# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_UPC-36
_database_code_depnum_ccdc_archive 'CCDC 1856268'
_audit_update_record             
;
2019-01-21 deposited with the CCDC.
2019-01-24 downloaded from the CCDC.
;
_audit_creation_date             2019-01-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H27 N O17 S6 Tb2, H2 O'
_chemical_formula_sum            'C33 H29 N O18 S6 Tb2'
_chemical_formula_weight         1237.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S Tb'
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'
S S 0.3331 0.5567 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9253(5)
_cell_length_b                   13.7830(6)
_cell_length_c                   16.2197(8)
_cell_angle_alpha                69.310(4)
_cell_angle_beta                 83.274(4)
_cell_angle_gamma                83.634(4)
_cell_volume                     2055.70(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10259
_cell_measurement_temperature    150.03(10)
_cell_measurement_theta_max      70.4400
_cell_measurement_theta_min      4.4830
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    20.222
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_Laue_measured_fraction_full 0.850
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19458
_diffrn_reflns_point_group_measured_fraction_full 0.850
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         70.764
_diffrn_reflns_theta_min         3.665
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.03(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.850
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  22.00   1.00    1.13    --    0.00 -57.00 -90.00   91
  2  ω    -42.00  24.00   1.00    1.13    --    0.00  96.00 114.00   66
  3  ω    -22.00  69.00   1.00    1.13    --    0.00  57.00  60.00   91
  4  ω     22.00 125.00   1.00    4.50    --   54.00  77.00 -30.00  103
  5  ω     22.00 125.00   1.00    4.50    --   54.00  77.00   0.00  103
  6  ω     32.00 123.00   1.00    4.50    --   54.00  57.00  60.00   91
  7  ω    -15.00  76.00   1.00    4.50    --   54.00 -57.00 150.00   91
  8  ω     22.00 125.00   1.00    4.50    --   54.00  77.00 -90.00  103
  9  ω     23.00 112.00   1.00    4.50    --   54.00-125.00 120.00   89
 10  ω     32.00 123.00   1.00    4.50    --   54.00  57.00-180.00   91
 11  ω      1.00  98.00   1.00    4.50    --   54.00 -99.00 150.00   97
 12  ω    100.00 178.00   1.00    4.50    --  108.00 111.00 -30.00   78
 13  ω     35.00 135.00   1.00    4.50    --  108.00 -38.00-150.00  100
 14  ω     85.00 178.00   1.00    4.50    --  108.00  50.00  30.00   93
 15  ω     84.00 175.00   1.00    4.50    --  108.00  63.00-150.00   91
 16  ω    100.00 178.00   1.00    4.50    --  108.00 111.00  60.00   78
 17  ω     57.00 151.00   1.00    4.50    --  108.00 178.00  90.00   94
 18  ω     35.00 112.00   1.00    4.50    --  108.00-111.00-180.00   77
 19  ω     37.00 140.00   1.00    4.50    --  108.00 -77.00  60.00  103
 20  ω     35.00 112.00   1.00    4.50    --  108.00-111.00 -90.00   77
 21  ω     37.00 131.00   1.00    4.50    --  108.00 -50.00 -30.00   94
 22  ω     34.00 178.00   1.00    4.50    --  108.00   0.00-180.00  144
 23  ω     35.00 112.00   1.00    4.50    --  108.00-111.00 -60.00   77
 24  ω     35.00 135.00   1.00    4.50    --  108.00 -38.00  60.00  100
 25  ω     35.00 112.00   1.00    4.50    --  108.00-111.00  60.00   77
 26  ω    -27.00  73.00   1.00    1.13    --    0.00  38.00 -30.00  100
 27  ω    -32.00  71.00   1.00    1.13    --    0.00  77.00 -30.00  103
 28  ω    -74.00  49.00   1.00    1.13    --    0.00 -19.00  30.00  123
 29  ω     22.00 125.00   1.00    4.50    --   54.00  77.00-150.00  103
 30  ω    -15.00  76.00   1.00    4.50    --   54.00 -57.00 -90.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0530937000
_diffrn_orient_matrix_UB_12      -0.1132267000
_diffrn_orient_matrix_UB_13      0.0478758000
_diffrn_orient_matrix_UB_21      -0.0960967000
_diffrn_orient_matrix_UB_22      -0.0024237000
_diffrn_orient_matrix_UB_23      0.0823832000
_diffrn_orient_matrix_UB_31      -0.1118513000
_diffrn_orient_matrix_UB_32      -0.0391064000
_diffrn_orient_matrix_UB_33      -0.0360840000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5921
_reflns_number_total             6928
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.387
_refine_diff_density_min         -1.322
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         6928
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0622
_refine_ls_restrained_S_all      1.027
_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)+(0.0743P)²+16.1214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1546
_refine_special_details          ?
_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, All O(H,H) groups
2.a Free rotating group:
 O17(H17A,H17B)
2.b Rotating group:
 O6(H6A,H6B), O6AA(H6AA,H6AB), O10(H10A,H10B), O9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C10(H10), C12(H12), C22(H22), C25(H25), C26(H26), C33(H33), C41(H41),
 C42(H42), C43(H43), C45(H45), C46(H46), C9(H9)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Tb1 Tb 0.32068(5) 0.98802(3) 0.31097(3) 0.01739(15) Uani 1 1 d . . . . .
