 S1 2.310(2) . ?
 Pt1 S2 2.310(3) . ?
 Pt1 S3 2.321(2) . ?
 Pt1 S4 2.315(3) . ?
 Tb1 O1 2.368(5) . ?
 Tb1 Pt2 3.6233(12) . ?
 Tb1 O2 2.378(5) . ?
 Tb1 O3 2.375(5) . ?
 Tb1 O4 2.377(6) . ?
 Tb1 O5 2.364(6) . ?
 Tb1 O6 2.357(5) . ?
 Tb1 O7 2.380(5) . ?
 Tb1 O8 2.368(5) . ?
 S1 C1 1.696(10) . ?
 O1 C1 1.246(11) . ?
 C1 C2 1.508(12) . ?
 Pt2 S5 2.310(3) . ?
 Pt2 S6 2.327(2) . ?
 Pt2 S7 2.305(3) . ?
 Pt2 S8 2.311(2) . ?
 S2 C8 1.708(10) . ?
 O2 C8 1.249(10) . ?
 C2 C3 1.405(13) . ?
 C2 C7 1.372(13) . ?
 S3 C15 1.720(10) . ?
 O3 C15 1.233(10) . ?
 C3 C4 1.396(14) . ?
 S4 C22 1.721(10) . ?
 O4 C22 1.238(11) . ?
 C4 C5 1.372(15) . ?
 S5 C29 1.721(10) . ?
 O5 C29 1.239(11) . ?
 C5 C6 1.385(14) . ?
 S6 C36 1.709(9) . ?
 O6 C36 1.250(10) . ?
 C6 C7 1.400(12) . ?
 S7 C43 1.719(10) . ?
 O7 C43 1.245(10) . ?
 S8 C50 1.723(10) . ?
 O8 C50 1.254(10) . ?
 C8 C9 1.495(12) . ?
 C9 C10 1.372(13) . ?
 C9 C14 1.404(14) . ?
 C10 C11 1.398(13) . ?
 C11 C12 1.350(15) . ?
 C12 C13 1.389(14) . ?
 C13 C14 1.387(13) . ?
 C15 C16 1.500(11) . ?
 C16 C17 1.397(12) . ?
 C16 C21 1.385(13) . ?
 C17 C18 1.392(13) . ?
 C18 C19 1.368(15) . ?
 C19 C20 1.379(16) . ?
 C20 C21 1.373(13) . ?
 C22 C23 1.505(13) . ?
 C23 C24 1.386(13) . ?
 C23 C28 1.393(13) . ?
 C24 C25 1.399(14) . ?
 C25 C26 1.381(15) . ?
 C26 C27 1.385(14) . ?
 C27 C28 1.386(13) . ?
 C29 C30 1.492(13) . ?
 C30 C31 1.388(13) . ?
 C30 C35 1.394(14) . ?
 C31 C32 1.374(13) . ?
 C32 C33 1.372(16) . ?
 C33 C34 1.387(17) . ?
 C34 C35 1.389(14) . ?
 C36 C37 1.501(12) . ?
 C37 C38 1.364(13) . ?
 C37 C42 1.398(12) . ?
 C38 C39 1.402(12) . ?
 C39 C40 1.356(14) . ?
 C40 C41 1.361(15) . ?
 C41 C42 1.398(13) . ?
 C43 C44 1.511(12) . ?
 C44 C45 1.384(13) . ?
 C44 C49 1.381(12) . ?
 C45 C46 1.374(13) . ?
 C46 C47 1.400(14) . ?
 C47 C48 1.368(15) . ?
 C48 C49 1.372(14) . ?
 C50 C51 1.497(12) . ?
 C51 C52 1.374(13) . ?
 C51 C56 1.388(13) . ?
 C52 C53 1.379(13) . ?
 C53 C54 1.379(14) . ?
 C54 C55 1.341(16) . ?
 C55 C56 1.409(15) . ?
 N1 C58 1.492(14) . ?
 N1 C59 1.536(14) . ?
 N1 C62 1.487(14) . ?
 N1 C63 1.533(13) . ?
 C57 C58 1.496(18) . ?
 C59 C60 1.500(15) . ?
 C61 C62 1.495(15) . ?
 C63 C64 1.483(14) . ?
 N2 C65 1.446(16) . ?
 N2 C66 1.268(17) . ?
 N2 C67 1.422(17) . ?
 O9 C66 1.265(14) . ?
 N3 C68 1.40(2) . ?
 N3 C69 1.344(16) . ?
 N3 C70 1.457(15) . ?
 O10 C69 1.226(16) . ?

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
 S1 Pt1 Tb1 90.09(7) . . ?
 S1 Pt1 S2 89.67(9) . . ?
 S1 Pt1 S3 178.73(10) . . ?
 S1 Pt1 S4 89.88(9) . . ?
 S2 Pt1 Tb1 90.41(8) . . ?
 S2 Pt1 S3 89.10(9) . . ?
 S2 Pt1 S4 179.27(10) . . ?
 S3 Pt1 Tb1 90.23(7) . . ?
