# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_sb716er
_database_code_depnum_ccdc_archive 'CCDC 1844568'
loop_
_audit_author_name
_audit_author_address
'Shannon Biros'
;Grand Valley State University
United States of America
;
_audit_update_record             
;
2018-05-22 deposited with the CCDC.	2022-05-27 downloaded from the CCDC.
;
_audit_creation_date             2018-05-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C16 H13 P S2'
_chemical_formula_sum            'C16 H13 P S2'
_chemical_formula_weight         300.35
_chemical_melting_point          ?
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'
P P 0.2955 0.4335 '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'

_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.
;
# end Validation Reply Form
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.18080(10)
_cell_length_b                   9.50350(10)
_cell_length_c                   14.9030(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.0376(5)
_cell_angle_gamma                90
_cell_volume                     1438.33(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      72.157
_cell_measurement_theta_min      5.098
_shelx_estimated_absorpt_T_max   0.806
_shelx_estimated_absorpt_T_min   0.290
_exptl_absorpt_coefficient_mu    4.246
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0867 before and 0.0495 after correction.
The Ratio of minimum to maximum transmission is 0.7069.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.388
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.053
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17457
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.150
_diffrn_reflns_theta_min         5.098
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2678
_reflns_number_total             2831
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2831
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0548
_refine_ls_restrained_S_all      1.058
_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)+(0.0791P)²+3.0191P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1564
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
S1 S 1.05134(9) 0.02487(9) 0.32260(6) 0.0425(3) Uani 1 1 d . . . . .
S2 S 1.14058(9) 0.39366(10) 0.25981(6) 0.0451(3) Uani 1 1 d . . . . .
P1 P 0.92672(7) 0.17803(7) 0.29427(5) 0.0250(2) Uani 1 1 d . . . . .
C1 C 0.9986(3) 0.3489(3) 0.31158(19) 0.0250(6) Uani 1 1 d . . . . .
C2 C 0.9619(3) 0.4545(3) 0.3664(2) 0.0323(7) Uani 1 1 d . . . . .
H2 H 0.8896 0.4484 0.4010 0.039 Uiso 1 1 calc R . . . .
C3 C 1.0449(4) 0.5749(4) 0.3655(3) 0.0442(9) Uani 1 1 d . . . . .
H3 H 1.0321 0.6561 0.3986 0.053 Uiso 1 1 calc R . . . .
C4 C 1.1468(4) 0.5575(4) 0.3098(3) 0.0496(10) Uani 1 1 d . . . . .
H4 H 1.2104 0.6252 0.3006 0.059 Uiso 1 1 calc R . . . .
C5 C 0.8613(3) 0.1784(3) 0.17799(19) 0.0250(6) Uani 1 1 d . . . . .
C6 C 0.7832(3) 0.2937(3) 0.1403(2) 0.0305(6) Uani 1 1 d . . . . .
H6 H 0.7654 0.3716 0.1753 0.037 Uiso 1 1 calc R . . . .
C7 C 0.7369(4) 0.2865(4) 0.0543(3) 0.0449(9) Uani 1 1 d . . . . .
H7 H 0.6847 0.3593 0.0301 0.054 Uiso 1 1 calc R . . . .
C8 C 0.7642(4) 0.1758(5) 0.0014(2) 0.0466(9) Uani 1 1 d . . . . .
H8 H 0.7304 0.1743 -0.0582 0.056 Uiso 1 1 calc R . . . .
C9 C 0.8387(4) 0.0687(4) 0.0331(2) 0.0439(9) Uani 1 1 d . . . . .
H9 H 0.8566 -0.0046 -0.0056 0.053 Uiso 1 1 calc R . . . .
C10 C 0.8889(3) 0.0629(3) 0.1193(2) 0.0268(6) Uani 1 1 d . . . . .
H10 H 0.9397 -0.0132 0.1402 0.032 Uiso 1 1 calc R . . . .
C11 C 0.7892(3) 0.1769(3) 0.36523(19) 0.0266(6) Uani 1 1 d . . . . .
C12 C 0.6572(3) 0.1876(3) 0.3324(2) 0.0326(7) Uani 1 1 d . . . . .
H12 H 0.6357 0.1985 0.2711 0.039 Uiso 1 1 calc R . . . .
C13 C 0.5593(3) 0.1816(4) 0.3921(2) 0.0390(8) Uani 1 1 d . . . . .
H13 H 0.4716 0.1888 0.3706 0.047 Uiso 1 1 calc R . . . .
C14 C 0.5903(3) 0.1652(3) 0.4830(2) 0.0379(8) Uani 1 1 d . . . . .
H14 H 0.5236 0.1618 0.5225 0.045 Uiso 1 1 calc R . . . .
C15 C 0.7197(4) 0.1540(4) 0.5152(2) 0.0442(8) Uani 1 1 d . . . . .
H15 H 0.7403 0.1435 0.5766 0.053 Uiso 1 1 calc R . . . .
C16 C 0.8173(4) 0.1581(4) 0.4585(2) 0.0371(7) Uani 1 1 d . . . . .
H16 H 0.9043 0.1483 0.4812 0.045 Uiso 1 1 calc R . . . .


_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
S1 P1 1.9573(11) . ?
S2 C1 1.739(3) . ?
S2 C4 1.725(5) . ?
P1 C1 1.792(3) . ?
P1 C5 1.812(3) . ?
P1 C11 1.813(3) . ?
C1 C2 1.363(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.423(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.444(4) . ?
C5 C10 1.444(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.336(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.355(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.335(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.349(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.400(5) . ?
C11 C16 1.411(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.378(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.375(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.349(5) . ?
C16 H16 0.9300 . ?

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
C4 S2 C1 92.05(16) . . ?
C1 P1 S1 113.01(10) . . ?
C1 P1 C5 104.75(13) . . ?
C1 P1 C11 104.22(13) . . ?
C5 P1 S1 113.38(10) . . ?
C5 P1 C11 108.10(14) . . ?
C11 P1 S1 112.66(10) . . ?
S2 C1 P1 120.12(17) . . ?
C2 C1 S2 110.9(2) . . ?
C2 C1 P1 128.8(2) . . ?
C1 C2 H2 123.3 . . ?
C1 C2 C3 113.5(3) . . ?
C3 C2 H2 123.3 . . ?
C2 C3 H3 123.8 . . ?
C4 C3 C2 112.4(3) . . ?
C4 C3 H3 123.8 . . ?
S2 C4 H4 124.4 . . ?
C3 C4 S2 111.1(3) . . ?
C3 C4 H4 124.4 . . ?
C6 C5 P1 121.9(2) . . ?
C10 C5 P1 120.2(2) . . ?
C10 C5 C6 117.8(3) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 C5 118.8(3) . . ?
C7 C6 H6 120.6 . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.7(4) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.4(3) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 118.8 . . ?
C8 C9 C10 122.4(3) . . ?
C10 C9 H9 118.8 . . ?
C5 C10 H10 121.0 . . ?
C9 C10 C5 117.9(3) . . ?
C9 C10 H10 121.0 . . ?
C12 C11 P1 123.8(2) . . ?
C12 C11 C16 118.5(3) . . ?
C16 C11 P1 117.6(2) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.3(3) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.8(3) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.9(3) . . ?
C15 C16 H16 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 P1 C1 S2 54.28(19) . . . . ?
S1 P1 C1 C2 -121.4(3) . . . . ?
S1 P1 C5 C6 -170.8(2) . . . . ?
S1 P1 C5 C10 7.8(3) . . . . ?
S1 P1 C11 C12 -131.3(2) . . . . ?
S1 P1 C11 C16 45.9(3) . . . . ?
S2 C1 C2 C3 1.9(4) . . . . ?
P1 C1 C2 C3 177.9(2) . . . . ?
P1 C5 C6 C7 -179.3(2) . . . . ?
P1 C5 C10 C9 -179.5(2) . . . . ?
P1 C11 C12 C13 178.2(2) . . . . ?
P1 C11 C16 C15 -179.0(3) . . . . ?
C1 S2 C4 C3 1.2(3) . . . . ?
C1 P1 C5 C6 -47.2(3) . . . . ?
C1 P1 C5 C10 131.5(2) . . . . ?
C1 P1 C11 C12 105.8(3) . . . . ?
C1 P1 C11 C16 -77.0(3) . . . . ?
C1 C2 C3 C4 -1.0(4) . . . . ?
C2 C3 C4 S2 -0.4(4) . . . . ?
C4 S2 C1 P1 -178.2(2) . . . . ?
C4 S2 C1 C2 -1.8(3) . . . . ?
C5 P1 C1 S2 -69.6(2) . . . . ?
C5 P1 C1 C2 114.7(3) . . . . ?
C5 P1 C11 C12 -5.2(3) . . . . ?
C5 P1 C11 C16 172.0(2) . . . . ?
C5 C6 C7 C8 -1.6(5) . . . . ?
C6 C5 C10 C9 -0.9(4) . . . . ?
C6 C7 C8 C9 0.0(6) . . . . ?
C7 C8 C9 C10 1.2(5) . . . . ?
C8 C9 C10 C5 -0.7(5) . . . . ?
C10 C5 C6 C7 2.0(4) . . . . ?
C11 P1 C1 S2 176.92(17) . . . . ?
C11 P1 C1 C2 1.2(3) . . . . ?
C11 P1 C5 C6 63.5(3) . . . . ?
C11 P1 C5 C10 -117.9(2) . . . . ?
C11 C12 C13 C14 -0.1(5) . . . . ?
C12 C11 C16 C15 -1.7(5) . . . . ?
C12 C13 C14 C15 -0.3(5) . . . . ?
C13 C14 C15 C16 -0.4(6) . . . . ?
C14 C15 C16 C11 1.4(6) . . . . ?
C16 C11 C12 C13 1.0(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT230_sb716er             
;
PROBLEM: Hirshfeld Test Diff for   S2       --C1        .        8.1 s.u.  
RESPONSE: C1 is the pivot atom for the thiophene ring bonded to the P=S group, 
and hence has a small anisotropic displacement parameter. This is likely the 
cause for the larger than accepted difference in anisotropic displacement 
parameters for S2-C1. C4 is an atom of the thiophene ring that is furthest 
from the pivot atom C1, and thus has a relatively large anisotropic 
displacement parameter. This is likely the cause for the larger than accepted
difference in anisotropic displacement parameters for S2-C4. Residual electron 
density in this structure does not suggest any disorder, or misassignment of 
atom types.  
;
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_sb716m_0m
_database_code_depnum_ccdc_archive 'CCDC 1922734'
loop_
_audit_author_name
_audit_author_address
'Shannon Biros'
;Grand Valley State University
United States of America
;
_audit_update_record             
;
2019-06-12 deposited with the CCDC.	2022-05-27 downloaded from the CCDC.
;
_audit_creation_date             2019-06-12
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3

# start Validation Reply Form
_vrf_PLAT088_sb716m_0m           
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.01 Note  
RESPONSE: This data exhibits entire molecule disorder (except for the metal).
We also used many restraints to build the disordered thiophene ring.
;
_vrf_PLAT973_sb716m_0m           
;
PROBLEM: Check Calcd Positive Resid. Density on       Sm1       1.74 eA-3  
RESPONSE: This residual density is located near the metal.
;
# end Validation Reply Form


_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C48 H39 N3 O12 P3 S3 Sm1)'
_chemical_formula_sum            'C48 H39 N3 O12 P3 S3 Sm'
_chemical_formula_weight         1189.24
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 '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'
Sm Sm -0.1638 3.4418 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   19.608(9)
_cell_length_b                   19.608
_cell_length_c                   11.469(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3819(4)
_cell_formula_units_Z            3.00006
_cell_measurement_reflns_used    6615
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.221
_cell_measurement_theta_min      2.143
_shelx_estimated_absorpt_T_max   0.893
_shelx_estimated_absorpt_T_min   0.854
_exptl_absorpt_coefficient_mu    1.434
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.1057 before and 0.0958 after correction.
The Ratio of minimum to maximum transmission is 0.8372.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1797
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.081
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10213
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.455
_diffrn_reflns_theta_min         2.077
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1535
_reflns_number_total             1577
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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)'
_refine_diff_density_max         1.207
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.205
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         1577
_refine_ls_number_restraints     191
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0769
_refine_ls_restrained_S_all      1.063
_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)+(0.1634P)²+72.4444P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2368
_refine_ls_wR_factor_ref         0.2379
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 S1-C4 = S1-C1
 1.7 with sigma of 0.01
 C3-C4 = C1-C2
 1.34 with sigma of 0.01
 C2-C3
 1.3 with sigma of 0.01
3. Rigid bond restraints
 C1, C2, C3, C4, S1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1A, C2A, C3A, C4A, S1A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C11, C12, C13, C14, C15, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C5, C10, C9, C8, C7, C6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim S1: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04
C1A \\sim C2A \\sim C3A \\sim C4A \\sim S1A: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.04
C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C5 \\sim C10 \\sim C9 \\sim C8 \\sim C7 \\sim C6: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
Uanis(C1) = Uanis(C1A)
5. Same fragment restrains
{C1, C2, C3, C4, S1} sigma for 1-2: 0.01, 1-3: 0.02
as
{C1A, C2A, C3A, C4A, S1A}
6. Others
 Fixed Sof: O2(0.5) O3(0.5) O4(0.5) N1(0.5) P1(0.5) O1(0.5) C1(0.35) C2(0.35)
 H2(0.35) C3(0.35) H3(0.35) C4(0.35) H4(0.35) S1(0.35) C5(0.5) C6(0.5) H6(0.5)
 C7(0.5) H7(0.5) C8(0.5) H8(0.5) C9(0.5) H9(0.5) C10(0.5) H10(0.5) C11(0.5)
 C12(0.5) H12(0.5) C13(0.5) H13(0.5) C14(0.5) H14(0.5) C15(0.5) H15(0.5)
 C16(0.5) H16(0.5) C1A(0.15) C2A(0.15) H2A(0.15) C3A(0.15) H3A(0.15) C4A(0.15)
 H4A(0.15) S1A(0.15)
7.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C2A(H2A), C3A(H3A), C4A(H4A)
7.b Fitted hexagon refined as free rotating group:
 C5(C6,C7,C8,C9,C10), C11(C12,C13,C14,C15,C16)
;
_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
Sm1 Sm 0.666667 0.333333 0.333333 0.0290(5) Uani 1 6 d S T P . .
O2 O 0.5343(10) 0.3124(10) 0.3867(16) 0.055(4) Uani 0.5 1 d . . . A -2
O3 O 0.5739(10) 0.2534(13) 0.4988(19) 0.075(6) Uani 0.5 1 d . . . A -2
O4 O 0.4595(14) 0.2383(12) 0.528(2) 0.079(6) Uani 0.5 1 d . . . A -2
N1 N 0.5170(15) 0.2643(15) 0.4732(19) 0.052(5) Uani 0.5 1 d . . . A -2
P1 P 0.4917(3) 0.2961(4) 0.5296(5) 0.0422(12) Uani 0.5 1 d . . . A -1
O1 O 0.5594(12) 0.3072(13) 0.4596(15) 0.046(4) Uani 0.5 1 d . . . A -1
C1 C 0.511(3) 0.308(2) 0.682(2) 0.042(4) Uani 0.35 1 d D U . A -1
C2 C 0.503(3) 0.353(3) 0.763(2) 0.047(5) Uani 0.35 1 d D U . A -1
H2 H 0.488936 0.390376 0.741633 0.056 Uiso 0.35 1 calc R . . A -1
C3 C 0.5165(19) 0.3432(18) 0.872(2) 0.049(5) Uani 0.35 1 d D U . A -1
H3 H 0.506694 0.368068 0.935597 0.059 Uiso 0.35 1 calc R . . A -1
C4 C 0.5456(19) 0.2942(16) 0.8826(14) 0.046(5) Uani 0.35 1 d D U . A -1
H4 H 0.563454 0.283418 0.953487 0.055 Uiso 0.35 1 calc R . . A -1
S1 S 0.5456(5) 0.2543(5) 0.7506(6) 0.0433(16) Uani 0.35 1 d D U . A -1
C5 C 0.4105(8) 0.2005(8) 0.5091(13) 0.054(5) Uani 0.5 1 d . U . A -1
C6 C 0.3600(8) 0.1561(9) 0.5986(10) 0.048(4) Uani 0.5 1 d G U . A -1
H6 H 0.366653 0.177886 0.674559 0.057 Uiso 0.5 1 calc R . . A -1
C7 C 0.2997(8) 0.0796(8) 0.5771(14) 0.064(6) Uani 0.5 1 d G U . A -1
H7 H 0.265162 0.049259 0.638269 0.077 Uiso 0.5 1 calc R . . A -1
C8 C 0.2899(9) 0.0477(9) 0.4660(17) 0.089(8) Uani 0.5 1 d G U . A -1
H8 H 0.248730 -0.004519 0.451267 0.107 Uiso 0.5 1 calc R . . A -1
C9 C 0.3405(9) 0.0922(12) 0.3765(13) 0.084(8) Uani 0.5 1 d G U . A -1
H9 H 0.333788 0.070330 0.300553 0.101 Uiso 0.5 1 calc R . . A -1
C10 C 0.4007(9) 0.1686(11) 0.3980(11) 0.068(6) Uani 0.5 1 d G U . A -1
H10 H 0.435280 0.198958 0.336840 0.082 Uiso 0.5 1 calc R . . A -1
C11 C 0.4599(12) 0.3653(11) 0.4950(16) 0.070(6) Uani 0.5 1 d . U . A -1
C12 C 0.5136(11) 0.4388(12) 0.4502(18) 0.090(7) Uani 0.5 1 d G U . A -1
H12 H 0.565728 0.450709 0.432075 0.108 Uiso 0.5 1 calc R . . A -1
C13 C 0.4911(14) 0.4948(11) 0.432(2) 0.105(8) Uani 0.5 1 d G U . A -1
H13 H 0.527799 0.545036 0.401128 0.126 Uiso 0.5 1 calc R . . A -1
C14 C 0.4149(15) 0.4774(14) 0.4583(19) 0.103(8) Uani 0.5 1 d G U . A -1
H14 H 0.399475 0.515672 0.445715 0.124 Uiso 0.5 1 calc R . . A -1
C15 C 0.3612(11) 0.4039(15) 0.5031(19) 0.094(7) Uani 0.5 1 d G U . A -1
H15 H 0.309078 0.391982 0.521250 0.113 Uiso 0.5 1 calc R . . A -1
C16 C 0.3837(11) 0.3479(11) 0.5215(17) 0.083(6) Uani 0.5 1 d G U . A -1
H16 H 0.347006 0.297655 0.552198 0.100 Uiso 0.5 1 calc R . . A -1
C1A C 0.517(6) 0.308(6) 0.681(4) 0.042(4) Uani 0.15 1 d D U . B -3
C2A C 0.571(4) 0.300(5) 0.741(5) 0.054(7) Uani 0.15 1 d D U . B -3
H2A H 0.597998 0.276134 0.707146 0.065 Uiso 0.15 1 calc R . . B -3
C3A C 0.586(4) 0.326(5) 0.849(5) 0.061(9) Uani 0.15 1 d D U . B -3
H3A H 0.624304 0.323843 0.897449 0.073 Uiso 0.15 1 calc R . . B -3
C4A C 0.541(5) 0.356(5) 0.882(4) 0.057(8) Uani 0.15 1 d D U . B -3
H4A H 0.533834 0.368641 0.959341 0.068 Uiso 0.15 1 calc R . . B -3
S1A S 0.497(2) 0.3694(19) 0.761(2) 0.052(4) Uani 0.15 1 d D U . B -3


_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
Sm1 O2 2.493(17) . ?
Sm1 O3 2.553(17) . ?
Sm1 O1 2.388(19) . ?
O2 N1 1.29(3) . ?
O3 N1 1.27(3) . ?
O4 N1 1.16(3) . ?
P1 O1 1.472(19) . ?
P1 C1 1.77(2) . ?
P1 C5 1.766(13) . ?
P1 C11 1.798(13) . ?
C1 C2 1.341(11) . ?
C1 S1 1.701(10) . ?
C2 C3 1.306(11) . ?
C3 C4 1.347(10) . ?
C4 S1 1.704(10) . ?
C5 C6 1.3900 . ?
C5 C10 1.3900 . ?
C6 C7 1.3900 . ?
C7 C8 1.3900 . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C1A C2A 1.343(15) . ?
C1A S1A 1.702(15) . ?
C2A C3A 1.308(15) . ?
C3A C4A 1.351(15) . ?
C4A S1A 1.709(15) . ?

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 Sm1 O3 49.7(5) . . ?
N1 O2 Sm1 100.4(14) . . ?
N1 O3 Sm1 98.1(14) . . ?
O3 N1 O2 112(2) . . ?
O4 N1 O2 125(2) . . ?
O4 N1 O3 123(2) . . ?
O1 P1 C1 113.5(16) . . ?
O1 P1 C5 110.6(10) . . ?
O1 P1 C11 113.3(10) . . ?
C1 P1 C11 104.7(8) . . ?
C5 P1 C1 106.7(18) . . ?
C5 P1 C11 107.6(9) . . ?
P1 O1 Sm1 174.2(12) . . ?
C2 C1 P1 132.9(15) . . ?
C2 C1 S1 106.8(17) . . ?
S1 C1 P1 120.3(12) . . ?
C3 C2 C1 119(3) . . ?
C2 C3 C4 112(3) . . ?
C3 C4 S1 110(2) . . ?
C1 S1 C4 92.2(12) . . ?
C6 C5 P1 123.3(9) . . ?
C6 C5 C10 120.0 . . ?
C10 C5 P1 116.6(9) . . ?
C7 C6 C5 120.0 . . ?
C6 C7 C8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C8 C9 C10 120.0 . . ?
C9 C10 C5 120.0 . . ?
C12 C11 P1 119.7(11) . . ?
C12 C11 C16 120.0 . . ?
C16 C11 P1 120.1(11) . . ?
C13 C12 C11 120.0 . . ?
C12 C13 C14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C14 C15 C16 120.0 . . ?
C15 C16 C11 120.0 . . ?
C2A C1A S1A 106(2) . . ?
C3A C2A C1A 119(3) . . ?
C2A C3A C4A 111(3) . . ?
C3A C4A S1A 109(2) . . ?
C1A S1A C4A 91.6(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm1 O2 N1 O3 5(3) . . . . ?
Sm1 O2 N1 O4 179(3) . . . . ?
Sm1 O3 N1 O2 -5(2) . . . . ?
Sm1 O3 N1 O4 -179(3) . . . . ?
P1 C1 C2 C3 174(4) . . . . ?
P1 C1 S1 C4 -179(3) . . . . ?
P1 C5 C6 C7 -176.7(14) . . . . ?
P1 C5 C10 C9 176.9(13) . . . . ?
P1 C11 C12 C13 -175.0(14) . . . . ?
P1 C11 C16 C15 174.9(14) . . . . ?
O1 P1 C1 C2 126(6) . . . . ?
O1 P1 C1 S1 -54(4) . . . . ?
O1 P1 C5 C6 141.2(11) . . . . ?
O1 P1 C5 C10 -35.6(12) . . . . ?
O1 P1 C11 C12 -27.0(15) . . . . ?
O1 P1 C11 C16 158.0(12) . . . . ?
C1 P1 C5 C6 17.3(14) . . . . ?
C1 P1 C5 C10 -159.5(11) . . . . ?
C1 P1 C11 C12 97(2) . . . . ?
C1 P1 C11 C16 -78(2) . . . . ?
C1 C2 C3 C4 8(7) . . . . ?
C2 C1 S1 C4 1(4) . . . . ?
C2 C3 C4 S1 -6(4) . . . . ?
C3 C4 S1 C1 3(3) . . . . ?
S1 C1 C2 C3 -5(6) . . . . ?
C5 P1 C1 C2 -112(6) . . . . ?
C5 P1 C1 S1 68(3) . . . . ?
C5 P1 C11 C12 -149.6(10) . . . . ?
C5 P1 C11 C16 35.4(12) . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C5 C10 C9 0.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C5 0.0 . . . . ?
C10 C5 C6 C7 0.0 . . . . ?
C11 P1 C1 C2 2(6) . . . . ?
C11 P1 C1 S1 -178(3) . . . . ?
C11 P1 C5 C6 -94.5(12) . . . . ?
C11 P1 C5 C10 88.7(10) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
C1A C2A C3A C4A 1(13) . . . . ?
C2A C1A S1A C4A -15(7) . . . . ?
C2A C3A C4A S1A -13(10) . . . . ?
C3A C4A S1A C1A 17(7) . . . . ?
S1A C1A C2A C3A 11(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


_exptl_crystal_recrystallization_method 'slow solvent evaporation'
####################################################################### 
# 
# 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_sb616k
_database_code_depnum_ccdc_archive 'CCDC 1844765'
loop_
_audit_author_name
_audit_author_address
'Shannon Biros'
;Grand Valley State University
United States of America
;
_audit_update_record             
;
2022-03-24 deposited with the CCDC.	2022-05-27 downloaded from the CCDC.
;
_audit_creation_date             2022-02-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C16 H13 P S Se'
_chemical_formula_sum            'C16 H13 P S Se'
_chemical_formula_weight         347.25
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 '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'
Se Se -0.0929 2.2259 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.398(3)
_cell_length_b                   9.531(3)
_cell_length_c                   14.811(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.489(4)
_cell_angle_gamma                90
_cell_volume                     1465.2(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4949
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.426
_exptl_absorpt_coefficient_mu    2.797
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0754 before and 0.0507 after correction.
The Ratio of minimum to maximum transmission is 0.8376.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.368
_exptl_crystal_size_mid          0.219
_exptl_crystal_size_min          0.034
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11733
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.351
_diffrn_reflns_theta_min         2.328
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2152
_reflns_number_total             2683
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2683
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      1.065
_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)+(0.0561P)²+1.5034P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1126
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 S1-C1 \\sim S1A-C1A
 with sigma of 0.02
 P1-C2 \\sim P1-C2A
 with sigma of 0.04
 S1-C4 \\sim S1A-C4A
 with sigma of 0.02
 P1-C1 \\sim P1-C1A
 with sigma of 0.02
 C1-C3 \\sim C1A-C3A
 with sigma of 0.04
 C1-C2 \\sim C1A-C2A
 with sigma of 0.02
 C2-C4 \\sim C2A-C4A
 with sigma of 0.04
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 C1-C4 \\sim C1A-C4A
 with sigma of 0.04
 S1-P1 \\sim S1A-P1
 with sigma of 0.04
 S1-C2 \\sim S1A-C2A
 with sigma of 0.04
 S1-C3 \\sim S1A-C3A
 with sigma of 0.04
3. Restrained planarity
 C1, S1, C4, C3, C2
 with sigma of 0.1
 C1A, C2A, C3A, C4A, S1A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(S1) = Uanis(S1A)
Uanis(C2) = Uanis(C2A)
Uanis(C2) = Uanis(C4A)
Uanis(C3A) = Uanis(C2A)
Uanis(C1A) = Uanis(C1)
5. Others
 Sof(C4A)=Sof(H4A)=Sof(S1A)=Sof(C1A)=Sof(C3A)=Sof(H3A)=Sof(C2A)=Sof(H2A)=1-
 FVAR(1)
 Sof(S1)=Sof(C1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C4A(H4A), C3A(H3A), C2A(H2A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Se1 Se 0.44760(4) 0.98381(4) 0.67906(3) 0.04421(18) Uani 1 1 d . . . . .
S1 S 0.36696(13) 0.60222(14) 0.74274(8) 0.0420(4) Uani 0.893(4) 1 d D . P A 1
P1 P 0.57811(9) 0.81816(9) 0.70956(6) 0.0274(2) Uani 1 1 d D . . . .
C1 C 0.5059(5) 0.6484(4) 0.6894(3) 0.0241(10) Uani 0.893(4) 1 d D . P A 1
C2 C 0.5472(8) 0.5526(8) 0.6358(6) 0.050(2) Uani 0.893(4) 1 d D . P A 1
H2 H 0.622069 0.562237 0.602690 0.060 Uiso 0.893(4) 1 calc R U P A 1
C3 C 0.4624(5) 0.4246(5) 0.6325(3) 0.0389(12) Uani 0.893(4) 1 d D . P A 1
H3 H 0.475722 0.344001 0.596523 0.047 Uiso 0.893(4) 1 calc R U P A 1
C4 C 0.3594(5) 0.4410(5) 0.6906(4) 0.0427(13) Uani 0.893(4) 1 d D . P A 1
H4 H 0.295188 0.372211 0.699362 0.051 Uiso 0.893(4) 1 calc R U P A 1
C5 C 0.6407(3) 0.8171(4) 0.8265(2) 0.0269(8) Uani 1 1 d . . . . .
C6 C 0.7159(3) 0.7021(4) 0.8639(2) 0.0293(8) Uani 1 1 d . . . . .
H6 H 0.732284 0.622270 0.827963 0.035 Uiso 1 1 calc R U . . .
C7 C 0.7621(4) 0.7093(5) 0.9493(3) 0.0474(11) Uani 1 1 d . . . . .
H7 H 0.814377 0.634763 0.973364 0.057 Uiso 1 1 calc R U . . .
C8 C 0.7371(4) 0.8197(5) 1.0034(3) 0.0483(12) Uani 1 1 d . . . . .
H8 H 0.770810 0.820547 1.064459 0.058 Uiso 1 1 calc R U . . .
C9 C 0.6647(4) 0.9284(5) 0.9712(3) 0.0448(11) Uani 1 1 d . . . . .
H9 H 0.648429 1.004222 1.010500 0.054 Uiso 1 1 calc R U . . .
C10 C 0.6151(3) 0.9328(4) 0.8858(2) 0.0250(8) Uani 1 1 d . . . . .
H10 H 0.564238 1.010197 0.864565 0.030 Uiso 1 1 calc R U . . .
C11 C 0.7140(4) 0.8197(4) 0.6378(2) 0.0289(8) Uani 1 1 d . . . . .
C12 C 0.8423(4) 0.8079(4) 0.6701(3) 0.0339(9) Uani 1 1 d . . . . .
H12 H 0.862987 0.795909 0.733014 0.041 Uiso 1 1 calc R U . . .
C13 C 0.9391(4) 0.8138(4) 0.6106(3) 0.0397(10) Uani 1 1 d . . . . .
H13 H 1.026441 0.806219 0.632761 0.048 Uiso 1 1 calc R U . . .
C14 C 0.9104(4) 0.8305(4) 0.5201(3) 0.0396(10) Uani 1 1 d . . . . .
H14 H 0.977645 0.834958 0.479624 0.048 Uiso 1 1 calc R U . . .
C15 C 0.7846(5) 0.8408(5) 0.4878(3) 0.0487(11) Uani 1 1 d . . . . .
H15 H 0.765206 0.849784 0.424519 0.058 Uiso 1 1 calc R U . . .
C16 C 0.6880(4) 0.8384(4) 0.5441(2) 0.0376(10) Uani 1 1 d . . . . .
H16 H 0.601573 0.849445 0.520587 0.045 Uiso 1 1 calc R U . . .
C4A C 0.412(4) 0.414(4) 0.660(3) 0.050(2) Uani 0.107(4) 1 d D . P A 2
H4A H 0.387625 0.327088 0.632169 0.060 Uiso 0.107(4) 1 calc R U P A 2
S1A S 0.530(2) 0.524(2) 0.6270(13) 0.0420(4) Uani 0.107(4) 1 d D . P A 2
C1A C 0.512(4) 0.645(3) 0.712(2) 0.0241(10) Uani 0.107(4) 1 d D . P A 2
C3A C 0.358(3) 0.474(3) 0.736(3) 0.050(2) Uani 0.107(4) 1 d D . P A 2
H3A H 0.288605 0.434168 0.766738 0.060 Uiso 0.107(4) 1 calc R U P A 2
C2A C 0.423(4) 0.610(3) 0.764(2) 0.050(2) Uani 0.107(4) 1 d D . P A 2
H2A H 0.400187 0.664707 0.813966 0.060 Uiso 0.107(4) 1 calc R U P A 2


_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
Se1 P1 2.1128(11) . ?
S1 C1 1.744(5) . ?
S1 C4 1.720(6) . ?
P1 C1 1.801(4) . ?
P1 C5 1.813(4) . ?
P1 C11 1.819(4) . ?
P1 C1A 1.789(16) . ?
C1 C2 1.300(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.504(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.422(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.437(5) . ?
C5 C10 1.444(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.328(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.357(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.350(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.337(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(5) . ?
C11 C16 1.409(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.364(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.369(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.344(6) . ?
C16 H16 0.9500 . ?
C4A H4A 0.9500 . ?
C4A S1A 1.710(19) . ?
C4A C3A 1.42(2) . ?
S1A C1A 1.724(19) . ?
C1A C2A 1.28(2) . ?
C3A H3A 0.9500 . ?
C3A C2A 1.50(2) . ?
C2A H2A 0.9500 . ?