Tb2 Tb 0.81695(5) 1.03007(3) 0.31629(3) 0.01711(15) Uani 1 1 d . . . . .
S1 S 0.1685(2) 0.64458(14) 0.30651(14) 0.0223(4) Uani 1 1 d . . . . .
S2 S 0.7503(2) 0.32582(13) 0.49761(13) 0.0206(4) Uani 1 1 d . . . . .
S3 S 0.6086(2) 1.37431(15) 0.09874(15) 0.0285(5) Uani 1 1 d . . . . .
S4 S 0.5738(2) 0.64184(14) 0.38960(14) 0.0220(4) Uani 1 1 d . . . . .
S5 S -0.0235(2) 0.37775(14) 0.30576(14) 0.0233(4) Uani 1 1 d . . . . .
S6 S 0.9877(3) 1.34016(16) 0.09486(15) 0.0298(5) Uani 1 1 d . . . . .
O11 O 0.2046(6) 0.8540(4) 0.3041(4) 0.0235(13) Uani 1 1 d . . . . .
O2 O 0.6688(7) 1.1691(4) 0.2358(4) 0.0276(14) Uani 1 1 d . . . . .
O13 O -0.0700(6) 0.1627(4) 0.3311(4) 0.0266(14) Uani 1 1 d . . . . .
O6 O 0.9199(6) 0.9387(4) 0.4586(4) 0.0234(13) Uani 1 1 d . . . . .
H6A H 0.9024 0.9739 0.5010 0.035 Uiso 1 1 d GR . . . .
H6B H 1.0179 0.9339 0.4537 0.035 Uiso 1 1 d GR . . . .
O6AA O 0.7305(6) 0.9654(4) 0.2107(4) 0.0255(13) Uani 1 1 d . . . . .
H6AA H 0.6423 0.9718 0.2147 0.038 Uiso 1 1 d GR . . . .
H6AB H 0.7498 0.8988 0.2250 0.038 Uiso 1 1 d GR . . . .
O7 O 0.6748(6) 0.9022(4) 0.4002(4) 0.0217(12) Uani 1 1 d . . . . .
O10 O 0.2129(7) 1.0667(5) 0.1723(4) 0.0290(14) Uani 1 1 d . . . . .
H10A H 0.1224 1.0849 0.1809 0.043 Uiso 1 1 d GR . . . .
H10B H 0.2111 1.0205 0.1438 0.043 Uiso 1 1 d GR . . . .
O15 O 0.6837(6) 0.0924(4) 0.4254(4) 0.0202(12) Uani 1 1 d . . . . .
O16 O 0.7840(6) 0.0962(4) 0.5396(4) 0.0184(12) Uani 1 1 d . . . . .
O1 O 0.4764(7) 1.1028(5) 0.2360(4) 0.0350(16) Uani 1 1 d . . . . .
O5 O 0.9881(6) 0.9142(4) 0.2954(4) 0.0259(13) Uani 1 1 d . . . . .
O8 O 0.4827(6) 0.8572(4) 0.3716(4) 0.0232(13) Uani 1 1 d . . . . .
O3 O 0.9347(7) 1.1194(5) 0.1737(4) 0.0291(14) Uani 1 1 d . . . . .
O14 O 0.1451(6) 0.1008(4) 0.3316(4) 0.0273(14) Uani 1 1 d . . . . .
O4 O 0.8393(10) 1.1072(6) 0.0625(5) 0.050(2) Uani 1 1 d . . . . .
C2 C 0.8979(10) 1.1571(7) 0.0961(6) 0.031(2) Uani 1 1 d . . . . .
C3 C 0.2265(9) 0.4103(6) 0.3041(6) 0.0264(19) Uani 1 1 d . . . . .
H3 H 0.3046 0.4431 0.3016 0.032 Uiso 1 1 calc R . . . .
C5 C 0.6783(9) 0.4404(6) 0.4272(6) 0.0212(17) Uani 1 1 d . . . . .
C6 C 0.0977(9) 0.4609(6) 0.2969(5) 0.0202(17) Uani 1 1 d . . . . .
C7 C 0.5059(10) 1.2734(6) 0.1444(6) 0.0240(19) Uani 1 1 d . . . . .
C8 C 0.0583(9) 0.5693(6) 0.2867(5) 0.0218(18) Uani 1 1 d . . . . .
C10 C -0.0703(9) 0.7269(6) 0.2653(6) 0.0227(18) Uani 1 1 d . . . . .
H10 H -0.1465 0.7738 0.2531 0.027 Uiso 1 1 calc R . . . .
C12 C 0.3811(11) 1.2984(8) 0.1097(6) 0.035(2) Uani 1 1 d . . . . .
H12 H 0.3109 1.2540 0.1274 0.042 Uiso 1 1 calc R . . . .
C16 C 0.0833(9) 0.8467(6) 0.2963(5) 0.0190(17) Uani 1 1 d . . . . .
C17 C 0.0544(8) 0.1728(5) 0.3260(5) 0.0161(16) Uani 1 1 d . . . . .