 S4 Pt1 Tb1 90.16(7) . . ?
 S4 Pt1 S3 91.35(9) . . ?
 Pt1 Tb1 Pt2 178.383(13) . . ?
 O1 Tb1 Pt1 60.13(14) . . ?
 O1 Tb1 Pt2 121.48(14) . . ?
 O1 Tb1 O2 75.63(18) . . ?
 O1 Tb1 O3 120.2(2) . . ?
 O1 Tb1 O4 75.05(19) . . ?
 O1 Tb1 O7 141.4(2) . . ?
 O2 Tb1 Pt1 60.03(14) . . ?
 O2 Tb1 Pt2 119.79(14) . . ?
 O2 Tb1 O7 140.51(18) . . ?
 O3 Tb1 Pt1 60.12(14) . . ?
 O3 Tb1 Pt2 118.27(14) . . ?
 O3 Tb1 O2 74.95(18) . . ?
 O3 Tb1 O4 77.07(19) . . ?
 O3 Tb1 O7 72.65(19) . . ?
 O4 Tb1 Pt1 60.41(14) . . ?
 O4 Tb1 Pt2 119.77(14) . . ?
 O4 Tb1 O2 120.4(2) . . ?
 O4 Tb1 O7 73.07(19) . . ?
 O5 Tb1 Pt1 121.14(14) . . ?
 O5 Tb1 O1 74.9(2) . . ?
 O5 Tb1 Pt2 59.87(14) . . ?
 O5 Tb1 O2 74.17(19) . . ?
 O5 Tb1 O3 140.16(19) . . ?
 O5 Tb1 O4 141.31(19) . . ?
 O5 Tb1 O7 120.3(2) . . ?
 O5 Tb1 O8 75.46(19) . . ?
 O6 Tb1 Pt1 119.42(14) . . ?
 O6 Tb1 O1 141.0(2) . . ?
 O6 Tb1 Pt2 59.33(14) . . ?
 O6 Tb1 O2 73.12(19) . . ?
 O6 Tb1 O3 72.86(19) . . ?
 O6 Tb1 O4 142.04(18) . . ?
 O6 Tb1 O5 74.52(19) . . ?
 O6 Tb1 O7 76.21(18) . . ?
 O6 Tb1 O8 119.6(2) . . ?
 O7 Tb1 Pt1 118.51(14) . . ?
 O7 Tb1 Pt2 60.47(14) . . ?
 O8 Tb1 Pt1 121.00(15) . . ?
 O8 Tb1 O1 74.60(19) . . ?
 O8 Tb1 Pt2 60.25(14) . . ?
 O8 Tb1 O2 141.84(19) . . ?
 O8 Tb1 O3 141.78(19) . . ?
 O8 Tb1 O4 73.47(19) . . ?
 O8 Tb1 O7 75.84(18) . . ?
 C1 S1 Pt1 102.8(3) . . ?
 C1 O1 Tb1 141.1(5) . . ?
 O1 C1 S1 125.5(7) . . ?
 O1 C1 C2 116.7(8) . . ?
 C2 C1 S1 117.8(7) . . ?
 S5 Pt2 Tb1 90.50(7) . . ?
 S5 Pt2 S6 89.55(9) . . ?
 S5 Pt2 S8 89.69(9) . . ?
 S6 Pt2 Tb1 90.59(7) . . ?
 S7 Pt2 Tb1 90.26(8) . . ?
 S7 Pt2 S5 178.88(9) . . ?
 S7 Pt2 S6 91.26(9) . . ?
 S7 Pt2 S8 89.48(9) . . ?
 S8 Pt2 Tb1 90.63(7) . . ?
 S8 Pt2 S6 178.57(11) . . ?
 C8 S2 Pt1 103.1(3) . . ?
 C8 O2 Tb1 142.6(5) . . ?
 C3 C2 C1 121.3(8) . . ?
 C7 C2 C1 118.8(8) . . ?
 C7 C2 C3 119.9(8) . . ?
 C15 S3 Pt1 102.5(3) . . ?
 C15 O3 Tb1 145.7(5) . . ?
 C4 C3 C2 119.0(10) . . ?
 C22 S4 Pt1 103.4(3) . . ?
 C22 O4 Tb1 141.9(6) . . ?
 C5 C4 C3 119.9(10) . . ?
 C29 S5 Pt2 103.0(4) . . ?
 C29 O5 Tb1 145.1(5) . . ?
 C4 C5 C6 121.3(9) . . ?
 C36 S6 Pt2 101.8(3) . . ?
 C36 O6 Tb1 148.9(5) . . ?
 C5 C6 C7 118.6(10) . . ?
 C43 S7 Pt2 103.6(3) . . ?
 C43 O7 Tb1 142.0(5) . . ?
 C2 C7 C6 120.9(9) . . ?
 C50 S8 Pt2 103.1(3) . . ?
 C50 O8 Tb1 145.1(5) . . ?
 O2 C8 S2 124.3(7) . . ?
 O2 C8 C9 118.7(8) . . ?