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
C4 S1 C1 92.2(2) . . ?
C1 P1 Se1 112.34(18) . . ?
C1 P1 C5 105.94(17) . . ?
C1 P1 C11 104.0(2) . . ?
C5 P1 Se1 113.39(12) . . ?
C5 P1 C11 108.16(17) . . ?
C11 P1 Se1 112.40(12) . . ?
C1A P1 Se1 116.8(16) . . ?
C1A P1 C5 95.3(13) . . ?
C1A P1 C11 109.4(11) . . ?
S1 C1 P1 120.0(3) . . ?
C2 C1 S1 114.4(4) . . ?
C2 C1 P1 125.6(4) . . ?
C1 C2 H2 124.0 . . ?
C1 C2 C3 112.0(7) . . ?
C3 C2 H2 124.0 . . ?
C2 C3 H3 124.7 . . ?
C4 C3 C2 110.7(5) . . ?
C4 C3 H3 124.7 . . ?
S1 C4 H4 124.6 . . ?
C3 C4 S1 110.7(3) . . ?
C3 C4 H4 124.6 . . ?
C6 C5 P1 121.8(3) . . ?
C6 C5 C10 117.7(3) . . ?
C10 C5 P1 120.5(3) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 C5 119.0(4) . . ?
C7 C6 H6 120.5 . . ?
C6 C7 H7 119.0 . . ?
C6 C7 C8 122.0(4) . . ?
C8 C7 H7 119.0 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.6(4) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 118.9 . . ?
C10 C9 C8 122.2(4) . . ?
C10 C9 H9 118.9 . . ?
C5 C10 H10 120.8 . . ?
C9 C10 C5 118.4(4) . . ?
C9 C10 H10 120.8 . . ?
C12 C11 P1 124.1(3) . . ?
C12 C11 C16 118.1(3) . . ?
C16 C11 P1 117.8(3) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(4) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(4) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(4) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.0(4) . . ?
C16 C15 H15 119.5 . . ?
C11 C16 H16 119.7 . . ?
C15 C16 C11 120.5(4) . . ?
C15 C16 H16 119.7 . . ?
S1A C4A H4A 126.1 . . ?
C3A C4A H4A 126.1 . . ?
C3A C4A S1A 107.8(17) . . ?
C4A S1A C1A 95.2(12) . . ?
S1A C1A P1 122.9(16) . . ?
C2A C1A P1 123(2) . . ?
C2A C1A S1A 112.3(15) . . ?
C4A C3A H3A 124.2 . . ?
C4A C3A C2A 111.6(19) . . ?
C2A C3A H3A 124.2 . . ?
C1A C2A C3A 113.1(19) . . ?
C1A C2A H2A 123.4 . . ?
C3A C2A H2A 123.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se1 P1 C1 S1 -56.3(3) . . . . ?
Se1 P1 C1 C2 122.6(6) . . . . ?
Se1 P1 C5 C6 170.9(2) . . . . ?
Se1 P1 C5 C10 -8.6(3) . . . . ?
Se1 P1 C11 C12 131.6(3) . . . . ?
Se1 P1 C11 C16 -46.2(3) . . . . ?
Se1 P1 C1A S1A 105(3) . . . . ?
Se1 P1 C1A C2A -58(3) . . . . ?
S1 C1 C2 C3 0.6(8) . . . . ?
P1 C1 C2 C3 -178.3(4) . . . . ?
P1 C5 C6 C7 178.1(3) . . . . ?
P1 C5 C10 C9 -179.1(3) . . . . ?
P1 C11 C12 C13 -178.3(3) . . . . ?
P1 C11 C16 C15 179.8(3) . . . . ?
P1 C1A C2A C3A 164(4) . . . . ?
C1 S1 C4 C3 -0.5(3) . . . . ?
C1 P1 C5 C6 47.3(4) . . . . ?
C1 P1 C5 C10 -132.2(3) . . . . ?
C1 P1 C11 C12 -106.6(3) . . . . ?
C1 P1 C11 C16 75.5(3) . . . . ?
C1 C2 C3 C4 -1.0(8) . . . . ?
C2 C3 C4 S1 0.9(5) . . . . ?
C4 S1 C1 P1 178.9(3) . . . . ?
C4 S1 C1 C2 -0.1(5) . . . . ?
C5 P1 C1 S1 68.0(3) . . . . ?
C5 P1 C1 C2 -113.1(6) . . . . ?
C5 P1 C11 C12 5.7(4) . . . . ?
C5 P1 C11 C16 -172.2(3) . . . . ?
C5 P1 C1A S1A -135(3) . . . . ?
C5 P1 C1A C2A 62(3) . . . . ?
C5 C6 C7 C8 2.2(6) . . . . ?
C6 C5 C10 C9 1.4(5) . . . . ?
C6 C7 C8 C9 -0.9(7) . . . . ?
C7 C8 C9 C10 -0.2(7) . . . . ?
C8 C9 C10 C5 -0.2(6) . . . . ?
C10 C5 C6 C7 -2.4(5) . . . . ?
C11 P1 C1 S1 -178.1(3) . . . . ?
C11 P1 C1 C2 0.8(6) . . . . ?
C11 P1 C5 C6 -63.7(3) . . . . ?
C11 P1 C5 C10 116.8(3) . . . . ?
C11 P1 C1A S1A -24(4) . . . . ?
C11 P1 C1A C2A 173(2) . . . . ?
C11 C12 C13 C14 -0.3(6) . . . . ?
C12 C11 C16 C15 1.8(6) . . . . ?
C12 C13 C14 C15 -0.3(6) . . . . ?
C13 C14 C15 C16 1.7(7) . . . . ?
C14 C15 C16 C11 -2.5(7) . . . . ?
C16 C11 C12 C13 -0.5(5) . . . . ?
C4A S1A C1A P1 -165(4) . . . . ?
C4A S1A C1A C2A 0(3) . . . . ?
C4A C3A C2A C1A 1(2) . . . . ?
S1A C4A C3A C2A -1(3) . . . . ?
S1A C1A C2A C3A -0.4(19) . . . . ?
C1A P1 C5 C6 48.7(14) . . . . ?
C1A P1 C5 C10 -130.8(14) . . . . ?
C1A P1 C11 C12 -97.0(16) . . . . ?
C1A P1 C11 C16 85.2(16) . . . . ?
C3A C4A S1A C1A 1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CDCl3'
####################################################################### 
# 
# 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_sb616ha
_database_code_depnum_ccdc_archive 'CCDC 1846830'
loop_
_audit_author_name
_audit_author_address
'Shannon Biros'
;Grand Valley State University
United States of America
;
_audit_update_record             
;
2018-06-01 deposited with the CCDC.	2022-05-27 downloaded from the CCDC.
;
_audit_creation_date             2018-06-01
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C48 H39 La N3 O12 P3 S3'
_chemical_formula_sum            'C48 H39 La N3 O12 P3 S3'
_chemical_formula_weight         1177.80
_chemical_melting_point          ?
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'
La La -0.2871 2.4523 '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'
P P 0.1023 0.0942 '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'

_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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   19.720(5)
_cell_length_b                   19.720(5)
_cell_length_c                   11.549(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3890(2)
_cell_formula_units_Z            3.00006
_cell_measurement_reflns_used    8944
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.344
_cell_measurement_theta_min      2.966
_shelx_estimated_absorpt_T_max   0.846
_shelx_estimated_absorpt_T_min   0.766
_exptl_absorpt_coefficient_mu    1.099
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0959 before and 0.0833 after correction.
The Ratio of minimum to maximum transmission is 0.7355.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1782
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.247
_exptl_crystal_size_min          0.157
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9924
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.344
_diffrn_reflns_theta_min         2.065
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1584
_reflns_number_total             1595
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    ?
_refine_diff_density_max         1.263
_refine_diff_density_min         -1.106
_refine_diff_density_rms         0.205
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         1595
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0906
_refine_ls_restrained_S_all      1.153
_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)+(0.1827P)²+100.8702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2957
_refine_ls_wR_factor_ref         0.2962
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{S2, C2}
{S1, C17}
3. Uiso/Uaniso restraints and constraints
Uanis(S2) = Uanis(C2)
Uanis(S1) = Uanis(C17)
4. Rigid body (RIGU) restrains
 O2, O3, O4, N1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P1, O1, C1, C5, C11, S1, C2, C6, C10, C12, C16, C4, H1, H2, C3, H6, C7, C9,
 H10, H12, C13, C15, H16, H4, H3, H7, C8, H9, H13, C14, H15, H8, H14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O2(0.5) O3(0.5) O4(0.5) N1(0.5) S1(0.42) P1(0.5) O1(0.5) C1(0.5)
 C2(0.42) H2(0.42) C3(0.5) H3(0.5) C4(0.5) H4(0.5) C5(0.5) C6(0.5) H6(0.5)
 C7(0.5) H7(0.5) C8(0.5) H8(0.5) C9(0.5) H9(0.5) C10(0.5) H10(0.5) C11(0.5)
 C12(0.5) H12(0.5) C13(0.5) H13(0.5) C14(0.5) H14(0.5) C15(0.5) H15(0.5)
 C16(0.5) H16(0.5) C17(0.08) H1(0.42) S2(0.08)
6.a Riding coordinates:
 C17(H1)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16)
6.c Fitted hexagon refined as free rotating group:
 C5(C6,C7,C8,C9,C10), C11(C12,C13,C14,C15,C16)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
La1 La 0.6667 0.3333 0.3333 0.0334(6) Uani 1 6 d S T P . .
O2 O 0.5721(13) 0.2576(16) 0.509(2) 0.094(8) Uani 0.5 1 d . U . A -2
O3 O 0.5303(11) 0.3141(12) 0.3930(19) 0.065(5) Uani 0.5 1 d . U . A -2
O4 O 0.4548(14) 0.2382(16) 0.531(2) 0.080(6) Uani 0.5 1 d . U . A -2
N1 N 0.5138(15) 0.2651(15) 0.477(2) 0.059(5) Uani 0.5 1 d . U . A -2
S1 S 0.5443(5) 0.2533(5) 0.7501(6) 0.0592(17) Uani 0.42 1 d . U . A -1
P1 P 0.4891(4) 0.2962(4) 0.5318(5) 0.0487(14) Uani 0.5 1 d . U . A -1
O1 O 0.5569(11) 0.3086(12) 0.4604(16) 0.052(4) Uani 0.5 1 d . U . A -1
C1 C 0.5103(13) 0.3065(14) 0.6834(19) 0.046(4) Uani 0.5 1 d . U . A -1
C2 C 0.4979(12) 0.3618(12) 0.7611(15) 0.062(4) Uani 0.42 1 d . U . A -1
H2 H 0.4795 0.3966 0.7414 0.075 Uiso 0.42 1 calc R U . A -1
C3 C 0.5222(17) 0.3469(17) 0.877(2) 0.061(5) Uani 0.5 1 d . U . A -1
H3 H 0.5200 0.3732 0.9443 0.073 Uiso 0.5 1 calc R U . A -1
C4 C 0.5474(18) 0.2948(17) 0.881(2) 0.064(6) Uani 0.5 1 d . U . A -1
H4 H 0.5651 0.2824 0.9501 0.076 Uiso 0.5 1 calc R U . A -1
C5 C 0.4079(9) 0.1999(9) 0.5093(14) 0.059(5) Uani 0.5 1 d . U . A -1
C6 C 0.3993(9) 0.1678(11) 0.3994(13) 0.070(6) Uani 0.5 1 d G U . A -1
H6 H 0.4334 0.1982 0.3386 0.084 Uiso 0.5 1 calc R U . A -1
C7 C 0.3407(10) 0.0911(12) 0.3785(14) 0.083(7) Uani 0.5 1 d G U . A -1
H7 H 0.3348 0.0691 0.3035 0.100 Uiso 0.5 1 calc R U . A -1
C8 C 0.2908(10) 0.0465(9) 0.4675(18) 0.091(8) Uani 0.5 1 d G U . A -1
H8 H 0.2508 -0.0059 0.4532 0.109 Uiso 0.5 1 calc R U . A -1
C9 C 0.2995(10) 0.0786(10) 0.5774(15) 0.069(6) Uani 0.5 1 d G U . A -1
H9 H 0.2654 0.0481 0.6382 0.083 Uiso 0.5 1 calc R U . A -1
C10 C 0.3580(10) 0.1553(10) 0.5983(12) 0.056(5) Uani 0.5 1 d G U . A -1
H10 H 0.3639 0.1772 0.6733 0.068 Uiso 0.5 1 calc R U . A -1
C11 C 0.4574(13) 0.3650(12) 0.4975(17) 0.071(5) Uani 0.5 1 d . U . A -1
C12 C 0.5110(12) 0.4376(14) 0.452(2) 0.091(8) Uani 0.5 1 d G U . A -1
H12 H 0.5627 0.4490 0.4338 0.109 Uiso 0.5 1 calc R U . A -1
C13 C 0.4891(15) 0.4936(12) 0.433(2) 0.119(13) Uani 0.5 1 d G U . A -1
H13 H 0.5257 0.5432 0.4016 0.142 Uiso 0.5 1 calc R U . A -1
C14 C 0.4135(17) 0.4769(15) 0.459(2) 0.103(9) Uani 0.5 1 d G U . A -1
H14 H 0.3985 0.5152 0.4463 0.124 Uiso 0.5 1 calc R U . A -1
C15 C 0.3599(13) 0.4043(16) 0.505(2) 0.101(9) Uani 0.5 1 d G U . A -1
H15 H 0.3083 0.3930 0.5231 0.122 Uiso 0.5 1 calc R U . A -1
C16 C 0.3819(12) 0.3484(13) 0.5241(19) 0.083(7) Uani 0.5 1 d G U . A -1
H16 H 0.3452 0.2987 0.5553 0.100 Uiso 0.5 1 calc R U . A -1
C17 C 0.5443(5) 0.2533(5) 0.7501(6) 0.0592(17) Uani 0.08 1 d . . . B -2
H1 H 0.5568 0.2148 0.7232 0.071 Uiso 0.42 1 d R U . B -1
S2 S 0.4979(12) 0.3618(12) 0.7611(15) 0.062(4) Uani 0.08 1 d . . . C -2


_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
La1 O2 2.66(2) . ?
La1 O3 2.614(18) . ?
La1 O1 2.455(18) . ?
O2 N1 1.29(3) . ?
O3 N1 1.29(3) . ?
O4 N1 1.19(3) . ?
S1 C1 1.69(2) . ?
S1 C4 1.71(3) . ?
S1 H1 0.9601 . ?
P1 O1 1.482(19) . ?
P1 C1 1.79(2) . ?
P1 C5 1.788(15) . ?
P1 C11 1.799(15) . ?
C1 C2 1.52(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.50(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.35(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C5 C10 1.3900 . ?
C6 H6 0.9500 . ?
C6 C7 1.3900 . ?
C7 H7 0.9500 . ?
C7 C8 1.3900 . ?
C8 H8 0.9500 . ?
C8 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C10 1.3900 . ?
C10 H10 0.9500 . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C16 1.3900 . ?
C16 H16 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 La1 O2 48.3(6) . . ?
N1 O2 La1 97.2(15) . . ?
N1 O3 La1 99.3(15) . . ?
O3 N1 O2 114(2) . . ?
O4 N1 O2 122(2) . . ?
O4 N1 O3 124(2) . . ?
C1 S1 C4 92.1(13) . . ?
C1 S1 H1 133.1 . . ?
C4 S1 H1 134.7 . . ?
O1 P1 C1 112.7(11) . . ?
O1 P1 C5 110.5(10) . . ?
O1 P1 C11 112.1(11) . . ?
C1 P1 C5 107.3(10) . . ?
C1 P1 C11 106.2(10) . . ?
C5 P1 C11 107.7(10) . . ?
P1 O1 La1 176.5(13) . . ?
S1 C1 P1 121.3(13) . . ?
C2 C1 S1 115.5(15) . . ?
C2 C1 P1 123.2(16) . . ?
C1 C2 H2 129.1 . . ?
C3 C2 C1 101.8(18) . . ?
C3 C2 H2 129.1 . . ?
C2 C3 H3 121.3 . . ?
C4 C3 C2 117(2) . . ?
C4 C3 H3 121.3 . . ?
S1 C4 H4 123.4 . . ?
C3 C4 S1 113(2) . . ?
C3 C4 H4 123.4 . . ?
C6 C5 P1 117.2(9) . . ?
C6 C5 C10 120.0 . . ?
C10 C5 P1 122.6(10) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C5 C10 H10 120.0 . . ?
C9 C10 C5 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 P1 119.2(12) . . ?
C12 C11 C16 120.0 . . ?
C16 C11 P1 120.6(12) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
La1 O2 N1 O3 -12(3) . . . . ?
La1 O2 N1 O4 179(3) . . . . ?
La1 O3 N1 O2 12(3) . . . . ?
La1 O3 N1 O4 -179(3) . . . . ?
S1 C1 C2 C3 0(2) . . . . ?
P1 C1 C2 C3 178.7(18) . . . . ?
P1 C5 C6 C7 175.4(14) . . . . ?
P1 C5 C10 C9 -175.1(15) . . . . ?
P1 C11 C12 C13 -175.4(15) . . . . ?
P1 C11 C16 C15 175.3(16) . . . . ?
O1 P1 C1 S1 -55.4(18) . . . . ?
O1 P1 C1 C2 125.8(18) . . . . ?
O1 P1 C5 C6 -33.2(14) . . . . ?
O1 P1 C5 C10 142.0(12) . . . . ?
O1 P1 C11 C12 -26.4(16) . . . . ?
O1 P1 C11 C16 158.3(13) . . . . ?
C1 S1 C4 C3 1(2) . . . . ?
C1 P1 C5 C6 -156.4(11) . . . . ?
C1 P1 C5 C10 18.8(14) . . . . ?
C1 P1 C11 C12 97.1(14) . . . . ?
C1 P1 C11 C16 -78.2(15) . . . . ?
C1 C2 C3 C4 1(3) . . . . ?
C2 C3 C4 S1 -1(3) . . . . ?
C4 S1 C1 P1 -179.4(16) . . . . ?
C4 S1 C1 C2 -0.5(19) . . . . ?
C5 P1 C1 S1 66.5(16) . . . . ?
C5 P1 C1 C2 -112.3(18) . . . . ?
C5 P1 C11 C12 -148.2(12) . . . . ?
C5 P1 C11 C16 36.5(15) . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C5 C10 C9 0.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C5 0.0 . . . . ?
C10 C5 C6 C7 0.0 . . . . ?
C11 P1 C1 S1 -178.5(14) . . . . ?
C11 P1 C1 C2 3(2) . . . . ?
C11 P1 C5 C6 89.6(12) . . . . ?
C11 P1 C5 C10 -95.2(13) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C16 C11 C12 C13 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sb816c
_database_code_depnum_ccdc_archive 'CCDC 1922657'
loop_
_audit_author_name
_audit_author_address
'Shannon Biros'
;Grand Valley State University
United States of America
;
_audit_update_record             
;
2019-06-12 deposited with the CCDC.	2022-05-27 downloaded from the CCDC.
;
_audit_creation_date             2019-06-12
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3

# start Validation Reply Form
_vrf_PLAT084_sb816c              
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.29 Report
RESPONSE: This data exhibits entire molecule disorder (except for the metal). 
We chose not to model the disorder because the structure already has a poor 
data/parameter ratio of 8.98, and we suspect the minor component represents
less than 15% of the occupancy of the complex.
;
_vrf_PLAT088_sb816c              
;
PROBLEM: Poor Data / Parameter Ratio ....................       8.98 Note  
RESPONSE: This data exhibits entire molecule disorder (except for the metal). 
;
_vrf_PLAT934_sb816c              
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....          2 Check 
RESPONSE: This is a relatively small number of outliers, so we are not 
concerned.
;
_vrf_PLAT973_sb816c              
;
PROBLEM: Check Calcd Positive Resid. Density on       Pr1       1.55 eA-3  
RESPONSE: This residual density is located near the metal.
;
# end Validation Reply Form

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C48 H39 N3 O12 P3 Pr1 S3)'
_chemical_formula_sum            'C48 H39 N3 O12 P3 Pr S3'
_chemical_formula_weight         1179.80
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 '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'

_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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   19.836(11)
_cell_length_b                   19.836(11)
_cell_length_c                   11.610(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3956(5)
_cell_formula_units_Z            3.00006
_cell_measurement_reflns_used    6072
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.337
_cell_measurement_theta_min      2.950
_shelx_estimated_absorpt_T_max   0.826
_shelx_estimated_absorpt_T_min   0.771
_exptl_absorpt_coefficient_mu    1.194
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.1199 before and 0.0974 after correction.
The Ratio of minimum to maximum transmission is 0.7677.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1788
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.166
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7002
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.429
_diffrn_reflns_theta_min         2.053
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1705
_reflns_number_total             1778
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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)'
_refine_diff_density_max         1.091
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.212
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         1778
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0947
_refine_ls_restrained_S_all      1.129
_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)+(0.1909P)²+82.7995P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2897
_refine_ls_wR_factor_ref         0.2915
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C5, C10, C9, C8, C7, C6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C11, C12, C13, C14, C15, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C5 \\sim C10 \\sim C9 \\sim C8 \\sim C7 \\sim C6: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
4. Others
 Fixed Sof: S1(0.5) P1(0.5) O1(0.5) O2(0.5) O3(0.5) O4(0.5) N1(0.5) C1(0.5)
 C2(0.5) H2(0.5) C3(0.5) H3(0.5) C4(0.5) H4(0.5) C5(0.5) C10(0.5) H10(0.5)
 C9(0.5) H9(0.5) C8(0.5) H8(0.5) C7(0.5) H7(0.5) C6(0.5) H6(0.5) C11(0.5)
 C12(0.5) H12(0.5) C13(0.5) H13(0.5) C14(0.5) H14(0.5) C15(0.5) H15(0.5)
 C16(0.5) H16(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C10(H10), C9(H9), C8(H8), C7(H7), C6(H6), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16)
5.b Fitted hexagon refined as free rotating group:
 C5(C10,C9,C8,C7,C6)
;
_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
Pr1 Pr 0.666667 0.333333 0.833333 0.0308(5) Uani 1 6 d S T P . .
S1 S 0.5868(4) 0.3758(4) 0.4156(6) 0.0622(16) Uani 0.5 1 d . . . A -1
P1 P 0.6312(4) 0.4738(3) 0.6359(5) 0.0422(12) Uani 0.5 1 d . . . A -1
O1 O 0.6463(11) 0.4195(11) 0.7093(18) 0.049(4) Uani 0.5 1 d . . . A -1
O2 O 0.6479(12) 0.4500(11) 0.7794(16) 0.062(5) Uani 0.5 1 d . . . A -2
O3 O 0.5899(15) 0.3501(12) 0.663(3) 0.094(9) Uani 0.5 1 d . . . A -2
O4 O 0.5767(15) 0.4506(12) 0.636(2) 0.072(6) Uani 0.5 1 d . . . A -2
N1 N 0.6025(16) 0.4168(10) 0.6927(16) 0.050(5) Uani 0.5 1 d . . . A -2
C1 C 0.6401(12) 0.4623(12) 0.4843(17) 0.039(4) Uani 0.5 1 d . . . A -1
C2 C 0.6963(12) 0.5313(12) 0.4057(14) 0.036(4) Uani 0.5 1 d . . . A -1
H2 H 0.730073 0.584275 0.425551 0.043 Uiso 0.5 1 calc R . . A -1
C3 C 0.6829(17) 0.4917(16) 0.288(2) 0.060(6) Uani 0.5 1 d . . . A -1
H3 H 0.711334 0.518117 0.221446 0.072 Uiso 0.5 1 calc R . . A -1
C4 C 0.6257(17) 0.4136(18) 0.288(2) 0.065(7) Uani 0.5 1 d . . . A -1
H4 H 0.609632 0.383658 0.219487 0.078 Uiso 0.5 1 calc R . . A -1
C5 C 0.7039(11) 0.5751(7) 0.6711(17) 0.069(6) Uani 0.5 1 d . U . A -1
C10 C 0.7765(13) 0.5937(10) 0.714(2) 0.104(10) Uani 0.5 1 d G U . A -1
H10 H 0.787884 0.553558 0.730995 0.125 Uiso 0.5 1 calc R . . A -1
C9 C 0.8325(12) 0.6711(12) 0.733(2) 0.113(11) Uani 0.5 1 d G U . A -1
H9 H 0.882179 0.683801 0.762625 0.135 Uiso 0.5 1 calc R . . A -1
C8 C 0.8159(15) 0.7298(8) 0.709(2) 0.118(11) Uani 0.5 1 d G U . A -1
H8 H 0.854202 0.782725 0.721480 0.142 Uiso 0.5 1 calc R . . A -1
C7 C 0.7433(16) 0.7112(9) 0.665(2) 0.098(9) Uani 0.5 1 d G U . A -1
H7 H 0.731930 0.751407 0.648706 0.118 Uiso 0.5 1 calc R . . A -1
C6 C 0.6873(12) 0.6339(10) 0.6466(19) 0.084(7) Uani 0.5 1 d G U . A -1
H6 H 0.637634 0.621163 0.617077 0.100 Uiso 0.5 1 calc R . . A -1
C11 C 0.5354(17) 0.4554(14) 0.656(2) 0.049(4) Uani 0.5 1 d . U . A -1
C12 C 0.503(2) 0.4353(16) 0.765(2) 0.066(5) Uani 0.5 1 d . U . A -1
H12 H 0.534242 0.433644 0.826713 0.079 Uiso 0.5 1 calc R . . A -1
C13 C 0.424(2) 0.4168(19) 0.789(3) 0.082(7) Uani 0.5 1 d . U . A -1
H13 H 0.402449 0.401358 0.863712 0.099 Uiso 0.5 1 calc R . . A -1
C14 C 0.379(2) 0.4228(19) 0.692(3) 0.080(7) Uani 0.5 1 d . U . A -1
H14 H 0.326779 0.411121 0.704791 0.096 Uiso 0.5 1 calc R . . A -1
C15 C 0.4104(15) 0.4447(15) 0.586(3) 0.060(5) Uani 0.5 1 d . U . A -1
H15 H 0.380273 0.445957 0.523190 0.072 Uiso 0.5 1 calc R . . A -1
C16 C 0.4898(14) 0.4660(14) 0.570(2) 0.051(4) Uani 0.5 1 d . U . A -1
H16 H 0.513840 0.488254 0.498258 0.062 Uiso 0.5 1 calc R . . A -1


_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
Pr1 O1 2.418(18) . ?
Pr1 O2 2.597(19) . ?
Pr1 O3 2.61(2) . ?
S1 C1 1.70(2) . ?
S1 C4 1.66(3) . ?
P1 O1 1.517(18) . ?
P1 C1 1.80(2) . ?
P1 C5 1.839(14) . ?
P1 C11 1.76(3) . ?
O2 N1 1.29(2) . ?
O3 N1 1.26(3) . ?
O4 N1 1.22(3) . ?
C1 C2 1.56(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.53(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.39(4) . ?
C4 H4 0.9500 . ?
C5 C10 1.3900 . ?
C5 C6 1.3900 . ?
C10 H10 0.9500 . ?
C10 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C8 1.3900 . ?
C8 H8 0.9500 . ?
C8 C7 1.3900 . ?
C7 H7 0.9500 . ?
C7 C6 1.3900 . ?
C6 H6 0.9500 . ?
C11 C12 1.38(4) . ?
C11 C16 1.43(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.45(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.49(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.35(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.42(3) . ?
C16 H16 0.9500 . ?

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 Pr1 O3 49.6(5) . . ?
C4 S1 C1 92.8(12) . . ?
O1 P1 C1 113.2(10) . . ?
O1 P1 C5 109.0(11) . . ?
O1 P1 C11 110.7(11) . . ?
C1 P1 C5 106.5(10) . . ?
C11 P1 C1 105.6(11) . . ?
C11 P1 C5 111.8(11) . . ?
P1 O1 Pr1 177.3(12) . . ?
N1 O2 Pr1 96.2(14) . . ?
N1 O3 Pr1 96.2(14) . . ?
O3 N1 O2 118(2) . . ?
O4 N1 O2 121(2) . . ?
O4 N1 O3 121(2) . . ?
S1 C1 P1 122.5(12) . . ?
C2 C1 S1 115.1(13) . . ?
C2 C1 P1 122.4(14) . . ?
C1 C2 H2 129.0 . . ?
C3 C2 C1 101.9(17) . . ?
C3 C2 H2 129.0 . . ?
C2 C3 H3 122.9 . . ?
C4 C3 C2 114(2) . . ?
C4 C3 H3 122.9 . . ?
S1 C4 H4 122.0 . . ?
C3 C4 S1 116(2) . . ?
C3 C4 H4 122.0 . . ?
C10 C5 P1 120.8(11) . . ?
C10 C5 C6 120.0 . . ?
C6 C5 P1 119.1(11) . . ?
C5 C10 H10 120.0 . . ?
C9 C10 C5 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C7 H7 120.0 . . ?
C8 C7 C6 120.0 . . ?
C6 C7 H7 120.0 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C12 C11 P1 118(2) . . ?
C12 C11 C16 117(3) . . ?
C16 C11 P1 124.7(19) . . ?
C11 C12 H12 119.0 . . ?
C11 C12 C13 122(3) . . ?
C13 C12 H12 119.0 . . ?
C12 C13 H13 121.2 . . ?
C12 C13 C14 118(3) . . ?
C14 C13 H13 121.2 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121(3) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 120.7 . . ?
C14 C15 C16 119(3) . . ?
C16 C15 H15 120.7 . . ?
C11 C16 H16 118.3 . . ?
C15 C16 C11 123(3) . . ?
C15 C16 H16 118.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pr1 O2 N1 O3 -5(3) . . . . ?
Pr1 O2 N1 O4 -180(3) . . . . ?
Pr1 O3 N1 O2 5(3) . . . . ?
Pr1 O3 N1 O4 180(3) . . . . ?
S1 C1 C2 C3 -2(2) . . . . ?
P1 C1 C2 C3 179.3(16) . . . . ?
P1 C5 C10 C9 175.7(16) . . . . ?
P1 C5 C6 C7 -175.8(16) . . . . ?
P1 C11 C12 C13 -178(2) . . . . ?
P1 C11 C16 C15 175(2) . . . . ?
O1 P1 C1 S1 57.0(17) . . . . ?
O1 P1 C1 C2 -124.0(16) . . . . ?
O1 P1 C5 C10 26.3(15) . . . . ?
O1 P1 C5 C6 -158.0(12) . . . . ?
O1 P1 C11 C12 37(2) . . . . ?
O1 P1 C11 C16 -149(2) . . . . ?
C1 S1 C4 C3 3(3) . . . . ?
C1 P1 C5 C10 -96.2(14) . . . . ?
C1 P1 C5 C6 79.6(14) . . . . ?
C1 P1 C11 C12 159(2) . . . . ?
C1 P1 C11 C16 -26(2) . . . . ?
C1 C2 C3 C4 4(3) . . . . ?
C2 C3 C4 S1 -4(3) . . . . ?
C4 S1 C1 P1 178.6(15) . . . . ?
C4 S1 C1 C2 -0.4(18) . . . . ?
C5 P1 C1 S1 176.8(13) . . . . ?
C5 P1 C1 C2 -4.2(18) . . . . ?
C5 P1 C11 C12 -85(2) . . . . ?
C5 P1 C11 C16 89(2) . . . . ?
C5 C10 C9 C8 0.0 . . . . ?
C10 C5 C6 C7 0.0 . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C9 C8 C7 C6 0.0 . . . . ?
C8 C7 C6 C5 0.0 . . . . ?
C6 C5 C10 C9 0.0 . . . . ?
C11 P1 C1 S1 -64.2(15) . . . . ?
C11 P1 C1 C2 114.8(17) . . . . ?
C11 P1 C5 C10 149.0(13) . . . . ?
C11 P1 C5 C6 -35.3(16) . . . . ?
C11 C12 C13 C14 -2(4) . . . . ?
C12 C11 C16 C15 -11(4) . . . . ?
C12 C13 C14 C15 0(5) . . . . ?
C13 C14 C15 C16 -3(4) . . . . ?
C14 C15 C16 C11 9(4) . . . . ?
C16 C11 C12 C13 7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


####################################################################### 
# 
# 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_sb121d
_database_code_depnum_ccdc_archive 'CCDC 2173564'
loop_
_audit_author_name
_audit_author_address
'Richard Staples'
;Michigan State University
United States of America
;
_audit_update_record             
;
2022-05-18 deposited with the CCDC.	2022-05-27 downloaded from the CCDC.
;
_audit_creation_date             2021-03-02
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
biross@gvsu.edu
staples@chemistry.msu.edu

# start Validation Reply Form
_vrf_PLAT201_sb121d              
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         48 Report
RESPONSE: The crystal structure was very disordered so the carbon atoms 
Were left isotropic.
;
_vrf_PLAT332_sb121d              
;
PROBLEM: Large Phenyl C-C Range     C13B      -C18B     .       0.30 Ang.  
RESPONSE: The crystal structure was very disordered.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H39 N3 O12 P3 S3 Tb, C6 H6'
_chemical_formula_sum            'C54 H45 N3 O12 P3 S3 Tb'
_chemical_formula_weight         1275.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H30N3O12S3P3Tb
_chemical_oxdiff_usercomment     'Hanna 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'
P P 0.2955 0.4335 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.75550(10)
_cell_length_b                   17.56580(10)
_cell_length_c                   30.25370(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11030.10(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    51200
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.3400
_cell_measurement_theta_min      3.5980
_shelx_estimated_absorpt_T_max   0.549
_shelx_estimated_absorpt_T_min   0.233
_exptl_absorpt_coefficient_mu    8.725
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.469
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             5152
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-12 2 9 0.0413
-11 5 7 0.0394
12 -1 -9 0.0468
-12 -2 -9 0.0305
-7 -1 17 0.0423
5 1 18 0.0516
11 2 10 0.0609
-2 -1 -19 0.0246
-11 -5 9 0.0497
-9 6 11 0.0349
6 -1 18 0.0533
10 -5 -9 0.0478
8 8 -8 0.1003

_exptl_crystal_recrystallization_method 
'vapor diffusion of benzene into acetonitrile'
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.078
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
-11.7078 1.6562 9.2929 0.0383 0.2808 0.9590
-11.0126 5.1777 6.9672 0.0774 0.5789 0.8117
11.7052 -1.2905 -9.4699 -0.0341 -0.2490 -0.9679
-11.6843 -2.1090 -9.0810 -0.8399 0.2011 0.5040
-6.8655 -0.6596 16.8570 0.4425 -0.1074 0.8903
5.3374 1.3221 17.8850 0.9631 -0.2315 0.1375
11.2245 2.0662 10.2646 0.8719 -0.2089 -0.4429
-2.2037 -0.8574 -19.3146 -0.9008 0.2169 -0.3762
-10.6900 -4.7472 8.7198 -0.1537 -0.2531 0.9551
-8.6279 6.1699 10.7051 0.3446 0.5602 0.7533
5.9695 -0.9817 17.5222 0.8966 -0.4276 0.1154
10.3983 -4.9090 -9.1925 -0.1818 -0.5161 -0.8370
8.0529 7.9110 -7.8877 0.1986 0.5578 -0.8059