C18 C 0.6912(9) 0.5398(6) 0.4355(6) 0.0223(18) Uani 1 1 d . . . . .
C19 C 0.4870(10) 1.4488(6) 0.0309(6) 0.0267(19) Uani 1 1 d . . . . .
N21 N 0.5046(13) 0.8182(9) 0.1154(8) 0.067(3) Uani 1 1 d . . . . .
C22 C -0.0653(9) 0.6246(6) 0.2647(6) 0.0246(19) Uani 1 1 d . . . . .
H22 H -0.1376 0.5971 0.2510 0.029 Uiso 1 1 calc R . . . .
C23 C 0.5539(9) 1.1744(6) 0.2110(5) 0.0199(17) Uani 1 1 d . . . . .
C24 C 0.6924(9) 0.2542(6) 0.4419(6) 0.0213(18) Uani 1 1 d . . . . .
C25 C 0.2270(9) 0.3051(6) 0.3153(6) 0.0220(18) Uani 1 1 d . . . . .
H25 H 0.3049 0.2597 0.3213 0.026 Uiso 1 1 calc R . . . .
C26 C 0.3713(10) 1.3968(7) 0.0453(6) 0.030(2) Uani 1 1 d . . . . .
H26 H 0.2941 1.4246 0.0150 0.037 Uiso 1 1 calc R . . . .
C27 C 0.0490(9) 0.7495(6) 0.2856(5) 0.0186(16) Uani 1 1 d . . . . .
C28 C 0.6019(8) 0.8363(5) 0.3955(5) 0.0159(16) Uani 1 1 d . . . . .
C32 C 0.0967(8) 0.2767(6) 0.3165(5) 0.0188(16) Uani 1 1 d . . . . .
C33 C 0.7869(10) 0.5708(6) 0.4751(6) 0.0246(19) Uani 1 1 d . . . . .
H33 H 0.8567 0.5265 0.5052 0.030 Uiso 1 1 calc R . . . .
C35 C 0.9813(10) 1.4507(7) -0.0006(6) 0.030(2) Uani 1 1 d . . . . .
C36 C 0.7220(8) 0.1408(6) 0.4703(5) 0.0147(15) Uani 1 1 d . . . . .
C38 C 0.6560(8) 0.7256(6) 0.4213(5) 0.0182(16) Uani 1 1 d . . . . .
C39 C 0.9302(11) 1.2640(7) 0.0441(6) 0.031(2) Uani 1 1 d . . . . .
C41 C 0.9023(12) 1.3216(7) -0.0414(6) 0.037(2) Uani 1 1 d . . . . .
H41 H 0.8670 1.2947 -0.0788 0.045 Uiso 1 1 calc R . . . .
C42 C 0.6164(10) 0.4226(6) 0.3628(6) 0.030(2) Uani 1 1 d . . . . .
H42 H 0.5735 0.4752 0.3181 0.036 Uiso 1 1 calc R . . . .
C43 C 0.6242(10) 0.3172(6) 0.3709(6) 0.0247(19) Uani 1 1 d . . . . .
H43 H 0.5874 0.2928 0.3324 0.030 Uiso 1 1 calc R . . . .
C45 C 0.7665(9) 0.6770(6) 0.4646(5) 0.0221(18) Uani 1 1 d . . . . .
H45 H 0.8236 0.7107 0.4855 0.027 Uiso 1 1 calc R . . . .
C46 C 0.9336(13) 1.4268(8) -0.0662(7) 0.043(3) Uani 1 1 d . . . . .
H46 H 0.9224 1.4752 -0.1223 0.052 Uiso 1 1 calc R . . . .
O12 O 0.4524(7) 0.9316(5) 0.1900(4) 0.0345(16) Uani 1 1 d . . . . .
C9 C 0.4389(13) 0.8510(9) 0.1762(8) 0.051(3) Uani 1 1 d . . . . .
H9 H 0.3742 0.8085 0.2136 0.061 Uiso 1 1 calc R . . . .
C14 C 0.613(2) 0.8758(17) 0.0534(11) 0.112(8) Uani 1 1 d . . . . .
H14A H 0.6244 0.9374 0.0659 0.168 Uiso 1 1 calc GR . . . .
H14B H 0.5885 0.8950 -0.0061 0.168 Uiso 1 1 calc GR . . . .
H14C H 0.6966 0.8326 0.0600 0.168 Uiso 1 1 calc GR . . . .
C21 C 0.478(3) 0.7215(17) 0.1033(16) 0.146(11) Uani 1 1 d . . . . .
H21A H 0.4262 0.6795 0.1547 0.219 Uiso 1 1 calc GR . . . .
H21B H 0.5629 0.6840 0.0948 0.219 Uiso 1 1 calc GR . . . .
H21C H 0.4277 0.7379 0.0524 0.219 Uiso 1 1 calc GR . . . .
O9 O 0.4051(6) 1.0654(4) 0.4108(4) 0.0213(12) Uani 1 1 d . . . . .
H9A H 0.3473 1.0583 0.4592 0.032 Uiso 1 1 d GR . . . .
H9B H 0.4066 1.1349 0.3858 0.032 Uiso 1 1 d GR . . . .
O17 O 0.1313(12) 0.9462(9) 0.0874(8) 0.074(3) Uiso 1 1 d . . . . .