 C9 C8 S2 116.9(7) . . ?
 C10 C9 C8 123.1(9) . . ?
 C10 C9 C14 119.2(9) . . ?
 C14 C9 C8 117.7(8) . . ?
 C9 C10 C11 120.5(10) . . ?
 C12 C11 C10 120.4(10) . . ?
 C11 C12 C13 120.3(10) . . ?
 C14 C13 C12 120.0(10) . . ?
 C13 C14 C9 119.6(9) . . ?
 O3 C15 S3 124.3(6) . . ?
 O3 C15 C16 117.5(8) . . ?
 C16 C15 S3 118.2(7) . . ?
 C17 C16 C15 122.1(8) . . ?
 C21 C16 C15 119.2(8) . . ?
 C21 C16 C17 118.7(8) . . ?
 C18 C17 C16 120.2(10) . . ?
 C19 C18 C17 119.8(10) . . ?
 C18 C19 C20 120.2(9) . . ?
 C21 C20 C19 120.4(10) . . ?
 C20 C21 C16 120.5(9) . . ?
 O4 C22 S4 123.9(7) . . ?
 O4 C22 C23 118.5(9) . . ?
 C23 C22 S4 117.6(7) . . ?
 C24 C23 C22 122.4(9) . . ?
 C24 C23 C28 119.3(9) . . ?
 C28 C23 C22 118.2(8) . . ?
 C23 C24 C25 120.4(10) . . ?
 C26 C25 C24 118.9(10) . . ?
 C25 C26 C27 121.7(9) . . ?
 C26 C27 C28 118.7(9) . . ?
 C27 C28 C23 121.0(9) . . ?
 O5 C29 S5 124.1(7) . . ?
 O5 C29 C30 118.8(9) . . ?
 C30 C29 S5 117.1(8) . . ?
 C31 C30 C29 118.4(9) . . ?
 C31 C30 C35 118.2(8) . . ?
 C35 C30 C29 123.4(9) . . ?
 C32 C31 C30 122.3(9) . . ?
 C33 C32 C31 119.3(10) . . ?
 C32 C33 C34 119.7(10) . . ?
 C33 C34 C35 121.0(11) . . ?
 C34 C35 C30 119.4(10) . . ?
 O6 C36 S6 124.0(7) . . ?
 O6 C36 C37 116.2(8) . . ?
 C37 C36 S6 119.7(6) . . ?
 C38 C37 C36 118.2(8) . . ?
 C38 C37 C42 119.8(8) . . ?
 C42 C37 C36 121.8(8) . . ?
 C37 C38 C39 120.3(9) . . ?
 C40 C39 C38 120.1(10) . . ?
 C39 C40 C41 119.9(9) . . ?
 C40 C41 C42 121.5(9) . . ?
 C41 C42 C37 118.2(9) . . ?
 O7 C43 S7 124.7(7) . . ?
 O7 C43 C44 118.4(8) . . ?
 C44 C43 S7 116.9(7) . . ?
 C45 C44 C43 118.5(8) . . ?
 C49 C44 C43 122.7(8) . . ?
 C49 C44 C45 118.8(8) . . ?
 C46 C45 C44 120.6(9) . . ?
 C45 C46 C47 119.8(9) . . ?
 C48 C47 C46 119.4(9) . . ?
 C47 C48 C49 120.4(10) . . ?
 C48 C49 C44 120.9(10) . . ?
 O8 C50 S8 124.4(7) . . ?
 O8 C50 C51 117.8(9) . . ?
 C51 C50 S8 117.8(7) . . ?
 C52 C51 C50 119.2(8) . . ?
 C52 C51 C56 118.5(9) . . ?
 C56 C51 C50 122.3(9) . . ?
 C51 C52 C53 121.6(9) . . ?
 C52 C53 C54 119.8(10) . . ?
 C55 C54 C53 119.6(9) . . ?
 C54 C55 C56 121.5(10) . . ?
 C51 C56 C55 119.0(11) . . ?
 C58 N1 C59 106.0(8) . . ?
 C58 N1 C63 111.3(8) . . ?
 C62 N1 C58 113.3(10) . . ?
 C62 N1 C59 110.2(9) . . ?
 C62 N1 C63 106.5(8) . . ?
 C63 N1 C59 109.5(9) . . ?
 N1 C58 C57 115.1(10) . . ?
 C60 C59 N1 116.2(10) . . ?
 N1 C62 C61 115.7(10) . . ?
 C64 C63 N1 115.3(8) . . ?
 C66 N2 C65 127.8(14) . . ?
 C66 N2 C67 120.0(14) . . ?
 C67 N2 C65 112.0(13) . . ?
 O9 C66 N2 131.1(15) . . ?
 C68 N3 C70 117.3(11) . . ?
 C69 N3 C68 122.5(12) . . ?
 C69 N3 C70 119.9(13) . . ?
 O10 C69 N3 124.5(13) . . ?

_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  2.541
_oxdiff_exptl_absorpt_empirical_full_min  0.611