_exptl_special_details           
;
Data was collected using a Rigaku Synergy S Diffractometer diffractometer equipped 
with an Oxford 800 low-temperature apparatus operating at  100 K.  A suitable 
crystal was chosen and mounted on a nylon loop using Paratone oil.  Data  were 
measured based on the Pre-Experiment plugin of CrysAlisPro software.  Cell 
parameters were retrieved using CrysAlisPro software and data reduction was 
performed using the intergration software inside the CrysAlisPro which 
corrects for Lp. Scaling and absorption corrections were applied using SADABS6 
multi-scan technique, supplied by George Sheldrick.  The structure was solved 
by the direct method using the SHELXT program and refined by least squares 
method on F2, SHELXL, incorporated in OLEX2. 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            88674
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.659
_diffrn_reflns_theta_min         3.606
_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 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  48.00   0.50    1.98    --   47.45 -44.00-108.00  144
  2  ω     42.00  93.00   0.50    7.94    --  107.75-118.00  25.00  102
  3  ω     36.00  69.00   0.50    7.94    --  107.75 -61.00 -60.00   66
  4  ω     43.00  69.00   0.50    7.94    --  107.75 -61.00   0.00   52
  5  ω     41.00  71.00   0.50    7.94    --  107.75 -77.00 -60.00   60
  6  ω     75.00 101.00   0.50    7.94    --  107.75 -94.00-120.00   52
  7  ω     53.00 126.00   0.50    7.94    --  107.75-157.00-128.00  146
  8  ω     37.00 104.00   0.50    7.94    --  107.75 -94.00 -60.00  134
  9  ω     35.00  66.00   0.50    7.94    --  107.75 -94.00-120.00   62
 10  ω     35.00 101.00   0.50    7.94    --  107.75 -94.00-150.00  132
 11  ω     36.00  70.00   0.50    7.94    --  107.75 -61.00-150.00   68
 12  ω     95.00 175.00   0.50    7.94    --  107.75  30.00 -60.00  160
 13  ω    153.00 178.00   0.50    7.94    --  107.75  77.00 -90.00   50
 14  ω    151.00 177.00   0.50    7.94    --  107.75 125.00 -60.00   52
 15  ω    127.00 152.00   0.50    7.94    --  107.75  61.00 -30.00   50
 16  ω    126.00 151.00   0.50    7.94    --  107.75  77.00 -30.00   50
 17  ω    109.00 134.00   0.50    7.94    --  107.75 125.00 -60.00   50
 18  ω    111.00 149.00   0.50    7.94    --  107.75  78.00-133.00   76
 19  ω     42.00  70.00   0.50    7.94    --  107.75 -61.00  90.00   56
 20  ω     44.00  69.00   0.50    7.94    --  107.75 -61.00 150.00   50
 21  ω     36.00  61.00   0.50    7.94    --  107.75 -61.00 120.00   50
 22  ω     37.00  67.00   0.50    7.94    --  107.75 -61.00  30.00   60
 23  ω     96.00 122.00   0.50    7.94    --  107.75  30.00  90.00   52
 24  ω    144.00 172.00   0.50    7.94    --  107.75  30.00  90.00   56
 25  ω    -43.00 -17.00   0.50    7.94    --  -86.25  44.00  42.00   52
 26  ω    -70.00  -6.00   0.50    1.98    --  -47.45  77.00 -60.00  128
 27  ω    -82.00 -32.00   0.50    1.98    --  -47.45 125.00-180.00  100
 28  ω    -94.00 -67.00   0.50    7.94    --  -86.25  78.00-133.00   54
 29  ω   -131.00 -82.00   0.50    7.94    --  -86.25 -44.00-108.00   98
 30  ω    -83.00 -53.00   0.50    1.98    --  -47.45-157.00-128.00   60
;
_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      0.0340301000
_diffrn_orient_matrix_UB_12      0.0316892000
_diffrn_orient_matrix_UB_13      0.0413494000
_diffrn_orient_matrix_UB_21      -0.0222790000
_diffrn_orient_matrix_UB_22      0.0809399000
_diffrn_orient_matrix_UB_23      -0.0122791000
_diffrn_orient_matrix_UB_31      -0.0620725000
_diffrn_orient_matrix_UB_32      -0.0116861000
_diffrn_orient_matrix_UB_33      0.0270778000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           1
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10855
_reflns_number_total             11654
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.730
_refine_diff_density_min         -2.214
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         11654
_refine_ls_number_restraints     65
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0608
_refine_ls_restrained_S_all      1.082
_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)+(0.0812P)²+41.6991P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1612
_refine_ls_wR_factor_ref         0.1640
_refine_special_details          
;
The structure was refined by Least Squares using version 2018/2 
of XL (Sheldrick, 2008) incorporated in Olex2 (Dolomanov et al., 2009). 
All non-hydrogen atoms were refined anisotropically. 
Hydrogen atom positions were calculated geometrically and refined using the 
riding model, except for the hydrogen atom on the non-carbon atom(s) which were found 
by difference Fourier methods and refined isotropically when data permits.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C2 \\sim C3 \\sim C4 \\sim C7E \\sim C10E \\sim C11E \\sim C12E: within 2A with
sigma of 0.0002 and sigma for terminal atoms of 0.004 within 2A
Uanis(S2) = Uanis(S2A)
Uiso(C10A) = Uiso(C9A)
Uiso(C9A) = Uiso(C11)
Uiso(C6A) = Uiso(C22)
Uanis(S1) = Uanis(S2E)
Uiso(C7E) = Uiso(C7B) = Uiso(C10E) = Uiso(C12B) = Uiso(C11E) = Uiso(C11B) =
Uiso(C12E) = Uiso(C10B)
Uiso(C14) = Uiso(C4)
Uiso(C2) = Uiso(C48)
Uiso(C43) = Uiso(C3)
Uiso(C9B) = Uiso(C1B)
Uiso(C28) = Uiso(C14)
Uiso(C7) = Uiso(C3D) = Uiso(C4D) = Uiso(C8) = Uiso(C5D) = Uiso(C6) = Uiso(C2D)
= Uiso(C6D) = Uiso(C1D) = Uiso(C5)
Uiso(C10) = Uiso(C10A)
3. Same fragment restrains
{S2, C5, C6, C7, C8} sigma for 1-2: 0.02, 1-3: 0.04
as in
{S2E, C7E, C10E, C11E, C12E}
{S2, C5, C6, C7, C8} sigma for 1-2: 0.02, 1-3: 0.04
as in
{S3, C9, C10, C11, C12}
{S2, C5, C6, C7, C8} sigma for 1-2: 0.02, 1-3: 0.04
as in
{S3A, C9A, C10A, C11A, C12A}
4. Others
 Sof(S2A)=Sof(C1D)=Sof(C2D)=Sof(H2D)=Sof(C3D)=Sof(H3D)=Sof(C4D)=Sof(H4D)=
 Sof(C5D)=Sof(H5D)=Sof(C6D)=Sof(H6D)=Sof(C5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=
 Sof(H7A)=Sof(C8A)=Sof(H8A)=1-FVAR(1)
 Sof(S2)=Sof(C5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=Sof(C20)=
 Sof(H20)=Sof(C21)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=
 Sof(C25)=Sof(H25)=FVAR(1)
 Sof(S2E)=Sof(C7E)=Sof(C10E)=Sof(H10E)=Sof(C11E)=Sof(H11E)=Sof(C12E)=Sof(H12E)=
 Sof(C48)=Sof(H48)=Sof(C43)=Sof(H43)=Sof(C14)=Sof(H14)=Sof(C13)=Sof(H13)=
 Sof(C28)=Sof(H28)=1-FVAR(2)
 Sof(S1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C7B)=Sof(C8B)=
 Sof(H8B)=Sof(C9B)=Sof(H9B)=Sof(C10B)=Sof(H10B)=Sof(C11B)=Sof(H11B)=Sof(C12B)=
 Sof(H12B)=FVAR(2)
 Sof(S3A)=Sof(C9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=
 1-FVAR(3)
 Sof(S3)=Sof(C9)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=FVAR(3)
 Fixed Sof: C50(0.5) H50(0.5) C51(0.5) H51(0.5) C52(0.5) H52(0.5) C53(0.5)
 H53(0.5) C54(0.5) H54(0.5) C55(0.5) H55(0.5) C60(0.5) H60(0.5) C61(0.5)
 H61(0.5) C62(0.5) H62(0.5) C63(0.5) H63(0.5) C64(0.5) H64(0.5) C65(0.5)
 H65(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C10E(H10E), C11E(H11E), C12E(H12E), C10(H10),
 C11(H11), C12(H12), C10A(H10A), C11A(H11A), C12A(H12A), C2D(H2D), C3D(H3D),
 C4D(H4D), C5D(H5D), C6D(H6D), C2(H2), C2B(H2B), C3(H3), C3B(H3B), C4(H4),
 C4B(H4B), C5B(H5B), C6A(H6A), C6B(H6B), C7A(H7A), C8B(H8B), C9B(H9B),
 C10B(H10B), C11B(H11B), C12B(H12B), C8A(H8A), C14B(H14B), C15B(H15B),
 C16B(H16B), C17B(H17B), C18B(H18B), C20(H20), C22(H22), C23(H23), C24(H24),
 C25(H25), C20B(H20B), C21B(H21B), C22B(H22B), C23B(H23B), C24B(H24B),
 C26B(H26B), C27B(H27B), C28B(H28B), C29B(H29B), C30B(H30B), C48(H48), C43(H43),
  C14(H14), C13(H13), C28(H28), C50(H50), C51(H51), C52(H52), C53(H53),
 C54(H54), C55(H55), C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65)
5.b Fitted hexagon refined as free rotating group:
 C1D(C2D,C3D,C4D,C5D,C6D), C7B(C8B,C9B,C10B,C11B,C12B), C20(C21,C22,C23,C24,
 C25), C48(C43,C14,C13,C28,C1A), C50(C51,C52,C53,C54,C55), C60(C61,C62,C63,C64,
 C65)
;
_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
Tb1 Tb 0.55214(2) 0.77871(2) 0.36816(2) 0.02472(10) Uani 1 1 d . . . . .
S1 S 0.43390(10) 0.58859(12) 0.31451(6) 0.0555(5) Uani 0.824(3) 1 d . . P A 1
S2 S 0.5554(2) 0.8851(2) 0.56709(14) 0.0744(8) Uani 0.554(4) 1 d D . P B 1
C5 C 0.5807(7) 0.8707(6) 0.5132(3) 0.0429(7) Uiso 0.554(4) 1 d D . P B 1
C6 C 0.5896(7) 0.9395(6) 0.4940(3) 0.0429(7) Uiso 0.554(4) 1 d D . P B 1
H6 H 0.602688 0.947318 0.464247 0.051 Uiso 0.554(4) 1 calc R U P B 1
C7 C 0.5759(5) 1.0018(5) 0.5268(3) 0.0429(7) Uiso 0.554(4) 1 d D . P B 1
H7 H 0.578108 1.054256 0.519349 0.051 Uiso 0.554(4) 1 calc R U P B 1
C8 C 0.5603(5) 0.9773(6) 0.5671(3) 0.0429(7) Uiso 0.554(4) 1 d D . P B 1
H8 H 0.553120 1.009054 0.592093 0.051 Uiso 0.554(4) 1 calc R U P B 1
S2A S 0.4531(3) 0.7420(3) 0.51200(18) 0.0744(8) Uani 0.446(4) 1 d . . P B 2
S2E S 0.6689(4) 0.6147(5) 0.2507(3) 0.0555(5) Uani 0.176(3) 1 d D . P A 2
C7E C 0.5859(9) 0.6094(18) 0.2446(13) 0.0578(9) Uiso 0.176(3) 1 d D U P A 2
C10E C 0.5729(12) 0.5475(19) 0.2199(13) 0.0578(9) Uiso 0.176(3) 1 d D U P A 2
H10E H 0.533393 0.538850 0.204862 0.069 Uiso 0.176(3) 1 calc R U P A 2
C11E C 0.6304(14) 0.4930(14) 0.2196(12) 0.0578(9) Uiso 0.176(3) 1 d D U P A 2
H11E H 0.629029 0.441309 0.210463 0.069 Uiso 0.176(3) 1 calc R U P A 2
C12E C 0.6833(11) 0.5296(12) 0.2340(12) 0.0578(9) Uiso 0.176(3) 1 d D U P A 2
H12E H 0.724967 0.507297 0.234391 0.069 Uiso 0.176(3) 1 calc R U P A 2
S3 S 0.85325(13) 0.73897(15) 0.37695(11) 0.0447(8) Uani 0.609(7) 1 d D . P C 1
C9 C 0.7780(4) 0.7238(4) 0.3554(3) 0.0236(18) Uiso 0.609(7) 1 d D . P C 1
C10 C 0.7655(8) 0.6495(8) 0.3559(7) 0.053(3) Uiso 0.609(7) 1 d D . P C 1
H10 H 0.725534 0.627839 0.347178 0.064 Uiso 0.609(7) 1 calc R U P C 1
C11 C 0.8226(6) 0.6036(7) 0.3719(5) 0.053(3) Uiso 0.609(7) 1 d D . P C 1
H11 H 0.824933 0.549662 0.373742 0.064 Uiso 0.609(7) 1 calc R U P C 1
C12 C 0.8706(6) 0.6539(6) 0.3834(4) 0.053(3) Uiso 0.609(7) 1 d D . P C 1
H12 H 0.911180 0.637683 0.394498 0.064 Uiso 0.609(7) 1 calc R U P C 1
S3A S 0.7555(3) 0.6331(3) 0.3516(2) 0.0578(16) Uani 0.391(7) 1 d D . P C 2
C9A C 0.7845(10) 0.7242(8) 0.3614(9) 0.053(3) Uiso 0.391(7) 1 d D . P C 2
C10A C 0.8461(10) 0.7184(10) 0.3752(9) 0.053(3) Uiso 0.391(7) 1 d D . P C 2
H10A H 0.874371 0.760211 0.379934 0.064 Uiso 0.391(7) 1 calc R U P C 2
C11A C 0.8643(6) 0.6327(9) 0.3824(5) 0.037(3) Uiso 0.391(7) 1 d D . P C 2
H11A H 0.903312 0.613250 0.394353 0.045 Uiso 0.391(7) 1 calc R U P C 2
C12A C 0.8131(6) 0.5921(7) 0.3680(5) 0.027(3) Uiso 0.391(7) 1 d D . P C 2
H12A H 0.814097 0.538078 0.368377 0.032 Uiso 0.391(7) 1 calc R U P C 2
P1 P 0.52526(6) 0.68302(7) 0.25859(4) 0.0365(3) Uani 1 1 d . . . . .
P2 P 0.59182(5) 0.77828(6) 0.48797(4) 0.0297(2) Uani 1 1 d . . . . .
P3 P 0.72800(5) 0.79935(7) 0.34065(4) 0.0314(2) Uani 1 1 d . . . . .
O1 O 0.54672(17) 0.71991(19) 0.30065(12) 0.0378(8) Uani 1 1 d . . . . .
O2 O 0.58816(15) 0.78904(17) 0.43890(10) 0.0301(6) Uani 1 1 d . . . . .
O3 O 0.65931(15) 0.78284(18) 0.35246(12) 0.0344(7) Uani 1 1 d . . . . .
O4 O 0.59058(15) 0.64743(18) 0.38480(11) 0.0337(7) Uani 1 1 d . . . . .
O5 O 0.49205(15) 0.67366(19) 0.40158(11) 0.0360(7) Uani 1 1 d . . . . .
O6 O 0.52949(19) 0.5600(2) 0.41373(14) 0.0502(9) Uani 1 1 d . . . . .
O7 O 0.43676(16) 0.7870(2) 0.34323(12) 0.0406(8) Uani 1 1 d . . . . .
O8 O 0.45984(16) 0.8355(2) 0.40614(12) 0.0434(8) Uani 1 1 d . . . . .
O9 O 0.36168(17) 0.8414(3) 0.38172(14) 0.0557(10) Uani 1 1 d . . . . .
O10 O 0.53839(19) 0.8909(2) 0.31995(13) 0.0466(9) Uani 1 1 d . . . . .
O11 O 0.58020(19) 0.9155(2) 0.38287(12) 0.0434(8) Uani 1 1 d . . . . .
O12 O 0.5506(2) 1.0083(2) 0.34151(18) 0.0685(14) Uani 1 1 d . . . . .
N1 N 0.53725(19) 0.6248(2) 0.40059(13) 0.0334(8) Uani 1 1 d . . . . .
N2 N 0.41747(18) 0.8217(3) 0.37727(14) 0.0372(9) Uani 1 1 d . . . . .
N3 N 0.55669(18) 0.9405(2) 0.34768(15) 0.0383(9) Uani 1 1 d . . . . .
C1B C 0.5120(3) 0.7528(4) 0.2161(2) 0.0634(12) Uiso 1 1 d . . . . .
C1D C 0.5802(8) 0.8629(4) 0.5181(3) 0.0429(7) Uiso 0.446(4) 1 d G . P B 2
C2D C 0.5905(7) 0.9283(6) 0.4931(2) 0.0429(7) Uiso 0.446(4) 1 d G . P B 2
H2D H 0.602564 0.924246 0.462939 0.051 Uiso 0.446(4) 1 calc R U P B 2
C3D C 0.5831(5) 0.9996(4) 0.5124(3) 0.0429(7) Uiso 0.446(4) 1 d G . P B 2
H3D H 0.590056 1.044279 0.495368 0.051 Uiso 0.446(4) 1 calc R U P B 2
C4D C 0.5654(4) 1.0055(4) 0.5566(3) 0.0429(7) Uiso 0.446(4) 1 d G . P B 2
H4D H 0.560305 1.054263 0.569746 0.051 Uiso 0.446(4) 1 calc R U P B 2
C5D C 0.5551(4) 0.9402(5) 0.5815(2) 0.0429(7) Uiso 0.446(4) 1 d G . P B 2
H5D H 0.543062 0.944216 0.611696 0.051 Uiso 0.446(4) 1 calc R U P B 2
C6D C 0.5626(6) 0.8689(4) 0.5622(3) 0.0429(7) Uiso 0.446(4) 1 d G . P B 2
H6D H 0.555569 0.824183 0.579268 0.051 Uiso 0.446(4) 1 calc R U P B 2
C2 C 0.4072(4) 0.6154(5) 0.2335(3) 0.0567(10) Uiso 0.824(3) 1 d . U P A 1
H2 H 0.408251 0.634748 0.204228 0.068 Uiso 0.824(3) 1 calc R U P A 1
C2B C 0.5304(3) 0.7425(4) 0.1720(2) 0.0552(14) Uiso 1 1 d . . . . .
H2B H 0.549667 0.696011 0.162881 0.066 Uiso 1 1 calc R U . . .
C3 C 0.3592(4) 0.5654(4) 0.2497(3) 0.0569(10) Uiso 0.824(3) 1 d . U P A 1
H3 H 0.325516 0.545581 0.231792 0.068 Uiso 0.824(3) 1 calc R U P A 1
C3B C 0.5205(4) 0.7997(4) 0.1420(3) 0.0673(17) Uiso 1 1 d . . . . .
H3B H 0.533343 0.792331 0.112210 0.081 Uiso 1 1 calc R U . . .
C4 C 0.3661(4) 0.5487(5) 0.2932(3) 0.0569(10) Uiso 0.824(3) 1 d . U P A 1
H4 H 0.336677 0.518444 0.309644 0.068 Uiso 0.824(3) 1 calc R U P A 1
C4B C 0.4926(3) 0.8672(4) 0.1540(2) 0.0584(15) Uiso 1 1 d . . . . .
H4B H 0.486280 0.906272 0.132739 0.070 Uiso 1 1 calc R U . . .
C5A C 0.5306(6) 0.7166(7) 0.5093(4) 0.019(5) Uiso 0.446(4) 1 d . . P B 2
C5B C 0.4737(3) 0.8777(4) 0.1972(2) 0.0533(13) Uiso 1 1 d . . . . .
H5B H 0.454222 0.924303 0.205757 0.064 Uiso 1 1 calc R U . . .
C6A C 0.5400(4) 0.6180(5) 0.5234(3) 0.0215(11) Uiso 0.446(4) 1 d . . P B 2
H6A H 0.576874 0.586165 0.524988 0.026 Uiso 0.446(4) 1 calc R U P B 2
C6B C 0.4830(3) 0.8210(3) 0.22807(18) 0.0443(11) Uiso 1 1 d . . . . .
H6B H 0.469481 0.828696 0.257734 0.053 Uiso 1 1 calc R U . . .
C7A C 0.4688(7) 0.6027(7) 0.5320(4) 0.045(3) Uiso 0.446(4) 1 d . . P B 2
H7A H 0.455334 0.553887 0.541848 0.054 Uiso 0.446(4) 1 calc R U P B 2
C7B C 0.5826(2) 0.6170(3) 0.2376(2) 0.0578(9) Uiso 0.824(3) 1 d G . P A 1
C8B C 0.6463(3) 0.6409(3) 0.2346(2) 0.091(3) Uiso 0.824(3) 1 d G . P A 1
H8B H 0.657769 0.691156 0.243094 0.110 Uiso 0.824(3) 1 calc R U P A 1
C9B C 0.6933(2) 0.5912(3) 0.2192(2) 0.0634(12) Uiso 0.824(3) 1 d G . P A 1
H9B H 0.736875 0.607458 0.217106 0.076 Uiso 0.824(3) 1 calc R U P A 1
C10B C 0.6766(2) 0.5176(3) 0.20672(19) 0.0578(9) Uiso 0.824(3) 1 d G . P A 1
H10B H 0.708738 0.483601 0.196171 0.069 Uiso 0.824(3) 1 calc R U P A 1
C11B C 0.6129(2) 0.4937(3) 0.2097(2) 0.0578(9) Uiso 0.824(3) 1 d G . P A 1
H11B H 0.601495 0.443442 0.201225 0.069 Uiso 0.824(3) 1 calc R U P A 1
C12B C 0.56593(19) 0.5434(4) 0.2252(2) 0.0578(9) Uiso 0.824(3) 1 d G . P A 1
H12B H 0.522388 0.527140 0.227213 0.069 Uiso 0.824(3) 1 calc R U P A 1
C8A C 0.4277(6) 0.6546(8) 0.5260(4) 0.038(2) Uiso 0.446(4) 1 d . . P B 2
H8A H 0.383083 0.644328 0.529446 0.045 Uiso 0.446(4) 1 calc R U P B 2
C13B C 0.6690(2) 0.7407(3) 0.50183(17) 0.0378(10) Uiso 1 1 d . . . . .
C14B C 0.7040(3) 0.7522(4) 0.5442(2) 0.0539(13) Uiso 1 1 d . . . . .
H14B H 0.684619 0.783783 0.565885 0.065 Uiso 1 1 calc R U . . .
C15B C 0.7547(5) 0.7243(5) 0.5526(3) 0.083(2) Uiso 1 1 d . . . . .
H15B H 0.773064 0.732146 0.581002 0.099 Uiso 1 1 calc R U . . .
C16B C 0.7870(3) 0.6817(4) 0.5225(2) 0.0529(13) Uiso 1 1 d . . . . .
H16B H 0.827937 0.661199 0.530015 0.063 Uiso 1 1 calc R U . . .
C17B C 0.7618(3) 0.6678(3) 0.48198(19) 0.0467(12) Uiso 1 1 d . . . . .
H17B H 0.785306 0.638111 0.461286 0.056 Uiso 1 1 calc R U . . .
C18B C 0.7025(2) 0.6964(3) 0.47065(17) 0.0407(10) Uiso 1 1 d . . . . .
H18B H 0.684509 0.686425 0.442365 0.049 Uiso 1 1 calc R U . . .
C19B C 0.7587(2) 0.8814(3) 0.36835(15) 0.0356(10) Uiso 1 1 d . . . . .
C20 C 0.4708(4) 0.7343(4) 0.5059(4) 0.069(5) Uiso 0.554(4) 1 d G . P B 1
H20 H 0.460074 0.784250 0.496395 0.083 Uiso 0.554(4) 1 calc R U P B 1
C21 C 0.5348(3) 0.7112(4) 0.5069(3) 0.046(8) Uiso 0.554(4) 1 d G . P B 1
C22 C 0.5505(3) 0.6380(4) 0.5207(2) 0.0215(11) Uiso 0.554(4) 1 d G . P B 1
H22 H 0.594228 0.622223 0.521417 0.026 Uiso 0.554(4) 1 calc R U P B 1
C23 C 0.5021(3) 0.5879(3) 0.5335(2) 0.049(2) Uiso 0.554(4) 1 d G . P B 1
H23 H 0.512774 0.537939 0.542977 0.059 Uiso 0.554(4) 1 calc R U P B 1
C24 C 0.4380(3) 0.6110(5) 0.5325(3) 0.049(2) Uiso 0.554(4) 1 d G . P B 1
H24 H 0.404969 0.576811 0.541248 0.059 Uiso 0.554(4) 1 calc R U P B 1
C25 C 0.4224(3) 0.6842(5) 0.5187(3) 0.043(2) Uiso 0.554(4) 1 d G . P B 1
H25 H 0.378618 0.699965 0.517956 0.052 Uiso 0.554(4) 1 calc R U P B 1
C20B C 0.7397(3) 0.8946(3) 0.41248(17) 0.0411(11) Uiso 1 1 d . . . . .
H20B H 0.707858 0.863537 0.425967 0.049 Uiso 1 1 calc R U . . .
C21B C 0.7679(3) 0.9528(3) 0.43564(19) 0.0469(12) Uiso 1 1 d . . . . .
H21B H 0.754821 0.963487 0.465085 0.056 Uiso 1 1 calc R U . . .
C22B C 0.8153(3) 0.9956(3) 0.41583(19) 0.0499(13) Uiso 1 1 d . . . . .
H22B H 0.835510 1.034914 0.432365 0.060 Uiso 1 1 calc R U . . .
C23B C 0.8343(3) 0.9835(4) 0.3730(2) 0.0563(15) Uiso 1 1 d . . . . .
H23B H 0.866963 1.014277 0.360169 0.068 Uiso 1 1 calc R U . . .
C24B C 0.8072(3) 0.9294(3) 0.34978(18) 0.0435(11) Uiso 1 1 d . . . . .
H24B H 0.819997 0.921895 0.319960 0.052 Uiso 1 1 calc R U . . .
C25B C 0.7363(2) 0.8114(3) 0.28212(16) 0.0375(10) Uiso 1 1 d . . . . .
C26B C 0.6843(3) 0.8416(3) 0.25824(18) 0.0433(11) Uiso 1 1 d . . . . .
H26B H 0.646416 0.857291 0.273258 0.052 Uiso 1 1 calc R U . . .
C27B C 0.6884(3) 0.8483(4) 0.2134(2) 0.0569(14) Uiso 1 1 d . . . . .
H27B H 0.653340 0.869362 0.197255 0.068 Uiso 1 1 calc R U . . .
C28B C 0.7434(3) 0.8246(4) 0.1911(2) 0.0592(15) Uiso 1 1 d . . . . .
H28B H 0.745375 0.829097 0.159790 0.071 Uiso 1 1 calc R U . . .
C29B C 0.7936(3) 0.7955(4) 0.2131(2) 0.0589(15) Uiso 1 1 d . . . . .
H29B H 0.830808 0.780015 0.197123 0.071 Uiso 1 1 calc R U . . .
C30B C 0.7927(3) 0.7875(3) 0.25809(18) 0.0408(11) Uiso 1 1 d . . . . .
H30B H 0.828593 0.766429 0.273222 0.049 Uiso 1 1 calc R U . . .
C48 C 0.3977(6) 0.6350(10) 0.2384(5) 0.0567(10) Uiso 0.176(3) 1 d G . P A 2
H48 H 0.394743 0.671855 0.215516 0.068 Uiso 0.176(3) 1 calc R U P A 2
C43 C 0.3479(6) 0.5834(14) 0.2450(8) 0.0569(10) Uiso 0.176(3) 1 d G . P A 2
H43 H 0.310771 0.585055 0.226635 0.068 Uiso 0.176(3) 1 calc R U P A 2
C14 C 0.3522(8) 0.5295(11) 0.2785(9) 0.0569(10) Uiso 0.176(3) 1 d G . P A 2
H14 H 0.318153 0.494289 0.283022 0.068 Uiso 0.176(3) 1 calc R U P A 2
C13 C 0.4065(11) 0.5272(11) 0.3054(8) 0.074(11) Uiso 0.176(3) 1 d G . P A 2
H13 H 0.409507 0.490323 0.328289 0.089 Uiso 0.176(3) 1 calc R U P A 2
C28 C 0.4564(7) 0.5787(9) 0.2988(5) 0.0569(10) Uiso 0.176(3) 1 d G . P A 2
H28 H 0.493479 0.577123 0.317170 0.068 Uiso 0.176(3) 1 calc R U P A 2
C1A C 0.4520(2) 0.6326(3) 0.26530(18) 0.0436(12) Uiso 1 1 d G . . . .
C50 C 0.3626(4) 0.5606(6) 0.4253(4) 0.079(6) Uiso 0.5 1 d G . P D 1
H50 H 0.400169 0.590743 0.428978 0.095 Uiso 0.5 1 calc R U P D 1
C51 C 0.3025(5) 0.5904(5) 0.4359(4) 0.087(5) Uiso 0.5 1 d G . P D 1
H51 H 0.299019 0.640918 0.446813 0.104 Uiso 0.5 1 calc R U P D 1
C52 C 0.2474(4) 0.5463(6) 0.4304(4) 0.073(4) Uiso 0.5 1 d G . P D 1
H52 H 0.206373 0.566668 0.437646 0.087 Uiso 0.5 1 calc R U P D 1
C53 C 0.2525(4) 0.4724(6) 0.4144(4) 0.071(4) Uiso 0.5 1 d G . P D 1
H53 H 0.214878 0.442241 0.410644 0.085 Uiso 0.5 1 calc R U P D 1
C54 C 0.3126(5) 0.4426(5) 0.4038(4) 0.086(5) Uiso 0.5 1 d G . P D 1
H54 H 0.316028 0.392065 0.392809 0.104 Uiso 0.5 1 calc R U P D 1
C55 C 0.3676(4) 0.4867(6) 0.4092(4) 0.070(4) Uiso 0.5 1 d G . P D 1
H55 H 0.408674 0.466314 0.401976 0.085 Uiso 0.5 1 calc R U P D 1
C60 C 0.3503(4) 0.5520(7) 0.4267(4) 0.091(7) Uiso 0.5 1 d G . P E 2
H60 H 0.391719 0.550073 0.440039 0.109 Uiso 0.5 1 calc R U P E 2
C61 C 0.3349(4) 0.6110(6) 0.3980(4) 0.076(4) Uiso 0.5 1 d G . P E 2
H61 H 0.365820 0.649402 0.391659 0.091 Uiso 0.5 1 calc R U P E 2
C62 C 0.2744(5) 0.6138(5) 0.3784(3) 0.077(4) Uiso 0.5 1 d G . P E 2
H62 H 0.263846 0.654114 0.358786 0.093 Uiso 0.5 1 calc R U P E 2
C63 C 0.2292(4) 0.5576(6) 0.3876(3) 0.059(3) Uiso 0.5 1 d G . P E 2
H63 H 0.187771 0.559498 0.374294 0.071 Uiso 0.5 1 calc R U P E 2
C64 C 0.2446(5) 0.4986(5) 0.4164(3) 0.068(4) Uiso 0.5 1 d G . P E 2
H64 H 0.213668 0.460169 0.422673 0.082 Uiso 0.5 1 calc R U P E 2
C65 C 0.3051(6) 0.4958(6) 0.4359(4) 0.098(6) Uiso 0.5 1 d G . P E 2
H65 H 0.315642 0.455455 0.455546 0.118 Uiso 0.5 1 calc R U P E 2


_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 O1 2.291(3) . ?
Tb1 O2 2.274(3) . ?
Tb1 O3 2.276(3) . ?
Tb1 O4 2.491(3) . ?
Tb1 O5 2.446(3) . ?
Tb1 O7 2.515(3) . ?
Tb1 O8 2.446(3) . ?
Tb1 O10 2.468(4) . ?
Tb1 O11 2.512(3) . ?
Tb1 N1 2.893(4) . ?
Tb1 N2 2.909(4) . ?
Tb1 N3 2.911(4) . ?
S1 C4 1.700(8) . ?
S1 C1A 1.720(6) . ?
S2 C5 1.731(10) . ?
S2 C8 1.623(11) . ?
C5 C6 1.355(12) . ?
C5 P2 1.808(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.503(12) . ?
C7 H7 0.9500 . ?
C7 C8 1.334(12) . ?
C8 H8 0.9500 . ?
S2A C5A 1.670(15) . ?
S2A C8A 1.679(15) . ?
S2E C7E 1.736(17) . ?
S2E C12E 1.604(16) . ?
C7E C10E 1.346(18) . ?
C7E P1 1.85(2) . ?
C10E H10E 0.9500 . ?
C10E C11E 1.531(19) . ?
C11E H11E 0.9500 . ?
C11E C12E 1.344(17) . ?
C12E H12E 0.9500 . ?
S3 C9 1.714(8) . ?
S3 C12 1.550(11) . ?
C9 C10 1.330(14) . ?
C9 P3 1.743(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.514(16) . ?
C11 H11 0.9500 . ?
C11 C12 1.376(13) . ?
C12 H12 0.9500 . ?
S3A C9A 1.735(15) . ?
S3A C12A 1.481(11) . ?
C9A C10A 1.349(18) . ?
C9A P3 1.875(17) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.567(17) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.351(14) . ?
C12A H12A 0.9500 . ?
P1 O1 1.496(3) . ?
P1 C1B 1.797(8) . ?
P1 C7B 1.779(4) . ?
P1 C1A 1.771(5) . ?
P2 O2 1.499(3) . ?
P2 C1D 1.760(7) . ?
P2 C5A 1.790(10) . ?
P2 C13B 1.783(5) . ?
P2 C21 1.766(5) . ?
P3 O3 1.498(3) . ?
P3 C19B 1.785(5) . ?
P3 C25B 1.792(5) . ?
O4 N1 1.270(5) . ?
O5 N1 1.272(5) . ?
O6 N1 1.216(5) . ?
O7 N2 1.262(6) . ?
O8 N2 1.263(5) . ?
O9 N2 1.216(5) . ?
O10 N3 1.268(6) . ?
O11 N3 1.251(6) . ?
O12 N3 1.212(6) . ?
C1B C2B 1.400(10) . ?
C1B C6B 1.389(9) . ?
C1D C2D 1.3900 . ?
C1D C6D 1.3900 . ?
C2D H2D 0.9500 . ?
C2D C3D 1.3900 . ?
C3D H3D 0.9500 . ?
C3D C4D 1.3900 . ?
C4D H4D 0.9500 . ?
C4D C5D 1.3900 . ?
C5D H5D 0.9500 . ?
C5D C6D 1.3900 . ?
C6D H6D 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.415(11) . ?
C2 C1A 1.371(10) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.368(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.356(11) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.368(10) . ?
C4 H4 0.9500 . ?
C4B H4B 0.9500 . ?
C4B C5B 1.376(9) . ?
C5A C6A 1.794(15) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.379(8) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.524(17) . ?
C6B H6B 0.9500 . ?
C7A H7A 0.9500 . ?
C7A C8A 1.261(19) . ?
C7B C8B 1.3900 . ?
C7B C12B 1.3900 . ?
C8B H8B 0.9500 . ?
C8B C9B 1.3900 . ?
C9B H9B 0.9500 . ?
C9B C10B 1.3900 . ?
C10B H10B 0.9500 . ?
C10B C11B 1.3900 . ?
C11B H11B 0.9500 . ?
C11B C12B 1.3900 . ?
C12B H12B 0.9500 . ?
C8A H8A 0.9500 . ?
C13B C14B 1.486(8) . ?
C13B C18B 1.407(7) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.188(11) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.355(11) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.356(8) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.372(8) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.411(7) . ?
C19B C24B 1.427(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.3900 . ?
C20 C25 1.3900 . ?
C21 C22 1.3900 . ?
C22 H22 0.9500 . ?
C22 C23 1.3900 . ?
C23 H23 0.9500 . ?
C23 C24 1.3900 . ?
C24 H24 0.9500 . ?
C24 C25 1.3900 . ?
C25 H25 0.9500 . ?
C20B H20B 0.9500 . ?
C20B C21B 1.370(8) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.376(8) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.372(8) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.308(8) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.402(7) . ?
C25B C30B 1.440(7) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.366(8) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.390(9) . ?
C28B H28B 0.9500 . ?
C28B C29B 1.339(9) . ?
C29B H29B 0.9500 . ?
C29B C30B 1.369(9) . ?
C30B H30B 0.9500 . ?
C48 H48 0.9500 . ?
C48 C43 1.3900 . ?
C48 C1A 1.3900 . ?
C43 H43 0.9500 . ?
C43 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C28 1.3900 . ?
C28 H28 0.9500 . ?
C28 C1A 1.3900 . ?
C50 H50 0.9500 . ?
C50 C51 1.3900 . ?
C50 C55 1.3900 . ?
C51 H51 0.9500 . ?
C51 C52 1.3900 . ?
C52 H52 0.9500 . ?
C52 C53 1.3900 . ?
C53 H53 0.9500 . ?
C53 C54 1.3900 . ?
C54 H54 0.9500 . ?
C54 C55 1.3900 . ?
C55 H55 0.9500 . ?
C60 H60 0.9500 . ?
C60 C61 1.3900 . ?
C60 C65 1.3900 . ?
C61 H61 0.9500 . ?
C61 C62 1.3900 . ?
C62 H62 0.9500 . ?
C62 C63 1.3900 . ?
C63 H63 0.9500 . ?
C63 C64 1.3900 . ?
C64 H64 0.9500 . ?
C64 C65 1.3900 . ?
C65 H65 0.9500 . ?