H17A H 0.0464 0.9445 0.0854 0.110 Uiso 1 1 d G . . . .
H17B H 0.1678 0.8984 0.0683 0.110 Uiso 1 1 d G . . . .


_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
Tb1 O11 2.324(5) . ?
Tb1 O10 2.442(6) . ?
Tb1 O16 2.448(6) 2_666 ?
Tb1 O1 2.262(6) . ?
Tb1 O8 2.298(6) . ?
Tb1 O14 2.279(6) 1_565 ?
Tb1 O12 2.532(7) . ?
Tb1 O9 2.489(6) . ?
Tb2 O2 2.366(6) . ?
Tb2 O13 2.342(5) 1_665 ?
Tb2 O6 2.484(6) . ?
Tb2 O6AA 2.461(6) . ?
Tb2 O7 2.314(6) . ?
Tb2 O15 2.427(6) 1_565 ?
Tb2 O5 2.279(6) . ?
Tb2 O3 2.430(6) . ?
S1 C8 1.718(8) . ?
S1 C27 1.727(8) . ?
S2 C5 1.725(8) . ?
S2 C24 1.731(8) . ?
S3 C7 1.712(8) . ?
S3 C19 1.720(9) . ?
S4 C18 1.729(8) . ?
S4 C38 1.729(8) . ?
S5 C6 1.711(8) . ?
S5 C32 1.704(8) . ?
S6 C35 1.748(9) . ?
S6 C39 1.720(9) . ?
O11 C16 1.244(10) . ?
O2 C23 1.239(11) . ?
O13 Tb2 2.342(5) 1_445 ?
O13 C17 1.248(10) . ?
O7 C28 1.249(10) . ?
O15 Tb2 2.427(6) 1_545 ?
O15 C36 1.258(10) . ?
O16 Tb1 2.448(6) 2_666 ?
O16 C36 1.269(9) . ?
O1 C23 1.242(10) . ?
O5 C16 1.249(10) 1_655 ?
O8 C28 1.260(10) . ?
O3 C2 1.262(11) . ?
O14 Tb1 2.279(6) 1_545 ?
O14 C17 1.250(10) . ?
O4 C2 1.238(12) . ?
C2 C39 1.466(12) . ?
C3 C6 1.383(12) . ?
C3 C25 1.395(11) . ?
C5 C18 1.444(11) . ?
C5 C42 1.376(12) . ?
C6 C8 1.457(11) . ?
C7 C12 1.378(13) . ?
C7 C23 1.481(10) . ?
C8 C22 1.384(13) . ?
C10 C22 1.409(11) . ?
C10 C27 1.362(12) . ?
C12 C26 1.390(12) . ?
C16 O5 1.249(10) 1_455 ?
C16 C27 1.488(10) . ?
C17 C32 1.487(10) . ?
C18 C33 1.388(12) . ?
C19 C19 1.443(16) 2_685 ?
C19 C26 1.375(13) . ?
N21 C9 1.304(15) . ?
N21 C14 1.473(19) . ?
N21 C21 1.469(19) . ?
C24 C36 1.471(10) . ?
C24 C43 1.372(11) . ?
C25 C32 1.389(12) . ?
C28 C38 1.488(10) . ?
C33 C45 1.407(11) . ?
C35 C35 1.455(19) 2_785 ?
C35 C46 1.366(14) . ?
C38 C45 1.353(12) . ?
C39 C41 1.377(13) . ?
C41 C46 1.420(13) . ?
C42 C43 1.406(11) . ?
O12 C9 1.233(13) . ?

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
O11 Tb1 O10 76.7(2) . . ?
O11 Tb1 O16 73.87(19) . 2_666 ?
O11 Tb1 O12 74.8(2) . . ?
O11 Tb1 O9 145.24(19) . . ?
O10 Tb1 O16 129.0(2) . 2_666 ?
O10 Tb1 O12 69.3(2) . . ?
O10 Tb1 O9 131.89(19) . . ?
O16 Tb1 O12 137.12(19) 2_666 . ?
O16 Tb1 O9 72.06(18) 2_666 . ?
O1 Tb1 O11 143.3(2) . . ?
O1 Tb1 O10 81.5(2) . . ?
O1 Tb1 O16 141.5(2) . 2_666 ?
O1 Tb1 O8 93.5(2) . . ?
O1 Tb1 O14 99.5(2) . 1_565 ?
O1 Tb1 O12 69.9(2) . . ?
O1 Tb1 O9 69.6(2) . . ?
O8 Tb1 O11 84.1(2) . . ?
O8 Tb1 O10 138.7(2) . . ?
O8 Tb1 O16 77.7(2) . 2_666 ?
O8 Tb1 O12 70.6(2) . . ?
O8 Tb1 O9 82.17(19) . . ?
O14 Tb1 O11 101.4(2) 1_565 . ?
O14 Tb1 O10 72.1(2) 1_565 . ?
O14 Tb1 O16 74.2(2) 1_565 2_666 ?
O14 Tb1 O8 148.4(2) 1_565 . ?
O14 Tb1 O12 141.0(2) 1_565 . ?
O14 Tb1 O9 75.8(2) 1_565 . ?
O9 Tb1 O12 128.9(2) . . ?
O2 Tb2 O6 146.8(2) . . ?
O2 Tb2 O6AA 75.8(2) . . ?
O2 Tb2 O15 74.3(2) . 1_565 ?
O2 Tb2 O3 71.8(2) . . ?
O13 Tb2 O2 83.9(2) 1_665 . ?
O13 Tb2 O6 78.5(2) 1_665 . ?
O13 Tb2 O6AA 144.9(2) 1_665 . ?
O13 Tb2 O15 72.0(2) 1_665 1_565 ?
O13 Tb2 O3 72.2(2) 1_665 . ?
O6AA Tb2 O6 131.98(19) . . ?
O7 Tb2 O2 104.6(2) . . ?
O7 Tb2 O13 139.4(2) . 1_665 ?
O7 Tb2 O6 73.3(2) . . ?
O7 Tb2 O6AA 74.3(2) . . ?
O7 Tb2 O15 72.46(19) . 1_565 ?
O7 Tb2 O3 148.3(2) . . ?
O15 Tb2 O6 73.6(2) 1_565 . ?
O15 Tb2 O6AA 127.1(2) 1_565 . ?
O15 Tb2 O3 132.47(19) 1_565 . ?
O5 Tb2 O2 140.9(2) . . ?
O5 Tb2 O13 104.1(2) . 1_665 ?
O5 Tb2 O6 71.3(2) . . ?
O5 Tb2 O6AA 76.6(2) . . ?
O5 Tb2 O7 93.9(2) . . ?
O5 Tb2 O15 144.7(2) . 1_565 ?
O5 Tb2 O3 74.5(2) . . ?
O3 Tb2 O6 127.1(2) . . ?
O3 Tb2 O6AA 74.4(2) . . ?
C8 S1 C27 91.7(4) . . ?
C5 S2 C24 91.8(4) . . ?
C7 S3 C19 92.1(4) . . ?
C38 S4 C18 91.5(4) . . ?
C32 S5 C6 91.4(4) . . ?
C39 S6 C35 92.6(5) . . ?
C16 O11 Tb1 132.9(5) . . ?
C23 O2 Tb2 133.7(5) . . ?
C17 O13 Tb2 129.8(5) . 1_445 ?
C28 O7 Tb2 143.0(5) . . ?
C36 O15 Tb2 128.5(5) . 1_545 ?
C36 O16 Tb1 126.4(5) . 2_666 ?
C23 O1 Tb1 165.0(6) . . ?
C16 O5 Tb2 171.3(6) 1_655 . ?
C28 O8 Tb1 145.2(5) . . ?
C2 O3 Tb2 133.1(6) . . ?
C17 O14 Tb1 168.0(6) . 1_545 ?
O3 C2 C39 117.2(8) . . ?
O4 C2 O3 123.0(9) . . ?
O4 C2 C39 119.8(9) . . ?
C6 C3 C25 113.0(8) . . ?
C18 C5 S2 122.2(7) . . ?
C42 C5 S2 110.8(6) . . ?
C42 C5 C18 127.0(7) . . ?
C3 C6 S5 111.6(6) . . ?
C3 C6 C8 128.2(8) . . ?
C8 C6 S5 120.2(7) . . ?
C12 C7 S3 111.0(6) . . ?
C12 C7 C23 127.7(8) . . ?
C23 C7 S3 121.3(7) . . ?
C6 C8 S1 120.7(7) . . ?
C22 C8 S1 110.9(6) . . ?
C22 C8 C6 128.3(8) . . ?
C27 C10 C22 112.5(8) . . ?
C7 C12 C26 112.9(9) . . ?
O11 C16 O5 125.7(7) . 1_455 ?
O11 C16 C27 117.1(7) . . ?
O5 C16 C27 117.1(8) 1_455 . ?
O13 C17 O14 124.4(7) . . ?
O13 C17 C32 117.5(7) . . ?
O14 C17 C32 118.0(7) . . ?
C5 C18 S4 118.7(6) . . ?
C33 C18 S4 110.9(6) . . ?
C33 C18 C5 130.5(8) . . ?
C19 C19 S3 121.0(10) 2_685 . ?
C26 C19 S3 110.7(6) . . ?
C26 C19 C19 128.3(11) . 2_685 ?
C9 N21 C14 122.1(12) . . ?
C9 N21 C21 123.3(13) . . ?
C21 N21 C14 114.6(14) . . ?
C8 C22 C10 113.0(7) . . ?
O2 C23 O1 125.5(7) . . ?
O2 C23 C7 117.5(7) . . ?
O1 C23 C7 117.0(8) . . ?
C36 C24 S2 120.8(6) . . ?
C43 C24 S2 111.4(6) . . ?
C43 C24 C36 127.8(7) . . ?
C32 C25 C3 111.5(8) . . ?
C19 C26 C12 113.3(9) . . ?
C10 C27 S1 111.9(6) . . ?
C10 C27 C16 129.1(8) . . ?
C16 C27 S1 118.9(6) . . ?
O7 C28 O8 124.0(7) . . ?
O7 C28 C38 119.0(7) . . ?
O8 C28 C38 117.0(7) . . ?
C17 C32 S5 119.4(6) . . ?