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
O1 Tb1 O4 77.21(12) . . ?
O1 Tb1 O5 90.20(12) . . ?
O1 Tb1 O7 73.27(12) . . ?
O1 Tb1 O8 124.33(12) . . ?
O1 Tb1 O10 80.07(12) . . ?
O1 Tb1 O11 126.90(12) . . ?
O1 Tb1 N1 82.86(12) . . ?
O1 Tb1 N2 98.88(12) . . ?
O1 Tb1 N3 104.59(13) . . ?
O2 Tb1 O1 152.98(11) . . ?
O2 Tb1 O3 82.67(12) . . ?
O2 Tb1 O4 77.20(11) . . ?
O2 Tb1 O5 80.73(11) . . ?
O2 Tb1 O7 126.20(11) . . ?
O2 Tb1 O8 77.46(11) . . ?
O2 Tb1 O10 122.03(12) . . ?
O2 Tb1 O11 71.38(11) . . ?
O2 Tb1 N1 77.91(11) . . ?
O2 Tb1 N2 101.89(11) . . ?
O2 Tb1 N3 96.41(12) . . ?
O3 Tb1 O1 82.90(12) . . ?
O3 Tb1 O4 76.03(11) . . ?
O3 Tb1 O5 127.50(11) . . ?
O3 Tb1 O7 150.04(13) . . ?
O3 Tb1 O8 148.26(12) . . ?
O3 Tb1 O10 87.95(13) . . ?
O3 Tb1 O11 77.28(12) . . ?
O3 Tb1 N1 101.83(11) . . ?
O3 Tb1 N2 161.96(12) . . ?
O3 Tb1 N3 83.84(11) . . ?
O4 Tb1 O7 114.77(11) . . ?
O4 Tb1 O11 140.82(12) . . ?
O4 Tb1 N1 25.93(10) . . ?
O4 Tb1 N2 121.94(11) . . ?
O4 Tb1 N3 159.46(10) . . ?
O5 Tb1 O4 51.80(10) . . ?
O5 Tb1 O7 71.46(12) . . ?
O5 Tb1 O8 73.38(12) . . ?
O5 Tb1 O10 141.97(12) . . ?
O5 Tb1 O11 140.05(12) . . ?
O5 Tb1 N1 25.87(11) . . ?
O5 Tb1 N2 70.54(11) . . ?
O5 Tb1 N3 147.28(11) . . ?
O7 Tb1 N1 93.09(12) . . ?
O7 Tb1 N2 25.62(12) . . ?
O7 Tb1 N3 84.88(12) . . ?
O8 Tb1 O4 122.22(12) . . ?
O8 Tb1 O7 51.07(12) . . ?
O8 Tb1 O10 82.05(14) . . ?
O8 Tb1 O11 73.05(13) . . ?
O8 Tb1 N1 97.93(13) . . ?
O8 Tb1 N2 25.45(12) . . ?
O8 Tb1 N3 74.18(13) . . ?
O10 Tb1 O4 153.56(12) . . ?
O10 Tb1 O7 70.53(12) . . ?
O10 Tb1 O11 50.79(12) . . ?
O10 Tb1 N1 159.11(12) . . ?
O10 Tb1 N2 74.78(13) . . ?
O10 Tb1 N3 25.61(12) . . ?
O11 Tb1 O7 102.63(12) . . ?
O11 Tb1 N1 149.17(11) . . ?
O11 Tb1 N2 87.57(13) . . ?
O11 Tb1 N3 25.33(12) . . ?
N1 Tb1 N2 96.20(12) . . ?
N1 Tb1 N3 171.26(12) . . ?
N2 Tb1 N3 78.33(11) . . ?
C4 S1 C1A 92.2(3) . . ?
C8 S2 C5 97.3(5) . . ?
S2 C5 P2 124.6(6) . . ?
C6 C5 S2 108.4(7) . . ?
C6 C5 P2 127.1(8) . . ?
C5 C6 H6 125.0 . . ?
C5 C6 C7 109.9(8) . . ?
C7 C6 H6 125.0 . . ?
C6 C7 H7 122.7 . . ?
C8 C7 C6 114.6(8) . . ?
C8 C7 H7 122.7 . . ?
S2 C8 H8 125.2 . . ?
C7 C8 S2 109.6(7) . . ?
C7 C8 H8 125.2 . . ?
C5A S2A C8A 94.0(6) . . ?
C12E S2E C7E 95.9(11) . . ?
S2E C7E P1 127.8(16) . . ?
C10E C7E S2E 107.5(14) . . ?
C10E C7E P1 123.7(17) . . ?
C7E C10E H10E 124.7 . . ?
C7E C10E C11E 110.7(17) . . ?
C11E C10E H10E 124.7 . . ?
C10E C11E H11E 125.2 . . ?
C12E C11E C10E 109.6(16) . . ?
C12E C11E H11E 125.2 . . ?
S2E C12E H12E 123.4 . . ?
C11E C12E S2E 113.3(15) . . ?
C11E C12E H12E 123.4 . . ?
C12 S3 C9 96.3(5) . . ?
S3 C9 P3 121.4(5) . . ?
C10 C9 S3 109.0(8) . . ?
C10 C9 P3 129.3(9) . . ?
C9 C10 H10 124.0 . . ?
C9 C10 C11 111.9(11) . . ?
C11 C10 H10 124.0 . . ?
C10 C11 H11 126.1 . . ?
C12 C11 C10 107.8(11) . . ?
C12 C11 H11 126.1 . . ?
S3 C12 H12 122.6 . . ?
C11 C12 S3 114.8(9) . . ?
C11 C12 H12 122.6 . . ?
C12A S3A C9A 96.3(7) . . ?
S3A C9A P3 112.0(10) . . ?
C10A C9A S3A 108.2(11) . . ?
C10A C9A P3 138.6(13) . . ?
C9A C10A H10A 125.0 . . ?
C9A C10A C11A 110.1(13) . . ?
C11A C10A H10A 125.0 . . ?
C10A C11A H11A 127.1 . . ?
C12A C11A C10A 105.8(11) . . ?
C12A C11A H11A 127.1 . . ?
S3A C12A H12A 120.4 . . ?
C11A C12A S3A 119.1(10) . . ?
C11A C12A H12A 120.4 . . ?
O1 P1 C7E 107.1(10) . . ?
O1 P1 C1B 111.0(3) . . ?
O1 P1 C7B 112.7(3) . . ?
O1 P1 C1A 112.0(2) . . ?
C1B P1 C7E 114.6(14) . . ?
C7B P1 C1B 106.9(3) . . ?
C1A P1 C7E 105.1(9) . . ?
C1A P1 C1B 106.9(3) . . ?
C1A P1 C7B 106.9(3) . . ?
O2 P2 C5 107.4(4) . . ?
O2 P2 C1D 113.5(4) . . ?
O2 P2 C5A 113.4(4) . . ?
O2 P2 C13B 109.0(2) . . ?
O2 P2 C21 111.8(4) . . ?
C1D P2 C5A 103.2(7) . . ?
C1D P2 C13B 108.3(6) . . ?
C13B P2 C5 110.4(5) . . ?
C13B P2 C5A 109.2(4) . . ?
C21 P2 C5 112.1(5) . . ?
C21 P2 C13B 106.2(3) . . ?
C9 P3 C19B 106.4(3) . . ?
C9 P3 C25B 106.6(4) . . ?
O3 P3 C9 111.0(4) . . ?
O3 P3 C9A 112.3(7) . . ?
O3 P3 C19B 112.6(2) . . ?
O3 P3 C25B 110.5(2) . . ?
C19B P3 C9A 100.9(6) . . ?
C19B P3 C25B 109.5(2) . . ?
C25B P3 C9A 110.7(9) . . ?
P1 O1 Tb1 165.5(2) . . ?
P2 O2 Tb1 159.9(2) . . ?
P3 O3 Tb1 170.5(2) . . ?
N1 O4 Tb1 95.0(2) . . ?
N1 O5 Tb1 97.1(2) . . ?
N2 O7 Tb1 94.9(3) . . ?
N2 O8 Tb1 98.2(3) . . ?
N3 O10 Tb1 97.1(3) . . ?
N3 O11 Tb1 95.5(3) . . ?
O4 N1 Tb1 59.1(2) . . ?
O4 N1 O5 116.1(4) . . ?
O5 N1 Tb1 57.0(2) . . ?
O6 N1 Tb1 178.4(3) . . ?
O6 N1 O4 122.1(4) . . ?
O6 N1 O5 121.8(4) . . ?
O7 N2 Tb1 59.5(2) . . ?
O7 N2 O8 115.8(4) . . ?
O8 N2 Tb1 56.4(2) . . ?
O9 N2 Tb1 178.3(4) . . ?
O9 N2 O7 122.0(4) . . ?
O9 N2 O8 122.2(4) . . ?
O10 N3 Tb1 57.3(2) . . ?
O11 N3 Tb1 59.2(2) . . ?
O11 N3 O10 116.0(4) . . ?
O12 N3 Tb1 171.4(4) . . ?
O12 N3 O10 122.8(5) . . ?
O12 N3 O11 121.2(5) . . ?
C2B C1B P1 123.5(6) . . ?
C6B C1B P1 117.9(5) . . ?
C6B C1B C2B 118.5(6) . . ?
C2D C1D P2 113.4(6) . . ?
C2D C1D C6D 120.0 . . ?
C6D C1D P2 126.6(6) . . ?
C1D C2D H2D 120.0 . . ?
C1D C2D C3D 120.0 . . ?
C3D C2D H2D 120.0 . . ?
C2D C3D H3D 120.0 . . ?
C4D C3D C2D 120.0 . . ?
C4D C3D H3D 120.0 . . ?
C3D C4D H4D 120.0 . . ?
C3D C4D C5D 120.0 . . ?
C5D C4D H4D 120.0 . . ?
C4D C5D H5D 120.0 . . ?
C4D C5D C6D 120.0 . . ?
C6D C5D H5D 120.0 . . ?
C1D C6D H6D 120.0 . . ?
C5D C6D C1D 120.0 . . ?
C5D C6D H6D 120.0 . . ?
C3 C2 H2 124.0 . . ?
C1A C2 H2 124.0 . . ?
C1A C2 C3 111.9(7) . . ?
C1B C2B H2B 120.1 . . ?
C3B C2B C1B 119.7(7) . . ?
C3B C2B H2B 120.1 . . ?
C2 C3 H3 123.4 . . ?
C4 C3 C2 113.3(8) . . ?
C4 C3 H3 123.4 . . ?
C2B C3B H3B 119.2 . . ?
C4B C3B C2B 121.7(7) . . ?
C4B C3B H3B 119.2 . . ?
S1 C4 H4 124.3 . . ?
C3 C4 S1 111.5(6) . . ?
C3 C4 H4 124.3 . . ?
C3B C4B H4B 120.4 . . ?
C3B C4B C5B 119.2(7) . . ?
C5B C4B H4B 120.4 . . ?
S2A C5A P2 122.6(7) . . ?
S2A C5A C6A 110.5(6) . . ?
P2 C5A C6A 126.3(9) . . ?
C4B C5B H5B 119.8 . . ?
C4B C5B C6B 120.5(6) . . ?
C6B C5B H5B 119.8 . . ?
C5A C6A H6A 132.0 . . ?
C7A C6A C5A 96.1(8) . . ?
C7A C6A H6A 132.0 . . ?
C1B C6B H6B 119.8 . . ?
C5B C6B C1B 120.4(6) . . ?
C5B C6B H6B 119.8 . . ?
C6A C7A H7A 119.9 . . ?
C8A C7A C6A 120.2(12) . . ?
C8A C7A H7A 119.9 . . ?
C8B C7B P1 117.6(4) . . ?
C8B C7B C12B 120.0 . . ?
C12B C7B P1 122.4(4) . . ?
C7B C8B H8B 120.0 . . ?
C7B C8B C9B 120.0 . . ?
C9B C8B H8B 120.0 . . ?
C8B C9B H9B 120.0 . . ?
C10B C9B C8B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C9B C10B C11B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C10B C11B C12B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C7B C12B H12B 120.0 . . ?
C11B C12B C7B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
S2A C8A H8A 120.5 . . ?
C7A C8A S2A 119.1(11) . . ?
C7A C8A H8A 120.5 . . ?
C14B C13B P2 126.3(4) . . ?
C18B C13B P2 119.4(4) . . ?
C18B C13B C14B 114.3(5) . . ?
C13B C14B H14B 117.9 . . ?
C15B C14B C13B 124.2(7) . . ?
C15B C14B H14B 117.9 . . ?
C14B C15B H15B 119.3 . . ?
C14B C15B C16B 121.4(9) . . ?
C16B C15B H15B 119.3 . . ?
C15B C16B H16B 119.5 . . ?
C15B C16B C17B 121.0(7) . . ?
C17B C16B H16B 119.5 . . ?
C16B C17B H17B 119.8 . . ?
C16B C17B C18B 120.4(5) . . ?
C18B C17B H17B 119.8 . . ?
C13B C18B H18B 120.7 . . ?
C17B C18B C13B 118.5(5) . . ?
C17B C18B H18B 120.7 . . ?
C20B C19B P3 118.5(4) . . ?
C20B C19B C24B 118.2(5) . . ?
C24B C19B P3 122.9(4) . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C25 120.0 . . ?
C25 C20 H20 120.0 . . ?
C20 C21 P2 116.0(4) . . ?
C22 C21 P2 123.9(4) . . ?
C22 C21 C20 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C20 C25 H25 120.0 . . ?
C24 C25 C20 120.0 . . ?
C24 C25 H25 120.0 . . ?
C19B C20B H20B 120.4 . . ?
C21B C20B C19B 119.2(5) . . ?
C21B C20B H20B 120.4 . . ?
C20B C21B H21B 120.3 . . ?
C20B C21B C22B 119.4(5) . . ?
C22B C21B H21B 120.3 . . ?
C21B C22B H22B 118.9 . . ?
C23B C22B C21B 122.2(6) . . ?
C23B C22B H22B 118.9 . . ?
C22B C23B H23B 120.1 . . ?
C24B C23B C22B 119.7(6) . . ?
C24B C23B H23B 120.1 . . ?
C19B C24B H24B 119.3 . . ?
C23B C24B C19B 121.4(5) . . ?
C23B C24B H24B 119.3 . . ?
C26B C25B P3 118.7(4) . . ?
C26B C25B C30B 118.4(5) . . ?
C30B C25B P3 122.9(4) . . ?
C25B C26B H26B 120.1 . . ?
C27B C26B C25B 119.9(5) . . ?
C27B C26B H26B 120.1 . . ?
C26B C27B H27B 119.8 . . ?
C26B C27B C28B 120.4(6) . . ?
C28B C27B H27B 119.8 . . ?
C27B C28B H28B 119.6 . . ?
C29B C28B C27B 120.8(7) . . ?
C29B C28B H28B 119.6 . . ?
C28B C29B H29B 119.2 . . ?
C28B C29B C30B 121.5(7) . . ?
C30B C29B H29B 119.2 . . ?
C25B C30B H30B 120.5 . . ?
C29B C30B C25B 119.0(5) . . ?
C29B C30B H30B 120.5 . . ?
C43 C48 H48 120.0 . . ?
C43 C48 C1A 120.0 . . ?
C1A C48 H48 120.0 . . ?
C48 C43 H43 120.0 . . ?
C48 C43 C14 120.0 . . ?
C14 C43 H43 120.0 . . ?
C43 C14 H14 120.0 . . ?
C13 C14 C43 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C28 120.0 . . ?
C28 C13 H13 120.0 . . ?
C13 C28 H28 120.0 . . ?
C13 C28 C1A 120.0 . . ?
C1A C28 H28 120.0 . . ?
S1 C1A P1 120.8(3) . . ?
C2 C1A S1 111.0(5) . . ?
C2 C1A P1 127.8(5) . . ?
C48 C1A P1 127.9(6) . . ?
C28 C1A P1 111.6(6) . . ?
C28 C1A C48 120.0 . . ?
C51 C50 H50 120.0 . . ?
C51 C50 C55 120.0 . . ?
C55 C50 H50 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54 120.0 . . ?
C50 C55 H55 120.0 . . ?
C54 C55 C50 120.0 . . ?
C54 C55 H55 120.0 . . ?
C61 C60 H60 120.0 . . ?
C61 C60 C65 120.0 . . ?
C65 C60 H60 120.0 . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C60 C65 H65 120.0 . . ?
C64 C65 C60 120.0 . . ?
C64 C65 H65 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O4 N1 O5 -0.7(4) . . . . ?
Tb1 O4 N1 O6 178.7(4) . . . . ?
Tb1 O5 N1 O4 0.8(4) . . . . ?
Tb1 O5 N1 O6 -178.7(4) . . . . ?
Tb1 O7 N2 O8 -0.3(4) . . . . ?
Tb1 O7 N2 O9 179.0(4) . . . . ?
Tb1 O8 N2 O7 0.4(4) . . . . ?
Tb1 O8 N2 O9 -178.9(4) . . . . ?
Tb1 O10 N3 O11 8.3(4) . . . . ?
Tb1 O10 N3 O12 -169.8(5) . . . . ?
Tb1 O11 N3 O10 -8.1(4) . . . . ?
Tb1 O11 N3 O12 170.0(5) . . . . ?
S2 C5 C6 C7 1.3(10) . . . . ?
S2 C5 P2 O2 158.2(8) . . . . ?
S2 C5 P2 C13B -83.1(9) . . . . ?
S2 C5 P2 C21 35.0(11) . . . . ?
C5 S2 C8 C7 4.7(9) . . . . ?
C5 C6 C7 C8 2.1(12) . . . . ?
C5 P2 O2 Tb1 -116.5(7) . . . . ?
C5 P2 C13B C14B 33.6(6) . . . . ?
C5 P2 C13B C18B -145.4(5) . . . . ?
C5 P2 C21 C20 49.6(6) . . . . ?
C5 P2 C21 C22 -132.8(7) . . . . ?
C6 C5 P2 O2 -21.1(12) . . . . ?
C6 C5 P2 C13B 97.6(11) . . . . ?
C6 C5 P2 C21 -144.3(10) . . . . ?
C6 C7 C8 S2 -4.6(11) . . . . ?
C8 S2 C5 C6 -3.5(9) . . . . ?
C8 S2 C5 P2 177.1(10) . . . . ?
S2A C5A C6A C7A -0.3(9) . . . . ?
S2E C7E C10E C11E 18(4) . . . . ?
S2E C7E P1 O1 -39(3) . . . . ?
S2E C7E P1 C1B 85(3) . . . . ?
S2E C7E P1 C1A -158(3) . . . . ?
C7E S2E C12E C11E 5(3) . . . . ?
C7E C10E C11E C12E -16(5) . . . . ?
C7E P1 O1 Tb1 -146.5(15) . . . . ?
C7E P1 C1B C2B 17.5(11) . . . . ?
C7E P1 C1B C6B -161.2(9) . . . . ?
C7E P1 C1A C48 -111.3(17) . . . . ?
C7E P1 C1A C28 60.0(16) . . . . ?
C10E C7E P1 O1 155(3) . . . . ?
C10E C7E P1 C1B -82(4) . . . . ?
C10E C7E P1 C1A 35(4) . . . . ?
C10E C11E C12E S2E 5(4) . . . . ?
C12E S2E C7E C10E -14(3) . . . . ?
C12E S2E C7E P1 177(3) . . . . ?
S3 C9 C10 C11 -4.0(18) . . . . ?
S3 C9 P3 O3 -141.1(6) . . . . ?
S3 C9 P3 C19B -18.3(8) . . . . ?
S3 C9 P3 C25B 98.5(6) . . . . ?
C9 S3 C12 C11 -2.0(12) . . . . ?
C9 C10 C11 C12 3(2) . . . . ?
C9 P3 C19B C20B -84.1(5) . . . . ?
C9 P3 C19B C24B 88.4(6) . . . . ?
C9 P3 C25B C26B 151.7(5) . . . . ?
C9 P3 C25B C30B -24.6(5) . . . . ?
C10 C9 P3 O3 33.2(16) . . . . ?
C10 C9 P3 C19B 156.0(14) . . . . ?
C10 C9 P3 C25B -87.2(15) . . . . ?
C10 C11 C12 S3 0.0(17) . . . . ?
C12 S3 C9 C10 3.6(13) . . . . ?
C12 S3 C9 P3 178.9(8) . . . . ?
S3A C9A C10A C11A -7(3) . . . . ?
S3A C9A P3 O3 44.6(16) . . . . ?
S3A C9A P3 C19B 164.7(12) . . . . ?
S3A C9A P3 C25B -79.4(14) . . . . ?
C9A S3A C12A C11A -1.6(17) . . . . ?
C9A C10A C11A C12A 6(3) . . . . ?
C9A P3 C19B C20B -82.2(9) . . . . ?
C9A P3 C19B C24B 90.3(9) . . . . ?
C9A P3 C25B C26B 156.1(7) . . . . ?
C9A P3 C25B C30B -20.2(7) . . . . ?
C10A C9A P3 O3 -150(3) . . . . ?
C10A C9A P3 C19B -30(3) . . . . ?
C10A C9A P3 C25B 86(3) . . . . ?
C10A C11A C12A S3A -2(2) . . . . ?
C12A S3A C9A C10A 5(2) . . . . ?
C12A S3A C9A P3 175.2(13) . . . . ?
P1 C7E C10E C11E -173(3) . . . . ?
P1 C1B C2B C3B -177.7(6) . . . . ?
P1 C1B C6B C5B 177.7(5) . . . . ?
P1 C7B C8B C9B 178.9(5) . . . . ?
P1 C7B C12B C11B -178.8(5) . . . . ?
P2 C5 C6 C7 -179.3(11) . . . . ?
P2 C1D C2D C3D 179.9(10) . . . . ?
P2 C1D C6D C5D -179.9(12) . . . . ?
P2 C5A C6A C7A -172.4(10) . . . . ?
P2 C13B C14B C15B 177.8(7) . . . . ?
P2 C13B C18B C17B -179.9(4) . . . . ?
P2 C21 C22 C23 -177.6(8) . . . . ?
P3 C9 C10 C11 -178.8(10) . . . . ?
P3 C9A C10A C11A -173(2) . . . . ?
P3 C19B C20B C21B 173.4(4) . . . . ?
P3 C19B C24B C23B -171.5(5) . . . . ?
P3 C25B C26B C27B -177.2(4) . . . . ?
P3 C25B C30B C29B 176.8(5) . . . . ?
O1 P1 C1B C2B 139.0(6) . . . . ?
O1 P1 C1B C6B -39.7(6) . . . . ?
O1 P1 C7B C8B -48.9(4) . . . . ?
O1 P1 C7B C12B 130.0(4) . . . . ?
O1 P1 C1A S1 -33.0(4) . . . . ?
O1 P1 C1A C2 155.0(6) . . . . ?
O1 P1 C1A C48 132.7(12) . . . . ?
O1 P1 C1A C28 -56.0(10) . . . . ?
O2 P2 C1D C2D -19.8(8) . . . . ?
O2 P2 C1D C6D 160.1(6) . . . . ?
O2 P2 C5A S2A -71.3(10) . . . . ?
O2 P2 C5A C6A 99.9(8) . . . . ?
O2 P2 C13B C14B 151.3(5) . . . . ?
O2 P2 C13B C18B -27.7(5) . . . . ?
O2 P2 C21 C20 -71.1(4) . . . . ?
O2 P2 C21 C22 106.5(6) . . . . ?
O3 P3 C19B C20B 37.6(5) . . . . ?
O3 P3 C19B C24B -149.8(4) . . . . ?
O3 P3 C25B C26B 31.1(5) . . . . ?
O3 P3 C25B C30B -145.3(4) . . . . ?
C1B P1 O1 Tb1 87.7(9) . . . . ?
C1B P1 C7B C8B 73.4(4) . . . . ?
C1B P1 C7B C12B -107.7(4) . . . . ?
C1B P1 C1A S1 -154.8(4) . . . . ?
C1B P1 C1A C2 33.2(7) . . . . ?
C1B P1 C1A C48 10.9(12) . . . . ?
C1B P1 C1A C28 -177.8(10) . . . . ?
C1B C2B C3B C4B -0.3(11) . . . . ?
C1D P2 O2 Tb1 -115.2(8) . . . . ?
C1D P2 C5A S2A 52.0(10) . . . . ?
C1D P2 C5A C6A -136.9(9) . . . . ?
C1D P2 C13B C14B 27.4(6) . . . . ?
C1D P2 C13B C18B -151.6(5) . . . . ?
C1D C2D C3D C4D 0.0 . . . . ?
C2D C1D C6D C5D 0.0 . . . . ?
C2D C3D C4D C5D 0.0 . . . . ?
C3D C4D C5D C6D 0.0 . . . . ?
C4D C5D C6D C1D 0.0 . . . . ?
C6D C1D C2D C3D 0.0 . . . . ?
C2 C3 C4 S1 -3.8(9) . . . . ?
C2B C1B C6B C5B -1.1(10) . . . . ?
C2B C3B C4B C5B -0.3(11) . . . . ?
C3 C2 C1A S1 -1.0(8) . . . . ?
C3 C2 C1A P1 171.7(5) . . . . ?
C3B C4B C5B C6B 0.2(10) . . . . ?
C4 S1 C1A P1 -174.3(4) . . . . ?
C4 S1 C1A C2 -1.0(6) . . . . ?
C4B C5B C6B C1B 0.6(9) . . . . ?
C5A S2A C8A C7A 3.2(12) . . . . ?
C5A P2 O2 Tb1 2.1(8) . . . . ?
C5A P2 C1D C2D -143.0(6) . . . . ?
C5A P2 C1D C6D 36.9(9) . . . . ?
C5A P2 C13B C14B -84.3(7) . . . . ?
C5A P2 C13B C18B 96.7(7) . . . . ?
C5A C6A C7A C8A 2.6(13) . . . . ?
C6A C7A C8A S2A -4.2(16) . . . . ?
C6B C1B C2B C3B 1.0(10) . . . . ?
C7B P1 O1 Tb1 -152.3(9) . . . . ?
C7B P1 C1B C2B 15.7(7) . . . . ?
C7B P1 C1B C6B -163.1(5) . . . . ?
C7B P1 C1A S1 91.0(4) . . . . ?
C7B P1 C1A C2 -81.1(7) . . . . ?
C7B C8B C9B C10B 0.0 . . . . ?
C8B C7B C12B C11B 0.0 . . . . ?
C8B C9B C10B C11B 0.0 . . . . ?
C9B C10B C11B C12B 0.0 . . . . ?
C10B C11B C12B C7B 0.0 . . . . ?
C12B C7B C8B C9B 0.0 . . . . ?
C8A S2A C5A P2 171.1(9) . . . . ?
C8A S2A C5A C6A -1.3(8) . . . . ?
C13B P2 O2 Tb1 124.0(6) . . . . ?
C13B P2 C1D C2D 101.4(6) . . . . ?
C13B P2 C1D C6D -78.7(8) . . . . ?
C13B P2 C5A S2A 167.0(7) . . . . ?
C13B P2 C5A C6A -21.8(10) . . . . ?
C13B P2 C21 C20 170.2(3) . . . . ?
C13B P2 C21 C22 -12.2(7) . . . . ?
C13B C14B C15B C16B 3.4(13) . . . . ?
C14B C13B C18B C17B 1.0(7) . . . . ?
C14B C15B C16B C17B -1.5(12) . . . . ?
C15B C16B C17B C18B -0.5(10) . . . . ?
C16B C17B C18B C13B 0.5(8) . . . . ?
C18B C13B C14B C15B -3.1(10) . . . . ?
C19B P3 C25B C26B -93.5(4) . . . . ?
C19B P3 C25B C30B 90.1(5) . . . . ?
C19B C20B C21B C22B -1.9(8) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 P2 O2 Tb1 6.9(7) . . . . ?
C21 P2 C13B C14B -88.1(6) . . . . ?
C21 P2 C13B C18B 92.9(5) . . . . ?
C21 C20 C25 C24 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C20 0.0 . . . . ?
C25 C20 C21 P2 177.8(7) . . . . ?
C25 C20 C21 C22 0.0 . . . . ?
C20B C19B C24B C23B 1.0(8) . . . . ?
C20B C21B C22B C23B 1.9(9) . . . . ?
C21B C22B C23B C24B -0.4(10) . . . . ?
C22B C23B C24B C19B -1.1(9) . . . . ?
C24B C19B C20B C21B 0.5(7) . . . . ?
C25B P3 C19B C20B 161.0(4) . . . . ?
C25B P3 C19B C24B -26.5(5) . . . . ?
C25B C26B C27B C28B 0.8(9) . . . . ?
C26B C25B C30B C29B 0.4(8) . . . . ?
C26B C27B C28B C29B -0.7(10) . . . . ?
C27B C28B C29B C30B 0.5(11) . . . . ?
C28B C29B C30B C25B -0.4(9) . . . . ?
C30B C25B C26B C27B -0.7(8) . . . . ?
C48 C43 C14 C13 0.0 . . . . ?
C43 C48 C1A P1 170.7(8) . . . . ?
C43 C48 C1A C28 0.0 . . . . ?
C43 C14 C13 C28 0.0 . . . . ?
C14 C13 C28 C1A 0.0 . . . . ?
C13 C28 C1A P1 -172.1(7) . . . . ?
C13 C28 C1A C48 0.0 . . . . ?
C1A S1 C4 C3 2.8(6) . . . . ?
C1A P1 O1 Tb1 -31.8(10) . . . . ?
C1A P1 C1B C2B -98.5(6) . . . . ?
C1A P1 C1B C6B 82.7(6) . . . . ?
C1A P1 C7B C8B -172.3(3) . . . . ?
C1A P1 C7B C12B 6.5(5) . . . . ?
C1A C2 C3 C4 3.1(10) . . . . ?
C1A C48 C43 C14 0.0 . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C50 C55 C54 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C53 C54 C55 C50 0.0 . . . . ?
C55 C50 C51 C52 0.0 . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
C61 C60 C65 C64 0.0 . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C60 0.0 . . . . ?
C65 C60 C61 C62 0.0 . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a nylon loop with paratone oil'
_olex2_submission_original_sample_id Hannah-Tb
_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 2.151
_oxdiff_exptl_absorpt_empirical_full_min 0.707
####################################################################### 
# 
# 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_sb121e
_database_code_depnum_ccdc_archive 'CCDC 2173657'
loop_
_audit_author_name
_audit_author_address
'Richard Staples'
;Michigan State University
United States of America
;
_audit_update_record             
;
2022-05-18 deposited with the CCDC.	2022-05-27 downloaded from the CCDC.
;
_audit_creation_date             2021-03-02
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
biross@gvsu.edu
staples@chemistry.msu.edu

# start Validation Reply Form
_vrf_PLAT201_sb121e              
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         48 Report
RESPONSE: The electron density of this structure was severely disordered,
so the carbon atoms were left isotropic.  
;
_vrf_PLAT332_sb121e              
;
PROBLEM: Large Phenyl C-C Range     C13B      -C18B     .       0.30 Ang.  
RESPONSE: We attribute this to the severe disorder found in the electron 
density of the carbon atoms of the ligands. 
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H39 Er N3 O12 P3 S3, C6 H6'
_chemical_formula_sum            'C54 H45 Er N3 O12 P3 S3'
_chemical_formula_weight         1284.28
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H20N4O9TE
_chemical_oxdiff_usercomment     'Hanna Er'
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'
Er Er -9.4367 3.9380 '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'
P P 0.2955 0.4335 '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'

_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.75560(10)
_cell_length_b                   17.56230(10)
_cell_length_c                   30.2522(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11027.41(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    43288
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.3350
_cell_measurement_theta_min      2.9050
_shelx_estimated_absorpt_T_max   0.704
_shelx_estimated_absorpt_T_min   0.442
_exptl_absorpt_coefficient_mu    5.245
_exptl_absorpt_correction_T_max  0.793
_exptl_absorpt_correction_T_min  0.393
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.90a (Rigaku Oxford Diffraction, 2020)
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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             5176
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 10 -5 0.0723
8 9 -6 0.0665
13 -2 0 0.0538
3 -11 6 0.0925
-13 0 1 0.0443
4 10 -4 0.0683
4 10 8 0.0724
-1 -1 20 0.0264
-4 -10 -6 0.0961
1 1 -20 0.0552
1 0 1 0.0361
-1 0 -1 0.0361
11 -4 -9 0.0552
0 -2 -19 0.0442