C25 C32 S5 112.5(6) . . ?
C25 C32 C17 128.1(7) . . ?
C18 C33 C45 112.3(8) . . ?
C35 C35 S6 119.9(10) 2_785 . ?
C46 C35 S6 109.5(7) . . ?
C46 C35 C35 130.5(11) . 2_785 ?
O15 C36 O16 123.0(7) . . ?
O15 C36 C24 118.7(7) . . ?
O16 C36 C24 118.2(7) . . ?
C28 C38 S4 118.1(6) . . ?
C45 C38 S4 111.7(6) . . ?
C45 C38 C28 130.2(7) . . ?
C2 C39 S6 119.9(7) . . ?
C41 C39 S6 111.1(7) . . ?
C41 C39 C2 128.3(9) . . ?
C39 C41 C46 112.4(9) . . ?
C5 C42 C43 113.6(8) . . ?
C24 C43 C42 112.5(8) . . ?
C38 C45 C33 113.6(8) . . ?
C35 C46 C41 114.3(9) . . ?
C9 O12 Tb1 125.4(7) . . ?
O12 C9 N21 127.8(11) . . ?

_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 1.951
_oxdiff_exptl_absorpt_empirical_full_min 0.591
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_UPC-37
_database_code_depnum_ccdc_archive 'CCDC 1856269'
_audit_update_record             
;
2019-01-21 deposited with the CCDC.
2019-01-24 downloaded from the CCDC.
;
_audit_creation_date             2019-01-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H12 O9 S3 Tb'
_chemical_formula_sum            'C15 H12 O9 S3 Tb'
_chemical_formula_weight         591.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S Tb'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.7585(4)
_cell_length_b                   9.7690(5)
_cell_length_c                   13.2627(7)
_cell_angle_alpha                82.040(4)
_cell_angle_beta                 74.628(5)
_cell_angle_gamma                75.679(4)
_cell_volume                     936.27(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4883
_cell_measurement_temperature    280.21(10)
_cell_measurement_theta_max      70.4500
_cell_measurement_theta_min      4.6560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    22.152
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.098
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             574
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6513
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.058
_diffrn_reflns_theta_max         67.058
_diffrn_reflns_theta_min         4.686
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      280.21(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00  71.00   1.00    1.00    --    0.00  77.00 -60.00  103
  2  ω    -69.00  22.00   1.00    1.00    --    0.00 -57.00-180.00   91
  3  ω     27.00 127.00   1.00    1.00    --   54.00  38.00 -60.00  100
  4  ω    -19.00  81.00   1.00    1.00    --   54.00 -38.00   0.00  100
  5  ω     32.00 123.00   1.00    1.00    --   54.00  57.00 -30.00   91
  6  ω    -19.00  81.00   1.00    1.00    --   54.00 -38.00 120.00  100
  7  ω     23.00 112.00   1.00    1.00    --   54.00-125.00  60.00   89
  8  ω    -17.00  86.00   1.00    1.00    --   54.00 -77.00-180.00  103
  9  ω     23.00 112.00   1.00    1.00    --   54.00-125.00-180.00   89
 10  ω     85.00 178.00   1.00    1.00    --  108.00  50.00 -30.00   93
 11  ω     85.00 127.00   1.00    1.00    --  108.00  63.00  90.00   42
 12  ω     82.00 123.00   1.00    1.00    --  108.00  38.00-120.00   41
 13  ω     85.00 178.00   1.00    1.00    --  108.00  38.00  60.00   93
 14  ω     44.00 120.00   1.00    1.00    --  108.00 -63.00 -30.00   76
 15  ω     73.00 115.00   1.00    1.00    --  108.00-111.00   0.00   42
 16  ω     42.00  68.00   1.00    1.00    --  108.00-111.00   0.00   26
 17  ω     46.00 124.00   1.00    1.00    --  108.00 -50.00  60.00   78
 18  ω     37.00  88.00   1.00    1.00    --  108.00-111.00 -30.00   51
 19  ω     84.00 149.00   1.00    1.00    --  108.00 178.00   0.00   65
 20  ω    152.00 178.00   1.00    1.00    --  108.00  77.00   0.00   26
 21  ω     83.00 132.00   1.00    1.00    --  108.00  77.00   0.00   49
 22  ω     61.00 136.00   1.00    1.00    --  108.00 -91.00  90.00   75
 23  ω    130.00 169.00   1.00    1.00    --  108.00  63.00  90.00   39
 24  ω     90.00 166.00   1.00    1.00    --  108.00  77.00 120.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0444321000
_diffrn_orient_matrix_UB_12      0.0340035000
_diffrn_orient_matrix_UB_13      0.0990714000
_diffrn_orient_matrix_UB_21      0.1345478000
_diffrn_orient_matrix_UB_22      0.0875802000
_diffrn_orient_matrix_UB_23      -0.0686837000
_diffrn_orient_matrix_UB_31      -0.1565227000
_diffrn_orient_matrix_UB_32      0.1335125000
_diffrn_orient_matrix_UB_33      0.0082919000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3074
_reflns_number_total             3316
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.865
_refine_diff_density_min         -2.530
_refine_diff_density_rms         0.246
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0627
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1401P)²+0.6111P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1759
_refine_ls_wR_factor_ref         0.1834
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O3(H3A,H3B), O6(H6A,H6B), O5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C4(H4), C8(H8), C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Tb1 Tb 0.76973(5) 0.29388(4) 0.00120(3) 0.0239(2) Uani 1 1 d . . . . .
S1 S 0.1994(3) 0.3596(2) 0.68483(15) 0.0358(5) Uani 1 1 d . . . . .
S2 S 0.4827(3) 0.3492(2) 0.35444(15) 0.0329(5) Uani 1 1 d . . . . .
S3 S 0.8993(3) 0.0235(2) 0.35856(15) 0.0334(5) Uani 1 1 d . . . . .
O2 O 0.8298(8) 0.1311(6) 0.1496(5) 0.0318(12) Uani 1 1 d . . . . .
O3 O 0.8441(9) 0.0682(6) -0.0689(5) 0.0372(14) Uani 1 1 d . . . . .
H3A H 0.9588 0.0474 -0.1000 0.056 Uiso 1 1 d GR . . . .
H3B H 0.7892 0.0725 -0.1182 0.056 Uiso 1 1 d GR . . . .
O7 O 0.5519(9) 0.4242(7) 0.1261(4) 0.0384(14) Uani 1 1 d . . . . .
O1 O 0.9295(8) 0.3259(7) 0.1324(5) 0.0351(13) Uani 1 1 d . . . . .
O9 O 0.3239(9) 0.1101(7) 0.9229(5) 0.0367(14) Uani 1 1 d . . . . .
O4 O 1.0679(9) 0.2640(8) -0.0965(5) 0.0442(16) Uani 1 1 d . . . . .
C3 C 1.0677(14) 0.2257(10) 0.3248(7) 0.040(2) Uani 1 1 d . . . . .
H3 H 1.1183 0.3025 0.2929 0.048 Uiso 1 1 calc R . . . .
C1 C 0.9083(11) 0.2105(9) 0.1832(6) 0.0288(17) Uani 1 1 d . . . . .
C6 C 0.4477(11) 0.5248(8) 0.1736(6) 0.0255(16) Uani 1 1 d . . . . .
C9 C 0.2373(14) 0.5357(12) 0.4627(7) 0.046(2) Uani 1 1 d . . . . .
H9 H 0.1551 0.5834 0.5182 0.055 Uiso 1 1 calc R . . . .
C2 C 0.9654(11) 0.1684(9) 0.2817(6) 0.0310(17) Uani 1 1 d . . . . .
C7 C 0.3880(11) 0.5039(9) 0.2898(6) 0.0272(16) Uani 1 1 d . . . . .
C5 C 1.0038(11) 0.0459(9) 0.4518(6) 0.0290(16) Uani 1 1 d . . . . .
C4 C 1.0904(15) 0.1579(11) 0.4223(7) 0.041(2) Uani 1 1 d . . . . .
H4 H 1.1560 0.1852 0.4625 0.049 Uiso 1 1 calc R . . . .
C15 C 0.2278(12) 0.1968(9) 0.8697(6) 0.0304(17) Uani 1 1 d . . . . .
C14 C 0.3076(11) 0.2223(9) 0.7553(6) 0.0308(17) Uani 1 1 d . . . . .
C8 C 0.2633(13) 0.5903(10) 0.3562(7) 0.037(2) Uani 1 1 d . . . . .
H8 H 0.1990 0.6784 0.3347 0.044 Uiso 1 1 calc R . . . .
C12 C 0.4885(14) 0.1987(12) 0.5878(7) 0.052(3) Uani 1 1 d . . . . .
H12 H 0.5860 0.1581 0.5352 0.062 Uiso 1 1 calc R . . . .
C13 C 0.4593(13) 0.1442(12) 0.6934(8) 0.047(2) Uani 1 1 d . . . . .
H13 H 0.5347 0.0641 0.7180 0.056 Uiso 1 1 calc R . . . .
C10 C 0.3473(11) 0.4050(9) 0.4739(6) 0.0300(17) Uani 1 1 d . . . . .
C11 C 0.3613(12) 0.3158(10) 0.5703(7) 0.0329(18) Uani 1 1 d . . . . .
O6 O 0.5024(9) 0.1815(7) 0.0547(5) 0.0388(14) Uani 1 1 d . . . . .
H6A H 0.4062 0.2380 0.0921 0.058 Uiso 1 1 d GR . . . .
H6B H 0.5219 0.1059 0.0990 0.058 Uiso 1 1 d GR . . . .
O8 O 0.3820(9) 0.6407(7) 0.1310(5) 0.0373(14) Uani 1 1 d . . . . .
O5 O 0.8056(9) 0.5300(7) -0.0533(6) 0.0445(16) Uani 1 1 d . . . . .
H5A H 0.7046 0.5882 -0.0311 0.067 Uiso 1 1 d GR . . . .
H5B H 0.8251 0.5427 -0.1199 0.067 Uiso 1 1 d GR . . . .


_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
Tb1 O2 2.423(5) . ?
Tb1 O3 2.390(6) . ?
Tb1 O7 2.293(6) . ?
Tb1 O1 2.480(6) . ?