_exptl_crystal_recrystallization_method 
'vapor diffusion of benzene into acetonitrile'
_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.072
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
-6.2078 9.7582 -4.6080 -0.1688 -0.7067 0.6870
7.5991 8.8332 -5.5949 0.0631 0.2570 0.9644
13.2547 -2.0313 -0.3293 0.2305 0.9587 0.1669
2.5996 -10.7176 5.5154 0.1165 0.4900 -0.8639
-13.4381 0.1714 1.3547 -0.2207 -0.9167 -0.3332
4.4479 10.4708 -4.2681 0.0893 -0.0227 0.9957
3.9217 9.9234 7.8060 0.6413 -0.1550 0.7514
-0.7185 -0.5623 19.5835 0.9044 -0.2168 -0.3675
-4.0821 -10.2230 -6.3464 -0.5811 0.1406 -0.8016
0.8055 0.7738 -19.5546 -0.8972 0.2150 0.3857
0.9997 -0.0001 0.9992 0.0689 0.0572 0.0086
-0.9997 0.0001 -0.9992 -0.0689 -0.0572 -0.0086
10.8865 -4.0116 -9.2758 -0.2825 0.9546 0.0940
-0.2277 -1.7231 -19.4092 -0.9594 0.2307 0.1626

_exptl_special_details           
;
Data was collected using a Rigaku Synergy S Diffractometer diffractometer equipped 
with an Oxford 800 low-temperature apparatus operating at  100 K.  A suitable 
crystal was chosen and mounted on a nylon loop using Paratone oil.  Data  were 
measured based on the Pre-Experiment plugin of CrysAlisPro software.  Cell 
parameters were retrieved using CrysAlisPro software and data reduction was 
performed using the intergration software inside the CrysAlisPro which 
corrects for Lp. Scaling and absorption corrections were applied using SADABS6 
multi-scan technique, supplied by George Sheldrick.  The structure was solved 
by the direct method using the SHELXT program and refined by least squares 
method on F2, SHELXL, incorporated in OLEX2. 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            89327
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.665
_diffrn_reflns_theta_min         2.921
_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 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  27.00   0.50    1.02    --  -47.45  19.00 -30.00   76
  2  ω    -20.00   7.00   0.50    1.02    --  -47.45  19.00-120.00   54
  3  ω    -41.00  21.00   0.50    1.02    --  -47.45  35.00-162.00  124
  4  ω    -64.00 -29.00   0.50    1.02    --  -47.45 125.00 -90.00   70
  5  ω   -119.00 -35.00   0.50    1.02    --  -47.45 -35.00  40.00  168
  6  ω   -126.00 -99.00   0.50    4.06    --  -86.25 -98.00-161.00   54
  7  ω     35.00  94.00   0.50    4.06    --  107.75 -98.00-161.00  118
  8  ω     39.00  65.00   0.50    4.06    --  107.75 -61.00-150.00   52
  9  ω     35.00  60.00   0.50    4.06    --  107.75 -61.00-120.00   50
 10  ω     35.00  93.00   0.50    4.06    --  107.75 -77.00 -60.00  116
 11  ω     36.00  61.00   0.50    4.06    --  107.75 -61.00  30.00   50
 12  ω     36.00  62.00   0.50    4.06    --  107.75 -61.00  60.00   52
 13  ω     73.00 103.00   0.50    4.06    --  107.75 -77.00  90.00   60
 14  ω     39.00 103.00   0.50    4.06    --  107.75 -77.00  60.00  128
 15  ω     42.00  69.00   0.50    4.06    --  107.75 -61.00 -30.00   54
 16  ω     36.00 102.00   0.50    4.06    --  107.75 -94.00 -60.00  132
 17  ω     36.00  99.00   0.50    4.06    --  107.75 -77.00 -30.00  126
 18  ω     35.00  62.00   0.50    4.06    --  107.75 -77.00  90.00   54
 19  ω    123.00 170.00   0.50    4.06    --  107.75  45.00 120.00   94
 20  ω    140.00 175.00   0.50    4.06    --  107.75  61.00  90.00   70
 21  ω    144.00 172.00   0.50    4.06    --  107.75 100.00  41.00   56
 22  ω    136.00 169.00   0.50    4.06    --  107.75  61.00  60.00   66
 23  ω    138.00 178.00   0.50    4.06    --  107.75  45.00 -30.00   80
 24  ω    128.00 177.00   0.50    4.06    --  107.75  61.00 -90.00   98
 25  ω    131.00 178.00   0.50    4.06    --  107.75  61.00-180.00   94
 26  ω    128.00 153.00   0.50    4.06    --  107.75  61.00 -60.00   50
 27  ω     99.00 178.00   0.50    4.06    --  107.75  35.00-162.00  158
 28  ω     40.00  65.00   0.50    4.06    --  107.75 -61.00-180.00   50
;
_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      0.0214495000
_diffrn_orient_matrix_UB_12      0.0187812000
_diffrn_orient_matrix_UB_13      0.0475090000
_diffrn_orient_matrix_UB_21      0.0668049000
_diffrn_orient_matrix_UB_22      -0.0344638000
_diffrn_orient_matrix_UB_23      -0.0096083000
_diffrn_orient_matrix_UB_31      0.0242237000
_diffrn_orient_matrix_UB_32      0.0784392000
_diffrn_orient_matrix_UB_33      -0.0156232000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           1
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10842
_reflns_number_total             11680
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.41.90a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
'SHELXL (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_computing_structure_solution    
'SHELXT (Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8)'
_refine_diff_density_max         1.860
_refine_diff_density_min         -2.279
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         11680
_refine_ls_number_restraints     65
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0686
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0730P)²+80.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1712
_refine_ls_wR_factor_ref         0.1738
_refine_special_details          
;
The structure was refined by Least Squares using version 2018/2 
of XL (Sheldrick, 2008) incorporated in Olex2 (Dolomanov et al., 2009). 
All non-hydrogen atoms were refined anisotropically. 
Hydrogen atom positions were calculated geometrically and refined using the 
riding model, except for the hydrogen atom on the non-carbon atom(s) which were found 
by difference Fourier methods and refined isotropically when data permits.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C2 \\sim C3 \\sim C4 \\sim C7E \\sim C10E \\sim C11E \\sim C12E: within 2A with
sigma of 0.0002 and sigma for terminal atoms of 0.004 within 2A
Uanis(S2) = Uanis(S2A)
Uiso(C10A) = Uiso(C9A)
Uiso(C9A) = Uiso(C11)
Uiso(C6A) = Uiso(C22)
Uanis(S1) = Uanis(S2E)
Uiso(C7E) = Uiso(C7B) = Uiso(C10E) = Uiso(C12B) = Uiso(C11E) = Uiso(C11B) =
Uiso(C12E) = Uiso(C10B)
Uiso(C14) = Uiso(C4)
Uiso(C2) = Uiso(C48)
Uiso(C43) = Uiso(C3)
Uiso(C9B) = Uiso(C1B)
Uiso(C28) = Uiso(C14)
Uiso(C7) = Uiso(C3D) = Uiso(C4D) = Uiso(C8) = Uiso(C5D) = Uiso(C6) = Uiso(C2D)
= Uiso(C6D) = Uiso(C1D) = Uiso(C5)
Uiso(C10) = Uiso(C10A)
3. Same fragment restrains
{S2, C5, C6, C7, C8} sigma for 1-2: 0.02, 1-3: 0.04
as in
{S2E, C7E, C10E, C11E, C12E}
{S2, C5, C6, C7, C8} sigma for 1-2: 0.02, 1-3: 0.04
as in
{S3, C9, C10, C11, C12}
{S2, C5, C6, C7, C8} sigma for 1-2: 0.02, 1-3: 0.04
as in
{S3A, C9A, C10A, C11A, C12A}
4. Others
 Sof(S2A)=Sof(C1D)=Sof(C2D)=Sof(H2D)=Sof(C3D)=Sof(H3D)=Sof(C4D)=Sof(H4D)=
 Sof(C5D)=Sof(H5D)=Sof(C6D)=Sof(H6D)=Sof(C5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=
 Sof(H7A)=Sof(C8A)=Sof(H8A)=1-FVAR(1)
 Sof(S2)=Sof(C5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=Sof(C20)=
 Sof(H20)=Sof(C21)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=
 Sof(C25)=Sof(H25)=FVAR(1)
 Sof(S2E)=Sof(C7E)=Sof(C10E)=Sof(H10E)=Sof(C11E)=Sof(H11E)=Sof(C12E)=Sof(H12E)=
 Sof(C48)=Sof(H48)=Sof(C43)=Sof(H43)=Sof(C14)=Sof(H14)=Sof(C13)=Sof(H13)=
 Sof(C28)=Sof(H28)=1-FVAR(2)
 Sof(S1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C7B)=Sof(C8B)=
 Sof(H8B)=Sof(C9B)=Sof(H9B)=Sof(C10B)=Sof(H10B)=Sof(C11B)=Sof(H11B)=Sof(C12B)=
 Sof(H12B)=FVAR(2)
 Sof(S3A)=Sof(C9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=
 1-FVAR(3)
 Sof(S3)=Sof(C9)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=FVAR(3)
 Fixed Sof: C50(0.5) H50(0.5) C51(0.5) H51(0.5) C52(0.5) H52(0.5) C53(0.5)
 H53(0.5) C54(0.5) H54(0.5) C55(0.5) H55(0.5) C60(0.5) H60(0.5) C61(0.5)
 H61(0.5) C62(0.5) H62(0.5) C63(0.5) H63(0.5) C64(0.5) H64(0.5) C65(0.5)
 H65(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C10E(H10E), C11E(H11E), C12E(H12E), C10(H10),
 C11(H11), C12(H12), C10A(H10A), C11A(H11A), C12A(H12A), C2D(H2D), C3D(H3D),
 C4D(H4D), C5D(H5D), C6D(H6D), C2(H2), C2B(H2B), C3(H3), C3B(H3B), C4(H4),
 C4B(H4B), C5B(H5B), C6A(H6A), C6B(H6B), C7A(H7A), C8B(H8B), C9B(H9B),
 C10B(H10B), C11B(H11B), C12B(H12B), C8A(H8A), C14B(H14B), C15B(H15B),
 C16B(H16B), C17B(H17B), C18B(H18B), C20(H20), C22(H22), C23(H23), C24(H24),
 C25(H25), C20B(H20B), C21B(H21B), C22B(H22B), C23B(H23B), C24B(H24B),
 C26B(H26B), C27B(H27B), C28B(H28B), C29B(H29B), C30B(H30B), C48(H48), C43(H43),
  C14(H14), C13(H13), C28(H28), C50(H50), C51(H51), C52(H52), C53(H53),
 C54(H54), C55(H55), C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65)
5.b Fitted hexagon refined as free rotating group:
 C1D(C2D,C3D,C4D,C5D,C6D), C7B(C8B,C9B,C10B,C11B,C12B), C20(C21,C22,C23,C24,
 C25), C48(C43,C14,C13,C28,C1A), C50(C51,C52,C53,C54,C55), C60(C61,C62,C63,C64,
 C65)
;
_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
Er1 Er 0.55213(2) 0.77892(2) 0.36814(2) 0.02383(10) Uani 1 1 d . . . . .
S1 S 0.43383(11) 0.58900(13) 0.31458(7) 0.0520(5) Uani 0.828(4) 1 d . . P A 1
S2 S 0.5552(2) 0.8851(3) 0.56705(15) 0.0712(9) Uani 0.563(5) 1 d D . P B 1
C5 C 0.5803(7) 0.8708(6) 0.5131(4) 0.0404(9) Uiso 0.563(5) 1 d D . P B 1
C6 C 0.5900(7) 0.9399(6) 0.4938(4) 0.0404(9) Uiso 0.563(5) 1 d D . P B 1
H6 H 0.603377 0.947828 0.464170 0.048 Uiso 0.563(5) 1 calc R U P B 1
C7 C 0.5762(6) 1.0015(6) 0.5268(3) 0.0404(9) Uiso 0.563(5) 1 d D . P B 1
H7 H 0.578598 1.054042 0.519471 0.048 Uiso 0.563(5) 1 calc R U P B 1
C8 C 0.5602(5) 0.9771(6) 0.5671(3) 0.0404(9) Uiso 0.563(5) 1 d D . P B 1
H8 H 0.552812 1.008903 0.591962 0.048 Uiso 0.563(5) 1 calc R U P B 1
S2A S 0.4531(3) 0.7422(4) 0.5120(2) 0.0712(9) Uani 0.437(5) 1 d . . P B 2
S2E S 0.6687(5) 0.6156(6) 0.2502(3) 0.0520(5) Uani 0.172(4) 1 d D . P A 2
C7E C 0.5858(9) 0.610(2) 0.2444(15) 0.0551(10) Uiso 0.172(4) 1 d D U P A 2
C10E C 0.5722(14) 0.547(2) 0.2199(15) 0.0551(10) Uiso 0.172(4) 1 d D U P A 2
H10E H 0.532757 0.538291 0.204895 0.066 Uiso 0.172(4) 1 calc R U P A 2
C11E C 0.6296(16) 0.4937(16) 0.2202(14) 0.0551(10) Uiso 0.172(4) 1 d D U P A 2
H11E H 0.628103 0.441375 0.212366 0.066 Uiso 0.172(4) 1 calc R U P A 2
C12E C 0.6833(13) 0.5314(13) 0.2333(14) 0.0551(10) Uiso 0.172(4) 1 d D U P A 2
H12E H 0.725308 0.509863 0.232416 0.066 Uiso 0.172(4) 1 calc R U P A 2
S3 S 0.85303(15) 0.73924(17) 0.37716(14) 0.0428(9) Uani 0.606(8) 1 d D . P C 1
C9 C 0.7777(5) 0.7238(5) 0.3554(4) 0.023(2) Uiso 0.606(8) 1 d D . P C 1
C10 C 0.7656(9) 0.6482(9) 0.3561(8) 0.049(3) Uiso 0.606(8) 1 d D . P C 1
H10 H 0.725808 0.625853 0.347548 0.059 Uiso 0.606(8) 1 calc R U P C 1
C11 C 0.8229(7) 0.6039(7) 0.3721(5) 0.049(3) Uiso 0.606(8) 1 d D . P C 1
H11 H 0.825520 0.550014 0.373873 0.059 Uiso 0.606(8) 1 calc R U P C 1
C12 C 0.8711(7) 0.6539(7) 0.3838(5) 0.055(4) Uiso 0.606(8) 1 d D . P C 1
H12 H 0.911636 0.637775 0.394979 0.066 Uiso 0.606(8) 1 calc R U P C 1
S3A S 0.7550(3) 0.6337(4) 0.3513(3) 0.0556(18) Uani 0.394(8) 1 d D . P C 2
C9A C 0.7845(11) 0.7249(9) 0.3604(10) 0.049(3) Uiso 0.394(8) 1 d D . P C 2
C10A C 0.8466(11) 0.7199(11) 0.3747(10) 0.049(3) Uiso 0.394(8) 1 d D . P C 2
H10A H 0.874795 0.761697 0.379512 0.059 Uiso 0.394(8) 1 calc R U P C 2
C11A C 0.8639(7) 0.6348(10) 0.3818(6) 0.034(4) Uiso 0.394(8) 1 d D . P C 2
H11A H 0.903028 0.615646 0.393753 0.041 Uiso 0.394(8) 1 calc R U P C 2
C12A C 0.8129(6) 0.5928(8) 0.3678(5) 0.023(3) Uiso 0.394(8) 1 d D . P C 2
H12A H 0.814266 0.538754 0.368547 0.027 Uiso 0.394(8) 1 calc R U P C 2
P1 P 0.52525(7) 0.68327(8) 0.25855(4) 0.0342(3) Uani 1 1 d . . . . .
P2 P 0.59176(6) 0.77832(7) 0.48795(4) 0.0283(3) Uani 1 1 d . . . . .
P3 P 0.72792(6) 0.79964(7) 0.34065(5) 0.0289(3) Uani 1 1 d . . . . .
O1 O 0.54653(19) 0.7199(2) 0.30053(13) 0.0369(9) Uani 1 1 d . . . . .
O2 O 0.58816(17) 0.78926(19) 0.43886(11) 0.0283(7) Uani 1 1 d . . . . .
O3 O 0.65899(17) 0.7833(2) 0.35251(13) 0.0326(8) Uani 1 1 d . . . . .
O4 O 0.59061(17) 0.6476(2) 0.38469(12) 0.0315(8) Uani 1 1 d . . . . .
O5 O 0.49202(17) 0.6739(2) 0.40158(13) 0.0332(8) Uani 1 1 d . . . . .
O6 O 0.5294(2) 0.5601(2) 0.41337(16) 0.0478(10) Uani 1 1 d . . . . .
O7 O 0.43674(18) 0.7873(2) 0.34314(13) 0.0388(9) Uani 1 1 d . . . . .
O8 O 0.46002(18) 0.8358(3) 0.40618(14) 0.0405(9) Uani 1 1 d . . . . .
O9 O 0.36169(19) 0.8415(3) 0.38177(15) 0.0529(12) Uani 1 1 d . . . . .
O10 O 0.5382(2) 0.8911(2) 0.31978(14) 0.0445(10) Uani 1 1 d . . . . .
O11 O 0.5802(2) 0.9158(2) 0.38302(14) 0.0417(9) Uani 1 1 d . . . . .
O12 O 0.5509(3) 1.0087(3) 0.3415(2) 0.0672(16) Uani 1 1 d . . . . .
N1 N 0.5372(2) 0.6248(2) 0.40059(15) 0.0315(9) Uani 1 1 d . . . . .
N2 N 0.4174(2) 0.8219(3) 0.37739(16) 0.0357(10) Uani 1 1 d . . . . .
N3 N 0.5568(2) 0.9409(3) 0.34766(18) 0.0364(10) Uani 1 1 d . . . . .
C1B C 0.5120(4) 0.7531(5) 0.2159(3) 0.0613(14) Uiso 1 1 d . . . . .
C1D C 0.5803(8) 0.8620(5) 0.5188(4) 0.0404(9) Uiso 0.437(5) 1 d G . P B 2
C2D C 0.5901(7) 0.9272(6) 0.4937(3) 0.0404(9) Uiso 0.437(5) 1 d G . P B 2
H2D H 0.601939 0.923010 0.463433 0.048 Uiso 0.437(5) 1 calc R U P B 2
C3D C 0.5827(6) 0.9987(5) 0.5128(3) 0.0404(9) Uiso 0.437(5) 1 d G . P B 2
H3D H 0.589391 1.043255 0.495620 0.048 Uiso 0.437(5) 1 calc R U P B 2
C4D C 0.5654(5) 1.0049(5) 0.5570(3) 0.0404(9) Uiso 0.437(5) 1 d G . P B 2
H4D H 0.560334 1.053673 0.570111 0.048 Uiso 0.437(5) 1 calc R U P B 2
C5D C 0.5556(5) 0.9396(6) 0.5822(3) 0.0404(9) Uiso 0.437(5) 1 d G . P B 2
H5D H 0.543825 0.943848 0.612416 0.048 Uiso 0.437(5) 1 calc R U P B 2
C6D C 0.5631(7) 0.8682(5) 0.5631(4) 0.0404(9) Uiso 0.437(5) 1 d G . P B 2
H6D H 0.556372 0.823602 0.580229 0.048 Uiso 0.437(5) 1 calc R U P B 2
C2 C 0.4067(4) 0.6161(5) 0.2340(3) 0.0539(11) Uiso 0.828(4) 1 d . U P A 1
H2 H 0.407459 0.635575 0.204750 0.065 Uiso 0.828(4) 1 calc R U P A 1
C2B C 0.5299(4) 0.7426(4) 0.1721(2) 0.0532(16) Uiso 1 1 d . . . . .
H2B H 0.548678 0.695766 0.162954 0.064 Uiso 1 1 calc R U . . .
C3 C 0.3589(4) 0.5665(5) 0.2501(3) 0.0540(11) Uiso 0.828(4) 1 d . U P A 1
H3 H 0.324844 0.547229 0.232395 0.065 Uiso 0.828(4) 1 calc R U P A 1
C3B C 0.5205(4) 0.8003(5) 0.1419(3) 0.065(2) Uiso 1 1 d . . . . .
H3B H 0.533702 0.793038 0.112093 0.078 Uiso 1 1 calc R U . . .
C4 C 0.3662(5) 0.5493(5) 0.2932(3) 0.0541(11) Uiso 0.828(4) 1 d . U P A 1
H4 H 0.337065 0.518574 0.309591 0.065 Uiso 0.828(4) 1 calc R U P A 1
C4B C 0.4925(4) 0.8675(4) 0.1538(2) 0.0537(16) Uiso 1 1 d . . . . .
H4B H 0.485968 0.906549 0.132473 0.064 Uiso 1 1 calc R U . . .
C5A C 0.5301(8) 0.7163(8) 0.5097(5) 0.019(6) Uiso 0.437(5) 1 d . . P B 2
C5B C 0.4739(3) 0.8781(4) 0.1970(2) 0.0508(15) Uiso 1 1 d . . . . .
H5B H 0.454652 0.924891 0.205573 0.061 Uiso 1 1 calc R U . . .
C6A C 0.5397(5) 0.6178(6) 0.5234(4) 0.0191(12) Uiso 0.437(5) 1 d . . P B 2
H6A H 0.576693 0.586004 0.525136 0.023 Uiso 0.437(5) 1 calc R U P B 2
C6B C 0.4829(3) 0.8212(4) 0.2280(2) 0.0423(13) Uiso 1 1 d . . . . .
H6B H 0.469238 0.828736 0.257607 0.051 Uiso 1 1 calc R U . . .
C7A C 0.4693(8) 0.6025(8) 0.5313(5) 0.041(3) Uiso 0.437(5) 1 d . . P B 2
H7A H 0.455712 0.553310 0.540416 0.049 Uiso 0.437(5) 1 calc R U P B 2
C7B C 0.5826(3) 0.6172(4) 0.2375(3) 0.0551(10) Uiso 0.828(4) 1 d G . P A 1
C8B C 0.6461(3) 0.6415(3) 0.2335(3) 0.082(3) Uiso 0.828(4) 1 d G . P A 1
H8B H 0.657543 0.691882 0.241767 0.099 Uiso 0.828(4) 1 calc R U P A 1
C9B C 0.6929(2) 0.5919(3) 0.2176(2) 0.0613(14) Uiso 0.828(4) 1 d G . P A 1
H9B H 0.736260 0.608473 0.214905 0.074 Uiso 0.828(4) 1 calc R U P A 1
C10B C 0.6761(3) 0.5181(3) 0.2055(2) 0.0551(10) Uiso 0.828(4) 1 d G . P A 1
H10B H 0.708081 0.484276 0.194638 0.066 Uiso 0.828(4) 1 calc R U P A 1
C11B C 0.6126(3) 0.4939(3) 0.2095(2) 0.0551(10) Uiso 0.828(4) 1 d G . P A 1
H11B H 0.601185 0.443486 0.201234 0.066 Uiso 0.828(4) 1 calc R U P A 1
C12B C 0.5659(2) 0.5435(4) 0.2254(2) 0.0551(10) Uiso 0.828(4) 1 d G . P A 1
H12B H 0.522467 0.526895 0.228097 0.066 Uiso 0.828(4) 1 calc R U P A 1
C8A C 0.4278(7) 0.6553(9) 0.5257(5) 0.036(3) Uiso 0.437(5) 1 d . . P B 2
H8A H 0.383129 0.645190 0.529393 0.043 Uiso 0.437(5) 1 calc R U P B 2
C13B C 0.6689(3) 0.7408(3) 0.50177(19) 0.0363(12) Uiso 1 1 d . . . . .
C14B C 0.7039(3) 0.7524(4) 0.5442(2) 0.0509(15) Uiso 1 1 d . . . . .
H14B H 0.684582 0.783766 0.566035 0.061 Uiso 1 1 calc R U . . .
C15B C 0.7546(5) 0.7246(5) 0.5521(3) 0.079(3) Uiso 1 1 d . . . . .
H15B H 0.773168 0.732795 0.580393 0.095 Uiso 1 1 calc R U . . .
C16B C 0.7870(4) 0.6816(4) 0.5225(2) 0.0513(15) Uiso 1 1 d . . . . .
H16B H 0.827810 0.660906 0.530166 0.062 Uiso 1 1 calc R U . . .
C17B C 0.7618(3) 0.6679(4) 0.4822(2) 0.0442(13) Uiso 1 1 d . . . . .
H17B H 0.785461 0.638306 0.461506 0.053 Uiso 1 1 calc R U . . .
C18B C 0.7024(3) 0.6962(3) 0.4707(2) 0.0397(12) Uiso 1 1 d . . . . .
H18B H 0.684377 0.685917 0.442425 0.048 Uiso 1 1 calc R U . . .
C19B C 0.7586(3) 0.8816(3) 0.36818(17) 0.0338(11) Uiso 1 1 d . . . . .
C20 C 0.4710(4) 0.7341(4) 0.5057(4) 0.067(6) Uiso 0.563(5) 1 d G . P B 1
H20 H 0.460354 0.784074 0.496216 0.081 Uiso 0.563(5) 1 calc R U P B 1
C21 C 0.5350(4) 0.7109(4) 0.5069(4) 0.040(8) Uiso 0.563(5) 1 d G . P B 1
C22 C 0.5505(3) 0.6377(4) 0.5208(2) 0.0191(12) Uiso 0.563(5) 1 d G . P B 1
H22 H 0.594253 0.621876 0.521579 0.023 Uiso 0.563(5) 1 calc R U P B 1
C23 C 0.5020(4) 0.5878(4) 0.5336(3) 0.046(3) Uiso 0.563(5) 1 d G . P B 1
H23 H 0.512650 0.537808 0.543180 0.055 Uiso 0.563(5) 1 calc R U P B 1
C24 C 0.4380(3) 0.6110(5) 0.5325(3) 0.048(3) Uiso 0.563(5) 1 d G . P B 1
H24 H 0.404899 0.576872 0.541301 0.057 Uiso 0.563(5) 1 calc R U P B 1
C25 C 0.4225(3) 0.6841(6) 0.5186(3) 0.043(3) Uiso 0.563(5) 1 d G . P B 1
H25 H 0.378750 0.700004 0.517818 0.052 Uiso 0.563(5) 1 calc R U P B 1
C20B C 0.7398(3) 0.8949(3) 0.41247(19) 0.0387(12) Uiso 1 1 d . . . . .
H20B H 0.708030 0.863805 0.426073 0.046 Uiso 1 1 calc R U . . .
C21B C 0.7679(3) 0.9530(4) 0.4354(2) 0.0453(14) Uiso 1 1 d . . . . .
H21B H 0.754710 0.963747 0.464850 0.054 Uiso 1 1 calc R U . . .
C22B C 0.8152(3) 0.9960(4) 0.4159(2) 0.0481(15) Uiso 1 1 d . . . . .
H22B H 0.835404 1.035164 0.432504 0.058 Uiso 1 1 calc R U . . .
C23B C 0.8344(4) 0.9839(4) 0.3730(2) 0.0549(17) Uiso 1 1 d . . . . .
H23B H 0.867176 1.014630 0.360302 0.066 Uiso 1 1 calc R U . . .
C24B C 0.8071(3) 0.9298(3) 0.3496(2) 0.0414(13) Uiso 1 1 d . . . . .
H24B H 0.819804 0.922475 0.319775 0.050 Uiso 1 1 calc R U . . .
C25B C 0.7361(3) 0.8119(3) 0.28209(18) 0.0348(11) Uiso 1 1 d . . . . .
C26B C 0.6845(3) 0.8423(3) 0.2582(2) 0.0409(13) Uiso 1 1 d . . . . .
H26B H 0.646697 0.858642 0.273227 0.049 Uiso 1 1 calc R U . . .
C27B C 0.6886(4) 0.8483(4) 0.2130(2) 0.0542(16) Uiso 1 1 d . . . . .
H27B H 0.653337 0.868624 0.196785 0.065 Uiso 1 1 calc R U . . .
C28B C 0.7433(4) 0.8252(4) 0.1911(3) 0.0571(17) Uiso 1 1 d . . . . .
H28B H 0.745655 0.830147 0.159850 0.068 Uiso 1 1 calc R U . . .
C29B C 0.7937(4) 0.7957(4) 0.2135(3) 0.0562(17) Uiso 1 1 d . . . . .
H29B H 0.830976 0.780015 0.197667 0.067 Uiso 1 1 calc R U . . .
C30B C 0.7924(3) 0.7880(3) 0.2581(2) 0.0391(12) Uiso 1 1 d . . . . .
H30B H 0.828277 0.766971 0.273373 0.047 Uiso 1 1 calc R U . . .
C48 C 0.3987(7) 0.6352(12) 0.2378(6) 0.0539(11) Uiso 0.172(4) 1 d G . P A 2
H48 H 0.396798 0.671281 0.214437 0.065 Uiso 0.172(4) 1 calc R U P A 2
C43 C 0.3481(8) 0.5845(16) 0.2443(9) 0.0540(11) Uiso 0.172(4) 1 d G . P A 2
H43 H 0.311605 0.586067 0.225367 0.065 Uiso 0.172(4) 1 calc R U P A 2
C14 C 0.3510(10) 0.5317(13) 0.2784(10) 0.0541(11) Uiso 0.172(4) 1 d G . P A 2
H14 H 0.316382 0.497109 0.282858 0.065 Uiso 0.172(4) 1 calc R U P A 2
C13 C 0.4044(12) 0.5295(13) 0.3061(9) 0.066(12) Uiso 0.172(4) 1 d G . P A 2
H13 H 0.406352 0.493363 0.329419 0.079 Uiso 0.172(4) 1 calc R U P A 2
C28 C 0.4550(9) 0.5801(11) 0.2996(6) 0.0541(11) Uiso 0.172(4) 1 d G . P A 2
H28 H 0.491545 0.578575 0.318491 0.065 Uiso 0.172(4) 1 calc R U P A 2
C1A C 0.4522(3) 0.6329(4) 0.2654(2) 0.0417(13) Uiso 1 1 d G . . . .
C50 C 0.3624(5) 0.5613(6) 0.4247(4) 0.072(6) Uiso 0.5 1 d G . P D 1
H50 H 0.399931 0.591756 0.428123 0.086 Uiso 0.5 1 calc R U P D 1
C51 C 0.3022(6) 0.5911(5) 0.4349(4) 0.082(5) Uiso 0.5 1 d G . P D 1
H51 H 0.298538 0.641950 0.445289 0.098 Uiso 0.5 1 calc R U P D 1
C52 C 0.2474(5) 0.5465(7) 0.4299(4) 0.073(4) Uiso 0.5 1 d G . P D 1
H52 H 0.206217 0.566864 0.436867 0.087 Uiso 0.5 1 calc R U P D 1
C53 C 0.2528(5) 0.4721(7) 0.4147(4) 0.071(5) Uiso 0.5 1 d G . P D 1
H53 H 0.215288 0.441584 0.411280 0.085 Uiso 0.5 1 calc R U P D 1
C54 C 0.3130(6) 0.4423(5) 0.4045(4) 0.078(5) Uiso 0.5 1 d G . P D 1
H54 H 0.316680 0.391389 0.394114 0.094 Uiso 0.5 1 calc R U P D 1
C55 C 0.3678(5) 0.4869(7) 0.4095(4) 0.070(4) Uiso 0.5 1 d G . P D 1
H55 H 0.409002 0.466474 0.402535 0.084 Uiso 0.5 1 calc R U P D 1
C60 C 0.3500(5) 0.5512(8) 0.4270(4) 0.085(7) Uiso 0.5 1 d G . P E 2
H60 H 0.391184 0.548977 0.440554 0.102 Uiso 0.5 1 calc R U P E 2
C61 C 0.3351(5) 0.6106(6) 0.3984(4) 0.074(5) Uiso 0.5 1 d G . P E 2
H61 H 0.366142 0.648956 0.392398 0.089 Uiso 0.5 1 calc R U P E 2
C62 C 0.2748(5) 0.6138(5) 0.3785(4) 0.070(4) Uiso 0.5 1 d G . P E 2
H62 H 0.264611 0.654374 0.358921 0.085 Uiso 0.5 1 calc R U P E 2
C63 C 0.2293(4) 0.5576(6) 0.3872(3) 0.052(3) Uiso 0.5 1 d G . P E 2
H63 H 0.188123 0.559812 0.373599 0.063 Uiso 0.5 1 calc R U P E 2
C64 C 0.2442(5) 0.4982(6) 0.4158(4) 0.061(4) Uiso 0.5 1 d G . P E 2
H64 H 0.213164 0.459832 0.421755 0.073 Uiso 0.5 1 calc R U P E 2
C65 C 0.3045(6) 0.4950(7) 0.4357(4) 0.090(6) Uiso 0.5 1 d G . P E 2
H65 H 0.314694 0.454414 0.455233 0.108 Uiso 0.5 1 calc R U P E 2


_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
Er1 O1 2.296(4) . ?
Er1 O2 2.274(3) . ?
Er1 O3 2.269(3) . ?
Er1 O4 2.492(4) . ?
Er1 O5 2.446(4) . ?
Er1 O7 2.516(4) . ?
Er1 O8 2.445(4) . ?
Er1 O10 2.471(4) . ?
Er1 O11 2.514(4) . ?
Er1 N1 2.895(4) . ?
Er1 N2 2.911(4) . ?
Er1 N3 2.914(4) . ?
S1 C4 1.696(10) . ?
S1 C1A 1.718(6) . ?
S2 C5 1.730(11) . ?
S2 C8 1.619(11) . ?
C5 C6 1.361(13) . ?
C5 P2 1.810(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.498(13) . ?
C7 H7 0.9500 . ?
C7 C8 1.334(13) . ?
C8 H8 0.9500 . ?
S2A C5A 1.662(18) . ?
S2A C8A 1.667(17) . ?
S2E C7E 1.733(18) . ?
S2E C12E 1.594(17) . ?
C7E C10E 1.359(19) . ?
C7E P1 1.85(3) . ?
C10E H10E 0.9500 . ?
C10E C11E 1.52(2) . ?
C11E H11E 0.9500 . ?
C11E C12E 1.355(18) . ?
C12E H12E 0.9500 . ?
S3 C9 1.717(10) . ?
S3 C12 1.558(12) . ?
C9 C10 1.352(16) . ?
C9 P3 1.744(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.501(17) . ?
C11 H11 0.9500 . ?
C11 C12 1.376(15) . ?
C12 H12 0.9500 . ?
S3A C9A 1.738(16) . ?
S3A C12A 1.488(12) . ?
C9A C10A 1.363(19) . ?
C9A P3 1.860(18) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.551(18) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.358(15) . ?
C12A H12A 0.9500 . ?
P1 O1 1.491(4) . ?
P1 C1B 1.802(8) . ?
P1 C7B 1.780(5) . ?
P1 C1A 1.768(6) . ?
P2 O2 1.499(4) . ?
P2 C1D 1.757(8) . ?
P2 C5A 1.805(12) . ?
P2 C13B 1.781(6) . ?
P2 C21 1.766(6) . ?
P3 O3 1.502(4) . ?
P3 C19B 1.781(6) . ?
P3 C25B 1.793(6) . ?
O4 N1 1.272(6) . ?
O5 N1 1.275(6) . ?
O6 N1 1.211(6) . ?
O7 N2 1.267(6) . ?
O8 N2 1.266(6) . ?
O9 N2 1.213(6) . ?
O10 N3 1.274(7) . ?
O11 N3 1.255(6) . ?
O12 N3 1.212(6) . ?
C1B C2B 1.389(11) . ?
C1B C6B 1.388(10) . ?
C1D C2D 1.3900 . ?
C1D C6D 1.3900 . ?
C2D H2D 0.9500 . ?
C2D C3D 1.3900 . ?
C3D H3D 0.9500 . ?
C3D C4D 1.3900 . ?
C4D H4D 0.9500 . ?
C4D C5D 1.3900 . ?
C5D H5D 0.9500 . ?
C5D C6D 1.3900 . ?
C6D H6D 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.407(12) . ?
C2 C1A 1.371(11) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.379(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.346(13) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.364(11) . ?
C4 H4 0.9500 . ?
C4B H4B 0.9500 . ?
C4B C5B 1.375(10) . ?
C5A C6A 1.791(18) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.384(9) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.50(2) . ?
C6B H6B 0.9500 . ?
C7A H7A 0.9500 . ?
C7A C8A 1.28(2) . ?
C7B C8B 1.3900 . ?
C7B C12B 1.3900 . ?
C8B H8B 0.9500 . ?
C8B C9B 1.3900 . ?
C9B H9B 0.9500 . ?
C9B C10B 1.3900 . ?
C10B H10B 0.9500 . ?
C10B C11B 1.3900 . ?
C11B H11B 0.9500 . ?
C11B C12B 1.3900 . ?
C12B H12B 0.9500 . ?
C8A H8A 0.9500 . ?
C13B C14B 1.488(9) . ?
C13B C18B 1.408(8) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.185(12) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.350(12) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.349(9) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.375(9) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.415(8) . ?
C19B C24B 1.429(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.3900 . ?
C20 C25 1.3900 . ?
C21 C22 1.3900 . ?
C22 H22 0.9500 . ?
C22 C23 1.3900 . ?
C23 H23 0.9500 . ?
C23 C24 1.3900 . ?
C24 H24 0.9500 . ?
C24 C25 1.3900 . ?
C25 H25 0.9500 . ?
C20B H20B 0.9500 . ?
C20B C21B 1.365(9) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.373(9) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.372(10) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.314(10) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.398(8) . ?
C25B C30B 1.438(8) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.375(9) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.377(10) . ?
C28B H28B 0.9500 . ?
C28B C29B 1.351(11) . ?
C29B H29B 0.9500 . ?
C29B C30B 1.358(10) . ?
C30B H30B 0.9500 . ?
C48 H48 0.9500 . ?
C48 C43 1.3900 . ?
C48 C1A 1.3900 . ?
C43 H43 0.9500 . ?
C43 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C28 1.3900 . ?
C28 H28 0.9500 . ?
C28 C1A 1.3900 . ?
C50 H50 0.9500 . ?
C50 C51 1.3900 . ?
C50 C55 1.3900 . ?
C51 H51 0.9500 . ?
C51 C52 1.3900 . ?
C52 H52 0.9500 . ?
C52 C53 1.3900 . ?
C53 H53 0.9500 . ?
C53 C54 1.3900 . ?
C54 H54 0.9500 . ?
C54 C55 1.3900 . ?
C55 H55 0.9500 . ?
C60 H60 0.9500 . ?
C60 C61 1.3900 . ?
C60 C65 1.3900 . ?
C61 H61 0.9500 . ?
C61 C62 1.3900 . ?
C62 H62 0.9500 . ?
C62 C63 1.3900 . ?
C63 H63 0.9500 . ?
C63 C64 1.3900 . ?
C64 H64 0.9500 . ?
C64 C65 1.3900 . ?
C65 H65 0.9500 . ?

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
O1 Er1 O4 77.14(13) . . ?
O1 Er1 O5 90.14(14) . . ?
O1 Er1 O7 73.17(14) . . ?
O1 Er1 O8 124.34(14) . . ?
O1 Er1 O10 80.00(14) . . ?
O1 Er1 O11 127.06(14) . . ?
O1 Er1 N1 82.81(14) . . ?
O1 Er1 N2 98.86(14) . . ?
O1 Er1 N3 104.65(15) . . ?
O2 Er1 O1 153.01(13) . . ?
O2 Er1 O4 77.26(12) . . ?
O2 Er1 O5 80.73(13) . . ?
O2 Er1 O7 126.25(13) . . ?
O2 Er1 O8 77.39(13) . . ?
O2 Er1 O10 122.12(13) . . ?
O2 Er1 O11 71.28(13) . . ?
O2 Er1 N1 77.93(12) . . ?
O2 Er1 N2 101.83(13) . . ?
O2 Er1 N3 96.39(13) . . ?
O3 Er1 O1 83.06(14) . . ?
O3 Er1 O2 82.64(13) . . ?
O3 Er1 O4 76.12(12) . . ?
O3 Er1 O5 127.63(13) . . ?
O3 Er1 O7 149.97(14) . . ?
O3 Er1 O8 148.06(14) . . ?
O3 Er1 O10 87.90(15) . . ?
O3 Er1 O11 77.20(14) . . ?
O3 Er1 N1 101.94(13) . . ?
O3 Er1 N2 161.88(14) . . ?
O3 Er1 N3 83.70(13) . . ?
O4 Er1 O7 114.83(13) . . ?
O4 Er1 O11 140.81(13) . . ?
O4 Er1 N1 25.96(12) . . ?
O4 Er1 N2 121.93(13) . . ?
O4 Er1 N3 159.42(12) . . ?
O5 Er1 O4 51.85(11) . . ?
O5 Er1 O7 71.52(13) . . ?
O5 Er1 O10 141.88(13) . . ?
O5 Er1 O11 139.92(13) . . ?
O5 Er1 N1 25.90(12) . . ?
O5 Er1 N2 70.47(13) . . ?
O5 Er1 N3 147.27(13) . . ?
O7 Er1 N1 93.16(13) . . ?
O7 Er1 N2 25.70(13) . . ?
O7 Er1 N3 84.84(13) . . ?
O8 Er1 O4 122.28(14) . . ?
O8 Er1 O5 73.40(14) . . ?
O8 Er1 O7 51.18(13) . . ?
O8 Er1 O10 82.06(16) . . ?
O8 Er1 O11 72.92(15) . . ?
O8 Er1 N1 97.97(14) . . ?
O8 Er1 N2 25.48(13) . . ?
O8 Er1 N3 74.16(15) . . ?
O10 Er1 O4 153.44(14) . . ?
O10 Er1 O7 70.38(14) . . ?
O10 Er1 O11 50.99(13) . . ?
O10 Er1 N1 159.00(13) . . ?
O10 Er1 N2 74.80(14) . . ?
O10 Er1 N3 25.74(14) . . ?
O11 Er1 O7 102.60(14) . . ?
O11 Er1 N1 149.07(13) . . ?
O11 Er1 N2 87.54(14) . . ?
O11 Er1 N3 25.40(14) . . ?
N1 Er1 N2 96.16(13) . . ?
N1 Er1 N3 171.27(14) . . ?
N2 Er1 N3 78.38(13) . . ?
C4 S1 C1A 92.2(4) . . ?
C8 S2 C5 97.2(5) . . ?
S2 C5 P2 124.5(6) . . ?
C6 C5 S2 108.6(7) . . ?
C6 C5 P2 126.9(8) . . ?
C5 C6 H6 125.4 . . ?
C5 C6 C7 109.3(9) . . ?
C7 C6 H6 125.4 . . ?
C6 C7 H7 122.5 . . ?
C8 C7 C6 115.0(9) . . ?
C8 C7 H7 122.5 . . ?
S2 C8 H8 125.2 . . ?
C7 C8 S2 109.6(8) . . ?
C7 C8 H8 125.2 . . ?
C5A S2A C8A 93.7(7) . . ?
C12E S2E C7E 96.1(11) . . ?
S2E C7E P1 127.9(18) . . ?
C10E C7E S2E 107.8(15) . . ?
C10E C7E P1 123.3(18) . . ?
C7E C10E H10E 125.1 . . ?
C7E C10E C11E 109.7(18) . . ?
C11E C10E H10E 125.1 . . ?
C10E C11E H11E 124.9 . . ?
C12E C11E C10E 110.2(17) . . ?
C12E C11E H11E 124.9 . . ?
S2E C12E H12E 123.5 . . ?
C11E C12E S2E 112.9(15) . . ?
C11E C12E H12E 123.5 . . ?
C12 S3 C9 96.7(6) . . ?
S3 C9 P3 121.2(5) . . ?
C10 C9 S3 108.6(8) . . ?
C10 C9 P3 130.1(10) . . ?
C9 C10 H10 124.3 . . ?
C9 C10 C11 111.5(12) . . ?
C11 C10 H10 124.3 . . ?
C10 C11 H11 125.4 . . ?
C12 C11 C10 109.2(12) . . ?
C12 C11 H11 125.4 . . ?
S3 C12 H12 123.0 . . ?
C11 C12 S3 113.9(10) . . ?
C11 C12 H12 123.1 . . ?
C12A S3A C9A 96.1(8) . . ?
S3A C9A P3 112.1(11) . . ?
C10A C9A S3A 108.9(12) . . ?
C10A C9A P3 138.2(14) . . ?
C9A C10A H10A 125.5 . . ?
C9A C10A C11A 109.0(14) . . ?
C11A C10A H10A 125.5 . . ?
C10A C11A H11A 126.3 . . ?
C12A C11A C10A 107.4(12) . . ?
C12A C11A H11A 126.3 . . ?
S3A C12A H12A 120.9 . . ?
C11A C12A S3A 118.3(11) . . ?
C11A C12A H12A 120.9 . . ?
O1 P1 C7E 107.2(11) . . ?
O1 P1 C1B 111.2(3) . . ?
O1 P1 C7B 112.9(3) . . ?
O1 P1 C1A 111.7(3) . . ?
C1B P1 C7E 114.3(16) . . ?
C7B P1 C1B 106.8(4) . . ?
C1A P1 C7E 105.3(10) . . ?
C1A P1 C1B 107.1(3) . . ?
C1A P1 C7B 106.9(3) . . ?
O2 P2 C5 107.2(4) . . ?
O2 P2 C1D 114.3(4) . . ?
O2 P2 C5A 113.8(5) . . ?
O2 P2 C13B 108.9(2) . . ?
O2 P2 C21 111.9(4) . . ?
C1D P2 C5A 102.4(8) . . ?
C1D P2 C13B 107.8(6) . . ?
C13B P2 C5 110.6(5) . . ?
C13B P2 C5A 109.2(5) . . ?
C21 P2 C5 112.2(5) . . ?
C21 P2 C13B 106.0(3) . . ?
C9 P3 C19B 106.6(4) . . ?
C9 P3 C25B 106.8(5) . . ?
O3 P3 C9 111.0(4) . . ?
O3 P3 C9A 112.9(8) . . ?
O3 P3 C19B 112.5(2) . . ?
O3 P3 C25B 110.4(2) . . ?
C19B P3 C9A 101.2(6) . . ?
C19B P3 C25B 109.3(3) . . ?
C25B P3 C9A 110.0(10) . . ?
P1 O1 Er1 165.7(3) . . ?
P2 O2 Er1 159.7(2) . . ?
P3 O3 Er1 170.7(2) . . ?
N1 O4 Er1 95.0(3) . . ?
N1 O5 Er1 97.2(3) . . ?
N2 O7 Er1 94.8(3) . . ?
N2 O8 Er1 98.3(3) . . ?
N3 O10 Er1 96.9(3) . . ?
N3 O11 Er1 95.4(3) . . ?
O4 N1 Er1 59.0(2) . . ?
O4 N1 O5 116.0(4) . . ?
O5 N1 Er1 56.9(2) . . ?
O6 N1 Er1 178.1(4) . . ?
O6 N1 O4 122.1(5) . . ?
O6 N1 O5 121.9(5) . . ?
O7 N2 Er1 59.5(2) . . ?
O8 N2 Er1 56.2(2) . . ?
O8 N2 O7 115.7(4) . . ?
O9 N2 Er1 178.4(5) . . ?
O9 N2 O7 121.9(5) . . ?
O9 N2 O8 122.5(5) . . ?
O10 N3 Er1 57.4(3) . . ?
O11 N3 Er1 59.2(3) . . ?
O11 N3 O10 116.1(4) . . ?
O12 N3 Er1 171.7(5) . . ?
O12 N3 O10 122.8(5) . . ?
O12 N3 O11 121.1(5) . . ?
C2B C1B P1 123.5(6) . . ?
C6B C1B P1 117.6(6) . . ?
C6B C1B C2B 118.8(7) . . ?
C2D C1D P2 112.3(6) . . ?
C2D C1D C6D 120.0 . . ?
C6D C1D P2 127.7(6) . . ?
C1D C2D H2D 120.0 . . ?
C3D C2D C1D 120.0 . . ?
C3D C2D H2D 120.0 . . ?
C2D C3D H3D 120.0 . . ?
C4D C3D C2D 120.0 . . ?
C4D C3D H3D 120.0 . . ?
C3D C4D H4D 120.0 . . ?
C3D C4D C5D 120.0 . . ?
C5D C4D H4D 120.0 . . ?
C4D C5D H5D 120.0 . . ?
C4D C5D C6D 120.0 . . ?
C6D C5D H5D 120.0 . . ?
C1D C6D H6D 120.0 . . ?
C5D C6D C1D 120.0 . . ?
C5D C6D H6D 120.0 . . ?
C3 C2 H2 123.9 . . ?
C1A C2 H2 123.9 . . ?
C1A C2 C3 112.3(8) . . ?
C1B C2B H2B 120.1 . . ?
C3B C2B C1B 119.7(8) . . ?
C3B C2B H2B 120.1 . . ?
C2 C3 H3 123.4 . . ?
C4 C3 C2 113.2(9) . . ?
C4 C3 H3 123.4 . . ?
C2B C3B H3B 119.3 . . ?
C4B C3B C2B 121.5(8) . . ?
C4B C3B H3B 119.3 . . ?
S1 C4 H4 124.1 . . ?
C3 C4 S1 111.7(7) . . ?
C3 C4 H4 124.1 . . ?
C3B C4B H4B 120.4 . . ?
C3B C4B C5B 119.1(7) . . ?
C5B C4B H4B 120.4 . . ?
S2A C5A P2 122.1(8) . . ?
S2A C5A C6A 111.2(7) . . ?
C6A C5A P2 126.0(11) . . ?
C4B C5B H5B 119.7 . . ?
C4B C5B C6B 120.6(7) . . ?
C6B C5B H5B 119.7 . . ?
C5A C6A H6A 132.1 . . ?
C7A C6A C5A 95.8(9) . . ?
C7A C6A H6A 132.1 . . ?
C1B C6B H6B 119.9 . . ?
C5B C6B C1B 120.2(7) . . ?
C5B C6B H6B 119.9 . . ?
C6A C7A H7A 119.8 . . ?
C8A C7A C6A 120.4(13) . . ?
C8A C7A H7A 119.8 . . ?
C8B C7B P1 117.7(4) . . ?
C8B C7B C12B 120.0 . . ?
C12B C7B P1 122.3(4) . . ?
C7B C8B H8B 120.0 . . ?
C9B C8B C7B 120.0 . . ?
C9B C8B H8B 120.0 . . ?
C8B C9B H9B 120.0 . . ?
C10B C9B C8B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C11B C10B C9B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C12B C11B C10B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C7B C12B H12B 120.0 . . ?
C11B C12B C7B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
S2A C8A H8A 120.5 . . ?
C7A C8A S2A 118.9(12) . . ?
C7A C8A H8A 120.5 . . ?
C14B C13B P2 126.2(5) . . ?
C18B C13B P2 119.5(4) . . ?
C18B C13B C14B 114.3(5) . . ?
C13B C14B H14B 118.3 . . ?
C15B C14B C13B 123.5(8) . . ?
C15B C14B H14B 118.3 . . ?
C14B C15B H15B 118.7 . . ?
C14B C15B C16B 122.6(10) . . ?
C16B C15B H15B 118.7 . . ?
C15B C16B H16B 119.8 . . ?
C17B C16B C15B 120.4(8) . . ?
C17B C16B H16B 119.8 . . ?
C16B C17B H17B 119.6 . . ?
C16B C17B C18B 120.8(6) . . ?
C18B C17B H17B 119.6 . . ?
C13B C18B H18B 120.8 . . ?
C17B C18B C13B 118.3(6) . . ?
C17B C18B H18B 120.8 . . ?
C20B C19B P3 118.6(4) . . ?
C20B C19B C24B 117.9(5) . . ?
C24B C19B P3 123.1(4) . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C25 120.0 . . ?
C25 C20 H20 120.0 . . ?
C20 C21 P2 115.7(5) . . ?
C20 C21 C22 120.0 . . ?
C22 C21 P2 124.3(5) . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C20 C25 H25 120.0 . . ?
C24 C25 C20 120.0 . . ?
C24 C25 H25 120.0 . . ?
C19B C20B H20B 120.4 . . ?
C21B C20B C19B 119.2(6) . . ?
C21B C20B H20B 120.4 . . ?
C20B C21B H21B 120.1 . . ?
C20B C21B C22B 119.8(6) . . ?
C22B C21B H21B 120.1 . . ?
C21B C22B H22B 119.0 . . ?
C23B C22B C21B 122.0(7) . . ?
C23B C22B H22B 119.0 . . ?
C22B C23B H23B 120.2 . . ?
C24B C23B C22B 119.7(7) . . ?
C24B C23B H23B 120.2 . . ?
C19B C24B H24B 119.3 . . ?
C23B C24B C19B 121.4(6) . . ?
C23B C24B H24B 119.3 . . ?
C26B C25B P3 118.9(4) . . ?
C26B C25B C30B 118.3(5) . . ?
C30B C25B P3 122.7(4) . . ?
C25B C26B H26B 120.1 . . ?
C27B C26B C25B 119.7(6) . . ?
C27B C26B H26B 120.1 . . ?
C26B C27B H27B 119.7 . . ?
C26B C27B C28B 120.5(7) . . ?
C28B C27B H27B 119.7 . . ?
C27B C28B H28B 119.6 . . ?
C29B C28B C27B 120.7(7) . . ?
C29B C28B H28B 119.6 . . ?
C28B C29B H29B 119.3 . . ?
C28B C29B C30B 121.5(7) . . ?
C30B C29B H29B 119.3 . . ?
C25B C30B H30B 120.4 . . ?
C29B C30B C25B 119.2(6) . . ?
C29B C30B H30B 120.4 . . ?
C43 C48 H48 120.0 . . ?
C43 C48 C1A 120.0 . . ?
C1A C48 H48 120.0 . . ?
C48 C43 H43 120.0 . . ?
C14 C43 C48 120.0 . . ?
C14 C43 H43 120.0 . . ?
C43 C14 H14 120.0 . . ?
C13 C14 C43 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C28 120.0 . . ?
C28 C13 H13 120.0 . . ?
C13 C28 H28 120.0 . . ?
C13 C28 C1A 120.0 . . ?
C1A C28 H28 120.0 . . ?
S1 C1A P1 121.1(4) . . ?
C2 C1A S1 110.5(6) . . ?
C2 C1A P1 128.1(6) . . ?
C48 C1A P1 126.8(7) . . ?
C28 C1A P1 112.7(7) . . ?
C28 C1A C48 120.0 . . ?
C51 C50 H50 120.0 . . ?
C51 C50 C55 120.0 . . ?
C55 C50 H50 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.0 . . ?
C55 C54 H54 120.0 . . ?
C50 C55 H55 120.0 . . ?
C54 C55 C50 120.0 . . ?
C54 C55 H55 120.0 . . ?
C61 C60 H60 120.0 . . ?
C61 C60 C65 120.0 . . ?
C65 C60 H60 120.0 . . ?
C60 C61 H61 120.0 . . ?
C62 C61 C60 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C63 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 120.0 . . ?
C63 C64 C65 120.0 . . ?
C65 C64 H64 120.0 . . ?
C60 C65 H65 120.0 . . ?
C64 C65 C60 120.0 . . ?
C64 C65 H65 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Er1 O4 N1 O5 -0.7(4) . . . . ?
Er1 O4 N1 O6 178.2(5) . . . . ?
Er1 O5 N1 O4 0.7(4) . . . . ?
Er1 O5 N1 O6 -178.2(5) . . . . ?
Er1 O7 N2 O8 0.0(5) . . . . ?
Er1 O7 N2 O9 178.9(5) . . . . ?
Er1 O8 N2 O7 0.0(5) . . . . ?
Er1 O8 N2 O9 -178.9(5) . . . . ?
Er1 O10 N3 O11 8.0(5) . . . . ?
Er1 O10 N3 O12 -170.1(5) . . . . ?
Er1 O11 N3 O10 -7.9(5) . . . . ?
Er1 O11 N3 O12 170.3(5) . . . . ?
S2 C5 C6 C7 0.8(12) . . . . ?
S2 C5 P2 O2 158.5(8) . . . . ?
S2 C5 P2 C13B -82.9(10) . . . . ?
S2 C5 P2 C21 35.2(11) . . . . ?
C5 S2 C8 C7 4.2(10) . . . . ?
C5 C6 C7 C8 2.3(14) . . . . ?
C5 P2 O2 Er1 -116.5(8) . . . . ?
C5 P2 C13B C14B 33.7(7) . . . . ?
C5 P2 C13B C18B -145.6(6) . . . . ?
C5 P2 C21 C20 49.5(6) . . . . ?
C5 P2 C21 C22 -132.7(8) . . . . ?
C6 C5 P2 O2 -21.9(13) . . . . ?
C6 C5 P2 C13B 96.7(12) . . . . ?
C6 C5 P2 C21 -145.2(11) . . . . ?
C6 C7 C8 S2 -4.4(13) . . . . ?
C8 S2 C5 C6 -2.9(10) . . . . ?
C8 S2 C5 P2 176.7(10) . . . . ?
S2A C5A C6A C7A -0.1(11) . . . . ?
S2E C7E C10E C11E 19(5) . . . . ?
S2E C7E P1 O1 -39(4) . . . . ?
S2E C7E P1 C1B 85(3) . . . . ?
S2E C7E P1 C1A -158(3) . . . . ?
C7E S2E C12E C11E 3(4) . . . . ?
C7E C10E C11E C12E -18(5) . . . . ?
C7E P1 O1 Er1 -147.2(17) . . . . ?
C7E P1 C1B C2B 17.9(12) . . . . ?
C7E P1 C1B C6B -161.2(10) . . . . ?
C7E P1 C1A C48 -110(2) . . . . ?
C7E P1 C1A C28 61.7(19) . . . . ?
C10E C7E P1 O1 154(4) . . . . ?
C10E C7E P1 C1B -83(4) . . . . ?
C10E C7E P1 C1A 34(4) . . . . ?
C10E C11E C12E S2E 8(5) . . . . ?
C12E S2E C7E C10E -13(4) . . . . ?
C12E S2E C7E P1 178(3) . . . . ?
S3 C9 C10 C11 -4(2) . . . . ?
S3 C9 P3 O3 -140.9(7) . . . . ?
S3 C9 P3 C19B -18.1(10) . . . . ?
S3 C9 P3 C25B 98.7(8) . . . . ?
C9 S3 C12 C11 -2.0(14) . . . . ?
C9 C10 C11 C12 3(2) . . . . ?
C9 P3 C19B C20B -83.9(7) . . . . ?
C9 P3 C19B C24B 88.5(7) . . . . ?
C9 P3 C25B C26B 151.8(5) . . . . ?
C9 P3 C25B C30B -24.7(6) . . . . ?
C10 C9 P3 O3 33.1(19) . . . . ?
C10 C9 P3 C19B 155.9(17) . . . . ?
C10 C9 P3 C25B -87.3(18) . . . . ?
C10 C11 C12 S3 0(2) . . . . ?
C12 S3 C9 C10 3.8(15) . . . . ?
C12 S3 C9 P3 178.9(10) . . . . ?
S3A C9A C10A C11A -6(3) . . . . ?
S3A C9A P3 O3 43.3(19) . . . . ?
S3A C9A P3 C19B 163.8(14) . . . . ?
S3A C9A P3 C25B -80.6(17) . . . . ?
C9A S3A C12A C11A -1.4(19) . . . . ?
C9A C10A C11A C12A 5(3) . . . . ?
C9A P3 C19B C20B -82.9(11) . . . . ?
C9A P3 C19B C24B 89.5(11) . . . . ?
C9A P3 C25B C26B 156.4(8) . . . . ?
C9A P3 C25B C30B -20.1(8) . . . . ?
C10A C9A P3 O3 -148(4) . . . . ?
C10A C9A P3 C19B -28(4) . . . . ?
C10A C9A P3 C25B 88(4) . . . . ?
C10A C11A C12A S3A -2(2) . . . . ?
C12A S3A C9A C10A 5(3) . . . . ?
C12A S3A C9A P3 176.4(16) . . . . ?
P1 C7E C10E C11E -172(3) . . . . ?
P1 C1B C2B C3B -177.3(6) . . . . ?
P1 C1B C6B C5B 177.4(5) . . . . ?
P1 C7B C8B C9B 179.5(5) . . . . ?
P1 C7B C12B C11B -179.5(6) . . . . ?
P2 C5 C6 C7 -178.8(11) . . . . ?
P2 C1D C2D C3D 179.6(11) . . . . ?
P2 C1D C6D C5D -179.5(13) . . . . ?
P2 C5A C6A C7A -171.1(12) . . . . ?
P2 C13B C14B C15B 178.1(7) . . . . ?
P2 C13B C18B C17B -179.9(5) . . . . ?
P2 C21 C22 C23 -177.7(9) . . . . ?
P3 C9 C10 C11 -178.8(12) . . . . ?
P3 C9A C10A C11A -175(3) . . . . ?
P3 C19B C20B C21B 173.4(5) . . . . ?
P3 C19B C24B C23B -171.2(5) . . . . ?
P3 C25B C26B C27B -176.5(5) . . . . ?
P3 C25B C30B C29B 176.7(5) . . . . ?
O1 P1 C1B C2B 139.5(7) . . . . ?
O1 P1 C1B C6B -39.7(7) . . . . ?
O1 P1 C7B C8B -50.3(5) . . . . ?
O1 P1 C7B C12B 129.2(4) . . . . ?
O1 P1 C1A S1 -32.8(5) . . . . ?
O1 P1 C1A C2 154.4(7) . . . . ?
O1 P1 C1A C48 133.9(13) . . . . ?
O1 P1 C1A C28 -54.3(12) . . . . ?
O2 P2 C1D C2D -19.2(8) . . . . ?
O2 P2 C1D C6D 160.4(7) . . . . ?
O2 P2 C5A S2A -70.7(12) . . . . ?
O2 P2 C5A C6A 99.4(9) . . . . ?
O2 P2 C13B C14B 151.2(5) . . . . ?
O2 P2 C13B C18B -28.1(5) . . . . ?
O2 P2 C21 C20 -71.1(4) . . . . ?
O2 P2 C21 C22 106.7(6) . . . . ?
O3 P3 C19B C20B 37.9(5) . . . . ?
O3 P3 C19B C24B -149.7(5) . . . . ?
O3 P3 C25B C26B 31.0(5) . . . . ?
O3 P3 C25B C30B -145.5(5) . . . . ?
C1B P1 O1 Er1 87.2(11) . . . . ?
C1B P1 C7B C8B 72.2(5) . . . . ?
C1B P1 C7B C12B -108.3(5) . . . . ?
C1B P1 C1A S1 -154.8(4) . . . . ?
C1B P1 C1A C2 32.4(8) . . . . ?
C1B P1 C1A C48 11.9(14) . . . . ?
C1B P1 C1A C28 -176.3(12) . . . . ?
C1B C2B C3B C4B -1.3(13) . . . . ?
C1D P2 O2 Er1 -115.4(8) . . . . ?
C1D P2 C5A S2A 53.3(12) . . . . ?
C1D P2 C5A C6A -136.6(11) . . . . ?
C1D P2 C13B C14B 26.6(7) . . . . ?
C1D P2 C13B C18B -152.7(6) . . . . ?
C1D C2D C3D C4D 0.0 . . . . ?
C2D C1D C6D C5D 0.0 . . . . ?
C2D C3D C4D C5D 0.0 . . . . ?
C3D C4D C5D C6D 0.0 . . . . ?
C4D C5D C6D C1D 0.0 . . . . ?
C6D C1D C2D C3D 0.0 . . . . ?
C2 C3 C4 S1 -3.1(10) . . . . ?
C2B C1B C6B C5B -1.8(11) . . . . ?
C2B C3B C4B C5B 0.6(12) . . . . ?
C3 C2 C1A S1 -1.4(9) . . . . ?
C3 C2 C1A P1 172.1(6) . . . . ?
C3B C4B C5B C6B -0.4(11) . . . . ?
C4 S1 C1A P1 -174.3(5) . . . . ?
C4 S1 C1A C2 -0.3(6) . . . . ?
C4B C5B C6B C1B 1.1(11) . . . . ?
C5A S2A C8A C7A 2.2(14) . . . . ?
C5A P2 O2 Er1 1.8(10) . . . . ?
C5A P2 C1D C2D -142.7(7) . . . . ?
C5A P2 C1D C6D 36.8(10) . . . . ?
C5A P2 C13B C14B -83.9(8) . . . . ?
C5A P2 C13B C18B 96.7(8) . . . . ?
C5A C6A C7A C8A 1.7(15) . . . . ?
C6A C7A C8A S2A -2.8(19) . . . . ?
C6B C1B C2B C3B 1.9(12) . . . . ?
C7B P1 O1 Er1 -152.8(10) . . . . ?
C7B P1 C1B C2B 16.0(8) . . . . ?
C7B P1 C1B C6B -163.2(6) . . . . ?
C7B P1 C1A S1 91.1(5) . . . . ?
C7B P1 C1A C2 -81.8(8) . . . . ?
C7B C8B C9B C10B 0.0 . . . . ?
C8B C7B C12B C11B 0.0 . . . . ?
C8B C9B C10B C11B 0.0 . . . . ?
C9B C10B C11B C12B 0.0 . . . . ?
C10B C11B C12B C7B 0.0 . . . . ?
C12B C7B C8B C9B 0.0 . . . . ?
C8A S2A C5A P2 170.4(11) . . . . ?
C8A S2A C5A C6A -1.0(10) . . . . ?
C13B P2 O2 Er1 123.9(6) . . . . ?
C13B P2 C1D C2D 102.1(6) . . . . ?
C13B P2 C1D C6D -78.3(9) . . . . ?
C13B P2 C5A S2A 167.4(9) . . . . ?
C13B P2 C5A C6A -22.5(12) . . . . ?
C13B P2 C21 C20 170.3(4) . . . . ?
C13B P2 C21 C22 -12.0(8) . . . . ?
C13B C14B C15B C16B 2.6(15) . . . . ?
C14B C13B C18B C17B 0.7(8) . . . . ?
C14B C15B C16B C17B -0.8(14) . . . . ?
C15B C16B C17B C18B -1.1(11) . . . . ?
C16B C17B C18B C13B 0.9(10) . . . . ?
C18B C13B C14B C15B -2.5(11) . . . . ?
C19B P3 C25B C26B -93.3(5) . . . . ?
C19B P3 C25B C30B 90.2(5) . . . . ?
C19B C20B C21B C22B -2.2(9) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 P2 O2 Er1 7.0(7) . . . . ?
C21 P2 C13B C14B -88.2(7) . . . . ?
C21 P2 C13B C18B 92.5(6) . . . . ?
C21 C20 C25 C24 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C20 0.0 . . . . ?
C25 C20 C21 P2 177.9(8) . . . . ?
C25 C20 C21 C22 0.0 . . . . ?
C20B C19B C24B C23B 1.2(9) . . . . ?
C20B C21B C22B C23B 2.0(10) . . . . ?
C21B C22B C23B C24B -0.2(11) . . . . ?
C22B C23B C24B C19B -1.4(11) . . . . ?
C24B C19B C20B C21B 0.6(9) . . . . ?
C25B P3 C19B C20B 161.0(4) . . . . ?
C25B P3 C19B C24B -26.6(6) . . . . ?
C25B C26B C27B C28B -0.5(10) . . . . ?
C26B C25B C30B C29B 0.2(9) . . . . ?
C26B C27B C28B C29B 0.5(12) . . . . ?
C27B C28B C29B C30B -0.2(12) . . . . ?
C28B C29B C30B C25B -0.1(11) . . . . ?
C30B C25B C26B C27B 0.1(9) . . . . ?
C48 C43 C14 C13 0.0 . . . . ?
C43 C48 C1A P1 171.2(9) . . . . ?
C43 C48 C1A C28 0.0 . . . . ?
C43 C14 C13 C28 0.0 . . . . ?
C14 C13 C28 C1A 0.0 . . . . ?
C13 C28 C1A P1 -172.4(8) . . . . ?
C13 C28 C1A C48 0.0 . . . . ?
C1A S1 C4 C3 1.9(7) . . . . ?
C1A P1 O1 Er1 -32.4(11) . . . . ?
C1A P1 C1B C2B -98.2(7) . . . . ?
C1A P1 C1B C6B 82.6(7) . . . . ?
C1A P1 C7B C8B -173.5(4) . . . . ?
C1A P1 C7B C12B 6.0(5) . . . . ?
C1A C2 C3 C4 2.9(11) . . . . ?
C1A C48 C43 C14 0.0 . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C50 C55 C54 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C53 C54 C55 C50 0.0 . . . . ?
C55 C50 C51 C52 0.0 . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
C61 C60 C65 C64 0.0 . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C60 0.0 . . . . ?
C65 C60 C61 C62 0.0 . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a nylon loop with paratone oil'
_olex2_submission_original_sample_id Hannah-Er
_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 1.261
_oxdiff_exptl_absorpt_empirical_full_min 0.783
####################################################################### 
# 
# 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_gvsu621b
_database_code_depnum_ccdc_archive 'CCDC 2096359'
loop_
_audit_author_name
_audit_author_address
'Shannon Biros'
;Grand Valley State University
United States of America
;
_audit_update_record             
;
2021-07-13 deposited with the CCDC.	2022-05-27 downloaded from the CCDC.
;
_audit_creation_date             2021-07-13
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C16 H13 O P S'
_chemical_formula_sum            'C16 H13 O P S'
_chemical_formula_weight         284.29
_chemical_melting_point          ?
_chemical_oxdiff_formula         C15H19SPO
_chemical_oxdiff_usercomment     KK-1
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'
P P 0.2955 0.4335 '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'