Tb1 O4 2.302(6) . ?
Tb1 O6 2.478(6) . ?
Tb1 O8 2.298(6) 2_665 ?
Tb1 O5 2.381(6) . ?
S1 C14 1.700(8) . ?
S1 C11 1.724(9) . ?
S2 C7 1.727(8) . ?
S2 C10 1.728(8) . ?
S3 C2 1.728(9) . ?
S3 C5 1.711(8) . ?
O2 C1 1.282(10) . ?
O7 C6 1.235(10) . ?
O1 C1 1.254(10) . ?
O9 C15 1.254(10) . ?
O4 C15 1.247(11) 1_654 ?
C3 C2 1.349(13) . ?
C3 C4 1.404(12) . ?
C1 C2 1.463(11) . ?
C6 C7 1.487(10) . ?
C6 O8 1.246(10) . ?
C9 C8 1.420(12) . ?
C9 C10 1.362(13) . ?
C7 C8 1.332(12) . ?
C5 C5 1.453(16) 2_756 ?
C5 C4 1.381(13) . ?
C15 O4 1.247(11) 1_456 ?
C15 C14 1.491(11) . ?
C14 C13 1.364(13) . ?
C12 C13 1.407(13) . ?
C12 C11 1.351(13) . ?
C10 C11 1.457(11) . ?
O8 Tb1 2.298(6) 2_665 ?

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
O2 Tb1 O1 52.97(19) . . ?
O2 Tb1 O6 76.4(2) . . ?
O3 Tb1 O2 77.5(2) . . ?
O3 Tb1 O1 118.6(2) . . ?
O3 Tb1 O6 69.4(2) . . ?
O7 Tb1 O2 84.2(2) . . ?
O7 Tb1 O3 140.3(2) . . ?
O7 Tb1 O1 73.8(2) . . ?
O7 Tb1 O4 144.1(3) . . ?
O7 Tb1 O6 72.2(2) . . ?
O7 Tb1 O8 96.9(2) . 2_665 ?
O7 Tb1 O5 76.9(2) . . ?
O4 Tb1 O2 97.2(2) . . ?
O4 Tb1 O3 73.7(2) . . ?
O4 Tb1 O1 78.6(2) . . ?
O4 Tb1 O6 143.1(2) . . ?
O4 Tb1 O5 76.4(2) . . ?
O6 Tb1 O1 120.6(2) . . ?
O8 Tb1 O2 148.5(2) 2_665 . ?
O8 Tb1 O3 82.1(2) 2_665 . ?
O8 Tb1 O1 157.1(2) 2_665 . ?
O8 Tb1 O4 99.8(2) 2_665 . ?
O8 Tb1 O6 74.1(2) 2_665 . ?
O8 Tb1 O5 76.7(2) 2_665 . ?
O5 Tb1 O2 133.3(2) . . ?
O5 Tb1 O3 139.6(2) . . ?
O5 Tb1 O1 80.7(2) . . ?
O5 Tb1 O6 134.0(2) . . ?
C14 S1 C11 91.9(4) . . ?
C7 S2 C10 91.1(4) . . ?
C5 S3 C2 91.2(4) . . ?
C1 O2 Tb1 94.9(5) . . ?
C6 O7 Tb1 162.2(6) . . ?
C1 O1 Tb1 92.9(5) . . ?
C15 O4 Tb1 155.5(6) 1_654 . ?
C2 C3 C4 113.3(8) . . ?
O2 C1 C2 119.8(7) . . ?
O1 C1 O2 119.2(7) . . ?
O1 C1 C2 120.9(8) . . ?
O7 C6 C7 117.8(7) . . ?
O7 C6 O8 124.7(7) . . ?
O8 C6 C7 117.4(7) . . ?
C10 C9 C8 111.9(8) . . ?
C3 C2 S3 111.7(6) . . ?
C3 C2 C1 129.6(8) . . ?
C1 C2 S3 118.7(7) . . ?
C6 C7 S2 119.7(6) . . ?
C8 C7 S2 111.7(6) . . ?
C8 C7 C6 128.6(8) . . ?
C5 C5 S3 121.4(8) 2_756 . ?
C4 C5 S3 111.6(6) . . ?
C4 C5 C5 127.0(9) . 2_756 ?
C5 C4 C3 112.1(8) . . ?
O9 C15 C14 118.3(8) . . ?
O4 C15 O9 125.9(8) 1_456 . ?
O4 C15 C14 115.8(7) 1_456 . ?
C15 C14 S1 119.7(7) . . ?
C13 C14 S1 111.7(6) . . ?
C13 C14 C15 128.4(8) . . ?
C7 C8 C9 113.9(8) . . ?
C11 C12 C13 113.5(9) . . ?
C14 C13 C12 112.1(8) . . ?
C9 C10 S2 111.5(6) . . ?
C9 C10 C11 128.2(8) . . ?
C11 C10 S2 120.3(6) . . ?
C12 C11 S1 110.7(7) . . ?
C12 C11 C10 130.1(8) . . ?
C10 C11 S1 119.2(6) . . ?
C6 O8 Tb1 134.1(5) . 2_665 ?

_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 2.928
_oxdiff_exptl_absorpt_empirical_full_min 0.537