_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.6867(2)
_cell_length_b                   9.9115(2)
_cell_length_c                   14.6285(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.773(2)
_cell_angle_gamma                90
_cell_volume                     1394.67(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5744
_cell_measurement_temperature    99.98(13)
_cell_measurement_theta_max      75.7170
_cell_measurement_theta_min      5.1900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.040
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.360
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021) 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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             592
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 4 -7 0.0629
-3 -4 -5 0.1271
2 -4 7 0.0679
2 5 3 0.1161
2 -5 5 0.0704
-5 1 6 0.0266
6 -1 -5 0.0095
-5 -2 5 0.0479

_exptl_crystal_size_max          0.262
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.049
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
-1.8964 3.5388 -6.9941 -0.2017 0.1932 0.9602
-2.6859 -4.4672 -4.9858 -0.7228 0.6860 -0.0833
1.7776 -3.7952 6.8041 0.1670 -0.1603 -0.9728
2.2428 5.4698 3.2606 0.6838 -0.6485 0.3344
1.7038 -4.9555 5.1304 0.0668 0.0723 -0.9951
-5.4338 0.7232 5.6030 -0.6872 -0.7238 -0.0622
5.7680 -0.5534 -4.7093 0.7605 0.6493 0.0089
-5.4542 -1.7680 4.8945 -0.8365 -0.4536 -0.3076

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10173
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.596
_diffrn_reflns_theta_min         5.207
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_details      
'List of Runs (angles in degrees, time in seconds):'
# Type Start End Width t~exp~ \w \q \k \f Frames -------------------------------------------------------------------------- 1 \w 126.00 160.00 0.50 0.39 -- 106.58 77.00 60.00 68 2 \w 135.00 160.00 0.50 0.39 -- 106.58 54.00-166.00 50 3 \w 57.00 119.00 0.50 0.10 -- 47.36 54.00-166.00 124 4 \w -12.00 24.00 0.50 0.10 -- -47.36 54.00-166.00 72 5 \w -52.00 -20.00 0.50 0.39 -- -91.75 45.00-180.00 64 6 \w -52.00 -26.00 0.50 0.39 -- -91.75 54.00-166.00 52 7 \w -52.00 -27.00 0.50 0.39 -- -91.75 45.00 -60.00 50 8 \w -49.00 -23.00 0.50 0.39 -- -91.75 45.00 -30.00 52 9 \w -52.00 -25.00 0.50 0.39 -- -91.75 45.00 30.00 54 10 \w -48.00 -23.00 0.50 0.39 -- -91.75 45.00 60.00 50 11 \w -46.00 -21.00 0.50 0.39 -- -91.75 45.00 120.00 50 12 \w -52.00 -21.00 0.50 0.39 -- -91.75 45.00 150.00 62 13 \w -160.00-122.00 0.50 0.39 -- -91.75 -45.00 150.00 76 14 \w -160.00-128.00 0.50 0.39 -- -91.75 -77.00 90.00 64 15 \w -158.00-133.00 0.50 0.39 -- -91.75 -77.00 30.00 50 16 \w -158.00-127.00 0.50 0.39 -- -91.75 -61.00 30.00 62 17 \w -160.00-132.00 0.50 0.39 -- -91.75 -61.00 0.00 56 18 \w -159.00-128.00 0.50 0.39 -- -91.75 -61.00-180.00 62 19 \w -159.00-126.00 0.50 0.39 -- -91.75 -45.00-120.00 66 20 \w -158.00-133.00 0.50 0.39 -- -91.75 -61.00 -60.00 50 21 \w -161.00-135.00 0.50 0.39 -- -91.75 -54.00 50.00 52 22 \w -91.00 -34.00 0.50 0.10 -- -47.36 -54.00 50.00 114 23 \w 19.00 44.00 0.50 0.10 -- 47.36 -54.00 50.00 50 24 \w -20.00 24.00 0.50 0.10 -- 47.36 -19.00 60.00 88 25 \w -21.00 5.00 0.50 0.10 -- 47.36 -54.00 50.00 52 26 \w -26.00 40.00 0.50 0.10 -- 47.36 -37.00 -30.00 132 27 \w -15.00 20.00 0.50 0.10 -- 47.36 -19.00 -90.00 70 28 \w -26.00 9.00 0.50 0.10 -- 47.36 -19.00-150.00 70 29 \w 44.00 70.00 0.50 0.39 -- 106.58 -61.00 -90.00 52 30 \w 44.00 70.00 0.50 0.39 -- 106.58 -61.00-120.00 52 31 \w 37.00 67.00 0.50 0.39 -- 106.58 -61.00 -60.00 60 32 \w 43.00 70.00 0.50 0.39 -- 106.58 -61.00 -30.00 54 33 \w 39.00 67.00 0.50 0.39 -- 106.58 -61.00 30.00 56 34 \w 42.00 67.00 0.50 0.39 -- 106.58 -61.00 90.00 50 35 \w 35.00 61.00 0.50 0.39 -- 106.58 -
_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      0.1498313000
_diffrn_orient_matrix_UB_12      0.0542465000
_diffrn_orient_matrix_UB_13      0.0156621000
_diffrn_orient_matrix_UB_21      0.0379922000
_diffrn_orient_matrix_UB_22      -0.0856822000
_diffrn_orient_matrix_UB_23      -0.0812815000
_diffrn_orient_matrix_UB_31      -0.0414281000
_diffrn_orient_matrix_UB_32      0.1177528000
_diffrn_orient_matrix_UB_33      -0.0664744000
_diffrn_oxdiff_digest_frames     
;
017589c55774c98db6629080cbfd19e92b02238ce4e
;
_diffrn_oxdiff_digest_hkl        
;
01c370e2844a0862dccc1baa01ce05295e6eeb
;
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2425
_reflns_number_total             2697
_reflns_odcompleteness_completeness 99.59
_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 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_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    ?
_refine_diff_density_max         1.501
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2697
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0713
_refine_ls_restrained_S_all      1.189
_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)+(0.0972P)²+2.9204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1953
_refine_ls_wR_factor_ref         0.2002
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C5-S1A \\sim C5-C6
 with sigma of 0.02
 C7-S1A \\sim C7-C6
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C3A) = Uanis(C8)
Uanis(C6) = Uanis(C10)
Uanis(S1A) = Uanis(S1)
Uanis(C2A) = Uanis(C9)
Uanis(C10A) = Uanis(C7A)
Uanis(C2) = Uanis(C6A)
Uanis(C4A) = Uanis(C7)
Uanis(C10A) = Uanis(C4)
Uanis(C9A) = Uanis(C2)
Uanis(C8A) = Uanis(C6A)
Uanis(C6A) = Uanis(C2)
4. Others
 Fixed Sof: S1(0.8) C6A(0.2) H6A(0.2) C7A(0.2) H7A(0.2) C8A(0.2) H8A(0.2)
 C9A(0.2) H9A(0.2) C10A(0.2) H10A(0.2) C2(0.8) H2(0.8) C3(0.8) H3(0.8) C4(0.8)
 H4(0.8) C6(0.8) H6(0.8) C7(0.8) H7(0.8) C8(0.8) H8(0.8) C9(0.8) H9(0.8)
 C10(0.8) H10(0.8) S1A(0.2) C2A(0.2) H2A(0.2) C3A(0.2) H3A(0.2) C4A(0.2)
 H4A(0.2)
5.a Aromatic/amide H refined with riding coordinates:
 C6A(H6A), C7A(H7A), C8A(H8A), C9A(H9A), C10A(H10A), C2(H2), C3(H3), C4(H4),
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C2A(H2A), C3A(H3A), C4A(H4A)
5.b Fitted hexagon refined as free rotating group:
 C1(C6A,C7A,C8A,C9A,C10A), C5(C6,C7,C8,C9,C10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
S1 S -0.15646(13) 0.93985(13) 0.74492(8) 0.0417(3) Uani 0.8 1 d . . P A 1
P1 P 0.03188(10) 0.70125(8) 0.70424(6) 0.0337(3) Uani 1 1 d . . . . .
O1 O -0.0884(3) 0.6056(3) 0.67861(18) 0.0489(7) Uani 1 1 d . . . . .
C1 C -0.0171(3) 0.8734(3) 0.6910(2) 0.0316(7) Uani 1 1 d . . . . .
C6A C 0.0319(15) 0.9583(10) 0.6264(9) 0.0338(8) Uani 0.2 1 d G . P A 2
H6A H 0.0998 0.9268 0.5896 0.041 Uiso 0.2 1 calc R . P A 2
C7A C -0.018(2) 1.0894(10) 0.6155(13) 0.0405(11) Uani 0.2 1 d G . P A 2
H7A H 0.0151 1.1474 0.5714 0.049 Uiso 0.2 1 calc R . P A 2
C8A C -0.1177(17) 1.1356(7) 0.6693(12) 0.0338(8) Uani 0.2 1 d G . P A 2
H8A H -0.1521 1.2252 0.6619 0.041 Uiso 0.2 1 calc R . P A 2
C9A C -0.1667(13) 1.0507(11) 0.7339(10) 0.0338(8) Uani 0.2 1 d G . P A 2
H9A H -0.2346 1.0822 0.7707 0.041 Uiso 0.2 1 calc R . P A 2
C10A C -0.1164(11) 0.9196(10) 0.7447(8) 0.0405(11) Uani 0.2 1 d G . P A 2
H10A H -0.1499 0.8616 0.7889 0.049 Uiso 0.2 1 calc R . P A 2
C2 C 0.0308(6) 0.9707(5) 0.6343(3) 0.0338(8) Uani 0.8 1 d . . P A 1
H2 H 0.1051 0.9565 0.5984 0.041 Uiso 0.8 1 calc R . P A 1
C3 C -0.0444(6) 1.0949(5) 0.6359(4) 0.0460(15) Uani 0.8 1 d . . P A 1
H3 H -0.0245 1.1719 0.6010 0.055 Uiso 0.8 1 calc R . P A 1
C4 C -0.1460(5) 1.0928(5) 0.6915(4) 0.0405(11) Uani 0.8 1 d . . P A 1
H4 H -0.2048 1.1673 0.7000 0.049 Uiso 0.8 1 calc R . P A 1
C5 C 0.1029(3) 0.6824(2) 0.82316(13) 0.0330(7) Uani 1 1 d D . . . .
C6 C 0.1713(3) 0.7853(2) 0.87485(19) 0.0305(8) Uani 0.8 1 d DG . P B 1
H6 H 0.1823 0.8711 0.8477 0.037 Uiso 0.8 1 calc R . P B 1
C7 C 0.2234(4) 0.7626(2) 0.96621(19) 0.0344(13) Uani 0.8 1 d DG . P B 1
H7 H 0.2701 0.8329 1.0015 0.041 Uiso 0.8 1 calc R . P B 1
C8 C 0.2071(4) 0.6370(3) 1.00587(14) 0.0371(13) Uani 0.8 1 d G . P B 1
H8 H 0.2428 0.6215 1.0683 0.045 Uiso 0.8 1 calc R . P B 1
C9 C 0.1388(4) 0.5341(2) 0.95418(17) 0.0367(10) Uani 0.8 1 d G . P B 1
H9 H 0.1277 0.4483 0.9813 0.044 Uiso 0.8 1 calc R . P B 1
C10 C 0.0867(3) 0.5568(2) 0.86283(17) 0.0305(8) Uani 0.8 1 d G . P B 1
H10 H 0.0400 0.4864 0.8275 0.037 Uiso 0.8 1 calc R . P B 1
C11 C 0.1702(4) 0.6786(3) 0.6334(2) 0.0347(8) Uani 1 1 d . . . . .
C12 C 0.3104(4) 0.7023(4) 0.6629(2) 0.0406(9) Uani 1 1 d . . . . .
H12 H 0.3383 0.7316 0.7241 0.049 Uiso 1 1 calc R . . . .
C13 C 0.4090(5) 0.6830(4) 0.6028(3) 0.0435(9) Uani 1 1 d . . . . .
H13 H 0.5044 0.6998 0.6225 0.052 Uiso 1 1 calc R . . . .
C14 C 0.3678(5) 0.6390(4) 0.5136(3) 0.0447(9) Uani 1 1 d . . . . .
H14 H 0.4354 0.6267 0.4723 0.054 Uiso 1 1 calc R . . . .
C15 C 0.2296(5) 0.6128(4) 0.4842(3) 0.0449(9) Uani 1 1 d . . . . .
H15 H 0.2027 0.5814 0.4234 0.054 Uiso 1 1 calc R . . . .
C16 C 0.1323(4) 0.6322(4) 0.5426(2) 0.0404(9) Uani 1 1 d . . . . .
H16 H 0.0373 0.6142 0.5221 0.048 Uiso 1 1 calc R . . . .
S1A S 0.2115(6) 0.8201(6) 0.8780(4) 0.0417(3) Uani 0.2 1 d D . P B 2
C2A C 0.097(3) 0.553(2) 0.8865(16) 0.0367(10) Uani 0.2 1 d . . P B 2
H2A H 0.0548 0.4669 0.8751 0.044 Uiso 0.2 1 calc R . P B 2
C3A C 0.187(3) 0.617(3) 0.9782(18) 0.0371(13) Uani 0.2 1 d . . P B 2
H3A H 0.2010 0.5671 1.0341 0.045 Uiso 0.2 1 calc R . P B 2
C4A C 0.233(3) 0.722(3) 0.9733(19) 0.0344(13) Uani 0.2 1 d . . P B 2
H4A H 0.2868 0.7577 1.0264 0.041 Uiso 0.2 1 calc R . P B 2


_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
S1 C1 1.769(3) . ?
S1 C4 1.714(6) . ?
P1 O1 1.514(3) . ?
P1 C1 1.776(3) . ?
P1 C5 1.803(2) . ?
P1 C11 1.802(4) . ?
C1 C6A 1.3900 . ?
C1 C10A 1.3900 . ?
C1 C2 1.387(6) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.3900 . ?
C7A H7A 0.9500 . ?
C7A C8A 1.3900 . ?
C8A H8A 0.9500 . ?
C8A C9A 1.3900 . ?
C9A H9A 0.9500 . ?
C9A C10A 1.3900 . ?
C10A H10A 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.432(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.348(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C5 C10 1.3900 . ?
C5 S1A 1.848(6) . ?
C5 C2A 1.59(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.3900 . ?
C7 H7 0.9500 . ?
C7 C8 1.3900 . ?
C8 H8 0.9500 . ?
C8 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C10 1.3900 . ?
C10 H10 0.9500 . ?
C11 C12 1.396(6) . ?
C11 C16 1.412(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.358(6) . ?
C16 H16 0.9500 . ?
S1A C4A 1.69(3) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.64(4) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.14(4) . ?
C4A H4A 0.9500 . ?

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
C4 S1 C1 92.1(2) . . ?
O1 P1 C1 112.73(17) . . ?
O1 P1 C5 111.64(14) . . ?
O1 P1 C11 112.46(17) . . ?
C1 P1 C5 105.78(14) . . ?
C1 P1 C11 105.30(15) . . ?
C11 P1 C5 108.49(15) . . ?
S1 C1 P1 121.12(19) . . ?
C6A C1 P1 123.2(4) . . ?
C6A C1 C10A 120.0 . . ?
C10A C1 P1 116.6(4) . . ?
C2 C1 S1 109.6(3) . . ?
C2 C1 P1 129.0(3) . . ?
C1 C6A H6A 120.0 . . ?
C7A C6A C1 120.0 . . ?
C7A C6A H6A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C6A C7A C8A 120.0 . . ?
C8A C7A H7A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
C9A C8A C7A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C10A C9A C8A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C1 C10A H10A 120.0 . . ?
C9A C10A C1 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C1 C2 H2 123.8 . . ?
C1 C2 C3 112.4(4) . . ?
C3 C2 H2 123.8 . . ?
C2 C3 H3 123.1 . . ?
C4 C3 C2 113.9(4) . . ?
C4 C3 H3 123.1 . . ?
S1 C4 H4 124.0 . . ?
C3 C4 S1 112.1(4) . . ?
C3 C4 H4 124.0 . . ?
P1 C5 S1A 118.35(19) . . ?
C6 C5 P1 123.47(14) . . ?
C6 C5 C10 120.0 . . ?
C10 C5 P1 116.53(14) . . ?
C2A C5 P1 127.6(9) . . ?
C2A C5 S1A 113.7(10) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C5 C10 H10 120.0 . . ?
C9 C10 C5 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 P1 124.3(3) . . ?
C12 C11 C16 118.8(3) . . ?
C16 C11 P1 116.9(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 119.9(4) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.8(4) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.8(4) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(4) . . ?
C16 C15 H15 120.1 . . ?
C11 C16 H16 119.5 . . ?
C15 C16 C11 121.0(4) . . ?
C15 C16 H16 119.5 . . ?
C4A S1A C5 86.7(9) . . ?
C5 C2A H2A 131.8 . . ?
C5 C2A C3A 96.5(16) . . ?
C3A C2A H2A 131.8 . . ?
C2A C3A H3A 120.8 . . ?
C4A C3A C2A 118(2) . . ?
C4A C3A H3A 120.8 . . ?
S1A C4A H4A 117.8 . . ?
C3A C4A S1A 124(2) . . ?
C3A C4A H4A 117.8 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C9A H9A O1 0.95 1.96 2.877(10) 161.4 2_456

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C6A C7A 6.7(6) . . . . ?
S1 C1 C10A C9A -50(3) . . . . ?
S1 C1 C2 C3 0.3(5) . . . . ?
P1 C1 C6A C7A 175.5(5) . . . . ?
P1 C1 C10A C9A -175.8(4) . . . . ?
P1 C1 C2 C3 174.0(3) . . . . ?
P1 C5 C6 C7 -179.9(2) . . . . ?
P1 C5 C10 C9 179.9(2) . . . . ?
P1 C5 S1A C4A -177.9(9) . . . . ?
P1 C5 C2A C3A 177.9(10) . . . . ?
P1 C11 C12 C13 -179.4(3) . . . . ?
P1 C11 C16 C15 179.7(3) . . . . ?
O1 P1 C1 S1 54.2(3) . . . . ?
O1 P1 C1 C6A -113.9(9) . . . . ?
O1 P1 C1 C10A 61.7(7) . . . . ?
O1 P1 C1 C2 -118.8(4) . . . . ?
O1 P1 C5 C6 -153.5(2) . . . . ?
O1 P1 C5 C10 26.7(2) . . . . ?
O1 P1 C5 S1A -161.7(3) . . . . ?
O1 P1 C5 C2A 25.1(12) . . . . ?
O1 P1 C11 C12 -149.6(3) . . . . ?
O1 P1 C11 C16 29.5(3) . . . . ?
C1 S1 C4 C3 0.2(4) . . . . ?
C1 P1 C5 C6 -30.5(2) . . . . ?
C1 P1 C5 C10 149.63(17) . . . . ?
C1 P1 C5 S1A -38.7(3) . . . . ?
C1 P1 C5 C2A 148.0(11) . . . . ?
C1 P1 C11 C12 87.2(3) . . . . ?
C1 P1 C11 C16 -93.6(3) . . . . ?
C1 C6A C7A C8A 0.0 . . . . ?
C1 C2 C3 C4 -0.1(6) . . . . ?
C6A C1 C10A C9A 0.0 . . . . ?
C6A C1 C2 C3 138(7) . . . . ?
C6A C7A C8A C9A 0.0 . . . . ?
C7A C8A C9A C10A 0.0 . . . . ?
C8A C9A C10A C1 0.0 . . . . ?
C10A C1 C6A C7A 0.0 . . . . ?
C10A C1 C2 C3 -6.6(9) . . . . ?
C2 C1 C6A C7A -37(7) . . . . ?
C2 C1 C10A C9A 4.7(10) . . . . ?
C2 C3 C4 S1 -0.1(6) . . . . ?
C4 S1 C1 P1 -174.5(3) . . . . ?
C4 S1 C1 C6A -5.4(9) . . . . ?
C4 S1 C1 C10A 128(4) . . . . ?
C4 S1 C1 C2 -0.3(4) . . . . ?
C5 P1 C1 S1 -68.1(2) . . . . ?
C5 P1 C1 C6A 123.8(9) . . . . ?
C5 P1 C1 C10A -60.5(7) . . . . ?
C5 P1 C1 C2 118.9(4) . . . . ?
C5 P1 C11 C12 -25.7(3) . . . . ?
C5 P1 C11 C16 153.5(3) . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C5 S1A C4A C3A 2(2) . . . . ?
C5 C2A C3A C4A -4(3) . . . . ?
C6 C5 C10 C9 0.0 . . . . ?
C6 C5 S1A C4A 54.1(16) . . . . ?
C6 C5 C2A C3A -3.3(17) . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C5 0.0 . . . . ?
C10 C5 C6 C7 0.0 . . . . ?
C10 C5 S1A C4A -7.1(10) . . . . ?
C10 C5 C2A C3A 171(6) . . . . ?
C11 P1 C1 S1 177.2(2) . . . . ?
C11 P1 C1 C6A 9.0(9) . . . . ?
C11 P1 C1 C10A -175.3(7) . . . . ?
C11 P1 C1 C2 4.1(5) . . . . ?
C11 P1 C5 C6 82.1(2) . . . . ?
C11 P1 C5 C10 -97.81(18) . . . . ?
C11 P1 C5 S1A 73.8(3) . . . . ?
C11 P1 C5 C2A -99.4(12) . . . . ?
C11 C12 C13 C14 -0.6(6) . . . . ?
C12 C11 C16 C15 -1.1(5) . . . . ?
C12 C13 C14 C15 -0.7(6) . . . . ?
C13 C14 C15 C16 1.0(6) . . . . ?
C14 C15 C16 C11 -0.1(6) . . . . ?
C16 C11 C12 C13 1.4(5) . . . . ?
S1A C5 C6 C7 -123.6(14) . . . . ?
S1A C5 C10 C9 8.8(3) . . . . ?
S1A C5 C2A C3A 4.5(17) . . . . ?
C2A C5 C6 C7 1.4(10) . . . . ?
C2A C5 C10 C9 -7(5) . . . . ?
C2A C5 S1A C4A -3.8(14) . . . . ?
C2A C3A C4A S1A 1(4) . . . . ?

_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 1.590
_oxdiff_exptl_absorpt_empirical_full_min 0.631
_exptl_crystal_recrystallization_method 'slow evaporation of a CDCl3 solution'
####################################################################### 
# 
# 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_gvsu417c
_database_code_depnum_ccdc_archive 'CCDC 1850479'
loop_
_audit_author_name
_audit_author_address
'Shannon Biros'
;Grand Valley State University
United States of America
;
_audit_update_record             
;
2018-06-19 deposited with the CCDC.	2022-05-27 downloaded from the CCDC.
;
_audit_creation_date             2018-06-19
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
# start Validation Reply Form
_vrf_PLAT213_gvsu417c            
;
PROBLEM: Atom C36A            has ADP max/min Ratio .....        4.4 prolat
RESPONSE: The electron density corresponding to the thienyl rings in this
 structure is highly disordered. We have modeled the majority of this as 
rotational disorder for two of the four thienyl rings; those rings nearest 
the disordered coordinated triflate anion. We suspect, however, that there
is also a relatively small amount of positional disorder of some of the 
thienyl rings. We have chosen not to include this positional disorder in our
model to keep a reasonable data to parameter ratio.
;
_vrf_PLAT220_gvsu417c            
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        7.8 Ratio 
RESPONSE: The electron density corresponding to the thienyl rings in this
 structure is highly disordered. We have modeled the majority of this as 
rotational disorder for two of the four thienyl rings; those rings nearest 
the disordered coordinated triflate anion. We suspect, however, that there
is also a relatively small amount of positional disorder of some of the 
thienyl rings. We have chosen not to include this positional disorder in our
model to keep a reasonable data to parameter ratio.
;
_vrf_PLAT230_gvsu417c            
;
PROBLEM: Hirshfeld Test Diff for   S1       --C1        .       10.8 s.u.  
RESPONSE: The electron density corresponding to the thienyl rings in this
 structure is highly disordered. We have modeled the majority of this as 
rotational disorder for two of the four thienyl rings; those rings nearest 
the disordered coordinated triflate anion. We suspect, however, that there
is also a relatively small amount of positional disorder of some of the 
thienyl rings. We have chosen not to include this positional disorder in our
model to keep a reasonable data to parameter ratio.
;
_vrf_PLAT241_gvsu417c            
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         S1 Check 
RESPONSE: The electron density corresponding to the thienyl rings in this
 structure is highly disordered. We have modeled the majority of this as 
rotational disorder for two of the four thienyl rings; those rings nearest 
the disordered coordinated triflate anion. We suspect, however, that there
is also a relatively small amount of positional disorder of some of the 
thienyl rings. We have chosen not to include this positional disorder in our
model to keep a reasonable data to parameter ratio.
;
_vrf_PLAT934_gvsu417c            
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....          2 Check 
RESPONSE: Two reflections is a small number relative to the total amount
of data collected for this structure.
;
_vrf_PLAT973_gvsu417c            
;
PROBLEM: Check Calcd Positive Resid. Density on       Tb1       1.79 eA-3  
RESPONSE: This residual density is located near the metal center. 
;
# end Validation Reply Form





_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C66 H52 F6 O10 P4 S6 Tb, C F3 O3 S'
_chemical_formula_sum            'C67 H52 F9 O13 P4 S7 Tb'
_chemical_formula_weight         1743.30
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      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                   13.7126(11)
_cell_length_b                   14.5867(12)
_cell_length_c                   19.8641(17)
_cell_angle_alpha                86.1680(10)
_cell_angle_beta                 71.5830(10)
_cell_angle_gamma                89.4960(10)
_cell_volume                     3761.0(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.315
_cell_measurement_theta_min      2.236
_shelx_estimated_absorpt_T_max   0.853
_shelx_estimated_absorpt_T_min   0.678
_exptl_absorpt_coefficient_mu    1.300
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0661 before and 0.0549 after correction.
The Ratio of minimum to maximum transmission is 0.9333.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.126
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            61327
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.403
_diffrn_reflns_theta_min         1.565
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11690
_reflns_number_total             13819
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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)'
_refine_diff_density_max         1.684
_refine_diff_density_min         -1.359
_refine_diff_density_rms         0.110
_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     1120
_refine_ls_number_reflns         13819
_refine_ls_number_restraints     349
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0537
_refine_ls_restrained_S_all      1.099
_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)+(0.0927P)²+5.9961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1459
_refine_ls_wR_factor_ref         0.1563
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 S1-C1 = S1-C4
 1.7 with sigma of 0.01
 C4-C3 = C2-C1
 1.34 with sigma of 0.01
 C3-C2
 1.3 with sigma of 0.01
 P3-C33A
 1.78 with sigma of 0.01
 P3-S3A
 3 with sigma of 0.01
3. Restrained planarity
 C17, S2, C20, C19, C18
 with sigma of 0.1
 C49, S4, C52, C51, C50
 with sigma of 0.1
 C49A, C50A, C51A, C52A, S4A
 with sigma of 0.1
 C33A, C34A, C36A, C35A, S3A, P3
 with sigma of 0.1
 S3, C33, C34, C35, C36
 with sigma of 0.1
4. Rigid bond restraints
 C33, S3, C36, C35, C34
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C33A, C34A, C35A, C36A, S3A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C49A, C50A, C51A, C52A, S4A
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.04
 C49, S4, C52, C51, C50
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C17, C18, C19, C20, S2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C33A, S3A, C36A, C35A, C34A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C3T, F7T, F8T, F9T
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C2R, F4R, F5R, F6R
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C49A \\sim C50A \\sim C51A \\sim C52A \\sim S4A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
C17 \\sim C18 \\sim C19 \\sim C20 \\sim S2: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.04
C2R \\sim F4R \\sim F5R \\sim F6R: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(C34A) = Uanis(C34)
Uanis(C50) = Uanis(C50A)
Uanis(C33A) = Uanis(C33)
Uanis(C49) = Uanis(C49A)
6. Same fragment restrains
{S1, C1, C2, C3, C4} sigma for 1-2: 0.02, 1-3: 0.04
as
{S2, C17, C18, C19, C20}
{S1, C1, C2, C3, C4} sigma for 1-2: 0.01, 1-3: 0.02
as
{S3, C33, C34, C35, C36}
{S1, C1, C2, C3, C4} sigma for 1-2: 0.02, 1-3: 0.04
as
{S3A, C33A, C34A, C35A, C36A}
{S1, C1, C2, C3, C4} sigma for 1-2: 0.02, 1-3: 0.04
as
{S4, C49, C50, C51, C52}
{S1, C1, C2, C3, C4} sigma for 1-2: 0.02, 1-3: 0.04
as
{S4A, C49A, C50A, C51A, C52A}
{S1T, O1T, O2T, O3T, C1T, F1T, F2T, F3T} sigma for 1-2: 0.01, 1-3: 0.02
as
{S2T, O4T, O5T, O6T, C2T, F4T, F5T, F6T}
{S1T, O1T, O2T, O3T, C1T, F1T, F2T, F3T} sigma for 1-2: 0.02, 1-3: 0.04
as
{S2R, 04R, O5R, 06R, C2R, F4R, F5R, F6R}
{C1T, F1T, F2T, F3T} sigma for 1-2: 0.02, 1-3: 0.04
as
{C3T, F7T, F8T, F9T}
{S3T, O7T, O8T, O9T, C3T, F7T, F8T, F9T} sigma for 1-2: 0.02, 1-3: 0.04
as
{S3R, O7R, O8R, O9R, C3R, F7R, F8R, F9R}
7. Others
 Fixed Sof: S3(0.66667) C33(0.66667) C34(0.66667) H34(0.66667) C35(0.66667)
 H35(0.66667) C36(0.66667) H36(0.66667) S3A(0.33333) C33A(0.33333)
 C34A(0.33333) H34A(0.33333) C35A(0.33333) H35A(0.33333) C36A(0.33333)
 H36A(0.33333) S4(0.5) C49(0.5) C50(0.5) H50(0.5) C51(0.5) H51(0.5) C52(0.5)
 H52(0.5) S4A(0.5) C49A(0.5) C50A(0.5) H50A(0.5) C51A(0.5) H51A(0.5) C52A(0.5)
 H52A(0.5) S2T(0.5) O4T(0.5) O5T(0.5) O6T(0.5) C2T(0.5) F4T(0.5) F5T(0.5)
 F6T(0.5) S2R(0.5) 04R(0.5) O5R(0.5) 06R(0.5) C2R(0.5) F4R(0.5) F5R(0.5)
 F6R(0.5) S3T(0.5) O7T(0.5) O8T(0.5) O9T(0.5) C3T(0.5) F7T(0.5) F8T(0.5)
 F9T(0.5) S3R(0.5) O7R(0.5) O8R(0.5) O9R(0.5) C3R(0.5) F7R(0.5) F8R(0.5)
 F9R(0.5)
8.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C22(H22),
  C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30),
 C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C34A(H34A), C35A(H35A),
 C36A(H36A), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44),
 C45(H45), C46(H46), C47(H47), C48(H48), C50(H50), C51(H51), C52(H52),
 C50A(H50A), C51A(H51A), C52A(H52A), C54(H54), C55(H55), C56(H56), C57(H57),
 C58(H58), C60(H60), C61(H61), C62(H62), C63(H63), C64(H64)
;
_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
Tb1 Tb 0.80981(2) 0.25590(2) 0.26932(2) 0.03377(10) Uani 1 1 d . . . . .
P1 P 0.91454(11) 0.37891(10) 0.39131(7) 0.0412(3) Uani 1 1 d . . . . .
O1 O 0.8853(3) 0.3334(2) 0.33433(19) 0.0431(8) Uani 1 1 d . . . . .
S1 S 0.8338(3) 0.3541(2) 0.55475(17) 0.1242(10) Uani 1 1 d D . . . .
C1 C 0.8647(4) 0.3135(4) 0.4744(3) 0.0500(13) Uani 1 1 d D . . . .
C2 C 0.8495(4) 0.2198(4) 0.4812(3) 0.0516(14) Uani 1 1 d D . . . .
H2 H 0.8633 0.1835 0.4413 0.062 Uiso 1 1 calc R . . . .
C3 C 0.8126(5) 0.1828(5) 0.5501(3) 0.0718(19) Uani 1 1 d D . . . .
H3 H 0.7960 0.1194 0.5619 0.086 Uiso 1 1 calc R . . . .
C4 C 0.8019(6) 0.2452(5) 0.6000(3) 0.096(3) Uani 1 1 d D . . . .
H4 H 0.7810 0.2323 0.6501 0.115 Uiso 1 1 calc R . . . .
C5 C 0.8677(5) 0.4937(4) 0.4016(3) 0.0491(13) Uani 1 1 d . . . . .
C6 C 0.7586(5) 0.5094(4) 0.4190(3) 0.0549(14) Uani 1 1 d . . . . .
H6 H 0.7117 0.4596 0.4253 0.066 Uiso 1 1 calc R . . . .
C7 C 0.7254(6) 0.5952(6) 0.4259(4) 0.078(2) Uani 1 1 d . . . . .
H7 H 0.6535 0.6060 0.4411 0.094 Uiso 1 1 calc R . . . .
C8 C 0.7909(7) 0.6667(5) 0.4121(4) 0.074(2) Uani 1 1 d . . . . .
H8 H 0.7639 0.7270 0.4152 0.089 Uiso 1 1 calc R . . . .
C9 C 0.8931(7) 0.6565(5) 0.3940(4) 0.075(2) Uani 1 1 d . . . . .
H9 H 0.9376 0.7087 0.3842 0.090 Uiso 1 1 calc R . . . .
C10 C 0.9303(5) 0.5736(4) 0.3901(3) 0.0486(13) Uani 1 1 d . . . . .
H10 H 1.0025 0.5665 0.3792 0.058 Uiso 1 1 calc R . . . .
C11 C 1.0510(4) 0.3883(4) 0.3697(3) 0.0452(12) Uani 1 1 d . . . . .
C12 C 1.1053(4) 0.3688(4) 0.4234(3) 0.0385(11) Uani 1 1 d . . . . .
H12 H 1.0710 0.3448 0.4705 0.046 Uiso 1 1 calc R . . . .
C13 C 1.2046(7) 0.3879(7) 0.3999(6) 0.095(3) Uani 1 1 d . . . . .
H13 H 1.2425 0.3764 0.4322 0.113 Uiso 1 1 calc R . . . .
C14 C 1.2537(8) 0.4205(9) 0.3375(7) 0.115(4) Uani 1 1 d . . . . .
H14 H 1.3250 0.4333 0.3265 0.137 Uiso 1 1 calc R . . . .
C15 C 1.2132(9) 0.4367(8) 0.2898(7) 0.122(4) Uani 1 1 d . . . . .
H15 H 1.2556 0.4594 0.2441 0.147 Uiso 1 1 calc R . . . .
C16 C 1.1154(5) 0.4239(6) 0.2999(3) 0.072(2) Uani 1 1 d . . . . .
H16 H 1.0871 0.4375 0.2625 0.087 Uiso 1 1 calc R . . . .
P2 P 0.92790(12) 0.03874(10) 0.31158(10) 0.0554(4) Uani 1 1 d . . . . .
O2 O 0.8655(3) 0.1234(2) 0.3081(2) 0.0465(9) Uani 1 1 d . . . . .
S2 S 0.8567(4) -0.1422(3) 0.2783(3) 0.1884(19) Uani 1 1 d D U . . .
C17 C 0.9165(6) -0.0439(4) 0.2521(5) 0.083(2) Uani 1 1 d D U . . .
C18 C 0.9575(9) -0.0373(7) 0.1800(5) 0.154(5) Uani 1 1 d D U . . .
H18 H 0.9915 0.0163 0.1534 0.184 Uiso 1 1 calc R . . . .
C19 C 0.9440(11) -0.1193(9) 0.1484(7) 0.195(6) Uani 1 1 d D U . . .
H19 H 0.9722 -0.1267 0.0989 0.234 Uiso 1 1 calc R . . . .
C20 C 0.8883(10) -0.1853(7) 0.1944(7) 0.169(5) Uani 1 1 d D U . . .
H20 H 0.8698 -0.2438 0.1835 0.203 Uiso 1 1 calc R . . . .
C21 C 1.0618(5) 0.0671(4) 0.2911(4) 0.0654(18) Uani 1 1 d . . . . .
C22 C 1.1371(6) 0.0019(6) 0.2668(6) 0.114(4) Uani 1 1 d . . . . .
H22 H 1.1199 -0.0585 0.2590 0.137 Uiso 1 1 calc R . . . .
C23 C 1.2392(6) 0.0291(7) 0.2542(7) 0.131(5) Uani 1 1 d . . . . .
H23 H 1.2924 -0.0141 0.2385 0.157 Uiso 1 1 calc R . . . .
C24 C 1.2635(7) 0.1148(7) 0.2640(6) 0.107(3) Uani 1 1 d . . . . .
H24 H 1.3336 0.1305 0.2556 0.129 Uiso 1 1 calc R . . . .
C25 C 1.1928(6) 0.1782(6) 0.2848(5) 0.082(2) Uani 1 1 d . . . . .
H25 H 1.2133 0.2388 0.2896 0.098 Uiso 1 1 calc R . . . .
C26 C 1.0934(4) 0.1586(4) 0.2992(3) 0.0417(12) Uani 1 1 d . . . . .
H26 H 1.0435 0.2047 0.3148 0.050 Uiso 1 1 calc R . . . .
C27 C 0.8827(5) -0.0156(4) 0.3999(4) 0.0630(18) Uani 1 1 d . . . . .
C28 C 0.9499(5) -0.0732(5) 0.4310(4) 0.079(2) Uani 1 1 d . . . . .
H28 H 1.0208 -0.0816 0.4065 0.095 Uiso 1 1 calc R . . . .
C29 C 0.9037(9) -0.1119(8) 0.4953(7) 0.128(5) Uani 1 1 d . . . . .
H29 H 0.9435 -0.1502 0.5168 0.154 Uiso 1 1 calc R . . . .
C30 C 0.8050(10) -0.1007(7) 0.5318(6) 0.113(4) Uani 1 1 d . . . . .
H30 H 0.7781 -0.1308 0.5779 0.136 Uiso 1 1 calc R . . . .
C31 C 0.7434(8) -0.0494(6) 0.5064(5) 0.101(3) Uani 1 1 d . . . . .
H31 H 0.6736 -0.0421 0.5341 0.122 Uiso 1 1 calc R . . . .
C32 C 0.7807(5) -0.0077(5) 0.4407(4) 0.074(2) Uani 1 1 d . . . . .
H32 H 0.7360 0.0281 0.4218 0.089 Uiso 1 1 calc R . . . .
P3 P 0.65271(11) 0.12339(12) 0.18548(8) 0.0529(4) Uani 1 1 d D . . . .
O3 O 0.7212(3) 0.1760(3) 0.2160(2) 0.0562(10) Uani 1 1 d . . . . .
S3 S 0.7498(4) 0.1524(4) 0.0245(2) 0.1265(17) Uani 0.6667 1 d D U P A 1
C33 C 0.7171(9) 0.0849(7) 0.1007(5) 0.084(3) Uani 0.6667 1 d D U P A 1
C34 C 0.7696(11) 0.0034(8) 0.0919(6) 0.128(5) Uani 0.6667 1 d D U P A 1
H34 H 0.7666 -0.0412 0.1297 0.154 Uiso 0.6667 1 calc R . P A 1
C35 C 0.827(2) -0.0064(14) 0.0220(8) 0.27(2) Uani 0.6667 1 d D U P A 1
H35 H 0.8680 -0.0585 0.0067 0.320 Uiso 0.6667 1 calc R . P A 1
C36 C 0.8192(10) 0.0665(10) -0.0234(6) 0.141(6) Uani 0.6667 1 d D U P A 1
H36 H 0.8479 0.0690 -0.0737 0.169 Uiso 0.6667 1 calc R . P A 1
S3A S 0.727(3) -0.0503(8) 0.1155(13) 0.48(3) Uani 0.3333 1 d D U P A 2
C33A C 0.7327(13) 0.0634(12) 0.1115(8) 0.084(3) Uani 0.3333 1 d D U P A 2
C34A C 0.807(2) 0.0903(14) 0.0456(12) 0.128(5) Uani 0.3333 1 d D U P A 2
H34A H 0.8263 0.1528 0.0310 0.154 Uiso 0.3333 1 calc R . P A 2
C35A C 0.852(2) 0.0163(17) 0.0025(10) 0.147(15) Uani 0.3333 1 d D U P A 2
H35A H 0.9023 0.0247 -0.0431 0.177 Uiso 0.3333 1 calc R . P A 2
C36A C 0.815(3) -0.0668(17) 0.0338(15) 0.30(5) Uani 0.3333 1 d D U P A 2
H36A H 0.8343 -0.1244 0.0141 0.360 Uiso 0.3333 1 calc R . P A 2
C37 C 0.5606(5) 0.2014(5) 0.1673(3) 0.0634(18) Uani 1 1 d . . . . .
C38 C 0.5133(7) 0.1862(6) 0.1144(4) 0.081(2) Uani 1 1 d . . . . .
H38 H 0.5303 0.1346 0.0864 0.098 Uiso 1 1 calc R . . . .
C39 C 0.4422(8) 0.2488(8) 0.1055(5) 0.105(3) Uani 1 1 d . . . . .
H39 H 0.4065 0.2389 0.0726 0.126 Uiso 1 1 calc R . . . .
C40 C 0.4231(8) 0.3229(8) 0.1425(7) 0.120(4) Uani 1 1 d . . . . .
H40 H 0.3740 0.3654 0.1351 0.144 Uiso 1 1 calc R . . . .
C41 C 0.4687(7) 0.3395(9) 0.1883(6) 0.117(4) Uani 1 1 d . . . . .
H41 H 0.4594 0.3976 0.2083 0.140 Uiso 1 1 calc R . . . .
C42 C 0.5249(4) 0.2818(4) 0.2074(3) 0.0466(13) Uani 1 1 d . . . . .
H42 H 0.5443 0.2907 0.2484 0.056 Uiso 1 1 calc R . . . .
C43 C 0.5846(4) 0.0332(4) 0.2485(3) 0.0526(14) Uani 1 1 d . . . . .
C44 C 0.5981(6) 0.0212(5) 0.3155(4) 0.072(2) Uani 1 1 d . . . . .
H44 H 0.6478 0.0579 0.3259 0.086 Uiso 1 1 calc R . . . .
C45 C 0.5413(7) -0.0421(5) 0.3662(5) 0.082(2) Uani 1 1 d . . . . .
H45 H 0.5521 -0.0490 0.4112 0.099 Uiso 1 1 calc R . . . .
C46 C 0.4704(5) -0.0946(5) 0.3530(5) 0.076(2) Uani 1 1 d . . . . .
H46 H 0.4288 -0.1363 0.3893 0.091 Uiso 1 1 calc R . . . .
C47 C 0.4580(6) -0.0877(5) 0.2860(6) 0.090(3) Uani 1 1 d . . . . .
H47 H 0.4108 -0.1275 0.2758 0.108 Uiso 1 1 calc R . . . .
C48 C 0.5146(6) -0.0228(4) 0.2339(5) 0.072(2) Uani 1 1 d . . . . .
H48 H 0.5048 -0.0172 0.1885 0.086 Uiso 1 1 calc R . . . .
P4 P 0.74634(11) 0.47876(9) 0.19224(7) 0.0405(3) Uani 1 1 d . . . . .
O4 O 0.7557(3) 0.3850(2) 0.22640(19) 0.0434(8) Uani 1 1 d . . . . .
S4 S 0.9429(4) 0.5559(4) 0.2123(3) 0.0660(13) Uani 0.5 1 d D U P B 1
C49 C 0.8701(14) 0.5367(18) 0.1610(10) 0.0468(16) Uani 0.5 1 d D U P B 1
C50 C 0.9145(17) 0.565(2) 0.0910(10) 0.060(3) Uani 0.5 1 d D U P B 1
H50 H 0.8867 0.5551 0.0540 0.072 Uiso 0.5 1 calc R . P B 1
C51 C 1.0099(9) 0.6135(11) 0.0817(6) 0.049(3) Uani 0.5 1 d D U P B 1
H51 H 1.0491 0.6432 0.0375 0.059 Uiso 0.5 1 calc R . P B 1
C52 C 1.0398(9) 0.6133(10) 0.1415(6) 0.055(3) Uani 0.5 1 d D U P B 1
H52 H 1.1015 0.6394 0.1444 0.066 Uiso 0.5 1 calc R . P B 1
S4A S 0.9179(8) 0.5815(8) 0.0840(4) 0.116(3) Uani 0.5 1 d D U P B 2
C49A C 0.8592(14) 0.5398(19) 0.1639(9) 0.0468(16) Uani 0.5 1 d D U P B 2
C50A C 0.9120(13) 0.5569(16) 0.2120(10) 0.060(3) Uani 0.5 1 d D U P B 2
H50A H 0.8879 0.5390 0.2614 0.072 Uiso 0.5 1 calc R . P B 2
C51A C 1.0074(12) 0.6051(13) 0.1765(9) 0.082(4) Uani 0.5 1 d D U P B 2
H51A H 1.0536 0.6235 0.2002 0.098 Uiso 0.5 1 calc R . P B 2
C52A C 1.0247(14) 0.6218(17) 0.1042(10) 0.096(5) Uani 0.5 1 d D U P B 2
H52A H 1.0844 0.6502 0.0712 0.115 Uiso 0.5 1 calc R . P B 2
C53 C 0.6564(5) 0.5455(4) 0.2552(3) 0.0559(15) Uani 1 1 d . . . . .
C54 C 0.6578(7) 0.6430(5) 0.2501(4) 0.080(2) Uani 1 1 d . . . . .
H54 H 0.7111 0.6742 0.2131 0.095 Uiso 1 1 calc R . . . .
C55 C 0.5905(9) 0.6910(7) 0.2930(6) 0.114(3) Uani 1 1 d . . . . .
H55 H 0.5925 0.7561 0.2860 0.136 Uiso 1 1 calc R . . . .
C56 C 0.5154(8) 0.6484(8) 0.3493(5) 0.101(3) Uani 1 1 d . . . . .
H56 H 0.4673 0.6841 0.3823 0.121 Uiso 1 1 calc R . . . .
C57 C 0.5099(6) 0.5550(7) 0.3576(4) 0.084(2) Uani 1 1 d . . . . .
H57 H 0.4571 0.5259 0.3962 0.101 Uiso 1 1 calc R . . . .
C58 C 0.5797(5) 0.5022(5) 0.3110(3) 0.0637(17) Uani 1 1 d . . . . .
H58 H 0.5754 0.4370 0.3170 0.076 Uiso 1 1 calc R . . . .
C59 C 0.7023(4) 0.4723(4) 0.1167(3) 0.0492(13) Uani 1 1 d . . . . .
C60 C 0.6371(4) 0.5389(4) 0.0967(3) 0.0491(13) Uani 1 1 d . . . . .
H60 H 0.6129 0.5880 0.1266 0.059 Uiso 1 1 calc R . . . .
C61 C 0.6104(8) 0.5360(8) 0.0421(6) 0.104(3) Uani 1 1 d . . . . .
H61 H 0.5679 0.5826 0.0310 0.124 Uiso 1 1 calc R . . . .
C62 C 0.6411(7) 0.4688(9) 0.0005(5) 0.094(3) Uani 1 1 d . . . . .
H62 H 0.6201 0.4682 -0.0407 0.113 Uiso 1 1 calc R . . . .
C63 C 0.7017(7) 0.3992(7) 0.0131(4) 0.088(3) Uani 1 1 d . . . . .
H63 H 0.7212 0.3515 -0.0186 0.105 Uiso 1 1 calc R . . . .
C64 C 0.7347(5) 0.3985(5) 0.0720(3) 0.0618(16) Uani 1 1 d . . . . .
H64 H 0.7770 0.3511 0.0820 0.074 Uiso 1 1 calc R . . . .
S1T S 0.59646(12) 0.23925(12) 0.43777(8) 0.0578(4) Uani 1 1 d D . . . .
O1T O 0.6615(3) 0.2542(3) 0.3647(2) 0.0592(11) Uani 1 1 d D . . . .
O2T O 0.5988(5) 0.3119(5) 0.4791(3) 0.112(2) Uani 1 1 d D . . . .
O3T O 0.6017(5) 0.1466(4) 0.4655(3) 0.0977(19) Uani 1 1 d D . . . .
C1T C 0.4712(5) 0.2450(5) 0.4282(4) 0.080(2) Uani 1 1 d D . . . .
F1T F 0.4495(4) 0.3264(4) 0.4057(4) 0.134(2) Uani 1 1 d D . . . .
F2T F 0.4005(3) 0.2243(4) 0.4924(3) 0.1098(18) Uani 1 1 d D . . . .
F3T F 0.4573(4) 0.1851(5) 0.3856(3) 0.123(2) Uani 1 1 d D . . . .
S2T S 1.0090(7) 0.2587(5) 0.0997(5) 0.059(2) Uani 0.5 1 d D . P C 1
O4T O 0.9587(11) 0.2515(15) 0.1762(6) 0.051(4) Uani 0.5 1 d D . P C 1
O5T O 0.9655(10) 0.3275(12) 0.0670(7) 0.149(8) Uani 0.5 1 d D . P C 1
O6T O 1.0287(14) 0.1711(9) 0.0717(10) 0.159(10) Uani 0.5 1 d D . P C 1
C2T C 1.1277(8) 0.3127(8) 0.0941(6) 0.062(6) Uani 0.5 1 d D . P C 1
F4T F 1.1591(10) 0.3149(10) 0.1494(7) 0.103(4) Uani 0.5 1 d D . P C 1
F5T F 1.1017(10) 0.4008(6) 0.0816(6) 0.094(4) Uani 0.5 1 d D . P C 1
F6T F 1.2035(12) 0.2948(14) 0.0375(8) 0.107(6) Uani 0.5 1 d D . P C 1
S2R S 1.0221(7) 0.2343(5) 0.1117(5) 0.0529(16) Uani 0.5 1 d D . P C 2
04R O 0.9487(17) 0.2664(19) 0.1745(9) 0.099(9) Uani 0.5 1 d D . P C 2
O5R O 0.9965(12) 0.2380(14) 0.0504(6) 0.110(6) Uani 0.5 1 d D . P C 2
06R O 1.0670(11) 0.1480(7) 0.1272(7) 0.101(4) Uani 0.5 1 d D . P C 2
C2R C 1.1352(14) 0.3010(14) 0.0926(12) 0.133(11) Uani 0.5 1 d D U P C 2
F4R F 1.1821(9) 0.2397(19) 0.1221(9) 0.213(10) Uani 0.5 1 d D U P C 2
F5R F 1.123(2) 0.3787(17) 0.1260(15) 0.266(14) Uani 0.5 1 d D U P C 2
F6R F 1.1902(18) 0.315(2) 0.0255(11) 0.152(10) Uani 0.5 1 d D U P C 2
S3T S 0.2602(11) 0.7361(9) 0.1921(7) 0.153(5) Uani 0.5 1 d D . P D 1
O7T O 0.1765(12) 0.6767(11) 0.2431(9) 0.083(5) Uani 0.5 1 d D . P D 1
O8T O 0.255(2) 0.7438(17) 0.1209(10) 0.100(9) Uani 0.5 1 d D . P D 1
O9T O 0.2726(18) 0.8186(9) 0.2223(12) 0.082(6) Uani 0.5 1 d D . P D 1
C3T C 0.3702(14) 0.6809(14) 0.1873(10) 0.113(8) Uani 0.5 1 d D U P D 1
F7T F 0.3859(14) 0.6655(17) 0.2499(10) 0.156(7) Uani 0.5 1 d D U P D 1
F8T F 0.4554(14) 0.7310(16) 0.1436(12) 0.191(9) Uani 0.5 1 d D U P D 1
F9T F 0.3745(13) 0.5970(12) 0.1634(11) 0.126(5) Uani 0.5 1 d D U P D 1
S3R S 0.2492(4) 0.7374(3) 0.1947(4) 0.0528(14) Uani 0.5 1 d D . P E 2
O7R O 0.1601(19) 0.696(2) 0.2537(13) 0.225(19) Uani 0.5 1 d D . P E 2
O8R O 0.227(2) 0.7578(19) 0.1298(10) 0.108(9) Uani 0.5 1 d D . P E 2
O9R O 0.296(2) 0.8079(17) 0.2201(17) 0.186(17) Uani 0.5 1 d D . P E 2
C3R C 0.3390(16) 0.6559(13) 0.1791(11) 0.113(11) Uani 0.5 1 d D . P E 2
F7R F 0.367(2) 0.6278(19) 0.2351(15) 0.250(17) Uani 0.5 1 d D . P E 2
F8R F 0.4255(16) 0.681(2) 0.1214(14) 0.246(15) Uani 0.5 1 d D . P E 2
F9R F 0.305(2) 0.5766(11) 0.1618(11) 0.190(10) Uani 0.5 1 d D . P E 2


_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 O1 2.253(3) . ?
Tb1 O2 2.249(3) . ?
Tb1 O3 2.228(4) . ?
Tb1 O4 2.232(3) . ?
Tb1 O1T 2.298(4) . ?
Tb1 O4T 2.285(11) . ?
Tb1 04R 2.214(16) . ?
P1 O1 1.508(4) . ?
P1 C1 1.786(5) . ?
P1 C5 1.789(6) . ?
P1 C11 1.788(6) . ?
S1 C1 1.665(5) . ?
S1 C4 1.758(6) . ?
C1 C2 1.376(6) . ?
C2 C3 1.375(6) . ?
C3 C4 1.364(7) . ?
C5 C6 1.445(8) . ?
C5 C10 1.416(8) . ?
C6 C7 1.329(10) . ?
C7 C8 1.338(11) . ?
C8 C9 1.342(11) . ?
C9 C10 1.306(9) . ?
C11 C12 1.492(7) . ?
C11 C16 1.454(8) . ?
C12 C13 1.318(10) . ?
C13 C14 1.272(14) . ?
C14 C15 1.248(14) . ?
C15 C16 1.305(13) . ?
P2 O2 1.507(4) . ?
P2 C17 1.784(8) . ?
P2 C21 1.797(6) . ?
P2 C27 1.796(6) . ?
S2 C17 1.628(7) . ?
S2 C20 1.742(11) . ?
C17 C18 1.362(11) . ?
C18 C19 1.427(11) . ?
C19 C20 1.342(13) . ?
C21 C22 1.389(10) . ?
C21 C26 1.441(9) . ?
C22 C23 1.398(12) . ?
C23 C24 1.338(14) . ?
C24 C25 1.323(12) . ?
C25 C26 1.330(9) . ?
C27 C28 1.489(9) . ?
C27 C32 1.385(10) . ?
C28 C29 1.322(12) . ?
C29 C30 1.333(15) . ?
C30 C31 1.317(13) . ?
C31 C32 1.347(11) . ?
P3 O3 1.507(4) . ?
P3 C33 1.762(9) . ?
P3 C33A 1.807(9) . ?
P3 C37 1.796(7) . ?
P3 C43 1.798(6) . ?
S3 C33 1.685(9) . ?
S3 C36 1.717(10) . ?
C33 C34 1.378(10) . ?
C34 C35 1.379(10) . ?
C35 C36 1.372(11) . ?
S3A C33A 1.656(15) . ?
S3A C36A 1.717(16) . ?
C33A C34A 1.416(16) . ?
C34A C35A 1.433(16) . ?
C35A C36A 1.350(17) . ?
C37 C38 1.427(9) . ?
C37 C42 1.456(9) . ?
C38 C39 1.373(13) . ?
C39 C40 1.326(15) . ?
C40 C41 1.292(15) . ?
C41 C42 1.255(13) . ?
C43 C44 1.399(10) . ?
C43 C48 1.376(8) . ?
C44 C45 1.366(10) . ?
C45 C46 1.342(11) . ?
C46 C47 1.390(12) . ?
C47 C48 1.396(11) . ?
P4 O4 1.509(4) . ?
P4 C49 1.808(14) . ?
P4 C49A 1.706(14) . ?
P4 C53 1.789(6) . ?
P4 C59 1.793(6) . ?
S4 C49 1.673(14) . ?
S4 C52 1.768(12) . ?
C49 C50 1.367(16) . ?
C50 C51 1.445(14) . ?
C51 C52 1.373(12) . ?
S4A C49A 1.614(14) . ?
S4A C52A 1.752(14) . ?
C49A C50A 1.404(15) . ?
C50A C51A 1.439(14) . ?
C51A C52A 1.384(15) . ?
C53 C54 1.420(9) . ?
C53 C58 1.384(9) . ?
C54 C55 1.280(12) . ?
C55 C56 1.373(14) . ?
C56 C57 1.362(13) . ?
C57 C58 1.374(10) . ?
C59 C60 1.435(8) . ?
C59 C64 1.420(9) . ?
C60 C61 1.254(11) . ?
C61 C62 1.304(14) . ?
C62 C63 1.366(13) . ?
C63 C64 1.379(10) . ?
S1T O1T 1.447(4) . ?
S1T O2T 1.390(5) . ?
S1T O3T 1.434(5) . ?
S1T C1T 1.787(7) . ?
C1T F1T 1.306(8) . ?
C1T F2T 1.353(7) . ?
C1T F3T 1.311(8) . ?
S2T O4T 1.454(9) . ?
S2T O5T 1.390(9) . ?
S2T O6T 1.417(9) . ?
S2T C2T 1.783(10) . ?
C2T F4T 1.302(11) . ?
C2T F5T 1.358(11) . ?
C2T F6T 1.308(10) . ?
S2R 04R 1.437(14) . ?
S2R O5R 1.367(11) . ?
S2R 06R 1.454(11) . ?
S2R C2R 1.761(15) . ?
C2R F4R 1.310(16) . ?
C2R F5R 1.335(17) . ?
C2R F6R 1.310(16) . ?
S3T O7T 1.502(13) . ?
S3T O8T 1.433(12) . ?
S3T O9T 1.415(13) . ?
S3T C3T 1.683(17) . ?
C3T F7T 1.332(16) . ?
C3T F8T 1.394(17) . ?
C3T F9T 1.336(16) . ?
S3R O7R 1.499(16) . ?
S3R O8R 1.427(12) . ?
S3R O9R 1.416(14) . ?
S3R C3R 1.677(15) . ?
C3R F7R 1.325(15) . ?
C3R F8R 1.395(17) . ?
C3R F9R 1.356(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
O1 Tb1 O1T 87.53(15) . . ?
O1 Tb1 O4T 92.7(4) . . ?
O2 Tb1 O1 89.51(13) . . ?
O2 Tb1 O1T 93.29(15) . . ?
O2 Tb1 O4T 84.3(5) . . ?
O3 Tb1 O1 173.77(13) . . ?
O3 Tb1 O2 89.44(15) . . ?
O3 Tb1 O4 88.77(15) . . ?
O3 Tb1 O1T 86.40(16) . . ?
O3 Tb1 O4T 93.3(4) . . ?
O4 Tb1 O1 92.45(13) . . ?
O4 Tb1 O2 177.57(13) . . ?
O4 Tb1 O1T 88.24(14) . . ?
O4 Tb1 O4T 94.2(5) . . ?
O4T Tb1 O1T 177.6(5) . . ?
04R Tb1 O1 92.7(7) . . ?
04R Tb1 O2 90.7(7) . . ?
04R Tb1 O3 93.5(7) . . ?
04R Tb1 O4 87.7(7) . . ?
04R Tb1 O1T 176.0(7) . . ?
O1 P1 C1 110.0(2) . . ?
O1 P1 C5 112.2(2) . . ?
O1 P1 C11 111.2(2) . . ?
C1 P1 C5 108.9(3) . . ?
C1 P1 C11 108.7(3) . . ?
C11 P1 C5 105.9(3) . . ?
P1 O1 Tb1 167.2(2) . . ?
C1 S1 C4 94.1(3) . . ?
S1 C1 P1 126.2(3) . . ?
C2 C1 P1 124.2(4) . . ?
C2 C1 S1 109.6(4) . . ?
C3 C2 C1 114.8(5) . . ?
C4 C3 C2 113.9(6) . . ?
C3 C4 S1 107.5(4) . . ?
C6 C5 P1 119.4(5) . . ?
C10 C5 P1 124.9(5) . . ?
C10 C5 C6 115.6(5) . . ?
C7 C6 C5 118.4(6) . . ?
C6 C7 C8 121.5(8) . . ?
C7 C8 C9 122.6(7) . . ?
C10 C9 C8 118.8(7) . . ?
C9 C10 C5 122.8(6) . . ?
C12 C11 P1 122.7(4) . . ?
C16 C11 P1 121.6(4) . . ?
C16 C11 C12 115.5(5) . . ?
C13 C12 C11 114.5(6) . . ?
C14 C13 C12 125.1(9) . . ?
C15 C14 C13 123.6(11) . . ?
C14 C15 C16 123.1(10) . . ?
C15 C16 C11 118.2(8) . . ?
O2 P2 C17 112.6(3) . . ?
O2 P2 C21 111.3(3) . . ?
O2 P2 C27 109.1(3) . . ?
C17 P2 C21 108.0(4) . . ?
C17 P2 C27 107.2(3) . . ?
C27 P2 C21 108.6(3) . . ?
P2 O2 Tb1 162.1(3) . . ?
C17 S2 C20 96.5(5) . . ?
S2 C17 P2 123.6(5) . . ?
C18 C17 P2 126.7(6) . . ?
C18 C17 S2 109.7(6) . . ?
C17 C18 C19 112.9(9) . . ?
C20 C19 C18 114.5(10) . . ?
C19 C20 S2 106.2(7) . . ?
C22 C21 P2 121.0(6) . . ?
C22 C21 C26 118.5(6) . . ?
C26 C21 P2 120.4(4) . . ?
C21 C22 C23 117.2(8) . . ?
C24 C23 C22 121.4(9) . . ?
C25 C24 C23 121.9(9) . . ?
C24 C25 C26 121.2(8) . . ?
C25 C26 C21 119.7(6) . . ?
C28 C27 P2 122.5(5) . . ?
C32 C27 P2 120.0(5) . . ?
C32 C27 C28 117.5(6) . . ?
C29 C28 C27 115.0(8) . . ?
C28 C29 C30 124.3(9) . . ?
C31 C30 C29 122.5(9) . . ?
C30 C31 C32 119.0(9) . . ?
C31 C32 C27 121.7(7) . . ?
O3 P3 C33 113.5(4) . . ?
O3 P3 C33A 108.6(7) . . ?
O3 P3 C37 108.4(3) . . ?
O3 P3 C43 110.3(3) . . ?
C33 P3 C37 102.3(4) . . ?
C33 P3 C43 113.3(4) . . ?
C37 P3 C33A 116.7(7) . . ?
C37 P3 C43 108.6(3) . . ?
C43 P3 C33A 104.2(7) . . ?
P3 O3 Tb1 174.8(3) . . ?
C33 S3 C36 92.2(6) . . ?
S3 C33 P3 124.5(6) . . ?
C34 C33 P3 122.2(8) . . ?
C34 C33 S3 111.2(7) . . ?
C33 C34 C35 112.4(10) . . ?
C36 C35 C34 113.6(10) . . ?
C35 C36 S3 109.7(8) . . ?
C33A S3A C36A 98.3(10) . . ?
S3A C33A P3 119.2(10) . . ?
C34A C33A P3 135.0(13) . . ?
C34A C33A S3A 105.9(10) . . ?
C33A C34A C35A 115.0(14) . . ?
C36A C35A C34A 112.7(15) . . ?
C35A C36A S3A 108.1(13) . . ?
C38 C37 P3 122.1(6) . . ?
C38 C37 C42 115.0(6) . . ?
C42 C37 P3 122.8(5) . . ?
C39 C38 C37 117.7(8) . . ?
C40 C39 C38 120.4(9) . . ?
C41 C40 C39 122.5(12) . . ?
C42 C41 C40 122.4(12) . . ?
C41 C42 C37 120.7(7) . . ?
C44 C43 P3 120.3(4) . . ?
C48 C43 P3 121.3(6) . . ?
C48 C43 C44 118.3(6) . . ?
C45 C44 C43 121.3(6) . . ?
C46 C45 C44 120.6(8) . . ?
C45 C46 C47 119.8(8) . . ?
C46 C47 C48 120.3(7) . . ?
C43 C48 C47 119.6(7) . . ?
O4 P4 C49 110.3(8) . . ?
O4 P4 C49A 113.3(9) . . ?
O4 P4 C53 109.7(3) . . ?
O4 P4 C59 112.1(3) . . ?
C49A P4 C53 106.7(10) . . ?
C49A P4 C59 106.9(6) . . ?
C53 P4 C49 109.9(9) . . ?
C53 P4 C59 107.9(3) . . ?
C59 P4 C49 106.9(6) . . ?
P4 O4 Tb1 166.1(2) . . ?
C49 S4 C52 93.0(6) . . ?
S4 C49 P4 124.3(10) . . ?
C50 C49 P4 121.7(11) . . ?
C50 C49 S4 113.9(10) . . ?
C49 C50 C51 110.0(12) . . ?
C52 C51 C50 115.0(11) . . ?
C51 C52 S4 107.8(8) . . ?
C49A S4A C52A 94.8(8) . . ?
S4A C49A P4 127.1(10) . . ?
C50A C49A P4 120.0(12) . . ?
C50A C49A S4A 112.9(10) . . ?
C49A C50A C51A 111.0(13) . . ?
C52A C51A C50A 112.8(13) . . ?
C51A C52A S4A 108.4(11) . . ?
C54 C53 P4 122.9(6) . . ?
C58 C53 P4 120.0(5) . . ?
C58 C53 C54 117.1(6) . . ?
C55 C54 C53 123.1(9) . . ?
C54 C55 C56 120.1(9) . . ?
C57 C56 C55 119.9(8) . . ?
C56 C57 C58 120.9(8) . . ?
C57 C58 C53 118.9(7) . . ?
C60 C59 P4 124.1(5) . . ?
C64 C59 P4 119.3(4) . . ?
C64 C59 C60 116.6(5) . . ?
C61 C60 C59 123.7(8) . . ?
C60 C61 C62 119.7(10) . . ?
C61 C62 C63 123.5(8) . . ?
C62 C63 C64 119.8(8) . . ?
C63 C64 C59 116.7(7) . . ?
O1T S1T C1T 101.5(3) . . ?
O2T S1T O1T 113.4(3) . . ?
O2T S1T O3T 119.7(4) . . ?
O2T S1T C1T 103.9(4) . . ?
O3T S1T O1T 112.1(3) . . ?
O3T S1T C1T 103.6(4) . . ?
S1T O1T Tb1 157.7(3) . . ?
F1T C1T S1T 113.2(5) . . ?
F1T C1T F2T 107.2(6) . . ?
F1T C1T F3T 108.3(7) . . ?
F2T C1T S1T 108.8(5) . . ?
F3T C1T S1T 112.7(5) . . ?
F3T C1T F2T 106.3(6) . . ?
O4T S2T C2T 101.0(8) . . ?
O5T S2T O4T 111.0(10) . . ?
O5T S2T O6T 120.7(12) . . ?
O5T S2T C2T 100.5(8) . . ?
O6T S2T O4T 111.8(11) . . ?
O6T S2T C2T 109.3(9) . . ?
S2T O4T Tb1 148.3(10) . . ?
F4T C2T S2T 121.6(9) . . ?
F4T C2T F5T 104.5(10) . . ?
F4T C2T F6T 111.1(12) . . ?
F5T C2T S2T 98.0(8) . . ?
F6T C2T S2T 113.8(11) . . ?
F6T C2T F5T 105.1(11) . . ?
04R S2R 06R 111.4(12) . . ?
04R S2R C2R 107.9(13) . . ?
O5R S2R 04R 118.2(14) . . ?
O5R S2R 06R 114.4(12) . . ?
O5R S2R C2R 106.1(10) . . ?
06R S2R C2R 96.0(10) . . ?
S2R 04R Tb1 155.1(18) . . ?
F4R C2R S2R 94.3(12) . . ?
F4R C2R F5R 110(2) . . ?
F4R C2R F6R 107.9(19) . . ?
F5R C2R S2R 114.5(16) . . ?
F6R C2R S2R 117.1(17) . . ?
F6R C2R F5R 111.2(18) . . ?
O7T S3T C3T 105.3(11) . . ?
O8T S3T O7T 114.0(13) . . ?
O8T S3T C3T 105.6(13) . . ?
O9T S3T O7T 110.9(12) . . ?
O9T S3T O8T 117.0(13) . . ?
O9T S3T C3T 102.4(11) . . ?
F7T C3T S3T 113.8(13) . . ?
F7T C3T F8T 106.2(18) . . ?
F7T C3T F9T 103.3(16) . . ?
F8T C3T S3T 111.3(15) . . ?
F9T C3T S3T 113.8(15) . . ?
F9T C3T F8T 107.8(16) . . ?
O7R S3R C3R 104.9(15) . . ?
O8R S3R O7R 113.7(14) . . ?
O8R S3R C3R 106.9(12) . . ?
O9R S3R O7R 110.0(14) . . ?
O9R S3R O8R 117.4(15) . . ?
O9R S3R C3R 102.5(14) . . ?
F7R C3R S3R 114.5(16) . . ?
F7R C3R F8R 110(2) . . ?
F7R C3R F9R 102.0(16) . . ?
F8R C3R S3R 112.4(15) . . ?
F9R C3R S3R 112.4(15) . . ?
F9R C3R F8R 104.6(18) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.000 176.2 44.5 ?


_olex2_submission_special_instructions 'No special instructions were received'
